USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0511 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= 0.00332 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.660 -1.181 -6.568 1.00 0.00 N ATOM 25 CA CYS A 3 0.212 -1.537 -6.587 1.00 0.00 C ATOM 26 C CYS A 3 -0.464 -0.815 -7.759 1.00 0.00 C ATOM 27 O CYS A 3 0.059 0.145 -8.289 1.00 0.00 O ATOM 28 CB CYS A 3 -0.438 -1.111 -5.262 1.00 0.00 C ATOM 29 SG CYS A 3 -2.242 -1.141 -5.414 1.00 0.00 S ATOM 0 HA CYS A 3 0.095 -2.614 -6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.122 -1.780 -4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.105 -0.109 -4.990 1.00 0.00 H new ATOM 34 N SER A 4 -1.619 -1.269 -8.169 1.00 0.00 N ATOM 35 CA SER A 4 -2.321 -0.604 -9.303 1.00 0.00 C ATOM 36 C SER A 4 -2.241 0.912 -9.133 1.00 0.00 C ATOM 37 O SER A 4 -1.738 1.619 -9.983 1.00 0.00 O ATOM 38 CB SER A 4 -3.787 -1.039 -9.321 1.00 0.00 C ATOM 39 OG SER A 4 -4.557 -0.062 -10.008 1.00 0.00 O ATOM 0 H SER A 4 -2.105 -2.071 -7.767 1.00 0.00 H new ATOM 0 HA SER A 4 -1.846 -0.890 -10.242 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.885 -2.007 -9.812 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.155 -1.159 -8.302 1.00 0.00 H new ATOM 0 HG SER A 4 -5.497 -0.338 -10.023 1.00 0.00 H new ATOM 45 N SER A 5 -2.728 1.414 -8.035 1.00 0.00 N ATOM 46 CA SER A 5 -2.677 2.883 -7.801 1.00 0.00 C ATOM 47 C SER A 5 -1.894 3.157 -6.503 1.00 0.00 C ATOM 48 O SER A 5 -2.286 2.730 -5.435 1.00 0.00 O ATOM 49 CB SER A 5 -4.105 3.428 -7.681 1.00 0.00 C ATOM 50 OG SER A 5 -4.279 4.042 -6.409 1.00 0.00 O ATOM 0 H SER A 5 -3.160 0.870 -7.288 1.00 0.00 H new ATOM 0 HA SER A 5 -2.178 3.378 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.296 4.151 -8.474 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.825 2.619 -7.807 1.00 0.00 H new ATOM 0 HG SER A 5 -5.192 4.390 -6.336 1.00 0.00 H new ATOM 56 N LEU A 6 -0.780 3.839 -6.590 1.00 0.00 N ATOM 57 CA LEU A 6 0.037 4.108 -5.363 1.00 0.00 C ATOM 58 C LEU A 6 -0.758 4.913 -4.315 1.00 0.00 C ATOM 59 O LEU A 6 -0.362 4.992 -3.169 1.00 0.00 O ATOM 60 CB LEU A 6 1.302 4.890 -5.744 1.00 0.00 C ATOM 61 CG LEU A 6 2.448 3.907 -5.984 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.210 3.144 -7.288 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.768 4.677 -6.077 1.00 0.00 C ATOM 0 H LEU A 6 -0.400 4.222 -7.456 1.00 0.00 H new ATOM 0 HA LEU A 6 0.304 3.146 -4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.121 5.482 -6.641 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.566 5.588 -4.949 1.00 0.00 H new ATOM 0 HG LEU A 6 2.495 3.199 -5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.029 2.445 -7.455 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.271 2.594 -7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.160 3.849 -8.118 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.586 3.977 -6.248 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.718 5.386 -6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.941 5.217 -5.146 1.00 0.00 H new ATOM 75 N MET A 7 -1.860 5.522 -4.679 1.00 0.00 N ATOM 76 CA MET A 7 -2.633 6.320 -3.680 1.00 0.00 C ATOM 77 C MET A 7 -3.631 5.426 -2.931 1.00 0.00 C ATOM 78 O MET A 7 -4.293 5.863 -2.011 1.00 0.00 O ATOM 79 CB MET A 7 -3.391 7.439 -4.400 1.00 0.00 C ATOM 80 CG MET A 7 -4.395 8.082 -3.440 1.00 0.00 C ATOM 81 SD MET A 7 -4.479 9.862 -3.760 1.00 0.00 S ATOM 82 CE MET A 7 -3.101 10.349 -2.692 1.00 0.00 C ATOM 0 H MET A 7 -2.255 5.501 -5.619 1.00 0.00 H new ATOM 0 HA MET A 7 -1.937 6.748 -2.958 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.690 8.190 -4.765 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.911 7.038 -5.270 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.379 7.631 -3.570 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.095 7.901 -2.408 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.971 11.430 -2.737 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.314 10.051 -1.665 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.188 9.859 -3.030 1.00 0.00 H new ATOM 92 N ASP A 8 -3.749 4.181 -3.311 1.00 0.00 N ATOM 93 CA ASP A 8 -4.708 3.278 -2.609 1.00 0.00 C ATOM 94 C ASP A 8 -4.456 3.339 -1.099 1.00 0.00 C ATOM 95 O ASP A 8 -3.644 4.107 -0.625 1.00 0.00 O ATOM 96 CB ASP A 8 -4.516 1.838 -3.096 1.00 0.00 C ATOM 97 CG ASP A 8 -5.821 1.059 -2.917 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.169 0.778 -1.782 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.449 0.757 -3.918 1.00 0.00 O ATOM 0 H ASP A 8 -3.225 3.752 -4.074 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.727 3.600 -2.825 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.219 