USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -41:sc= -2.81! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 10 GLN : amide:sc=-0.00411 X(o=-0.0041,f=-0.14) USER MOD Single : A 11 HIS : no HD1:sc= -2.67 K(o=-2.7,f=-2) USER MOD Single : A 13 ASN : amide:sc= -0.0498 K(o=-0.05,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ -108:sc= -0.13 (180deg=-2.15!) USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= -0.275 (180deg=-1.22!) USER MOD Single : A 23 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.949 -3.632 -5.564 1.00 1.00 N ATOM 2 CA ASP A 1 -6.661 -4.451 -4.357 1.00 1.00 C ATOM 3 C ASP A 1 -7.266 -3.817 -3.105 1.00 1.00 C ATOM 4 O ASP A 1 -7.321 -2.594 -2.984 1.00 1.00 O ATOM 5 CB ASP A 1 -5.143 -4.575 -4.206 1.00 1.00 C ATOM 6 CG ASP A 1 -4.711 -5.987 -3.864 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.827 -6.871 -4.740 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.256 -6.210 -2.723 1.00 1.00 O ATOM 0 H1 ASP A 1 -6.527 -4.085 -6.400 1.00 1.00 H new ATOM 0 H2 ASP A 1 -7.978 -3.555 -5.694 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.544 -2.682 -5.444 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.109 -5.437 -4.475 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -4.662 -4.265 -5.134 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -4.801 -3.894 -3.426 1.00 1.00 H new ATOM 15 N PRO A 2 -7.731 -4.646 -2.153 1.00 1.00 N ATOM 16 CA PRO A 2 -8.334 -4.157 -0.911 1.00 1.00 C ATOM 17 C PRO A 2 -7.303 -3.555 0.036 1.00 1.00 C ATOM 18 O PRO A 2 -7.571 -2.558 0.706 1.00 1.00 O ATOM 19 CB PRO A 2 -8.953 -5.414 -0.299 1.00 1.00 C ATOM 20 CG PRO A 2 -8.133 -6.536 -0.834 1.00 1.00 C ATOM 21 CD PRO A 2 -7.707 -6.120 -2.216 1.00 1.00 C ATOM 0 HA PRO A 2 -9.052 -3.358 -1.094 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -8.919 -5.383 0.790 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.000 -5.518 -0.582 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.267 -6.723 -0.199 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -8.710 -7.460 -0.866 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -6.713 -6.495 -2.460 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.387 -6.501 -2.978 1.00 1.00 H new ATOM 29 N CYS A 3 -6.120 -4.160 0.082 1.00 1.00 N ATOM 30 CA CYS A 3 -5.049 -3.674 0.941 1.00 1.00 C ATOM 31 C CYS A 3 -4.757 -2.210 0.640 1.00 1.00 C ATOM 32 O CYS A 3 -4.849 -1.344 1.520 1.00 1.00 O ATOM 33 CB CYS A 3 -3.789 -4.511 0.735 1.00 1.00 C ATOM 34 SG CYS A 3 -2.534 -4.303 2.040 1.00 1.00 S ATOM 0 H CYS A 3 -5.880 -4.987 -0.465 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.366 -3.763 1.980 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.070 -5.563 0.680 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.345 -4.249 -0.226 1.00 1.00 H new ATOM 39 N TYR A 4 -4.423 -1.931 -0.616 1.00 1.00 N ATOM 40 CA TYR A 4 -4.142 -0.567 -1.031 1.00 1.00 C ATOM 41 C TYR A 4 -5.264 0.346 -0.595 1.00 1.00 C ATOM 42 O TYR A 4 -5.043 1.300 0.135 1.00 1.00 O ATOM 43 CB TYR A 4 -3.986 -0.464 -2.536 1.00 1.00 C ATOM 44 CG TYR A 4 -3.477 0.893 -2.959 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.422 1.496 -2.281 1.00 1.00 C ATOM 46 CD2 TYR A 4 -4.063 1.586 -4.008 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.968 2.750 -2.636 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.611 2.837 -4.373 