USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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= -0.4 K(o=-0.4,f=-0.94) 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 HIS : no HD1:sc= -0.219 K(o=-0.22,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.788 11.540 22.502 1.00 0.00 N ATOM 2 CA ALA A 1 12.145 11.971 21.141 1.00 0.00 C ATOM 3 C ALA A 1 13.631 11.739 20.860 1.00 0.00 C ATOM 4 O ALA A 1 14.477 12.125 21.667 1.00 0.00 O ATOM 5 CB ALA A 1 11.774 13.441 20.929 1.00 0.00 C ATOM 0 H1 ALA A 1 10.775 11.709 22.665 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.992 10.526 22.610 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.345 12.080 23.195 1.00 0.00 H new ATOM 0 HA ALA A 1 11.575 11.367 20.435 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.045 13.742 19.917 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.701 13.569 21.071 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.311 14.059 21.648 1.00 0.00 H new ATOM 13 N PHE A 2 13.956 11.106 19.728 1.00 0.00 N ATOM 14 CA PHE A 2 15.336 10.963 19.233 1.00 0.00 C ATOM 15 C PHE A 2 15.831 12.255 18.564 1.00 0.00 C ATOM 16 O PHE A 2 15.017 13.041 18.071 1.00 0.00 O ATOM 17 CB PHE A 2 15.428 9.793 18.233 1.00 0.00 C ATOM 18 CG PHE A 2 14.737 8.501 18.641 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.932 7.941 19.918 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.883 7.849 17.733 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.240 6.775 20.293 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.201 6.676 18.110 1.00 0.00 C ATOM 23 CZ PHE A 2 13.369 6.140 19.393 1.00 0.00 C ATOM 0 H PHE A 2 13.262 10.672 19.120 1.00 0.00 H new ATOM 0 HA PHE A 2 15.974 10.757 20.093 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.006 10.121 17.283 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.482 9.576 18.056 1.00 0.00 H new ATOM 0 HD1 PHE A 2 15.615 8.408 20.612 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.749 8.251 16.740 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.380 6.364 21.282 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.545 6.187 17.406 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.835 5.249 19.687 1.00 0.00 H new ATOM 33 N CYS A 3 17.150 12.452 18.479 1.00 0.00 N ATOM 34 CA CYS A 3 17.749 13.600 17.783 1.00 0.00 C ATOM 35 C CYS A 3 17.379 13.626 16.280 1.00 0.00 C ATOM 36 O CYS A 3 17.541 12.613 15.592 1.00 0.00 O ATOM 37 CB CYS A 3 19.274 13.547 17.986 1.00 0.00 C ATOM 38 SG CYS A 3 20.199 14.929 17.266 1.00 0.00 S ATOM 0 H CYS A 3 17.836 11.820 18.891 1.00 0.00 H new ATOM 0 HA CYS A 3 17.351 14.523 18.205 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.481 13.511 19.056 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.649 12.618 17.557 1.00 0.00 H new ATOM 43 N ASN A 4 16.903 14.761 15.746 1.00 0.00 N ATOM 44 CA ASN A 4 16.738 14.959 14.295 1.00 0.00 C ATOM 45 C ASN A 4 17.973 15.647 13.693 1.00 0.00 C ATOM 46 O ASN A 4 18.705 16.339 14.396 1.00 0.00 O ATOM 47 CB ASN A 4 15.457 15.755 13.981 1.00 0.00 C ATOM 48 CG ASN A 4 14.572 14.976 13.041 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.832 14.897 11.847 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.539 14.354 13.542 1.00 0.00 N ATOM 0 H ASN A 4 16.622 15.567 16.305 1.00 0.00 H new ATOM 0 HA ASN A 4 16.638 13.976 13.834 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.919 15.969 14.904 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.718 16.714 13.534 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.938 13.794 12.