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 X(o=0,f=-0.038) USER MOD Single : A 8 TYR OH : rot 27:sc= 0.762 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -128:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -1.990 -4.101 4.829 1.00 0.00 N ATOM 37 CA CYS A 3 -1.999 -3.255 3.650 1.00 0.00 C ATOM 38 C CYS A 3 -3.403 -2.663 3.471 1.00 0.00 C ATOM 39 O CYS A 3 -4.198 -3.200 2.703 1.00 0.00 O ATOM 40 CB CYS A 3 -1.579 -4.113 2.449 1.00 0.00 C ATOM 41 SG CYS A 3 -0.039 -5.051 2.643 1.00 0.00 S ATOM 0 HA CYS A 3 -1.301 -2.424 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.384 -4.815 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.478 -3.462 1.580 1.00 0.00 H new ATOM 46 N PRO A 4 -3.735 -1.565 4.172 1.00 0.00 N ATOM 47 CA PRO A 4 -5.005 -0.867 4.027 1.00 0.00 C ATOM 48 C PRO A 4 -5.285 -0.417 2.592 1.00 0.00 C ATOM 49 O PRO A 4 -4.367 -0.289 1.782 1.00 0.00 O ATOM 50 CB PRO A 4 -4.911 0.348 4.952 1.00 0.00 C ATOM 51 CG PRO A 4 -3.939 -0.113 6.033 1.00 0.00 C ATOM 52 CD PRO A 4 -2.950 -0.953 5.229 1.00 0.00 C ATOM 0 HA PRO A 4 -5.828 -1.535 4.283 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.540 1.227 4.425 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.882 0.612 5.370 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.453 0.726 6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.436 -0.697 6.807 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.152 -0.334 4.818 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.477 -1.709 5.855 1.00 0.00 H new ATOM 60 N HIS A 5 -6.564 -0.159 2.296 1.00 0.00 N ATOM 61 CA HIS A 5 -7.027 0.283 0.988 1.00 0.00 C ATOM 62 C HIS A 5 -6.265 1.516 0.502 1.00 0.00 C ATOM 63 O HIS A 5 -5.897 1.579 -0.669 1.00 0.00 O ATOM 64 CB HIS A 5 -8.532 0.567 1.042 1.00 0.00 C ATOM 65 CG HIS A 5 -9.087 1.042 -0.278 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.282 2.386 -0.564 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.454 0.372 -1.420 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.757 2.461 -1.819 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.886 1.265 -2.396 1.00 0.00 N ATOM 0 H HIS A 5 -7.317 -0.256 2.977 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.835 -0.517 0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.057 -0.338 1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.727 1.321 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.413 -0.700 -1.543 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.008 3.391 -2.308 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.223 1.054 -3.335 1.00 0.00 H new ATOM 77 N PHE A 6 -6.030 2.492 1.389 1.00 0.00 N ATOM 78 CA PHE A 6 -5.349 3.728 1.032 1.00 0.00 C ATOM 79 C PHE A 6 -3.939 3.483 0.489 1.00 0.00 C ATOM 80 O PHE A 6 -3.494 4.238 -0.369 1.00 0.00 O ATOM 81 CB PHE A 6 -5.370 4.735 2.189 1.00 0.00 C ATOM 82 CG PHE A 6 -4.703 4.301 3.482 1.00 0.00 C ATOM 83 CD1 PHE A 6 -3.303 4.370 3.615 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.488 3.907 4.583 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.690 4.012 4.828 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.874 3.554 5.798 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.475 3.605 5.920 1.00 0.00 C ATOM 0 H PHE A 6 -6.308 2.440 2.369 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.909 4.177 0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.890 5.653 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.409 4.981 2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.699 