USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 1 ALA N :NH3+ -158:sc= 1.23 (180deg=1.08) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -63:sc= 1.2 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.169 29.857 16.658 1.00 0.00 N ATOM 2 CA ALA A 1 16.146 28.701 17.572 1.00 0.00 C ATOM 3 C ALA A 1 17.036 28.962 18.782 1.00 0.00 C ATOM 4 O ALA A 1 18.041 29.665 18.678 1.00 0.00 O ATOM 5 CB ALA A 1 16.533 27.399 16.858 1.00 0.00 C ATOM 0 H1 ALA A 1 15.317 29.845 16.061 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.191 30.737 17.212 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.015 29.806 16.055 1.00 0.00 H new ATOM 0 HA ALA A 1 15.122 28.572 17.923 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.503 26.572 17.568 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.831 27.206 16.047 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.540 27.492 16.452 1.00 0.00 H new ATOM 13 N PHE A 2 16.683 28.408 19.941 1.00 0.00 N ATOM 14 CA PHE A 2 17.449 28.562 21.187 1.00 0.00 C ATOM 15 C PHE A 2 18.579 27.522 21.297 1.00 0.00 C ATOM 16 O PHE A 2 18.390 26.355 20.951 1.00 0.00 O ATOM 17 CB PHE A 2 16.492 28.464 22.379 1.00 0.00 C ATOM 18 CG PHE A 2 15.533 29.637 22.450 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.231 29.529 21.922 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.981 30.854 23.001 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.374 30.643 21.937 1.00 0.00 C ATOM 22 CE2 PHE A 2 15.132 31.972 23.011 1.00 0.00 C ATOM 23 CZ PHE A 2 13.832 31.861 22.476 1.00 0.00 C ATOM 0 H PHE A 2 15.848 27.832 20.047 1.00 0.00 H new ATOM 0 HA PHE A 2 17.927 29.542 21.184 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.923 27.537 22.309 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.070 28.414 23.302 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.892 28.592 21.506 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.976 30.927 23.415 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.373 30.566 21.539 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.472 32.910 23.425 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.179 32.721 22.480 1.00 0.00 H new ATOM 33 N CYS A 3 19.741 27.925 21.815 1.00 0.00 N ATOM 34 CA CYS A 3 20.857 27.036 22.146 1.00 0.00 C ATOM 35 C CYS A 3 20.820 26.656 23.640 1.00 0.00 C ATOM 36 O CYS A 3 21.008 27.513 24.506 1.00 0.00 O ATOM 37 CB CYS A 3 22.162 27.746 21.758 1.00 0.00 C ATOM 38 SG CYS A 3 23.584 26.656 21.516 1.00 0.00 S ATOM 0 H CYS A 3 19.937 28.904 22.021 1.00 0.00 H new ATOM 0 HA CYS A 3 20.784 26.102 21.589 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.993 28.307 20.839 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.407 28.471 22.534 1.00 0.00 H new ATOM 43 N ASN A 4 20.574 25.382 23.961 1.00 0.00 N ATOM 44 CA ASN A 4 20.448 24.886 25.337 1.00 0.00 C ATOM 45 C ASN A 4 21.822 24.506 25.931 1.00 0.00 C ATOM 46 O ASN A 4 22.064 23.356 26.304 1.00 0.00 O ATOM 47 CB ASN A 4 19.411 23.747 25.388 1.00 0.00 C ATOM 48 CG ASN A 4 17.978 24.241 25.295 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.312 24.441 26.300 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.433 24.445 24.121 1.00 0.00 N ATOM 0 H ASN A 4 20.454 24.652 23.259 1.00 0.00 H new ATOM 0 HA ASN A 4 20.075 25.685 25.978 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.603 23.052 24.571 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.537 23.190 26.316 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.467 24.766 24.056 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.975 24.283 23.272 1.00 0.00 H new ATOM 57 N LEU A 5 22.745 