USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 18 ASN : amide:sc= 0.831 K(o=0.4,f=-11!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.434 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 2.36 (180deg=2.19) USER MOD Single : A 10 MET CE :methyl 174:sc= 0 (180deg=-0.0355) USER MOD Single : A 11 SER OG : rot 52:sc= 1.05 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.854 K(o=0.85,f=-3.7!) USER MOD Single : A 22 ASN : amide:sc= 0.416 X(o=0.42,f=-0.03) USER MOD Single : A 24 SER OG : rot 12:sc= 0.812 USER MOD Single : A 25 GLN : amide:sc= 1.22 K(o=1.2,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -6.701 -0.873 2.613 1.00 0.00 N ATOM 80 CA TRP A 6 -5.256 -0.667 2.683 1.00 0.00 C ATOM 81 C TRP A 6 -4.520 -1.200 3.920 1.00 0.00 C ATOM 82 O TRP A 6 -5.103 -1.662 4.901 1.00 0.00 O ATOM 83 CB TRP A 6 -4.952 0.823 2.475 1.00 0.00 C ATOM 84 CG TRP A 6 -5.681 1.450 1.339 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.675 2.362 1.398 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.438 1.211 -0.070 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.054 2.697 0.112 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.360 1.969 -0.834 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.491 0.435 -0.754 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.398 1.877 -2.231 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.499 0.352 -2.159 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.482 1.042 -2.892 1.00 0.00 C ATOM 0 HA TRP A 6 -4.855 -1.288 1.882 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.198 1.362 3.390 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.881 0.943 2.313 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.104 2.764 2.304 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.761 3.397 -0.111 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.744 -0.107 -0.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.125 2.443 -2.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.754 -0.238 -2.672 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.532 0.929 -3.965 1.00 0.00 H new ATOM 103 N GLU A 7 -3.196 -1.141 3.808 1.00 0.00 N ATOM 104 CA GLU A 7 -2.152 -1.341 4.796 1.00 0.00 C ATOM 105 C GLU A 7 -1.003 -0.382 4.424 1.00 0.00 C ATOM 106 O GLU A 7 -0.735 -0.157 3.238 1.00 0.00 O ATOM 107 CB GLU A 7 -1.670 -2.794 4.733 1.00 0.00 C ATOM 108 CG GLU A 7 -1.567 -3.468 6.100 1.00 0.00 C ATOM 109 CD GLU A 7 -0.343 -2.923 6.832 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.461 -1.830 7.430 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.742 -3.535 6.690 1.00 0.00 O ATOM 0 H GLU A 7 -2.782 -0.923 2.902 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.509 -1.143 5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.353 -3.367 4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.694 -2.823 4.249 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.469 -3.279 6.682 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.485 -4.548 5.982 1.00 0.00 H new ATOM 118 N LYS A 8 -0.322 0.173 5.430 1.00 0.00 N ATOM 119 CA LYS A 8 0.693 1.225 5.252 1.00 0.00 C ATOM 120 C LYS A 8 2.089 0.632 5.078 1.00 0.00 C ATOM 121 O LYS A 8 2.527 -0.124 5.950 1.00 0.00 O ATOM 122 CB LYS A 8 0.685 2.284 6.378 1.00 0.00 C ATOM 123 CG LYS A 8 -0.520 2.308 7.335 1.00 0.00 C ATOM 124 CD LYS A 8 -0.570 1.288 8.491 1.00 0.00 C ATOM 125 CE LYS A 8 0.763 0.872 9.141 1.00 0.00 C ATOM 126 NZ LYS A 8 1.406 -0.271 8.447 1.00 0.00 N ATOM 0 H LYS A 8 -0.459 -0.096 6.404 1.00 0.00 H new ATOM 0 HA LYS A 8 0.419 1.746 4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.585 2.142 6.977 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.763 3.267 5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.575 3.305 7.772 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.420 2.172 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.210 1.699 9.272 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.058 0.386 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.444 1.723 9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.587 0.607 10.