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 36.923 25.951 16.732 1.00 0.00 N ATOM 2 CA ALA A 1 35.835 25.034 17.119 1.00 0.00 C ATOM 3 C ALA A 1 34.810 24.871 15.993 1.00 0.00 C ATOM 4 O ALA A 1 34.012 25.776 15.755 1.00 0.00 O ATOM 5 CB ALA A 1 35.151 25.509 18.410 1.00 0.00 C ATOM 0 H1 ALA A 1 37.599 26.038 17.517 1.00 0.00 H new ATOM 0 H2 ALA A 1 37.412 25.576 15.894 1.00 0.00 H new ATOM 0 H3 ALA A 1 36.526 26.887 16.511 1.00 0.00 H new ATOM 0 HA ALA A 1 36.281 24.057 17.305 1.00 0.00 H new ATOM 0 HB1 ALA A 1 34.352 24.816 18.675 1.00 0.00 H new ATOM 0 HB2 ALA A 1 35.882 25.545 19.217 1.00 0.00 H new ATOM 0 HB3 ALA A 1 34.732 26.503 18.255 1.00 0.00 H new ATOM 13 N PHE A 2 34.755 23.714 15.318 1.00 0.00 N ATOM 14 CA PHE A 2 33.757 23.405 14.268 1.00 0.00 C ATOM 15 C PHE A 2 32.338 23.069 14.803 1.00 0.00 C ATOM 16 O PHE A 2 31.601 22.277 14.206 1.00 0.00 O ATOM 17 CB PHE A 2 34.301 22.329 13.310 1.00 0.00 C ATOM 18 CG PHE A 2 35.647 22.656 12.691 1.00 0.00 C ATOM 19 CD1 PHE A 2 35.744 23.655 11.701 1.00 0.00 C ATOM 20 CD2 PHE A 2 36.802 21.951 13.082 1.00 0.00 C ATOM 21 CE1 PHE A 2 36.987 23.946 11.108 1.00 0.00 C ATOM 22 CE2 PHE A 2 38.042 22.241 12.487 1.00 0.00 C ATOM 23 CZ PHE A 2 38.136 23.238 11.500 1.00 0.00 C ATOM 0 H PHE A 2 35.410 22.950 15.484 1.00 0.00 H new ATOM 0 HA PHE A 2 33.609 24.327 13.705 1.00 0.00 H new ATOM 0 HB2 PHE A 2 34.385 21.387 13.852 1.00 0.00 H new ATOM 0 HB3 PHE A 2 33.577 22.173 12.511 1.00 0.00 H new ATOM 0 HD1 PHE A 2 34.862 24.199 11.397 1.00 0.00 H new ATOM 0 HD2 PHE A 2 36.735 21.186 13.841 1.00 0.00 H new ATOM 0 HE1 PHE A 2 37.058 24.714 10.352 1.00 0.00 H new ATOM 0 HE2 PHE A 2 38.925 21.697 12.789 1.00 0.00 H new ATOM 0 HZ PHE A 2 39.090 23.459 11.044 1.00 0.00 H new ATOM 33 N CYS A 3 31.965 23.653 15.945 1.00 0.00 N ATOM 34 CA CYS A 3 30.663 23.549 16.609 1.00 0.00 C ATOM 35 C CYS A 3 29.516 24.244 15.848 1.00 0.00 C ATOM 36 O CYS A 3 29.740 25.094 14.981 1.00 0.00 O ATOM 37 CB CYS A 3 30.810 24.189 17.997 1.00 0.00 C ATOM 38 SG CYS A 3 31.457 23.107 19.283 1.00 0.00 S ATOM 0 H CYS A 3 32.608 24.251 16.465 1.00 0.00 H new ATOM 0 HA CYS A 3 30.393 22.494 16.657 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.466 25.055 17.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 29.834 24.558 18.313 1.00 0.00 H new ATOM 43 N ASN A 4 28.275 23.940 16.238 1.00 0.00 N ATOM 44 CA ASN A 4 27.043 24.573 15.752 1.00 0.00 C ATOM 45 C ASN A 4 26.208 25.042 16.958 1.00 0.00 C ATOM 46 O ASN A 4 25.213 24.428 17.352 1.00 0.00 O ATOM 47 CB ASN A 4 26.316 23.626 14.779 1.00 0.00 C ATOM 48 CG ASN A 4 27.127 23.407 13.513 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.107 24.201 12.584 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.905 22.358 13.432 1.00 0.00 N ATOM 0 H ASN A 4 28.092 23.215 16.931 1.00 0.00 H new ATOM 0 HA ASN A 4 27.254 25.469 15.169 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.134 22.669 15.267 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.342 24.043 14.522 1.00 0.00 H new ATOM 0 HD21 ASN A 4 28.482 22.214 12.603 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.935 21.685 14.198 1.00 0.00 H new ATOM 57 N LEU A 5 26.671 26.128 17.588 1.00 0.00 N ATOM 58 CA LEU A 5 26.170 26.619 18.873 1.00 0.00 C ATOM 59 C LEU A 5 24.702 27.071 18.816 1.00 0.00 C ATOM 60 O LEU A 5 23.943 26.768 19.735 1.00 0.00 O ATOM 61 CB LEU A 5 27.109 27.741 19.354 1.00 0.00 C ATOM 62 CG LEU A 5 26.755 28.352 20.723 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.797 27.317 21.850 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.760 