USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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+ -107:sc= 1.2 (180deg=0.00534) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 11 SER OG : rot -39:sc= 0.264 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00258 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.06 (180deg=1.06) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.736 27.219 25.856 1.00 0.00 N ATOM 2 CA ALA A 1 14.873 26.305 26.103 1.00 0.00 C ATOM 3 C ALA A 1 14.742 24.963 25.363 1.00 0.00 C ATOM 4 O ALA A 1 15.641 24.599 24.602 1.00 0.00 O ATOM 5 CB ALA A 1 15.097 26.088 27.602 1.00 0.00 C ATOM 0 H1 ALA A 1 14.042 27.992 25.231 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.961 26.694 25.404 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.406 27.614 26.759 1.00 0.00 H new ATOM 0 HA ALA A 1 15.753 26.798 25.691 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.939 25.412 27.750 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.311 27.044 28.080 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.201 25.653 28.045 1.00 0.00 H new ATOM 13 N PHE A 2 13.664 24.196 25.574 1.00 0.00 N ATOM 14 CA PHE A 2 13.446 22.893 24.926 1.00 0.00 C ATOM 15 C PHE A 2 13.046 23.031 23.441 1.00 0.00 C ATOM 16 O PHE A 2 12.503 24.058 23.023 1.00 0.00 O ATOM 17 CB PHE A 2 12.418 22.081 25.732 1.00 0.00 C ATOM 18 CG PHE A 2 12.278 20.643 25.263 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.258 19.691 25.603 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.197 20.262 24.447 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.160 18.374 25.122 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.103 18.946 23.961 1.00 0.00 C ATOM 23 CZ PHE A 2 12.086 17.999 24.298 1.00 0.00 C ATOM 0 H PHE A 2 12.910 24.465 26.206 1.00 0.00 H new ATOM 0 HA PHE A 2 14.392 22.351 24.923 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.707 22.085 26.783 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.447 22.572 25.666 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.087 19.973 26.235 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.435 20.984 24.193 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.914 17.647 25.387 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.275 18.662 23.328 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.016 16.988 23.925 1.00 0.00 H new ATOM 33 N CYS A 3 13.340 22.019 22.621 1.00 0.00 N ATOM 34 CA CYS A 3 13.087 22.049 21.177 1.00 0.00 C ATOM 35 C CYS A 3 12.749 20.663 20.608 1.00 0.00 C ATOM 36 O CYS A 3 13.195 19.641 21.135 1.00 0.00 O ATOM 37 CB CYS A 3 14.277 22.714 20.465 1.00 0.00 C ATOM 38 SG CYS A 3 13.954 24.286 19.632 1.00 0.00 S ATOM 0 H CYS A 3 13.764 21.149 22.942 1.00 0.00 H new ATOM 0 HA CYS A 3 12.197 22.650 20.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.066 22.875 21.200 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.667 22.012 19.727 1.00 0.00 H new ATOM 43 N ASN A 4 12.091 20.620 19.444 1.00 0.00 N ATOM 44 CA ASN A 4 12.301 19.538 18.470 1.00 0.00 C ATOM 45 C ASN A 4 13.701 19.739 17.866 1.00 0.00 C ATOM 46 O ASN A 4 13.870 20.370 16.822 1.00 0.00 O ATOM 47 CB ASN A 4 11.185 19.537 17.408 1.00 0.00 C ATOM 48 CG ASN A 4 9.811 19.151 17.938 1.00 0.00 C ATOM 49 OD1 ASN A 4 9.661 18.435 18.927 1.00 0.00 O ATOM 50 ND2 ASN A 4 8.780 19.624 17.282 1.00 0.00 N ATOM 0 H ASN A 4 11.409 21.320 19.152 1.00 0.00 H new ATOM 0 HA ASN A 4 12.252 18.558 18.945 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.123 20.530 16.963 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.460 18.847 16.