1.834 -4.145 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.714 1.358 -2.536 1.00 0.00 H new ATOM 104 N LYS A 9 -5.147 2.531 -0.342 1.00 0.00 N ATOM 105 CA LYS A 9 -4.947 2.541 1.138 1.00 0.00 C ATOM 106 C LYS A 9 -4.227 1.254 1.577 1.00 0.00 C ATOM 107 O LYS A 9 -3.049 1.273 1.872 1.00 0.00 O ATOM 108 CB LYS A 9 -6.306 2.658 1.847 1.00 0.00 C ATOM 109 CG LYS A 9 -7.092 3.852 1.285 1.00 0.00 C ATOM 110 CD LYS A 9 -6.430 5.159 1.728 1.00 0.00 C ATOM 111 CE LYS A 9 -5.386 5.583 0.694 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.346 7.069 0.608 1.00 0.00 N ATOM 0 H LYS A 9 -5.841 1.865 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.332 3.399 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.877 1.740 1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.156 2.783 2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.123 3.799 0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.124 3.818 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.183 5.939 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.959 5.028 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.405 5.198 0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.630 5.158 -0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.823 7.353 -0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.316 7.440 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.871 7.453 1.450 1.00 0.00 H new ATOM 126 N GLU A 10 -4.910 0.134 1.627 1.00 0.00 N ATOM 127 CA GLU A 10 -4.231 -1.124 2.051 1.00 0.00 C ATOM 128 C GLU A 10 -3.326 -1.616 0.925 1.00 0.00 C ATOM 129 O GLU A 10 -2.279 -2.185 1.162 1.00 0.00 O ATOM 130 CB GLU A 10 -5.275 -2.196 2.366 1.00 0.00 C ATOM 131 CG GLU A 10 -6.525 -1.532 2.937 1.00 0.00 C ATOM 132 CD GLU A 10 -7.389 -2.582 3.637 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.072 -3.754 3.523 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.354 -2.195 4.277 1.00 0.00 O ATOM 0 H GLU A 10 -5.899 0.040 1.394 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.636 -0.928 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.525 -2.752 1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.872 -2.913 3.081 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.244 -0.749 3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.092 -1.053 2.138 1.00 0.00 H new ATOM 141 N CYS A 11 -3.709 -1.383 -0.297 1.00 0.00 N ATOM 142 CA CYS A 11 -2.856 -1.818 -1.432 1.00 0.00 C ATOM 143 C CYS A 11 -1.572 -0.998 -1.387 1.00 0.00 C ATOM 144 O CYS A 11 -0.565 -1.346 -1.970 1.00 0.00 O ATOM 145 CB CYS A 11 -3.591 -1.562 -2.749 1.00 0.00 C ATOM 146 SG CYS A 11 -2.824 -2.529 -4.069 1.00 0.00 S ATOM 0 H CYS A 11 -4.575 -0.911 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.630 -2.882 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.642 -1.833 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.558 -0.501 -2.995 1.00 0.00 H new ATOM 151 N VAL A 12 -1.619 0.097 -0.684 1.00 0.00 N ATOM 152 CA VAL A 12 -0.437 0.982 -0.563 1.00 0.00 C ATOM 153 C VAL A 12 0.511 0.444 0.521 1.00 0.00 C ATOM 154 O VAL A 12 1.713 0.534 0.400 1.00 0.00 O ATOM 155 CB VAL A 12 -0.941 2.379 -0.190 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.179 3.195 0.438 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.437 3.080 -1.451 1.00 0.00 C ATOM 0 H VAL A 12 -2.445 0.419 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 12 0.116 1.020 -1.502 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.753 2.287 0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.194 4.186 0.698 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.534 2.693 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.001 3.292 -0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.798 4.076 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.619 3.163 -2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.249 2.502 -1.893 1.00 0.00 H new ATOM 167 N TYR A 13 -0.021 -0.112 1.575 1.00 0.00 N ATOM 168 CA TYR A 13 0.844 -0.648 2.663 1.00 0.00 C ATOM 169 C TYR A 13 1.873 -1.618 2.085 1.00 0.00 C ATOM 170 O TYR A 13 2.912 -1.856 2.667 1.00 0.00 O ATOM 171 CB TYR A 13 -0.030 -1.389 3.677 1.00 0.00 C ATOM 172 CG TYR A 13 -1.064 -0.448 4.247 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.850 0.937 4.223 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.240 -0.963 4.804 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.812 1.804 4.755 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.203 -0.096 5.336 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.987 1.287 5.311 1.00 0.00 C ATOM 178 OH TYR A 13 -3.936 2.142 5.835 1.00 0.00 O ATOM 0 H TYR A 13 -1.024 -0.218 1.730 1.00 0.00 H