25.472 26.019 1.00 0.00 N ATOM 58 CA LEU A 5 24.101 25.279 26.554 1.00 0.00 C ATOM 59 C LEU A 5 24.101 24.699 27.982 1.00 0.00 C ATOM 60 O LEU A 5 24.889 23.801 28.288 1.00 0.00 O ATOM 61 CB LEU A 5 24.860 26.621 26.482 1.00 0.00 C ATOM 62 CG LEU A 5 26.272 26.597 27.110 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.203 25.597 26.422 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.924 27.974 27.020 1.00 0.00 C ATOM 0 H LEU A 5 22.568 26.429 25.714 1.00 0.00 H new ATOM 0 HA LEU A 5 24.612 24.537 25.941 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.947 26.919 25.437 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.267 27.386 26.983 1.00 0.00 H new ATOM 0 HG LEU A 5 26.133 26.297 28.149 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.181 25.621 26.902 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.783 24.594 26.503 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.309 25.863 25.370 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.917 27.936 27.467 1.00 0.00 H new ATOM 0 HD22 LEU A 5 27.008 28.269 25.974 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.313 28.702 27.554 1.00 0.00 H new ATOM 76 N ARG A 6 23.190 25.166 28.845 1.00 0.00 N ATOM 77 CA ARG A 6 23.086 24.740 30.250 1.00 0.00 C ATOM 78 C ARG A 6 22.632 23.278 30.379 1.00 0.00 C ATOM 79 O ARG A 6 23.109 22.592 31.280 1.00 0.00 O ATOM 80 CB ARG A 6 22.158 25.708 31.009 1.00 0.00 C ATOM 81 CG ARG A 6 22.724 27.140 31.078 1.00 0.00 C ATOM 82 CD ARG A 6 21.726 28.170 31.630 1.00 0.00 C ATOM 83 NE ARG A 6 20.598 28.417 30.706 1.00 0.00 N ATOM 84 CZ ARG A 6 19.727 29.413 30.750 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.799 30.372 31.628 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.754 29.469 29.890 1.00 0.00 N ATOM 0 H ARG A 6 22.492 25.862 28.584 1.00 0.00 H new ATOM 0 HA ARG A 6 24.077 24.781 30.703 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.184 25.729 30.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.999 25.335 32.021 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.616 27.139 31.704 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.035 27.447 30.080 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.338 27.819 32.586 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.246 29.108 31.822 1.00 0.00 H new ATOM 0 HE ARG A 6 20.477 27.744 29.949 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.549 30.375 32.319 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.105 31.120 31.625 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.660 28.744 29.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.085 30.238 29.927 1.00 0.00 H new ATOM 100 N ARG A 7 21.801 22.774 29.454 1.00 0.00 N ATOM 101 CA ARG A 7 21.463 21.340 29.315 1.00 0.00 C ATOM 102 C ARG A 7 22.606 20.544 28.668 1.00 0.00 C ATOM 103 O ARG A 7 22.929 19.437 29.101 1.00 0.00 O ATOM 104 CB ARG A 7 20.170 21.218 28.482 1.00 0.00 C ATOM 105 CG ARG A 7 19.408 19.893 28.670 1.00 0.00 C ATOM 106 CD ARG A 7 18.587 19.829 29.965 1.00 0.00 C ATOM 107 NE ARG A 7 17.466 20.784 29.934 1.00 0.00 N ATOM 108 CZ ARG A 7 16.730 21.172 30.953 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.757 20.584 32.111 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.933 22.182 30.814 1.00 0.00 N ATOM 0 H ARG A 7 21.332 23.361 28.764 1.00 0.00 H new ATOM 0 HA ARG A 7 21.309 20.915 30.307 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.507 22.043 28.742 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.421 21.331 27.427 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.741 19.744 27.821 