USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 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+ -108:sc= 0.106 (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 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.872 22.487 18.125 1.00 0.00 N ATOM 2 CA ALA A 1 12.250 22.501 18.657 1.00 0.00 C ATOM 3 C ALA A 1 12.484 23.745 19.523 1.00 0.00 C ATOM 4 O ALA A 1 11.745 24.723 19.387 1.00 0.00 O ATOM 5 CB ALA A 1 13.249 22.433 17.497 1.00 0.00 C ATOM 0 H1 ALA A 1 10.320 21.752 18.611 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.429 23.415 18.284 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.896 22.285 17.105 1.00 0.00 H new ATOM 0 HA ALA A 1 12.398 21.629 19.293 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.265 22.443 17.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.088 21.515 16.932 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.105 23.292 16.842 1.00 0.00 H new ATOM 13 N PHE A 2 13.505 23.708 20.394 1.00 0.00 N ATOM 14 CA PHE A 2 13.726 24.727 21.440 1.00 0.00 C ATOM 15 C PHE A 2 15.188 25.191 21.591 1.00 0.00 C ATOM 16 O PHE A 2 15.579 25.683 22.652 1.00 0.00 O ATOM 17 CB PHE A 2 13.139 24.239 22.778 1.00 0.00 C ATOM 18 CG PHE A 2 11.662 23.894 22.741 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.718 24.916 22.526 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.226 22.566 22.915 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.349 24.610 22.476 1.00 0.00 C ATOM 22 CE2 PHE A 2 9.854 22.262 22.874 1.00 0.00 C ATOM 23 CZ PHE A 2 8.914 23.284 22.649 1.00 0.00 C ATOM 0 H PHE A 2 14.206 22.967 20.395 1.00 0.00 H new ATOM 0 HA PHE A 2 13.196 25.622 21.113 1.00 0.00 H new ATOM 0 HB2 PHE A 2 13.695 23.359 23.102 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.298 25.011 23.531 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.048 25.937 22.399 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.947 21.779 23.080 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.628 25.395 22.304 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.522 21.244 23.015 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.860 23.051 22.609 1.00 0.00 H new ATOM 33 N CYS A 3 16.035 25.043 20.563 1.00 0.00 N ATOM 34 CA CYS A 3 17.362 25.664 20.542 1.00 0.00 C ATOM 35 C CYS A 3 17.322 27.081 19.927 1.00 0.00 C ATOM 36 O CYS A 3 16.596 27.328 18.959 1.00 0.00 O ATOM 37 CB CYS A 3 18.381 24.745 19.859 1.00 0.00 C ATOM 38 SG CYS A 3 18.542 24.830 18.052 1.00 0.00 S ATOM 0 H CYS A 3 15.820 24.494 19.731 1.00 0.00 H new ATOM 0 HA CYS A 3 17.693 25.796 21.572 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.360 24.955 20.290 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.131 23.717 20.122 1.00 0.00 H new ATOM 43 N ASN A 4 18.142 27.996 20.450 1.00 0.00 N ATOM 44 CA ASN A 4 18.430 29.323 19.893 1.00 0.00 C ATOM 45 C ASN A 4 19.957 29.528 20.058 1.00 0.00 C ATOM 46 O ASN A 4 20.424 29.718 21.184 1.00 0.00 O ATOM 47 CB ASN A 4 17.610 30.390 20.653 1.00 0.00 C ATOM 48 CG ASN A 4 16.100 30.222 20.674 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.549 29.515 21.506 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.372 30.913 19.828 1.00 0.00 N ATOM 0 H ASN A 4 18.650 27.824 21.318 1.00 0.00 H new ATOM 0 HA ASN A 4 18.152 29.410 18.843 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.961 30.414 21.685 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.835 31.363 20.217 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.354 30.858 19.868 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.824 31.505 19.131 1.00 0.00 H new ATOM 57 N LEU A 5 20.743 29.407 18.979 1.00 0.00 N ATOM 58 CA LEU A 5 22.219 29.329 19.066 1.00 0.00 C ATOM 59 