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.834 19.400 17.589 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.924 20.216 16.464 1.00 0.00 H new ATOM 57 N LEU A 5 14.728 19.332 18.612 1.00 0.00 N ATOM 58 CA LEU A 5 16.109 19.795 18.444 1.00 0.00 C ATOM 59 C LEU A 5 16.770 19.298 17.156 1.00 0.00 C ATOM 60 O LEU A 5 17.604 20.011 16.604 1.00 0.00 O ATOM 61 CB LEU A 5 16.903 19.369 19.686 1.00 0.00 C ATOM 62 CG LEU A 5 16.584 20.245 20.906 1.00 0.00 C ATOM 63 CD1 LEU A 5 17.008 19.527 22.187 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.362 21.564 20.850 1.00 0.00 C ATOM 0 H LEU A 5 14.622 18.655 19.368 1.00 0.00 H new ATOM 0 HA LEU A 5 16.100 20.881 18.346 1.00 0.00 H new ATOM 0 HB2 LEU A 5 16.679 18.328 19.919 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.970 19.424 19.470 1.00 0.00 H new ATOM 0 HG LEU A 5 15.511 20.439 20.898 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.779 20.154 23.049 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.468 18.584 22.271 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.080 19.330 22.156 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.119 22.167 21.725 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.432 21.355 20.839 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.089 22.109 19.946 1.00 0.00 H new ATOM 76 N ARG A 6 16.339 18.138 16.655 1.00 0.00 N ATOM 77 CA ARG A 6 16.739 17.484 15.390 1.00 0.00 C ATOM 78 C ARG A 6 17.166 18.434 14.262 1.00 0.00 C ATOM 79 O ARG A 6 18.277 18.313 13.752 1.00 0.00 O ATOM 80 CB ARG A 6 15.621 16.517 14.936 1.00 0.00 C ATOM 81 CG ARG A 6 14.209 17.134 14.826 1.00 0.00 C ATOM 82 CD ARG A 6 13.211 16.180 14.157 1.00 0.00 C ATOM 83 NE ARG A 6 11.890 16.812 13.962 1.00 0.00 N ATOM 84 CZ ARG A 6 11.550 17.726 13.065 1.00 0.00 C ATOM 85 NH1 ARG A 6 12.377 18.206 12.178 1.00 0.00 N ATOM 86 NH2 ARG A 6 10.344 18.198 13.061 1.00 0.00 N ATOM 0 H ARG A 6 15.647 17.582 17.157 1.00 0.00 H new ATOM 0 HA ARG A 6 17.651 16.929 15.611 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.894 16.104 13.965 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.580 15.683 15.637 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.849 17.394 15.822 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.263 18.061 14.254 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.606 15.859 13.193 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.098 15.285 14.769 1.00 0.00 H new ATOM 0 HE ARG A 6 11.150 16.508 14.595 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.342 17.878 12.151 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.058 18.909 11.511 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.664 17.866 13.745 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.074 18.902 12.374 1.00 0.00 H new ATOM 100 N ARG A 7 16.339 19.438 13.935 1.00 0.00 N ATOM 101 CA ARG A 7 16.561 20.407 12.840 1.00 0.00 C ATOM 102 C ARG A 7 17.781 21.317 13.013 1.00 0.00 C ATOM 103 O ARG A 7 18.397 21.749 12.036 1.00 0.00 O ATOM 104 CB ARG A 7 15.263 21.161 12.524 1.00 0.00 C ATOM 105 CG ARG A 7 14.318 21.556 13.668 1.00 0.00 C ATOM 106 CD ARG A 7 14.906 22.593 14.632 1.00 0.00 C ATOM 107 NE ARG A 7 13.978 23.717 14.791 1.00 0.00 N ATOM 108 CZ ARG A 7 12.993 23.861 15.663 1.00 0.00 C ATOM 109 NH1 ARG A 7 12.723 22.964 16.565 1.00 0.00 N ATOM 110 NH2 ARG A 7 12.242 24.919 15.636 1.00 0.00 N ATOM 0 H ARG A 7 15.468 19.607 14.439 1.00 0.00 H new ATOM 0 HA ARG A 7 16.832 19.823 11.961 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.537 22.075 11.997 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.692 20.549 11.826 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.395 21.952 13.243 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.052 20.661 14.231 