USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 17 HIS : no HD1:sc= 0 X(o=0.9,f=0.87) USER MOD Set 1.2: A 21 THR OG1 : rot 97:sc= 0.898 USER MOD Single : A 1 PHE N :NH3+ -173:sc= -0.0687 (180deg=-0.164) USER MOD Single : A 3 HIS : no HD1:sc= -0.0684 X(o=-0.068,f=-0.068) USER MOD Single : A 4 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.0048) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 73:sc= 0.543 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.867 14.887 -0.885 1.00 0.00 N ATOM 2 CA PHE A 1 -2.100 13.698 -1.358 1.00 0.00 C ATOM 3 C PHE A 1 -1.406 13.011 -0.178 1.00 0.00 C ATOM 4 O PHE A 1 -1.018 11.862 -0.256 1.00 0.00 O ATOM 5 CB PHE A 1 -1.067 14.257 -2.337 1.00 0.00 C ATOM 6 CG PHE A 1 -1.036 13.402 -3.582 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.380 12.047 -3.511 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.663 13.966 -4.808 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.351 11.255 -4.666 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.633 13.174 -5.962 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.977 11.819 -5.892 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.427 15.274 -1.671 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.503 14.605 -0.112 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.206 15.612 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.742 12.952 -1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.316 15.286 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.082 14.275 -1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.668 11.612 -2.565 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.399 15.012 -4.863 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.617 10.210 -4.611 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.344 13.609 -6.907 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.954 11.209 -6.783 1.00 0.00 H new ATOM 23 N PHE A 2 -1.247 13.707 0.915 1.00 0.00 N ATOM 24 CA PHE A 2 -0.579 13.093 2.099 1.00 0.00 C ATOM 25 C PHE A 2 -1.320 11.823 2.527 1.00 0.00 C ATOM 26 O PHE A 2 -0.771 10.964 3.190 1.00 0.00 O ATOM 27 CB PHE A 2 -0.662 14.157 3.194 1.00 0.00 C ATOM 28 CG PHE A 2 0.024 15.418 2.726 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.421 15.512 2.767 1.00 0.00 C ATOM 30 CD2 PHE A 2 -0.736 16.493 2.252 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.056 16.680 2.333 1.00 0.00 C ATOM 32 CE2 PHE A 2 -0.100 17.663 1.818 1.00 0.00 C ATOM 33 CZ PHE A 2 1.296 17.756 1.858 1.00 0.00 C ATOM 0 H PHE A 2 -1.550 14.673 1.040 1.00 0.00 H new ATOM 0 HA PHE A 2 0.450 12.803 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.704 14.366 3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.191 13.792 4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.008 14.683 3.134 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.813 16.421 2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.133 16.752 2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.686 18.493 1.453 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.787 18.658 1.523 1.00 0.00 H new ATOM 43 N HIS A 3 -2.563 11.698 2.154 1.00 0.00 N ATOM 44 CA HIS A 3 -3.337 10.486 2.540 1.00 0.00 C ATOM 45 C HIS A 3 -2.898 9.286 1.698 1.00 0.00 C ATOM 46 O HIS A 3 -2.960 8.154 2.135 1.00 0.00 O ATOM 47 CB HIS A 3 -4.794 10.843 2.250 1.00 0.00 C ATOM 48 CG HIS A 3 -5.138 12.141 2.927 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.180 12.266 4.307 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.459 13.380 2.429 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.514 13.538 4.590 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.696 14.260 3.481 1.00 0.00 N ATOM 0 H HIS A 3 -3.076 12.383 1.599 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.184 10.211 3.583 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.951 10.929 1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.451 10.050 