USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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= -0.0718 K(o=0.15,f=-4.7) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 175:sc= 0.219 (180deg=0.377) USER MOD Single : A 1 PHE N :NH3+ 137:sc= 0.0271 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.05! C(o=-2.1!,f=-5.9!) USER MOD Single : A 15 HIS : no HD1:sc= -0.825 K(o=-0.82,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.334 7.604 -6.588 1.00 0.00 N ATOM 2 CA PHE A 1 2.958 6.433 -5.761 1.00 0.00 C ATOM 3 C PHE A 1 1.485 6.514 -5.386 1.00 0.00 C ATOM 4 O PHE A 1 0.969 7.601 -5.135 1.00 0.00 O ATOM 5 CB PHE A 1 3.828 6.379 -4.497 1.00 0.00 C ATOM 6 CG PHE A 1 3.434 5.296 -3.528 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.712 3.966 -3.802 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.785 5.609 -2.344 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.350 2.971 -2.914 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.420 4.619 -1.453 1.00 0.00 C ATOM 11 CZ PHE A 1 2.703 3.298 -1.739 1.00 0.00 C ATOM 0 H1 PHE A 1 4.254 7.972 -6.271 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.401 7.317 -7.586 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.612 8.346 -6.488 1.00 0.00 H new ATOM 0 HA PHE A 1 3.124 5.523 -6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.867 6.230 -4.790 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.775 7.343 -3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.217 3.704 -4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.562 6.641 -2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.573 1.938 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.914 4.877 -0.534 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.419 2.522 -1.044 1.00 0.00 H new ATOM 23 N ASN A 2 0.814 5.371 -5.369 1.00 0.00 N ATOM 24 CA ASN A 2 -0.598 5.322 -5.015 1.00 0.00 C ATOM 25 C ASN A 2 -0.753 5.090 -3.518 1.00 0.00 C ATOM 26 O ASN A 2 -0.702 3.952 -3.051 1.00 0.00 O ATOM 27 CB ASN A 2 -1.314 4.214 -5.791 1.00 0.00 C ATOM 28 CG ASN A 2 -2.798 4.149 -5.477 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.432 5.166 -5.190 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.361 2.950 -5.519 1.00 0.00 N ATOM 0 H ASN A 2 1.224 4.465 -5.596 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.051 6.277 -5.279 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.179 4.378 -6.860 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.854 3.254 -5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.354 2.845 -5.309 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.802 2.132 -5.761 1.00 0.00 H new ATOM 37 N TRP A 3 -0.938 6.175 -2.774 1.00 0.00 N ATOM 38 CA TRP A 3 -1.096 6.104 -1.323 1.00 0.00 C ATOM 39 C TRP A 3 -2.319 5.279 -0.940 1.00 0.00 C ATOM 40 O TRP A 3 -2.404 4.742 0.165 1.00 0.00 O ATOM 41 CB TRP A 3 -1.198 7.513 -0.726 1.00 0.00 C ATOM 42 CG TRP A 3 -2.176 8.405 -1.436 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.918 9.214 -2.505 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.564 8.586 -1.123 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.059 9.880 -2.880 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.082 9.514 -2.046 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.417 8.052 -0.152 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.414 9.917 -2.027 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.739 8.454 -0.135 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.227 9.378 -1.067 1.00 0.00 C ATOM 0 H TRP A 3 -0.983 7.121 -3.153 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.214 5.610 -0.915 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.488 7.433 0.322 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.213 7.979 -0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.956 9.315 -2.986 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.133 10.540 -3.654 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.049 7.339 0.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.793 10.630 -2.