USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 13 ASN : amide:sc= -0.286 K(o=-0.29,f=-0.98!) USER MOD Set 1.2: A 15 GLN : amide:sc=-0.00412 K(o=-0.29,f=-0.98) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.38 K(o=-1.4,f=-5.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 146:sc= -0.717 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0.747 (180deg=0.662) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 8.192 6.752 -0.796 1.00 0.00 N ATOM 19 CA CYS A 2 7.069 5.766 -0.716 1.00 0.00 C ATOM 20 C CYS A 2 6.453 5.754 0.691 1.00 0.00 C ATOM 21 O CYS A 2 6.987 6.332 1.619 1.00 0.00 O ATOM 22 CB CYS A 2 7.701 4.409 -1.046 1.00 0.00 C ATOM 23 SG CYS A 2 8.949 3.984 0.196 1.00 0.00 S ATOM 0 HA CYS A 2 6.260 6.015 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.931 3.638 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.158 4.443 -2.035 1.00 0.00 H new ATOM 28 N LEU A 3 5.330 5.095 0.847 1.00 0.00 N ATOM 29 CA LEU A 3 4.664 5.035 2.186 1.00 0.00 C ATOM 30 C LEU A 3 4.952 3.692 2.866 1.00 0.00 C ATOM 31 O LEU A 3 5.145 2.685 2.213 1.00 0.00 O ATOM 32 CB LEU A 3 3.166 5.174 1.895 1.00 0.00 C ATOM 33 CG LEU A 3 2.871 6.567 1.329 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.417 6.625 0.857 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.095 7.623 2.417 1.00 0.00 C ATOM 0 H LEU A 3 4.845 4.595 0.102 1.00 0.00 H new ATOM 0 HA LEU A 3 5.025 5.815 2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.852 4.409 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.593 5.014 2.808 1.00 0.00 H new ATOM 0 HG LEU A 3 3.537 6.765 0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.205 7.615 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.256 5.875 0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.753 6.426 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.885 8.613 2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.430 7.426 3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.130 7.582 2.756 1.00 0.00 H new ATOM 47 N GLY A 4 4.983 3.674 4.176 1.00 0.00 N ATOM 48 CA GLY A 4 5.261 2.400 4.910 1.00 0.00 C ATOM 49 C GLY A 4 4.018 1.501 4.902 1.00 0.00 C ATOM 50 O GLY A 4 3.061 1.752 4.196 1.00 0.00 O ATOM 0 H GLY A 4 4.827 4.488 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.098 1.879 4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.553 2.620 5.937 1.00 0.00 H new ATOM 54 N PHE A 5 4.034 0.450 5.686 1.00 0.00 N ATOM 55 CA PHE A 5 2.862 -0.479 5.733 1.00 0.00 C ATOM 56 C PHE A 5 1.730 0.129 6.571 1.00 0.00 C ATOM 57 O PHE A 5 1.965 0.795 7.563 1.00 0.00 O ATOM 58 CB PHE A 5 3.397 -1.764 6.384 1.00 0.00 C ATOM 59 CG PHE A 5 2.246 -2.616 6.875 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.457 -3.329 5.961 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.967 -2.690 8.246 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.393 -4.114 6.420 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.903 -3.476 8.703 1.00 0.00 C ATOM 64 CZ PHE A 5 0.116 -4.187 7.790 1.00 0.00 C ATOM 0 H PHE A 5 4.810 0.195 6.297 1.00 0.00 H new ATOM 0 HA PHE A 5 2.447 -0.670 4.743 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.993 -2.325 5.664 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.055 -1.513 7.216 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.670 -3.272 4.904 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.573 -2.140 8.951 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.215 -4.664 5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.689 -3.534 9.760 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.706 -4.793 8.143 1.00 0.00 