USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00633 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -138:sc= 0.115 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N LEU A 5 -17.815 -3.487 0.177 1.00 10.00 N ATOM 57 CA LEU A 5 -17.034 -2.450 0.920 1.00 10.00 C ATOM 58 C LEU A 5 -15.828 -2.003 0.081 1.00 10.00 C ATOM 59 O LEU A 5 -14.697 -2.070 0.514 1.00 10.00 O ATOM 60 CB LEU A 5 -16.584 -3.147 2.211 1.00 10.00 C ATOM 61 CG LEU A 5 -17.811 -3.555 3.035 1.00 10.00 C ATOM 62 CD1 LEU A 5 -17.823 -5.074 3.220 1.00 10.00 C ATOM 63 CD2 LEU A 5 -17.753 -2.877 4.406 1.00 10.00 C ATOM 0 HA LEU A 5 -17.617 -1.553 1.131 1.00 10.00 H new ATOM 0 HB2 LEU A 5 -15.987 -4.027 1.971 1.00 10.00 H new ATOM 0 HB3 LEU A 5 -15.949 -2.479 2.793 1.00 10.00 H new ATOM 0 HG LEU A 5 -18.716 -3.246 2.513 1.00 10.00 H new ATOM 0 HD11 LEU A 5 -18.696 -5.362 3.806 1.00 10.00 H new ATOM 0 HD12 LEU A 5 -17.864 -5.559 2.245 1.00 10.00 H new ATOM 0 HD13 LEU A 5 -16.917 -5.384 3.741 1.00 10.00 H new ATOM 0 HD21 LEU A 5 -18.625 -3.167 4.992 1.00 10.00 H new ATOM 0 HD22 LEU A 5 -16.847 -3.186 4.927 1.00 10.00 H new ATOM 0 HD23 LEU A 5 -17.746 -1.795 4.277 1.00 10.00 H new ATOM 75 N ARG A 6 -16.069 -1.544 -1.124 1.00 10.00 N ATOM 76 CA ARG A 6 -14.946 -1.087 -2.002 1.00 10.00 C ATOM 77 C ARG A 6 -14.131 0.004 -1.297 1.00 10.00 C ATOM 78 O ARG A 6 -12.924 -0.071 -1.229 1.00 10.00 O ATOM 79 CB ARG A 6 -15.627 -0.534 -3.257 1.00 10.00 C ATOM 80 CG ARG A 6 -14.567 -0.130 -4.286 1.00 10.00 C ATOM 81 CD ARG A 6 -15.200 0.782 -5.340 1.00 10.00 C ATOM 82 NE ARG A 6 -15.412 2.092 -4.653 1.00 10.00 N ATOM 83 CZ ARG A 6 -16.189 2.998 -5.193 1.00 10.00 C ATOM 84 NH1 ARG A 6 -16.054 3.308 -6.459 1.00 10.00 N ATOM 85 NH2 ARG A 6 -17.097 3.596 -4.467 1.00 10.00 N ATOM 0 H ARG A 6 -16.998 -1.466 -1.538 1.00 10.00 H new ATOM 0 HA ARG A 6 -14.250 -1.892 -2.240 1.00 10.00 H new ATOM 0 HB2 ARG A 6 -16.292 -1.286 -3.682 1.00 10.00 H new ATOM 0 HB3 ARG A 6 -16.243 0.327 -2.998 1.00 10.00 H new ATOM 0 HG2 ARG A 6 -13.743 0.385 -3.792 1.00 10.00 H new ATOM 0 HG3 ARG A 6 -14.149 -1.018 -4.761 1.00 10.00 H new ATOM 0 HD2 ARG A 6 -14.548 0.893 -6.206 1.00 10.00 H new ATOM 0 HD3 ARG A 6 -16.142 0.370 -5.701 1.00 10.00 H new ATOM 0 HE ARG A 6 -14.951 2.281 -3.763 1.00 10.00 H new ATOM 0 HH11 ARG A 6 -15.344 2.844 -7.025 1.00 10.00 H new ATOM 0 HH12 ARG A 6 -16.659 4.014 -6.879 1.00 10.00 H new ATOM 0 HH21 ARG A 6 -17.200 3.357 -3.481 1.00 10.00 H new ATOM 0 HH22 ARG A 6 -17.702 4.302 -4.887 1.00 10.00 H new ATOM 99 N ASP A 7 -14.785 1.010 -0.765 1.00 10.00 N ATOM 100 CA ASP A 7 -14.045 2.104 -0.055 1.00 10.00 C ATOM 101 C ASP A 7 -13.278 1.546 1.153 1.00 10.00 C ATOM 102 O ASP A 7 -12.266 2.088 1.554 1.00 10.00 O ATOM 103 CB ASP A 7 -15.126 3.090 0.402 1.00 10.00 C ATOM 104 CG ASP A 7 -15.337 4.151 -0.680 1.00 10.00 C ATOM 105 OD1 ASP A 7 -15.959 3.832 -1.683 1.00 10.00 O ATOM 106 OD2 ASP A 7 -14.871 5.262 -0.490 1.00 10.00 O ATOM 0 H ASP A 7 -15.799 1.121 -0.791 1.00 10.00 H new ATOM 0 HA ASP A 7 -13.306 2.579 -0.701 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -16.059 2.560 0.594 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -14.830 3.563 1.338 1.00 10.00 H new ATOM 111 N ILE A 8 -13.751 0.463 1.732 1.00 10.00 N ATOM 112 CA ILE A 8 -13.050 -0.141 2.913 1.00 10.00 C ATOM 113 C ILE A 8 -11.587 -0.469 2.571 1.00 10.00 C ATOM 114 O ILE A 8 -10.721 -0.419 3.424 1.00 10.00 O ATOM 115 CB ILE A 8 -13.847 -1.423 3.228 1.00 10.00 C ATOM 116 CG1 ILE A 8 -14.069 -1.551 4.737 1.00 10.00 C ATOM 117 CG2 ILE A 8 -13.104 -2.673 2.732 1.00 10.00 C ATOM 118 CD1 ILE A 8 -12.751 -1.344 5.489 1.00 10.00 C ATOM 0 H ILE A 8 -14.594 -0.029 1.436 1.00 10.00 H new ATOM 0 HA ILE A 8 -13.015 0.538 3.765 1.00 10.00 H new ATOM 0 HB ILE A 8 -14.805 -1.349 2.714 1.00 10.00 H new ATOM 0 HG12 ILE A 8 -14.803 -0.816 5.067 1.00 10.00 H new ATOM 0 HG13 ILE A 8 -14.477 -2.535 4.969 1.00 10.00 H new ATOM 0 HG21 ILE A 8 -13.689 -3.562 2.968 1.00 10.00 H new ATOM 0 HG22 ILE A 8 -12.962 -2.608 1.653 1.00 10.00 H new ATOM 0 HG23 ILE A 8 -12.133 -2.738 3.223 1.00 10.00 H new ATOM 0 HD11 ILE A 8 -12.925 -1.438 6.561 1.00 10.00 H new ATOM 0 HD12 ILE A 8 -12.029 -2.096 5.171 1.00 10.00 H new ATOM 0 HD13 ILE A 8 -12.360 -0.350 5.271 1.00 10.00 H new ATOM 130 N TRP A 9 -11.306 -0.813 1.334 1.00 10.00 N ATOM 131 CA TRP A 9 -9.900 -1.153 0.960 1.00 10.00 C ATOM 132 C TRP A 9 -8.993 0.090 1.019 1.00 10.00 C ATOM 133 O TRP A 9 -7.783 -0.022 1.003 1.00 10.00 O ATOM 134 CB TRP A 9 -9.979 -1.771 -0.454 1.00 10.00 C ATOM 135 CG TRP A 9 -9.898 -0.741 -1.554 1.00 10.00 C ATOM 136 CD1 TRP A 9 -10.335 0.541 -1.490 1.00 10.00 C ATOM 137 CD2 TRP A 9 -9.366 -0.914 -2.900 1.00 10.00 C ATOM 138 NE1 TRP A 9 -10.087 1.163 -2.700 1.00 10.00 N ATOM 139 CE2 TRP A 9 -9.492 0.308 -3.601 1.00 10.00 C ATOM 140 CE3 TRP A 9 -8.784 -2.004 -3.569 1.00 10.00 C ATOM 141 CZ2 TRP A 9 -9.056 0.443 -4.920 1.00 10.00 C ATOM 142 CZ3 TRP A 9 -8.346 -1.874 -4.897 1.00 10.00 C ATOM 143 CH2 TRP A 9 -8.481 -0.652 -5.571 1.00 10.00 C ATOM 0 H TRP A 9 -11.985 -0.872 0.576 1.00 10.00 H new ATOM 0 HA TRP A 9 -9.451 -1.860 1.658 1.00 10.00 H new ATOM 0 HB2 TRP A 9 -9.168 -2.489 -0.576 1.00 10.00 H new ATOM 0 HB3 TRP A 9 -10.913 -2.325 -0.551 1.00 10.00 H new ATOM 0 HD1 TRP A 9 -10.802 1.002 -0.632 1.00 10.00 H new ATOM 0 HE1 TRP A 9 -10.317 2.136 -2.901 1.00 10.00 H new ATOM 0 HE3 TRP A 9 -8.673 -2.949 -3.058 1.00 10.00 H new ATOM 0 HZ2 TRP A 9 -9.162 1.387 -5.434 1.00 10.00 H new ATOM 0 HZ3 TRP A 9 -7.903 -2.720 -5.402 1.00 10.00 H new ATOM 0 HH2 TRP A 9 -8.141 -0.557 -6.592 1.00 10.00 H new ATOM 154 N ASP A 10 -9.567 1.268 1.123 1.00 10.00 N ATOM 155 CA ASP A 10 -8.741 2.504 1.219 1.00 10.00 C ATOM 156 C ASP A 10 -8.225 2.642 2.652 1.00 10.00 C ATOM 157 O ASP A 10 -7.120 3.088 2.883 1.00 10.00 O ATOM 158 CB ASP A 10 -9.691 3.651 0.869 1.00 10.00 C ATOM 159 CG ASP A 10 -8.884 4.925 0.617 1.00 10.00 C ATOM 160 