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.407 8.048 0.610 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.266 9.671 -1.028 1.00 0.00 H new ATOM 61 N ARG A 4 -3.253 5.160 -1.874 1.00 0.00 N ATOM 62 CA ARG A 4 -4.472 4.400 -1.647 1.00 0.00 C ATOM 63 C ARG A 4 -4.161 2.939 -1.403 1.00 0.00 C ATOM 64 O ARG A 4 -4.931 2.223 -0.771 1.00 0.00 O ATOM 65 CB ARG A 4 -5.415 4.541 -2.834 1.00 0.00 C ATOM 66 CG ARG A 4 -6.376 5.709 -2.715 1.00 0.00 C ATOM 67 CD ARG A 4 -7.036 6.021 -4.047 1.00 0.00 C ATOM 68 NE ARG A 4 -7.811 7.261 -4.000 1.00 0.00 N ATOM 69 CZ ARG A 4 -7.703 8.241 -4.898 1.00 0.00 C ATOM 70 NH1 ARG A 4 -6.846 8.128 -5.910 1.00 0.00 N ATOM 71 NH2 ARG A 4 -8.451 9.335 -4.783 1.00 0.00 N ATOM 0 H ARG A 4 -3.188 5.583 -2.800 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.959 4.802 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.825 4.659 -3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.988 3.620 -2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.141 5.479 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.840 6.588 -2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.272 6.101 -4.820 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.690 5.196 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.474 7.383 -3.234 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.270 7.291 -6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.765 8.879 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.108 9.425 -4.008 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.368 10.084 -5.470 1.00 0.00 H new ATOM 85 N CYS A 5 -3.022 2.516 -1.908 1.00 0.00 N ATOM 86 CA CYS A 5 -2.564 1.146 -1.738 1.00 0.00 C ATOM 87 C CYS A 5 -2.400 0.825 -0.264 1.00 0.00 C ATOM 88 O CYS A 5 -2.625 -0.304 0.165 1.00 0.00 O ATOM 89 CB CYS A 5 -1.228 0.940 -2.443 1.00 0.00 C ATOM 90 SG CYS A 5 -1.368 0.455 -4.192 1.00 0.00 S ATOM 0 H CYS A 5 -2.387 3.106 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.310 0.483 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.651 1.863 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.664 0.174 -1.910 1.00 0.00 H new ATOM 95 N CYS A 6 -2.043 1.838 0.511 1.00 0.00 N ATOM 96 CA CYS A 6 -1.832 1.663 1.942 1.00 0.00 C ATOM 97 C CYS A 6 -3.156 1.432 2.663 1.00 0.00 C ATOM 98 O CYS A 6 -3.184 0.995 3.814 1.00 0.00 O ATOM 99 CB CYS A 6 -1.106 2.877 2.522 1.00 0.00 C ATOM 100 SG CYS A 6 0.250 3.494 1.470 1.00 0.00 S ATOM 0 H CYS A 6 -1.893 2.789 0.175 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.210 0.781 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.827 3.680 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.704 2.615 3.501 1.00 0.00 H new ATOM 105 N LEU A 7 -4.251 1.716 1.975 1.00 0.00 N ATOM 106 CA LEU A 7 -5.579 1.526 2.534 1.00 0.00 C ATOM 107 C LEU A 7 -6.183 0.232 2.005 1.00 0.00 C ATOM 108 O LEU A 7 -7.292 -0.150 2.368 1.00 0.00 O ATOM 109 CB LEU A 7 -6.481 2.713 2.181 1.00 0.00 C ATOM 110 CG LEU A 7 -5.942 4.085 2.590 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.811 5.192 2.014 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.868 4.200 4.106 1.00 0.00 C ATOM 0 H LEU A 7 -4.245 2.081 1.023 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.498 1.463 3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.650 2.713 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.451 2.565 2.656 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.935 4.192 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.413 6.161 2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.814 5.123 0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.830 5.086 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.482 5.183 4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.864 4.071 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.205 3.429 4.497 1.00 0.00 H new ATOM 124 N ILE A 8 -5.428 -0.442 1.150 1.00 0.00 N ATOM 125 CA ILE A 8 -5.872 -1.690 0.551 1.00 0.00 C ATOM 126 C ILE A 8 -4.933 -2.827 0.942 1.00 0.00 C ATOM 127 O ILE A 8 -3.781 -2.864 0.507 1.00 0.00 O ATOM 128 CB ILE A 8 -5.935 -1.585 -0.990 