USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 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 36.313 26.587 17.695 1.00 0.00 N ATOM 2 CA ALA A 1 35.124 25.772 17.992 1.00 0.00 C ATOM 3 C ALA A 1 34.233 25.629 16.754 1.00 0.00 C ATOM 4 O ALA A 1 33.323 26.432 16.551 1.00 0.00 O ATOM 5 CB ALA A 1 34.358 26.339 19.201 1.00 0.00 C ATOM 0 H1 ALA A 1 36.900 26.669 18.550 1.00 0.00 H new ATOM 0 H2 ALA A 1 36.864 26.134 16.938 1.00 0.00 H new ATOM 0 H3 ALA A 1 36.016 27.535 17.387 1.00 0.00 H new ATOM 0 HA ALA A 1 35.452 24.769 18.264 1.00 0.00 H new ATOM 0 HB1 ALA A 1 33.484 25.720 19.401 1.00 0.00 H new ATOM 0 HB2 ALA A 1 35.009 26.341 20.076 1.00 0.00 H new ATOM 0 HB3 ALA A 1 34.039 27.358 18.984 1.00 0.00 H new ATOM 13 N PHE A 2 34.450 24.585 15.943 1.00 0.00 N ATOM 14 CA PHE A 2 33.698 24.264 14.708 1.00 0.00 C ATOM 15 C PHE A 2 32.240 23.775 14.943 1.00 0.00 C ATOM 16 O PHE A 2 31.698 22.990 14.156 1.00 0.00 O ATOM 17 CB PHE A 2 34.501 23.241 13.873 1.00 0.00 C ATOM 18 CG PHE A 2 35.995 23.491 13.696 1.00 0.00 C ATOM 19 CD1 PHE A 2 36.908 22.432 13.864 1.00 0.00 C ATOM 20 CD2 PHE A 2 36.482 24.769 13.356 1.00 0.00 C ATOM 21 CE1 PHE A 2 38.289 22.652 13.726 1.00 0.00 C ATOM 22 CE2 PHE A 2 37.865 24.991 13.233 1.00 0.00 C ATOM 23 CZ PHE A 2 38.772 23.934 13.422 1.00 0.00 C ATOM 0 H PHE A 2 35.187 23.906 16.133 1.00 0.00 H new ATOM 0 HA PHE A 2 33.587 25.200 14.160 1.00 0.00 H new ATOM 0 HB2 PHE A 2 34.377 22.261 14.333 1.00 0.00 H new ATOM 0 HB3 PHE A 2 34.050 23.188 12.882 1.00 0.00 H new ATOM 0 HD1 PHE A 2 36.544 21.443 14.101 1.00 0.00 H new ATOM 0 HD2 PHE A 2 35.790 25.581 13.189 1.00 0.00 H new ATOM 0 HE1 PHE A 2 38.980 21.832 13.854 1.00 0.00 H new ATOM 0 HE2 PHE A 2 38.232 25.978 12.992 1.00 0.00 H new ATOM 0 HZ PHE A 2 39.834 24.107 13.334 1.00 0.00 H new ATOM 33 N CYS A 3 31.629 24.153 16.068 1.00 0.00 N ATOM 34 CA CYS A 3 30.332 23.687 16.551 1.00 0.00 C ATOM 35 C CYS A 3 29.134 24.463 15.965 1.00 0.00 C ATOM 36 O CYS A 3 29.237 25.639 15.607 1.00 0.00 O ATOM 37 CB CYS A 3 30.338 23.740 18.087 1.00 0.00 C ATOM 38 SG CYS A 3 30.466 25.403 18.800 1.00 0.00 S ATOM 0 H CYS A 3 32.053 24.832 16.701 1.00 0.00 H new ATOM 0 HA CYS A 3 30.194 22.663 16.205 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.424 23.274 18.455 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.171 23.140 18.452 1.00 0.00 H new ATOM 43 N ASN A 4 27.968 23.811 15.896 1.00 0.00 N ATOM 44 CA ASN A 4 26.708 24.379 15.392 1.00 0.00 C ATOM 45 C ASN A 4 25.852 24.936 16.553 1.00 0.00 C ATOM 46 O ASN A 4 24.792 24.394 16.878 1.00 0.00 O ATOM 47 CB ASN A 4 25.990 23.339 14.516 1.00 0.00 C ATOM 48 CG ASN A 4 26.888 22.774 13.428 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.354 23.480 12.542 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.175 21.498 13.460 1.00 0.00 N ATOM 0 H ASN A 4 27.870 22.842 16.199 1.00 0.00 H new ATOM 0 HA ASN A 4 26.909 25.238 14.751 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.631 22.525 15.145 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.114 23.798 14.058 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.785 21.094 12.749 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.789 20.907 14.196 1.00 0.00 H new ATOM 57 N LEU A 5 26.325 25.996 17.222 1.00 0.00 N ATOM 58 CA LEU A 5 25.777 26.491 18.498 1.00 0.00 C ATOM 59 C LEU A 5 24.266 26.794 18.493 1.00 0.00 C ATOM 60 O LEU A 5 23.565 26.340 19.396 1.00 0.00 O ATOM 61 CB LEU A 5 26.610 27.699 18.973 1.00 0.00 C ATOM 62 CG LEU A 5 26.159 28.307 20.321 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.257 27.323 21.489 