USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -167:sc= -0.08 (180deg=-0.523) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.201 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.793 5.541 5.833 1.00 0.00 N ATOM 2 CA GLU A 1 11.491 5.447 4.374 1.00 0.00 C ATOM 3 C GLU A 1 10.263 4.557 4.147 1.00 0.00 C ATOM 4 O GLU A 1 10.368 3.348 4.043 1.00 0.00 O ATOM 5 CB GLU A 1 12.740 4.820 3.745 1.00 0.00 C ATOM 6 CG GLU A 1 12.753 5.110 2.242 1.00 0.00 C ATOM 7 CD GLU A 1 12.839 3.791 1.468 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.946 3.346 1.217 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.796 3.250 1.142 1.00 0.00 O ATOM 0 H1 GLU A 1 12.627 6.146 5.977 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.977 5.952 6.331 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.986 4.591 6.210 1.00 0.00 H new ATOM 0 HA GLU A 1 11.264 6.418 3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.638 5.224 4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.747 3.744 3.919 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.851 5.653 1.958 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.601 5.747 1.991 1.00 0.00 H new ATOM 18 N CYS A 2 9.098 5.151 4.075 1.00 0.00 N ATOM 19 CA CYS A 2 7.857 4.346 3.859 1.00 0.00 C ATOM 20 C CYS A 2 7.594 4.156 2.359 1.00 0.00 C ATOM 21 O CYS A 2 8.010 4.955 1.539 1.00 0.00 O ATOM 22 CB CYS A 2 6.731 5.155 4.510 1.00 0.00 C ATOM 23 SG CYS A 2 6.519 6.733 3.643 1.00 0.00 S ATOM 0 H CYS A 2 8.953 6.157 4.156 1.00 0.00 H new ATOM 0 HA CYS A 2 7.938 3.348 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.801 4.587 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.962 5.336 5.560 1.00 0.00 H new ATOM 28 N ARG A 3 6.906 3.103 1.999 1.00 0.00 N ATOM 29 CA ARG A 3 6.611 2.853 0.554 1.00 0.00 C ATOM 30 C ARG A 3 5.450 3.738 0.084 1.00 0.00 C ATOM 31 O ARG A 3 4.712 4.291 0.880 1.00 0.00 O ATOM 32 CB ARG A 3 6.221 1.374 0.470 1.00 0.00 C ATOM 33 CG ARG A 3 7.463 0.526 0.180 1.00 0.00 C ATOM 34 CD ARG A 3 7.780 0.568 -1.319 1.00 0.00 C ATOM 35 NE ARG A 3 8.880 1.567 -1.460 1.00 0.00 N ATOM 36 CZ ARG A 3 8.965 2.294 -2.541 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.511 1.797 -3.622 1.00 0.00 N ATOM 38 NH2 ARG A 3 8.505 3.518 -2.544 1.00 0.00 N ATOM 0 H ARG A 3 6.535 2.404 2.643 1.00 0.00 H new ATOM 0 HA ARG A 3 7.466 3.085 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.762 1.056 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.478 1.228 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.312 0.901 0.752 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.294 -0.503 0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.089 -0.412 -1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.905 0.862 -1.898 1.00 0.00 H new ATOM 0 HE ARG A 3 9.565 1.682 -0.713 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.870 0.842 -3.619 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.578 2.365 -4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.080 3.905 -1.702 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.572 4.086 -3.389 1.00 0.00 H new ATOM 52 N LYS A 4 5.286 3.870 -1.209 1.00 0.00 N ATOM 53 CA LYS A 4 4.177 4.711 -1.753 1.00 0.00 C ATOM 54 C LYS A 4 3.147 3.826 -2.466 1.00 0.00 C ATOM 55 O LYS A 4 3.159 2.615 -2.334 1.00 0.00 O ATOM 56 CB LYS A 4 4.854 5.662 -2.745 1.00 0.00 C ATOM 57 CG LYS A 4 4.907 7.074 -2.154 1.00 0.00 C ATOM 58 CD LYS A 4 6.358 7.562 -2.123 1.00 0.00 C ATOM 59 CE LYS A 4 6.381 9.088 -1.992 1.00 0.00 C ATOM 60 NZ LYS A 4 7.403 9.548 -2.977 1.00 0.00 N ATOM 0 H LYS A 4 5.876 3.429 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 4 3.642 5.252 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.862 