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 -15:sc= -3.33! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,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= -0.398 X(o=-0.4,f=-0.71) USER MOD Single : A 13 ASN : amide:sc= -0.12 X(o=-0.12,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 -2.295 8.156 -2.422 1.00 1.00 N ATOM 16 CA PRO A 2 -2.173 7.225 -1.313 1.00 1.00 C ATOM 17 C PRO A 2 -1.985 5.790 -1.781 1.00 1.00 C ATOM 18 O PRO A 2 -2.943 5.110 -2.148 1.00 1.00 O ATOM 19 CB PRO A 2 -3.508 7.383 -0.604 1.00 1.00 C ATOM 20 CG PRO A 2 -4.485 7.718 -1.688 1.00 1.00 C ATOM 21 CD PRO A 2 -3.695 8.290 -2.847 1.00 1.00 C ATOM 0 HA PRO A 2 -1.305 7.431 -0.687 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.791 6.466 -0.087 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.465 8.172 0.147 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.034 6.829 -1.999 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.221 8.439 -1.332 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -3.886 7.742 -3.770 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.958 9.331 -3.034 1.00 1.00 H new ATOM 29 N CYS A 3 -0.742 5.339 -1.763 1.00 1.00 N ATOM 30 CA CYS A 3 -0.406 3.983 -2.183 1.00 1.00 C ATOM 31 C CYS A 3 -1.207 2.948 -1.402 1.00 1.00 C ATOM 32 O CYS A 3 -1.880 2.098 -1.984 1.00 1.00 O ATOM 33 CB CYS A 3 1.082 3.727 -1.999 1.00 1.00 C ATOM 34 SG CYS A 3 1.675 2.180 -2.761 1.00 1.00 S ATOM 0 H CYS A 3 0.058 5.894 -1.460 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.661 3.889 -3.239 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.638 4.564 -2.422 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.306 3.702 -0.932 1.00 1.00 H new ATOM 39 N TYR A 4 -1.123 3.026 -0.079 1.00 1.00 N ATOM 40 CA TYR A 4 -1.828 2.098 0.791 1.00 1.00 C ATOM 41 C TYR A 4 -3.325 2.069 0.486 1.00 1.00 C ATOM 42 O TYR A 4 -3.845 1.066 -0.001 1.00 1.00 O ATOM 43 CB TYR A 4 -1.590 2.471 2.243 1.00 1.00 C ATOM 44 CG TYR A 4 -1.706 1.310 3.211 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.488 0.199 2.915 1.00 1.00 C ATOM 46 CD2 TYR A 4 -1.026 1.327 4.422 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.588 -0.859 3.798 1.00 1.00 C ATOM 48 CE2 TYR A 4 -1.121 0.272 5.310 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.903 -0.818 4.993 1.00 1.00 C ATOM 50 OH TYR A 4 -2.002 -1.869 5.874 1.00 1.00 O ATOM 0 H TYR A 4 -0.570 3.727 0.415 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.437 1.097 0.607 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.596 2.908 2.336 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.305 3.242 2.530 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.026 0.162 1.979 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -0.412 2.179 4.674 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.200 -1.714 3.553 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -0.585 0.302 6.247 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.762 -2.435 5.624 1.00 1.00 H new ATOM 60 N GLU A 5 -4.013 3.174 0.774 1.00 1.00 N ATOM 61 CA GLU A 5 -5.453 3.268 0.528 1.00 1.00 C ATOM 62 C GLU A 5 -5.806 2.753 -0.864 1.00 1.00 C ATOM 63 O GLU A 5 -6.684 1.904 -1.014 1.00 1.00 O ATOM 64 CB GLU A 5 -5.927 4.715 0.687 1.00 1.00 C ATOM 65 CG GLU A 5 -7.332 4.835 1.254 1.00 1.00 C ATOM 66 CD GLU A 5 -8.170 5.866 0.523 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.770 7.049 0.502 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.225 5.490 -0.029 1.00 1.00 O ATOM 0 H GLU A 5 -3.598 4.014 1.177 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.961 2.644 1.263 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.234 5.246 1.340 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.892 5.209 -0.284 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.826 3.865 1.199 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.272 5.103 2.309 