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.024 29.524 20.648 1.00 0.00 C ATOM 0 H LEU A 5 27.115 26.547 16.887 1.00 0.00 H new ATOM 0 HA LEU A 5 25.864 25.672 19.211 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.652 27.392 19.059 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.568 28.475 18.208 1.00 0.00 H new ATOM 0 HG LEU A 5 25.111 28.580 20.201 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.926 27.812 22.405 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.624 26.458 21.290 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.291 26.997 21.605 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.705 29.952 21.598 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.068 29.220 20.719 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.916 30.269 19.860 1.00 0.00 H new ATOM 76 N ARG A 6 23.722 27.496 17.488 1.00 0.00 N ATOM 77 CA ARG A 6 22.272 27.784 17.429 1.00 0.00 C ATOM 78 C ARG A 6 21.456 26.528 17.121 1.00 0.00 C ATOM 79 O ARG A 6 20.421 26.318 17.750 1.00 0.00 O ATOM 80 CB ARG A 6 22.013 28.948 16.456 1.00 0.00 C ATOM 81 CG ARG A 6 20.548 29.350 16.192 1.00 0.00 C ATOM 82 CD ARG A 6 19.576 29.438 17.378 1.00 0.00 C ATOM 83 NE ARG A 6 20.165 30.003 18.602 1.00 0.00 N ATOM 84 CZ ARG A 6 19.531 30.207 19.739 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.246 30.037 19.863 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.200 30.583 20.783 1.00 0.00 N ATOM 0 H ARG A 6 24.257 27.875 16.707 1.00 0.00 H new ATOM 0 HA ARG A 6 21.928 28.106 18.412 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.538 29.825 16.835 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.468 28.693 15.499 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.557 30.323 15.701 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.134 28.637 15.479 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.720 30.046 17.087 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.198 28.440 17.598 1.00 0.00 H new ATOM 0 HE ARG A 6 21.152 30.260 18.567 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.692 29.735 19.062 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.794 30.206 20.761 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.209 30.719 20.721 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.718 30.743 21.667 1.00 0.00 H new ATOM 100 N ARG A 7 21.961 25.643 16.250 1.00 0.00 N ATOM 101 CA ARG A 7 21.355 24.327 15.946 1.00 0.00 C ATOM 102 C ARG A 7 21.259 23.442 17.202 1.00 0.00 C ATOM 103 O ARG A 7 20.298 22.686 17.354 1.00 0.00 O ATOM 104 CB ARG A 7 22.183 23.644 14.839 1.00 0.00 C ATOM 105 CG ARG A 7 21.403 22.553 14.089 1.00 0.00 C ATOM 106 CD ARG A 7 22.292 21.728 13.142 1.00 0.00 C ATOM 107 NE ARG A 7 22.946 22.538 12.094 1.00 0.00 N ATOM 108 CZ ARG A 7 23.740 22.082 11.140 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.962 20.815 10.949 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.332 22.919 10.345 1.00 0.00 N ATOM 0 H ARG A 7 22.817 25.819 15.725 1.00 0.00 H new ATOM 0 HA ARG A 7 20.334 24.476 15.596 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.518 24.398 14.126 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.077 23.204 15.281 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.934 21.886 14.812 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.600 23.016 13.515 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.058 21.218 13.727 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.686 20.956 12.668 1.00 0.00 H new ATOM 0 HE ARG A 7 22.769 23.542 12.108 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.515 20.123 11.550 