H new ATOM 74 N GLY A 6 0.503 -0.105 6.175 1.00 0.00 N ATOM 75 CA GLY A 6 -0.660 0.443 6.933 1.00 0.00 C ATOM 76 C GLY A 6 -0.638 1.974 6.889 1.00 0.00 C ATOM 77 O GLY A 6 -0.801 2.634 7.897 1.00 0.00 O ATOM 0 H GLY A 6 0.258 -0.656 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.591 0.072 6.505 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.625 0.100 7.967 1.00 0.00 H new ATOM 81 N LYS A 7 -0.439 2.538 5.725 1.00 0.00 N ATOM 82 CA LYS A 7 -0.405 4.024 5.593 1.00 0.00 C ATOM 83 C LYS A 7 -1.574 4.495 4.725 1.00 0.00 C ATOM 84 O LYS A 7 -1.914 3.869 3.739 1.00 0.00 O ATOM 85 CB LYS A 7 0.929 4.335 4.909 1.00 0.00 C ATOM 86 CG LYS A 7 1.966 4.730 5.962 1.00 0.00 C ATOM 87 CD LYS A 7 2.513 6.124 5.646 1.00 0.00 C ATOM 88 CE LYS A 7 3.131 6.731 6.909 1.00 0.00 C ATOM 89 NZ LYS A 7 3.883 7.928 6.435 1.00 0.00 N ATOM 0 H LYS A 7 -0.298 2.027 4.854 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.493 4.528 6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.275 3.464 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.800 5.144 4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.513 4.722 6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.779 4.004 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.262 6.062 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.712 6.765 5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.362 7.008 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.792 6.021 7.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.335 8.398 7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.613 7.633 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.227 8.590 5.973 1.00 0.00 H new ATOM 103 N GLY A 8 -2.189 5.594 5.083 1.00 0.00 N ATOM 104 CA GLY A 8 -3.336 6.112 4.282 1.00 0.00 C ATOM 105 C GLY A 8 -2.846 6.524 2.891 1.00 0.00 C ATOM 106 O GLY A 8 -2.251 7.571 2.720 1.00 0.00 O ATOM 0 H GLY A 8 -1.944 6.155 5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.107 5.347 4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.789 6.965 4.787 1.00 0.00 H new ATOM 110 N CYS A 9 -3.092 5.705 1.898 1.00 0.00 N ATOM 111 CA CYS A 9 -2.641 6.040 0.513 1.00 0.00 C ATOM 112 C CYS A 9 -3.755 5.745 -0.499 1.00 0.00 C ATOM 113 O CYS A 9 -4.791 5.203 -0.158 1.00 0.00 O ATOM 114 CB CYS A 9 -1.425 5.143 0.262 1.00 0.00 C ATOM 115 SG CYS A 9 -1.945 3.410 0.170 1.00 0.00 S ATOM 0 H CYS A 9 -3.587 4.818 1.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.394 7.096 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.933 5.434 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.696 5.271 1.063 1.00 0.00 H new ATOM 120 N ASN A 10 -3.549 6.101 -1.742 1.00 0.00 N ATOM 121 CA ASN A 10 -4.593 5.847 -2.781 1.00 0.00 C ATOM 122 C ASN A 10 -4.346 4.500 -3.473 1.00 0.00 C ATOM 123 O ASN A 10 -3.219 4.168 -3.786 1.00 0.00 O ATOM 124 CB ASN A 10 -4.447 6.996 -3.783 1.00 0.00 C ATOM 125 CG ASN A 10 -5.738 7.133 -4.594 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.901 6.488 -5.610 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.671 7.950 -4.186 1.00 0.00 N ATOM 0 H ASN A 10 -2.702 6.557 -2.082 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.594 5.803 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.235 7.927 -3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.605 6.807 -4.449 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.535 8.046 -4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.536 8.493 -3.333 1.00 0.00 H new ATOM 134 N PRO A 11 -5.415 3.771 -3.699 1.00 0.00 N ATOM 135 CA PRO A 11 -5.311 2.450 -4.375 1.00 0.00 C ATOM 136 C PRO A 11 -4.962 2.625 -5.861 1.00 0.00 C ATOM 137 O PRO A 11 -4.179 1.873 -6.413 1.00 0.00 O ATOM 138 CB PRO A 11 -6.704 1.848 -4.205 1.00 0.00 C ATOM 139 CG PRO A 11 -7.614 3.020 -4.023 1.00 0.00 C ATOM 140 CD PRO A 11 -6.806 4.103 -3.355 1.00 0.00 C ATOM 0 HA PRO A 11 -4.527 1.819 -3.958 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.988 1.260 -5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.743 1.181 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.999 3.362 -4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.475 2.749 -3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.083 5.091 -3.721 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.960 4.108 -2.276 1.00 0.00 H new ATOM 148 N SER A 12 -5.532 3.614 -6.510 1.00 0.00 N ATOM 149 CA SER A 12 -5.233 3.842 -7.960 1.00 0.00 C ATOM 150 C SER A 12 -3.795 4.342 -8.135 1.00 0.00 C ATOM 151 O SER A 12 -3.095 3.926 -9.040 1.00 0.00 O ATOM 152 CB SER A 12 -6.233 4.909 -8.414 1.00 0.00 C ATOM 153 OG SER A 12 -7.549 4.372 -8.360 1.00 0.00 O ATOM 0 H SER A 12 -6.192 4.273 -6.097 1.00 0.00 H new ATOM 0 HA SER A 12 -5.323 2.927 -8.545 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.160 5.788 -7.774 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.001 5.233 -9.429 1.00 0.00 H new ATOM 0 HG SER A 12 -8.192 5.053 -8.648 1.00 0.00 H new ATOM 159 N ASN A 13 -3.347 5.224 -7.273 1.00 0.00 N ATOM 160 CA ASN A 13 -1.948 5.744 -7.387 1.00 0.00 C ATOM 161 C ASN A 13 -0.960 4.696 -6.867 1.00 0.00 C ATOM 162 O ASN A 13 0.049 4.424 -7.490 1.00 0.00 O ATOM 163 CB ASN A 13 -1.912 7.007 -6.518 1.00 0.00 C ATOM 164 CG ASN A 13 -0.895 8.003 -7.087 1.00 0.00 C ATOM 165 OD1 ASN A 13 -0.712 8.088 -8.285 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.225 8.771 -6.271 1.00 0.00 N ATOM 0 H ASN A 13 -3.889 5.605 -6.497 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.669 5.962 -8.418 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.901 7.464 -6.484 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.645 6.747 -5.494 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.450 9.441 -6.640 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.377 8.701 -5.265 1.00 0.00 H new ATOM 173 N ASP A 14 -1.257 4.106 -5.734 1.00 0.00 N ATOM 174 CA ASP A 14 -0.362 3.059 -5.143 1.00 0.00 C ATOM 175 C ASP A 14 1.079 3.579 -5.017 1.00 0.00 C ATOM 176 O ASP A 14 1.933 3.285 -5.836 1.00 0.00 O ATOM 177 CB ASP A 14 -0.439 1.869 -6.110 1.00 0.00 C ATOM 178 CG ASP A 14 -0.367 0.560 -5.320 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.735 0.137 -5.009 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.416 0.003 -5.038 1.00 0.00 O ATOM 0 H ASP A 14 -2.093 4.308 -5.186 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.672 2.779 -4.136 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.367 1.911 -6.681 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.379 1.918 -6.828 1.00 0.00 H new ATOM 185 N GLN A 15 1.351 4.350 -3.994 1.00 0.00 N ATOM 186 CA GLN A 15 2.731 4.894 -3.805 1.00 0.00 C ATOM 187 C GLN A 15 3.362 4.314 -2.530 1.00 0.00 C ATOM 188 O GLN A 15 3.919 5.032 -1.720 1.00 0.00 O ATOM 189 CB GLN A 15 2.541 6.409 -3.685 1.00 0.00 C ATOM 190 CG GLN A 15 2.549 7.037 -5.082 1.00 0.00 C ATOM 191 CD GLN A 15 3.075 8.472 -4.997 1.00 0.00 C ATOM 192 OE1 GLN A 15 2.305 9.409 -4.926 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.363 8.686 -5.001 1.00 0.00 N ATOM 0 H GLN A 15 0.676 4.627 -3.281 1.00 0.00 H new ATOM 0 HA GLN A 15 3.399 4.634 -4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.600 6.629 -3.181 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.337 6.839 -3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.175 6.449 -5.753 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.542 7.032 -5.500 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.010 7.900 -5.061 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.722 9.639 -4.945 1.00 0.00 H new ATOM 202 N CYS A 16 3.281 3.018 -2.350 1.00 0.00 N ATOM 203 CA CYS A 16 3.876 2.385 -1.131 1.00 0.00 C ATOM 204 C CYS A 16 5.333 1.972 -1.391 1.00 0.00 C ATOM 205 O CYS A 16 5.825 2.067 -2.500 1.00 0.00 O ATOM 206 CB CYS A 16 3.011 1.155 -0.859 1.00 0.00 C ATOM 207 SG CYS A 16 3.026 0.798 0.912 1.00 0.00 S ATOM 0 H CYS A 16 2.828 2.371 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 16 3.892 3.070 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.990 1.331 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.389 0.299 -1.418 1.00 0.00 H new ATOM 212 N CYS A 17 6.025 1.512 -0.374 1.00 0.00 N ATOM 213 CA CYS A 17 7.451 1.092 -0.559 1.00 0.00 C ATOM 214 C CYS A 17 7.521 -0.334 -1.120 1.00 0.00 C ATOM 215 O CYS A 17 6.751 -1.198 -0.742 1.00 0.00 O ATOM 216 CB CYS A 17 8.080 1.143 0.839 1.00 0.00 C ATOM 217 SG CYS A 17 7.957 2.820 1.516 1.00 0.00 S ATOM 0 H CYS A 17 5.664 1.410 0.574 1.00 0.00 H new ATOM 0 HA CYS A 17 7.973 1.740 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.575 0.438 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.125 0.839 0.787 1.00 0.00 H new ATOM 222 N LYS A 18 8.447 -0.582 -2.013 1.00 0.00 N ATOM 223 CA LYS A 18 8.586 -1.953 -2.601 1.00 0.00 C ATOM 224 C LYS A 18 9.527 -2.817 -1.744 1.00 0.00 C ATOM 225 O LYS A 18 9.543 -4.028 -1.866 1.00 0.00 O ATOM 226 CB LYS A 18 9.184 -1.735 -3.995 1.00 0.00 C ATOM 227 CG LYS A 18 8.330 -2.459 -5.042 1.00 0.00 C ATOM 228 CD LYS A 18 9.193 -3.473 -5.802 1.00 0.00 C ATOM 229 CE LYS A 18 9.244 -4.792 -5.021 1.00 0.00 C ATOM 230 NZ LYS A 18 8.873 -5.846 -6.010 1.00 0.00 N ATOM 0 H LYS A 18 9.114 0.106 -2.362 1.00 0.00 H new ATOM 0 HA LYS A 18 7.630 -2.474 -2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.227 -0.669 -4.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.208 -2.109 -4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.497 -2.967 -4.557 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.902 -1.738 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.781 -3.643 -6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.200 -3.079 -5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.238 -4.969 -4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.550 -4.779 -4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.887 -6.777 -5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.919 -5.656 -6.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.555 -5.840 -6.796 1.00 0.00 H new ATOM 244 N SER A 19 10.309 -2.206 -0.880 1.00 0.00 N ATOM 245 CA SER A 19 11.249 -2.991 -0.016 1.00 0.00 C ATOM 246 C SER A 19 10.478 -3.997 0.851 1.00 0.00 C ATOM 247 O SER A 19 10.900 -5.124 1.025 1.00 0.00 O ATOM 248 CB SER A 19 11.946 -1.952 0.867 1.00 0.00 C ATOM 249 OG SER A 19 13.327 -2.271 0.970 1.00 0.00 O ATOM 0 H SER A 19 10.335 -1.196 -0.737 1.00 0.00 H new ATOM 0 HA SER A 19 11.958 -3.567 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.822 -0.956 0.442 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.490 -1.935 1.857 1.00 0.00 H new ATOM 0 HG SER A 19 13.775 -1.606 1.533 1.00 0.00 H new ATOM 255 N SER A 20 9.351 -3.597 1.391 1.00 0.00 N ATOM 256 CA SER A 20 8.550 -4.530 2.245 1.00 0.00 C ATOM 257 C SER A 20 7.358 -5.103 1.461 1.00 0.00 C ATOM 258 O SER A 20 6.405 -5.581 2.046 1.00 0.00 O ATOM 259 CB SER A 20 8.061 -3.673 