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= -0.0288 USER MOD Single : A 7 MET CE :methyl -147:sc= -0.483 (180deg=-2.15!) 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 140:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.766 -2.134 -6.266 1.00 0.00 N ATOM 25 CA CYS A 3 0.300 -2.069 -6.002 1.00 0.00 C ATOM 26 C CYS A 3 -0.407 -1.534 -7.255 1.00 0.00 C ATOM 27 O CYS A 3 0.208 -0.935 -8.115 1.00 0.00 O ATOM 28 CB CYS A 3 0.039 -1.136 -4.808 1.00 0.00 C ATOM 29 SG CYS A 3 -1.701 -0.632 -4.769 1.00 0.00 S ATOM 0 HA CYS A 3 -0.084 -3.061 -5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.298 -1.643 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.678 -0.256 -4.880 1.00 0.00 H new ATOM 34 N SER A 4 -1.692 -1.740 -7.364 1.00 0.00 N ATOM 35 CA SER A 4 -2.426 -1.237 -8.558 1.00 0.00 C ATOM 36 C SER A 4 -2.246 0.276 -8.658 1.00 0.00 C ATOM 37 O SER A 4 -1.772 0.793 -9.649 1.00 0.00 O ATOM 38 CB SER A 4 -3.913 -1.568 -8.420 1.00 0.00 C ATOM 39 OG SER A 4 -4.667 -0.697 -9.253 1.00 0.00 O ATOM 0 H SER A 4 -2.263 -2.234 -6.679 1.00 0.00 H new ATOM 0 HA SER A 4 -2.033 -1.712 -9.457 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.094 -2.606 -8.701 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.227 -1.459 -7.382 1.00 0.00 H new ATOM 0 HG SER A 4 -5.620 -0.907 -9.168 1.00 0.00 H new ATOM 45 N SER A 5 -2.614 0.985 -7.631 1.00 0.00 N ATOM 46 CA SER A 5 -2.459 2.465 -7.650 1.00 0.00 C ATOM 47 C SER A 5 -1.843 2.916 -6.315 1.00 0.00 C ATOM 48 O SER A 5 -2.399 2.684 -5.259 1.00 0.00 O ATOM 49 CB SER A 5 -3.832 3.118 -7.852 1.00 0.00 C ATOM 50 OG SER A 5 -4.113 3.987 -6.760 1.00 0.00 O ATOM 0 H SER A 5 -3.017 0.603 -6.776 1.00 0.00 H new ATOM 0 HA SER A 5 -1.805 2.766 -8.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.846 3.677 -8.788 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.603 2.351 -7.927 1.00 0.00 H new ATOM 0 HG SER A 5 -4.990 4.404 -6.891 1.00 0.00 H new ATOM 56 N LEU A 6 -0.689 3.530 -6.349 1.00 0.00 N ATOM 57 CA LEU A 6 -0.024 3.964 -5.078 1.00 0.00 C ATOM 58 C LEU A 6 -0.931 4.896 -4.252 1.00 0.00 C ATOM 59 O LEU A 6 -0.668 5.145 -3.093 1.00 0.00 O ATOM 60 CB LEU A 6 1.284 4.695 -5.405 1.00 0.00 C ATOM 61 CG LEU A 6 2.444 3.698 -5.349 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.353 2.732 -6.531 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.772 4.457 -5.410 1.00 0.00 C ATOM 0 H LEU A 6 -0.175 3.751 -7.202 1.00 0.00 H new ATOM 0 HA LEU A 6 0.178 3.071 -4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.224 5.147 -6.395 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.450 5.505 -4.694 1.00 0.00 H new ATOM 0 HG LEU A 6 2.389 3.133 -4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.181 2.024 -6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.409 2.189 -6.486 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.405 3.293 -7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.599 3.748 -5.370 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.825 5.024 -6.340 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.840 5.141 -4.564 1.00 0.00 H new ATOM 75 N MET A 7 -1.980 5.431 -4.825 1.00 0.00 N ATOM 76 CA MET A 7 -2.860 6.353 -4.047 1.00 0.00 C ATOM 77 C MET A 7 -3.922 5.564 -3.267 1.00 0.00 C ATOM 78 O MET A 7 -4.674 6.126 -2.496 1.00 0.00 O ATOM 79 CB MET A 7 -3.548 7.328 -5.011 1.00 0.00 C ATOM 80 CG MET A 7 -4.396 8.329 -4.221 1.00 0.00 C ATOM 81 SD MET A 7 -5.116 9.539 -5.358 1.00 0.00 S ATOM 82 CE MET A 7 -3.559 10.190 -6.011 1.00 0.00 C ATOM 0 H MET A 7 -2.263 5.270 -5.792 1.00 0.00 H new ATOM 0 HA MET A 7 -2.248 6.904 -3.333 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.801 7.858 -5.602 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.177 6.778 -5.711 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.186 7.807 -3.681 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.781 8.835 -3.476 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.676 11.248 -6.244 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.772 10.067 -5.266 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.289 9.647 -6.917 1.00 0.00 H new ATOM 92 N ASP A 8 -3.997 4.272 -3.452 1.00 0.00 N ATOM 93 CA ASP A 8 -5.017 3.475 -2.707 1.00 0.00 C ATOM 94 C ASP A 8 -4.739 3.567 -1.205 1.00 0.00 C ATOM 95 O ASP A 8 -4.000 4.417 -0.750 1.00 0.00 O ATOM 96 CB ASP A 8 -4.952 2.007 -3.143 1.00 0.00 C ATOM 97 CG ASP A 8 -6.343 1.380 -3.026 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.175 1.953 -2.343 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.551 0.335 -3.623 1.00 0.00 O ATOM 0 H ASP A 8 -3.400 3.737 -4.083 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.008 3.873 