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+ 140:sc= 0.0255 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -83:sc= 1.29 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 ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.981 26.652 13.790 1.00 0.00 N ATOM 2 CA ALA A 1 13.810 27.811 14.692 1.00 0.00 C ATOM 3 C ALA A 1 15.113 28.148 15.423 1.00 0.00 C ATOM 4 O ALA A 1 15.853 27.232 15.785 1.00 0.00 O ATOM 5 CB ALA A 1 12.678 27.572 15.698 1.00 0.00 C ATOM 0 H1 ALA A 1 13.138 26.045 13.842 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.107 26.988 12.814 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.818 26.107 14.079 1.00 0.00 H new ATOM 0 HA ALA A 1 13.539 28.665 14.071 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.578 28.442 16.347 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.743 27.409 15.162 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.907 26.694 16.302 1.00 0.00 H new ATOM 13 N PHE A 2 15.388 29.436 15.673 1.00 0.00 N ATOM 14 CA PHE A 2 16.645 29.935 16.266 1.00 0.00 C ATOM 15 C PHE A 2 17.011 29.250 17.598 1.00 0.00 C ATOM 16 O PHE A 2 16.165 29.095 18.485 1.00 0.00 O ATOM 17 CB PHE A 2 16.572 31.456 16.476 1.00 0.00 C ATOM 18 CG PHE A 2 16.378 32.303 15.228 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.229 33.106 15.085 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.384 32.347 14.240 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.086 33.948 13.967 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.243 33.190 13.123 1.00 0.00 C ATOM 23 CZ PHE A 2 16.095 33.994 12.989 1.00 0.00 C ATOM 0 H PHE A 2 14.726 30.183 15.464 1.00 0.00 H new ATOM 0 HA PHE A 2 17.432 29.688 15.553 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.752 31.667 17.163 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.490 31.777 16.968 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.455 33.075 15.837 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.265 31.731 14.342 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.202 34.559 13.860 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.015 33.221 12.368 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.989 34.646 12.135 1.00 0.00 H new ATOM 33 N CYS A 3 18.281 28.867 17.752 1.00 0.00 N ATOM 34 CA CYS A 3 18.760 28.007 18.842 1.00 0.00 C ATOM 35 C CYS A 3 18.872 28.667 20.237 1.00 0.00 C ATOM 36 O CYS A 3 19.244 29.834 20.378 1.00 0.00 O ATOM 37 CB CYS A 3 20.092 27.389 18.403 1.00 0.00 C ATOM 38 SG CYS A 3 21.429 28.563 18.073 1.00 0.00 S ATOM 0 H CYS A 3 19.022 29.151 17.111 1.00 0.00 H new ATOM 0 HA CYS A 3 17.993 27.248 19.000 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.423 26.697 19.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.919 26.800 17.502 1.00 0.00 H new ATOM 43 N ASN A 4 18.613 27.871 21.281 1.00 0.00 N ATOM 44 CA ASN A 4 18.747 28.170 22.716 1.00 0.00 C ATOM 45 C ASN A 4 20.217 28.254 23.214 1.00 0.00 C ATOM 46 O ASN A 4 20.607 27.602 24.187 1.00 0.00 O ATOM 47 CB ASN A 4 17.917 27.108 23.471 1.00 0.00 C ATOM 48 CG ASN A 4 16.465 27.072 23.022 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.066 26.318 22.142 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.646 27.930 23.566 1.00 0.00 N ATOM 0 H ASN A 4 18.275 26.920 21.134 1.00 0.00 H new ATOM 0 HA ASN A 4 18.367 29.172 22.915 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.365 26.126 23.318 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.958 27.314 24.541 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.674 27.973 23.259 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.978 28.558 24.298 1.00 0.00 H new ATOM 57 N LEU A 5 21.060 29.036 22.530 1.00 0.00 N ATOM 58 CA LEU A 5 22.518 29.070 22.725 1.00 0.00 C ATOM 59 C LEU A 5 22.955 29.417 24.161 1.00 0.00 C ATOM 60 O LEU A 5 23.737 28.660 24.741 1.00 0.00 O ATOM 61 CB LEU A 5 23.130 30.000 21.656 1.00 0.00 C ATOM 62 CG LEU A 5 24.670 30.119 21.584 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.278 30.988 22.684 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.379 28.763 21.575 1.00 0.00 C ATOM 0 H LEU