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 K(o=-0.046,f=-1.8) USER MOD Set 1.2: A 15 HIS :FLIP no HE2:sc= -0.0456 F(o=-1.3,f=-0.046) USER MOD Single : A 2 ASN : amide:sc= -2.14! C(o=-2.1!,f=-8.3!) 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 1.333 5.048 -4.812 1.00 0.00 N ATOM 24 CA ASN A 2 -0.116 5.117 -4.677 1.00 0.00 C ATOM 25 C ASN A 2 -0.514 4.884 -3.226 1.00 0.00 C ATOM 26 O ASN A 2 -0.574 3.743 -2.766 1.00 0.00 O ATOM 27 CB ASN A 2 -0.791 4.081 -5.580 1.00 0.00 C ATOM 28 CG ASN A 2 -2.257 4.386 -5.829 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.916 5.042 -5.022 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.778 3.911 -6.949 1.00 0.00 N ATOM 0 HA ASN A 2 -0.447 6.109 -4.983 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.266 4.040 -6.534 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.702 3.095 -5.124 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.759 4.084 -7.169 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.199 3.372 -7.592 1.00 0.00 H new ATOM 37 N TRP A 3 -0.785 5.974 -2.516 1.00 0.00 N ATOM 38 CA TRP A 3 -1.166 5.915 -1.106 1.00 0.00 C ATOM 39 C TRP A 3 -2.443 5.108 -0.899 1.00 0.00 C ATOM 40 O TRP A 3 -2.684 4.570 0.182 1.00 0.00 O ATOM 41 CB TRP A 3 -1.333 7.329 -0.537 1.00 0.00 C ATOM 42 CG TRP A 3 -2.217 8.218 -1.365 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.837 8.996 -2.421 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.626 8.428 -1.199 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.922 9.669 -2.927 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.032 9.339 -2.193 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.583 7.933 -0.309 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.351 9.763 -2.321 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.893 8.356 -0.436 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.267 9.262 -1.435 1.00 0.00 C ATOM 0 H TRP A 3 -0.748 6.919 -2.897 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.363 5.408 -0.570 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.746 7.259 0.469 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.350 7.792 -0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.830 9.071 -2.803 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.905 10.310 -3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.304 7.232 0.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.642 10.462 -3.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.641 7.981 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.299 9.572 -1.509 1.00 0.00 H new ATOM 61 N ARG A 4 -3.249 5.002 -1.947 1.00 0.00 N ATOM 62 CA ARG A 4 -4.497 4.255 -1.869 1.00 0.00 C ATOM 63 C ARG A 4 -4.231 2.791 -1.596 1.00 0.00 C ATOM 64 O ARG A 4 -5.062 2.092 -1.020 1.00 0.00 O ATOM 65 CB ARG A 4 -5.307 4.404 -3.152 1.00 0.00 C ATOM 66 CG ARG A 4 -6.278 5.572 -3.135 1.00 0.00 C ATOM 67 CD ARG A 4 -7.235 5.513 -4.315 1.00 0.00 C ATOM 68 NE ARG A 4 -8.049 4.293 -4.302 1.00 0.00 N ATOM 69 CZ ARG A 4 -8.875 3.936 -5.288 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.004 4.705 -6.365 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.572 2.806 -5.193 1.00 0.00 N ATOM 0 H ARG A 4 -3.062 5.422 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.076 4.668 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.622 4.526 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.864 3.484 -3.327 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.845 5.563 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.723 6.510 -3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.889 6.385 -4.296 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.668 5.560 -5.245 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.980 3.680 -3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.471 5.571 -6.440 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.636 4.429 -7.116 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.474 2.214 -4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.204 2.532 -5.945 1.00 0.00 H new ATOM 85 N CYS A 5 -3.065 2.345 -2.005 1.00 0.00 N ATOM 86 CA CYS A 5 -2.658 0.968 -1.795 1.00 0.00 C ATOM 87 C CYS A 5 -2.568 0.675 -0.311 1.00 0.00 C ATOM 88 O CYS A 5 -2.842 -0.435 0.132 1.00 0.00 O ATOM 89 CB CYS A 5 -1.305 0.705 -2.443 1.00 0.00 C ATOM 90 SG CYS A 5 -1.397 0.277 -4.210 1.00 0.00 S ATOM 0 H CYS A 5 -2.374 2.919 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.403 0.317 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.680 1.591 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.810 -0.106 -1.909 1.00 0.00 H new ATOM 95 N CYS A 6 -2.233 1.694 0.460 1.00 0.00 N ATOM 96 CA CYS A 6 -2.095 1.539 