29.455 21.057 1.00 0.00 C ATOM 0 H LEU A 5 27.423 26.702 17.207 1.00 0.00 H new ATOM 0 HA LEU A 5 26.174 25.799 19.592 1.00 0.00 H new ATOM 0 HB2 LEU A 5 28.124 27.347 19.402 1.00 0.00 H new ATOM 0 HB3 LEU A 5 27.110 28.536 18.609 1.00 0.00 H new ATOM 0 HG LEU A 5 25.740 28.742 20.650 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.540 27.797 22.794 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.081 26.522 21.641 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.799 26.894 21.919 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.514 29.891 22.025 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.764 29.033 21.094 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.719 30.229 20.290 1.00 0.00 H new ATOM 76 N ARG A 6 24.274 27.732 17.731 1.00 0.00 N ATOM 77 CA ARG A 6 22.871 28.139 17.531 1.00 0.00 C ATOM 78 C ARG A 6 21.949 26.932 17.329 1.00 0.00 C ATOM 79 O ARG A 6 20.880 26.889 17.929 1.00 0.00 O ATOM 80 CB ARG A 6 22.788 29.168 16.389 1.00 0.00 C ATOM 81 CG ARG A 6 21.394 29.796 16.260 1.00 0.00 C ATOM 82 CD ARG A 6 21.409 31.092 15.438 1.00 0.00 C ATOM 83 NE ARG A 6 21.745 30.880 14.016 1.00 0.00 N ATOM 84 CZ ARG A 6 21.012 31.190 12.962 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.773 31.573 13.020 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.535 31.123 11.779 1.00 0.00 N ATOM 0 H ARG A 6 24.890 28.001 16.964 1.00 0.00 H new ATOM 0 HA ARG A 6 22.508 28.624 18.437 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.522 29.955 16.560 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.053 28.684 15.449 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.718 29.080 15.792 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.999 30.004 17.254 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.431 31.568 15.506 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.130 31.783 15.875 1.00 0.00 H new ATOM 0 HE ARG A 6 22.647 30.444 13.826 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.305 31.650 13.923 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.268 31.797 12.163 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.506 30.832 11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.976 31.361 10.960 1.00 0.00 H new ATOM 100 N ARG A 7 22.376 25.895 16.591 1.00 0.00 N ATOM 101 CA ARG A 7 21.636 24.617 16.502 1.00 0.00 C ATOM 102 C ARG A 7 21.524 23.946 17.875 1.00 0.00 C ATOM 103 O ARG A 7 20.455 23.458 18.236 1.00 0.00 O ATOM 104 CB ARG A 7 22.325 23.682 15.488 1.00 0.00 C ATOM 105 CG ARG A 7 21.595 22.340 15.276 1.00 0.00 C ATOM 106 CD ARG A 7 20.262 22.465 14.518 1.00 0.00 C ATOM 107 NE ARG A 7 20.469 22.790 13.093 1.00 0.00 N ATOM 108 CZ ARG A 7 20.909 21.977 12.150 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.132 20.711 12.363 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.149 22.430 10.958 1.00 0.00 N ATOM 0 H ARG A 7 23.236 25.913 16.042 1.00 0.00 H new ATOM 0 HA ARG A 7 20.624 24.826 16.156 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.404 24.196 14.530 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.341 23.481 15.827 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.251 21.664 14.727 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.407 21.883 16.248 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.708 21.530 14.601 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.651 23.239 14.982 1.00 0.00 H new ATOM 0 HE ARG A 7 20.249 23.744 12.806 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.967 20.312 13.287 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.472 