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.595 1.937 -4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.242 1.462 -2.521 1.00 0.00 H new ATOM 104 N LYS A 9 -5.329 2.697 -0.430 1.00 0.00 N ATOM 105 CA LYS A 9 -5.101 2.731 1.046 1.00 0.00 C ATOM 106 C LYS A 9 -4.416 1.429 1.501 1.00 0.00 C ATOM 107 O LYS A 9 -3.242 1.421 1.807 1.00 0.00 O ATOM 108 CB LYS A 9 -6.444 2.903 1.773 1.00 0.00 C ATOM 109 CG LYS A 9 -7.214 4.098 1.187 1.00 0.00 C ATOM 110 CD LYS A 9 -6.551 5.405 1.630 1.00 0.00 C ATOM 111 CE LYS A 9 -5.655 5.934 0.508 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.867 7.401 0.355 1.00 0.00 N ATOM 0 H LYS A 9 -5.959 1.964 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.453 3.573 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.038 1.994 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.272 3.058 2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.228 4.036 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.251 4.074 1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.312 6.144 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.961 5.238 2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.609 5.728 0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.884 5.423 -0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.259 7.762 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.863 7.585 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.627 7.881 1.246 1.00 0.00 H new ATOM 126 N GLU A 10 -5.129 0.332 1.560 1.00 0.00 N ATOM 127 CA GLU A 10 -4.497 -0.941 2.003 1.00 0.00 C ATOM 128 C GLU A 10 -3.557 -1.460 0.924 1.00 0.00 C ATOM 129 O GLU A 10 -2.537 -2.056 1.210 1.00 0.00 O ATOM 130 CB GLU A 10 -5.583 -1.983 2.260 1.00 0.00 C ATOM 131 CG GLU A 10 -5.927 -1.979 3.741 1.00 0.00 C ATOM 132 CD GLU A 10 -7.013 -3.019 4.020 1.00 0.00 C ATOM 133 OE1 GLU A 10 -6.998 -4.052 3.372 1.00 0.00 O ATOM 134 OE2 GLU A 10 -7.842 -2.764 4.879 1.00 0.00 O ATOM 0 H GLU A 10 -6.118 0.266 1.321 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.932 -0.758 2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.469 -1.758 1.666 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.237 -2.971 1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.038 -2.200 4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.271 -0.990 4.042 1.00 0.00 H new ATOM 141 N CYS A 11 -3.879 -1.233 -0.315 1.00 0.00 N ATOM 142 CA CYS A 11 -2.989 -1.710 -1.399 1.00 0.00 C ATOM 143 C CYS A 11 -1.737 -0.838 -1.406 1.00 0.00 C ATOM 144 O CYS A 11 -0.759 -1.127 -2.066 1.00 0.00 O ATOM 145 CB CYS A 11 -3.715 -1.599 -2.741 1.00 0.00 C ATOM 146 SG CYS A 11 -2.663 -2.256 -4.056 1.00 0.00 S ATOM 0 H CYS A 11 -4.717 -0.739 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.714 -2.752 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.655 -2.150 -2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.964 -0.558 -2.946 1.00 0.00 H new ATOM 151 N VAL A 12 -1.774 0.234 -0.667 1.00 0.00 N ATOM 152 CA VAL A 12 -0.613 1.155 -0.603 1.00 0.00 C ATOM 153 C VAL A 12 0.416 0.633 0.413 1.00 0.00 C ATOM 154 O VAL A 12 1.607 0.783 0.229 1.00 0.00 O ATOM 155 CB VAL A 12 -1.130 2.534 -0.183 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.001 3.370 0.393 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.715 3.240 -1.404 1.00 0.00 C ATOM 0 H VAL A 12 -2.573 0.513 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.122 1.220 -1.574 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.898 2.411 0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.382 4.347 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.418 2.866 1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.779 3.497 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.085 4.223 -1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.942 3.354 -2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.536 2.648 -1.808 1.00 0.00 H new ATOM 167 N TYR A 13 -0.028 0.028 1.481 1.00 0.00 N ATOM 168 CA TYR A 13 0.928 -0.490 2.501 1.00 0.00 C ATOM 169 C TYR A 13 2.014 -1.331 1.831 1.00 0.00 C ATOM 170 O TYR A 13 3.107 -1.474 2.344 1.00 0.00 O ATOM 171 CB TYR A 13 0.170 -1.361 3.503 1.00 0.00 C ATOM 172 CG TYR A 13 -0.966 -0.571 4.101 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.873 0.823 4.208 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.117 -1.230 4.550 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.928 1.555 4.763 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.173 -0.497 5.105 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.079 0.895 5.213 1.00 0.00 C ATOM 178 OH TYR A 13 -4.119 1.617 5.760 1.00 0.00 O ATOM 0 H TYR A 13 -1.013 -0.130 1.692 1.00 0.00 H new ATOM 0 HA TYR A 