1.00 1.00 H new ATOM 75 N VAL A 6 -5.105 3.254 -1.880 1.00 1.00 N ATOM 76 CA VAL A 6 -5.342 2.817 -3.249 1.00 1.00 C ATOM 77 C VAL A 6 -5.232 1.299 -3.326 1.00 1.00 C ATOM 78 O VAL A 6 -5.985 0.639 -4.043 1.00 1.00 O ATOM 79 CB VAL A 6 -4.336 3.466 -4.221 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.398 2.813 -5.596 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.590 4.962 -4.326 1.00 1.00 C ATOM 0 H VAL A 6 -4.374 3.958 -1.779 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.345 3.128 -3.542 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.333 3.310 -3.823 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.678 3.292 -6.259 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.160 1.753 -5.506 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.401 2.926 -6.008 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.872 5.405 -5.016 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.601 5.134 -4.695 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.479 5.420 -3.343 1.00 1.00 H new ATOM 91 N CYS A 7 -4.299 0.757 -2.553 1.00 1.00 N ATOM 92 CA CYS A 7 -4.086 -0.678 -2.487 1.00 1.00 C ATOM 93 C CYS A 7 -5.257 -1.338 -1.774 1.00 1.00 C ATOM 94 O CYS A 7 -5.704 -2.422 -2.144 1.00 1.00 O ATOM 95 CB CYS A 7 -2.792 -0.965 -1.730 1.00 1.00 C ATOM 96 SG CYS A 7 -1.816 -2.350 -2.392 1.00 1.00 S ATOM 0 H CYS A 7 -3.673 1.299 -1.958 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.011 -1.081 -3.497 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.175 -0.067 -1.739 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.035 -1.175 -0.688 1.00 1.00 H new ATOM 101 N LEU A 8 -5.741 -0.660 -0.742 1.00 1.00 N ATOM 102 CA LEU A 8 -6.854 -1.138 0.053 1.00 1.00 C ATOM 103 C LEU A 8 -8.133 -1.186 -0.767 1.00 1.00 C ATOM 104 O LEU A 8 -8.991 -2.041 -0.547 1.00 1.00 O ATOM 105 CB LEU A 8 -7.034 -0.212 1.251 1.00 1.00 C ATOM 106 CG LEU A 8 -5.851 -0.169 2.213 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.143 0.764 3.378 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.521 -1.567 2.712 1.00 1.00 C ATOM 0 H LEU A 8 -5.369 0.239 -0.435 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.640 -2.152 0.392 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.224 0.797 0.886 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.921 -0.524 1.803 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.984 0.217 1.677 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.288 0.781 4.053 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.328 1.770 3.001 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.023 0.410 3.916 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.675 -1.518 3.397 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.385 -1.981 3.231 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.266 -2.205 1.866 1.00 1.00 H new ATOM 120 N GLN A 9 -8.254 -0.261 -1.714 1.00 1.00 N ATOM 121 CA GLN A 9 -9.432 -0.193 -2.575 1.00 1.00 C ATOM 122 C GLN A 9 -9.837 -1.586 -3.053 1.00 1.00 C ATOM 123 O GLN A 9 -10.962 -2.029 -2.822 1.00 1.00 O ATOM 124 CB GLN A 9 -9.158 0.716 -3.776 1.00 1.00 C ATOM 125 CG GLN A 9 -10.171 1.838 -3.933 1.00 1.00 C ATOM 126 CD GLN A 9 -9.995 2.605 -5.228 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.545 3.751 -5.229 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.351 1.976 -6.342 1.00 1.00 N ATOM 0 H GLN A 9 -7.551 0.453 -1.906 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.255 0.224 -1.995 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.162 1.148 -3.674 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.153 0.113 -4.684 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.178 1.422 -3.896 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.079 2.526 -3.092 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.720 1.026 -6.296 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.256 