USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 4 TYR OH : rot 180:sc= -3.54! USER MOD Single : A 9 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.036) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.00092) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= -0.955 (180deg=-3.21!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.885 7.225 -5.507 1.00 1.00 N ATOM 16 CA PRO A 2 -2.621 6.661 -4.193 1.00 1.00 C ATOM 17 C PRO A 2 -2.378 5.159 -4.252 1.00 1.00 C ATOM 18 O PRO A 2 -3.317 4.367 -4.325 1.00 1.00 O ATOM 19 CB PRO A 2 -3.900 6.964 -3.405 1.00 1.00 C ATOM 20 CG PRO A 2 -4.925 7.410 -4.408 1.00 1.00 C ATOM 21 CD PRO A 2 -4.320 7.252 -5.780 1.00 1.00 C ATOM 0 HA PRO A 2 -1.722 7.082 -3.743 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -4.243 6.080 -2.867 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.722 7.740 -2.661 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.833 6.813 -4.319 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.207 8.448 -4.231 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.655 6.336 -6.266 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.590 8.078 -6.437 1.00 1.00 H new ATOM 29 N CYS A 3 -1.111 4.780 -4.220 1.00 1.00 N ATOM 30 CA CYS A 3 -0.723 3.374 -4.270 1.00 1.00 C ATOM 31 C CYS A 3 -1.444 2.565 -3.196 1.00 1.00 C ATOM 32 O CYS A 3 -2.230 1.663 -3.499 1.00 1.00 O ATOM 33 CB CYS A 3 0.784 3.242 -4.095 1.00 1.00 C ATOM 34 SG CYS A 3 1.399 1.527 -4.142 1.00 1.00 S ATOM 0 H CYS A 3 -0.326 5.429 -4.159 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.010 2.978 -5.244 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.280 3.815 -4.878 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.068 3.691 -3.143 1.00 1.00 H new ATOM 39 N TYR A 4 -1.171 2.893 -1.938 1.00 1.00 N ATOM 40 CA TYR A 4 -1.791 2.196 -0.819 1.00 1.00 C ATOM 41 C TYR A 4 -3.299 2.091 -1.001 1.00 1.00 C ATOM 42 O TYR A 4 -3.836 0.995 -1.137 1.00 1.00 O ATOM 43 CB TYR A 4 -1.471 2.891 0.492 1.00 1.00 C ATOM 44 CG TYR A 4 -1.775 2.037 1.698 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.418 0.694 1.724 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.425 2.565 2.805 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.698 -0.097 2.818 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.709 1.778 3.904 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.343 0.449 3.904 1.00 1.00 C ATOM 50 OH TYR A 4 -2.626 -0.337 4.997 1.00 1.00 O ATOM 0 H TYR A 4 -0.526 3.636 -1.669 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.379 1.187 -0.791 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.416 3.166 0.504 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.042 3.817 0.555 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.913 0.263 0.873 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.713 3.606 2.807 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.413 -1.139 2.823 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.215 2.202 4.759 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.082 0.201 5.677 1.00 1.00 H new ATOM 60 N GLU A 5 -3.978 3.238 -1.010 1.00 1.00 N ATOM 61 CA GLU A 5 -5.431 3.270 -1.182 1.00 1.00 C ATOM 62 C GLU A 5 -5.862 2.347 -2.319 1.00 1.00 C ATOM 63 O GLU A 5 -6.763 1.523 -2.154 1.00 1.00 O ATOM 64 CB GLU A 5 -5.903 4.700 -1.459 1.00 1.00 C ATOM 65 CG GLU A 5 -7.140 5.096 -0.669 1.00 1.00 C ATOM 66 CD GLU A 5 -7.317 6.599 -0.578 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.391 7.277 -0.085 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.382 7.098 -0.999 1.00 1.00 O ATOM 0 H GLU A 5 -3.547 4.156 -0.900 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.891 2.919 -0.258 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.095 5.393 -1.224 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.113 4.805 -2.523 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.021 