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= -2.81! USER MOD Single : A 9 GLN : amide:sc=-0.00274 X(o=-0.0027,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 X(o=0,f=-0.056) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0737) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.341 8.417 -2.410 1.00 1.00 N ATOM 16 CA PRO A 2 -2.280 7.421 -1.348 1.00 1.00 C ATOM 17 C PRO A 2 -2.179 6.004 -1.891 1.00 1.00 C ATOM 18 O PRO A 2 -3.185 5.360 -2.193 1.00 1.00 O ATOM 19 CB PRO A 2 -3.598 7.618 -0.624 1.00 1.00 C ATOM 20 CG PRO A 2 -4.550 8.074 -1.681 1.00 1.00 C ATOM 21 CD PRO A 2 -3.731 8.767 -2.745 1.00 1.00 C ATOM 0 HA PRO A 2 -1.401 7.544 -0.715 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.937 6.692 -0.160 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.506 8.358 0.171 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.092 7.228 -2.102 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.293 8.753 -1.263 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.000 8.422 -3.743 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.886 9.846 -2.728 1.00 1.00 H new ATOM 29 N CYS A 3 -0.952 5.535 -2.010 1.00 1.00 N ATOM 30 CA CYS A 3 -0.677 4.198 -2.517 1.00 1.00 C ATOM 31 C CYS A 3 -1.379 3.132 -1.688 1.00 1.00 C ATOM 32 O CYS A 3 -2.012 2.226 -2.229 1.00 1.00 O ATOM 33 CB CYS A 3 0.818 3.942 -2.518 1.00 1.00 C ATOM 34 SG CYS A 3 1.333 2.525 -3.541 1.00 1.00 S ATOM 0 H CYS A 3 -0.118 6.066 -1.760 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.060 4.142 -3.536 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.328 4.837 -2.874 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.147 3.774 -1.493 1.00 1.00 H new ATOM 39 N TYR A 4 -1.257 3.244 -0.370 1.00 1.00 N ATOM 40 CA TYR A 4 -1.874 2.285 0.537 1.00 1.00 C ATOM 41 C TYR A 4 -3.352 2.095 0.226 1.00 1.00 C ATOM 42 O TYR A 4 -3.767 1.024 -0.215 1.00 1.00 O ATOM 43 CB TYR A 4 -1.702 2.722 1.981 1.00 1.00 C ATOM 44 CG TYR A 4 -1.988 1.615 2.967 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.174 0.492 3.028 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.076 1.686 3.826 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.434 -0.530 3.918 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.342 0.668 4.722 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.519 -0.437 4.762 1.00 1.00 C ATOM 50 OH TYR A 4 -2.782 -1.454 5.651 1.00 1.00 O ATOM 0 H TYR A 4 -0.737 3.989 0.093 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.369 1.330 0.393 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.683 3.079 2.129 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.366 3.562 2.183 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.323 0.417 2.368 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.724 2.549 3.794 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.791 -1.397 3.953 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.190 0.738 5.387 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.581 -1.233 6.174 1.00 1.00 H new ATOM 60 N GLU A 5 -4.145 3.138 0.453 1.00 1.00 N ATOM 61 CA GLU A 5 -5.581 3.072 0.192 1.00 1.00 C ATOM 62 C GLU A 5 -5.849 2.574 -1.226 1.00 1.00 C ATOM 63 O GLU A 5 -6.717 1.728 -1.440 1.00 1.00 O ATOM 64 CB GLU A 5 -6.236 4.441 0.422 1.00 1.00 C ATOM 65 CG GLU A 5 -6.228 5.352 -0.796 1.00 1.00 C ATOM 66 CD GLU A 5 -6.914 6.678 -0.534 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.576 7.332 0.475 1.00 1.00 O ATOM 68 OE2 GLU A 5 -7.790 7.063 -1.338 1.00 1.00 O ATOM 0 H GLU A 5 -3.821 4.035 0.815 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.024 2.362 0.890 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.267 4.288 0.740 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.721 4.944 1.241 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.198 5.534 -1.103 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.723 4.848 -1.626 