USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 24:sc= 0.872 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.194 (180deg=-0.64) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 4 1.060 -0.094 -5.616 1.00 11.12 N ATOM 35 CA ALA A 4 -0.092 -0.984 -5.548 1.00 32.21 C ATOM 36 C ALA A 4 -1.392 -0.219 -5.775 1.00 25.01 C ATOM 37 O ALA A 4 -2.418 -0.806 -6.116 1.00 72.33 O ATOM 38 CB ALA A 4 -0.127 -1.701 -4.206 1.00 50.21 C ATOM 0 HA ALA A 4 0.006 -1.725 -6.341 1.00 32.21 H new ATOM 0 HB1 ALA A 4 -0.993 -2.362 -4.169 1.00 50.21 H new ATOM 0 HB2 ALA A 4 0.783 -2.288 -4.083 1.00 50.21 H new ATOM 0 HB3 ALA A 4 -0.197 -0.967 -3.403 1.00 50.21 H new ATOM 44 N VAL A 5 -1.340 1.095 -5.582 1.00 53.35 N ATOM 45 CA VAL A 5 -2.513 1.941 -5.767 1.00 15.23 C ATOM 46 C VAL A 5 -3.157 1.700 -7.128 1.00 4.03 C ATOM 47 O VAL A 5 -4.380 1.612 -7.242 1.00 21.22 O ATOM 48 CB VAL A 5 -2.155 3.434 -5.638 1.00 31.42 C ATOM 49 CG1 VAL A 5 -1.182 3.846 -6.732 1.00 74.11 C ATOM 50 CG2 VAL A 5 -3.413 4.289 -5.681 1.00 25.32 C ATOM 0 H VAL A 5 -0.499 1.597 -5.298 1.00 53.35 H new ATOM 0 HA VAL A 5 -3.221 1.675 -4.982 1.00 15.23 H new ATOM 0 HB VAL A 5 -1.669 3.592 -4.675 1.00 31.42 H new ATOM 0 HG11 VAL A 5 -0.941 4.904 -6.625 1.00 74.11 H new ATOM 0 HG12 VAL A 5 -0.270 3.255 -6.649 1.00 74.11 H new ATOM 0 HG13 VAL A 5 -1.637 3.675 -7.707 1.00 74.11 H new ATOM 0 HG21 VAL A 5 -3.142 5.341 -5.589 1.00 25.32 H new ATOM 0 HG22 VAL A 5 -3.929 4.129 -6.628 1.00 25.32 H new ATOM 0 HG23 VAL A 5 -4.071 4.010 -4.858 1.00 25.32 H new ATOM 60 N LEU A 6 -2.325 1.594 -8.158 1.00 71.42 N ATOM 61 CA LEU A 6 -2.812 1.362 -9.514 1.00 31.44 C ATOM 62 C LEU A 6 -3.253 -0.088 -9.693 1.00 52.51 C ATOM 63 O LEU A 6 -4.248 -0.367 -10.363 1.00 2.11 O ATOM 64 CB LEU A 6 -1.725 1.706 -10.533 1.00 70.22 C ATOM 65 CG LEU A 6 -0.346 1.098 -10.275 1.00 21.10 C ATOM 66 CD1 LEU A 6 0.189 0.434 -11.534 1.00 71.41 C ATOM 67 CD2 LEU A 6 0.622 2.163 -9.779 1.00 72.52 C ATOM 0 H LEU A 6 -1.310 1.665 -8.081 1.00 71.42 H new ATOM 0 HA LEU A 6 -3.674 2.008 -9.680 1.00 31.44 H new ATOM 0 HB2 LEU A 6 -2.063 1.384 -11.518 1.00 70.22 H new ATOM 0 HB3 LEU A 6 -1.621 2.790 -10.571 1.00 70.22 H new ATOM 0 HG LEU A 6 -0.445 0.336 -9.502 1.00 21.10 H new ATOM 0 HD11 LEU A 6 1.171 0.007 -11.331 1.00 71.41 H new ATOM 0 HD12 LEU A 6 -0.493 -0.357 -11.846 1.00 71.41 H new ATOM 0 HD13 LEU A 6 0.273 1.175 -12.329 1.00 71.41 H new ATOM 0 HD21 LEU A 6 1.598 