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= -0.2 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= 0.0324 (180deg=0.00208) 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 X(o=0,f=-0.0057) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.598 -0.816 -5.980 1.00 0.00 N ATOM 25 CA CYS A 3 0.181 -1.240 -6.179 1.00 0.00 C ATOM 26 C CYS A 3 -0.370 -0.557 -7.436 1.00 0.00 C ATOM 27 O CYS A 3 0.175 0.422 -7.904 1.00 0.00 O ATOM 28 CB CYS A 3 -0.659 -0.837 -4.956 1.00 0.00 C ATOM 29 SG CYS A 3 -2.422 -1.004 -5.329 1.00 0.00 S ATOM 0 HA CYS A 3 0.133 -2.322 -6.298 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.399 -1.465 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.435 0.192 -4.674 1.00 0.00 H new ATOM 34 N SER A 4 -1.443 -1.066 -7.986 1.00 0.00 N ATOM 35 CA SER A 4 -2.025 -0.443 -9.212 1.00 0.00 C ATOM 36 C SER A 4 -1.994 1.078 -9.072 1.00 0.00 C ATOM 37 O SER A 4 -1.442 1.778 -9.898 1.00 0.00 O ATOM 38 CB SER A 4 -3.470 -0.910 -9.383 1.00 0.00 C ATOM 39 OG SER A 4 -4.162 0.005 -10.223 1.00 0.00 O ATOM 0 H SER A 4 -1.941 -1.886 -7.639 1.00 0.00 H new ATOM 0 HA SER A 4 -1.442 -0.740 -10.084 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.493 -1.909 -9.818 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.961 -0.974 -8.412 1.00 0.00 H new ATOM 0 HG SER A 4 -5.089 -0.292 -10.336 1.00 0.00 H new ATOM 45 N SER A 5 -2.573 1.592 -8.027 1.00 0.00 N ATOM 46 CA SER A 5 -2.570 3.066 -7.821 1.00 0.00 C ATOM 47 C SER A 5 -1.783 3.382 -6.536 1.00 0.00 C ATOM 48 O SER A 5 -2.172 2.995 -5.451 1.00 0.00 O ATOM 49 CB SER A 5 -4.014 3.569 -7.698 1.00 0.00 C ATOM 50 OG SER A 5 -4.225 4.106 -6.398 1.00 0.00 O ATOM 0 H SER A 5 -3.050 1.054 -7.303 1.00 0.00 H new ATOM 0 HA SER A 5 -2.099 3.565 -8.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.210 4.331 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.711 2.751 -7.882 1.00 0.00 H new ATOM 0 HG SER A 5 -5.148 4.428 -6.323 1.00 0.00 H new ATOM 56 N LEU A 6 -0.664 4.052 -6.653 1.00 0.00 N ATOM 57 CA LEU A 6 0.164 4.356 -5.442 1.00 0.00 C ATOM 58 C LEU A 6 -0.631 5.152 -4.389 1.00 0.00 C ATOM 59 O LEU A 6 -0.237 5.220 -3.242 1.00 0.00 O ATOM 60 CB LEU A 6 1.408 5.157 -5.854 1.00 0.00 C ATOM 61 CG LEU A 6 2.569 4.191 -6.092 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.318 3.392 -7.372 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.871 4.983 -6.232 1.00 0.00 C ATOM 0 H LEU A 6 -0.287 4.402 -7.534 1.00 0.00 H new ATOM 0 HA LEU A 6 0.458 3.406 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.204 5.730 -6.759 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.669 5.874 -5.075 1.00 0.00 H new ATOM 0 HG LEU A 6 2.648 3.506 -5.248 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.147 2.704 -7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.391 2.827 -7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.237 4.075 -8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.699 4.295 -6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.791 5.669 -7.075 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.052 5.550 -5.319 1.00 0.00 H new ATOM 75 N MET A 7 -1.731 5.764 -4.750 1.00 0.00 N ATOM 76 CA MET A 7 -2.505 6.549 -3.743 1.00 0.00 C ATOM 77 C MET A 7 -3.499 5.642 -3.004 1.00 0.00 C ATOM 78 O MET A 7 -4.161 6.066 -2.078 1.00 0.00 O ATOM 79 CB MET A 7 -3.267 7.674 -4.452 1.00 0.00 C ATOM 80 CG MET A 7 -4.273 8.301 -3.486 1.00 0.00 C ATOM 81 SD MET A 7 -4.363 10.085 -3.784 1.00 0.00 S ATOM 82 CE MET A 7 -5.969 10.365 -2.998 1.00 0.00 C ATOM 0 H MET A 7 -2.124 5.754 -5.691 1.00 0.00 H new ATOM 0 HA MET A 7 -1.811 6.973 -3.017 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.569 8.432 -4.808 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.784 