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.100 22.132 15.600 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.863 22.952 14.253 1.00 0.00 H new ATOM 0 HE ARG A 7 14.109 24.493 14.142 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.280 22.111 16.619 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.955 23.114 17.219 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.409 25.646 14.940 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.484 25.024 16.311 1.00 0.00 H new ATOM 124 N CYS A 8 18.142 21.534 14.266 1.00 0.00 N ATOM 125 CA CYS A 8 19.343 22.236 14.727 1.00 0.00 C ATOM 126 C CYS A 8 20.530 21.266 14.949 1.00 0.00 C ATOM 127 O CYS A 8 21.600 21.444 14.370 1.00 0.00 O ATOM 128 CB CYS A 8 18.942 23.016 15.991 1.00 0.00 C ATOM 129 SG CYS A 8 20.105 24.264 16.592 1.00 0.00 S ATOM 0 H CYS A 8 17.571 21.206 15.045 1.00 0.00 H new ATOM 0 HA CYS A 8 19.708 22.931 13.971 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.989 23.507 15.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.773 22.297 16.793 1.00 0.00 H new ATOM 134 N GLU A 9 20.327 20.194 15.729 1.00 0.00 N ATOM 135 CA GLU A 9 21.339 19.167 16.055 1.00 0.00 C ATOM 136 C GLU A 9 22.007 18.532 14.823 1.00 0.00 C ATOM 137 O GLU A 9 23.237 18.468 14.739 1.00 0.00 O ATOM 138 CB GLU A 9 20.658 18.047 16.865 1.00 0.00 C ATOM 139 CG GLU A 9 20.370 18.427 18.324 1.00 0.00 C ATOM 140 CD GLU A 9 21.532 18.049 19.249 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.696 18.387 18.942 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.304 17.355 20.264 1.00 0.00 O ATOM 0 H GLU A 9 19.425 20.008 16.167 1.00 0.00 H new ATOM 0 HA GLU A 9 22.125 19.672 16.617 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.721 17.777 16.378 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.293 17.161 16.848 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.186 19.499 18.391 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.461 17.926 18.658 1.00 0.00 H new ATOM 149 N LEU A 10 21.215 18.096 13.837 1.00 0.00 N ATOM 150 CA LEU A 10 21.664 17.288 12.691 1.00 0.00 C ATOM 151 C LEU A 10 22.288 18.123 11.552 1.00 0.00 C ATOM 152 O LEU A 10 22.336 17.699 10.391 1.00 0.00 O ATOM 153 CB LEU A 10 20.517 16.363 12.231 1.00 0.00 C ATOM 154 CG LEU A 10 19.979 15.410 13.321 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.803 14.598 12.775 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.041 14.421 13.812 1.00 0.00 C ATOM 0 H LEU A 10 20.216 18.300 13.811 1.00 0.00 H new ATOM 0 HA LEU A 10 22.490 16.659 13.021 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.694 16.980 11.869 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.865 15.768 11.387 1.00 0.00 H new ATOM 0 HG LEU A 10 19.672 16.040 14.156 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.431 13.929 13.551 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.006 15.274 12.466 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.133 14.011 11.918 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.610 13.775 14.577 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.386 13.813 12.976 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.883 14.971 14.233 1.00 0.00 H new ATOM 168 N SER A 11 22.756 19.326 11.893 1.00 0.00 N ATOM 169 CA SER A 11 23.633 20.178 11.083 1.00 0.00 C ATOM 170 C SER A 11 24.859 20.701 11.864 1.00 0.00 C ATOM 171 O SER A 11 25.701 21.416 11.314 1.00 0.00 O ATOM 172 CB SER A 11 22.800 21.324 10.510 1.00 0.00 C ATOM 173 OG SER A 11 23.521 21.963 9.482 1.00 0.00 O ATOM 0 H SER A 11 22.522 19.755 12.788 1.00 0.00 H new ATOM 0 HA SER A 11 24.047 19.577 10.274 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.855 20.942 10.