1.712 -9.601 1.00 72.52 H new ATOM 0 HD22 LEU A 6 0.716 2.947 -10.530 1.00 72.52 H new ATOM 0 HD23 LEU A 6 0.246 2.593 -8.851 1.00 72.52 H new ATOM 79 N LYS A 7 -2.508 -1.007 -9.089 1.00 1.43 N ATOM 80 CA LYS A 7 -2.823 -2.427 -9.178 1.00 22.41 C ATOM 81 C LYS A 7 -4.201 -2.717 -8.593 1.00 34.02 C ATOM 82 O LYS A 7 -5.035 -3.360 -9.231 1.00 11.10 O ATOM 83 CB LYS A 7 -1.763 -3.253 -8.445 1.00 45.23 C ATOM 84 CG LYS A 7 -0.526 -3.533 -9.281 1.00 23.40 C ATOM 85 CD LYS A 7 0.572 -2.517 -9.012 1.00 34.33 C ATOM 86 CE LYS A 7 1.821 -2.817 -9.826 1.00 30.44 C ATOM 87 NZ LYS A 7 3.044 -2.251 -9.193 1.00 24.32 N ATOM 0 H LYS A 7 -1.681 -0.793 -8.532 1.00 1.43 H new ATOM 0 HA LYS A 7 -2.829 -2.706 -10.232 1.00 22.41 H new ATOM 0 HB2 LYS A 7 -1.467 -2.726 -7.538 1.00 45.23 H new ATOM 0 HB3 LYS A 7 -2.203 -4.200 -8.134 1.00 45.23 H new ATOM 0 HG2 LYS A 7 -0.157 -4.535 -9.062 1.00 23.40 H new ATOM 0 HG3 LYS A 7 -0.789 -3.514 -10.339 1.00 23.40 H new ATOM 0 HD2 LYS A 7 0.211 -1.517 -9.253 1.00 34.33 H new ATOM 0 HD3 LYS A 7 0.819 -2.519 -7.950 1.00 34.33 H new ATOM 0 HE2 LYS A 7 1.934 -3.896 -9.934 1.00 30.44 H new ATOM 0 HE3 LYS A 7 1.708 -2.406 -10.829 1.00 30.44 H new ATOM 0 HZ1 LYS A 7 3.874 -2.477 -9.778 1.00 24.32 H new ATOM 0 HZ2 LYS A 7 2.947 -1.219 -9.113 1.00 24.32 H new ATOM 0 HZ3 LYS A 7 3.166 -2.662 -8.245 1.00 24.32 H new ATOM 101 N VAL A 8 -4.435 -2.237 -7.375 1.00 74.24 N ATOM 102 CA VAL A 8 -5.714 -2.442 -6.706 1.00 31.44 C ATOM 103 C VAL A 8 -6.829 -1.667 -7.399 1.00 65.12 C ATOM 104 O VAL A 8 -8.002 -2.030 -7.308 1.00 11.00 O ATOM 105 CB VAL A 8 -5.649 -2.014 -5.228 1.00 5.14 C ATOM 106 CG1 VAL A 8 -4.498 -2.712 -4.519 1.00 63.35 C ATOM 107 CG2 VAL A 8 -5.515 -0.503 -5.117 1.00 10.41 C ATOM 0 H VAL A 8 -3.756 -1.704 -6.832 1.00 74.24 H new ATOM 0 HA VAL A 8 -5.931 -3.509 -6.759 1.00 31.44 H new ATOM 0 HB VAL A 8 -6.578 -2.311 -4.741 1.00 5.14 H new ATOM 0 HG11 VAL A 8 -4.468 -2.397 -3.476 1.00 63.35 H new ATOM 0 HG12 VAL A 8 -4.641 -3.791 -4.568 1.00 63.35 H new ATOM 0 HG13 VAL A 8 -3.558 -2.449 -5.004 1.00 63.35 H new ATOM 0 HG21 VAL A 8 -5.470 -0.218 -4.066 1.00 10.41 H new ATOM 0 HG22 VAL A 8 -4.603 -0.181 -5.619 1.00 10.41 H new ATOM 0 HG23 VAL A 8 -6.375 -0.026 -5.586 1.00 10.41 H new ATOM 117 N LEU A 9 -6.454 -0.598 -8.093 1.00 74.03 N ATOM 118 CA LEU A 9 -7.422 0.230 -8.804 1.00 75.23 C ATOM 119 C LEU A 9 -7.928 -0.478 -10.057 1.00 71.03 C ATOM 120 O LEU A 9 -9.094 -0.344 -10.432 1.00 65.32 O ATOM 121 CB LEU A 9 -6.795 1.573 -9.182 1.00 20.14 C ATOM 122 CG LEU A 9 -7.215 2.772 -8.331 1.00 40.44 C ATOM 123 CD1 LEU A 9 -7.157 2.425 -6.852 1.00 71.40 C ATOM 124 CD2 LEU A 9 -6.333 3.975 -8.633 1.00 41.13 C ATOM 0 H LEU A 9 -5.487 -0.284 -8.179 1.00 74.03 H new ATOM 0 HA LEU A 9 -8.269 0.405 -8.141 1.00 75.23 H new ATOM 0 HB2 LEU A 9 -5.711 1.474 -9.125 1.00 20.14 H new ATOM 0 HB3 LEU A 9 -7.041 1.787 -10.222 1.00 20.14 H new ATOM 0 HG LEU A 9 -8.244 3.028 -8.582 1.00 40.44 H new ATOM 0 HD11 LEU A 9 -7.459 3.291 -6.263 1.00 71.40 H new ATOM 0 HD12 LEU A 9 -7.831 1.593 -6.647 1.00 71.40 H new ATOM 0 HD13 LEU A 9 -6.139 2.142 -6.584 1.00 71.40 H new ATOM 0 HD21 LEU A 9 -6.646 4.819 -8.019 1.00 41.13 H new ATOM 0 HD22 LEU A 9 -5.294 3.730 -8.411 1.00 41.13 H new ATOM 0 HD23 LEU A 9 -6.426 4.239 -9.686 1.00 41.13 H new ATOM 136 N THR A 10 -7.044 -1.234 -10.701 1.00 72.21 N ATOM 137 CA THR A 10 -7.401 -1.964 -11.911 1.00 65.30 C ATOM 138 C THR A 10 -8.170 -3.238 -11.578 1.00 43.33 C ATOM 139 O THR A 10 -9.045 -3.662 -12.333 1.00 34.20 O ATOM 140 CB THR A 10 -6.151 -2.333 -12.733 1.00 52.33 C ATOM 141 OG1 THR A 10 -5.084 -2.716 -11.858 1.00 53.25 O ATOM 142 CG2 THR A 10 -5.709 -1.163 -13.599 1.00 3.41 C ATOM 0 H THR A 10 -6.076 -1.357 -10.405 1.00 72.21 H new ATOM 0 HA THR A 10 -8.035 -1.304 -12.503 1.00 65.30 H new ATOM 0 HB THR A 10 -6.405 -3.170 -13.383 1.00 52.33 H new ATOM 0 HG1 THR A 10 -5.455 -3.028 -11.006 1.00 53.25 H new ATOM 0 HG21 THR A 10 -4.825 -1.447 -14.170 1.00 3.41 H new ATOM 0 HG22 THR A 10 -6.513 -0.893 -14.284 1.00 3.41 H new ATOM 0 HG23 THR A 10 -5.472 -0.309 -12.964 1.00 3.41 H new ATOM 150 N THR A 11 -7.838 -3.844 -10.443 1.00 20.42 N ATOM 151 CA THR A 11 -8.497 -5.070 -10.010 1.00 73.12 C ATOM 152 C THR A 11 -9.788 -4.764 -9.259 1.00 71.41 C ATOM 153 O THR A 11 -10.735 -5.550 -9.287 1.00 2.51 O ATOM 154 CB THR A 11 -7.578 -5.914 -9.107 1.00 13.44 C ATOM 155 OG1 THR A 11 -8.064 -7.259 -9.033 1.00 41.32 O ATOM 156 CG2 THR A 11 -7.501 -5.320 -7.708 1.00 54.21 C ATOM 0 H THR A 11 -7.116 -3.506 -9.806 1.00 20.42 H new ATOM 0 HA THR A 11 -8.730 -5.639 -10.910 1.00 73.12 H new ATOM 0 HB THR A 11 -6.578 -5.913 -9.541 1.00 13.44 H new ATOM 0 HG1 THR A 11 -7.473 -7.789 -8.458 1.00 41.32 H new ATOM 0 HG21 THR A 11 -6.847 -5.933 -7.088 1.00 54.21 H new ATOM 0 HG22 THR A 11 -7.103 -4.307 -7.764 1.00 54.21 H new ATOM 0 HG23 THR A 11 -8.498 -5.295 -7.268 