USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ -119:sc= 0.135 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.619 K(o=0.62,f=-4.3!) USER MOD Single : A 11 SER OG : rot -52:sc= 1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00658 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 25.440 22.801 17.302 1.00 0.00 N ATOM 2 CA ALA A 1 24.034 23.160 17.593 1.00 0.00 C ATOM 3 C ALA A 1 23.928 24.653 17.944 1.00 0.00 C ATOM 4 O ALA A 1 24.921 25.374 17.846 1.00 0.00 O ATOM 5 CB ALA A 1 23.478 22.263 18.709 1.00 0.00 C ATOM 0 H1 ALA A 1 25.514 22.453 16.325 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.044 23.640 17.418 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.751 22.057 17.959 1.00 0.00 H new ATOM 0 HA ALA A 1 23.426 22.991 16.704 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.443 22.537 18.914 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.522 21.221 18.394 1.00 0.00 H new ATOM 0 HB3 ALA A 1 24.074 22.394 19.612 1.00 0.00 H new ATOM 13 N PHE A 2 22.754 25.133 18.374 1.00 0.00 N ATOM 14 CA PHE A 2 22.559 26.469 18.958 1.00 0.00 C ATOM 15 C PHE A 2 22.135 26.412 20.434 1.00 0.00 C ATOM 16 O PHE A 2 21.344 25.559 20.843 1.00 0.00 O ATOM 17 CB PHE A 2 21.529 27.274 18.151 1.00 0.00 C ATOM 18 CG PHE A 2 21.931 27.626 16.730 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.066 27.339 15.657 1.00 0.00 C ATOM 20 CD2 PHE A 2 23.139 28.305 16.480 1.00 0.00 C ATOM 21 CE1 PHE A 2 21.403 27.731 14.351 1.00 0.00 C ATOM 22 CE2 PHE A 2 23.475 28.693 15.172 1.00 0.00 C ATOM 23 CZ PHE A 2 22.605 28.416 14.105 1.00 0.00 C ATOM 0 H PHE A 2 21.891 24.591 18.325 1.00 0.00 H new ATOM 0 HA PHE A 2 23.526 26.970 18.913 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.599 26.706 18.115 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.317 28.199 18.688 1.00 0.00 H new ATOM 0 HD1 PHE A 2 20.139 26.815 15.839 1.00 0.00 H new ATOM 0 HD2 PHE A 2 23.810 28.528 17.297 1.00 0.00 H new ATOM 0 HE1 PHE A 2 20.736 27.505 13.533 1.00 0.00 H new ATOM 0 HE2 PHE A 2 24.407 29.207 14.986 1.00 0.00 H new ATOM 0 HZ PHE A 2 22.858 28.727 13.102 1.00 0.00 H new ATOM 33 N CYS A 3 22.615 27.374 21.221 1.00 0.00 N ATOM 34 CA CYS A 3 22.203 27.614 22.606 1.00 0.00 C ATOM 35 C CYS A 3 20.810 28.273 22.651 1.00 0.00 C ATOM 36 O CYS A 3 20.600 29.345 22.074 1.00 0.00 O ATOM 37 CB CYS A 3 23.305 28.470 23.251 1.00 0.00 C ATOM 38 SG CYS A 3 23.042 29.136 24.920 1.00 0.00 S ATOM 0 H CYS A 3 23.326 28.032 20.902 1.00 0.00 H new ATOM 0 HA CYS A 3 22.096 26.686 23.168 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.215 27.870 23.276 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.497 29.313 22.587 1.00 0.00 H new ATOM 43 N ASN A 4 19.850 27.650 23.336 1.00 0.00 N ATOM 44 CA ASN A 4 18.527 28.219 23.600 1.00 0.00 C ATOM 45 C ASN A 4 18.611 29.269 24.718 1.00 0.00 C ATOM 46 O ASN A 4 19.103 28.977 25.815 1.00 0.00 O ATOM 47 CB ASN A 4 17.545 27.096 23.978 1.00 0.00 C ATOM 48 CG ASN A 4 16.144 27.625 24.212 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.679 27.759 25.338 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.464 28.008 23.157 1.00 0.00 N ATOM 0 H ASN A 4 19.972 26.717 23.731 1.00 0.00 H new ATOM 0 HA ASN A 4 18.163 28.713 22.699 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.523 26.350 23.183 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.898 26.593 24.878 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.539 28.422 23.269 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.861 27.892 22.225 1.00 0.00 H new ATOM 57 N LEU A 5 18.100 30.476 