4.658 -1.137 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.073 4.680 0.336 1.00 1.00 H new ATOM 75 N VAL A 6 -5.196 2.470 -3.466 1.00 1.00 N ATOM 76 CA VAL A 6 -5.501 1.626 -4.612 1.00 1.00 C ATOM 77 C VAL A 6 -5.495 0.164 -4.184 1.00 1.00 C ATOM 78 O VAL A 6 -6.367 -0.615 -4.571 1.00 1.00 O ATOM 79 CB VAL A 6 -4.487 1.846 -5.754 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.595 0.751 -6.808 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.686 3.216 -6.383 1.00 1.00 C ATOM 0 H VAL A 6 -4.446 3.143 -3.623 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.489 1.895 -4.984 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.485 1.800 -5.328 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.868 0.934 -7.599 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.395 -0.217 -6.349 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.599 0.751 -7.231 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.963 3.356 -7.187 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.696 3.288 -6.787 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.542 3.988 -5.627 1.00 1.00 H new ATOM 91 N CYS A 7 -4.515 -0.190 -3.359 1.00 1.00 N ATOM 92 CA CYS A 7 -4.401 -1.545 -2.846 1.00 1.00 C ATOM 93 C CYS A 7 -5.528 -1.821 -1.859 1.00 1.00 C ATOM 94 O CYS A 7 -6.156 -2.877 -1.885 1.00 1.00 O ATOM 95 CB CYS A 7 -3.051 -1.731 -2.161 1.00 1.00 C ATOM 96 SG CYS A 7 -2.314 -3.378 -2.401 1.00 1.00 S ATOM 0 H CYS A 7 -3.788 0.447 -3.032 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.476 -2.247 -3.676 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.359 -0.977 -2.536 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.170 -1.551 -1.093 1.00 1.00 H new ATOM 101 N LEU A 8 -5.786 -0.854 -0.992 1.00 1.00 N ATOM 102 CA LEU A 8 -6.837 -0.975 -0.007 1.00 1.00 C ATOM 103 C LEU A 8 -8.179 -1.204 -0.684 1.00 1.00 C ATOM 104 O LEU A 8 -9.099 -1.759 -0.085 1.00 1.00 O ATOM 105 CB LEU A 8 -6.878 0.291 0.842 1.00 1.00 C ATOM 106 CG LEU A 8 -5.573 0.626 1.560 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.732 1.887 2.395 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.127 -0.542 2.427 1.00 1.00 C ATOM 0 H LEU A 8 -5.275 0.028 -0.955 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.632 -1.833 0.633 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.150 1.131 0.203 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.668 0.187 1.585 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.803 0.809 0.810 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.792 2.110 2.899 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.003 2.721 1.747 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.515 1.735 3.138 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.195 -0.286 2.931 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.895 -0.757 3.170 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.971 -1.421 1.801 1.00 1.00 H new ATOM 120 N GLN A 9 -8.279 -0.782 -1.939 1.00 1.00 N ATOM 121 CA GLN A 9 -9.503 -0.955 -2.704 1.00 1.00 C ATOM 122 C GLN A 9 -9.727 -2.432 -3.031 1.00 1.00 C ATOM 123 O GLN A 9 -9.789 -2.821 -4.198 1.00 1.00 O ATOM 124 CB GLN A 9 -9.449 -0.124 -3.989 1.00 1.00 C ATOM 125 CG GLN A 9 -10.380 1.076 -3.969 1.00 1.00 C ATOM 126 CD GLN A 9 -11.785 0.732 -4.425 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.761 1.011 -3.729 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.894 0.124 -5.601 1.00 1.00 N ATOM 0 H GLN A 9 -7.526 -0.318 -2.446 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.341 -0.606 -2.100 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.427 0.221 -4.148 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.706 -0.760 -4.836 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.419 1.484 -2.959 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.974 1.857 -4.612 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.058 -0.088 -6.145 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.814 -0.131 -5.960 1.00 1.00 H new ATOM 137 N GLN A 10 -9.846 -3.249 -1.987 1.00 1.00 N ATOM 138 CA GLN A 10 -10.065 -4.677 -2.140 1.00 1.00 C ATOM 139 C GLN A 10 -8.871 -5.355 -2.801 1.00 1.00 C ATOM 140 O GLN A 10 -9.038 -6.239 -3.641 1.00 1.00 O ATOM 141 CB GLN A 10 -11.335 -4.926 -2.948 1.00 1.00 C ATOM 142 CG GLN A 10 -12.588 -4.993 -2.093 1.00 1.00 C ATOM 143 CD GLN A 10 -13.656 -5.890 -2.689 1.00 1.00 C ATOM 144 OE1 GLN A 10 -14.529 -5.430 -3.425 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.590 -7.178 -2.374 1.00 1.00 N ATOM 0 H GLN A 10 -9.793 -2.937 -1.017 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.183 -5.111 -1.147 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -11.449 -4.132 -3.686 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -11.229 -5.860 -3.499 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.326 -5.357 -1.100 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.992 -3.988 -1.968 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.849 -7.516 -1.760 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -14.281 -7.830 -2.746 1.00 1.00 H new ATOM 154 N HIS A 11 -7.663 -4.949 -2.412 1.00 1.00 N ATOM 155 CA HIS A 11 -6.453 -5.548 -2.980 1.00 1.00 C ATOM 156 C HIS A 11 -5.578 -6.167 -1.892 1.00 1.00 C ATOM 157 O HIS A 11 -5.485 -7.390 -1.786 1.00 1.00 O ATOM 158 CB HIS A 11 -5.650 -4.518 -3.780 1.00 1.00 C ATOM 159 CG HIS A 11 -5.016 -5.082 -5.013 1.00 1.00 C ATOM 160 ND1 HIS A 11 -5.520 -4.880 -6.280 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.908 -5.847 -5.169 1.00 1.00 C ATOM 162 CE1 HIS A 11 -4.752 -5.497 -7.161 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.767 -6.090 -6.512 1.00 1.00 N ATOM 0 H HIS A 11 -7.495 -4.221 -1.718 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.771 -6.341 -3.657 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -6.308 -3.696 -4.063 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.873 -4.099 -3.141 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.257 -6.200 -4.383 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -4.904 -5.513 -8.230 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.022 -6.640 -6.940 1.00 1.00 H new ATOM 172 N GLY A 12 -4.936 -5.325 -1.087 1.00 1.00 N ATOM 173 CA GLY A 12 -4.080 -5.829 -0.027 1.00 1.00 C ATOM 174 C GLY A 12 -3.701 -4.762 0.983 1.00 1.00 C ATOM 175 O GLY A 12 -3.855 -3.569 0.725 1.00 1.00 O ATOM 0 H GLY A 12 -4.992 -4.308 -1.149 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.589 -6.645 0.487 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.173 -6.245 -0.466 1.00 1.00 H new ATOM 179 N ASN A 13 -3.207 -5.198 2.140 1.00 1.00 N ATOM 180 CA ASN A 13 -2.806 -4.285 3.197 1.00 1.00 C ATOM 181 C ASN A 13 -1.371 -3.808 3.000 1.00 1.00 C ATOM 182 O ASN A 13 -0.774 -4.007 1.943 1.00 1.00 O ATOM 183 CB ASN A 13 -2.932 -4.979 4.552 1.00 1.00 C ATOM 184 CG ASN A 13 -4.349 -5.435 4.842 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.187 -4.651 5.286 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.623 -6.710 4.591 1.00 1.00 N ATOM 0 H ASN A 13 -3.076 -6.184 2.366 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.463 -3.416 3.163 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.264 -5.840 4.579 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -2.605 -4.297 5.337 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.559 -7.074 4.766 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.897 -7.325 4.223 1.00 1.00 H new ATOM 193 N VAL A 14 -0.828 -3.179 4.036 1.00 1.00 N ATOM 194 CA VAL A 14 0.533 -2.668 4.010 1.00 1.00 C ATOM 195 C VAL A 14 1.535 -3.772 3.647 1.00 1.00 C ATOM 196 O VAL A 14 1.850 -3.964 2.475 1.00 1.00 O ATOM 197 CB VAL A 14 0.896 -2.051 5.379 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.393 -1.792 