20.119 11.605 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.998 23.416 10.747 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.489 21.800 10.232 1.00 0.00 H new ATOM 124 N CYS A 8 22.617 23.944 18.634 1.00 0.00 N ATOM 125 CA CYS A 8 22.707 23.341 19.960 1.00 0.00 C ATOM 126 C CYS A 8 21.774 24.032 20.964 1.00 0.00 C ATOM 127 O CYS A 8 21.041 23.356 21.680 1.00 0.00 O ATOM 128 CB CYS A 8 24.173 23.378 20.409 1.00 0.00 C ATOM 129 SG CYS A 8 24.498 22.702 22.056 1.00 0.00 S ATOM 0 H CYS A 8 23.491 24.375 18.333 1.00 0.00 H new ATOM 0 HA CYS A 8 22.373 22.305 19.915 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.771 22.826 19.684 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.517 24.412 20.385 1.00 0.00 H new ATOM 134 N GLU A 9 21.715 25.367 20.964 1.00 0.00 N ATOM 135 CA GLU A 9 20.775 26.140 21.783 1.00 0.00 C ATOM 136 C GLU A 9 19.316 25.721 21.557 1.00 0.00 C ATOM 137 O GLU A 9 18.614 25.431 22.525 1.00 0.00 O ATOM 138 CB GLU A 9 20.966 27.641 21.504 1.00 0.00 C ATOM 139 CG GLU A 9 22.178 28.237 22.237 1.00 0.00 C ATOM 140 CD GLU A 9 21.871 28.592 23.697 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.487 29.555 24.221 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.010 27.948 24.338 1.00 0.00 O1- ATOM 0 H GLU A 9 22.325 25.948 20.389 1.00 0.00 H new ATOM 0 HA GLU A 9 20.994 25.933 22.830 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.086 27.793 20.431 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.066 28.178 21.804 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.002 27.525 22.206 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.511 29.132 21.712 1.00 0.00 H new ATOM 149 N LEU A 10 18.862 25.601 20.304 1.00 0.00 N ATOM 150 CA LEU A 10 17.484 25.160 20.003 1.00 0.00 C ATOM 151 C LEU A 10 17.262 23.703 20.426 1.00 0.00 C ATOM 152 O LEU A 10 16.250 23.355 21.037 1.00 0.00 O ATOM 153 CB LEU A 10 17.176 25.313 18.500 1.00 0.00 C ATOM 154 CG LEU A 10 17.446 26.713 17.941 1.00 0.00 C ATOM 155 CD1 LEU A 10 17.279 26.730 16.423 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.534 27.785 18.539 1.00 0.00 C ATOM 0 H LEU A 10 19.425 25.802 19.478 1.00 0.00 H new ATOM 0 HA LEU A 10 16.807 25.796 20.573 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.773 24.591 17.943 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.129 25.061 18.328 1.00 0.00 H new ATOM 0 HG LEU A 10 18.474 26.948 18.218 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.475 27.734 16.047 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.982 26.029 15.972 1.00 0.00 H new ATOM 0 HD13 LEU A 10 16.261 26.439 16.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.776 28.754 18.102 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.494 27.539 18.324 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.681 27.827 19.618 1.00 0.00 H new ATOM 168 N SER A 11 18.250 22.861 20.132 1.00 0.00 N ATOM 169 CA SER A 11 18.210 21.418 20.412 1.00 0.00 C ATOM 170 C SER A 11 18.216 21.085 21.912 1.00 0.00 C ATOM 171 O SER A 11 17.640 20.075 22.322 1.00 0.00 O ATOM 172 CB SER A 11 19.362 20.717 19.685 1.00 0.00 C ATOM 173 OG SER A 11 19.214 19.314 19.783 1.00 0.00 O ATOM 0 H SER A 11 19.116 23.161 19.686 1.00 0.00 H new ATOM 0 HA SER A 11 17.258 21.045 20.034 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.378 21.017 18.637 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.315 21.021 20.118 1.00 0.00 H new ATOM 0 HG SER A 11 19.953 18.874 19.314 1.00 0.00 H new ATOM 179 N CYS A 12 18.806 21.939 22.751 1.00 0.00 N ATOM 180 CA CYS A 12 18.703 21.857 24.208 1.00 0.00 C ATOM 181 C CYS A 12 17.400 22.491 24.735 1.00 0.00 C ATOM 182 O CYS A 12 16.789 21.960 25.668 1.00 0.00 O ATOM 183 CB CYS A 12 19.942 22.509 24.827 1.00 0.00 C ATOM 184 SG CYS A 12 21.520 21.722 24.406 1.00 0.00 S ATOM 0 H CYS A 12 19.378 22.720 22.431 1.00 0.00 H new ATOM 0 HA CYS A 12 18.662 20.808 24.