USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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= -0.117 X(o=-0.12,f=-0.57) USER MOD Single : A 8 SER OG : rot 180:sc= -0.867 USER MOD Single : A 13 MET CE :methyl -153:sc= -0.0086 (180deg=-0.948) 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 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= -1.39 (180deg=-3.36!) USER MOD Single : A 25 SER OG : rot 94:sc= 1.25 USER MOD Single : A 27 GLN : amide:sc= -0.0785 X(o=-0.079,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.158 -3.181 0.864 1.00 0.00 N ATOM 14 CA CYS A 2 11.707 -2.858 0.755 1.00 0.00 C ATOM 15 C CYS A 2 10.963 -3.327 2.008 1.00 0.00 C ATOM 16 O CYS A 2 9.934 -3.968 1.926 1.00 0.00 O ATOM 17 CB CYS A 2 11.222 -3.624 -0.475 1.00 0.00 C ATOM 18 SG CYS A 2 11.248 -5.400 -0.126 1.00 0.00 S ATOM 0 HA CYS A 2 11.529 -1.786 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.212 -3.309 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.859 -3.401 -1.331 1.00 0.00 H new ATOM 23 N ASN A 3 11.475 -3.016 3.166 1.00 0.00 N ATOM 24 CA ASN A 3 10.797 -3.446 4.422 1.00 0.00 C ATOM 25 C ASN A 3 9.285 -3.233 4.306 1.00 0.00 C ATOM 26 O ASN A 3 8.824 -2.339 3.624 1.00 0.00 O ATOM 27 CB ASN A 3 11.383 -2.552 5.516 1.00 0.00 C ATOM 28 CG ASN A 3 12.384 -3.355 6.347 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.111 -4.474 6.736 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.542 -2.830 6.640 1.00 0.00 N ATOM 0 H ASN A 3 12.334 -2.482 3.298 1.00 0.00 H new ATOM 0 HA ASN A 3 10.953 -4.504 4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.875 -1.688 5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.586 -2.171 6.155 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.216 -3.358 7.194 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.773 -1.891 6.315 1.00 0.00 H new ATOM 37 N ASP A 4 8.509 -4.048 4.969 1.00 0.00 N ATOM 38 CA ASP A 4 7.028 -3.892 4.897 1.00 0.00 C ATOM 39 C ASP A 4 6.596 -2.603 5.602 1.00 0.00 C ATOM 40 O ASP A 4 5.644 -1.958 5.210 1.00 0.00 O ATOM 41 CB ASP A 4 6.464 -5.114 5.623 1.00 0.00 C ATOM 42 CG ASP A 4 7.019 -6.389 4.985 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.702 -6.276 3.980 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.755 -7.456 5.514 1.00 0.00 O ATOM 0 H ASP A 4 8.837 -4.814 5.557 1.00 0.00 H new ATOM 0 HA ASP A 4 6.670 -3.827 3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.731 -5.078 6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.375 -5.112 5.569 1.00 0.00 H new ATOM 49 N ARG A 5 7.291 -2.222 6.638 1.00 0.00 N ATOM 50 CA ARG A 5 6.921 -0.974 7.368 1.00 0.00 C ATOM 51 C ARG A 5 7.281 0.255 6.529 1.00 0.00 C ATOM 52 O ARG A 5 6.531 1.208 6.453 1.00 0.00 O ATOM 53 CB ARG A 5 7.747 -1.008 8.654 1.00 0.00 C ATOM 54 CG ARG A 5 7.582 -2.371 9.330 1.00 0.00 C ATOM 55 CD ARG A 5 7.142 -2.173 10.783 1.00 0.00 C ATOM 56 NE ARG A 5 5.652 -2.186 10.737 1.00 0.00 N ATOM 57 CZ ARG A 5 4.962 -2.163 11.848 1.00 0.00 C ATOM 58 NH1 ARG A 5 5.574 -2.128 13.001 1.00 0.00 N ATOM 59 NH2 ARG A 5 3.658 -2.175 11.802 1.00 0.00 N ATOM 0 H ARG A 5 8.099 -2.720 7.012 1.00 0.00 H new ATOM 0 HA ARG A 5 5.852 -0.916 7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.798 -0.827 8.429 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.424 -0.214 9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.844 -2.967 8.794 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.522 -2.922 9.296 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.525 -2.968 11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.517 -1.232 11.185 1.00 0.00 H new ATOM 0 HE ARG A 5 5.170 -2.213 9.838 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.593 -2.118 13.037 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.033 -2.110 13.865 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.180 -2.202 10.902 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.117 -2.157 12.667 1.00 0.00 H new ATOM 73 N ASP A 6 8.422 0.240 5.897 1.00 0.00 N ATOM 74 CA ASP A 6 8.826 1.409 5.061 1.00 0.00 C ATOM 75 C ASP A 6 8.125 1.354 3.702 1.00 0.00 C ATOM 76 O ASP A 6 8.354 2.178 2.839 1.00 0.00 O ATOM 77 CB ASP A 6 10.339 1.268 4.891 1.00 0.00 C ATOM 78 CG ASP A 6 11.042 2.455 5.552 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.751 2.723 6.705 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.860 3.076 4.894 1.00 0.00 O ATOM 0 H ASP A 6 9.092 -0.529 5.922 1.00 0.00 H new ATOM 0 HA ASP A 6 8.554 2.360 5.519 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.680 0.335 5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.594 1.225 3.832 1.00 0.00 H new ATOM 85 N CYS A 7 7.272 0.386 3.503 1.00 0.00 N ATOM 86 CA CYS A 7 6.557 0.276 2.199 1.00 0.00 C ATOM 87 C CYS A 7 5.085 0.663 2.368 1.00 0.00 C ATOM 88 O CYS A 7 4.459 1.170 1.458 1.00 0.00 O ATOM 89 CB CYS A 7 6.682 -1.193 1.801 1.00 0.00 C ATOM 90 SG CYS A 7 6.377 -1.365 0.026 1.00 0.00 S ATOM 0 H CYS A 7 7.039 -0.334 4.187 1.00 0.00 H new ATOM 0 HA CYS A 7 6.975 0.940 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.677 -1.564 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.969 -1.795 2.363 1.00 0.00 H new ATOM 95 N SER A 8 4.528 0.429 3.523 1.00 0.00 N ATOM 96 CA SER A 8 3.095 0.781 3.747 1.00 0.00 C ATOM 97 C SER A 8 2.984 2.181 4.361 1.00 0.00 C ATOM 98 O SER A 8 2.149 2.974 3.973 1.00 0.00 O ATOM 99 CB SER A 8 2.575 -0.274 4.722 1.00 0.00 C ATOM 100 OG SER A 8 1.743 0.352 5.689 1.00 0.00 O ATOM 0 H SER A 8 5.002 0.009 4.323 1.00 0.00 H new ATOM 0 HA SER A 8 2.523 0.795 2.819 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.015 -1.039 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.409 -0.775 5.213 1.00 0.00 H new ATOM 0 HG SER A 8 1.406 -0.322 6.316 1.00 0.00 H new ATOM 106 N LEU A 9 3.814 2.488 5.319 1.00 0.00 N ATOM 107 CA LEU A 9 3.752 3.833 5.959 1.00 0.00 C ATOM 108 C LEU A 9 3.902 4.932 4.902 1.00 0.00 C ATOM 109 O LEU A 9 3.126 5.865 4.850 1.00 0.00 O ATOM 110 CB LEU A 9 4.931 3.859 6.933 1.00 0.00 C ATOM 111 CG LEU A 9 4.626 2.953 8.127 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.924 2.626 8.868 1.00 0.00 C ATOM 113 CD2 LEU A 9 3.666 3.671 9.078 1.00 0.00 C ATOM 0 H LEU A 9 4.533 1.865 5.687 1.00 0.00 H new ATOM 0 HA LEU A 9 2.801 4.008 6.463 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.839 3.524 6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.113 4.878 7.273 1.00 0.00 H new ATOM 0 HG LEU A 9 4.168 2.029 7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.705 1.980 9.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.610 2.115 8.192 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.383 3.549 9.222 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.448 3.027 9.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.126 4.594 9.430 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.740 3.904 8.553 1.00 0.00 H new ATOM 125 N ASP A 10 4.896 4.830 4.062 1.00 0.00 N ATOM 126 CA ASP A 10 5.095 5.873 3.012 1.00 0.00 C ATOM 127 C ASP A 10 3.913 5.877 2.036 1.00 0.00 C ATOM 128 O ASP A 10 3.384 6.917 1.691 1.00 0.00 O ATOM 129 CB ASP A 10 6.380 5.466 2.291 1.00 0.00 C ATOM 130 CG ASP A 10 6.752 6.539 1.265 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.878 7.306 0.895 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.905 6.575 0.867 1.00 0.00 O ATOM 0 H ASP A 10 5.578 4.072 4.056 1.00 0.00 H new ATOM 0 HA ASP A 10 5.161 6.876 3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.189 5.340 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.242 4.505 1.795 