USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -66:sc= 1.76 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -177:sc= 2.23 (180deg=0.909) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0154 X(o=-0.015,f=-0.35) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0198 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 2.723 8.034 3.110 1.00 0.00 N ATOM 30 CA LEU A 3 3.813 7.097 3.341 1.00 0.00 C ATOM 31 C LEU A 3 3.397 5.710 2.877 1.00 0.00 C ATOM 32 O LEU A 3 2.255 5.303 3.083 1.00 0.00 O ATOM 33 CB LEU A 3 4.209 7.046 4.827 1.00 0.00 C ATOM 34 CG LEU A 3 4.969 8.266 5.375 1.00 0.00 C ATOM 35 CD1 LEU A 3 6.110 8.655 4.447 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.031 9.442 5.608 1.00 0.00 C ATOM 0 HA LEU A 3 4.678 7.438 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.302 6.915 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.824 6.160 4.986 1.00 0.00 H new ATOM 0 HG LEU A 3 5.396 7.987 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.632 9.520 4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.805 7.821 4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.711 8.903 3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.598 10.289 5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.558 9.722 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.264 9.159 6.329 1.00 0.00 H new ATOM 48 N CYS A 4 4.319 5.003 2.245 1.00 0.00 N ATOM 49 CA CYS A 4 4.047 3.664 1.740 1.00 0.00 C ATOM 50 C CYS A 4 3.860 2.663 2.880 1.00 0.00 C ATOM 51 O CYS A 4 4.571 2.710 3.883 1.00 0.00 O ATOM 52 CB CYS A 4 5.187 3.206 0.834 1.00 0.00 C ATOM 53 SG CYS A 4 5.536 4.327 -0.562 1.00 0.00 S ATOM 0 H CYS A 4 5.267 5.334 2.068 1.00 0.00 H new ATOM 0 HA CYS A 4 3.119 3.705 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.091 3.099 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.948 2.218 0.440 1.00 0.00 H new ATOM 58 N TYR A 5 2.912 1.751 2.706 1.00 0.00 N ATOM 59 CA TYR A 5 2.628 0.723 3.699 1.00 0.00 C ATOM 60 C TYR A 5 2.002 -0.487 3.019 1.00 0.00 C ATOM 61 O TYR A 5 1.408 -0.363 1.949 1.00 0.00 O ATOM 62 CB TYR A 5 1.722 1.261 4.821 1.00 0.00 C ATOM 63 CG TYR A 5 0.477 1.990 4.349 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.497 1.345 3.595 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.280 3.327 4.665 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.627 2.014 3.169 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.849 4.002 4.244 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.798 3.341 3.496 1.00 0.00 C ATOM 69 OH TYR A 5 -2.924 4.008 3.070 1.00 0.00 O ATOM 0 H TYR A 5 2.321 1.703 1.876 1.00 0.00 H new ATOM 0 HA TYR A 5 3.566 0.420 4.164 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.418 0.427 5.453 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.306 1.938 5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.367 0.304 3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.023 3.849 5.250 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.373 1.499 2.582 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.987 5.042 4.500 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.911 4.080 2.093 1.00 0.00 H new ATOM 79 N CYS A 6 2.165 -1.655 3.615 1.00 0.00 N ATOM 80 CA CYS A 6 1.632 -2.879 3.032 1.00 0.00 C ATOM 81 C CYS A 6 0.141 -3.046 3.308 1.00 0.00 C ATOM 82 O CYS A 6 -0.279 -3.214 4.455 1.00 0.00 O ATOM 83 CB CYS A 6 2.399 -4.093 3.557 1.00 0.00 C ATOM 84 SG CYS A 6 4.172 -4.089 3.138 1.00 0.00 S ATOM 0 H CYS A 6 2.659 -1.784 4.498 1.00 0.00 H new ATOM 0 HA CYS A 6 1.760 -2.805 1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.293 -4.136 4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.944 -4.999 3.156 1.00 0.00 H new