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.584 20.514 10.198 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.184 23.922 10.458 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.946 22.574 9.607 1.00 0.00 H new ATOM 124 N CYS A 8 22.237 23.572 18.099 1.00 0.00 N ATOM 125 CA CYS A 8 22.278 22.960 19.425 1.00 0.00 C ATOM 126 C CYS A 8 21.307 23.637 20.415 1.00 0.00 C ATOM 127 O CYS A 8 20.405 22.978 20.926 1.00 0.00 O ATOM 128 CB CYS A 8 23.739 23.009 19.888 1.00 0.00 C ATOM 129 SG CYS A 8 24.131 22.386 21.541 1.00 0.00 S ATOM 0 H CYS A 8 23.065 24.137 17.909 1.00 0.00 H new ATOM 0 HA CYS A 8 21.935 21.926 19.383 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.335 22.446 19.170 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.071 24.046 19.835 1.00 0.00 H new ATOM 134 N GLU A 9 21.415 24.953 20.643 1.00 0.00 N ATOM 135 CA GLU A 9 20.568 25.709 21.584 1.00 0.00 C ATOM 136 C GLU A 9 19.064 25.565 21.280 1.00 0.00 C ATOM 137 O GLU A 9 18.281 25.326 22.199 1.00 0.00 O ATOM 138 CB GLU A 9 20.962 27.198 21.562 1.00 0.00 C ATOM 139 CG GLU A 9 22.259 27.532 22.326 1.00 0.00 C ATOM 140 CD GLU A 9 21.990 28.134 23.717 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.234 27.529 24.516 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.511 29.233 24.026 1.00 0.00 O1- ATOM 0 H GLU A 9 22.106 25.536 20.171 1.00 0.00 H new ATOM 0 HA GLU A 9 20.738 25.288 22.575 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.075 27.515 20.525 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.146 27.782 21.986 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.855 26.626 22.436 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.851 28.234 21.739 1.00 0.00 H new ATOM 149 N LEU A 10 18.645 25.615 20.007 1.00 0.00 N ATOM 150 CA LEU A 10 17.230 25.439 19.642 1.00 0.00 C ATOM 151 C LEU A 10 16.693 24.026 19.938 1.00 0.00 C ATOM 152 O LEU A 10 15.476 23.864 20.073 1.00 0.00 O ATOM 153 CB LEU A 10 16.976 25.907 18.193 1.00 0.00 C ATOM 154 CG LEU A 10 17.506 25.019 17.049 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.566 23.865 16.683 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.680 25.866 15.785 1.00 0.00 C ATOM 0 H LEU A 10 19.265 25.776 19.213 1.00 0.00 H new ATOM 0 HA LEU A 10 16.644 26.086 20.294 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.900 26.018 18.060 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.415 26.898 18.079 1.00 0.00 H new ATOM 0 HG LEU A 10 18.446 24.600 17.408 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.003 23.283 15.872 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.421 23.224 17.552 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.604 24.266 16.364 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.055 25.239 14.976 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.719 26.293 15.498 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.390 26.669 15.980 1.00 0.00 H new ATOM 168 N SER A 11 17.570 23.021 20.066 1.00 0.00 N ATOM 169 CA SER A 11 17.231 21.679 20.565 1.00 0.00 C ATOM 170 C SER A 11 17.225 21.639 22.097 1.00 0.00 C ATOM 171 O SER A 11 16.268 21.156 22.700 1.00 0.00 O ATOM 172 CB SER A 11 18.211 20.636 20.014 1.00 0.00 C ATOM 173 OG SER A 11 17.891 19.357 20.524 1.00 0.00 O ATOM 0 H SER A 11 18.555 23.119 19.821 1.00 0.00 H new ATOM 0 HA SER A 11 16.227 21.440 20.215 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.168 20.624 18.925 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.231 20.902 20.290 1.00 0.00 H new ATOM 0 HG SER A 11 18.520 18.696 20.167 1.00 0.00 H new ATOM 179 N CYS A 12 18.227 22.223 22.757 