2.443 -7.244 1.00 1.00 H new ATOM 137 N GLN A 10 -8.907 -2.272 -3.710 1.00 1.00 N ATOM 138 CA GLN A 10 -9.156 -3.617 -4.214 1.00 1.00 C ATOM 139 C GLN A 10 -7.846 -4.380 -4.395 1.00 1.00 C ATOM 140 O GLN A 10 -7.646 -5.053 -5.406 1.00 1.00 O ATOM 141 CB GLN A 10 -9.909 -3.555 -5.546 1.00 1.00 C ATOM 142 CG GLN A 10 -11.158 -2.692 -5.500 1.00 1.00 C ATOM 143 CD GLN A 10 -12.046 -2.886 -6.713 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.866 -2.231 -7.740 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.014 -3.789 -6.600 1.00 1.00 N ATOM 0 H GLN A 10 -7.971 -1.917 -3.906 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.768 -4.145 -3.482 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.239 -3.169 -6.315 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.187 -4.566 -5.844 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.724 -2.927 -4.599 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.868 -1.644 -5.430 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.127 -4.309 -5.730 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.644 -3.962 -7.383 1.00 1.00 H new ATOM 154 N HIS A 11 -6.953 -4.271 -3.414 1.00 1.00 N ATOM 155 CA HIS A 11 -5.665 -4.955 -3.486 1.00 1.00 C ATOM 156 C HIS A 11 -5.233 -5.466 -2.114 1.00 1.00 C ATOM 157 O HIS A 11 -6.037 -5.536 -1.184 1.00 1.00 O ATOM 158 CB HIS A 11 -4.600 -4.017 -4.058 1.00 1.00 C ATOM 159 CG HIS A 11 -3.687 -4.678 -5.044 1.00 1.00 C ATOM 160 ND1 HIS A 11 -4.108 -5.658 -5.919 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.369 -4.495 -5.293 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.088 -6.049 -6.663 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.022 -5.358 -6.303 1.00 1.00 N ATOM 0 H HIS A 11 -7.096 -3.721 -2.567 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.777 -5.814 -4.147 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.092 -3.173 -4.541 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.005 -3.613 -3.239 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.713 -3.800 -4.791 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.121 -6.805 -7.434 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.091 -5.450 -6.710 1.00 1.00 H new ATOM 172 N GLY A 12 -3.956 -5.827 -1.998 1.00 1.00 N ATOM 173 CA GLY A 12 -3.434 -6.332 -0.740 1.00 1.00 C ATOM 174 C GLY A 12 -3.697 -5.395 0.422 1.00 1.00 C ATOM 175 O GLY A 12 -4.393 -4.390 0.274 1.00 1.00 O ATOM 0 H GLY A 12 -3.274 -5.778 -2.755 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.884 -7.302 -0.528 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.360 -6.493 -0.836 1.00 1.00 H new ATOM 179 N ASN A 13 -3.142 -5.726 1.584 1.00 1.00 N ATOM 180 CA ASN A 13 -3.324 -4.909 2.776 1.00 1.00 C ATOM 181 C ASN A 13 -1.987 -4.398 3.304 1.00 1.00 C ATOM 182 O ASN A 13 -1.594 -3.264 3.031 1.00 1.00 O ATOM 183 CB ASN A 13 -4.039 -5.714 3.865 1.00 1.00 C ATOM 184 CG ASN A 13 -5.527 -5.428 3.911 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.065 -5.044 4.949 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.199 -5.616 2.782 1.00 1.00 N ATOM 0 H ASN A 13 -2.563 -6.554 1.724 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.935 -4.049 2.503 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.881 -6.778 3.689 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.597 -5.482 4.834 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.203 -5.441 2.751 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -5.711 -5.935 1.945 1.00 1.00 H new ATOM 193 N VAL A 14 -1.299 -5.237 4.070 1.00 1.00 N ATOM 194 CA VAL A 14 -0.016 -4.867 4.648 1.00 1.00 C ATOM 195 C VAL A 14 1.132 -5.636 3.996 1.00 1.00 C ATOM 196 O VAL A 14 1.842 -5.102 3.150 1.00 1.00 O ATOM 197 CB VAL A 14 -0.011 -5.116 6.171 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.391 -4.967 6.750 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.979 -4.172 6.867 