USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -78:sc= -3.06! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.2 K(o=-0.2,f=-1.5!) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -1.66 F(o=-2.2,f=-1.7) USER MOD Single : A 13 ASN : amide:sc= -0.962 K(o=-0.96,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.375 -4.772 -1.617 1.00 1.00 N ATOM 16 CA PRO A 2 -8.819 -4.183 -0.351 1.00 1.00 C ATOM 17 C PRO A 2 -7.666 -3.569 0.433 1.00 1.00 C ATOM 18 O PRO A 2 -7.808 -2.499 1.025 1.00 1.00 O ATOM 19 CB PRO A 2 -9.415 -5.370 0.405 1.00 1.00 C ATOM 20 CG PRO A 2 -8.713 -6.561 -0.147 1.00 1.00 C ATOM 21 CD PRO A 2 -8.430 -6.247 -1.591 1.00 1.00 C ATOM 0 HA PRO A 2 -9.524 -3.366 -0.504 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.253 -5.277 1.479 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.492 -5.438 0.250 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.789 -6.756 0.398 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.331 -7.454 -0.056 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.490 -6.690 -1.922 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.212 -6.631 -2.246 1.00 1.00 H new ATOM 29 N CYS A 3 -6.522 -4.248 0.430 1.00 1.00 N ATOM 30 CA CYS A 3 -5.343 -3.762 1.139 1.00 1.00 C ATOM 31 C CYS A 3 -5.049 -2.317 0.762 1.00 1.00 C ATOM 32 O CYS A 3 -5.045 -1.424 1.612 1.00 1.00 O ATOM 33 CB CYS A 3 -4.131 -4.633 0.809 1.00 1.00 C ATOM 34 SG CYS A 3 -2.676 -4.318 1.859 1.00 1.00 S ATOM 0 H CYS A 3 -6.387 -5.135 -0.055 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.544 -3.814 2.209 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.414 -5.681 0.905 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.855 -4.472 -0.233 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.705 -5.106 1.503 1.00 1.00 H new ATOM 39 N TYR A 4 -4.819 -2.093 -0.526 1.00 1.00 N ATOM 40 CA TYR A 4 -4.539 -0.758 -1.025 1.00 1.00 C ATOM 41 C TYR A 4 -5.610 0.210 -0.564 1.00 1.00 C ATOM 42 O TYR A 4 -5.319 1.200 0.097 1.00 1.00 O ATOM 43 CB TYR A 4 -4.482 -0.759 -2.544 1.00 1.00 C ATOM 44 CG TYR A 4 -3.863 0.497 -3.102 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.569 0.865 -2.758 1.00 1.00 C ATOM 46 CD2 TYR A 4 -4.575 1.326 -3.957 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.999 2.023 -3.251 1.00 1.00 C ATOM 48 CE2 TYR A 4 -4.016 2.485 -4.454 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.730 2.829 -4.099 1.00 1.00 C ATOM 50 OH TYR A 4 -2.177 3.985 -4.595 1.00 1.00 O ATOM 0 H TYR A 4 -4.821 -2.820 -1.241 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.573 -0.443 -0.631 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.909 -1.623 -2.882 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.491 -0.870 -2.942 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.998 0.234 -2.093 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.583 1.060 -4.238 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.991 2.295 -2.975 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.584 3.120 -5.118 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.210 4.684 -3.909 1.00 1.00 H new ATOM 60 N GLU A 5 -6.852 -0.095 -0.918 1.00 1.00 N ATOM 61 CA GLU A 5 -7.989 0.744 -0.539 1.00 1.00 C ATOM 62 C GLU A 5 -7.920 1.127 0.935 1.00 1.00 C ATOM 63 O GLU A 5 -8.064 2.298 1.292 1.00 1.00 O ATOM 64 CB GLU A 5 -9.305 0.022 -0.831 1.00 1.00 C ATOM 65 CG GLU A 5 -9.841 0.275 -2.232 1.00 1.00 C ATOM 66 CD GLU A 5 -10.921 1.338 -2.258 