USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 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= -2.84! USER MOD Single : A 9 GLN : amide:sc= -0.0368 X(o=-0.037,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.124 K(o=-0.12,f=-0.88) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -1.897 7.521 -1.039 1.00 1.00 N ATOM 16 CA PRO A 2 -2.389 7.153 -2.372 1.00 1.00 C ATOM 17 C PRO A 2 -2.146 5.681 -2.690 1.00 1.00 C ATOM 18 O PRO A 2 -3.079 4.941 -3.002 1.00 1.00 O ATOM 19 CB PRO A 2 -1.577 8.043 -3.320 1.00 1.00 C ATOM 20 CG PRO A 2 -1.101 9.174 -2.474 1.00 1.00 C ATOM 21 CD PRO A 2 -0.899 8.603 -1.100 1.00 1.00 C ATOM 0 HA PRO A 2 -3.466 7.294 -2.458 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -0.740 7.496 -3.755 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.190 8.400 -4.148 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.172 9.590 -2.865 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.831 9.983 -2.457 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.114 8.225 -0.965 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.066 9.350 -0.324 1.00 1.00 H new ATOM 29 N CYS A 3 -0.886 5.263 -2.610 1.00 1.00 N ATOM 30 CA CYS A 3 -0.517 3.880 -2.891 1.00 1.00 C ATOM 31 C CYS A 3 -1.353 2.904 -2.071 1.00 1.00 C ATOM 32 O CYS A 3 -2.011 2.019 -2.618 1.00 1.00 O ATOM 33 CB CYS A 3 0.960 3.659 -2.599 1.00 1.00 C ATOM 34 SG CYS A 3 1.593 2.034 -3.129 1.00 1.00 S ATOM 0 H CYS A 3 -0.103 5.863 -2.353 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.711 3.694 -3.947 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.537 4.440 -3.094 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.127 3.769 -1.528 1.00 1.00 H new ATOM 39 N TYR A 4 -1.317 3.072 -0.753 1.00 1.00 N ATOM 40 CA TYR A 4 -2.065 2.205 0.149 1.00 1.00 C ATOM 41 C TYR A 4 -3.545 2.157 -0.218 1.00 1.00 C ATOM 42 O TYR A 4 -4.046 1.125 -0.662 1.00 1.00 O ATOM 43 CB TYR A 4 -1.896 2.669 1.585 1.00 1.00 C ATOM 44 CG TYR A 4 -2.193 1.593 2.603 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.268 0.591 2.870 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.398 1.575 3.295 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.535 -0.398 3.797 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.672 0.589 4.223 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.738 -0.394 4.470 1.00 1.00 C ATOM 50 OH TYR A 4 -3.008 -1.378 5.393 1.00 1.00 O ATOM 0 H TYR A 4 -0.777 3.801 -0.286 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.664 1.196 0.049 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.874 3.021 1.727 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.554 3.519 1.764 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.325 0.585 2.344 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.132 2.344 3.104 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.805 -1.170 3.993 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.613 0.588 4.752 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.897 -1.230 5.778 1.00 1.00 H new ATOM 60 N GLU A 5 -4.241 3.278 -0.032 1.00 1.00 N ATOM 61 CA GLU A 5 -5.668 3.360 -0.345 1.00 1.00 C ATOM 62 C GLU A 5 -5.967 2.752 -1.712 1.00 1.00 C ATOM 63 O GLU A 5 -6.849 1.904 -1.842 1.00 1.00 O ATOM 64 CB GLU A 5 -6.139 4.815 -0.305 1.00 1.00 C ATOM 65 CG GLU A 5 -6.636 5.255 1.062 1.00 1.00 C ATOM 66 CD GLU A 5 -7.559 6.456 0.988 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.054 7.597 1.027 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.788 6.254 0.891 1.00 1.00 O ATOM 0 H GLU A 5 -3.840 4.142 0.334 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.210 2.789 0.409 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.317 5.463 -0.610 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.938 4.950 -1.034 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.161 4.427 1.538 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.782 