3.414 1.00 0.00 C ATOM 260 OG SER A 20 9.128 -3.483 4.334 1.00 0.00 O ATOM 0 H SER A 20 8.952 -2.665 1.277 1.00 0.00 H new ATOM 0 HA SER A 20 9.140 -5.384 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.704 -2.710 3.050 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.220 -4.158 3.909 1.00 0.00 H new ATOM 0 HG SER A 20 8.819 -2.933 5.084 1.00 0.00 H new ATOM 266 N ASN A 21 7.410 -5.065 0.144 1.00 0.00 N ATOM 267 CA ASN A 21 6.287 -5.609 -0.688 1.00 0.00 C ATOM 268 C ASN A 21 4.932 -5.093 -0.179 1.00 0.00 C ATOM 269 O ASN A 21 4.097 -5.850 0.284 1.00 0.00 O ATOM 270 CB ASN A 21 6.389 -7.133 -0.545 1.00 0.00 C ATOM 271 CG ASN A 21 7.014 -7.721 -1.813 1.00 0.00 C ATOM 272 OD1 ASN A 21 8.215 -7.667 -1.994 1.00 0.00 O ATOM 273 ND2 ASN A 21 6.245 -8.284 -2.705 1.00 0.00 N ATOM 0 H ASN A 21 8.188 -4.678 -0.390 1.00 0.00 H new ATOM 0 HA ASN A 21 6.358 -5.295 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.995 -7.388 0.325 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.400 -7.561 -0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.652 -8.678 -3.553 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.237 -8.330 -2.554 1.00 0.00 H new ATOM 280 N LEU A 22 4.712 -3.804 -0.261 1.00 0.00 N ATOM 281 CA LEU A 22 3.418 -3.229 0.219 1.00 0.00 C ATOM 282 C LEU A 22 2.636 -2.623 -0.950 1.00 0.00 C ATOM 283 O LEU A 22 3.207 -2.057 -1.865 1.00 0.00 O ATOM 284 CB LEU A 22 3.808 -2.144 1.226 1.00 0.00 C ATOM 285 CG LEU A 22 4.608 -2.765 2.375 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.152 -1.653 3.275 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.699 -3.687 3.193 1.00 0.00 C ATOM 0 H LEU A 22 5.373 -3.125 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 22 2.776 -3.987 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.401 -1.374 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.913 -1.658 1.615 1.00 0.00 H new ATOM 0 HG LEU A 22 5.438 -3.343 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.722 -2.093 4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.800 -0.998 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.322 -1.075 3.681 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.269 -4.128 4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.868 -3.111 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.312 -4.479 2.552 1.00 0.00 H new ATOM 299 N VAL A 23 1.332 -2.740 -0.924 1.00 0.00 N ATOM 300 CA VAL A 23 0.499 -2.175 -2.033 1.00 0.00 C ATOM 301 C VAL A 23 -0.754 -1.494 -1.468 1.00 0.00 C ATOM 302 O VAL A 23 -1.350 -1.962 -0.517 1.00 0.00 O ATOM 303 CB VAL A 23 0.108 -3.373 -2.914 1.00 0.00 C ATOM 304 CG1 VAL A 23 1.337 -3.873 -3.678 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.447 -4.510 -2.047 1.00 0.00 C ATOM 0 H VAL A 23 0.806 -3.203 -0.182 1.00 0.00 H new ATOM 0 HA VAL A 23 1.044 -1.421 -2.600 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.659 -3.054 -3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.057 -4.722 -4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.724 -3.072 -4.308 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.106 -4.181 -2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.720 -5.352 -2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.312 -4.826 -1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.328 -4.161 -1.509 1.00 0.00 H new ATOM 315 N CYS A 24 -1.159 -0.394 -2.053 1.00 0.00 N ATOM 316 CA CYS A 24 -2.377 0.317 -1.557 1.00 0.00 C ATOM 317 C CYS A 24 -3.633 -0.483 -1.918 1.00 0.00 C ATOM 318 O CYS A 24 -3.961 -0.650 -3.079 1.00 0.00 O ATOM 319 CB CYS A 24 -2.378 1.673 -2.265 1.00 0.00 C ATOM 320 