24.468 1.00 0.00 N ATOM 58 CA LEU A 5 18.194 31.575 25.422 1.00 0.00 C ATOM 59 C LEU A 5 17.403 31.292 26.709 1.00 0.00 C ATOM 60 O LEU A 5 17.961 31.448 27.792 1.00 0.00 O ATOM 61 CB LEU A 5 17.768 32.880 24.728 1.00 0.00 C ATOM 62 CG LEU A 5 17.804 34.114 25.647 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.183 34.367 26.261 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.412 35.356 24.854 1.00 0.00 C ATOM 0 H LEU A 5 17.613 30.715 23.604 1.00 0.00 H new ATOM 0 HA LEU A 5 19.229 31.683 25.746 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.422 33.056 23.874 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.758 32.759 24.337 1.00 0.00 H new ATOM 0 HG LEU A 5 17.102 33.913 26.457 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.141 35.251 26.898 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.480 33.504 26.857 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.911 34.527 25.466 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.438 36.228 25.507 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.112 35.498 24.031 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.405 35.231 24.456 1.00 0.00 H new ATOM 76 N ARG A 6 16.159 30.797 26.627 1.00 0.00 N ATOM 77 CA ARG A 6 15.364 30.503 27.831 1.00 0.00 C ATOM 78 C ARG A 6 15.982 29.400 28.693 1.00 0.00 C ATOM 79 O ARG A 6 16.091 29.586 29.902 1.00 0.00 O ATOM 80 CB ARG A 6 13.892 30.249 27.458 1.00 0.00 C ATOM 81 CG ARG A 6 12.924 30.116 28.652 1.00 0.00 C ATOM 82 CD ARG A 6 13.066 31.162 29.775 1.00 0.00 C ATOM 83 NE ARG A 6 13.182 32.547 29.286 1.00 0.00 N ATOM 84 CZ ARG A 6 12.252 33.473 29.188 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.992 33.238 29.388 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 12.619 34.677 28.873 1.00 0.00 N ATOM 0 H ARG A 6 15.684 30.593 25.748 1.00 0.00 H new ATOM 0 HA ARG A 6 15.380 31.386 28.470 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.549 31.065 26.822 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.837 29.337 26.863 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.904 30.162 28.270 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.056 29.126 29.089 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.202 31.091 30.436 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.946 30.923 30.373 1.00 0.00 H new ATOM 0 HE ARG A 6 14.114 32.827 28.981 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.681 32.298 29.634 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.312 33.993 29.299 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.604 34.883 28.709 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.922 35.417 28.789 1.00 0.00 H new ATOM 100 N ARG A 7 16.492 28.316 28.096 1.00 0.00 N ATOM 101 CA ARG A 7 17.232 27.257 28.823 1.00 0.00 C ATOM 102 C ARG A 7 18.410 27.833 29.623 1.00 0.00 C ATOM 103 O ARG A 7 18.622 27.440 30.772 1.00 0.00 O ATOM 104 CB ARG A 7 17.691 26.177 27.826 1.00 0.00 C ATOM 105 CG ARG A 7 18.293 24.937 28.513 1.00 0.00 C ATOM 106 CD ARG A 7 18.696 23.842 27.514 1.00 0.00 C ATOM 107 NE ARG A 7 19.888 24.209 26.727 1.00 0.00 N ATOM 108 CZ ARG A 7 21.084 23.648 26.730 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.415 22.606 27.433 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.023 24.156 25.999 1.00 0.00 N ATOM 0 H ARG A 7 16.407 28.141 27.095 1.00 0.00 H new ATOM 0 HA ARG A 7 16.564 26.799 29.552 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.842 25.870 27.