2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.518 13.633 1.381 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.622 13.928 5.591 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.953 15.245 3.419 1.00 0.00 H new ATOM 60 N HIS A 4 -2.455 9.524 0.494 1.00 0.00 N ATOM 61 CA HIS A 4 -2.015 8.397 -0.379 1.00 0.00 C ATOM 62 C HIS A 4 -0.665 7.853 0.089 1.00 0.00 C ATOM 63 O HIS A 4 -0.518 6.678 0.362 1.00 0.00 O ATOM 64 CB HIS A 4 -1.894 9.003 -1.777 1.00 0.00 C ATOM 65 CG HIS A 4 -3.265 9.170 -2.372 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.636 8.557 -3.559 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.366 9.877 -1.955 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.912 8.905 -3.813 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.404 9.708 -2.866 1.00 0.00 N ATOM 0 H HIS A 4 -2.378 10.451 0.076 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.715 7.562 -0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.389 9.967 -1.724 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.286 8.359 -2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.418 10.474 -1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.469 8.575 -4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.340 10.111 -2.820 1.00 0.00 H new ATOM 77 N ILE A 5 0.322 8.696 0.184 1.00 0.00 N ATOM 78 CA ILE A 5 1.663 8.215 0.639 1.00 0.00 C ATOM 79 C ILE A 5 1.487 7.335 1.874 1.00 0.00 C ATOM 80 O ILE A 5 2.061 6.269 1.983 1.00 0.00 O ATOM 81 CB ILE A 5 2.478 9.472 0.978 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.035 10.031 2.332 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.258 10.536 -0.093 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.814 11.302 2.645 1.00 0.00 C ATOM 0 H ILE A 5 0.264 9.691 -0.031 1.00 0.00 H new ATOM 0 HA ILE A 5 2.169 7.623 -0.123 1.00 0.00 H new ATOM 0 HB ILE A 5 3.534 9.204 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.966 10.243 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.201 9.290 3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.839 11.425 0.153 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.578 10.150 -1.061 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.200 10.794 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.495 11.696 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.880 11.076 2.680 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.625 12.045 1.870 1.00 0.00 H new ATOM 96 N PHE A 6 0.689 7.778 2.801 1.00 0.00 N ATOM 97 CA PHE A 6 0.459 6.974 4.036 1.00 0.00 C ATOM 98 C PHE A 6 -0.054 5.581 3.666 1.00 0.00 C ATOM 99 O PHE A 6 0.181 4.616 4.366 1.00 0.00 O ATOM 100 CB PHE A 6 -0.603 7.746 4.822 1.00 0.00 C ATOM 101 CG PHE A 6 0.006 8.294 6.088 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.571 7.422 7.025 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.001 9.673 6.328 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.132 7.927 8.201 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.563 10.179 7.506 1.00 0.00 C ATOM 106 CZ PHE A 6 1.128 9.307 8.443 1.00 0.00 C ATOM 0 H PHE A 6 0.184 8.663 2.759 1.00 0.00 H new ATOM 0 HA PHE A 6 1.371 6.835 4.616 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.000 8.560 4.215 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.440 7.091 5.063 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.574 6.358 6.839 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.436 10.346 5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.569 7.253 8.923 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.560 11.243 7.692 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.561 9.697 9.352 1.00 0.00 H new ATOM 116 N ARG A 7 -0.750 5.469 2.568 1.00 0.00 N ATOM 117 CA ARG A 7 -1.275 4.136 2.152 1.00 0.00 C ATOM 118 C ARG A 7 -0.183 3.344 1.431 1.00 0.00 C ATOM 119 O ARG A 7 0.163 2.246 1.821 1.00 0.00 O ATOM 120 CB ARG A 7 -2.429 4.442 1.195 1.00 0.00 C ATOM 121 CG ARG A 7 -3.315 5.537 