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.557 22.039 11.296 1.00 0.00 H new ATOM 0 HG SER A 11 24.467 22.019 9.732 1.00 0.00 H new ATOM 179 N CYS A 12 24.991 20.341 13.148 1.00 0.00 N ATOM 180 CA CYS A 12 26.067 20.799 14.037 1.00 0.00 C ATOM 181 C CYS A 12 26.933 19.634 14.555 1.00 0.00 C ATOM 182 O CYS A 12 28.147 19.796 14.706 1.00 0.00 O ATOM 183 CB CYS A 12 25.440 21.643 15.164 1.00 0.00 C ATOM 184 SG CYS A 12 24.811 23.246 14.579 1.00 0.00 S ATOM 0 H CYS A 12 24.337 19.708 13.608 1.00 0.00 H new ATOM 0 HA CYS A 12 26.763 21.426 13.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.624 21.082 15.620 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.185 21.812 15.942 1.00 0.00 H new ATOM 189 N ARG A 13 26.368 18.432 14.738 1.00 0.00 N ATOM 190 CA ARG A 13 27.113 17.267 15.261 1.00 0.00 C ATOM 191 C ARG A 13 28.197 16.739 14.315 1.00 0.00 C ATOM 192 O ARG A 13 29.174 16.161 14.797 1.00 0.00 O ATOM 193 CB ARG A 13 26.122 16.177 15.694 1.00 0.00 C ATOM 194 CG ARG A 13 25.441 16.573 17.013 1.00 0.00 C ATOM 195 CD ARG A 13 24.449 15.501 17.459 1.00 0.00 C ATOM 196 NE ARG A 13 23.886 15.827 18.778 1.00 0.00 N ATOM 197 CZ ARG A 13 24.055 15.189 19.918 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.963 14.273 20.092 1.00 0.00 N ATOM 199 NH2 ARG A 13 23.297 15.474 20.931 1.00 0.00 N ATOM 0 H ARG A 13 25.389 18.236 14.531 1.00 0.00 H new ATOM 0 HA ARG A 13 27.673 17.604 16.133 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.371 16.029 14.918 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.644 15.228 15.816 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.195 16.720 17.786 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.923 17.524 16.888 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.646 15.415 16.727 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.947 14.533 17.501 1.00 0.00 H new ATOM 0 HE ARG A 13 23.288 16.653 18.815 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.585 14.019 19.325 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.052 13.809 20.996 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.575 16.189 20.842 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.423 14.983 21.816 1.00 0.00 H new ATOM 213 N SER A 14 28.092 16.985 13.011 1.00 0.00 N ATOM 214 CA SER A 14 29.152 16.734 12.021 1.00 0.00 C ATOM 215 C SER A 14 30.405 17.587 12.256 1.00 0.00 C ATOM 216 O SER A 14 31.516 17.057 12.234 1.00 0.00 O ATOM 217 CB SER A 14 28.611 16.968 10.606 1.00 0.00 C ATOM 218 OG SER A 14 27.957 18.223 10.509 1.00 0.00 O ATOM 0 H SER A 14 27.246 17.375 12.596 1.00 0.00 H new ATOM 0 HA SER A 14 29.455 15.693 12.136 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.431 16.925 9.889 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.915 16.171 10.343 1.00 0.00 H new ATOM 0 HG SER A 14 27.623 18.348 9.596 1.00 0.00 H new ATOM 224 N LEU A 15 30.241 18.875 12.580 1.00 0.00 N ATOM 225 CA LEU A 15 31.343 19.799 12.902 1.00 0.00 C ATOM 226 C LEU A 15 31.975 19.533 14.283 1.00 0.00 C ATOM 227 O LEU A 15 33.109 19.961 14.530 1.00 0.00 O ATOM 228 CB LEU A 15 30.813 21.244 12.895 1.00 0.00 C ATOM 229 CG LEU A 15 30.285 21.786 11.562 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.572 23.117 11.794 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.421 22.023 10.568 1.00 0.00 C ATOM 0 H LEU A 15 29.322 19.316 12.628 1.00 0.00 H new ATOM 0 HA LEU A 15 32.111 19.642 12.145 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.011 21.314 13.630 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.615 21.900 13.234 1.00 0.00 H new ATOM 0 HG LEU A 15 29.600 21.044 11.153 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.198 