USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 Single : A 1 TYR N :NH3+ 170:sc= 0.242 (180deg=0.0875) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.715 K(o=-0.72,f=-1.3) USER MOD Single : A 26 MET CE :methyl -127:sc= -5.16! (180deg=-14.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 147:sc= 1.49 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -2.920 14.426 -1.179 1.00 0.00 N ATOM 2 CA TYR A 1 -2.307 14.063 -2.489 1.00 0.00 C ATOM 3 C TYR A 1 -0.911 13.474 -2.274 1.00 0.00 C ATOM 4 O TYR A 1 0.089 14.091 -2.583 1.00 0.00 O ATOM 5 CB TYR A 1 -2.221 15.380 -3.262 1.00 0.00 C ATOM 6 CG TYR A 1 -3.609 15.831 -3.645 1.00 0.00 C ATOM 7 CD1 TYR A 1 -4.405 15.027 -4.470 1.00 0.00 C ATOM 8 CD2 TYR A 1 -4.101 17.054 -3.175 1.00 0.00 C ATOM 9 CE1 TYR A 1 -5.693 15.446 -4.825 1.00 0.00 C ATOM 10 CE2 TYR A 1 -5.390 17.474 -3.530 1.00 0.00 C ATOM 11 CZ TYR A 1 -6.185 16.669 -4.354 1.00 0.00 C ATOM 12 OH TYR A 1 -7.455 17.082 -4.704 1.00 0.00 O ATOM 0 H1 TYR A 1 -3.788 14.976 -1.342 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.153 13.560 -0.653 1.00 0.00 H new ATOM 0 H3 TYR A 1 -2.248 14.996 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 1 -2.888 13.312 -3.025 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.735 16.141 -2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.610 15.250 -4.155 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -4.025 14.083 -4.833 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -3.487 17.674 -2.539 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -6.307 14.826 -5.462 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -5.770 18.418 -3.168 1.00 0.00 H new ATOM 0 HH TYR A 1 -7.641 17.952 -4.292 1.00 0.00 H new ATOM 22 N GLY A 2 -0.833 12.283 -1.746 1.00 0.00 N ATOM 23 CA GLY A 2 0.500 11.660 -1.513 1.00 0.00 C ATOM 24 C GLY A 2 0.469 10.192 -1.943 1.00 0.00 C ATOM 25 O GLY A 2 0.477 9.879 -3.117 1.00 0.00 O ATOM 0 H GLY A 2 -1.633 11.716 -1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.265 12.197 -2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.767 11.734 -0.459 1.00 0.00 H new ATOM 29 N CYS A 3 0.442 9.288 -1.002 1.00 0.00 N ATOM 30 CA CYS A 3 0.419 7.840 -1.360 1.00 0.00 C ATOM 31 C CYS A 3 -0.942 7.225 -1.019 1.00 0.00 C ATOM 32 O CYS A 3 -1.456 7.389 0.069 1.00 0.00 O ATOM 33 CB CYS A 3 1.523 7.211 -0.510 1.00 0.00 C ATOM 34 SG CYS A 3 2.896 6.713 -1.577 1.00 0.00 S ATOM 0 H CYS A 3 0.435 9.488 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 3 0.577 7.675 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.870 7.923 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.134 6.346 0.028 1.00 0.00 H new ATOM 39 N LEU A 4 -1.526 6.514 -1.946 1.00 0.00 N ATOM 40 CA LEU A 4 -2.852 5.884 -1.684 1.00 0.00 C ATOM 41 C LEU A 4 -3.024 4.640 -2.554 1.00 0.00 C ATOM 42 O LEU A 4 -2.437 4.521 -3.610 1.00 0.00 O ATOM 43 CB LEU A 4 -3.884 6.949 -2.058 1.00 0.00 C ATOM 44 CG LEU A 4 -3.735 7.308 -3.537 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.119 7.503 -4.160 1.00 0.00 C ATOM 46 CD2 LEU A 4 -2.933 8.603 -3.668 1.00 0.00 C ATOM 0 H LEU A 4 -1.141 6.342 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.959 5.565 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.891 6.579 -1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.745 7.837 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.215 6.502 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.011 7.759 -5.214 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.693 6.581 -4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.641 8.308 -3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.826 8.860 -4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.454 9.408 -3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.946 8.466 -3.226 1.00 0.00 H new ATOM 58 N ASP A 5 -3.822 3.712 -2.113 1.00 0.00 N ATOM 59 CA ASP A 5 -4.032 2.472 -2.909 1.00 0.00 C ATOM 60 C ASP A 5 -5.071 2.713 -4.004 1.00 0.00 C ATOM 61 O ASP A 5 -5.592 3.801 -4.153 1.00 0.00 O ATOM 62 CB ASP A 5 -4.542 1.445 -1.902 1.00 0.00 C ATOM 63 CG ASP A 5 -5.902 1.890 -1.361 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.207 3.065 -1.478 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.615 1.049 -0.840 1.00 0.00 O ATOM 0 H ASP A 5 -4.339 3.757 -1.235 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.121 2.140 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.630 0.468 -2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.830 1.339 -1.083 1.00 0.00 H new ATOM 70 N ARG A 6 -5.374 1.706 -4.776 1.00 0.00 N ATOM 71 CA ARG A 6 -6.377 1.882 -5.867 1.00 0.00 C ATOM 72 C ARG A 6 -7.353 