1.00 1.00 H new ATOM 75 N VAL A 6 -5.084 3.084 -2.192 1.00 1.00 N ATOM 76 CA VAL A 6 -5.237 2.663 -3.577 1.00 1.00 C ATOM 77 C VAL A 6 -5.101 1.147 -3.669 1.00 1.00 C ATOM 78 O VAL A 6 -5.832 0.484 -4.405 1.00 1.00 O ATOM 79 CB VAL A 6 -4.186 3.340 -4.480 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.179 2.725 -5.874 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.438 4.838 -4.556 1.00 1.00 C ATOM 0 H VAL A 6 -4.358 3.784 -2.038 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.226 2.963 -3.922 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.204 3.174 -4.038 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.428 3.223 -6.488 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.943 1.663 -5.802 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.161 2.848 -6.331 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.688 5.301 -5.197 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.430 5.020 -4.969 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.377 5.268 -3.556 1.00 1.00 H new ATOM 91 N CYS A 7 -4.170 0.611 -2.889 1.00 1.00 N ATOM 92 CA CYS A 7 -3.935 -0.825 -2.838 1.00 1.00 C ATOM 93 C CYS A 7 -5.102 -1.517 -2.147 1.00 1.00 C ATOM 94 O CYS A 7 -5.652 -2.498 -2.646 1.00 1.00 O ATOM 95 CB CYS A 7 -2.643 -1.110 -2.076 1.00 1.00 C ATOM 96 SG CYS A 7 -1.827 -2.671 -2.537 1.00 1.00 S ATOM 0 H CYS A 7 -3.561 1.156 -2.278 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.845 -1.207 -3.855 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.948 -0.287 -2.243 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.862 -1.130 -1.008 1.00 1.00 H new ATOM 101 N LEU A 8 -5.469 -0.982 -0.989 1.00 1.00 N ATOM 102 CA LEU A 8 -6.563 -1.506 -0.194 1.00 1.00 C ATOM 103 C LEU A 8 -7.840 -1.615 -1.018 1.00 1.00 C ATOM 104 O LEU A 8 -8.653 -2.516 -0.809 1.00 1.00 O ATOM 105 CB LEU A 8 -6.792 -0.584 1.000 1.00 1.00 C ATOM 106 CG LEU A 8 -5.611 -0.463 1.961 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.977 0.417 3.148 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.161 -1.838 2.430 1.00 1.00 C ATOM 0 H LEU A 8 -5.012 -0.169 -0.577 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.301 -2.507 0.149 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.042 0.410 0.629 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.658 -0.944 1.556 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.782 0.005 1.431 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.124 0.492 3.822 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.248 1.412 2.794 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.822 -0.022 3.679 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.319 -1.732 3.114 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.984 -2.335 2.943 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.857 -2.434 1.570 1.00 1.00 H new ATOM 120 N GLN A 9 -8.010 -0.686 -1.952 1.00 1.00 N ATOM 121 CA GLN A 9 -9.189 -0.662 -2.813 1.00 1.00 C ATOM 122 C GLN A 9 -9.517 -2.056 -3.347 1.00 1.00 C ATOM 123 O GLN A 9 -10.649 -2.525 -3.224 1.00 1.00 O ATOM 124 CB GLN A 9 -8.972 0.308 -3.976 1.00 1.00 C ATOM 125 CG GLN A 9 -9.967 1.457 -4.002 1.00 1.00 C ATOM 126 CD GLN A 9 -9.947 2.214 -5.315 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.525 3.369 -5.372 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.405 1.565 -6.379 1.00 1.00 N ATOM 0 H GLN A 9 -7.343 0.064 -2.134 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.035 -0.323 -2.215 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.962 0.714 -3.916 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.040 -0.242 -4.915 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.970 1.069 -3.826 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.744 2.145 -3.186 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.745 0.608 -6.285 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.417 2.023 -7.290 1.00 1.00 H new ATOM 137 N GLN A 10 -8.524 -2.713 -3.939 1.00 1.00 N ATOM 138 CA GLN A 10 -8.718 -4.050 -4.489 1.00 1.00 C ATOM 139 C GLN A 10 -7.412 -4.843 -4.491 1.00 1.00 C ATOM 140 O GLN A 10 -7.033 -5.427 -5.506 1.00 1.00 O ATOM 141 CB GLN A 10 -9.275 -3.961 -5.911 1.00 1.00 C ATOM 142 CG GLN A 10 -10.527 -3.107 -6.023 1.00 1.00 C ATOM 143 CD GLN A 10 -11.255 -3.310 -7.337 1.00 1.00 C ATOM 144 OE1 GLN A 10 -10.717 -3.030 -8.408 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.488 -3.797 -7.261 1.00 1.00 N ATOM 0 H GLN A 10 -7.580 -2.343 -4.050 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.433 -4.573 -3.854 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.507 -3.553 -6.568 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.498 -4.966 -6.268 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.199 -3.345 -5.199 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.256 -2.056 -5.920 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.895 -4.015 -6.352 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.028 -3.953 -8.112 1.00 1.00 H new ATOM 154 N HIS A 11 -6.729 -4.864 -3.350 1.00 1.00 N ATOM 155 CA HIS A 11 -5.470 -5.592 -3.234 1.00 1.00 C ATOM 156 C HIS A 11 -5.178 -5.957 -1.780 1.00 1.00 C ATOM 157 O HIS A 11 -6.063 -5.900 -0.926 1.00 1.00 O ATOM 158 CB HIS A 11 -4.321 -4.762 -3.812 1.00 1.00 C ATOM 159 CG HIS A 11 -3.616 -5.431 -4.950 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.020 -6.671 -4.842 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.414 -5.029 -6.228 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.482 -7.001 -6.003 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.708 -6.023 -6.860 1.00 1.00 N ATOM 0 H HIS A 11 -7.024 -4.388 -2.497 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.561 -6.516 -3.804 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.711 -3.802 -4.150 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.601 -4.553 -3.021 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.746 -4.100 -6.668 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.948 -7.916 -6.215 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.407 -6.008 -7.834 1.00 1.00 H new ATOM 172 N GLY A 12 -3.931 -6.335 -1.507 1.00 1.00 N ATOM 173 CA GLY A 12 -3.542 -6.707 -0.158 1.00 1.00 C ATOM 174 C GLY A 12 -3.887 -5.643 0.866 1.00 1.00 C ATOM 175 O GLY A 12 -4.504 -4.630 0.535 1.00 1.00 O ATOM 0 H GLY A 12 -3.183 -6.390 -2.198 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.036 -7.640 0.114 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.469 -6.895 -0.133 1.00 1.00 H new ATOM 179 N ASN A 13 -3.490 -5.874 2.113 1.00 1.00 N ATOM 180 CA ASN A 13 -3.764 -4.931 3.189 1.00 1.00 C ATOM 181 C ASN A 13 -2.495 -4.214 3.630 1.00 1.00 C ATOM 182 O ASN A 13 -2.280 -3.048 3.301 1.00 1.00 O ATOM 183 CB ASN A 13 -4.378 -5.659 4.384 1.00 1.00 C ATOM 184 CG ASN A 13 -5.892 -5.696 4.325 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.570 -4.856 4.917 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.431 -6.675 3.607 1.00 1.00 N ATOM 0 H ASN A 13 -2.977 -6.707 2.403 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.468 -4.189 2.811 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.994 -6.678 4.421 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.065 -5.167 5.305 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.445 -6.752 3.530 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -5.831 -7.350 3.133 1.00 1.00 H new ATOM 193 N VAL A 14 -1.666 -4.919 4.391 1.00 1.00 N ATOM 194 CA VAL A 14 -0.425 -4.355 4.898 1.00 1.00 C ATOM 195 C VAL A 14 0.789 -5.108 4.363 1.00 1.00 C ATOM 196 O VAL A 14 1.526 -4.596 3.526 1.00 1.00 O ATOM 197 CB VAL A 14 -0.411 -4.380 6.440 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.967 -4.031 6.986 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.463 -3.432 6.995 1.00 