new ATOM 0 HA TYR A 13 1.364 0.178 3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.521 -2.236 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.589 -1.792 4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.057 1.336 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.405 -2.030 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.647 2.871 4.736 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.111 -0.494 5.765 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.691 1.621 6.180 1.00 0.00 H new ATOM 188 N PHE A 14 1.586 -2.193 0.954 1.00 0.00 N ATOM 189 CA PHE A 14 2.540 -3.163 0.352 1.00 0.00 C ATOM 190 C PHE A 14 3.834 -2.454 -0.062 1.00 0.00 C ATOM 191 O PHE A 14 4.900 -3.038 -0.046 1.00 0.00 O ATOM 192 CB PHE A 14 1.889 -3.811 -0.868 1.00 0.00 C ATOM 193 CG PHE A 14 0.500 -4.288 -0.501 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.146 -4.457 0.845 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.432 -4.564 -1.508 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.138 -4.901 1.182 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.716 -5.009 -1.171 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.068 -5.176 0.175 1.00 0.00 C ATOM 0 H PHE A 14 0.732 -2.034 0.419 1.00 0.00 H new ATOM 0 HA PHE A 14 2.787 -3.928 1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.835 -3.096 -1.689 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.494 -4.649 -1.215 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.865 -4.244 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.161 -4.434 -2.545 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.410 -5.031 2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.435 -5.223 -1.948 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.059 -5.518 0.435 1.00 0.00 H new ATOM 208 N CYS A 15 3.758 -1.206 -0.436 1.00 0.00 N ATOM 209 CA CYS A 15 4.993 -0.478 -0.850 1.00 0.00 C ATOM 210 C CYS A 15 5.749 0.045 0.382 1.00 0.00 C ATOM 211 O CYS A 15 6.494 1.000 0.294 1.00 0.00 O ATOM 212 CB CYS A 15 4.609 0.701 -1.747 1.00 0.00 C ATOM 213 SG CYS A 15 5.530 0.597 -3.302 1.00 0.00 S ATOM 0 H CYS A 15 2.897 -0.660 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 15 5.641 -1.165 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.537 0.688 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.829 1.642 -1.243 1.00 0.00 H new ATOM 0 HG CYS A 15 5.204 1.596 -4.067 1.00 0.00 H new ATOM 218 N HIS A 16 5.576 -0.572 1.526 1.00 0.00 N ATOM 219 CA HIS A 16 6.299 -0.106 2.747 1.00 0.00 C ATOM 220 C HIS A 16 5.616 1.145 3.310 1.00 0.00 C ATOM 221 O HIS A 16 6.267 2.082 3.728 1.00 0.00 O ATOM 222 CB HIS A 16 7.748 0.229 2.385 1.00 0.00 C ATOM 223 CG HIS A 16 8.659 -0.226 3.491 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.535 -1.472 4.086 1.00 0.00 N ATOM 225 CD2 HIS A 16 9.714 0.386 4.122 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.490 -1.569 5.029 1.00 0.00 C ATOM 227 NE2 HIS A 16 10.238 -0.464 5.092 1.00 0.00 N ATOM 0 H HIS A 16 4.966 -1.377 1.665 1.00 0.00 H new ATOM 0 HA HIS A 16 6.281 -0.896 3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 16 8.022 -0.259 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.856 1.302 2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 16 10.082 1.377 3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.634 -2.435 5.658 1.00 0.00 H new ATOM 0 HE2 HIS A 16 11.024 -0.282 5.716 1.00 0.00 H new ATOM 235 N LEU A 17 4.308 1.176 3.318 1.00 0.00 N ATOM 236 CA LEU A 17 3.594 2.362 3.839 1.00 0.00 C ATOM 237 C LEU A 17 2.945 2.033 5.187 1.00 0.00 C ATOM 238 O LEU A 17 1.739 2.068 5.327 1.00 0.00 O ATOM 239 CB LEU A 17 2.510 2.740 2.841 1.00 0.00 C ATOM 240 CG LEU A 17 3.147 3.246 1.542 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.265 4.237 1.868 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.729 2.066 0.761 1.00 0.00 C ATOM 0 H LEU A 17 3.708 0.423 2.983 1.00 0.00 H new ATOM 0 HA LEU A 17 4.295 3.186 3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.878 1.876 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.867 3.511 3.265 1.00 0.00 H new ATOM 0 HG LEU A 17 2.386 3.742 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.716 4.595 0.942 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.853 5.081 2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.024 3.742 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.181 2.428 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.487 1.568 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.934 1.360 0.523 1.00 0.00 H new ATOM 254 N ASP A 18 3.737 1.727 6.176 1.00 0.00 N ATOM 255 CA ASP A 18 3.182 1.403 7.522 1.00 0.00 C ATOM 256 C ASP A 18 1.898 