1.00 54.21 H new ATOM 164 N GLY A 12 -9.819 -3.617 -8.588 1.00 15.10 N ATOM 165 CA GLY A 12 -11.000 -3.228 -7.839 1.00 0.31 C ATOM 166 C GLY A 12 -12.121 -2.740 -8.735 1.00 61.44 C ATOM 167 O GLY A 12 -13.282 -2.701 -8.325 1.00 43.02 O ATOM 0 H GLY A 12 -9.048 -2.950 -8.549 1.00 15.10 H new ATOM 0 HA2 GLY A 12 -11.351 -4.078 -7.253 1.00 0.31 H new ATOM 0 HA3 GLY A 12 -10.735 -2.441 -7.132 1.00 0.31 H new ATOM 171 N LEU A 13 -11.775 -2.366 -9.962 1.00 62.42 N ATOM 172 CA LEU A 13 -12.761 -1.877 -10.920 1.00 22.13 C ATOM 173 C LEU A 13 -13.766 -2.969 -11.273 1.00 3.04 C ATOM 174 O LEU A 13 -14.974 -2.817 -11.090 1.00 62.42 O ATOM 175 CB LEU A 13 -12.066 -1.379 -12.188 1.00 4.32 C ATOM 176 CG LEU A 13 -12.861 -1.514 -13.487 1.00 11.13 C ATOM 177 CD1 LEU A 13 -14.138 -0.690 -13.419 1.00 64.10 C ATOM 178 CD2 LEU A 13 -12.014 -1.091 -14.678 1.00 4.13 C ATOM 0 H LEU A 13 -10.819 -2.392 -10.317 1.00 62.42 H new ATOM 0 HA LEU A 13 -13.299 -1.049 -10.459 1.00 22.13 H new ATOM 0 HB2 LEU A 13 -11.811 -0.328 -12.049 1.00 4.32 H new ATOM 0 HB3 LEU A 13 -11.128 -1.923 -12.301 1.00 4.32 H new ATOM 0 HG LEU A 13 -13.135 -2.561 -13.616 1.00 11.13 H new ATOM 0 HD11 LEU A 13 -14.691 -0.798 -14.352 1.00 64.10 H new ATOM 0 HD12 LEU A 13 -14.753 -1.040 -12.590 1.00 64.10 H new ATOM 0 HD13 LEU A 13 -13.886 0.359 -13.266 1.00 64.10 H new ATOM 0 HD21 LEU A 13 -12.596 -1.194 -15.594 1.00 4.13 H new ATOM 0 HD22 LEU A 13 -11.709 -0.052 -14.557 1.00 4.13 H new ATOM 0 HD23 LEU A 13 -11.129 -1.724 -14.738 1.00 4.13 H new ATOM 190 N PRO A 14 -13.257 -4.098 -11.788 1.00 43.33 N ATOM 191 CA PRO A 14 -14.092 -5.239 -12.175 1.00 12.52 C ATOM 192 C PRO A 14 -14.699 -5.947 -10.969 1.00 34.30 C ATOM 193 O PRO A 14 -15.750 -6.580 -11.073 1.00 40.30 O ATOM 194 CB PRO A 14 -13.114 -6.164 -12.902 1.00 60.25 C ATOM 195 CG PRO A 14 -11.777 -5.818 -12.343 1.00 34.12 C ATOM 196 CD PRO A 14 -11.826 -4.347 -12.033 1.00 73.42 C ATOM 0 HA PRO A 14 -14.943 -4.934 -12.784 1.00 12.52 H new ATOM 0 HB2 PRO A 14 -13.357 -7.212 -12.727 1.00 60.25 H new ATOM 0 HB3 PRO A 14 -13.146 -6.005 -13.980 1.00 60.25 H new ATOM 0 HG2 PRO A 14 -11.567 -6.399 -11.445 1.00 34.12 H new ATOM 0 HG3 PRO A 14 -10.985 -6.040 -13.059 1.00 34.12 H new ATOM 0 HD2 PRO A 14 -11.220 -4.100 -11.161 1.00 73.42 H new ATOM 0 HD3 PRO A 14 -11.450 -3.749 -12.863 1.00 73.42 H new ATOM 204 N ALA A 15 -14.032 -5.837 -9.825 1.00 45.13 N ATOM 205 CA ALA A 15 -14.507 -6.465 -8.599 