4.699 2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.564 3.876 4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.615 4.050 4.921 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.478 3.244 6.638 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.004 3.332 6.852 1.00 0.00 H new ATOM 97 N CYS A 7 -3.239 2.436 0.948 1.00 0.00 N ATOM 98 CA CYS A 7 -1.919 2.091 0.427 1.00 0.00 C ATOM 99 C CYS A 7 -1.969 1.532 -0.999 1.00 0.00 C ATOM 100 O CYS A 7 -0.926 1.438 -1.641 1.00 0.00 O ATOM 101 CB CYS A 7 -1.197 1.140 1.385 1.00 0.00 C ATOM 102 SG CYS A 7 -0.569 1.964 2.868 1.00 0.00 S ATOM 0 H CYS A 7 -3.572 1.813 1.684 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.346 3.016 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.881 0.345 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.367 0.667 0.860 1.00 0.00 H new ATOM 107 N TYR A 8 -3.157 1.194 -1.515 1.00 0.00 N ATOM 108 CA TYR A 8 -3.348 0.783 -2.900 1.00 0.00 C ATOM 109 C TYR A 8 -3.865 1.941 -3.761 1.00 0.00 C ATOM 110 O TYR A 8 -3.901 1.812 -4.983 1.00 0.00 O ATOM 111 CB TYR A 8 -4.259 -0.448 -2.952 1.00 0.00 C ATOM 112 CG TYR A 8 -3.580 -1.685 -2.398 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.567 -2.304 -3.153 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.911 -2.191 -1.126 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.888 -3.421 -2.643 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.232 -3.313 -0.617 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.203 -3.913 -1.365 1.00 0.00 C ATOM 118 OH TYR A 8 -1.513 -4.973 -0.855 1.00 0.00 O ATOM 0 H TYR A 8 -4.020 1.200 -0.971 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.385 0.501 -3.327 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.168 -0.250 -2.385 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.560 -0.632 -3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.311 -1.918 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.686 -1.718 -0.541 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.123 -3.903 -3.233 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.501 -3.714 0.349 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.617 -5.000 -1.250 1.00 0.00 H new ATOM 128 N GLU A 9 -4.228 3.076 -3.145 1.00 0.00 N ATOM 129 CA GLU A 9 -4.516 4.317 -3.852 1.00 0.00 C ATOM 130 C GLU A 9 -3.215 5.115 -3.978 1.00 0.00 C ATOM 131 O GLU A 9 -2.875 5.595 -5.057 1.00 0.00 O ATOM 132 CB GLU A 9 -5.588 5.126 -3.104 1.00 0.00 C ATOM 133 CG GLU A 9 -6.861 4.319 -2.811 1.00 0.00 C ATOM 134 CD GLU A 9 -7.427 3.647 -4.058 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.020 4.381 -4.879 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.257 2.413 -4.169 1.00 0.00 O ATOM 0 H GLU A 9 -4.329 3.151 -2.133 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.907 4.098 -4.846 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.171 5.488 -2.164 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.850 6.003 -3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.641 3.559 -2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.616 4.979 -2.384 1.00 0.00 H new ATOM 143 N LEU A 10 -2.493 5.242 -2.859 1.00 0.00 N ATOM 144 CA LEU A 10 -1.223 5.938 -2.749 1.00 0.00 C ATOM 145 C LEU A 10 -0.107 5.021 -3.252 1.00 0.00 C ATOM 146 O LEU A 10 0.301 4.089 -2.559 1.00 0.00 O ATOM 147 CB LEU A 10 -0.992 6.349 -1.286 1.00 0.00 C ATOM 148 CG LEU A 10 -2.103 7.247 -0.709 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.843 7.464 0.785 