USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 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= -0.0303 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -150:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.833 -2.625 -5.956 1.00 0.00 N ATOM 25 CA CYS A 3 0.380 -2.389 -5.731 1.00 0.00 C ATOM 26 C CYS A 3 -0.268 -1.917 -7.037 1.00 0.00 C ATOM 27 O CYS A 3 0.399 -1.445 -7.936 1.00 0.00 O ATOM 28 CB CYS A 3 0.197 -1.318 -4.649 1.00 0.00 C ATOM 29 SG CYS A 3 -1.517 -0.738 -4.628 1.00 0.00 S ATOM 0 HA CYS A 3 -0.094 -3.315 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.462 -1.727 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.870 -0.481 -4.838 1.00 0.00 H new ATOM 34 N SER A 4 -1.564 -2.034 -7.143 1.00 0.00 N ATOM 35 CA SER A 4 -2.254 -1.584 -8.386 1.00 0.00 C ATOM 36 C SER A 4 -2.071 -0.075 -8.550 1.00 0.00 C ATOM 37 O SER A 4 -1.568 0.395 -9.551 1.00 0.00 O ATOM 38 CB SER A 4 -3.745 -1.910 -8.289 1.00 0.00 C ATOM 39 OG SER A 4 -4.461 -1.115 -9.224 1.00 0.00 O ATOM 0 H SER A 4 -2.174 -2.421 -6.423 1.00 0.00 H new ATOM 0 HA SER A 4 -1.826 -2.098 -9.247 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.912 -2.968 -8.491 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.106 -1.718 -7.279 1.00 0.00 H new ATOM 0 HG SER A 4 -5.417 -1.323 -9.166 1.00 0.00 H new ATOM 45 N SER A 5 -2.470 0.685 -7.570 1.00 0.00 N ATOM 46 CA SER A 5 -2.314 2.163 -7.658 1.00 0.00 C ATOM 47 C SER A 5 -1.690 2.671 -6.347 1.00 0.00 C ATOM 48 O SER A 5 -2.238 2.488 -5.279 1.00 0.00 O ATOM 49 CB SER A 5 -3.689 2.805 -7.878 1.00 0.00 C ATOM 50 OG SER A 5 -3.969 3.711 -6.816 1.00 0.00 O ATOM 0 H SER A 5 -2.899 0.345 -6.709 1.00 0.00 H new ATOM 0 HA SER A 5 -1.666 2.428 -8.493 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.707 3.331 -8.832 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.458 2.034 -7.924 1.00 0.00 H new ATOM 0 HG SER A 5 -4.847 4.121 -6.959 1.00 0.00 H new ATOM 56 N LEU A 6 -0.533 3.281 -6.414 1.00 0.00 N ATOM 57 CA LEU A 6 0.140 3.769 -5.167 1.00 0.00 C ATOM 58 C LEU A 6 -0.766 4.730 -4.373 1.00 0.00 C ATOM 59 O LEU A 6 -0.501 5.018 -3.224 1.00 0.00 O ATOM 60 CB LEU A 6 1.443 4.489 -5.533 1.00 0.00 C ATOM 61 CG LEU A 6 2.604 3.495 -5.455 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.499 2.490 -6.604 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.931 4.251 -5.560 1.00 0.00 C ATOM 0 H LEU A 6 -0.023 3.463 -7.279 1.00 0.00 H new ATOM 0 HA LEU A 6 0.351 2.903 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.372 4.907 -6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.616 5.323 -4.853 1.00 0.00 H new ATOM 0 HG LEU A 6 2.561 2.964 -4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.327 1.783 -6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.555 1.950 -6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.540 3.020 -7.556 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.758 3.543 -5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.972 4.784 -6.510 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.009 4.965 -4.740 1.00 0.00 H new ATOM 75 N MET A 7 -1.815 5.244 -4.962 1.00 0.00 N ATOM 76 CA MET A 7 -2.695 6.192 -4.217 1.00 0.00 C ATOM 77 C MET A 7 -3.780 5.430 -3.442 1.00 0.00 C ATOM 78 O MET A 7 -4.548 6.018 -2.706 1.00 0.00 O ATOM 79 CB MET A 7 -3.355 7.155 -5.212 1.00 0.00 C ATOM 80 CG MET A 7 -4.208 8.177 -4.456 1.00 0.00 C ATOM 81 SD MET A 7 -4.896 9.372 -5.627 1.00 0.00 S ATOM 82 CE MET A 7 -4.894 10.803 -4.521 1.00 0.00 C ATOM 0 H MET A 7 -2.099 5.049 -5.922 1.00 0.00 H new ATOM 0 HA MET A 7 -2.088 6.750 -3.504 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.592 7.667 -5.798 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.975 6.598 -5.914 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.012 7.671 -3.921 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.603 8.691 -3.709 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.288 11.672 -5.049 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.518 10.593 -3.653 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.875 11.009 -4.194 1.00 0.00 H new ATOM 92 N ASP A 8 -3.856 4.135 -3.593 1.00 0.00 N ATOM 93 CA ASP A 8 -4.899 3.363 -2.852 1.00 0.00 C ATOM 94 C ASP A 8 -4.714 3.569 -1.347 1.00 0.00 C ATOM 95 O ASP A 8 -4.192 4.573 -0.906 1.00 0.00 O ATOM 96 CB ASP A 8 -4.775 1.868 -3.172 1.00 0.00 C ATOM 97 CG ASP A 8 -6.159 1.219 -3.116 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.014 1.625 -3.886 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.340 0.328 -2.304 1.00 0.00 O ATOM 0 H ASP A 8 -3.246 3.580 -4.193 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.884 3.717 -3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.337 1.732 -4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.106 1.386 -2.458 1.00 0.00 H new ATOM 104 N LYS A 9 -5.138 2.621 -0.558 1.00 0.00 N ATOM 105 CA LYS A 9 -4.988 2.753 0.923 1.00 0.00 C ATOM 106 C LYS A 9 -4.314 1.488 1.486 1.00 0.00 C ATOM 107 O LYS A 9 -3.140 1.497 1.797 1.00 0.00 O ATOM 108 CB LYS A 9 -6.367 2.961 1.568 1.00 0.00 C ATOM 109 CG LYS A 9 -7.161 4.024 0.786 1.00 0.00 C ATOM 110 CD LYS A 9 -6.512 5.406 0.948 1.00 0.00 C ATOM 111 CE LYS A 9 -6.064 5.607 2.398 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.973 7.066 2.693 1.00 0.00 N ATOM 0 H LYS A 9 -5.583 1.759 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.363 3.616 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.917 2.020 1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.249 3.274 2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.199 3.755 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.190 4.055 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.657 5.496 0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.220 6.185 0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.771 5.131 3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.097 5.131 2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.669 7.203 3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.282 7.507 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.905 7.507 2.554 1.00 0.00 H new ATOM 126 N GLU A 10 -5.029 0.399 1.615 1.00 0.00 N ATOM 127 CA GLU A 10 -4.404 -0.841 2.145 1.00 0.00 C ATOM 128 C GLU A 10 -3.454 -1.410 1.085 1.00 0.00 C ATOM 129 O GLU A 10 -2.447 -2.014 1.399 1.00 0.00 O ATOM 130 CB GLU A 10 -5.507 -1.857 2.474 1.00 0.00 C ATOM 131 CG GLU A 10 -4.941 -3.279 2.447 1.00 0.00 C ATOM 132 CD GLU A 10 -5.465 -4.062 3.652 1.00 0.00 C ATOM 133 OE1 GLU A 10 -4.981 -3.821 4.746 1.00 0.00 O ATOM 134 OE2 GLU A 10 -6.341 -4.890 3.461 1.00 0.00 O ATOM 0 H GLU A 10 -6.017 0.319 1.375 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.839 -0.625 3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.927 -1.643 3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.320 -1.768 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.230 -3.779 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.852 -3.248 2.466 1.00 0.00 H new ATOM 141 N CYS A 11 -3.757 -1.201 -0.166 1.00 0.00 N ATOM 142 CA CYS A 11 -2.864 -1.707 -1.243 1.00 0.00 C ATOM 143 C CYS A 11 -1.600 -0.852 -1.249 1.00 0.00 C ATOM 144 O CYS A 11 -0.590 -1.203 -1.826 1.00 0.00 O ATOM 145 CB CYS A 11 -3.579 -1.586 -2.591 1.00 0.00 C ATOM 146 SG CYS A 11 -2.551 -2.308 -3.892 1.00 0.00 S ATOM 0 H CYS A 11 -4.586 -0.701 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.609 -2.753 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.542 -2.095 -2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.782 -0.538 -2.813 1.00 0.00 H new ATOM 151 N VAL A 12 -1.664 0.276 -0.601 1.00 0.00 N ATOM 152 CA VAL A 12 -0.498 1.190 -0.537 1.00 0.00 C ATOM 153 C VAL A 12 0.496 0.696 0.522 1.00 0.00 C ATOM 154 O VAL A 12 1.690 0.870 0.390 1.00 0.00 O ATOM 155 CB VAL A 12 -1.016 2.582 -0.175 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.122 3.446 0.342 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.628 3.231 -1.417 1.00 0.00 C ATOM 0 H VAL A 12 -2.492 0.606 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 12 0.020 1.220 -1.496 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.772 2.491 0.605 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.259 4.435 0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.555 2.984 1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.887 3.539 -0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.999 4.224 -1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.869 3.315 -2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.453 2.617 -1.779 1.00 0.00 H new ATOM 167 N TYR A 13 0.017 0.087 1.573 1.00 0.00 N ATOM 168 CA TYR A 13 0.938 -0.408 2.635 1.00 0.00 C ATOM 169 C TYR A 13 2.052 -1.253 2.014 1.00 0.00 C ATOM 170 O TYR A 13 3.125 -1.383 2.567 1.00 0.00 O ATOM 171 CB TYR A 13 0.152 -1.269 3.624 1.00 0.00 C ATOM 172 CG TYR A 13 -0.985 -0.465 4.208 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.913 0.934 4.243 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.111 -1.120 4.720 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.967 1.676 4.789 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.166 -0.377 5.265 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.094 1.020 5.299 1.00 0.00 C ATOM 178 OH TYR A 13 -4.133 1.752 5.837 1.00 0.00 O ATOM 0 H TYR A 13 -0.973 -0.089 1.742 1.00 0.00 H new ATOM 0 HA TYR A 13 