USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 16 SER OG : rot 180:sc= 0.132 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.235 K(o=0.37,f=-3.3!) USER MOD Set 2.1: A 5 CYS SG : rot 145:sc= 0.454 USER MOD Set 2.2: A 8 CYS SG : rot -34:sc= 0.398 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -1.11 K(o=-1.3,f=-3.2!) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -1.07 K(o=-1.3,f=-2.9!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 6 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.5) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 90:sc= -0.14 USER MOD Single : A 15 SER OG : rot 180:sc= -0.294 USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.229) USER MOD Single : A 20 THR OG1 : rot -25:sc= 0.0739 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.1 (180deg=-0.666) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.846 6.175 -1.460 1.00 0.00 N ATOM 40 CA TYR A 3 -6.821 5.246 -2.030 1.00 0.00 C ATOM 41 C TYR A 3 -6.781 3.986 -1.158 1.00 0.00 C ATOM 42 O TYR A 3 -6.966 4.082 0.038 1.00 0.00 O ATOM 43 CB TYR A 3 -5.423 5.913 -2.009 1.00 0.00 C ATOM 44 CG TYR A 3 -5.403 7.224 -2.818 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.037 8.365 -2.349 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.744 7.284 -4.031 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.010 9.534 -3.081 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.717 8.454 -4.760 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.349 9.586 -4.291 1.00 0.00 C ATOM 50 OH TYR A 3 -5.318 10.754 -5.027 1.00 0.00 O ATOM 0 HA TYR A 3 -7.081 5.001 -3.060 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.133 6.117 -0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.685 5.223 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.556 8.338 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.245 6.405 -4.412 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.510 10.414 -2.704 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.197 8.484 -5.706 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.808 10.608 -5.851 1.00 0.00 H new ATOM 60 N GLN A 4 -6.542 2.845 -1.752 1.00 0.00 N ATOM 61 CA GLN A 4 -6.482 1.577 -0.950 1.00 0.00 C ATOM 62 C GLN A 4 -5.295 0.746 -1.465 1.00 0.00 C ATOM 63 O GLN A 4 -4.770 1.021 -2.526 1.00 0.00 O ATOM 64 CB GLN A 4 -7.820 0.820 -1.128 1.00 0.00 C ATOM 65 CG GLN A 4 -7.967 -0.263 -0.030 1.00 0.00 C ATOM 66 CD GLN A 4 -9.301 -1.003 -0.191 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.360 -0.408 -0.246 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.293 -2.305 -0.266 1.00 0.00 N ATOM 0 H GLN A 4 -6.386 2.732 -2.754 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.339 1.777 0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.653 1.520 -1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.857 0.357 -2.114 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.140 -0.971 -0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.916 0.199 0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.410 -2.813 -0.221 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.170 -2.815 -0.370 1.00 0.00 H new ATOM 77 N CYS A 5 -4.907 -0.248 -0.707 1.00 0.00 N ATOM 78 CA CYS A 5 -3.761 -1.130 -1.105 1.00 0.00 C ATOM 79 C CYS A 5 -4.250 -2.204 -2.088 1.00 0.00 C ATOM 80 O CYS A 5 -5.436 -2.466 -2.159 1.00 0.00 O ATOM 81 CB CYS A 5 -3.188 -1.801 0.152 1.00 0.00 C ATOM 82 SG CYS A 5 -1.847 -2.994 -0.102 1.00 0.00 S ATOM 0 H CYS A 5 -5.340 -0.491 0.184 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.988 -0.533 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.826 -1.019 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.003 -2.309 0.668 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.002 -2.913 0.882 1.00 0.00 H new ATOM 87 N GLN A 6 -3.321 -2.791 -2.807 1.00 0.00 N ATOM 88 CA GLN A 6 -3.691 -3.856 -3.796 1.00 0.00 C ATOM 89 C GLN A 6 -2.983 -5.172 -3.415 1.00 0.00 C ATOM 90 O GLN A 6 -2.694 -5.992 -4.266 1.00 0.00 O ATOM 91 CB GLN A 6 -3.247 -3.438 -5.232 1.00 0.00 C ATOM 92 CG GLN A 6 -3.518 -1.944 -5.549 1.00 0.00 C ATOM 93 CD GLN A 6 -2.410 -1.074 -4.924 