USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 HIS : no HD1:sc= -3.92! C(o=-3.9!,f=-4.2!) USER MOD Single : A 2 SER OG : rot 52:sc= 0.0103 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0277 USER MOD Single : A 7 MET CE :methyl -139:sc= -0.403 (180deg=-2!) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0.00135 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.489 -3.460 -3.899 1.00 0.00 N ATOM 2 CA CYS A 1 6.679 -2.209 -3.902 1.00 0.00 C ATOM 3 C CYS A 1 6.111 -1.974 -5.303 1.00 0.00 C ATOM 4 O CYS A 1 6.819 -1.603 -6.218 1.00 0.00 O ATOM 5 CB CYS A 1 7.567 -1.027 -3.502 1.00 0.00 C ATOM 6 SG CYS A 1 6.684 0.529 -3.794 1.00 0.00 S ATOM 0 H1 CYS A 1 7.876 -3.621 -2.947 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.887 -4.264 -4.169 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.270 -3.369 -4.579 1.00 0.00 H new ATOM 0 HA CYS A 1 5.859 -2.303 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.844 -1.107 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.493 -1.044 -4.077 1.00 0.00 H new ATOM 13 N SER A 2 4.835 -2.189 -5.477 1.00 0.00 N ATOM 14 CA SER A 2 4.221 -1.978 -6.818 1.00 0.00 C ATOM 15 C SER A 2 2.714 -2.233 -6.739 1.00 0.00 C ATOM 16 O SER A 2 2.262 -3.360 -6.789 1.00 0.00 O ATOM 17 CB SER A 2 4.849 -2.943 -7.823 1.00 0.00 C ATOM 18 OG SER A 2 5.124 -4.179 -7.177 1.00 0.00 O ATOM 0 H SER A 2 4.192 -2.501 -4.749 1.00 0.00 H new ATOM 0 HA SER A 2 4.398 -0.951 -7.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.174 -3.101 -8.664 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.768 -2.518 -8.227 1.00 0.00 H new ATOM 0 HG SER A 2 4.316 -4.497 -6.722 1.00 0.00 H new ATOM 24 N CYS A 3 1.931 -1.195 -6.621 1.00 0.00 N ATOM 25 CA CYS A 3 0.455 -1.379 -6.545 1.00 0.00 C ATOM 26 C CYS A 3 -0.198 -0.659 -7.733 1.00 0.00 C ATOM 27 O CYS A 3 0.401 0.196 -8.353 1.00 0.00 O ATOM 28 CB CYS A 3 -0.065 -0.794 -5.222 1.00 0.00 C ATOM 29 SG CYS A 3 -1.861 -0.574 -5.295 1.00 0.00 S ATOM 0 H CYS A 3 2.251 -0.228 -6.574 1.00 0.00 H new ATOM 0 HA CYS A 3 0.207 -2.440 -6.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.194 -1.457 -4.397 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.418 0.163 -5.025 1.00 0.00 H new ATOM 34 N SER A 4 -1.419 -0.995 -8.052 1.00 0.00 N ATOM 35 CA SER A 4 -2.099 -0.325 -9.195 1.00 0.00 C ATOM 36 C SER A 4 -2.014 1.190 -9.012 1.00 0.00 C ATOM 37 O SER A 4 -1.503 1.902 -9.852 1.00 0.00 O ATOM 38 CB SER A 4 -3.566 -0.754 -9.240 1.00 0.00 C ATOM 39 OG SER A 4 -4.316 0.213 -9.965 1.00 0.00 O ATOM 0 H SER A 4 -1.973 -1.703 -7.571 1.00 0.00 H new ATOM 0 HA SER A 4 -1.613 -0.609 -10.128 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.657 -1.731 -9.714 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.959 -0.852 -8.228 1.00 0.00 H new ATOM 0 HG SER A 4 -5.257 -0.060 -9.997 1.00 0.00 H new ATOM 45 N SER A 5 -2.508 1.683 -7.914 1.00 0.00 N ATOM 46 CA SER A 5 -2.453 3.149 -7.664 1.00 0.00 C ATOM 47 C SER A 5 -1.773 3.397 -6.307 1.00 0.00 C ATOM 48 O SER A 5 -2.243 2.949 -5.280 1.00 0.00 O ATOM 49 CB SER A 5 -3.878 3.717 -7.654 1.00 0.00 C ATOM 50 OG SER A 5 -4.135 4.343 -6.403 1.00 0.00 O ATOM 0 H SER A 5 -2.949 1.133 -7.176 1.00 0.00 H new ATOM 0 HA SER A 5 -1.882 3.643 -8.450 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.999 4.437 -8.464 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.599 2.919 -7.827 1.00 0.00 H new ATOM 0 HG SER A 5 -5.045 4.706 -6.400 1.00 0.00 H new ATOM 56 N LEU A 6 -0.659 4.084 -6.296 1.00 0.00 N ATOM 57 CA LEU A 6 0.062 4.330 -5.007 1.00 0.00 C ATOM 58 C LEU A 6 -0.830 5.076 -3.994 1.00 0.00 C ATOM 59 O LEU A 6 -0.525 5.117 -2.818 1.00 0.00 O ATOM 60 CB LEU A 6 1.329 5.153 -5.270 1.00 0.00 C ATOM 61 CG LEU A 6 2.515 4.204 -5.440 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.382 3.442 -6.760 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.816 5.009 -5.447 1.00 0.00 C ATOM 0 H LEU A 6 -0.217 4.486 -7.123 1.00 0.00 H new ATOM 0 HA LEU A 6 0.326 3.362 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.203 5.762 -6.