1.378 0.446 3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.237 -2.154 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.810 -1.618 4.420 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.044 1.440 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.166 -2.198 4.695 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.911 2.754 4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.035 -0.883 5.659 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.837 1.144 6.144 1.00 0.00 H new ATOM 188 N PHE A 14 1.800 -1.841 0.880 1.00 0.00 N ATOM 189 CA PHE A 14 2.841 -2.691 0.238 1.00 0.00 C ATOM 190 C PHE A 14 4.063 -1.847 -0.128 1.00 0.00 C ATOM 191 O PHE A 14 5.180 -2.328 -0.132 1.00 0.00 O ATOM 192 CB PHE A 14 2.255 -3.334 -1.018 1.00 0.00 C ATOM 193 CG PHE A 14 0.916 -3.944 -0.681 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.649 -4.370 0.629 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.062 -4.085 -1.673 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.591 -4.935 0.944 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.303 -4.652 -1.357 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.567 -5.075 -0.048 1.00 0.00 C ATOM 0 H PHE A 14 0.920 -1.771 0.370 1.00 0.00 H new ATOM 0 HA PHE A 14 3.155 -3.468 0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.141 -2.588 -1.804 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.931 -4.099 -1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.402 -4.261 1.395 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.141 -3.757 -2.682 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.795 -5.263 1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.057 -4.763 -2.123 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.525 -5.510 0.196 1.00 0.00 H new ATOM 208 N CYS A 15 3.869 -0.594 -0.432 1.00 0.00 N ATOM 209 CA CYS A 15 5.027 0.275 -0.795 1.00 0.00 C ATOM 210 C CYS A 15 5.731 0.787 0.472 1.00 0.00 C ATOM 211 O CYS A 15 6.405 1.797 0.444 1.00 0.00 O ATOM 212 CB CYS A 15 4.529 1.468 -1.611 1.00 0.00 C ATOM 213 SG CYS A 15 5.363 1.491 -3.217 1.00 0.00 S ATOM 0 H CYS A 15 2.959 -0.133 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 15 5.735 -0.310 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.450 1.402 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.725 2.396 -1.074 1.00 0.00 H new ATOM 0 HG CYS A 15 5.467 2.718 -3.634 1.00 0.00 H new ATOM 218 N HIS A 16 5.588 0.102 1.581 1.00 0.00 N ATOM 219 CA HIS A 16 6.259 0.556 2.835 1.00 0.00 C ATOM 220 C HIS A 16 5.477 1.718 3.455 1.00 0.00 C ATOM 221 O HIS A 16 6.052 2.670 3.942 1.00 0.00 O ATOM 222 CB HIS A 16 7.683 1.016 2.516 1.00 0.00 C ATOM 223 CG HIS A 16 8.552 0.841 3.731 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.795 1.445 3.843 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.371 0.136 4.894 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.310 1.094 5.036 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.482 0.296 5.717 1.00 0.00 N ATOM 0 H HIS A 16 5.036 -0.751 1.670 1.00 0.00 H new ATOM 0 HA HIS A 16 6.291 -0.273 3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 16 8.085 0.439 1.683 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.678 2.061 2.207 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.499 -0.454 5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.274 1.418 5.399 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.632 -0.109 6.641 1.00 0.00 H new ATOM 235 N LEU A 17 4.172 1.656 3.434 1.00 0.00 N ATOM 236 CA LEU A 17 3.365 2.757 4.007 1.00 0.00 C ATOM 237 C LEU A 17 2.722 2.306 5.322 1.00 0.00 C ATOM 238 O LEU A 17 1.515 2.241 5.442 1.00 0.00 O ATOM 239 CB LEU A 17 2.276 3.117 3.009 1.00 0.00 C ATOM 240 CG LEU A 17 2.899 3.726 1.747 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.998 4.719 2.132 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.502 2.613 0.887 1.00 0.00 C ATOM 0 H LEU A 17 3.634 0.884 3.041 1.00 0.00 H new ATOM 0 HA LEU A 17 4.001 3.619 4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.702 2.228 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.580 3.825 3.458 1.00 0.00 H new ATOM 0 HG LEU A 17 2.125 4.248 1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.435 5.146 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.571 5.516 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.772 4.203 2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.945 3.046 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.271 2.090 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.720 1.909 0.602 1.00 0.00 H new ATOM 254 N ASP A 18 3.521 2.008 6.308 1.00 0.00 N ATOM 255 CA ASP A 18 2.974 1.572 7.625 1.00 0.00 C ATOM 256 C