OD1 ASP A 10 -8.430 5.103 -0.501 1.00 10.00 O ATOM 161 OD2 ASP A 10 -8.735 5.701 1.546 1.00 10.00 O ATOM 0 H ASP A 10 -10.575 1.421 1.145 1.00 10.00 H new ATOM 0 HA ASP A 10 -7.877 2.493 0.555 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -10.274 3.397 -0.016 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -10.399 3.811 1.682 1.00 10.00 H new ATOM 166 N TRP A 11 -9.020 2.238 3.616 1.00 10.00 N ATOM 167 CA TRP A 11 -8.583 2.316 5.043 1.00 10.00 C ATOM 168 C TRP A 11 -7.297 1.489 5.237 1.00 10.00 C ATOM 169 O TRP A 11 -6.467 1.812 6.066 1.00 10.00 O ATOM 170 CB TRP A 11 -9.780 1.759 5.850 1.00 10.00 C ATOM 171 CG TRP A 11 -9.362 0.653 6.776 1.00 10.00 C ATOM 172 CD1 TRP A 11 -9.726 -0.642 6.643 1.00 10.00 C ATOM 173 CD2 TRP A 11 -8.524 0.721 7.968 1.00 10.00 C ATOM 174 NE1 TRP A 11 -9.165 -1.374 7.672 1.00 10.00 N ATOM 175 CE2 TRP A 11 -8.414 -0.580 8.515 1.00 10.00 C ATOM 176 CE3 TRP A 11 -7.854 1.771 8.621 1.00 10.00 C ATOM 177 CZ2 TRP A 11 -7.668 -0.829 9.666 1.00 10.00 C ATOM 178 CZ3 TRP A 11 -7.101 1.523 9.779 1.00 10.00 C ATOM 179 CH2 TRP A 11 -7.008 0.225 10.301 1.00 10.00 C ATOM 0 H TRP A 11 -9.955 1.857 3.473 1.00 10.00 H new ATOM 0 HA TRP A 11 -8.336 3.326 5.370 1.00 10.00 H new ATOM 0 HB2 TRP A 11 -10.235 2.564 6.427 1.00 10.00 H new ATOM 0 HB3 TRP A 11 -10.541 1.390 5.163 1.00 10.00 H new ATOM 0 HD1 TRP A 11 -10.354 -1.040 5.859 1.00 10.00 H new ATOM 0 HE1 TRP A 11 -9.291 -2.379 7.794 1.00 10.00 H new ATOM 0 HE3 TRP A 11 -7.919 2.775 8.229 1.00 10.00 H new ATOM 0 HZ2 TRP A 11 -7.601 -1.831 10.064 1.00 10.00 H new ATOM 0 HZ3 TRP A 11 -6.590 2.337 10.271 1.00 10.00 H new ATOM 0 HH2 TRP A 11 -6.427 0.041 11.193 1.00 10.00 H new ATOM 190 N ILE A 12 -7.117 0.438 4.469 1.00 10.00 N ATOM 191 CA ILE A 12 -5.876 -0.386 4.605 1.00 10.00 C ATOM 192 C ILE A 12 -4.844 0.031 3.545 1.00 10.00 C ATOM 193 O ILE A 12 -3.661 0.093 3.818 1.00 10.00 O ATOM 194 CB ILE A 12 -6.328 -1.843 4.394 1.00 10.00 C ATOM 195 CG1 ILE A 12 -6.927 -2.394 5.695 1.00 10.00 C ATOM 196 CG2 ILE A 12 -5.134 -2.714 3.984 1.00 10.00 C ATOM 197 CD1 ILE A 12 -5.975 -2.129 6.868 1.00 10.00 C ATOM 0 H ILE A 12 -7.774 0.118 3.757 1.00 10.00 H new ATOM 0 HA ILE A 12 -5.398 -0.255 5.576 1.00 10.00 H new ATOM 0 HB ILE A 12 -7.079 -1.864 3.604 1.00 10.00 H new ATOM 0 HG12 ILE A 12 -7.892 -1.925 5.887 1.00 10.00 H new ATOM 0 HG13 ILE A 12 -7.106 -3.465 5.597 1.00 10.00 H new ATOM 0 HG21 ILE A 12 -5.467 -3.742 3.838 1.00 10.00 H new ATOM 0 HG22 ILE A 12 -4.709 -2.335 3.055 1.00 10.00 H new ATOM 0 HG23 ILE A 12 -4.377 -2.686 4.768 1.00 10.00 H new ATOM 0 HD11 ILE A 12 -6.410 -2.524 7.786 1.00 10.00 H new ATOM 0 HD12 ILE A 12 -5.020 -2.619 6.679 1.00 10.00 H new ATOM 0 HD13 ILE A 12 -5.818 -1.056 6.974 1.00 10.00 H new ATOM 209 N CYS A 13 -5.281 0.308 2.340 1.00 10.00 N ATOM 210 CA CYS A 13 -4.320 0.709 1.263 1.00 10.00 C ATOM 211 C CYS A 13 -3.756 2.116 1.517 1.00 10.00 C ATOM 212 O CYS A 13 -2.586 2.364 1.296 1.00 10.00 O ATOM 