1.901 1.00 0.00 C ATOM 97 C CYS A 6 -3.464 1.373 2.549 1.00 0.00 C ATOM 98 O CYS A 6 -3.574 0.945 3.699 1.00 0.00 O ATOM 99 CB CYS A 6 -1.355 2.736 2.490 1.00 0.00 C ATOM 100 SG CYS A 6 -0.042 3.384 1.405 1.00 0.00 S ATOM 0 H CYS A 6 -2.051 2.637 0.115 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.512 0.641 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.072 3.531 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.917 2.448 3.446 1.00 0.00 H new ATOM 105 N LEU A 7 -4.504 1.699 1.797 1.00 0.00 N ATOM 106 CA LEU A 7 -5.870 1.564 2.277 1.00 0.00 C ATOM 107 C LEU A 7 -6.432 0.222 1.837 1.00 0.00 C ATOM 108 O LEU A 7 -7.496 -0.204 2.278 1.00 0.00 O ATOM 109 CB LEU A 7 -6.744 2.703 1.747 1.00 0.00 C ATOM 110 CG LEU A 7 -6.220 4.113 2.024 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.068 5.148 1.299 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.202 4.393 3.520 1.00 0.00 C ATOM 0 H LEU A 7 -4.427 2.061 0.847 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.868 1.616 3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.858 2.581 0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.738 2.610 2.185 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.198 4.179 1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.681 6.146 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.031 4.961 0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.100 5.080 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.826 5.401 3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.213 4.308 3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.554 3.672 4.017 1.00 0.00 H new ATOM 124 N ILE A 8 -5.681 -0.448 0.976 1.00 0.00 N ATOM 125 CA ILE A 8 -6.074 -1.744 0.449 1.00 0.00 C ATOM 126 C ILE A 8 -5.077 -2.805 0.895 1.00 0.00 C ATOM 127 O ILE A 8 -3.956 -2.858 0.395 1.00 0.00 O ATOM 128 CB ILE A 8 -6.142 -1.732 -1.096 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.028 -0.581 -1.584 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.666 -3.064 -1.615 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.926 -0.325 -3.073 1.00 0.00 C ATOM 0 H ILE A 8 -4.785 -0.109 0.625 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.067 -1.973 0.836 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.135 -1.581 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.066 -0.801 -1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.755 0.328 -1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.708 -3.039 -2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.001 -3.866 -1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.665 -3.242 -1.218 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.580 0.503 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.897 -0.074 -3.329 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.227 -1.220 -3.618 1.00 0.00 H new ATOM 143 N PRO A 9 -5.482 -3.671 1.841 1.00 0.00 N ATOM 144 CA PRO A 9 -4.627 -4.736 2.387 1.00 0.00 C ATOM 145 C PRO A 9 -3.873 -5.526 1.315 1.00 0.00 C ATOM 146 O PRO A 9 -2.738 -5.946 1.532 1.00 0.00 O ATOM 147 CB PRO A 9 -5.623 -5.639 3.112 1.00 0.00 C ATOM 148 CG PRO A 9 -6.717 -4.722 3.535 1.00 0.00 C ATOM 149 CD PRO A 9 -6.824 -3.675 2.459 1.00 0.00 C ATOM 0 HA PRO A 9 -3.840 -4.329 3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.996 -6.426 2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.163 -6.130 3.969 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.657 -5.263 3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.493 -4.267 4.500 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.598 -3.924 1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.077 -2.699 2.873 1.00 0.00 H new ATOM 157 N ALA A 10 -4.499 -5.704 0.158 1.00 0.00 N ATOM 158 CA ALA A 10 -3.889 -6.444 -0.941 1.00 0.00 C ATOM 159 C ALA A 10 -2.681 -5.707 -1.522 1.00 0.00 C ATOM 160 O ALA A 10 -1.670 -6.324 -1.851 1.00 0.00 O ATOM 161 CB ALA A 10 -4.917 -6.710 -2.031 1.00 0.00 C ATOM 0 H ALA A 10 -5.432 -5.345 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.534 -7.394 -0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.449 -7.263 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.739 -7.296 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.300 -5.762 -2.409 1.00 0.00 H new ATOM 167 N CYS A 11 -2.774 -4.386 -1.620 1.00 0.00 N ATOM 168 CA CYS A 11 -1.684 -3.594 -2.180 1.00 0.00 C ATOM 169 C CYS A 11 -0.711 -3.170 -1.083 1.00 0.00 C ATOM 170 O CYS A 11 0.491 -3.042 -1.320 1.00 0.00 O ATOM 171 CB CYS A 11 -2.232 -2.367 -2.918 1.00 0.00 C ATOM 172 SG CYS A 11 -1.130 -1.738 -4.234 1.00 0.00 S ATOM 0 H CYS A 11 -3.585 -3.844 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.145 -4.212 