1.00 0.00 N ATOM 180 CA CYS A 12 18.296 22.264 24.221 1.00 0.00 C ATOM 181 C CYS A 12 17.096 23.016 24.838 1.00 0.00 C ATOM 182 O CYS A 12 16.570 22.603 25.875 1.00 0.00 O ATOM 183 CB CYS A 12 19.642 22.861 24.646 1.00 0.00 C ATOM 184 SG CYS A 12 21.107 22.044 23.968 1.00 0.00 S ATOM 0 H CYS A 12 19.012 22.680 22.294 1.00 0.00 H new ATOM 0 HA CYS A 12 18.231 21.247 24.607 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.664 23.910 24.351 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.704 22.835 25.734 1.00 0.00 H new ATOM 189 N ARG A 13 16.565 24.035 24.149 1.00 0.00 N ATOM 190 CA ARG A 13 15.306 24.724 24.495 1.00 0.00 C ATOM 191 C ARG A 13 14.048 23.848 24.384 1.00 0.00 C ATOM 192 O ARG A 13 13.060 24.127 25.068 1.00 0.00 O ATOM 193 CB ARG A 13 15.191 25.981 23.617 1.00 0.00 C ATOM 194 CG ARG A 13 14.189 27.046 24.109 1.00 0.00 C ATOM 195 CD ARG A 13 14.353 27.452 25.585 1.00 0.00 C ATOM 196 NE ARG A 13 15.764 27.714 25.931 1.00 0.00 N ATOM 197 CZ ARG A 13 16.329 27.578 27.115 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.665 27.344 28.204 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.613 27.665 27.254 1.00 0.00 N ATOM 0 H ARG A 13 17.008 24.416 23.313 1.00 0.00 H new ATOM 0 HA ARG A 13 15.355 24.988 25.551 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.176 26.442 23.542 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.904 25.675 22.611 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.292 27.936 23.488 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.177 26.669 23.961 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.759 28.344 25.784 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.963 26.660 26.225 1.00 0.00 H new ATOM 0 HE ARG A 13 16.367 28.035 25.173 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.649 27.255 28.173 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.158 27.248 29.092 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.203 27.841 26.441 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.035 27.557 28.177 1.00 0.00 H new ATOM 213 N SER A 14 14.076 22.765 23.601 1.00 0.00 N ATOM 214 CA SER A 14 13.015 21.736 23.602 1.00 0.00 C ATOM 215 C SER A 14 13.006 20.954 24.925 1.00 0.00 C ATOM 216 O SER A 14 11.943 20.626 25.456 1.00 0.00 O ATOM 217 CB SER A 14 13.188 20.783 22.409 1.00 0.00 C ATOM 218 OG SER A 14 12.136 19.842 22.338 1.00 0.00 O ATOM 0 H SER A 14 14.833 22.571 22.946 1.00 0.00 H new ATOM 0 HA SER A 14 12.054 22.241 23.504 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.224 21.359 21.485 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.140 20.259 22.496 1.00 0.00 H new ATOM 0 HG SER A 14 12.276 19.253 21.568 1.00 0.00 H new ATOM 224 N LEU A 15 14.188 20.713 25.506 1.00 0.00 N ATOM 225 CA LEU A 15 14.370 20.070 26.816 1.00 0.00 C ATOM 226 C LEU A 15 14.190 21.046 28.000 1.00 0.00 C ATOM 227 O LEU A 15 13.775 20.632 29.082 1.00 0.00 O ATOM 228 CB LEU A 15 15.764 19.411 26.868 1.00 0.00 C ATOM 229 CG LEU A 15 16.143 18.516 25.670 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.561 17.978 25.860 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.191 17.331 25.503 1.00 0.00 C ATOM 0 H LEU A 15 15.072 20.967 25.065 1.00 0.00 H new ATOM 0 HA LEU A 15 13.590 19.316 26.923 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.512 20.199 26.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.825 18.811 27.776 1.00 0.00 H new ATOM 0 HG LEU A 15 16.076 19.134 24.