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.333 14.428 14.538 1.00 0.00 H new ATOM 57 N LEU A 5 18.171 15.520 12.380 1.00 0.00 N ATOM 58 CA LEU A 5 19.255 16.141 11.640 1.00 0.00 C ATOM 59 C LEU A 5 18.662 16.903 10.451 1.00 0.00 C ATOM 60 O LEU A 5 18.642 18.132 10.452 1.00 0.00 O ATOM 61 CB LEU A 5 20.255 15.059 11.190 1.00 0.00 C ATOM 62 CG LEU A 5 21.275 14.506 12.209 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.990 15.590 13.018 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.685 13.475 13.171 1.00 0.00 C ATOM 0 H LEU A 5 17.556 14.961 11.788 1.00 0.00 H new ATOM 0 HA LEU A 5 19.798 16.849 12.266 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.678 14.215 10.813 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.818 15.462 10.348 1.00 0.00 H new ATOM 0 HG LEU A 5 22.010 14.008 11.577 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.690 15.124 13.712 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.534 16.249 12.342 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.256 16.170 13.578 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.460 13.132 13.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.873 13.930 13.739 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.300 12.627 12.604 1.00 0.00 H new ATOM 76 N ARG A 6 18.069 16.192 9.483 1.00 0.00 N ATOM 77 CA ARG A 6 17.480 16.781 8.270 1.00 0.00 C ATOM 78 C ARG A 6 16.314 17.721 8.577 1.00 0.00 C ATOM 79 O ARG A 6 16.223 18.770 7.932 1.00 0.00 O ATOM 80 CB ARG A 6 17.063 15.679 7.280 1.00 0.00 C ATOM 81 CG ARG A 6 18.282 14.995 6.636 1.00 0.00 C ATOM 82 CD ARG A 6 17.888 14.057 5.488 1.00 0.00 C ATOM 83 NE ARG A 6 17.230 12.823 5.957 1.00 0.00 N ATOM 84 CZ ARG A 6 16.453 12.038 5.233 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.106 12.290 4.006 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.009 10.914 5.697 1.00 0.00 N ATOM 0 H ARG A 6 17.983 15.176 9.520 1.00 0.00 H new ATOM 0 HA ARG A 6 18.253 17.393 7.804 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.461 14.934 7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.435 16.110 6.501 1.00 0.00 H new ATOM 0 HG2 ARG A 6 18.966 15.756 6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.821 14.429 7.396 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.219 14.584 4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.779 13.794 4.918 1.00 0.00 H new ATOM 0 HE ARG A 6 17.389 12.552 6.927 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.438 13.138 3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.502 11.640 3.503 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.258 10.618 6.641 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.410 10.325 5.119 1.00 0.00 H new ATOM 100 N ARG A 7 15.467 17.405 9.572 1.00 0.00 N ATOM 101 CA ARG A 7 14.430 18.326 10.075 1.00 0.00 C ATOM 102 C ARG A 7 14.995 19.360 11.059 1.00 0.00 C ATOM 103 O ARG A 7 14.537 20.499 11.052 1.00 0.00 O ATOM 104 CB ARG A 7 13.288 17.543 10.740 1.00 0.00 C ATOM 105 CG ARG A 7 12.616 16.433 9.901 1.00 0.00 C ATOM 106 CD ARG A 7 11.870 16.901 8.639 1.00 0.00 C ATOM 107 NE ARG A 7 10.947 15.843 8.166 1.00 0.00 N ATOM 108 CZ ARG A 7 10.878 15.232 6.997 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.528 15.602 5.933 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 10.121 14.193 6.840 1.00 0.00 N ATOM 0 H ARG A 7 15.481 16.504 10.051 1.00 0.00 H new ATOM 0 HA ARG A 7 14.044 18.868 9.212 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.675 17.090 11.653 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.518 18.255 11.038 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.382 15.717 9.602 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.911 15.899 10.539 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.311 17.811 8.855 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.586 17.146 7.855 1.00 0.00 H new ATOM 0 HE ARG A 7 10.256 15.538 8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.142 16.416 5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.424 15.079 5.