0.698 -5.903 1.00 0.00 C ATOM 73 O ARG A 6 -8.226 0.631 -6.747 1.00 0.00 O ATOM 74 CB ARG A 6 -5.554 1.941 -7.155 1.00 0.00 C ATOM 75 CG ARG A 6 -4.370 2.892 -6.962 1.00 0.00 C ATOM 76 CD ARG A 6 -4.145 3.697 -8.244 1.00 0.00 C ATOM 77 NE ARG A 6 -3.017 3.013 -8.935 1.00 0.00 N ATOM 78 CZ ARG A 6 -2.825 3.188 -10.216 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.627 3.958 -10.902 1.00 0.00 N ATOM 80 NH2 ARG A 6 -1.829 2.592 -10.813 1.00 0.00 N ATOM 0 H ARG A 6 -4.973 0.771 -4.700 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.982 2.778 -5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.195 0.945 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.177 2.282 -7.982 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.563 3.565 -6.127 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.472 2.326 -6.714 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.040 3.708 -8.866 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.900 4.735 -8.020 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.391 2.405 -8.406 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.406 4.425 -10.438 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.474 4.092 -11.901 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.201 1.990 -10.280 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.678 2.728 -11.813 1.00 0.00 H new ATOM 94 N ILE A 7 -7.221 -0.233 -4.995 1.00 0.00 N ATOM 95 CA ILE A 7 -8.152 -1.400 -4.989 1.00 0.00 C ATOM 96 C ILE A 7 -8.555 -1.754 -3.556 1.00 0.00 C ATOM 97 O ILE A 7 -8.117 -1.135 -2.605 1.00 0.00 O ATOM 98 CB ILE A 7 -7.379 -2.556 -5.638 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.937 -2.601 -5.114 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.355 -2.363 -7.155 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.903 -3.284 -3.745 1.00 0.00 C ATOM 0 H ILE A 7 -6.513 -0.236 -4.261 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.072 -1.184 -5.532 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.876 -3.493 -5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.302 -3.142 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.537 -1.590 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.806 -3.183 -7.618 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.376 -2.349 -7.536 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.866 -1.419 -7.394 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.877 -3.313 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.523 -2.725 -3.044 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.285 -4.301 -3.836 1.00 0.00 H new ATOM 113 N PHE A 8 -9.391 -2.745 -3.394 1.00 0.00 N ATOM 114 CA PHE A 8 -9.826 -3.142 -2.024 1.00 0.00 C ATOM 115 C PHE A 8 -9.495 -4.616 -1.772 1.00 0.00 C ATOM 116 O PHE A 8 -10.004 -5.227 -0.853 1.00 0.00 O ATOM 117 CB PHE A 8 -11.340 -2.925 -2.009 1.00 0.00 C ATOM 118 CG PHE A 8 -11.970 -3.675 -3.160 1.00 0.00 C ATOM 119 CD1 PHE A 8 -12.060 -3.073 -4.420 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.464 -4.971 -2.966 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.644 -3.766 -5.487 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.048 -5.664 -4.035 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.138 -5.062 -5.295 1.00 0.00 C ATOM 0 H PHE A 8 -9.792 -3.297 -4.152 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.324 -2.564 -1.248 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.758 -3.271 -1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.566 -1.862 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.679 -2.074 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.395 -5.436 -1.994 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.714 -3.301 -6.459 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.429 -6.664 -3.886 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.588 -5.596 -6.119 1.00 0.00 H new ATOM 133 N VAL A 9 -8.649 -5.191 -2.581 1.00 0.00 N ATOM 134 CA VAL A 9 -8.291 -6.624 -2.384 1.00 0.00 C ATOM 135 C VAL A 9 -6.943 -6.746 -1.671 1.00 0.00 C ATOM 136 O VAL A 9 -6.584 -7.800 -1.183 1.00 0.00 O ATOM 137 CB VAL A 9 -8.203 -7.210 -3.794 1.00 0.00 C ATOM 138 CG1 VAL A 9 -7.151 -6.444 -4.599 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.803 -8.686 -3.706 1.00 0.00 C ATOM 0 H VAL A 9 -8.191 -4.732 -3.368 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.023 -7.147 -1.768 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.171 -7.123 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.087 -6.861 -5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.433 -5.393 -4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.182 -6.532 -4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.740 -9.106 -4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.834 -8.772 -3.215 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.551 -9.232 -3.131 1.00 0.00 H new ATOM 149 N CYS A 10 -6.189 -5.681 -1.602 1.00 0.00 N ATOM 150 CA CYS A 10 -4.868 -5.756 -0.916 1.00 0.00 C ATOM 151 C CYS A 10 -5.022 -6.447 0.434 1.00 0.00 C ATOM 152 O CYS A 10 -4.114 -7.094 0.919 1.00 0.00 O ATOM 153 CB CYS A 10 -4.420 -4.311 -0.715 1.00 0.00 C ATOM 154 SG CYS A 10 -2.611 -4.246 -0.722 1.00 0.00 S ATOM 0 H CYS A 10 -6.429 -4.768 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.143 -6.324 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.822 -3.679 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.807 -3.925 0.228 1.00 0.00 H new ATOM 159 N THR A 11 -6.160 -6.316 1.051 1.00 0.00 N ATOM 160 CA THR A 11 -6.350 -6.971 2.368 1.00 0.00 C ATOM 161 C THR A 11 -5.975 -8.448 2.256 1.00 0.00 C ATOM 162 O THR A 11 -5.251 -8.981 3.074 1.00 0.00 O ATOM 163 CB THR A 11 -7.834 -6.810 2.697 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.111 -5.444 2.970 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.178 -7.660 3.920 1.00 0.00 C ATOM 0 H THR A 11 -6.960 -5.788 0.703 1.00 0.00 H new ATOM 0 HA THR A 11 -5.726 -6.533 3.147 1.00 0.00 H new ATOM 0 HB THR A 11 -8.435 -7.138 1.849 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.063 -5.339 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.236 -7.546 4.156 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.964 -8.707 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.579 -7.333 4.770 1.00 0.00 H new ATOM 173 N SER A 12 -6.451 -9.109 1.237 1.00 0.00 N ATOM 174 CA SER A 12 -6.108 -10.547 1.057 1.00 0.00 C ATOM 175 C SER A 12 -4.655 -10.668 0.597 1.00 0.00 C ATOM 176 O SER A 12 -4.014 -11.683 0.784 1.00 0.00 O ATOM 177 CB SER A 12 -7.059 -11.053 -0.026 1.00 0.00 C ATOM 178 OG SER A 12 -7.971 -11.983 0.544 1.00 0.00 O ATOM 0 H SER A 12 -7.062 -8.715 0.522 1.00 0.00 H new ATOM 0 HA SER A 12 -6.209 -11.122 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.603 -10.218 -0.468 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.494 -11.526 -0.829 1.00 0.00 H new ATOM 0 HG SER A 12 -8.583 -12.308 -0.149 1.00 0.00 H new ATOM 184 N TRP A 13 -4.130 -9.630 0.000 1.00 0.00 N ATOM 185 CA TRP A 13 -2.716 -9.675 -0.469 1.00 0.00 C ATOM 186 C TRP A 13 -1.768 -9.677 0.732 1.00 0.00 C ATOM 187 O TRP A 13 -1.008 -10.604 0.935 1.00 0.00 O ATOM 188 CB TRP A 13 -2.526 -8.399 -1.292 1.00 0.00 C ATOM 189 CG TRP A 13 -3.150 -8.567 -2.640 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.562 -9.742 -3.170 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.436 -7.545 -3.638 1.00 0.00 C ATOM 192 NE1 TRP A 13 -4.086 -9.506 -4.429 1.00 0.00 N ATOM 193 CE2 TRP A 13 -4.030 -8.165 -4.762 1.00 0.00 C ATOM 194 CE3 TRP A 13 -3.241 -6.153 -3.674 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.417 -7.429 -5.883 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.628 -5.409 -4.799 1.00 0.00 C ATOM 197 CH2 TRP A 13 -4.215 -6.045 -5.902 1.00 0.00 C ATOM 0 H TRP A 13 -4.620 -8.754 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.503 -10.571 -1.052 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.977 -7.552 -0.775 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.464 -8.179 -1.398 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.493 -10.707 -2.689 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.467 -10.232 -5.036 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.790 -5.653 -2.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.869 -7.924 -6.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.473 -4.340 -4.815 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.511 -5.467 -6.765 1.00 0.00 H new ATOM 208 N ALA A 14 -1.811 -8.648 1.535 1.00 0.00 N ATOM 209 CA ALA A 14 -0.916 -8.594 2.724 1.00 0.00 C ATOM 210 C ALA A 14 -1.024 -9.898 3.517 1.00 0.00 C ATOM 211 O ALA A 14 -0.077 -10.338 4.139 1.00 0.00 O ATOM 212 CB ALA A 14 -1.427 -7.415 3.551 1.00 0.00 C ATOM 0 H ALA A 14 -2.427 -7.844 1.418 1.00 0.00 H new ATOM 0 HA ALA A 14 0.132 -8.472 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.817 -7.308 4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.365 -6.502 2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.464 -7.593 3.836 1.00 0.00 H new ATOM 218 N ARG A 15 -2.170 -10.520 3.498 1.00 0.00 N ATOM 219 CA ARG A 15 -2.332 -11.796 4.254 1.00 0.00 C ATOM 220 C ARG A 15 -1.533 -12.920 3.585 1.00 0.00 C ATOM 221 O ARG A 15 -1.480 -14.030 4.076 1.00 0.00 O ATOM 222 CB ARG A 15 -3.828 -12.102 4.206 1.00 0.00 