1.790 1.00 0.00 C ATOM 122 CD ARG A 7 -4.730 4.993 2.003 1.00 0.00 C ATOM 123 NE ARG A 7 -5.598 5.831 1.131 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.952 5.397 -0.048 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.151 4.619 -0.724 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.105 5.742 -0.551 1.00 0.00 N ATOM 0 H ARG A 7 -0.978 6.241 1.941 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.599 3.537 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.038 4.762 0.229 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.017 3.541 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.900 5.880 2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.342 6.399 1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.794 3.940 1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.029 5.069 3.048 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.916 6.744 1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.249 4.350 -0.331 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.427 4.280 -1.645 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.730 6.351 -0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.382 5.403 -1.472 1.00 0.00 H new ATOM 140 N ALA A 8 0.361 3.893 0.380 1.00 0.00 N ATOM 141 CA ALA A 8 1.433 3.174 -0.371 1.00 0.00 C ATOM 142 C ALA A 8 2.409 2.503 0.599 1.00 0.00 C ATOM 143 O ALA A 8 2.804 1.371 0.410 1.00 0.00 O ATOM 144 CB ALA A 8 2.144 4.259 -1.179 1.00 0.00 C ATOM 0 H ALA A 8 0.111 4.809 0.007 1.00 0.00 H new ATOM 0 HA ALA A 8 1.030 2.386 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.949 3.810 -1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.432 4.737 -1.852 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.559 5.005 -0.501 1.00 0.00 H new ATOM 150 N ILE A 9 2.807 3.195 1.632 1.00 0.00 N ATOM 151 CA ILE A 9 3.763 2.597 2.610 1.00 0.00 C ATOM 152 C ILE A 9 3.026 1.673 3.584 1.00 0.00 C ATOM 153 O ILE A 9 3.489 0.595 3.904 1.00 0.00 O ATOM 154 CB ILE A 9 4.365 3.789 3.352 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.221 4.609 2.384 1.00 0.00 C ATOM 156 CG2 ILE A 9 5.239 3.288 4.503 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.875 6.092 2.528 1.00 0.00 C ATOM 0 H ILE A 9 2.512 4.149 1.842 1.00 0.00 H new ATOM 0 HA ILE A 9 4.526 1.991 2.121 1.00 0.00 H new ATOM 0 HB ILE A 9 3.563 4.411 3.750 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.279 4.450 2.593 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.045 4.281 1.359 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.668 4.139 5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.632 2.701 5.192 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.041 2.666 4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.484 6.676 1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.820 6.244 2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.073 6.414 3.550 1.00 0.00 H new ATOM 169 N VAL A 10 1.886 2.086 4.063 1.00 0.00 N ATOM 170 CA VAL A 10 1.127 1.229 5.020 1.00 0.00 C ATOM 171 C VAL A 10 0.603 -0.025 4.310 1.00 0.00 C ATOM 172 O VAL A 10 0.704 -1.125 4.815 1.00 0.00 O ATOM 173 CB VAL A 10 -0.035 2.103 5.496 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.116 1.224 6.127 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.476 3.105 6.535 1.00 0.00 C ATOM 0 H VAL A 10 1.447 2.978 3.835 1.00 0.00 H new ATOM 0 HA VAL A 10 1.746 0.886 5.849 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.456 2.639 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.942 1.850 6.465 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.480 0.509 5.389 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.697 0.686 6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.350 3.729 6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.898 2.566 7.383 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.245 3.734 6.086 1.00 0.00 H new ATOM 185 N HIS A 11 0.036 0.136 3.146 1.00 0.00 N ATOM 186 