USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 HIS : no HD1:sc= -0.014 X(o=-0.014,f=-0.12) USER MOD Single : A 8 TYR OH : rot 7:sc= 0.935 USER MOD Single : A 12 TYR OH : rot 150:sc= 0 USER MOD Single : A 20 TYR OH : rot -4:sc= 0.867 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -2.975 -5.165 2.484 1.00 0.00 N ATOM 37 CA CYS A 3 -2.668 -4.021 3.333 1.00 0.00 C ATOM 38 C CYS A 3 -3.887 -3.087 3.321 1.00 0.00 C ATOM 39 O CYS A 3 -4.747 -3.240 2.453 1.00 0.00 O ATOM 40 CB CYS A 3 -1.399 -3.338 2.794 1.00 0.00 C ATOM 41 SG CYS A 3 0.129 -4.272 3.077 1.00 0.00 S ATOM 0 HA CYS A 3 -2.471 -4.314 4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.517 -3.172 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.303 -2.357 3.260 1.00 0.00 H new ATOM 46 N PRO A 4 -4.006 -2.131 4.260 1.00 0.00 N ATOM 47 CA PRO A 4 -5.134 -1.209 4.305 1.00 0.00 C ATOM 48 C PRO A 4 -5.274 -0.393 3.013 1.00 0.00 C ATOM 49 O PRO A 4 -4.288 -0.107 2.337 1.00 0.00 O ATOM 50 CB PRO A 4 -4.922 -0.331 5.542 1.00 0.00 C ATOM 51 CG PRO A 4 -3.429 -0.470 5.836 1.00 0.00 C ATOM 52 CD PRO A 4 -3.134 -1.902 5.401 1.00 0.00 C ATOM 0 HA PRO A 4 -6.077 -1.751 4.380 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.197 0.706 5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.528 -0.670 6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.837 0.254 5.276 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.208 -0.314 6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.086 -2.025 5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.339 -2.610 6.204 1.00 0.00 H new ATOM 60 N HIS A 5 -6.526 -0.049 2.684 1.00 0.00 N ATOM 61 CA HIS A 5 -6.968 0.530 1.420 1.00 0.00 C ATOM 62 C HIS A 5 -6.054 1.631 0.877 1.00 0.00 C ATOM 63 O HIS A 5 -5.653 1.564 -0.284 1.00 0.00 O ATOM 64 CB HIS A 5 -8.402 1.045 1.589 1.00 0.00 C ATOM 65 CG HIS A 5 -9.011 1.578 0.317 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.453 2.886 0.192 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.278 0.988 -0.895 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.971 3.015 -1.042 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.894 1.891 -1.756 1.00 0.00 N ATOM 0 H HIS A 5 -7.300 -0.177 3.336 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.926 -0.262 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.026 0.236 1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.409 1.833 2.342 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.042 -0.036 -1.145 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.404 3.931 -1.415 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.213 1.731 -2.712 1.00 0.00 H new ATOM 77 N PHE A 6 -5.742 2.639 1.705 1.00 0.00 N ATOM 78 CA PHE A 6 -4.996 3.827 1.299 1.00 0.00 C ATOM 79 C PHE A 6 -3.675 3.495 0.601 1.00 0.00 C ATOM 80 O PHE A 6 -3.259 4.238 -0.286 1.00 0.00 O ATOM 81 CB PHE A 6 -4.768 4.764 2.492 1.00 0.00 C ATOM 82 CG PHE A 6 -3.753 4.279 3.513 1.00 0.00 C ATOM 83 CD1 PHE A 6 -4.165 3.468 4.587 1.00 0.00 C ATOM 84 CD2 PHE A 6 -2.403 4.670 3.411 1.00 0.00 C ATOM 85 CE1 PHE A 6 -3.232 3.048 5.551 1.00 0.00 C ATOM 86 CE2 PHE A 6 -1.471 4.241 4.371 1.00 0.00 C ATOM 87 CZ PHE A 6 -1.883 3.423 5.436 1.00 0.00 C ATOM 0 H PHE A 6 -6.008 2.646 2.690 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.612 4.343 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.444 5.734 2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.721 4.921 2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.199 3.168 