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.571 13.840 7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.075 13.728 5.933 1.00 0.00 H new ATOM 124 N CYS A 8 16.012 19.005 11.856 1.00 0.00 N ATOM 125 CA CYS A 8 16.665 19.952 12.780 1.00 0.00 C ATOM 126 C CYS A 8 17.319 21.140 12.038 1.00 0.00 C ATOM 127 O CYS A 8 17.169 22.298 12.434 1.00 0.00 O ATOM 128 CB CYS A 8 17.708 19.227 13.643 1.00 0.00 C ATOM 129 SG CYS A 8 18.728 20.351 14.640 1.00 0.00 S ATOM 0 H CYS A 8 16.405 18.064 11.882 1.00 0.00 H new ATOM 0 HA CYS A 8 15.885 20.360 13.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.198 18.528 14.305 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.357 18.637 12.996 1.00 0.00 H new ATOM 134 N GLU A 9 18.000 20.883 10.910 1.00 0.00 N ATOM 135 CA GLU A 9 18.674 21.926 10.121 1.00 0.00 C ATOM 136 C GLU A 9 17.736 23.049 9.646 1.00 0.00 C ATOM 137 O GLU A 9 18.208 24.159 9.423 1.00 0.00 O ATOM 138 CB GLU A 9 19.412 21.319 8.913 1.00 0.00 C ATOM 139 CG GLU A 9 20.712 20.580 9.278 1.00 0.00 C ATOM 140 CD GLU A 9 21.813 20.775 8.223 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.203 19.797 7.534 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.295 21.911 8.032 1.00 0.00 O1- ATOM 0 H GLU A 9 18.099 19.946 10.519 1.00 0.00 H new ATOM 0 HA GLU A 9 19.393 22.382 10.801 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.743 20.626 8.403 1.00 0.00 H new ATOM 0 HB3 GLU A 9 19.645 22.115 8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.071 20.937 10.244 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.503 19.516 9.389 1.00 0.00 H new ATOM 149 N LEU A 10 16.422 22.817 9.557 1.00 0.00 N ATOM 150 CA LEU A 10 15.426 23.851 9.210 1.00 0.00 C ATOM 151 C LEU A 10 15.333 24.985 10.243 1.00 0.00 C ATOM 152 O LEU A 10 14.936 26.102 9.908 1.00 0.00 O ATOM 153 CB LEU A 10 14.040 23.205 9.041 1.00 0.00 C ATOM 154 CG LEU A 10 13.983 22.085 7.994 1.00 0.00 C ATOM 155 CD1 LEU A 10 12.582 21.479 7.979 1.00 0.00 C ATOM 156 CD2 LEU A 10 14.314 22.613 6.596 1.00 0.00 C ATOM 0 H LEU A 10 16.010 21.899 9.724 1.00 0.00 H new ATOM 0 HA LEU A 10 15.763 24.299 8.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 13.721 22.803 10.003 1.00 0.00 H new ATOM 0 HB3 LEU A 10 13.324 23.979 8.766 1.00 0.00 H new ATOM 0 HG LEU A 10 14.722 21.330 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.538 20.683 7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.352 21.070 8.963 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.854 22.251 7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.265 21.795 5.877 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.595 23.384 6.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 15.318 23.037 6.595 1.00 0.00 H new ATOM 168 N SER A 11 15.705 24.714 11.496 1.00 0.00 N ATOM 169 CA SER A 11 15.876 25.756 12.517 1.00 0.00 C ATOM 170 C SER A 11 17.254 26.422 12.404 1.00 0.00 C ATOM 171 O SER A 11 17.368 27.649 12.423 1.00 0.00 O ATOM 172 CB SER A 11 15.649 25.173 13.915 1.00 0.00 C ATOM 173 OG SER A 11 15.535 26.224 14.857 1.00 0.00 O ATOM 0 H SER A 11 15.896 23.770 11.833 1.00 0.00 H new ATOM 0 HA SER A 11 15.128 26.531 12.347 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.745 24.564 13.923 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.477 24.518 