CA HIS A 11 -0.502 -1.042 2.405 1.00 0.00 C ATOM 187 C HIS A 11 0.625 -2.008 2.023 1.00 0.00 C ATOM 188 O HIS A 11 0.570 -3.186 2.315 1.00 0.00 O ATOM 189 CB HIS A 11 -1.149 -0.455 1.151 1.00 0.00 C ATOM 190 CG HIS A 11 -2.645 -0.549 1.264 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.421 -1.183 0.307 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.523 -0.093 2.216 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.705 -1.093 0.701 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.823 -0.438 1.859 1.00 0.00 N ATOM 0 H HIS A 11 -0.079 1.033 2.675 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.209 -1.613 3.007 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.848 0.585 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.806 -0.993 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.247 0.451 3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.538 -1.501 0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.681 -0.234 2.371 1.00 0.00 H new ATOM 202 N VAL A 12 1.642 -1.523 1.364 1.00 0.00 N ATOM 203 CA VAL A 12 2.763 -2.420 0.957 1.00 0.00 C ATOM 204 C VAL A 12 3.266 -3.236 2.152 1.00 0.00 C ATOM 205 O VAL A 12 3.482 -4.427 2.052 1.00 0.00 O ATOM 206 CB VAL A 12 3.857 -1.480 0.449 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.207 -0.465 1.537 1.00 0.00 C ATOM 208 CG2 VAL A 12 5.103 -2.296 0.095 1.00 0.00 C ATOM 0 H VAL A 12 1.746 -0.546 1.090 1.00 0.00 H new ATOM 0 HA VAL A 12 2.455 -3.139 0.198 1.00 0.00 H new ATOM 0 HB VAL A 12 3.500 -0.953 -0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.987 0.204 1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.320 0.116 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.564 -0.990 2.423 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.884 -1.628 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.457 -2.822 0.981 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.855 -3.020 -0.681 1.00 0.00 H new ATOM 218 N ALA A 13 3.458 -2.608 3.278 1.00 0.00 N ATOM 219 CA ALA A 13 3.953 -3.355 4.472 1.00 0.00 C ATOM 220 C ALA A 13 2.842 -4.226 5.064 1.00 0.00 C ATOM 221 O ALA A 13 2.965 -5.432 5.151 1.00 0.00 O ATOM 222 CB ALA A 13 4.371 -2.273 5.469 1.00 0.00 C ATOM 0 H ALA A 13 3.295 -1.612 3.425 1.00 0.00 H new ATOM 0 HA ALA A 13 4.775 -4.025 4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.748 -2.742 6.378 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.153 -1.655 5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.510 -1.650 5.712 1.00 0.00 H new ATOM 228 N LYS A 14 1.760 -3.626 5.477 1.00 0.00 N ATOM 229 CA LYS A 14 0.644 -4.417 6.072 1.00 0.00 C ATOM 230 C LYS A 14 0.168 -5.500 5.097 1.00 0.00 C ATOM 231 O LYS A 14 0.009 -6.647 5.462 1.00 0.00 O ATOM 232 CB LYS A 14 -0.466 -3.395 6.322 1.00 0.00 C ATOM 233 CG LYS A 14 -1.792 -4.122 6.556 1.00 0.00 C ATOM 234 CD LYS A 14 -2.877 -3.100 6.896 1.00 0.00 C ATOM 235 CE LYS A 14 -3.440 -2.505 5.602 1.00 0.00 C ATOM 236 NZ LYS A 14 -4.399 -1.456 6.049 1.00 0.00 N ATOM 0 H LYS A 14 1.599 -2.620 5.428 1.00 0.00 H new ATOM 0 HA LYS A 14 0.946 -4.932 6.984 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.219 -2.780 7.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.554 -2.723 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.073 -4.685 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.687 -4.841 7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.674 -3.576 7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.464 -2.310 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.648 -2.080 4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.938 -3.266 5.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.828 -1.001 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.145 -1.892 6.