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.122 19.070 28.663 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.203 18.819 30.106 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.230 20.047 30.817 1.00 0.00 H new ATOM 0 HE ARG A 7 17.236 21.187 29.026 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.369 19.782 32.262 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.166 20.924 32.870 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.879 22.670 29.920 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.358 22.490 31.598 1.00 0.00 H new ATOM 124 N CYS A 8 23.236 21.106 27.635 1.00 0.00 N ATOM 125 CA CYS A 8 24.314 20.496 26.852 1.00 0.00 C ATOM 126 C CYS A 8 25.553 20.145 27.693 1.00 0.00 C ATOM 127 O CYS A 8 26.073 19.032 27.594 1.00 0.00 O ATOM 128 CB CYS A 8 24.690 21.489 25.749 1.00 0.00 C ATOM 129 SG CYS A 8 26.153 21.099 24.758 1.00 0.00 S ATOM 0 H CYS A 8 22.998 22.042 27.306 1.00 0.00 H new ATOM 0 HA CYS A 8 23.957 19.550 26.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.839 21.584 25.074 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.843 22.465 26.209 1.00 0.00 H new ATOM 134 N GLU A 9 26.006 21.045 28.571 1.00 0.00 N ATOM 135 CA GLU A 9 27.217 20.818 29.376 1.00 0.00 C ATOM 136 C GLU A 9 27.119 19.585 30.302 1.00 0.00 C ATOM 137 O GLU A 9 28.145 18.988 30.637 1.00 0.00 O ATOM 138 CB GLU A 9 27.591 22.107 30.132 1.00 0.00 C ATOM 139 CG GLU A 9 26.641 22.492 31.278 1.00 0.00 C ATOM 140 CD GLU A 9 27.061 23.775 32.014 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.109 24.380 31.716 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.339 24.180 32.966 1.00 0.00 O1- ATOM 0 H GLU A 9 25.552 21.942 28.745 1.00 0.00 H new ATOM 0 HA GLU A 9 28.029 20.574 28.691 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.596 21.993 30.537 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.627 22.930 29.419 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.636 22.624 30.878 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.594 21.671 31.993 1.00 0.00 H new ATOM 149 N LEU A 10 25.897 19.159 30.649 1.00 0.00 N ATOM 150 CA LEU A 10 25.588 17.952 31.431 1.00 0.00 C ATOM 151 C LEU A 10 25.754 16.658 30.621 1.00 0.00 C ATOM 152 O LEU A 10 26.163 15.631 31.163 1.00 0.00 O ATOM 153 CB LEU A 10 24.145 18.043 31.964 1.00 0.00 C ATOM 154 CG LEU A 10 23.778 19.378 32.636 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.328 19.348 33.114 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.682 19.674 33.832 1.00 0.00 C ATOM 0 H LEU A 10 25.056 19.670 30.380 1.00 0.00 H new ATOM 0 HA LEU A 10 26.301 17.909 32.254 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.457 17.870 31.136 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.988 17.238 32.682 1.00 0.00 H new ATOM 0 HG LEU A 10 23.913 20.162 31.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.081 20.298 33.587 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.667 19.185 32.262 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.199 18.540 33.834 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.393 20.624 34.280 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.581 18.879 34.570 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.719 19.730 33.499 1.00 0.00 H new ATOM 168 N SER A 11 25.487 16.697 29.312 1.00 0.00 N ATOM 169 CA SER A 11 25.815 15.593 28.394 1.00 0.00 C ATOM 170 C SER A 11 27.338 15.431 28.280 1.00 0.00 C ATOM 171 O SER A 11 27.869 14.322 28.419 1.00 0.00 O ATOM 172 CB SER A 11 25.162 15.843 27.026 1.00 0.00 C ATOM 173 OG SER A 11 25.593 14.917 26.049 1.00 0.00 O ATOM 0 H SER A 11 25.038 17.491 28.856 1.00 0.00 