USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD NoAdj-H: A 20 DSG H : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.305 (180deg=0.0972) USER MOD Single : A 2 GLN : amide:sc= -0.221 K(o=-0.22,f=-0.88) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 1.29 (180deg=1.24) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.370 8.873 2.837 1.00 0.00 N ATOM 2 CA CYS A 1 -4.387 7.809 2.799 1.00 0.00 C ATOM 3 C CYS A 1 -5.092 6.485 2.514 1.00 0.00 C ATOM 4 O CYS A 1 -5.793 5.953 3.376 1.00 0.00 O ATOM 5 CB CYS A 1 -3.636 7.750 4.142 1.00 0.00 C ATOM 6 SG CYS A 1 -2.868 9.344 4.644 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.058 9.611 3.500 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.475 9.283 1.887 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.284 8.490 3.151 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.662 7.999 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.330 7.432 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.859 6.989 4.078 1.00 0.00 H new ATOM 13 N GLN A 2 -4.946 5.983 1.290 1.00 0.00 N ATOM 14 CA GLN A 2 -5.592 4.734 0.868 1.00 0.00 C ATOM 15 C GLN A 2 -5.096 3.536 1.646 1.00 0.00 C ATOM 16 O GLN A 2 -3.957 3.498 2.062 1.00 0.00 O ATOM 17 CB GLN A 2 -5.376 4.480 -0.623 1.00 0.00 C ATOM 18 CG GLN A 2 -6.159 5.402 -1.531 1.00 0.00 C ATOM 19 CD GLN A 2 -7.652 5.264 -1.320 1.00 0.00 C ATOM 20 OE1 GLN A 2 -8.145 4.203 -0.945 1.00 0.00 O ATOM 21 NE2 GLN A 2 -8.378 6.312 -1.563 1.00 0.00 N ATOM 0 H GLN A 2 -4.381 6.424 0.564 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.655 4.860 1.071 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.314 4.584 -0.847 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.650 3.449 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.860 6.434 -1.347 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.917 5.180 -2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.936 7.178 -1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.390 6.270 -1.444 1.00 0.00 H new ATOM 30 N THR A 3 -5.962 2.587 1.861 1.00 0.00 N ATOM 31 CA THR A 3 -5.594 1.359 2.498 1.00 0.00 C ATOM 32 C THR A 3 -5.657 0.236 1.469 1.00 0.00 C ATOM 33 O THR A 3 -6.679 0.046 0.803 1.00 0.00 O ATOM 34 CB THR A 3 -6.527 1.038 3.685 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.540 2.155 4.595 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.054 -0.214 4.425 1.00 0.00 C ATOM 0 H THR A 3 -6.946 2.645 1.598 1.00 0.00 H new ATOM 0 HA THR A 3 -4.582 1.456 2.891 1.00 0.00 H new ATOM 0 HB THR A 3 -7.531 0.855 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.133 1.955 5.349 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.727 -0.421 5.257 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.052 -1.062 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.045 -0.053 4.805 1.00 0.00 H new ATOM 44 N TRP A 4 -4.571 -0.458 1.312 1.00 0.00 N ATOM 45 CA TRP A 4 -4.481 -1.548 0.380 1.00 0.00 C ATOM 46 C TRP A 4 -4.528 -2.849 1.161 1.00 0.00 C ATOM 47 O TRP A 4 -3.599 -3.166 1.910 1.00 0.00 O ATOM 48 CB TRP A 4 -3.172 -1.451 -0.412 1.00 0.00 C ATOM 49 CG TRP A 4 -2.935 -0.093 -1.010 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.055 0.848 -0.567 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.605 0.487 -2.129 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.128 1.965 -1.355 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.070 1.770 -2.316 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.595 0.044 -2.992 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.497 2.613 -3.328 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -5.022 0.881 -4.002 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.473 2.153 -4.162 1.00 0.00 C ATOM 0 H TRP A 4 -3.711 -0.284 1.832 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.311 -1.510 -0.326 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.339 -1.701 0.245 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.183 -2.194 -1.209 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.397 0.730 0.281 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.566 2.808 -1.240 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.025 -0.940 -2.