A 5 20.741 29.680 21.806 1.00 0.00 H new ATOM 0 HA LEU A 5 22.908 28.061 22.591 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.776 29.664 20.681 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.726 31.000 21.814 1.00 0.00 H new ATOM 0 HG LEU A 5 24.839 30.615 20.628 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.361 31.021 22.564 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.874 31.998 22.615 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.033 30.565 23.658 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.457 28.916 21.523 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.133 28.218 22.486 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.053 28.187 20.709 1.00 0.00 H new ATOM 76 N ARG A 6 22.449 30.501 24.774 1.00 0.00 N ATOM 77 CA ARG A 6 22.833 30.894 26.149 1.00 0.00 C ATOM 78 C ARG A 6 22.556 29.793 27.174 1.00 0.00 C ATOM 79 O ARG A 6 23.408 29.526 28.026 1.00 0.00 O ATOM 80 CB ARG A 6 22.134 32.193 26.576 1.00 0.00 C ATOM 81 CG ARG A 6 22.906 33.438 26.104 1.00 0.00 C ATOM 82 CD ARG A 6 22.547 34.670 26.942 1.00 0.00 C ATOM 83 NE ARG A 6 22.993 34.504 28.343 1.00 0.00 N ATOM 84 CZ ARG A 6 23.709 35.338 29.075 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.892 36.587 28.771 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.267 34.927 30.172 1.00 0.00 N ATOM 0 H ARG A 6 21.770 31.126 24.340 1.00 0.00 H new ATOM 0 HA ARG A 6 23.910 31.062 26.125 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.124 32.214 26.166 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.038 32.214 27.662 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.978 33.250 26.171 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.681 33.631 25.055 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.012 35.556 26.511 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.469 34.831 26.916 1.00 0.00 H new ATOM 0 HE ARG A 6 22.712 33.637 28.801 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.471 36.973 27.926 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.456 37.182 29.377 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.153 33.958 30.470 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.820 35.573 30.736 1.00 0.00 H new ATOM 100 N ARG A 7 21.393 29.136 27.084 1.00 0.00 N ATOM 101 CA ARG A 7 21.001 28.007 27.946 1.00 0.00 C ATOM 102 C ARG A 7 21.783 26.719 27.657 1.00 0.00 C ATOM 103 O ARG A 7 21.949 25.908 28.567 1.00 0.00 O ATOM 104 CB ARG A 7 19.478 27.798 27.823 1.00 0.00 C ATOM 105 CG ARG A 7 18.649 28.904 28.512 1.00 0.00 C ATOM 106 CD ARG A 7 18.785 28.953 30.040 1.00 0.00 C ATOM 107 NE ARG A 7 18.368 27.687 30.664 1.00 0.00 N ATOM 108 CZ ARG A 7 17.166 27.355 31.092 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.160 28.187 31.096 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.965 26.147 31.526 1.00 0.00 N ATOM 0 H ARG A 7 20.680 29.378 26.395 1.00 0.00 H new ATOM 0 HA ARG A 7 21.257 28.259 28.975 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.209 27.757 26.768 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.215 26.833 28.257 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.947 29.870 28.104 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.598 28.762 28.259 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.820 29.167 30.307 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.179 29.770 30.433 1.00 0.00 H new ATOM 0 HE ARG A 7 19.096 26.982 30.779 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.286 29.141 30.758 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.248 27.883 31.437 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.731 25.473 31.532 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.042 25.872 31.861 1.00 0.00 H new ATOM 124 N CYS A 8 22.304 26.541 26.445 1.00 0.00 N ATOM 125 CA CYS A 8 23.182 25.424 26.087 1.00 0.00 C ATOM 126 C CYS A 8 24.619 25.607 26.604 1.00 0.00 C ATOM 127 O CYS A 8 25.148 24.710 27.257 1.00 0.00 O ATOM 128 CB CYS A 8 23.167 25.273 24.568 1.00 0.00 C ATOM 129 SG CYS A 8 24.362 24.084 23.902 1.00 0.00 S ATOM 0 H CYS A 8 22.126 27.179 25.669 1.00 