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.566 3.415 -3.682 1.00 1.00 C ATOM 50 OH TYR A 4 -2.128 4.667 -4.043 1.00 1.00 O ATOM 0 H TYR A 4 -4.342 -2.627 -1.357 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.205 -0.267 -0.561 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.297 -1.234 -2.883 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.946 -0.657 -3.014 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.950 0.973 -1.462 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.885 1.139 -4.547 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.150 3.206 -2.097 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.073 3.362 -5.196 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.944 5.194 -3.238 1.00 1.00 H new ATOM 60 N GLU A 5 -6.471 0.030 -1.052 1.00 1.00 N ATOM 61 CA GLU A 5 -7.658 0.816 -0.713 1.00 1.00 C ATOM 62 C GLU A 5 -7.630 1.228 0.757 1.00 1.00 C ATOM 63 O GLU A 5 -7.766 2.409 1.088 1.00 1.00 O ATOM 64 CB GLU A 5 -8.929 0.017 -1.014 1.00 1.00 C ATOM 65 CG GLU A 5 -9.821 0.667 -2.059 1.00 1.00 C ATOM 66 CD GLU A 5 -10.734 1.723 -1.470 1.00 1.00 C ATOM 67 OE1 GLU A 5 -10.270 2.865 -1.272 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.914 1.409 -1.208 1.00 1.00 O ATOM 0 H GLU A 5 -6.656 -0.767 -1.660 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.657 1.718 -1.324 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.650 -0.980 -1.356 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.496 -0.109 -0.092 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.199 1.119 -2.831 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.424 -0.100 -2.544 1.00 1.00 H new ATOM 75 N VAL A 6 -7.423 0.249 1.632 1.00 1.00 N ATOM 76 CA VAL A 6 -7.348 0.517 3.061 1.00 1.00 C ATOM 77 C VAL A 6 -6.288 1.575 3.328 1.00 1.00 C ATOM 78 O VAL A 6 -6.501 2.512 4.097 1.00 1.00 O ATOM 79 CB VAL A 6 -7.010 -0.754 3.864 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.080 -0.478 5.359 1.00 1.00 C ATOM 81 CG2 VAL A 6 -7.942 -1.895 3.478 1.00 1.00 C ATOM 0 H VAL A 6 -7.305 -0.732 1.377 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.327 0.872 3.384 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.990 -1.053 3.622 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.838 -1.388 5.909 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.366 0.303 5.619 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.086 -0.152 5.622 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.688 -2.784 4.056 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -8.973 -1.609 3.687 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -7.833 -2.110 2.415 1.00 1.00 H new ATOM 91 N CYS A 7 -5.151 1.425 2.658 1.00 1.00 N ATOM 92 CA CYS A 7 -4.052 2.374 2.787 1.00 1.00 C ATOM 93 C CYS A 7 -4.457 3.731 2.216 1.00 1.00 C ATOM 94 O CYS A 7 -4.134 4.773 2.776 1.00 1.00 O ATOM 95 CB CYS A 7 -2.815 1.851 2.046 1.00 1.00 C ATOM 96 SG CYS A 7 -1.272 1.897 3.016 1.00 1.00 S ATOM 0 H CYS A 7 -4.966 0.653 2.018 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.814 2.489 3.844 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.002 0.823 1.734 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.676 2.439 1.139 1.00 1.00 H new ATOM 101 N LEU A 8 -5.177 3.700 1.099 1.00 1.00 N ATOM 102 CA LEU A 8 -5.643 4.912 0.445 1.00 1.00 C ATOM 103 C LEU A 8 -6.526 5.711 1.390 1.00 1.00 C ATOM 104 O