5.313 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.305 5.672 -3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.297 7.752 -2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.491 7.074 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.888 7.107 -1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.875 7.257 -3.033 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.403 9.517 -2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.645 9.393 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.475 10.585 -2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.325 9.130 -2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.122 9.250 -3.933 1.00 0.00 H new ATOM 74 N MET A 5 2.256 4.428 -3.219 1.00 0.00 N ATOM 75 CA MET A 5 1.217 3.635 -3.952 1.00 0.00 C ATOM 76 C MET A 5 1.875 2.499 -4.744 1.00 0.00 C ATOM 77 O MET A 5 2.863 2.702 -5.427 1.00 0.00 O ATOM 78 CB MET A 5 0.548 4.633 -4.904 1.00 0.00 C ATOM 79 CG MET A 5 -0.961 4.377 -4.942 1.00 0.00 C ATOM 80 SD MET A 5 -1.825 5.936 -5.259 1.00 0.00 S ATOM 81 CE MET A 5 -1.871 5.812 -7.063 1.00 0.00 C ATOM 0 H MET A 5 2.204 5.437 -3.358 1.00 0.00 H new ATOM 0 HA MET A 5 0.499 3.175 -3.273 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.745 5.653 -4.575 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.969 4.534 -5.905 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.199 3.652 -5.720 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.293 3.950 -3.996 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.156 6.775 -7.487 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.886 5.530 -7.434 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.600 5.057 -7.357 1.00 0.00 H new ATOM 91 N PHE A 6 1.336 1.304 -4.647 1.00 0.00 N ATOM 92 CA PHE A 6 1.920 0.132 -5.381 1.00 0.00 C ATOM 93 C PHE A 6 3.407 -0.032 -5.021 1.00 0.00 C ATOM 94 O PHE A 6 4.249 -0.200 -5.885 1.00 0.00 O ATOM 95 CB PHE A 6 1.759 0.444 -6.880 1.00 0.00 C ATOM 96 CG PHE A 6 0.375 0.990 -7.169 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.762 0.275 -6.772 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.233 2.212 -7.839 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.038 0.781 -7.046 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.042 2.717 -8.112 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.178 2.002 -7.716 1.00 0.00 C ATOM 0 H PHE A 6 0.511 1.089 -4.087 1.00 0.00 H new ATOM 0 HA PHE A 6 1.418 -0.798 -5.115 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.513 1.168 -7.189 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.928 -0.460 -7.465 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.654 -0.667 -6.254 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.109 2.765 -8.145 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.915 0.229 -6.740 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.150 3.659 -8.629 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.163 2.392 -7.927 1.00 0.00 H new ATOM 111 N GLY A 7 3.731 0.021 -3.752 1.00 0.00 N ATOM 112 CA GLY A 7 5.155 -0.122 -3.327 1.00 0.00 C ATOM 113 C GLY A 7 5.557 -1.601 -3.326 1.00 0.00 C ATOM 114 O GLY A 7 6.606 -1.964 -3.822 1.00 0.00 O ATOM 0 H GLY A 7 3.066 0.158 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.802 0.439 -4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.290 0.300 -2.331 1.00 0.00 H new ATOM 118 N GLY A 8 4.731 -2.455 -2.771 1.00 0.00 N ATOM 119 CA GLY A 8 5.063 -3.910 -2.732 1.00 0.00 C ATOM 120 C GLY A 8 5.342 -4.329 -1.289 1.00 0.00 C ATOM 121 O GLY A 8 6.356 -3.970 -0.719 1.00 0.00 O ATOM 0 H GLY A 8 3.840 -2.204 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.237 -4.494 -3.138 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.934 -4.112 -3.356 1.00 0.00 H new ATOM 125 N CYS A 9 4.447 -5.078 -0.691 1.00 0.00 N ATOM 126 CA CYS A 9 4.656 -5.513 0.727 1.00 0.00 C ATOM 127 C CYS A 9 3.672 -6.628 1.110 1.00 0.00 C ATOM 128 O CYS A 9 2.934 -7.132 0.283 1.00 0.00 O ATOM 129 CB CYS A 9 4.384 -4.262 1.563 1.00 0.00 C ATOM 130 SG CYS A 9 2.784 -3.557 1.092 1.00 0.00 S ATOM 0 H CYS A 9 3.583 -5.406 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 9 5.658 -5.913 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.385 -4.513 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.176 -3.529 1.409 1.00 0.00 H new ATOM 135 N SER A 10 3.661 -7.009 2.365 1.00 0.00 N ATOM 136 CA SER A 10 2.733 -8.085 2.826 1.00 0.00 C ATOM 137 C SER A 10 1.944 -7.609 4.053 1.00 0.00 C ATOM 138 O SER A 10 0.728 -7.674 4.080 1.00 0.00 O ATOM 139 CB SER A 10 3.643 -9.259 3.187 1.00 0.00 C ATOM 140 OG SER A 10 2.893 -10.466 3.146 1.00 0.00 O ATOM 0 H SER A 10 4.259 -6.617 3.092 1.00 0.00 H new ATOM 0 HA SER A 10 2.000 -8.359 2.067 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.479 -9.313 2.490 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.066 -9.114 4.181 1.00 0.00 H new ATOM 0 HG SER A 10 3.475 -11.221 3.375 1.00 0.00 H new ATOM 146 N VAL A 11 2.627 -7.127 5.066 1.00 0.00 N ATOM 147 CA VAL A 11 1.918 -6.639 6.294 1.00 0.00 C ATOM 148 C VAL A 11 1.427 -5.201 6.082 1.00 0.00 C ATOM 149 O VAL A 11 2.084 -4.404 5.443 1.00 0.00 O ATOM 150 CB VAL A 11 2.951 -6.701 7.434 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.463 -8.136 7.588 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.132 -5.769 7.134 1.00 0.00 C ATOM 0 H VAL A 11 3.644 -7.050 5.096 1.00 0.00 H new ATOM 0 HA VAL A 11 1.043 -7.246 6.524 1.00 0.00 H new ATOM 0 HB VAL A 11 2.471 -6.381 8.359 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.194 -8.177 8.396 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.628 -8.797 7.820 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.932 -8.457 6.658 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.854 -5.823 7.949 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.610 -6.076 6.204 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.772 -4.745 7.036 1.00 0.00 H new ATOM 162 N ASP A 12 0.272 -4.871 6.610 1.00 0.00 N ATOM 163 CA ASP A 12 -0.281 -3.490 6.440 1.00 0.00 C ATOM 164 C ASP A 12 0.729 -2.415 6.880 1.00 0.00 C ATOM 165 O ASP A 12 0.708 -1.304 6.386 1.00 0.00 O ATOM 166 CB ASP A 12 -1.530 -3.447 7.327 1.00 0.00 C ATOM 167 CG ASP A 12 -2.422 -2.276 6.902 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.266 -2.483 6.045 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.247 -1.195 7.440 1.00 0.00 O ATOM 0 H ASP A 12 -0.314 -5.503 7.155 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.506 -3.281 5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.080 -4.385 7.244 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.242 -3.337 8.373 1.00 0.00 H new ATOM 174 N SER A 13 1.605 -2.734 7.804 1.00 0.00 N ATOM 175 CA SER A 13 2.609 -1.726 8.274 1.00 0.00 C ATOM 176 C SER A 13 3.868 -1.762 7.393 1.00 0.00 C ATOM 177 O SER A 13 4.970 -1.959 7.875 1.00 0.00 O ATOM 178 CB SER A 13 2.938 -2.134 9.712 1.00 0.00 C ATOM 179 OG SER A 13 3.508 -1.025 10.397 1.00 0.00 O ATOM 0 H SER A 13 1.668 -3.648 8.253 1.00 0.00 H new ATOM 0 HA SER A 13 2.224 -0.708 8.218 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.035 -2.467 10.223 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.633 -2.974 9.714 1.00 0.00 H new ATOM 0 HG SER A 13 3.718 -1.283 11.319 1.00 0.00 H new ATOM 185 N ASP A 14 3.710 -1.567 6.107 1.00 0.00 N ATOM 186 CA ASP A 14 4.892 -1.578 