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.193 -0.629 9.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.708 -1.028 8.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.769 0.043 7.524 1.00 0.00 H new ATOM 140 N ARG A 9 2.795 1.000 4.003 1.00 0.00 N ATOM 141 CA ARG A 9 4.096 0.429 3.619 1.00 0.00 C ATOM 142 C ARG A 9 5.080 1.518 3.181 1.00 0.00 C ATOM 143 O ARG A 9 4.682 2.655 2.948 1.00 0.00 O ATOM 144 CB ARG A 9 3.867 -0.604 2.499 1.00 0.00 C ATOM 145 CG ARG A 9 2.959 -1.788 2.881 1.00 0.00 C ATOM 146 CD ARG A 9 3.528 -2.635 4.031 1.00 0.00 C ATOM 147 NE ARG A 9 2.520 -3.544 4.595 1.00 0.00 N ATOM 148 CZ ARG A 9 2.161 -4.739 4.163 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.624 -5.271 3.055 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.297 -5.403 4.883 1.00 0.00 N ATOM 0 H ARG A 9 2.471 1.721 3.358 1.00 0.00 H new ATOM 0 HA ARG A 9 4.544 -0.063 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.432 -0.095 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.834 -0.995 2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.978 -1.409 3.167 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.813 -2.423 2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.377 -3.215 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.902 -1.977 4.815 1.00 0.00 H new ATOM 0 HE ARG A 9 2.035 -3.208 5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.294 -4.756 2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.314 -6.199 2.766 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.928 -4.995 5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.992 -6.330 4.587 1.00 0.00 H new ATOM 164 N MET A 10 6.366 1.180 3.073 1.00 0.00 N ATOM 165 CA MET A 10 7.438 2.135 2.773 1.00 0.00 C ATOM 166 C MET A 10 8.043 1.871 1.391 1.00 0.00 C ATOM 167 O MET A 10 8.238 0.726 0.991 1.00 0.00 O ATOM 168 CB MET A 10 8.507 2.106 3.876 1.00 0.00 C ATOM 169 CG MET A 10 8.068 2.818 5.168 1.00 0.00 C ATOM 170 SD MET A 10 6.712 2.078 6.129 1.00 0.00 S ATOM 171 CE MET A 10 7.499 0.548 6.700 1.00 0.00 C ATOM 0 H MET A 10 6.698 0.223 3.193 1.00 0.00 H new ATOM 0 HA MET A 10 7.010 3.137 2.749 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.753 1.070 4.106 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.417 2.575 3.502 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.938 2.893 5.820 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.776 3.835 4.907 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.832 0.032 7.391 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.705 -0.096 5.845 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.434 0.787 7.208 1.00 0.00 H new ATOM 181 N SER A 11 8.345 2.957 0.677 1.00 0.00 N ATOM 182 CA SER A 11 8.858 2.984 -0.691 1.00 0.00 C ATOM 183 C SER A 11 9.958 4.048 -0.784 1.00 0.00 C ATOM 184 O SER A 11 9.672 5.223 -1.053 1.00 0.00 O ATOM 185 CB SER A 11 7.708 3.287 -1.664 1.00 0.00 C ATOM 186 OG SER A 11 7.148 4.546 -1.347 1.00 0.00 O ATOM 0 H SER A 11 8.231 3.895 1.062 1.00 0.00 H new ATOM 0 HA SER A 11 9.282 2.016 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.075 3.287 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.946 