5.496 1.695 1.00 1.00 H new ATOM 75 N VAL A 6 -5.218 3.174 -2.729 1.00 1.00 N ATOM 76 CA VAL A 6 -5.403 2.646 -4.073 1.00 1.00 C ATOM 77 C VAL A 6 -5.307 1.125 -4.042 1.00 1.00 C ATOM 78 O VAL A 6 -6.042 0.425 -4.738 1.00 1.00 O ATOM 79 CB VAL A 6 -4.352 3.220 -5.046 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.364 2.472 -6.373 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.590 4.706 -5.267 1.00 1.00 C ATOM 0 H VAL A 6 -4.482 3.876 -2.646 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.390 2.944 -4.427 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.368 3.087 -4.597 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.613 2.899 -7.038 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.139 1.420 -6.200 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.348 2.562 -6.832 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.840 5.096 -5.956 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.584 4.857 -5.689 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.517 5.232 -4.315 1.00 1.00 H new ATOM 91 N CYS A 7 -4.406 0.630 -3.202 1.00 1.00 N ATOM 92 CA CYS A 7 -4.212 -0.799 -3.032 1.00 1.00 C ATOM 93 C CYS A 7 -5.414 -1.400 -2.314 1.00 1.00 C ATOM 94 O CYS A 7 -5.867 -2.499 -2.634 1.00 1.00 O ATOM 95 CB CYS A 7 -2.944 -1.045 -2.216 1.00 1.00 C ATOM 96 SG CYS A 7 -1.961 -2.479 -2.757 1.00 1.00 S ATOM 0 H CYS A 7 -3.794 1.206 -2.624 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.110 -1.271 -4.009 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.319 -0.154 -2.263 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.221 -1.185 -1.171 1.00 1.00 H new ATOM 101 N LEU A 8 -5.919 -0.656 -1.339 1.00 1.00 N ATOM 102 CA LEU A 8 -7.063 -1.073 -0.552 1.00 1.00 C ATOM 103 C LEU A 8 -8.306 -1.206 -1.418 1.00 1.00 C ATOM 104 O LEU A 8 -9.172 -2.040 -1.154 1.00 1.00 O ATOM 105 CB LEU A 8 -7.301 -0.047 0.551 1.00 1.00 C ATOM 106 CG LEU A 8 -6.155 0.109 1.546 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.514 1.126 2.620 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.805 -1.233 2.171 1.00 1.00 C ATOM 0 H LEU A 8 -5.544 0.255 -1.074 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.857 -2.051 -0.116 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.496 0.921 0.090 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.201 -0.326 1.098 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.280 0.475 1.009 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.685 1.224 3.320 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.712 2.092 2.155 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.403 0.792 3.155 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.986 -1.103 2.878 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.676 -1.629 2.694 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.503 -1.930 1.390 1.00 1.00 H new ATOM 120 N GLN A 9 -8.389 -0.376 -2.453 1.00 1.00 N ATOM 121 CA GLN A 9 -9.529 -0.394 -3.366 1.00 1.00 C ATOM 122 C GLN A 9 -9.914 -1.826 -3.734 1.00 1.00 C ATOM 123 O GLN A 9 -11.051 -2.246 -3.524 1.00 1.00 O ATOM 124 CB GLN A 9 -9.208 0.405 -4.632 1.00 1.00 C ATOM 125 CG GLN A 9 -10.206 1.516 -4.918 1.00 1.00 C ATOM 126 CD GLN A 9 -10.889 1.357 -6.262 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.115 1.282 -6.343 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.097 1.303 -7.327 1.00 1.00 N ATOM 0 H GLN A 9 -7.679 0.320 -2.682 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.376 0.068 -2.858 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.212 0.838 -4.536 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.179 -0.275 -5.484 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.960 1.533 -4.131 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.692 2.477 -4.887 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.085 1.369 -7.214 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.500 