USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 220 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 5 TYR OH : rot 180:sc= 0.832 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= -0.0295 (180deg=-0.195) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00281 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.385 8.665 4.251 1.00 0.00 N ATOM 30 CA LEU A 3 3.048 8.167 4.534 1.00 0.00 C ATOM 31 C LEU A 3 2.798 6.877 3.766 1.00 0.00 C ATOM 32 O LEU A 3 2.676 6.891 2.540 1.00 0.00 O ATOM 33 CB LEU A 3 1.979 9.208 4.170 1.00 0.00 C ATOM 34 CG LEU A 3 1.908 10.444 5.076 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.050 11.406 4.787 1.00 0.00 C ATOM 36 CD2 LEU A 3 0.569 11.145 4.910 1.00 0.00 C ATOM 0 HA LEU A 3 2.981 7.970 5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.158 9.541 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.005 8.718 4.180 1.00 0.00 H new ATOM 0 HG LEU A 3 2.005 10.110 6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.972 12.272 5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.002 10.903 4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.996 11.733 3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.533 12.020 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.448 11.457 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.236 10.461 5.179 1.00 0.00 H new ATOM 48 N CYS A 4 2.728 5.773 4.493 1.00 0.00 N ATOM 49 CA CYS A 4 2.503 4.461 3.902 1.00 0.00 C ATOM 50 C CYS A 4 1.781 3.561 4.896 1.00 0.00 C ATOM 51 O CYS A 4 1.683 3.891 6.077 1.00 0.00 O ATOM 52 CB CYS A 4 3.831 3.808 3.510 1.00 0.00 C ATOM 53 SG CYS A 4 4.798 4.710 2.252 1.00 0.00 S ATOM 0 H CYS A 4 2.825 5.760 5.508 1.00 0.00 H new ATOM 0 HA CYS A 4 1.893 4.591 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.442 3.699 4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.628 2.804 3.138 1.00 0.00 H new ATOM 58 N TYR A 5 1.285 2.425 4.421 1.00 0.00 N ATOM 59 CA TYR A 5 0.586 1.483 5.284 1.00 0.00 C ATOM 60 C TYR A 5 0.676 0.059 4.754 1.00 0.00 C ATOM 61 O TYR A 5 0.475 -0.207 3.562 1.00 0.00 O ATOM 62 CB TYR A 5 -0.876 1.910 5.521 1.00 0.00 C ATOM 63 CG TYR A 5 -1.678 2.251 4.278 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.095 1.265 3.395 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.037 3.565 4.004 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.844 1.575 2.278 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.784 3.882 2.885 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.184 2.883 2.027 1.00 0.00 C ATOM 69 OH TYR A 5 -3.933 3.193 0.916 1.00 0.00 O ATOM 0 H TYR A 5 1.354 2.135 3.446 1.00 0.00 H new ATOM 0 HA TYR A 5 1.089 1.497 6.251 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.387 1.106 6.050 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.878 2.778 6.180 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.828 0.236 3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.727 4.351 4.676 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.162 0.793 1.604 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.052 4.909 2.685 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.087 4.160 0.885 1.00 0.00 H new ATOM 79 N CYS A 6 0.988 -0.848 5.669 1.00 0.00 N ATOM 80 CA CYS A 6 1.113 -2.260 5.365 1.00 0.00 C ATOM 81 C CYS A 6 -0.223 -2.939 5.604 1.00 0.00 C ATOM 82 O CYS A 6 -0.757 -2.880 6.711 1.00 0.00 O ATOM 83 CB CYS A 6 2.181 -2.891 6.253 1.00 0.00 C ATOM 84 SG CYS A 6 2.281 -4.704 6.136 1.00 0.00 S ATOM 0 H CYS A 6 1.162 -0.620 6.648 1.00 0.00 H new ATOM 0 HA CYS A 6 1.406 -2.384 4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.151 -2.468 5.990 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.983 -2.616 7.289 1.00 0.00 H new ATOM 89 N ARG A 7 -0.778 -3.556 4.574 