SG CYS A 24 -1.106 2.735 -1.538 1.00 0.00 S ATOM 0 H CYS A 24 -0.699 0.042 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.371 0.434 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.190 1.539 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.357 2.143 -2.171 1.00 0.00 H new ATOM 325 N SER A 25 -4.332 -0.981 -0.930 1.00 0.00 N ATOM 326 CA SER A 25 -5.569 -1.775 -1.205 1.00 0.00 C ATOM 327 C SER A 25 -6.732 -0.841 -1.561 1.00 0.00 C ATOM 328 O SER A 25 -6.667 0.354 -1.347 1.00 0.00 O ATOM 329 CB SER A 25 -5.856 -2.532 0.094 1.00 0.00 C ATOM 330 OG SER A 25 -6.380 -1.633 1.064 1.00 0.00 O ATOM 0 H SER A 25 -4.099 -0.872 0.057 1.00 0.00 H new ATOM 0 HA SER A 25 -5.444 -2.455 -2.048 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.567 -3.337 -0.092 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.942 -2.994 0.467 1.00 0.00 H new ATOM 0 HG SER A 25 -7.033 -2.101 1.625 1.00 0.00 H new ATOM 336 N ARG A 26 -7.792 -1.382 -2.104 1.00 0.00 N ATOM 337 CA ARG A 26 -8.964 -0.531 -2.483 1.00 0.00 C ATOM 338 C ARG A 26 -10.023 -0.542 -1.373 1.00 0.00 C ATOM 339 O ARG A 26 -10.702 0.443 -1.146 1.00 0.00 O ATOM 340 CB ARG A 26 -9.521 -1.164 -3.761 1.00 0.00 C ATOM 341 CG ARG A 26 -8.443 -1.157 -4.850 1.00 0.00 C ATOM 342 CD ARG A 26 -8.948 -0.381 -6.069 1.00 0.00 C ATOM 343 NE ARG A 26 -8.006 -0.737 -7.169 1.00 0.00 N ATOM 344 CZ ARG A 26 -7.810 0.095 -8.154 1.00 0.00 C ATOM 345 NH1 ARG A 26 -8.679 0.171 -9.128 1.00 0.00 N ATOM 346 NH2 ARG A 26 -6.745 0.852 -8.166 1.00 0.00 N ATOM 0 H ARG A 26 -7.898 -2.377 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.678 0.510 -2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.844 -2.186 -3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.398 -0.612 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.530 -0.700 -4.469 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.193 -2.179 -5.135 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.971 -0.661 -6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.948 0.693 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.515 -1.631 -7.151 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.510 -0.420 -9.117 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.526 0.822 -9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.068 0.792 -7.405 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.591 1.503 -8.936 1.00 0.00 H new ATOM 360 N LYS A 27 -10.171 -1.646 -0.681 1.00 0.00 N ATOM 361 CA LYS A 27 -11.188 -1.723 0.414 1.00 0.00 C ATOM 362 C LYS A 27 -10.763 -0.854 1.605 1.00 0.00 C ATOM 363 O LYS A 27 -11.545 -0.081 2.126 1.00 0.00 O ATOM 364 CB LYS A 27 -11.236 -3.201 0.813 1.00 0.00 C ATOM 365 CG LYS A 27 -12.672 -3.590 1.173 1.00 0.00 C ATOM 366 CD LYS A 27 -12.741 -3.999 2.647 1.00 0.00 C ATOM 367 CE LYS A 27 -13.119 -5.480 2.754 1.00 0.00 C ATOM 368 NZ LYS A 27 -14.610 -5.503 2.762 1.00 0.00 N ATOM 0 H LYS A 27 -9.630 -2.498 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.163 -1.357 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.875 -3.821 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.576 -3.380 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.344 -2.752 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.005 -4.413 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.779 -3.823 3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.476 -3.387 3.170 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.721 -6.050 1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.713 -5.925 3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.942 -6.486 2.