1.00 1.00 C ATOM 67 OE1 GLU A 5 -12.051 1.046 -1.816 1.00 1.00 O ATOM 68 OE2 GLU A 5 -10.636 2.463 -2.722 1.00 1.00 O ATOM 0 H GLU A 5 -7.101 -0.917 -1.468 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.945 1.657 -1.133 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.160 -1.050 -0.695 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -10.052 0.338 -0.103 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.021 0.580 -2.882 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.241 -0.654 -2.638 1.00 1.00 H new ATOM 75 N VAL A 6 -7.681 0.136 1.786 1.00 1.00 N ATOM 76 CA VAL A 6 -7.575 0.379 3.220 1.00 1.00 C ATOM 77 C VAL A 6 -6.479 1.399 3.491 1.00 1.00 C ATOM 78 O VAL A 6 -6.629 2.288 4.330 1.00 1.00 O ATOM 79 CB VAL A 6 -7.273 -0.918 3.997 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.233 -0.652 5.495 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.302 -1.991 3.669 1.00 1.00 C ATOM 0 H VAL A 6 -7.558 -0.838 1.510 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.536 0.763 3.563 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.292 -1.279 3.690 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.018 -1.581 6.024 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.454 0.079 5.714 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.198 -0.263 5.821 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.072 -2.899 4.227 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.296 -1.638 3.944 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.276 -2.206 2.601 1.00 1.00 H new ATOM 91 N CYS A 7 -5.383 1.270 2.756 1.00 1.00 N ATOM 92 CA CYS A 7 -4.258 2.184 2.888 1.00 1.00 C ATOM 93 C CYS A 7 -4.637 3.566 2.357 1.00 1.00 C ATOM 94 O CYS A 7 -4.304 4.588 2.952 1.00 1.00 O ATOM 95 CB CYS A 7 -3.051 1.639 2.122 1.00 1.00 C ATOM 96 SG CYS A 7 -1.511 1.590 3.091 1.00 1.00 S ATOM 0 H CYS A 7 -5.249 0.537 2.059 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.997 2.274 3.943 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.280 0.632 1.774 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.890 2.253 1.236 1.00 1.00 H new ATOM 101 N LEU A 8 -5.345 3.576 1.233 1.00 1.00 N ATOM 102 CA LEU A 8 -5.788 4.811 0.603 1.00 1.00 C ATOM 103 C LEU A 8 -6.631 5.642 1.564 1.00 1.00 C ATOM 104 O LEU A 8 -6.526 6.868 1.597 1.00 1.00 O ATOM 105 CB LEU A 8 -6.596 4.484 -0.655 1.00 1.00 C ATOM 106 CG LEU A 8 -5.787 4.450 -1.952 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.698 4.181 -3.141 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.031 5.756 -2.142 1.00 1.00 C ATOM 0 H LEU A 8 -5.626 2.731 0.736 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.910 5.396 0.330 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.076 3.515 -0.518 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.391 5.222 -0.760 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.061 3.640 -1.885 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.106 4.160 -4.056 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.195 3.220 -3.009 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.447 4.970 -3.211 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.461 5.715 -3.070 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.739 6.583 -2.188 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.350 5.908 -1.304 1.00 1.00 H new ATOM 120 N GLN A 9 -7.473 4.965 2.338 1.00 1.00 N ATOM 121 CA GLN A 9 -8.342 5.639 3.292 1.00 1.00 C ATOM 122 C GLN A 9 -7.552 