1.00 0.00 N ATOM 90 CA ARG A 7 -2.074 -4.213 4.697 1.00 0.00 C ATOM 91 C ARG A 7 -2.205 -5.384 3.736 1.00 0.00 C ATOM 92 O ARG A 7 -1.771 -5.310 2.591 1.00 0.00 O ATOM 93 CB ARG A 7 -3.197 -3.213 4.418 1.00 0.00 C ATOM 94 CG ARG A 7 -3.374 -2.162 5.502 1.00 0.00 C ATOM 95 CD ARG A 7 -3.991 -0.883 4.961 1.00 0.00 C ATOM 96 NE ARG A 7 -5.333 -1.091 4.407 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.580 -1.392 3.126 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.586 -1.457 2.247 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.823 -1.619 2.722 1.00 0.00 N ATOM 0 H ARG A 7 -0.356 -3.617 3.647 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.151 -4.592 5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.997 -2.713 3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.133 -3.758 4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.006 -2.562 6.295 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.406 -1.936 5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.043 -0.144 5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.343 -0.471 4.187 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.129 -1.001 5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.628 -1.277 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.781 -1.687 1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.594 -1.564 3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.008 -1.848 1.745 1.00 0.00 H new ATOM 113 N LYS A 8 -2.834 -6.451 4.205 1.00 0.00 N ATOM 114 CA LYS A 8 -3.060 -7.638 3.388 1.00 0.00 C ATOM 115 C LYS A 8 -4.292 -7.432 2.509 1.00 0.00 C ATOM 116 O LYS A 8 -5.223 -8.238 2.504 1.00 0.00 O ATOM 117 CB LYS A 8 -3.243 -8.858 4.283 1.00 0.00 C ATOM 118 CG LYS A 8 -3.186 -10.185 3.540 1.00 0.00 C ATOM 119 CD LYS A 8 -3.523 -11.353 4.453 1.00 0.00 C ATOM 120 CE LYS A 8 -4.937 -11.242 5.003 1.00 0.00 C ATOM 121 NZ LYS A 8 -5.279 -12.386 5.891 1.00 0.00 N ATOM 0 H LYS A 8 -3.200 -6.521 5.154 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.194 -7.804 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.471 -8.851 5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.203 -8.780 4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.884 -10.164 2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.190 -10.326 3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.418 -12.288 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.812 -11.387 5.279 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.038 -10.309 5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.646 -11.200 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.250 -12.273 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.207 -13.275 5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.619 -12.411 6.694 1.00 0.00 H new ATOM 135 N GLY A 9 -4.293 -6.325 1.794 1.00 0.00 N ATOM 136 CA GLY A 9 -5.404 -5.987 0.933 1.00 0.00 C ATOM 137 C GLY A 9 -5.141 -4.727 0.138 1.00 0.00 C ATOM 138 O GLY A 9 -4.274 -3.932 0.503 1.00 0.00 O ATOM 0 H GLY A 9 -3.534 -5.644 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.597 -6.814 0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.303 -5.855 1.536 1.00 0.00 H new ATOM 142 N HIS A 10 -5.883 -4.560 -0.959 1.00 0.00 N ATOM 143 CA HIS A 10 -5.733 -3.400 -1.842 1.00 0.00 C ATOM 144 C HIS A 10 -5.747 -2.086 -1.057 1.00 0.00 C ATOM 145 O HIS A 10 -6.398 -1.975 -0.012 1.00 0.00 O ATOM 146 CB HIS A 10 -6.830 -3.383 -2.922 1.00 0.00 C ATOM 147 CG HIS A 10 -8.185 -2.933 -2.445 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.929 -3.618 -1.503 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.928 -1.853 -2.790 1.00 0.00 C ATOM 150 CE1 HIS A 10 -10.066 -2.980 -1.293 1.00 0.00 C ATOM 151 NE2 HIS A 10 -10.090 -1.907 -2.061 1.00 0.00 N ATOM 