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 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 143:sc= -2.94! (180deg=-5.62!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -120:sc= -1.28 USER MOD Single : A 16 HIS : no HD1:sc= -0.463 X(o=-0.46,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.630 -2.310 -6.125 1.00 0.00 N ATOM 25 CA CYS A 3 0.173 -2.189 -5.840 1.00 0.00 C ATOM 26 C CYS A 3 -0.544 -1.701 -7.103 1.00 0.00 C ATOM 27 O CYS A 3 0.067 -1.157 -8.002 1.00 0.00 O ATOM 28 CB CYS A 3 -0.039 -1.188 -4.694 1.00 0.00 C ATOM 29 SG CYS A 3 -1.774 -0.674 -4.625 1.00 0.00 S ATOM 0 HA CYS A 3 -0.232 -3.157 -5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.251 -1.642 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.600 -0.317 -4.839 1.00 0.00 H new ATOM 34 N SER A 4 -1.835 -1.881 -7.179 1.00 0.00 N ATOM 35 CA SER A 4 -2.580 -1.418 -8.381 1.00 0.00 C ATOM 36 C SER A 4 -2.358 0.083 -8.556 1.00 0.00 C ATOM 37 O SER A 4 -1.885 0.540 -9.577 1.00 0.00 O ATOM 38 CB SER A 4 -4.073 -1.697 -8.199 1.00 0.00 C ATOM 39 OG SER A 4 -4.818 -0.853 -9.067 1.00 0.00 O ATOM 0 H SER A 4 -2.404 -2.328 -6.460 1.00 0.00 H new ATOM 0 HA SER A 4 -2.222 -1.949 -9.263 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.288 -2.743 -8.417 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.364 -1.521 -7.163 1.00 0.00 H new ATOM 0 HG SER A 4 -5.775 -1.030 -8.954 1.00 0.00 H new ATOM 45 N SER A 5 -2.689 0.850 -7.558 1.00 0.00 N ATOM 46 CA SER A 5 -2.491 2.321 -7.646 1.00 0.00 C ATOM 47 C SER A 5 -1.874 2.816 -6.327 1.00 0.00 C ATOM 48 O SER A 5 -2.443 2.646 -5.266 1.00 0.00 O ATOM 49 CB SER A 5 -3.841 3.004 -7.890 1.00 0.00 C ATOM 50 OG SER A 5 -4.090 3.956 -6.863 1.00 0.00 O ATOM 0 H SER A 5 -3.090 0.520 -6.680 1.00 0.00 H new ATOM 0 HA SER A 5 -1.823 2.563 -8.472 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.840 3.496 -8.863 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.637 2.260 -7.910 1.00 0.00 H new ATOM 0 HG SER A 5 -4.953 4.392 -7.023 1.00 0.00 H new ATOM 56 N LEU A 6 -0.705 3.400 -6.379 1.00 0.00 N ATOM 57 CA LEU A 6 -0.039 3.875 -5.125 1.00 0.00 C ATOM 58 C LEU A 6 -0.944 4.840 -4.335 1.00 0.00 C ATOM 59 O LEU A 6 -0.687 5.124 -3.182 1.00 0.00 O ATOM 60 CB LEU A 6 1.273 4.584 -5.475 1.00 0.00 C ATOM 61 CG LEU A 6 2.425 3.583 -5.371 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.317 2.550 -6.496 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.759 4.325 -5.487 1.00 0.00 C ATOM 0 H LEU A 6 -0.180 3.570 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 6 0.159 3.004 -4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.221 4.995 -6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.440 5.422 -4.798 1.00 0.00 H new ATOM 0 HG LEU A 6 2.373 3.074 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.140 1.839 -6.418 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.369 2.018 -6.412 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.365 3.056 -7.460 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.580 3.612 -5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.808 4.836 -6.448 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.840 5.056 -4.683 1.00 0.00 H new ATOM 75 N MET A 7 -1.987 5.361 -4.931 1.00 0.00 N ATOM 76 CA MET A 7 -2.869 6.311 -4.189 1.00 0.00 C ATOM 77 C MET A 7 -3.944 5.550 -3.399 1.00 0.00 C ATOM 78 O MET A 7 -4.696 6.135 -2.645 1.00 0.00 O ATOM 79 CB MET A 7 -3.542 7.264 -5.183 1.00 0.00 C ATOM 80 CG MET A 7 -4.645 8.053 -4.474 1.00 0.00 C ATOM 81 SD MET A 7 -4.682 9.746 -5.116 1.00 0.00 S ATOM 82 CE MET A 7 -5.903 9.467 -6.422 1.00 0.00 C ATOM 0 H MET A 7 -2.264 5.171 -5.894 1.00 0.00 H new ATOM 0 HA MET A 7 -2.258 6.878 -3.487 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.804 