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.895 -0.742 6.613 1.00 0.00 H new ATOM 250 N THR A 15 -0.065 -5.143 3.865 1.00 0.00 N ATOM 251 CA THR A 15 -0.538 -6.150 2.868 1.00 0.00 C ATOM 252 C THR A 15 0.490 -7.265 2.690 1.00 0.00 C ATOM 253 O THR A 15 0.279 -8.385 3.106 1.00 0.00 O ATOM 254 CB THR A 15 -0.668 -5.378 1.570 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.568 -4.293 1.745 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.181 -6.314 0.478 1.00 0.00 C ATOM 0 H THR A 15 0.051 -4.197 3.503 1.00 0.00 H new ATOM 0 HA THR A 15 -1.471 -6.618 3.183 1.00 0.00 H new ATOM 0 HB THR A 15 0.305 -4.983 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.140 -3.597 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.276 -5.763 -0.458 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.479 -7.137 0.345 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.154 -6.711 0.766 1.00 0.00 H new ATOM 264 N ILE A 16 1.603 -6.972 2.070 1.00 0.00 N ATOM 265 CA ILE A 16 2.637 -8.026 1.876 1.00 0.00 C ATOM 266 C ILE A 16 2.806 -8.786 3.182 1.00 0.00 C ATOM 267 O ILE A 16 2.702 -9.996 3.230 1.00 0.00 O ATOM 268 CB ILE A 16 3.917 -7.275 1.517 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.767 -6.642 0.132 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.096 -8.250 1.505 1.00 0.00 C ATOM 271 CD1 ILE A 16 4.938 -5.694 -0.125 1.00 0.00 C ATOM 0 H ILE A 16 1.838 -6.054 1.692 1.00 0.00 H new ATOM 0 HA ILE A 16 2.375 -8.746 1.101 1.00 0.00 H new ATOM 0 HB ILE A 16 4.098 -6.495 2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.739 -7.418 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.824 -6.098 0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.009 -7.713 1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.205 -8.701 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.915 -9.031 0.767 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.831 -5.243 -1.112 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.945 -4.911 0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.874 -6.251 -0.080 1.00 0.00 H new ATOM 283 N HIS A 17 3.042 -8.080 4.250 1.00 0.00 N ATOM 284 CA HIS A 17 3.190 -8.759 5.559 1.00 0.00 C ATOM 285 C HIS A 17 1.882 -9.469 5.901 1.00 0.00 C ATOM 286 O HIS A 17 1.864 -10.441 6.628 1.00 0.00 O ATOM 287 CB HIS A 17 3.484 -7.644 6.563 1.00 0.00 C ATOM 288 CG HIS A 17 3.664 -8.237 7.934 1.00 0.00 C ATOM 289 ND1 HIS A 17 2.899 -7.836 9.018 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.517 -9.200 8.411 1.00 0.00 C ATOM 291 CE1 HIS A 17 3.303 -8.550 10.085 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.288 -9.397 9.769 1.00 0.00 N ATOM 0 H HIS A 17 3.138 -7.065 4.271 1.00 0.00 H new ATOM 0 HA HIS A 17 3.982 -9.508 5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.383 -7.103 6.268 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.666 -6.923 6.572 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.254 -9.725 7.822 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.883 -8.451 11.075 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.768 -10.048 10.390 1.00 0.00 H new ATOM 300 N ARG A 18 0.783 -9.001 5.366 1.00 0.00 N ATOM 301 CA ARG A 18 -0.513 -9.675 5.656 1.00 0.00 C ATOM 302 C ARG A 18 -0.647 -10.909 4.766 1.00 0.00 C ATOM 303 O ARG A 18 -0.989 -11.983 5.220 1.00 0.00 O ATOM 304 CB ARG A 18 -1.596 -8.649 5.324 1.00 0.00 C ATOM 305 CG ARG A 18 -2.960 -9.340 5.316 1.00 0.00 C ATOM 306 CD ARG A 18 -4.035 -8.348 4.866 1.00 0.00 C ATOM 307 NE ARG A 18 -5.254 -9.176 4.653 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.486 -9.705 3.482 1.00 0.00 C ATOM 309 NH1 ARG A 18 -4.505 -9.886 2.642 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.700 -10.052 3.153 1.00 0.00 N ATOM 0 H ARG A 18 0.729 -8.191 4.748 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.590 -10.004 6.