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 Set 1.1: A 13 ASN : amide:sc= -0.906 K(o=-0.95,f=0.61) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 158:sc= -0.0462 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -2.41! USER MOD Single : A 9 GLN : amide:sc= -0.228 K(o=-0.23,f=-2.9!) USER MOD Single : A 10 GLN : amide:sc=-0.00478 X(o=-0.0048,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.558 X(o=-0.56,f=-0.21) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.469 7.073 -4.448 1.00 1.00 N ATOM 16 CA PRO A 2 -2.982 6.268 -5.562 1.00 1.00 C ATOM 17 C PRO A 2 -2.674 4.783 -5.398 1.00 1.00 C ATOM 18 O PRO A 2 -3.580 3.950 -5.382 1.00 1.00 O ATOM 19 CB PRO A 2 -2.246 6.833 -6.777 1.00 1.00 C ATOM 20 CG PRO A 2 -1.923 8.237 -6.403 1.00 1.00 C ATOM 21 CD PRO A 2 -1.674 8.224 -4.920 1.00 1.00 C ATOM 0 HA PRO A 2 -4.068 6.326 -5.638 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.343 6.263 -6.993 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.869 6.794 -7.671 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -1.045 8.593 -6.943 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -2.745 8.907 -6.655 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.615 8.101 -4.692 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.996 9.154 -4.451 1.00 1.00 H new ATOM 29 N CYS A 3 -1.390 4.458 -5.277 1.00 1.00 N ATOM 30 CA CYS A 3 -0.961 3.071 -5.116 1.00 1.00 C ATOM 31 C CYS A 3 -1.735 2.377 -3.999 1.00 1.00 C ATOM 32 O CYS A 3 -2.473 1.420 -4.240 1.00 1.00 O ATOM 33 CB CYS A 3 0.533 3.011 -4.825 1.00 1.00 C ATOM 34 SG CYS A 3 1.189 1.323 -4.615 1.00 1.00 S ATOM 0 H CYS A 3 -0.628 5.136 -5.287 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.168 2.548 -6.050 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.070 3.498 -5.639 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.738 3.583 -3.920 1.00 1.00 H new ATOM 39 N TYR A 4 -1.558 2.865 -2.775 1.00 1.00 N ATOM 40 CA TYR A 4 -2.235 2.289 -1.619 1.00 1.00 C ATOM 41 C TYR A 4 -3.732 2.144 -1.866 1.00 1.00 C ATOM 42 O TYR A 4 -4.251 1.031 -1.916 1.00 1.00 O ATOM 43 CB TYR A 4 -1.991 3.132 -0.380 1.00 1.00 C ATOM 44 CG TYR A 4 -2.291 2.398 0.905 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.849 1.095 1.097 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.019 3.001 1.922 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.123 0.414 2.266 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.298 2.325 3.095 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.847 1.032 3.260 1.00 1.00 C ATOM 50 OH TYR A 4 -3.124 0.356 4.426 1.00 1.00 O ATOM 0 H TYR A 4 -0.952 3.657 -2.559 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.819 1.294 -1.458 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.951 3.460 -0.370 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.608 4.029 -0.431 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.282 0.607 0.319 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.373 4.013 1.795 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.771 -0.598 2.400 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.866 2.806 3.878 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.642 0.934 5.024 1.00 1.00 H new ATOM 60 N GLU A 5 -4.421 3.273 -2.023 1.00 1.00 N ATOM 61 CA GLU A 5 -5.864 3.268 -2.267 1.00 1.00 C ATOM 62 C GLU A 5 -6.237 2.237 -3.328 1.00 1.00 C ATOM 63 O GLU A 5 -7.135 1.420 -3.122 1.00 1.00 O ATOM 64 CB GLU A 5 -6.336 4.657 -2.699 1.00 1.00 C ATOM 65 CG GLU A 5 -7.757 4.978 -2.266 1.00 1.00 C ATOM 66 CD GLU A 5 -8.557 5.667 -3.355 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.656 5.103 -4.465 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.084 6.770 -3.097 1.00 1.00 O ATOM 0 H GLU A 5 -4.004 4.203 -1.986 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.361 2.997 -1.336 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.661 5.406 -2.285 