ASP A 18 1.771 0.644 7.418 1.00 0.00 C ATOM 257 O ASP A 18 0.635 1.042 7.582 1.00 0.00 O ATOM 258 CB ASP A 18 2.537 2.804 8.417 1.00 0.00 C ATOM 259 CG ASP A 18 1.381 3.497 7.692 1.00 0.00 C ATOM 260 OD1 ASP A 18 1.647 4.205 6.735 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.249 3.307 8.106 1.00 0.00 O ATOM 0 H ASP A 18 4.539 2.048 6.258 1.00 0.00 H new ATOM 0 HA ASP A 18 3.745 1.031 8.173 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.228 2.513 9.421 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.374 3.493 8.529 1.00 0.00 H new ATOM 266 N ILE A 19 2.005 -0.593 7.063 1.00 0.00 N ATOM 267 CA ILE A 19 0.869 -1.531 6.854 1.00 0.00 C ATOM 268 C ILE A 19 0.108 -1.707 8.172 1.00 0.00 C ATOM 269 O ILE A 19 0.687 -2.019 9.194 1.00 0.00 O ATOM 270 CB ILE A 19 1.409 -2.889 6.370 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.858 -3.739 7.566 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.603 -2.664 5.442 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.274 -5.128 7.082 1.00 0.00 C ATOM 0 H ILE A 19 2.932 -0.991 6.910 1.00 0.00 H new ATOM 0 HA ILE A 19 0.191 -1.129 6.101 1.00 0.00 H new ATOM 0 HB ILE A 19 0.615 -3.411 5.835 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.692 -3.256 8.076 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.047 -3.823 8.290 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.984 -3.626 5.100 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.289 -2.072 4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.388 -2.133 5.981 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.592 -5.730 7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.428 -5.611 6.592 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.098 -5.035 6.375 1.00 0.00 H new ATOM 285 N ILE A 20 -1.181 -1.513 8.164 1.00 0.00 N ATOM 286 CA ILE A 20 -1.953 -1.683 9.429 1.00 0.00 C ATOM 287 C ILE A 20 -2.940 -2.840 9.280 1.00 0.00 C ATOM 288 O ILE A 20 -4.119 -2.641 9.064 1.00 0.00 O ATOM 289 CB ILE A 20 -2.712 -0.396 9.745 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.724 0.678 10.203 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.727 -0.659 10.861 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.814 0.110 11.295 1.00 0.00 C ATOM 0 H ILE A 20 -1.730 -1.247 7.346 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.263 -1.903 10.244 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.235 -0.056 8.851 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.125 1.019 9.358 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.265 1.546 10.582 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.268 0.261 11.085 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.432 -1.425 10.538 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.205 -1.000 11.755 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.111 0.878 11.619 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.419 -0.209 12.143 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.262 -0.744 10.901 1.00 0.00 H new ATOM 304 N TRP A 21 -2.465 -4.048 9.398 1.00 0.00 N ATOM 305 CA TRP A 21 -3.380 -5.220 9.266 1.00 0.00 C ATOM 306 C TRP A 21 -4.529 -5.087 10.267 1.00 0.00 C ATOM 307 O TRP A 21 -5.508 -4.440 9.933 1.00 0.00 O ATOM 308 CB TRP A 21 -2.636 -6.542 9.522 1.00 0.00 C ATOM 309 CG TRP A 21 -1.432 -6.350 10.402 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.324 -7.127 10.351 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.188 -5.369 11.459 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.582 -6.684 11.295 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.099 -5.604 12.002 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.943 -4.307 11.989 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.615 -4.818 13.032 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.426 -3.514 13.027 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.151 -3.769 13.547 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.411 -5.636 11.350 1.00 0.00 O ATOM 0 H TRP A 21 -1.487 -4.276 9.579 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.767 -5.234 8.247 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.315 -7.256 9.988 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.324 -6.973 8.570 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.173 -7.960 9.680 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.498 -7.105 11.450 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.927 -4.100 11.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.599 -5.019 13.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.016 -2.702 13.427 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.240 -3.155 14.345 1.00 0.00 H new