2.510 -1.598 1.00 0.00 H new ATOM 0 HG SER A 11 7.860 5.218 -1.298 1.00 0.00 H new ATOM 206 N ARG A 13 9.513 7.562 0.783 1.00 0.00 N ATOM 207 CA ARG A 13 8.068 7.789 0.951 1.00 0.00 C ATOM 208 C ARG A 13 7.331 6.623 1.619 1.00 0.00 C ATOM 209 O ARG A 13 7.806 5.489 1.649 1.00 0.00 O ATOM 210 CB ARG A 13 7.420 8.118 -0.415 1.00 0.00 C ATOM 211 CG ARG A 13 6.650 9.451 -0.381 1.00 0.00 C ATOM 212 CD ARG A 13 5.543 9.540 -1.439 1.00 0.00 C ATOM 213 NE ARG A 13 4.359 8.763 -1.028 1.00 0.00 N ATOM 214 CZ ARG A 13 3.114 8.871 -1.469 1.00 0.00 C ATOM 215 NH1 ARG A 13 2.735 9.673 -2.432 1.00 0.00 N ATOM 216 NH2 ARG A 13 2.193 8.121 -0.934 1.00 0.00 N ATOM 0 HA ARG A 13 7.969 8.637 1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.194 8.165 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.741 7.314 -0.697 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.210 9.583 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.352 10.272 -0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.264 10.582 -1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.915 9.166 -2.393 1.00 0.00 H new ATOM 0 HE ARG A 13 4.518 8.052 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.419 10.270 -2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.756 9.701 -2.717 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.436 7.467 -0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.228 8.188 -1.259 1.00 0.00 H new ATOM 230 N VAL A 14 6.126 6.924 2.109 1.00 0.00 N ATOM 231 CA VAL A 14 5.134 5.953 2.592 1.00 0.00 C ATOM 232 C VAL A 14 4.082 5.768 1.490 1.00 0.00 C ATOM 233 O VAL A 14 3.708 6.740 0.828 1.00 0.00 O ATOM 234 CB VAL A 14 4.495 6.430 3.916 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.550 5.380 4.517 1.00 0.00 C ATOM 236 CG2 VAL A 14 5.568 6.757 4.963 1.00 0.00 C ATOM 0 H VAL A 14 5.799 7.887 2.184 1.00 0.00 H new ATOM 0 HA VAL A 14 5.612 4.997 2.806 1.00 0.00 H new ATOM 0 HB VAL A 14 3.924 7.325 3.667 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.126 5.761 5.446 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.747 5.167 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.106 4.465 4.721 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.089 7.090 5.884 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.163 5.866 5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.216 7.548 4.585 1.00 0.00 H new ATOM 246 N TYR A 15 3.589 4.546 1.289 1.00 0.00 N ATOM 247 CA TYR A 15 2.576 4.190 0.292 1.00 0.00 C ATOM 248 C TYR A 15 1.524 3.234 0.875 1.00 0.00 C ATOM 249 O TYR A 15 1.682 2.717 1.987 1.00 0.00 O ATOM 250 CB TYR A 15 3.257 3.625 -0.967 1.00 0.00 C ATOM 251 CG TYR A 15 3.565 2.137 -0.954 1.00 0.00 C ATOM 252 CD1 TYR A 15 4.738 1.649 -0.349 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.675 1.237 -1.575 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.053 0.279 -0.414 1.00 0.00 C ATOM 255 CE2 TYR A 15 2.956 -0.141 -1.593 1.00 0.00 C ATOM 256 CZ TYR A 15 4.155 -0.623 -1.028 1.00 0.00 C ATOM 257 OH TYR A 15 4.431 -1.953 -1.055 1.00 0.00 O ATOM 0 H TYR A 15 3.896 3.743 1.838 1.00 0.00 H new ATOM 0 HA TYR A 15 2.034 5.090 0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.618 3.835 -1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.190 4.166 -1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.399 2.329 0.167 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.773 1.608 -2.039 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.980 -0.083 0.005 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.254 -0.830 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 15 3.707 -2.428 -1.515 1.00 0.00 H new ATOM 267 N TYR A 16 0.434 3.005 0.134 1.00 0.00 N ATOM 268 CA TYR A 16 -0.658 2.129 0.557 1.00 0.00 C ATOM 269 C TYR A 16 -0.683 0.861 -0.299 1.00 0.00 C ATOM 270 O TYR A 16 -0.742 0.955 -1.523 1.00 0.00 O ATOM 271 CB TYR A 16 -1.992 2.881 0.426 1.00 0.00 C ATOM 272 CG TYR A 16 -2.450 3.768 1.573 1.00 0.00 C ATOM 273 CD1 TYR A 16 -1.590 4.191 2.610 1.00 0.00 C ATOM 274 CD2 TYR A 16 -3.803 4.151 1.598 1.00 0.00 C ATOM 275 CE1 TYR A 16 -2.092 4.979 3.663 1.00 0.00 C ATOM 276 CE2 TYR A 16 -4.317 4.918 2.657 1.00 0.00 C ATOM 277 CZ TYR A 16 -3.458 5.335 3.699 1.00 0.00 C ATOM 278 OH TYR A 16 -3.930 6.082 4.733 1.00 0.00 O ATOM 0 H TYR A 16 0.286 3.427 -0.783 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.505 1.840 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.934 3.502 -0.468 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.772 2.140 0.250 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.547 3.910 2.595 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.456 3.851 0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.429 5.313 4.447 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.363 5.187 2.675 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.889 6.243 4.610 1.00 0.00 H new ATOM 288 N PHE A 17 -0.700 -0.319 0.330 1.00 0.00 N ATOM 289 CA PHE A 17 -0.947 -1.600 -0.341 1.00 0.00 C ATOM 290 C PHE A 17 -2.279 -2.177 0.129 1.00 0.00 C ATOM 291 O PHE A 17 -2.653 -2.005 1.284 1.00 0.00 O ATOM 292 CB PHE A 17 0.230 -2.566 -0.157 1.00 0.00 C ATOM 293 CG PHE A 17 -0.127 -3.988 0.240 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.400 -4.276 1.588 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.236 -5.007 -0.726 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.807 -5.562 1.977 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.619 -6.305 -0.336 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.911 -6.581 1.012 1.00 0.00 C ATOM 0 H PHE A 17 -0.540 -0.413 1.333 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.023 -1.436 -1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.793 -2.602 -1.089 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.896 -2.155 0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.296 -3.500 2.332 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.026 -4.794 -1.764 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.039 -5.768 3.011 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.689 -7.091 -1.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.215 -7.575 1.306 1.00 0.00 H new ATOM 308 N ASN A 18 -3.015 -2.834 -0.767 1.00 0.00 N ATOM 309 CA ASN A 18 -4.352 -3.334 -0.446 1.00 0.00 C ATOM 310 C ASN A 18 -4.271 -4.745 0.157 1.00 0.00 C ATOM 311 O ASN A 18 -3.888 -5.692 -0.525 1.00 0.00 O ATOM 312 CB ASN A 18 -5.280 -3.220 -1.666 1.00 0.00 C ATOM 313 CG ASN A 18 -6.735 -3.480 -1.301 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.048 -4.372 -0.532 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.690 -2.789 -1.880 1.00 0.00 N ATOM 0 H ASN A 18 -2.709 -3.032 -1.720 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.803 -2.710 0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.187 -2.225 -2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.965 -3.931 -2.429 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.667 -3.004 -1.682 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.455 -2.037 -2.528 1.00 0.00 H new ATOM 322 N HIS A 19 -4.698 -4.901 1.419 1.00 0.00 N ATOM 323 CA HIS A 19 -4.645 -6.173 2.150 1.00 0.00 C ATOM 324 C HIS A 19 -5.753 -7.166 1.752 1.00 0.00 C ATOM 325 O HIS A 19 -5.816 -8.254 2.319 1.00 0.00 O ATOM 326 CB HIS A 19 -4.561 -5.910 3.668 1.00 0.00 C ATOM 327 CG HIS A 19 -5.843 -5.469 4.340 1.00 0.00 C ATOM 328 ND1 HIS A 19 -6.131 -4.212 4.854 1.00 0.00 N ATOM 329 CD2 HIS A 19 -6.904 -6.284 4.636 1.00 0.00 C ATOM 330 CE1 HIS A 19 -7.352 -4.262 5.418 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.841 -5.513 5.297 1.00 0.00 N ATOM 0 H HIS A 19 -5.095 -4.137 1.966 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.730 -6.685 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.214 -6.821 4.155 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.802 -5.147 3.842 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -5.524 -3.394 4.812 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.992 -7.334 4.397 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.859 -3.434 5.891 1.00 0.00 H new ATOM 340 N ILE A 20 -6.623 -6.793 0.804 1.00 0.00 N ATOM 341 CA ILE A 20 -7.706 -7.610 0.241 1.00 0.00 C ATOM 342 C ILE A 20 -7.473 -7.842 -1.264 1.00 0.00 C ATOM 343 O ILE A 20 -7.529 -8.973 -1.734 1.00 0.00 O ATOM 344 CB ILE A 20 -9.079 -6.931 0.493 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.221 -6.407 1.944 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.207 -7.915 0.135 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.549 -5.704 2.247 1.00 0.00 C ATOM 0 H ILE A 20 -6.588 -5.863 0.387 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.711 -8.580 0.737 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.150 -6.054 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.105 -7.245 2.631 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.405 -5.714 2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.173 -7.441 0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.126 -8.195 -0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.122 -8.807 0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.556 -5.372 3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.663 -4.842 1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.374 -6.397 2.082 1.00 0.00 H new ATOM 359 N THR A 21 -7.185 -6.765 -2.006 1.00 0.00 N ATOM 360 CA THR A 21 -7.081 -6.736 -3.479 1.00 0.00 C ATOM 361 C THR A 21 -5.636 -6.862 -3.995 1.00 0.00 C ATOM 362 O THR A 21 -5.423 -6.865 -5.203 1.00 0.00 O ATOM 363 CB THR A 21 -7.712 -5.441 -4.053 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.745 -4.928 -3.240 1.00 0.00 O ATOM 365 CG2 THR A 21 -8.326 -5.625 -5.440 1.00 0.00 C ATOM 0 H THR A 21 -7.011 -5.852 -1.585 1.00 0.00 H new ATOM 0 HA THR A 21 -7.631 -7.610 -3.827 1.00 0.00 H new ATOM 0 HB THR A 21 -6.867 -4.753 -4.098 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.106 -4.112 -3.646 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.749 -4.679 -5.779 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.555 -5.950 -6.139 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.113 -6.378 -5.393 1.00 0.00 H new ATOM 373 N ASN A 22 -4.634 -6.872 -3.104 1.00 0.00 N ATOM 374 CA ASN A 22 -3.192 -6.864 -3.397 1.00 0.00 C ATOM 375 C ASN A 22 -2.689 -5.743 -4.339 1.00 0.00 C ATOM 376 O ASN A 22 -1.600 -5.849 -4.906 1.00 0.00 O ATOM 377 CB ASN A 22 -2.680 -8.284 -3.721 1.00 0.00 C ATOM 378 CG ASN A 22 -3.024 -8.790 -5.116 1.00 0.00 C ATOM 379 OD1 ASN A 22 -3.775 -9.737 -5.290 1.00 0.00 O ATOM 380 ND2 ASN A 22 -2.446 -8.198 -6.141 1.00 0.00 N ATOM 0 H ASN A 22 -4.818 -6.887 -2.101 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.707 -6.562 -2.469 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.597 -8.299 -3.602 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.091 -8.978 -2.988 