C LEU A 5 22.891 30.527 19.772 1.00 0.00 C ATOM 60 O LEU A 5 23.684 30.329 20.697 1.00 0.00 O ATOM 61 CB LEU A 5 22.795 29.133 17.649 1.00 0.00 C ATOM 62 CG LEU A 5 24.041 28.235 17.551 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.580 28.317 16.128 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.179 28.579 18.512 1.00 0.00 C ATOM 0 H LEU A 5 20.383 29.360 18.026 1.00 0.00 H new ATOM 0 HA LEU A 5 22.449 28.473 19.701 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.015 28.711 17.015 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.043 30.112 17.239 1.00 0.00 H new ATOM 0 HG LEU A 5 23.707 27.236 17.831 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.465 27.687 16.037 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.817 27.974 15.429 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.845 29.349 15.898 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.006 27.886 18.359 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.519 29.597 18.323 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.824 28.500 19.540 1.00 0.00 H new ATOM 76 N ARG A 6 22.541 31.768 19.397 1.00 0.00 N ATOM 77 CA ARG A 6 23.157 32.984 19.978 1.00 0.00 C ATOM 78 C ARG A 6 22.821 33.137 21.467 1.00 0.00 C ATOM 79 O ARG A 6 23.706 33.404 22.280 1.00 0.00 O ATOM 80 CB ARG A 6 22.736 34.215 19.158 1.00 0.00 C ATOM 81 CG ARG A 6 23.477 35.492 19.591 1.00 0.00 C ATOM 82 CD ARG A 6 23.229 36.655 18.623 1.00 0.00 C ATOM 83 NE ARG A 6 21.805 37.038 18.548 1.00 0.00 N ATOM 84 CZ ARG A 6 21.228 37.721 17.574 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.906 38.214 16.580 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.945 37.925 17.572 1.00 0.00 N ATOM 0 H ARG A 6 21.831 31.962 18.691 1.00 0.00 H new ATOM 0 HA ARG A 6 24.242 32.889 19.924 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.929 34.027 18.102 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.662 34.368 19.264 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.153 35.778 20.592 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.546 35.289 19.648 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.817 37.517 18.938 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.579 36.377 17.629 1.00 0.00 H new ATOM 0 HE ARG A 6 21.209 36.747 19.323 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.916 38.079 16.535 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.428 38.736 15.846 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.369 37.556 18.329 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.514 38.454 16.814 1.00 0.00 H new ATOM 100 N ARG A 7 21.574 32.829 21.843 1.00 0.00 N ATOM 101 CA ARG A 7 21.138 32.726 23.241 1.00 0.00 C ATOM 102 C ARG A 7 21.865 31.610 23.993 1.00 0.00 C ATOM 103 O ARG A 7 22.309 31.832 25.114 1.00 0.00 O ATOM 104 CB ARG A 7 19.636 32.456 23.260 1.00 0.00 C ATOM 105 CG ARG A 7 18.725 33.624 22.842 1.00 0.00 C ATOM 106 CD ARG A 7 18.888 34.893 23.692 1.00 0.00 C ATOM 107 NE ARG A 7 18.751 34.615 25.135 1.00 0.00 N ATOM 108 CZ ARG A 7 19.198 35.374 26.119 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.658 36.572 25.907 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.188 34.957 27.347 1.00 0.00 N ATOM 0 H ARG A 7 20.827 32.641 21.174 1.00 0.00 H new ATOM 0 HA ARG A 7 21.375 33.664 23.743 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.432 31.612 22.602 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.357 32.149 24.268 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.927 33.871 21.800 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.687 33.296 22.896 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.866 35.335 23.499 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.141 