LEU A 8 -6.548 6.941 1.354 1.00 1.00 O ATOM 105 CB LEU A 8 -6.421 4.555 -0.824 1.00 1.00 C ATOM 106 CG LEU A 8 -5.584 4.498 -2.103 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.465 4.193 -3.305 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.835 5.807 -2.306 1.00 1.00 C ATOM 0 H LEU A 8 -5.451 2.839 0.626 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.780 5.520 0.173 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.900 3.587 -0.678 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.217 5.287 -0.961 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.854 3.695 -2.002 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.852 4.156 -4.206 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.956 3.231 -3.161 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.219 4.973 -3.411 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.244 5.750 -3.220 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.549 6.626 -2.386 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.174 5.983 -1.457 1.00 1.00 H new ATOM 120 N GLN A 9 -7.258 4.996 2.234 1.00 1.00 N ATOM 121 CA GLN A 9 -8.145 5.625 3.195 1.00 1.00 C ATOM 122 C GLN A 9 -7.368 6.155 4.394 1.00 1.00 C ATOM 123 O GLN A 9 -7.271 7.367 4.599 1.00 1.00 O ATOM 124 CB GLN A 9 -9.213 4.633 3.661 1.00 1.00 C ATOM 125 CG GLN A 9 -10.156 4.192 2.553 1.00 1.00 C ATOM 126 CD GLN A 9 -11.486 3.691 3.084 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.586 3.266 4.235 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.514 3.738 2.246 1.00 1.00 N ATOM 0 H GLN A 9 -7.253 3.977 2.270 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.631 6.467 2.702 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.723 3.755 4.081 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.795 5.088 4.463 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.331 5.028 1.876 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.681 3.403 1.970 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.385 4.098 1.300 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.433 3.414 2.547 1.00 1.00 H new ATOM 137 N GLN A 10 -6.823 5.241 5.188 1.00 1.00 N ATOM 138 CA GLN A 10 -6.057 5.613 6.377 1.00 1.00 C ATOM 139 C GLN A 10 -4.703 6.225 6.037 1.00 1.00 C ATOM 140 O GLN A 10 -3.934 6.582 6.928 1.00 1.00 O ATOM 141 CB GLN A 10 -5.872 4.405 7.297 1.00 1.00 C ATOM 142 CG GLN A 10 -7.116 3.541 7.426 1.00 1.00 C ATOM 143 CD GLN A 10 -7.409 3.150 8.862 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.499 2.838 9.631 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.683 3.166 9.231 1.00 1.00 N ATOM 0 H GLN A 10 -6.896 4.236 5.032 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.635 6.378 6.895 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.053 3.793 6.919 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.578 4.754 8.287 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.972 4.079 7.018 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.991 2.639 6.826 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.405 3.431 8.561 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.941 2.913 10.185 1.00 1.00 H new ATOM 154 N HIS A 11 -4.413 6.326 4.757 1.00 1.00 N ATOM 155 CA HIS A 11 -3.150 6.871 4.297 1.00 1.00 C ATOM 156 C HIS A 11 -3.226 7.265 2.824 1.00 1.00 C ATOM 157 O HIS A 11 -4.299 7.263 2.225 1.00 1.00 O ATOM 158 CB HIS A 