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.827 17.346 25.013 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.261 18.811 25.925 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.608 17.393 26.778 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.501 16.733 24.646 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.214 16.716 26.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.178 17.698 25.341 1.00 0.00 H new ATOM 243 N GLY A 16 14.488 22.337 27.803 1.00 0.00 N ATOM 244 CA GLY A 16 14.397 23.399 28.819 1.00 0.00 C ATOM 245 C GLY A 16 15.736 23.826 29.440 1.00 0.00 C ATOM 246 O GLY A 16 15.746 24.369 30.548 1.00 0.00 O ATOM 0 H GLY A 16 14.811 22.685 26.900 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.929 24.273 28.367 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.736 23.061 29.617 1.00 0.00 H new ATOM 250 N LEU A 17 16.861 23.568 28.760 1.00 0.00 N ATOM 251 CA LEU A 17 18.216 23.868 29.237 1.00 0.00 C ATOM 252 C LEU A 17 19.077 24.597 28.184 1.00 0.00 C ATOM 253 O LEU A 17 18.745 24.629 26.998 1.00 0.00 O ATOM 254 CB LEU A 17 18.904 22.608 29.820 1.00 0.00 C ATOM 255 CG LEU A 17 18.486 21.219 29.297 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.617 20.218 29.527 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.281 20.631 30.039 1.00 0.00 C ATOM 0 H LEU A 17 16.853 23.133 27.838 1.00 0.00 H new ATOM 0 HA LEU A 17 18.114 24.577 30.058 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.976 22.713 29.655 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.745 22.615 30.898 1.00 0.00 H new ATOM 0 HG LEU A 17 18.243 21.368 28.245 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.317 19.238 29.156 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.510 20.549 28.996 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.833 20.151 30.593 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.039 19.653 29.622 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.521 20.525 31.097 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.425 21.296 29.926 1.00 0.00 H new ATOM 269 N LEU A 18 20.179 25.212 28.616 1.00 0.00 N ATOM 270 CA LEU A 18 21.168 25.869 27.750 1.00 0.00 C ATOM 271 C LEU A 18 21.962 24.853 26.917 1.00 0.00 C ATOM 272 O LEU A 18 22.103 23.701 27.314 1.00 0.00 O ATOM 273 CB LEU A 18 22.116 26.714 28.623 1.00 0.00 C ATOM 274 CG LEU A 18 21.477 28.032 29.092 1.00 0.00 C ATOM 275 CD1 LEU A 18 22.214 28.602 30.303 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.514 29.079 27.982 1.00 0.00 C ATOM 0 H LEU A 18 20.418 25.270 29.606 1.00 0.00 H new ATOM 0 HA LEU A 18 20.641 26.513 27.046 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.417 26.131 29.494 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.022 26.935 28.059 1.00 0.00 H new ATOM 0 HG LEU A 18 20.445 27.806 29.360 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.740 29.534 30.612 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.175 27.885 31.123 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.254 28.794 30.039 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.056 30.002 28.337 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.549 29.272 27.699 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.963 28.711 27.116 1.00 0.00 H new ATOM 288 N GLY A 19 22.498 25.287 25.776 1.00 0.00 N ATOM 289 CA GLY A 19 23.459 24.536 24.955 1.00 0.00 C ATOM 290 C GLY A 19 24.833 25.212 24.928 1.00 0.00 C ATOM 291 O GLY A 19 24.904 26.430 24.762 1.00 0.00 O ATOM 0 H GLY A 19 22.270 26.200 25.382 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.559 23.524 25.