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.511 5.838 -4.442 1.00 0.00 H new ATOM 0 HG LEU A 6 2.529 3.494 -4.613 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.229 2.767 -6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.457 2.866 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.365 4.150 -7.589 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.662 4.332 -5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.799 5.720 -6.273 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.915 5.549 -4.505 1.00 0.00 H new ATOM 75 N MET A 7 -1.913 5.678 -4.420 1.00 0.00 N ATOM 76 CA MET A 7 -2.779 6.417 -3.453 1.00 0.00 C ATOM 77 C MET A 7 -3.791 5.465 -2.799 1.00 0.00 C ATOM 78 O MET A 7 -4.517 5.846 -1.902 1.00 0.00 O ATOM 79 CB MET A 7 -3.527 7.534 -4.190 1.00 0.00 C ATOM 80 CG MET A 7 -4.614 8.112 -3.280 1.00 0.00 C ATOM 81 SD MET A 7 -4.726 9.900 -3.538 1.00 0.00 S ATOM 82 CE MET A 7 -3.052 10.314 -2.989 1.00 0.00 C ATOM 0 H MET A 7 -2.232 5.689 -5.389 1.00 0.00 H new ATOM 0 HA MET A 7 -2.149 6.846 -2.673 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.830 8.319 -4.485 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.974 7.144 -5.105 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.573 7.641 -3.496 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.382 7.898 -2.237 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.080 11.224 -2.389 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.653 9.496 -2.389 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.413 10.472 -3.858 1.00 0.00 H new ATOM 92 N ASP A 8 -3.849 4.234 -3.232 1.00 0.00 N ATOM 93 CA ASP A 8 -4.818 3.276 -2.623 1.00 0.00 C ATOM 94 C ASP A 8 -4.645 3.270 -1.101 1.00 0.00 C ATOM 95 O ASP A 8 -3.893 4.049 -0.549 1.00 0.00 O ATOM 96 CB ASP A 8 -4.562 1.865 -3.165 1.00 0.00 C ATOM 97 CG ASP A 8 -5.858 1.053 -3.107 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.633 1.275 -2.192 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.052 0.223 -3.980 1.00 0.00 O ATOM 0 H ASP A 8 -3.269 3.851 -3.979 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.832 3.584 -2.876 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.199 1.918 -4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.786 1.374 -2.578 1.00 0.00 H new ATOM 104 N LYS A 9 -5.336 2.396 -0.422 1.00 0.00 N ATOM 105 CA LYS A 9 -5.213 2.337 1.066 1.00 0.00 C ATOM 106 C LYS A 9 -4.462 1.056 1.472 1.00 0.00 C ATOM 107 O LYS A 9 -3.299 1.106 1.818 1.00 0.00 O ATOM 108 CB LYS A 9 -6.610 2.361 1.707 1.00 0.00 C ATOM 109 CG LYS A 9 -7.417 3.549 1.164 1.00 0.00 C ATOM 110 CD LYS A 9 -6.837 4.858 1.706 1.00 0.00 C ATOM 111 CE LYS A 9 -5.762 5.377 0.749 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.784 6.866 0.739 1.00 0.00 N ATOM 0 H LYS A 9 -5.981 1.720 -0.831 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.652 3.203 1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.133 1.428 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.521 2.437 2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.390 3.552 0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.463 3.455 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.628 5.600 1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.410 4.696 2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.780 5.019 1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.938 4.993 -0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.275 7.215 -0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.769 7.198 0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.323 7.226 1.599 1.00 0.00 H new ATOM 126 N GLU A 10 -5.100 -0.090 1.437 1.00 0.00 N ATOM 127 CA GLU A 10 -4.386 -1.341 1.825 1.00 0.00 C ATOM 128 C GLU A 10 -3.414 -1.732 0.714 1.00 0.00 C ATOM 129 O GLU A 10 -2.352 -2.265 0.963 1.00 0.00 O ATOM 130 CB GLU A 10 -5.394 -2.471 2.039 1.00 0.00 C ATOM 131 CG GLU A 10 -6.699 -1.890 2.579 1.00 0.00 C ATOM 132 CD GLU A 10 -7.540 -3.009 3.197 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.656 -4.050 2.573 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.055 -2.805 4.285 1.00 0.00 O ATOM 0 H GLU A 10 -6.074 -0.210 1.159 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.838 -1.170 2.752 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.577 -2.993 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.992 -3.204 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.487 -1.125 3.326 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.254 -1.406 1.775 1.00 0.00 H new ATOM 141 N CYS A 11 -3.761 -1.451 -0.510 1.00 0.00 N ATOM 142 CA CYS A 11 -2.847 -1.782 -1.633 1.00 0.00 C ATOM 143 C CYS A 11 -1.601 -0.917 -1.487 1.00 0.00 C ATOM 144 O CYS A 11 -0.562 -1.183 -2.059 1.00 0.00 O ATOM 145 CB CYS A 11 -3.544 -1.477 -2.960 1.00 0.00 C ATOM 146 SG CYS A 11 -2.590 -2.186 -4.324 1.00 0.00 S ATOM 0 H CYS A 11 -4.638 -1.006 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.577 -2.838 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.553 -1.890 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.641 -0.399 -3.092 1.00 0.00 H new ATOM 151 N VAL A 12 -1.714 0.124 -0.714 1.00 0.00 N ATOM 152 CA VAL A 12 -0.573 1.042 -0.493 1.00 0.00 C ATOM 153 C VAL A 12 0.367 0.462 0.573 1.00 0.00 C ATOM 154 O VAL A 12 1.569 0.619 0.503 1.00 0.00 O ATOM 155 CB VAL A 12 -1.140 2.387 -0.036 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.084 3.181 0.719 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.586 3.171 -1.263 1.00 0.00 C ATOM 0 H VAL A 12 -2.568 0.379 -0.218 1.00 0.00 H new ATOM 0 HA VAL A 12 0.002 1.171 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.985 2.215 0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.504 4.135 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.239 2.617 1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.771 3.360 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.993 4.133 -0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.732 3.334 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.353 2.608 -1.796 1.00 0.00 H new ATOM 167 N TYR A 13 -0.170 -0.201 1.561 1.00 0.00 N ATOM 168 CA TYR A 13 0.689 -0.782 2.628 1.00 0.00 C ATOM 169 C TYR A 13 1.635 -1.812 2.021 1.00 0.00 C ATOM 170 O TYR A 13 2.677 -2.113 2.568 1.00 0.00 O ATOM 171 CB TYR A 13 -0.201 -1.459 3.670 1.00 0.00 C ATOM 172 CG TYR A 13 -1.106 -0.428 4.291 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.614 0.853 4.574 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.436 -0.747 4.585 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.453 1.813 5.150 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.276 0.215 5.161 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.783 1.494 5.443 1.00 0.00 C ATOM 178 OH TYR A 13 -3.611 2.441 6.011 1.00 0.00 O ATOM 0 H TYR A 13 -1.170 -0.365 1.674 1.00 0.00 H new ATOM 0 HA TYR A 13 1.274 0.008 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.793 -2.247 3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.412 -1.932 4.437 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.413 1.099 4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.815 -1.735 4.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.074 2.800 5.368 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.303 -0.030 5.387 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.502 2.056 6.149 1.00 0.00 H new ATOM 188 N PHE A 14 1.275 -2.364 0.899 1.00 0.00 N ATOM 189 CA PHE A 14 2.148 -3.386 0.265 1.00 0.00 C ATOM 190 C PHE A 14 3.452 -2.744 -0.222 1.00 0.00 C ATOM 191 O PHE A 14 4.474 -3.396 -0.303 1.00 0.00 O ATOM 192 CB PHE A 14 1.403 -4.024 -0.907 1.00 0.00 C ATOM 193 CG PHE A 14 0.041 -4.483 -0.437 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.170 -4.776 0.918 1.00 0.00 C ATOM 195 CD2 PHE A 14 -1.010 -4.613 -1.351 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.429 -5.199 1.357 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.272 -5.036 -0.912 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.480 -5.328 0.442 1.00 0.00 C ATOM 0 H PHE