USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 162 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 3 THR OG1 : rot 30:sc= 1.44 USER MOD Single : A 8 SER OG : rot -84:sc= 0.987 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= 1.24 (180deg=0.89) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -5.973 2.648 1.318 1.00 0.00 N ATOM 31 CA THR A 3 -5.937 1.448 2.105 1.00 0.00 C ATOM 32 C THR A 3 -5.831 0.252 1.158 1.00 0.00 C ATOM 33 O THR A 3 -6.787 -0.081 0.465 1.00 0.00 O ATOM 34 CB THR A 3 -7.217 1.331 2.960 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.418 2.567 3.662 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.088 0.210 3.977 1.00 0.00 C ATOM 0 HA THR A 3 -5.078 1.472 2.776 1.00 0.00 H new ATOM 0 HB THR A 3 -8.059 1.115 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.053 3.307 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.002 0.147 4.567 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.925 -0.735 3.458 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.244 0.412 4.636 1.00 0.00 H new ATOM 44 N TRP A 4 -4.668 -0.339 1.096 1.00 0.00 N ATOM 45 CA TRP A 4 -4.417 -1.457 0.222 1.00 0.00 C ATOM 46 C TRP A 4 -4.525 -2.728 1.007 1.00 0.00 C ATOM 47 O TRP A 4 -3.682 -3.019 1.862 1.00 0.00 O ATOM 48 CB TRP A 4 -3.026 -1.365 -0.397 1.00 0.00 C ATOM 49 CG TRP A 4 -2.753 -0.059 -1.040 1.00 0.00 C ATOM 50 CD1 TRP A 4 -1.981 0.936 -0.545 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.268 0.413 -2.285 1.00 0.00 C ATOM 52 NE1 TRP A 4 -1.974 1.995 -1.407 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.754 1.703 -2.479 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.106 -0.130 -3.252 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.047 2.460 -3.593 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.402 0.624 -4.370 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.871 1.909 -4.531 1.00 0.00 C ATOM 0 H TRP A 4 -3.862 -0.058 1.654 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.154 -1.443 -0.581 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.280 -1.543 0.377 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.913 -2.157 -1.138 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.449 0.898 0.394 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.464 2.867 -1.268 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.517 -1.121 -3.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.640 3.452 -3.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.052 0.217 -5.130 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.119 2.476 -5.416 1.00 0.00 H new ATOM 68 N ARG A 5 -5.553 -3.474 0.748 1.00 0.00 N ATOM 69 CA ARG A 5 -5.761 -4.702 1.444 1.00 0.00 C ATOM 70 C ARG A 5 -5.695 -5.870 0.507 1.00 0.00 C ATOM 71 O ARG A 5 -6.389 -5.916 -0.514 1.00 0.00 O ATOM 72 CB ARG A 5 -7.052 -4.681 2.263 1.00 0.00 C ATOM 73 CG ARG A 5 -6.974 -3.717 3.427 1.00 0.00 C ATOM 74 CD ARG A 5 -8.223 -3.700 4.272 1.00 0.00 C ATOM 75 NE ARG A 5 -8.015 -2.876 5.467 1.00 0.00 N ATOM 76 CZ ARG A 5 -8.963 -2.432 6.286 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.242 -2.667 6.019 1.00 0.00 N ATOM 78 NH2 ARG A 5 -8.623 -1.740 7.375 1.00 0.00 N ATOM 0 H ARG A 5 -6.266 -3.250 0.054 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.948 -4.820 2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.885 -4.402 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.260 -5.684 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.123 -3.983 4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.787 -2.713 3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.058 -3.308 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.487 -4.716 4.564 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.053 -2.620 5.691 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.501 -3.190 5.182 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.966 -2.324 6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.640 -1.554 7.575 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.346 -1.397 8.007 1.00 0.00 