0 H HIS A 10 -6.600 -5.220 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.762 -3.492 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.511 -2.728 -3.733 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.923 -4.385 -3.340 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.656 -1.091 -3.506 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.844 -3.285 -0.609 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.849 -1.227 -2.106 1.00 0.00 H new ATOM 159 N CYS A 11 -5.012 -1.111 -1.570 1.00 0.00 N ATOM 160 CA CYS A 11 -4.888 0.206 -0.951 1.00 0.00 C ATOM 161 C CYS A 11 -6.247 0.883 -0.757 1.00 0.00 C ATOM 162 O CYS A 11 -7.242 0.513 -1.385 1.00 0.00 O ATOM 163 CB CYS A 11 -3.990 1.083 -1.816 1.00 0.00 C ATOM 164 SG CYS A 11 -2.599 0.180 -2.576 1.00 0.00 S ATOM 0 H CYS A 11 -4.479 -1.209 -2.434 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.449 0.073 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.591 1.538 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.595 1.896 -1.207 1.00 0.00 H new ATOM 169 N LYS A 12 -6.276 1.877 0.120 1.00 0.00 N ATOM 170 CA LYS A 12 -7.497 2.615 0.409 1.00 0.00 C ATOM 171 C LYS A 12 -7.887 3.516 -0.758 1.00 0.00 C ATOM 172 O LYS A 12 -7.078 4.309 -1.234 1.00 0.00 O ATOM 173 CB LYS A 12 -7.319 3.466 1.670 1.00 0.00 C ATOM 174 CG LYS A 12 -7.174 2.659 2.952 1.00 0.00 C ATOM 175 CD LYS A 12 -8.496 2.038 3.381 1.00 0.00 C ATOM 176 CE LYS A 12 -9.534 3.098 3.731 1.00 0.00 C ATOM 177 NZ LYS A 12 -9.094 3.967 4.859 1.00 0.00 N ATOM 0 H LYS A 12 -5.461 2.192 0.647 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.293 1.887 0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.437 4.095 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.176 4.133 1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.434 1.873 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.800 3.304 3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.878 1.407 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.331 1.392 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.730 3.715 2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.473 2.611 3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.899 4.533 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.739 3.374 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.337 4.601 4.534 1.00 0.00 H new ATOM 191 N ARG A 13 -9.143 3.388 -1.187 1.00 0.00 N ATOM 192 CA ARG A 13 -9.700 4.191 -2.280 1.00 0.00 C ATOM 193 C ARG A 13 -8.953 4.015 -3.601 1.00 0.00 C ATOM 194 O ARG A 13 -9.020 4.885 -4.469 1.00 0.00 O ATOM 195 CB ARG A 13 -9.724 5.673 -1.886 1.00 0.00 C ATOM 196 CG ARG A 13 -11.090 6.171 -1.431 1.00 0.00 C ATOM 197 CD ARG A 13 -11.955 6.591 -2.614 1.00 0.00 C ATOM 198 NE ARG A 13 -12.203 5.490 -3.550 1.00 0.00 N ATOM 199 CZ ARG A 13 -13.133 4.548 -3.376 1.00 0.00 C ATOM 200 NH1 ARG A 13 -13.984 4.625 -2.355 1.00 0.00 N ATOM 201 NH2 ARG A 13 -13.229 3.543 -4.240 1.00 0.00 N ATOM 0 H ARG A 13 -9.805 2.724 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.715 3.830 -2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.003 5.837 -1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.396 6.270 -2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.596 5.386 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.963 7.016 -0.754 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.908 6.972 -2.246 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.468 7.410 -3.143 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.627 5.440 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.927 5.406 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.693 3.903 -2.226 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.592 3.492 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.939 