14.185 1.00 0.00 H new ATOM 0 HG SER A 11 15.388 25.848 15.750 1.00 0.00 H new ATOM 179 N CYS A 12 18.310 25.619 12.230 1.00 0.00 N ATOM 180 CA CYS A 12 19.695 26.096 12.201 1.00 0.00 C ATOM 181 C CYS A 12 20.031 26.968 10.981 1.00 0.00 C ATOM 182 O CYS A 12 20.672 28.015 11.116 1.00 0.00 O ATOM 183 CB CYS A 12 20.635 24.882 12.253 1.00 0.00 C ATOM 184 SG CYS A 12 20.501 23.825 13.717 1.00 0.00 S ATOM 0 H CYS A 12 18.225 24.610 12.104 1.00 0.00 H new ATOM 0 HA CYS A 12 19.830 26.740 13.070 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.451 24.269 11.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.662 25.241 12.183 1.00 0.00 H new ATOM 189 N ARG A 13 19.595 26.571 9.782 1.00 0.00 N ATOM 190 CA ARG A 13 19.909 27.259 8.521 1.00 0.00 C ATOM 191 C ARG A 13 19.301 28.659 8.432 1.00 0.00 C ATOM 192 O ARG A 13 19.842 29.483 7.699 1.00 0.00 O ATOM 193 CB ARG A 13 19.484 26.379 7.337 1.00 0.00 C ATOM 194 CG ARG A 13 20.399 25.150 7.201 1.00 0.00 C ATOM 195 CD ARG A 13 19.922 24.234 6.074 1.00 0.00 C ATOM 196 NE ARG A 13 20.774 23.037 5.962 1.00 0.00 N ATOM 197 CZ ARG A 13 20.833 22.198 4.947 1.00 0.00 C ATOM 198 NH1 ARG A 13 20.132 22.339 3.865 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 21.602 21.154 4.991 1.00 0.00 N ATOM 0 H ARG A 13 19.004 25.749 9.656 1.00 0.00 H new ATOM 0 HA ARG A 13 20.988 27.411 8.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.452 26.054 7.474 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.515 26.963 6.417 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.421 25.473 7.004 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.415 24.598 8.141 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.891 23.933 6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.931 24.779 5.130 1.00 0.00 H new ATOM 0 HE ARG A 13 21.383 22.836 6.755 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.495 23.130 3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.217 21.659 3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.171 20.974 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.638 20.513 4.198 1.00 0.00 H new ATOM 213 N SER A 14 18.294 28.975 9.254 1.00 0.00 N ATOM 214 CA SER A 14 17.745 30.336 9.380 1.00 0.00 C ATOM 215 C SER A 14 18.763 31.332 9.967 1.00 0.00 C ATOM 216 O SER A 14 18.706 32.526 9.668 1.00 0.00 O ATOM 217 CB SER A 14 16.451 30.303 10.204 1.00 0.00 C ATOM 218 OG SER A 14 15.710 31.498 10.028 1.00 0.00 O ATOM 0 H SER A 14 17.832 28.292 9.855 1.00 0.00 H new ATOM 0 HA SER A 14 17.516 30.696 8.377 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.846 29.447 9.904 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.690 30.170 11.259 1.00 0.00 H new ATOM 0 HG SER A 14 14.889 31.455 10.561 1.00 0.00 H new ATOM 224 N LEU A 15 19.756 30.843 10.724 1.00 0.00 N ATOM 225 CA LEU A 15 20.887 31.608 11.258 1.00 0.00 C ATOM 226 C LEU A 15 22.209 31.266 10.532 1.00 0.00 C ATOM 227 O LEU A 15 23.292 31.602 11.018 1.00 0.00 O ATOM 228 CB LEU A 15 20.955 31.352 12.778 1.00 0.00 C ATOM 229 CG LEU A 15 19.694 31.750 13.568 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.870 31.375 15.039 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.404 33.249 13.489 1.00 0.00 C ATOM 0 H LEU A 15 19.792 29.859 10.991 1.00 0.00 H new ATOM 0 HA LEU A 15 20.738 32.673 11.080 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.148 30.292 12.943 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.806 31.898 13.184 1.00 0.00 H new ATOM 0 HG LEU A 15 18.857 31.214 13.120 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.977 31.658 15.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.026 30.300 15.