0.577 7.379 1.00 0.00 C ATOM 257 O ASP A 18 0.807 1.074 7.577 1.00 0.00 O ATOM 258 CB ASP A 18 2.873 2.705 8.263 1.00 0.00 C ATOM 259 CG ASP A 18 1.761 3.459 7.533 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.056 4.083 6.527 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.632 3.400 7.993 1.00 0.00 O ATOM 0 H ASP A 18 4.754 1.687 6.110 1.00 0.00 H new ATOM 0 HA ASP A 18 3.914 0.822 8.083 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.568 2.489 9.287 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.769 3.324 8.321 1.00 0.00 H new ATOM 266 N ILE A 19 2.014 -0.679 7.041 1.00 0.00 N ATOM 267 CA ILE A 19 0.796 -1.522 6.892 1.00 0.00 C ATOM 268 C ILE A 19 0.055 -1.586 8.231 1.00 0.00 C ATOM 269 O ILE A 19 0.629 -1.916 9.250 1.00 0.00 O ATOM 270 CB ILE A 19 1.201 -2.938 6.445 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.599 -3.786 7.660 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.388 -2.853 5.484 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.882 -5.220 7.215 1.00 0.00 C ATOM 0 H ILE A 19 2.898 -1.156 6.862 1.00 0.00 H new ATOM 0 HA ILE A 19 0.138 -1.087 6.139 1.00 0.00 H new ATOM 0 HB ILE A 19 0.351 -3.403 5.945 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.482 -3.362 8.138 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.799 -3.776 8.401 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.673 -3.857 5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.108 -2.264 4.611 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.230 -2.378 5.987 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.165 -5.820 8.080 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.988 -5.642 6.757 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.696 -5.222 6.490 1.00 0.00 H new ATOM 285 N ILE A 20 -1.212 -1.277 8.246 1.00 0.00 N ATOM 286 CA ILE A 20 -1.963 -1.335 9.532 1.00 0.00 C ATOM 287 C ILE A 20 -3.052 -2.403 9.444 1.00 0.00 C ATOM 288 O ILE A 20 -4.214 -2.107 9.248 1.00 0.00 O ATOM 289 CB ILE A 20 -2.598 0.024 9.819 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.507 1.020 10.218 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.603 -0.111 10.965 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.624 0.410 11.308 1.00 0.00 C ATOM 0 H ILE A 20 -1.756 -0.990 7.432 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.275 -1.588 10.339 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.111 0.380 8.926 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.902 1.278 9.349 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.959 1.944 10.578 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.055 0.860 11.169 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.380 -0.822 10.685 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.090 -0.467 11.859 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.152 1.123 11.589 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.233 0.174 12.180 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.160 -0.502 10.932 1.00 0.00 H new ATOM 304 N TRP A 21 -2.684 -3.645 9.594 1.00 0.00 N ATOM 305 CA TRP A 21 -3.702 -4.733 9.523 1.00 0.00 C ATOM 306 C TRP A 21 -4.810 -4.466 10.543 1.00 0.00 C ATOM 307 O TRP A 21 -5.740 -3.751 10.205 1.00 0.00 O ATOM 308 CB TRP A 21 -3.073 -6.108 9.809 1.00 0.00 C ATOM 309 CG TRP A 21 -1.835 -5.996 10.654 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.803 -6.870 10.607 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.479 -5.006 11.672 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.163 -6.479 11.515 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.205 -5.337 12.195 1.00 0.00 C ATOM 314 CE3 TRP A 21 -2.123 -3.864 12.181 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.403 -4.567 13.186 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.513 -3.087 13.179 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.252 -3.438 13.680 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.711 -4.981 11.644 1.00 0.00 O ATOM 0 H TRP A 21 -1.727 -3.954 9.762 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.113 -4.745 8.514 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.801 -6.742 10.315 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.826 -6.597 8.867 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.744 -7.735 9.963 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.042 -6.975 11.664 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.094 -3.582 11.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.375 -4.843 13.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.019 -2.213 13.563 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.212 -2.836 14.447 1.00 0.00 H new