1.00 73.31 C ATOM 206 C ALA A 15 -15.555 -5.599 -7.909 1.00 54.12 C ATOM 207 O ALA A 15 -16.418 -6.105 -7.190 1.00 11.52 O ATOM 208 CB ALA A 15 -13.342 -6.737 -7.659 1.00 13.01 C ATOM 0 H ALA A 15 -13.160 -5.318 -9.722 1.00 45.13 H new ATOM 0 HA ALA A 15 -14.974 -7.413 -8.864 1.00 73.31 H new ATOM 0 HB1 ALA A 15 -13.712 -7.206 -6.747 1.00 13.01 H new ATOM 0 HB2 ALA A 15 -12.629 -7.402 -8.146 1.00 13.01 H new ATOM 0 HB3 ALA A 15 -12.849 -5.797 -7.409 1.00 13.01 H new ATOM 214 N LEU A 16 -15.475 -4.292 -8.132 1.00 12.32 N ATOM 215 CA LEU A 16 -16.417 -3.354 -7.531 1.00 12.05 C ATOM 216 C LEU A 16 -17.844 -3.653 -7.978 1.00 73.51 C ATOM 217 O LEU A 16 -18.714 -3.946 -7.157 1.00 70.20 O ATOM 218 CB LEU A 16 -16.045 -1.918 -7.902 1.00 42.43 C ATOM 219 CG LEU A 16 -17.069 -0.843 -7.536 1.00 5.42 C ATOM 220 CD1 LEU A 16 -16.416 0.259 -6.715 1.00 24.41 C ATOM 221 CD2 LEU A 16 -17.709 -0.267 -8.790 1.00 53.42 C ATOM 0 H LEU A 16 -14.768 -3.858 -8.725 1.00 12.32 H new ATOM 0 HA LEU A 16 -16.364 -3.468 -6.448 1.00 12.05 H new ATOM 0 HB2 LEU A 16 -15.100 -1.672 -7.417 1.00 42.43 H new ATOM 0 HB3 LEU A 16 -15.872 -1.875 -8.977 1.00 42.43 H new ATOM 0 HG LEU A 16 -17.851 -1.304 -6.932 1.00 5.42 H new ATOM 0 HD11 LEU A 16 -17.160 1.015 -6.464 1.00 24.41 H new ATOM 0 HD12 LEU A 16 -16.006 -0.165 -5.798 1.00 24.41 H new ATOM 0 HD13 LEU A 16 -15.614 0.717 -7.294 1.00 24.41 H new ATOM 0 HD21 LEU A 16 -18.435 0.496 -8.510 1.00 53.42 H new ATOM 0 HD22 LEU A 16 -16.939 0.178 -9.420 1.00 53.42 H new ATOM 0 HD23 LEU A 16 -18.212 -1.062 -9.340 1.00 53.42 H new ATOM 233 N ILE A 17 -18.077 -3.580 -9.284 1.00 62.22 N ATOM 234 CA ILE A 17 -19.397 -3.847 -9.841 1.00 14.24 C ATOM 235 C ILE A 17 -19.749 -5.327 -9.736 1.00 55.21 C ATOM 236 O ILE A 17 -20.920 -5.690 -9.620 1.00 23.33 O ATOM 237 CB ILE A 17 -19.485 -3.413 -11.316 1.00 1.23 C ATOM 238 CG1 ILE A 17 -18.777 -4.431 -12.212 1.00 41.43 C ATOM 239 CG2 ILE A 17 -18.881 -2.028 -11.497 1.00 61.32 C ATOM 240 CD1 ILE A 17 -17.269 -4.384 -12.105 1.00 63.13 C ATOM 0 H ILE A 17 -17.368 -3.338 -9.976 1.00 62.22 H new ATOM 0 HA ILE A 17 -20.109 -3.264 -9.257 1.00 14.24 H new ATOM 0 HB ILE A 17 -20.535 -3.370 -11.606 1.00 1.23 H new ATOM 0 HG12 ILE A 17 -19.121 -5.432 -11.952 1.00 41.43 H new ATOM 0 HG13 ILE A 17 -19.065 -4.254 -13.248 1.00 41.43 H new ATOM 0 HG21 ILE A 17 -18.950 -1.735 -12.545 1.00 61.32 H new ATOM 0 HG22 ILE A 17 -19.425 -1.311 -10.883 1.00 61.32 H new