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.073 3.598 -3.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.794 0.546 -4.679 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.828 2.786 -4.962 1.00 0.00 H new ATOM 68 N ARG A 5 -5.598 -3.583 1.021 1.00 0.00 N ATOM 69 CA ARG A 5 -5.774 -4.806 1.781 1.00 0.00 C ATOM 70 C ARG A 5 -5.516 -6.028 0.932 1.00 0.00 C ATOM 71 O ARG A 5 -6.259 -6.297 -0.017 1.00 0.00 O ATOM 72 CB ARG A 5 -7.178 -4.910 2.373 1.00 0.00 C ATOM 73 CG ARG A 5 -7.533 -3.878 3.421 1.00 0.00 C ATOM 74 CD ARG A 5 -8.944 -4.130 3.924 1.00 0.00 C ATOM 75 NE ARG A 5 -9.358 -3.205 4.984 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.346 -3.458 5.859 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.012 -4.611 5.798 1.00 0.00 N ATOM 78 NH2 ARG A 5 -10.671 -2.550 6.782 1.00 0.00 N ATOM 0 H ARG A 5 -6.367 -3.361 0.388 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.046 -4.766 2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.900 -4.837 1.560 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.293 -5.901 2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.826 -3.928 4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.460 -2.876 2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.640 -4.049 3.089 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.012 -5.152 4.297 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.866 -2.315 5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.772 -5.302 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.762 -4.803 6.462 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.169 -1.663 6.824 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.421 -2.743 7.446 1.00 0.00 H new HETATM 92 N DAR A 6 -4.487 -6.770 1.268 1.00 0.00 N HETATM 93 CA DAR A 6 -4.193 -8.003 0.570 1.00 0.00 C HETATM 94 CB DAR A 6 -3.313 -8.917 1.428 1.00 0.00 C HETATM 95 CG DAR A 6 -3.066 -10.284 0.818 1.00 0.00 C HETATM 96 CD DAR A 6 -2.159 -11.119 1.687 1.00 0.00 C HETATM 97 NE DAR A 6 -1.975 -12.466 1.147 1.00 0.00 N HETATM 98 CZ DAR A 6 -0.950 -13.271 1.422 1.00 0.00 C HETATM 99 NH1 DAR A 6 -0.964 -14.522 0.983 1.00 0.00 N HETATM 100 NH2 DAR A 6 0.113 -12.812 2.072 1.00 0.00 N HETATM 101 C DAR A 6 -3.521 -7.712 -0.763 1.00 0.00 C HETATM 102 O DAR A 6 -4.060 -8.031 -1.828 1.00 0.00 O HETATM 0 HH22 DAR A 6 0.893 -13.436 2.278 1.00 0.00 H new HETATM 0 HH21 DAR A 6 0.149 -11.836 2.365 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -0.182 -15.144 1.190 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -1.756 -14.863 0.438 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -4.016 -10.800 0.680 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -2.620 -10.168 -0.170 1.00 0.00 H new HETATM 0 HE DAR A 6 -2.689 -12.817 0.509 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -1.190 -10.628 1.777 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -2.578 -11.184 2.691 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -2.354 -8.427 1.597 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -3.782 -9.045 2.404 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.133 -8.520 0.378 1.00 0.00 H new HETATM 0 H DAR A 6 -4.116 -6.613 2.205 1.00 0.00 H new ATOM 116 N VAL A 7 -2.374 -7.095 -0.706 1.00 0.00 N ATOM 117 CA VAL A 7 -1.615 -6.783 -1.895 1.00 0.00 C ATOM 118 C VAL A 7 -0.229 -7.359 -1.754 1.00 0.00 C ATOM 119 O VAL A 7 0.212 -7.611 -0.639 1.00 0.00 O ATOM 120 CB VAL A 7 -1.532 -5.249 -2.176 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.899 -4.689 -2.530 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.958 -4.504 -0.980 1.00 0.00 C ATOM 0 H VAL A 7 -1.935 -6.792 0.163 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.132 -7.227 -2.746 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.865 -5.105 -3.026 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.816 -3.619 -2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.277 -5.189 -3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.587 -4.857 -1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.912 -3.438 -1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.596 -4.665 -0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.045 -4.874 -0.768 1.00 0.00 H new ATOM 132 N SER A 8 0.435 -7.564 -2.866 1.00 0.00 N ATOM 133 CA SER A 8 1.762 -8.134 -2.897 1.00 0.00 C ATOM 134 C SER A 8 2.749 -7.209 -2.166 1.00 0.00 C ATOM 135 O SER A 8 2.778 -6.020 -2.431 1.00 0.00 O ATOM 136 CB SER A 8 2.183 -8.351 -4.360 1.00 0.00 C ATOM 137 OG SER A 8 3.472 -8.933 -4.477 1.00 0.00 O ATOM 0 H SER A 8 0.064 -7.337 -3.789 1.00 0.00 H new ATOM 0 HA SER A 8 1.765 -9.096 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.453 -8.993 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.171 -7.395 -4.883 1.00 0.00 H new ATOM 0 HG SER A 8 3.692 -9.052 -5.424 1.00 0.00 H new ATOM 143 N PRO A 9 3.553 -7.763 -1.229 1.00 0.00 N ATOM 144 CA PRO A 9 4.520 -7.007 -0.393 1.00 0.00 C ATOM 145 C PRO A 9 5.381 -5.991 -1.174 1.00 0.00 C ATOM 146 O PRO A 9 5.537 -4.824 -0.753 1.00 0.00 O ATOM 147 CB PRO A 9 5.405 -8.106 0.166 1.00 0.00 C ATOM 148 CG PRO A 9 4.516 -9.288 0.269 1.00 0.00 C ATOM 149 CD PRO A 9 3.551 -9.196 -0.880 1.00 0.00 C ATOM 0 HA PRO A 9 4.002 -6.398 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.253 -8.304 -0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.812 -7.830 1.139 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.092 -10.212 0.219 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.986 -9.293 1.222 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.870 -9.813 -1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.556 -9.537 -0.594 1.00 0.00 H new ATOM 157 N GLU A 10 5.928 -6.420 -2.297 1.00 0.00 N ATOM 158 CA GLU A 10 6.748 -5.553 -3.119 1.00 0.00 C ATOM 159 C GLU A 10 5.901 -4.417 -3.696 1.00 0.00 C ATOM 160 O GLU A 10 6.275 -3.243 -3.612 1.00 0.00 O ATOM 161 CB GLU A 10 7.415 -6.346 -4.234 1.00 0.00 C ATOM 162 CG GLU A 10 8.354 -5.528 -5.093 1.00 0.00 C ATOM 163 CD GLU A 10 8.972 -6.340 -6.184 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.459 -6.327 -7.314 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.971 -7.026 -5.929 1.00 0.00 O ATOM 0 H GLU A 10 5.818 -7.367 -2.660 1.00 0.00 H new ATOM 0 HA GLU A 10 7.531 -5.120 -2.496 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.970 -7.175 -3.795 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.643 -6.780 -4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.809 -4.691 -5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.140 -5.105 -4.468 1.00 0.00 H new ATOM 172 N GLU A 11 4.740 -4.764 -4.223 1.00 0.00 N ATOM 173 CA GLU A 11 3.830 -3.782 -4.787 1.00 0.00 C ATOM 174 C GLU A 11 3.354 -2.844 -3.675 1.00 0.00 C ATOM 175 O GLU A 11 3.215 -1.668 -3.883 1.00 0.00 O ATOM 176 CB GLU A 11 2.642 -4.475 -5.460 1.00 0.00 C ATOM 177 CG GLU A 11 3.033 -5.449 -6.575 1.00 0.00 C ATOM 178 CD GLU A 11 3.723 -4.788 -7.754 1.00 0.00 C ATOM 179 OE1 GLU A 11 3.030 -4.312 -8.669 1.00 0.00 O ATOM 180 OE2 GLU A 11 4.969 -4.761 -7.807 1.00 0.00 O ATOM 0 H GLU A 11 4.403 -5.726 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 11 4.349 -3.200 -5.549 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.075 -5.016 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.979 -3.715 -5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.692 -6.213 -6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.137 -5.959 -6.930 1.00 0.00 H new ATOM 187 N CYS A 12 3.166 -3.407 -2.494 1.00 0.00 N ATOM 188 CA CYS A 12 2.789 -2.690 -1.279 1.00 0.00 C ATOM 189 C CYS A 12 3.765 -1.550 -0.978 1.00 0.00 C ATOM 190 O CYS A 12 3.354 -0.387 -0.844 1.00 0.00 O ATOM 191 CB CYS A 12 2.730 -3.678 -0.101 1.00 0.00 C ATOM 192 SG CYS A 12 2.580 -2.926 1.549 1.00 0.00 S ATOM 0 H CYS A 12 3.274 -4.410 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 12 1.805 -2.245 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.884 -4.348 -0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.630 -4.293 -0.120 1.00 0.00 H new ATOM 197 N ARG A 13 5.060 -1.865 -0.899 1.00 0.00 N ATOM 198 CA ARG A 13 6.058 -0.824 -0.639 1.00 0.00 C ATOM 199 C ARG A 13 6.130 0.168 -1.811 1.00 0.00 C ATOM 200 O ARG A 13 6.317 1.377 -1.618 1.00 0.00 O ATOM 201 CB ARG A 13 7.433 -1.420 -0.257 1.00 0.00 C ATOM 202 CG ARG A 13 8.017 -2.382 -1.270 1.00 0.00 C ATOM 203 CD ARG A 13 9.290 -3.034 -0.766 1.00 0.00 C ATOM 204 NE ARG A 13 9.834 -3.994 -1.743 1.00 0.00 N ATOM 205 CZ ARG A 13 10.609 -5.055 -1.448 1.00 0.00 C ATOM 206 NH1 ARG A 13 11.014 -5.266 -0.198 1.00 0.00 N ATOM 207 NH2 ARG A 13 11.007 -5.886 -2.416 1.00 0.00 N ATOM 0 H ARG A 13 5.436 -2.807 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 13 5.737 -0.256 0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.138 -0.602 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.336 -1.936 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.283 -3.153 -1.503 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.225 -1.849 -2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.034 -2.266 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.089 -3.547 0.175 1.00 0.00 H new ATOM 0 HE ARG A 13 9.604 -3.842 -2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.737 -4.622 0.543 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.601 -6.072 0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.724 -5.717 -3.381 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.594 -6.689 -2.190 1.00 0.00 H new ATOM 221 N LYS A 14 5.905 -0.339 -3.016 1.00 0.00 N ATOM 222 CA LYS A 14 5.833 0.506 -4.196 1.00 0.00 C ATOM 223 C LYS A 14 4.628 1.466 -4.119 1.00 0.00 C ATOM 224 O LYS A 14 4.738 2.630 -4.511 1.00 0.00 O ATOM 225 CB LYS A 14 5.810 -0.352 -5.463 1.00 0.00 C ATOM 226 CG LYS A 14 7.137 -1.068 -5.725 1.00 0.00 C ATOM 227 CD LYS A 14 7.016 -2.168 -6.772 1.00 0.00 C ATOM 228 CE LYS A 14 6.505 -1.663 -8.107 1.00 0.00 C ATOM 229 NZ LYS A 14 6.377 -2.765 -9.071 1.00 0.00 N ATOM 0 H LYS A 14 5.769 -1.333 -3.200 1.00 0.00 H new ATOM 0 HA LYS A 14 6.727 1.128 -4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.014 -1.092 -5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.569 0.279 -6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.879 -0.340 -6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.503 -1.498 -4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.991 -2.634 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.344 -2.942 -6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.538 -1.179 -7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.186 -0.908 -8.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.058 -2.390 -9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.299 -3.231 -9.