0.00 H new ATOM 0 HA CYS A 8 22.806 24.520 26.566 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.166 24.971 24.258 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.359 26.248 24.120 1.00 0.00 H new ATOM 134 N GLU A 9 25.244 26.770 26.375 1.00 0.00 N ATOM 135 CA GLU A 9 26.631 27.046 26.796 1.00 0.00 C ATOM 136 C GLU A 9 26.843 26.792 28.300 1.00 0.00 C ATOM 137 O GLU A 9 27.844 26.178 28.683 1.00 0.00 O ATOM 138 CB GLU A 9 27.008 28.499 26.436 1.00 0.00 C ATOM 139 CG GLU A 9 27.604 28.665 25.030 1.00 0.00 C ATOM 140 CD GLU A 9 29.126 28.435 25.006 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.597 27.419 25.571 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.855 29.279 24.422 1.00 0.00 O1- ATOM 0 H GLU A 9 24.803 27.552 25.891 1.00 0.00 H new ATOM 0 HA GLU A 9 27.284 26.357 26.260 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.119 29.124 26.518 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.726 28.868 27.169 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.123 27.963 24.349 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.385 29.667 24.662 1.00 0.00 H new ATOM 149 N LEU A 10 25.874 27.174 29.143 1.00 0.00 N ATOM 150 CA LEU A 10 25.945 26.964 30.596 1.00 0.00 C ATOM 151 C LEU A 10 25.794 25.488 30.990 1.00 0.00 C ATOM 152 O LEU A 10 26.279 25.069 32.038 1.00 0.00 O ATOM 153 CB LEU A 10 24.957 27.915 31.300 1.00 0.00 C ATOM 154 CG LEU A 10 23.492 27.466 31.430 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.243 26.620 32.680 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.578 28.689 31.535 1.00 0.00 C ATOM 0 H LEU A 10 25.018 27.637 28.837 1.00 0.00 H new ATOM 0 HA LEU A 10 26.945 27.220 30.945 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.337 28.109 32.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.969 28.865 30.765 1.00 0.00 H new ATOM 0 HG LEU A 10 23.279 26.870 30.543 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.193 26.331 32.721 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.864 25.725 32.643 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.494 27.200 33.568 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.542 28.362 31.627 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.853 29.274 32.412 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.687 29.303 30.641 1.00 0.00 H new ATOM 168 N SER A 11 25.153 24.673 30.150 1.00 0.00 N ATOM 169 CA SER A 11 25.113 23.215 30.331 1.00 0.00 C ATOM 170 C SER A 11 26.477 22.579 30.057 1.00 0.00 C ATOM 171 O SER A 11 27.013 21.855 30.902 1.00 0.00 O ATOM 172 CB SER A 11 24.014 22.576 29.471 1.00 0.00 C ATOM 173 OG SER A 11 23.900 21.192 29.752 1.00 0.00 O ATOM 0 H SER A 11 24.648 25.001 29.327 1.00 0.00 H new ATOM 0 HA SER A 11 24.867 23.021 31.375 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.062 23.071 29.662 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.242 22.720 28.415 1.00 0.00 H new ATOM 0 HG SER A 11 23.194 20.802 29.196 1.00 0.00 H new ATOM 179 N CYS A 12 27.097 22.928 28.928 1.00 0.00 N ATOM 180 CA CYS A 12 28.389 22.388 28.495 1.00 0.00 C ATOM 181 C CYS A 12 29.534 22.761 29.452 1.00 0.00 C ATOM 182 O CYS A 12 30.445 21.961 29.693 1.00 0.00 O ATOM 183 CB CYS A 12 28.655 22.885 27.068 1.00 0.00 C ATOM 184 SG CYS A 12 27.276 22.634 25.919 1.00 0.00 S ATOM 0 H CYS A 12 26.708 23.608 28.275 1.00 0.00 H new ATOM 0 HA CYS A 12 28.347 21.299 28.510 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.892 23.948 27.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.535 22.375 26.677 1.00 0.00 H new ATOM 189 N ARG A 13 29.421 23.935 30.090 1.00 0.00 N ATOM 190 CA ARG A 13 30.310 24.434 31.143 1.00 0.00 C ATOM 191 C ARG A 13 30.469 23.438 32.303 1.00 0.00 C ATOM 192 O ARG A 13 31.558 23.347 32.868 1.00 0.00 O ATOM 193 CB ARG A 13 29.705 25.766 31.614 1.00 0.00 C ATOM 194 CG ARG A 13 30.629 26.608 32.500 1.00 0.00 C ATOM 195 CD ARG A 13 29.857 27.750 33.175 1.00 0.00 C ATOM 196 NE ARG A 13 28.836 27.242 34.110 1.00 0.00 N ATOM 197 CZ ARG A 13 28.080 27.945 34.932 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.109 29.241 35.011 