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.270 4.733 -3.784 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.262 4.056 -1.977 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.728 5.616 -1.383 1.00 1.00 H new ATOM 75 N VAL A 6 -5.533 2.265 -4.459 1.00 1.00 N ATOM 76 CA VAL A 6 -5.789 1.316 -5.534 1.00 1.00 C ATOM 77 C VAL A 6 -5.730 -0.107 -4.989 1.00 1.00 C ATOM 78 O VAL A 6 -6.537 -0.962 -5.353 1.00 1.00 O ATOM 79 CB VAL A 6 -4.769 1.484 -6.679 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.837 0.316 -7.655 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.001 2.801 -7.404 1.00 1.00 C ATOM 0 H VAL A 6 -4.786 2.932 -4.651 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.783 1.512 -5.935 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.770 1.495 -6.243 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.106 0.463 -8.450 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.617 -0.612 -7.128 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.836 0.260 -8.086 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.274 2.906 -8.209 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.008 2.815 -7.820 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.887 3.627 -6.702 1.00 1.00 H new ATOM 91 N CYS A 7 -4.776 -0.338 -4.095 1.00 1.00 N ATOM 92 CA CYS A 7 -4.610 -1.639 -3.467 1.00 1.00 C ATOM 93 C CYS A 7 -5.766 -1.905 -2.509 1.00 1.00 C ATOM 94 O CYS A 7 -6.306 -3.009 -2.453 1.00 1.00 O ATOM 95 CB CYS A 7 -3.285 -1.677 -2.709 1.00 1.00 C ATOM 96 SG CYS A 7 -2.415 -3.274 -2.794 1.00 1.00 S ATOM 0 H CYS A 7 -4.103 0.365 -3.789 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.605 -2.411 -4.236 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.632 -0.900 -3.105 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.472 -1.434 -1.663 1.00 1.00 H new ATOM 101 N LEU A 8 -6.137 -0.873 -1.762 1.00 1.00 N ATOM 102 CA LEU A 8 -7.221 -0.955 -0.804 1.00 1.00 C ATOM 103 C LEU A 8 -8.519 -1.368 -1.485 1.00 1.00 C ATOM 104 O LEU A 8 -9.355 -2.050 -0.892 1.00 1.00 O ATOM 105 CB LEU A 8 -7.390 0.402 -0.129 1.00 1.00 C ATOM 106 CG LEU A 8 -6.177 0.883 0.665 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.474 2.212 1.342 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.762 -0.160 1.691 1.00 1.00 C ATOM 0 H LEU A 8 -5.691 0.043 -1.807 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.980 -1.712 -0.058 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.623 1.144 -0.892 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.248 0.353 0.541 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.349 1.030 -0.028 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.598 2.538 1.903 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.720 2.958 0.587 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.317 2.093 2.023 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.896 0.201 2.247 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.587 -0.340 2.381 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.505 -1.089 1.182 1.00 1.00 H new ATOM 120 N GLN A 9 -8.680 -0.946 -2.735 1.00 1.00 N ATOM 121 CA GLN A 9 -9.877 -1.267 -3.508 1.00 1.00 C ATOM 122 C GLN A 9 -10.245 -2.744 -3.371 1.00 1.00 C ATOM 123 O GLN A 9 -11.382 -3.080 -3.041 1.00 1.00 O ATOM 124 CB GLN A 9 -9.664 -0.916 -4.982 1.00 1.00 C ATOM 125 CG GLN A 9 -10.720 0.022 -5.541 1.00 1.00 C ATOM 126 CD GLN A 9 -11.224 -0.411 -6.904 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.246 -1.600 -7.221 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.632 0.556 -7.718 1.00 1.00 N ATOM 0 H GLN A 9 -7.996 -0.380 -3.236 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.701 -0.673 -3.113 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.683 -0.457 -5.100 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.658 -1.835 -5.569 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.559 0.073 -4.847 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.305 