H new ATOM 116 N VAL A 7 -2.591 -7.147 -0.911 1.00 0.00 N ATOM 117 CA VAL A 7 -1.608 -6.856 -1.920 1.00 0.00 C ATOM 118 C VAL A 7 -0.307 -7.463 -1.450 1.00 0.00 C ATOM 119 O VAL A 7 -0.130 -7.668 -0.238 1.00 0.00 O ATOM 120 CB VAL A 7 -1.419 -5.317 -2.156 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.689 -4.685 -2.695 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.985 -4.608 -0.882 1.00 0.00 C ATOM 0 HA VAL A 7 -1.937 -7.272 -2.872 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.630 -5.201 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.528 -3.618 -2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.954 -5.152 -3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.499 -4.830 -1.980 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.863 -3.543 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.743 -4.748 -0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.037 -5.023 -0.539 1.00 0.00 H new ATOM 132 N SER A 8 0.577 -7.772 -2.354 1.00 0.00 N ATOM 133 CA SER A 8 1.838 -8.352 -1.963 1.00 0.00 C ATOM 134 C SER A 8 2.785 -7.251 -1.459 1.00 0.00 C ATOM 135 O SER A 8 2.645 -6.097 -1.872 1.00 0.00 O ATOM 136 CB SER A 8 2.445 -9.115 -3.144 1.00 0.00 C ATOM 137 OG SER A 8 2.609 -8.274 -4.281 1.00 0.00 O ATOM 0 H SER A 8 0.455 -7.636 -3.357 1.00 0.00 H new ATOM 0 HA SER A 8 1.681 -9.059 -1.149 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.411 -9.528 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.803 -9.957 -3.403 1.00 0.00 H new ATOM 0 HG SER A 8 1.765 -8.227 -4.778 1.00 0.00 H new ATOM 143 N PRO A 9 3.729 -7.577 -0.537 1.00 0.00 N ATOM 144 CA PRO A 9 4.732 -6.620 -0.009 1.00 0.00 C ATOM 145 C PRO A 9 5.437 -5.790 -1.106 1.00 0.00 C ATOM 146 O PRO A 9 5.732 -4.612 -0.905 1.00 0.00 O ATOM 147 CB PRO A 9 5.728 -7.526 0.703 1.00 0.00 C ATOM 148 CG PRO A 9 4.902 -8.663 1.185 1.00 0.00 C ATOM 149 CD PRO A 9 3.855 -8.897 0.125 1.00 0.00 C ATOM 0 HA PRO A 9 4.268 -5.869 0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.514 -7.863 0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.217 -7.010 1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.513 -9.554 1.333 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.440 -8.430 2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.163 -9.671 -0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.909 -9.219 0.560 1.00 0.00 H new ATOM 157 N GLU A 10 5.679 -6.403 -2.258 1.00 0.00 N ATOM 158 CA GLU A 10 6.283 -5.715 -3.397 1.00 0.00 C ATOM 159 C GLU A 10 5.367 -4.582 -3.893 1.00 0.00 C ATOM 160 O GLU A 10 5.792 -3.407 -3.997 1.00 0.00 O ATOM 161 CB GLU A 10 6.587 -6.723 -4.511 1.00 0.00 C ATOM 162 CG GLU A 10 7.143 -6.111 -5.779 1.00 0.00 C ATOM 163 CD GLU A 10 7.609 -7.149 -6.758 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.836 -7.335 -6.889 1.00 0.00 O ATOM 165 OE2 GLU A 10 6.773 -7.808 -7.406 1.00 0.00 O ATOM 0 H GLU A 10 5.464 -7.385 -2.431 1.00 0.00 H new ATOM 0 HA GLU A 10 7.223 -5.260 -3.084 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.299 -7.457 -4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.672 -7.263 -4.754 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.377 -5.492 -6.247 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.975 -5.453 -5.527 1.00 0.00 H new ATOM 172 N GLU A 11 4.104 -4.931 -4.146 1.00 0.00 N ATOM 173 CA GLU A 11 3.099 -3.961 -4.570 1.00 0.00 C ATOM 174 C GLU A 11 2.934 -2.926 -3.489 1.00 0.00 C ATOM 175 O GLU A 11 2.890 -1.737 -3.759 1.00 0.00 O ATOM 176 CB GLU A 11 1.756 -4.648 -4.804 1.00 0.00 C ATOM 177 CG GLU A 11 1.767 -5.671 -5.907 1.00 0.00 C ATOM 178 CD GLU A 11 0.472 -6.424 -6.006 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.383 -6.072 -6.844 1.00 0.00 O ATOM 180 OE2 GLU A 11 0.288 -7.409 -5.243 1.00 0.00 O ATOM 0 H GLU A 11 3.754 -5.885 -4.063 1.00 0.00 H new ATOM 0 HA GLU A 11 3.426 -3.496 -5.500 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.443 -5.132 -3.879 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.009 -3.889 -5.036 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.968 -5.175 -6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.581 -6.376 -5.737 1.00 0.00 H new ATOM 187 N CYS A 12 2.891 -3.410 -2.260 1.00 0.00 N ATOM 188 CA CYS A 12 2.739 -2.597 -1.079 1.00 0.00 C ATOM 189 C CYS A 12 3.820 -1.525 -1.039 1.00 0.00 C ATOM 190 O CYS A 12 3.519 -0.343 -0.866 1.00 0.00 O ATOM 191 CB CYS A 12 2.816 -3.480 0.169 1.00 0.00 C ATOM 192 SG CYS A 12 2.401 -2.641 1.716 1.00 0.00 S ATOM 0 H CYS A 12 2.963 -4.407 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 12 1.766 -2.106 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.143 -4.328 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.825 -3.884 0.250 1.00 0.00 H new ATOM 0 HG CYS A 12 2.497 -3.480 2.704 1.00 0.00 H new ATOM 197 N ARG A 13 5.071 -1.931 -1.271 1.00 0.00 N ATOM 198 CA ARG A 13 6.181 -1.004 -1.279 1.00 0.00 C ATOM 199 C ARG A 13 6.011 0.025 -2.375 1.00 0.00 C ATOM 200 O ARG A 13 6.195 1.224 -2.131 1.00 0.00 O ATOM 201 CB ARG A 13 7.540 -1.712 -1.438 1.00 0.00 C ATOM 202 CG ARG A 13 8.710 -0.736 -1.560 1.00 0.00 C ATOM 203 CD ARG A 13 8.888 0.102 -0.296 1.00 0.00 C ATOM 204 NE ARG A 13 9.704 1.304 -0.539 1.00 0.00 N ATOM 205 CZ ARG A 13 10.135 2.151 0.412 1.00 0.00 C ATOM 206 NH1 ARG A 13 9.999 1.839 1.699 1.00 0.00 N ATOM 207 NH2 ARG A 13 10.700 3.302 0.071 1.00 0.00 N ATOM 0 H ARG A 13 5.330 -2.900 -1.455 1.00 0.00 H new ATOM 0 HA ARG A 13 6.178 -0.508 -0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.706 -2.365 -0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.511 -2.348 -2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.627 -1.291 -1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.545 -0.077 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.910 0.399 0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.358 -0.505 0.478 1.00 0.00 H new ATOM 0 HE ARG A 13 9.962 1.510 -1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.567 0.955 1.966 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.327 2.484 2.418 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.808 3.545 -0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.027 3.944 0.794 1.00 0.00 H new ATOM 221 N LYS A 14 5.649 -0.427 -3.567 1.00 0.00 N ATOM 222 CA LYS A 14 5.488 0.489 -4.673 1.00 0.00 C ATOM 223 C LYS A 14 4.363 1.496 -4.411 1.00 0.00 C ATOM 224 O LYS A 14 4.544 2.679 -4.645 1.00 0.00 O ATOM 225 CB LYS A 14 5.345 -0.237 -6.019 1.00 0.00 C ATOM 226 CG LYS A 14 5.214 0.701 -7.219 1.00 0.00 C ATOM 227 CD LYS A 14 5.420 -0.038 -8.530 1.00 0.00 C ATOM 228 CE LYS A 14 5.194 0.861 -9.743 1.00 0.00 C ATOM 229 NZ LYS A 14 6.021 2.093 -9.717 1.00 0.00 N ATOM 0 H LYS A 14 5.465 -1.406 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 14 6.409 1.067 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.212 -0.881 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.469 -0.885 -5.980 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.228 1.165 -7.213 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.945 1.505 -7.135 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.432 -0.441 -8.562 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.738 -0.887 -8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.417 0.300 -10.650 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.141 1.138 -9.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.374 2.294 -10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.443 2.892 -9.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.826 1.957 -9.073 1.00 0.00 H new ATOM 243 N TYR A 15 3.242 1.034 -3.865 1.00 0.00 N ATOM 244 CA TYR A 15 2.128 1.931 -3.529 1.00 0.00 C ATOM 245 C TYR A 15 2.541 2.942 -2.451 1.00 0.00 C ATOM 246 O TYR A 15 2.214 4.141 -2.541 1.00 0.00 O ATOM 247 CB TYR A 15 0.889 1.160 -3.055 1.00 0.00 C ATOM 248 CG TYR A 15 0.283 0.209 -4.069 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.137 0.566 -5.403 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.172 -1.043 -3.678 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.435 -0.296 -6.311 