USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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=-0.00807 K(o=-0.76,f=-1.6) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.756 X(o=-0.76,f=-0.4) USER MOD Single : A 1 PHE N :NH3+ 135:sc= 0.0364 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.04! C(o=-2!,f=-6.6!) 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 1 N PHE A 1 3.493 7.698 -6.236 1.00 0.00 N ATOM 2 CA PHE A 1 3.083 6.460 -5.534 1.00 0.00 C ATOM 3 C PHE A 1 1.596 6.515 -5.213 1.00 0.00 C ATOM 4 O PHE A 1 1.062 7.587 -4.941 1.00 0.00 O ATOM 5 CB PHE A 1 3.899 6.293 -4.243 1.00 0.00 C ATOM 6 CG PHE A 1 3.499 5.101 -3.416 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.829 3.817 -3.820 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.789 5.266 -2.236 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.459 2.722 -3.063 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.415 4.174 -1.477 1.00 0.00 C ATOM 11 CZ PHE A 1 2.751 2.900 -1.890 1.00 0.00 C ATOM 0 H1 PHE A 1 4.382 8.050 -5.828 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.632 7.494 -7.246 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.752 8.420 -6.128 1.00 0.00 H new ATOM 0 HA PHE A 1 3.272 5.604 -6.181 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.954 6.206 -4.501 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.792 7.194 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.381 3.671 -4.736 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.525 6.260 -1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.723 1.727 -3.388 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.860 4.317 -0.561 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.461 2.045 -1.298 1.00 0.00 H new ATOM 23 N ASN A 2 0.934 5.368 -5.260 1.00 0.00 N ATOM 24 CA ASN A 2 -0.491 5.296 -4.963 1.00 0.00 C ATOM 25 C ASN A 2 -0.702 5.051 -3.475 1.00 0.00 C ATOM 26 O ASN A 2 -0.678 3.909 -3.016 1.00 0.00 O ATOM 27 CB ASN A 2 -1.158 4.185 -5.780 1.00 0.00 C ATOM 28 CG ASN A 2 -2.647 4.076 -5.502 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.294 5.054 -5.128 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.199 2.885 -5.678 1.00 0.00 N ATOM 0 H ASN A 2 1.360 4.473 -5.501 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.950 6.246 -5.236 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.002 4.375 -6.842 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.678 3.233 -5.553 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.195 2.754 -5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.628 2.099 -5.989 1.00 0.00 H new ATOM 37 N TRP A 3 -0.907 6.131 -2.729 1.00 0.00 N ATOM 38 CA TRP A 3 -1.112 6.051 -1.284 1.00 0.00 C ATOM 39 C TRP A 3 -2.353 5.231 -0.946 1.00 0.00 C ATOM 40 O TRP A 3 -2.465 4.669 0.144 1.00 0.00 O ATOM 41 CB TRP A 3 -1.225 7.456 -0.680 1.00 0.00 C ATOM 42 CG TRP A 3 -2.360 8.269 -1.237 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.375 8.954 -2.418 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.638 8.488 -0.629 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.588 9.577 -2.584 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.379 9.309 -1.499 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.230 8.066 0.567 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.680 9.717 -1.211 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.520 8.473 0.851 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.233 9.290 -0.034 1.00 0.00 C ATOM 0 H TRP A 3 -0.936 7.080 -3.103 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.247 5.549 -0.852 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.350 7.368 0.399 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.290 7.990 -0.850 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.554 8.999 -3.118 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.856 10.147 -3.386 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.689 7.434 1.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.232 10.348 -1.