35.628 23.392 1.00 0.00 H new ATOM 0 HE ARG A 7 18.266 33.757 25.397 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.680 36.949 24.960 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.996 37.134 26.688 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.830 34.027 27.567 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.538 35.559 28.093 1.00 0.00 H new ATOM 124 N CYS A 8 22.062 30.454 23.360 1.00 0.00 N ATOM 125 CA CYS A 8 22.785 29.319 23.929 1.00 0.00 C ATOM 126 C CYS A 8 24.252 29.667 24.226 1.00 0.00 C ATOM 127 O CYS A 8 24.752 29.347 25.301 1.00 0.00 O ATOM 128 CB CYS A 8 22.655 28.130 22.972 1.00 0.00 C ATOM 129 SG CYS A 8 23.399 26.578 23.534 1.00 0.00 S ATOM 0 H CYS A 8 21.716 30.277 22.417 1.00 0.00 H new ATOM 0 HA CYS A 8 22.346 29.053 24.891 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.596 27.955 22.782 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.108 28.404 22.019 1.00 0.00 H new ATOM 134 N GLU A 9 24.931 30.386 23.331 1.00 0.00 N ATOM 135 CA GLU A 9 26.278 30.909 23.592 1.00 0.00 C ATOM 136 C GLU A 9 26.314 31.866 24.800 1.00 0.00 C ATOM 137 O GLU A 9 27.176 31.692 25.666 1.00 0.00 O ATOM 138 CB GLU A 9 26.880 31.555 22.328 1.00 0.00 C ATOM 139 CG GLU A 9 27.404 30.492 21.343 1.00 0.00 C ATOM 140 CD GLU A 9 28.084 31.077 20.091 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.760 30.309 19.354 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.962 32.294 19.822 1.00 0.00 O1- ATOM 0 H GLU A 9 24.567 30.623 22.408 1.00 0.00 H new ATOM 0 HA GLU A 9 26.905 30.058 23.858 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.124 32.167 21.836 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.694 32.222 22.612 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.115 29.849 21.863 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.573 29.860 21.030 1.00 0.00 H new ATOM 149 N LEU A 10 25.369 32.806 24.922 1.00 0.00 N ATOM 150 CA LEU A 10 25.271 33.731 26.066 1.00 0.00 C ATOM 151 C LEU A 10 24.909 33.016 27.383 1.00 0.00 C ATOM 152 O LEU A 10 25.455 33.346 28.439 1.00 0.00 O ATOM 153 CB LEU A 10 24.228 34.825 25.753 1.00 0.00 C ATOM 154 CG LEU A 10 24.614 35.798 24.622 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.404 36.661 24.256 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.765 36.724 25.027 1.00 0.00 C ATOM 0 H LEU A 10 24.641 32.950 24.223 1.00 0.00 H new ATOM 0 HA LEU A 10 26.255 34.177 26.211 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.287 34.342 25.489 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.047 35.402 26.660 1.00 0.00 H new ATOM 0 HG LEU A 10 24.938 35.197 23.772 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.677 37.349 23.456 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.588 36.020 23.921 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.084 37.229 25.130 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.003 37.392 24.199 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.470 37.313 25.895 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.642 36.127 25.275 1.00 0.00 H new ATOM 168 N SER A 11 24.027 32.016 27.312 1.00 0.00 N ATOM 169 CA SER A 11 23.580 31.191 28.440 1.00 0.00 C ATOM 170 C SER A 11 24.711 30.302 28.975 1.00 0.00 C ATOM 171 O SER A 11 25.023 30.321 30.168 1.00 0.00 O ATOM 172 CB SER A 11 22.374 30.354 27.989 1.00 0.00 C ATOM 173 OG SER A 11 21.903 29.494 29.009 1.00 0.00 O ATOM 0 H SER A 11 23.586 31.747 26.432 1.00 0.00 H new ATOM 0 HA SER A 11 23.284 31.840 29.264 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.569 31.020 27.678 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.652 29.761 27.117 1.00 0.00 H new ATOM 0 HG SER A 11 21.135 