213 CB CYS A 13 -5.136 0.685 -0.033 1.00 10.00 C ATOM 214 SG CYS A 13 -4.029 0.901 -1.450 1.00 10.00 S ATOM 0 H CYS A 13 -6.260 0.274 2.055 1.00 10.00 H new ATOM 0 HA CYS A 13 -3.462 0.037 1.223 1.00 10.00 H new ATOM 0 HB2 CYS A 13 -5.674 -0.259 -0.119 1.00 10.00 H new ATOM 0 HB3 CYS A 13 -5.884 1.478 -0.019 1.00 10.00 H new ATOM 0 HG CYS A 13 -4.722 0.878 -2.550 1.00 10.00 H new ATOM 220 N GLU A 14 -4.572 3.035 1.973 1.00 10.00 N ATOM 221 CA GLU A 14 -4.072 4.424 2.233 1.00 10.00 C ATOM 222 C GLU A 14 -3.083 4.435 3.407 1.00 10.00 C ATOM 223 O GLU A 14 -2.091 5.140 3.381 1.00 10.00 O ATOM 224 CB GLU A 14 -5.318 5.247 2.574 1.00 10.00 C ATOM 225 CG GLU A 14 -4.998 6.741 2.459 1.00 10.00 C ATOM 226 CD GLU A 14 -5.924 7.386 1.426 1.00 10.00 C ATOM 227 OE1 GLU A 14 -5.729 7.138 0.246 1.00 10.00 O ATOM 228 OE2 GLU A 14 -6.810 8.120 1.831 1.00 10.00 O ATOM 0 H GLU A 14 -5.560 2.885 2.176 1.00 10.00 H new ATOM 0 HA GLU A 14 -3.540 4.828 1.372 1.00 10.00 H new ATOM 0 HB2 GLU A 14 -6.133 4.987 1.899 1.00 10.00 H new ATOM 0 HB3 GLU A 14 -5.654 5.014 3.584 1.00 10.00 H new ATOM 0 HG2 GLU A 14 -5.123 7.226 3.427 1.00 10.00 H new ATOM 0 HG3 GLU A 14 -3.957 6.879 2.166 1.00 10.00 H new ATOM 235 N VAL A 15 -3.345 3.664 4.434 1.00 10.00 N ATOM 236 CA VAL A 15 -2.418 3.635 5.610 1.00 10.00 C ATOM 237 C VAL A 15 -1.169 2.792 5.300 1.00 10.00 C ATOM 238 O VAL A 15 -0.104 3.040 5.834 1.00 10.00 O ATOM 239 CB VAL A 15 -3.231 3.003 6.749 1.00 10.00 C ATOM 240 CG1 VAL A 15 -2.336 2.802 7.976 1.00 10.00 C ATOM 241 CG2 VAL A 15 -4.396 3.926 7.123 1.00 10.00 C ATOM 0 H VAL A 15 -4.159 3.054 4.510 1.00 10.00 H new ATOM 0 HA VAL A 15 -2.061 4.632 5.870 1.00 10.00 H new ATOM 0 HB VAL A 15 -3.617 2.039 6.418 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -2.918 2.353 8.781 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -1.506 2.144 7.717 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -1.946 3.766 8.304 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -4.972 3.476 7.932 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -4.006 4.890 7.449 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -5.040 4.069 6.255 1.00 10.00 H new ATOM 251 N LEU A 16 -1.288 1.801 4.447 1.00 10.00 N ATOM 252 CA LEU A 16 -0.101 0.945 4.116 1.00 10.00 C ATOM 253 C LEU A 16 0.757 1.579 3.005 1.00 10.00 C ATOM 254 O LEU A 16 1.735 0.998 2.572 1.00 10.00 O ATOM 255 CB LEU A 16 -0.691 -0.387 3.641 1.00 10.00 C ATOM 256 CG LEU A 16 0.384 -1.479 3.696 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.034 -2.561 4.694 1.00 10.00 C ATOM 258 CD2 LEU A 16 0.552 -2.105 2.307 1.00 10.00 C ATOM 0 H LEU A 16 -2.152 1.548 3.967 1.00 10.00 H new ATOM 0 HA LEU A 16 0.557 0.825 4.977 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -1.538 -0.665 4.269 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.068 -0.286 2.623 1.00 10.00 H new ATOM 0 HG LEU A 16 1.329 -1.038 4.013 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.731 -3.336 4.732 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.151 -2.118 5.683 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -0.980 -3.000 4.379 1.00 10.00 H new ATOM 0 HD21 LEU A 16 1.316 -2.881 2.348 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.394 -2.544 1.989 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.853 -1.336 1.595 1.00 10.00 H new ATOM 270 N SER A 17 0.410 2.758 2.540 1.00 10.00 N ATOM 271 CA SER A 17 1.221 3.407 1.461 1.00 10.00 C ATOM 272 C SER A 17 2.599 3.812 1.999 1.00 10.00 C ATOM 273 O SER A 17 3.616 3.495 1.410 1.00 10.00 O ATOM 274 CB SER A 17 0.420 4.639 1.035 1.00 10.00 C ATOM 275 OG SER A 17 0.471 4.765 -0.379 1.00 10.00 O ATOM 0 H SER A 17 -0.396 3.295 2.860 1.00 10.00 H new ATOM 0 HA SER A 17 1.397 2.734 0.622 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.614 4.547 1.367 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.828 5.533 1.506 1.00 10.00 H new ATOM 0 HG SER A 17 -0.043 5.552 -0.656 1.00 10.00 H new ATOM 281 N ASP A 18 2.641 4.495 3.120 1.00 10.00 N ATOM 282 CA ASP A 18 3.960 4.902 3.700 1.00 10.00 C ATOM 283 C ASP A 18 4.797 3.651 3.993 1.00 10.00 C ATOM 284 O ASP A 18 5.994 3.628 3.776 1.00 10.00 O ATOM 285 CB ASP A 18 3.624 5.645 4.999 1.00 10.00 C ATOM 286 CG ASP A 18 4.832 6.475 5.442 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.722 5.910 6.057 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.845 7.661 5.160 1.00 10.00 O ATOM 0 H ASP A 18 1.823 4.786 3.655 1.00 10.00 H new ATOM 0 HA ASP A 18 4.537 5.531 3.022 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.761 6.293 4.847 1.00 10.00 H new ATOM 0 HB3 ASP A 18 3.354 4.932 5.778 1.00 10.00 H new ATOM 293 N PHE A 19 4.164 2.605 4.474 1.00 10.00 N ATOM 294 CA PHE A 19 4.902 1.339 4.776 1.00 10.00 C ATOM 295 C PHE A 19 5.463 0.725 3.483 1.00 10.00 C ATOM 296 O PHE A 19 6.527 0.132 3.484 1.00 10.00 O ATOM 297 CB PHE A 19 3.856 0.411 5.403 1.00 10.00 C ATOM 298 CG PHE A 19 4.546 -0.676 6.194 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.071 -0.394 7.462 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.658 -1.966 5.661 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.708 -1.402 8.196 1.00 10.00 C ATOM 302 CE2 PHE A 19 5.295 -2.973 6.396 1.00 10.00 C ATOM 303 CZ PHE A 19 5.820 -2.692 7.662 1.00 10.00 C ATOM 0 H PHE A 19 3.164 2.576 4.670 1.00 10.00 H new ATOM 0 HA PHE A 19 5.751 1.505 5.439 1.00 10.00 H new ATOM 0 HB2 PHE A 19 3.193 0.982 6.053 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.235 -0.031 4.624 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.984 0.601 7.873 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.253 -2.184 4.684 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.113 -1.185 9.173 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.381 -3.968 5.985 1.00 10.00 H new ATOM 0 HZ PHE A 19 6.312 -3.470 8.228 1.00 10.00 H new ATOM 313 N LYS A 20 4.759 0.866 2.382 1.00 10.00 N ATOM 314 CA LYS A 20 5.257 