5.495 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.113 -0.768 5.609 1.00 1.00 C ATOM 0 H VAL A 14 -1.319 -3.010 4.914 1.00 1.00 H new ATOM 0 HA VAL A 14 0.588 -1.896 3.243 1.00 1.00 H new ATOM 0 HB VAL A 14 0.623 -2.771 6.151 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.613 -1.358 6.470 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.934 -2.732 5.386 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.704 -1.101 4.712 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.381 -0.347 6.578 1.00 1.00 H new ATOM 0 HG22 VAL A 14 0.351 -0.051 4.823 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -0.955 -0.985 5.591 1.00 1.00 H new ATOM 209 N LYS A 15 2.026 -4.483 4.669 1.00 1.00 N ATOM 210 CA LYS A 15 2.999 -5.574 4.510 1.00 1.00 C ATOM 211 C LYS A 15 3.368 -5.864 3.050 1.00 1.00 C ATOM 212 O LYS A 15 4.475 -5.555 2.610 1.00 1.00 O ATOM 213 CB LYS A 15 2.460 -6.846 5.165 1.00 1.00 C ATOM 214 CG LYS A 15 2.018 -6.645 6.607 1.00 1.00 C ATOM 215 CD LYS A 15 0.573 -7.073 6.815 1.00 1.00 C ATOM 216 CE LYS A 15 -0.369 -5.880 6.791 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.671 -6.188 7.446 1.00 1.00 N ATOM 0 H LYS A 15 1.758 -4.317 5.639 1.00 1.00 H new ATOM 0 HA LYS A 15 3.914 -5.244 5.001 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.616 -7.216 4.583 1.00 1.00 H new ATOM 0 HB3 LYS A 15 3.231 -7.616 5.133 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.667 -7.218 7.270 1.00 1.00 H new ATOM 0 HG3 LYS A 15 2.130 -5.596 6.880 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.286 -7.780 6.037 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.480 -7.593 7.769 1.00 1.00 H new ATOM 0 HE2 LYS A 15 0.101 -5.036 7.296 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.544 -5.576 5.759 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.285 -5.350 7.409 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.132 -6.977 6.949 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.506 -6.453 8.438 1.00 1.00 H new ATOM 231 N GLU A 16 2.446 -6.479 2.317 1.00 1.00 N ATOM 232 CA GLU A 16 2.685 -6.836 0.920 1.00 1.00 C ATOM 233 C GLU A 16 2.869 -5.606 0.030 1.00 1.00 C ATOM 234 O GLU A 16 3.990 -5.267 -0.351 1.00 1.00 O ATOM 235 CB GLU A 16 1.532 -7.693 0.393 1.00 1.00 C ATOM 236 CG GLU A 16 1.958 -9.091 -0.025 1.00 1.00 C ATOM 237 CD GLU A 16 1.602 -10.142 1.008 1.00 1.00 C ATOM 238 OE1 GLU A 16 1.598 -9.813 2.212 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.326 -11.294 0.612 1.00 1.00 O ATOM 0 H GLU A 16 1.524 -6.742 2.666 1.00 1.00 H new ATOM 0 HA GLU A 16 3.614 -7.405 0.886 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.765 -7.771 1.164 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.076 -7.190 -0.460 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.483 -9.343 -0.973 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.035 -9.103 -0.194 1.00 1.00 H new ATOM 246 N CYS A 17 1.761 -4.956 -0.317 1.00 1.00 N ATOM 247 CA CYS A 17 1.791 -3.779 -1.185 1.00 1.00 C ATOM 248 C CYS A 17 2.898 -2.803 -0.791 1.00 1.00 C ATOM 249 O CYS A 17 3.415 -2.071 -1.633 1.00 1.00 O ATOM 250 CB CYS A 17 0.436 -3.071 -1.164 1.00 1.00 C ATOM 251 SG CYS A 17 -0.367 -2.974 -2.796 1.00 1.00 S ATOM 0 H CYS A 17 0.826 -5.225 -0.009 1.00 1.00 H new ATOM 0 HA CYS A 17 2.004 -4.127 -2.196 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.226 -3.594 -0.474 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.570 -2.062 -0.774 1.00 1.00 H new ATOM 256 N GLU A 18 3.257 -2.795 0.485 1.00 1.00 N ATOM 257 CA GLU A 18 4.303 -1.905 0.972 1.00 1.00 C ATOM 258 C GLU A 18 5.641 -2.244 0.327 1.00 1.00 C ATOM 259 O GLU A 18 6.275 -1.392 -0.298 1.00 1.00 O ATOM 260 CB GLU A 18 4.417 -2.000 2.495 1.00 1.00 C ATOM 261 CG GLU A 18 4.688 -0.665 3.169 1.00 1.00 C ATOM 262 CD GLU A 18 5.188 -0.821 4.592 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.113 -1.630 