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.961 -4.959 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.968 -5.080 1.882 1.00 0.00 H new ATOM 382 N HIS A 28 -9.531 -0.973 2.039 1.00 0.00 N ATOM 383 CA HIS A 28 -9.056 -0.151 3.197 1.00 0.00 C ATOM 384 C HIS A 28 -8.256 1.070 2.714 1.00 0.00 C ATOM 385 O HIS A 28 -7.896 1.925 3.503 1.00 0.00 O ATOM 386 CB HIS A 28 -8.165 -1.087 4.021 1.00 0.00 C ATOM 387 CG HIS A 28 -8.977 -2.255 4.517 1.00 0.00 C ATOM 388 ND1 HIS A 28 -10.131 -2.090 5.268 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.815 -3.610 4.372 1.00 0.00 C ATOM 390 CE1 HIS A 28 -10.613 -3.316 5.544 1.00 0.00 C ATOM 391 NE2 HIS A 28 -9.849 -4.279 5.021 1.00 0.00 N ATOM 0 H HIS A 28 -8.834 -1.603 1.642 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.890 0.238 3.782 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.333 -1.442 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.735 -0.546 4.864 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.007 -4.086 3.835 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.509 -3.499 6.119 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.992 -5.287 5.084 1.00 0.00 H new ATOM 399 N ARG A 29 -7.978 1.161 1.428 1.00 0.00 N ATOM 400 CA ARG A 29 -7.203 2.328 0.888 1.00 0.00 C ATOM 401 C ARG A 29 -5.925 2.558 1.706 1.00 0.00 C ATOM 402 O ARG A 29 -5.633 3.664 2.125 1.00 0.00 O ATOM 403 CB ARG A 29 -8.151 3.528 0.997 1.00 0.00 C ATOM 404 CG ARG A 29 -9.076 3.561 -0.224 1.00 0.00 C ATOM 405 CD ARG A 29 -10.534 3.664 0.234 1.00 0.00 C ATOM 406 NE ARG A 29 -11.159 4.658 -0.684 1.00 0.00 N ATOM 407 CZ ARG A 29 -11.777 5.701 -0.196 1.00 0.00 C ATOM 408 NH1 ARG A 29 -11.088 6.713 0.264 1.00 0.00 N ATOM 409 NH2 ARG A 29 -13.085 5.732 -0.169 1.00 0.00 N ATOM 0 H ARG A 29 -8.257 0.473 0.729 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.881 2.162 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.740 3.458 1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.578 4.453 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.824 4.410 -0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.936 2.661 -0.823 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.036 2.699 0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.599 3.990 1.272 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.104 4.524 -1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.069 6.688 0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.570 7.527 0.645 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.621 4.942 -0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.568 6.546 0.212 1.00 0.00 H new ATOM 423 N TRP A 30 -5.160 1.519 1.934 1.00 0.00 N ATOM 424 CA TRP A 30 -3.898 1.673 2.721 1.00 0.00 C ATOM 425 C TRP A 30 -2.848 0.651 2.263 1.00 0.00 C ATOM 426 O TRP A 30 -3.125 -0.227 1.468 1.00 0.00 O ATOM 427 CB TRP A 30 -4.307 1.460 4.193 1.00 0.00 C ATOM 428 CG TRP A 30 -4.387 -0.002 4.544 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.702 -1.006 3.692 1.00 0.00 C ATOM 430 CD2 TRP A 30 -4.164 -0.629 5.840 1.00 0.00 C ATOM 431 NE1 TRP A 30 -4.672 -2.205 4.379 1.00 0.00 N ATOM 432 CE2 TRP A 30 -4.348 -2.025 5.707 1.00 0.00 C ATOM 433 CE3 TRP A 30 -3.819 -0.125 7.107 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -4.195 -2.890 6.789 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -3.665 -0.992 8.199 1.00 0.00 C ATOM 436 CH2 TRP A 30 -3.853 -2.373 8.040 1.00 0.00 C ATOM 0 H TRP A 30 -5.355 0.572 1.609 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.439 2.652 2.581 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.586 1.952 4.846 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.273 1.931 4.374 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.939 -0.889 2.645 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.866 -3.112 3.955 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.672 0.937 7.