H new ATOM 0 HA SER A 11 25.417 14.659 28.789 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.078 15.784 27.127 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.396 16.854 26.693 1.00 0.00 H new ATOM 0 HG SER A 11 25.152 15.112 25.196 1.00 0.00 H new ATOM 179 N CYS A 12 28.062 16.547 28.143 1.00 0.00 N ATOM 180 CA CYS A 12 29.526 16.573 28.103 1.00 0.00 C ATOM 181 C CYS A 12 30.193 16.169 29.431 1.00 0.00 C ATOM 182 O CYS A 12 31.277 15.579 29.422 1.00 0.00 O ATOM 183 CB CYS A 12 29.964 17.976 27.665 1.00 0.00 C ATOM 184 SG CYS A 12 29.210 18.528 26.123 1.00 0.00 S ATOM 0 H CYS A 12 27.640 17.471 28.056 1.00 0.00 H new ATOM 0 HA CYS A 12 29.859 15.821 27.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.716 18.686 28.454 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.048 17.989 27.553 1.00 0.00 H new ATOM 189 N ARG A 13 29.542 16.421 30.578 1.00 0.00 N ATOM 190 CA ARG A 13 30.040 16.069 31.923 1.00 0.00 C ATOM 191 C ARG A 13 30.304 14.566 32.085 1.00 0.00 C ATOM 192 O ARG A 13 31.265 14.192 32.758 1.00 0.00 O ATOM 193 CB ARG A 13 29.037 16.603 32.966 1.00 0.00 C ATOM 194 CG ARG A 13 29.542 16.518 34.414 1.00 0.00 C ATOM 195 CD ARG A 13 28.784 17.488 35.335 1.00 0.00 C ATOM 196 NE ARG A 13 29.283 18.870 35.206 1.00 0.00 N ATOM 197 CZ ARG A 13 28.647 20.005 35.434 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.423 20.056 35.873 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.262 21.130 35.217 1.00 0.00 N ATOM 0 H ARG A 13 28.634 16.885 30.599 1.00 0.00 H new ATOM 0 HA ARG A 13 31.011 16.539 32.077 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.804 17.642 32.733 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.107 16.041 32.882 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.424 15.499 34.782 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.608 16.746 34.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.721 17.462 35.095 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.885 17.160 36.370 1.00 0.00 H new ATOM 0 HE ARG A 13 30.251 18.962 34.899 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.911 19.193 36.057 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.976 20.959 36.033 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.223 21.128 34.875 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.783 22.014 35.389 1.00 0.00 H new ATOM 213 N SER A 14 29.536 13.723 31.386 1.00 0.00 N ATOM 214 CA SER A 14 29.759 12.266 31.321 1.00 0.00 C ATOM 215 C SER A 14 31.037 11.858 30.572 1.00 0.00 C ATOM 216 O SER A 14 31.630 10.825 30.889 1.00 0.00 O ATOM 217 CB SER A 14 28.534 11.566 30.714 1.00 0.00 C ATOM 218 OG SER A 14 28.428 11.783 29.317 1.00 0.00 O ATOM 0 H SER A 14 28.731 14.033 30.841 1.00 0.00 H new ATOM 0 HA SER A 14 29.903 11.939 32.351 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.596 10.495 30.910 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.631 11.928 31.205 1.00 0.00 H new ATOM 0 HG SER A 14 28.305 12.740 29.143 1.00 0.00 H new ATOM 224 N LEU A 15 31.516 12.682 29.630 1.00 0.00 N ATOM 225 CA LEU A 15 32.827 12.538 28.986 1.00 0.00 C ATOM 226 C LEU A 15 33.954 13.098 29.869 1.00 0.00 C ATOM 227 O LEU A 15 35.086 12.613 29.812 1.00 0.00 O ATOM 228 CB LEU A 15 32.846 13.271 27.630 1.00 0.00 C ATOM 229 CG LEU A 15 31.641 13.058 26.702 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.829 13.886 25.430 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.470 11.590 26.317 1.00 0.00 C ATOM 0 H LEU A 15 30.990 13.486 29.287 1.00 0.00 H new ATOM 0 HA LEU A 15 32.995 11.472 28.834 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.938 