USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 211 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 3 ASN : amide:sc= -0.0276 X(o=-0.028,f=0) USER MOD Single : A 8 SER OG : rot -89:sc= 0.55 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.349 -3.910 0.439 1.00 0.00 N ATOM 14 CA CYS A 2 12.133 -3.112 0.766 1.00 0.00 C ATOM 15 C CYS A 2 11.574 -3.532 2.129 1.00 0.00 C ATOM 16 O CYS A 2 11.321 -4.695 2.375 1.00 0.00 O ATOM 17 CB CYS A 2 11.135 -3.436 -0.345 1.00 0.00 C ATOM 18 SG CYS A 2 10.684 -5.187 -0.258 1.00 0.00 S ATOM 0 HA CYS A 2 12.344 -2.044 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.245 -2.815 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.571 -3.210 -1.318 1.00 0.00 H new ATOM 23 N ASN A 3 11.380 -2.595 3.016 1.00 0.00 N ATOM 24 CA ASN A 3 10.838 -2.944 4.361 1.00 0.00 C ATOM 25 C ASN A 3 9.307 -2.926 4.334 1.00 0.00 C ATOM 26 O ASN A 3 8.699 -2.139 3.639 1.00 0.00 O ATOM 27 CB ASN A 3 11.371 -1.857 5.296 1.00 0.00 C ATOM 28 CG ASN A 3 12.053 -2.510 6.501 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.183 -2.199 6.818 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.407 -3.411 7.191 1.00 0.00 N ATOM 0 H ASN A 3 11.573 -1.604 2.869 1.00 0.00 H new ATOM 0 HA ASN A 3 11.138 -3.941 4.682 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.079 -1.220 4.765 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.554 -1.217 5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.852 -3.853 7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.458 -3.673 6.925 1.00 0.00 H new ATOM 37 N ASP A 4 8.681 -3.789 5.088 1.00 0.00 N ATOM 38 CA ASP A 4 7.191 -3.820 5.104 1.00 0.00 C ATOM 39 C ASP A 4 6.639 -2.561 5.778 1.00 0.00 C ATOM 40 O ASP A 4 5.674 -1.977 5.327 1.00 0.00 O ATOM 41 CB ASP A 4 6.832 -5.065 5.916 1.00 0.00 C ATOM 42 CG ASP A 4 7.601 -5.052 7.239 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.100 -4.470 8.186 1.00 0.00 O ATOM 44 OD2 ASP A 4 8.678 -5.626 7.281 1.00 0.00 O ATOM 0 H ASP A 4 9.137 -4.473 5.693 1.00 0.00 H new ATOM 0 HA ASP A 4 6.768 -3.850 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.759 -5.090 6.107 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.076 -5.964 5.350 1.00 0.00 H new ATOM 49 N ARG A 5 7.242 -2.135 6.855 1.00 0.00 N ATOM 50 CA ARG A 5 6.745 -0.912 7.551 1.00 0.00 C ATOM 51 C ARG A 5 7.091 0.337 6.736 1.00 0.00 C ATOM 52 O ARG A 5 6.348 1.300 6.712 1.00 0.00 O ATOM 53 CB ARG A 5 7.475 -0.896 8.895 1.00 0.00 C ATOM 54 CG ARG A 5 6.893 0.211 9.776 1.00 0.00 C ATOM 55 CD ARG A 5 6.376 -0.393 11.085 1.00 0.00 C ATOM 56 NE ARG A 5 7.085 0.357 12.158 1.00 0.00 N ATOM 57 CZ ARG A 5 8.340 0.105 12.416 1.00 0.00 C ATOM 58 NH1 ARG A 5 8.978 -0.814 11.740 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.960 0.770 13.352 1.00 0.00 N ATOM 0 H ARG A 5 8.055 -2.579 7.282 1.00 0.00 H new ATOM 0 HA ARG A 5 5.662 -0.919 7.676 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.371 -1.862 9.389 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.541 -0.730 8.740 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.655 0.961 9.986 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.082 0.718 9.253 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.295 -0.281 11.172 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.591 -1.460 11.140 1.00 0.00 H new ATOM 0 HE ARG A 5 6.589 1.070 12.693 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.496 -1.336 11.009 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.958 -1.009 11.944 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.464 1.487 13.882 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.940 0.573 13.554 1.00 0.00 H new ATOM 73 N ASP A 6 8.209 0.327 6.062 1.00 0.00 N ATOM 