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.683 -3.455 -8.719 1.00 0.00 H new ATOM 243 N TYR A 15 3.497 0.991 -3.585 1.00 0.00 N ATOM 244 CA TYR A 15 2.319 1.842 -3.379 1.00 0.00 C ATOM 245 C TYR A 15 2.626 2.914 -2.361 1.00 0.00 C ATOM 246 O TYR A 15 2.206 4.066 -2.517 1.00 0.00 O ATOM 247 CB TYR A 15 1.079 1.056 -2.905 1.00 0.00 C ATOM 248 CG TYR A 15 0.539 0.026 -3.869 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.005 -1.164 -3.401 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.563 0.235 -5.241 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.488 -2.111 -4.267 1.00 0.00 C ATOM 252 CE2 TYR A 15 0.072 -0.706 -6.107 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.453 -1.876 -5.615 1.00 0.00 C ATOM 254 OH TYR A 15 -0.938 -2.813 -6.480 1.00 0.00 O ATOM 0 H TYR A 15 3.372 0.023 -3.288 1.00 0.00 H new ATOM 0 HA TYR A 15 2.086 2.280 -4.350 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.327 0.554 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.285 1.769 -2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.024 -1.351 -2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.975 1.154 -5.632 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.900 -3.034 -3.886 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.098 -0.529 -7.172 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.840 -2.491 -7.400 1.00 0.00 H new ATOM 264 N LYS A 16 3.361 2.535 -1.320 1.00 0.00 N ATOM 265 CA LYS A 16 3.778 3.477 -0.289 1.00 0.00 C ATOM 266 C LYS A 16 4.618 4.585 -0.883 1.00 0.00 C ATOM 267 O LYS A 16 4.479 5.739 -0.514 1.00 0.00 O ATOM 268 CB LYS A 16 4.552 2.790 0.827 1.00 0.00 C ATOM 269 CG LYS A 16 3.738 1.813 1.662 1.00 0.00 C ATOM 270 CD LYS A 16 4.579 1.207 2.780 1.00 0.00 C ATOM 271 CE LYS A 16 5.132 2.285 3.713 1.00 0.00 C ATOM 272 NZ LYS A 16 5.939 1.716 4.797 1.00 0.00 N ATOM 0 H LYS A 16 3.681 1.578 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 16 2.870 3.903 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.396 2.256 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.965 3.553 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.876 2.326 2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.352 1.019 1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.973 0.505 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.404 0.639 2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.739 2.984 3.138 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.306 2.855 4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.293 2.482 5.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.354 1.068 5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.743 1.194 4.394 1.00 0.00 H new ATOM 286 N GLU A 17 5.479 4.218 -1.797 1.00 0.00 N ATOM 287 CA GLU A 17 6.321 5.172 -2.491 1.00 0.00 C ATOM 288 C GLU A 17 5.477 6.064 -3.420 1.00 0.00 C ATOM 289 O GLU A 17 5.632 7.287 -3.450 1.00 0.00 O ATOM 290 CB GLU A 17 7.368 4.405 -3.296 1.00 0.00 C ATOM 291 CG GLU A 17 8.409 5.263 -3.979 1.00 0.00 C ATOM 292 CD GLU A 17 9.428 4.440 -4.695 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.244 3.762 -4.023 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.453 4.447 -5.943 1.00 0.00 O ATOM 0 H GLU A 17 5.620 3.250 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 17 6.815 5.819 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.875 3.707 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.857 3.810 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.920 5.932 -4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.905 5.890 -3.238 1.00 0.00 H new ATOM 301 N GLU A 18 4.565 5.432 -4.126 1.00 0.00 N ATOM 302 CA GLU A 18 3.721 6.072 -5.122 1.00 0.00 C ATOM 303 C GLU A 18 2.760 7.094 -4.508 1.00 0.00 C ATOM 304 O GLU A 18 2.802 8.279 -4.843 1.00 0.00 O ATOM 305 CB GLU A 18 2.931 4.985 -5.877 1.00 0.00 C ATOM 306 CG GLU A 18 2.036 5.471 -7.014 1.00 0.00 C ATOM 307 CD GLU A 18 2.791 6.167 -8.112 1.00 0.00 C ATOM 308 OE1 GLU A 18 3.699 5.561 -8.711 1.00 0.00 O ATOM 309 OE2 GLU A 18 2.470 7.329 -8.429 1.00 0.00 O ATOM 0 H GLU A 18 4.382 4.434 -4.024 1.00 0.00 H new ATOM 0 HA GLU A 18 4.365 6.622 -5.808 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.641 