5.188 1.00 0.00 C ATOM 187 C ASP A 14 4.907 -0.326 4.291 1.00 0.00 C ATOM 188 O ASP A 14 5.777 -0.172 3.453 1.00 0.00 O ATOM 189 CB ASP A 14 4.719 -2.841 4.340 1.00 0.00 C ATOM 190 CG ASP A 14 6.057 -3.574 4.235 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.811 -3.262 3.327 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.306 -4.435 5.064 1.00 0.00 O ATOM 0 H ASP A 14 2.812 -1.400 5.653 1.00 0.00 H new ATOM 0 HA ASP A 14 5.833 -1.573 5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.970 -3.493 4.789 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.358 -2.577 3.346 1.00 0.00 H new ATOM 197 N CYS A 15 3.955 0.567 4.458 1.00 0.00 N ATOM 198 CA CYS A 15 3.916 1.803 3.618 1.00 0.00 C ATOM 199 C CYS A 15 3.581 3.022 4.485 1.00 0.00 C ATOM 200 O CYS A 15 3.398 2.912 5.684 1.00 0.00 O ATOM 201 CB CYS A 15 2.802 1.559 2.601 1.00 0.00 C ATOM 202 SG CYS A 15 3.274 0.218 1.483 1.00 0.00 S ATOM 0 H CYS A 15 3.203 0.489 5.143 1.00 0.00 H new ATOM 0 HA CYS A 15 4.874 2.002 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.876 1.306 3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.611 2.469 2.032 1.00 0.00 H new ATOM 207 N CYS A 16 3.488 4.182 3.883 1.00 0.00 N ATOM 208 CA CYS A 16 3.152 5.410 4.665 1.00 0.00 C ATOM 209 C CYS A 16 1.656 5.418 5.006 1.00 0.00 C ATOM 210 O CYS A 16 0.945 4.471 4.727 1.00 0.00 O ATOM 211 CB CYS A 16 3.502 6.582 3.744 1.00 0.00 C ATOM 212 SG CYS A 16 4.859 7.533 4.469 1.00 0.00 S ATOM 0 H CYS A 16 3.630 4.331 2.884 1.00 0.00 H new ATOM 0 HA CYS A 16 3.697 5.463 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.788 6.212 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.630 7.221 3.603 1.00 0.00 H new ATOM 217 N ALA A 17 1.175 6.478 5.607 1.00 0.00 N ATOM 218 CA ALA A 17 -0.272 6.550 5.964 1.00 0.00 C ATOM 219 C ALA A 17 -1.149 6.390 4.713 1.00 0.00 C ATOM 220 O ALA A 17 -0.730 6.686 3.608 1.00 0.00 O ATOM 221 CB ALA A 17 -0.464 7.938 6.580 1.00 0.00 C ATOM 0 H ALA A 17 1.725 7.297 5.866 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.560 5.754 6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.507 8.067 6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.171 8.036 7.460 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.193 8.701 5.850 1.00 0.00 H new ATOM 227 N HIS A 18 -2.366 5.928 4.890 1.00 0.00 N ATOM 228 CA HIS A 18 -3.313 5.743 3.736 1.00 0.00 C ATOM 229 C HIS A 18 -2.821 4.653 2.767 1.00 0.00 C ATOM 230 O HIS A 18 -3.222 4.624 1.621 1.00 0.00 O ATOM 231 CB HIS A 18 -3.388 7.102 3.021 1.00 0.00 C ATOM 232 CG HIS A 18 -3.618 8.203 4.025 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.606 8.127 4.993 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.987 9.405 4.226 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.542 9.252 5.726 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.572 10.066 5.301 1.00 0.00 N ATOM 0 H HIS A 18 -2.751 5.667 5.798 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.291 5.419 4.092 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.463 7.285 2.474 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.195 7.092 2.289 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.162 9.780 3.639 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.195 9.471 6.557 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.315 10.976 5.683 1.00 0.00 H new ATOM 244 N LEU A 19 -1.973 3.756 3.211 1.00 0.00 N ATOM 245 CA LEU A 19 -1.482 2.671 2.302 1.00 0.00 C ATOM 246 C LEU A 19 -1.561 1.313 3.006 1.00 0.00 C ATOM 247 O LEU A 19 -0.833 1.050 3.946 1.00 0.00 O ATOM 248 CB LEU A 19 -0.026 3.026 1.985 1.00 0.00 C ATOM 249 CG LEU A 19 0.013 4.063 0.863 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.005 