6.181 4.481 1.00 1.00 C ATOM 123 O GLN A 9 -7.819 7.283 4.961 1.00 1.00 O ATOM 124 CB GLN A 9 -9.430 4.685 3.782 1.00 1.00 C ATOM 125 CG GLN A 9 -10.234 4.048 2.659 1.00 1.00 C ATOM 126 CD GLN A 9 -11.425 4.889 2.245 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.279 5.891 1.544 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.614 4.486 2.677 1.00 1.00 N ATOM 0 H GLN A 9 -7.571 3.950 2.322 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.805 6.483 2.780 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.969 3.898 4.379 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.108 5.228 4.440 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.586 3.893 1.796 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.581 3.065 2.978 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.690 3.650 3.256 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.452 5.013 2.430 1.00 1.00 H new ATOM 137 N GLN A 10 -6.594 5.400 4.960 1.00 1.00 N ATOM 138 CA GLN A 10 -5.781 5.806 6.105 1.00 1.00 C ATOM 139 C GLN A 10 -4.835 6.940 5.760 1.00 1.00 C ATOM 140 O GLN A 10 -4.363 7.669 6.632 1.00 1.00 O ATOM 141 CB GLN A 10 -4.999 4.614 6.663 1.00 1.00 C ATOM 142 CG GLN A 10 -5.872 3.585 7.358 1.00 1.00 C ATOM 143 CD GLN A 10 -5.140 2.853 8.466 1.00 1.00 C ATOM 144 OE1 GLN A 10 -4.249 3.409 9.109 1.00 1.00 O ATOM 145 NE2 GLN A 10 -5.512 1.600 8.694 1.00 1.00 N ATOM 0 H GLN A 10 -6.359 4.484 4.577 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.466 6.171 6.870 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -4.460 4.130 5.848 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -4.251 4.979 7.367 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.750 4.080 7.773 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.230 2.862 6.625 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.255 1.179 8.137 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -5.055 1.058 9.427 1.00 1.00 H new ATOM 154 N HIS A 11 -4.567 7.073 4.485 1.00 1.00 N ATOM 155 CA HIS A 11 -3.681 8.101 3.980 1.00 1.00 C ATOM 156 C HIS A 11 -3.557 8.021 2.462 1.00 1.00 C ATOM 157 O HIS A 11 -4.064 7.091 1.834 1.00 1.00 O ATOM 158 CB HIS A 11 -2.309 7.967 4.619 1.00 1.00 C ATOM 159 CG HIS A 11 -1.959 6.572 5.031 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.016 5.412 4.342 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.488 6.249 6.286 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.581 4.417 5.183 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -1.269 4.947 6.350 1.00 1.00 N flip ATOM 0 H HIS A 11 -4.958 6.470 3.761 1.00 1.00 H new ATOM 0 HA HIS A 11 -4.106 9.071 4.238 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.557 8.326 3.917 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -2.263 8.615 5.494 1.00 1.00 H new ATOM 0 HD1 HIS A 11 -2.325 5.296 3.377 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.324 6.950 7.091 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.506 3.370 4.930 1.00 1.00 H new ATOM 172 N GLY A 12 -2.878 9.003 1.878 1.00 1.00 N ATOM 173 CA GLY A 12 -2.696 9.027 0.439 1.00 1.00 C ATOM 174 C GLY A 12 -1.341 8.495 0.014 1.00 1.00 C ATOM 175 O GLY A 12 -0.332 9.194 0.111 1.00 1.00 O ATOM 0 H GLY A 12 -2.450 9.783 2.377 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.479 8.434 -0.033 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.810 10.049 0.079 1.00 1.00 H new ATOM 179 N ASN A 13 -1.319 7.253 -0.458 1.00 1.00 N ATOM 180 