11 -2.058 5.827 4.488 1.00 1.00 C ATOM 159 CG HIS A 11 -1.566 5.714 5.895 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.662 6.592 6.453 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.860 4.814 6.858 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.419 6.234 7.702 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.135 5.159 7.973 1.00 1.00 N ATOM 0 H HIS A 11 -5.041 6.035 4.008 1.00 1.00 H new ATOM 0 HA HIS A 11 -2.924 7.765 4.878 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.437 4.857 4.167 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.218 6.072 3.838 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.539 3.979 6.768 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.251 6.736 8.384 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.148 4.665 8.865 1.00 1.00 H new ATOM 172 N GLY A 12 -2.072 7.576 2.241 1.00 1.00 N ATOM 173 CA GLY A 12 -2.016 7.938 0.840 1.00 1.00 C ATOM 174 C GLY A 12 -1.053 7.049 0.078 1.00 1.00 C ATOM 175 O GLY A 12 -1.239 5.833 0.017 1.00 1.00 O ATOM 0 H GLY A 12 -1.171 7.583 2.719 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.011 7.859 0.402 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.707 8.979 0.743 1.00 1.00 H new ATOM 179 N ASN A 13 -0.011 7.648 -0.486 1.00 1.00 N ATOM 180 CA ASN A 13 0.999 6.895 -1.224 1.00 1.00 C ATOM 181 C ASN A 13 0.380 5.983 -2.276 1.00 1.00 C ATOM 182 O ASN A 13 -0.838 5.938 -2.440 1.00 1.00 O ATOM 183 CB ASN A 13 1.812 6.037 -0.262 1.00 1.00 C ATOM 184 CG ASN A 13 2.845 6.838 0.505 1.00 1.00 C ATOM 185 OD1 ASN A 13 3.176 7.964 0.133 1.00 1.00 O ATOM 186 ND2 ASN A 13 3.361 6.261 1.585 1.00 1.00 N ATOM 0 H ASN A 13 0.158 8.653 -0.447 1.00 1.00 H new ATOM 0 HA ASN A 13 1.635 7.623 -1.727 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.138 5.551 0.443 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.313 5.246 -0.821 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.060 6.753 2.141 1.00 1.00 H new ATOM 0 HD22 ASN A 13 3.058 5.326 1.858 1.00 1.00 H new ATOM 193 N VAL A 14 1.244 5.246 -2.969 1.00 1.00 N ATOM 194 CA VAL A 14 0.818 4.311 -3.994 1.00 1.00 C ATOM 195 C VAL A 14 1.680 3.057 -3.965 1.00 1.00 C ATOM 196 O VAL A 14 1.273 2.028 -3.425 1.00 1.00 O ATOM 197 CB VAL A 14 0.871 4.947 -5.392 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.409 3.961 -6.456 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.038 6.219 -5.435 1.00 1.00 C ATOM 0 H VAL A 14 2.254 5.283 -2.833 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.216 4.040 -3.781 1.00 1.00 H new ATOM 0 HB VAL A 14 1.907 5.211 -5.606 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.456 4.435 -7.436 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.057 3.084 -6.446 1.00 1.00 H new ATOM 0 HG13 VAL A 14 -0.617 3.656 -6.249 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.089 6.654 -6.433 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.999 5.983 -5.194 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.426 6.933 -4.708 1.00 1.00 H new ATOM 209 N LYS A 15 2.873 3.147 -4.533 1.00 1.00 N ATOM 210 CA LYS A 15 3.788 2.019 -4.555 1.00 1.00 C ATOM 211 C LYS A 15 4.314 1.747 -3.148 1.00 1.00 C ATOM 212 O LYS A 15 4.595 0.603 -2.790 1.00 1.00 O ATOM 213 CB LYS A 15 4.930 2.281 -5.556 1.00 1.00 C ATOM 214 CG LYS A 15 6.340 2.194 -4.977 1.00 1.00 C ATOM 215 CD LYS A 15 6.772 3.517 -4.363 1.00 1.00 