5.172 1.223 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.450 3.392 -0.441 1.00 0.00 C ATOM 0 H LEU A 19 -1.601 3.728 4.160 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.084 2.598 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.466 3.419 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.521 2.131 1.687 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.981 4.493 0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.032 5.911 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.692 5.653 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.998 4.743 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.477 4.133 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.442 2.960 -0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.258 2.605 -0.700 1.00 0.00 H new ATOM 263 N GLY A 20 -2.436 0.450 2.556 1.00 0.00 N ATOM 264 CA GLY A 20 -2.565 -0.895 3.193 1.00 0.00 C ATOM 265 C GLY A 20 -2.124 -1.968 2.195 1.00 0.00 C ATOM 266 O GLY A 20 -2.594 -2.009 1.073 1.00 0.00 O ATOM 0 H GLY A 20 -3.068 0.619 1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.952 -0.945 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.597 -1.068 3.499 1.00 0.00 H new ATOM 270 N CYS A 21 -1.225 -2.834 2.592 1.00 0.00 N ATOM 271 CA CYS A 21 -0.750 -3.908 1.663 1.00 0.00 C ATOM 272 C CYS A 21 -1.909 -4.835 1.284 1.00 0.00 C ATOM 273 O CYS A 21 -2.751 -5.158 2.103 1.00 0.00 O ATOM 274 CB CYS A 21 0.319 -4.675 2.445 1.00 0.00 C ATOM 275 SG CYS A 21 1.711 -3.574 2.800 1.00 0.00 S ATOM 0 H CYS A 21 -0.799 -2.845 3.519 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.355 -3.499 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.101 -5.060 3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.659 -5.535 1.869 1.00 0.00 H new ATOM 280 N LYS A 22 -1.965 -5.255 0.045 1.00 0.00 N ATOM 281 CA LYS A 22 -3.074 -6.150 -0.399 1.00 0.00 C ATOM 282 C LYS A 22 -2.718 -7.621 -0.140 1.00 0.00 C ATOM 283 O LYS A 22 -1.688 -8.093 -0.583 1.00 0.00 O ATOM 284 CB LYS A 22 -3.222 -5.887 -1.901 1.00 0.00 C ATOM 285 CG LYS A 22 -4.333 -4.861 -2.129 1.00 0.00 C ATOM 286 CD LYS A 22 -5.695 -5.526 -1.904 1.00 0.00 C ATOM 287 CE LYS A 22 -6.572 -5.341 -3.147 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.541 -4.268 -2.783 1.00 0.00 N ATOM 0 H LYS A 22 -1.288 -5.015 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.999 -5.953 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.282 -5.519 -2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.456 -6.815 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.210 -4.019 -1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.273 -4.463 -3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.562 -6.588 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.184 -5.089 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.974 -5.055 -4.012 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.087 -6.266 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.176 -4.086 -3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.101 -4.571 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.023 -3.398 -2.547 1.00 0.00 H new ATOM 302 N PRO A 23 -3.594 -8.300 0.566 1.00 0.00 N ATOM 303 CA PRO A 23 -3.375 -9.736 0.883 1.00 0.00 C ATOM 304 C PRO A 23 -3.557 -10.598 -0.375 1.00 0.00 C ATOM 305 O PRO A 23 -2.886 -11.598 -0.549 1.00 0.00 O ATOM 306 CB PRO A 23 -4.452 -10.044 1.923 1.00 0.00 C ATOM 307 CG PRO A 23 -5.527 -9.035 1.679 1.00 0.00 C ATOM 308 CD PRO A 23 -4.856 -7.800 1.133 1.00 0.00 C ATOM 0 HA PRO A 23 -2.370 -9.946 1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.831 -11.060 1.809 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.057 -9.963 2.936 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.263 -9.419 0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.060 -8.808 2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.470 -7.315 0.374 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.677 -7.064 1.917 1.00 0.00 H new ATOM 316 N THR A 24 -4.453 -10.215 -1.254 1.00 0.00 N ATOM 317 CA THR A 24 -4.671 -11.007 -2.506 1.00 0.00 C ATOM 318 C THR A 24 -3.419 -10.934 -3.389 1.00 0.00 C ATOM 319 O THR A 24 -2.938 -11.939 -3.877 1.00 0.00 O ATOM 320 CB THR A 24 -5.867 -10.346 -3.205 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.966 -10.280 -2.306 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.264 -11.168 -4.435 1.00 0.00 C ATOM 0 H THR A 24 -5.043 -9.388 -1.158 1.00 0.00 H new ATOM 0 HA THR A 24 -4.862 -12.061 -2.302 1.00 0.00 H new ATOM 0 HB THR A 24 -5.590 -9.339 -3.517 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.729 -9.856 -2.752 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.113 -10.696 -4.929 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.423 -11.217 -5.127 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.539 -12.176 -4.126 1.00 0.00 H new ATOM 330 N LEU A 25 -2.884 -9.753 -3.584 1.00 0.00 N ATOM 331 CA LEU A 25 -1.657 -9.609 -4.424 1.00 0.00 C ATOM 332 C LEU A 25 -0.451 -9.289 -3.520 1.00 0.00 C ATOM 333 O LEU A 25 -0.142 -10.044 -2.616 1.00 0.00 O ATOM 334 CB LEU A 25 -1.971 -8.460 -5.392 1.00 0.00 C ATOM 335 CG LEU A 25 -2.962 -8.939 -6.458 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.505 -7.734 -7.228 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.253 -9.888 -7.429 1.00 0.00 C ATOM 0 H LEU A 25 -3.246 -8.882 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.400 -10.516 -4.971 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.390 -7.615 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.054 -8.110 -5.865 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.786 -9.464 -5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.210 -8.074 -7.986 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.012 -7.060 -6.538 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.680 -7.208 -7.709 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.959 -10.228 -8.187 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.427 -9.365 -7.911 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.867 -10.748 -6.881 1.00 0.00 H new ATOM 349 N LYS A 26 0.234 -8.188 -3.746 1.00 0.00 N ATOM 350 CA LYS A 26 1.411 -7.845 -2.890 1.00 0.00 C ATOM 351 C LYS A 26 1.810 -6.376 -3.100 1.00 0.00 C ATOM 352 O LYS A 26 2.915 -6.076 -3.508 1.00 0.00 O ATOM 353 CB LYS A 26 2.527 -8.790 -3.356 1.00 0.00 C ATOM 354 CG LYS A 26 2.933 -9.709 -2.202 1.00 0.00 C ATOM 355 CD LYS A 26 3.597 -10.969 -2.760 1.00 0.00 C ATOM 356 CE LYS A 26 4.150 -11.813 -1.606 1.00 0.00 C ATOM 357 NZ LYS A 26 3.010 -12.668 -1.163 1.00 0.00 N ATOM 0 H LYS A 26 0.026 -7.517 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 26 1.201 -7.961 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.185 -9.383 -4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.388 -8.214 -3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.620 -9.189 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.057 -9.978 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.875 -11.549 -3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.402 -10.696 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.994 -12.421 -1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.507 -11.181 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.316 -13.273 -0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.223 -12.063 