14.340 27.824 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.744 12.966 27.093 1.00 0.00 H new ATOM 0 HG LEU A 15 30.747 13.374 27.241 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.975 13.737 24.769 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.906 14.942 25.691 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.740 13.571 24.922 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.606 11.484 25.660 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.364 11.243 25.799 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.317 10.993 27.216 1.00 0.00 H new ATOM 243 N GLY A 16 33.639 14.117 30.675 1.00 0.00 N ATOM 244 CA GLY A 16 34.567 14.848 31.545 1.00 0.00 C ATOM 245 C GLY A 16 34.898 16.274 31.081 1.00 0.00 C ATOM 246 O GLY A 16 35.789 16.895 31.668 1.00 0.00 O ATOM 0 H GLY A 16 32.685 14.472 30.742 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.141 14.897 32.547 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.495 14.281 31.620 1.00 0.00 H new ATOM 250 N LEU A 17 34.198 16.787 30.060 1.00 0.00 N ATOM 251 CA LEU A 17 34.426 18.098 29.428 1.00 0.00 C ATOM 252 C LEU A 17 33.147 18.960 29.381 1.00 0.00 C ATOM 253 O LEU A 17 32.061 18.518 29.759 1.00 0.00 O ATOM 254 CB LEU A 17 35.106 17.945 28.040 1.00 0.00 C ATOM 255 CG LEU A 17 34.697 16.764 27.137 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.927 17.121 25.667 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.536 15.511 27.406 1.00 0.00 C ATOM 0 H LEU A 17 33.424 16.279 29.632 1.00 0.00 H new ATOM 0 HA LEU A 17 35.123 18.647 30.061 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.927 18.864 27.482 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.181 17.877 28.205 1.00 0.00 H new ATOM 0 HG LEU A 17 33.647 16.567 27.354 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.635 16.280 25.038 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.328 17.994 25.407 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.982 17.344 25.507 1.00 0.00 H new ATOM 0 HD21 LEU A 17 35.211 14.707 26.746 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.587 15.730 27.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.408 15.203 28.444 1.00 0.00 H new ATOM 269 N LEU A 18 33.280 20.217 28.958 1.00 0.00 N ATOM 270 CA LEU A 18 32.195 21.198 28.832 1.00 0.00 C ATOM 271 C LEU A 18 31.635 21.281 27.398 1.00 0.00 C ATOM 272 O LEU A 18 32.238 20.781 26.449 1.00 0.00 O ATOM 273 CB LEU A 18 32.697 22.573 29.331 1.00 0.00 C ATOM 274 CG LEU A 18 32.709 22.792 30.858 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.291 22.792 31.429 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.563 21.791 31.639 1.00 0.00 C ATOM 0 H LEU A 18 34.184 20.599 28.681 1.00 0.00 H new ATOM 0 HA LEU A 18 31.361 20.871 29.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.710 22.722 28.958 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.075 23.347 28.881 1.00 0.00 H new ATOM 0 HG LEU A 18 33.172 23.770 30.988 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.333 22.948 32.507 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.713 23.593 30.968 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.814 21.834 31.220 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.512 22.022 32.703 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.188 20.782 31.468 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.598 21.856 31.303 1.00 0.00 H new ATOM 288 N GLY A 19 30.466 21.913 27.254 1.00 0.00 N ATOM 289 CA GLY A 19 29.814 22.201 25.968 1.00 0.00 C ATOM 290 C GLY A 19 30.129 23.604 25.426 1.00 0.00 C ATOM 291 O GLY A 19 30.515 24.491 26.189 1.00 0.00 O ATOM 0 H GLY A 19 29.929 22.250 28.053 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.128 21.457 25.