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.733 31.900 15.448 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.505 33.476 14.062 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.247 33.805 13.900 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.253 33.536 12.448 1.00 0.00 H new ATOM 243 N GLY A 16 22.127 30.568 9.393 1.00 0.00 N ATOM 244 CA GLY A 16 23.272 30.098 8.601 1.00 0.00 C ATOM 245 C GLY A 16 24.079 28.961 9.248 1.00 0.00 C ATOM 246 O GLY A 16 25.267 28.807 8.953 1.00 0.00 O ATOM 0 H GLY A 16 21.231 30.305 8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.910 29.761 7.630 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.939 30.940 8.418 1.00 0.00 H new ATOM 250 N LEU A 17 23.476 28.202 10.167 1.00 0.00 N ATOM 251 CA LEU A 17 24.131 27.158 10.966 1.00 0.00 C ATOM 252 C LEU A 17 23.943 25.747 10.371 1.00 0.00 C ATOM 253 O LEU A 17 23.162 25.534 9.439 1.00 0.00 O ATOM 254 CB LEU A 17 23.611 27.224 12.425 1.00 0.00 C ATOM 255 CG LEU A 17 23.628 28.601 13.091 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.909 28.660 14.437 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.048 29.071 13.324 1.00 0.00 C ATOM 0 H LEU A 17 22.484 28.299 10.384 1.00 0.00 H new ATOM 0 HA LEU A 17 25.204 27.349 10.952 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.587 26.850 12.440 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.208 26.543 13.032 1.00 0.00 H new ATOM 0 HG LEU A 17 23.095 29.244 12.391 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.970 29.672 14.838 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.863 28.385 14.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.381 27.965 15.132 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.033 30.052 13.798 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.564 28.362 13.972 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.571 29.137 12.370 1.00 0.00 H new ATOM 269 N LEU A 18 24.659 24.786 10.953 1.00 0.00 N ATOM 270 CA LEU A 18 24.536 23.332 10.783 1.00 0.00 C ATOM 271 C LEU A 18 23.928 22.734 12.068 1.00 0.00 C ATOM 272 O LEU A 18 24.208 23.242 13.153 1.00 0.00 O ATOM 273 CB LEU A 18 25.944 22.764 10.491 1.00 0.00 C ATOM 274 CG LEU A 18 26.098 21.233 10.592 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.298 20.491 9.523 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.563 20.838 10.427 1.00 0.00 C ATOM 0 H LEU A 18 25.403 25.020 11.611 1.00 0.00 H new ATOM 0 HA LEU A 18 23.879 23.075 9.952 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.235 23.072 9.487 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.649 23.225 11.183 1.00 0.00 H new ATOM 0 HG LEU A 18 25.719 20.954 11.575 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.442 19.417 9.640 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.240 20.729 9.630 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.640 20.797 8.534 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.658 19.755 10.500 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.921 21.169 9.452 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.157 21.308 11.211 1.00 0.00 H new ATOM 288 N GLY A 19 23.137 21.661 11.970 1.00 0.00 N ATOM 289 CA GLY A 19 22.607 20.908 13.121 1.00 0.00 C ATOM 290 C GLY A 19 23.383 19.612 13.401 1.00 0.00 C ATOM 291 O GLY A 19 23.595 18.811 12.485 1.00 0.00 O ATOM 0 H GLY A 19 22.839 21.280 11.072 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.637 21.542 14.007 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.560 20.666 12.938 1.00 0.00 H new ATOM 295 N LYS A 20 23.788 19.397 14.664 1.00 0.00 N ATOM 296 CA LYS A 20 24.492 