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.695 -13.264 -1.955 1.00 0.00 H new ATOM 371 N TYR A 27 0.912 -5.461 -2.822 1.00 0.00 N ATOM 372 CA TYR A 27 1.232 -4.007 -3.002 1.00 0.00 C ATOM 373 C TYR A 27 0.307 -3.149 -2.128 1.00 0.00 C ATOM 374 O TYR A 27 -0.793 -3.551 -1.795 1.00 0.00 O ATOM 375 CB TYR A 27 1.003 -3.725 -4.495 1.00 0.00 C ATOM 376 CG TYR A 27 -0.479 -3.690 -4.804 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.151 -4.865 -5.159 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.177 -2.478 -4.736 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.521 -4.828 -5.447 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.545 -2.441 -5.024 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.218 -3.616 -5.379 1.00 0.00 C ATOM 382 OH TYR A 27 -4.567 -3.580 -5.665 1.00 0.00 O ATOM 0 H TYR A 27 -0.028 -5.657 -2.478 1.00 0.00 H new ATOM 0 HA TYR A 27 2.253 -3.767 -2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.460 -2.773 -4.766 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.488 -4.494 -5.096 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.613 -5.800 -5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.659 -1.571 -4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.040 -5.735 -5.722 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.082 -1.506 -4.973 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.897 -2.662 -5.570 1.00 0.00 H new ATOM 392 N CYS A 28 0.739 -1.968 -1.754 1.00 0.00 N ATOM 393 CA CYS A 28 -0.125 -1.094 -0.900 1.00 0.00 C ATOM 394 C CYS A 28 -1.176 -0.381 -1.754 1.00 0.00 C ATOM 395 O CYS A 28 -0.875 0.167 -2.799 1.00 0.00 O ATOM 396 CB CYS A 28 0.816 -0.076 -0.253 1.00 0.00 C ATOM 397 SG CYS A 28 1.562 -0.815 1.221 1.00 0.00 S ATOM 0 H CYS A 28 1.647 -1.574 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.662 -1.675 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.592 0.221 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.267 0.827 0.015 1.00 0.00 H new ATOM 402 N ALA A 29 -2.406 -0.382 -1.310 1.00 0.00 N ATOM 403 CA ALA A 29 -3.486 0.297 -2.080 1.00 0.00 C ATOM 404 C ALA A 29 -3.837 1.623 -1.402 1.00 0.00 C ATOM 405 O ALA A 29 -4.500 1.652 -0.382 1.00 0.00 O ATOM 406 CB ALA A 29 -4.673 -0.671 -2.044 1.00 0.00 C ATOM 0 H ALA A 29 -2.708 -0.826 -0.443 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.195 0.527 -3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.511 -0.240 -2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.386 -1.616 -2.505 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.968 -0.847 -1.009 1.00 0.00 H new ATOM 412 N TRP A 30 -3.380 2.721 -1.958 1.00 0.00 N ATOM 413 CA TRP A 30 -3.669 4.056 -1.348 1.00 0.00 C ATOM 414 C TRP A 30 -5.178 4.235 -1.141 1.00 0.00 C ATOM 415 O TRP A 30 -5.957 4.149 -2.073 1.00 0.00 O ATOM 416 CB TRP A 30 -3.137 5.085 -2.351 1.00 0.00 C ATOM 417 CG TRP A 30 -3.453 6.463 -1.863 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.533 7.188 -2.234 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.709 7.291 -0.924 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.499 8.407 -1.582 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.393 8.518 -0.764 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.517 7.098 -0.204 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.913 9.519 0.081 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -1.030 8.103 0.646 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.727 9.311 0.788 1.00 0.00 C ATOM 0 H TRP A 30 -2.819 2.749 -2.809 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.201 4.166 -0.370 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.060 4.968 -2.472 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.587 4.922 -3.330 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.297 6.867 -2.926 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.205 9.135 -1.692 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.973 6.171 -0.