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= -1.7! USER MOD Single : A 9 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.008) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0.0138 X(o=0.014,f=-0.38) USER MOD Single : A 13 ASN : amide:sc= -0.641 K(o=-0.64,f=-0.087) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -118:sc= -0.0545 (180deg=-0.831) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -3.219 7.765 -4.826 1.00 1.00 N ATOM 16 CA PRO A 2 -3.075 7.067 -3.555 1.00 1.00 C ATOM 17 C PRO A 2 -2.770 5.588 -3.744 1.00 1.00 C ATOM 18 O PRO A 2 -3.668 4.777 -3.970 1.00 1.00 O ATOM 19 CB PRO A 2 -4.442 7.246 -2.879 1.00 1.00 C ATOM 20 CG PRO A 2 -5.305 7.987 -3.858 1.00 1.00 C ATOM 21 CD PRO A 2 -4.625 7.893 -5.195 1.00 1.00 C ATOM 0 HA PRO A 2 -2.245 7.463 -2.970 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -4.881 6.280 -2.628 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -4.345 7.804 -1.947 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -6.303 7.551 -3.901 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.424 9.028 -3.557 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.974 7.034 -5.768 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.805 8.778 -5.805 1.00 1.00 H new ATOM 29 N CYS A 3 -1.496 5.251 -3.648 1.00 1.00 N ATOM 30 CA CYS A 3 -1.046 3.872 -3.805 1.00 1.00 C ATOM 31 C CYS A 3 -1.777 2.939 -2.847 1.00 1.00 C ATOM 32 O CYS A 3 -2.389 1.954 -3.265 1.00 1.00 O ATOM 33 CB CYS A 3 0.453 3.777 -3.564 1.00 1.00 C ATOM 34 SG CYS A 3 1.168 2.142 -3.936 1.00 1.00 S ATOM 0 H CYS A 3 -0.746 5.917 -3.461 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.271 3.563 -4.826 1.00 1.00 H new ATOM 0 HB2 CYS A 3 0.956 4.528 -4.173 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.658 4.022 -2.522 1.00 1.00 H new ATOM 39 N TYR A 4 -1.705 3.256 -1.559 1.00 1.00 N ATOM 40 CA TYR A 4 -2.355 2.449 -0.533 1.00 1.00 C ATOM 41 C TYR A 4 -3.815 2.183 -0.875 1.00 1.00 C ATOM 42 O TYR A 4 -4.202 1.044 -1.129 1.00 1.00 O ATOM 43 CB TYR A 4 -2.255 3.126 0.822 1.00 1.00 C ATOM 44 CG TYR A 4 -2.537 2.193 1.975 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.976 0.922 2.013 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.365 2.576 3.021 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.233 0.061 3.060 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.626 1.720 4.073 1.00 1.00 C ATOM 49 CZ TYR A 4 -3.058 0.464 4.087 1.00 1.00 C ATOM 50 OH TYR A 4 -3.317 -0.392 5.132 1.00 1.00 O ATOM 0 H TYR A 4 -1.202 4.068 -1.200 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.836 1.491 -0.492 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.256 3.546 0.939 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.957 3.959 0.857 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.328 0.603 1.210 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.812 3.559 3.012 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.790 -0.924 3.074 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.272 2.033 4.880 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.916 0.046 5.773 1.00 1.00 H new ATOM 60 N GLU A 5 -4.623 3.241 -0.883 1.00 1.00 N ATOM 61 CA GLU A 5 -6.046 3.118 -1.197 1.00 1.00 C ATOM 62 C GLU A 5 -6.258 2.272 -2.451 1.00 1.00 C ATOM 63 O GLU A 5 -7.116 1.389 -2.476 1.00 1.00 O ATOM 64 CB GLU A 5 -6.672 4.503 -1.382 1.00 1.00 C ATOM 65 CG GLU A 5 -7.746 4.826 -0.355 1.00 1.00 C ATOM 66 CD GLU A 5 -8.726 5.873 -0.846 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.272 6.897 -1.399 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.946 5.670 -0.678 1.00 1.00 O ATOM 0 H GLU A 5 -4.318 4.192 -0.676 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.535 2.618 -0.361 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.888 5.258 -1.325 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -7.104 4.567 -2.380 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.289 