ATOM 89 N GLY A 7 -0.641 -3.033 2.239 1.00 0.00 N ATOM 90 CA GLY A 7 -2.069 -3.223 2.339 1.00 0.00 C ATOM 91 C GLY A 7 -2.412 -4.697 2.363 1.00 0.00 C ATOM 92 O GLY A 7 -1.703 -5.513 1.762 1.00 0.00 O ATOM 0 H GLY A 7 -0.301 -2.891 1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.442 -2.743 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.565 -2.743 1.495 1.00 0.00 H new ATOM 96 N LYS A 8 -3.482 -5.046 3.056 1.00 0.00 N ATOM 97 CA LYS A 8 -3.902 -6.432 3.157 1.00 0.00 C ATOM 98 C LYS A 8 -4.863 -6.787 2.035 1.00 0.00 C ATOM 99 O LYS A 8 -5.921 -6.167 1.888 1.00 0.00 O ATOM 100 CB LYS A 8 -4.563 -6.695 4.512 1.00 0.00 C ATOM 101 CG LYS A 8 -3.649 -6.435 5.699 1.00 0.00 C ATOM 102 CD LYS A 8 -4.347 -6.723 7.020 1.00 0.00 C ATOM 103 CE LYS A 8 -5.543 -5.808 7.235 1.00 0.00 C ATOM 104 NZ LYS A 8 -6.237 -6.093 8.522 1.00 0.00 N ATOM 0 H LYS A 8 -4.077 -4.387 3.558 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.016 -7.060 3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.449 -6.066 4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.902 -7.730 4.546 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.758 -7.057 5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.316 -5.397 5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.676 -7.762 7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.640 -6.597 7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.212 -4.769 7.223 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.245 -5.928 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.046 -5.448 8.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.575 -7.076 8.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.575 -5.954 9.312 1.00 0.00 H new ATOM 118 N GLY A 9 -4.497 -7.787 1.252 1.00 0.00 N ATOM 119 CA GLY A 9 -5.332 -8.228 0.156 1.00 0.00 C ATOM 120 C GLY A 9 -5.273 -7.317 -1.057 1.00 0.00 C ATOM 121 O GLY A 9 -5.206 -7.798 -2.185 1.00 0.00 O ATOM 0 H GLY A 9 -3.626 -8.307 1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.029 -9.233 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.364 -8.295 0.500 1.00 0.00 H new ATOM 125 N HIS A 10 -5.310 -6.003 -0.836 1.00 0.00 N ATOM 126 CA HIS A 10 -5.273 -5.043 -1.937 1.00 0.00 C ATOM 127 C HIS A 10 -5.201 -3.615 -1.414 1.00 0.00 C ATOM 128 O HIS A 10 -5.609 -3.339 -0.285 1.00 0.00 O ATOM 129 CB HIS A 10 -6.513 -5.190 -2.838 1.00 0.00 C ATOM 130 CG HIS A 10 -7.804 -4.779 -2.185 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.298 -5.375 -1.042 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.698 -3.820 -2.522 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.439 -4.800 -0.707 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.705 -3.853 -1.587 1.00 0.00 N ATOM 0 H HIS A 10 -5.365 -5.581 0.091 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.378 -5.255 -2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.367 -4.591 -3.737 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.595 -6.229 -3.157 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.632 -3.153 -3.369 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.051 -5.061 0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.524 -3.245 -1.575 1.00 0.00 H new ATOM 143 N CYS A 11 -4.701 -2.717 -2.249 1.00 0.00 N ATOM 144 CA CYS A 11 -4.592 -1.311 -1.890 1.00 0.00 C ATOM 145 C CYS A 11 -5.943 -0.620 -2.035 1.00 0.00 C ATOM 146 O CYS A 11 -6.856 -1.137 -2.688 1.00 0.00 O ATOM 147 CB CYS A 11 -3.564 -0.608 -2.775 1.00 0.00 C ATOM 148 SG CYS A 11 -1.919 -1.388 -2.781 1.00 0.00 S ATOM 0 H CYS A 11 -4.362 -2.939 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.267 -1.252 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.942 -0.578 