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.239 -1.260 -5.190 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.712 -0.113 -4.097 1.00 0.00 N ATOM 0 H GLN A 6 -2.325 -2.579 -2.752 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.772 -3.992 -3.781 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.182 -3.639 -5.348 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.770 -4.057 -5.961 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.550 -1.791 -6.628 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.491 -1.649 -5.156 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.687 0.065 -3.856 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.973 0.461 -3.691 1.00 0.00 H new ATOM 104 N TYR A 7 -2.729 -5.332 -2.142 1.00 0.00 N ATOM 105 CA TYR A 7 -2.044 -6.564 -1.634 1.00 0.00 C ATOM 106 C TYR A 7 -2.775 -7.136 -0.419 1.00 0.00 C ATOM 107 O TYR A 7 -3.154 -8.293 -0.415 1.00 0.00 O ATOM 108 CB TYR A 7 -0.596 -6.197 -1.267 1.00 0.00 C ATOM 109 CG TYR A 7 0.141 -5.712 -2.525 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.370 -6.573 -3.584 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.579 -4.405 -2.627 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.021 -6.138 -4.718 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.231 -3.973 -3.763 1.00 0.00 C ATOM 114 CZ TYR A 7 1.456 -4.833 -4.815 1.00 0.00 C ATOM 115 OH TYR A 7 2.103 -4.388 -5.952 1.00 0.00 O ATOM 0 H TYR A 7 -2.970 -4.652 -1.421 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.051 -7.331 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.589 -5.418 -0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.086 -7.062 -0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.035 -7.598 -3.521 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.410 -3.717 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.191 -6.823 -5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.569 -2.949 -3.828 1.00 0.00 H new ATOM 0 HH TYR A 7 2.337 -3.442 -5.846 1.00 0.00 H new ATOM 125 N CYS A 8 -2.951 -6.299 0.575 1.00 0.00 N ATOM 126 CA CYS A 8 -3.644 -6.720 1.822 1.00 0.00 C ATOM 127 C CYS A 8 -4.979 -5.964 1.867 1.00 0.00 C ATOM 128 O CYS A 8 -5.831 -6.208 1.034 1.00 0.00 O ATOM 129 CB CYS A 8 -2.694 -6.372 3.003 1.00 0.00 C ATOM 130 SG CYS A 8 -2.174 -4.657 3.270 1.00 0.00 S ATOM 0 H CYS A 8 -2.637 -5.329 0.570 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.865 -7.786 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.178 -6.711 3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.791 -6.970 2.880 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.051 -4.057 2.123 1.00 0.00 H new ATOM 135 N GLU A 9 -5.135 -5.082 2.819 1.00 0.00 N ATOM 136 CA GLU A 9 -6.401 -4.298 2.941 1.00 0.00 C ATOM 137 C GLU A 9 -6.197 -2.977 3.701 1.00 0.00 C ATOM 138 O GLU A 9 -6.998 -2.607 4.536 1.00 0.00 O ATOM 139 CB GLU A 9 -7.458 -5.220 3.647 1.00 0.00 C ATOM 140 CG GLU A 9 -6.870 -5.953 4.892 1.00 0.00 C ATOM 141 CD GLU A 9 -6.409 -4.961 5.978 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.288 -4.411 6.624 1.00 0.00 O ATOM 143 OE2 GLU A 9 -5.202 -4.808 6.094 1.00 0.00 O ATOM 0 H GLU A 9 -4.431 -4.869 3.526 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.753 -4.008 1.951 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.314 -4.618 3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.826 -5.958 2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.623 -6.623 5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.027 -6.572 4.584 1.00 0.00 H new ATOM 150 N LEU A 10 -5.135 -2.275 3.397 1.00 0.00 N ATOM 151 CA LEU A 10 -4.898 -0.983 4.115 1.00 0.00 C ATOM 152 C LEU A 10 -5.579 0.111 3.291 1.00 0.00 C ATOM 153 O LEU A 10 -5.666 0.008 2.084 1.00 0.00 O ATOM 154 CB LEU A 10 -3.368 -0.766 4.230 1.00 0.00 C ATOM 155 CG LEU A 10 -3.077 0.577 4.975 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.771 0.434 5.778 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.862 1.722 3.946 1.00 0.00 C ATOM 0 H LEU A 10 -4.436 -2.531 2.700 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.308 -0.975 5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.913 -1.597 