13 1.394 0.353 3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.215 -2.252 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.845 -1.700 4.289 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.014 1.333 3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.190 -2.304 4.468 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.855 2.629 4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.061 -1.006 5.450 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.840 1.006 6.020 1.00 0.00 H new ATOM 188 N PHE A 14 1.720 -1.904 0.699 1.00 0.00 N ATOM 189 CA PHE A 14 2.732 -2.752 0.011 1.00 0.00 C ATOM 190 C PHE A 14 3.942 -1.909 -0.402 1.00 0.00 C ATOM 191 O PHE A 14 5.053 -2.396 -0.464 1.00 0.00 O ATOM 192 CB PHE A 14 2.093 -3.387 -1.223 1.00 0.00 C ATOM 193 CG PHE A 14 0.777 -4.010 -0.826 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.589 -4.474 0.483 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.256 -4.127 -1.763 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.630 -5.051 0.855 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.476 -4.706 -1.390 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.662 -5.167 -0.081 1.00 0.00 C ATOM 0 H PHE A 14 0.823 -1.822 0.220 1.00 0.00 H new ATOM 0 HA PHE A 14 3.073 -3.532 0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.936 -2.634 -1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.756 -4.143 -1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.387 -4.386 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.113 -3.771 -2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.774 -5.407 1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.274 -4.797 -2.113 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.603 -5.612 0.206 1.00 0.00 H new ATOM 208 N CYS A 15 3.742 -0.651 -0.683 1.00 0.00 N ATOM 209 CA CYS A 15 4.889 0.212 -1.090 1.00 0.00 C ATOM 210 C CYS A 15 5.641 0.720 0.150 1.00 0.00 C ATOM 211 O CYS A 15 6.324 1.722 0.096 1.00 0.00 O ATOM 212 CB CYS A 15 4.368 1.406 -1.891 1.00 0.00 C ATOM 213 SG CYS A 15 5.107 1.397 -3.543 1.00 0.00 S ATOM 0 H CYS A 15 2.836 -0.183 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 15 5.573 -0.376 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.282 1.360 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.612 2.336 -1.377 1.00 0.00 H new ATOM 0 HG CYS A 15 4.210 1.733 -4.422 1.00 0.00 H new ATOM 218 N HIS A 16 5.530 0.038 1.265 1.00 0.00 N ATOM 219 CA HIS A 16 6.250 0.486 2.494 1.00 0.00 C ATOM 220 C HIS A 16 5.504 1.660 3.138 1.00 0.00 C ATOM 221 O HIS A 16 6.108 2.612 3.590 1.00 0.00 O ATOM 222 CB HIS A 16 7.667 0.928 2.123 1.00 0.00 C ATOM 223 CG HIS A 16 8.624 0.494 3.199 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.610 1.335 3.694 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.761 -0.687 3.884 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.289 0.654 4.634 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.813 -0.584 4.790 1.00 0.00 N ATOM 0 H HIS A 16 4.972 -0.809 1.375 1.00 0.00 H new ATOM 0 HA HIS A 16 6.297 -0.342 3.202 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.957 0.493 1.166 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.703 2.011 2.005 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.146 -1.563 3.742 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.118 1.059 5.195 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.148 -1.300 5.434 1.00 0.00 H new ATOM 235 N LEU A 17 4.198 1.611 3.176 1.00 0.00 N ATOM 236 CA LEU A 17 3.429 2.724 3.776 1.00 0.00 C ATOM 237 C LEU A 17 2.833 2.288 5.119 1.00 0.00 C ATOM 238 O LEU A 17 1.632 2.245 5.287 1.00 0.00 O ATOM 239 CB LEU A 17 2.302 3.090 2.823 1.00 0.00 C ATOM 240 CG LEU A 17 2.874 3.678 1.527 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.006 4.655 1.851 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.417 2.549 0.648 1.00 0.00 C ATOM 0 H LEU A 17 3.635 0.842 2.814 1.00 0.00 H new ATOM 0 HA LEU A 17 4.084 3.579 3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.705 2.206 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.636 3.812 3.296 1.00 0.00 H new ATOM 0 HG LEU A 17 2.082 4.208 0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.406 5.068 0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.622 5.464 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.797 4.130 2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.823 2.968 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.204 2.018 1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.611 1.856 0.407 1.00 0.00 H new ATOM 254 N ASP A 18 3.666 1.977 6.073 1.00 0.00 N ATOM 255 CA ASP A 18 3.159 1.553 7.411 1.00 0.00 C ATOM 256 C ASP