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.192 8.600 -1.423 1.00 0.00 C ATOM 0 H LEU A 10 -2.798 4.842 -1.972 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.229 6.842 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.910 5.450 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.039 6.873 -1.212 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.056 6.741 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.625 8.099 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.844 6.502 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.874 7.946 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.990 9.194 -0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.245 9.129 -1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.404 8.440 -2.480 1.00 0.00 H new ATOM 162 N ASP A 11 0.376 5.296 -4.470 1.00 0.00 N ATOM 163 CA ASP A 11 1.404 4.517 -5.146 1.00 0.00 C ATOM 164 C ASP A 11 2.705 4.470 -4.342 1.00 0.00 C ATOM 165 O ASP A 11 3.307 3.405 -4.220 1.00 0.00 O ATOM 166 CB ASP A 11 1.646 5.100 -6.543 1.00 0.00 C ATOM 167 CG ASP A 11 2.699 4.303 -7.308 1.00 0.00 C ATOM 168 OD1 ASP A 11 2.332 3.227 -7.828 1.00 0.00 O ATOM 169 OD2 ASP A 11 3.853 4.782 -7.356 1.00 0.00 O ATOM 0 H ASP A 11 0.049 6.089 -5.022 1.00 0.00 H new ATOM 0 HA ASP A 11 1.053 3.489 -5.237 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.712 5.102 -7.104 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.967 6.138 -6.454 1.00 0.00 H new ATOM 174 N TYR A 12 3.140 5.618 -3.802 1.00 0.00 N ATOM 175 CA TYR A 12 4.348 5.698 -2.992 1.00 0.00 C ATOM 176 C TYR A 12 4.228 4.779 -1.775 1.00 0.00 C ATOM 177 O TYR A 12 3.159 4.670 -1.176 1.00 0.00 O ATOM 178 CB TYR A 12 4.659 7.149 -2.607 1.00 0.00 C ATOM 179 CG TYR A 12 3.582 7.871 -1.820 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.559 7.795 -0.414 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.626 8.656 -2.492 1.00 0.00 C ATOM 182 CE1 TYR A 12 2.588 8.503 0.314 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.656 9.364 -1.763 1.00 0.00 C ATOM 184 CZ TYR A 12 1.647 9.300 -0.358 1.00 0.00 C ATOM 185 OH TYR A 12 0.730 10.015 0.356 1.00 0.00 O ATOM 0 H TYR A 12 2.660 6.511 -3.918 1.00 0.00 H new ATOM 0 HA TYR A 12 5.195 5.348 -3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.579 7.160 -2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.855 7.713 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.289 7.192 0.105 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.638 8.714 -3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.565 8.434 1.392 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.917 9.957 -2.281 1.00 0.00 H new ATOM 0 HH TYR A 12 0.153 10.514 -0.259 1.00 0.00 H new ATOM 195 N GLU A 13 5.332 4.106 -1.433 1.00 0.00 N ATOM 196 CA GLU A 13 5.347 3.019 -0.467 1.00 0.00 C ATOM 197 C GLU A 13 5.392 3.511 0.980 1.00 0.00 C ATOM 198 O GLU A 13 6.381 3.298 1.680 1.00 0.00 O ATOM 199 CB GLU A 13 6.495 2.052 -0.797 1.00 0.00 C ATOM 200 CG GLU A 13 6.389 1.528 -2.236 1.00 0.00 C ATOM 201 CD GLU A 13 7.419 0.436 -2.507 1.00 0.00 C ATOM 202 OE1 GLU A 13 8.584 0.807 -2.766 1.00 0.00 O ATOM 203 OE2 GLU A 13 7.024 -0.748 -2.452 1.00 0.00 O ATOM 0 H GLU A 13 6.250 4.309 -1.829 1.00 0.00 H new ATOM 0 HA GLU A 13 4.405 2.478 -0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.450 2.559 -0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.478 1.214 -0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.387 1.136 -2.409 