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.979 23.552 24.513 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.831 22.506 25.911 1.00 0.00 H new ATOM 189 N ARG A 13 16.907 23.581 24.126 1.00 0.00 N ATOM 190 CA ARG A 13 15.661 24.257 24.523 1.00 0.00 C ATOM 191 C ARG A 13 14.422 23.399 24.252 1.00 0.00 C ATOM 192 O ARG A 13 13.497 23.381 25.064 1.00 0.00 O ATOM 193 CB ARG A 13 15.637 25.610 23.810 1.00 0.00 C ATOM 194 CG ARG A 13 16.548 26.610 24.527 1.00 0.00 C ATOM 195 CD ARG A 13 16.724 27.861 23.667 1.00 0.00 C ATOM 196 NE ARG A 13 17.989 28.517 24.008 1.00 0.00 N ATOM 197 CZ ARG A 13 18.184 29.781 24.327 1.00 0.00 C ATOM 198 NH1 ARG A 13 17.253 30.684 24.226 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 19.344 30.149 24.765 1.00 0.00 N ATOM 0 H ARG A 13 17.369 24.024 23.332 1.00 0.00 H new ATOM 0 HA ARG A 13 15.636 24.416 25.601 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.962 25.489 22.777 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.617 25.994 23.781 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.119 26.879 25.492 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.518 26.154 24.725 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.715 27.593 22.611 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.892 28.546 23.829 1.00 0.00 H new ATOM 0 HE ARG A 13 18.819 27.924 23.997 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.326 30.425 23.888 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.450 31.651 24.485 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.094 29.464 24.860 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.509 31.124 25.016 1.00 0.00 H new ATOM 213 N SER A 14 14.476 22.566 23.211 1.00 0.00 N ATOM 214 CA SER A 14 13.513 21.481 22.940 1.00 0.00 C ATOM 215 C SER A 14 13.347 20.524 24.142 1.00 0.00 C ATOM 216 O SER A 14 12.289 19.915 24.327 1.00 0.00 O ATOM 217 CB SER A 14 14.010 20.725 21.697 1.00 0.00 C ATOM 218 OG SER A 14 13.232 19.580 21.398 1.00 0.00 O ATOM 0 H SER A 14 15.212 22.624 22.507 1.00 0.00 H new ATOM 0 HA SER A 14 12.525 21.908 22.766 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.999 21.399 20.840 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.046 20.423 21.852 1.00 0.00 H new ATOM 0 HG SER A 14 13.591 19.140 20.599 1.00 0.00 H new ATOM 224 N LEU A 15 14.372 20.440 25.006 1.00 0.00 N ATOM 225 CA LEU A 15 14.415 19.636 26.228 1.00 0.00 C ATOM 226 C LEU A 15 14.233 20.458 27.530 1.00 0.00 C ATOM 227 O LEU A 15 14.001 19.863 28.587 1.00 0.00 O ATOM 228 CB LEU A 15 15.740 18.846 26.261 1.00 0.00 C ATOM 229 CG LEU A 15 16.135 18.135 24.956 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.444 17.376 25.161 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.077 17.138 24.477 1.00 0.00 C ATOM 0 H LEU A 15 15.237 20.961 24.858 1.00 0.00 H new ATOM 0 HA LEU A 15 13.563 18.957 26.197 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.542 19.532 26.535 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.675 18.100 27.053 1.00 0.00 H new ATOM 0 HG LEU A 15 16.238 18.911 24.198 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.722 16.873 24.235 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.230 18.076 25.444 