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.431 26.606 27.150 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.168 25.236 29.091 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.569 24.530 29.219 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.892 22.916 28.054 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.864 23.647 26.838 1.00 0.00 H new ATOM 0 HE ARG A 7 19.774 25.002 26.096 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.727 22.160 28.040 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.363 22.234 27.378 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.836 24.981 25.429 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.951 23.732 25.993 1.00 0.00 H new ATOM 124 N CYS A 8 19.122 28.805 29.046 1.00 0.00 N ATOM 125 CA CYS A 8 20.195 29.537 29.715 1.00 0.00 C ATOM 126 C CYS A 8 19.677 30.488 30.815 1.00 0.00 C ATOM 127 O CYS A 8 20.180 30.454 31.939 1.00 0.00 O ATOM 128 CB CYS A 8 21.013 30.276 28.650 1.00 0.00 C ATOM 129 SG CYS A 8 22.337 31.330 29.291 1.00 0.00 S ATOM 0 H CYS A 8 18.964 29.108 28.085 1.00 0.00 H new ATOM 0 HA CYS A 8 20.834 28.826 30.239 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.450 29.540 27.975 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.336 30.890 28.056 1.00 0.00 H new ATOM 134 N GLU A 9 18.642 31.291 30.548 1.00 0.00 N ATOM 135 CA GLU A 9 18.061 32.253 31.499 1.00 0.00 C ATOM 136 C GLU A 9 17.594 31.596 32.808 1.00 0.00 C ATOM 137 O GLU A 9 17.904 32.110 33.887 1.00 0.00 O ATOM 138 CB GLU A 9 16.911 33.024 30.825 1.00 0.00 C ATOM 139 CG GLU A 9 17.435 34.077 29.833 1.00 0.00 C ATOM 140 CD GLU A 9 16.323 34.777 29.037 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.378 36.025 28.917 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.381 34.120 28.528 1.00 0.00 O1- ATOM 0 H GLU A 9 18.171 31.292 29.643 1.00 0.00 H new ATOM 0 HA GLU A 9 18.850 32.951 31.778 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.261 32.323 30.302 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.305 33.513 31.588 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.006 34.827 30.380 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.123 33.598 29.136 1.00 0.00 H new ATOM 149 N LEU A 10 16.934 30.435 32.745 1.00 0.00 N ATOM 150 CA LEU A 10 16.499 29.687 33.938 1.00 0.00 C ATOM 151 C LEU A 10 17.687 29.154 34.752 1.00 0.00 C ATOM 152 O LEU A 10 17.639 29.137 35.982 1.00 0.00 O ATOM 153 CB LEU A 10 15.564 28.532 33.531 1.00 0.00 C ATOM 154 CG LEU A 10 14.349 28.982 32.705 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.554 27.782 32.200 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.399 29.895 33.474 1.00 0.00 C ATOM 0 H LEU A 10 16.684 29.983 31.865 1.00 0.00 H new ATOM 0 HA LEU A 10 15.955 30.381 34.578 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.133 27.802 32.956 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.213 28.026 34.431 1.00 0.00 H new ATOM 0 HG LEU A 10 14.764 29.547 31.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.700 28.130 31.619 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.192 27.161 31.571 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.201 27.196 33.049 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.564 30.175 32.832 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.022 29.371 34.352 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.932 30.793 33.788 1.00 0.00 H new ATOM 168 N SER A 11 18.777 28.783 34.076 1.00 0.00 N ATOM 169 CA SER A 11 20.025 28.370 34.746 1.00 0.00 C ATOM 170 C SER A 11 20.694 29.521 35.517 1.00 0.00 C ATOM 171 O SER A 11 21.302 29.297 36.564 1.00 0.00 O ATOM 172 CB SER A 11 21.001 27.718 33.754 1.00 0.00 C ATOM 173 OG SER