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.243 27.336 35.710 1.00 0.00 N ATOM 0 H ARG A 13 28.671 24.592 29.874 1.00 0.00 H new ATOM 0 HA ARG A 13 31.320 24.571 30.757 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.428 26.354 30.739 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.786 25.559 32.163 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.086 25.974 33.260 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.440 27.019 31.898 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.554 28.393 33.712 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.378 28.365 32.413 1.00 0.00 H new ATOM 0 HE ARG A 13 28.698 26.231 34.123 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.743 29.774 34.416 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.498 29.726 35.668 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.171 26.319 35.685 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.656 27.873 36.348 1.00 0.00 H new ATOM 213 N SER A 14 29.431 22.649 32.607 1.00 0.00 N ATOM 214 CA SER A 14 29.485 21.612 33.654 1.00 0.00 C ATOM 215 C SER A 14 30.354 20.405 33.265 1.00 0.00 C ATOM 216 O SER A 14 31.000 19.805 34.124 1.00 0.00 O ATOM 217 CB SER A 14 28.074 21.135 34.024 1.00 0.00 C ATOM 218 OG SER A 14 27.513 20.295 33.030 1.00 0.00 O ATOM 0 H SER A 14 28.528 22.709 32.136 1.00 0.00 H new ATOM 0 HA SER A 14 29.953 22.082 34.519 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.111 20.598 34.972 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.428 22.000 34.173 1.00 0.00 H new ATOM 0 HG SER A 14 27.123 20.845 32.319 1.00 0.00 H new ATOM 224 N LEU A 15 30.406 20.054 31.974 1.00 0.00 N ATOM 225 CA LEU A 15 31.234 18.958 31.450 1.00 0.00 C ATOM 226 C LEU A 15 32.715 19.366 31.354 1.00 0.00 C ATOM 227 O LEU A 15 33.603 18.510 31.413 1.00 0.00 O ATOM 228 CB LEU A 15 30.743 18.535 30.050 1.00 0.00 C ATOM 229 CG LEU A 15 29.231 18.380 29.821 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.969 17.904 28.393 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.595 17.381 30.786 1.00 0.00 C ATOM 0 H LEU A 15 29.866 20.530 31.252 1.00 0.00 H new ATOM 0 HA LEU A 15 31.143 18.123 32.145 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.114 19.267 29.333 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.215 17.583 29.806 1.00 0.00 H new ATOM 0 HG LEU A 15 28.783 19.358 29.995 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.896 17.796 28.237 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.367 18.633 27.688 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.457 16.942 28.235 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.527 17.308 30.582 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.057 16.403 30.654 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.747 17.718 31.811 1.00 0.00 H new ATOM 243 N GLY A 16 32.965 20.672 31.200 1.00 0.00 N ATOM 244 CA GLY A 16 34.282 21.271 30.972 1.00 0.00 C ATOM 245 C GLY A 16 34.590 21.593 29.508 1.00 0.00 C ATOM 246 O GLY A 16 35.762 21.655 29.138 1.00 0.00 O ATOM 0 H GLY A 16 32.221 21.369 31.233 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.355 22.189 31.555 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.046 20.591 31.350 1.00 0.00 H new ATOM 250 N LEU A 17 33.560 21.788 28.676 1.00 0.00 N ATOM 251 CA LEU A 17 33.677 22.065 27.237 1.00 0.00 C ATOM 252 C LEU A 17 32.652 23.101 26.747 1.00 0.00 C ATOM 253 O LEU A 17 31.720 23.468 27.464 1.00 0.00 O ATOM 254 CB LEU A 17 33.633 20.762 26.408 1.00 0.00 C ATOM 255 CG LEU A 17 32.648 19.679 26.893 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.883 19.039 25.746 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.404 18.548 27.586 1.00 0.00 C ATOM 0 H LEU A 17 32.591 21.757 28.994 1.00 0.00 H new ATOM 0 HA LEU A 17 34.656 22.518 27.081 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.380 21.019 25.379 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.634 20.332 26.392 1.00 0.00 H new ATOM 0 HG LEU A 17 31.956 20.183 27.568 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.203 18.283 26.139 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.311 19.803 25.