USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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= 1.26 K(o=1.3,f=-12!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= 2.44 (180deg=1.19) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -51:sc= 1.1 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= -0.0872 K(o=-0.087,f=-1.9) USER MOD Single : A 22 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.036) USER MOD Single : A 24 SER OG : rot 64:sc= 1.17 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.33!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.405 -2.226 3.687 1.00 0.00 N ATOM 80 CA TRP A 6 -6.187 -1.472 3.360 1.00 0.00 C ATOM 81 C TRP A 6 -5.194 -1.360 4.527 1.00 0.00 C ATOM 82 O TRP A 6 -5.446 -1.763 5.667 1.00 0.00 O ATOM 83 CB TRP A 6 -6.549 -0.088 2.807 1.00 0.00 C ATOM 84 CG TRP A 6 -5.827 0.401 1.593 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.717 1.170 1.577 1.00 0.00 C ATOM 86 CD2 TRP A 6 -6.237 0.293 0.200 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.429 1.532 0.277 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.370 1.077 -0.604 1.00 0.00 C ATOM 89 CE3 TRP A 6 -7.297 -0.352 -0.453 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.565 1.269 -1.975 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -7.523 -0.173 -1.833 1.00 0.00 C ATOM 92 CH2 TRP A 6 -6.661 0.642 -2.595 1.00 0.00 C ATOM 0 HA TRP A 6 -5.669 -2.044 2.590 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.615 -0.088 2.582 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.392 0.640 3.603 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.144 1.457 2.446 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.610 2.076 0.005 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.953 -0.998 0.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.888 1.886 -2.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.360 -0.662 -2.309 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.841 0.784 -3.650 1.00 0.00 H new ATOM 103 N GLU A 7 -4.034 -0.814 4.179 1.00 0.00 N ATOM 104 CA GLU A 7 -2.805 -0.742 4.967 1.00 0.00 C ATOM 105 C GLU A 7 -1.803 0.277 4.389 1.00 0.00 C ATOM 106 O GLU A 7 -1.973 0.771 3.274 1.00 0.00 O ATOM 107 CB GLU A 7 -2.180 -2.149 4.944 1.00 0.00 C ATOM 108 CG GLU A 7 -2.218 -2.815 6.324 1.00 0.00 C ATOM 109 CD GLU A 7 -1.063 -2.330 7.204 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.884 -1.099 7.364 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.260 -3.193 7.633 1.00 0.00 O ATOM 0 H GLU A 7 -3.918 -0.375 3.266 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.039 -0.413 5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.714 -2.771 4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.147 -2.082 4.602 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.168 -2.594 6.811 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.162 -3.898 6.210 1.00 0.00 H new ATOM 118 N LYS A 8 -0.728 0.555 5.139 1.00 0.00 N ATOM 119 CA LYS A 8 0.352 1.486 4.765 1.00 0.00 C ATOM 120 C LYS A 8 1.747 0.859 4.884 1.00 0.00 C ATOM 121 O LYS A 8 2.022 0.088 5.809 1.00 0.00 O ATOM 122 CB LYS A 8 0.176 2.844 5.476 1.00 0.00 C ATOM 123 CG LYS A 8 -0.024 2.810 7.002 1.00 0.00 C ATOM 124 CD LYS A 8 1.282 2.658 7.802 1.00 0.00 C ATOM 125 CE LYS A 8 1.188 1.626 8.934 1.00 0.00 C ATOM 126 NZ LYS A 8 1.153 0.236 8.420 1.00 0.00 N ATOM 0 H LYS A 8 -0.579 0.126 6.052 1.00 0.00 H new ATOM 0 HA LYS A 8 0.268 1.701 3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.053 3.455 5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.681 3.351 5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.524 3.727 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.690 1.984 7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.084 2.369 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.555 3.625 8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.041 1.743 9.603 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.292 1.817 9.