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.197 -2.621 -3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.410 -1.570 -2.195 1.00 0.00 H new ATOM 177 N ARG A 12 -1.236 -2.967 0.121 1.00 0.00 N ATOM 178 CA ARG A 12 -0.419 -2.572 1.264 1.00 0.00 C ATOM 179 C ARG A 12 0.551 -3.687 1.626 1.00 0.00 C ATOM 180 O ARG A 12 1.656 -3.437 2.091 1.00 0.00 O ATOM 181 CB ARG A 12 -1.309 -2.254 2.465 1.00 0.00 C ATOM 182 CG ARG A 12 -0.562 -1.645 3.643 1.00 0.00 C ATOM 183 CD ARG A 12 -1.297 -1.885 4.954 1.00 0.00 C ATOM 184 NE ARG A 12 -2.605 -1.230 4.980 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.656 -1.670 5.670 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.564 -2.774 6.405 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.802 -0.996 5.624 1.00 0.00 N ATOM 0 H ARG A 12 -2.229 -3.070 0.331 1.00 0.00 H new ATOM 0 HA ARG A 12 0.147 -1.680 0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.094 -1.566 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.800 -3.170 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.438 -2.074 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.441 -0.574 3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.426 -2.957 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.691 -1.516 5.782 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.720 -0.378 4.432 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.685 -3.290 6.443 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.373 -3.105 6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.872 -0.147 5.063 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.610 -1.328 6.150 1.00 0.00 H new ATOM 201 N ARG A 13 0.114 -4.917 1.403 1.00 0.00 N ATOM 202 CA ARG A 13 0.929 -6.094 1.690 1.00 0.00 C ATOM 203 C ARG A 13 2.210 -6.088 0.856 1.00 0.00 C ATOM 204 O ARG A 13 3.261 -6.550 1.305 1.00 0.00 O ATOM 205 CB ARG A 13 0.122 -7.366 1.407 1.00 0.00 C ATOM 206 CG ARG A 13 0.851 -8.656 1.752 1.00 0.00 C ATOM 207 CD ARG A 13 0.055 -9.875 1.312 1.00 0.00 C ATOM 208 NE ARG A 13 0.761 -11.128 1.589 1.00 0.00 N ATOM 209 CZ ARG A 13 0.913 -12.112 0.699 1.00 0.00 C ATOM 210 NH1 ARG A 13 0.408 -11.989 -0.526 1.00 0.00 N ATOM 211 NH2 ARG A 13 1.565 -13.221 1.037 1.00 0.00 N ATOM 0 H ARG A 13 -0.808 -5.130 1.021 1.00 0.00 H new ATOM 0 HA ARG A 13 1.209 -6.071 2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.809 -7.326 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.147 -7.385 0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.829 -8.664 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.025 -8.701 2.827 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.908 -9.882 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.152 -9.805 0.244 1.00 0.00 H new ATOM 0 HE ARG A 13 1.161 -11.257 2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.096 -11.142 -0.787 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.525 -12.742 -1.204 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.949 -13.320 1.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.681 -13.972 0.357 1.00 0.00 H new ATOM 225 N ASN A 14 2.112 -5.557 -0.353 1.00 0.00 N ATOM 226 CA ASN A 14 3.253 -5.486 -1.257 1.00 0.00 C ATOM 227 C ASN A 14 4.007 -4.170 -1.078 1.00 0.00 C ATOM 228 O ASN A 14 5.216 -4.097 -1.294 1.00 0.00 O ATOM 229 CB ASN A 14 2.776 -5.632 -2.709 1.00 0.00 C ATOM 230 CG ASN A 14 3.849 -5.286 -3.729 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.937 -4.147 -4.190 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.663 -6.265 -4.092 1.00 0.00 N ATOM 0 H ASN A 14 1.250 -5.167 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 14 3.935 -6.302 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.444 -6.657 -2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.912 -4.987 -2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.397 -6.090 -4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.556 -7.194 -3.686 1.00 0.00 H new ATOM 239 N HIS A 15 3.299 -3.140 -0.645 1.00 0.00 N ATOM 240 CA HIS A 15 3.906 -1.825 -0.464 1.00 0.00 C ATOM 241 C HIS A 15 4.012 -1.469 1.010 1.00 0.00 C ATOM 242 O HIS A 15 3.866 -0.310 1.396 1.00 0.00 O ATOM 243 CB HIS A 15 3.108 -0.755 -1.214 1.00 0.00 C ATOM 244 CG HIS A 15 3.109 -0.941 -2.700 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.110 -1.267 -3.550 1.00 0.00 N flip ATOM 246 CD2 HIS A 15 4.241 -0.804 -3.477 1.00 0.00 C flip ATOM 247 CE1 HIS A 15 2.647 -1.322 -4.813 1.00 0.00 C flip ATOM 248 NE2 HIS A 15 3.933 -1.037 -4.740 1.00 0.00 N flip ATOM 0 H HIS A 15 2.307 -3.185 -0.412 1.00 0.00 H new ATOM 0 HA HIS A 15 4.914 -1.862 -0.877 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.079 -0.763 -0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.520 0.226 -0.978 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.137 -1.440 -3.300 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.224 -0.547 -3.110 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.106 -1.559 -5.717 1.00 0.00 H new ATOM 257 N LYS A 16 4.295 -2.476 1.823 1.00 0.00 N ATOM 258 CA LYS A 16 4.427 -2.302 3.267 1.00 0.00 C ATOM 259 C LYS A 16 5.659 -1.473 3.612 1.00 0.00 C ATOM 260 O LYS A 16 5.799 -0.981 4.728 1.00 0.00 O ATOM 261 CB LYS A 16 4.510 -3.668 3.950 1.00 0.00 C ATOM 262 CG LYS A 16 5.550 -4.589 3.330 1.00 0.00 C ATOM 263 CD LYS A 16 5.562 -5.952 3.998 1.00 0.00 C ATOM 264 CE LYS A 16 6.573 -6.877 3.342 1.00 0.00 C ATOM 265 NZ LYS A 16 6.618 -8.209 4.003 1.00 0.00 N ATOM 0 H LYS A 16 4.440 -3.434 1.505 1.00 0.00 H new ATOM 0 HA LYS A 16 3.547 -1.768 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.744 -3.525 5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.534 -4.150 3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.344 -4.707 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.537 -4.133 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.801 -5.839 5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.568 -6.396 3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.320 -7.003 2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.562 -6.419 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.320 -8.810 3.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.884 -8.092 5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.681 -8.657 3.945 1.00 0.00 H new ATOM 279 N LYS A 17 6.557 -1.330 2.648 1.00 0.00 N ATOM 280 CA LYS A 17 7.771 -0.560 2.853 1.00 0.00 C ATOM 281 C LYS A 17 7.519 0.919 2.613 1.00 0.00 C ATOM 282 O LYS A 17 8.249 1.772 3.113 1.00 0.00 O ATOM 283 CB LYS A 17 8.880 -1.057 1.928 1.00 0.00 C ATOM 284 CG LYS A 17 10.054 -1.677 2.669 1.00 0.00 C ATOM 285 CD LYS A 17 10.653 -0.705 3.673 1.00 0.00 C ATOM 286 CE LYS A 17 11.724 -1.365 4.525 1.00 0.00 C ATOM 287 NZ LYS A 17 12.233 -0.447 5.581 1.00 0.00 N ATOM 0 H LYS A 17 6.466 -1.738 1.717 1.00 0.00 H new ATOM 0 HA LYS A 17 8.086 -0.695 3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.465 -1.793 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.240 -0.224 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.725 -2.579 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.818 -1.980 1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.082 0.146 3.144 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.865 -0.315 4.317 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.317 -2.263 4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.551 -1.682 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.962 -0.933 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.644 0.399 5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.449 -0.165 6.203 1.00 0.00 H new ATOM 301 N PHE A 18 6.489 1.206 1.839 1.00 0.00 N ATOM 302 CA PHE A 18 6.126 2.580 1.532 1.00 0.00 C ATOM 303 C PHE A 18 5.114 3.090 2.546 1.00 0.00 C ATOM 304 O PHE A 18 5.220 4.211 3.041 1.00 0.00 O ATOM 305 CB PHE A 18 5.541 2.679 0.120 1.00 0.00 C ATOM 306 CG PHE A 18 6.506 2.303 -0.968 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.397 3.235 -1.475 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.518 1.018 -1.487 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.282 2.894 -2.479 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.402 0.670 -2.491 1.00 0.00 C ATOM 311 CZ PHE A 18 8.285 1.609 -2.988 1.00 0.00 C ATOM 0 H PHE A 18 5.886 0.504 1.409 1.00 0.00 H new ATOM 0 HA PHE A 18 7.025 3.194 1.582 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.665 2.033 0.054 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.198 3.700 -0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.400 4.240 -1.080 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.829 0.280 -1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.971 3.630 -2.866 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.402 -0.335 -2.887 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.976 1.340 -3.773 1.00 0.00 H new ATOM 321 N CYS A 19 4.135 2.255 2.855 1.00 0.00 N ATOM 322 CA CYS A 19 3.096 2.621 3.805 1.00 0.00 C ATOM 323 C CYS A 19 3.479 2.189 5.216 1.00 0.00 C ATOM 324 O CYS A 19 2.827 1.332 5.814 1.00 0.00 O ATOM 325 CB CYS A 19 1.759 1.997 3.398 1.00 0.00 C ATOM 326 SG CYS A 19 1.449 2.024 1.601 1.00 0.00 S ATOM 0 H CYS A 19 4.038 1.319 2.462 1.00 0.00 H new ATOM 0 HA CYS A 19 2.990 3.706 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.730 0.965 3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.952 2.527 3.904 1.00 0.00 H new