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.077 24.447 23.938 1.00 0.00 H new ATOM 295 N LYS A 20 25.920 24.446 25.085 1.00 0.00 N ATOM 296 CA LYS A 20 27.310 24.952 25.085 1.00 0.00 C ATOM 297 C LYS A 20 28.279 24.005 24.371 1.00 0.00 C ATOM 298 O LYS A 20 28.093 22.786 24.376 1.00 0.00 O ATOM 299 CB LYS A 20 27.735 25.353 26.514 1.00 0.00 C ATOM 300 CG LYS A 20 27.880 24.180 27.497 1.00 0.00 C ATOM 301 CD LYS A 20 29.312 23.638 27.577 1.00 0.00 C ATOM 302 CE LYS A 20 30.170 24.475 28.540 1.00 0.00 C ATOM 303 NZ LYS A 20 31.418 23.770 28.916 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.863 23.436 25.219 1.00 0.00 H new ATOM 0 HA LYS A 20 27.351 25.863 24.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.686 25.883 26.460 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.002 26.054 26.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.564 24.503 28.489 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.209 23.375 27.195 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.293 22.601 27.911 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.762 23.645 26.584 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.417 25.428 28.072 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.595 24.700 29.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.970 24.365 29.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.182 22.872 29.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.979 23.577 28.062 1.00 0.00 H new ATOM 317 N CYS A 21 29.294 24.562 23.715 1.00 0.00 N ATOM 318 CA CYS A 21 30.221 23.804 22.874 1.00 0.00 C ATOM 319 C CYS A 21 31.321 23.093 23.678 1.00 0.00 C ATOM 320 O CYS A 21 31.830 23.602 24.677 1.00 0.00 O ATOM 321 CB CYS A 21 30.787 24.698 21.766 1.00 0.00 C ATOM 322 SG CYS A 21 29.515 25.251 20.595 1.00 0.00 S ATOM 0 H CYS A 21 29.499 25.560 23.752 1.00 0.00 H new ATOM 0 HA CYS A 21 29.653 23.001 22.403 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.265 25.569 22.215 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.561 24.154 21.225 1.00 0.00 H new ATOM 327 N ILE A 22 31.707 21.906 23.214 1.00 0.00 N ATOM 328 CA ILE A 22 32.847 21.119 23.713 1.00 0.00 C ATOM 329 C ILE A 22 34.101 21.371 22.851 1.00 0.00 C ATOM 330 O ILE A 22 35.223 21.436 23.362 1.00 0.00 O ATOM 331 CB ILE A 22 32.447 19.626 23.780 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.113 19.364 24.527 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.569 18.795 24.413 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.046 19.872 25.976 1.00 0.00 C ATOM 0 H ILE A 22 31.218 21.442 22.449 1.00 0.00 H new ATOM 0 HA ILE A 22 33.107 21.435 24.723 1.00 0.00 H new ATOM 0 HB ILE A 22 32.289 19.318 22.747 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.305 19.828 23.962 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.925 18.290 24.529 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.269 17.748 24.451 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.475 18.891 23.815 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.762 19.154 25.424 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.070 19.635 26.400 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.825 19.390 26.567 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.195 20.952 25.990 1.00 0.00 H new ATOM 346 N GLY A 23 33.897 21.604 21.553 1.00 0.00 N ATOM 347 CA GLY A 23 34.906 22.056 20.590 1.00 0.00 C ATOM 348 C GLY A 23 34.388 21.890 19.163 1.00 0.00 C ATOM 349 O GLY A 23 34.213 22.865 18.437 1.00 0.00 O ATOM 0 H GLY A 23 32.981 21.477 21.123 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.153 23.101 20.