A 11 21.797 28.661 33.055 1.00 0.00 O ATOM 0 H SER A 11 18.826 28.758 33.057 1.00 0.00 H new ATOM 0 HA SER A 11 19.747 27.621 35.488 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.653 27.030 34.293 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.436 27.124 33.035 1.00 0.00 H new ATOM 0 HG SER A 11 21.219 29.340 32.649 1.00 0.00 H new ATOM 179 N CYS A 12 20.554 30.762 35.036 1.00 0.00 N ATOM 180 CA CYS A 12 21.094 31.964 35.681 1.00 0.00 C ATOM 181 C CYS A 12 20.144 32.574 36.725 1.00 0.00 C ATOM 182 O CYS A 12 20.604 33.186 37.691 1.00 0.00 O ATOM 183 CB CYS A 12 21.466 32.968 34.592 1.00 0.00 C ATOM 184 SG CYS A 12 22.728 32.346 33.451 1.00 0.00 S ATOM 0 H CYS A 12 20.052 30.962 34.171 1.00 0.00 H new ATOM 0 HA CYS A 12 21.982 31.683 36.248 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.571 33.230 34.027 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.827 33.884 35.059 1.00 0.00 H new ATOM 189 N ARG A 13 18.828 32.341 36.605 1.00 0.00 N ATOM 190 CA ARG A 13 17.827 32.661 37.642 1.00 0.00 C ATOM 191 C ARG A 13 18.177 31.979 38.973 1.00 0.00 C ATOM 192 O ARG A 13 18.043 32.590 40.032 1.00 0.00 O ATOM 193 CB ARG A 13 16.442 32.234 37.130 1.00 0.00 C ATOM 194 CG ARG A 13 15.294 32.681 38.054 1.00 0.00 C ATOM 195 CD ARG A 13 13.947 32.081 37.630 1.00 0.00 C ATOM 196 NE ARG A 13 13.973 30.607 37.695 1.00 0.00 N ATOM 197 CZ ARG A 13 13.110 29.770 37.154 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.984 30.147 36.632 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.379 28.503 37.100 1.00 0.00 N ATOM 0 H ARG A 13 18.420 31.918 35.772 1.00 0.00 H new ATOM 0 HA ARG A 13 17.821 33.734 37.835 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.284 32.651 36.136 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.417 31.149 37.028 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.517 32.383 39.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.225 33.769 38.046 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.157 32.462 38.277 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.708 32.398 36.615 1.00 0.00 H new ATOM 0 HE ARG A 13 14.744 30.190 38.216 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.730 31.135 36.627 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.353 29.456 36.227 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.260 28.152 37.477 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.710 27.857 36.681 1.00 0.00 H new ATOM 213 N SER A 14 18.760 30.777 38.919 1.00 0.00 N ATOM 214 CA SER A 14 19.282 30.029 40.073 1.00 0.00 C ATOM 215 C SER A 14 20.390 30.777 40.836 1.00 0.00 C ATOM 216 O SER A 14 20.645 30.478 42.005 1.00 0.00 O ATOM 217 CB SER A 14 19.830 28.680 39.584 1.00 0.00 C ATOM 218 OG SER A 14 18.919 28.050 38.700 1.00 0.00 O ATOM 0 H SER A 14 18.887 30.278 38.039 1.00 0.00 H new ATOM 0 HA SER A 14 18.454 29.896 40.769 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.784 28.833 39.080 1.00 0.00 H new ATOM 0 HB3 SER A 14 20.021 28.030 40.438 1.00 0.00 H new ATOM 0 HG SER A 14 19.292 27.194 38.402 1.00 0.00 H new ATOM 224 N LEU A 15 21.049 31.755 40.199 1.00 0.00 N ATOM 225 CA LEU A 15 22.111 32.592 40.777 1.00 0.00 C ATOM 226 C LEU A 15 21.670 34.047 41.068 1.00 0.00 C ATOM 227 O LEU A 15 22.387 34.771 41.766 1.00 0.00 O ATOM 228 CB LEU A 15 23.306 32.592 39.810 1.00 0.00 C ATOM 229 CG LEU A 15 23.763 31.226 39.271 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.029 31.448 38.450 1.00 0.00 C ATOM 231 CD2 LEU A 15 24.076 30.214 40.371 1.00 0.00 C ATOM 0 H LEU A 15 20.849 31.995 39.228 1.00 0.00 H new ATOM 0 