USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 58:sc= 0.173 USER MOD Single : A 33 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 166:sc= -0.0113 (180deg=-0.215) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 11:sc= -0.766! USER MOD Single : A 53 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.15) USER MOD Single : A 55 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 58 LYS NZ :NH3+ -169:sc= 0.0908 (180deg=-0.107) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.667 0.898 -4.376 1.00 3.38 N ATOM 2 CA LYS A 30 -12.920 -0.346 -4.664 1.00 2.96 C ATOM 3 C LYS A 30 -11.987 -0.679 -3.508 1.00 2.48 C ATOM 4 O LYS A 30 -11.174 0.153 -3.106 1.00 2.40 O ATOM 5 CB LYS A 30 -12.091 -0.191 -5.942 1.00 3.09 C ATOM 6 CG LYS A 30 -12.896 0.208 -7.171 1.00 3.28 C ATOM 7 CD LYS A 30 -12.015 0.282 -8.410 1.00 3.55 C ATOM 8 CE LYS A 30 -10.868 1.266 -8.221 1.00 4.06 C ATOM 9 NZ LYS A 30 -9.970 1.314 -9.404 1.00 4.57 N ATOM 0 HA LYS A 30 -13.643 -1.151 -4.797 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -11.318 0.558 -5.770 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -11.582 -1.133 -6.146 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -13.696 -0.514 -7.334 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -13.369 1.175 -7.000 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -11.614 -0.707 -8.633 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -12.616 0.583 -9.268 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -11.272 2.261 -8.033 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.291 0.984 -7.340 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -9.204 1.996 -9.231 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -9.563 0.371 -9.569 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -10.513 1.608 -10.241 1.00 4.57 H new ATOM 23 N PRO A 31 -12.101 -1.888 -2.941 1.00 2.31 N ATOM 24 CA PRO A 31 -11.175 -2.359 -1.917 1.00 1.94 C ATOM 25 C PRO A 31 -9.821 -2.685 -2.532 1.00 1.54 C ATOM 26 O PRO A 31 -9.713 -3.564 -3.388 1.00 1.63 O ATOM 27 CB PRO A 31 -11.837 -3.634 -1.367 1.00 2.13 C ATOM 28 CG PRO A 31 -13.211 -3.663 -1.957 1.00 2.69 C ATOM 29 CD PRO A 31 -13.135 -2.884 -3.237 1.00 2.66 C ATOM 0 HA PRO A 31 -10.993 -1.614 -1.143 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -11.271 -4.522 -1.649 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.879 -3.615 -0.278 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.533 -4.688 -2.144 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.937 -3.220 -1.275 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -12.860 -3.516 -4.081 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -14.088 -2.418 -3.486 1.00 2.66 H new ATOM 37 N CYS A 32 -8.790 -1.980 -2.100 1.00 1.28 N ATOM 38 CA CYS A 32 -7.477 -2.139 -2.695 1.00 1.03 C ATOM 39 C CYS A 32 -6.480 -2.688 -1.689 1.00 0.73 C ATOM 40 O CYS A 32 -6.500 -2.328 -0.508 1.00 0.77 O ATOM 41 CB CYS A 32 -6.984 -0.805 -3.258 1.00 1.23 C ATOM 42 SG CYS A 32 -8.040 -0.129 -4.559 1.00 2.13 S ATOM 0 H CYS A 32 -8.837 -1.296 -1.344 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.562 -2.857 -3.511 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -6.915 -0.081 -2.446 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.977 -0.938 -3.653 1.00 1.23 H new ATOM 0 HG CYS A 32 -9.245 0.032 -4.100 