23.500 10.844 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.738 22.968 12.479 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.271 23.834 12.224 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.012 22.407 9.633 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.122 22.747 10.983 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.940 21.084 10.378 1.00 0.00 H new ATOM 243 N GLY A 16 31.231 18.869 15.174 1.00 0.00 N ATOM 244 CA GLY A 16 31.579 18.670 16.585 1.00 0.00 C ATOM 245 C GLY A 16 30.882 19.632 17.557 1.00 0.00 C ATOM 246 O GLY A 16 31.360 19.798 18.677 1.00 0.00 O ATOM 0 H GLY A 16 30.340 18.441 14.924 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.330 17.647 16.866 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.658 18.778 16.698 1.00 0.00 H new ATOM 250 N LEU A 17 29.780 20.283 17.161 1.00 0.00 N ATOM 251 CA LEU A 17 28.958 21.135 18.038 1.00 0.00 C ATOM 252 C LEU A 17 27.644 20.419 18.410 1.00 0.00 C ATOM 253 O LEU A 17 27.224 19.490 17.724 1.00 0.00 O ATOM 254 CB LEU A 17 28.707 22.557 17.462 1.00 0.00 C ATOM 255 CG LEU A 17 29.193 22.896 16.041 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.548 24.192 15.558 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.704 23.106 15.965 1.00 0.00 C ATOM 0 H LEU A 17 29.427 20.233 16.206 1.00 0.00 H new ATOM 0 HA LEU A 17 29.532 21.296 18.951 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.632 22.736 17.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.168 23.272 18.144 1.00 0.00 H new ATOM 0 HG LEU A 17 28.914 22.043 15.422 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.900 24.421 14.552 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.464 24.077 15.546 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.819 25.006 16.231 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.987 23.342 14.939 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.990 23.930 16.619 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.214 22.197 16.282 1.00 0.00 H new ATOM 269 N LEU A 18 26.967 20.876 19.465 1.00 0.00 N ATOM 270 CA LEU A 18 25.587 20.475 19.791 1.00 0.00 C ATOM 271 C LEU A 18 24.598 21.543 19.347 1.00 0.00 C ATOM 272 O LEU A 18 24.938 22.722 19.321 1.00 0.00 O ATOM 273 CB LEU A 18 25.408 20.237 21.298 1.00 0.00 C ATOM 274 CG LEU A 18 26.271 19.119 21.880 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.953 18.947 23.368 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.060 17.773 21.190 1.00 0.00 C ATOM 0 H LEU A 18 27.362 21.543 20.128 1.00 0.00 H new ATOM 0 HA LEU A 18 25.394 19.544 19.259 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.634 21.163 21.827 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.361 20.006 21.493 1.00 0.00 H new ATOM 0 HG LEU A 18 27.308 19.417 21.722 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.569 18.149 23.782 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.163 19.878 23.895 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.900 18.691 23.488 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.703 17.023 21.651 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.018 17.471 21.293 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.309 17.863 20.133 1.00 0.00 H new ATOM 288 N GLY A 19 23.367 21.122 19.077 1.00 0.00 N ATOM 289 CA GLY A 19 22.218 21.990 18.800 1.00 0.00 C ATOM 290 C GLY A 19 21.347 22.224 20.042 1.00 0.00 C ATOM 291 O GLY A 19 21.035 21.275 20.768 1.00 0.00 O ATOM 0 H GLY A 19 23.129 20.131 19.043 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.573 22.949 18.