2.823 -4.108 1.00 0.00 H new ATOM 215 N GLY A 14 -8.267 2.893 -3.772 1.00 0.00 N ATOM 216 CA GLY A 14 -7.556 2.666 -5.012 1.00 0.00 C ATOM 217 C GLY A 14 -6.568 1.525 -4.928 1.00 0.00 C ATOM 218 O GLY A 14 -6.868 0.471 -4.363 1.00 0.00 O ATOM 0 H GLY A 14 -8.191 2.145 -3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.276 2.458 -5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.027 3.577 -5.293 1.00 0.00 H new ATOM 222 N GLY A 15 -5.393 1.737 -5.500 1.00 0.00 N ATOM 223 CA GLY A 15 -4.364 0.722 -5.499 1.00 0.00 C ATOM 224 C GLY A 15 -2.996 1.302 -5.792 1.00 0.00 C ATOM 225 O GLY A 15 -2.322 0.880 -6.726 1.00 0.00 O ATOM 0 H GLY A 15 -5.133 2.604 -5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.347 0.224 -4.530 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.603 -0.038 -6.243 1.00 0.00 H new ATOM 229 N ARG A 16 -2.584 2.270 -4.984 1.00 0.00 N ATOM 230 CA ARG A 16 -1.284 2.902 -5.157 1.00 0.00 C ATOM 231 C ARG A 16 -0.219 2.115 -4.393 1.00 0.00 C ATOM 232 O ARG A 16 0.400 2.616 -3.444 1.00 0.00 O ATOM 233 CB ARG A 16 -1.324 4.361 -4.687 1.00 0.00 C ATOM 234 CG ARG A 16 -0.118 5.178 -5.132 1.00 0.00 C ATOM 235 CD ARG A 16 -0.212 6.625 -4.669 1.00 0.00 C ATOM 236 NE ARG A 16 -1.377 7.323 -5.227 1.00 0.00 N ATOM 237 CZ ARG A 16 -1.513 7.661 -6.515 1.00 0.00 C ATOM 238 NH1 ARG A 16 -0.549 7.391 -7.391 1.00 0.00 N ATOM 239 NH2 ARG A 16 -2.618 8.279 -6.922 1.00 0.00 N ATOM 0 H ARG A 16 -3.131 2.634 -4.204 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.029 2.899 -6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.231 4.831 -5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.385 4.382 -3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.792 4.728 -4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.040 5.149 -6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.265 6.651 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.696 7.154 -4.957 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.135 7.567 -4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.303 6.922 -7.083 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.662 7.653 -8.370 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.358 8.494 -6.254 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.726 8.538 -7.903 1.00 0.00 H new ATOM 253 N VAL A 17 -0.032 0.871 -4.816 1.00 0.00 N ATOM 254 CA VAL A 17 0.937 -0.025 -4.203 1.00 0.00 C ATOM 255 C VAL A 17 2.355 0.438 -4.520 1.00 0.00 C ATOM 256 O VAL A 17 2.681 0.721 -5.671 1.00 0.00 O ATOM 257 CB VAL A 17 0.756 -1.478 -4.702 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.663 -2.431 -3.940 1.00 0.00 C ATOM 259 CG2 VAL A 17 -0.697 -1.915 -4.586 1.00 0.00 C ATOM 0 H VAL A 17 -0.547 0.457 -5.592 1.00 0.00 H new ATOM 0 HA VAL A 17 0.771 -0.002 -3.126 1.00 0.00 H new ATOM 0 HB VAL A 17 1.038 -1.508 -5.754 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.517 -3.446 -4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.703 -2.138 -4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.421 -2.393 -2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.798 -2.940 -4.943 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.011 -1.861 -3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.324 -1.257 -5.188 1.00 0.00 H new ATOM 269 N ARG A 18 3.191 0.516 -3.499 1.00 0.00 N ATOM 270 CA ARG A 18 4.569 0.942 -3.682 1.00 0.00 C ATOM 271 C ARG A 18 5.512 -0.246 -3.563 1.00 0.00 C ATOM 272 O ARG A 18 6.619 -0.228 -4.095 1.00 0.00 O ATOM 273 CB ARG A 18 4.935 2.033 -2.676 1.00 0.00 C ATOM 274 CG ARG A 18 4.109 3.296 -2.849 1.00 0.00 C ATOM 275 CD ARG A 18 4.264 3.880 -4.247 1.00 0.00 C ATOM 276 NE ARG A 18 5.519 4.618 -4.410 1.00 0.00 N ATOM 277 CZ ARG A 18 5.724 5.852 -3.940 1.00 0.00 C ATOM 278 NH1 ARG A 18 