4.811 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.654 -0.133 5.487 1.00 1.00 O ATOM 0 H GLU A 18 2.842 -3.392 1.200 1.00 1.00 H new ATOM 0 HA GLU A 18 4.035 -0.884 0.701 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.493 -2.419 2.895 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.218 -2.695 2.748 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.425 -0.112 2.587 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.774 -0.072 3.172 1.00 1.00 H new ATOM 271 N GLU A 19 6.064 -3.493 0.478 1.00 1.00 N ATOM 272 CA GLU A 19 7.325 -3.946 -0.094 1.00 1.00 C ATOM 273 C GLU A 19 7.251 -3.968 -1.618 1.00 1.00 C ATOM 274 O GLU A 19 8.263 -3.807 -2.300 1.00 1.00 O ATOM 275 CB GLU A 19 7.676 -5.339 0.432 1.00 1.00 C ATOM 276 CG GLU A 19 9.161 -5.657 0.370 1.00 1.00 C ATOM 277 CD GLU A 19 9.534 -6.866 1.204 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.317 -8.002 0.733 1.00 1.00 O ATOM 279 OE2 GLU A 19 10.042 -6.677 2.330 1.00 1.00 O ATOM 0 H GLU A 19 5.552 -4.210 0.992 1.00 1.00 H new ATOM 0 HA GLU A 19 8.105 -3.246 0.205 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.338 -5.424 1.465 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.129 -6.085 -0.145 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.448 -5.833 -0.667 1.00 1.00 H new ATOM 0 HG3 GLU A 19 9.728 -4.793 0.716 1.00 1.00 H new ATOM 286 N ALA A 20 6.047 -4.171 -2.144 1.00 1.00 N ATOM 287 CA ALA A 20 5.840 -4.216 -3.587 1.00 1.00 C ATOM 288 C ALA A 20 5.757 -2.813 -4.180 1.00 1.00 C ATOM 289 O ALA A 20 6.116 -2.597 -5.337 1.00 1.00 O ATOM 290 CB ALA A 20 4.580 -5.003 -3.913 1.00 1.00 C ATOM 0 H ALA A 20 5.200 -4.307 -1.592 1.00 1.00 H new ATOM 0 HA ALA A 20 6.698 -4.718 -4.034 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.437 -5.029 -4.993 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.679 -6.021 -3.535 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.720 -4.524 -3.444 1.00 1.00 H new ATOM 296 N CYS A 21 5.279 -1.862 -3.382 1.00 1.00 N ATOM 297 CA CYS A 21 5.149 -0.481 -3.835 1.00 1.00 C ATOM 298 C CYS A 21 6.415 0.323 -3.540 1.00 1.00 C ATOM 299 O CYS A 21 6.551 1.461 -3.989 1.00 1.00 O ATOM 300 CB CYS A 21 3.942 0.183 -3.170 1.00 1.00 C ATOM 301 SG CYS A 21 3.412 1.732 -3.969 1.00 1.00 S ATOM 0 H CYS A 21 4.976 -2.022 -2.421 1.00 1.00 H new ATOM 0 HA CYS A 21 5.001 -0.497 -4.915 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.108 -0.519 -3.172 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.183 0.389 -2.127 1.00 1.00 H new ATOM 306 N LYS A 22 7.338 -0.273 -2.783 1.00 1.00 N ATOM 307 CA LYS A 22 8.594 0.386 -2.428 1.00 1.00 C ATOM 308 C LYS A 22 8.362 1.829 -1.983 1.00 1.00 C ATOM 309 O LYS A 22 9.218 2.693 -2.172 1.00 1.00 O ATOM 310 CB LYS A 22 9.566 0.352 -3.608 1.00 1.00 C ATOM 311 CG LYS A 22 9.100 1.164 -4.801 1.00 1.00 C ATOM 312 CD LYS A 22 10.252 1.495 -5.736 1.00 1.00 C ATOM 313 CE LYS A 22 10.667 0.284 -6.557 1.00 1.00 C ATOM 314 NZ LYS A 22 11.411 -0.713 -5.738 1.00 1.00 N ATOM 0 H LYS A 22 7.238 -1.214 -2.403 1.00 1.00 H new ATOM 0 HA LYS A 22 9.028 -0.160 -1.591 1.00 1.00 H new ATOM 0 HB2 LYS A 22 10.536 0.727 -3.280 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.712 -0.683 -3.918 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.337 0.607 -5.345 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.635 2.087 -4.455 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.959 2.306 -6.403 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.103 1.851 -5.155 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.781 -0.186 -6.985 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.290 0.607 -7.391 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 12.197 -1.103 -6.296 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.787 -0.251 -4.886 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 10.769 -1.482 -5.460 1.00 1.00 H new