4.265 -6.284 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.311 4.450 -5.158 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.501 4.620 -7.434 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.286 6.152 -6.611 1.00 0.00 H new ATOM 316 N TYR A 19 1.940 6.652 -3.587 1.00 0.00 N ATOM 317 CA TYR A 19 0.862 7.488 -3.091 1.00 0.00 C ATOM 318 C TYR A 19 1.233 8.236 -1.813 1.00 0.00 C ATOM 319 O TYR A 19 0.420 8.984 -1.272 1.00 0.00 O ATOM 320 CB TYR A 19 -0.399 6.654 -2.876 1.00 0.00 C ATOM 321 CG TYR A 19 -0.827 5.840 -4.084 1.00 0.00 C ATOM 322 CD1 TYR A 19 -1.534 6.413 -5.131 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.518 4.489 -4.169 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.917 5.661 -6.227 1.00 0.00 C ATOM 325 CE2 TYR A 19 -0.894 3.734 -5.254 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.593 4.321 -6.279 1.00 0.00 C ATOM 327 OH TYR A 19 -1.967 3.568 -7.360 1.00 0.00 O ATOM 0 H TYR A 19 1.993 5.725 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 19 0.671 8.244 -3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.234 5.977 -2.037 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.215 7.319 -2.593 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.789 7.462 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.030 4.021 -3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.466 6.120 -7.036 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.641 2.685 -5.300 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.659 2.646 -7.238 1.00 0.00 H new HETATM 337 N DSG A 20 2.441 8.031 -1.323 1.00 0.00 N HETATM 338 CA DSG A 20 2.914 8.733 -0.159 1.00 0.00 C HETATM 339 C DSG A 20 2.366 8.120 1.134 1.00 0.00 C HETATM 340 O DSG A 20 2.917 7.162 1.682 1.00 0.00 O HETATM 341 CB DSG A 20 4.442 8.777 -0.172 1.00 0.00 C HETATM 342 CG DSG A 20 5.056 9.393 1.053 1.00 0.00 C HETATM 343 OD1 DSG A 20 4.484 10.273 1.706 1.00 0.00 O HETATM 344 ND2 DSG A 20 6.207 8.931 1.387 1.00 0.00 N HETATM 0 HD22 DSG A 20 6.686 9.301 2.208 1.00 0.00 H new HETATM 0 HD21 DSG A 20 6.642 8.195 0.831 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.822 7.761 -0.282 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.770 9.336 -1.048 1.00 0.00 H new HETATM 0 HA DSG A 20 2.541 9.757 -0.191 1.00 0.00 H new ATOM 351 N CYS A 21 1.266 8.653 1.585 1.00 0.00 N ATOM 352 CA CYS A 21 0.624 8.191 2.786 1.00 0.00 C ATOM 353 C CYS A 21 -0.440 7.182 2.432 1.00 0.00 C ATOM 354 O CYS A 21 -1.497 7.543 1.914 1.00 0.00 O ATOM 355 CB CYS A 21 -0.005 9.364 3.554 1.00 0.00 C ATOM 356 SG CYS A 21 -0.925 8.889 5.068 1.00 0.00 S ATOM 0 H CYS A 21 0.785 9.427 1.127 1.00 0.00 H new ATOM 0 HA CYS A 21 1.374 7.725 3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.784 10.064 3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.683 9.895 2.886 1.00 0.00 H new ATOM 361 N VAL A 22 -0.146 5.924 2.656 1.00 0.00 N ATOM 362 CA VAL A 22 -1.087 4.845 2.432 1.00 0.00 C ATOM 363 C VAL A 22 -0.892 3.781 3.475 1.00 0.00 C ATOM 364 O VAL A 22 0.169 3.696 4.099 1.00 0.00 O ATOM 365 CB VAL A 22 -0.995 4.197 1.012 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.528 5.124 -0.053 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.431 3.792 0.692 1.00 0.00 C ATOM 0 H VAL A 22 0.762 5.614 3.003 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.079 5.292 2.502 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.616 3.301 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.449 4.642 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.573 5.354 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.947 6.046 -0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.468 3.344 -0.301 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.074 4.672 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.778 