4.756 6.490 -3.294 1.00 0.00 N ATOM 279 NH2 ARG A 18 6.892 6.456 -4.115 1.00 0.00 N ATOM 0 H ARG A 18 2.941 0.291 -2.536 1.00 0.00 H new ATOM 0 HA ARG A 18 4.672 1.360 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.796 1.650 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.992 2.278 -2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.059 3.073 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.415 4.036 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.222 3.075 -4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.426 4.545 -4.455 1.00 0.00 H new ATOM 0 HE ARG A 18 6.281 4.163 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.852 6.038 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.916 7.432 -2.937 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.644 5.978 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.038 7.398 -3.752 1.00 0.00 H new ATOM 293 N GLY A 19 5.057 -1.280 -2.869 1.00 0.00 N ATOM 294 CA GLY A 19 5.866 -2.470 -2.703 1.00 0.00 C ATOM 295 C GLY A 19 5.112 -3.567 -1.990 1.00 0.00 C ATOM 296 O GLY A 19 3.908 -3.449 -1.755 1.00 0.00 O ATOM 0 H GLY A 19 4.143 -1.316 -2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.190 -2.828 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.766 -2.222 -2.140 1.00 0.00 H new ATOM 300 N THR A 20 5.810 -4.627 -1.632 1.00 0.00 N ATOM 301 CA THR A 20 5.201 -5.738 -0.930 1.00 0.00 C ATOM 302 C THR A 20 5.584 -5.706 0.544 1.00 0.00 C ATOM 303 O THR A 20 6.722 -5.394 0.891 1.00 0.00 O ATOM 304 CB THR A 20 5.618 -7.085 -1.550 1.00 0.00 C ATOM 305 OG1 THR A 20 7.008 -7.053 -1.897 1.00 0.00 O ATOM 306 CG2 THR A 20 4.785 -7.394 -2.785 1.00 0.00 C ATOM 0 H THR A 20 6.806 -4.742 -1.818 1.00 0.00 H new ATOM 0 HA THR A 20 4.119 -5.639 -1.022 1.00 0.00 H new ATOM 0 HB THR A 20 5.446 -7.870 -0.813 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.267 -7.913 -2.289 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.098 -8.350 -3.205 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.732 -7.446 -2.510 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.928 -6.608 -3.526 1.00 0.00 H new ATOM 314 N CYS A 21 4.638 -6.025 1.406 1.00 0.00 N ATOM 315 CA CYS A 21 4.889 -6.032 2.836 1.00 0.00 C ATOM 316 C CYS A 21 5.017 -7.471 3.328 1.00 0.00 C ATOM 317 O CYS A 21 4.401 -7.872 4.312 1.00 0.00 O ATOM 318 CB CYS A 21 3.775 -5.300 3.580 1.00 0.00 C ATOM 319 SG CYS A 21 4.117 -5.023 5.346 1.00 0.00 S ATOM 0 H CYS A 21 3.687 -6.283 1.142 1.00 0.00 H new ATOM 0 HA CYS A 21 5.824 -5.508 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.603 -4.337 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.852 -5.873 3.485 1.00 0.00 H new ATOM 324 N GLY A 22 5.812 -8.254 2.619 1.00 0.00 N ATOM 325 CA GLY A 22 5.994 -9.639 2.983 1.00 0.00 C ATOM 326 C GLY A 22 5.140 -10.566 2.147 1.00 0.00 C ATOM 327 O GLY A 22 5.041 -10.398 0.930 1.00 0.00 O ATOM 0 H GLY A 22 6.335 -7.954 1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.043 -9.909 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.747 -9.772 4.036 1.00 0.00 H new ATOM 331 N ILE A 23 4.527 -11.547 2.789 1.00 0.00 N ATOM 332 CA ILE A 23 3.692 -12.510 2.085 1.00 0.00 C ATOM 333 C ILE A 23 2.233 -12.064 2.027 1.00 0.00 C ATOM 334 O ILE A 23 1.566 -11.961 3.052 1.00 0.00 O ATOM 335 CB ILE A 23 3.770 -13.905 2.748 1.00 0.00 C ATOM 336 CG1 ILE A 23 5.227 -14.372 2.830 1.00 0.00 C ATOM 337 CG2 ILE A 23 2.930 -14.912 1.970 1.00 0.00 C ATOM 338 CD1 ILE A 23 5.408 -15.681 3.571 1.00 0.00 C ATOM 0 H ILE A 23 4.591 -11.699 3.796 1.00 0.00 H new ATOM 0 HA ILE A 23 4.078 -12.570 1.067 1.00 0.00 H new ATOM 0 HB ILE A 23 3.371 -13.833 3.760 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.622 -14.479 1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.819 -13.601 3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.996 -15.889 2.450 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.891 -14.584 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.302 -14.984 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.465 -15.947 3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.045 -15.574 4.593 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.845 -16.466 3.066 1.00 0.00 H new ATOM 350 N ARG A 24 1.751 -11.833 0.804 1.00 0.00 N ATOM 351 CA ARG A 24 0.360 -11.428 0.538 1.00 0.00 C ATOM 352 C ARG A 24 0.009 -10.037 1.071 1.00 0.00 C ATOM 353 O ARG A 24 -1.116 -9.575 0.890 1.00 0.00 O ATOM 354 CB ARG A 24 -0.626 -12.463 1.099 1.00 0.00 C ATOM 355 CG ARG A 24 -0.540 -13.823 0.422 1.00 0.00 C ATOM 356 CD ARG A 24 -0.847 -13.731 -1.067 1.00 0.00 C ATOM 357 NE ARG A 24 -2.235 -13.333 -1.332 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.291 -14.142 -1.193 1.00 0.00 C ATOM 359 NH1 ARG A 24 -3.122 -15.413 -0.837 1.00 0.00 N ATOM 360 NH2 ARG A 24 -4.517 -13.680 -1.428 1.00 0.00 N ATOM 0 H ARG A 24 2.317 -11.921 -0.040 1.00 0.00 H new ATOM 0 HA ARG A 24 0.272 -11.379 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.441 -12.586 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.641 -12.079 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.458 -14.237 0.563 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.240 -14.511 0.896 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.172 -13.012 -1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.654 -14.696 -1.535 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.405 -12.376 -1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.183 -15.775 -0.669 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.931 -16.025 -0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.650 -12.710 -1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.323 -14.296 -1.322 1.00 0.00 H new ATOM 374 N PHE A 25 0.955 -9.366 1.706 1.00 0.00 N ATOM 375 CA PHE A 25 0.704 -8.032 2.229 1.00 0.00 C ATOM 376 C PHE A 25 1.157 -6.975 1.233 1.00 0.00 C ATOM 377 O PHE A 25 2.240 -7.076 0.654 1.00 0.00 O ATOM 378 CB PHE A 25 1.401 -7.822 3.574 1.00 0.00 C ATOM 379 CG PHE A 25 0.674 -8.421 4.747 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.437 -9.783 4.820 1.00 0.00 C ATOM 381 CD2 PHE A 25 0.234 -7.612 5.782 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.228 -10.328 5.901 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.432 -8.151 6.865 1.00 0.00 C ATOM 384 CZ PHE A 25 -0.664 -9.510 6.925 1.00 0.00 C ATOM 0 H PHE A 25 1.898 -9.719 1.872 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.370 -7.933 2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.401 -8.252 3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.522 -6.752 3.744 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.776 -10.427 4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.414 -6.548 5.741 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.407 -11.392 5.945 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.771 -7.509 7.665 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.185 -9.933 7.771 1.00 0.00 H new ATOM 394 N LEU A 26 0.325 -5.967 1.033 1.00 0.00 N ATOM 395 CA LEU A 26 0.633 -4.891 0.105 1.00 0.00 C ATOM 396 C LEU A 26 1.113 -3.656 0.858 1.00 0.00 C ATOM 397 O LEU A 26 0.503 -3.238 1.847 1.00 0.00 O ATOM 398 CB LEU A 26 -0.596 -4.531 -0.748 1.00 0.00 C ATOM 399 CG LEU A 26 -1.045 -5.583 -1.775 1.00 0.00 C ATOM 400 CD1 LEU A 26 0.128 -6.039 -2.630 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.711 -6.771 -1.093 1.00 0.00 C ATOM 0 H LEU A 26 -0.575 -5.871 1.504 1.00 0.00 H new ATOM 0 HA LEU A 26 1.428 -5.239 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.431 -4.330 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.384 -3.603 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.783 -5.117 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.214 -6.783 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.544 -5.184 -3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.895 -6.477 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.017 -7.498 -1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.006 -7.237 -0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.586 -6.430 -0.541 1.00 0.00 H new ATOM 413 N TYR A 27 2.195 -3.067 0.379 1.00 0.00 N ATOM 414 CA TYR A 27 2.745 -1.869 0.986 1.00 0.00 C ATOM 415 C TYR A 27 2.313 -0.662 0.162 1.00 0.00 C ATOM 416 O TYR A 27 2.971 -0.290 -0.817 1.00 0.00 O ATOM 417 CB TYR A 27 4.272 -1.957 1.065 1.00 0.00 C ATOM 418 CG TYR A 27 4.913 -0.853 1.875 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.478 -0.567 3.163 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.957 -0.099 1.352 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.066 0.438 3.907 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.548 0.909 2.089 1.00 0.00 C ATOM 423 CZ TYR A 27 6.101 1.172 3.366 1.00 0.00 C ATOM 424 OH TYR A 27 6.687 2.175 4.104 1.00 0.00 O ATOM 0 H TYR A 27 2.712 -3.402 -0.434 1.00 0.00 H new ATOM 0 HA TYR A 27 2.370 -1.767 2.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.548 -2.918 1.499 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.679 -1.935 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.667 -1.139 3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.312 -0.305 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.717 0.648 4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.356 1.488 1.667 1.00 0.00 H new ATOM 0 HH TYR A 27 7.400 2.594 3.579 1.00 0.00 H new ATOM 434 N CYS A 28 1.186 -0.083 0.539 1.00 0.00 N ATOM 435 CA CYS A 28 0.635 1.059 -0.176 1.00 0.00 C ATOM 436 C CYS A 28 1.024 2.371 0.486 1.00 0.00 C ATOM 437 O CYS A 28 1.181 2.436 1.704 1.00 0.00 O ATOM 438 CB CYS A 28 -0.887 0.969 -0.227 1.00 0.00 C ATOM 439 SG CYS A 28 -1.544 -0.539 -1.002 1.00 0.00 S ATOM 0 H CYS A 28 0.631 -0.386 1.340 1.00 0.00 H new ATOM 0 HA CYS A 28 1.046 1.037 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.274 1.034 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.269 1.834 -0.770 1.00 0.00 H new ATOM 444 N CYS A 29 1.143 3.418 -0.315 1.00 0.00 N ATOM 445 CA CYS A 29 1.477 4.737 0.202 1.00 0.00 C ATOM 446 C CYS A 29 0.543 5.777 -0.408 1.00 0.00 C ATOM 447 O CYS A 29 0.516 5.952 -1.628 1.00 0.00 O ATOM 448 CB CYS A 29 2.932 5.100 -0.112 1.00 0.00 C ATOM 449 SG CYS A 29 4.164 3.903 0.502 1.00 0.00 S ATOM 0 H CYS A 29 1.013 3.381 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 29 1.355 4.723 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.044 5.195 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.149 6.078 0.318 1.00 0.00 H new ATOM 454 N PRO A 30 -0.245 6.479 0.425 1.00 0.00 N ATOM 455 CA PRO A 30 -1.184 7.501 -0.041 1.00 0.00 C ATOM 456 C PRO A 30 -0.492 8.830 -0.341 1.00 0.00 C ATOM 457 O PRO A 30 -1.104 9.897 -0.266 1.00 0.00 O ATOM 458 CB PRO A 30 -2.141 7.645 1.141 1.00 0.00 C ATOM 459 CG PRO A 30 -1.304 7.344 2.336 1.00 0.00 C ATOM 460 CD PRO A 30 -0.284 6.326 1.893 1.00 0.00 C ATOM 0 HA PRO A 30 -1.672 7.224 -0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.560 8.650 1.193 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.980 6.954 1.059 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.817 8.246 2.707 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.915 6.954 3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.691 6.517 2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.576 5.316 2.182 1.00 0.00 H new