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.316 16.636 25.951 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.412 16.668 23.552 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.926 16.373 25.239 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.138 17.662 24.298 1.00 0.00 H new ATOM 243 N GLY A 16 14.329 21.791 27.465 1.00 0.00 N ATOM 244 CA GLY A 16 14.128 22.727 28.588 1.00 0.00 C ATOM 245 C GLY A 16 15.395 23.366 29.184 1.00 0.00 C ATOM 246 O GLY A 16 15.354 23.839 30.326 1.00 0.00 O ATOM 0 H GLY A 16 14.558 22.271 26.595 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.468 23.527 28.252 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.606 22.197 29.385 1.00 0.00 H new ATOM 250 N LEU A 17 16.535 23.362 28.481 1.00 0.00 N ATOM 251 CA LEU A 17 17.820 23.876 28.980 1.00 0.00 C ATOM 252 C LEU A 17 18.666 24.543 27.872 1.00 0.00 C ATOM 253 O LEU A 17 18.355 24.408 26.695 1.00 0.00 O ATOM 254 CB LEU A 17 18.549 22.742 29.724 1.00 0.00 C ATOM 255 CG LEU A 17 18.742 21.397 29.000 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.785 20.607 29.777 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.495 20.514 28.959 1.00 0.00 C ATOM 0 H LEU A 17 16.592 22.995 27.531 1.00 0.00 H new ATOM 0 HA LEU A 17 17.638 24.684 29.688 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.535 23.111 30.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.004 22.547 30.648 1.00 0.00 H new ATOM 0 HG LEU A 17 19.017 21.637 27.973 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.948 19.645 29.292 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.721 21.165 29.801 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.434 20.445 30.796 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.722 19.588 28.431 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.179 20.283 29.976 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.693 21.040 28.441 1.00 0.00 H new ATOM 269 N LEU A 18 19.707 25.301 28.232 1.00 0.00 N ATOM 270 CA LEU A 18 20.569 26.023 27.279 1.00 0.00 C ATOM 271 C LEU A 18 21.668 25.129 26.681 1.00 0.00 C ATOM 272 O LEU A 18 22.079 24.137 27.287 1.00 0.00 O ATOM 273 CB LEU A 18 21.160 27.266 27.973 1.00 0.00 C ATOM 274 CG LEU A 18 20.318 28.536 27.758 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.879 28.437 28.266 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.985 29.721 28.451 1.00 0.00 C ATOM 0 H LEU A 18 19.982 25.435 29.205 1.00 0.00 H new ATOM 0 HA LEU A 18 19.957 26.339 26.434 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.246 27.071 29.042 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.169 27.439 27.598 1.00 0.00 H new ATOM 0 HG LEU A 18 20.268 28.669 26.677 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.360 29.376 28.073 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.366 27.626 27.749 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.884 28.239 29.338 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.385 30.618 28.296 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.067 29.519 29.519 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.980 29.874 28.034 1.00 0.00 H new ATOM 288 N GLY A 19 22.157 25.495 25.491 1.00 0.00 N ATOM 289 CA GLY A 19 23.192 24.757 24.751 1.00 0.00 C ATOM 290 C GLY A 19 24.572 25.427 24.737 1.00 0.00 C ATOM 291 O GLY A 19 24.673 26.655 24.687 1.00 0.00 O ATOM 0 H GLY A 19 21.838 26.332 25.003 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.291 23.762 25.186 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.858 24.623 23.722 1.00 0.00 H new ATOM 295 N LYS A 