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.462 0.425 -2.442 1.00 0.00 H new ATOM 153 N LYS A 12 -6.059 0.547 -1.429 1.00 0.00 N ATOM 154 CA LYS A 12 -7.282 1.332 -1.484 1.00 0.00 C ATOM 155 C LYS A 12 -7.288 2.213 -2.728 1.00 0.00 C ATOM 156 O LYS A 12 -6.230 2.667 -3.180 1.00 0.00 O ATOM 157 CB LYS A 12 -7.420 2.193 -0.227 1.00 0.00 C ATOM 158 CG LYS A 12 -7.446 1.386 1.062 1.00 0.00 C ATOM 159 CD LYS A 12 -7.508 2.285 2.289 1.00 0.00 C ATOM 160 CE LYS A 12 -6.282 3.182 2.396 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.023 2.398 2.504 1.00 0.00 N ATOM 0 H LYS A 12 -5.311 0.978 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.130 0.649 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.591 2.899 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.336 2.780 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.308 0.719 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.557 0.758 1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.406 2.901 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.588 1.671 3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.231 3.831 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.382 3.829 3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.219 3.047 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.080 1.760 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.888 1.838 1.638 1.00 0.00 H new ATOM 175 N ARG A 13 -8.481 2.447 -3.274 1.00 0.00 N ATOM 176 CA ARG A 13 -8.644 3.273 -4.469 1.00 0.00 C ATOM 177 C ARG A 13 -8.215 4.715 -4.196 1.00 0.00 C ATOM 178 O ARG A 13 -9.035 5.583 -3.896 1.00 0.00 O ATOM 179 CB ARG A 13 -10.099 3.228 -4.953 1.00 0.00 C ATOM 180 CG ARG A 13 -10.339 3.993 -6.248 1.00 0.00 C ATOM 181 CD ARG A 13 -9.477 3.462 -7.383 1.00 0.00 C ATOM 182 NE ARG A 13 -9.657 4.229 -8.616 1.00 0.00 N ATOM 183 CZ ARG A 13 -8.985 3.997 -9.746 1.00 0.00 C ATOM 184 NH1 ARG A 13 -8.087 3.018 -9.801 1.00 0.00 N ATOM 185 NH2 ARG A 13 -9.214 4.746 -10.822 1.00 0.00 N ATOM 0 H ARG A 13 -9.355 2.073 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.003 2.871 -5.253 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.393 2.188 -5.096 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.744 3.637 -4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.391 3.919 -6.525 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.124 5.050 -6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.429 3.494 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.725 2.417 -7.567 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.338 4.988 -8.612 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.910 2.442 -8.978 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.575 2.843 -10.666 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.903 5.497 -10.783 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.701 4.569 -11.685 1.00 0.00 H new ATOM 199 N GLY A 14 -6.919 4.942 -4.285 1.00 0.00 N ATOM 200 CA GLY A 14 -6.356 6.246 -4.038 1.00 0.00 C ATOM 201 C GLY A 14 -4.851 6.173 -3.980 1.00 0.00 C ATOM 202 O GLY A 14 -4.155 7.103 -4.384 1.00 0.00 O ATOM 0 H GLY A 14 -6.233 4.228 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.662 6.935 -4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.743 6.643 -3.099 1.00 0.00 H new ATOM 206 N GLU A 15 -4.346 5.051 -3.485 1.00 0.00 N ATOM 207 CA GLU A 15 -2.910 4.847 -3.389 1.00 0.00 C ATOM 208 C GLU A 15 -2.397 4.055 -4.579 1.00 0.00 C ATOM 209 O GLU A 15 -3.143 3.305 -5.210 1.00 0.00 O ATOM 210 CB GLU A 15 -2.545 4.158 -2.078 1.00 0.00 C ATOM 211 CG GLU A 15 -3.415 2.962 -1.750 1.00 0.00 C ATOM 212 CD GLU A 15 -3.561 2.731 -0.261 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.115 3.583 0.530 