28.983 28.678 1.00 0.00 H new ATOM 179 N CYS A 12 25.415 29.590 28.086 1.00 0.00 N ATOM 180 CA CYS A 12 26.586 28.799 28.461 1.00 0.00 C ATOM 181 C CYS A 12 27.771 29.673 28.905 1.00 0.00 C ATOM 182 O CYS A 12 28.541 29.238 29.762 1.00 0.00 O ATOM 183 CB CYS A 12 26.997 27.883 27.305 1.00 0.00 C ATOM 184 SG CYS A 12 25.739 26.692 26.759 1.00 0.00 S ATOM 0 H CYS A 12 25.188 29.548 27.093 1.00 0.00 H new ATOM 0 HA CYS A 12 26.303 28.191 29.320 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.276 28.505 26.454 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.889 27.331 27.602 1.00 0.00 H new ATOM 189 N ARG A 13 27.911 30.915 28.407 1.00 0.00 N ATOM 190 CA ARG A 13 28.948 31.863 28.867 1.00 0.00 C ATOM 191 C ARG A 13 28.832 32.160 30.364 1.00 0.00 C ATOM 192 O ARG A 13 29.863 32.239 31.026 1.00 0.00 O ATOM 193 CB ARG A 13 28.880 33.154 28.032 1.00 0.00 C ATOM 194 CG ARG A 13 29.954 34.206 28.347 1.00 0.00 C ATOM 195 CD ARG A 13 31.375 33.682 28.114 1.00 0.00 C ATOM 196 NE ARG A 13 32.043 33.253 29.357 1.00 0.00 N ATOM 197 CZ ARG A 13 33.346 33.098 29.497 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.160 33.106 28.479 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.868 32.940 30.674 1.00 0.00 N ATOM 0 H ARG A 13 27.310 31.292 27.674 1.00 0.00 H new ATOM 0 HA ARG A 13 29.923 31.398 28.719 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.956 32.888 26.978 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.899 33.608 28.176 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.789 35.087 27.726 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.853 34.524 29.385 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.337 32.842 27.420 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.970 34.462 27.639 1.00 0.00 H new ATOM 0 HE ARG A 13 31.455 33.062 30.168 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.795 33.235 27.535 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.162 32.983 28.626 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.270 32.935 31.500 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.876 32.821 30.773 1.00 0.00 H new ATOM 213 N SER A 14 27.617 32.208 30.914 1.00 0.00 N ATOM 214 CA SER A 14 27.365 32.335 32.359 1.00 0.00 C ATOM 215 C SER A 14 27.732 31.082 33.180 1.00 0.00 C ATOM 216 O SER A 14 27.850 31.164 34.403 1.00 0.00 O ATOM 217 CB SER A 14 25.890 32.653 32.599 1.00 0.00 C ATOM 218 OG SER A 14 25.460 33.772 31.839 1.00 0.00 O ATOM 0 H SER A 14 26.761 32.159 30.361 1.00 0.00 H new ATOM 0 HA SER A 14 28.014 33.141 32.700 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.285 31.784 32.341 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.729 32.850 33.659 1.00 0.00 H new ATOM 0 HG SER A 14 24.512 33.944 32.017 1.00 0.00 H new ATOM 224 N LEU A 15 27.920 29.924 32.532 1.00 0.00 N ATOM 225 CA LEU A 15 28.487 28.701 33.128 1.00 0.00 C ATOM 226 C LEU A 15 30.014 28.581 32.897 1.00 0.00 C ATOM 227 O LEU A 15 30.667 27.726 33.501 1.00 0.00 O ATOM 228 CB LEU A 15 27.767 27.458 32.560 1.00 0.00 C ATOM 229 CG LEU A 15 26.226 27.464 32.621 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.687 26.141 32.078 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.687 27.654 34.039 1.00 0.00 C ATOM 0 H LEU A 15 27.675 29.806 31.549 1.00 0.00 H new ATOM 0 HA LEU A 15 28.329 28.762 34.205 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.066 27.337 31.519 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.126 26.581 33.099 1.00 0.00 H new ATOM 0 HG LEU A 15 25.893 28.308 32.018 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.598 26.146 32.122 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.008 26.014 31.044 