74 CA ASP A 6 8.597 1.515 5.248 1.00 0.00 C ATOM 75 C ASP A 6 7.816 1.518 3.934 1.00 0.00 C ATOM 76 O ASP A 6 7.809 2.489 3.203 1.00 0.00 O ATOM 77 CB ASP A 6 10.093 1.345 4.984 1.00 0.00 C ATOM 78 CG ASP A 6 10.717 2.710 4.691 1.00 0.00 C ATOM 79 OD1 ASP A 6 9.988 3.597 4.278 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.914 2.845 4.883 1.00 0.00 O ATOM 0 H ASP A 6 8.869 -0.450 6.040 1.00 0.00 H new ATOM 0 HA ASP A 6 8.381 2.456 5.754 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.576 0.890 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.250 0.673 4.141 1.00 0.00 H new ATOM 85 N CYS A 7 7.149 0.438 3.634 1.00 0.00 N ATOM 86 CA CYS A 7 6.355 0.376 2.375 1.00 0.00 C ATOM 87 C CYS A 7 4.910 0.787 2.659 1.00 0.00 C ATOM 88 O CYS A 7 4.300 1.519 1.904 1.00 0.00 O ATOM 89 CB CYS A 7 6.424 -1.085 1.937 1.00 0.00 C ATOM 90 SG CYS A 7 7.993 -1.384 1.089 1.00 0.00 S ATOM 0 H CYS A 7 7.120 -0.405 4.207 1.00 0.00 H new ATOM 0 HA CYS A 7 6.735 1.046 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.335 -1.740 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.590 -1.317 1.275 1.00 0.00 H new ATOM 95 N SER A 8 4.359 0.323 3.748 1.00 0.00 N ATOM 96 CA SER A 8 2.956 0.692 4.086 1.00 0.00 C ATOM 97 C SER A 8 2.874 2.185 4.413 1.00 0.00 C ATOM 98 O SER A 8 1.919 2.854 4.073 1.00 0.00 O ATOM 99 CB SER A 8 2.609 -0.148 5.315 1.00 0.00 C ATOM 100 OG SER A 8 3.693 -0.103 6.235 1.00 0.00 O ATOM 0 H SER A 8 4.819 -0.295 4.417 1.00 0.00 H new ATOM 0 HA SER A 8 2.267 0.506 3.262 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.702 0.232 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.409 -1.178 5.021 1.00 0.00 H new ATOM 0 HG SER A 8 4.320 -0.830 6.038 1.00 0.00 H new ATOM 106 N LEU A 9 3.872 2.712 5.071 1.00 0.00 N ATOM 107 CA LEU A 9 3.851 4.163 5.416 1.00 0.00 C ATOM 108 C LEU A 9 3.934 5.011 4.144 1.00 0.00 C ATOM 109 O LEU A 9 3.488 6.140 4.110 1.00 0.00 O ATOM 110 CB LEU A 9 5.091 4.379 6.286 1.00 0.00 C ATOM 111 CG LEU A 9 4.765 4.024 7.735 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.057 3.984 8.554 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.826 5.082 8.320 1.00 0.00 C ATOM 0 H LEU A 9 4.698 2.202 5.384 1.00 0.00 H new ATOM 0 HA LEU A 9 2.935 4.453 5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.913 3.761 5.925 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.419 5.416 6.220 1.00 0.00 H new ATOM 0 HG LEU A 9 4.282 3.048 7.769 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.824 3.731 9.588 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.728 3.232 8.138 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.540 4.961 8.519 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.593 4.829 9.354 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.311 6.058 8.285 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.905 5.113 7.738 1.00 0.00 H new ATOM 125 N ASP A 10 4.504 4.476 3.100 1.00 0.00 N ATOM 126 CA ASP A 10 4.621 5.253 1.830 1.00 0.00 C ATOM 127 C ASP A 10 3.266 5.318 1.117 1.00 0.00 C ATOM 128 O ASP A 10 2.838 6.366 0.675 1.00 0.00 O ATOM 129 CB ASP A 10 5.633 4.478 0.986 1.00 0.00 C ATOM 130 CG ASP A 10 6.599 5.459 0.319 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.247 6.203 1.037 1.00 0.00 O ATOM 132 OD2 ASP A 10 6.676 5.448 -0.898 1.00 0.00 O ATOM 0 H ASP A 10 4.895 3.534 3.070 1.00 0.00 H new ATOM 0 HA ASP A 10 4.935 6.282 2.004 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.185 3.777 1.613 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.116 3.889 0.229 1.00 0.00 H new ATOM 137 N CYS A 11 2.593 4.207 0.997 1.00 0.00 N ATOM 138 CA CYS A 11 1.271 4.206 0.306 1.00 0.00 C ATOM 139 C CYS A 11 0.241 4.996 1.119 1.00 0.00 C ATOM 140 O CYS A 11 -0.518 