1.027 -5.614 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.596 1.529 -7.413 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.982 0.326 -8.648 1.00 1.00 H new ATOM 137 N GLN A 10 -9.278 -3.620 -3.627 1.00 1.00 N ATOM 138 CA GLN A 10 -9.509 -5.057 -3.531 1.00 1.00 C ATOM 139 C GLN A 10 -8.212 -5.812 -3.244 1.00 1.00 C ATOM 140 O GLN A 10 -7.895 -6.793 -3.917 1.00 1.00 O ATOM 141 CB GLN A 10 -10.139 -5.579 -4.825 1.00 1.00 C ATOM 142 CG GLN A 10 -11.294 -4.729 -5.329 1.00 1.00 C ATOM 143 CD GLN A 10 -11.994 -5.346 -6.524 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.204 -5.568 -6.502 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.233 -5.627 -7.575 1.00 1.00 N ATOM 0 H GLN A 10 -8.330 -3.361 -3.902 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.193 -5.229 -2.700 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.372 -5.629 -5.598 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.493 -6.597 -4.661 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.015 -4.588 -4.524 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.922 -3.741 -5.601 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -10.233 -5.426 -7.549 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -11.648 -6.044 -8.408 1.00 1.00 H new ATOM 154 N HIS A 11 -7.467 -5.357 -2.240 1.00 1.00 N ATOM 155 CA HIS A 11 -6.211 -6.006 -1.874 1.00 1.00 C ATOM 156 C HIS A 11 -5.948 -5.890 -0.375 1.00 1.00 C ATOM 157 O HIS A 11 -6.749 -5.318 0.364 1.00 1.00 O ATOM 158 CB HIS A 11 -5.047 -5.397 -2.659 1.00 1.00 C ATOM 159 CG HIS A 11 -4.126 -6.418 -3.250 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.308 -6.159 -4.330 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.893 -7.707 -2.906 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.613 -7.244 -4.625 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.949 -8.196 -3.776 1.00 1.00 N ATOM 0 H HIS A 11 -7.709 -4.547 -1.669 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.295 -7.063 -2.126 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.446 -4.773 -3.459 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.477 -4.744 -1.999 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.362 -8.249 -2.098 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.893 -7.335 -5.425 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.569 -9.143 -3.767 1.00 1.00 H new ATOM 172 N GLY A 12 -4.820 -6.440 0.065 1.00 1.00 N ATOM 173 CA GLY A 12 -4.470 -6.392 1.473 1.00 1.00 C ATOM 174 C GLY A 12 -4.053 -5.006 1.925 1.00 1.00 C ATOM 175 O GLY A 12 -4.068 -4.058 1.139 1.00 1.00 O ATOM 0 H GLY A 12 -4.142 -6.918 -0.529 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.322 -6.722 2.067 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.657 -7.092 1.665 1.00 1.00 H new ATOM 179 N ASN A 13 -3.685 -4.888 3.197 1.00 1.00 N ATOM 180 CA ASN A 13 -3.267 -3.612 3.760 1.00 1.00 C ATOM 181 C ASN A 13 -1.839 -3.271 3.348 1.00 1.00 C ATOM 182 O ASN A 13 -1.279 -3.876 2.434 1.00 1.00 O ATOM 183 CB ASN A 13 -3.362 -3.645 5.288 1.00 1.00 C ATOM 184 CG ASN A 13 -4.493 -4.523 5.793 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.628 -4.069 5.942 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.188 -5.788 6.060 1.00 1.00 N ATOM 0 H ASN A 13 -3.668 -5.665 3.858 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.936 -2.844 3.372 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.419 -4.006 5.698 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.503 -2.630 5.660 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -4.907 -6.425 6.403 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.234 -6.123 5.922 1.00 1.00 H new ATOM 193 N VAL A 14 -1.258 -2.299 4.042 1.00 1.00 N ATOM 194 CA VAL A 14 0.106 -1.859 3.779 1.00 1.00 C ATOM 195 C VAL A 14 1.054 -3.050 3.599 1.00 1.00 C ATOM 196 O VAL A 14 1.306 -3.481 2.475 1.00 1.00 O ATOM 197 CB VAL A 14 0.603 -0.956 4.929 