HA LEU A 15 22.377 32.163 41.743 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.055 33.226 38.960 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.152 33.058 40.316 1.00 0.00 H new ATOM 0 HG LEU A 15 22.945 30.814 38.680 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.378 30.494 38.054 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.813 32.127 37.625 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.802 31.882 39.084 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.392 29.273 39.921 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.875 30.600 41.004 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.184 30.046 40.975 1.00 0.00 H new ATOM 243 N GLY A 16 20.516 34.474 40.540 1.00 0.00 N ATOM 244 CA GLY A 16 19.919 35.798 40.764 1.00 0.00 C ATOM 245 C GLY A 16 20.229 36.872 39.706 1.00 0.00 C ATOM 246 O GLY A 16 20.200 38.057 40.041 1.00 0.00 O ATOM 0 H GLY A 16 19.953 33.888 39.924 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.837 35.680 40.825 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.255 36.165 41.734 1.00 0.00 H new ATOM 250 N LEU A 17 20.542 36.488 38.458 1.00 0.00 N ATOM 251 CA LEU A 17 20.806 37.414 37.338 1.00 0.00 C ATOM 252 C LEU A 17 20.305 36.872 35.981 1.00 0.00 C ATOM 253 O LEU A 17 19.636 35.832 35.935 1.00 0.00 O ATOM 254 CB LEU A 17 22.286 37.866 37.350 1.00 0.00 C ATOM 255 CG LEU A 17 23.375 36.883 36.878 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.743 37.553 37.019 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.421 35.597 37.704 1.00 0.00 C ATOM 0 H LEU A 17 20.621 35.507 38.191 1.00 0.00 H new ATOM 0 HA LEU A 17 20.210 38.315 37.486 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.361 38.761 36.732 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.531 38.162 38.370 1.00 0.00 H new ATOM 0 HG LEU A 17 23.136 36.625 35.846 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.521 36.865 36.687 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.771 38.455 36.407 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.913 37.817 38.063 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.208 34.947 37.322 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.626 35.841 38.746 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.461 35.085 37.634 1.00 0.00 H new ATOM 269 N LEU A 18 20.543 37.605 34.887 1.00 0.00 N ATOM 270 CA LEU A 18 20.129 37.218 33.531 1.00 0.00 C ATOM 271 C LEU A 18 21.002 36.097 32.957 1.00 0.00 C ATOM 272 O LEU A 18 22.124 35.869 33.401 1.00 0.00 O ATOM 273 CB LEU A 18 20.176 38.436 32.593 1.00 0.00 C ATOM 274 CG LEU A 18 19.165 39.538 32.935 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.572 40.818 32.215 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.743 39.167 32.512 1.00 0.00 C ATOM 0 H LEU A 18 21.036 38.497 34.918 1.00 0.00 H new ATOM 0 HA LEU A 18 19.108 36.843 33.603 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.180 38.860 32.618 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.997 38.100 31.572 1.00 0.00 H new ATOM 0 HG LEU A 18 19.169 39.673 34.017 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.861 41.610 32.450 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.568 41.117 32.540 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.578 40.644 31.139 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.062 39.977 32.774 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.715 39.004 31.435 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.437 38.255 33.025 1.00 0.00 H new ATOM 288 N GLY A 19 20.501 35.439 31.912 1.00 0.00 