USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 154 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 14 ASN : amide:sc= -0.019 K(o=-0.54,f=-2.2) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.519 X(o=-0.54,f=-0.91) USER MOD Single : A 2 ASN : amide:sc= -0.854 K(o=-0.85,f=-7.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 0.868 5.343 -5.164 1.00 0.00 N ATOM 24 CA ASN A 2 -0.489 5.677 -4.759 1.00 0.00 C ATOM 25 C ASN A 2 -0.703 5.290 -3.302 1.00 0.00 C ATOM 26 O ASN A 2 -0.724 4.105 -2.963 1.00 0.00 O ATOM 27 CB ASN A 2 -1.511 4.963 -5.649 1.00 0.00 C ATOM 28 CG ASN A 2 -2.887 5.605 -5.584 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.270 6.187 -4.571 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.639 5.499 -6.668 1.00 0.00 N ATOM 0 HA ASN A 2 -0.630 6.752 -4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.158 4.971 -6.680 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.586 3.919 -5.345 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.573 5.909 -6.683 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.284 5.008 -7.489 1.00 0.00 H new ATOM 37 N TRP A 3 -0.869 6.296 -2.451 1.00 0.00 N ATOM 38 CA TRP A 3 -1.066 6.082 -1.019 1.00 0.00 C ATOM 39 C TRP A 3 -2.329 5.270 -0.740 1.00 0.00 C ATOM 40 O TRP A 3 -2.479 4.683 0.333 1.00 0.00 O ATOM 41 CB TRP A 3 -1.128 7.426 -0.284 1.00 0.00 C ATOM 42 CG TRP A 3 -2.308 8.275 -0.660 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.455 9.025 -1.792 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.504 8.468 0.106 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.670 9.665 -1.779 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.332 9.340 -0.624 1.00 0.00 C ATOM 47 CE3 TRP A 3 -3.953 7.984 1.338 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.584 9.739 -0.162 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.196 8.381 1.796 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.998 9.250 1.047 1.00 0.00 C ATOM 0 H TRP A 3 -0.871 7.277 -2.730 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.214 5.511 -0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.155 7.240 0.790 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.213 7.983 -0.488 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.723 9.103 -2.582 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.023 10.282 -2.511 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.341 7.312 1.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.205 10.410 -0.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.554 8.015 2.747 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.964 9.541 1.432 1.00 0.00 H new ATOM 61 N ARG A 4 -3.226 5.220 -1.717 1.00 0.00 N ATOM 62 CA ARG A 4 -4.466 4.472 -1.573 1.00 0.00 C ATOM 63 C ARG A 4 -4.197 2.994 -1.377 1.00 0.00 C ATOM 64 O ARG A 4 -5.016 2.271 -0.815 1.00 0.00 O ATOM 65 CB ARG A 4 -5.367 4.673 -2.785 1.00 0.00 C ATOM 66 CG ARG A 4 -6.326 5.842 -2.645 1.00 0.00 C ATOM 67 CD ARG A 4 -7.606 5.604 -3.430 1.00 0.00 C ATOM 68 NE ARG A 4 -8.351 4.448 -2.924 1.00 0.00 N ATOM 69 CZ ARG A 4 -8.850 3.481 -3.697 1.00 0.00 C ATOM 70 NH1 ARG A 4 -8.685 3.526 -5.016 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.514 2.467 -3.150 1.00 0.00 N ATOM 0 H ARG A 4 -3.117 5.689 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.973 4.854 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.746 4.828 -3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.941 3.762 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.565 5.995 -1.593 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.845 6.754 -2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.235 6.493 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.363 5.448 -4.481 