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.825 21.484 20.720 1.00 0.00 H new ATOM 353 N GLU A 24 34.040 20.654 18.808 1.00 0.00 N ATOM 354 CA GLU A 24 33.324 20.307 17.569 1.00 0.00 C ATOM 355 C GLU A 24 31.854 19.973 17.867 1.00 0.00 C ATOM 356 O GLU A 24 30.948 20.439 17.175 1.00 0.00 O ATOM 357 CB GLU A 24 34.014 19.111 16.884 1.00 0.00 C ATOM 358 CG GLU A 24 35.447 19.424 16.427 1.00 0.00 C ATOM 359 CD GLU A 24 36.147 18.249 15.732 1.00 0.00 C ATOM 360 OE1 GLU A 24 35.845 17.058 15.995 1.00 0.00 O ATOM 361 OE2 GLU A 24 37.093 18.495 14.952 1.00 0.00 O1- ATOM 0 H GLU A 24 34.251 19.840 19.386 1.00 0.00 H new ATOM 0 HA GLU A 24 33.350 21.166 16.899 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.035 18.267 17.574 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.423 18.803 16.022 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.423 20.275 15.746 1.00 0.00 H new ATOM 0 HG3 GLU A 24 36.037 19.725 17.293 1.00 0.00 H new ATOM 368 N ALA A 25 31.604 19.212 18.935 1.00 0.00 N ATOM 369 CA ALA A 25 30.270 18.931 19.456 1.00 0.00 C ATOM 370 C ALA A 25 29.744 20.075 20.343 1.00 0.00 C ATOM 371 O ALA A 25 30.502 20.896 20.867 1.00 0.00 O ATOM 372 CB ALA A 25 30.317 17.606 20.226 1.00 0.00 C ATOM 0 H ALA A 25 32.345 18.764 19.473 1.00 0.00 H new ATOM 0 HA ALA A 25 29.573 18.849 18.622 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.327 17.380 20.623 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.630 16.806 19.555 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.027 17.688 21.049 1.00 0.00 H new ATOM 378 N CYS A 26 28.432 20.075 20.568 1.00 0.00 N ATOM 379 CA CYS A 26 27.735 20.917 21.539 1.00 0.00 C ATOM 380 C CYS A 26 26.761 20.065 22.365 1.00 0.00 C ATOM 381 O CYS A 26 26.137 19.146 21.830 1.00 0.00 O ATOM 382 CB CYS A 26 27.063 22.079 20.797 1.00 0.00 C ATOM 383 SG CYS A 26 26.002 23.158 21.789 1.00 0.00 S ATOM 0 H CYS A 26 27.798 19.462 20.057 1.00 0.00 H new ATOM 0 HA CYS A 26 28.433 21.354 22.253 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.842 22.690 20.342 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.466 21.666 19.984 1.00 0.00 H new ATOM 388 N LYS A 27 26.663 20.343 23.668 1.00 0.00 N ATOM 389 CA LYS A 27 25.883 19.571 24.649 1.00 0.00 C ATOM 390 C LYS A 27 24.931 20.482 25.425 1.00 0.00 C ATOM 391 O LYS A 27 25.256 21.640 25.692 1.00 0.00 O ATOM 392 CB LYS A 27 26.813 18.804 25.599 1.00 0.00 C ATOM 393 CG LYS A 27 27.555 17.665 24.879 1.00 0.00 C ATOM 394 CD LYS A 27 28.180 16.731 25.915 1.00 0.00 C ATOM 395 CE LYS A 27 28.875 15.527 25.265 1.00 0.00 C ATOM 396 NZ LYS A 27 29.490 14.656 26.293 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.141 21.140 24.088 1.00 0.00 H new ATOM 0 HA LYS A 27 25.280 18.842 24.108 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.538 19.493 26.032 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.231 18.394 26.424 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.864 17.111 24.244 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.328 18.074 24.229 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.903 17.286 26.513 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.406 16.377 26.597 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.153 14.955 24.683 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.640 15.874 24.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 29.954 13.848 25.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.195 15.199 26.