C ATOM 216 CE LYS A 15 8.089 3.379 -3.615 1.00 1.00 C ATOM 217 NZ LYS A 15 8.636 4.703 -3.207 1.00 1.00 N ATOM 0 H LYS A 15 3.229 3.990 -4.984 1.00 1.00 H new ATOM 0 HA LYS A 15 3.259 1.127 -4.889 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.846 1.564 -6.373 1.00 1.00 H new ATOM 0 HB3 LYS A 15 4.793 3.273 -5.987 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.376 1.411 -4.220 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.040 1.910 -5.762 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.874 4.267 -5.147 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.000 3.872 -3.681 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.941 2.759 -2.731 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.814 2.866 -4.247 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.466 4.931 -3.791 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.909 5.435 -3.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.916 4.669 -2.206 1.00 1.00 H new ATOM 231 N GLU A 16 4.437 2.807 -2.355 1.00 1.00 N ATOM 232 CA GLU A 16 4.920 2.691 -0.985 1.00 1.00 C ATOM 233 C GLU A 16 3.887 1.998 -0.102 1.00 1.00 C ATOM 234 O GLU A 16 4.187 1.001 0.557 1.00 1.00 O ATOM 235 CB GLU A 16 5.248 4.073 -0.417 1.00 1.00 C ATOM 236 CG GLU A 16 6.643 4.560 -0.770 1.00 1.00 C ATOM 237 CD GLU A 16 7.360 5.185 0.411 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.178 6.399 0.641 1.00 1.00 O ATOM 239 OE2 GLU A 16 8.105 4.460 1.104 1.00 1.00 O ATOM 0 H GLU A 16 4.208 3.759 -2.640 1.00 1.00 H new ATOM 0 HA GLU A 16 5.827 2.087 -0.996 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.517 4.792 -0.787 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.146 4.044 0.668 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.231 3.723 -1.146 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.575 5.290 -1.577 1.00 1.00 H new ATOM 246 N CYS A 17 2.666 2.526 -0.098 1.00 1.00 N ATOM 247 CA CYS A 17 1.592 1.957 0.696 1.00 1.00 C ATOM 248 C CYS A 17 1.266 0.549 0.214 1.00 1.00 C ATOM 249 O CYS A 17 1.018 -0.350 1.018 1.00 1.00 O ATOM 250 CB CYS A 17 0.355 2.852 0.614 1.00 1.00 C ATOM 251 SG CYS A 17 -0.245 3.463 2.226 1.00 1.00 S ATOM 0 H CYS A 17 2.400 3.349 -0.639 1.00 1.00 H new ATOM 0 HA CYS A 17 1.913 1.897 1.736 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.582 3.707 -0.023 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.448 2.297 0.128 1.00 1.00 H new ATOM 256 N GLU A 18 1.280 0.358 -1.103 1.00 1.00 N ATOM 257 CA GLU A 18 1.000 -0.943 -1.685 1.00 1.00 C ATOM 258 C GLU A 18 2.031 -1.967 -1.228 1.00 1.00 C ATOM 259 O GLU A 18 1.687 -2.997 -0.650 1.00 1.00 O ATOM 260 CB GLU A 18 1.009 -0.843 -3.207 1.00 1.00 C ATOM 261 CG GLU A 18 -0.328 -0.435 -3.799 1.00 1.00 C ATOM 262 CD GLU A 18 -0.762 -1.335 -4.939 1.00 1.00 C ATOM 263 OE1 GLU A 18 -1.375 -2.388 -4.664 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.491 -0.984 -6.106 1.00 1.00 O ATOM 0 H GLU A 18 1.483 1.090 -1.783 1.00 1.00 H new ATOM 0 HA GLU A 18 0.015 -1.268 -1.351 1.00 1.00 H new ATOM 0 HB2 GLU A 18 1.767 -0.120 -3.510 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.302 -1.806 -3.624 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -1.088 -0.454 -3.017 1.00 1.00 H new ATOM 0 HG3 GLU A 18 -0.264 0.593 -4.157 1.00 1.00 H new ATOM 271 N GLU A 19 3.297 -1.673 -1.496 1.00 1.00 N ATOM 272 CA GLU A 19 4.386 -2.563 -1.115 