3.915 -0.104 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.273 5.178 0.562 1.00 1.00 H new ATOM 75 N VAL A 6 -5.461 2.536 -3.484 1.00 1.00 N ATOM 76 CA VAL A 6 -5.557 1.785 -4.729 1.00 1.00 C ATOM 77 C VAL A 6 -5.414 0.293 -4.449 1.00 1.00 C ATOM 78 O VAL A 6 -6.141 -0.530 -5.003 1.00 1.00 O ATOM 79 CB VAL A 6 -4.477 2.235 -5.733 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.392 1.279 -6.917 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.753 3.654 -6.208 1.00 1.00 C ATOM 0 H VAL A 6 -4.745 3.262 -3.482 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.535 1.980 -5.169 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.514 2.219 -5.223 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.622 1.623 -7.608 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.140 0.280 -6.561 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.353 1.250 -7.431 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.982 3.957 -6.916 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.728 3.692 -6.695 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.748 4.331 -5.354 1.00 1.00 H new ATOM 91 N CYS A 7 -4.478 -0.040 -3.567 1.00 1.00 N ATOM 92 CA CYS A 7 -4.244 -1.425 -3.184 1.00 1.00 C ATOM 93 C CYS A 7 -5.408 -1.942 -2.348 1.00 1.00 C ATOM 94 O CYS A 7 -5.899 -3.051 -2.556 1.00 1.00 O ATOM 95 CB CYS A 7 -2.945 -1.532 -2.387 1.00 1.00 C ATOM 96 SG CYS A 7 -2.020 -3.075 -2.666 1.00 1.00 S ATOM 0 H CYS A 7 -3.868 0.633 -3.103 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.161 -2.031 -4.086 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.305 -0.687 -2.642 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.176 -1.447 -1.325 1.00 1.00 H new ATOM 101 N LEU A 8 -5.844 -1.117 -1.401 1.00 1.00 N ATOM 102 CA LEU A 8 -6.946 -1.454 -0.520 1.00 1.00 C ATOM 103 C LEU A 8 -8.185 -1.846 -1.317 1.00 1.00 C ATOM 104 O LEU A 8 -8.957 -2.711 -0.902 1.00 1.00 O ATOM 105 CB LEU A 8 -7.253 -0.254 0.369 1.00 1.00 C ATOM 106 CG LEU A 8 -6.119 0.166 1.302 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.557 1.318 2.193 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.654 -1.014 2.142 1.00 1.00 C ATOM 0 H LEU A 8 -5.440 -0.197 -1.226 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.661 -2.309 0.093 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.513 0.593 -0.266 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.133 -0.482 0.971 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.281 0.505 0.693 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.735 1.602 2.850 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.838 2.170 1.574 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.412 1.008 2.794 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.846 -0.696 2.801 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.486 -1.384 2.741 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.297 -1.809 1.487 1.00 1.00 H new ATOM 120 N GLN A 9 -8.369 -1.198 -2.461 1.00 1.00 N ATOM 121 CA GLN A 9 -9.517 -1.468 -3.325 1.00 1.00 C ATOM 122 C GLN A 9 -9.722 -2.968 -3.532 1.00 1.00 C ATOM 123 O GLN A 9 -10.843 -3.468 -3.431 1.00 1.00 O ATOM 124 CB GLN A 9 -9.337 -0.779 -4.679 1.00 1.00 C ATOM 125 CG GLN A 9 -9.646 0.709 -4.652 1.00 1.00 C ATOM 126 CD GLN A 9 -9.869 1.282 -6.039 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.227 2.256 -6.431 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.783 0.677 -6.790 1.00 1.00 N ATOM 0 H GLN A 9 -7.737 -0.479 -2.815 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.402 -1.069 -2.830 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.310 -0.922 -5.016 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.983 -1.262 -5.412 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.534 0.881 -4.044 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.823 1.239 -4.172 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.292 -0.128 -6.425 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.976 1.017 -7.732 1.00 1.00 H new ATOM 137 N GLN A 10 -8.637 -3.680 -3.826 1.00 1.00 N ATOM 138 CA GLN A 10 -8.710 -5.120 -4.052 1.00 1.00 C ATOM 139 C GLN A 10 -7.388 -5.801 -3.708 1.00 1.00 C ATOM 140 O GLN A 10 -6.853 -6.578 -4.500 1.00 1.00 O ATOM 141 CB GLN A 10 -9.080 -5.408 -5.509 1.00 1.00 C ATOM 142 CG GLN A 10 -10.350 -4.709 -5.965 1.00 1.00 C ATOM 143 CD GLN A 10 -10.903 -5.286 -7.254 1.00 1.00 C ATOM 144 OE1 GLN A 10 -10.573 -4.824 -8.346 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.750 -6.301 -7.133 1.00 1.00 N ATOM 0 H GLN A 10 -7.701 -3.285 -3.913 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.482 -5.524 -3.397 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.255 -5.100 -6.152 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.201 -6.484 -5.638 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.105 -4.788 -5.183 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.146 -3.647 -6.105 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.996 -6.652 -6.208 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.155 -6.729 -7.965 1.00 1.00 H new ATOM 154 N HIS A 11 -6.866 -5.511 -2.521 1.00 1.00 N ATOM 155 CA HIS A 11 -5.609 -6.104 -2.077 1.00 1.00 C ATOM 156 C HIS A 11 -5.502 -6.084 -0.555 1.00 1.00 C ATOM 157 O HIS A 11 -6.331 -5.481 0.128 1.00 1.00 O ATOM 158 CB HIS A 11 -4.421 -5.367 -2.699 1.00 1.00 C ATOM 159 CG HIS A 11 -3.401 -6.281 -3.303 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.366 -6.838 -2.579 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.259 -6.738 -4.570 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.633 -7.597 -3.375 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.154 -7.553 -4.588 1.00 1.00 N ATOM 0 H HIS A 11 -7.292 -4.871 -1.851 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.592 -7.143 -2.407 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.788 -4.686 -3.467 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.942 -4.756 -1.934 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.896 -6.505 -5.410 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.757 -8.158 -3.083 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.794 -8.045 -5.406 1.00 1.00 H new ATOM 172 N GLY A 12 -4.479 -6.750 -0.031 1.00 1.00 N ATOM 173 CA GLY A 12 -4.282 -6.801 1.406 1.00 1.00 C ATOM 174 C GLY A 12 -3.897 -5.456 1.991 1.00 1.00 C ATOM 175 O GLY A 12 -3.798 -4.463 1.270 1.00 1.00 O ATOM 0 H GLY A 12 -3.782 -7.256 -0.577 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.198 -7.151 1.882 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.504 -7.529 1.637 1.00 1.00 H new ATOM 179 N ASN A 13 -3.681 -5.424 3.303 1.00 1.00 N ATOM 180 CA ASN A 13 -3.306 -4.196 3.989 1.00 1.00 C ATOM 181 C ASN A 13 -1.890 -3.772 3.615 1.00 1.00 C ATOM 182 O ASN A 13 -1.335 -4.225 2.613 1.00 1.00 O ATOM 183 CB ASN A 13 -3.399 -4.385 5.506 1.00 1.00 C ATOM 184 CG ASN A 13 -4.585 -5.234 5.924 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.690 -4.727 6.113 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.359 -6.535 6.071 1.00 1.00 N ATOM 0 H ASN A 13 -3.760 -6.238 3.912 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.999 -3.414 3.678 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.481 -4.850 5.866 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.471 -3.408 5.985 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.118 -7.156 6.351 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.426 -6.913 5.904 1.00 1.00 H new ATOM 193 N VAL A 14 -1.309 -2.904 4.437 1.00 1.00 N ATOM 194 CA VAL A 14 0.044 -2.413 4.218 1.00 1.00 C ATOM 195 C VAL A 14 1.007 -3.564 3.911 1.00 1.00 C ATOM 196 O VAL A 14 1.236 -3.886 2.747 1.00 1.00 O ATOM 197 CB VAL A 14 0.532 -1.624 5.453 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.023 -1.324 5.368 