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.454 10.447 0.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.113 7.945 1.194 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.347 10.080 1.444 1.00 0.00 H new ATOM 436 N ASP A 31 -5.589 4.482 0.077 1.00 0.00 N ATOM 437 CA ASP A 31 -7.043 4.666 0.355 1.00 0.00 C ATOM 438 C ASP A 31 -7.246 5.656 1.512 1.00 0.00 C ATOM 439 O ASP A 31 -7.998 5.405 2.436 1.00 0.00 O ATOM 440 CB ASP A 31 -7.553 3.267 0.723 1.00 0.00 C ATOM 441 CG ASP A 31 -9.000 3.110 0.253 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.890 3.460 1.011 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.194 2.644 -0.859 1.00 0.00 O ATOM 0 H ASP A 31 -4.979 4.564 0.890 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.582 5.079 -0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.925 2.506 0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.492 3.118 1.801 1.00 0.00 H new ATOM 448 N GLY A 32 -6.588 6.787 1.452 1.00 0.00 N ATOM 449 CA GLY A 32 -6.740 7.813 2.531 1.00 0.00 C ATOM 450 C GLY A 32 -7.135 9.154 1.908 1.00 0.00 C ATOM 451 O GLY A 32 -6.746 10.205 2.382 1.00 0.00 O ATOM 0 H GLY A 32 -5.950 7.045 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.499 7.495 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.806 7.917 3.083 1.00 0.00 H new ATOM 455 N THR A 33 -7.901 9.122 0.847 1.00 0.00 N ATOM 456 CA THR A 33 -8.327 10.389 0.174 1.00 0.00 C ATOM 457 C THR A 33 -9.807 10.673 0.459 1.00 0.00 C ATOM 458 O THR A 33 -10.227 11.813 0.514 1.00 0.00 O ATOM 459 CB THR A 33 -8.111 10.158 -1.335 1.00 0.00 C ATOM 460 OG1 THR A 33 -7.346 8.976 -1.554 1.00 0.00 O ATOM 461 CG2 THR A 33 -7.369 11.352 -1.933 1.00 0.00 C ATOM 0 H THR A 33 -8.252 8.268 0.415 1.00 0.00 H new ATOM 0 HA THR A 33 -7.757 11.245 0.536 1.00 0.00 H new ATOM 0 HB THR A 33 -9.084 10.046 -1.813 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.219 8.842 -2.516 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.216 11.188 -3.000 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.958 12.257 -1.785 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.403 11.463 -1.441 1.00 0.00 H new ATOM 469 N PHE A 34 -10.596 9.641 0.638 1.00 0.00 N ATOM 470 CA PHE A 34 -12.054 9.835 0.916 1.00 0.00 C ATOM 471 C PHE A 34 -12.471 9.084 2.191 1.00 0.00 C ATOM 472 O PHE A 34 -11.751 8.184 2.600 1.00 0.00 O ATOM 473 CB PHE A 34 -12.785 9.269 -0.314 1.00 0.00 C ATOM 474 CG PHE A 34 -12.338 7.846 -0.586 1.00 0.00 C ATOM 475 CD1 PHE A 34 -12.946 6.779 0.088 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.318 7.598 -1.514 1.00 0.00 C ATOM 477 CE1 PHE A 34 -12.531 5.466 -0.165 1.00 0.00 C ATOM 478 CE2 PHE A 34 -10.905 6.285 -1.765 1.00 0.00 C ATOM 479 CZ PHE A 34 -11.511 5.220 -1.090 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.507 9.424 2.738 1.00 0.00 O ATOM 0 H PHE A 34 -10.291 8.668 0.603 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.296 10.885 1.082 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -13.862 9.293 -0.148 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.583 9.893 -1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.734 6.969 0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -10.851 8.420 -2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -12.999 4.643 0.354 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -10.118 6.094 -2.480 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.191 4.207 -1.283 1.00 0.00 H new