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.070 25.317 32.680 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.597 27.650 34.018 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.041 26.842 34.675 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.038 28.606 34.437 1.00 0.00 H new ATOM 243 N GLY A 16 30.574 29.409 32.005 1.00 0.00 N ATOM 244 CA GLY A 16 31.978 29.381 31.576 1.00 0.00 C ATOM 245 C GLY A 16 32.228 28.476 30.362 1.00 0.00 C ATOM 246 O GLY A 16 33.365 28.055 30.137 1.00 0.00 O ATOM 0 H GLY A 16 30.040 30.146 31.544 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.297 30.395 31.335 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.597 29.041 32.406 1.00 0.00 H new ATOM 250 N LEU A 17 31.169 28.141 29.615 1.00 0.00 N ATOM 251 CA LEU A 17 31.159 27.135 28.551 1.00 0.00 C ATOM 252 C LEU A 17 30.866 27.722 27.157 1.00 0.00 C ATOM 253 O LEU A 17 30.488 28.892 27.017 1.00 0.00 O ATOM 254 CB LEU A 17 30.161 26.012 28.909 1.00 0.00 C ATOM 255 CG LEU A 17 30.327 25.363 30.286 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.277 24.273 30.507 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.709 24.733 30.466 1.00 0.00 C ATOM 0 H LEU A 17 30.259 28.583 29.742 1.00 0.00 H new ATOM 0 HA LEU A 17 32.165 26.721 28.486 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.152 26.419 28.843 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.240 25.231 28.152 1.00 0.00 H new ATOM 0 HG LEU A 17 30.203 26.164 31.014 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.417 23.828 31.492 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.280 24.710 30.444 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.385 23.504 29.742 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.779 24.286 31.458 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.859 23.963 29.709 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.475 25.501 30.360 1.00 0.00 H new ATOM 269 N LEU A 18 31.007 26.889 26.122 1.00 0.00 N ATOM 270 CA LEU A 18 30.679 27.213 24.730 1.00 0.00 C ATOM 271 C LEU A 18 29.306 26.634 24.370 1.00 0.00 C ATOM 272 O LEU A 18 29.109 25.430 24.518 1.00 0.00 O ATOM 273 CB LEU A 18 31.759 26.670 23.778 1.00 0.00 C ATOM 274 CG LEU A 18 33.213 27.069 24.103 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.163 26.364 23.136 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.435 28.580 23.997 1.00 0.00 C ATOM 0 H LEU A 18 31.364 25.940 26.233 1.00 0.00 H new ATOM 0 HA LEU A 18 30.645 28.297 24.621 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.695 25.582 23.772 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.528 27.009 22.768 1.00 0.00 H new ATOM 0 HG LEU A 18 33.411 26.768 25.132 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.191 26.646 23.365 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.051 25.285 23.238 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.926 26.658 22.114 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.473 28.813 24.235 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.212 28.910 22.982 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.778 29.094 24.698 1.00 0.00 H new ATOM 288 N GLY A 19 28.369 27.460 23.905 1.00 0.00 N ATOM 289 CA GLY A 19 27.035 27.003 23.485 1.00 0.00 C ATOM 290 C GLY A 19 26.971 26.549 22.024 1.00 0.00 C ATOM 291 O GLY A 19 27.651 27.126 21.173 1.00 0.00 O ATOM 0 H GLY A 19 28.509 28.466 23.