4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.084 5.300 2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.553 2.436 6.381 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.437 4.541 4.290 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.163 3.083 6.166 1.00 0.00 H new ATOM 97 N CYS A 7 -3.031 2.384 0.989 1.00 0.00 N ATOM 98 CA CYS A 7 -1.795 1.902 0.387 1.00 0.00 C ATOM 99 C CYS A 7 -1.911 1.813 -1.134 1.00 0.00 C ATOM 100 O CYS A 7 -0.966 2.166 -1.834 1.00 0.00 O ATOM 101 CB CYS A 7 -1.425 0.531 0.968 1.00 0.00 C ATOM 102 SG CYS A 7 -1.155 0.497 2.759 1.00 0.00 S ATOM 0 H CYS A 7 -3.368 1.789 1.746 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.007 2.618 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.218 -0.175 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.520 0.177 0.474 1.00 0.00 H new ATOM 107 N TYR A 8 -3.062 1.358 -1.643 1.00 0.00 N ATOM 108 CA TYR A 8 -3.275 1.094 -3.060 1.00 0.00 C ATOM 109 C TYR A 8 -4.011 2.241 -3.760 1.00 0.00 C ATOM 110 O TYR A 8 -4.224 2.168 -4.969 1.00 0.00 O ATOM 111 CB TYR A 8 -4.033 -0.227 -3.208 1.00 0.00 C ATOM 112 CG TYR A 8 -3.344 -1.391 -2.524 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.166 -1.932 -3.072 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.829 -1.876 -1.295 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.506 -2.990 -2.424 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.169 -2.934 -0.651 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.019 -3.504 -1.220 1.00 0.00 C ATOM 118 OH TYR A 8 -1.415 -4.558 -0.599 1.00 0.00 O ATOM 0 H TYR A 8 -3.881 1.162 -1.068 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.305 1.016 -3.550 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.035 -0.112 -2.794 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.150 -0.454 -4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.768 -1.533 -3.993 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.708 -1.435 -0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.606 -3.408 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.548 -3.312 0.287 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.572 -4.767 -1.054 1.00 0.00 H new ATOM 128 N GLU A 9 -4.370 3.304 -3.027 1.00 0.00 N ATOM 129 CA GLU A 9 -4.869 4.543 -3.608 1.00 0.00 C ATOM 130 C GLU A 9 -3.650 5.424 -3.870 1.00 0.00 C ATOM 131 O GLU A 9 -3.416 5.861 -4.995 1.00 0.00 O ATOM 132 CB GLU A 9 -5.861 5.226 -2.655 1.00 0.00 C ATOM 133 CG GLU A 9 -7.028 4.315 -2.255 1.00 0.00 C ATOM 134 CD GLU A 9 -7.754 3.737 -3.466 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.580 4.479 -4.040 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.470 2.565 -3.795 1.00 0.00 O ATOM 0 H GLU A 9 -4.319 3.321 -2.008 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.411 4.356 -4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.333 5.546 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.254 6.124 -3.131 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.654 3.500 -1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.734 4.879 -1.646 1.00 0.00 H new ATOM 143 N LEU A 10 -2.858 5.642 -2.816 1.00 0.00 N ATOM 144 CA LEU A 10 -1.545 6.259 -2.870 1.00 0.00 C ATOM 145 C LEU A 10 -0.556 5.150 -3.243 1.00 0.00 C ATOM 146 O LEU A 10 0.253 4.720 -2.423 1.00 0.00 O ATOM 147 CB LEU A 10 -1.252 6.888 -1.501 1.00 0.00 C ATOM 148 CG LEU A 10 -2.261 7.978 -1.094 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.932 8.470 0.319 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.250 9.170 -2.059 1.00 0.00 C ATOM 0 H LEU A 10 -3.132 5.381 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.472 7.056 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.251 6.104 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.251 7.319 -1.515 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.256 7.535 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.644 9.242 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.994 7.636 1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.923 8.883 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.978 9.911 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.256 9.618 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.508 8.829 -3.062 1.00 0.00 H new ATOM 162 N ASP A 11 -0.661 4.693 -4.498 1.00 0.00 N ATOM 163 CA ASP A 11 -0.031 3.505 -5.056 1.00 0.00 C ATOM 164 C ASP A 11 1.437 3.739 -5.406 1.00 0.00 C ATOM 165 O ASP A 11 1.852 3.674 -6.562 1.00 0.00 O ATOM 166 CB ASP A 11 -0.847 3.049 -6.271 1.00 0.00 C ATOM 167 CG ASP A 11 -0.441 1.652 -6.740 1.00 0.00 C ATOM 168 OD1 ASP A 11 -0.587 0.714 -5.926 1.00 0.00 O ATOM 169 OD2 ASP A 11 0.005 1.546 -7.903 1.00 0.00 O ATOM 0 H ASP A 11 -1.228 5.182 -5.191 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.027 2.715 -4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.907 3.053 -6.018 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.711 3.759 -7.087 1.00 0.00 H new ATOM 174 N TYR A 12 2.215 3.995 -4.361 1.00 0.00 N ATOM 175 CA TYR A 12 3.667 4.071 -4.361 1.00 0.00 C ATOM 176 C TYR A 12 4.161 3.478 -3.041 1.00 0.00 C ATOM 177 O TYR A 12 3.344 3.025 -2.243 1.00 0.00 O ATOM 178 CB TYR A 12 4.105 5.524 -4.580 1.00 0.00 C ATOM 179 CG TYR A 12 3.382 6.558 -3.735 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.869 6.904 -2.460 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.195 7.148 -4.212 1.00 0.00 C ATOM 182 CE1 TYR A 12 3.222 7.896 -1.705 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.550 8.141 -3.457 1.00 0.00 C ATOM 184 CZ TYR A 12 2.072 8.527 -2.210 1.00 0.00 C ATOM 185 OH TYR A 12 1.459 9.510 -1.490 1.00 0.00 O ATOM 0 H TYR A 12 1.822 4.165 -3.435 1.00 0.00 H new ATOM 0 HA TYR A 12 4.108 3.497 -5.176 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.174 5.598 -4.378 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.961 5.774 -5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.741 6.406 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.781 6.836 -5.159 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.608 8.174 -0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.653 8.608 -3.834 1.00 0.00 H new ATOM 0 HH TYR A 12 1.026 10.142 -2.101 1.00 0.00 H new ATOM 195 N GLU A 13 5.480 3.462 -2.808 1.00 0.00 N ATOM 196 CA GLU A 13 6.069 2.879 -1.605 1.00 0.00 C ATOM 197 C GLU A 13 5.831 3.788 -0.394 1.00 0.00 C ATOM 198 O GLU A 13 6.740 4.460 0.089 1.00 0.00 O ATOM 199 CB GLU A 13 7.556 2.576 -1.828 1.00 0.00 C ATOM 200 CG GLU A 13 7.745 1.496 -2.901 1.00 0.00 C ATOM 201 CD GLU A 13 9.209 1.082 -3.011 1.00 0.00 C ATOM 202 OE1 GLU A 13 9.606 0.184 -2.237 1.00 0.00 O ATOM 203 OE2 GLU A 13 9.905 1.672 -3.866 1.00 0.00 O ATOM 0 H GLU A 13 6.166 3.855 -3.452 1.00 0.00 H new ATOM 0 HA GLU A 13 5.578 1.930 -1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.075 3.486 -2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.007 2.246 -0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.135 0.626 -2.657 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.396 1.870 -3.864 1.00 0.00 H new