A 18 1.941 0.637 7.246 1.00 0.00 C ATOM 257 O ASP A 18 0.816 1.049 7.446 1.00 0.00 O ATOM 258 CB ASP A 18 2.757 2.794 8.212 1.00 0.00 C ATOM 259 CG ASP A 18 1.966 2.371 9.453 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.054 1.211 9.820 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.287 3.214 10.013 1.00 0.00 O ATOM 0 H ASP A 18 4.682 1.998 5.984 1.00 0.00 H new ATOM 0 HA ASP A 18 3.944 1.009 7.937 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.646 3.352 8.508 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.154 3.459 7.593 1.00 0.00 H new ATOM 266 N ILE A 19 2.150 -0.600 6.883 1.00 0.00 N ATOM 267 CA ILE A 19 0.997 -1.527 6.711 1.00 0.00 C ATOM 268 C ILE A 19 0.264 -1.678 8.048 1.00 0.00 C ATOM 269 O ILE A 19 0.863 -1.987 9.060 1.00 0.00 O ATOM 270 CB ILE A 19 1.506 -2.897 6.230 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.969 -3.741 7.424 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.682 -2.701 5.273 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.355 -5.140 6.947 1.00 0.00 C ATOM 0 H ILE A 19 3.067 -1.007 6.699 1.00 0.00 H new ATOM 0 HA ILE A 19 0.308 -1.124 5.968 1.00 0.00 H new ATOM 0 HB ILE A 19 0.692 -3.412 5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.820 -3.264 7.910 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.173 -3.806 8.166 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.041 -3.673 4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.358 -2.114 4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.487 -2.177 5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.683 -5.737 7.798 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.492 -5.616 6.481 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.165 -5.066 6.221 1.00 0.00 H new ATOM 285 N ILE A 20 -1.022 -1.465 8.069 1.00 0.00 N ATOM 286 CA ILE A 20 -1.766 -1.610 9.352 1.00 0.00 C ATOM 287 C ILE A 20 -2.773 -2.754 9.239 1.00 0.00 C ATOM 288 O ILE A 20 -3.954 -2.541 9.048 1.00 0.00 O ATOM 289 CB ILE A 20 -2.500 -0.308 9.671 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.487 0.756 10.093 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.491 -0.545 10.813 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.559 0.188 11.169 1.00 0.00 C ATOM 0 H ILE A 20 -1.586 -1.199 7.262 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.060 -1.831 10.153 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.039 0.030 8.786 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.904 1.079 9.230 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.006 1.635 10.474 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.014 0.384 11.040 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.214 -1.305 10.516 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.952 -0.883 11.698 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.162 0.950 11.467 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.148 -0.113 12.035 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.029 -0.678 10.772 1.00 0.00 H new ATOM 304 N TRP A 21 -2.312 -3.968 9.358 1.00 0.00 N ATOM 305 CA TRP A 21 -3.246 -5.128 9.261 1.00 0.00 C ATOM 306 C TRP A 21 -4.371 -4.967 10.287 1.00 0.00 C ATOM 307 O TRP A 21 -5.285 -4.206 10.021 1.00 0.00 O ATOM 308 CB TRP A 21 -2.516 -6.457 9.515 1.00 0.00 C ATOM 309 CG TRP A 21 -1.289 -6.273 10.365 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.194 -7.066 10.297 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.006 -5.283 11.405 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.740 -6.626 11.215 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.289 -5.531 11.920 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.733 -4.205 11.940 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.840 -4.741 12.929 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.182 -3.408 12.956 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.102 -3.676 13.450 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.297 -5.609 11.322 1.00 0.00 O ATOM 0 H TRP A 21 -1.334 -4.208 9.518 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.656 -5.148 8.251 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.195 -7.155 10.005 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.233 -6.903 8.562 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.070 -7.908 9.632 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.653 -7.059 11.354 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.723 -3.988 11.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.830 -4.951 13.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.751 -2.583 13.359 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.520 -3.060 14.232 1.00 0.00 H new