C ATOM 223 CG ARG A 15 -4.180 -13.075 5.334 1.00 0.00 C ATOM 224 CD ARG A 15 -5.462 -12.610 6.029 1.00 0.00 C ATOM 225 NE ARG A 15 -6.535 -12.807 5.017 1.00 0.00 N ATOM 226 CZ ARG A 15 -7.676 -12.183 5.140 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.887 -11.398 6.163 1.00 0.00 N ATOM 228 NH2 ARG A 15 -8.606 -12.344 4.240 1.00 0.00 N ATOM 0 H ARG A 15 -2.999 -10.203 2.995 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.965 -11.714 5.277 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.403 -11.182 4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.092 -12.535 3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.315 -14.080 4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.362 -13.126 6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.657 -13.191 6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.391 -11.565 6.332 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.379 -13.431 4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.160 -11.272 6.867 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.779 -10.912 6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.442 -12.957 3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.497 -11.857 4.335 1.00 0.00 H new ATOM 242 N LYS A 16 -0.911 -12.645 2.470 1.00 0.00 N ATOM 243 CA LYS A 16 -0.119 -13.704 1.779 1.00 0.00 C ATOM 244 C LYS A 16 1.347 -13.277 1.661 1.00 0.00 C ATOM 245 O LYS A 16 2.223 -14.088 1.436 1.00 0.00 O ATOM 246 CB LYS A 16 -0.754 -13.835 0.393 1.00 0.00 C ATOM 247 CG LYS A 16 -2.070 -14.606 0.508 1.00 0.00 C ATOM 248 CD LYS A 16 -2.549 -15.011 -0.887 1.00 0.00 C ATOM 249 CE LYS A 16 -3.852 -14.278 -1.215 1.00 0.00 C ATOM 250 NZ LYS A 16 -3.845 -14.123 -2.695 1.00 0.00 N ATOM 0 H LYS A 16 -0.917 -11.735 2.009 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.131 -14.649 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.934 -12.847 -0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.074 -14.353 -0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.932 -15.492 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.823 -13.989 0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.787 -14.769 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.705 -16.089 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.720 -14.847 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.896 -13.309 -0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.709 -13.628 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.012 -13.571 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.810 -15.061 -3.142 1.00 0.00 H new ATOM 264 N GLY A 17 1.620 -12.011 1.810 1.00 0.00 N ATOM 265 CA GLY A 17 3.029 -11.534 1.704 1.00 0.00 C ATOM 266 C GLY A 17 3.179 -10.663 0.457 1.00 0.00 C ATOM 267 O GLY A 17 4.273 -10.336 0.042 1.00 0.00 O ATOM 0 H GLY A 17 0.929 -11.285 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.299 -10.965 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.709 -12.384 1.651 1.00 0.00 H new ATOM 271 N PHE A 18 2.084 -10.283 -0.143 1.00 0.00 N ATOM 272 CA PHE A 18 2.152 -9.430 -1.364 1.00 0.00 C ATOM 273 C PHE A 18 3.053 -8.218 -1.115 1.00 0.00 C ATOM 274 O PHE A 18 3.868 -7.854 -1.939 1.00 0.00 O ATOM 275 CB PHE A 18 0.709 -8.982 -1.594 1.00 0.00 C ATOM 276 CG PHE A 18 0.319 -9.212 -3.035 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.358 -10.502 -3.576 1.00 0.00 C ATOM 278 CD2 PHE A 18 -0.092 -8.133 -3.826 1.00 0.00 C ATOM 279 CE1 PHE A 18 -0.013 -10.712 -4.910 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.464 -8.342 -5.158 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.425 -9.632 -5.701 1.00 0.00 C ATOM 0 H PHE A 18 1.142 -10.528 0.161 1.00 0.00 H new ATOM 0 HA PHE A 18 2.566 -9.959 -2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.039 -9.534 -0.935 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.603 -7.926 -1.344 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.674 -11.335 -2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.122 -7.138 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.019 -11.707 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.781 -7.509 -5.767 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.712 -9.794 -6.729 1.00 0.00 H new ATOM 291 N CYS A 19 2.903 -7.586 0.016 1.00 0.00 N ATOM 292 CA CYS A 19 3.738 -6.389 0.325 1.00 0.00 C ATOM 293 C CYS A 19 5.231 -6.741 0.250 1.00 0.00 C ATOM 294 O CYS A 19 6.076 -5.869 0.175 1.00 0.00 O ATOM 295 CB CYS A 19 3.314 -5.988 1.749 1.00 0.00 C ATOM 296 SG CYS A 19 4.687 -5.218 2.652 1.00 0.00 S ATOM 0 H CYS A 19 2.236 -7.847 0.742 1.00 0.00 H new ATOM 0 HA CYS A 19 3.593 -5.573 