ATOM 0 HG23 ILE A 17 -17.834 -2.045 -11.194 1.00 61.32 H new ATOM 0 HD11 ILE A 17 -16.834 -5.132 -12.767 1.00 63.13 H new ATOM 0 HD12 ILE A 17 -16.914 -3.394 -12.393 1.00 63.13 H new ATOM 0 HD13 ILE A 17 -16.971 -4.591 -11.077 1.00 63.13 H new ATOM 252 N SER A 18 -18.728 -6.177 -9.777 1.00 13.34 N ATOM 253 CA SER A 18 -18.930 -7.618 -9.688 1.00 65.34 C ATOM 254 C SER A 18 -19.652 -7.988 -8.397 1.00 14.23 C ATOM 255 O SER A 18 -20.390 -8.972 -8.345 1.00 55.34 O ATOM 256 CB SER A 18 -17.587 -8.347 -9.761 1.00 64.42 C ATOM 257 OG SER A 18 -17.718 -9.700 -9.360 1.00 33.11 O ATOM 0 H SER A 18 -17.753 -5.893 -9.871 1.00 13.34 H new ATOM 0 HA SER A 18 -19.550 -7.925 -10.530 1.00 65.34 H new ATOM 0 HB2 SER A 18 -17.200 -8.302 -10.779 1.00 64.42 H new ATOM 0 HB3 SER A 18 -16.861 -7.844 -9.122 1.00 64.42 H new ATOM 0 HG SER A 18 -16.846 -10.144 -9.417 1.00 33.11 H new ATOM 263 N TRP A 19 -19.434 -7.192 -7.356 1.00 73.01 N ATOM 264 CA TRP A 19 -20.064 -7.435 -6.063 1.00 55.33 C ATOM 265 C TRP A 19 -21.581 -7.309 -6.165 1.00 4.04 C ATOM 266 O TRP A 19 -22.316 -8.193 -5.725 1.00 13.14 O ATOM 267 CB TRP A 19 -19.528 -6.454 -5.019 1.00 63.31 C ATOM 268 CG TRP A 19 -20.060 -6.704 -3.641 1.00 20.44 C ATOM 269 CD1 TRP A 19 -21.263 -6.296 -3.140 1.00 52.10 C ATOM 270 CD2 TRP A 19 -19.406 -7.418 -2.586 1.00 21.12 C ATOM 271 NE1 TRP A 19 -21.396 -6.713 -1.837 1.00 54.35 N ATOM 272 CE2 TRP A 19 -20.271 -7.404 -1.474 1.00 50.12 C ATOM 273 CE3 TRP A 19 -18.175 -8.070 -2.473 1.00 2.54 C ATOM 274 CZ2 TRP A 19 -19.942 -8.015 -0.267 1.00 43.22 C ATOM 275 CZ3 TRP A 19 -17.849 -8.675 -1.274 1.00 33.11 C ATOM 276 CH2 TRP A 19 -18.730 -8.645 -0.184 1.00 61.24 C ATOM 0 H TRP A 19 -18.826 -6.373 -7.382 1.00 73.01 H new ATOM 0 HA TRP A 19 -19.822 -8.452 -5.754 1.00 55.33 H new ATOM 0 HB2 TRP A 19 -18.440 -6.516 -4.997 1.00 63.31 H new ATOM 0 HB3 TRP A 19 -19.783 -5.438 -5.321 1.00 63.31 H new ATOM 0 HD1 TRP A 19 -22.002 -5.729 -3.687 1.00 52.10 H new ATOM 0 HE1 TRP A 19 -22.202 -6.536 -1.238 1.00 54.35 H new ATOM 0 HE3 TRP A 19 -17.491 -8.101 -3.308 1.00 2.54 H new ATOM 0 HZ2 TRP A 19 -20.619 -7.993 0.574 1.00 43.22 H new ATOM 0 HZ3 TRP A 19 -16.899 -9.180 -1.175 1.00 33.11 H new ATOM 0 HH2 TRP A 19 -18.447 -9.129 0.739 1.00 61.24 H new ATOM 287 N ILE A 20 -22.041 -6.207 -6.746 1.00 40.34 N ATOM 288 CA ILE A 20 -23.470 -5.968 -6.906 1.00 0.41 C ATOM 289 C ILE A 20 -24.056 -6.852 -8.001 1.00 54.21 C ATOM 290 O ILE A 20 -25.219 -7.253 -7.935 1.00 44.13 O ATOM 291 CB ILE A 20 -23.760 -4.493 -7.242 1.00 41.23 C ATOM 292 CG1 ILE A 20 -25.262 -4.277 -7.438 1.00 30.52 C ATOM 293 CG2 ILE A 20 -22.993 -4.073 -8.487 1.00 5.31 C ATOM 294 CD1 ILE A 20 -25.653 -2.821 -7.560 1.00 22.24 C ATOM 0 H ILE A 20 -21.445 -5.465 -7.114 1.00 40.34 H new ATOM 0 HA ILE A 20 -23.940 -6.214 -5.954 1.00 0.41 H new ATOM 0 HB ILE A 20 -23.429 -3.874 -6.408 1.00 41.23 H new ATOM 0 HG12 ILE A 20 -25.583 -4.807 -8.335 1.00 30.52 H new ATOM 0 HG13 ILE A 20 -25.797 -4.719 -6.598 1.00 30.52 H new ATOM 0 HG21 ILE A 20 -23.208 -3.028 -8.712 1.00 5.31 H new ATOM 0 HG22 ILE A 20 -21.924 -4.194 -8.314 1.00 5.31 H new ATOM 0 HG23 ILE A 20 -23.297 -4.695 -9.329 1.00 5.31 H new ATOM 0 HD11 ILE A 20 -26.732 -2.744 -7.697 1.00 22.24 H new ATOM 0 HD12 ILE A 20 -25.363 -2.289 -6.654 1.00 22.24 H new ATOM 0 HD13 ILE A 20 -25.146 -2.379 -8.418 1.00 22.24 H new ATOM 306 N LYS A 21 -23.244 -7.154 -9.008 1.00 61.31 N ATOM 307 CA LYS A 21 -23.680 -7.994 -10.118 1.00 25.25 C ATOM 308 C LYS A 21 -24.051 -9.391 -9.629 1.00 41.25 C ATOM 309 O LYS A 21 -25.151 -9.878 -9.891 1.00 41.23 O ATOM 310 CB LYS A 21 -22.578 -8.088 -11.176 1.00 31.42 C ATOM 311 CG LYS A 21 -22.474 -6.855 -12.056 1.00 63.25 C ATOM 312 CD LYS A 21 -23.779 -6.577 -12.784 1.00 23.34 C ATOM 313 CE LYS A 21 -23.537 -5.890 -14.119 1.00 32.01 C ATOM 314 NZ LYS A 21 -24.593 -4.885 -14.425 1.00 30.35 N ATOM 0 H LYS A 21 -22.280 -6.830 -9.079 1.00 61.31 H new ATOM 0 HA LYS A 21 -24.564 -7.537 -10.563 1.00 25.25 H new ATOM 0 HB2 LYS A 21 -21.622 -8.251 -10.679 1.00 31.42 H new ATOM 0 HB3 LYS A 21 -22.763 -8.959 -11.805 1.00 31.42 H new ATOM 0 HG2 LYS A 21 -22.206 -5.993 -11.445 1.00 63.25 H new ATOM 0 HG3 LYS A 21 -21.673 -6.992 -12.783 1.00 63.25 H new ATOM 0 HD2 LYS A 21 -24.313 -7.513 -12.947 1.00 23.34 H new ATOM 0 HD3 LYS A 21 -24.418 -5.950 -12.162 1.00 23.34 H new ATOM 0 HE2 LYS A 21 -22.563 -5.401 -14.104 1.00 32.01 H new ATOM 0 HE3 LYS A 21 -23.506 -6.637 -14.912 1.00 32.01 H new ATOM 0 HZ1 LYS A 21 -24.392 -4.439 -15.343 1.00 30.35 H new ATOM 0 HZ2 LYS A 21 -25.519 -5.356 -14.464 1.00 30.35 H new ATOM 0 HZ3 LYS A 21 -24.606 -4.157 -13.682 1.00 30.35 H new ATOM 328 N ARG A 22 -23.128 -10.029 -8.918 1.00 65.11 N ATOM 329 CA ARG A 22 -23.359 -11.370 -8.393 1.00 42.44 C ATOM 330 C ARG A 22 -24.620 -11.407 -7.536 1.00 31.55 C ATOM 331 O ARG A 22 -25.266 -12.448 -7.407 1.00 50.32 O ATOM 332 CB