1.00 1.00 C ATOM 0 H VAL A 14 -1.611 -6.180 4.305 1.00 1.00 H new ATOM 0 HA VAL A 14 0.131 -3.804 4.459 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.337 -6.141 6.345 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.362 -5.148 7.824 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.058 -5.688 6.278 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.757 -3.958 6.562 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.963 -4.361 7.940 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.682 -3.141 6.676 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.986 -4.337 6.484 1.00 1.00 H new ATOM 209 N LYS A 15 1.307 -6.886 4.412 1.00 1.00 N ATOM 210 CA LYS A 15 2.372 -7.749 3.896 1.00 1.00 C ATOM 211 C LYS A 15 2.616 -7.554 2.398 1.00 1.00 C ATOM 212 O LYS A 15 3.662 -7.052 1.988 1.00 1.00 O ATOM 213 CB LYS A 15 2.028 -9.210 4.171 1.00 1.00 C ATOM 214 CG LYS A 15 1.706 -9.491 5.631 1.00 1.00 C ATOM 215 CD LYS A 15 0.350 -10.162 5.786 1.00 1.00 C ATOM 216 CE LYS A 15 -0.785 -9.154 5.699 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.067 -9.718 6.203 1.00 1.00 N ATOM 0 H LYS A 15 0.718 -7.332 5.115 1.00 1.00 H new ATOM 0 HA LYS A 15 3.290 -7.470 4.413 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.174 -9.496 3.557 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.866 -9.837 3.864 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.479 -10.129 6.058 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.717 -8.557 6.193 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.226 -10.918 5.011 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.306 -10.679 6.745 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.527 -8.266 6.276 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.910 -8.836 4.664 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.816 -9.000 6.127 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.327 -10.551 5.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.956 -9.998 7.198 1.00 1.00 H new ATOM 231 N GLU A 16 1.654 -7.977 1.588 1.00 1.00 N ATOM 232 CA GLU A 16 1.767 -7.873 0.135 1.00 1.00 C ATOM 233 C GLU A 16 2.171 -6.467 -0.314 1.00 1.00 C ATOM 234 O GLU A 16 3.289 -6.249 -0.789 1.00 1.00 O ATOM 235 CB GLU A 16 0.442 -8.267 -0.523 1.00 1.00 C ATOM 236 CG GLU A 16 0.608 -9.202 -1.710 1.00 1.00 C ATOM 237 CD GLU A 16 -0.688 -9.888 -2.096 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.282 -10.565 -1.231 1.00 1.00 O ATOM 239 OE2 GLU A 16 -1.109 -9.747 -3.263 1.00 1.00 O ATOM 0 H GLU A 16 0.783 -8.397 1.912 1.00 1.00 H new ATOM 0 HA GLU A 16 2.554 -8.558 -0.180 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.195 -8.746 0.220 1.00 1.00 H new ATOM 0 HB3 GLU A 16 -0.074 -7.365 -0.851 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.984 -8.637 -2.563 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.358 -9.957 -1.472 1.00 1.00 H new ATOM 246 N CYS A 17 1.247 -5.521 -0.186 1.00 1.00 N ATOM 247 CA CYS A 17 1.500 -4.147 -0.604 1.00 1.00 C ATOM 248 C CYS A 17 2.700 -3.533 0.112 1.00 1.00 C ATOM 249 O CYS A 17 3.249 -2.533 -0.346 1.00 1.00 O ATOM 250 CB CYS A 17 0.263 -3.280 -0.385 1.00 1.00 C ATOM 251 SG CYS A 17 0.041 -1.996 -1.657 1.00 1.00 S ATOM 0 H CYS A 17 0.318 -5.680 0.203 1.00 1.00 H new ATOM 0 HA CYS A 17 1.734 -4.180 -1.668 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.620 -3.919 -0.367 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.332 -2.803 0.593 1.00 1.00 H new ATOM 256 N GLU A 18 3.113 -4.121 1.230 1.00 1.00 N ATOM 257 CA GLU A 18 4.258 -3.597 1.969 1.00 1.00 C ATOM 258 C GLU A 18 5.513 -3.677 1.113 1.00 1.00 C ATOM 259 O GLU A 18 6.133 -2.660 0.813 1.00 1.00 O ATOM 260 CB GLU A 18 4.464 -4.354 3.284 1.00 1.00 C ATOM 261 CG GLU A 18 3.882 -3.639 4.493 1.00 1.00 C ATOM 262 CD GLU A 18 4.846 -3.592 5.663 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.072 -3.570 5.422 