1.195 -8.258 1.00 1.00 H new ATOM 137 N GLN A 10 -8.955 -2.569 -4.276 1.00 1.00 N ATOM 138 CA GLN A 10 -9.187 -3.954 -4.667 1.00 1.00 C ATOM 139 C GLN A 10 -7.879 -4.741 -4.690 1.00 1.00 C ATOM 140 O GLN A 10 -7.621 -5.503 -5.622 1.00 1.00 O ATOM 141 CB GLN A 10 -9.852 -4.013 -6.045 1.00 1.00 C ATOM 142 CG GLN A 10 -11.051 -3.090 -6.185 1.00 1.00 C ATOM 143 CD GLN A 10 -11.826 -3.331 -7.466 1.00 1.00 C ATOM 144 OE1 GLN A 10 -12.497 -4.351 -7.617 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.735 -2.389 -8.398 1.00 1.00 N ATOM 0 H GLN A 10 -8.008 -2.234 -4.455 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.850 -4.406 -3.929 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.115 -3.755 -6.806 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.168 -5.037 -6.242 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.714 -3.230 -5.332 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.713 -2.054 -6.159 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.167 -1.559 -8.230 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.233 -2.496 -9.281 1.00 1.00 H new ATOM 154 N HIS A 11 -7.052 -4.555 -3.663 1.00 1.00 N ATOM 155 CA HIS A 11 -5.775 -5.256 -3.587 1.00 1.00 C ATOM 156 C HIS A 11 -5.448 -5.659 -2.151 1.00 1.00 C ATOM 157 O HIS A 11 -6.313 -5.634 -1.276 1.00 1.00 O ATOM 158 CB HIS A 11 -4.656 -4.382 -4.158 1.00 1.00 C ATOM 159 CG HIS A 11 -3.764 -5.104 -5.119 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.526 -6.460 -5.052 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.049 -4.650 -6.177 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.703 -6.810 -6.025 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.399 -5.731 -6.722 1.00 1.00 N ATOM 0 H HIS A 11 -7.242 -3.930 -2.879 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.856 -6.166 -4.182 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.099 -3.522 -4.661 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.053 -3.995 -3.336 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.999 -3.629 -6.526 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.341 -7.809 -6.217 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.782 -5.704 -7.534 1.00 1.00 H new ATOM 172 N GLY A 12 -4.192 -6.035 -1.919 1.00 1.00 N ATOM 173 CA GLY A 12 -3.766 -6.445 -0.593 1.00 1.00 C ATOM 174 C GLY A 12 -4.105 -5.424 0.477 1.00 1.00 C ATOM 175 O GLY A 12 -4.734 -4.404 0.196 1.00 1.00 O ATOM 0 H GLY A 12 -3.460 -6.063 -2.629 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.237 -7.396 -0.343 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.689 -6.614 -0.599 1.00 1.00 H new ATOM 179 N ASN A 13 -3.690 -5.704 1.708 1.00 1.00 N ATOM 180 CA ASN A 13 -3.954 -4.810 2.826 1.00 1.00 C ATOM 181 C ASN A 13 -2.677 -4.124 3.296 1.00 1.00 C ATOM 182 O ASN A 13 -2.444 -2.951 3.002 1.00 1.00 O ATOM 183 CB ASN A 13 -4.575 -5.590 3.986 1.00 1.00 C ATOM 184 CG ASN A 13 -6.088 -5.616 3.923 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.766 -4.912 4.671 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.627 -6.433 3.025 1.00 1.00 N ATOM 0 H ASN A 13 -3.169 -6.545 1.955 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.651 -4.044 2.486 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -4.197 -6.612 3.976 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.261 -5.143 4.929 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.641 -6.495 2.935 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -6.027 -6.999 2.425 1.00 1.00 H new ATOM 193 N VAL A 14 -1.859 -4.861 4.040 1.00 1.00 N ATOM 194 CA VAL A 14 -0.614 -4.327 4.568 1.00 1.00 C ATOM 195 C VAL A 14 0.590 -5.114 4.056 1.00 1.00 C ATOM 196 O VAL A 14 1.314 -4.652 3.180 1.00 1.00 O ATOM 197 CB VAL A 14 -0.628 -4.352 6.110 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.748 -4.029 6.680 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.671 -3.385 6.648 1.00 1.00 C ATOM 0 H VAL A 14 -2.039 -5.833 4.290 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.526 -3.297 4.223 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.892 -5.361 6.428 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.706 -4.054 7.769 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.470 -4.766 6.328 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.054 -3.036 6.352 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.668 -3.415 7.738 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.438 -2.375 6.312 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.656 -3.671 6.280 1.00 1.00 H new ATOM 209 N LYS A 15 0.796 -6.298 4.625 1.00 1.00 N ATOM 210 CA LYS A 15 1.916 -7.172 4.261 1.00 1.00 C ATOM 211 C LYS A 15 2.295 -7.071 2.781 1.00 1.00 C ATOM 212 O LYS A 15 3.362 -6.564 2.437 1.00 1.00 O ATOM 213 CB LYS A 15 1.568 -8.620 4.601 1.00 1.00 C ATOM 214 CG LYS A 15 1.103 -8.812 6.037 1.00 1.00 C ATOM 215 CD LYS A 15 -0.293 -9.413 6.098 1.00 1.00 C ATOM 216 CE LYS A 15 -1.351 -8.342 6.309 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.475 -8.831 7.156 1.00 1.00 N ATOM 0 H LYS A 15 0.193 -6.682 5.352 1.00 1.00 H new ATOM 0 HA LYS A 15 2.780 -6.840 4.837 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.786 -8.966 3.925 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.442 -9.247 4.424 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.803 -9.462 6.563 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.109 -7.852 6.554 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.499 -9.952 5.173 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.342 -10.140 6.909 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.896 -7.470 6.778 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.738 -8.019 5.343 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.175 -8.071 7.276 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.926 -9.648 6.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.110 -9.115 8.087 1.00 1.00 H new ATOM 231 N GLU A 16 1.425 -7.575 1.916 1.00 1.00 N ATOM 232 CA GLU A 16 1.672 -7.565 0.475 1.00 1.00 C ATOM 233 C GLU A 16 2.096 -6.184 -0.033 1.00 1.00 C ATOM 234 O GLU A 16 3.272 -5.950 -0.327 1.00 1.00 O ATOM 235 CB GLU A 16 0.420 -8.031 -0.272 1.00 1.00 C ATOM 236 CG GLU A 16 0.456 -9.499 -0.663 1.00 1.00 C ATOM 237 CD GLU A 16 -0.893 -10.175 -0.514 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.784 -9.912 -1.349 1.00 1.00 O ATOM 239 OE2 GLU A 16 -1.058 -10.967 0.437 1.00 1.00 O ATOM 0 H GLU A 16 0.537 -7.998 2.186 1.00 1.00 H new ATOM 0 HA GLU A 16 2.497 -8.251 0.282 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.454 -7.852 0.354 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.298 -7.427 -1.171 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.791 -9.588 -1.697 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.189 -10.018 -0.045 1.00 1.00 H new ATOM 246 N CYS A 17 1.128 -5.283 -0.158 1.00 1.00 N ATOM 247 CA CYS A 17 1.391 -3.936 -0.657 1.00 1.00 C ATOM 248 C CYS A 17 2.496 -3.230 0.128 1.00 1.00 C ATOM 249 O CYS A 17 3.096 -2.278 -0.368 1.00 1.00 O ATOM 250 CB CYS A 17 0.115 -3.097 -0.629 1.00 1.00 C ATOM 251 SG CYS A 17 -0.094 -2.038 -2.097 1.00 1.00 S ATOM 0 H CYS A 17 0.152 -5.460 0.080 1.00 1.00 H new ATOM 0 HA CYS A 17 1.735 -4.041 -1.686 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.745 -3.761 -0.545 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.122 -2.470 0.263 1.00 1.00 H new ATOM 256 N GLU A 18 2.768 -3.688 1.344 1.00 1.00 N ATOM 257 CA GLU A 18 3.811 -3.075 2.160 1.00 1.00 C ATOM 258 C GLU A 18 5.166 -3.239 1.488 1.00 1.00 C ATOM 259 O GLU A 18 5.855 -2.257 1.213 1.00 1.00 O ATOM 260 CB GLU A 18 3.837 -3.684 3.566 1.00 1.00 C ATOM 261 CG GLU A 18 4.964 -3.158 4.440 1.00 1.00 C ATOM 262 CD GLU A 18 4.907 -3.704 5.853 1.00 1.00 C ATOM 263 OE1 GLU A 