5.780 0.584 1.00 0.00 O ATOM 141 CB CYS A 11 0.869 2.734 0.225 1.00 0.00 C ATOM 142 SG CYS A 11 2.240 1.765 -0.450 1.00 0.00 S ATOM 0 H CYS A 11 2.900 3.300 1.347 1.00 0.00 H new ATOM 0 HA CYS A 11 1.323 4.673 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.603 2.365 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.013 2.622 -0.405 1.00 0.00 H new ATOM 147 N ILE A 12 0.206 4.794 2.408 1.00 0.00 N ATOM 148 CA ILE A 12 -0.781 5.531 3.250 1.00 0.00 C ATOM 149 C ILE A 12 -0.509 7.037 3.199 1.00 0.00 C ATOM 150 O ILE A 12 -1.420 7.839 3.165 1.00 0.00 O ATOM 151 CB ILE A 12 -0.571 4.995 4.665 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.062 3.546 4.737 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.360 5.849 5.657 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.314 2.810 5.850 1.00 0.00 C ATOM 0 H ILE A 12 0.816 4.152 2.914 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.805 5.386 2.905 1.00 0.00 H new ATOM 0 HB ILE A 12 0.489 5.035 4.915 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.135 3.523 4.928 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.898 3.047 3.782 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.210 5.466 6.666 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.013 6.881 5.605 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.420 5.810 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.663 1.779 5.902 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.755 2.821 5.639 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.501 3.305 6.803 1.00 0.00 H new ATOM 166 N MET A 13 0.736 7.427 3.192 1.00 0.00 N ATOM 167 CA MET A 13 1.056 8.883 3.142 1.00 0.00 C ATOM 168 C MET A 13 0.591 9.482 1.813 1.00 0.00 C ATOM 169 O MET A 13 -0.028 10.527 1.774 1.00 0.00 O ATOM 170 CB MET A 13 2.578 8.960 3.262 1.00 0.00 C ATOM 171 CG MET A 13 2.973 10.299 3.885 1.00 0.00 C ATOM 172 SD MET A 13 2.893 10.172 5.689 1.00 0.00 S ATOM 173 CE MET A 13 4.649 10.463 6.014 1.00 0.00 C ATOM 0 H MET A 13 1.543 6.804 3.219 1.00 0.00 H new ATOM 0 HA MET A 13 0.557 9.442 3.933 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.947 8.138 3.876 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.037 8.855 2.279 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.981 10.574 3.573 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.305 11.086 3.535 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.831 10.428 7.088 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.243 9.694 5.520 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.933 11.443 5.630 1.00 0.00 H new ATOM 183 N LYS A 14 0.886 8.829 0.721 1.00 0.00 N ATOM 184 CA LYS A 14 0.462 9.364 -0.605 1.00 0.00 C ATOM 185 C LYS A 14 -1.066 9.418 -0.693 1.00 0.00 C ATOM 186 O LYS A 14 -1.629 10.273 -1.349 1.00 0.00 O ATOM 187 CB LYS A 14 1.023 8.374 -1.626 1.00 0.00 C ATOM 188 CG LYS A 14 2.543 8.528 -1.703 1.00 0.00 C ATOM 189 CD LYS A 14 3.036 8.054 -3.072 1.00 0.00 C ATOM 190 CE LYS A 14 3.556 9.252 -3.870 1.00 0.00 C ATOM 191 NZ LYS A 14 3.462 8.833 -5.296 1.00 0.00 N ATOM 0 H LYS A 14 1.402 7.949 0.690 1.00 0.00 H new ATOM 0 HA LYS A 14 0.824 10.378 -0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.764 7.354 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.578 8.553 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.822 9.570 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.018 7.947 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.827 7.314 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.225 7.567 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.958 10.143 -3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.583 9.493 -3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.801 9.603 -5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.047 7.987 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.472 8.616 -5.530 1.00 0.00 H new ATOM 205 N GLY A 15 -1.743 8.515 -0.037 1.00 0.00 N ATOM 206 CA GLY A 15 -3.232 8.520 -0.086 1.00 0.00 C ATOM 207 C GLY A 15 -3.752 7.085 -0.191 1.00 0.00 C ATOM 208 O GLY A 15 -4.939 6.840 -0.108 1.00 0.00 O ATOM 0 H GLY A 15 -1.329 7.775 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.633 8.997 0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.575 9.104 -0.940 1.00 0.00 H new ATOM 212 N TYR A 16 -2.876 6.134 -0.371 1.00 0.00 N ATOM 213 CA TYR A 16 -3.328 4.719 -0.480 1.00 0.00 C ATOM 214 C TYR A 16 -3.675 4.170 0.905 1.00 0.00 C ATOM 215 O TYR A 16 -3.723 4.898 1.878 1.00 0.00 O ATOM 216 CB TYR A 16 -2.136 3.972 -1.076 1.00 0.00 C ATOM 217 CG TYR A 16 -1.854 4.501 -2.462 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.571 4.011 -3.559 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.876 5.488 -2.648 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.311 4.505 -4.843 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.616 5.981 -3.933 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.334 5.490 -5.030 1.00 0.00 C ATOM 223 OH TYR A 16 -1.078 5.978 -6.295 1.00 0.00 O ATOM 0 H TYR A 16 -1.869 6.276 -0.447 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.222 4.612 -1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.259 4.099 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.347 2.903 -1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.325 3.251 -3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.324 5.868 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.864 4.126 -5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.139 6.740 -4.078 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.372 6.656 -6.247 1.00 0.00 H new ATOM 233 N ASN A 17 -3.924 2.894 1.006 1.00 0.00 N ATOM 234 CA ASN A 17 -4.273 2.307 2.331 1.00 0.00 C ATOM 235 C ASN A 17 -3.233 1.262 2.746 1.00 0.00 C ATOM 236 O ASN A 17 -2.819 1.206 3.887 1.00 0.00 O ATOM 237 CB ASN A 17 -5.639 1.652 2.126 1.00 0.00 C ATOM 238 CG ASN A 17 -6.427 1.697 3.436 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.534 2.195 3.477 1.00 0.00 O ATOM 240 ND2 ASN A 17 -5.898 1.196 4.519 1.00 0.00 N ATOM 0 H ASN A 17 -3.901 2.233 0.230 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.294 3.059 3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.189 2.170 1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.514 0.620 1.800 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.414 1.223 5.398 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.968 0.777 4.486 1.00 0.00 H new ATOM 247 N PHE A 18 -2.808 0.431 1.833 1.00 0.00 N ATOM 248 CA PHE A 18 -1.797 -0.607 2.188 1.00 0.00 C ATOM 249 C PHE A 18 -1.087 -1.117 0.932 1.00 0.00 C ATOM 250 O PHE A 18 -1.588 -1.003 -0.168 1.00 0.00 O ATOM 251 CB PHE A 18 -2.593 -1.737 2.850 1.00 0.00 C ATOM 252 CG PHE A 18 -3.880 -1.972 2.091 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.844 -2.513 0.800 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.107 -1.648 2.681 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.037 -2.730 0.099 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.299 -1.865 1.980 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.264 -2.406 0.689 1.00 0.00 C ATOM 0 H PHE A 18 -3.115 0.425 0.860 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.025 -0.212 2.848 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.999 -2.651 2.867 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.813 -1.480 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.897 -2.763 0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.134 -1.231 3.677 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.010 -3.147 -0.897 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.246 -1.615 2.435 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.184 -2.573 0.149 1.00 0.00 H new ATOM 267 N GLY A 19 0.080 -1.682 1.090 1.00 0.00 N ATOM 268 CA GLY A 19 0.828 -2.203 -0.090 1.00 0.00 C ATOM 269 C GLY A 19 1.581 -3.475 0.306 1.00 0.00 C ATOM 270 O GLY A 19 1.146 -4.225 1.156 1.00 0.00 O ATOM 0 H GLY A 19 0.548 -1.805 1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.138 -2.415 -0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.529 -1.450 -0.452 1.00 0.00 H new ATOM 274 N LYS A 20 2.710 -3.722 -0.301 1.00 0.00 N ATOM 275 CA LYS A 20 3.487 -4.948 0.046 1.00 0.00 C ATOM 276 C LYS A 20 4.814 -4.971 -0.723 1.00 0.00 C ATOM 277 O LYS A 20 5.031 -4.194 -1.630 1.00 0.00 O ATOM 278 CB LYS A 20 2.600 -6.116 -0.385 1.00 0.00 C ATOM 279 CG LYS A 20 2.070 -5.863 -1.798 1.00 0.00 C ATOM 280 CD LYS A 20 1.937 -7.195 -2.539 1.00 0.00 C ATOM 281 CE LYS A 20 0.877 -7.070 -3.635 1.00 0.00 C ATOM 282 NZ LYS A 20 0.140 -8.362 -3.607 1.00 0.00 N ATOM 0 H LYS A 20 3.127 -3.131 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 20 3.733 -4.992 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.168 -7.046 -0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.769 -6.231 0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.103 -5.363 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.746 -5.200 -2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.895 -7.476 -2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.661 -7.985 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.209 -6.230 -3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.335 -6.898 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.605 -8.352 -4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.800 -9.142 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.291 -8.496 -2.670 1.00 0.00 H new ATOM 296 N CYS A 21 5.700 -5.861 -0.364 1.00 0.00 N ATOM 297 CA CYS A 21 7.013 -5.935 -1.071 1.00 0.00 C ATOM 298 C CYS A 21 6.903 -6.850 -2.295 1.00 0.00 C ATOM 299 O CYS A 21 6.235 -7.862 -2.267 1.00 0.00 O ATOM 300 CB CYS A 21 7.982 -6.529 -0.048 1.00 0.00 C ATOM 301 SG CYS A 21 8.925 -5.198 0.735 1.00 0.00 S ATOM 0 H CYS A 21 5.572 -6.539 0.387 1.00 0.00 H new ATOM 0 HA CYS A 21 7.344 -4.960 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.431 -7.091 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.659 -7.230 -0.537 1.00 0.00 H new ATOM 306 N VAL A 22 7.558 -6.498 -3.368 1.00 0.00 N ATOM 307 CA VAL A 22 7.493 -7.349 -4.593 1.00 0.00 C ATOM 308 C VAL A 22 8.903 -7.587 -5.146 1.00 0.00 C ATOM 309 O VAL A 22 9.305 -6.990 -6.123 1.00 0.00 O ATOM 310 CB VAL A 22 6.653 -6.550 -5.587 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.363 -7.409 -6.818 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.332 -6.146 -4.927 1.00 0.00 C ATOM 0 H VAL A 22 8.134 -5.660 -3.450 1.00 0.00 H new ATOM 0 HA VAL A 22 7.061 -8.330 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 22 7.200 -5.656 -5.888 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.763 -6.838 -7.527 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.302 -7.700 -7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.816 -8.303 -6.517 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.731 -5.575 -5.635 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.787 -7.041 -4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.536 -5.534 -4.049 1.00 0.00 H new ATOM 322 N ARG A 23 9.654 -8.458 -4.525 1.00 0.00 N ATOM 323 CA ARG A 23 11.036 -8.735 -5.014 1.00 0.00 C ATOM 324 C ARG A 23 11.877 -7.456 -4.978 1.00 0.00 C ATOM 325 O ARG