7.948 -5.602 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.963 6.700 -6.015 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.610 7.572 -4.631 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.466 8.064 -3.399 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.082 10.399 -6.958 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.528 8.715 -7.116 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.836 9.118 -5.979 1.00 0.00 H new ATOM 92 N ASP A 8 -4.029 4.255 -3.559 1.00 0.00 N ATOM 93 CA ASP A 8 -5.062 3.479 -2.808 1.00 0.00 C ATOM 94 C ASP A 8 -4.853 3.669 -1.304 1.00 0.00 C ATOM 95 O ASP A 8 -4.347 4.679 -0.858 1.00 0.00 O ATOM 96 CB ASP A 8 -4.948 1.988 -3.148 1.00 0.00 C ATOM 97 CG ASP A 8 -6.331 1.340 -3.068 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.208 1.933 -2.460 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.492 0.262 -3.616 1.00 0.00 O ATOM 0 H ASP A 8 -3.431 3.703 -4.174 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.051 3.839 -3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.533 1.863 -4.148 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.264 1.497 -2.456 1.00 0.00 H new ATOM 104 N LYS A 9 -5.240 2.700 -0.521 1.00 0.00 N ATOM 105 CA LYS A 9 -5.067 2.817 0.959 1.00 0.00 C ATOM 106 C LYS A 9 -4.404 1.537 1.506 1.00 0.00 C ATOM 107 O LYS A 9 -3.227 1.527 1.804 1.00 0.00 O ATOM 108 CB LYS A 9 -6.436 3.041 1.625 1.00 0.00 C ATOM 109 CG LYS A 9 -7.213 4.139 0.874 1.00 0.00 C ATOM 110 CD LYS A 9 -6.562 5.510 1.101 1.00 0.00 C ATOM 111 CE LYS A 9 -6.179 5.669 2.575 1.00 0.00 C ATOM 112 NZ LYS A 9 -4.758 5.264 2.767 1.00 0.00 N ATOM 0 H LYS A 9 -5.669 1.831 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.425 3.668 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.007 2.113 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.300 3.328 2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.235 3.913 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.247 4.160 1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.676 5.610 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.251 6.302 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.319 6.704 2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.830 5.057 3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.312 5.886 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.720 4.280 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.249 5.343 1.863 1.00 0.00 H new ATOM 126 N GLU A 10 -5.136 0.458 1.639 1.00 0.00 N ATOM 127 CA GLU A 10 -4.527 -0.797 2.158 1.00 0.00 C ATOM 128 C GLU A 10 -3.588 -1.375 1.093 1.00 0.00 C ATOM 129 O GLU A 10 -2.589 -1.995 1.401 1.00 0.00 O ATOM 130 CB GLU A 10 -5.645 -1.797 2.480 1.00 0.00 C ATOM 131 CG GLU A 10 -5.099 -3.227 2.458 1.00 0.00 C ATOM 132 CD GLU A 10 -5.623 -3.995 3.673 1.00 0.00 C ATOM 133 OE1 GLU A 10 -5.662 -3.414 4.745 1.00 0.00 O ATOM 134 OE2 GLU A 10 -5.978 -5.151 3.510 1.00 0.00 O ATOM 0 H GLU A 10 -6.128 0.396 1.410 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.956 -0.595 3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.068 -1.577 3.460 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.452 -1.697 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.403 -3.729 1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.009 -3.211 2.467 1.00 0.00 H new ATOM 141 N CYS A 11 -3.892 -1.162 -0.156 1.00 0.00 N ATOM 142 CA CYS A 11 -3.014 -1.680 -1.242 1.00 0.00 C ATOM 143 C CYS A 11 -1.769 -0.798 -1.312 1.00 0.00 C ATOM 144 O CYS A 11 -0.792 -1.123 -1.957 1.00 0.00 O ATOM 145 CB CYS A 11 -3.770 -1.623 -2.571 1.00 0.00 C ATOM 146 SG CYS A 11 -2.731 -2.292 -3.890 1.00 0.00 S ATOM 0 H CYS A 11 -4.715 -0.649 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.726 -2.712 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.696 -2.194 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.047 -0.594 -2.799 1.00 0.00 H new ATOM 151 N VAL A 12 -1.812 0.321 -0.647 1.00 0.00 N ATOM 152 CA VAL A 12 -0.660 1.256 -0.648 1.00 0.00 C ATOM 153 C VAL A 12 0.405 0.780 0.349 1.00 0.00 C ATOM 154 O VAL A 12 1.584 0.989 0.153 1.00 0.00 O ATOM 155 CB VAL A 12 -1.180 2.636 -0.249 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.027 3.526 0.177 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.899 3.267 -1.442 1.00 0.00 C ATOM 0 H VAL A 12 -2.611 0.630 -0.094 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.202 1.296 -1.636 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.872 2.531 0.587 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.410 4.507 0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.484 3.077 1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.674 3.634 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.272 4.252 -1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.203 3.365 -2.275 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.735 2.634 -1.740 1.00 0.00 H new ATOM 167 N TYR A 13 0.001 0.145 1.416 1.00 0.00 N ATOM 168 CA TYR A 13 0.994 -0.335 2.418 1.00 0.00 C ATOM 169 C TYR A 13 2.100 -1.126 1.721 1.00 0.00 C ATOM 170 O TYR A 13 3.203 -1.242 2.222 1.00 0.00 O ATOM 171 CB TYR A 13 0.292 -1.243 3.428 1.00 0.00 C ATOM 172 CG TYR A 13 -0.870 -0.508 4.053 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.885 0.892 4.082 1.00 0.00 C ATOM 174 CD2 TYR A 13 -1.934 -1.231 4.608 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.963 1.569 4.664 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.012 -0.553 5.190 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.027 0.846 5.219 1.00 0.00 C ATOM 178 OH TYR A 13 -4.089 1.513 5.793 1.00 0.00 O ATOM 0 H TYR A 13 -0.973 -0.062 1.637 1.00 0.00 H new ATOM 0 HA TYR A 13 1.431 0.524 2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.061 -2.148 2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.995 -1.555 4.200 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.064 1.450 3.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.923 -2.311 4.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.975 2.649 4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.833 -1.110 5.617 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.741 0.863 6.129 1.00 0.00 H new ATOM 188 N PHE A 14 1.814 -1.686 0.582 1.00 0.00 N ATOM 189 CA PHE A 14 2.847 -2.484 -0.134 1.00 0.00 C ATOM 190 C PHE A 14 4.025 -1.590 -0.531 1.00 0.00 C ATOM 191 O PHE A 14 5.154 -2.035 -0.600 1.00 0.00 O ATOM 192 CB PHE A 14 2.221 -3.108 -1.380 1.00 0.00 C ATOM 193 CG PHE A 14 0.931 -3.788 -0.987 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.793 -4.334 0.296 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.127 -3.870 -1.899 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.401 -4.963 0.666 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.322 -4.499 -1.528 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.458 -5.044 -0.246 1.00 0.00 C ATOM 0 H PHE A 14 0.909 -1.626 0.114 1.00 0.00 H new ATOM 0 HA PHE A 14 3.217 -3.271 0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.030 -2.341 -2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.907 -3.828 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.609 -4.269 1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.022 -3.449 -2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.506 -5.385 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.139 -4.564 -2.231 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.381 -5.528 0.039 1.00 0.00 H new ATOM 208 N CYS A 15 3.780 -0.335 -0.787 1.00 0.00 N ATOM 209 CA CYS A 15 4.894 0.579 -1.173 1.00 0.00 C ATOM 210 C CYS A 15 5.621 1.091 0.081 1.00 0.00 C ATOM 211 O CYS A 15 6.269 2.118 0.048 1.00 0.00 O ATOM 212 CB CYS A 15 4.331 1.768 -1.955 1.00 0.00 C ATOM 213 SG CYS A 15 5.195 1.912 -3.538 1.00 0.00 S ATOM 0 H CYS A 15 2.857 0.098 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 15 5.602 0.031 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.262 1.634 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.450 2.685 -1.379 1.00 0.00 H new ATOM 0 HG CYS A 15 5.777 3.072 -3.611 1.00 0.00 H new ATOM 218 N HIS A 16 5.527 0.384 1.181 1.00 0.00 N ATOM 219 CA HIS A 16 6.221 0.830 2.426 1.00 0.00 C ATOM 220 C HIS A 16 5.421 1.950 3.100 1.00 0.00 C ATOM 221 O HIS A 16 5.979 2.918 3.577 1.00 0.00 O ATOM 222 CB HIS A 16 7.618 1.347 2.075 1.00 0.00 C ATOM 223 CG HIS A 16 8.601 0.883 3.114 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.824 1.506 3.306 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.556 -0.143 4.026 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.459 0.857 4.299 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.730 -0.157 4.773 1.00 0.00 N ATOM 0 H HIS A 16 4.998 -0.484 1.269 1.00 0.00 H new ATOM 0 HA HIS A 16 6.302 -0.015 3.110 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.915 0.984 1.091 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.612 2.436 2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.734 -0.834 4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.439 1.123 4.668 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.980 -0.803 5.522 1.00 0.00 H new ATOM 235 N LEU A 17 4.119 1.838 3.137 1.00 0.00 N ATOM 236 CA LEU A 17 3.300 2.897 3.766 1.00 0.00 C ATOM 237 C LEU A 17 2.718 2.399 5.092 1.00 0.00 C ATOM 238 O LEU A 17 1.519 2.294 5.254 1.00 0.00 O ATOM 239 CB LEU A 17 2.166 3.246 2.813 1.00 0.00 C ATOM 240 CG LEU A 17 2.729 3.901 1.545 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.821 4.908 1.913 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.318 2.822 0.636 1.00 0.00 C ATOM 0 H LEU A 17 3.592 1.052 2.755 1.00 0.00 H new ATOM 0 HA LEU A 17 3.917 3.773 3.966 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.610 2.346 2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.465 3.923 3.301 1.00 0.00 H new ATOM 0 HG LEU A 17 1.925 4.423 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.214 5.367 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.401 5.680 2.558 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.627 4.395 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.719 3.285 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.117 2.300 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.538 2.111 0.363 1.00 0.00 H new ATOM 254 N ASP A 18 3.561 2.104 6.043 1.00 0.00 N ATOM 255 CA ASP A 18 3.072 1.624 7.368 1.00 0.00 C ATOM 256 C ASP A 18 1.905 0.648 7.176 1.00 0.00 C ATOM 257 O ASP A 18 0.757 1.003 7.354 1.00 0.00 O ATOM 258 CB ASP A 18 2.600 2.823 8.192 1.00 0.00 C ATOM 259 CG ASP A 18 1.831 2.333 9.420 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.475 1.966 10.390 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.612 2.330 9.371 1.00 0.00 O ATOM 0 H ASP A 18 4.575 2.175 5.959 1.00 0.00 H new ATOM 0 HA ASP A 18 3.882 1.111 7.887 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.456 3.423 8.502 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.963 3.466 7.585 1.00 0.00 H new ATOM 266 N ILE A 19 2.183 -0.579 6.821 1.00 0.00 N ATOM 267 CA ILE A 19 1.082 -1.560 6.630 1.00 0.00 C ATOM 268 C ILE A 19 0.366 -1.786 7.965 1.00 0.00 C ATOM 269 O ILE A 19 0.985 -2.085 8.967 1.00 0.00 O ATOM 270 CB ILE A 19 1.664 -2.887 6.110 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.179 -3.738 7.278 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.825 -2.597 5.157 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.623 -5.105 6.763 1.00 0.00 C ATOM 0 H ILE A 19 3.122 -0.940 6.656 1.00 0.00 H new ATOM 0 HA ILE A 19 0.367 -1.176 5.903 1.00 0.00 H new ATOM 0 HB ILE A 19 0.878 -3.432 5.588 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.013 -3.235 7.767 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.396 -3.858 8.026 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.237 -3.537 4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.466 -2.004 4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.601 -2.043 5.686 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.988 -5.706 7.596 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.778 -5.609 6.294 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.420 -4.977 6.031 1.00 0.00 H new ATOM 285 N ILE A 20 -0.931 -1.649 7.995 1.00 0.00 N ATOM 286 CA ILE A 20 -1.659 -1.866 9.278 1.00 0.00 C ATOM 287 C ILE A 20 -2.606 -3.057 9.138 1.00 0.00 C ATOM 288 O ILE A 20 -3.797 -2.900 8.957 1.00 0.00 O ATOM 289 CB ILE A 20 -2.456 -0.614 9.636 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.496 0.491 10.077 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.424 -0.931 10.779 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.530 -0.054 11.130 1.00 0.00 C ATOM 0 H ILE A 20 -1.514 -1.399 7.196 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.938 -2.071 10.069 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.020 -0.283 8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.939 0.866 9.218 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.057 1.332 10.485 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.992 -0.036 11.033 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.109 -1.719 10.467 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.861 -1.263 11.651 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.152 0.737 11.442 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.094 -0.407 11.993 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.041 -0.880 10.707 1.00 0.00 H new ATOM 304 N TRP A 21 -2.083 -4.248 9.225 1.00 0.00 N ATOM 305 CA TRP A 21 -2.958 -5.451 9.100 1.00 0.00 C ATOM 306 C TRP A 21 -4.085 -5.374 10.131 1.00 0.00 C ATOM 307 O TRP A 21 -5.089 -4.745 9.836 1.00 0.00 O ATOM 308 CB TRP A 21 -2.160 -6.748 9.319 1.00 0.00 C ATOM 309 CG TRP A 21 -0.940 -6.521 10.168 1.00 0.00 C ATOM 310 CD1 TRP A 21 0.196 -7.253 10.073 1.00 0.00 C ATOM 311 CD2 TRP A 21 -0.704 -5.547 11.232 1.00 0.00 C ATOM 312 NE1 TRP A 21 1.111 -6.788 10.997 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.606 -5.738 11.735 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.483 -4.523 11.799 1.00 0.00 C ATOM 315 CZ2 TRP A 21 1.120 -4.947 12.763 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -0.970 -3.725 12.835 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.329 -3.936 13.314 1.00 0.00 C ATOM 318 OXT TRP A 21 -3.927 -5.945 11.197 1.00 0.00 O ATOM 0 H TRP A 21 -1.093 -4.442 9.376 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.370 -5.466 8.091 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.800 -7.491 9.795 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.860 -7.156 8.354 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.360 -8.069 9.385 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.047 -7.174 11.119 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.485 -4.348 11.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.122 -5.115 13.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.581 -2.945 13.264 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.719 -3.317 14.109 1.00 0.00 H new