20 25.632 24.610 24.772 1.00 0.00 N ATOM 296 CA LYS A 20 27.062 24.979 24.793 1.00 0.00 C ATOM 297 C LYS A 20 27.870 24.142 23.790 1.00 0.00 C ATOM 298 O LYS A 20 27.501 23.012 23.471 1.00 0.00 O ATOM 299 CB LYS A 20 27.645 24.775 26.209 1.00 0.00 C ATOM 300 CG LYS A 20 26.910 25.500 27.344 1.00 0.00 C ATOM 301 CD LYS A 20 26.977 27.029 27.249 1.00 0.00 C ATOM 302 CE LYS A 20 26.152 27.601 28.402 1.00 0.00 C ATOM 303 NZ LYS A 20 25.947 29.062 28.290 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.509 23.598 24.788 1.00 0.00 H new ATOM 0 HA LYS A 20 27.135 26.029 24.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.651 23.707 26.429 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.684 25.105 26.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.865 25.191 27.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.334 25.186 28.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.010 27.371 27.311 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.585 27.371 26.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.182 27.104 28.431 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.652 27.380 29.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.382 29.396 29.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.869 29.543 28.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.445 29.275 27.404 1.00 0.00 H new ATOM 317 N CYS A 21 28.997 24.676 23.328 1.00 0.00 N ATOM 318 CA CYS A 21 29.943 23.981 22.454 1.00 0.00 C ATOM 319 C CYS A 21 30.938 23.106 23.242 1.00 0.00 C ATOM 320 O CYS A 21 31.477 23.508 24.282 1.00 0.00 O ATOM 321 CB CYS A 21 30.671 25.018 21.586 1.00 0.00 C ATOM 322 SG CYS A 21 32.125 24.422 20.675 1.00 0.00 S ATOM 0 H CYS A 21 29.287 25.627 23.555 1.00 0.00 H new ATOM 0 HA CYS A 21 29.386 23.296 21.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.959 25.424 20.867 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.982 25.843 22.227 1.00 0.00 H new ATOM 327 N ILE A 22 31.233 21.923 22.695 1.00 0.00 N ATOM 328 CA ILE A 22 32.278 20.997 23.155 1.00 0.00 C ATOM 329 C ILE A 22 33.182 20.589 21.971 1.00 0.00 C ATOM 330 O ILE A 22 33.141 19.473 21.445 1.00 0.00 O ATOM 331 CB ILE A 22 31.655 19.870 24.019 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.727 18.912 24.580 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.536 19.081 23.318 1.00 0.00 C ATOM 334 CD1 ILE A 22 32.309 18.279 25.915 1.00 0.00 C ATOM 0 H ILE A 22 30.729 21.567 21.883 1.00 0.00 H new ATOM 0 HA ILE A 22 32.974 21.474 23.845 1.00 0.00 H new ATOM 0 HB ILE A 22 31.182 20.392 24.851 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.921 18.124 23.853 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.661 19.457 24.717 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.156 18.313 23.991 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.727 19.759 23.047 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.931 18.611 22.418 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.098 17.614 26.265 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.141 19.063 26.653 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.390 17.709 25.776 1.00 0.00 H new ATOM 346 N GLY A 23 33.972 21.562 21.500 1.00 0.00 N ATOM 347 CA GLY A 23 34.979 21.447 20.435 1.00 0.00 C ATOM 348 C GLY A 23 34.429 21.369 19.008 1.00 0.00 C ATOM 349 O GLY A 23 34.799 22.174 18.152 1.00 0.00 O ATOM 0 H GLY A 23 33.923 22.509 21.875 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.650 22.304 20.500 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.580 20.557 20.623 1.00 0.00 H