ATOM 210 N LEU A 14 4.583 3.782 0.080 1.00 0.00 N ATOM 211 CA LEU A 14 4.075 4.511 1.228 1.00 0.00 C ATOM 212 C LEU A 14 3.997 3.545 2.406 1.00 0.00 C ATOM 213 O LEU A 14 4.521 3.825 3.483 1.00 0.00 O ATOM 214 CB LEU A 14 2.691 5.053 0.850 1.00 0.00 C ATOM 215 CG LEU A 14 1.908 5.693 2.004 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.653 6.867 2.645 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.583 6.198 1.436 1.00 0.00 C ATOM 0 H LEU A 14 3.854 3.225 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 14 4.718 5.344 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.811 5.792 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.098 4.237 0.437 1.00 0.00 H new ATOM 0 HG LEU A 14 1.765 4.943 2.782 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.052 7.281 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.607 6.520 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.831 7.638 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.001 6.660 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.778 6.933 0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.025 5.361 1.015 1.00 0.00 H new ATOM 229 N CYS A 15 3.349 2.399 2.175 1.00 0.00 N ATOM 230 CA CYS A 15 3.232 1.307 3.127 1.00 0.00 C ATOM 231 C CYS A 15 4.429 0.365 2.930 1.00 0.00 C ATOM 232 O CYS A 15 5.171 0.535 1.962 1.00 0.00 O ATOM 233 CB CYS A 15 1.890 0.612 2.868 1.00 0.00 C ATOM 234 SG CYS A 15 0.464 1.713 3.049 1.00 0.00 S ATOM 0 H CYS A 15 2.879 2.207 1.290 1.00 0.00 H new ATOM 0 HA CYS A 15 3.249 1.650 4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.893 0.196 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.783 -0.225 3.558 1.00 0.00 H new ATOM 239 N PRO A 16 4.656 -0.617 3.821 1.00 0.00 N ATOM 240 CA PRO A 16 5.742 -1.579 3.680 1.00 0.00 C ATOM 241 C PRO A 16 5.754 -2.236 2.297 1.00 0.00 C ATOM 242 O PRO A 16 4.696 -2.545 1.752 1.00 0.00 O ATOM 243 CB PRO A 16 5.532 -2.596 4.803 1.00 0.00 C ATOM 244 CG PRO A 16 4.877 -1.750 5.892 1.00 0.00 C ATOM 245 CD PRO A 16 3.956 -0.843 5.077 1.00 0.00 C ATOM 0 HA PRO A 16 6.716 -1.096 3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.892 -3.421 4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.473 -3.032 5.138 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.322 -2.360 6.605 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.610 -1.180 6.463 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.988 -1.314 4.909 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.767 0.096 5.597 1.00 0.00 H new ATOM 253 N ASP A 17 6.953 -2.426 1.730 1.00 0.00 N ATOM 254 CA ASP A 17 7.151 -2.874 0.355 1.00 0.00 C ATOM 255 C ASP A 17 6.346 -4.133 0.022 1.00 0.00 C ATOM 256 O ASP A 17 5.795 -4.227 -1.071 1.00 0.00 O ATOM 257 CB ASP A 17 8.646 -3.088 0.090 1.00 0.00 C ATOM 258 CG ASP A 17 8.918 -3.500 -1.357 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.430 -2.784 -2.259 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.614 -4.523 -1.536 1.00 0.00 O ATOM 0 H ASP A 17 7.828 -2.268 2.230 1.00 0.00 H new ATOM 0 HA ASP A 17 6.776 -2.091 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.189 -2.170 0.314 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.027 -3.856 0.763 1.00 0.00 H new ATOM 265 N VAL A 18 6.272 -5.079 0.970 1.00 0.00 N ATOM 266 CA VAL A 18 5.540 -6.337 0.856 1.00 0.00 C ATOM 267 C VAL A 18 4.097 -6.156 0.362 1.00 0.00 C ATOM 268 O VAL A 18 3.585 -7.032 -0.332 1.00 0.00 O ATOM 269 CB VAL A 18 5.621 -7.102 2.190 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.868 -6.393 3.324 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.103 -8.538 2.047 1.00 0.00 C ATOM 0 H VAL A 18 6.741 -4.979 1.870 1.00 0.00 H new ATOM 0 HA VAL A 18 6.019 -6.937 0.082 1.00 0.00 H new ATOM 0 HB VAL A 18 6.678 -7.129 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.958 -6.976 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.295 -5.402 3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.816 -6.297 3.057 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.175 -9.048 3.008 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.062 -8.519 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.703 -9.069 1.308 1.00 0.00 H new ATOM 281 N CYS A 19 3.449 -5.029 0.697 1.00 0.00 N ATOM 282 CA CYS A 19 2.114 -4.686 0.216 1.00 0.00 C ATOM 283 C CYS A 19 2.038 -4.753 -1.310 1.00 0.00 C ATOM 284 O CYS A 19 1.046 -5.229 -1.859 1.00 0.00 O ATOM 285 CB CYS A 19 1.724 -3.274 0.678 1.00 0.00 C ATOM 286 SG CYS A 19 1.622 -3.014 2.467 1.00 0.00 S ATOM 0 H CYS A 19 3.848 -4.325 1.318 1.00 0.00 H new ATOM 0 HA CYS A 19 1.419 -5.414 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.448 -2.569 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.757 -3.026 0.241 1.00 0.00 H new ATOM 291 N TYR A 20 3.085 -4.263 -1.981 1.00 0.00 N ATOM 292 CA TYR A 20 3.136 -4.068 -3.421 1.00 0.00 C ATOM 293 C TYR A 20 3.886 -5.221 -4.088 1.00 0.00 C ATOM 294 O TYR A 20 3.414 -5.762 -5.086 1.00 0.00 O ATOM 295 CB TYR A 20 3.811 -2.719 -3.704 1.00 0.00 C ATOM 296 CG TYR A 20 3.219 -1.574 -2.903 1.00 0.00 C ATOM 297 CD1 TYR A 20 1.930 -1.101 -3.205 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.916 -1.041 -1.801 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.357 -0.074 -2.437 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.344 -0.011 -1.036 1.00 0.00 C ATOM 301 CZ TYR A 20 2.064 0.474 -1.350 1.00 0.00 C ATOM 302 OH TYR A 20 1.524 1.476 -0.599 1.00 0.00 O ATOM 0 H TYR A 20 3.947 -3.983 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 20 2.129 -4.057 -3.837 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.875 -2.798 -3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.725 -2.493 -4.767 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.379 -1.528 -4.030 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.892 -1.425 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.372 0.296 -2.681 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.890 0.409 -0.204 1.00 0.00 H new ATOM 0 HH TYR A 20 0.665 1.747 -0.984 1.00 0.00 H new ATOM 312 N VAL A 21 5.047 -5.594 -3.537 1.00 0.00 N ATOM 313 CA VAL A 21 5.884 -6.673 -4.040 1.00 0.00 C ATOM 314 C VAL A 21 6.727 -7.232 -2.891 1.00 0.00 C ATOM 315 O VAL A 21 7.319 -6.480 -2.122 1.00 0.00 O ATOM 316 CB VAL A 21 6.734 -6.180 -5.228 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.669 -5.017 -4.866 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.549 -7.327 -5.836 1.00 0.00 C ATOM 0 H VAL A 21 5.434 -5.139 -2.710 1.00 0.00 H new ATOM 0 HA VAL A 21 5.268 -7.487 -4.421 1.00 0.00 H new ATOM 0 HB VAL A 21 6.023 -5.805 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.238 -4.719 -5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.078 -4.172 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.356 -5.333 -4.081 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.139 -6.951 -6.672 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.215 -7.741 -5.079 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.873 -8.106 -6.190 1.00 0.00 H new