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.474 -5.295 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.969 -6.869 2.290 1.00 0.00 H new ATOM 301 N ASP A 20 5.567 -8.000 0.273 1.00 0.00 N ATOM 302 CA ASP A 20 7.009 -8.381 0.208 1.00 0.00 C ATOM 303 C ASP A 20 7.334 -9.017 -1.145 1.00 0.00 C ATOM 304 O ASP A 20 8.013 -8.435 -1.968 1.00 0.00 O ATOM 305 CB ASP A 20 7.206 -9.390 1.339 1.00 0.00 C ATOM 306 CG ASP A 20 8.514 -9.086 2.073 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.251 -8.238 1.601 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.754 -9.707 3.095 1.00 0.00 O ATOM 0 H ASP A 20 4.912 -8.779 0.334 1.00 0.00 H new ATOM 0 HA ASP A 20 7.666 -7.518 0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.367 -9.342 2.034 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.229 -10.403 0.937 1.00 0.00 H new ATOM 313 N VAL A 21 6.860 -10.210 -1.383 1.00 0.00 N ATOM 314 CA VAL A 21 7.148 -10.882 -2.683 1.00 0.00 C ATOM 315 C VAL A 21 6.665 -10.016 -3.851 1.00 0.00 C ATOM 316 O VAL A 21 7.317 -9.909 -4.870 1.00 0.00 O ATOM 317 CB VAL A 21 6.365 -12.194 -2.632 1.00 0.00 C ATOM 318 CG1 VAL A 21 4.866 -11.892 -2.554 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.654 -13.005 -3.897 1.00 0.00 C ATOM 0 H VAL A 21 6.286 -10.748 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 21 8.215 -11.047 -2.832 1.00 0.00 H new ATOM 0 HB VAL A 21 6.667 -12.764 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.308 -12.828 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.658 -11.310 -1.656 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.563 -11.323 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.097 -13.941 -3.864 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.350 -12.433 -4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.721 -13.219 -3.956 1.00 0.00 H new ATOM 329 N ARG A 22 5.525 -9.400 -3.709 1.00 0.00 N ATOM 330 CA ARG A 22 4.992 -8.543 -4.809 1.00 0.00 C ATOM 331 C ARG A 22 5.290 -7.068 -4.529 1.00 0.00 C ATOM 332 O ARG A 22 4.888 -6.201 -5.274 1.00 0.00 O ATOM 333 CB ARG A 22 3.486 -8.800 -4.820 1.00 0.00 C ATOM 334 CG ARG A 22 3.144 -9.743 -5.976 1.00 0.00 C ATOM 335 CD ARG A 22 3.683 -11.143 -5.667 1.00 0.00 C ATOM 336 NE ARG A 22 3.623 -11.879 -6.963 1.00 0.00 N ATOM 337 CZ ARG A 22 4.570 -11.728 -7.852 1.00 0.00 C ATOM 338 NH1 ARG A 22 5.558 -10.907 -7.630 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.523 -12.400 -8.970 1.00 0.00 N ATOM 0 H ARG A 22 4.937 -9.452 -2.877 1.00 0.00 H new ATOM 0 HA ARG A 22 5.449 -8.776 -5.771 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.173 -9.239 -3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.945 -7.860 -4.930 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.064 -9.781 -6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.578 -9.371 -6.904 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.704 -11.097 -5.287 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.081 -11.638 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 22 2.840 -12.503 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.595 -10.378 -6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.294 -10.794 -8.328 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.749 -13.040 -9.148 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.260 -12.285 -9.666 1.00 0.00 H new ATOM 353 N GLN A 23 5.977 -6.790 -3.449 1.00 0.00 N ATOM 354 CA GLN A 23 6.310 -5.375 -3.083 1.00 0.00 C ATOM 355 C GLN A 23 6.426 -4.478 -4.324 1.00 0.00 C ATOM 356 O GLN A 23 5.635 -3.576 -4.520 1.00 0.00 O ATOM 357 CB GLN A 23 7.660 -5.470 -2.370 1.00 0.00 C ATOM 358 CG GLN A 23 8.288 -4.079 -2.273 1.00 0.00 C ATOM 359 CD GLN A 23 9.618 -4.166 -1.523 1.00 0.00 C ATOM 360 OE1 GLN A 23 10.224 -5.217 -1.457 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.101 -3.098 -0.951 1.00 0.00 N ATOM 0 H GLN A 23 6.326 -7.491 -2.796 1.00 0.00 H new ATOM 0 HA GLN A 23 5.532 -4.929 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.527 -5.890 -1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.323 -6.142 -2.914 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.448 -3.671 -3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.611 -3.399 -1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.592 -2.216 -1.006 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.987 -3.145 -0.448 1.00 0.00 H new ATOM 370 N ARG A 24 7.410 -4.709 -5.152 1.00 0.00 N ATOM 371 CA ARG A 24 7.581 -3.859 -6.372 1.00 0.00 C ATOM 372 C ARG A 24 6.222 -3.545 -7.007 1.00 0.00 C ATOM 373 O ARG A 24 6.038 -2.511 -7.618 1.00 0.00 O ATOM 374 CB ARG A 24 8.441 -4.691 -7.323 1.00 0.00 C ATOM 375 CG ARG A 24 