18 3.790 -3.832 6.396 1.00 1.00 O ATOM 264 OE2 GLU A 18 5.980 -4.005 6.417 1.00 1.00 O ATOM 0 H GLU A 18 2.287 -4.473 1.784 1.00 1.00 H new ATOM 0 HA GLU A 18 3.589 -2.012 2.256 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.885 -3.483 4.057 1.00 1.00 H new ATOM 0 HB3 GLU A 18 3.930 -4.767 3.482 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.921 -3.422 3.990 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.916 -2.070 4.472 1.00 1.00 H new ATOM 271 N GLU A 19 5.538 -4.482 1.207 1.00 1.00 N ATOM 272 CA GLU A 19 6.804 -4.760 0.546 1.00 1.00 C ATOM 273 C GLU A 19 6.744 -4.293 -0.902 1.00 1.00 C ATOM 274 O GLU A 19 7.740 -3.834 -1.461 1.00 1.00 O ATOM 275 CB GLU A 19 7.132 -6.253 0.608 1.00 1.00 C ATOM 276 CG GLU A 19 6.024 -7.144 0.070 1.00 1.00 C ATOM 277 CD GLU A 19 6.554 -8.418 -0.557 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.831 -9.378 0.192 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.692 -8.456 -1.798 1.00 1.00 O ATOM 0 H GLU A 19 4.983 -5.309 1.426 1.00 1.00 H new ATOM 0 HA GLU A 19 7.594 -4.217 1.064 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.044 -6.440 0.041 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.338 -6.528 1.642 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.342 -7.399 0.881 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.446 -6.592 -0.671 1.00 1.00 H new ATOM 286 N ALA A 20 5.559 -4.398 -1.498 1.00 1.00 N ATOM 287 CA ALA A 20 5.363 -3.969 -2.876 1.00 1.00 C ATOM 288 C ALA A 20 5.407 -2.448 -2.973 1.00 1.00 C ATOM 289 O ALA A 20 5.755 -1.891 -4.014 1.00 1.00 O ATOM 290 CB ALA A 20 4.040 -4.497 -3.411 1.00 1.00 C ATOM 0 H ALA A 20 4.724 -4.775 -1.049 1.00 1.00 H new ATOM 0 HA ALA A 20 6.171 -4.376 -3.484 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.907 -4.168 -4.442 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.042 -5.586 -3.375 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.222 -4.115 -2.800 1.00 1.00 H new ATOM 296 N CYS A 21 5.054 -1.782 -1.876 1.00 1.00 N ATOM 297 CA CYS A 21 5.053 -0.326 -1.828 1.00 1.00 C ATOM 298 C CYS A 21 5.813 0.171 -0.601 1.00 1.00 C ATOM 299 O CYS A 21 5.396 1.124 0.057 1.00 1.00 O ATOM 300 CB CYS A 21 3.616 0.201 -1.803 1.00 1.00 C ATOM 301 SG CYS A 21 3.450 1.943 -2.314 1.00 1.00 S ATOM 0 H CYS A 21 4.765 -2.231 -1.007 1.00 1.00 H new ATOM 0 HA CYS A 21 5.553 0.048 -2.722 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.002 -0.418 -2.458 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.218 0.090 -0.794 1.00 1.00 H new ATOM 306 N LYS A 22 6.927 -0.490 -0.294 1.00 1.00 N ATOM 307 CA LYS A 22 7.748 -0.134 0.855 1.00 1.00 C ATOM 308 C LYS A 22 8.590 1.116 0.603 1.00 1.00 C ATOM 309 O LYS A 22 9.627 1.309 1.237 1.00 1.00 O ATOM 310 CB LYS A 22 8.660 -1.305 1.205 1.00 1.00 C ATOM 311 CG LYS A 22 8.485 -1.794 2.624 1.00 1.00 C ATOM 312 CD LYS A 22 9.403 -1.046 3.576 1.00 1.00 C ATOM 313 CE LYS A 22 9.862 -1.930 4.725 1.00 1.00 C ATOM 314 NZ LYS A 22 9.388 -1.419 6.041 1.00 1.00 N ATOM 0 H LYS A 22 7.282 -1.281 -0.832 1.00 1.00 H new ATOM 0 HA LYS A 22 7.077 0.089 1.685 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.464 -2.128 0.517 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.698 -1.006 1.056 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.448 -1.660 2.933 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.697 -2.862 2.673 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.272 -0.678 3.030 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.883 -0.174 3.973 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.491 -2.944 4.574 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.951 -1.986 4.728 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 9.721 -2.049 6.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.763 -0.461 6.197 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 8.348 -1.389 6.048 1.00 1.00 H new