CA ASN A 13 -0.082 6.621 -0.900 1.00 1.00 C ATOM 181 C ASN A 13 -0.326 5.748 -2.122 1.00 1.00 C ATOM 182 O ASN A 13 -1.466 5.572 -2.553 1.00 1.00 O ATOM 183 CB ASN A 13 0.510 5.771 0.220 1.00 1.00 C ATOM 184 CG ASN A 13 1.276 6.596 1.234 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.496 7.791 1.041 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.690 5.960 2.324 1.00 1.00 N ATOM 0 H ASN A 13 -2.147 6.663 -0.544 1.00 1.00 H new ATOM 0 HA ASN A 13 0.621 7.411 -1.165 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.292 5.233 0.726 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.175 5.022 -0.210 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.212 6.464 3.041 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.486 4.968 2.444 1.00 1.00 H new ATOM 193 N VAL A 14 0.749 5.201 -2.678 1.00 1.00 N ATOM 194 CA VAL A 14 0.642 4.346 -3.847 1.00 1.00 C ATOM 195 C VAL A 14 1.648 3.201 -3.799 1.00 1.00 C ATOM 196 O VAL A 14 1.311 2.090 -3.397 1.00 1.00 O ATOM 197 CB VAL A 14 0.826 5.154 -5.142 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.775 4.250 -6.365 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.224 6.253 -5.234 1.00 1.00 C ATOM 0 H VAL A 14 1.701 5.336 -2.337 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.361 3.919 -3.840 1.00 1.00 H new ATOM 0 HB VAL A 14 1.811 5.619 -5.116 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.908 4.849 -7.266 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.571 3.508 -6.302 1.00 1.00 H new ATOM 0 HG13 VAL A 14 -0.190 3.745 -6.404 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.081 6.817 -6.156 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.219 5.807 -5.232 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -0.125 6.923 -4.380 1.00 1.00 H new ATOM 209 N LYS A 15 2.879 3.472 -4.213 1.00 1.00 N ATOM 210 CA LYS A 15 3.916 2.454 -4.218 1.00 1.00 C ATOM 211 C LYS A 15 4.332 2.096 -2.793 1.00 1.00 C ATOM 212 O LYS A 15 4.612 0.938 -2.493 1.00 1.00 O ATOM 213 CB LYS A 15 5.122 2.935 -5.035 1.00 1.00 C ATOM 214 CG LYS A 15 6.443 2.291 -4.643 1.00 1.00 C ATOM 215 CD LYS A 15 7.090 3.021 -3.476 1.00 1.00 C ATOM 216 CE LYS A 15 8.548 3.351 -3.759 1.00 1.00 C ATOM 217 NZ LYS A 15 9.018 4.524 -2.972 1.00 1.00 N ATOM 0 H LYS A 15 3.181 4.387 -4.549 1.00 1.00 H new ATOM 0 HA LYS A 15 3.517 1.553 -4.685 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.934 2.736 -6.090 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.212 4.016 -4.926 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.276 1.248 -4.374 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.120 2.295 -5.497 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.541 3.941 -3.272 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.023 2.405 -2.579 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.168 2.485 -3.524 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.674 3.554 -4.822 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 10.016 4.714 -3.195 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.444 5.357 -3.214 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.923 4.321 -1.956 1.00 1.00 H new ATOM 231 N GLU A 16 4.370 3.097 -1.924 1.00 1.00 N ATOM 232 CA GLU A 16 4.753 2.884 -0.537 1.00 1.00 C ATOM 233 C GLU A 16 3.719 2.028 0.192 1.00 1.00 C ATOM 234 O GLU A 16 4.065 1.038 0.840 1.00 1.00 O ATOM 235 CB GLU A 16 4.919 4.225 0.180 1.00 1.00 C ATOM 236 CG GLU A 16 6.351 4.731 0.195 1.00 1.00 C