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.340 -3.953 6.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.400 -0.594 9.167 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.733 -3.036 8.884 1.00 0.00 H new ATOM 447 N CYS A 31 -1.643 0.763 2.757 1.00 0.00 N ATOM 448 CA CYS A 31 -0.573 -0.197 2.349 1.00 0.00 C ATOM 449 C CYS A 31 -0.793 -1.560 3.015 1.00 0.00 C ATOM 450 O CYS A 31 -0.908 -1.662 4.222 1.00 0.00 O ATOM 451 CB CYS A 31 0.736 0.428 2.829 1.00 0.00 C ATOM 452 SG CYS A 31 1.320 1.622 1.603 1.00 0.00 S ATOM 0 H CYS A 31 -1.353 1.477 3.425 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.570 -0.368 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.585 0.921 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.486 -0.347 2.983 1.00 0.00 H new ATOM 457 N LYS A 32 -0.850 -2.604 2.229 1.00 0.00 N ATOM 458 CA LYS A 32 -1.058 -3.970 2.792 1.00 0.00 C ATOM 459 C LYS A 32 0.131 -4.867 2.430 1.00 0.00 C ATOM 460 O LYS A 32 0.691 -4.762 1.355 1.00 0.00 O ATOM 461 CB LYS A 32 -2.340 -4.478 2.127 1.00 0.00 C ATOM 462 CG LYS A 32 -2.950 -5.599 2.971 1.00 0.00 C ATOM 463 CD LYS A 32 -2.642 -6.954 2.326 1.00 0.00 C ATOM 464 CE LYS A 32 -3.283 -8.075 3.151 1.00 0.00 C ATOM 465 NZ LYS A 32 -2.305 -8.375 4.237 1.00 0.00 N ATOM 0 H LYS A 32 -0.761 -2.567 1.214 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.139 -3.968 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.054 -3.661 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.120 -4.843 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.547 -5.567 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.028 -5.461 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.023 -6.977 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.564 -7.103 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.243 -7.761 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.472 -8.956 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.613 -9.221 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.367 -8.547 3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.252 -7.567 4.889 1.00 0.00 H new ATOM 479 N TYR A 33 0.520 -5.746 3.318 1.00 0.00 N ATOM 480 CA TYR A 33 1.674 -6.648 3.025 1.00 0.00 C ATOM 481 C TYR A 33 1.182 -7.940 2.360 1.00 0.00 C ATOM 482 O TYR A 33 0.295 -8.606 2.859 1.00 0.00 O ATOM 483 CB TYR A 33 2.310 -6.945 4.388 1.00 0.00 C ATOM 484 CG TYR A 33 3.471 -7.898 4.213 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.472 -7.622 3.272 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.544 -9.060 4.990 1.00 0.00 C ATOM 487 CE1 TYR A 33 5.544 -8.506 3.110 1.00 0.00 C ATOM 488 CE2 TYR A 33 4.617 -9.945 4.829 1.00 0.00 C ATOM 489 CZ TYR A 33 5.616 -9.667 3.889 1.00 0.00 C ATOM 490 OH TYR A 33 6.675 -10.538 3.731 1.00 0.00 O ATOM 0 H TYR A 33 0.089 -5.878 4.233 1.00 0.00 H new ATOM 0 HA TYR A 33 2.388 -6.193 2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.654 -6.019 4.849 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.569 -7.379 5.059 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.416 -6.726 2.671 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.772 -9.274 5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.315 -8.293 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.674 -10.841 5.429 1.00 0.00 H new ATOM 0 HH TYR A 33 6.573 -11.292 4.348 1.00 0.00 H new