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.725 26.178 24.126 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.319 27.811 23.637 1.00 0.00 H new ATOM 295 N LYS A 20 26.166 25.517 21.735 1.00 0.00 N ATOM 296 CA LYS A 20 25.840 25.006 20.386 1.00 0.00 C ATOM 297 C LYS A 20 24.409 24.458 20.324 1.00 0.00 C ATOM 298 O LYS A 20 23.918 23.961 21.337 1.00 0.00 O ATOM 299 CB LYS A 20 26.814 23.871 19.985 1.00 0.00 C ATOM 300 CG LYS A 20 28.257 24.312 19.691 1.00 0.00 C ATOM 301 CD LYS A 20 29.207 24.167 20.888 1.00 0.00 C ATOM 302 CE LYS A 20 30.423 25.093 20.776 1.00 0.00 C ATOM 303 NZ LYS A 20 31.304 24.765 19.635 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.698 24.986 22.469 1.00 0.00 H new ATOM 0 HA LYS A 20 25.934 25.845 19.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.834 23.133 20.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.418 23.371 19.101 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.644 23.724 18.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.250 25.353 19.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.666 24.389 21.808 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.545 23.133 20.959 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.079 26.123 20.676 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.000 25.037 21.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.106 25.426 19.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.659 23.793 19.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.767 24.845 18.748 1.00 0.00 H new ATOM 317 N CYS A 21 23.740 24.518 19.166 1.00 0.00 N ATOM 318 CA CYS A 21 22.498 23.755 18.956 1.00 0.00 C ATOM 319 C CYS A 21 22.856 22.299 18.582 1.00 0.00 C ATOM 320 O CYS A 21 23.540 22.072 17.579 1.00 0.00 O ATOM 321 CB CYS A 21 21.614 24.410 17.899 1.00 0.00 C ATOM 322 SG CYS A 21 20.056 23.520 17.612 1.00 0.00 S ATOM 0 H CYS A 21 24.032 25.080 18.366 1.00 0.00 H new ATOM 0 HA CYS A 21 21.920 23.749 19.880 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.389 25.432 18.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.166 24.473 16.961 1.00 0.00 H new ATOM 327 N ILE A 22 22.432 21.322 19.396 1.00 0.00 N ATOM 328 CA ILE A 22 22.686 19.880 19.209 1.00 0.00 C ATOM 329 C ILE A 22 21.438 19.096 19.649 1.00 0.00 C ATOM 330 O ILE A 22 20.895 19.344 20.728 1.00 0.00 O ATOM 331 CB ILE A 22 23.958 19.435 19.986 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.227 20.165 19.468 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.146 17.906 19.897 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.550 19.796 20.156 1.00 0.00 C ATOM 0 H ILE A 22 21.883 21.517 20.233 1.00 0.00 H new ATOM 0 HA ILE A 22 22.877 19.671 18.156 1.00 0.00 H new ATOM 0 HB ILE A 22 23.816 19.710 21.031 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.327 19.963 18.402 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.073 21.239 19.576 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.041 17.617 20.447 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.278 17.407 20.328 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.251 17.613 18.853 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.364 20.368 19.711 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.484 20.027 21.219 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.742 18.731 20.027 1.00 0.00 H new ATOM 346 N GLY A 23 20.971 18.160 18.821 1.00 0.00 N ATOM 347 CA GLY A 23 19.773 17.355 19.089 1.00 0.00 C ATOM 348 C GLY A 23 18.500 18.196 19.248 1.00 0.00 C ATOM 349 O GLY A 23 17.698 17.920 20.140 1.00 0.00 O ATOM 0 H GLY A 23 21.419 17.935 17.933 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.631 16.645 18.275 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.931 16.772 19.996 1.00 0.00 H new ATOM 353 N GLU A 24 18.339 19.241 18.427 1.00 0.00 N ATOM 354 CA GLU A 24 17.293 20.279 18.526 1.00 0.00 C ATOM 355 C GLU A 24 17.235 21.063 19.860 1.00 0.00 C ATOM 356 O GLU A 24 16.237 21.722 20.160 1.00 0.00 O ATOM 357 CB GLU A 24 15.930 19.698 18.122 