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.735 22.098 26.085 1.00 0.00 H new ATOM 295 N LYS A 20 29.958 23.817 24.116 1.00 0.00 N ATOM 296 CA LYS A 20 30.203 25.069 23.388 1.00 0.00 C ATOM 297 C LYS A 20 29.141 25.243 22.297 1.00 0.00 C ATOM 298 O LYS A 20 28.859 24.299 21.557 1.00 0.00 O ATOM 299 CB LYS A 20 31.653 24.995 22.872 1.00 0.00 C ATOM 300 CG LYS A 20 32.071 26.030 21.822 1.00 0.00 C ATOM 301 CD LYS A 20 32.006 25.480 20.386 1.00 0.00 C ATOM 302 CE LYS A 20 32.251 26.576 19.345 1.00 0.00 C ATOM 303 NZ LYS A 20 33.657 27.061 19.317 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.625 23.076 23.499 1.00 0.00 H new ATOM 0 HA LYS A 20 30.111 25.959 24.011 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.322 25.090 23.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.813 24.002 22.451 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.424 26.904 21.902 1.00 0.00 H new ATOM 0 HG3 LYS A 20 33.087 26.365 22.033 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.749 24.691 20.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.029 25.027 20.214 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.986 26.195 18.359 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.589 27.417 19.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.755 27.800 18.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.908 27.453 20.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.293 26.269 19.092 1.00 0.00 H new ATOM 317 N CYS A 21 28.535 26.431 22.202 1.00 0.00 N ATOM 318 CA CYS A 21 27.455 26.712 21.254 1.00 0.00 C ATOM 319 C CYS A 21 27.964 27.244 19.896 1.00 0.00 C ATOM 320 O CYS A 21 28.811 28.145 19.849 1.00 0.00 O ATOM 321 CB CYS A 21 26.445 27.692 21.871 1.00 0.00 C ATOM 322 SG CYS A 21 24.995 27.943 20.807 1.00 0.00 S ATOM 0 H CYS A 21 28.783 27.230 22.786 1.00 0.00 H new ATOM 0 HA CYS A 21 26.962 25.762 21.050 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.121 27.314 22.841 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.933 28.650 22.049 1.00 0.00 H new ATOM 327 N ILE A 22 27.409 26.721 18.799 1.00 0.00 N ATOM 328 CA ILE A 22 27.575 27.223 17.430 1.00 0.00 C ATOM 329 C ILE A 22 26.400 26.770 16.549 1.00 0.00 C ATOM 330 O ILE A 22 25.924 25.643 16.666 1.00 0.00 O ATOM 331 CB ILE A 22 28.948 26.800 16.856 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.152 27.437 15.466 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.153 25.274 16.835 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.611 27.402 15.014 1.00 0.00 C ATOM 0 H ILE A 22 26.805 25.900 18.842 1.00 0.00 H new ATOM 0 HA ILE A 22 27.563 28.313 17.444 1.00 0.00 H new ATOM 0 HB ILE A 22 29.718 27.177 17.529 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.536 26.912 14.736 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.807 28.471 15.490 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.135 25.044 16.421 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.087 24.884 17.851 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.382 24.812 16.218 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.698 27.863 14.030 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.226 27.950 15.727 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.951 26.368 14.962 1.00 0.00 H new ATOM 346 N GLY A 23 25.917 27.630 15.651 1.00 0.00 N ATOM 347 CA GLY A 23 24.832 27.285 14.725 1.00 0.00 C ATOM 348 C GLY A 23 23.470 27.078 15.394 1.00 0.00 C ATOM 349 O GLY A 23 22.629 26.376 14.833 1.00 0.00 O ATOM 