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.624 -8.530 -7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.820 -7.408 -5.987 1.00 0.00 H new ATOM 387 N ALA A 23 -3.464 -4.665 -4.496 1.00 0.00 N ATOM 388 CA ALA A 23 -3.073 -3.450 -5.200 1.00 0.00 C ATOM 389 C ALA A 23 -2.007 -2.646 -4.424 1.00 0.00 C ATOM 390 O ALA A 23 -1.646 -2.969 -3.287 1.00 0.00 O ATOM 391 CB ALA A 23 -4.339 -2.623 -5.462 1.00 0.00 C ATOM 0 H ALA A 23 -4.412 -4.618 -4.122 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.604 -3.713 -6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.073 -1.707 -5.989 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.033 -3.203 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.812 -2.371 -4.513 1.00 0.00 H new ATOM 397 N SER A 24 -1.472 -1.582 -5.030 1.00 0.00 N ATOM 398 CA SER A 24 -0.500 -0.683 -4.394 1.00 0.00 C ATOM 399 C SER A 24 -0.567 0.719 -4.997 1.00 0.00 C ATOM 400 O SER A 24 -0.688 0.854 -6.215 1.00 0.00 O ATOM 401 CB SER A 24 0.906 -1.270 -4.523 1.00 0.00 C ATOM 402 OG SER A 24 0.991 -2.390 -3.664 1.00 0.00 O ATOM 0 H SER A 24 -1.703 -1.316 -5.987 1.00 0.00 H new ATOM 0 HA SER A 24 -0.748 -0.592 -3.336 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.103 -1.564 -5.554 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.656 -0.526 -4.255 1.00 0.00 H new ATOM 0 HG SER A 24 0.095 -2.625 -3.343 1.00 0.00 H new ATOM 408 N GLN A 25 -0.545 1.757 -4.152 1.00 0.00 N ATOM 409 CA GLN A 25 -0.812 3.146 -4.536 1.00 0.00 C ATOM 410 C GLN A 25 0.014 4.166 -3.754 1.00 0.00 C ATOM 411 O GLN A 25 0.225 4.042 -2.546 1.00 0.00 O ATOM 412 CB GLN A 25 -2.280 3.514 -4.263 1.00 0.00 C ATOM 413 CG GLN A 25 -3.336 2.659 -4.963 1.00 0.00 C ATOM 414 CD GLN A 25 -3.474 2.961 -6.451 1.00 0.00 C ATOM 415 OE1 GLN A 25 -4.411 3.626 -6.874 1.00 0.00 O ATOM 416 NE2 GLN A 25 -2.586 2.483 -7.299 1.00 0.00 N ATOM 0 H GLN A 25 -0.336 1.650 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.554 3.191 -5.594 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.452 3.458 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.432 4.553 -4.556 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.083 1.607 -4.836 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.299 2.816 -4.478 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.802 1.928 -6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.683 2.668 -8.297 1.00 0.00 H new ATOM 425 N PHE A 26 0.344 5.256 -4.450 1.00 0.00 N ATOM 426 CA PHE A 26 0.938 6.468 -3.881 1.00 0.00 C ATOM 427 C PHE A 26 -0.127 7.522 -3.523 1.00 0.00 C ATOM 428 O PHE A 26 0.161 8.450 -2.764 1.00 0.00 O ATOM 429 CB PHE A 26 1.961 7.020 -4.881 1.00 0.00 C ATOM 430 CG PHE A 26 3.198 6.154 -5.014 1.00 0.00 C ATOM 431 CD1 PHE A 26 4.210 6.241 -4.040 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.337 5.255 -6.089 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.360 5.444 -4.144 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.485 4.448 -6.185 1.00 0.00 C ATOM 435 CZ PHE A 26 5.498 4.543 -5.214 1.00 0.00 C ATOM 0 H PHE A 26 0.201 5.322 -5.458 1.00 0.00 H new ATOM 0 HA PHE A 26 1.436 6.217 -2.944 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.488 7.117 -5.858 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.259 8.021 -4.570 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.101 6.923 -3.210 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.563 5.185 -6.839 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.140 5.523 -3.401 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.589 3.754 -7.006 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.380 3.925 -5.290 1.00 0.00 H new