1.00 2.13 H new ATOM 48 N GLN A 33 -5.612 -3.562 -2.170 1.00 0.59 N ATOM 49 CA GLN A 33 -4.607 -4.193 -1.337 1.00 0.41 C ATOM 50 C GLN A 33 -3.218 -3.717 -1.720 1.00 0.31 C ATOM 51 O GLN A 33 -2.945 -3.432 -2.886 1.00 0.38 O ATOM 52 CB GLN A 33 -4.668 -5.717 -1.484 1.00 0.55 C ATOM 53 CG GLN A 33 -5.875 -6.355 -0.816 1.00 0.81 C ATOM 54 CD GLN A 33 -5.984 -7.837 -1.106 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.610 -8.245 -2.084 1.00 2.06 O ATOM 56 NE2 GLN A 33 -5.385 -8.649 -0.253 1.00 2.12 N ATOM 0 H GLN A 33 -5.586 -3.853 -3.147 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.811 -3.918 -0.302 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.677 -5.969 -2.544 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.761 -6.149 -1.061 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.812 -6.203 0.262 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.781 -5.854 -1.156 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -4.877 -8.266 0.544 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -5.431 -9.658 -0.392 1.00 2.12 H new ATOM 65 N CYS A 34 -2.358 -3.603 -0.722 1.00 0.22 N ATOM 66 CA CYS A 34 -0.939 -3.406 -0.937 1.00 0.19 C ATOM 67 C CYS A 34 -0.413 -4.589 -1.736 1.00 0.20 C ATOM 68 O CYS A 34 -0.129 -5.633 -1.160 1.00 0.21 O ATOM 69 CB CYS A 34 -0.235 -3.339 0.420 1.00 0.18 C ATOM 70 SG CYS A 34 1.558 -3.104 0.371 1.00 0.30 S ATOM 0 H CYS A 34 -2.627 -3.645 0.261 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.754 -2.479 -1.480 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.673 -2.523 0.995 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.446 -4.260 0.963 1.00 0.18 H new ATOM 75 N VAL A 35 -0.300 -4.423 -3.052 1.00 0.28 N ATOM 76 CA VAL A 35 0.076 -5.518 -3.955 1.00 0.33 C ATOM 77 C VAL A 35 1.371 -6.209 -3.512 1.00 0.28 C ATOM 78 O VAL A 35 1.649 -7.345 -3.891 1.00 0.37 O ATOM 79 CB VAL A 35 0.220 -5.005 -5.410 1.00 0.48 C ATOM 80 CG1 VAL A 35 1.393 -4.041 -5.540 1.00 1.36 C ATOM 81 CG2 VAL A 35 0.351 -6.162 -6.392 1.00 1.55 C ATOM 0 H VAL A 35 -0.464 -3.534 -3.524 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.726 -6.255 -3.914 1.00 0.33 H new ATOM 0 HB VAL A 35 -0.690 -4.459 -5.659 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.469 -3.698 -6.572 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.235 -3.185 -4.884 1.00 1.36 H new ATOM 0 HG13 VAL A 35 2.315 -4.550 -5.258 1.00 1.36 H new ATOM 0 HG21 VAL A 35 0.450 -5.770 -7.404 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.233 -6.752 -6.143 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.536 -6.792 -6.332 1.00 1.55 H new ATOM 91 N MET A 36 2.142 -5.527 -2.681 1.00 0.24 N ATOM 92 CA MET A 36 3.409 -6.054 -2.214 1.00 0.27 C ATOM 93 C MET A 36 3.238 -7.041 -1.056 1.00 0.24 C ATOM 94 O MET A 36 3.936 -8.050 -1.008 1.00 0.34 O ATOM 95 CB MET A 36 4.333 -4.912 -1.806 1.00 0.34 C ATOM 96 CG MET A 36 4.841 -4.087 -2.977 1.00 0.86 C ATOM 97 SD MET A 36 5.910 -5.037 -4.074 1.00 1.19 S ATOM 98 CE MET A 36 6.423 -3.766 -5.223 1.00 2.01 C ATOM 0 H MET A 36 1.909 -4.603 -2.316 1.00 0.24 H new ATOM 0 HA MET A 36 3.856 -6.605 -3.041 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.803 -4.257 -1.115 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.186 -5.322 -1.265 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.992 -3.704 -3.543 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.388 -3.223 -2.599 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.092 -4.197 -5.968 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.547 -3.349 -5.720 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.944 -2.976 -4.682 1.00 2.01 H new ATOM 108 N CYS A 37 2.329 -6.769 -0.110 1.00 0.16 N ATOM 109 CA CYS A 37 2.180 -7.680 1.031 1.00 0.17 C ATOM 110 C CYS A 37 0.757 -8.246 1.157 1.00 0.18 C ATOM 111 O CYS A 37 0.550 -9.288 1.778 1.00 0.36 O ATOM 112 CB CYS A 37 2.622 -7.006 2.334 1.00 0.21 C ATOM 113 SG CYS A 37 1.535 -5.697 2.928 1.00 0.23 S ATOM 0 H CYS A 37 1.709 -5.959 -0.108 1.00 0.16 H new ATOM 0 HA CYS A 37 2.837 -8.529 0.841 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.704 -7.768 3.109 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.619 -6.590 2.189 1.00 0.21 H new ATOM 118 N GLY A 38 -0.221 -7.570 0.565 1.00 0.14 N ATOM 119 CA GLY A 38 -1.586 -8.067 0.584 1.00 0.22 C ATOM 120 C GLY A 38 -2.468 -7.390 1.619 1.00 0.27 C ATOM 121 O GLY A 38 -3.634 -7.753 1.771 1.00 0.42 O ATOM 0 H GLY A 38 -0.094 -6.686 0.072 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.027 -7.929 -0.403 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.570 -9.139 0.779 1.00 0.22 H new ATOM 125 N LYS A 39 -1.928 -6.411 2.333 1.00 0.25 N ATOM 126 CA LYS A 39 -2.714 -5.684 3.327 1.00 0.33 C ATOM 127 C LYS A 39 -3.587 -4.632 2.656 1.00 0.21 C ATOM 128 O LYS A 39 -3.109 -3.857 1.828 1.00 0.25 O ATOM 129 CB LYS A 39 -1.808 -5.029 4.373 1.00 0.53 C ATOM 130 CG LYS A 39 -1.518 -5.914 5.575 1.00 1.04 C ATOM 131 CD LYS A 39 -0.771 -7.177 5.186 1.00 1.29 C ATOM 132 CE LYS A 39 -0.565 -8.087 6.381 1.00 1.88 C ATOM 133 NZ LYS A 39 -1.853 -8.609 6.912 1.00 2.21 N ATOM 0 H LYS A 39 -0.960 -6.103 2.246 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.358 -6.403 3.834 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.865 -4.753 3.901 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.275 -4.106 4.717 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.930 -5.355 6.303 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.456 -6.183 6.062 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.328 -7.708 4.414 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.196 -6.913 4.757 1.00 1.29 H new ATOM 0 HE2 LYS A 39 0.074 -8.922 6.095 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -0.043 -7.541 7.167 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -1.666 -9.399 7.562 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -2.351 -7.851 7.422 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -2.444 -8.942 6.124 1.00 2.21 H new ATOM 147 N ALA A 40 -4.861 -4.608 3.020 1.00 0.25 N ATOM 148 CA ALA A 40 -5.822 -3.723 2.379 1.00 0.28 C ATOM 149 C ALA A 40 -6.170 -2.546 3.274 1.00 0.26 C ATOM 150 O ALA A 40 -6.020 -2.613 4.494 1.00 0.48 O ATOM 151 CB ALA A 40 -7.088 -4.485 2.017 1.00 0.49 C ATOM 0 H ALA A 40 -5.254 -5.193 3.758 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.361 -3.339 1.469 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.796 -3.808 1.539 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.841 -5.296 1.332 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.535 -4.898 2.921 1.00 0.49 H new ATOM 157 N PHE A 41 -6.638 -1.473 2.654 1.00 0.28 N ATOM 158 CA PHE A 41 -7.090 -0.291 3.374 1.00 0.34 C ATOM 159 C PHE A 41 -8.377 0.236 2.756 1.00 0.42 C ATOM 160 O PHE A 41 -8.763 -0.169 1.656 1.00 0.52 O ATOM 161 CB PHE A 41 -6.021 0.810 3.366 1.00 0.40 C ATOM 162 CG PHE A 41 -4.853 0.531 4.272 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.999 0.586 5.650 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.614 0.213 3.746 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.926 0.335 6.484 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.540 -0.040 4.576 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.695 0.018 5.945 1.00 0.48 C ATOM 0 H PHE A 41 -6.715 -1.397 1.640 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.274 -0.579 4.409 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.655 0.941 2.348 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.482 1.752 3.663 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.962 0.828 6.076 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.485 0.162 2.675 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.050 0.387 7.556 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.577 -0.284 4.152 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.856 -0.184 6.594 1.00 0.48 H new ATOM 177 N THR A 42 -9.040 1.125 3.476 1.00 0.50 N ATOM 178 CA THR A 42 -10.277 1.724 3.008 1.00 0.60 C ATOM 179 C THR A 42 -9.976 2.929 2.124 1.00 0.49 C ATOM 180 O THR A 42 -10.730 3.251 1.205 1.00 0.57 O ATOM 181 CB THR A 42 -11.156 2.165 4.197 1.00 0.79 C ATOM 182 OG1 THR A 42 -11.238 1.104 5.161 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.558 2.538 3.732 1.00 1.72 C ATOM 0 H THR A 42 -8.738 1.450 4.395 1.00 0.50 H new ATOM 0 HA THR A 42 -10.818 0.975 2.429 1.00 0.60 H new ATOM 0 HB THR A 42 -10.697 3.043 4.652 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.796 1.389 5.915 1.00 1.26 H new ATOM 0 HG21 THR A 42 -13.156 2.845 4.590 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.498 3.360 3.019 1.00 1.72 H new ATOM 0 HG23 THR A 42 -13.024 1.676 3.254 1.00 1.72 H new ATOM 191 N GLN A 43 -8.863 3.591 2.411 1.00 0.40 N ATOM 192 CA GLN A 43 -8.434 4.746 1.640 1.00 0.35 C ATOM 193 C GLN A 43 -7.289 4.364 0.708 1.00 0.27 C ATOM 194 O GLN A 43 -6.236 3.888 1.144 1.00 0.22 O ATOM 195 CB GLN A 43 -8.002 5.871 2.581 1.00 0.42 C ATOM 196 CG GLN A 43 -9.102 6.329 3.523 1.00 1.19 C ATOM 197 CD GLN A 43 -8.606 7.325 4.552 1.00 1.72 C ATOM 198 OE1 GLN A 43 -7.675 8.094 4.297 1.00 2.23 O ATOM 199 NE2 GLN A 43 -9.223 7.318 5.721 1.00 2.49 N ATOM 0 H GLN A 43 -8.238 3.344 3.178 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.270 5.096 1.034 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.148 5.534 3.169 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.665 6.721 1.988 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.908 6.780 2.944 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.523 5.463 4.034 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -9.988 6.665 5.890 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.934 7.965 6.454 1.00 2.49 H new ATOM 208 N ALA A 44 -7.512 4.583 -0.579 1.00 0.33 N ATOM 209 CA ALA A 44 -6.559 4.206 -1.614 1.00 0.33 C ATOM 210 C ALA A 44 -5.225 4.904 -1.437 1.00 0.22 C ATOM 211 O ALA A 44 -4.185 4.329 -1.730 1.00 0.21 O ATOM 212 CB ALA A 44 -7.130 4.509 -2.990 1.00 0.50 C ATOM 0 H ALA A 44 -8.358 5.027 -0.936 