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.611 21.544 18.013 1.00 0.00 H new ATOM 295 N LYS A 20 20.952 23.483 20.272 1.00 0.00 N ATOM 296 CA LYS A 20 20.135 24.004 21.390 1.00 0.00 C ATOM 297 C LYS A 20 19.174 25.104 20.887 1.00 0.00 C ATOM 298 O LYS A 20 19.258 25.532 19.737 1.00 0.00 O ATOM 299 CB LYS A 20 21.067 24.550 22.500 1.00 0.00 C ATOM 300 CG LYS A 20 22.068 23.544 23.109 1.00 0.00 C ATOM 301 CD LYS A 20 21.397 22.376 23.849 1.00 0.00 C ATOM 302 CE LYS A 20 22.448 21.376 24.356 1.00 0.00 C ATOM 303 NZ LYS A 20 21.811 20.166 24.931 1.00 0.00 N ATOM 0 H LYS A 20 21.215 24.231 19.630 1.00 0.00 H new ATOM 0 HA LYS A 20 19.532 23.196 21.804 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.631 25.389 22.092 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.446 24.945 23.304 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.698 23.145 22.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.724 24.072 23.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 20.816 22.757 24.689 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.699 21.870 23.182 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.104 21.088 23.535 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.073 21.854 25.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.547 19.511 25.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.204 20.440 25.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.235 19.698 24.203 1.00 0.00 H new ATOM 317 N CYS A 21 18.262 25.590 21.730 1.00 0.00 N ATOM 318 CA CYS A 21 17.309 26.659 21.384 1.00 0.00 C ATOM 319 C CYS A 21 17.136 27.679 22.519 1.00 0.00 C ATOM 320 O CYS A 21 17.182 27.310 23.696 1.00 0.00 O ATOM 321 CB CYS A 21 15.942 26.039 21.055 1.00 0.00 C ATOM 322 SG CYS A 21 15.809 25.123 19.495 1.00 0.00 S ATOM 0 H CYS A 21 18.159 25.251 22.687 1.00 0.00 H new ATOM 0 HA CYS A 21 17.713 27.187 20.520 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.671 25.365 21.868 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.201 26.838 21.043 1.00 0.00 H new ATOM 327 N ILE A 22 16.853 28.943 22.174 1.00 0.00 N ATOM 328 CA ILE A 22 16.261 29.891 23.142 1.00 0.00 C ATOM 329 C ILE A 22 14.735 29.746 23.158 1.00 0.00 C ATOM 330 O ILE A 22 14.160 29.455 24.205 1.00 0.00 O ATOM 331 CB ILE A 22 16.753 31.344 22.947 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.296 31.456 22.954 1.00 0.00 C ATOM 333 CG2 ILE A 22 16.145 32.280 24.005 1.00 0.00 C ATOM 334 CD1 ILE A 22 19.008 30.959 24.222 1.00 0.00 C ATOM 0 H ILE A 22 17.020 29.333 21.247 1.00 0.00 H new ATOM 0 HA ILE A 22 16.619 29.628 24.137 1.00 0.00 H new ATOM 0 HB ILE A 22 16.411 31.656 21.960 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.684 30.897 22.102 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.564 32.501 22.798 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.508 33.295 23.844 1.00 0.00 H new ATOM 0 HG22 ILE A 22 15.058 32.266 23.922 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.437 31.943 25.000 1.00 0.00 H new ATOM 0 HD11 ILE A 22 20.084 31.088 24.109 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.662 31.532 25.082 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.783 29.903 24.375 1.00 0.00 H new ATOM 346 N GLY A 23 14.109 29.832 21.983 1.00 0.00 N ATOM 347 CA GLY A 23 12.742 29.370 21.711 1.00 0.00 C ATOM 348 C GLY A 23 12.735 28.333 20.588 1.00 0.00 C ATOM 349 O GLY A 23 12.426 27.165 20.822 1.00 0.00 O ATOM 0 H GLY A 23 14.555 30.241 21.162 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.313 28.937 22.615 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.115 30.217 21.434 1.00 0.00 H new ATOM 353 N GLU A 24 13.158 28.753 19.396 1.00 0.00 N ATOM 354 CA GLU A 24 13.231 27.939 18.157 1.00 0.00 C ATOM 355 C GLU A 24 14.287 28.418 17.137 