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.498 4.378 -1.917 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.176 4.301 -5.440 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.068 2.785 -5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.642 2.428 -2.139 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.895 1.729 -3.742 1.00 0.00 H new ATOM 85 N CYS A 5 -3.046 2.563 -1.847 1.00 0.00 N ATOM 86 CA CYS A 5 -2.630 1.175 -1.714 1.00 0.00 C ATOM 87 C CYS A 5 -2.527 0.793 -0.250 1.00 0.00 C ATOM 88 O CYS A 5 -2.775 -0.349 0.124 1.00 0.00 O ATOM 89 CB CYS A 5 -1.277 0.957 -2.376 1.00 0.00 C ATOM 90 SG CYS A 5 -1.372 0.482 -4.131 1.00 0.00 S ATOM 0 H CYS A 5 -2.373 3.158 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.378 0.552 -2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.692 1.872 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.739 0.182 -1.830 1.00 0.00 H new ATOM 95 N CYS A 6 -2.186 1.766 0.579 1.00 0.00 N ATOM 96 CA CYS A 6 -2.038 1.530 2.008 1.00 0.00 C ATOM 97 C CYS A 6 -3.395 1.296 2.660 1.00 0.00 C ATOM 98 O CYS A 6 -3.480 0.779 3.772 1.00 0.00 O ATOM 99 CB CYS A 6 -1.316 2.704 2.664 1.00 0.00 C ATOM 100 SG CYS A 6 0.051 3.363 1.655 1.00 0.00 S ATOM 0 H CYS A 6 -2.006 2.727 0.288 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.438 0.631 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.034 3.501 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.925 2.387 3.631 1.00 0.00 H new ATOM 105 N LEU A 7 -4.451 1.670 1.950 1.00 0.00 N ATOM 106 CA LEU A 7 -5.810 1.486 2.436 1.00 0.00 C ATOM 107 C LEU A 7 -6.384 0.199 1.862 1.00 0.00 C ATOM 108 O LEU A 7 -7.509 -0.194 2.166 1.00 0.00 O ATOM 109 CB LEU A 7 -6.692 2.673 2.036 1.00 0.00 C ATOM 110 CG LEU A 7 -6.132 4.053 2.386 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.985 5.144 1.759 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.056 4.235 3.895 1.00 0.00 C ATOM 0 H LEU A 7 -4.390 2.105 1.030 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.789 1.424 3.524 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.863 2.631 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.663 2.561 2.518 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.122 4.128 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.574 6.120 2.017 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.988 5.026 0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.005 5.069 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.655 5.223 4.123 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.054 4.141 4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.405 3.472 4.321 1.00 0.00 H new ATOM 124 N ILE A 8 -5.590 -0.451 1.025 1.00 0.00 N ATOM 125 CA ILE A 8 -5.987 -1.696 0.390 1.00 0.00 C ATOM 126 C ILE A 8 -5.017 -2.803 0.779 1.00 0.00 C ATOM 127 O ILE A 8 -3.888 -2.844 0.290 1.00 0.00 O ATOM 128 CB ILE A 8 -6.019 -1.562 -1.150 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.892 -0.374 -1.568 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.533 -2.849 -1.784 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.764 -0.008 -3.031 1.00 0.00 C ATOM 0 H ILE A 8 -4.656 -0.131 0.768 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.992 -1.941 0.733 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.003 -1.383 -1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.934 -0.607 -1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.626 0.492 -0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.550 -2.739 -2.868 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.876 -3.676 -1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.541 -3.054 -1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.411 0.841 -3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.730 0.257 -3.251 