18.192 15.167 1.00 0.00 C ATOM 297 C LYS A 20 23.983 17.773 16.555 1.00 0.00 C ATOM 298 O LYS A 20 23.603 18.631 17.357 1.00 0.00 O ATOM 299 CB LYS A 20 26.008 18.437 15.201 1.00 0.00 C ATOM 300 CG LYS A 20 26.614 18.323 13.794 1.00 0.00 C ATOM 301 CD LYS A 20 28.035 18.869 13.744 1.00 0.00 C ATOM 302 CE LYS A 20 29.058 18.007 14.490 1.00 0.00 C ATOM 303 NZ LYS A 20 30.378 18.675 14.492 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.629 20.086 15.400 1.00 0.00 H new ATOM 0 HA LYS A 20 24.280 17.373 14.480 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.211 19.427 15.610 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.482 17.714 15.865 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.615 17.279 13.482 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.990 18.867 13.085 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.342 18.960 12.702 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.043 19.873 14.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.725 17.838 15.514 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.137 17.029 14.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.066 18.083 15.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.698 18.814 13.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.299 19.598 14.965 1.00 0.00 H new ATOM 317 N CYS A 21 24.012 16.478 16.874 1.00 0.00 N ATOM 318 CA CYS A 21 23.531 15.944 18.149 1.00 0.00 C ATOM 319 C CYS A 21 24.559 16.153 19.286 1.00 0.00 C ATOM 320 O CYS A 21 25.662 15.600 19.242 1.00 0.00 O ATOM 321 CB CYS A 21 23.167 14.467 17.959 1.00 0.00 C ATOM 322 SG CYS A 21 21.971 14.138 16.633 1.00 0.00 S ATOM 0 H CYS A 21 24.375 15.761 16.246 1.00 0.00 H new ATOM 0 HA CYS A 21 22.639 16.491 18.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.079 13.907 17.753 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.763 14.084 18.896 1.00 0.00 H new ATOM 327 N ILE A 22 24.209 16.937 20.314 1.00 0.00 N ATOM 328 CA ILE A 22 25.103 17.380 21.406 1.00 0.00 C ATOM 329 C ILE A 22 25.265 16.361 22.562 1.00 0.00 C ATOM 330 O ILE A 22 26.154 16.495 23.411 1.00 0.00 O ATOM 331 CB ILE A 22 24.641 18.781 21.882 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.832 19.571 22.460 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.464 18.716 22.874 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.543 21.056 22.721 1.00 0.00 C ATOM 0 H ILE A 22 23.260 17.297 20.417 1.00 0.00 H new ATOM 0 HA ILE A 22 26.115 17.448 21.007 1.00 0.00 H new ATOM 0 HB ILE A 22 24.265 19.313 21.008 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.142 19.104 23.395 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.673 19.493 21.771 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.184 19.726 23.173 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.613 18.229 22.398 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.761 18.147 23.755 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.434 21.534 23.127 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.264 21.542 21.786 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.725 21.147 23.436 1.00 0.00 H new ATOM 346 N GLY A 23 24.427 15.321 22.575 1.00 0.00 N ATOM 347 CA GLY A 23 24.444 14.212 23.538 1.00 0.00 C ATOM 348 C GLY A 23 23.265 13.257 23.319 1.00 0.00 C ATOM 349 O GLY A 23 23.451 12.046 23.192 1.00 0.00 O ATOM 0 H GLY A 23 23.683 15.223 21.884 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.381 13.662 23.