1.00 1.00 C ATOM 273 C GLU A 19 4.420 -2.759 0.397 1.00 1.00 C ATOM 274 O GLU A 19 4.844 -3.806 0.889 1.00 1.00 O ATOM 275 CB GLU A 19 5.727 -2.005 -1.606 1.00 1.00 C ATOM 276 CG GLU A 19 6.225 -0.812 -0.806 1.00 1.00 C ATOM 277 CD GLU A 19 7.616 -0.372 -1.221 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.774 0.080 -2.376 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.545 -0.477 -0.394 1.00 1.00 O ATOM 0 H GLU A 19 3.595 -0.824 -1.976 1.00 1.00 H new ATOM 0 HA GLU A 19 4.215 -3.532 -1.584 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.476 -2.796 -1.565 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.628 -1.714 -2.652 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.532 0.020 -0.932 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.229 -1.066 0.254 1.00 1.00 H new ATOM 286 N ALA A 20 3.971 -1.745 1.130 1.00 1.00 N ATOM 287 CA ALA A 20 3.950 -1.804 2.587 1.00 1.00 C ATOM 288 C ALA A 20 2.858 -2.739 3.100 1.00 1.00 C ATOM 289 O ALA A 20 2.758 -2.980 4.303 1.00 1.00 O ATOM 290 CB ALA A 20 3.769 -0.410 3.168 1.00 1.00 C ATOM 0 H ALA A 20 3.617 -0.872 0.738 1.00 1.00 H new ATOM 0 HA ALA A 20 4.908 -2.206 2.915 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.755 -0.468 4.256 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.594 0.227 2.849 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.828 0.012 2.815 1.00 1.00 H new ATOM 296 N CYS A 21 2.043 -3.270 2.190 1.00 1.00 N ATOM 297 CA CYS A 21 0.969 -4.183 2.568 1.00 1.00 C ATOM 298 C CYS A 21 1.482 -5.258 3.521 1.00 1.00 C ATOM 299 O CYS A 21 1.047 -5.349 4.668 1.00 1.00 O ATOM 300 CB CYS A 21 0.363 -4.836 1.324 1.00 1.00 C ATOM 301 SG CYS A 21 -1.176 -5.757 1.642 1.00 1.00 S ATOM 0 H CYS A 21 2.107 -3.084 1.189 1.00 1.00 H new ATOM 0 HA CYS A 21 0.198 -3.606 3.078 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.164 -4.063 0.581 1.00 1.00 H new ATOM 0 HB3 CYS A 21 1.097 -5.515 0.889 1.00 1.00 H new ATOM 306 N LYS A 22 2.414 -6.063 3.032 1.00 1.00 N ATOM 307 CA LYS A 22 3.002 -7.129 3.821 1.00 1.00 C ATOM 308 C LYS A 22 4.065 -6.587 4.779 1.00 1.00 C ATOM 309 O LYS A 22 4.411 -7.235 5.767 1.00 1.00 O ATOM 310 CB LYS A 22 3.597 -8.186 2.883 1.00 1.00 C ATOM 311 CG LYS A 22 5.092 -8.040 2.635 1.00 1.00 C ATOM 312 CD LYS A 22 5.609 -9.123 1.702 1.00 1.00 C ATOM 313 CE LYS A 22 6.058 -10.355 2.472 1.00 1.00 C ATOM 314 NZ LYS A 22 7.057 -10.019 3.524 1.00 1.00 N ATOM 0 H LYS A 22 2.780 -5.994 2.083 1.00 1.00 H new ATOM 0 HA LYS A 22 2.223 -7.588 4.430 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.406 -9.174 3.302 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.077 -8.139 1.926 1.00 1.00 H new ATOM 0 HG2 LYS A 22 5.297 -7.059 2.205 1.00 1.00 H new ATOM 0 HG3 LYS A 22 5.626 -8.090 3.584 1.00 1.00 H new ATOM 0 HD2 LYS A 22 4.827 -9.400 0.995 1.00 1.00 H new ATOM 0 HD3 LYS A 22 6.443 -8.734 1.118 1.00 1.00 H new ATOM 0 HE2 LYS A 22 5.192 -10.831 2.932 1.00 1.00 H new ATOM 0 HE3 LYS A 22 6.489 -11.079 1.780 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 7.715 -10.815 3.645 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 7.588 -9.171 3.240 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 6.567 -9.835 4.423 1.00 1.00 H new ATOM 328 N HIS A 23 4.580 -5.399 4.477 1.00 1.00 N ATOM 329 CA HIS A 23 5.606 -4.775 5.307 1.00 1.00 C ATOM 330 C HIS A 23 4.981 -4.030 6.484 1.00 1.00 