A 14 0.415 -2.152 0.394 1.00 0.00 H new ATOM 0 HA PHE A 14 2.398 -4.153 0.998 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.298 -3.307 -1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.970 -4.869 -1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.641 -4.675 1.624 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.849 -4.387 -2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.590 -5.426 2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.084 -5.137 -1.617 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.453 -5.653 0.780 1.00 0.00 H new ATOM 208 N CYS A 15 3.437 -1.476 -0.547 1.00 0.00 N ATOM 209 CA CYS A 15 4.692 -0.823 -1.023 1.00 0.00 C ATOM 210 C CYS A 15 5.546 -0.376 0.172 1.00 0.00 C ATOM 211 O CYS A 15 6.374 0.505 0.051 1.00 0.00 O ATOM 212 CB CYS A 15 4.343 0.394 -1.879 1.00 0.00 C ATOM 213 SG CYS A 15 4.730 0.044 -3.612 1.00 0.00 S ATOM 0 H CYS A 15 2.618 -0.870 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 15 5.258 -1.541 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.285 0.635 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.904 1.264 -1.539 1.00 0.00 H new ATOM 218 N HIS A 16 5.363 -0.976 1.321 1.00 0.00 N ATOM 219 CA HIS A 16 6.178 -0.583 2.509 1.00 0.00 C ATOM 220 C HIS A 16 5.648 0.731 3.097 1.00 0.00 C ATOM 221 O HIS A 16 6.409 1.607 3.456 1.00 0.00 O ATOM 222 CB HIS A 16 7.636 -0.396 2.087 1.00 0.00 C ATOM 223 CG HIS A 16 8.001 -1.439 1.065 1.00 0.00 C ATOM 224 ND1 HIS A 16 7.666 -2.775 1.221 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.668 -1.358 -0.132 1.00 0.00 C ATOM 226 CE1 HIS A 16 8.130 -3.437 0.147 1.00 0.00 C ATOM 227 NE2 HIS A 16 8.749 -2.621 -0.709 1.00 0.00 N ATOM 0 H HIS A 16 4.685 -1.720 1.487 1.00 0.00 H new ATOM 0 HA HIS A 16 6.110 -1.367 3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.780 0.601 1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 16 8.290 -0.478 2.955 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.069 -0.451 -0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.016 -4.500 -0.005 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.187 -2.870 -1.596 1.00 0.00 H new ATOM 235 N LEU A 17 4.353 0.883 3.193 1.00 0.00 N ATOM 236 CA LEU A 17 3.789 2.140 3.747 1.00 0.00 C ATOM 237 C LEU A 17 3.188 1.879 5.130 1.00 0.00 C ATOM 238 O LEU A 17 2.003 2.041 5.339 1.00 0.00 O ATOM 239 CB LEU A 17 2.694 2.636 2.817 1.00 0.00 C ATOM 240 CG LEU A 17 3.319 3.319 1.600 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.515 2.296 0.482 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.396 4.437 1.113 1.00 0.00 C ATOM 0 H LEU A 17 3.664 0.187 2.910 1.00 0.00 H new ATOM 0 HA LEU A 17 4.580 2.885 3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.070 1.801 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.045 3.335 3.345 1.00 0.00 H new ATOM 0 HG LEU A 17 4.285 3.740 1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.961 2.785 -0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.174 1.500 0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.550 1.872 0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.841 4.924 0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.429 4.016 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.259 5.169 1.909 1.00 0.00 H new ATOM 254 N ASP A 18 3.998 1.488 6.074 1.00 0.00 N ATOM 255 CA ASP A 18 3.485 1.219 7.449 1.00 0.00 C ATOM 256 C ASP A 18 2.123 0.520 7.373 1.00 0.00 C ATOM 257 O ASP A 18 1.099 1.111 7.648 1.00 0.00 O ATOM 258 CB ASP A 18 3.336 2.545 8.199 1.00 0.00 C ATOM 259 CG ASP A 18 2.538 2.320 9.485 1.00 0.00 C ATOM 260 OD1 ASP A 18 3.113 1.813 10.435 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.366 2.660 9.501 1.00 0.00 O ATOM 0 H ASP A 18 5.000 1.342 5.952 1.00 0.00 H new ATOM 0 HA ASP A 18 4.188 0.573 7.975 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.319 2.953 8.435 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.830 3.276 7.568 1.00 0.00 H new ATOM 266 N ILE A 19 2.102 -0.732 7.000 1.00 0.00 N ATOM 267 CA ILE A 19 0.804 -1.455 6.910 1.00 0.00 C ATOM 268 C ILE A 19 0.094 -1.395 8.266 1.00 0.00 C ATOM 269 O ILE A 19 0.659 -1.739 9.286 1.00 0.00 O ATOM 270 CB ILE A 19 1.057 -2.919 6.513 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.437 -3.745 7.749 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.196 -2.986 5.496 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.580 -5.215 7.361 1.00 0.00 C ATOM 0 H ILE A 19 2.925 -1.282 6.755 1.00 0.00 H new ATOM 0 HA ILE A 19 0.174 -0.986 6.154 1.00 0.00 H new ATOM 0 HB ILE A 19 0.146 -3.326 6.075 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.373 -3.377 8.170 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.675 -3.635 8.520 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.373 -4.024 5.216 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.926 -2.412 4.609 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.102 -2.569 5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.850 -5.799 8.241 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.634 -5.579 6.960 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.358 -5.318 6.605 1.00 0.00 H new ATOM 285 N ILE A 20 -1.135 -0.962 8.296 1.00 0.00 N ATOM 286 CA ILE A 20 -1.856 -0.896 9.600 1.00 0.00 C ATOM 287 C ILE A 20 -3.032 -1.870 9.589 1.00 0.00 C ATOM 288 O ILE A 20 -4.171 -1.486 9.412 1.00 0.00 O ATOM 289 CB ILE A 20 -2.367 0.526 9.835 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.188 1.442 10.168 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.358 0.529 11.002 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.337 0.808 11.271 1.00 0.00 C ATOM 0 H ILE A 20 -1.668 -0.653 7.483 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.171 -1.169 10.403 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.866 0.885 8.935 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.581 1.608 9.278 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.553 2.417 10.492 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.721 1.543 11.168 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.199 -0.124 10.767 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.860 0.170 11.903 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.502 1.463 11.505 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.946 0.665 12.164 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.040 -0.156 10.931 1.00 0.00 H new ATOM 304 N TRP A 21 -2.764 -3.132 9.784 1.00 0.00 N ATOM 305 CA TRP A 21 -3.871 -4.131 9.790 1.00 0.00 C ATOM 306 C TRP A 21 -4.919 -3.729 10.830 1.00 0.00 C ATOM 307 O TRP A 21 -5.708 -2.847 10.535 1.00 0.00 O ATOM 308 CB TRP A 21 -3.349 -5.541 10.118 1.00 0.00 C ATOM 309 CG TRP A 21 -2.083 -5.500 10.927 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.133 -6.463 10.894 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.612 -4.501 11.887 1.00 0.00 C ATOM 312 NE1 TRP A 21 -0.110 -6.119 11.758 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.358 -4.920 12.393 1.00 0.00 C ATOM 314 CE3 TRP A 21 -2.139 -3.286 12.359 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.345 -4.164 13.330 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.434 -2.521 13.303 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.195 -2.960 13.787 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.913 -4.310 11.903 1.00 0.00 O ATOM 0 H TRP A 21 -1.831 -3.514 9.939 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.315 -4.149 8.795 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.113 -6.091 10.668 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.169 -6.085 9.191 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.168 -7.357 10.289 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.726 -6.683 11.908 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.094 -2.938 11.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.300 -4.507 13.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.850 -1.589 13.658 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.342 -2.368 14.513 1.00 0.00 H new TER 329 TRP A 21