1.00 0.00 H new ATOM 137 N CYS A 11 3.498 4.725 1.589 1.00 0.00 N ATOM 138 CA CYS A 11 2.353 4.668 0.635 1.00 0.00 C ATOM 139 C CYS A 11 1.069 5.135 1.323 1.00 0.00 C ATOM 140 O CYS A 11 0.208 5.732 0.708 1.00 0.00 O ATOM 141 CB CYS A 11 2.244 3.200 0.231 1.00 0.00 C ATOM 142 SG CYS A 11 1.839 3.092 -1.530 1.00 0.00 S ATOM 0 H CYS A 11 3.900 3.822 1.841 1.00 0.00 H new ATOM 0 HA CYS A 11 2.503 5.316 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.183 2.685 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.475 2.704 0.824 1.00 0.00 H new ATOM 147 N ILE A 12 0.935 4.877 2.595 1.00 0.00 N ATOM 148 CA ILE A 12 -0.294 5.319 3.312 1.00 0.00 C ATOM 149 C ILE A 12 -0.369 6.846 3.296 1.00 0.00 C ATOM 150 O ILE A 12 -1.424 7.425 3.126 1.00 0.00 O ATOM 151 CB ILE A 12 -0.134 4.792 4.738 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.500 3.307 4.775 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.057 5.566 5.682 1.00 0.00 C ATOM 154 CD1 ILE A 12 0.067 2.668 6.043 1.00 0.00 C ATOM 0 H ILE A 12 1.620 4.382 3.166 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.210 4.947 2.853 1.00 0.00 H new ATOM 0 HB ILE A 12 0.900 4.923 5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.583 3.189 4.750 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.104 2.803 3.894 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.940 5.187 6.697 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.798 6.624 5.658 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.092 5.439 5.364 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.196 1.610 6.066 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.152 2.773 6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.351 3.165 6.919 1.00 0.00 H new ATOM 166 N MET A 13 0.747 7.502 3.460 1.00 0.00 N ATOM 167 CA MET A 13 0.742 8.990 3.438 1.00 0.00 C ATOM 168 C MET A 13 0.490 9.476 2.010 1.00 0.00 C ATOM 169 O MET A 13 -0.045 10.544 1.788 1.00 0.00 O ATOM 170 CB MET A 13 2.140 9.397 3.910 1.00 0.00 C ATOM 171 CG MET A 13 2.301 10.913 3.791 1.00 0.00 C ATOM 172 SD MET A 13 3.973 11.300 3.214 1.00 0.00 S ATOM 173 CE MET A 13 4.873 10.414 4.511 1.00 0.00 C ATOM 0 H MET A 13 1.660 7.072 3.608 1.00 0.00 H new ATOM 0 HA MET A 13 -0.035 9.420 4.069 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.291 9.085 4.944 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.898 8.893 3.311 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.563 11.314 3.096 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.120 11.385 4.756 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.850 10.876 4.657 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.308 10.459 5.442 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.004 9.373 4.216 1.00 0.00 H new ATOM 183 N LYS A 14 0.867 8.688 1.038 1.00 0.00 N ATOM 184 CA LYS A 14 0.647 9.089 -0.381 1.00 0.00 C ATOM 185 C LYS A 14 -0.853 9.207 -0.668 1.00 0.00 C ATOM 186 O LYS A 14 -1.284 10.058 -1.421 1.00 0.00 O ATOM 187 CB LYS A 14 1.260 7.961 -1.209 1.00 0.00 C ATOM 188 CG LYS A 14 2.784 7.986 -1.063 1.00 0.00 C ATOM 189 CD LYS A 14 3.421 8.264 -2.427 1.00 0.00 C ATOM 190 CE LYS A 14 3.079 9.689 -2.868 1.00 0.00 C ATOM 191 NZ LYS A 14 3.513 9.764 -4.293 1.00 0.00 N ATOM 0 H LYS A 14 1.319 7.782 1.167 1.00 0.00 H new ATOM 0 HA LYS A 14 1.094 10.056 -0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.869 6.999 -0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.983 8.074 -2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.079 8.754 -0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.139 7.033 -0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.502 8.140 -2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.058 7.547 -3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.012 9.888 -2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.599 10.427 -2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.311 10.713 -4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.534 9.577 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.996 9.054 -4.851 1.00 0.00 H new ATOM 205 N GLY A 15 -1.651 8.362 -0.073 1.00 0.00 N ATOM 206 CA GLY A 15 -3.121 8.432 -0.313 1.00 0.00 C ATOM 207 C GLY A 15 -3.677 7.032 -0.594 1.00 0.00 C ATOM 208 O GLY A 15 -4.854 6.865 -0.850 1.00 0.00 O ATOM 0 H GLY A 15 -1.349 7.628 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.619 8.862 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.328 9.090 -1.157 1.00 0.00 H new ATOM 212 N TYR A 16 -2.850 6.021 -0.547 1.00 0.00 N ATOM 213 CA TYR A 16 -3.349 4.642 -0.812 1.00 0.00 C ATOM 214 C TYR A 16 -3.903 4.026 0.474 1.00 0.00 C ATOM 215 O TYR A 16 -4.101 4.702 1.463 1.00 0.00 O ATOM 216 CB TYR A 16 -2.129 3.856 -1.295 1.00 0.00 C ATOM 217 CG TYR A 16 -1.777 4.276 -2.702 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.323 5.578 -2.951 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.901 3.364 -3.756 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.995 5.966 -4.255 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.572 3.751 -5.060 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.118 5.052 -5.311 1.00 0.00 C ATOM 223 OH TYR A 16 -0.794 5.435 -6.596 1.00 0.00 O ATOM 0 H TYR A 16 -1.854 6.091 -0.337 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.154 4.633 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.284 4.033 -0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.339 2.787 -1.266 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.226 6.282 -2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.251 2.361 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.647 6.970 -4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.668 3.046 -5.873 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.935 4.682 -7.207 1.00 0.00 H new ATOM 233 N ASN A 17 -4.148 2.744 0.468 1.00 0.00 N ATOM 234 CA ASN A 17 -4.683 2.080 1.691 1.00 0.00 C ATOM 235 C ASN A 17 -3.637 1.120 2.264 1.00 0.00 C ATOM 236 O ASN A 17 -3.161 1.291 3.368 1.00 0.00 O ATOM 237 CB ASN A 17 -5.919 1.315 1.218 1.00 0.00 C ATOM 238 CG ASN A 17 -7.158 1.855 1.933 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.743 2.830 1.507 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.587 1.259 3.011 1.00 0.00 N ATOM 0 H ASN A 17 -4.001 2.127 -0.331 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.927 2.792 2.480 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.034 1.420 0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.802 0.251 1.424 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.413 1.612 3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.097 0.440 3.370 1.00 0.00 H new ATOM 247 N PHE A 18 -3.270 0.115 1.516 1.00 0.00 N ATOM 248 CA PHE A 18 -2.248 -0.851 2.013 1.00 0.00 C ATOM 249 C PHE A 18 -1.353 -1.311 0.860 1.00 0.00 C ATOM 250 O PHE A 18 -1.765 -1.346 -0.283 1.00 0.00 O ATOM 251 CB PHE A 18 -3.040 -2.032 2.580 1.00 0.00 C ATOM 252 CG PHE A 18 -4.184 -2.376 1.658 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.942 -3.091 0.478 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.487 -1.985 1.984 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.004 -3.413 -0.376 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.549 -2.307 1.130 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.308 -3.021 -0.049 1.00 0.00 C ATOM 0 H PHE A 18 -3.633 -0.079 0.583 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.598 -0.405 2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.386 -2.896 2.699 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.422 -1.783 3.570 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.936 -3.394 0.227 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.674 -1.435 2.894 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.818 -3.963 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.555 -2.004 1.381 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.128 -3.270 -0.707 1.00 0.00 H new ATOM 267 N GLY A 19 -0.132 -1.666 1.152 1.00 0.00 N ATOM 268 CA GLY A 19 0.787 -2.123 0.072 1.00 0.00 C ATOM 269 C GLY A 19 1.778 -3.139 0.641 1.00 0.00 C ATOM 270 O GLY A 19 1.586 -3.674 1.716 1.00 0.00 O ATOM 0 H GLY A 19 0.268 -1.659 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.216 -2.572 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.323 -1.272 -0.348 1.00 0.00 H new ATOM 274 N LYS A 20 2.837 -3.412 -0.071 1.00 0.00 N ATOM 275 CA LYS A 20 3.841 -4.394 0.430 1.00 0.00 C ATOM 276 C LYS A 20 5.002 -4.511 -0.560 1.00 0.00 C ATOM 277 O LYS A 20 5.011 -3.881 -1.599 1.00 0.00 O ATOM 278 CB LYS A 20 3.085 -5.719 0.529 1.00 0.00 C ATOM 279 CG LYS A 20 2.445 -6.044 -0.822 1.00 0.00 C ATOM 280 CD LYS A 20 1.069 -6.676 -0.597 1.00 0.00 C ATOM 281 CE LYS A 20 0.062 -6.065 -1.573 1.00 0.00 C ATOM 282 NZ LYS A 20 -0.573 -4.947 -0.821 1.00 0.00 N ATOM 0 H LYS A 20 3.051 -2.998 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 20 4.268 -4.097 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.767 -6.518 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.318 -5.655 1.301 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.347 -5.136 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.083 -6.726 -1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.124 -7.755 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.744 -6.509 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.556 -5.704 -2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.679 -6.800 -1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.544 -5.212 -0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.024 -4.752 0.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.595 -4.096 -1.418 1.00 0.00 H new ATOM 296 N CYS A 21 5.982 -5.315 -0.248 1.00 0.00 N ATOM 297 CA CYS A 21 7.141 -5.471 -1.173 1.00 0.00 C ATOM 298 C CYS A 21 6.810 -6.493 -2.264 1.00 0.00 C ATOM 299 O CYS A 21 6.005 -7.382 -2.072 1.00 0.00 O ATOM 300 CB CYS A 21 8.284 -5.976 -0.293 1.00 0.00 C ATOM 301 SG CYS A 21 9.781 -6.155 -1.292 1.00 0.00 S ATOM 0 H CYS A 21 6.030 -5.870 0.606 1.00 0.00 H new ATOM 0 HA CYS A 21 7.397 -4.539 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.462 -5.279 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.017 -6.933 0.155 1.00 0.00 H new ATOM 306 N VAL A 22 7.425 -6.372 -3.410 1.00 0.00 N ATOM 307 CA VAL A 22 7.143 -7.338 -4.510 1.00 0.00 C ATOM 308 C VAL A 22 8.447 -7.937 -5.041 1.00 0.00 C ATOM 309 O VAL A 22 8.865 -7.658 -6.148 1.00 0.00 O ATOM 310 CB VAL A 22 6.453 -6.511 -5.595 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.041 -7.424 -6.750 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.208 -5.844 -5.005 1.00 0.00 C ATOM 0 H VAL A 22 8.109 -5.648 -3.631 1.00 0.00 H new ATOM 0 HA VAL A 22 6.526 -8.172 -4.176 1.00 0.00 H new ATOM 0 HB VAL A 22 7.139 -5.748 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.549 -6.833 -7.523 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.926 -7.904 -7.168 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.354 -8.187 -6.384 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.712 -5.253 -5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.524 -6.610 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.500 -5.194 -4.180 1.00 0.00 H new ATOM 322 N ARG A 23 9.093 -8.761 -4.260 1.00 0.00 N ATOM 323 CA ARG A 23 10.368 -9.381 -4.720 1.00 0.00 C ATOM 324 