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.262 -0.337 5.609 1.00 1.00 C ATOM 0 H VAL A 14 -1.761 -2.524 5.269 1.00 1.00 H new ATOM 0 HA VAL A 14 0.026 -1.748 3.355 1.00 1.00 H new ATOM 0 HB VAL A 14 0.368 -2.246 6.333 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.333 -0.768 6.253 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.580 -2.259 5.314 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.224 -0.730 4.477 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.095 0.207 6.484 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.132 0.281 4.720 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.318 -0.574 5.735 1.00 1.00 H new ATOM 209 N LYS A 15 1.558 -4.174 4.967 1.00 1.00 N ATOM 210 CA LYS A 15 2.502 -5.296 4.853 1.00 1.00 C ATOM 211 C LYS A 15 2.908 -5.598 3.407 1.00 1.00 C ATOM 212 O LYS A 15 3.973 -5.179 2.951 1.00 1.00 O ATOM 213 CB LYS A 15 1.907 -6.546 5.498 1.00 1.00 C ATOM 214 CG LYS A 15 1.626 -6.391 6.985 1.00 1.00 C ATOM 215 CD LYS A 15 0.458 -7.260 7.424 1.00 1.00 C ATOM 216 CE LYS A 15 -0.877 -6.593 7.131 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.657 -6.341 8.374 1.00 1.00 N ATOM 0 H LYS A 15 1.362 -3.903 5.930 1.00 1.00 H new ATOM 0 HA LYS A 15 3.409 -4.997 5.378 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.979 -6.802 4.986 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.592 -7.381 5.352 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.516 -6.660 7.555 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.408 -5.347 7.208 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.506 -8.221 6.911 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.537 -7.464 8.492 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.705 -5.650 6.613 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.459 -7.224 6.459 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.560 -5.886 8.131 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.843 -7.244 8.856 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.113 -5.718 9.005 1.00 1.00 H new ATOM 231 N GLU A 16 2.057 -6.332 2.694 1.00 1.00 N ATOM 232 CA GLU A 16 2.333 -6.694 1.308 1.00 1.00 C ATOM 233 C GLU A 16 2.352 -5.466 0.404 1.00 1.00 C ATOM 234 O GLU A 16 3.374 -5.146 -0.203 1.00 1.00 O ATOM 235 CB GLU A 16 1.288 -7.692 0.806 1.00 1.00 C ATOM 236 CG GLU A 16 1.668 -9.144 1.046 1.00 1.00 C ATOM 237 CD GLU A 16 0.754 -9.830 2.043 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.353 -10.249 1.643 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.146 -9.950 3.223 1.00 1.00 O ATOM 0 H GLU A 16 1.171 -6.687 3.054 1.00 1.00 H new ATOM 0 HA GLU A 16 3.320 -7.154 1.275 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.337 -7.488 1.298 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.134 -7.537 -0.262 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.638 -9.684 0.100 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.695 -9.192 1.408 1.00 1.00 H new ATOM 246 N CYS A 17 1.213 -4.785 0.314 1.00 1.00 N ATOM 247 CA CYS A 17 1.093 -3.593 -0.524 1.00 1.00 C ATOM 248 C CYS A 17 2.268 -2.641 -0.313 1.00 1.00 C ATOM 249 O CYS A 17 2.701 -1.961 -1.243 1.00 1.00 O ATOM 250 CB CYS A 17 -0.224 -2.874 -0.231 1.00 1.00 C ATOM 251 SG CYS A 17 -1.701 -3.782 -0.790 1.00 1.00 S ATOM 0 H CYS A 17 0.359 -5.037 0.811 1.00 1.00 H new ATOM 0 HA CYS A 17 1.104 -3.914 -1.566 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.301 -2.700 0.842 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.207 -1.896 -0.712 1.00 1.00 H new ATOM 256 N GLU A 18 2.783 -2.602 0.911 1.00 1.00 N ATOM 257 CA GLU A 18 3.911 -1.737 1.235 1.00 1.00 C ATOM 258 C GLU A 18 5.140 -2.136 0.427 1.00 1.00 C ATOM 259 O GLU A 18 5.721 -1.317 -0.285 1.00 1.00 O ATOM 260 CB GLU A 18 4.224 -1.808 2.731 1.00 1.00 C ATOM 261 CG GLU A 18 4.613 -0.467 3.335 1.00 1.00 C ATOM 262 CD GLU A 18 6.111 -0.323 3.519 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.838 -0.334 2.503 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.556 -0.199 4.679 1.00 1.00 O ATOM 0 H GLU A 18 2.438 -3.158 1.693 1.00 1.00 H new ATOM 0 HA GLU A 18 3.641 -0.712 0.979 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.352 -2.196 3.258 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.035 -2.518 2.891 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.251 0.335 2.692 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.119 -0.350 4.300 1.00 1.00 H new ATOM 271 N GLU A 19 5.529 -3.402 0.541 1.00 1.00 N ATOM 272 CA GLU A 19 6.686 -3.912 -0.183 1.00 1.00 C ATOM 273 C GLU A 19 6.451 -3.846 -1.689 1.00 1.00 C ATOM 274 O GLU A 19 7.389 -3.673 -2.467 1.00 1.00 O ATOM 275 CB GLU A 19 6.984 -5.353 0.241 1.00 1.00 C ATOM 276 CG GLU A 19 8.381 -5.543 0.808 1.00 1.00 C ATOM 277 CD GLU A 19 9.379 -5.994 -0.240 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.858 -5.136 -1.011 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.680 -7.205 -0.291 1.00 1.00 O ATOM 0 H GLU A 19 5.060 -4.092 1.127 1.00 1.00 H new ATOM 0 HA GLU A 19 7.545 -3.287 0.060 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.253 -5.662 0.988 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.858 -6.010 -0.620 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.721 -4.606 1.249 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.346 -6.279 1.612 1.00 1.00 H new ATOM 286 N ALA A 20 5.192 -3.982 -2.092 1.00 1.00 N ATOM 287 CA ALA A 20 4.831 -3.936 -3.503 1.00 1.00 C ATOM 288 C ALA A 20 4.881 -2.508 -4.035 1.00 1.00 C ATOM 289 O ALA A 20 5.294 -2.271 -5.171 1.00 1.00 O ATOM 290 CB ALA A 20 3.447 -4.531 -3.712 1.00 1.00 C ATOM 0 H ALA A 20 4.404 -4.125 -1.460 1.00 1.00 H new ATOM 0 HA ALA A 20 5.557 -4.529 -4.059 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.190 -4.490 -4.770 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.442 -5.568 -3.377 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.716 -3.961 -3.139 1.00 1.00 H new ATOM 296 N CYS A 21 4.457 -1.558 -3.207 1.00 1.00 N ATOM 297 CA CYS A 21 4.454 -0.151 -3.595 1.00 1.00 C ATOM 298 C CYS A 21 5.858 0.449 -3.521 1.00 1.00 C ATOM 299 O CYS A 21 6.092 1.553 -4.012 1.00 1.00 O ATOM 300 CB CYS A 21 3.501 0.644 -2.699 1.00 1.00 C ATOM 301 SG CYS A 21 3.099 2.306 -3.330 1.00 1.00 S ATOM 0 H CYS A 21 4.111 -1.736 -2.264 1.00 1.00 H new ATOM 0 HA CYS A 21 4.112 -0.091 -4.628 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.576 0.079 -2.579 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.946 0.741 -1.709 1.00 1.00 H new ATOM 306 N LYS A 22 6.788 -0.281 -2.902 1.00 1.00 N ATOM 307 CA LYS A 22 8.170 0.178 -2.763 1.00 1.00 C ATOM 308 C LYS A 22 8.229 1.638 -2.320 1.00 1.00 C ATOM 309 O LYS A 22 9.145 2.373 -2.691 1.00 1.00 O ATOM 310 CB LYS A 22 8.929 -0.004 -4.078 1.00 1.00 C ATOM 311 CG LYS A 22 8.415 0.873 -5.204 1.00 1.00 C ATOM 312 CD LYS A 22 9.450 1.030 -6.306 1.00 1.00 C ATOM 313 CE LYS A 22 9.610 -0.253 -7.106 1.00 1.00 C ATOM 314 NZ LYS A 22 10.629 -1.158 -6.508 1.00 1.00 N ATOM 0 H LYS A 22 6.607 -1.196 -2.488 1.00 1.00 H new ATOM 0 HA LYS A 22 8.645 -0.429 -1.992 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.984 0.214 -3.912 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.864 -1.048 -4.384 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.505 0.439 -5.618 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.150 1.854 -4.810 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.154 1.841 -6.972 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.409 1.310 -5.869 1.00 1.00 H new ATOM 0 HE2 LYS A 22 8.652 -0.770 -7.158 1.00 1.00 H new ATOM 0 HE3 LYS A 22 9.897 -0.009 -8.129 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 11.407 -1.299 -7.184 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.001 -0.733 -5.635 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 10.192 -2.075 -6.287 1.00 1.00 H new