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.376 -3.578 6.820 1.00 1.00 O ATOM 0 H GLU A 18 2.680 -4.948 1.640 1.00 1.00 H new ATOM 0 HA GLU A 18 4.056 -2.554 2.211 1.00 1.00 H new ATOM 0 HB2 GLU A 18 4.008 -5.341 3.201 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.531 -4.508 3.442 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.608 -2.622 4.212 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.966 -4.142 4.802 1.00 1.00 H new ATOM 271 N GLU A 19 5.873 -4.888 0.706 1.00 1.00 N ATOM 272 CA GLU A 19 7.044 -5.078 -0.136 1.00 1.00 C ATOM 273 C GLU A 19 6.772 -4.526 -1.527 1.00 1.00 C ATOM 274 O GLU A 19 7.672 -4.009 -2.189 1.00 1.00 O ATOM 275 CB GLU A 19 7.424 -6.559 -0.214 1.00 1.00 C ATOM 276 CG GLU A 19 6.279 -7.461 -0.646 1.00 1.00 C ATOM 277 CD GLU A 19 6.639 -8.336 -1.831 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.629 -7.825 -2.971 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.932 -9.531 -1.619 1.00 1.00 O ATOM 0 H GLU A 19 5.375 -5.746 0.944 1.00 1.00 H new ATOM 0 HA GLU A 19 7.882 -4.538 0.305 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.251 -6.676 -0.914 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.783 -6.885 0.762 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.984 -8.094 0.191 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.415 -6.848 -0.902 1.00 1.00 H new ATOM 286 N ALA A 20 5.516 -4.618 -1.957 1.00 1.00 N ATOM 287 CA ALA A 20 5.125 -4.104 -3.261 1.00 1.00 C ATOM 288 C ALA A 20 5.167 -2.579 -3.260 1.00 1.00 C ATOM 289 O ALA A 20 5.375 -1.951 -4.298 1.00 1.00 O ATOM 290 CB ALA A 20 3.736 -4.601 -3.633 1.00 1.00 C ATOM 0 H ALA A 20 4.757 -5.042 -1.423 1.00 1.00 H new ATOM 0 HA ALA A 20 5.830 -4.470 -4.007 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.459 -4.208 -4.611 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.736 -5.690 -3.667 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.016 -4.262 -2.888 1.00 1.00 H new ATOM 296 N CYS A 21 4.971 -1.991 -2.081 1.00 1.00 N ATOM 297 CA CYS A 21 4.989 -0.544 -1.929 1.00 1.00 C ATOM 298 C CYS A 21 5.788 -0.150 -0.689 1.00 1.00 C ATOM 299 O CYS A 21 5.329 0.646 0.132 1.00 1.00 O ATOM 300 CB CYS A 21 3.559 -0.010 -1.827 1.00 1.00 C ATOM 301 SG CYS A 21 3.435 1.810 -1.818 1.00 1.00 S ATOM 0 H CYS A 21 4.797 -2.501 -1.215 1.00 1.00 H new ATOM 0 HA CYS A 21 5.468 -0.106 -2.805 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.978 -0.398 -2.664 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.103 -0.398 -0.916 1.00 1.00 H new ATOM 306 N LYS A 22 6.982 -0.725 -0.552 1.00 1.00 N ATOM 307 CA LYS A 22 7.846 -0.453 0.591 1.00 1.00 C ATOM 308 C LYS A 22 8.496 0.929 0.515 1.00 1.00 C ATOM 309 O LYS A 22 9.533 1.165 1.137 1.00 1.00 O ATOM 310 CB LYS A 22 8.927 -1.527 0.682 1.00 1.00 C ATOM 311 CG LYS A 22 8.929 -2.267 2.003 1.00 1.00 C ATOM 312 CD LYS A 22 9.843 -1.591 3.012 1.00 1.00 C ATOM 313 CE LYS A 22 10.494 -2.603 3.942 1.00 1.00 C ATOM 314 NZ LYS A 22 9.853 -2.614 5.286 1.00 1.00 N ATOM 0 H LYS A 22 7.373 -1.386 -1.224 1.00 1.00 H new ATOM 0 HA LYS A 22 7.222 -0.469 1.484 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.786 -2.243 -0.127 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.902 -1.064 0.532 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.915 -2.311 2.400 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.254 -3.295 1.846 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.615 -1.030 2.486 1.00 1.00 H new ATOM 0 HD3 LYS A 22 9.271 -0.872 3.598 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.428 -3.597 3.500 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.554 -2.371 4.047 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.325 -3.317 5.890 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.938 -1.672 5.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 8.847 -2.861 5.189 1.00 1.00 H new