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.919 -0.746 3.237 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.921 0.804 5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.561 1.367 6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.876 -0.373 6.504 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.949 0.206 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.660 2.653 4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.016 1.479 3.303 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.759 1.838 3.338 1.00 0.00 H new ATOM 169 N ARG A 11 -6.037 1.120 3.988 1.00 0.00 N ATOM 170 CA ARG A 11 -6.735 2.266 3.332 1.00 0.00 C ATOM 171 C ARG A 11 -6.052 3.604 3.679 1.00 0.00 C ATOM 172 O ARG A 11 -5.577 3.799 4.781 1.00 0.00 O ATOM 173 CB ARG A 11 -8.200 2.208 3.817 1.00 0.00 C ATOM 174 CG ARG A 11 -8.278 2.530 5.339 1.00 0.00 C ATOM 175 CD ARG A 11 -9.339 1.662 6.037 1.00 0.00 C ATOM 176 NE ARG A 11 -8.826 0.249 6.080 1.00 0.00 N ATOM 177 CZ ARG A 11 -8.521 -0.360 7.202 1.00 0.00 C ATOM 178 NH1 ARG A 11 -8.846 0.139 8.363 1.00 0.00 N ATOM 179 NH2 ARG A 11 -7.875 -1.490 7.126 1.00 0.00 N ATOM 0 H ARG A 11 -5.955 1.198 5.002 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.692 2.196 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.805 2.921 3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.615 1.218 3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.305 2.360 5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.517 3.584 5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.529 2.030 7.045 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.285 1.708 5.497 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.710 -0.257 5.202 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.350 1.024 8.415 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.596 -0.356 9.219 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.623 -1.873 6.215 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.622 -1.991 7.978 1.00 0.00 H new ATOM 193 N SER A 12 -6.031 4.480 2.709 1.00 0.00 N ATOM 194 CA SER A 12 -5.416 5.834 2.859 1.00 0.00 C ATOM 195 C SER A 12 -6.289 6.875 2.138 1.00 0.00 C ATOM 196 O SER A 12 -7.181 6.534 1.385 1.00 0.00 O ATOM 197 CB SER A 12 -4.004 5.805 2.244 1.00 0.00 C ATOM 198 OG SER A 12 -3.504 7.122 2.439 1.00 0.00 O ATOM 0 H SER A 12 -6.429 4.306 1.786 1.00 0.00 H new ATOM 0 HA SER A 12 -5.348 6.104 3.913 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.373 5.064 2.734 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.037 5.546 1.186 1.00 0.00 H new ATOM 0 HG SER A 12 -3.040 7.172 3.301 1.00 0.00 H new ATOM 204 N ALA A 13 -5.994 8.122 2.389 1.00 0.00 N ATOM 205 CA ALA A 13 -6.749 9.248 1.758 1.00 0.00 C ATOM 206 C ALA A 13 -5.770 10.083 0.924 1.00 0.00 C ATOM 207 O ALA A 13 -6.142 11.090 0.352 1.00 0.00 O ATOM 208 CB ALA A 13 -7.370 10.100 2.863 1.00 0.00 C ATOM 0 H ALA A 13 -5.246 8.415 3.018 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.542 8.872 1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.924 10.926 2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.047 9.487 3.458 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.582 10.496 3.504 1.00 0.00 H new ATOM 214 N ASP A 14 -4.542 9.625 0.890 1.00 0.00 N ATOM 215 CA ASP A 14 -3.466 10.322 0.128 1.00 0.00 C ATOM 216 C ASP A 14 -2.809 9.341 -0.848 1.00 0.00 C ATOM 217 O ASP A 14 -3.254 8.218 -1.004 1.00 0.00 O ATOM 218 CB ASP A 14 -2.420 10.855 1.130 1.00 0.00 C ATOM 219 CG ASP A 14 -3.120 11.587 2.293 1.00 0.00 C ATOM 220 OD1 ASP A 14 -3.647 10.882 3.142 1.00 0.00 O ATOM 221 OD2 ASP A 14 -3.094 12.806 2.267 1.00 0.00 O ATOM 0 H ASP A 14 -4.237 8.778 1.370 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.885 11.152 -0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.823 10.029 1.517 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.734 11.534 0.624 1.00 0.00 H new ATOM 226 N SER A 15 -1.759 9.817 -1.465 1.00 0.00 N ATOM 227 CA SER A 15 -0.988 9.004 -2.448 1.00 0.00 C ATOM 228 C SER A 15 0.332 8.641 -1.750 1.00 0.00 C ATOM 229 O SER A 15 0.719 7.489 -1.746 1.00 0.00 O ATOM 230 CB SER A 15 -0.767 9.858 -3.718 1.00 0.00 C ATOM 231 OG SER A 15 -0.051 11.010 -3.294 1.00 0.00 O ATOM 0 H SER A 15 -1.396 10.760 -1.324 1.00 0.00 H new ATOM 0 HA SER A 15 -1.500 8.093 -2.757 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.204 9.303 -4.469 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.718 10.135 -4.173 1.00 0.00 H new ATOM 0 HG SER A 15 0.120 11.591 -4.064 1.00 0.00 H new ATOM 237 N SER A 16 0.983 9.635 -1.189 1.00 0.00 N ATOM 238 CA SER A 16 2.283 9.443 -0.460 1.00 0.00 C ATOM 239 C SER A 16 2.245 8.174 0.429 1.00 0.00 C ATOM 240 O SER A 16 2.998 7.239 0.246 1.00 0.00 O ATOM 241 CB SER A 16 2.535 10.722 0.383 1.00 0.00 C ATOM 242 OG SER A 16 1.329 10.945 1.109 1.00 0.00 O ATOM 0 H SER A 16 0.657 10.601 -1.207 1.00 0.00 H new ATOM 0 HA SER A 16 3.098 9.294 -1.168 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.380 10.586 1.058 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.771 11.573 -0.256 1.00 0.00 H new ATOM 0 HG SER A 16 1.426 11.745 1.667 1.00 0.00 H new ATOM 248 N ASN A 17 1.340 8.219 1.372 1.00 0.00 N ATOM 249 CA ASN A 17 1.109 7.112 2.353 1.00 0.00 C ATOM 250 C ASN A 17 1.078 5.747 1.653 1.00 0.00 C ATOM 251 O ASN A 17 1.732 4.812 2.062 1.00 0.00 O ATOM 252 CB ASN A 17 -0.229 7.372 3.073 1.00 0.00 C ATOM 253 CG ASN A 17 -0.164 8.703 3.842 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.073 9.768 3.265 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.206 8.697 5.145 1.00 0.00 N ATOM 0 H ASN A 17 0.721 9.018 1.508 1.00 0.00 H new ATOM 0 HA ASN A 17 1.928 7.091 3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.042 7.401 2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.445 6.555 3.761 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.163 9.576 5.661 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.282 7.813 5.649 1.00 0.00 H new ATOM 262 N LEU A 18 0.309 5.681 0.599 1.00 0.00 N ATOM 263 CA LEU A 18 0.178 4.413 -0.176 1.00 0.00 C ATOM 264 C LEU A 18 1.532 4.013 -0.763 1.00 0.00 C ATOM 265 O LEU A 18 2.013 2.938 -0.456 1.00 0.00 O ATOM 266 CB LEU A 18 -0.921 4.680 -1.266 1.00 0.00 C ATOM 267 CG LEU A 18 -1.328 3.440 -2.129 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.238 3.059 -3.159 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.704 2.233 -1.236 1.00 0.00 C ATOM 0 H LEU A 18 -0.240 6.461 0.238 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.126 3.570 0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.813 5.065 -0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.563 5.464 -1.934 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.213 3.726 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.567 2.193 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.066 3.898 -3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.688 2.817 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.982 1.387 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.850 1.959 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.545 2.501 -0.597 1.00 0.00 H new ATOM 281 N LYS A 19 2.099 4.869 -1.579 1.00 0.00 N ATOM 282 CA LYS A 19 3.432 4.573 -2.205 1.00 0.00 C ATOM 283 C LYS A 19 4.387 3.904 -1.204 1.00 0.00 C ATOM 284 O LYS A 19 4.926 2.843 -1.466 1.00 0.00 O ATOM 285 CB LYS A 19 4.055 5.899 -2.734 1.00 0.00 C ATOM 286 CG LYS A 19 3.675 6.143 -4.213 1.00 0.00 C ATOM 287 CD LYS A 19 2.159 6.351 -4.396 1.00 0.00 C ATOM 288 CE LYS A 19 1.868 6.542 -5.895 1.00 0.00 C ATOM 289 NZ LYS A 19 0.421 6.822 -6.105 1.00 0.00 N ATOM 0 H LYS A 19 1.694 5.768 -1.842 1.00 0.00 H new ATOM 0 HA LYS A 19 3.280 3.878 -3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.711 6.734 -2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.140 5.859 -2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.208 7.019 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.999 5.294 -4.815 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.610 5.492 -4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.826 7.222 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.466 7.365 -6.287 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.157 5.647 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.141 6.506 -7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.138 6.312 -5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.248 7.844 -6.015 1.00 0.00 H new ATOM 303 N THR A 20 4.554 4.550 -0.074 1.00 0.00 N ATOM 304 CA THR A 20 5.459 3.995 0.977 1.00 0.00 C ATOM 305 C THR A 20 4.934 2.655 1.521 1.00 0.00 C ATOM 306 O THR A 20 5.693 1.706 1.558 1.00 0.00 O ATOM 307 CB THR A 20 5.610 5.019 2.150 1.00 0.00 C ATOM 308 OG1 THR A 20 4.308 5.322 2.631 1.00 0.00 O ATOM 309 CG2 THR A 20 6.147 6.372 1.655 1.00 0.00 C ATOM 0 H THR A 20 4.104 5.434 0.163 1.00 0.00 H new ATOM 0 HA THR A 20 6.432 3.817 0.519 1.00 0.00 H new ATOM 0 HB THR A 20 6.279 4.577 2.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.653 5.171 1.918 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.239 7.057 2.498 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.125 6.229 1.195 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.459 6.790 0.920 1.00 0.00 H new ATOM 317 N HIS A 21 3.679 2.598 1.925 1.00 0.00 N ATOM 318 CA HIS A 21 3.098 1.325 2.464 1.00 0.00 C ATOM 319 C HIS A 21 3.604 0.076 1.716 1.00 0.00 C ATOM 320 O HIS A 21 4.174 -0.818 2.311 1.00 0.00 O ATOM 321 CB HIS A 21 1.550 1.393 2.373 1.00 0.00 C ATOM 322 CG HIS A 21 0.980 0.012 2.733 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.992 -0.526 3.908 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.372 -0.935 1.930 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.447 -1.701 3.861 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.051 -1.990 2.647 1.00 0.00 N ATOM 0 H HIS A 21 3.032 3.386 1.902 1.00 0.00 H new ATOM 0 HA HIS A 21 3.421 1.230 3.501 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.163 2.152 3.054 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.242 1.680 1.368 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.374 -0.091 4.748 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.188 -0.825 0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.334 -2.356 4.712 1.00 0.00 H new ATOM 334 N ILE A 22 3.368 0.084 0.425 1.00 0.00 N ATOM 335 CA ILE A 22 3.792 -1.055 -0.446 1.00 0.00 C ATOM 336 C ILE A 22 5.298 -1.306 -0.362 1.00 0.00 C ATOM 337 O ILE A 22 5.719 -2.365 0.062 1.00 0.00 O ATOM 338 CB ILE A 22 3.387 -0.763 -1.941 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.848 -0.888 -2.170 1.00 0.00 C ATOM 340 CG2 ILE A 22 4.096 -1.736 -2.924 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.084 0.256 -1.524 1.00 0.00 C ATOM 0 H ILE A 22 2.894 0.842 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 22 3.283 -1.951 -0.090 1.00 0.00 H new ATOM 0 HB ILE A 22 3.701 0.262 -2.136 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.640 -0.905 -3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.496 -1.836 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.793 -1.506 -3.946 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.176 -1.624 -2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.816 -2.762 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.017 0.130 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.270 0.257 -0.450 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.416 1.202 -1.951 1.00 0.00 H new ATOM 353 N LYS A 23 6.066 -0.328 -0.772 1.00 0.00 N ATOM 354 CA LYS A 23 7.553 -0.465 -0.741 1.00 0.00 C ATOM 355 C LYS A 23 8.092 -1.115 0.544 1.00 0.00 C ATOM 356 O LYS A 23 9.033 -1.881 0.494 1.00 0.00 O ATOM 357 CB LYS A 23 8.185 0.938 -0.934 1.00 0.00 C ATOM 358 CG LYS A 23 9.711 0.746 -1.110 1.00 0.00 C ATOM 359 CD LYS A 23 10.322 1.975 -1.795 1.00 0.00 C ATOM 360 CE LYS A 23 11.826 1.716 -2.010 1.00 0.00 C ATOM 361 NZ LYS A 23 12.426 2.806 -2.828 1.00 0.00 N ATOM 0 H LYS A 23 5.724 0.564 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 23 7.832 -1.138 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.759 1.433 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.976 1.573 -0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.180 0.591 -0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.907 -0.146 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.829 2.161 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.174 2.864 -1.181 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.333 1.654 -1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.969 0.757 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.440 2.619 -2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.953 2.846 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.305 3.715 -2.337 1.00 0.00 H new ATOM 375 N THR A 24 7.470 -0.786 1.647 1.00 0.00 N ATOM 376 CA THR A 24 7.898 -1.340 2.967 1.00 0.00 C ATOM 377 C THR A 24 7.391 -2.720 3.376 1.00 0.00 C ATOM 378 O THR A 24 8.192 -3.606 3.598 1.00 0.00 O ATOM 379 CB THR A 24 7.496 -0.310 4.058 1.00 0.00 C ATOM 380 OG1 THR A 24 8.162 0.893 3.697 1.00 0.00 O ATOM 381 CG2 THR A 24 8.079 -0.668 5.445 1.00 0.00 C ATOM 0 H THR A 24 6.674 -0.149 1.690 1.00 0.00 H new ATOM 0 HA THR A 24 8.971 -1.498 2.861 1.00 0.00 H new ATOM 0 HB THR A 24 6.409 -0.262 4.117 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.949 1.593 4.349 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.770 0.081 6.174 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.711 -1.647 5.753 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.167 -0.691 5.387 1.00 0.00 H new ATOM 389 N LYS A 25 6.101 -2.867 3.445 1.00 0.00 N ATOM 390 CA LYS A 25 5.495 -4.174 3.856 1.00 0.00 C ATOM 391 C LYS A 25 5.246 -5.197 2.754 1.00 0.00 C ATOM 392 O LYS A 25 4.837 -6.302 3.058 1.00 0.00 O ATOM 393 CB LYS A 25 4.160 -3.877 4.569 1.00 0.00 C ATOM 394 CG LYS A 25 4.446 -3.220 5.928 1.00 0.00 C ATOM 395 CD LYS A 25 3.117 -3.021 6.686 1.00 0.00 C ATOM 396 CE LYS A 25 3.408 -2.570 8.128 1.00 0.00 C ATOM 397 NZ LYS A 25 4.134 -3.647 8.865 1.00 0.00 N ATOM 0 H LYS A 25 5.427 -2.132 3.233 1.00 0.00 H new ATOM 0 HA LYS A 25 6.242 -4.645 4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.546 -3.218 3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.596 -4.799 4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.122 -3.845 6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.943 -2.261 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.505 -2.276 6.178 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.548 -3.951 6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.005 -1.658 8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.475 -2.334 8.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.990 -3.526 9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.769 -4.575 8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.150 -3.591 8.650 1.00 0.00 H new ATOM 411 N HIS A 26 5.489 -4.837 1.523 1.00 0.00 N ATOM 412 CA HIS A 26 5.262 -5.807 0.404 1.00 0.00 C ATOM 413 C HIS A 26 6.497 -6.000 -0.484 1.00 0.00 C ATOM 414 O HIS A 26 6.720 -7.087 -0.981 1.00 0.00 O ATOM 415 CB HIS A 26 4.075 -5.306 -0.456 1.00 0.00 C ATOM 416 CG HIS A 26 2.775 -5.300 0.362 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.329 -6.298 1.055 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.820 -4.311 0.544 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.206 -5.979 1.620 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.856 -4.752 1.327 1.00 0.00 N ATOM 0 H HIS A 26 5.833 -3.919 1.241 1.00 0.00 H new ATOM 0 HA HIS A 26 5.043 -6.778 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.284 -4.301 -0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.957 -5.946 -1.330 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.792 -7.202 1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.860 -3.324 0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.633 -6.641 2.252 1.00 0.00 H new ATOM 428 N SER A 27 7.262 -4.951 -0.657 1.00 0.00 N ATOM 429 CA SER A 27 8.494 -5.029 -1.516 1.00 0.00 C ATOM 430 C SER A 27 9.875 -4.970 -0.835 1.00 0.00 C ATOM 431 O SER A 27 10.836 -5.356 -1.472 1.00 0.00 O ATOM 432 CB SER A 27 8.421 -3.896 -2.545 1.00 0.00 C ATOM 433 OG SER A 27 7.169 -4.079 -3.191 1.00 0.00 O ATOM 0 H SER A 27 7.089 -4.037 -0.239 1.00 0.00 H new ATOM 0 HA SER A 27 8.458 -6.036 -1.931 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.480 -2.919 -2.064 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.246 -3.952 -3.256 1.00 0.00 H new ATOM 0 HG SER A 27 7.047 -3.383 -3.870 1.00 0.00 H new