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.535 2.350 -2.936 1.00 0.00 H new ATOM 210 N LEU A 14 4.304 4.146 1.438 1.00 0.00 N ATOM 211 CA LEU A 14 4.118 4.461 2.850 1.00 0.00 C ATOM 212 C LEU A 14 3.873 3.191 3.669 1.00 0.00 C ATOM 213 O LEU A 14 4.235 3.141 4.843 1.00 0.00 O ATOM 214 CB LEU A 14 3.027 5.518 3.080 1.00 0.00 C ATOM 215 CG LEU A 14 1.561 5.078 2.913 1.00 0.00 C ATOM 216 CD1 LEU A 14 0.650 6.214 3.394 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.195 4.741 1.465 1.00 0.00 C ATOM 0 H LEU A 14 3.536 4.451 0.840 1.00 0.00 H new ATOM 0 HA LEU A 14 5.047 4.908 3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.147 5.910 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.210 6.344 2.393 1.00 0.00 H new ATOM 0 HG LEU A 14 1.427 4.171 3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.393 5.917 3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.856 6.426 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.838 7.108 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.149 4.438 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.349 5.619 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.826 3.926 1.111 1.00 0.00 H new ATOM 229 N CYS A 15 3.283 2.163 3.043 1.00 0.00 N ATOM 230 CA CYS A 15 3.116 0.846 3.639 1.00 0.00 C ATOM 231 C CYS A 15 4.350 -0.008 3.328 1.00 0.00 C ATOM 232 O CYS A 15 5.100 0.322 2.407 1.00 0.00 O ATOM 233 CB CYS A 15 1.873 0.163 3.051 1.00 0.00 C ATOM 234 SG CYS A 15 0.319 0.457 3.924 1.00 0.00 S ATOM 0 H CYS A 15 2.907 2.232 2.098 1.00 0.00 H new ATOM 0 HA CYS A 15 2.996 0.951 4.717 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.755 0.494 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.053 -0.912 3.022 1.00 0.00 H new ATOM 239 N PRO A 16 4.565 -1.112 4.068 1.00 0.00 N ATOM 240 CA PRO A 16 5.598 -2.097 3.780 1.00 0.00 C ATOM 241 C PRO A 16 5.625 -2.511 2.306 1.00 0.00 C ATOM 242 O PRO A 16 4.576 -2.693 1.691 1.00 0.00 O ATOM 243 CB PRO A 16 5.279 -3.290 4.683 1.00 0.00 C ATOM 244 CG PRO A 16 4.634 -2.629 5.897 1.00 0.00 C ATOM 245 CD PRO A 16 3.825 -1.500 5.262 1.00 0.00 C ATOM 0 HA PRO A 16 6.589 -1.686 3.972 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.603 -3.995 4.199 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.177 -3.845 4.954 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.000 -3.323 6.449 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.379 -2.251 6.598 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.819 -1.833 5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.719 -0.660 5.948 1.00 0.00 H new ATOM 253 N ASP A 17 6.834 -2.654 1.750 1.00 0.00 N ATOM 254 CA ASP A 17 7.067 -2.919 0.334 1.00 0.00 C ATOM 255 C ASP A 17 6.338 -4.172 -0.161 1.00 0.00 C ATOM 256 O ASP A 17 5.901 -4.209 -1.309 1.00 0.00 O ATOM 257 CB ASP A 17 8.573 -3.035 0.070 1.00 0.00 C ATOM 258 CG ASP A 17 9.321 -1.766 0.471 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.644 -1.655 1.674 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.554 -0.929 -0.428 1.00 0.00 O ATOM 0 H ASP A 17 7.696 -2.586 2.290 1.00 0.00 H new ATOM 0 HA ASP A 17 6.658 -2.079 -0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.974 -3.883 0.624 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.742 -3.237 -0.988 1.00 0.00 H new ATOM 265 N VAL A 18 6.201 -5.186 0.704 1.00 0.00 N ATOM 266 CA VAL A 18 5.501 -6.433 0.413 1.00 0.00 C ATOM 267 C VAL A 18 4.058 -6.205 -0.059 1.00 0.00 C ATOM 268 O VAL A 18 3.539 -7.012 -0.827 1.00 0.00 O ATOM 269 CB VAL A 18 