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.631 -0.395 9.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.165 -0.066 8.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.638 0.193 7.501 1.00 0.00 H new ATOM 140 N ARG A 9 2.625 1.176 3.928 1.00 0.00 N ATOM 141 CA ARG A 9 3.936 0.554 3.694 1.00 0.00 C ATOM 142 C ARG A 9 4.982 1.599 3.281 1.00 0.00 C ATOM 143 O ARG A 9 4.647 2.742 2.977 1.00 0.00 O ATOM 144 CB ARG A 9 3.776 -0.493 2.568 1.00 0.00 C ATOM 145 CG ARG A 9 2.930 -1.729 2.918 1.00 0.00 C ATOM 146 CD ARG A 9 3.649 -2.656 3.908 1.00 0.00 C ATOM 147 NE ARG A 9 2.763 -3.725 4.402 1.00 0.00 N ATOM 148 CZ ARG A 9 1.982 -3.649 5.474 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.871 -2.574 6.205 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.231 -4.642 5.876 1.00 0.00 N ATOM 0 H ARG A 9 2.430 1.918 3.255 1.00 0.00 H new ATOM 0 HA ARG A 9 4.281 0.085 4.615 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.329 -0.003 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.768 -0.829 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.980 -1.409 3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.700 -2.281 2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.519 -3.100 3.424 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.018 -2.071 4.751 1.00 0.00 H new ATOM 0 HE ARG A 9 2.748 -4.598 3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.400 -1.736 5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.256 -2.572 7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.229 -5.522 5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.647 -4.537 6.706 1.00 0.00 H new ATOM 164 N MET A 10 6.256 1.201 3.244 1.00 0.00 N ATOM 165 CA MET A 10 7.378 2.053 2.852 1.00 0.00 C ATOM 166 C MET A 10 8.112 1.452 1.648 1.00 0.00 C ATOM 167 O MET A 10 8.227 0.234 1.524 1.00 0.00 O ATOM 168 CB MET A 10 8.323 2.250 4.048 1.00 0.00 C ATOM 169 CG MET A 10 7.760 3.198 5.119 1.00 0.00 C ATOM 170 SD MET A 10 6.432 2.536 6.169 1.00 0.00 S ATOM 171 CE MET A 10 6.085 3.999 7.180 1.00 0.00 C ATOM 0 H MET A 10 6.541 0.254 3.492 1.00 0.00 H new ATOM 0 HA MET A 10 7.001 3.030 2.551 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.529 1.281 4.503 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.275 2.643 3.689 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.581 3.511 5.764 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.387 4.093 4.621 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.287 3.772 7.887 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.984 4.285 7.726 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.775 4.821 6.535 1.00 0.00 H new ATOM 181 N SER A 11 8.614 2.325 0.769 1.00 0.00 N ATOM 182 CA SER A 11 9.303 1.993 -0.484 1.00 0.00 C ATOM 183 C SER A 11 10.677 2.680 -0.569 1.00 0.00 C ATOM 184 O SER A 11 11.081 3.161 -1.630 1.00 0.00 O ATOM 185 CB SER A 11 8.385 2.324 -1.668 1.00 0.00 C ATOM 186 OG SER A 11 9.051 2.112 -2.892 1.00 0.00 O ATOM 0 H SER A 11 8.548 3.332 0.918 1.00 0.00 H new ATOM 0 HA SER A 11 9.513 0.924 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.489 1.704 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.058 3.362 -1.602 1.00 0.00 H new ATOM 0 HG