0.295 1.092 1.00 10.00 C ATOM 315 C LYS A 20 6.466 1.096 0.594 1.00 10.00 C ATOM 316 O LYS A 20 7.488 0.535 0.249 1.00 10.00 O ATOM 317 CB LYS A 20 4.083 0.422 0.116 1.00 10.00 C ATOM 318 CG LYS A 20 4.304 -0.512 -1.077 1.00 10.00 C ATOM 319 CD LYS A 20 2.992 -1.220 -1.422 1.00 10.00 C ATOM 320 CE LYS A 20 3.001 -1.629 -2.899 1.00 10.00 C ATOM 321 NZ LYS A 20 2.500 -0.434 -3.640 1.00 10.00 N ATOM 0 H LYS A 20 3.864 1.351 2.323 1.00 10.00 H new ATOM 0 HA LYS A 20 5.583 -0.740 1.196 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.149 0.171 0.620 1.00 10.00 H new ATOM 0 HB3 LYS A 20 3.992 1.452 -0.228 1.00 10.00 H new ATOM 0 HG2 LYS A 20 4.659 0.057 -1.936 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.074 -1.246 -0.840 1.00 10.00 H new ATOM 0 HD2 LYS A 20 2.865 -2.100 -0.791 1.00 10.00 H new ATOM 0 HD3 LYS A 20 2.148 -0.560 -1.222 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.004 -1.903 -3.226 1.00 10.00 H new ATOM 0 HE3 LYS A 20 2.362 -2.495 -3.071 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 2.479 -0.641 -4.659 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 1.540 -0.201 -3.314 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.131 0.374 -3.464 1.00 10.00 H new ATOM 335 N THR A 21 6.356 2.405 0.561 1.00 10.00 N ATOM 336 CA THR A 21 7.500 3.253 0.093 1.00 10.00 C ATOM 337 C THR A 21 8.753 2.954 0.928 1.00 10.00 C ATOM 338 O THR A 21 9.844 2.842 0.403 1.00 10.00 O ATOM 339 CB THR A 21 7.039 4.702 0.303 1.00 10.00 C ATOM 340 OG1 THR A 21 5.803 4.906 -0.370 1.00 10.00 O ATOM 341 CG2 THR A 21 8.086 5.667 -0.257 1.00 10.00 C ATOM 0 H THR A 21 5.522 2.922 0.838 1.00 10.00 H new ATOM 0 HA THR A 21 7.759 3.061 -0.948 1.00 10.00 H new ATOM 0 HB THR A 21 6.913 4.888 1.370 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.506 5.830 -0.236 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.753 6.694 -0.105 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.035 5.513 0.257 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.218 5.482 -1.323 1.00 10.00 H new ATOM 349 N TRP A 22 8.596 2.811 2.224 1.00 10.00 N ATOM 350 CA TRP A 22 9.768 2.502 3.101 1.00 10.00 C ATOM 351 C TRP A 22 10.369 1.141 2.712 1.00 10.00 C ATOM 352 O TRP A 22 11.573 0.992 2.614 1.00 10.00 O ATOM 353 CB TRP A 22 9.192 2.466 4.525 1.00 10.00 C ATOM 354 CG TRP A 22 10.211 1.924 5.479 1.00 10.00 C ATOM 355 CD1 TRP A 22 11.187 2.649 6.073 1.00 10.00 C ATOM 356 CD2 TRP A 22 10.368 0.558 5.957 1.00 10.00 C ATOM 357 NE1 TRP A 22 11.932 1.813 6.885 1.00 10.00 N ATOM 358 CE2 TRP A 22 11.467 0.514 6.847 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.670 -0.635 5.705 1.00 10.00 C ATOM 360 CZ2 TRP A 22 11.858 -0.675 7.466 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.061 -1.832 6.325 1.00 10.00 C ATOM 362 CH2 TRP A 22 11.151 -1.852 7.203 1.00 10.00 C ATOM 0 H TRP A 22 7.704 2.896 2.711 1.00 10.00 H new ATOM 0 HA TRP A 22 10.569 3.235 3.010 1.00 10.00 H new ATOM 0 HB2 TRP A 22 8.894 3.469 