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.384 3.134 -1.523 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.408 4.223 -3.755 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.052 3.946 -3.133 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.340 5.576 -3.070 1.00 0.50 H new ATOM 218 N SER A 45 -5.243 6.131 -0.944 1.00 0.25 N ATOM 219 CA SER A 45 -4.021 6.911 -0.859 1.00 0.26 C ATOM 220 C SER A 45 -3.151 6.484 0.320 1.00 0.22 C ATOM 221 O SER A 45 -1.922 6.495 0.218 1.00 0.28 O ATOM 222 CB SER A 45 -4.348 8.403 -0.776 1.00 0.43 C ATOM 223 OG SER A 45 -5.257 8.775 -1.797 1.00 1.29 O ATOM 0 H SER A 45 -6.079 6.603 -0.601 1.00 0.25 H new ATOM 0 HA SER A 45 -3.448 6.724 -1.767 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.776 8.633 0.200 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.432 8.987 -0.868 1.00 0.43 H new ATOM 0 HG SER A 45 -5.455 9.732 -1.726 1.00 1.29 H new ATOM 229 N SER A 46 -3.770 6.106 1.433 1.00 0.23 N ATOM 230 CA SER A 46 -3.008 5.554 2.541 1.00 0.29 C ATOM 231 C SER A 46 -2.422 4.217 2.114 1.00 0.24 C ATOM 232 O SER A 46 -1.320 3.843 2.512 1.00 0.33 O ATOM 233 CB SER A 46 -3.886 5.410 3.789 1.00 0.37 C ATOM 234 OG SER A 46 -5.139 4.829 3.472 1.00 1.13 O ATOM 0 H SER A 46 -4.776 6.170 1.589 1.00 0.23 H new ATOM 0 HA SER A 46 -2.195 6.232 2.802 1.00 0.29 H new ATOM 0 HB2 SER A 46 -3.373 4.794 4.528 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.041 6.389 4.242 1.00 0.37 H new ATOM 0 HG SER A 46 -5.118 4.487 2.554 1.00 1.13 H new ATOM 240 N LEU A 47 -3.172 3.525 1.263 1.00 0.16 N ATOM 241 CA LEU A 47 -2.714 2.295 0.643 1.00 0.23 C ATOM 242 C LEU A 47 -1.445 2.575 -0.152 1.00 0.21 C ATOM 243 O LEU A 47 -0.426 1.917 0.038 1.00 0.20 O ATOM 244 CB LEU A 47 -3.807 1.761 -0.288 1.00 0.30 C ATOM 245 CG LEU A 47 -3.692 0.288 -0.735 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.435 0.021 -1.555 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.739 -0.637 0.469 1.00 0.94 C ATOM 0 H LEU A 47 -4.113 3.804 0.986 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.500 1.550 1.410 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.768 1.889 0.210 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.825 2.385 -1.181 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.546 0.086 -1.381 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.405 -1.030 -1.843 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.446 0.642 -2.450 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.554 0.259 -0.959 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.657 -1.672 0.136 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.911 -0.404 1.139 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.683 -0.500 0.997 1.00 0.94 H new ATOM 259 N ILE A 48 -1.531 3.550 -1.053 1.00 0.24 N ATOM 260 CA ILE A 48 -0.395 3.939 -1.884 1.00 0.26 C ATOM 261 C ILE A 48 0.813 4.313 -1.029 1.00 0.24 C ATOM 262 O ILE A 48 1.940 3.929 -1.331 1.00 0.24 O ATOM 263 CB ILE A 48 -0.734 5.129 -2.810 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.039 4.869 -3.570 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.409 5.383 -3.785 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.043 3.587 -4.373 1.00 0.89 C ATOM 0 H ILE A 48 -2.380 4.088 -1.227 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.156 3.071 -2.499 