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.586 18.571 25.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.696 17.791 27.923 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.109 18.100 26.886 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.947 18.945 28.444 1.00 0.00 H new ATOM 269 N LEU A 18 32.844 23.613 25.531 1.00 0.00 N ATOM 270 CA LEU A 18 31.986 24.648 24.939 1.00 0.00 C ATOM 271 C LEU A 18 30.723 24.071 24.304 1.00 0.00 C ATOM 272 O LEU A 18 30.711 22.954 23.789 1.00 0.00 O ATOM 273 CB LEU A 18 32.765 25.464 23.895 1.00 0.00 C ATOM 274 CG LEU A 18 33.796 26.399 24.539 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.853 26.820 23.518 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.150 27.668 25.088 1.00 0.00 C ATOM 0 H LEU A 18 33.607 23.320 24.920 1.00 0.00 H new ATOM 0 HA LEU A 18 31.675 25.299 25.756 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.272 24.784 23.210 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.066 26.052 23.301 1.00 0.00 H new ATOM 0 HG LEU A 18 34.250 25.840 25.357 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.575 27.483 23.994 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.366 25.936 23.140 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.372 27.342 22.691 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.916 28.302 25.535 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.661 28.207 24.277 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.412 27.402 25.844 1.00 0.00 H new ATOM 288 N GLY A 19 29.673 24.885 24.301 1.00 0.00 N ATOM 289 CA GLY A 19 28.447 24.649 23.544 1.00 0.00 C ATOM 290 C GLY A 19 28.501 25.386 22.208 1.00 0.00 C ATOM 291 O GLY A 19 28.778 26.586 22.181 1.00 0.00 O ATOM 0 H GLY A 19 29.650 25.751 24.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.317 23.580 23.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.585 24.987 24.119 1.00 0.00 H new ATOM 295 N LYS A 20 28.255 24.689 21.093 1.00 0.00 N ATOM 296 CA LYS A 20 28.273 25.269 19.737 1.00 0.00 C ATOM 297 C LYS A 20 26.948 25.015 19.021 1.00 0.00 C ATOM 298 O LYS A 20 26.541 23.861 18.878 1.00 0.00 O ATOM 299 CB LYS A 20 29.480 24.734 18.942 1.00 0.00 C ATOM 300 CG LYS A 20 30.811 25.272 19.499 1.00 0.00 C ATOM 301 CD LYS A 20 32.014 24.814 18.663 1.00 0.00 C ATOM 302 CE LYS A 20 33.301 25.481 19.165 1.00 0.00 C ATOM 303 NZ LYS A 20 34.490 24.966 18.451 1.00 0.00 N1+ ATOM 0 H LYS A 20 28.035 23.693 21.103 1.00 0.00 H new ATOM 0 HA LYS A 20 28.388 26.350 19.815 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.485 23.645 18.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.382 25.019 17.895 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.780 26.361 19.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.936 24.935 20.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.113 23.730 18.720 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.852 25.064 17.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.231 26.560 19.027 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.412 25.303 20.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 35.344 25.437 18.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.569 23.940 18.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.394 25.158 17.433 1.00 0.00 H new ATOM 317 N CYS A 21 26.281 26.081 18.579 1.00 0.00 N ATOM 318 CA CYS A 21 25.034 26.016 17.807 1.00 0.00 C ATOM 319 C CYS A 21 25.312 25.839 16.311 1.00 0.00 C ATOM 320 O CYS A 21 25.786 26.765 15.651 1.00 0.00 O ATOM 321 CB CYS A 21 24.170 27.249 18.102 1.00 0.00 C ATOM 322 SG CYS A 21 22.739 27.436 17.009 1.00 0.00 S ATOM 0 H CYS A 21 26.597 27.036 18.750 1.00 0.00 H new ATOM 0 HA CYS A 21 24.472 25.135 18.118 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.820 27.195 19.133 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.792 28.141 18.023 1.00 0.00 H new ATOM 327 N ILE A 22 25.013 24.654 15.774 1.00 0.00 N ATOM 328 CA ILE A 22 25.257 24.280 14.374 1.00 0.00 C ATOM 329 C ILE A 22 24.063 23.457 13.865 1.00 0.00 C ATOM 330 O ILE A 22 23.737 22.405 14.426 