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.059 -0.858 -3.646 1.00 0.00 H new ATOM 143 N PRO A 9 -5.455 -3.718 1.661 1.00 0.00 N ATOM 144 CA PRO A 9 -4.631 -4.835 2.149 1.00 0.00 C ATOM 145 C PRO A 9 -3.897 -5.582 1.037 1.00 0.00 C ATOM 146 O PRO A 9 -2.777 -6.047 1.228 1.00 0.00 O ATOM 147 CB PRO A 9 -5.655 -5.750 2.818 1.00 0.00 C ATOM 148 CG PRO A 9 -6.723 -4.828 3.290 1.00 0.00 C ATOM 149 CD PRO A 9 -6.804 -3.730 2.262 1.00 0.00 C ATOM 0 HA PRO A 9 -3.836 -4.486 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.047 -6.487 2.117 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.212 -6.303 3.647 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.676 -5.349 3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.484 -4.425 4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.573 -3.934 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.048 -2.771 2.718 1.00 0.00 H new ATOM 157 N ALA A 10 -4.528 -5.677 -0.127 1.00 0.00 N ATOM 158 CA ALA A 10 -3.941 -6.370 -1.266 1.00 0.00 C ATOM 159 C ALA A 10 -2.692 -5.654 -1.787 1.00 0.00 C ATOM 160 O ALA A 10 -1.713 -6.301 -2.167 1.00 0.00 O ATOM 161 CB ALA A 10 -4.970 -6.510 -2.378 1.00 0.00 C ATOM 0 H ALA A 10 -5.450 -5.281 -0.307 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.634 -7.360 -0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.522 -7.029 -3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.824 -7.080 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.302 -5.521 -2.693 1.00 0.00 H new ATOM 167 N CYS A 11 -2.720 -4.324 -1.778 1.00 0.00 N ATOM 168 CA CYS A 11 -1.596 -3.533 -2.270 1.00 0.00 C ATOM 169 C CYS A 11 -0.609 -3.231 -1.144 1.00 0.00 C ATOM 170 O CYS A 11 0.607 -3.275 -1.343 1.00 0.00 O ATOM 171 CB CYS A 11 -2.091 -2.225 -2.904 1.00 0.00 C ATOM 172 SG CYS A 11 -0.934 -1.503 -4.120 1.00 0.00 S ATOM 0 H CYS A 11 -3.507 -3.772 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.082 -4.118 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.047 -2.410 -3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.273 -1.496 -2.114 1.00 0.00 H new ATOM 177 N ARG A 12 -1.136 -2.940 0.044 1.00 0.00 N ATOM 178 CA ARG A 12 -0.304 -2.635 1.206 1.00 0.00 C ATOM 179 C ARG A 12 0.548 -3.842 1.579 1.00 0.00 C ATOM 180 O ARG A 12 1.609 -3.706 2.178 1.00 0.00 O ATOM 181 CB ARG A 12 -1.181 -2.222 2.391 1.00 0.00 C ATOM 182 CG ARG A 12 -0.461 -1.362 3.420 1.00 0.00 C ATOM 183 CD ARG A 12 0.064 -2.194 4.579 1.00 0.00 C ATOM 184 NE ARG A 12 0.907 -1.410 5.484 1.00 0.00 N ATOM 185 CZ ARG A 12 0.860 -1.500 6.814 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.003 -2.327 7.399 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.674 -0.758 7.557 1.00 0.00 N ATOM 0 H ARG A 12 -2.139 -2.909 0.227 1.00 0.00 H new ATOM 0 HA ARG A 12 0.357 -1.806 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.047 -1.676 2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.558 -3.119 2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.368 -0.840 2.942 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.142 -0.600 3.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.776 -2.609 5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.636 -3.036 4.190 1.00 0.00 H new ATOM 0 HE ARG A 12 1.571 -0.755 5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.631 -2.895 6.830 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.036 -2.393 8.416 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.333 -0.121 7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.639 -0.825 8.574 1.00 0.00 H new ATOM 201 N ARG A 13 0.060 -5.018 1.215 1.00 0.00 N ATOM 202 CA ARG A 13 0.759 -6.271 1.476 1.00 0.00 C ATOM 203 C ARG A 13 2.140 -6.275 0.825 1.00 0.00 C ATOM 204 O ARG A 13 3.099 -6.817 1.376 1.00 0.00 O ATOM 205 