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.870 6.017 -2.193 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.863 4.840 -2.857 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.228 5.706 -4.242 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.156 6.224 -4.431 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.318 5.613 -3.229 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.572 4.494 -4.394 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.002 3.478 -4.880 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.243 3.618 -5.113 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.887 2.739 -3.706 1.00 0.89 H new ATOM 278 N ALA A 49 0.572 5.058 0.043 1.00 0.26 N ATOM 279 CA ALA A 49 1.642 5.433 0.957 1.00 0.29 C ATOM 280 C ALA A 49 2.285 4.183 1.546 1.00 0.23 C ATOM 281 O ALA A 49 3.507 4.031 1.545 1.00 0.24 O ATOM 282 CB ALA A 49 1.105 6.333 2.058 1.00 0.36 C ATOM 0 H ALA A 49 -0.350 5.412 0.299 1.00 0.26 H new ATOM 0 HA ALA A 49 2.402 5.987 0.406 1.00 0.29 H new ATOM 0 HB1 ALA A 49 1.916 6.605 2.733 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.682 7.235 1.616 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.331 5.805 2.615 1.00 0.36 H new ATOM 288 N HIS A 50 1.434 3.285 2.013 1.00 0.20 N ATOM 289 CA HIS A 50 1.857 2.018 2.590 1.00 0.17 C ATOM 290 C HIS A 50 2.599 1.152 1.563 1.00 0.13 C ATOM 291 O HIS A 50 3.633 0.558 1.870 1.00 0.15 O ATOM 292 CB HIS A 50 0.617 1.289 3.127 1.00 0.19 C ATOM 293 CG HIS A 50 0.848 -0.128 3.551 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.918 -0.539 4.859 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.000 -1.240 2.798 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.106 -1.862 4.865 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.165 -2.343 3.629 1.00 0.32 N ATOM 0 H HIS A 50 0.422 3.415 2.003 1.00 0.20 H new ATOM 0 HA HIS A 50 2.556 2.209 3.404 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.226 1.847 3.978 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.154 1.300 2.357 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.840 0.060 5.681 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.994 -1.268 1.718 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.198 -2.462 5.759 1.00 0.37 H new ATOM 305 N VAL A 51 2.069 1.074 0.348 1.00 0.13 N ATOM 306 CA VAL A 51 2.651 0.222 -0.680 1.00 0.14 C ATOM 307 C VAL A 51 3.983 0.793 -1.164 1.00 0.15 C ATOM 308 O VAL A 51 4.880 0.052 -1.574 1.00 0.17 O ATOM 309 CB VAL A 51 1.684 0.010 -1.876 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.658 1.214 -2.805 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.045 -1.254 -2.640 1.00 0.20 C ATOM 0 H VAL A 51 1.240 1.589 0.052 1.00 0.13 H new ATOM 0 HA VAL A 51 2.830 -0.753 -0.228 1.00 0.14 H new ATOM 0 HB VAL A 51 0.680 -0.105 -1.468 1.00 0.18 H new ATOM 0 HG11 VAL A 51 0.969 1.024 -3.628 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.328 2.093 -2.252 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.658 1.389 -3.202 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.355 -1.384 -3.474 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.063 -1.171 -3.020 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.976 -2.114 -1.974 1.00 0.20 H new ATOM 321 N ARG A 52 4.118 2.115 -1.092 1.00 0.16 N ATOM 322 CA ARG A 52 5.341 2.787 -1.511 1.00 