1.00 0.00 C ATOM 358 CG GLU A 24 15.965 18.738 16.922 1.00 0.00 C ATOM 359 CD GLU A 24 16.492 19.307 15.600 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.591 20.544 15.410 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.770 18.470 14.706 1.00 0.00 O1- ATOM 0 H GLU A 24 18.963 19.398 17.635 1.00 0.00 H new ATOM 0 HA GLU A 24 17.584 21.050 17.813 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.508 19.171 18.978 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.255 20.522 17.890 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.579 17.879 17.191 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.954 18.367 16.754 1.00 0.00 H new ATOM 368 N GLU A 25 18.294 21.016 20.672 1.00 0.00 N ATOM 369 CA GLU A 25 18.408 21.653 21.992 1.00 0.00 C ATOM 370 C GLU A 25 19.703 22.464 22.126 1.00 0.00 C ATOM 371 O GLU A 25 20.649 22.283 21.366 1.00 0.00 O ATOM 372 CB GLU A 25 18.371 20.568 23.084 1.00 0.00 C ATOM 373 CG GLU A 25 16.952 20.090 23.413 1.00 0.00 C ATOM 374 CD GLU A 25 16.077 21.180 24.043 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.608 22.168 24.618 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.833 21.041 23.981 1.00 0.00 O1- ATOM 0 H GLU A 25 19.140 20.507 20.416 1.00 0.00 H new ATOM 0 HA GLU A 25 17.570 22.340 22.106 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.969 19.716 22.761 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.835 20.958 23.990 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.475 19.733 22.500 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.011 19.241 24.095 1.00 0.00 H new ATOM 383 N CYS A 26 19.768 23.385 23.091 1.00 0.00 N ATOM 384 CA CYS A 26 21.036 24.006 23.462 1.00 0.00 C ATOM 385 C CYS A 26 21.903 22.979 24.209 1.00 0.00 C ATOM 386 O CYS A 26 21.439 22.348 25.164 1.00 0.00 O ATOM 387 CB CYS A 26 20.769 25.254 24.313 1.00 0.00 C ATOM 388 SG CYS A 26 22.228 26.006 25.092 1.00 0.00 S ATOM 0 H CYS A 26 18.963 23.713 23.624 1.00 0.00 H new ATOM 0 HA CYS A 26 21.578 24.323 22.571 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.289 26.004 23.684 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.057 24.992 25.096 1.00 0.00 H new ATOM 393 N LYS A 27 23.179 22.855 23.843 1.00 0.00 N ATOM 394 CA LYS A 27 24.186 22.072 24.567 1.00 0.00 C ATOM 395 C LYS A 27 25.415 22.935 24.833 1.00 0.00 C ATOM 396 O LYS A 27 25.952 23.553 23.908 1.00 0.00 O ATOM 397 CB LYS A 27 24.509 20.787 23.779 1.00 0.00 C ATOM 398 CG LYS A 27 25.274 19.780 24.658 1.00 0.00 C ATOM 399 CD LYS A 27 25.555 18.422 23.990 1.00 0.00 C ATOM 400 CE LYS A 27 24.318 17.683 23.453 1.00 0.00 C ATOM 401 NZ LYS A 27 23.333 17.347 24.507 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.554 23.309 23.010 1.00 0.00 H new ATOM 0 HA LYS A 27 23.801 21.761 25.538 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.585 20.334 23.420 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.105 21.035 22.900 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.223 20.226 24.955 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.703 19.609 25.571 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.250 18.579 23.165 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.057 17.778 24.712 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.834 18.301 22.697 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.638 16.766 22.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.524 16.851 24.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.780 16.733 25.