SER A 11 9.914 2.575 -2.879 1.00 0.00 H new ATOM 206 N ARG A 13 10.084 6.874 0.402 1.00 0.00 N ATOM 207 CA ARG A 13 8.658 7.218 0.382 1.00 0.00 C ATOM 208 C ARG A 13 7.773 6.199 1.095 1.00 0.00 C ATOM 209 O ARG A 13 8.098 5.019 1.208 1.00 0.00 O ATOM 210 CB ARG A 13 8.193 7.393 -1.078 1.00 0.00 C ATOM 211 CG ARG A 13 7.915 8.858 -1.451 1.00 0.00 C ATOM 212 CD ARG A 13 6.740 9.528 -0.720 1.00 0.00 C ATOM 213 NE ARG A 13 5.460 8.822 -0.922 1.00 0.00 N ATOM 214 CZ ARG A 13 4.359 9.249 -1.523 1.00 0.00 C ATOM 215 NH1 ARG A 13 4.263 10.396 -2.151 1.00 0.00 N ATOM 216 NH2 ARG A 13 3.311 8.470 -1.487 1.00 0.00 N ATOM 0 HA ARG A 13 8.551 8.152 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.955 6.993 -1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.289 6.806 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.817 9.439 -1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.727 8.910 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.960 9.572 0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.641 10.556 -1.068 1.00 0.00 H new ATOM 0 HE ARG A 13 5.417 7.874 -0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.068 11.021 -2.198 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.383 10.663 -2.593 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.360 7.571 -1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.443 8.761 -1.937 1.00 0.00 H new ATOM 230 N VAL A 14 6.600 6.694 1.492 1.00 0.00 N ATOM 231 CA VAL A 14 5.465 5.916 2.009 1.00 0.00 C ATOM 232 C VAL A 14 4.508 5.585 0.856 1.00 0.00 C ATOM 233 O VAL A 14 4.318 6.412 -0.041 1.00 0.00 O ATOM 234 CB VAL A 14 4.742 6.691 3.135 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.603 5.889 3.784 1.00 0.00 C ATOM 236 CG2 VAL A 14 5.720 7.093 4.250 1.00 0.00 C ATOM 0 H VAL A 14 6.403 7.694 1.462 1.00 0.00 H new ATOM 0 HA VAL A 14 5.830 4.983 2.438 1.00 0.00 H new ATOM 0 HB VAL A 14 4.322 7.572 2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.136 6.488 4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.860 5.636 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.004 4.974 4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.182 7.636 5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.171 6.198 4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.501 7.730 3.836 1.00 0.00 H new ATOM 246 N TYR A 15 3.880 4.409 0.887 1.00 0.00 N ATOM 247 CA TYR A 15 2.788 4.019 -0.006 1.00 0.00 C ATOM 248 C TYR A 15 1.682 3.297 0.774 1.00 0.00 C ATOM 249 O TYR A 15 1.853 2.943 1.940 1.00 0.00 O ATOM 250 CB TYR A 15 3.322 3.197 -1.191 1.00 0.00 C ATOM 251 CG TYR A 15 3.649 1.737 -0.935 1.00 0.00 C ATOM 252 CD1 TYR A 15 4.925 1.370 -0.468 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.705 0.738 -1.251 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.281 0.012 -0.369 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.045 -0.623 -1.131 1.00 0.00 C ATOM 256 CZ TYR A 15 4.339 -0.988 -0.702 1.00 0.00 C ATOM 257 OH TYR A 15 4.667 -2.304 -0.584 1.00 0.00 O ATOM 0 H TYR A 15 4.125 3.679 1.555 1.00 0.00 H new ATOM 0 HA TYR A 15 2.336 4.916 -0.429 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.584 3.242 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.224 3.685 -1.561 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.634 2.134 -0.184 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.717 1.018 -1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.271 -0.265 -0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.317 -1.386 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 15 3.904 -2.857 -0.853 1.00 0.00 