N ATOM 289 CA GLY A 19 21.259 34.489 31.088 1.00 0.00 C ATOM 290 C GLY A 19 21.370 34.953 29.638 1.00 0.00 C ATOM 291 O GLY A 19 20.467 35.616 29.126 1.00 0.00 O ATOM 0 H GLY A 19 19.535 35.552 31.605 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.258 34.363 31.506 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.774 33.513 31.121 1.00 0.00 H new ATOM 295 N LYS A 20 22.478 34.619 28.975 1.00 0.00 N ATOM 296 CA LYS A 20 22.812 34.990 27.602 1.00 0.00 C ATOM 297 C LYS A 20 23.627 33.892 26.914 1.00 0.00 C ATOM 298 O LYS A 20 24.515 33.303 27.524 1.00 0.00 O ATOM 299 CB LYS A 20 23.593 36.315 27.667 1.00 0.00 C ATOM 300 CG LYS A 20 23.349 37.222 26.468 1.00 0.00 C ATOM 301 CD LYS A 20 21.940 37.829 26.501 1.00 0.00 C ATOM 302 CE LYS A 20 21.804 38.910 27.582 1.00 0.00 C ATOM 303 NZ LYS A 20 20.438 39.484 27.613 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.206 34.050 29.407 1.00 0.00 H new ATOM 0 HA LYS A 20 21.907 35.113 27.008 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.316 36.847 28.577 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.659 36.097 27.737 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.091 38.021 26.458 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.480 36.653 25.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.708 38.259 25.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.210 37.040 26.683 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.042 38.483 28.556 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.528 39.703 27.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.384 40.211 28.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.221 39.914 26.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.750 38.731 27.815 1.00 0.00 H new ATOM 317 N CYS A 21 23.343 33.612 25.644 1.00 0.00 N ATOM 318 CA CYS A 21 24.099 32.645 24.851 1.00 0.00 C ATOM 319 C CYS A 21 25.265 33.337 24.131 1.00 0.00 C ATOM 320 O CYS A 21 25.038 34.174 23.257 1.00 0.00 O ATOM 321 CB CYS A 21 23.143 31.979 23.854 1.00 0.00 C ATOM 322 SG CYS A 21 21.957 30.833 24.603 1.00 0.00 S ATOM 0 H CYS A 21 22.578 34.052 25.133 1.00 0.00 H new ATOM 0 HA CYS A 21 24.528 31.882 25.500 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.593 32.756 23.323 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.731 31.440 23.111 1.00 0.00 H new ATOM 327 N ILE A 22 26.507 32.975 24.456 1.00 0.00 N ATOM 328 CA ILE A 22 27.723 33.482 23.797 1.00 0.00 C ATOM 329 C ILE A 22 28.236 32.405 22.832 1.00 0.00 C ATOM 330 O ILE A 22 28.716 31.357 23.268 1.00 0.00 O ATOM 331 CB ILE A 22 28.785 33.896 24.848 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.228 35.010 25.769 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.086 34.347 24.152 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.201 35.494 26.851 1.00 0.00 C ATOM 0 H ILE A 22 26.705 32.307 25.201 1.00 0.00 H new ATOM 0 HA ILE A 22 27.499 34.382 23.224 1.00 0.00 H new ATOM 0 HB ILE A 22 29.019 33.031 25.469 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.939 35.861 25.153 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.322 34.644 26.252 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.821 34.634 24.904 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.482 33.527 23.553 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.876 35.199 23.506 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.725 36.273 27.446 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.472 34.659 27.497 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.099 35.895 26.380 1.00 0.00 H new ATOM 346 N