4.830 1.00 10.00 H new ATOM 0 HB3 TRP A 22 8.296 1.846 4.547 1.00 10.00 H new ATOM 0 HD1 TRP A 22 11.356 3.707 5.936 1.00 10.00 H new ATOM 0 HE1 TRP A 22 12.728 2.119 7.444 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.827 -0.631 5.030 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 12.700 -0.685 8.142 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.518 -2.743 6.123 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.446 -2.777 7.677 1.00 10.00 H new ATOM 373 N LEU A 23 9.536 0.153 2.483 1.00 10.00 N ATOM 374 CA LEU A 23 10.051 -1.199 2.093 1.00 10.00 C ATOM 375 C LEU A 23 10.615 -1.167 0.667 1.00 10.00 C ATOM 376 O LEU A 23 11.625 -1.782 0.381 1.00 10.00 O ATOM 377 CB LEU A 23 8.842 -2.136 2.170 1.00 10.00 C ATOM 378 CG LEU A 23 8.930 -2.975 3.447 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.575 -2.977 4.155 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.323 -4.411 3.093 1.00 10.00 C ATOM 0 H LEU A 23 8.521 0.225 2.549 1.00 10.00 H new ATOM 0 HA LEU A 23 10.859 -1.528 2.747 1.00 10.00 H new ATOM 0 HB2 LEU A 23 7.918 -1.557 2.165 1.00 10.00 H new ATOM 0 HB3 LEU A 23 8.816 -2.786 1.296 1.00 10.00 H new ATOM 0 HG LEU A 23 9.683 -2.546 4.108 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.640 -3.575 5.064 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.297 -1.955 4.412 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.820 -3.403 3.494 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.385 -5.006 4.004 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.573 -4.840 2.429 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.292 -4.410 2.593 1.00 10.00 H new ATOM 392 N LYS A 24 9.972 -0.451 -0.227 1.00 10.00 N ATOM 393 CA LYS A 24 10.472 -0.371 -1.637 1.00 10.00 C ATOM 394 C LYS A 24 11.885 0.229 -1.665 1.00 10.00 C ATOM 395 O LYS A 24 12.701 -0.134 -2.491 1.00 10.00 O ATOM 396 CB LYS A 24 9.482 0.544 -2.368 1.00 10.00 C ATOM 397 CG LYS A 24 9.463 0.198 -3.861 1.00 10.00 C ATOM 398 CD LYS A 24 10.030 1.369 -4.669 1.00 10.00 C ATOM 399 CE LYS A 24 10.375 0.894 -6.086 1.00 10.00 C ATOM 400 NZ LYS A 24 10.520 2.140 -6.895 1.00 10.00 N ATOM 0 H LYS A 24 9.122 0.081 -0.040 1.00 10.00 H new ATOM 0 HA LYS A 24 10.534 -1.353 -2.106 1.00 10.00 H new ATOM 0 HB2 LYS A 24 8.484 0.427 -1.945 1.00 10.00 H new ATOM 0 HB3 LYS A 24 9.767 1.587 -2.230 1.00 10.00 H new ATOM 0 HG2 LYS A 24 10.052 -0.701 -4.043 1.00 10.00 H new ATOM 0 HG3 LYS A 24 8.444 -0.018 -4.181 1.00 10.00 H new ATOM 0 HD2 LYS A 24 9.303 2.180 -4.713 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.920 1.765 -4.180 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.296 0.312 -6.092 1.00 10.00 H new ATOM 0 HE3 LYS A 24 9.590 0.253 -6.488 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 10.756 1.891 -7.877 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 9.626 2.671 -6.878 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.279 2.727 -6.495 1.00 10.00 H new ATOM 414 N ALA