H new ATOM 267 N TYR A 16 0.522 3.107 0.146 1.00 0.00 N ATOM 268 CA TYR A 16 -0.656 2.527 0.784 1.00 0.00 C ATOM 269 C TYR A 16 -1.210 1.396 -0.080 1.00 0.00 C ATOM 270 O TYR A 16 -1.268 1.538 -1.300 1.00 0.00 O ATOM 271 CB TYR A 16 -1.707 3.618 0.972 1.00 0.00 C ATOM 272 CG TYR A 16 -1.567 4.529 2.173 1.00 0.00 C ATOM 273 CD1 TYR A 16 -0.590 5.541 2.206 1.00 0.00 C ATOM 274 CD2 TYR A 16 -2.501 4.416 3.223 1.00 0.00 C ATOM 275 CE1 TYR A 16 -0.540 6.431 3.296 1.00 0.00 C ATOM 276 CE2 TYR A 16 -2.470 5.315 4.301 1.00 0.00 C ATOM 277 CZ TYR A 16 -1.480 6.321 4.344 1.00 0.00 C ATOM 278 OH TYR A 16 -1.432 7.193 5.386 1.00 0.00 O ATOM 0 H TYR A 16 0.374 3.355 -0.832 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.386 2.116 1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.708 4.240 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.684 3.137 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.120 5.635 1.397 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.245 3.633 3.198 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.219 7.199 3.331 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.200 5.238 5.093 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.148 6.983 6.022 1.00 0.00 H new ATOM 288 N PHE A 17 -1.652 0.293 0.533 1.00 0.00 N ATOM 289 CA PHE A 17 -2.019 -0.915 -0.198 1.00 0.00 C ATOM 290 C PHE A 17 -3.186 -1.723 0.374 1.00 0.00 C ATOM 291 O PHE A 17 -3.422 -1.762 1.580 1.00 0.00 O ATOM 292 CB PHE A 17 -0.732 -1.747 -0.345 1.00 0.00 C ATOM 293 CG PHE A 17 -0.667 -3.076 0.387 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.621 -3.108 1.794 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.632 -4.282 -0.339 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.574 -4.338 2.473 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.573 -5.511 0.341 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.549 -5.540 1.745 1.00 0.00 C ATOM 0 H PHE A 17 -1.763 0.217 1.544 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.422 -0.617 -1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.576 -1.940 -1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.104 -1.135 -0.006 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.622 -2.184 2.354 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.650 -4.263 -1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.557 -4.359 3.553 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.546 -6.435 -0.217 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.511 -6.486 2.265 1.00 0.00 H new ATOM 308 N ASN A 18 -3.881 -2.409 -0.535 1.00 0.00 N ATOM 309 CA ASN A 18 -4.951 -3.352 -0.254 1.00 0.00 C ATOM 310 C ASN A 18 -4.370 -4.707 0.192 1.00 0.00 C ATOM 311 O ASN A 18 -3.680 -5.372 -0.580 1.00 0.00 O ATOM 312 CB ASN A 18 -5.802 -3.473 -1.528 1.00 0.00 C ATOM 313 CG ASN A 18 -7.041 -4.329 -1.352 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.025 -5.356 -0.691 1.00 0.00 O ATOM 315 ND2 ASN A 18 -8.123 -3.989 -2.018 1.00 0.00 N ATOM 0 H ASN A 18 -3.700 -2.313 -1.534 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.578 -3.005 0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.102 -2.476 -1.850 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.190 -3.895 -2.325 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.951 -4.583 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.134 -3.131 -2.569 1.00 0.00 H new ATOM 322 N HIS A 19 -4.714 -5.166 1.401 1.00 0.00 N ATOM 323 CA HIS A 19 -4.188 -6.405 1.992 1.00 0.00 C ATOM 324 C HIS A 19 -4.884 -7.692 1.506 1.00 0.00 C ATOM 325 O HIS A 19 -4.666 -8.757 2.086 1.00 0.00 O