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.986 8.155 1.772 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.240 9.590 0.217 1.00 0.00 H new ATOM 61 N ARG A 4 -3.270 5.141 -1.900 1.00 0.00 N ATOM 62 CA ARG A 4 -4.500 4.389 -1.706 1.00 0.00 C ATOM 63 C ARG A 4 -4.210 2.919 -1.489 1.00 0.00 C ATOM 64 O ARG A 4 -5.007 2.198 -0.894 1.00 0.00 O ATOM 65 CB ARG A 4 -5.440 4.567 -2.891 1.00 0.00 C ATOM 66 CG ARG A 4 -6.409 5.728 -2.732 1.00 0.00 C ATOM 67 CD ARG A 4 -7.343 5.513 -1.550 1.00 0.00 C ATOM 68 NE ARG A 4 -8.225 6.660 -1.328 1.00 0.00 N ATOM 69 CZ ARG A 4 -8.996 6.810 -0.250 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.001 5.883 0.704 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.765 7.889 -0.127 1.00 0.00 N ATOM 0 H ARG A 4 -3.184 5.580 -2.817 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.988 4.781 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.848 4.720 -3.793 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.008 3.648 -3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.851 6.654 -2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.994 5.843 -3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.946 4.621 -1.722 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.754 5.331 -0.651 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.252 7.389 -2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.414 5.054 0.613 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.592 6.001 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.765 8.601 -0.857 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.355 8.004 0.697 1.00 0.00 H new ATOM 85 N CYS A 5 -3.065 2.493 -1.972 1.00 0.00 N ATOM 86 CA CYS A 5 -2.629 1.115 -1.816 1.00 0.00 C ATOM 87 C CYS A 5 -2.503 0.771 -0.343 1.00 0.00 C ATOM 88 O CYS A 5 -2.770 -0.353 0.069 1.00 0.00 O ATOM 89 CB CYS A 5 -1.283 0.900 -2.496 1.00 0.00 C ATOM 90 SG CYS A 5 -1.401 0.393 -4.241 1.00 0.00 S ATOM 0 H CYS A 5 -2.409 3.085 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.373 0.468 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.707 1.823 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.728 0.141 -1.945 1.00 0.00 H new ATOM 95 N CYS A 6 -2.135 1.763 0.453 1.00 0.00 N ATOM 96 CA CYS A 6 -1.962 1.562 1.885 1.00 0.00 C ATOM 97 C CYS A 6 -3.312 1.368 2.567 1.00 0.00 C ATOM 98 O CYS A 6 -3.389 0.912 3.706 1.00 0.00 O ATOM 99 CB CYS A 6 -1.210 2.742 2.497 1.00 0.00 C ATOM 100 SG CYS A 6 0.159 3.349 1.457 1.00 0.00 S ATOM 0 H CYS A 6 -1.950 2.714 0.133 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.372 0.659 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.911 3.558 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.814 2.446 3.469 1.00 0.00 H new ATOM 105 N LEU A 7 -4.377 1.707 1.857 1.00 0.00 N ATOM 106 CA LEU A 7 -5.726 1.545 2.377 1.00 0.00 C ATOM 107 C LEU A 7 -6.300 0.222 1.892 1.00 0.00 C ATOM 108 O LEU A 7 -7.360 -0.216 2.335 1.00 0.00 O ATOM 109 CB LEU A 7 -6.631 2.706 1.944 1.00 0.00 C ATOM 110 CG LEU A 7 -6.445 4.021 2.714 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.377 3.764 4.211 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.202 4.759 2.236 1.00 0.00 C ATOM 0 H LEU A 7 -4.333 2.097 0.916 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.681 1.547 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.460 2.900 0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.669 2.390 2.047 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.310 4.654 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.245 4.710 4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.302 3.291 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.535 3.107 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.092 5.687 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.324 4.133 2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.299 4.986 1.174 1.00 0.00 H new ATOM 124 N ILE A 8 -5.568 -0.413 0.992 1.00 0.00 N ATOM 125 CA ILE A 8 -5.972 -1.688 0.423 1.00 0.00 C ATOM 126 C ILE A 8 -5.004 -2.777 0.866 1.00 0.00 C ATOM 127 O ILE A 8 -3.862 -2.820 0.412 1.00 0.00 O ATOM 128 CB ILE A 8 -6.006 -1.637 -1.121 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.873 -0.469 -1.599 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.527 -2.953 -1.686 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.735 -0.174 -3.077 1.00 0.00 C ATOM 0 H ILE A 8 -4.679 -0.061 0.636 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.978 -1.908 0.780 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.990 -1.484 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.917 -0.689 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.608 0.424 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.545 -2.900 -2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.874 -3.767 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.536 -3.134 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.378 0.665 -3.342 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.699 0.078 -3.303 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.028 -1.052 -3.652 1.00 0.00 H new ATOM 143 N PRO A 9 -5.457 -3.674 1.757 1.00 0.00 N ATOM 144 CA PRO A 9 -4.634 -4.769 2.293 1.00 0.00 C ATOM 145 C PRO A 9 -3.875 -5.546 1.215 1.00 0.00 C ATOM 146 O PRO A 9 -2.768 -6.023 1.454 1.00 0.00 O ATOM 147 CB PRO A 9 -5.661 -5.672 2.975 1.00 0.00 C ATOM 148 CG PRO A 9 -6.756 -4.750 3.383 1.00 0.00 C ATOM 149 CD PRO A 9 -6.821 -3.688 2.320 1.00 0.00 C ATOM 0 HA PRO A 9 -3.853 -4.393 2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.024 -6.443 2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.231 -6.183 3.836 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.704 -5.281 3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.553 -4.312 4.360 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.565 -3.927 1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.092 -2.719 2.738 1.00 0.00 H new ATOM 157 N ALA A 10 -4.467 -5.651 0.032 1.00 0.00 N ATOM 158 CA ALA A 10 -3.850 -6.372 -1.076 1.00 0.00 C ATOM 159 C ALA A 10 -2.632 -5.631 -1.626 1.00 0.00 C ATOM 160 O ALA A 10 -1.634 -6.250 -1.989 1.00 0.00 O ATOM 161 CB ALA A 10 -4.869 -6.606 -2.181 1.00 0.00 C ATOM 0 H ALA A 10 -5.377 -5.245 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.505 -7.333 -0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.397 -7.145 -3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.700 -7.194 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.241 -5.647 -2.542 1.00 0.00 H new ATOM 167 N CYS A 11 -2.700 -4.307 -1.665 1.00 0.00 N ATOM 168 CA CYS A 11 -1.596 -3.514 -2.194 1.00 0.00 C ATOM 169 C CYS A 11 -0.613 -3.157 -1.083 1.00 0.00 C ATOM 170 O CYS A 11 0.598 -3.097 -1.304 1.00 0.00 O ATOM 171 CB CYS A 11 -2.116 -2.246 -2.880 1.00 0.00 C ATOM 172 SG CYS A 11 -1.014 -1.601 -4.187 1.00 0.00 S ATOM 0 H CYS A 11 -3.499 -3.763 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.073 -4.113 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.094 -2.455 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.261 -1.472 -2.127 1.00 0.00 H new ATOM 177 N ARG A 12 -1.139 -2.935 0.116 1.00 0.00 N ATOM 178 CA ARG A 12 -0.313 -2.599 1.271 1.00 0.00 C ATOM 179 C ARG A 12 0.570 -3.778 1.644 1.00 0.00 C ATOM 180 O ARG A 12 1.629 -3.616 2.236 1.00 0.00 O ATOM 181 CB ARG A 12 -1.194 -2.223 2.460 1.00 0.00 C ATOM 182 CG ARG A 12 -0.436 -1.559 3.601 1.00 0.00 C ATOM 183 CD ARG A 12 -1.111 -1.811 4.942 1.00 0.00 C ATOM 184 NE ARG A 12 -2.451 -1.228 4.999 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.443 -1.688 5.759 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.250 -2.740 6.549 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.627 -1.085 5.731 1.00 0.00 N ATOM 0 H ARG A 12 -2.138 -2.982 0.315 1.00 0.00 H new ATOM 0 HA ARG A 12 0.316 -1.748 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.981 -1.550 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.684 -3.121 2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.585 -1.939 3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.372 -0.486 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.175 -2.885 5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.499 -1.392 5.740 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.639 -0.412 4.416 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.339 -3.198 6.575 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.013 -3.089 7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.772 -0.274 5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.390 -1.433 6.311 1.00 0.00 H new ATOM 201 N ARG A 13 0.107 -4.967 1.295 1.00 0.00 N ATOM 202 CA ARG A 13 0.842 -6.198 1.568 1.00 0.00 C ATOM 203 C ARG A 13 2.208 -6.177 0.887 1.00 0.00 C ATOM 204 O ARG A 13 3.210 -6.607 1.462 1.00 0.00 O ATOM 205 CB ARG A 13 0.034 -7.406 1.081 1.00 0.00 C ATOM 206 CG ARG A 13 0.583 -8.749 1.537 1.00 0.00 C ATOM 207 CD ARG A 13 0.281 -9.008 3.003 1.00 0.00 C ATOM 208 NE ARG A 13 0.569 -10.392 3.387 1.00 0.00 N ATOM 209 CZ ARG A 13 0.304 -10.905 4.590 1.00 0.00 C ATOM 210 NH1 ARG A 13 -0.250 -10.146 5.532 1.00 0.00 N ATOM 211 NH2 ARG A 13 0.590 -12.177 4.850 1.00 0.00 N ATOM 0 H ARG A 13 -0.783 -5.109 0.817 1.00 0.00 H new ATOM 0 HA ARG A 13 0.996 -6.276 2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.993 -7.308 1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.000 -7.391 -0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.151 -9.544 0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.661 -8.775 1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.871 -8.330 3.620 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.768 -8.788 3.201 1.00 0.00 H new ATOM 0 HE ARG A 13 0.999 -11.002 2.691 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.473 -9.170 5.335 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.452 -10.540 6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.013 -12.762 4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.387 -12.568 5.770 1.00 0.00 H new ATOM 225 N ASN A 14 2.235 -5.667 -0.335 1.00 0.00 N ATOM 226 CA ASN A 14 3.468 -5.581 -1.110 1.00 0.00 C ATOM 227 C ASN A 14 4.175 -4.252 -0.855 1.00 0.00 C ATOM 228 O ASN A 14 5.397 -4.151 -0.956 1.00 0.00 O ATOM 229 CB ASN A 14 3.151 -5.742 -2.605 1.00 0.00 C ATOM 230 CG ASN A 14 4.268 -5.256 -3.515 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.281 -4.098 -3.937 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.203 -6.138 -3.833 1.00 0.00 N ATOM 0 H ASN A 14 1.412 -5.304 -0.816 1.00 0.00 H new ATOM 0 HA ASN A 14 4.136 -6.384 -0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.952 -6.793 -2.816 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.239 -5.192 -2.837 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.970 -5.868 -4.448 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.156 -7.087 -3.462 1.00 0.00 H new ATOM 239 N HIS A 15 3.405 -3.244 -0.477 1.00 0.00 N ATOM 240 CA HIS A 15 3.961 -1.917 -0.236 1.00 0.00 C ATOM 241 C HIS A 15 4.022 -1.606 1.253 1.00 0.00 C ATOM 242 O HIS A 15 3.897 -0.453 1.664 1.00 0.00 O ATOM 243 CB HIS A 15 3.140 -0.851 -0.967 1.00 0.00 C ATOM 244 CG HIS A 15 3.214 -0.963 -2.460 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.338 -0.629 -3.187 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.299 -1.386 -3.362 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.108 -0.844 -4.470 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.878 -1.304 -4.604 1.00 0.00 N ATOM 0 H HIS A 15 2.398 -3.316 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 15 4.979 -1.906 -0.625 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.098 -0.928 -0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.490 0.136 -0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.297 -1.726 -3.145 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.808 -0.672 -5.274 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.431 -1.557 -5.485 1.00 0.00 H new ATOM 257 N LYS A 16 4.243 -2.640 2.050 1.00 0.00 N ATOM 258 CA LYS A 16 4.326 -2.500 3.502 1.00 0.00 C ATOM 259 C LYS A 16 5.556 -1.698 3.909 1.00 0.00 C ATOM 260 O LYS A 16 5.626 -1.165 5.011 1.00 0.00 O ATOM 261 CB LYS A 16 4.364 -3.881 4.161 1.00 0.00 C ATOM 262 CG LYS A 16 5.445 -4.792 3.601 1.00 0.00 C ATOM 263 CD