1.00 0.00 O ATOM 331 CB ILE A 22 26.605 23.532 14.217 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.792 24.335 14.807 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.839 23.222 12.728 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.170 23.680 14.635 1.00 0.00 C ATOM 0 H ILE A 22 24.582 23.904 16.315 1.00 0.00 H new ATOM 0 HA ILE A 22 25.343 25.178 13.762 1.00 0.00 H new ATOM 0 HB ILE A 22 26.549 22.602 14.782 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.814 25.319 14.339 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.612 24.492 15.870 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.786 22.696 12.610 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.028 22.597 12.355 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.869 24.154 12.163 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.934 24.318 15.080 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.175 22.708 15.129 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.380 23.548 13.574 1.00 0.00 H new ATOM 346 N GLY A 23 23.400 23.921 12.805 1.00 0.00 N ATOM 347 CA GLY A 23 22.145 23.334 12.322 1.00 0.00 C ATOM 348 C GLY A 23 20.909 23.802 13.104 1.00 0.00 C ATOM 349 O GLY A 23 19.958 23.034 13.272 1.00 0.00 O ATOM 0 H GLY A 23 23.718 24.718 12.253 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.016 23.587 11.270 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.214 22.248 12.383 1.00 0.00 H new ATOM 353 N GLU A 24 20.937 25.039 13.618 1.00 0.00 N ATOM 354 CA GLU A 24 19.899 25.654 14.461 1.00 0.00 C ATOM 355 C GLU A 24 19.645 24.853 15.754 1.00 0.00 C ATOM 356 O GLU A 24 18.521 24.755 16.247 1.00 0.00 O ATOM 357 CB GLU A 24 18.624 25.973 13.649 1.00 0.00 C ATOM 358 CG GLU A 24 18.813 26.993 12.517 1.00 0.00 C ATOM 359 CD GLU A 24 19.708 26.494 11.374 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.311 25.552 10.645 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.823 27.046 11.180 1.00 0.00 O1- ATOM 0 H GLU A 24 21.721 25.669 13.450 1.00 0.00 H new ATOM 0 HA GLU A 24 20.275 26.618 14.804 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.242 25.046 13.222 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.861 26.348 14.331 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.836 27.257 12.112 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.243 27.905 12.931 1.00 0.00 H new ATOM 368 N GLU A 25 20.698 24.246 16.302 1.00 0.00 N ATOM 369 CA GLU A 25 20.682 23.464 17.541 1.00 0.00 C ATOM 370 C GLU A 25 22.084 23.419 18.161 1.00 0.00 C ATOM 371 O GLU A 25 23.082 23.248 17.454 1.00 0.00 O ATOM 372 CB GLU A 25 20.189 22.043 17.244 1.00 0.00 C ATOM 373 CG GLU A 25 20.123 21.164 18.497 1.00 0.00 C ATOM 374 CD GLU A 25 19.665 19.756 18.127 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.569 19.332 18.562 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.387 19.063 17.372 1.00 0.00 O1- ATOM 0 H GLU A 25 21.625 24.287 15.878 1.00 0.00 H new ATOM 0 HA GLU A 25 20.006 23.937 18.253 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.200 22.094 16.789 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.852 21.578 16.514 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.102 21.123 18.974 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.435 21.600 19.221 1.00 0.00 H new ATOM 383 N CYS A 26 22.166 23.557 19.481 1.00 0.00 N ATOM 384 CA CYS A 26 23.414 23.569 20.231 1.00 0.00 C ATOM 385 C CYS A 26 23.775 22.220 20.876 1.00 0.00 C ATOM 386 O CYS A 26 22.937 21.525 21.464 1.00 0.00 O ATOM 387 CB CYS A 26 23.364 24.745 21.202 1.00 0.00 C ATOM 388 SG CYS A 26 24.866 25.001 22.170 1.00 0.00 S ATOM 0 H CYS A 26 21.343 23.666 20.073 1.00 0.00 H new ATOM 0 HA CYS A 26 24.247 23.715 19.544 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.154 25.654 20.638 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.530 24.596 21.887 1.00 0.00 H new ATOM 393 N LYS A 27 25.064 21.875 20.764 1.00 0.00 N ATOM 394 CA LYS A 27 25.687 20.618 21.194 1.00 0.00 C ATOM 395 C LYS A 27 27.025 20.924 21.877 1.00 0.00 C ATOM 396 O LYS A 27 27.760 21.800 21.420 1.00 0.00 O ATOM 397 CB