7.774 -6.045 -7.568 1.00 0.00 C ATOM 376 CD ARG A 24 8.758 -6.986 -8.267 1.00 0.00 C ATOM 377 NE ARG A 24 9.394 -6.155 -9.335 1.00 0.00 N ATOM 378 CZ ARG A 24 10.679 -5.877 -9.317 1.00 0.00 C ATOM 379 NH1 ARG A 24 11.453 -6.283 -8.343 1.00 0.00 N ATOM 380 NH2 ARG A 24 11.192 -5.170 -10.287 1.00 0.00 N ATOM 0 H ARG A 24 8.103 -5.448 -5.039 1.00 0.00 H new ATOM 0 HA ARG A 24 8.044 -2.900 -6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.572 -4.163 -8.267 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.435 -4.835 -6.899 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.451 -6.479 -6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.882 -5.916 -8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.502 -7.369 -7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.245 -7.849 -8.691 1.00 0.00 H new ATOM 0 HE ARG A 24 8.817 -5.795 -10.096 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.062 -6.828 -7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.447 -6.054 -8.352 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.597 -4.840 -11.047 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.187 -4.948 -10.285 1.00 0.00 H new ATOM 394 N LEU A 25 5.269 -4.423 -6.864 1.00 0.00 N ATOM 395 CA LEU A 25 3.924 -4.168 -7.456 1.00 0.00 C ATOM 396 C LEU A 25 2.982 -3.585 -6.396 1.00 0.00 C ATOM 397 O LEU A 25 2.227 -2.670 -6.659 1.00 0.00 O ATOM 398 CB LEU A 25 3.427 -5.540 -7.923 1.00 0.00 C ATOM 399 CG LEU A 25 1.913 -5.494 -8.140 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.531 -6.427 -9.291 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.200 -5.947 -6.863 1.00 0.00 C ATOM 0 H LEU A 25 5.362 -5.307 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 25 3.963 -3.450 -8.275 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.928 -5.823 -8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.675 -6.299 -7.181 1.00 0.00 H new ATOM 0 HG LEU A 25 1.614 -4.474 -8.384 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.452 -6.393 -9.444 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.037 -6.107 -10.202 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.831 -7.446 -9.048 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.121 -5.914 -7.017 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.501 -6.966 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.469 -5.284 -6.041 1.00 0.00 H new ATOM 413 N MET A 26 3.019 -4.110 -5.200 1.00 0.00 N ATOM 414 CA MET A 26 2.122 -3.589 -4.125 1.00 0.00 C ATOM 415 C MET A 26 2.620 -2.233 -3.615 1.00 0.00 C ATOM 416 O MET A 26 1.986 -1.596 -2.798 1.00 0.00 O ATOM 417 CB MET A 26 2.194 -4.632 -3.010 1.00 0.00 C ATOM 418 CG MET A 26 0.856 -4.680 -2.271 1.00 0.00 C ATOM 419 SD MET A 26 1.147 -4.758 -0.486 1.00 0.00 S ATOM 420 CE MET A 26 -0.112 -6.000 -0.105 1.00 0.00 C ATOM 0 H MET A 26 3.631 -4.877 -4.920 1.00 0.00 H new ATOM 0 HA MET A 26 1.104 -3.436 -4.484 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.426 -5.612 -3.428 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.997 -4.383 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.263 -3.798 -2.514 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.282 -5.549 -2.594 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.763 -5.627 0.686 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.704 -6.203 -0.997 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.372 -6.919 0.226 1.00 0.00 H new ATOM 430 N LYS A 27 3.754 -1.792 -4.083 1.00 0.00 N ATOM 431 CA LYS A 27 4.293 -0.482 -3.615 1.00 0.00 C ATOM 432 C LYS A 27 3.683 0.669 -4.418 1.00 0.00 C ATOM 433 O LYS A 27 3.698 1.807 -3.994 1.00 0.00 O ATOM 434 CB LYS A 27 5.799 -0.565 -3.877 1.00 0.00 C ATOM 435 CG LYS A 27 6.525 -0.977 -2.596 1.00 0.00 C ATOM 436 CD LYS A 27 7.419 0.171 -2.123 1.00 0.00 C ATOM 437 CE LYS A 27 8.830 -0.009 -2.688 1.00 0.00 C ATOM 438 NZ LYS A 27 9.430 1.355 -2.670 1.00 0.00 N ATOM 0 H LYS A 27 4.331 -2.280 -4.768 1.00 0.00 H new ATOM 0 HA LYS A 27 4.061 -0.295 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.001 -1.287 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.171 0.399 -4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.802 -1.231 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.125 -1.869 -2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.005 1.125 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.453 0.194 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.412 -0.704 -2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.801 -0.414 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.400 1.313 -3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.859 1.993 -3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.451 1.712 -1.694 1.00 0.00 H new ATOM 452 N ARG A 28 3.171 0.390 -5.585 1.00 0.00 N ATOM 453 CA ARG A 28 2.590 1.481 -6.419 1.00 0.00 C ATOM 454 C ARG A 28 1.057 1.517 -6.347 1.00 0.00 C ATOM 455 O ARG A 28 0.444 2.497 -6.721 1.00 0.00 O ATOM 456 CB ARG A 28 3.040 1.157 -7.844 1.00 0.00 C ATOM 457 CG ARG A 28 4.568 1.089 -7.893 1.00 0.00 C ATOM 458 CD ARG A 28 5.050 1.211 -9.342 1.00 0.00 C ATOM 459 NE ARG A 28 5.403 2.652 -9.510 1.00 0.00 N ATOM 460 CZ ARG A 28 4.530 3.513 -9.974 1.00 0.00 C ATOM 461 NH1 ARG A 28 3.335 3.132 -10.346 1.00 0.00 N ATOM 462 NH2 ARG A 28 4.863 4.769 -10.077 1.00 0.00 N ATOM 0 H ARG A 28 3.130 -0.542 -5.996 1.00 0.00 H new ATOM 0 HA ARG A 28 2.924 2.459 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.613 0.207 -8.165 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.677 1.919 -8.534 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.996 1.890 -7.290 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.913 0.148 -7.464 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.911 0.569 -9.527 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.272 0.911 -10.044 1.00 0.00 H new ATOM 0 HE ARG A 28 6.339 2.972 -9.260 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.069 2.150 -10.278 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.670 3.817 -10.704 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.795 5.074 -9.798 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.191 5.447 -10.437 1.00 0.00 H new ATOM 476 N LEU A 29 0.420 0.464 -5.906 1.00 0.00 N ATOM 477 CA LEU A 29 -1.074 0.482 -5.871 1.00 0.00 C ATOM 478 C LEU A 29 -1.637 0.177 -4.475 1.00 0.00 C ATOM 479 O LEU A 29 -2.836 0.071 -4.304 1.00 0.00 O ATOM 480 CB LEU A 29 -1.492 -0.605 -6.858 1.00 0.00 C ATOM 481 CG LEU A 29 -0.916 -1.954 -6.420 1.00 0.00 C ATOM 482 CD1 LEU A 29 -2.049 -2.868 -5.951 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.198 -2.605 -7.605 1.00 0.00 C ATOM 0 H LEU A 29 0.859 -0.394 -5.574 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.458 1.469 -6.127 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.579 -0.663 -6.910 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.138 -0.356 -7.858 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.212 -1.800 -5.602 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.637 -3.828 -5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.566 -2.405 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.753 -3.023 -6.768 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.214 -3.566 -7.297 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.906 -2.757 -8.420 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.610 -1.955 -7.942 1.00 0.00 H new ATOM 495 N CYS A 30 -0.812 0.036 -3.478 1.00 0.00 N ATOM 496 CA CYS A 30 -1.358 -0.259 -2.118 1.00 0.00 C ATOM 497 C CYS A 30 -0.331 0.079 -1.034 1.00 0.00 C ATOM 498 O CYS A 30 0.060 -0.768 -0.258 1.00 0.00 O ATOM 499 CB CYS A 30 -1.666 -1.757 -2.130 1.00 0.00 C ATOM 500 SG CYS A 30 -2.183 -2.289 -0.481 1.00 0.00 S ATOM 0 H CYS A 30 0.203 0.110 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.243 0.337 -1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.452 -1.970 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.784 -2.316 -2.443 1.00 0.00 H new ATOM 505 N PRO A 31 0.071 1.318 -1.017 1.00 0.00 N ATOM 506 CA PRO A 31 1.056 1.781 -0.013 1.00 0.00 C ATOM 507 C PRO A 31 0.374 1.986 1.345 1.00 0.00 C ATOM 508 O PRO A 31 1.001 2.368 2.313 1.00 0.00 O ATOM 509 CB PRO A 31 1.539 3.112 -0.576 1.00 0.00 C ATOM 510 CG PRO A 31 0.417 3.602 -1.442 1.00 0.00 C ATOM 511 CD PRO A 31 -0.344 2.391 -1.928 1.00 0.00 C ATOM 0 HA PRO A 31 1.866 1.071 0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.759 3.821 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.456 2.987 -1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.239 4.267 -0.880 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.805 4.175 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.421 2.554 -1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.097 2.153 -2.963 1.00 0.00 H new ATOM 519 N ARG A 32 -0.907 1.745 1.420 1.00 0.00 N ATOM 520 CA ARG A 32 -1.631 1.939 2.711 1.00 0.00 C ATOM 521 C ARG A 32 -1.497 0.700 3.604 1.00 0.00 C ATOM 522 O ARG A 32 -1.766 0.748 4.789 1.00 0.00 O ATOM 523 CB ARG A 32 -3.092 2.155 2.314 1.00 0.00 C ATOM 524 CG ARG A 32 -3.637 0.884 1.659 1.00 0.00 C ATOM 525 CD ARG A 32 -4.644 0.214 2.596 1.00 0.00 C ATOM 526 NE ARG A 32 -5.357 -0.778 1.744 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.496 -1.283 2.137 1.00 0.00 C ATOM 528 NH1 ARG A 