A 23 12.113 -6.828 -5.993 1.00 0.00 O ATOM 326 CB ARG A 23 10.862 -9.222 -6.453 1.00 0.00 C ATOM 327 CG ARG A 23 11.223 -10.706 -6.536 1.00 0.00 C ATOM 328 CD ARG A 23 10.659 -11.297 -7.829 1.00 0.00 C ATOM 329 NE ARG A 23 9.283 -11.749 -7.477 1.00 0.00 N ATOM 330 CZ ARG A 23 9.109 -12.857 -6.807 1.00 0.00 C ATOM 331 NH1 ARG A 23 10.139 -13.575 -6.443 1.00 0.00 N ATOM 332 NH2 ARG A 23 7.902 -13.247 -6.499 1.00 0.00 N ATOM 0 H ARG A 23 9.370 -8.989 -3.701 1.00 0.00 H new ATOM 0 HA ARG A 23 11.550 -9.471 -4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.833 -9.068 -6.778 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.498 -8.644 -7.123 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.306 -10.830 -6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.820 -11.238 -5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.639 -10.554 -8.627 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.269 -12.128 -8.183 1.00 0.00 H new ATOM 0 HE ARG A 23 8.476 -11.193 -7.760 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.083 -13.271 -6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.999 -14.439 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.098 -12.687 -6.781 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.763 -14.112 -5.976 1.00 0.00 H new ATOM 346 N GLY A 24 12.331 -7.066 -3.820 1.00 0.00 N ATOM 347 CA GLY A 24 13.156 -5.829 -3.721 1.00 0.00 C ATOM 348 C GLY A 24 12.323 -4.621 -4.155 1.00 0.00 C ATOM 349 O GLY A 24 12.839 -3.540 -4.357 1.00 0.00 O ATOM 0 H GLY A 24 12.167 -7.550 -2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.506 -5.694 -2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.041 -5.919 -4.351 1.00 0.00 H new ATOM 353 N SER A 25 11.037 -4.794 -4.297 1.00 0.00 N ATOM 354 CA SER A 25 10.173 -3.654 -4.715 1.00 0.00 C ATOM 355 C SER A 25 8.970 -3.539 -3.775 1.00 0.00 C ATOM 356 O SER A 25 8.783 -4.346 -2.887 1.00 0.00 O ATOM 357 CB SER A 25 9.715 -4.000 -6.131 1.00 0.00 C ATOM 358 OG SER A 25 9.904 -2.870 -6.972 1.00 0.00 O ATOM 0 H SER A 25 10.548 -5.675 -4.142 1.00 0.00 H new ATOM 0 HA SER A 25 10.699 -2.700 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.281 -4.850 -6.512 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.665 -4.293 -6.125 1.00 0.00 H new ATOM 0 HG SER A 25 9.613 -3.087 -7.882 1.00 0.00 H new ATOM 364 N CYS A 26 8.152 -2.540 -3.963 1.00 0.00 N ATOM 365 CA CYS A 26 6.965 -2.377 -3.079 1.00 0.00 C ATOM 366 C CYS A 26 5.860 -1.612 -3.813 1.00 0.00 C ATOM 367 O CYS A 26 6.099 -0.587 -4.419 1.00 0.00 O ATOM 368 CB CYS A 26 7.475 -1.574 -1.884 1.00 0.00 C ATOM 369 SG CYS A 26 7.503 -2.634 -0.419 1.00 0.00 S ATOM 0 H CYS A 26 8.254 -1.831 -4.689 1.00 0.00 H new ATOM 0 HA CYS A 26 6.538 -3.333 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.475 -1.191 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.832 -0.711 -1.710 1.00 0.00 H new ATOM 374 N GLN A 27 4.652 -2.104 -3.763 1.00 0.00 N ATOM 375 CA GLN A 27 3.534 -1.406 -4.460 1.00 0.00 C ATOM 376 C GLN A 27 2.449 -1.003 -3.458 1.00 0.00 C ATOM 377 O GLN A 27 2.513 -1.338 -2.291 1.00 0.00 O ATOM 378 CB GLN A 27 2.991 -2.431 -5.455 1.00 0.00 C ATOM 379 CG GLN A 27 3.930 -2.518 -6.660 1.00 0.00 C ATOM 380 CD GLN A 27 3.172 -2.130 -7.929 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.952 -0.963 -8.187 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.759 -3.065 -8.740 1.00 0.00 N ATOM 0 H GLN A 27 4.391 -2.958 -3.270 1.00 0.00 H new ATOM 0 HA GLN A 27 3.862 -0.491 -4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.904 -3.407 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.991 -2.144 -5.780 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.784 -1.856 -6.517 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.324 -3.530 -6.755 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.943 -4.045 -8.525 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.252 -2.816 -9.589 1.00 0.00 H new ATOM 391 N CYS A 28 1.453 -0.290 -3.906 1.00 0.00 N ATOM 392 CA CYS A 28 0.362 0.134 -2.982 1.00 0.00 C ATOM 393 C CYS A 28 -1.000 -0.274 -3.551 1.00 0.00 C ATOM 394 O CYS A 28 -1.215 -0.248 -4.747 1.00 0.00 O ATOM 395 CB CYS A 28 0.477 1.657 -2.908 1.00 0.00 C ATOM 396 SG CYS A 28 2.164 2.115 -2.439 1.00 0.00 S ATOM 0 H CYS A 28 1.347 0.018 -4.873 1.00 0.00 H new ATOM 0 HA CYS A 28 0.448 -0.330 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.224 2.098 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.233 2.051 -2.181 1.00 0.00 H new ATOM 401 N ARG A 29 -1.920 -0.650 -2.706 1.00 0.00 N ATOM 402 CA ARG A 29 -3.265 -1.060 -3.203 1.00 0.00 C ATOM 403 C ARG A 29 -4.354 -0.196 -2.560 1.00 0.00 C ATOM 404 O ARG A 29 -4.226 0.247 -1.435 1.00 0.00 O ATOM 405 CB ARG A 29 -3.416 -2.521 -2.776 1.00 0.00 C ATOM 406 CG ARG A 29 -2.434 -3.388 -3.566 1.00 0.00 C ATOM 407 CD ARG A 29 -2.627 -3.144 -5.065 1.00 0.00 C ATOM 408 NE ARG A 29 -2.271 -4.437 -5.715 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.260 -4.537 -7.017 1.00 0.00 C ATOM 410 NH1 ARG A 29 -2.565 -3.505 -7.757 1.00 0.00 N ATOM 411 NH2 ARG A 29 -1.947 -5.672 -7.581 1.00 0.00 N ATOM 0 H ARG A 29 -1.800 -0.691 -1.694 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.361 -0.939 -4.282 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.226 -2.620 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.438 -2.858 -2.951 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.410 -3.151 -3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.595 -4.441 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.655 -2.859 -5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.988 -2.335 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.035 -5.247 -5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.813 -2.618 -7.318 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.556 -3.586 -8.774 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.711 -6.480 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.938 -5.751 -8.598 1.00 0.00 H new ATOM 425 N ARG A 30 -5.424 0.045 -3.266 1.00 0.00 N ATOM 426 CA ARG A 30 -6.522 0.880 -2.697 1.00 0.00 C ATOM 427 C ARG A 30 -7.631 -0.015 -2.135 1.00 0.00 C ATOM 428 O ARG A 30 -7.562 -1.226 -2.211 1.00 0.00 O ATOM 429 CB ARG A 30 -7.044 1.704 -3.874 1.00 0.00 C ATOM 430 CG ARG A 30 -6.268 3.020 -3.961 1.00 0.00 C ATOM 431 CD ARG A 30 -7.193 4.126 -4.475 1.00 0.00 C ATOM 432 NE ARG A 30 -6.501 4.681 -5.671 1.00 0.00 N ATOM 433 CZ ARG A 30 -6.525 4.030 -6.805 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.156 2.891 -6.894 1.00 0.00 N ATOM 435 NH2 ARG A 30 -5.917 4.522 -7.849 1.00 0.00 N ATOM 0 H ARG A 30 -5.587 -0.300 -4.212 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.178 1.512 -1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.934 1.143 -4.802 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.108 1.905 -3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.874 3.287 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.413 2.907 -4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.175 3.730 -4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.349 4.894 -3.717 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.007 5.571 -5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.632 2.507 -6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.173 2.385 -7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.424 5.412 -7.780 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.934 4.016 -8.735 1.00 0.00 H new