LYS A 27 25.847 19.747 19.933 1.00 0.00 C ATOM 398 CG LYS A 27 26.358 18.322 20.178 1.00 0.00 C ATOM 399 CD LYS A 27 26.666 17.583 18.863 1.00 0.00 C ATOM 400 CE LYS A 27 25.419 17.368 17.991 1.00 0.00 C ATOM 401 NZ LYS A 27 25.769 16.799 16.667 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.743 22.509 20.343 1.00 0.00 H new ATOM 0 HA LYS A 27 25.082 20.080 21.924 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.883 19.687 19.429 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.533 20.248 19.250 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.258 18.361 20.791 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.612 17.762 20.742 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.405 18.151 18.298 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.114 16.616 19.092 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.727 16.699 18.503 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.902 18.318 17.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.903 16.667 16.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.410 17.449 16.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.240 15.881 16.797 1.00 0.00 H new ATOM 415 N CYS A 28 27.336 20.231 22.972 1.00 0.00 N ATOM 416 CA CYS A 28 28.598 20.399 23.695 1.00 0.00 C ATOM 417 C CYS A 28 29.731 19.600 23.031 1.00 0.00 C ATOM 418 O CYS A 28 29.573 18.391 22.828 1.00 0.00 O ATOM 419 CB CYS A 28 28.435 19.996 25.167 1.00 0.00 C ATOM 420 SG CYS A 28 26.968 20.636 26.007 1.00 0.00 S ATOM 0 H CYS A 28 26.717 19.534 23.385 1.00 0.00 H new ATOM 0 HA CYS A 28 28.870 21.454 23.656 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.417 18.908 25.225 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.317 20.329 25.714 1.00 0.00 H new ATOM 425 N VAL A 29 30.865 20.253 22.745 1.00 0.00 N ATOM 426 CA VAL A 29 32.044 19.683 22.056 1.00 0.00 C ATOM 427 C VAL A 29 33.382 20.245 22.581 1.00 0.00 C ATOM 428 O VAL A 29 33.490 21.433 22.900 1.00 0.00 O ATOM 429 CB VAL A 29 31.949 19.894 20.527 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.853 19.026 19.896 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.681 21.351 20.126 1.00 0.00 C ATOM 0 H VAL A 29 30.998 21.233 22.995 1.00 0.00 H new ATOM 0 HA VAL A 29 32.033 18.616 22.276 1.00 0.00 H new ATOM 0 HB VAL A 29 32.930 19.601 20.152 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.820 19.205 18.821 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.070 17.974 20.082 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.889 19.281 20.336 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.627 21.425 19.040 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.737 21.680 20.560 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.489 21.984 20.493 1.00 0.00 H new ATOM 441 N TYR A 30 34.407 19.381 22.642 1.00 0.00 N ATOM 442 CA TYR A 30 35.790 19.641 23.098 1.00 0.00 C ATOM 443 C TYR A 30 36.571 20.678 22.279 1.00 0.00 C ATOM 444 O TYR A 30 36.133 21.084 21.177 1.00 0.00 O ATOM 445 CB TYR A 30 36.571 18.313 23.118 1.00 0.00 C ATOM 446 CG TYR A 30 36.065 17.306 24.128 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.096 16.355 23.761 1.00 0.00 C ATOM 448 CD2 TYR A 30 36.576 17.323 25.438 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.600 15.453 24.717 1.00 0.00 C ATOM 450 CE2 TYR A 30 36.097 16.406 26.390 1.00 0.00 C ATOM 451 CZ TYR A 30 35.081 15.489 26.041 1.00 0.00 C ATOM 452 OH TYR A 30 34.564 14.659 26.983 1.00 0.00 O ATOM 453 OXT TYR A 30 37.673 21.077 22.718 1.00 0.00 O1- ATOM 0 H TYR A 30 34.287 18.410 22.354 1.00 0.00 H new ATOM 0 HA TYR A 30 35.693 20.076 24.093 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.529 17.866 22.125 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.619 18.525 23.328 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.733 16.318 22.744 1.00 0.00 H new ATOM 0 HD2 TYR A 30 37.336 18.040 25.713 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.848 14.730 24.436 1.00 0.00 H new ATOM 0 HE2 TYR A 30 36.506 16.403 27.389 1.00 0.00 H new ATOM 0 HH TYR A 30 35.012 14.817 27.840 1.00 0.00 H new TER 463 TYR A 30