CB ARG A 13 -0.077 -7.437 0.942 1.00 0.00 C ATOM 206 CG ARG A 13 0.620 -8.786 0.981 1.00 0.00 C ATOM 207 CD ARG A 13 -0.125 -9.811 0.140 1.00 0.00 C ATOM 208 NE ARG A 13 -0.443 -9.295 -1.195 1.00 0.00 N ATOM 209 CZ ARG A 13 -0.280 -9.987 -2.323 1.00 0.00 C ATOM 210 NH1 ARG A 13 0.206 -11.225 -2.284 1.00 0.00 N ATOM 211 NH2 ARG A 13 -0.602 -9.437 -3.489 1.00 0.00 N ATOM 0 H ARG A 13 -0.830 -5.133 0.731 1.00 0.00 H new ATOM 0 HA ARG A 13 0.895 -6.378 2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.998 -7.502 1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.363 -7.220 -0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.641 -8.682 0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.686 -9.135 2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.480 -10.713 0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.046 -10.097 0.648 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.812 -8.347 -1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.455 -11.647 -1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.330 -11.752 -3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.973 -8.487 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.478 -9.964 -4.353 1.00 0.00 H new ATOM 225 N ASN A 14 2.225 -5.663 -0.344 1.00 0.00 N ATOM 226 CA ASN A 14 3.478 -5.587 -1.087 1.00 0.00 C ATOM 227 C ASN A 14 4.179 -4.256 -0.824 1.00 0.00 C ATOM 228 O ASN A 14 5.399 -4.140 -0.946 1.00 0.00 O ATOM 229 CB ASN A 14 3.197 -5.761 -2.588 1.00 0.00 C ATOM 230 CG ASN A 14 4.310 -5.233 -3.478 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.292 -4.073 -3.893 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.279 -6.082 -3.784 1.00 0.00 N ATOM 0 H ASN A 14 1.437 -5.208 -0.804 1.00 0.00 H new ATOM 0 HA ASN A 14 4.138 -6.387 -0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.044 -6.819 -2.801 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.268 -5.248 -2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.048 -5.784 -4.384 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.257 -7.034 -3.420 1.00 0.00 H new ATOM 239 N HIS A 15 3.406 -3.261 -0.419 1.00 0.00 N ATOM 240 CA HIS A 15 3.953 -1.934 -0.169 1.00 0.00 C ATOM 241 C HIS A 15 4.025 -1.634 1.324 1.00 0.00 C ATOM 242 O HIS A 15 3.727 -0.522 1.760 1.00 0.00 O ATOM 243 CB HIS A 15 3.122 -0.869 -0.892 1.00 0.00 C ATOM 244 CG HIS A 15 3.204 -0.961 -2.387 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.307 -0.554 -3.109 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.316 -1.425 -3.296 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.091 -0.765 -4.395 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.891 -1.293 -4.536 1.00 0.00 N ATOM 0 H HIS A 15 2.402 -3.345 -0.257 1.00 0.00 H new ATOM 0 HA HIS A 15 4.970 -1.912 -0.561 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.080 -0.963 -0.586 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.459 0.119 -0.577 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.157 -0.153 -2.712 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.335 -1.826 -3.085 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.781 -0.543 -5.196 1.00 0.00 H new ATOM 257 N LYS A 16 4.435 -2.632 2.097 1.00 0.00 N ATOM 258 CA LYS A 16 4.561 -2.486 3.546 1.00 0.00 C ATOM 259 C LYS A 16 5.629 -1.458 3.897 1.00 0.00 C ATOM 260 O LYS A 16 5.480 -0.696 4.848 1.00 0.00 O ATOM 261 CB LYS A 16 4.920 -3.824 4.193 1.00 0.00 C ATOM 262 CG LYS A 16 3.823 -4.869 4.113 1.00 0.00 C ATOM 263 CD LYS A 16 4.293 -6.204 4.666 1.00 0.00 C ATOM 264 CE LYS A 16 3.217 -7.270 4.545 1.00 0.00 C ATOM 265 NZ LYS A 16 3.714 -8.608 4.963 1.00 0.00 N ATOM 0 H LYS A 16 4.687 -3.556 1.745 1.00 0.00 H new ATOM 0 HA LYS A 16 3.599 -2.146 3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.816 -4.217 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.168 -3.653 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.951 -4.528 4.671 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.510 -4.992 3.076 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.186 -6.526 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.573 -6.086 5.713 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.360 -6.993 5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.868 -7.318 3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.951 -9.308 4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.516 -8.884 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.024 -8.569 5.955 1.00 0.00 H new ATOM 279 N LYS A 17 6.702 -1.451 3.113 1.00 0.00 N ATOM 280 CA LYS A 17 7.812 -0.530 3.333 1.00 0.00 C ATOM 281 C LYS A 17 7.397 0.909 3.076 1.00 0.00 C ATOM 282 O LYS A 17 7.804 1.819 3.792 1.00 0.00 O ATOM 283 CB LYS A 17 8.992 -0.899 2.432 1.00 0.00 C ATOM 284 CG LYS A 17 9.723 -2.161 2.865 1.00 0.00 C ATOM 285 CD LYS A 17 10.916 -2.463 1.966 1.00 0.00 C ATOM 286 CE LYS A 17 10.480 -2.882 0.569 1.00 0.00 C ATOM 287 NZ LYS A 17 11.641 -3.250 -0.290 1.00 0.00 N ATOM 0 H LYS A 17 6.827 -2.076 2.316 1.00 0.00 H new ATOM 0 HA LYS A 17 8.114 -0.616 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.631 -1.031 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.698 -0.069 2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.063 -2.048 3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.033 -3.004 2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.553 -1.581 1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.516 -3.256 2.413 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.799 -3.730 0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.927 -2.067 0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.301 -3.529 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.279 -2.434 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.154 -4.045 0.142 1.00 0.00 H new ATOM 301 N PHE A 18 6.600 1.104 2.039 1.00 0.00 N ATOM 302 CA PHE A 18 6.123 2.431 1.685 1.00 0.00 C ATOM 303 C PHE A 18 5.153 2.942 2.740 1.00 0.00 C ATOM 304 O PHE A 18 5.292 4.053 3.248 1.00 0.00 O ATOM 305 CB PHE A 18 5.434 2.405 0.318 1.00 0.00 C ATOM 306 CG PHE A 18 6.384 2.319 -0.841 1.00 0.00 C ATOM 307 CD1 PHE A 18 6.881 3.470 -1.430 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.779 1.090 -1.344 1.00 0.00 C ATOM 309 CE1 PHE A 18 7.753 3.398 -2.499 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.651 1.011 -2.413 1.00 0.00 C ATOM 311 CZ PHE A 18 8.139 2.166 -2.991 1.00 0.00 C ATOM 0 H PHE A 18 6.269 0.359 1.426 1.00 0.00 H new ATOM 0 HA PHE A 18 6.981 3.102 1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.754 1.554 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.827 3.304 0.211 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.583 4.436 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.401 0.183 -0.895 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.132 4.303 -2.949 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.951 0.047 -2.796 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.821 2.107 -3.826 1.00 0.00 H new ATOM 321 N CYS A 19 4.169 2.120 3.066 1.00 0.00 N ATOM 322 CA CYS A 19 3.169 2.490 4.053 1.00 0.00 C ATOM 323 C CYS A 19 3.571 2.005 5.441 1.00 0.00 C ATOM 324 O CYS A 19 2.928 1.121 6.015 1.00 0.00 O ATOM 325 CB CYS A 19 1.802 1.933 3.656 1.00 0.00 C ATOM 326 SG CYS A 19 1.495 1.955 1.859 1.00 0.00 S ATOM 0 H CYS A 19 4.042 1.192 2.661 1.00 0.00 H new ATOM 0 HA CYS A 19 3.102 3.577 4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.718 0.908 4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.025 2.512 4.155 1.00 0.00 H new