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.408 14.609 24.552 1.00 0.00 H new ATOM 353 N GLU A 24 22.064 13.825 23.206 1.00 0.00 N ATOM 354 CA GLU A 24 20.814 13.167 22.770 1.00 0.00 C ATOM 355 C GLU A 24 19.792 14.169 22.167 1.00 0.00 C ATOM 356 O GLU A 24 18.607 13.863 22.003 1.00 0.00 O ATOM 357 CB GLU A 24 20.209 12.324 23.909 1.00 0.00 C ATOM 358 CG GLU A 24 19.818 13.126 25.157 1.00 0.00 C ATOM 359 CD GLU A 24 18.928 12.317 26.111 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.146 12.945 26.865 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.974 11.059 26.131 1.00 0.00 O1- ATOM 0 H GLU A 24 21.920 14.810 23.426 1.00 0.00 H new ATOM 0 HA GLU A 24 21.072 12.485 21.959 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.325 11.809 23.532 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.927 11.556 24.197 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.720 13.440 25.683 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.294 14.033 24.855 1.00 0.00 H new ATOM 368 N GLU A 25 20.252 15.381 21.842 1.00 0.00 N ATOM 369 CA GLU A 25 19.457 16.502 21.344 1.00 0.00 C ATOM 370 C GLU A 25 20.219 17.296 20.266 1.00 0.00 C ATOM 371 O GLU A 25 21.445 17.385 20.330 1.00 0.00 O ATOM 372 CB GLU A 25 19.053 17.400 22.530 1.00 0.00 C ATOM 373 CG GLU A 25 18.025 18.473 22.144 1.00 0.00 C ATOM 374 CD GLU A 25 16.850 17.848 21.404 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.133 17.019 22.011 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.725 18.062 20.179 1.00 0.00 O1- ATOM 0 H GLU A 25 21.241 15.616 21.924 1.00 0.00 H new ATOM 0 HA GLU A 25 18.555 16.117 20.867 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.641 16.779 23.326 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.943 17.884 22.932 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.669 18.982 23.040 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.498 19.228 21.515 1.00 0.00 H new ATOM 383 N CYS A 26 19.524 17.860 19.273 1.00 0.00 N ATOM 384 CA CYS A 26 20.158 18.614 18.189 1.00 0.00 C ATOM 385 C CYS A 26 20.375 20.093 18.550 1.00 0.00 C ATOM 386 O CYS A 26 19.427 20.801 18.896 1.00 0.00 O ATOM 387 CB CYS A 26 19.327 18.476 16.912 1.00 0.00 C ATOM 388 SG CYS A 26 20.151 19.153 15.450 1.00 0.00 S ATOM 0 H CYS A 26 18.508 17.806 19.199 1.00 0.00 H new ATOM 0 HA CYS A 26 21.149 18.191 18.023 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.106 17.422 16.742 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.372 18.983 17.051 1.00 0.00 H new ATOM 393 N LYS A 27 21.611 20.598 18.408 1.00 0.00 N ATOM 394 CA LYS A 27 21.939 22.032 18.568 1.00 0.00 C ATOM 395 C LYS A 27 22.800 22.571 17.431 1.00 0.00 C ATOM 396 O LYS A 27 23.571 21.836 16.807 1.00 0.00 O ATOM 397 CB LYS A 27 22.521 22.333 19.965 1.00 0.00 C ATOM 398 CG LYS A 27 21.424 22.173 21.029 1.00 0.00 C ATOM 399 CD LYS A 27 21.804 22.715 22.414 1.00 0.00 C ATOM 400 CE LYS A 27 20.710 22.300 23.406 1.00 0.00 C ATOM 401 NZ LYS A 27 20.736 23.095 24.654 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.420 20.022 18.177 1.00 0.00 H new ATOM 0 HA LYS A 27 20.999 22.581 18.501 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.349 21.657 20.178 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.922 23.346 19.992 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.524 22.684 20.686 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.175 21.116 21.121 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.770 22.319 22.726 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.899 23.800 22.385 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.735 22.409 22.931 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.829 21.244 23.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.976 22.772 25.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.655 22.972 25.