ARG A 22 -22.155 -11.833 -7.570 1.00 53.24 C ATOM 333 CG ARG A 22 -21.902 -10.988 -6.332 1.00 75.05 C ATOM 334 CD ARG A 22 -21.052 -11.732 -5.315 1.00 11.24 C ATOM 335 NE ARG A 22 -19.631 -11.427 -5.461 1.00 14.21 N ATOM 336 CZ ARG A 22 -18.703 -11.816 -4.594 1.00 71.12 C ATOM 337 NH1 ARG A 22 -19.044 -12.522 -3.525 1.00 70.20 N ATOM 338 NH2 ARG A 22 -17.430 -11.499 -4.796 1.00 74.43 N ATOM 0 H ARG A 22 -22.213 -9.639 -8.692 1.00 65.11 H new ATOM 0 HA ARG A 22 -23.494 -12.046 -9.237 1.00 42.44 H new ATOM 0 HB2 ARG A 22 -22.309 -12.869 -7.267 1.00 53.24 H new ATOM 0 HB3 ARG A 22 -21.266 -11.814 -8.200 1.00 53.24 H new ATOM 0 HG2 ARG A 22 -21.403 -10.062 -6.618 1.00 75.05 H new ATOM 0 HG3 ARG A 22 -22.854 -10.710 -5.879 1.00 75.05 H new ATOM 0 HD2 ARG A 22 -21.378 -11.469 -4.309 1.00 11.24 H new ATOM 0 HD3 ARG A 22 -21.206 -12.805 -5.429 1.00 11.24 H new ATOM 0 HE ARG A 22 -19.335 -10.886 -6.273 1.00 14.21 H new ATOM 0 HH11 ARG A 22 -20.021 -12.768 -3.367 1.00 70.20 H new ATOM 0 HH12 ARG A 22 -18.329 -12.819 -2.861 1.00 70.20 H new ATOM 0 HH21 ARG A 22 -17.164 -10.956 -5.618 1.00 74.43 H new ATOM 0 HH22 ARG A 22 -16.718 -11.798 -4.130 1.00 74.43 H new ATOM 352 N LYS A 23 -24.965 -10.266 -6.949 1.00 71.12 N ATOM 353 CA LYS A 23 -26.149 -10.167 -6.104 1.00 1.12 C ATOM 354 C LYS A 23 -27.378 -10.716 -6.822 1.00 2.51 C ATOM 355 O LYS A 23 -28.125 -11.520 -6.266 1.00 33.40 O ATOM 356 CB LYS A 23 -26.390 -8.711 -5.697 1.00 71.44 C ATOM 357 CG LYS A 23 -27.351 -8.557 -4.531 1.00 43.31 C ATOM 358 CD LYS A 23 -26.987 -7.364 -3.663 1.00 5.00 C ATOM 359 CE LYS A 23 -27.307 -6.050 -4.359 1.00 10.15 C ATOM 360 NZ LYS A 23 -28.747 -5.954 -4.727 1.00 63.11 N ATOM 0 H LYS A 23 -24.441 -9.396 -7.043 1.00 71.12 H new ATOM 0 HA LYS A 23 -25.977 -10.764 -5.209 1.00 1.12 H new ATOM 0 HB2 LYS A 23 -25.436 -8.253 -5.434 1.00 71.44 H new ATOM 0 HB3 LYS A 23 -26.781 -8.163 -6.554 1.00 71.44 H new ATOM 0 HG2 LYS A 23 -28.366 -8.437 -4.909 1.00 43.31 H new ATOM 0 HG3 LYS A 23 -27.340 -9.464 -3.927 1.00 43.31 H new ATOM 0 HD2 LYS A 23 -27.531 -7.419 -2.720 1.00 5.00 H new ATOM 0 HD3 LYS A 23 -25.925 -7.399 -3.421 1.00 5.00 H new ATOM 0 HE2 LYS A 23 -27.043 -5.219 -3.705 1.00 10.15 H new ATOM 0 HE3 LYS A 23 -26.696 -5.956 -5.257 1.00 10.15 H new ATOM 0 HZ1 LYS A 23 -29.009 -4.955 -4.846 1.00 63.11 H new ATOM 0 HZ2 LYS A 23 -28.912 -6.464 -5.618 1.00 63.11 H new ATOM 0 HZ3 LYS A 23 -29.327 -6.377 -3.974 1.00 63.11 H new