C ARG A 23 11.452 -8.312 -4.883 1.00 0.00 C ATOM 325 O ARG A 23 12.111 -8.233 -5.901 1.00 0.00 O ATOM 326 CB ARG A 23 10.035 -10.016 -6.071 1.00 0.00 C ATOM 327 CG ARG A 23 10.880 -11.277 -6.264 1.00 0.00 C ATOM 328 CD ARG A 23 11.392 -11.330 -7.705 1.00 0.00 C ATOM 329 NE ARG A 23 10.504 -12.307 -8.393 1.00 0.00 N ATOM 330 CZ ARG A 23 10.713 -12.616 -9.644 1.00 0.00 C ATOM 331 NH1 ARG A 23 11.704 -12.071 -10.298 1.00 0.00 N ATOM 332 NH2 ARG A 23 9.931 -13.473 -10.243 1.00 0.00 N ATOM 0 H ARG A 23 8.792 -9.031 -3.323 1.00 0.00 H new ATOM 0 HA ARG A 23 10.750 -10.112 -4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.975 -10.265 -6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.231 -9.308 -6.876 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.719 -11.276 -5.568 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.285 -12.164 -6.045 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.342 -10.349 -8.178 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.434 -11.649 -7.742 1.00 0.00 H new ATOM 0 HE ARG A 23 9.730 -12.736 -7.886 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.317 -11.402 -9.831 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.865 -12.314 -11.275 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.158 -13.900 -9.734 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.093 -13.715 -11.220 1.00 0.00 H new ATOM 346 N GLY A 24 11.644 -7.490 -3.888 1.00 0.00 N ATOM 347 CA GLY A 24 12.688 -6.431 -3.989 1.00 0.00 C ATOM 348 C GLY A 24 12.054 -5.128 -4.477 1.00 0.00 C ATOM 349 O GLY A 24 12.734 -4.224 -4.921 1.00 0.00 O ATOM 0 H GLY A 24 11.124 -7.506 -3.011 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.158 -6.277 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.473 -6.745 -4.677 1.00 0.00 H new ATOM 353 N SER A 25 10.757 -5.019 -4.398 1.00 0.00 N ATOM 354 CA SER A 25 10.084 -3.769 -4.858 1.00 0.00 C ATOM 355 C SER A 25 9.060 -3.308 -3.818 1.00 0.00 C ATOM 356 O SER A 25 9.048 -3.774 -2.695 1.00 0.00 O ATOM 357 CB SER A 25 9.389 -4.149 -6.165 1.00 0.00 C ATOM 358 OG SER A 25 9.938 -5.364 -6.657 1.00 0.00 O ATOM 0 H SER A 25 10.133 -5.740 -4.035 1.00 0.00 H new ATOM 0 HA SER A 25 10.788 -2.948 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.317 -4.262 -6.000 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.516 -3.355 -6.901 1.00 0.00 H new ATOM 0 HG SER A 25 9.398 -6.118 -6.341 1.00 0.00 H new ATOM 364 N CYS A 26 8.199 -2.397 -4.180 1.00 0.00 N ATOM 365 CA CYS A 26 7.178 -1.909 -3.208 1.00 0.00 C ATOM 366 C CYS A 26 5.893 -1.520 -3.940 1.00 0.00 C ATOM 367 O CYS A 26 5.823 -0.496 -4.591 1.00 0.00 O ATOM 368 CB CYS A 26 7.811 -0.684 -2.549 1.00 0.00 C ATOM 369 SG CYS A 26 8.186 -1.056 -0.818 1.00 0.00 S ATOM 0 H CYS A 26 8.158 -1.969 -5.105 1.00 0.00 H new ATOM 0 HA CYS A 26 6.908 -2.671 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.722 -0.404 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.132 0.167 -2.610 1.00 0.00 H new ATOM 374 N GLN A 27 4.874 -2.327 -3.840 1.00 0.00 N ATOM 375 CA GLN A 27 3.593 -2.001 -4.530 1.00 0.00 C ATOM 376 C GLN A 27 2.548 -1.534 -3.515 1.00 0.00 C ATOM 377 O GLN A 27 2.801 -1.481 -2.329 1.00 0.00 O ATOM 378 CB GLN A 27 3.150 -3.308 -5.185 1.00 0.00 C ATOM 379 CG GLN A 27 3.509 -3.284 -6.673 1.00 0.00 C ATOM 380 CD GLN A 27 2.533 -2.371 -7.418 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.869 -1.255 -7.761 1.00 0.00 O ATOM 382 NE2 GLN A 27 1.331 -2.802 -7.684 1.00 0.00 N ATOM 0 H GLN A 27 4.872 -3.199 -3.310 1.00 0.00 H new ATOM 0 HA GLN A 27 3.712 -1.198 -5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.635 -4.154 -4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.075 -3.442 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.531 -2.928 -6.806 