GLY A 23 28.120 32.641 21.519 1.00 0.00 N ATOM 347 CA GLY A 23 28.528 31.695 20.470 1.00 0.00 C ATOM 348 C GLY A 23 27.644 30.442 20.429 1.00 0.00 C ATOM 349 O GLY A 23 26.682 30.383 19.661 1.00 0.00 O ATOM 0 H GLY A 23 27.734 33.509 21.148 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.490 32.194 19.502 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.564 31.399 20.636 1.00 0.00 H new ATOM 353 N GLU A 24 27.942 29.445 21.264 1.00 0.00 N ATOM 354 CA GLU A 24 27.112 28.252 21.495 1.00 0.00 C ATOM 355 C GLU A 24 27.080 27.781 22.965 1.00 0.00 C ATOM 356 O GLU A 24 26.749 26.629 23.248 1.00 0.00 O ATOM 357 CB GLU A 24 27.459 27.158 20.472 1.00 0.00 C ATOM 358 CG GLU A 24 28.846 26.514 20.644 1.00 0.00 C ATOM 359 CD GLU A 24 29.255 25.676 19.420 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.889 26.048 18.276 1.00 0.00 O ATOM 361 OE2 GLU A 24 29.977 24.658 19.583 1.00 0.00 O1- ATOM 0 H GLU A 24 28.797 29.442 21.820 1.00 0.00 H new ATOM 0 HA GLU A 24 26.073 28.530 21.320 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.703 26.375 20.531 1.00 0.00 H new ATOM 0 HB3 GLU A 24 27.397 27.586 19.472 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.588 27.294 20.812 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.843 25.880 21.531 1.00 0.00 H new ATOM 368 N GLU A 25 27.382 28.665 23.924 1.00 0.00 N ATOM 369 CA GLU A 25 27.415 28.339 25.355 1.00 0.00 C ATOM 370 C GLU A 25 26.840 29.458 26.239 1.00 0.00 C ATOM 371 O GLU A 25 27.080 30.645 26.013 1.00 0.00 O ATOM 372 CB GLU A 25 28.850 27.945 25.752 1.00 0.00 C ATOM 373 CG GLU A 25 29.109 27.703 27.250 1.00 0.00 C ATOM 374 CD GLU A 25 28.375 26.498 27.853 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.955 25.822 28.740 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.213 26.208 27.486 1.00 0.00 O1- ATOM 0 H GLU A 25 27.613 29.638 23.726 1.00 0.00 H new ATOM 0 HA GLU A 25 26.758 27.487 25.529 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.117 27.038 25.209 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.525 28.730 25.412 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.180 27.568 27.400 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.820 28.598 27.802 1.00 0.00 H new ATOM 383 N CYS A 26 26.084 29.069 27.266 1.00 0.00 N ATOM 384 CA CYS A 26 25.431 29.967 28.216 1.00 0.00 C ATOM 385 C CYS A 26 26.410 30.676 29.169 1.00 0.00 C ATOM 386 O CYS A 26 27.320 30.050 29.727 1.00 0.00 O ATOM 387 CB CYS A 26 24.404 29.146 29.003 1.00 0.00 C ATOM 388 SG CYS A 26 23.516 30.031 30.312 1.00 0.00 S ATOM 0 H CYS A 26 25.904 28.085 27.465 1.00 0.00 H new ATOM 0 HA CYS A 26 24.951 30.769 27.655 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.672 28.746 28.301 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.915 28.293 29.450 1.00 0.00 H new ATOM 393 N ALA A 27 26.159 31.958 29.429 1.00 0.00 N ATOM 394 CA ALA A 27 26.808 32.781 30.447 1.00 0.00 C ATOM 395 C ALA A 27 25.766 33.643 31.182 1.00 0.00 C ATOM 396 O ALA A 27 24.738 34.016 30.609 1.00 0.00 O ATOM 397 CB ALA A 27 27.884 33.639 29.771 1.00 0.00 C ATOM 0 H ALA A 27 25.457 32.480 28.904 1.00 0.00 H new ATOM 0 HA ALA A 27 27.284 32.149 31.197 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.378 34.259 30.519 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.619 32.991 29.294 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.421 34.277 29.019 1.00 0.00 H new ATOM 403 N CYS A 28 26.027 33.977 32.445 1.00 0.00 N ATOM 404 CA CYS A 28 25.094 34.724 33.286 1.00 0.00 C ATOM 405 C CYS A 28 25.509 36.193 33.401 1.00 0.00 C ATOM 406 O CYS A 28 