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.588 -7.844 6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.399 -8.196 4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.940 -10.199 4.645 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.193 -9.718 6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.205 -7.581 5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.741 -7.835 3.950 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.907 -9.330 5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.556 -9.614 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.687 -10.299 1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.467 -9.910 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.882 -10.465 2.238 1.00 0.00 H new ATOM 324 N LEU A 19 -0.365 -10.764 3.501 1.00 0.00 N ATOM 325 CA LEU A 19 -0.460 -11.929 2.582 1.00 0.00 C ATOM 326 C LEU A 19 0.713 -12.875 2.834 1.00 0.00 C ATOM 327 O LEU A 19 0.602 -14.075 2.675 1.00 0.00 O ATOM 328 CB LEU A 19 -0.386 -11.336 1.175 1.00 0.00 C ATOM 329 CG LEU A 19 -1.644 -11.717 0.394 1.00 0.00 C ATOM 330 CD1 LEU A 19 -1.821 -10.764 -0.789 1.00 0.00 C ATOM 331 CD2 LEU A 19 -1.506 -13.151 -0.123 1.00 0.00 C ATOM 0 H LEU A 19 -0.073 -9.889 3.065 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.375 -12.503 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.294 -10.251 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.501 -11.705 0.659 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.513 -11.647 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.718 -11.037 -1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.918 -9.742 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.953 -10.833 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.402 -13.425 -0.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.637 -13.220 -0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.381 -13.831 0.720 1.00 0.00 H new ATOM 343 N VAL A 20 1.836 -12.346 3.237 1.00 0.00 N ATOM 344 CA VAL A 20 3.011 -13.220 3.509 1.00 0.00 C ATOM 345 C VAL A 20 2.853 -13.897 4.872 1.00 0.00 C ATOM 346 O VAL A 20 3.345 -14.984 5.099 1.00 0.00 O ATOM 347 CB VAL A 20 4.217 -12.282 3.514 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.413 -12.995 4.146 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.559 -11.884 2.076 1.00 0.00 C ATOM 0 H VAL A 20 1.990 -11.349 3.389 1.00 0.00 H new ATOM 0 HA VAL A 20 3.118 -14.011 2.767 1.00 0.00 H new ATOM 0 HB VAL A 20 3.981 -11.388 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.274 -12.327 4.150 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.168 -13.278 5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.650 -13.889 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.419 -11.215 2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.796 -12.777 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.706 -11.376 1.626 1.00 0.00 H new ATOM 359 N THR A 21 2.167 -13.260 5.782 1.00 0.00 N ATOM 360 CA THR A 21 1.977 -13.866 7.130 1.00 0.00 C ATOM 361 C THR A 21 0.856 -14.909 7.089 1.00 0.00 C ATOM 362 O THR A 21 0.814 -15.821 7.892 1.00 0.00 O ATOM 363 CB THR A 21 1.589 -12.699 8.040 1.00 0.00 C ATOM 364 OG1 THR A 21 2.727 -11.880 8.265 1.00 0.00 O ATOM 365 CG2 THR A 21 1.072 -13.239 9.374 1.00 0.00 C ATOM 0 H THR A 21 1.731 -12.348 5.650 1.00 0.00 H new ATOM 0 HA THR A 21 2.874 -14.377 7.482 1.00 0.00 H new ATOM 0 HB THR A 21 0.805 -12.110 7.564 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.712 -11.122 7.644 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.796 -12.406 10.021 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.199 -13.867 9.198 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.852 -13.829 9.855 1.00 0.00 H new ATOM 373 N GLY A 22 -0.052 -14.782 6.161 1.00 0.00 N ATOM 374 CA GLY A 22 -1.167 -15.766 6.071 1.00 0.00 C ATOM 375 C GLY A 22 -2.365 -15.121 5.372 1.00 0.00 C ATOM 376 O GLY A 22 -3.480 -15.362 5.805 1.00 0.00 O ATOM 377 OXT GLY A 22 -2.147 -14.397 4.414 1.00 0.00 O ATOM 0 H GLY A 22 -0.070 -14.040 5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.843 -16.649 5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.452 -16.100 7.069 1.00 0.00 H new TER 381 GLY A 22