A 25 12.179 1.137 -0.764 1.00 10.00 N ATOM 415 CA ALA A 25 13.541 1.754 -0.731 1.00 10.00 C ATOM 416 C ALA A 25 14.545 0.782 -0.096 1.00 10.00 C ATOM 417 O ALA A 25 15.673 0.671 -0.536 1.00 10.00 O ATOM 418 CB ALA A 25 13.391 3.010 0.132 1.00 10.00 C ATOM 0 H ALA A 25 11.534 1.476 -0.051 1.00 10.00 H new ATOM 0 HA ALA A 25 13.911 1.990 -1.729 1.00 10.00 H new ATOM 0 HB1 ALA A 25 14.352 3.519 0.204 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.659 3.678 -0.322 1.00 10.00 H new ATOM 0 HB3 ALA A 25 13.055 2.728 1.130 1.00 10.00 H new ATOM 424 N LYS A 26 14.137 0.075 0.932 1.00 10.00 N ATOM 425 CA LYS A 26 15.061 -0.897 1.599 1.00 10.00 C ATOM 426 C LYS A 26 15.294 -2.120 0.698 1.00 10.00 C ATOM 427 O LYS A 26 16.366 -2.694 0.687 1.00 10.00 O ATOM 428 CB LYS A 26 14.343 -1.309 2.890 1.00 10.00 C ATOM 429 CG LYS A 26 15.376 -1.604 3.982 1.00 10.00 C ATOM 430 CD LYS A 26 14.801 -1.223 5.349 1.00 10.00 C ATOM 431 CE LYS A 26 15.947 -0.970 6.334 1.00 10.00 C ATOM 432 NZ LYS A 26 15.286 -0.681 7.640 1.00 10.00 N ATOM 0 H LYS A 26 13.203 0.130 1.338 1.00 10.00 H new ATOM 0 HA LYS A 26 16.040 -0.461 1.798 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.673 -0.513 3.215 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.727 -2.190 2.710 1.00 10.00 H new ATOM 0 HG2 LYS A 26 15.641 -2.661 3.970 1.00 10.00 H new ATOM 0 HG3 LYS A 26 16.291 -1.043 3.792 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.181 -0.331 5.259 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.158 -2.021 5.720 1.00 10.00 H new ATOM 0 HE2 LYS A 26 16.601 -1.839 6.408 1.00 10.00 H new ATOM 0 HE3 LYS A 26 16.565 -0.132 6.012 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.772 0.111 8.107 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 14.290 -0.429 7.477 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 15.335 -1.524 8.248 1.00 10.00 H new ATOM 446 N LEU A 27 14.296 -2.519 -0.056 1.00 10.00 N ATOM 447 CA LEU A 27 14.455 -3.703 -0.957 1.00 10.00 C ATOM 448 C LEU A 27 15.288 -3.341 -2.198 1.00 10.00 C ATOM 449 O LEU A 27 15.909 -4.196 -2.799 1.00 10.00 O ATOM 450 CB LEU A 27 13.029 -4.091 -1.364 1.00 10.00 C ATOM 451 CG LEU A 27 13.016 -5.530 -1.887 1.00 10.00 C ATOM 452 CD1 LEU A 27 12.945 -6.504 -0.708 1.00 10.00 C ATOM 453 CD2 LEU A 27 11.795 -5.734 -2.787 1.00 10.00 C ATOM 0 H LEU A 27 13.378 -2.075 -0.085 1.00 10.00 H new ATOM 0 HA LEU A 27 14.978 -4.520 -0.460 1.00 10.00 H new ATOM 0 HB2 LEU A 27 12.358 -3.998 -0.510 1.00 10.00 H new ATOM 0 HB3 LEU A 27 12.662 -3.411 -2.133 1.00 10.00 H new ATOM 0 HG LEU A 27 13.926 -5.715 -2.457 1.00 10.00 H new ATOM 0 HD11 LEU A 27 12.936 -7.528 -1.082 1.00 10.00 H new ATOM 0 HD12 LEU A 27 13.813 -6.360 -0.065 1.00 10.00 H new ATOM 0 HD13 LEU A 27 12.035 -6.318 -0.137 1.00 10.00 H new ATOM 0 HD21 LEU A 27 11.785 -6.758 -3.160 1.00 10.00 H new ATOM 0 HD22 LEU A 27 10.886 -5.547 -2.215 1.00 10.00 H new ATOM 0 HD23 LEU A 27 11.843 -5.042 -3.628 1.00 10.00 H new