3.068 1.430 1.00 0.00 H new ATOM 377 N ARG A 23 -1.899 2.997 3.670 1.00 0.00 N ATOM 378 CA ARG A 23 -1.870 1.928 4.617 1.00 0.00 C ATOM 379 C ARG A 23 -1.873 0.638 3.843 1.00 0.00 C ATOM 380 O ARG A 23 -2.482 0.556 2.778 1.00 0.00 O ATOM 381 CB ARG A 23 -3.090 1.995 5.540 1.00 0.00 C ATOM 382 CG ARG A 23 -3.263 3.326 6.267 1.00 0.00 C ATOM 383 CD ARG A 23 -2.024 3.701 7.062 1.00 0.00 C ATOM 384 NE ARG A 23 -1.681 2.708 8.076 1.00 0.00 N ATOM 385 CZ ARG A 23 -0.498 2.638 8.704 1.00 0.00 C ATOM 386 NH1 ARG A 23 0.501 3.461 8.356 1.00 0.00 N ATOM 387 NH2 ARG A 23 -0.314 1.738 9.661 1.00 0.00 N ATOM 0 H ARG A 23 -2.783 3.081 3.167 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.980 1.999 5.242 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.986 1.798 4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.014 1.199 6.280 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.481 4.110 5.542 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.120 3.265 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.183 3.822 6.380 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.185 4.665 7.544 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.391 2.019 8.324 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.363 4.144 7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.399 3.404 8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.070 1.103 9.916 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.584 1.681 10.142 1.00 0.00 H new ATOM 401 N CYS A 24 -1.210 -0.343 4.334 1.00 0.00 N ATOM 402 CA CYS A 24 -1.093 -1.574 3.629 1.00 0.00 C ATOM 403 C CYS A 24 -1.301 -2.728 4.573 1.00 0.00 C ATOM 404 O CYS A 24 -0.681 -2.797 5.635 1.00 0.00 O ATOM 405 CB CYS A 24 0.287 -1.641 2.985 1.00 0.00 C ATOM 406 SG CYS A 24 0.626 -3.143 2.020 1.00 0.00 S ATOM 0 H CYS A 24 -0.732 -0.320 5.235 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.854 -1.634 2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.407 -0.776 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.039 -1.556 3.769 1.00 0.00 H new ATOM 411 N THR A 25 -2.196 -3.603 4.227 1.00 0.00 N ATOM 412 CA THR A 25 -2.442 -4.755 5.012 1.00 0.00 C ATOM 413 C THR A 25 -1.819 -5.966 4.308 1.00 0.00 C ATOM 414 O THR A 25 -2.383 -6.500 3.339 1.00 0.00 O ATOM 415 CB THR A 25 -3.950 -4.963 5.214 1.00 0.00 C ATOM 416 OG1 THR A 25 -4.559 -3.690 5.507 1.00 0.00 O ATOM 417 CG2 THR A 25 -4.200 -5.902 6.385 1.00 0.00 C ATOM 0 H THR A 25 -2.773 -3.530 3.389 1.00 0.00 H new ATOM 0 HA THR A 25 -1.993 -4.630 5.997 1.00 0.00 H new ATOM 0 HB THR A 25 -4.375 -5.395 4.308 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.426 -3.834 5.941 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.273 -6.041 6.517 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.731 -6.866 6.185 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.775 -5.473 7.292 1.00 0.00 H new ATOM 425 N GLU A 26 -0.628 -6.306 4.746 1.00 0.00 N ATOM 426 CA GLU A 26 0.158 -7.417 4.255 1.00 0.00 C ATOM 427 C GLU A 26 1.292 -7.636 5.243 1.00 0.00 C ATOM 428 O GLU A 26 1.182 -8.528 6.089 1.00 0.00 O ATOM 429 CB GLU A 26 0.707 -7.171 2.824 1.00 0.00 C ATOM 430 CG GLU A 26 1.668 -8.263 2.297 1.00 0.00 C ATOM 431 CD GLU A 26 1.058 -9.661 2.153 1.00 0.00 C ATOM 432 OE1 GLU A 26 0.817 -10.343 3.185 1.00 0.00 O ATOM 433 OE2 GLU A 26 0.872 -10.138 1.022 1.00 0.00 O ATOM 434 OXT GLU A 26 2.279 -6.852 5.243 1.00 0.00 O ATOM 0 H GLU A 26 -0.158 -5.791 5.490 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.472 -8.303 4.178 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.135 -7.087 2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.227 -6.213 2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.049 -7.949 1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.523 -8.326 2.970 1.00 0.00 H new TER 441 GLU A 26