ATOM 237 CD GLU A 16 6.737 5.351 1.524 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.250 6.460 1.826 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.527 4.725 2.263 1.00 1.00 O ATOM 0 H GLU A 16 4.140 4.063 -2.156 1.00 1.00 H new ATOM 0 HA GLU A 16 5.705 2.354 -0.528 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.285 4.968 -0.304 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.567 4.125 1.207 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.027 3.905 -0.026 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.480 5.469 -0.597 1.00 1.00 H new ATOM 246 N CYS A 17 2.453 2.418 0.091 1.00 1.00 N ATOM 247 CA CYS A 17 1.381 1.699 0.747 1.00 1.00 C ATOM 248 C CYS A 17 1.132 0.339 0.098 1.00 1.00 C ATOM 249 O CYS A 17 0.899 -0.651 0.792 1.00 1.00 O ATOM 250 CB CYS A 17 0.115 2.543 0.711 1.00 1.00 C ATOM 251 SG CYS A 17 -0.433 3.136 2.345 1.00 1.00 S ATOM 0 H CYS A 17 2.149 3.232 -0.443 1.00 1.00 H new ATOM 0 HA CYS A 17 1.673 1.515 1.781 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.283 3.403 0.062 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.687 1.957 0.262 1.00 1.00 H new ATOM 256 N GLU A 18 1.173 0.286 -1.233 1.00 1.00 N ATOM 257 CA GLU A 18 0.945 -0.957 -1.940 1.00 1.00 C ATOM 258 C GLU A 18 2.083 -1.943 -1.694 1.00 1.00 C ATOM 259 O GLU A 18 1.850 -3.128 -1.455 1.00 1.00 O ATOM 260 CB GLU A 18 0.779 -0.673 -3.427 1.00 1.00 C ATOM 261 CG GLU A 18 2.090 -0.460 -4.135 1.00 1.00 C ATOM 262 CD GLU A 18 1.919 -0.076 -5.592 1.00 1.00 C ATOM 263 OE1 GLU A 18 1.442 1.046 -5.858 1.00 1.00 O ATOM 264 OE2 GLU A 18 2.261 -0.900 -6.466 1.00 1.00 O ATOM 0 H GLU A 18 1.361 1.089 -1.833 1.00 1.00 H new ATOM 0 HA GLU A 18 0.031 -1.416 -1.564 1.00 1.00 H new ATOM 0 HB2 GLU A 18 0.251 -1.505 -3.893 1.00 1.00 H new ATOM 0 HB3 GLU A 18 0.155 0.212 -3.555 1.00 1.00 H new ATOM 0 HG2 GLU A 18 2.651 0.321 -3.622 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.683 -1.372 -4.072 1.00 1.00 H new ATOM 271 N GLU A 19 3.316 -1.446 -1.744 1.00 1.00 N ATOM 272 CA GLU A 19 4.485 -2.288 -1.516 1.00 1.00 C ATOM 273 C GLU A 19 4.573 -2.705 -0.050 1.00 1.00 C ATOM 274 O GLU A 19 5.020 -3.809 0.265 1.00 1.00 O ATOM 275 CB GLU A 19 5.766 -1.562 -1.946 1.00 1.00 C ATOM 276 CG GLU A 19 6.274 -0.544 -0.935 1.00 1.00 C ATOM 277 CD GLU A 19 7.388 -1.095 -0.066 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.541 -1.150 -0.542 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.106 -1.472 1.091 1.00 1.00 O ATOM 0 H GLU A 19 3.530 -0.468 -1.940 1.00 1.00 H new ATOM 0 HA GLU A 19 4.379 -3.188 -2.122 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.547 -2.301 -2.125 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.583 -1.056 -2.894 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.633 0.340 -1.463 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.448 -0.223 -0.301 1.00 1.00 H new ATOM 286 N ALA A 20 4.144 -1.817 0.843 1.00 1.00 N ATOM 287 CA ALA A 20 4.176 -2.097 2.275 1.00 1.00 C ATOM 288 C ALA A 20 3.068 -3.060 2.687 1.00 1.00 C ATOM 289 O ALA A 20 3.013 -3.497 3.836 1.00 1.00 O ATOM 290 CB ALA A 20 4.078 -0.804 3.071 1.00 1.00 C ATOM 0 H ALA A 20 3.771 -0.899 0.601 1.00 1.00 H new ATOM 0 HA ALA A 20 5.129 -2.578 2.495 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.103 -1.030 4.137 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.917 -0.156 2.818 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.143 -0.298 2.829 1.00 1.00 H new