1.00 0.00 C ATOM 356 O GLU A 24 14.565 27.743 16.148 1.00 0.00 O ATOM 357 CB GLU A 24 11.854 27.908 17.458 1.00 0.00 C ATOM 358 CG GLU A 24 10.873 26.945 18.135 1.00 0.00 C ATOM 359 CD GLU A 24 9.610 26.731 17.301 1.00 0.00 C ATOM 360 OE1 GLU A 24 9.585 25.785 16.473 1.00 0.00 O ATOM 361 OE2 GLU A 24 8.617 27.469 17.512 1.00 0.00 O ATOM 0 H GLU A 24 13.476 29.711 19.248 1.00 0.00 H new ATOM 0 HA GLU A 24 13.535 26.946 18.487 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.429 28.912 17.455 1.00 0.00 H new ATOM 0 HB3 GLU A 24 11.986 27.615 16.416 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.364 25.986 18.302 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.598 27.337 19.114 1.00 0.00 H new ATOM 368 N GLU A 25 14.934 29.556 17.370 1.00 0.00 N ATOM 369 CA GLU A 25 15.855 30.274 16.470 1.00 0.00 C ATOM 370 C GLU A 25 17.274 29.676 16.371 1.00 0.00 C ATOM 371 O GLU A 25 18.204 30.353 15.927 1.00 0.00 O ATOM 372 CB GLU A 25 15.847 31.772 16.853 1.00 0.00 C ATOM 373 CG GLU A 25 16.652 32.129 18.117 1.00 0.00 C ATOM 374 CD GLU A 25 16.450 31.168 19.291 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.287 30.969 19.720 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.450 30.575 19.751 1.00 0.00 O ATOM 0 H GLU A 25 14.825 30.044 18.259 1.00 0.00 H new ATOM 0 HA GLU A 25 15.484 30.153 15.452 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.242 32.347 16.015 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.814 32.088 16.998 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.712 32.154 17.863 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.377 33.134 18.436 1.00 0.00 H new ATOM 383 N CYS A 26 17.406 28.429 16.832 1.00 0.00 N ATOM 384 CA CYS A 26 18.562 27.527 16.848 1.00 0.00 C ATOM 385 C CYS A 26 19.927 28.163 17.194 1.00 0.00 C ATOM 386 O CYS A 26 20.519 28.938 16.433 1.00 0.00 O ATOM 387 CB CYS A 26 18.598 26.740 15.523 1.00 0.00 C ATOM 388 SG CYS A 26 20.067 25.723 15.170 1.00 0.00 S ATOM 0 H CYS A 26 16.601 27.970 17.257 1.00 0.00 H new ATOM 0 HA CYS A 26 18.408 26.854 17.691 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.726 26.086 15.500 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.483 27.454 14.708 1.00 0.00 H new ATOM 393 N LYS A 27 20.477 27.737 18.332 1.00 0.00 N ATOM 394 CA LYS A 27 21.861 27.974 18.772 1.00 0.00 C ATOM 395 C LYS A 27 22.670 26.687 18.580 1.00 0.00 C ATOM 396 O LYS A 27 22.133 25.603 18.807 1.00 0.00 O ATOM 397 CB LYS A 27 21.883 28.382 20.261 1.00 0.00 C ATOM 398 CG LYS A 27 21.073 29.640 20.625 1.00 0.00 C ATOM 399 CD LYS A 27 21.709 30.936 20.101 1.00 0.00 C ATOM 400 CE LYS A 27 20.915 32.182 20.525 1.00 0.00 C ATOM 401 NZ LYS A 27 19.618 32.289 19.813 1.00 0.00 N ATOM 0 H LYS A 27 19.946 27.189 19.009 1.00 0.00 H new ATOM 0 HA LYS A 27 22.297 28.780 18.181 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.506 27.547 20.852 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.919 28.542 20.559 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.066 29.547 20.220 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.976 29.702 21.709 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.731 31.014 20.473 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.767 30.897 19.013 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.736 32.148 21.600 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.510 33.074 20.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.117 33.143 20.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.788 32.348 18.