1.00 C ATOM 0 H VAL A 14 -1.834 -5.886 4.670 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.369 -3.323 4.552 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.649 -5.394 6.762 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.944 -4.057 8.075 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.697 -4.754 6.621 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.248 -3.032 6.653 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.441 -3.461 8.084 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.255 -2.418 6.655 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.449 -3.737 6.644 1.00 1.00 H new ATOM 209 N LYS A 15 0.992 -6.320 4.866 1.00 1.00 N ATOM 210 CA LYS A 15 2.123 -7.158 4.461 1.00 1.00 C ATOM 211 C LYS A 15 2.403 -7.071 2.959 1.00 1.00 C ATOM 212 O LYS A 15 3.437 -6.552 2.540 1.00 1.00 O ATOM 213 CB LYS A 15 1.865 -8.611 4.851 1.00 1.00 C ATOM 214 CG LYS A 15 1.614 -8.808 6.337 1.00 1.00 C ATOM 215 CD LYS A 15 0.546 -9.860 6.589 1.00 1.00 C ATOM 216 CE LYS A 15 -0.802 -9.431 6.032 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.264 -10.332 4.941 1.00 1.00 N ATOM 0 H LYS A 15 0.384 -6.751 5.562 1.00 1.00 H new ATOM 0 HA LYS A 15 3.003 -6.783 4.983 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.004 -8.980 4.294 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.721 -9.216 4.553 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.541 -9.105 6.827 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.307 -7.862 6.783 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.847 -10.802 6.131 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.457 -10.040 7.660 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.540 -9.424 6.834 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.731 -8.411 5.655 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -1.994 -9.850 4.379 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -0.460 -10.576 4.328 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.661 -11.201 5.353 1.00 1.00 H new ATOM 231 N GLU A 16 1.485 -7.596 2.158 1.00 1.00 N ATOM 232 CA GLU A 16 1.639 -7.593 0.706 1.00 1.00 C ATOM 233 C GLU A 16 1.826 -6.179 0.158 1.00 1.00 C ATOM 234 O GLU A 16 2.901 -5.825 -0.330 1.00 1.00 O ATOM 235 CB GLU A 16 0.423 -8.247 0.047 1.00 1.00 C ATOM 236 CG GLU A 16 0.777 -9.152 -1.121 1.00 1.00 C ATOM 237 CD GLU A 16 -0.040 -10.429 -1.138 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.391 -11.418 -0.510 1.00 1.00 O ATOM 239 OE2 GLU A 16 -1.112 -10.439 -1.779 1.00 1.00 O ATOM 0 H GLU A 16 0.623 -8.031 2.489 1.00 1.00 H new ATOM 0 HA GLU A 16 2.536 -8.165 0.470 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.117 -8.828 0.795 1.00 1.00 H new ATOM 0 HB3 GLU A 16 -0.254 -7.467 -0.301 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.620 -8.612 -2.055 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.836 -9.404 -1.073 1.00 1.00 H new ATOM 246 N CYS A 17 0.765 -5.382 0.226 1.00 1.00 N ATOM 247 CA CYS A 17 0.795 -4.011 -0.278 1.00 1.00 C ATOM 248 C CYS A 17 2.012 -3.241 0.229 1.00 1.00 C ATOM 249 O CYS A 17 2.470 -2.299 -0.418 1.00 1.00 O ATOM 250 CB CYS A 17 -0.488 -3.278 0.114 1.00 1.00 C ATOM 251 SG CYS A 17 -1.950 -3.787 -0.846 1.00 1.00 S ATOM 0 H CYS A 17 -0.130 -5.662 0.627 1.00 1.00 H new ATOM 0 HA CYS A 17 0.868 -4.064 -1.364 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.683 -3.448 1.173 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.336 -2.206 -0.014 1.00 1.00 H new ATOM 256 N GLU A 18 2.535 -3.639 1.384 1.00 1.00 N ATOM 257 CA GLU A 18 3.699 -2.971 1.956 1.00 1.00 C ATOM 258 C GLU A 18 4.912 -3.137 1.050 1.00 1.00 C ATOM 259 O GLU A 18 5.479 -2.156 0.576 1.00 1.00 O ATOM 260 CB GLU A 18 4.006 -3.515 3.355 1.00 1.00 C ATOM 261 CG GLU A 18 5.277 -2.948 3.967 1.00 1.00 C ATOM 262 CD GLU A 18 5.296 -3.060 5.479 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.465 -2.396 6.134 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.140 -3.813 6.008 1.00 1.00 O ATOM 0 H GLU A 18 2.175 -4.415 1.939 1.00 1.00 H new ATOM 0 HA GLU A 18 3.470 -1.909 2.041 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.166 -3.293 4.014 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.092 -4.600 3.302 1.00 1.00 H new ATOM 0 HG2 GLU A 18 6.139 -3.473 3.557 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.377 -1.901 3.683 1.00 1.00 H new ATOM 271 N GLU A 19 5.302 -4.382 0.805 1.00 1.00 N ATOM 272 CA GLU A 19 6.446 -4.659 -0.054 1.00 1.00 C ATOM 273 C GLU A 19 6.156 -4.220 -1.482 1.00 1.00 C ATOM 274 O GLU A 19 7.066 -3.851 -2.224 1.00 1.00 O ATOM 275 CB GLU A 19 6.797 -6.147 -0.020 1.00 1.00 C ATOM 276 CG GLU A 19 8.283 -6.425 -0.178 1.00 1.00 C ATOM 277 CD GLU A 19 8.568 -7.855 -0.590 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.554 -8.136 -1.807 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.806 -8.694 0.303 1.00 1.00 O ATOM 0 H GLU A 19 4.846 -5.211 1.186 1.00 1.00 H new ATOM 0 HA GLU A 19 7.300 -4.093 0.320 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.455 -6.571 0.924 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.254 -6.658 -0.815 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.699 -5.747 -0.923 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.790 -6.214 0.763 1.00 1.00 H new ATOM 286 N ALA A 20 4.882 -4.245 -1.857 1.00 1.00 N ATOM 287 CA ALA A 20 4.483 -3.829 -3.192 1.00 1.00 C ATOM 288 C ALA A 20 4.665 -2.324 -3.343 1.00 1.00 C ATOM 289 O ALA A 20 4.986 -1.829 -4.423 1.00 1.00 O ATOM 290 CB ALA A 20 3.039 -4.222 -3.464 1.00 1.00 C ATOM 0 H ALA A 20 4.114 -4.547 -1.258 1.00 1.00 H new ATOM 0 HA ALA A 20 5.116 -4.334 -3.921 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.758 -3.903 -4.468 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.935 -5.304 -3.385 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.387 -3.741 -2.734 1.00 1.00 H new ATOM 296 N CYS A 21 4.461 -1.605 -2.243 1.00 1.00 N ATOM 297 CA CYS A 21 4.605 -0.159 -2.234 1.00 1.00 C ATOM 298 C CYS A 21 5.326 0.302 -0.970 1.00 1.00 C ATOM 299 O CYS A 21 4.828 1.156 -0.236 1.00 1.00 O ATOM 300 CB CYS A 21 3.230 0.496 -2.322 1.00 1.00 C ATOM 301 SG CYS A 21 3.255 2.196 -2.978 1.00 1.00 S ATOM 0 H CYS A 21 4.194 -2.006 -1.344 1.00 1.00 H new ATOM 0 HA CYS A 21 5.201 0.139 -3.097 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.588 -0.117 -2.955 1.00 1.00 H new ATOM 0 HB3 CYS A 21 2.781 0.508 -1.329 1.00 1.00 H new ATOM 306 N LYS A 22 6.499 -0.275 -0.714 1.00 1.00 N ATOM 307 CA LYS A 22 7.282 0.073 0.469 1.00 1.00 C ATOM 308 C LYS A 22 8.113 1.338 0.248 1.00 1.00 C ATOM 309 O LYS A 22 9.166 1.509 0.861 1.00 1.00 O ATOM 310 CB LYS A 22 8.200 -1.087 0.855 1.00 1.00 C ATOM 311 CG LYS A 22 9.011 -1.629 -0.309 1.00 1.00 C ATOM 312 CD LYS A 22 10.420 -2.010 0.119 1.00 1.00 C ATOM 313 CE LYS A 22 10.560 -3.513 0.307 1.00 1.00 C ATOM 314 NZ LYS A 22 11.380 -4.133 -0.770 1.00 1.00 N ATOM 0 H LYS A 22 6.927 -0.984 -1.309 1.00 1.00 H new ATOM 0 HA LYS A 22 6.580 0.269 1.280 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.881 -0.756 1.639 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.598 -1.893 1.275 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.509 -2.501 -0.728 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.060 -0.880 -1.099 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.134 -1.668 -0.631 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.668 -1.501 1.051 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.018 -3.717 1.275 1.00 1.00 H new ATOM 0 HE3 LYS A 22 9.571 -3.971 0.320 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 11.452 -5.157 -0.606 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.930 -3.961 -1.692 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 12.332 -3.714 -0.766 1.00 1.00 H new