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.002 18.221 24.964 1.00 0.00 H new ATOM 415 N CYS A 28 25.851 22.967 26.092 1.00 0.00 N ATOM 416 CA CYS A 28 27.133 23.569 26.457 1.00 0.00 C ATOM 417 C CYS A 28 28.253 22.519 26.377 1.00 0.00 C ATOM 418 O CYS A 28 28.046 21.372 26.774 1.00 0.00 O ATOM 419 CB CYS A 28 27.061 24.186 27.861 1.00 0.00 C ATOM 420 SG CYS A 28 25.648 25.277 28.216 1.00 0.00 S ATOM 0 H CYS A 28 25.332 22.581 26.880 1.00 0.00 H new ATOM 0 HA CYS A 28 27.358 24.368 25.750 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.052 23.373 28.587 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.977 24.753 28.029 1.00 0.00 H new ATOM 425 N VAL A 29 29.443 22.935 25.942 1.00 0.00 N ATOM 426 CA VAL A 29 30.663 22.116 25.913 1.00 0.00 C ATOM 427 C VAL A 29 31.850 22.901 26.468 1.00 0.00 C ATOM 428 O VAL A 29 31.862 24.134 26.427 1.00 0.00 O ATOM 429 CB VAL A 29 30.946 21.564 24.497 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.773 20.746 23.939 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.319 22.652 23.485 1.00 0.00 C ATOM 0 H VAL A 29 29.593 23.880 25.588 1.00 0.00 H new ATOM 0 HA VAL A 29 30.506 21.252 26.558 1.00 0.00 H new ATOM 0 HB VAL A 29 31.808 20.910 24.629 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.024 20.382 22.943 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.575 19.899 24.596 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.885 21.376 23.882 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.505 22.196 22.512 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.500 23.366 23.401 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.218 23.169 23.821 1.00 0.00 H new ATOM 441 N TYR A 30 32.857 22.192 26.983 1.00 0.00 N ATOM 442 CA TYR A 30 34.102 22.804 27.462 1.00 0.00 C ATOM 443 C TYR A 30 35.013 23.232 26.298 1.00 0.00 C ATOM 444 O TYR A 30 35.585 24.323 26.339 1.00 0.00 O ATOM 445 CB TYR A 30 34.815 21.833 28.416 1.00 0.00 C ATOM 446 CG TYR A 30 33.982 21.450 29.629 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.085 20.364 29.563 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.080 22.187 30.822 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.274 20.043 30.667 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.269 21.868 31.932 1.00 0.00 C ATOM 451 CZ TYR A 30 32.352 20.802 31.855 1.00 0.00 C ATOM 452 OH TYR A 30 31.546 20.491 32.907 1.00 0.00 O ATOM 0 H TYR A 30 32.834 21.177 27.080 1.00 0.00 H new ATOM 0 HA TYR A 30 33.857 23.715 28.008 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.081 20.929 27.869 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.746 22.287 28.754 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.020 19.775 28.660 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.782 23.005 30.890 1.00 0.00 H new ATOM 0 HE1 TYR A 30 31.588 19.211 30.605 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.352 22.443 32.843 1.00 0.00 H new ATOM 0 HH TYR A 30 31.723 21.107 33.648 1.00 0.00 H new ATOM 462 N ASN A 31 35.109 22.378 25.270 1.00 0.00 N ATOM 463 CA ASN A 31 35.787 22.537 23.971 1.00 0.00 C ATOM 464 C ASN A 31 35.036 21.770 22.865 1.00 0.00 C ATOM 465 O ASN A 31 34.460 20.689 23.136 1.00 0.00 O ATOM 466 CB ASN A 31 37.258 22.044 24.076 1.00 0.00 C ATOM 467 CG ASN A 31 38.328 23.106 24.295 1.00 0.00 C ATOM 468 OD1 ASN A 31 39.455 22.985 23.821 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.029 24.186 24.974 1.00 0.00 N ATOM 470 OXT ASN A 31 35.099 22.217 21.698 1.00 0.00 O1- ATOM 0 H ASN A 31 34.667 21.461 25.332 1.00 0.00 H new ATOM 0 HA ASN A 31 35.788 23.594 23.706 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.318 21.328 24.896 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.500 21.502 23.162 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.729 24.916 25.105 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.096 24.296 25.372 1.00 0.00 H new TER 477 ASN A 31