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.467 -4.292 -7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.050 -3.739 -7.396 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.672 -2.202 -8.180 1.00 0.00 H new ATOM 391 N CYS A 28 1.374 -1.199 -3.974 1.00 0.00 N ATOM 392 CA CYS A 28 0.308 -0.739 -3.040 1.00 0.00 C ATOM 393 C CYS A 28 -1.069 -1.068 -3.618 1.00 0.00 C ATOM 394 O CYS A 28 -1.204 -1.367 -4.788 1.00 0.00 O ATOM 395 CB CYS A 28 0.502 0.773 -2.933 1.00 0.00 C ATOM 396 SG CYS A 28 1.982 1.123 -1.953 1.00 0.00 S ATOM 0 H CYS A 28 1.106 -1.224 -4.958 1.00 0.00 H new ATOM 0 HA CYS A 28 0.369 -1.224 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.600 1.209 -3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.371 1.231 -2.468 1.00 0.00 H new ATOM 401 N ARG A 29 -2.095 -1.016 -2.814 1.00 0.00 N ATOM 402 CA ARG A 29 -3.456 -1.328 -3.333 1.00 0.00 C ATOM 403 C ARG A 29 -4.499 -0.419 -2.680 1.00 0.00 C ATOM 404 O ARG A 29 -4.517 -0.237 -1.479 1.00 0.00 O ATOM 405 CB ARG A 29 -3.702 -2.789 -2.956 1.00 0.00 C ATOM 406 CG ARG A 29 -3.092 -3.701 -4.022 1.00 0.00 C ATOM 407 CD ARG A 29 -4.113 -3.936 -5.137 1.00 0.00 C ATOM 408 NE ARG A 29 -4.225 -5.418 -5.249 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.225 -6.119 -5.711 1.00 0.00 C ATOM 410 NH1 ARG A 29 -2.122 -5.526 -6.084 1.00 0.00 N ATOM 411 NH2 ARG A 29 -3.326 -7.416 -5.802 1.00 0.00 N ATOM 0 H ARG A 29 -2.050 -0.772 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.531 -1.168 -4.409 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.261 -3.004 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.772 -2.978 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.189 -3.247 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.798 -4.652 -3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.075 -3.484 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.781 -3.493 -6.076 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.085 -5.886 -4.964 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.040 -4.512 -6.015 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.343 -6.077 -6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.186 -7.882 -5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.545 -7.964 -6.163 1.00 0.00 H new ATOM 425 N ARG A 30 -5.370 0.151 -3.466 1.00 0.00 N ATOM 426 CA ARG A 30 -6.415 1.049 -2.899 1.00 0.00 C ATOM 427 C ARG A 30 -7.797 0.404 -3.032 1.00 0.00 C ATOM 428 O ARG A 30 -7.975 -0.565 -3.742 1.00 0.00 O ATOM 429 CB ARG A 30 -6.335 2.323 -3.739 1.00 0.00 C ATOM 430 CG ARG A 30 -5.535 3.385 -2.984 1.00 0.00 C ATOM 431 CD ARG A 30 -6.026 4.777 -3.389 1.00 0.00 C ATOM 432 NE ARG A 30 -5.708 4.887 -4.839 1.00 0.00 N ATOM 433 CZ ARG A 30 -6.284 5.805 -5.570 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.142 6.628 -5.031 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.003 5.896 -6.840 1.00 0.00 N ATOM 0 H ARG A 30 -5.403 0.033 -4.479 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.260 1.247 -1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.862 2.110 -4.697 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.338 2.693 -3.954 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.649 3.246 -1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.473 3.283 -3.207 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.095 4.887 -3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.525 5.556 -2.814 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.039 4.244 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.364 6.555 -4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.591 7.344 -5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.335 5.251 -7.262 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.452 6.612 -7.412 1.00 0.00 H new