7.281 -5.327 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.255 7.849 -3.622 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.973 8.108 -2.456 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.228 11.421 -3.067 1.00 0.00 H new ATOM 0 HE2 MET A 7 -6.730 9.771 -3.504 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.917 10.072 -1.950 1.00 0.00 H new ATOM 92 N ASP A 8 -3.613 4.403 -3.400 1.00 0.00 N ATOM 93 CA ASP A 8 -4.567 3.488 -2.710 1.00 0.00 C ATOM 94 C ASP A 8 -4.358 3.573 -1.196 1.00 0.00 C ATOM 95 O ASP A 8 -3.500 4.286 -0.716 1.00 0.00 O ATOM 96 CB ASP A 8 -4.330 2.047 -3.171 1.00 0.00 C ATOM 97 CG ASP A 8 -5.596 1.221 -2.939 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.408 1.634 -2.127 1.00 0.00 O ATOM 99 OD2 ASP A 8 -5.732 0.190 -3.576 1.00 0.00 O ATOM 0 H ASP A 8 -3.089 3.986 -4.169 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.586 3.786 -2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.062 2.032 -4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.494 1.612 -2.623 1.00 0.00 H new ATOM 104 N LYS A 9 -5.138 2.847 -0.445 1.00 0.00 N ATOM 105 CA LYS A 9 -4.991 2.877 1.041 1.00 0.00 C ATOM 106 C LYS A 9 -4.413 1.538 1.531 1.00 0.00 C ATOM 107 O LYS A 9 -3.247 1.453 1.865 1.00 0.00 O ATOM 108 CB LYS A 9 -6.358 3.136 1.696 1.00 0.00 C ATOM 109 CG LYS A 9 -7.009 4.381 1.075 1.00 0.00 C ATOM 110 CD LYS A 9 -6.249 5.635 1.516 1.00 0.00 C ATOM 111 CE LYS A 9 -5.132 5.936 0.515 1.00 0.00 C ATOM 112 NZ LYS A 9 -4.951 7.411 0.403 1.00 0.00 N ATOM 0 H LYS A 9 -5.873 2.232 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.310 3.681 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.006 2.270 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.235 3.277 2.770 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.002 4.303 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.052 4.449 1.383 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.932 6.482 1.580 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.829 5.487 2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.202 5.468 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.378 5.514 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.387 7.628 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.881 7.870 0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.459 7.766 1.248 1.00 0.00 H new ATOM 126 N GLU A 10 -5.199 0.489 1.583 1.00 0.00 N ATOM 127 CA GLU A 10 -4.655 -0.815 2.053 1.00 0.00 C ATOM 128 C GLU A 10 -3.761 -1.410 0.968 1.00 0.00 C ATOM 129 O GLU A 10 -2.779 -2.066 1.250 1.00 0.00 O ATOM 130 CB GLU A 10 -5.803 -1.780 2.352 1.00 0.00 C ATOM 131 CG GLU A 10 -7.005 -0.992 2.866 1.00 0.00 C ATOM 132 CD GLU A 10 -7.984 -1.943 3.557 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.656 -2.422 4.630 1.00 0.00 O ATOM 134 OE2 GLU A 10 -9.045 -2.175 3.001 1.00 0.00 O ATOM 0 H GLU A 10 -6.185 0.483 1.322 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.075 -0.656 2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.073 -2.331 1.451 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.491 -2.515 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.676 -0.222 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.499 -0.483 2.039 1.00 0.00 H new ATOM 141 N CYS A 11 -4.079 -1.168 -0.273 1.00 0.00 N ATOM 142 CA CYS A 11 -3.229 -1.701 -1.367 1.00 0.00 C ATOM 143 C CYS A 11 -1.880 -0.998 -1.287 1.00 0.00 C ATOM 144 O CYS A 11 -0.890 -1.442 -1.835 1.00 0.00 O ATOM 145 CB CYS A 11 -3.888 -1.412 -2.718 1.00 0.00 C ATOM 146 SG CYS A 11 -3.075 -2.386 -4.008 1.00 0.00 S ATOM 0 H CYS A 11 -4.889 -0.626 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.103 -2.779 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.949 -1.658 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.815 -0.349 -2.950 1.00 0.00 H new ATOM 151 N VAL A 12 -1.849 0.105 -0.597 1.00 0.00 N ATOM 152 CA VAL A 12 -0.594 0.876 -0.447 1.00 0.00 C ATOM 153 C VAL A 12 0.272 0.244 0.652 1.00 0.00 C ATOM 154 O VAL A 12 1.478 0.198 0.546 1.00 0.00 O ATOM 155 CB VAL A 12 -0.969 2.316 -0.080 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.196 3.007 0.615 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.323 3.073 -1.354 1.00 0.00 C ATOM 0 H VAL A 12 -2.657 0.509 -0.123 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.021 0.868 -1.374 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.822 2.304 0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.086 4.029 0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.451 2.464 1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.059 3.024 -0.051 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.592 4.100 -1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.465 3.076 -2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.166 2.586 -1.844 1.00 0.00 H new ATOM 167 N TYR A 13 -0.330 -0.244 1.701 1.00 0.00 N ATOM 168 CA TYR A 13 0.461 -0.867 2.798 1.00 0.00 C ATOM 169 C TYR A 13 1.262 -2.045 2.247 1.00 0.00 C ATOM 170 O TYR A 13 2.213 -2.501 2.852 1.00 0.00 O ATOM 171 CB TYR A 13 -0.495 -1.371 3.880 1.00 0.00 C ATOM 172 CG TYR A 13 -1.277 -0.210 4.436 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.657 1.033 4.611 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.625 -0.373 4.778 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.385 2.112 5.127 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.352 0.706 5.294 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.732 1.948 5.468 1.00 0.00 C ATOM 178 OH TYR A 13 -3.449 3.012 5.977 1.00 0.00 O ATOM 0 H TYR A 13 -1.340 -0.238 1.846 1.00 0.00 H new ATOM 0 HA TYR A 13 1.144 -0.129 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.174 -2.115 3.463 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.065 -1.861 4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.383 1.160 4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.104 -1.332 4.644 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.907 3.071 5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.392 0.580 5.558 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.369 2.729 6.160 1.00 0.00 H new ATOM 188 N PHE A 14 0.872 -2.555 1.116 1.00 0.00 N ATOM 189 CA PHE A 14 1.594 -3.720 0.535 1.00 0.00 C ATOM 190 C PHE A 14 2.971 -3.305 0.004 1.00 0.00 C ATOM 191 O PHE A 14 3.901 -4.086 0.010 1.00 0.00 O ATOM 192 CB PHE A 14 0.760 -4.308 -0.601 1.00 0.00 C ATOM 193 CG PHE A 14 -0.655 -4.543 -0.122 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.951 -4.525 1.250 1.00 0.00 C ATOM 195 CD2 PHE A 14 -1.675 -4.784 -1.051 1.00 0.00 C ATOM 196 CE1 PHE A 14 -2.260 -4.748 1.688 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.986 -5.007 -0.610 1.00 0.00 C ATOM 198 CZ PHE A 14 -3.278 -4.989 0.760 1.00 0.00 C ATOM 0 H PHE A 14 0.083 -2.216 0.566 1.00 0.00 H new ATOM 0 HA PHE A 14 1.742 -4.466 1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.758 -3.629 -1.454 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.200 -5.245 -0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.166 -4.339 1.968 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.451 -4.798 -2.107 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.485 -4.734 2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.772 -5.193 -1.327 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.289 -5.161 1.099 1.00 0.00 H new ATOM 208 N CYS A 15 3.119 -2.093 -0.463 1.00 0.00 N ATOM 209 CA CYS A 15 4.446 -1.664 -0.997 1.00 0.00 C ATOM 210 C CYS A 15 5.385 -1.252 0.149 1.00 0.00 C ATOM 211 O CYS A 15 6.280 -0.452 -0.040 1.00 0.00 O ATOM 212 CB CYS A 15 4.250 -0.475 -1.938 1.00 0.00 C ATOM 213 SG CYS A 15 4.803 -0.923 -3.602 1.00 0.00 S ATOM 0 H CYS A 15 2.385 -1.386 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 15 4.894 -2.500 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.200 -0.183 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.813 0.385 -1.576 1.00 0.00 H new ATOM 0 HG CYS A 15 4.634 0.088 -4.402 1.00 0.00 H new ATOM 218 N HIS A 16 5.202 -1.788 1.333 1.00 0.00 N ATOM 219 CA HIS A 16 6.099 -1.416 2.467 1.00 0.00 C ATOM 220 C HIS A 16 5.702 -0.035 3.002 1.00 0.00 C ATOM 221 O HIS A 16 6.545 0.784 3.310 1.00 0.00 O ATOM 222 CB HIS A 16 7.549 -1.375 1.980 1.00 0.00 C ATOM 223 CG HIS A 16 8.420 -2.147 2.932 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.362 -1.528 3.740 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.506 -3.487 3.217 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.967 -2.486 4.465 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.483 -3.699 4.185 1.00 0.00 N ATOM 0 H HIS A 16 4.473 -2.464 1.560 1.00 0.00 H new ATOM 0 HA HIS A 16 6.003 -2.156 3.262 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.620 -1.801 0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.892 -0.343 1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.906 -4.260 2.759 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.749 -2.297 5.186 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.768 -4.589 4.593 1.00 0.00 H new ATOM 235 N LEU A 17 4.427 0.236 3.100 1.00 0.00 N ATOM 236 CA LEU A 17 3.979 1.560 3.593 1.00 0.00 C ATOM 237 C LEU A 17 3.431 1.437 5.018 1.00 0.00 C ATOM 238 O LEU A 17 2.275 1.710 5.270 1.00 0.00 O ATOM 239 CB LEU A 17 2.875 2.060 2.674 1.00 0.00 C ATOM 240 CG LEU A 17 3.458 2.399 1.301 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.692 3.282 1.475 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.856 1.110 0.577 1.00 0.00 C ATOM 0 H LEU A 17 3.677 -0.411 2.857 1.00 0.00 H new ATOM 0 HA LEU A 17 4.820 2.254 3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.101 1.299 2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.401 2.941 3.106 1.00 0.00 H new ATOM 0 HG LEU A 17 2.708 2.929 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.107 3.524 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.412 4.202 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.439 2.751 2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.271 1.355 -0.401 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.604 0.578 1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.977 0.478 0.450 1.00 0.00 H new ATOM 254 N ASP A 18 4.258 1.040 5.946 1.00 0.00 N ATOM 255 CA ASP A 18 3.805 0.905 7.364 1.00 0.00 C ATOM 256 C ASP A 18 2.373 0.360 7.416 1.00 0.00 C ATOM 257 O ASP A 18 1.439 1.081 7.707 1.00 0.00 O ATOM 258 CB ASP A 18 3.851 2.277 8.040 1.00 0.00 C ATOM 259 CG ASP A 18 3.138 2.206 9.392 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.929 1.104 9.872 1.00 0.00 O ATOM 261 OD2 ASP A 18 2.813 3.254 9.924 1.00 0.00 O ATOM 0 H ASP A 18 5.236 0.801 5.783 1.00 0.00 H new ATOM 0 HA ASP A 18 4.465 0.211 7.884 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.886 2.591 8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.374 3.023 7.404 1.00 0.00 H new ATOM 266 N ILE A 19 2.188 -0.904 7.143 1.00 0.00 N ATOM 267 CA ILE A 19 0.815 -1.478 7.187 1.00 0.00 C ATOM 268 C ILE A 19 0.301 -1.452 8.630 1.00 0.00 C ATOM 269 O ILE A 19 0.955 -1.930 9.536 1.00 0.00 O ATOM 270 CB ILE A 19 0.848 -2.923 6.662 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.230 -3.895 7.789 1.00 0.00 C ATOM 