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.157 1.706 0.128 1.00 0.00 O ATOM 0 H GLU A 15 -4.909 4.271 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.428 5.824 -3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.505 3.836 -2.126 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.618 4.882 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.402 3.106 -2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.988 2.071 -2.211 1.00 0.00 H new ATOM 221 N ARG A 16 -1.126 4.237 -4.885 1.00 0.00 N ATOM 222 CA ARG A 16 -0.510 3.549 -6.009 1.00 0.00 C ATOM 223 C ARG A 16 0.337 2.376 -5.532 1.00 0.00 C ATOM 224 O ARG A 16 0.996 2.456 -4.497 1.00 0.00 O ATOM 225 CB ARG A 16 0.334 4.517 -6.845 1.00 0.00 C ATOM 226 CG ARG A 16 1.467 5.180 -6.076 1.00 0.00 C ATOM 227 CD ARG A 16 2.203 6.190 -6.941 1.00 0.00 C ATOM 228 NE ARG A 16 2.802 5.568 -8.124 1.00 0.00 N ATOM 229 CZ ARG A 16 3.430 6.246 -9.087 1.00 0.00 C ATOM 230 NH1 ARG A 16 3.529 7.571 -9.015 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.952 5.599 -10.125 1.00 0.00 N ATOM 0 H ARG A 16 -0.498 4.855 -4.372 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.308 3.158 -6.640 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.753 3.976 -7.693 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.317 5.292 -7.251 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.068 5.677 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.166 4.420 -5.726 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.511 6.972 -7.254 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.983 6.672 -6.351 1.00 0.00 H new ATOM 0 HE ARG A 16 2.735 4.555 -8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.125 8.070 -8.223 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.009 8.087 -9.752 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.873 4.584 -10.186 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.432 6.118 -10.861 1.00 0.00 H new ATOM 245 N VAL A 17 0.299 1.289 -6.288 1.00 0.00 N ATOM 246 CA VAL A 17 1.052 0.087 -5.952 1.00 0.00 C ATOM 247 C VAL A 17 2.556 0.301 -6.125 1.00 0.00 C ATOM 248 O VAL A 17 2.999 1.005 -7.038 1.00 0.00 O ATOM 249 CB VAL A 17 0.599 -1.119 -6.805 1.00 0.00 C ATOM 250 CG1 VAL A 17 -0.863 -1.440 -6.537 1.00 0.00 C ATOM 251 CG2 VAL A 17 0.823 -0.858 -8.289 1.00 0.00 C ATOM 0 H VAL A 17 -0.249 1.214 -7.145 1.00 0.00 H new ATOM 0 HA VAL A 17 0.848 -0.129 -4.903 1.00 0.00 H new ATOM 0 HB VAL A 17 1.204 -1.979 -6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.166 -2.292 -7.146 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.995 -1.682 -5.483 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.478 -0.576 -6.790 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.495 -1.724 -8.864 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.252 0.018 -8.595 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.883 -0.682 -8.471 1.00 0.00 H new ATOM 261 N ARG A 18 3.330 -0.301 -5.236 1.00 0.00 N ATOM 262 CA ARG A 18 4.780 -0.183 -5.273 1.00 0.00 C ATOM 263 C ARG A 18 5.398 -1.550 -5.580 1.00 0.00 C ATOM 264 O ARG A 18 6.264 -1.677 -6.448 1.00 0.00 O ATOM 265 CB ARG A 18 5.290 0.351 -3.927 1.00 0.00 C ATOM 266 CG ARG A 18 6.537 1.233 -4.006 1.00 0.00 C ATOM 267 CD ARG A 18 7.803 0.438 -4.303 1.00 0.00 C ATOM 268 NE ARG A 18 7.991 0.203 -5.735 1.00 0.00 N ATOM 269 CZ ARG A 18 8.431 1.120 -6.598 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.795 2.325 -6.170 1.00 0.00 N ATOM 271 NH2 ARG A 18 8.511 0.823 -7.891 1.00 0.00 N ATOM 0 H ARG A 18 2.976 -0.880 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 18 5.071 0.516 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.491 0.922 -3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.505 -0.496 -3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.396 1.986 -4.781 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.660 1.766 -3.063 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.666 0.974 -3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.758 -0.519 -3.783 1.00 0.00 H new ATOM 0 HE ARG A 18 7.771 -0.725 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.739 2.552 -5.177 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.131 3.022 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.237 -0.103 -8.220 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.847 1.521 -8.555 1.00 0.00 H new ATOM 285 N GLY A 19 4.941 -2.566 -4.865 1.00 0.00 N ATOM 286 CA GLY A 19 5.443 -3.912 -5.064 1.00 0.00 C ATOM 287 C GLY A 19 4.770 -4.887 -4.127 1.00 0.00 C ATOM 288 O GLY A 19 3.859 -4.506 -3.406 1.00 0.00 O ATOM 0 H GLY A 19 4.225 -2.482 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.273 -4.218 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.520 -3.930 -4.900 1.00 0.00 H new ATOM 292 N THR A 20 5.204 -6.134 -4.128 1.00 0.00 N ATOM 293 CA THR A 20 4.613 -7.140 -3.257 1.00 0.00 C ATOM 294 C THR A 20 5.322 -7.190 -1.909 1.00 0.00 C ATOM 295 O THR A 20 6.547 -7.104 -1.844 1.00 0.00 O ATOM 296 CB THR A 20 4.671 -8.530 -3.905 1.00 0.00 C ATOM 297 OG1 THR A 20 5.979 -8.754 -4.448 1.00 0.00 O ATOM 298 CG2 THR A 20 3.629 -8.666 -5.004 1.00 0.00 C ATOM 0 H THR A 20 5.961 -6.476 -4.719 1.00 0.00 H new ATOM 0 HA THR A 20 3.572 -6.856 -3.101 1.00 0.00 H new ATOM 0 HB THR A 20 4.458 -9.275 -3.138 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.015 -9.643 -4.860 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.693 -9.661 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.634 -8.520 -4.583 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.811 -7.915 -5.773 1.00 0.00 H new ATOM 306 N CYS A 21 4.552 -7.340 -0.839 1.00 0.00 N ATOM 307 CA CYS A 21 5.127 -7.419 0.502 1.00 0.00 C ATOM 308 C CYS A 21 5.256 -8.871 0.937 1.00 0.00 C ATOM 309 O CYS A 21 6.264 -9.275 1.512 1.00 0.00 O ATOM 310 CB CYS A 21 4.277 -6.651 1.516 1.00 0.00 C ATOM 311 SG CYS A 21 4.232 -4.850 1.256 1.00 0.00 S ATOM 0 H CYS A 21 3.535 -7.409 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 21 6.116 -6.963 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.258 -7.036 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.659 -6.851 2.517 1.00 0.00 H new ATOM 316 N GLY A 22 4.224 -9.653 0.655 1.00 0.00 N ATOM 317 CA GLY A 22 4.233 -11.051 1.018 1.00 0.00 C ATOM 318 C GLY A 22 2.898 -11.700 0.747 1.00 0.00 C ATOM 319 O GLY A 22 2.127 -11.215 -0.086 1.00 0.00 O ATOM 0 H GLY A 22 3.378 -9.340 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.011 -11.569 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.480 -11.152 2.075 1.00 0.00 H new ATOM 323 N ILE A 23 2.612 -12.786 1.452 1.00 0.00 N ATOM 324 CA ILE A 23 1.353 -13.492 1.277 1.00 0.00 C ATOM 325 C ILE A 23 0.168 -12.604 1.639 1.00 0.00 C ATOM 326 O ILE A 23 -0.029 -12.245 2.800 1.00 0.00 O ATOM 327 CB ILE A 23 1.297 -14.796 2.100 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.712 -14.547 3.556 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.183 -15.858 1.463 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.572 -15.761 4.449 1.00 0.00 C ATOM 0 H ILE A 23 3.234 -13.196 2.149 1.00 0.00 H new ATOM 0 HA ILE A 23 1.291 -13.756 0.221 1.00 0.00 H new ATOM 0 HB ILE A 23 0.268 -15.155 2.103 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.749 -14.211 3.576 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.107 -13.737 3.963 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.135 -16.773 2.053 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.837 -16.061 0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.212 -15.501 1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.884 -15.506 5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.532 -16.086 4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.199 -16.567 4.068 1.00 0.00 H new ATOM 342 N ARG A 24 -0.611 -12.262 0.618 1.00 0.00 N ATOM 343 CA ARG A 24 -1.794 -11.414 0.761 1.00 0.00 C ATOM 344 C ARG A 24 -1.423 -9.989 1.177 1.00 0.00 C ATOM 345 O ARG A 24 -2.245 -9.274 1.750 1.00 0.00 O ATOM 346 CB ARG A 24 -2.773 -12.006 1.781 1.00 0.00 C ATOM 347 CG ARG A 24 -3.219 -13.422 1.460 1.00 0.00 C ATOM 348 CD ARG A 24 -3.979 -14.033 2.626 1.00 0.00 C ATOM 349 NE ARG A 24 -3.190 -14.009 3.860 1.00 0.00 N ATOM 350 CZ ARG A 24 -3.614 -14.489 5.029 1.00 0.00 C ATOM 351 NH1 ARG A 24 -4.818 -15.045 5.127 1.00 0.00 N ATOM 352 NH2 ARG A 24 -2.831 -14.414 6.100 1.00 0.00 N ATOM 0 H ARG A 24 -0.440 -12.567 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.274 -11.374 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.305 -11.998 2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.652 -11.364 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.852 -13.415 0.573 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.350 -14.036 1.226 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.910 -13.488 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.248 -15.062 2.386 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.257 -13.599 3.822 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.420 -15.105 4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.139 -15.411 6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.906 -13.989 6.027 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.155 -14.781 6.995 1.00 0.00 H new ATOM 366 N PHE A 25 -0.199 -9.564 0.873 1.00 0.00 N ATOM 367 CA PHE A 25 0.231 -8.210 1.213 1.00 0.00 C ATOM 368 C PHE A 25 0.848 -7.518 0.011 1.00 0.00 C ATOM 369 O PHE A 25 1.652 -8.101 -0.725 1.00 0.00 O ATOM 370 CB PHE A 25 1.228 -8.190 2.372 1.00 0.00 C ATOM 371 CG PHE A 25 0.603 -8.321 3.736 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.019 -9.495 4.129 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.651 -7.264 4.631 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.584 -9.611 5.385 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.089 -7.374 5.888 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.530 -8.549 6.266 1.00 0.00 C ATOM 0 H PHE A 25 0.505 -10.129 0.398 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.665 -7.673 1.525 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.942 -9.002 2.234 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.793 -7.258 2.333 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.063 -10.330 3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.134 -6.342 4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.067 -10.532 5.677 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.134 -6.542 6.575 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.971 -8.637 7.248 1.00 0.00 H new ATOM 386 N LEU A 26 0.470 -6.269 -0.171 1.00 0.00 N ATOM 387 CA LEU A 26 0.962 -5.464 -1.281 1.00 0.00 C ATOM 388 C LEU A 26 1.408 -4.098 -0.774 1.00 0.00 C ATOM 389 O LEU A 26 0.745 -3.501 0.058 1.00 0.00 O ATOM 390 CB LEU A 26 -0.150 -5.307 -2.323 1.00 0.00 C ATOM 391 CG LEU A 26 0.285 -4.769 -3.688 1.00 0.00 C ATOM 392 CD1 LEU A 26 1.166 -5.780 -4.404 1.00 0.00 C ATOM 393 CD2 LEU A 26 -0.932 -4.433 -4.534 1.00 0.00 C ATOM 0 H LEU A 26 -0.184 -5.781 0.441 1.00 0.00 H new ATOM 0 HA LEU A 26 1.817 -5.959 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.623 -6.278 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.911 -4.640 -1.917 1.00 0.00 H new ATOM 0 HG LEU A 26 0.864 -3.858 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.466 -5.380 -5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.054 -5.979 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.611 -6.707 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.608 -4.051 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.533 -5.331 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.530 -3.675 -4.027 1.00 0.00 H new ATOM 405 N TYR A 27 2.532 -3.611 -1.270 1.00 0.00 N ATOM 406 CA TYR A 27 3.049 -2.316 -0.849 1.00 0.00 C ATOM 407 C TYR A 27 2.285 -1.211 -1.566 1.00 0.00 C ATOM 408 O TYR A 27 2.281 -1.147 -2.798 1.00 0.00 O ATOM 409 CB TYR A 27 4.547 -2.228 -1.159 1.00 0.00 C ATOM 410 CG TYR A 27 5.324 -1.329 -0.221 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.027 -1.283 1.135 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.364 -0.539 -0.691 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.744 -0.475 1.996 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.085 0.273 0.163 1.00 0.00 C ATOM 415 CZ TYR A 27 6.771 0.301 1.505 1.00 0.00 C ATOM 416 OH TYR A 27 7.485 1.111 2.357 1.00 0.00 O ATOM 0 H TYR A 27 3.105 -4.090 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 27 2.914 -2.198 0.226 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.974 -3.230 -1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.675 -1.866 -2.179 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.222 -1.889 1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.614 -0.559 -1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.501 -0.452 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.891 0.883 -0.219 1.00 0.00 H new ATOM 0 HH TYR A 27 8.174 1.591 1.852 1.00 0.00 H new ATOM 426 N CYS A 28 1.621 -0.365 -0.795 1.00 0.00 N ATOM 427 CA CYS A 28 0.826 0.716 -1.351 1.00 0.00 C ATOM 428 C CYS A 28 1.391 2.068 -0.938 1.00 0.00 C ATOM 429 O CYS A 28 1.814 2.249 0.204 1.00 0.00 O ATOM 430 CB CYS A 28 -0.619 0.588 -0.866 1.00 0.00 C ATOM 431 SG CYS A 28 -1.263 -1.119 -0.880 1.00 0.00 S ATOM 0 H CYS A 28 1.618 -0.408 0.224 1.00 0.00 H new ATOM 0 HA CYS A 28 0.855 0.649 -2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.686 0.982 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.257 1.211 -1.493 1.00 0.00 H new ATOM 436 N CYS A 29 1.399 3.014 -1.865 1.00 0.00 N ATOM 437 CA CYS A 29 1.909 4.347 -1.592 1.00 0.00 C ATOM 438 C CYS A 29 0.852 5.400 -1.904 1.00 0.00 C ATOM 439 O CYS A 29 0.605 5.720 -3.068 1.00 0.00 O ATOM 440 CB CYS A 29 3.162 4.625 -2.425 1.00 0.00 C ATOM 441 SG CYS A 29 4.546 3.481 -2.118 1.00 0.00 S ATOM 0 H CYS A 29 1.056 2.881 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 29 2.164 4.398 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.898 4.579 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.497 5.642 -2.224 1.00 0.00 H new ATOM 446 N PRO A 30 0.211 5.954 -0.869 1.00 0.00 N ATOM 447 CA PRO A 30 -0.819 6.976 -1.031 1.00 0.00 C ATOM 448 C PRO A 30 -0.213 8.322 -1.400 1.00 0.00 C ATOM 449 O PRO A 30 0.750 8.772 -0.772 1.00 0.00 O ATOM 450 CB PRO A 30 -1.491 7.056 0.346 1.00 0.00 C ATOM 451 CG PRO A 30 -0.903 5.945 1.156 1.00 0.00 C ATOM 452 CD PRO A 30 0.431 5.635 0.542 1.00 0.00 C ATOM 0 HA PRO A 30 -1.515 6.728 -1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.305 8.022 0.815 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.572 6.946 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.791 6.241 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.551 5.068 1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.228 6.240 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.710 4.591 0.683 1.00 0.00 H new