new ATOM 353 N GLU A 24 33.535 20.413 18.749 1.00 0.00 N ATOM 354 CA GLU A 24 32.860 20.206 17.453 1.00 0.00 C ATOM 355 C GLU A 24 31.381 19.789 17.600 1.00 0.00 C ATOM 356 O GLU A 24 30.690 19.614 16.593 1.00 0.00 O ATOM 357 CB GLU A 24 33.612 19.145 16.613 1.00 0.00 C ATOM 358 CG GLU A 24 35.084 19.482 16.323 1.00 0.00 C ATOM 359 CD GLU A 24 35.847 18.392 15.557 1.00 0.00 C ATOM 360 OE1 GLU A 24 35.253 17.591 14.791 1.00 0.00 O ATOM 361 OE2 GLU A 24 37.091 18.338 15.734 1.00 0.00 O1- ATOM 0 H GLU A 24 33.247 19.736 19.455 1.00 0.00 H new ATOM 0 HA GLU A 24 32.878 21.170 16.944 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.568 18.189 17.136 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.090 19.014 15.665 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.126 20.408 15.750 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.594 19.669 17.268 1.00 0.00 H new ATOM 368 N ALA A 25 30.888 19.626 18.832 1.00 0.00 N ATOM 369 CA ALA A 25 29.582 19.049 19.162 1.00 0.00 C ATOM 370 C ALA A 25 28.833 19.863 20.240 1.00 0.00 C ATOM 371 O ALA A 25 29.326 20.889 20.722 1.00 0.00 O ATOM 372 CB ALA A 25 29.817 17.583 19.565 1.00 0.00 C ATOM 0 H ALA A 25 31.411 19.905 19.662 1.00 0.00 H new ATOM 0 HA ALA A 25 28.922 19.087 18.295 1.00 0.00 H new ATOM 0 HB1 ALA A 25 28.864 17.118 19.819 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.273 17.046 18.733 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.481 17.545 20.429 1.00 0.00 H new ATOM 378 N CYS A 26 27.621 19.430 20.590 1.00 0.00 N ATOM 379 CA CYS A 26 26.712 20.081 21.538 1.00 0.00 C ATOM 380 C CYS A 26 26.764 19.471 22.956 1.00 0.00 C ATOM 381 O CYS A 26 26.951 18.260 23.107 1.00 0.00 O ATOM 382 CB CYS A 26 25.303 20.005 20.935 1.00 0.00 C ATOM 383 SG CYS A 26 23.968 20.743 21.906 1.00 0.00 S ATOM 0 H CYS A 26 27.226 18.574 20.202 1.00 0.00 H new ATOM 0 HA CYS A 26 27.020 21.117 21.680 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.323 20.490 19.959 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.061 18.956 20.765 1.00 0.00 H new ATOM 388 N LYS A 27 26.554 20.311 23.981 1.00 0.00 N ATOM 389 CA LYS A 27 26.433 19.980 25.416 1.00 0.00 C ATOM 390 C LYS A 27 25.331 20.842 26.048 1.00 0.00 C ATOM 391 O LYS A 27 25.403 22.063 25.933 1.00 0.00 O ATOM 392 CB LYS A 27 27.792 20.221 26.080 1.00 0.00 C ATOM 393 CG LYS A 27 27.789 19.899 27.588 1.00 0.00 C ATOM 394 CD LYS A 27 29.242 19.901 28.083 1.00 0.00 C ATOM 395 CE LYS A 27 29.451 19.420 29.527 1.00 0.00 C ATOM 396 NZ LYS A 27 28.745 20.234 30.544 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.457 21.314 23.821 1.00 0.00 H new ATOM 0 HA LYS A 27 26.155 18.935 25.556 1.00 0.00 H new ATOM 0 HB2 LYS A 27 28.546 19.610 25.585 1.00 0.00 H new ATOM 0 HB3 LYS A 27 28.081 21.262 25.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.201 20.637 28.133 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.328 18.928 27.768 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.834 19.271 27.420 1.00 0.00 H new ATOM 0 HD3 LYS A 27 29.636 20.914 27.996 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.114 18.386 29.607 1.00 0.00 H new ATOM 0 HE3 LYS A 27 30.518 19.425 29.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.935 19.848 31.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 29.082 21.217 30.