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.769 -0.373 -1.409 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.512 -2.862 -1.589 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.676 -0.052 -2.887 1.00 0.00 C ATOM 0 H ILE A 8 -4.499 -0.142 0.855 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.875 -1.896 0.925 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.921 -1.455 -1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.812 -0.554 -1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.445 0.496 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.549 -2.770 -2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.881 -3.709 -1.318 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.519 -3.022 -1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.293 0.819 -3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.640 0.161 -3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.028 -0.905 -3.467 1.00 0.00 H new ATOM 143 N PRO A 9 -5.422 -3.783 1.752 1.00 0.00 N ATOM 144 CA PRO A 9 -4.628 -4.933 2.225 1.00 0.00 C ATOM 145 C PRO A 9 -4.047 -5.775 1.086 1.00 0.00 C ATOM 146 O PRO A 9 -3.177 -6.621 1.304 1.00 0.00 O ATOM 147 CB PRO A 9 -5.632 -5.763 3.038 1.00 0.00 C ATOM 148 CG PRO A 9 -6.978 -5.264 2.635 1.00 0.00 C ATOM 149 CD PRO A 9 -6.793 -3.818 2.283 1.00 0.00 C ATOM 0 HA PRO A 9 -3.761 -4.601 2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.527 -6.827 2.823 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.471 -5.636 4.108 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.364 -5.826 1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.696 -5.379 3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.521 -3.486 1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.906 -3.172 3.154 1.00 0.00 H new ATOM 157 N ALA A 10 -4.538 -5.551 -0.123 1.00 0.00 N ATOM 158 CA ALA A 10 -4.058 -6.277 -1.288 1.00 0.00 C ATOM 159 C ALA A 10 -2.824 -5.603 -1.882 1.00 0.00 C ATOM 160 O ALA A 10 -1.942 -6.270 -2.419 1.00 0.00 O ATOM 161 CB ALA A 10 -5.160 -6.384 -2.331 1.00 0.00 C ATOM 0 H ALA A 10 -5.271 -4.870 -0.323 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.774 -7.281 -0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.788 -6.930 -3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.012 -6.914 -1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.470 -5.385 -2.637 1.00 0.00 H new ATOM 167 N CYS A 11 -2.749 -4.281 -1.758 1.00 0.00 N ATOM 168 CA CYS A 11 -1.623 -3.531 -2.304 1.00 0.00 C ATOM 169 C CYS A 11 -0.601 -3.216 -1.216 1.00 0.00 C ATOM 170 O CYS A 11 0.609 -3.263 -1.454 1.00 0.00 O ATOM 171 CB CYS A 11 -2.109 -2.239 -2.970 1.00 0.00 C ATOM 172 SG CYS A 11 -0.930 -1.529 -4.171 1.00 0.00 S ATOM 0 H CYS A 11 -3.451 -3.710 -1.287 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.138 -4.150 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.053 -2.438 -3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.313 -1.499 -2.196 1.00 0.00 H new ATOM 177 N ARG A 12 -1.085 -2.913 -0.014 1.00 0.00 N ATOM 178 CA ARG A 12 -0.209 -2.599 1.111 1.00 0.00 C ATOM 179 C ARG A 12 0.577 -3.828 1.523 1.00 0.00 C ATOM 180 O ARG A 12 1.580 -3.733 2.216 1.00 0.00 O ATOM 181 CB ARG A 12 -1.013 -2.097 2.303 1.00 0.00 C ATOM 182 CG ARG A 12 -0.193 -1.253 3.267 1.00 0.00 C ATOM 183 CD ARG A 12 -0.933 -1.002 4.569 1.00 0.00 C ATOM 184 NE ARG A 12 -0.145 -0.189 5.498 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.668 0.693 6.348 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.977 0.927 6.352 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.126 1.365 7.174 1.00 0.00 N ATOM 0 H ARG A 12 -2.080 -2.878 0.206 1.00 0.00 H new ATOM 0 HA ARG A 12 0.477 -1.815 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.856 -1.508 1.942 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.427 -2.951 2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.751 -1.756 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.051 -0.300 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.877 -0.500 4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.176 -1.956 5.038 1.00 0.00 H new ATOM 0 HE ARG A 12 0.868 -0.306 5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.586 0.430 5.702 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.372 1.604 7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.133 1.205 7.156 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.271 2.041 7.826 1.00 0.00 H new ATOM 201 N ARG A 13 0.090 -4.981 1.101 1.00 0.00 N ATOM 202 CA ARG A 13 0.737 -6.253 1.394 1.00 0.00 C ATOM 203 C ARG A 13 2.203 -6.224 0.962 1.00 0.00 C ATOM 204 O ARG A 13 3.097 -6.583 1.727 1.00 0.00 O ATOM 205 CB ARG A 13 0.001 -7.383 0.677 1.00 0.00 C ATOM 206 CG ARG A 13 0.403 -8.774 1.135 1.00 0.00 C ATOM 207 CD ARG A 13 -0.398 -9.843 0.408 1.00 0.00 C ATOM 208 NE ARG A 13 -1.838 -9.594 0.488 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.727 -10.049 -0.397 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.324 -10.773 -1.438 1.00 0.00 N ATOM 211 NH2 ARG A 13 -4.017 -9.773 -0.242 1.00 0.00 N ATOM 0 H ARG A 13 -0.762 -5.065 0.547 1.00 0.00 H new ATOM 0 HA ARG A 13 0.700 -6.425 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.071 -7.258 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.183 -7.298 -0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.467 -8.926 0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.246 -8.866 2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.093 -9.877 -0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.174 -10.820 0.837 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.184 -9.037 1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.333 -10.982 -1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.006 -11.119 -2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.327 -9.214 0.553 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.698 -10.120 -0.918 1.00 0.00 H new ATOM 225 N ASN A 14 2.444 -5.776 -0.263 1.00 0.00 N ATOM 226 CA ASN A 14 3.801 -5.696 -0.788 1.00 0.00 C ATOM 227 C ASN A 14 4.354 -4.282 -0.629 1.00 0.00 C ATOM 228 O ASN A 14 5.564 -4.056 -0.702 1.00 0.00 O ATOM 229 CB ASN A 14 3.826 -6.119 -2.262 1.00 0.00 C ATOM 230 CG ASN A 14 5.236 -6.242 -2.820 1.00 0.00 C ATOM 231 OD1 ASN A 14 6.200 -6.433 -2.077 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.364 -6.143 -4.135 1.00 0.00 N ATOM 0 H ASN A 14 1.720 -5.463 -0.910 1.00 0.00 H new ATOM 0 HA ASN A 14 4.434 -6.378 -0.220 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.314 -7.075 -2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.269 -5.392 -2.853 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.285 -6.225 -4.565 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.541 -5.985 -4.717 1.00 0.00 H new ATOM 239 N HIS A 15 3.463 -3.331 -0.376 1.00 0.00 N ATOM 240 CA HIS A 15 3.860 -1.934 -0.214 1.00 0.00 C ATOM 241 C HIS A 15 3.897 -1.545 1.255 1.00 0.00 C ATOM 242 O HIS A 15 3.826 -0.368 1.600 1.00 0.00 O ATOM 243 CB HIS A 15 2.911 -1.002 -0.976 1.00 0.00 C ATOM 244 CG HIS A 15 3.106 -1.018 -2.462 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.066 -0.264 -3.106 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.457 -1.701 -3.434 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.995 -0.483 -4.407 1.00 0.00 C ATOM 248 NE2 HIS A 15 3.028 -1.351 -4.633 1.00 0.00 N ATOM 0 H HIS A 15 2.462 -3.499 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 15 4.862 -1.827 -0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.882 -1.285 -0.752 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.048 0.016 -0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.641 -2.394 -3.293 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.623 -0.028 -5.159 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.750 -1.704 -5.548 1.00 0.00 H new ATOM 257 N LYS A 16 4.031 -2.548 2.109 1.00 0.00 N ATOM 258 CA LYS A 16 4.078 -2.340 3.553 1.00 0.00 C ATOM 259 C LYS A 16 5.331 -1.569 3.944 1.00 0.00 C ATOM 260 O LYS A 16 5.382 -0.933 4.993 1.00 0.00 O ATOM 261 CB LYS A 16 4.043 -3.690 4.277 1.00 0.00 C ATOM 262 CG LYS A 16 3.883 -3.579 5.785 1.00 0.00 C ATOM 263 CD LYS A 16 3.959 -4.942 