0.20 C ATOM 323 C ARG A 52 6.513 2.384 -0.622 1.00 0.18 C ATOM 324 O ARG A 52 7.668 2.426 -1.047 1.00 0.24 O ATOM 325 CB ARG A 52 5.148 4.308 -1.488 1.00 0.29 C ATOM 326 CG ARG A 52 6.392 5.095 -1.872 1.00 0.63 C ATOM 327 CD ARG A 52 6.104 6.583 -1.960 1.00 1.32 C ATOM 328 NE ARG A 52 5.187 6.896 -3.057 1.00 2.19 N ATOM 329 CZ ARG A 52 4.628 8.089 -3.247 1.00 3.12 C ATOM 330 NH1 ARG A 52 4.872 9.088 -2.408 1.00 3.46 N ATOM 331 NH2 ARG A 52 3.828 8.282 -4.286 1.00 4.10 N ATOM 0 H ARG A 52 3.392 2.742 -0.746 1.00 0.16 H new ATOM 0 HA ARG A 52 5.568 2.480 -2.532 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.339 4.572 -2.169 1.00 0.29 H new ATOM 0 HB3 ARG A 52 4.834 4.609 -0.489 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.177 4.918 -1.137 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.768 4.739 -2.831 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.675 6.926 -1.019 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.038 7.126 -2.101 1.00 1.32 H new ATOM 0 HE ARG A 52 4.962 6.153 -3.718 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.492 8.945 -1.611 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.440 9.999 -2.561 1.00 3.46 H new ATOM 0 HH21 ARG A 52 3.643 7.518 -4.936 1.00 4.10 H new ATOM 0 HH22 ARG A 52 3.397 9.194 -4.436 1.00 4.10 H new ATOM 345 N GLN A 53 6.212 1.967 0.601 1.00 0.18 N ATOM 346 CA GLN A 53 7.232 1.532 1.533 1.00 0.24 C ATOM 347 C GLN A 53 7.978 0.318 0.986 1.00 0.29 C ATOM 348 O GLN A 53 9.204 0.239 1.076 1.00 0.40 O ATOM 349 CB GLN A 53 6.600 1.206 2.876 1.00 0.33 C ATOM 350 CG GLN A 53 5.838 2.370 3.484 1.00 0.81 C ATOM 351 CD GLN A 53 6.657 3.647 3.558 1.00 1.20 C ATOM 352 OE1 GLN A 53 6.642 4.460 2.635 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.381 3.833 4.650 1.00 1.91 N ATOM 0 H GLN A 53 5.261 1.923 0.968 1.00 0.18 H new ATOM 0 HA GLN A 53 7.951 2.340 1.667 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.922 0.362 2.754 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.380 0.891 3.569 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.940 2.555 2.895 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.510 2.097 4.487 1.00 0.81 H new ATOM 0 HE21 GLN A 53 7.368 3.137 5.395 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.952 4.673 4.747 1.00 1.91 H new ATOM 362 N HIS A 54 7.235 -0.616 0.401 1.00 0.29 N ATOM 363 CA HIS A 54 7.839 -1.799 -0.208 1.00 0.40 C ATOM 364 C HIS A 54 8.484 -1.424 -1.538 1.00 0.49 C ATOM 365 O HIS A 54 9.469 -2.034 -1.966 1.00 0.63 O ATOM 366 CB HIS A 54 6.799 -2.891 -0.474 1.00 0.42 C ATOM 367 CG HIS A 54 5.979 -3.333 0.705 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.047 -4.598 1.254 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.974 -2.700 1.359 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.091 -4.692 2.191 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.407 -3.570 2.291 1.00 0.37 N ATOM 0 H HIS A 54 6.218 -0.579 0.335 1.00 0.29 H new ATOM 0 HA HIS A 54 8.583 -2.180 0.491 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.120 -2.535 -1.248 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.314 -3.762 -0.878 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.707 -5.331 0.994 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.661 -1.681 1.186 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.906 -5.574 2.787 1.00 0.41 H new ATOM 379 N THR A 55 7.906 -0.419 -2.190 1.00 0.52 N ATOM 380 CA THR A 55 8.373 0.034 -3.493 1.00 0.70 C ATOM 381 C THR A 55 9.673 0.824 -3.348 1.00 0.93 C ATOM 382 O THR A 55 10.360 1.111 -4.331 1.00 1.29 O ATOM 383 CB THR A 55 7.304 0.905 -4.190 1.00 0.88 C ATOM 384 OG1 THR A 55 6.010 0.312 -4.025 1.00 1.18 O ATOM 385 CG2 THR A 55 7.594 1.044 -5.678 1.00 1.63 C ATOM 0 H THR A 55 7.105 0.101 -1.831 1.00 0.52 H new ATOM 0 HA THR A 55 8.558 -0.846 -4.109 1.00 0.70 H new ATOM 0 HB THR A 55 7.327 1.894 -3.731 1.00 0.88 H new ATOM 0 HG1 THR A 55 5.717 0.419 -3.096 1.00 1.18 H new ATOM 0 HG21 THR A 55 6.825 1.662 -6.142 1.00 1.63 H new ATOM 0 HG22 THR A 55 8.569 1.512 -5.817 1.00 1.63 H new ATOM 0 HG23 THR A 55 7.596 0.058 -6.142 1.00 1.63 H new ATOM 393 N GLY A 56 9.994 1.185 -2.111 1.00 1.02 N ATOM 394 CA GLY A 56 11.268 1.800 -1.818 1.00 1.44 C ATOM 395 C GLY A 56 12.390 0.797 -1.877 1.00 1.76 C ATOM 396 O GLY A 56 12.658 0.205 -2.923 1.00 2.33 O ATOM 0 H GLY A 56 9.386 1.060 -1.301 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.458 2.603 -2.530 1.00 1.44 H new ATOM 0 HA3 GLY A 56 11.235 2.254 -0.827 1.00 1.44 H new ATOM 400 N GLU A 57 13.028 0.579 -0.750 1.00 2.20 N ATOM 401 CA GLU A 57 14.140 -0.339 -0.685 1.00 2.95 C ATOM 402 C GLU A 57 13.694 -1.704 -0.190 1.00 3.88 C ATOM 403 O GLU A 57 12.597 -1.860 0.355 1.00 4.16 O ATOM 404 CB GLU A 57 15.238 0.237 0.196 1.00 3.08 C ATOM 405 CG GLU A 57 16.382 0.848 -0.596 1.00 3.47 C ATOM 406 CD GLU A 57 17.113 -0.163 -1.464 1.00 3.95 C ATOM 407 OE1 GLU A 57 16.500 -0.705 -2.410 1.00 4.20 O ATOM 408 OE2 GLU A 57 18.314 -0.409 -1.213 1.00 4.44 O ATOM 0 H GLU A 57 12.794 1.027 0.136 1.00 2.20 H new ATOM 0 HA GLU A 57 14.540 -0.475 -1.690 1.00 2.95 H new ATOM 0 HB2 GLU A 57 14.810 0.998 0.849 1.00 3.08 H new ATOM 0 HB3 GLU A 57 15.630 -0.551 0.839 1.00 3.08 H new ATOM 0 HG2 GLU A 57 15.993 1.646 -1.228 1.00 3.47 H new ATOM 0 HG3 GLU A 57 17.091 1.305 0.095 1.00 3.47 H new ATOM 415 N LYS A 58 14.552 -2.686 -0.386 1.00 4.76 N ATOM 416 CA LYS A 58 14.231 -4.064 -0.074 1.00 5.91 C ATOM 417 C LYS A 58 14.787 -4.429 1.290 1.00 6.41 C ATOM 418 O LYS A 58 14.003 -4.489 2.258 1.00 6.49 O ATOM 419 CB LYS A 58 14.813 -4.976 -1.152 1.00 6.82 C ATOM 420 CG LYS A 58 14.417 -4.559 -2.560 1.00 7.15 C ATOM 421 CD LYS A 58 15.318 -5.185 -3.611 1.00 8.13 C ATOM 422 CE LYS A 58 16.769 -4.750 -3.443 1.00 8.58 C ATOM 423 NZ LYS A 58 16.931 -3.273 -3.519 1.00 8.74 N ATOM 0 H LYS A 58 15.489 -2.551 -0.765 1.00 4.76 H new ATOM 0 HA LYS A 58 13.149 -4.191 -0.049 1.00 5.91 H new ATOM 0 HB2 LYS A 58 15.900 -4.977 -1.071 1.00 6.82 H new ATOM 0 HB3 LYS A 58 14.479 -5.998 -0.974 1.00 6.82 H new ATOM 0 HG2 LYS A 58 13.384 -4.850 -2.748 1.00 7.15 H new ATOM 0 HG3 LYS A 58 14.462 -3.473 -2.643 1.00 7.15 H new ATOM 0 HD2 LYS A 58 15.254 -6.271 -3.545 1.00 8.13 H new ATOM 0 HD3 LYS A 58 14.967 -4.905 -4.604 1.00 8.13 H new ATOM 0 HE2 LYS A 58 17.143 -5.105 -2.483 1.00 8.58 H new ATOM 0 HE3 LYS A 58 17.378 -5.220 -4.215 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 17.942 -3.038 -3.587 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 16.434 -2.912 -4.358 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 16.530 -2.835 -2.665 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.401 -3.603 2.464 1.00 0.30 ZN