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.038 31.451 20.020 1.00 0.00 H new ATOM 415 N CYS A 28 23.957 26.778 18.251 1.00 0.00 N ATOM 416 CA CYS A 28 24.876 25.651 18.399 1.00 0.00 C ATOM 417 C CYS A 28 26.130 26.050 19.166 1.00 0.00 C ATOM 418 O CYS A 28 26.532 27.215 19.176 1.00 0.00 O ATOM 419 CB CYS A 28 25.251 24.978 17.077 1.00 0.00 C ATOM 420 SG CYS A 28 23.912 24.140 16.182 1.00 0.00 S ATOM 0 H CYS A 28 24.388 27.624 17.879 1.00 0.00 H new ATOM 0 HA CYS A 28 24.326 24.909 18.977 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.679 25.734 16.419 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.036 24.248 17.277 1.00 0.00 H new ATOM 425 N VAL A 29 26.708 25.069 19.858 1.00 0.00 N ATOM 426 CA VAL A 29 27.663 25.304 20.944 1.00 0.00 C ATOM 427 C VAL A 29 28.696 24.173 21.083 1.00 0.00 C ATOM 428 O VAL A 29 28.385 23.031 20.731 1.00 0.00 O ATOM 429 CB VAL A 29 26.902 25.483 22.272 1.00 0.00 C ATOM 430 CG1 VAL A 29 26.105 26.793 22.336 1.00 0.00 C ATOM 431 CG2 VAL A 29 25.953 24.320 22.602 1.00 0.00 C ATOM 0 H VAL A 29 26.526 24.081 19.681 1.00 0.00 H new ATOM 0 HA VAL A 29 28.215 26.211 20.698 1.00 0.00 H new ATOM 0 HB VAL A 29 27.695 25.507 23.019 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.592 26.860 23.295 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.785 27.638 22.228 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.372 26.812 21.530 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.453 24.516 23.550 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.208 24.223 21.812 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.524 23.395 22.678 1.00 0.00 H new ATOM 441 N PRO A 30 29.907 24.440 21.615 1.00 0.00 N ATOM 442 CA PRO A 30 30.905 23.405 21.888 1.00 0.00 C ATOM 443 C PRO A 30 30.470 22.403 22.974 1.00 0.00 C ATOM 444 O PRO A 30 29.647 22.713 23.840 1.00 0.00 O ATOM 445 CB PRO A 30 32.180 24.151 22.305 1.00 0.00 C ATOM 446 CG PRO A 30 31.984 25.573 21.786 1.00 0.00 C ATOM 447 CD PRO A 30 30.474 25.759 21.876 1.00 0.00 C ATOM 0 HA PRO A 30 31.056 22.794 20.998 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.310 24.139 23.387 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.068 23.690 21.872 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.519 26.303 22.394 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.345 25.684 20.764 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.181 26.125 22.860 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.124 26.489 21.146 1.00 0.00 H new ATOM 455 N TYR A 31 31.085 21.216 22.970 1.00 0.00 N ATOM 456 CA TYR A 31 31.016 20.217 24.053 1.00 0.00 C ATOM 457 C TYR A 31 32.297 19.387 24.161 1.00 0.00 C ATOM 458 O TYR A 31 32.984 19.209 23.132 1.00 0.00 O ATOM 459 CB TYR A 31 29.763 19.339 23.898 1.00 0.00 C ATOM 460 CG TYR A 31 29.803 18.225 22.862 1.00 0.00 C ATOM 461 CD1 TYR A 31 29.760 18.514 21.483 1.00 0.00 C ATOM 462 CD2 TYR A 31 29.807 16.882 23.288 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.676 17.471 20.536 1.00 0.00 C ATOM 464 CE2 TYR A 31 29.739 15.835 22.348 1.00 0.00 C ATOM 465 CZ TYR A 31 29.651 16.128 20.971 1.00 0.00 C ATOM 466 OH TYR A 31 29.563 15.108 20.080 1.00 0.00 O ATOM 467 OXT TYR A 31 32.658 18.972 25.288 1.00 0.00 O ATOM 0 H TYR A 31 31.665 20.909 22.189 1.00 0.00 H new ATOM 0 HA TYR A 31 30.931 20.755 24.997 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.547 18.888 24.867 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.924 19.992 23.656 1.00 0.00 H new ATOM 0 HD1 TYR A 31 29.792 19.541 21.149 1.00 0.00 H new ATOM 0 HD2 TYR A 31 29.863 16.654 24.342 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.631 17.700 19.481 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.754 14.808 22.682 1.00 0.00 H new ATOM 0 HH TYR A 31 29.560 14.254 20.560 1.00 0.00 H new TER 477 TYR A 31