6.451 1.00 0.00 C ATOM 264 CE LYS A 16 3.912 -4.826 7.965 1.00 0.00 C ATOM 265 NZ LYS A 16 4.047 -6.153 8.627 1.00 0.00 N ATOM 0 H LYS A 16 4.110 -3.525 1.826 1.00 0.00 H new ATOM 0 HA LYS A 16 3.207 -1.754 3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.221 -4.284 3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.963 -4.232 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.661 -2.931 6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.926 -3.111 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.132 -5.563 6.107 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.880 -5.443 6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.712 -4.168 8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.971 -4.364 8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.010 -6.031 9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.269 -6.773 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.956 -6.583 8.361 1.00 0.00 H new ATOM 279 N LYS A 17 6.334 -1.635 3.080 1.00 0.00 N ATOM 280 CA LYS A 17 7.594 -0.951 3.311 1.00 0.00 C ATOM 281 C LYS A 17 7.406 0.556 3.233 1.00 0.00 C ATOM 282 O LYS A 17 7.883 1.301 4.085 1.00 0.00 O ATOM 283 CB LYS A 17 8.629 -1.397 2.276 1.00 0.00 C ATOM 284 CG LYS A 17 8.891 -2.896 2.278 1.00 0.00 C ATOM 285 CD LYS A 17 8.419 -3.543 0.983 1.00 0.00 C ATOM 286 CE LYS A 17 8.471 -5.061 1.060 1.00 0.00 C ATOM 287 NZ LYS A 17 8.066 -5.700 -0.224 1.00 0.00 N ATOM 0 H LYS A 17 6.296 -2.160 2.206 1.00 0.00 H new ATOM 0 HA LYS A 17 7.948 -1.208 4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.290 -1.098 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.566 -0.873 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.957 -3.081 2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.379 -3.355 3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.399 -3.224 0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.041 -3.199 0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.482 -5.376 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.815 -5.406 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.196 -6.730 -0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.066 -5.490 -0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.653 -5.327 -0.997 1.00 0.00 H new ATOM 301 N PHE A 18 6.708 0.990 2.197 1.00 0.00 N ATOM 302 CA PHE A 18 6.444 2.405 1.992 1.00 0.00 C ATOM 303 C PHE A 18 5.381 2.892 2.970 1.00 0.00 C ATOM 304 O PHE A 18 5.512 3.958 3.567 1.00 0.00 O ATOM 305 CB PHE A 18 5.989 2.656 0.552 1.00 0.00 C ATOM 306 CG PHE A 18 6.292 4.042 0.055 1.00 0.00 C ATOM 307 CD1 PHE A 18 5.444 5.100 0.342 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.428 4.285 -0.699 1.00 0.00 C ATOM 309 CE1 PHE A 18 5.723 6.373 -0.114 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.713 5.558 -1.158 1.00 0.00 C ATOM 311 CZ PHE A 18 6.859 6.602 -0.866 1.00 0.00 C ATOM 0 H PHE A 18 6.312 0.380 1.482 1.00 0.00 H new ATOM 0 HA PHE A 18 7.365 2.960 2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.471 1.931 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.915 2.482 0.484 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.554 4.927 0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 18 8.099 3.471 -0.931 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.054 7.189 0.117 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.603 5.735 -1.744 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.078 7.597 -1.225 1.00 0.00 H new ATOM 321 N CYS A 19 4.332 2.099 3.136 1.00 0.00 N ATOM 322 CA CYS A 19 3.249 2.461 4.038 1.00 0.00 C ATOM 323 C CYS A 19 3.503 1.901 5.436 1.00 0.00 C ATOM 324 O CYS A 19 2.677 1.163 5.985 1.00 0.00 O ATOM 325 CB CYS A 19 1.904 1.961 3.500 1.00 0.00 C ATOM 326 SG CYS A 19 1.717 2.107 1.693 1.00 0.00 S ATOM 0 H CYS A 19 4.208 1.205 2.660 1.00 0.00 H new ATOM 0 HA CYS A 19 3.211 3.548 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.779 0.916 3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.102 2.520 3.983 1.00 0.00 H new HETATM 331 N NH2 A 20 4.642 2.254 6.012 1.00 0.00 N TER 334 NH2 A 20