C ATOM 331 O HIS A 23 3.820 -3.627 6.434 1.00 1.00 O ATOM 332 CB HIS A 23 6.452 -3.816 4.468 1.00 1.00 C ATOM 333 CG HIS A 23 7.867 -4.270 4.284 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.937 -3.681 4.923 1.00 1.00 N ATOM 335 CD2 HIS A 23 8.385 -5.265 3.524 1.00 1.00 C ATOM 336 CE1 HIS A 23 10.053 -4.292 4.565 1.00 1.00 C ATOM 337 NE2 HIS A 23 9.744 -5.257 3.719 1.00 1.00 N ATOM 0 H HIS A 23 4.304 -4.849 3.664 1.00 1.00 H new ATOM 0 HA HIS A 23 6.247 -5.563 5.704 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.987 -3.696 3.489 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.453 -2.835 4.943 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.833 -5.938 2.885 1.00 1.00 H new ATOM 0 HE1 HIS A 23 11.047 -4.044 4.906 1.00 1.00 H new ATOM 0 HE2 HIS A 23 10.408 -5.895 3.280 1.00 1.00 H new ATOM 346 N PRO A 24 5.754 -3.833 7.565 1.00 1.00 N ATOM 347 CA PRO A 24 5.291 -3.134 8.756 1.00 1.00 C ATOM 348 C PRO A 24 5.429 -1.625 8.622 1.00 1.00 C ATOM 349 O PRO A 24 5.523 -1.090 7.517 1.00 1.00 O ATOM 350 CB PRO A 24 6.225 -3.672 9.837 1.00 1.00 C ATOM 351 CG PRO A 24 7.512 -3.914 9.126 1.00 1.00 C ATOM 352 CD PRO A 24 7.154 -4.278 7.706 1.00 1.00 C ATOM 0 HA PRO A 24 4.233 -3.299 8.961 1.00 1.00 H new ATOM 0 HB2 PRO A 24 6.348 -2.955 10.649 1.00 1.00 H new ATOM 0 HB3 PRO A 24 5.836 -4.590 10.278 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.143 -3.025 9.152 1.00 1.00 H new ATOM 0 HG3 PRO A 24 8.074 -4.717 9.603 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.806 -3.778 6.989 1.00 1.00 H new ATOM 0 HD3 PRO A 24 7.252 -5.350 7.532 1.00 1.00 H new ATOM 360 N VAL A 25 5.436 -0.944 9.758 1.00 1.00 N ATOM 361 CA VAL A 25 5.560 0.509 9.790 1.00 1.00 C ATOM 362 C VAL A 25 6.711 0.991 8.911 1.00 1.00 C ATOM 363 O VAL A 25 7.881 0.815 9.252 1.00 1.00 O ATOM 364 CB VAL A 25 5.778 1.023 11.225 1.00 1.00 C ATOM 365 CG1 VAL A 25 5.705 2.543 11.266 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.761 0.409 12.174 1.00 1.00 C ATOM 0 H VAL A 25 5.357 -1.377 10.678 1.00 1.00 H new ATOM 0 HA VAL A 25 4.623 0.910 9.404 1.00 1.00 H new ATOM 0 HB VAL A 25 6.773 0.721 11.551 1.00 1.00 H new ATOM 0 HG11 VAL A 25 5.861 2.887 12.288 1.00 1.00 H new ATOM 0 HG12 VAL A 25 6.477 2.962 10.620 1.00 1.00 H new ATOM 0 HG13 VAL A 25 4.725 2.870 10.919 1.00 1.00 H new ATOM 0 HG21 VAL A 25 4.932 0.785 13.183 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.755 0.677 11.852 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.867 -0.676 12.168 1.00 1.00 H new ATOM 376 N GLU A 26 6.371 1.597 7.779 1.00 1.00 N ATOM 377 CA GLU A 26 7.376 2.104 6.851 1.00 1.00 C ATOM 378 C GLU A 26 6.898 3.386 6.178 1.00 1.00 C ATOM 379 O GLU A 26 7.715 4.318 6.033 1.00 1.00 O ATOM 380 CB GLU A 26 7.701 1.049 5.792 1.00 1.00 C ATOM 381 CG GLU A 26 9.145 1.089 5.316 1.00 1.00 C ATOM 382 CD GLU A 26 9.261 1.242 3.813 1.00 1.00 C ATOM 383 OE1 GLU A 26 9.103 0.229 3.099 1.00 1.00 O ATOM 384 OE2 GLU A 26 9.512 2.374 3.348 1.00 1.00 O ATOM 385 OXT GLU A 26 5.707 3.448 5.802 1.00 1.00 O ATOM 0 H GLU A 26 5.407 1.749 7.481 1.00 1.00 H new ATOM 0 HA GLU A 26 8.279 2.328 7.419 1.00 1.00 H new ATOM 0 HB2 GLU A 26 7.489 0.060 6.199 1.00 1.00 H new ATOM 0 HB3 GLU A 26 7.041 1.190 4.936 1.00 1.00 H new ATOM 0 HG2 GLU A 26 9.661 1.917 5.802 1.00 1.00 H new ATOM 0 HG3 GLU A 26 9.650 0.174 5.624 1.00 1.00 H new TER 392 GLU A 26