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.595 24.100 24.428 1.00 0.00 H new ATOM 415 N CYS A 28 22.629 23.856 17.156 1.00 0.00 N ATOM 416 CA CYS A 28 23.170 24.518 15.974 1.00 0.00 C ATOM 417 C CYS A 28 24.604 25.073 16.139 1.00 0.00 C ATOM 418 O CYS A 28 24.983 25.515 17.229 1.00 0.00 O ATOM 419 CB CYS A 28 22.199 25.627 15.587 1.00 0.00 C ATOM 420 SG CYS A 28 20.482 25.115 15.299 1.00 0.00 S ATOM 0 H CYS A 28 22.099 24.483 17.761 1.00 0.00 H new ATOM 0 HA CYS A 28 23.266 23.768 15.189 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.206 26.380 16.375 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.570 26.109 14.683 1.00 0.00 H new ATOM 425 N VAL A 29 25.381 25.101 15.044 1.00 0.00 N ATOM 426 CA VAL A 29 26.812 25.476 15.025 1.00 0.00 C ATOM 427 C VAL A 29 27.224 26.204 13.721 1.00 0.00 C ATOM 428 O VAL A 29 26.698 25.880 12.651 1.00 0.00 O ATOM 429 CB VAL A 29 27.729 24.256 15.276 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.399 23.509 16.573 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.754 23.232 14.131 1.00 0.00 C ATOM 0 H VAL A 29 25.025 24.857 14.120 1.00 0.00 H new ATOM 0 HA VAL A 29 26.946 26.181 15.846 1.00 0.00 H new ATOM 0 HB VAL A 29 28.716 24.711 15.352 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.078 22.665 16.689 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.511 24.185 17.421 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.372 23.146 16.532 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.422 22.411 14.392 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.748 22.844 13.968 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.110 23.713 13.220 1.00 0.00 H new ATOM 441 N PRO A 30 28.139 27.200 13.764 1.00 0.00 N ATOM 442 CA PRO A 30 28.455 28.091 12.627 1.00 0.00 C ATOM 443 C PRO A 30 29.560 27.599 11.673 1.00 0.00 C ATOM 444 O PRO A 30 29.927 28.313 10.733 1.00 0.00 O ATOM 445 CB PRO A 30 28.862 29.403 13.301 1.00 0.00 C ATOM 446 CG PRO A 30 29.600 28.924 14.548 1.00 0.00 C ATOM 447 CD PRO A 30 28.770 27.716 14.976 1.00 0.00 C ATOM 0 HA PRO A 30 27.592 28.163 11.965 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.503 30.007 12.658 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.996 30.015 13.553 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.632 28.651 14.329 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.630 29.691 15.322 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.400 26.957 15.440 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.020 28.002 15.713 1.00 0.00 H new ATOM 455 N HIS A 31 30.126 26.419 11.936 1.00 0.00 N ATOM 456 CA HIS A 31 31.307 25.853 11.255 1.00 0.00 C ATOM 457 C HIS A 31 31.168 25.654 9.745 1.00 0.00 C ATOM 458 O HIS A 31 32.075 26.138 9.024 1.00 0.00 O ATOM 459 CB HIS A 31 31.745 24.569 11.975 1.00 0.00 C ATOM 460 CG HIS A 31 32.058 24.821 13.427 1.00 0.00 C ATOM 461 ND1 HIS A 31 31.122 24.798 14.462 1.00 0.00 N ATOM 462 CD2 HIS A 31 33.240 25.293 13.913 1.00 0.00 C ATOM 463 CE1 HIS A 31 31.768 25.265 15.548 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.046 25.552 15.255 1.00 0.00 N ATOM 465 OXT HIS A 31 30.205 25.016 9.273 1.00 0.00 O1- ATOM 0 H HIS A 31 29.762 25.800 12.660 1.00 0.00 H new ATOM 0 HA HIS A 31 32.091 26.607 11.329 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.955 23.822 11.898 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.624 24.156 11.480 1.00 0.00 H new ATOM 0 HD2 HIS A 31 34.154 25.437 13.355 1.00 0.00 H new ATOM 0 HE1 HIS A 31 31.319 25.391 16.522 1.00 0.00 H new ATOM 0 HE2 HIS A 31 33.749 25.900 15.908 1.00 0.00 H new TER 473 HIS A 31