0 H GLY A 23 26.264 28.583 15.543 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.741 28.076 13.981 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.103 26.374 14.191 1.00 0.00 H new ATOM 353 N GLU A 24 23.245 27.664 16.577 1.00 0.00 N ATOM 354 CA GLU A 24 22.045 27.473 17.425 1.00 0.00 C ATOM 355 C GLU A 24 21.864 26.034 17.983 1.00 0.00 C ATOM 356 O GLU A 24 20.744 25.544 18.142 1.00 0.00 O ATOM 357 CB GLU A 24 20.765 28.071 16.782 1.00 0.00 C ATOM 358 CG GLU A 24 20.960 29.527 16.311 1.00 0.00 C ATOM 359 CD GLU A 24 19.688 30.229 15.806 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.681 29.569 15.463 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.709 31.483 15.716 1.00 0.00 O1- ATOM 0 H GLU A 24 23.916 28.311 16.992 1.00 0.00 H new ATOM 0 HA GLU A 24 22.233 28.062 18.323 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.468 27.455 15.933 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.949 28.033 17.504 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.372 30.107 17.137 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.702 29.537 15.513 1.00 0.00 H new ATOM 368 N GLU A 25 22.964 25.325 18.248 1.00 0.00 N ATOM 369 CA GLU A 25 23.038 24.051 18.995 1.00 0.00 C ATOM 370 C GLU A 25 24.440 23.898 19.625 1.00 0.00 C ATOM 371 O GLU A 25 25.362 24.654 19.315 1.00 0.00 O ATOM 372 CB GLU A 25 22.692 22.827 18.109 1.00 0.00 C ATOM 373 CG GLU A 25 21.339 22.165 18.444 1.00 0.00 C ATOM 374 CD GLU A 25 21.187 21.681 19.900 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.197 21.333 20.565 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.042 21.650 20.416 1.00 0.00 O1- ATOM 0 H GLU A 25 23.883 25.636 17.932 1.00 0.00 H new ATOM 0 HA GLU A 25 22.288 24.083 19.786 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.682 23.140 17.065 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.483 22.084 18.211 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.542 22.877 18.230 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.194 21.314 17.778 1.00 0.00 H new ATOM 383 N CYS A 26 24.625 22.918 20.510 1.00 0.00 N ATOM 384 CA CYS A 26 25.821 22.796 21.350 1.00 0.00 C ATOM 385 C CYS A 26 26.478 21.407 21.293 1.00 0.00 C ATOM 386 O CYS A 26 25.791 20.383 21.252 1.00 0.00 O ATOM 387 CB CYS A 26 25.427 23.230 22.765 1.00 0.00 C ATOM 388 SG CYS A 26 26.654 22.944 24.061 1.00 0.00 S ATOM 0 H CYS A 26 23.942 22.177 20.667 1.00 0.00 H new ATOM 0 HA CYS A 26 26.606 23.449 20.968 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.193 24.294 22.744 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.511 22.708 23.040 1.00 0.00 H new ATOM 393 N GLU A 27 27.816 21.384 21.318 1.00 0.00 N ATOM 394 CA GLU A 27 28.676 20.189 21.254 1.00 0.00 C ATOM 395 C GLU A 27 29.880 20.325 22.215 1.00 0.00 C ATOM 396 O GLU A 27 30.224 21.431 22.631 1.00 0.00 O ATOM 397 CB GLU A 27 29.176 19.974 19.810 1.00 0.00 C ATOM 398 CG GLU A 27 28.090 19.733 18.745 1.00 0.00 C ATOM 399 CD GLU A 27 27.393 18.364 18.812 1.00 0.00 C ATOM 400 OE1 GLU A 27 27.485 17.621 19.821 1.00 0.00 O ATOM 401 OE2 GLU A 27 26.744 17.988 17.806 1.00 0.00 O1- ATOM 0 H GLU A 27 28.360 22.244 21.387 1.00 0.00 H new ATOM 0 HA GLU A 27 28.086 19.326 21.562 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.758 20.847 19.515 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.856 19.122 19.806 1.00 0.00 H new ATOM 0 HG2 GLU A 27 27.333 20.512 18.839 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.541 19.844 17.759 1.00 0.00 H new ATOM 408 N CYS A 28 30.518 19.216 22.595 1.00 0.00 N ATOM 409 CA CYS A 28 31.542 19.193 23.653 1.00 0.00 C ATOM 