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.742 -1.909 -4.582 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.869 -1.533 -5.893 1.00 0.00 C ATOM 254 OH TYR A 15 -1.442 -2.392 -6.793 1.00 0.00 O ATOM 0 H TYR A 15 3.076 0.052 -3.645 1.00 0.00 H new ATOM 0 HA TYR A 15 1.871 2.463 -4.445 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.156 0.591 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.127 1.880 -2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.478 1.536 -5.734 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.077 -1.343 -2.645 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.542 -0.003 -7.345 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.088 -2.880 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.693 -3.223 -6.338 1.00 0.00 H new ATOM 264 N LYS A 16 3.260 2.455 -1.443 1.00 0.00 N ATOM 265 CA LYS A 16 3.782 3.293 -0.361 1.00 0.00 C ATOM 266 C LYS A 16 4.708 4.368 -0.896 1.00 0.00 C ATOM 267 O LYS A 16 4.609 5.532 -0.513 1.00 0.00 O ATOM 268 CB LYS A 16 4.534 2.444 0.667 1.00 0.00 C ATOM 269 CG LYS A 16 3.654 1.600 1.587 1.00 0.00 C ATOM 270 CD LYS A 16 4.483 0.593 2.389 1.00 0.00 C ATOM 271 CE LYS A 16 5.641 1.250 3.136 1.00 0.00 C ATOM 272 NZ LYS A 16 5.204 2.206 4.174 1.00 0.00 N ATOM 0 H LYS A 16 3.499 1.468 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 16 2.929 3.771 0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.217 1.781 0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.145 3.105 1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.111 2.252 2.271 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.910 1.069 0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.837 0.083 3.104 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.875 -0.168 1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.250 0.475 3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.278 1.769 2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.038 2.615 4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.646 2.965 3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.620 1.711 4.878 1.00 0.00 H new ATOM 286 N GLU A 17 5.592 3.972 -1.782 1.00 0.00 N ATOM 287 CA GLU A 17 6.564 4.868 -2.377 1.00 0.00 C ATOM 288 C GLU A 17 5.848 5.884 -3.272 1.00 0.00 C ATOM 289 O GLU A 17 6.120 7.087 -3.215 1.00 0.00 O ATOM 290 CB GLU A 17 7.550 4.050 -3.220 1.00 0.00 C ATOM 291 CG GLU A 17 8.743 4.826 -3.760 1.00 0.00 C ATOM 292 CD GLU A 17 9.717 5.213 -2.680 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.628 4.412 -2.380 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.604 6.311 -2.112 1.00 0.00 O ATOM 0 H GLU A 17 5.660 3.010 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 17 7.102 5.398 -1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.920 3.222 -2.615 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.010 3.615 -4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.256 4.222 -4.508 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.389 5.725 -4.264 1.00 0.00 H new ATOM 301 N GLU A 18 4.906 5.380 -4.045 1.00 0.00 N ATOM 302 CA GLU A 18 4.186 6.143 -5.040 1.00 0.00 C ATOM 303 C GLU A 18 3.354 7.259 -4.406 1.00 0.00 C ATOM 304 O GLU A 18 3.606 8.451 -4.632 1.00 0.00 O ATOM 305 CB GLU A 18 3.239 5.195 -5.795 1.00 0.00 C ATOM 306 CG GLU A 18 3.113 5.465 -7.274 1.00 0.00 C ATOM 307 CD GLU A 18 4.416 5.215 -7.985 1.00 0.00 C ATOM 308 OE1 GLU A 18 4.724 4.041 -8.313 1.00 0.00 O ATOM 309 OE2 GLU A 18 5.174 6.169 -8.200 1.00 0.00 O ATOM 0 H GLU A 18 4.614 4.404 -3.995 1.00 0.00 H new ATOM 0 HA GLU A 18 4.913 6.598 -5.712 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.587 4.171 -5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.249 5.259 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.336 4.828 -7.698 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.801 6.497 -7.433 1.00 0.00 H new ATOM 316 N TYR A 19 2.426 6.874 -3.561 1.00 0.00 N ATOM 317 CA TYR A 19 1.438 7.808 -3.052 1.00 0.00 C ATOM 318 C TYR A 19 1.859 8.515 -1.776 1.00 0.00 C ATOM 319 O TYR A 19 1.440 9.646 -1.525 1.00 