272 CG2 ILE A 19 1.878 -3.034 5.539 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.116 -5.334 7.287 1.00 0.00 C ATOM 0 H ILE A 19 2.927 -1.561 6.892 1.00 0.00 H new ATOM 0 HA ILE A 19 0.147 -0.888 6.560 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.143 -3.181 6.288 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.248 -3.696 8.125 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.576 -3.746 8.648 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.902 -4.058 5.167 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.606 -2.359 4.728 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.863 -2.764 5.920 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.387 -6.021 8.088 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.091 -5.530 6.973 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.788 -5.479 6.441 1.00 0.00 H new ATOM 285 N ILE A 20 -0.860 -0.903 8.859 1.00 0.00 N ATOM 286 CA ILE A 20 -1.389 -0.867 10.252 1.00 0.00 C ATOM 287 C ILE A 20 -2.682 -1.676 10.336 1.00 0.00 C ATOM 288 O ILE A 20 -3.770 -1.137 10.299 1.00 0.00 O ATOM 289 CB ILE A 20 -1.657 0.578 10.666 1.00 0.00 C ATOM 290 CG1 ILE A 20 -0.326 1.296 10.892 1.00 0.00 C ATOM 291 CG2 ILE A 20 -2.471 0.599 11.961 1.00 0.00 C ATOM 292 CD1 ILE A 20 0.565 0.455 11.808 1.00 0.00 C ATOM 0 H ILE A 20 -1.460 -0.482 8.150 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.650 -1.302 10.926 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.217 1.082 9.878 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.174 1.465 9.938 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.501 2.275 11.338 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.661 1.631 12.255 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.420 0.086 11.803 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.913 0.094 12.750 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.513 0.970 11.967 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.067 0.309 12.766 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.752 -0.514 11.345 1.00 0.00 H new ATOM 304 N TRP A 21 -2.565 -2.969 10.450 1.00 0.00 N ATOM 305 CA TRP A 21 -3.785 -3.826 10.544 1.00 0.00 C ATOM 306 C TRP A 21 -4.620 -3.410 11.759 1.00 0.00 C ATOM 307 O TRP A 21 -4.483 -2.278 12.190 1.00 0.00 O ATOM 308 CB TRP A 21 -3.414 -5.314 10.676 1.00 0.00 C ATOM 309 CG TRP A 21 -2.059 -5.508 11.303 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.261 -6.575 11.066 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.337 -4.668 12.260 1.00 0.00 C ATOM 312 NE1 TRP A 21 -0.098 -6.442 11.801 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.096 -5.285 12.550 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.627 -3.445 12.889 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.818 -4.710 13.434 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -0.709 -2.864 13.778 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.510 -3.495 14.050 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.383 -4.234 12.237 1.00 0.00 O ATOM 0 H TRP A 21 -1.678 -3.472 10.482 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.360 -3.690 9.628 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.167 -5.823 11.278 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.426 -5.779 9.690 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.495 -7.399 10.408 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.666 -7.118 11.790 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.564 -2.948 12.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.757 -5.201 13.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -0.945 -1.924 14.255 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.212 -3.043 14.735 1.00 0.00 H new