410 C CYS A 28 32.942 19.583 23.167 1.00 0.00 C ATOM 411 O CYS A 28 33.349 19.213 22.060 1.00 0.00 O ATOM 412 CB CYS A 28 31.557 17.827 24.349 1.00 0.00 C ATOM 413 SG CYS A 28 29.917 17.193 24.762 1.00 0.00 S ATOM 0 H CYS A 28 30.341 18.302 22.178 1.00 0.00 H new ATOM 0 HA CYS A 28 31.260 19.961 24.373 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.061 17.108 23.704 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.146 17.903 25.263 1.00 0.00 H new ATOM 418 N VAL A 29 33.714 20.274 24.015 1.00 0.00 N ATOM 419 CA VAL A 29 35.082 20.758 23.742 1.00 0.00 C ATOM 420 C VAL A 29 35.994 20.653 24.982 1.00 0.00 C ATOM 421 O VAL A 29 35.524 20.863 26.099 1.00 0.00 O ATOM 422 CB VAL A 29 35.081 22.218 23.239 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.453 22.350 21.848 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.375 23.187 24.199 1.00 0.00 C ATOM 0 H VAL A 29 33.393 20.524 24.950 1.00 0.00 H new ATOM 0 HA VAL A 29 35.478 20.110 22.960 1.00 0.00 H new ATOM 0 HB VAL A 29 36.134 22.495 23.187 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.475 23.394 21.537 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.016 21.747 21.136 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.420 22.003 21.881 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.409 24.196 23.788 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.336 22.882 24.326 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.878 23.172 25.166 1.00 0.00 H new ATOM 434 N PRO A 30 37.307 20.392 24.829 1.00 0.00 N ATOM 435 CA PRO A 30 38.255 20.256 25.951 1.00 0.00 C ATOM 436 C PRO A 30 38.619 21.576 26.658 1.00 0.00 C ATOM 437 O PRO A 30 39.408 21.564 27.605 1.00 0.00 O ATOM 438 CB PRO A 30 39.501 19.617 25.327 1.00 0.00 C ATOM 439 CG PRO A 30 39.479 20.127 23.887 1.00 0.00 C ATOM 440 CD PRO A 30 37.989 20.130 23.569 1.00 0.00 C ATOM 0 HA PRO A 30 37.801 19.661 26.743 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.410 19.920 25.846 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.458 18.529 25.368 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.916 21.122 23.801 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.037 19.475 23.216 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.750 20.895 22.830 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.678 19.173 23.149 1.00 0.00 H new ATOM 448 N TYR A 31 38.094 22.720 26.199 1.00 0.00 N ATOM 449 CA TYR A 31 38.457 24.073 26.644 1.00 0.00 C ATOM 450 C TYR A 31 38.213 24.362 28.135 1.00 0.00 C ATOM 451 O TYR A 31 37.404 23.677 28.805 1.00 0.00 O ATOM 452 CB TYR A 31 37.738 25.121 25.769 1.00 0.00 C ATOM 453 CG TYR A 31 37.852 24.981 24.256 1.00 0.00 C ATOM 454 CD1 TYR A 31 38.976 24.383 23.647 1.00 0.00 C ATOM 455 CD2 TYR A 31 36.814 25.486 23.448 1.00 0.00 C ATOM 456 CE1 TYR A 31 39.035 24.246 22.245 1.00 0.00 C ATOM 457 CE2 TYR A 31 36.868 25.347 22.049 1.00 0.00 C ATOM 458 CZ TYR A 31 37.974 24.715 21.445 1.00 0.00 C ATOM 459 OH TYR A 31 38.018 24.571 20.096 1.00 0.00 O ATOM 460 OXT TYR A 31 38.842 25.320 28.634 1.00 0.00 O1- ATOM 0 H TYR A 31 37.374 22.729 25.477 1.00 0.00 H new ATOM 0 HA TYR A 31 39.538 24.139 26.521 1.00 0.00 H new ATOM 0 HB2 TYR A 31 36.679 25.104 26.028 1.00 0.00 H new ATOM 0 HB3 TYR A 31 38.118 26.105 26.044 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.794 24.029 24.257 1.00 0.00 H new ATOM 0 HD2 TYR A 31 35.971 25.983 23.906 1.00 0.00 H new ATOM 0 HE1 TYR A 31 39.894 23.781 21.784 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.062 25.725 21.438 1.00 0.00 H new ATOM 0 HH TYR A 31 37.205 24.949 19.700 1.00 0.00 H new TER 470 TYR A 31