LYS A 16 5.496 -6.121 4.334 1.00 0.00 C ATOM 264 CE LYS A 16 6.559 -7.035 3.750 1.00 0.00 C ATOM 265 NZ LYS A 16 6.697 -8.297 4.528 1.00 0.00 N ATOM 0 H LYS A 16 4.370 -3.595 1.715 1.00 0.00 H new ATOM 0 HA LYS A 16 3.441 -1.961 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.522 -3.759 5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.394 -4.362 4.035 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.259 -4.968 2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.413 -4.297 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.703 -5.948 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.523 -6.608 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.306 -7.272 2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.516 -6.513 3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.432 -8.892 4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.964 -8.073 5.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.791 -8.808 4.524 1.00 0.00 H new ATOM 279 N LYS A 17 6.526 -1.621 3.008 1.00 0.00 N ATOM 280 CA LYS A 17 7.755 -0.888 3.273 1.00 0.00 C ATOM 281 C LYS A 17 7.565 0.601 3.035 1.00 0.00 C ATOM 282 O LYS A 17 8.290 1.425 3.587 1.00 0.00 O ATOM 283 CB LYS A 17 8.882 -1.406 2.388 1.00 0.00 C ATOM 284 CG LYS A 17 9.769 -2.438 3.067 1.00 0.00 C ATOM 285 CD LYS A 17 11.019 -2.727 2.249 1.00 0.00 C ATOM 286 CE LYS A 17 11.939 -1.517 2.191 1.00 0.00 C ATOM 287 NZ LYS A 17 13.158 -1.782 1.378 1.00 0.00 N ATOM 0 H LYS A 17 6.485 -2.058 2.087 1.00 0.00 H new ATOM 0 HA LYS A 17 8.017 -1.043 4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.452 -1.846 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.497 -0.565 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.055 -2.079 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.208 -3.361 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.553 -3.571 2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.734 -3.018 1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.398 -0.670 1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.232 -1.235 3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.758 -0.932 1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.688 -2.573 1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.881 -2.026 0.406 1.00 0.00 H new ATOM 301 N PHE A 18 6.606 0.932 2.193 1.00 0.00 N ATOM 302 CA PHE A 18 6.317 2.320 1.881 1.00 0.00 C ATOM 303 C PHE A 18 5.269 2.861 2.843 1.00 0.00 C ATOM 304 O PHE A 18 5.390 3.973 3.354 1.00 0.00 O ATOM 305 CB PHE A 18 5.826 2.451 0.437 1.00 0.00 C ATOM 306 CG PHE A 18 6.212 3.748 -0.218 1.00 0.00 C ATOM 307 CD1 PHE A 18 5.592 4.936 0.138 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.195 3.778 -1.194 1.00 0.00 C ATOM 309 CE1 PHE A 18 5.947 6.127 -0.465 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.553 4.966 -1.801 1.00 0.00 C ATOM 311 CZ PHE A 18 6.929 6.142 -1.435 1.00 0.00 C ATOM 0 H PHE A 18 6.012 0.258 1.711 1.00 0.00 H new ATOM 0 HA PHE A 18 7.232 2.902 1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.227 1.625 -0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.740 2.356 0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.822 4.930 0.896 1.00 0.00 H new ATOM 0 HD2 PHE A 18 7.687 2.861 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.457 7.045 -0.178 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.320 4.975 -2.561 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.209 7.072 -1.907 1.00 0.00 H new ATOM 321 N CYS A 19 4.245 2.061 3.095 1.00 0.00 N ATOM 322 CA CYS A 19 3.175 2.462 3.993 1.00 0.00 C ATOM 323 C CYS A 19 3.469 2.008 5.419 1.00 0.00 C ATOM 324 O CYS A 19 2.738 1.196 5.989 1.00 0.00 O ATOM 325 CB CYS A 19 1.834 1.895 3.516 1.00 0.00 C ATOM 326 SG CYS A 19 1.606 1.949 1.708 1.00 0.00 S ATOM 0 H CYS A 19 4.133 1.131 2.691 1.00 0.00 H new ATOM 0 HA CYS A 19 3.113 3.550 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.748 0.862 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.026 2.452 3.990 1.00 0.00 H new HETATM 331 N NH2 A 20 4.544 2.527 5.993 1.00 0.00 N TER 334 NH2 A 20