32 -7.015 -0.922 3.279 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.117 -2.150 1.384 1.00 0.00 N ATOM 0 H ARG A 32 -1.484 1.422 0.644 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.228 2.777 3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.685 2.407 3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.172 2.995 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.115 1.128 0.710 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.819 0.198 1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.143 -0.272 3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.336 0.942 3.018 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.955 -1.064 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.531 -0.244 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.904 -1.318 3.583 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.713 -2.432 0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.006 -2.546 1.689 1.00 0.00 H new ATOM 543 N SER A 33 -1.092 -0.410 3.051 1.00 0.00 N ATOM 544 CA SER A 33 -0.952 -1.646 3.875 1.00 0.00 C ATOM 545 C SER A 33 0.385 -1.646 4.622 1.00 0.00 C ATOM 546 O SER A 33 0.432 -1.582 5.834 1.00 0.00 O ATOM 547 CB SER A 33 -1.000 -2.797 2.872 1.00 0.00 C ATOM 548 OG SER A 33 -2.304 -2.883 2.315 1.00 0.00 O ATOM 0 H SER A 33 -0.852 -0.516 2.065 1.00 0.00 H new ATOM 0 HA SER A 33 -1.735 -1.724 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.265 -2.637 2.083 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.740 -3.734 3.364 1.00 0.00 H new ATOM 0 HG SER A 33 -2.243 -3.186 1.385 1.00 0.00 H new ATOM 554 N CYS A 34 1.473 -1.727 3.905 1.00 0.00 N ATOM 555 CA CYS A 34 2.809 -1.740 4.569 1.00 0.00 C ATOM 556 C CYS A 34 3.347 -0.318 4.709 1.00 0.00 C ATOM 557 O CYS A 34 4.515 -0.110 4.974 1.00 0.00 O ATOM 558 CB CYS A 34 3.703 -2.542 3.631 1.00 0.00 C ATOM 559 SG CYS A 34 3.789 -4.260 4.186 1.00 0.00 S ATOM 0 H CYS A 34 1.495 -1.785 2.887 1.00 0.00 H new ATOM 0 HA CYS A 34 2.764 -2.168 5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.312 -2.498 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.702 -2.108 3.607 1.00 0.00 H new ATOM 564 N ASP A 35 2.514 0.665 4.521 1.00 0.00 N ATOM 565 CA ASP A 35 2.998 2.068 4.634 1.00 0.00 C ATOM 566 C ASP A 35 4.206 2.266 3.715 1.00 0.00 C ATOM 567 O ASP A 35 5.135 2.981 4.035 1.00 0.00 O ATOM 568 CB ASP A 35 3.399 2.235 6.100 1.00 0.00 C ATOM 569 CG ASP A 35 2.297 1.667 6.998 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.367 2.398 7.292 1.00 0.00 O ATOM 571 OD2 ASP A 35 2.402 0.511 7.371 1.00 0.00 O ATOM 0 H ASP A 35 1.525 0.560 4.295 1.00 0.00 H new ATOM 0 HA ASP A 35 2.244 2.799 4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.340 1.720 6.292 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.560 3.289 6.326 1.00 0.00 H new ATOM 576 N PHE A 36 4.196 1.630 2.575 1.00 0.00 N ATOM 577 CA PHE A 36 5.339 1.770 1.625 1.00 0.00 C ATOM 578 C PHE A 36 5.758 3.237 1.502 1.00 0.00 C ATOM 579 O PHE A 36 6.880 3.545 1.153 1.00 0.00 O ATOM 580 CB PHE A 36 4.803 1.252 0.289 1.00 0.00 C ATOM 581 CG PHE A 36 4.556 -0.239 0.371 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.399 -1.057 1.138 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.480 -0.806 -0.324 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.163 -2.434 1.207 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.247 -2.182 -0.253 1.00 0.00 C ATOM 586 CZ PHE A 36 4.089 -2.996 0.511 1.00 0.00 C ATOM 0 H PHE A 36 3.444 1.018 2.259 1.00 0.00 H new ATOM 0 HA PHE A 36 6.220 1.220 1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.877 1.768 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.517 1.467 -0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.230 -0.624 1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.830 -0.179 -0.916 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.811 -3.064 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.416 -2.617 -0.789 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.909 -4.060 0.563 1.00 0.00 H new ATOM 596 N CYS A 37 4.867 4.146 1.784 1.00 0.00 N ATOM 597 CA CYS A 37 5.219 5.591 1.679 1.00 0.00 C ATOM 598 C CYS A 37 4.171 6.443 2.400 1.00 0.00 C ATOM 599 O CYS A 37 3.050 6.017 2.598 1.00 0.00 O ATOM 600 CB CYS A 37 5.223 5.891 0.177 1.00 0.00 C ATOM 601 SG CYS A 37 3.751 5.170 -0.596 1.00 0.00 S ATOM 602 OXT CYS A 37 4.491 7.640 2.808 1.00 0.00 O ATOM 0 H CYS A 37 3.911 3.952 2.082 1.00 0.00 H new ATOM 0 HA CYS A 37 6.181 5.818 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.241 6.968 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.123 5.483 -0.282 1.00 0.00 H new TER 608 CYS A 37