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.753 14.308 26.939 1.00 0.00 H new ATOM 410 N CYS A 28 23.769 19.952 25.798 1.00 0.00 N ATOM 411 CA CYS A 28 22.804 20.658 26.639 1.00 0.00 C ATOM 412 C CYS A 28 23.146 20.512 28.134 1.00 0.00 C ATOM 413 O CYS A 28 23.450 19.399 28.568 1.00 0.00 O ATOM 414 CB CYS A 28 21.386 20.161 26.338 1.00 0.00 C ATOM 415 SG CYS A 28 20.929 20.113 24.585 1.00 0.00 S ATOM 0 H CYS A 28 23.468 19.017 25.525 1.00 0.00 H new ATOM 0 HA CYS A 28 22.855 21.721 26.405 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.276 19.158 26.751 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.677 20.801 26.863 1.00 0.00 H new ATOM 420 N VAL A 29 23.066 21.600 28.915 1.00 0.00 N ATOM 421 CA VAL A 29 23.503 21.673 30.326 1.00 0.00 C ATOM 422 C VAL A 29 22.524 22.467 31.216 1.00 0.00 C ATOM 423 O VAL A 29 21.988 23.489 30.779 1.00 0.00 O ATOM 424 CB VAL A 29 24.917 22.279 30.461 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.980 21.411 29.782 1.00 0.00 C ATOM 426 CG2 VAL A 29 25.038 23.700 29.887 1.00 0.00 C ATOM 0 H VAL A 29 22.684 22.483 28.576 1.00 0.00 H new ATOM 0 HA VAL A 29 23.520 20.641 30.675 1.00 0.00 H new ATOM 0 HB VAL A 29 25.087 22.321 31.537 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.959 21.875 29.901 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.989 20.422 30.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.750 21.318 28.721 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.059 24.060 30.018 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.792 23.686 28.825 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.350 24.364 30.410 1.00 0.00 H new ATOM 436 N PRO A 30 22.303 22.063 32.484 1.00 0.00 N ATOM 437 CA PRO A 30 21.313 22.669 33.386 1.00 0.00 C ATOM 438 C PRO A 30 21.809 23.931 34.121 1.00 0.00 C ATOM 439 O PRO A 30 21.622 24.105 35.327 1.00 0.00 O ATOM 440 CB PRO A 30 20.948 21.541 34.338 1.00 0.00 C ATOM 441 CG PRO A 30 22.271 20.803 34.520 1.00 0.00 C ATOM 442 CD PRO A 30 22.877 20.875 33.117 1.00 0.00 C ATOM 0 HA PRO A 30 20.456 23.050 32.831 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.564 21.921 35.285 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.179 20.893 33.919 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.907 21.284 35.263 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.122 19.774 34.847 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.964 20.947 33.166 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.642 19.977 32.545 1.00 0.00 H new ATOM 450 N TYR A 31 22.497 24.797 33.389 1.00 0.00 N ATOM 451 CA TYR A 31 23.063 26.070 33.882 1.00 0.00 C ATOM 452 C TYR A 31 22.006 27.180 34.067 1.00 0.00 C ATOM 453 O TYR A 31 22.293 28.171 34.779 1.00 0.00 O ATOM 454 CB TYR A 31 24.214 26.528 32.967 1.00 0.00 C ATOM 455 CG TYR A 31 25.487 25.689 32.892 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.571 26.211 32.163 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.625 24.423 33.503 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.757 25.472 32.001 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.804 23.670 33.327 1.00 0.00 C ATOM 460 CZ TYR A 31 27.869 24.186 32.561 1.00 0.00 C ATOM 461 OH TYR A 31 29.001 23.463 32.366 1.00 0.00 O ATOM 462 OXT TYR A 31 20.881 27.087 33.522 1.00 0.00 O1- ATOM 0 H TYR A 31 22.689 24.638 32.400 1.00 0.00 H new ATOM 0 HA TYR A 31 23.458 25.879 34.880 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.816 26.610 31.956 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.501 27.532 33.279 1.00 0.00 H new ATOM 0 HD1 TYR A 31 26.492 27.193 31.721 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.822 24.029 34.109 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.583 25.892 31.446 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.892 22.694 33.781 1.00 0.00 H new ATOM 0 HH TYR A 31 28.919 22.598 32.819 1.00 0.00 H new TER 472 TYR A 31