26.453 36.520 34.124 1.00 0.00 O ATOM 407 CB CYS A 28 24.957 34.034 34.646 1.00 0.00 C ATOM 408 SG CYS A 28 24.428 32.299 34.574 1.00 0.00 S ATOM 0 H CYS A 28 26.898 33.735 32.917 1.00 0.00 H new ATOM 0 HA CYS A 28 24.109 34.727 32.820 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.916 34.085 35.161 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.241 34.592 35.250 1.00 0.00 H new ATOM 413 N VAL A 29 24.826 37.079 32.674 1.00 0.00 N ATOM 414 CA VAL A 29 25.154 38.514 32.613 1.00 0.00 C ATOM 415 C VAL A 29 24.415 39.326 33.696 1.00 0.00 C ATOM 416 O VAL A 29 23.270 39.008 34.031 1.00 0.00 O ATOM 417 CB VAL A 29 24.919 39.103 31.206 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.651 38.302 30.122 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.441 39.209 30.809 1.00 0.00 C ATOM 0 H VAL A 29 24.020 36.823 32.103 1.00 0.00 H new ATOM 0 HA VAL A 29 26.220 38.596 32.823 1.00 0.00 H new ATOM 0 HB VAL A 29 25.323 40.113 31.271 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.459 38.750 29.147 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.722 38.313 30.322 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.292 37.273 30.125 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.363 39.632 29.808 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.989 38.217 30.820 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.919 39.853 31.517 1.00 0.00 H new ATOM 429 N PRO A 30 25.008 40.410 34.231 1.00 0.00 N ATOM 430 CA PRO A 30 24.304 41.349 35.109 1.00 0.00 C ATOM 431 C PRO A 30 23.227 42.165 34.375 1.00 0.00 C ATOM 432 O PRO A 30 23.227 42.273 33.140 1.00 0.00 O ATOM 433 CB PRO A 30 25.383 42.275 35.685 1.00 0.00 C ATOM 434 CG PRO A 30 26.678 41.502 35.484 1.00 0.00 C ATOM 435 CD PRO A 30 26.421 40.749 34.184 1.00 0.00 C ATOM 0 HA PRO A 30 23.769 40.802 35.885 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.405 43.233 35.166 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.205 42.488 36.739 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.538 42.167 35.404 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.877 40.823 36.313 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.652 41.366 33.316 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.041 39.855 34.114 1.00 0.00 H new ATOM 443 N TYR A 31 22.328 42.789 35.143 1.00 0.00 N ATOM 444 CA TYR A 31 21.305 43.717 34.638 1.00 0.00 C ATOM 445 C TYR A 31 21.897 44.966 33.977 1.00 0.00 C ATOM 446 O TYR A 31 21.243 45.487 33.042 1.00 0.00 O ATOM 447 CB TYR A 31 20.321 44.073 35.767 1.00 0.00 C ATOM 448 CG TYR A 31 19.528 42.882 36.272 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.528 42.324 35.453 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.787 42.324 37.541 1.00 0.00 C ATOM 451 CE1 TYR A 31 17.813 41.190 35.880 1.00 0.00 C ATOM 452 CE2 TYR A 31 19.062 41.195 37.977 1.00 0.00 C ATOM 453 CZ TYR A 31 18.084 40.617 37.139 1.00 0.00 C ATOM 454 OH TYR A 31 17.387 39.522 37.537 1.00 0.00 O ATOM 455 OXT TYR A 31 22.989 45.435 34.367 1.00 0.00 O1- ATOM 0 H TYR A 31 22.288 42.662 36.154 1.00 0.00 H new ATOM 0 HA TYR A 31 20.760 43.206 33.844 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.875 44.510 36.598 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.629 44.836 35.409 1.00 0.00 H new ATOM 0 HD1 TYR A 31 18.309 42.768 34.493 1.00 0.00 H new ATOM 0 HD2 TYR A 31 20.541 42.761 38.179 1.00 0.00 H new ATOM 0 HE1 TYR A 31 17.056 40.758 35.242 1.00 0.00 H new ATOM 0 HE2 TYR A 31 19.255 40.773 38.952 1.00 0.00 H new ATOM 0 HH TYR A 31 17.691 39.246 38.427 1.00 0.00 H new TER 465 TYR A 31