0.00 O ATOM 320 CB TYR A 19 0.102 7.100 -2.840 1.00 0.00 C ATOM 321 CG TYR A 19 -0.453 6.442 -4.087 1.00 0.00 C ATOM 322 CD1 TYR A 19 -1.062 7.194 -5.075 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.370 5.068 -4.270 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.574 6.603 -6.204 1.00 0.00 C ATOM 325 CE2 TYR A 19 -0.881 4.472 -5.403 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.483 5.248 -6.363 1.00 0.00 C ATOM 327 OH TYR A 19 -1.995 4.670 -7.484 1.00 0.00 O ATOM 0 H TYR A 19 2.331 5.921 -3.209 1.00 0.00 H new ATOM 0 HA TYR A 19 1.338 8.583 -3.812 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.223 6.343 -2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.625 7.822 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.136 8.265 -4.957 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.102 4.458 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.047 7.207 -6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.808 3.403 -5.535 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.850 3.701 -7.448 1.00 0.00 H new ATOM 351 N CYS A 21 1.313 8.451 1.930 1.00 0.00 N ATOM 352 CA CYS A 21 0.546 7.936 3.031 1.00 0.00 C ATOM 353 C CYS A 21 -0.503 6.982 2.542 1.00 0.00 C ATOM 354 O CYS A 21 -1.478 7.384 1.903 1.00 0.00 O ATOM 355 CB CYS A 21 -0.117 9.065 3.813 1.00 0.00 C ATOM 356 SG CYS A 21 -1.206 8.499 5.178 1.00 0.00 S ATOM 0 HA CYS A 21 1.232 7.407 3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.659 9.710 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.703 9.673 3.124 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.718 9.531 5.780 1.00 0.00 H new ATOM 361 N VAL A 22 -0.292 5.722 2.793 1.00 0.00 N ATOM 362 CA VAL A 22 -1.240 4.703 2.455 1.00 0.00 C ATOM 363 C VAL A 22 -1.222 3.663 3.560 1.00 0.00 C ATOM 364 O VAL A 22 -0.215 3.525 4.259 1.00 0.00 O ATOM 365 CB VAL A 22 -0.938 4.015 1.066 1.00 0.00 C ATOM 366 CG1 VAL A 22 -0.948 5.016 -0.083 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.381 3.262 1.079 1.00 0.00 C ATOM 0 H VAL A 22 0.553 5.371 3.243 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.221 5.168 2.359 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.743 3.298 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.736 4.498 -1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.928 5.489 -0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.188 5.777 0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.548 2.805 0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.193 3.955 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.349 2.486 1.843 1.00 0.00 H new ATOM 377 N ARG A 23 -2.325 3.016 3.771 1.00 0.00 N ATOM 378 CA ARG A 23 -2.405 1.918 4.699 1.00 0.00 C ATOM 379 C ARG A 23 -2.301 0.664 3.871 1.00 0.00 C ATOM 380 O ARG A 23 -2.822 0.631 2.760 1.00 0.00 O ATOM 381 CB ARG A 23 -3.721 1.953 5.492 1.00 0.00 C ATOM 382 CG ARG A 23 -3.895 3.220 6.320 1.00 0.00 C ATOM 383 CD ARG A 23 -5.168 3.198 7.157 1.00 0.00 C ATOM 384 NE ARG A 23 -6.402 3.119 6.350 1.00 0.00 N ATOM 385 CZ ARG A 23 -7.623 3.467 6.790 1.00 0.00 C ATOM 386 NH1 ARG A 23 -7.768 4.048 7.975 1.00 0.00 N ATOM 387 NH2 ARG A 23 -8.684 3.268 6.018 1.00 0.00 N ATOM 0 H ARG A 23 -3.205 3.232 3.303 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.606 1.969 5.439 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.557 1.864 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.761 1.087 6.153 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.034 3.342 6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.915 4.084 5.656 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.132 2.346 7.836 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.203 4.096 7.774 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.322 2.777 5.392 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.950 4.232 8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.697 4.310 8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.571 2.852 5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.612 3.531 6.349 1.00 0.00 H new