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.722 20.210 30.359 1.00 0.00 H new ATOM 410 N CYS A 28 24.339 20.258 26.723 1.00 0.00 N ATOM 411 CA CYS A 28 23.247 21.030 27.337 1.00 0.00 C ATOM 412 C CYS A 28 23.446 21.250 28.849 1.00 0.00 C ATOM 413 O CYS A 28 23.872 20.329 29.559 1.00 0.00 O ATOM 414 CB CYS A 28 21.894 20.359 27.075 1.00 0.00 C ATOM 415 SG CYS A 28 21.509 19.927 25.360 1.00 0.00 S ATOM 0 H CYS A 28 24.266 19.250 26.861 1.00 0.00 H new ATOM 0 HA CYS A 28 23.261 22.013 26.866 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.846 19.449 27.673 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.110 21.022 27.441 1.00 0.00 H new ATOM 420 N VAL A 29 23.081 22.432 29.366 1.00 0.00 N ATOM 421 CA VAL A 29 23.183 22.812 30.792 1.00 0.00 C ATOM 422 C VAL A 29 21.964 23.633 31.271 1.00 0.00 C ATOM 423 O VAL A 29 21.457 24.466 30.520 1.00 0.00 O ATOM 424 CB VAL A 29 24.491 23.577 31.094 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.735 22.716 30.846 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.634 24.886 30.303 1.00 0.00 C ATOM 0 H VAL A 29 22.693 23.178 28.788 1.00 0.00 H new ATOM 0 HA VAL A 29 23.196 21.876 31.350 1.00 0.00 H new ATOM 0 HB VAL A 29 24.421 23.825 32.153 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.630 23.296 31.072 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.702 21.835 31.488 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.759 22.403 29.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.575 25.369 30.566 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.623 24.669 29.235 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.805 25.551 30.546 1.00 0.00 H new ATOM 436 N PRO A 30 21.474 23.443 32.515 1.00 0.00 N ATOM 437 CA PRO A 30 20.220 24.039 33.016 1.00 0.00 C ATOM 438 C PRO A 30 20.276 25.545 33.342 1.00 0.00 C ATOM 439 O PRO A 30 19.283 26.110 33.810 1.00 0.00 O ATOM 440 CB PRO A 30 19.896 23.234 34.278 1.00 0.00 C ATOM 441 CG PRO A 30 21.265 22.831 34.815 1.00 0.00 C ATOM 442 CD PRO A 30 22.039 22.556 33.527 1.00 0.00 C ATOM 0 HA PRO A 30 19.462 23.986 32.234 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.342 23.832 35.002 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.283 22.362 34.050 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.722 23.625 35.405 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.210 21.950 35.455 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.103 22.749 33.664 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.940 21.512 33.229 1.00 0.00 H new ATOM 450 N TYR A 31 21.432 26.176 33.142 1.00 0.00 N ATOM 451 CA TYR A 31 21.757 27.559 33.524 1.00 0.00 C ATOM 452 C TYR A 31 21.339 28.588 32.456 1.00 0.00 C ATOM 453 O TYR A 31 22.190 29.350 31.950 1.00 0.00 O ATOM 454 CB TYR A 31 23.250 27.606 33.911 1.00 0.00 C ATOM 455 CG TYR A 31 23.693 26.481 34.841 1.00 0.00 C ATOM 456 CD1 TYR A 31 24.638 25.534 34.402 1.00 0.00 C ATOM 457 CD2 TYR A 31 23.117 26.341 36.119 1.00 0.00 C ATOM 458 CE1 TYR A 31 24.971 24.430 35.213 1.00 0.00 C ATOM 459 CE2 TYR A 31 23.456 25.244 36.940 1.00 0.00 C ATOM 460 CZ TYR A 31 24.370 24.270 36.480 1.00 0.00 C ATOM 461 OH TYR A 31 24.673 23.184 37.240 1.00 0.00 O ATOM 462 OXT TYR A 31 20.129 28.629 32.127 1.00 0.00 O1- ATOM 0 H TYR A 31 22.216 25.713 32.682 1.00 0.00 H new ATOM 0 HA TYR A 31 21.169 27.858 34.392 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.850 27.568 33.002 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.459 28.562 34.391 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.111 25.654 33.438 1.00 0.00 H new ATOM 0 HD2 TYR A 31 22.411 27.078 36.473 1.00 0.00 H new ATOM 0 HE1 TYR A 31 25.689 23.703 34.863 1.00 0.00 H new ATOM 0 HE2 TYR A 31 23.016 25.149 37.922 1.00 0.00 H new ATOM 0 HH TYR A 31 24.175 23.226 38.083 1.00 0.00 H new TER 472 TYR A 31