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.089 -0.651 4.794 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.202 0.333 4.981 1.00 1.00 C ATOM 0 H VAL A 14 -1.718 -1.795 4.800 1.00 1.00 H new ATOM 0 HA VAL A 14 0.101 -1.290 2.849 1.00 1.00 H new ATOM 0 HB VAL A 14 0.457 -1.498 5.864 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.406 -0.013 5.619 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.655 -1.582 4.817 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.271 -0.139 3.849 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.162 0.957 5.797 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.092 0.869 4.038 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.254 0.099 5.145 1.00 1.00 H new ATOM 209 N LYS A 15 1.568 -3.569 4.719 1.00 1.00 N ATOM 210 CA LYS A 15 2.495 -4.711 4.737 1.00 1.00 C ATOM 211 C LYS A 15 2.921 -5.176 3.339 1.00 1.00 C ATOM 212 O LYS A 15 4.009 -4.842 2.870 1.00 1.00 O ATOM 213 CB LYS A 15 1.871 -5.877 5.502 1.00 1.00 C ATOM 214 CG LYS A 15 1.579 -5.560 6.960 1.00 1.00 C ATOM 215 CD LYS A 15 0.395 -6.360 7.478 1.00 1.00 C ATOM 216 CE LYS A 15 -0.925 -5.701 7.109 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.977 -5.951 8.132 1.00 1.00 N ATOM 0 H LYS A 15 1.352 -3.207 5.648 1.00 1.00 H new ATOM 0 HA LYS A 15 3.399 -4.366 5.240 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.944 -6.169 5.009 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.542 -6.734 5.452 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.459 -5.779 7.564 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.375 -4.495 7.068 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.427 -7.369 7.066 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.465 -6.456 8.562 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.776 -4.627 6.997 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.261 -6.078 6.143 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.712 -5.219 8.060 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.403 -6.886 7.971 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.552 -5.923 9.081 1.00 1.00 H new ATOM 231 N GLU A 16 2.065 -5.960 2.689 1.00 1.00 N ATOM 232 CA GLU A 16 2.360 -6.487 1.359 1.00 1.00 C ATOM 233 C GLU A 16 2.555 -5.371 0.334 1.00 1.00 C ATOM 234 O GLU A 16 3.681 -5.076 -0.072 1.00 1.00 O ATOM 235 CB GLU A 16 1.238 -7.423 0.903 1.00 1.00 C ATOM 236 CG GLU A 16 1.566 -8.897 1.081 1.00 1.00 C ATOM 237 CD GLU A 16 0.412 -9.801 0.698 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.437 -10.083 1.570 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.356 -10.228 -0.475 1.00 1.00 O ATOM 0 H GLU A 16 1.160 -6.245 3.062 1.00 1.00 H new ATOM 0 HA GLU A 16 3.295 -7.043 1.427 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.332 -7.191 1.463 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.021 -7.232 -0.148 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.436 -9.148 0.474 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.838 -9.082 2.120 1.00 1.00 H new ATOM 246 N CYS A 17 1.450 -4.765 -0.093 1.00 1.00 N ATOM 247 CA CYS A 17 1.492 -3.693 -1.086 1.00 1.00 C ATOM 248 C CYS A 17 2.590 -2.678 -0.777 1.00 1.00 C ATOM 249 O CYS A 17 3.129 -2.043 -1.683 1.00 1.00 O ATOM 250 CB CYS A 17 0.136 -2.993 -1.171 1.00 1.00 C ATOM 251 SG CYS A 17 -0.458 -2.744 -2.876 1.00 1.00 S ATOM 0 H CYS A 17 0.512 -4.998 0.233 1.00 1.00 H new ATOM 0 HA CYS A 17 1.722 -4.147 -2.050 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.600 -3.580 -0.622 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.206 -2.025 -0.675 1.00 1.00 H new ATOM 256 N GLU A 18 2.921 -2.530 0.500 1.00 1.00 N ATOM 257 CA GLU A 18 3.960 -1.593 0.911 1.00 1.00 C ATOM 258 C GLU A 18 5.293 -1.945 0.261 1.00 1.00 C ATOM 259 O GLU A 18 5.810 -1.192 -0.564 1.00 1.00 O ATOM 260 CB GLU A 18 4.107 -1.592 2.433 1.00 1.00 C ATOM 261 CG GLU A 18 4.644 -0.283 2.990 1.00 1.00 C ATOM 262 CD GLU A 18 5.046 -0.389 4.448 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.828 -1.303 4.784 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.577 0.441 5.254 1.00 1.00 O ATOM 0 H GLU A 18 2.487 -3.044 1.266 1.00 1.00 H new ATOM 0 HA GLU A 18 3.665 -0.596 0.583 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.136 -1.798 2.884 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.774 -2.403 2.726 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.506 0.031 2.402 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.885 0.492 2.882 1.00 1.00 H new ATOM 271 N GLU A 19 5.843 -3.095 0.635 1.00 1.00 N ATOM 272 CA GLU A 19 7.114 -3.547 0.084 1.00 1.00 C ATOM 273 C GLU A 19 7.011 -3.728 -1.427 1.00 1.00 C ATOM 274 O GLU A 19 7.989 -3.547 -2.153 1.00 1.00 O ATOM 275 CB GLU A 19 7.543 -4.860 0.743 1.00 1.00 C ATOM 276 CG GLU A 19 9.007 -4.886 1.151 1.00 1.00 C ATOM 277 CD GLU A 19 9.287 -5.893 2.250 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.885 -5.639 3.405 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.909 -6.935 1.955 1.00 1.00 O ATOM 0 H GLU A 19 5.429 -3.730 1.317 1.00 1.00 H new ATOM 0 HA GLU A 19 7.867 -2.786 0.292 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.926 -5.033 1.624 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.352 -5.682 0.054 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.619 -5.123 0.281 1.00 1.00 H new ATOM 0 HG3 GLU A 19 9.304 -3.893 1.488 1.00 1.00 H new ATOM 286 N ALA A 20 5.819 -4.088 -1.893 1.00 1.00 N ATOM 287 CA ALA A 20 5.587 -4.296 -3.318 1.00 1.00 C ATOM 288 C ALA A 20 5.477 -2.968 -4.063 1.00 1.00 C ATOM 289 O ALA A 20 5.778 -2.890 -5.254 1.00 1.00 O ATOM 290 CB ALA A 20 4.330 -5.126 -3.529 1.00 1.00 C ATOM 0 H ALA A 20 5.000 -4.242 -1.305 1.00 1.00 H new ATOM 0 HA ALA A 20 6.443 -4.836 -3.723 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.167 -5.275 -4.596 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.447 -6.094 -3.042 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.474 -4.605 -3.100 1.00 1.00 H new ATOM 296 N CYS A 21 5.041 -1.927 -3.359 1.00 1.00 N ATOM 297 CA CYS A 21 4.889 -0.607 -3.964 1.00 1.00 C ATOM 298 C CYS A 21 6.148 0.234 -3.774 1.00 1.00 C ATOM 299 O CYS A 21 6.432 1.130 -4.569 1.00 1.00 O ATOM 300 CB CYS A 21 3.681 0.116 -3.366 1.00 1.00 C ATOM 301 SG CYS A 21 3.173 1.606 -4.286 1.00 1.00 S ATOM 0 H CYS A 21 4.787 -1.971 -2.372 1.00 1.00 H new ATOM 0 HA CYS A 21 4.729 -0.745 -5.033 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.840 -0.577 -3.325 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.912 0.398 -2.339 1.00 1.00 H new ATOM 306 N LYS A 22 6.902 -0.057 -2.716 1.00 1.00 N ATOM 307 CA LYS A 22 8.130 0.675 -2.425 1.00 1.00 C ATOM 308 C LYS A 22 7.886 2.184 -2.441 1.00 1.00 C ATOM 309 O LYS A 22 8.571 2.930 -3.141 1.00 1.00 O ATOM 310 CB LYS A 22 9.216 0.299 -3.437 1.00 1.00 C ATOM 311 CG LYS A 22 10.457 -0.299 -2.796 1.00 1.00 C ATOM 312 CD LYS A 22 11.704 0.502 -3.137 1.00 1.00 C ATOM 313 CE LYS A 22 12.806 0.287 -2.110 1.00 1.00 C ATOM 314 NZ LYS A 22 13.971 -0.437 -2.689 1.00 1.00 N ATOM 0 H LYS A 22 6.683 -0.795 -2.047 1.00 1.00 H new ATOM 0 HA LYS A 22 8.465 0.400 -1.425 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.805 -0.415 -4.151 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.500 1.187 -4.001 1.00 1.00 H new ATOM 0 HG2 LYS A 22 10.329 -0.331 -1.714 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.581 -1.328 -3.133 1.00 1.00 H new ATOM 0 HD2 LYS A 22 12.064 0.213 -4.124 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.454 1.562 -3.187 1.00 1.00 H new ATOM 0 HE2 LYS A 22 13.134 1.251 -1.722 1.00 1.00 H new ATOM 0 HE3 LYS A 22 12.410 -0.278 -1.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 14.700 -0.563 -1.958 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 13.664 -1.368 -3.036 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 14.365 0.114 -3.478 1.00 1.00 H new