ATOM 326 CB HIS A 19 -4.138 -6.278 3.525 1.00 0.00 C ATOM 327 CG HIS A 19 -5.423 -6.617 4.252 1.00 0.00 C ATOM 328 ND1 HIS A 19 -5.941 -7.887 4.413 1.00 0.00 N ATOM 329 CD2 HIS A 19 -6.236 -5.753 4.926 1.00 0.00 C ATOM 330 CE1 HIS A 19 -7.046 -7.800 5.182 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.239 -6.507 5.518 1.00 0.00 N ATOM 0 H HIS A 19 -5.376 -4.681 2.007 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.168 -6.524 1.626 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.347 -6.928 3.900 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.857 -5.256 3.778 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -5.554 -8.744 4.018 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.120 -4.681 4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.672 -8.628 5.480 1.00 0.00 H new ATOM 340 N ILE A 20 -5.765 -7.586 0.506 1.00 0.00 N ATOM 341 CA ILE A 20 -6.538 -8.684 -0.092 1.00 0.00 C ATOM 342 C ILE A 20 -6.291 -8.742 -1.609 1.00 0.00 C ATOM 343 O ILE A 20 -6.055 -9.809 -2.166 1.00 0.00 O ATOM 344 CB ILE A 20 -8.049 -8.494 0.215 1.00 0.00 C ATOM 345 CG1 ILE A 20 -8.299 -8.142 1.703 1.00 0.00 C ATOM 346 CG2 ILE A 20 -8.819 -9.756 -0.211 1.00 0.00 C ATOM 347 CD1 ILE A 20 -9.769 -7.922 2.077 1.00 0.00 C ATOM 0 H ILE A 20 -5.970 -6.688 0.068 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.213 -9.629 0.342 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.418 -7.645 -0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.898 -8.944 2.323 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.738 -7.240 1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.880 -9.625 0.004 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.683 -9.922 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.441 -10.617 0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.842 -7.681 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.175 -7.099 1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.337 -8.829 1.871 1.00 0.00 H new ATOM 359 N THR A 21 -6.331 -7.578 -2.266 1.00 0.00 N ATOM 360 CA THR A 21 -6.273 -7.398 -3.727 1.00 0.00 C ATOM 361 C THR A 21 -4.908 -6.874 -4.215 1.00 0.00 C ATOM 362 O THR A 21 -4.724 -6.685 -5.411 1.00 0.00 O ATOM 363 CB THR A 21 -7.404 -6.438 -4.168 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.587 -6.635 -3.415 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.817 -6.554 -5.633 1.00 0.00 C ATOM 0 H THR A 21 -6.409 -6.689 -1.772 1.00 0.00 H new ATOM 0 HA THR A 21 -6.408 -8.379 -4.184 1.00 0.00 H new ATOM 0 HB THR A 21 -6.963 -5.456 -4.000 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.277 -6.010 -3.721 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.614 -5.841 -5.844 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.960 -6.339 -6.271 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.172 -7.565 -5.832 1.00 0.00 H new ATOM 373 N ASN A 22 -3.974 -6.561 -3.304 1.00 0.00 N ATOM 374 CA ASN A 22 -2.637 -5.986 -3.547 1.00 0.00 C ATOM 375 C ASN A 22 -2.568 -4.674 -4.365 1.00 0.00 C ATOM 376 O ASN A 22 -1.464 -4.206 -4.675 1.00 0.00 O ATOM 377 CB ASN A 22 -1.633 -7.074 -3.980 1.00 0.00 C ATOM 378 CG ASN A 22 -1.711 -7.469 -5.448 1.00 0.00 C ATOM 379 OD1 ASN A 22 -2.089 -8.576 -5.793 1.00 0.00 O ATOM 380 ND2 ASN A 22 -1.316 -6.589 -6.345 1.00 0.00 N ATOM 0 H ASN A 22 -4.142 -6.712 -2.309 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.319 -5.613 -2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.624 -6.722 -3.766 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.797 -7.963 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.325 -6.831 -7.336 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.001 -5.665 -6.049 1.00 0.00 H new ATOM 387 N ALA A 23 -3.711 -4.059 -4.693 1.00 0.00 N ATOM 388 CA ALA A 23 -3.784 -2.718 -5.267 1.00 0.00 C ATOM 389 C ALA A 23 -2.989 -1.765 -4.366 1.00 0.00 C ATOM 390 O ALA A 23 -3.245 -1.695 -3.163 1.00 0.00 O ATOM 391 CB ALA A 23 -5.255 -2.303 -5.402 1.00 0.00 C ATOM 0 H ALA A 23 -4.626 -4.491 -4.563 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.347 -2.689 -6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.313 -1.302 -5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.773 -3.007 -6.053 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.725 -2.305 -4.419 1.00 0.00 H new ATOM 397 N SER A 24 -1.998 -1.081 -4.940 1.00 0.00 N ATOM 398 CA SER A 24 -0.996 -0.306 -4.207 1.00 0.00 C ATOM 399 C SER A 24 -0.851 1.096 -4.803 1.00 0.00 C ATOM 400 O SER A 24 -0.804 1.230 -6.025 1.00 0.00 O ATOM 401 CB SER A 24 0.346 -1.050 -4.269 1.00 0.00 C ATOM 402 OG SER A 24 0.261 -2.353 -3.715 1.00 0.00 O ATOM 0 H SER A 24 -1.867 -1.050 -5.951 1.00 0.00 H new ATOM 0 HA SER A 24 -1.313 -0.197 -3.170 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.674 -1.118 -5.306 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.102 -0.477 -3.732 1.00 0.00 H new ATOM 0 HG SER A 24 -0.360 -2.894 -4.246 1.00 0.00 H new ATOM 408 N GLN A 25 -0.777 2.128 -3.954 1.00 0.00 N ATOM 409 CA GLN A 25 -0.823 3.537 -4.358 1.00 0.00 C ATOM 410 C GLN A 25 0.165 4.418 -3.593 1.00 0.00 C ATOM 411 O GLN A 25 0.338 4.287 -2.380 1.00 0.00 O ATOM 412 CB GLN A 25 -2.227 4.122 -4.130 1.00 0.00 C ATOM 413 CG GLN A 25 -3.313 3.395 -4.929 1.00 0.00 C ATOM 414 CD GLN A 25 -4.636 4.154 -4.888 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.545 3.818 -4.140 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.778 5.207 -5.667 1.00 0.00 N ATOM 0 H GLN A 25 -0.681 2.003 -2.946 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.554 3.542 -5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.468 4.071 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.225 5.177 -4.406 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.990 3.280 -5.964 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.454 2.392 -4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.020 5.486 -6.290 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.646 5.743 -5.647 1.00 0.00 H new ATOM 425 N PHE A 26 0.728 5.394 -4.304 1.00 0.00 N ATOM 426 CA PHE A 26 1.527 6.495 -3.761 1.00 0.00 C ATOM 427 C PHE A 26 0.686 7.784 -3.680 1.00 0.00 C ATOM 428 O PHE A 26 1.046 8.711 -2.956 1.00 0.00 O ATOM 429 CB PHE A 26 2.798 6.676 -4.606 1.00 0.00 C ATOM 430 CG PHE A 26 3.841 5.587 -4.411 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.671 4.322 -5.006 1.00 0.00 C ATOM 432 CD2 PHE A 26 4.996 5.839 -3.642 1.00 0.00 C ATOM 433 CE1 PHE A 26 4.638 3.317 -4.828 1.00 0.00 C ATOM 434 CE2 PHE A 26 5.971 4.839 -3.476 1.00 0.00 C ATOM 435 CZ PHE A 26 5.791 3.576 -4.067 1.00 0.00 C ATOM 0 H PHE A 26 0.636 5.442 -5.319 1.00 0.00 H new ATOM 0 HA PHE A 26 1.837 6.258 -2.743 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.518 6.710 -5.659 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.247 7.640 -4.364 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.793 4.123 -5.602 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.133 6.805 -3.178 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.495 2.345 -5.276 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.858 5.041 -2.894 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.537 2.806 -3.936 1.00 0.00 H new