5.585 -7.373 1.631 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.848 -6.822 2.858 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.055 -8.774 1.302 1.00 0.00 C ATOM 0 H VAL A 18 6.586 -5.156 1.648 1.00 0.00 H new ATOM 0 HA VAL A 18 6.000 -6.916 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 18 6.645 -7.440 1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.941 -7.526 3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.284 -5.865 3.145 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.794 -6.683 2.617 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.130 -9.408 2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.012 -8.705 0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.645 -9.206 0.494 1.00 0.00 H new ATOM 281 N CYS A 19 3.413 -5.111 0.374 1.00 0.00 N ATOM 282 CA CYS A 19 2.074 -4.738 -0.068 1.00 0.00 C ATOM 283 C CYS A 19 2.035 -4.508 -1.577 1.00 0.00 C ATOM 284 O CYS A 19 1.029 -4.807 -2.216 1.00 0.00 O ATOM 285 CB CYS A 19 1.606 -3.475 0.664 1.00 0.00 C ATOM 286 SG CYS A 19 1.429 -3.641 2.459 1.00 0.00 S ATOM 0 H CYS A 19 3.816 -4.459 1.047 1.00 0.00 H new ATOM 0 HA CYS A 19 1.401 -5.562 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.314 -2.672 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.646 -3.168 0.248 1.00 0.00 H new ATOM 291 N TYR A 20 3.133 -3.994 -2.145 1.00 0.00 N ATOM 292 CA TYR A 20 3.230 -3.601 -3.539 1.00 0.00 C ATOM 293 C TYR A 20 3.908 -4.734 -4.307 1.00 0.00 C ATOM 294 O TYR A 20 4.999 -4.574 -4.852 1.00 0.00 O ATOM 295 CB TYR A 20 4.015 -2.285 -3.637 1.00 0.00 C ATOM 296 CG TYR A 20 3.388 -1.131 -2.878 1.00 0.00 C ATOM 297 CD1 TYR A 20 3.668 -0.947 -1.511 1.00 0.00 C ATOM 298 CD2 TYR A 20 2.516 -0.243 -3.536 1.00 0.00 C ATOM 299 CE1 TYR A 20 3.083 0.119 -0.808 1.00 0.00 C ATOM 300 CE2 TYR A 20 1.944 0.832 -2.837 1.00 0.00 C ATOM 301 CZ TYR A 20 2.232 1.019 -1.474 1.00 0.00 C ATOM 302 OH TYR A 20 1.692 2.072 -0.796 1.00 0.00 O ATOM 0 H TYR A 20 3.997 -3.839 -1.626 1.00 0.00 H new ATOM 0 HA TYR A 20 2.246 -3.429 -3.975 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.025 -2.448 -3.260 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.108 -2.007 -4.687 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.334 -1.627 -1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.286 -0.389 -4.581 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.287 0.248 0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.282 1.516 -3.347 1.00 0.00 H new ATOM 0 HH TYR A 20 0.722 2.085 -0.932 1.00 0.00 H new ATOM 312 N VAL A 21 3.231 -5.888 -4.338 1.00 0.00 N ATOM 313 CA VAL A 21 3.661 -7.077 -5.064 1.00 0.00 C ATOM 314 C VAL A 21 3.876 -6.774 -6.552 1.00 0.00 C ATOM 315 O VAL A 21 3.222 -5.902 -7.122 1.00 0.00 O ATOM 316 CB VAL A 21 2.653 -8.227 -4.871 1.00 0.00 C ATOM 317 CG1 VAL A 21 2.534 -8.623 -3.395 1.00 0.00 C ATOM 318 CG2 VAL A 21 1.257 -7.896 -5.419 1.00 0.00 C ATOM 0 H VAL A 21 2.348 -6.018 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 21 4.620 -7.393 -4.653 1.00 0.00 H new ATOM 0 HB VAL A 21 3.049 -9.065 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.815 -9.436 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.506 -8.950 -3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.195 -7.765 -2.814 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.591 -8.743 -5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.863 -7.019 -4.905 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.325 -7.690 -6.487 1.00 0.00 H new