USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 340 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 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 87 THR OG1 : rot 52:sc= 0.055 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 100 HIS : no HD1:sc= -0.183 K(o=-0.18,f=-1.7) USER MOD Single : A 103 CYS SG : rot -66:sc= -2.28! USER MOD Single : A 105 LYS NZ :NH3+ -120:sc= 0.824 (180deg=-0.024) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= -0.0014 X(o=-0.0014,f=-0.0014) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 HIS : no HD1:sc= -0.611 K(o=-0.61,f=0.03) USER MOD Single : A 123 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 125 MET CE :methyl -149:sc= 0 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 10.174 -4.431 -6.902 1.00 0.00 N ATOM 2 CA GLY A 86 11.313 -4.509 -7.817 1.00 0.00 C ATOM 3 C GLY A 86 11.130 -3.577 -9.005 1.00 0.00 C ATOM 4 O GLY A 86 11.744 -3.764 -10.059 1.00 0.00 O ATOM 0 HA2 GLY A 86 12.228 -4.249 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 86 11.430 -5.534 -8.170 1.00 0.00 H new ATOM 8 N THR A 87 10.275 -2.555 -8.809 1.00 0.00 N ATOM 9 CA THR A 87 9.861 -1.616 -9.854 1.00 0.00 C ATOM 10 C THR A 87 11.005 -0.630 -10.191 1.00 0.00 C ATOM 11 O THR A 87 11.132 0.428 -9.563 1.00 0.00 O ATOM 12 CB THR A 87 8.558 -0.850 -9.401 1.00 0.00 C ATOM 13 OG1 THR A 87 8.692 -0.421 -8.029 1.00 0.00 O ATOM 14 CG2 THR A 87 7.284 -1.712 -9.535 1.00 0.00 C ATOM 0 H THR A 87 9.849 -2.361 -7.903 1.00 0.00 H new ATOM 0 HA THR A 87 9.633 -2.175 -10.762 1.00 0.00 H new ATOM 0 HB THR A 87 8.450 0.009 -10.064 1.00 0.00 H new ATOM 0 HG1 THR A 87 9.531 0.073 -7.921 1.00 0.00 H new ATOM 0 HG21 THR A 87 6.418 -1.135 -9.210 1.00 0.00 H new ATOM 0 HG22 THR A 87 7.153 -2.008 -10.576 1.00 0.00 H new ATOM 0 HG23 THR A 87 7.380 -2.603 -8.914 1.00 0.00 H new ATOM 22 N GLN A 88 11.854 -1.017 -11.172 1.00 0.00 N ATOM 23 CA GLN A 88 12.970 -0.184 -11.650 1.00 0.00 C ATOM 24 C GLN A 88 12.407 1.090 -12.305 1.00 0.00 C ATOM 25 O GLN A 88 11.885 1.048 -13.427 1.00 0.00 O ATOM 26 CB GLN A 88 13.874 -0.972 -12.640 1.00 0.00 C ATOM 27 CG GLN A 88 15.095 -0.182 -13.168 1.00 0.00 C ATOM 28 CD GLN A 88 16.021 -1.011 -14.067 1.00 0.00 C ATOM 29 OE1 GLN A 88 16.158 -2.222 -13.896 1.00 0.00 O ATOM 30 NE2 GLN A 88 16.658 -0.372 -15.038 1.00 0.00 N ATOM 0 H GLN A 88 11.780 -1.915 -11.650 1.00 0.00 H new ATOM 0 HA GLN A 88 13.594 0.098 -10.802 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.229 -1.876 -12.146 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.269 -1.290 -13.489 1.00 0.00 H new ATOM 0 HG2 GLN A 88 14.742 0.686 -13.726 1.00 0.00 H new ATOM 0 HG3 GLN A 88 15.667 0.195 -12.320 1.00 0.00 H new ATOM 0 HE21 GLN A 88 16.527 0.632 -15.159 1.00 0.00 H new ATOM 0 HE22 GLN A 88 17.279 -0.885 -15.664 1.00 0.00 H new ATOM 39 N GLY A 89 12.466 2.199 -11.550 1.00 0.00 N ATOM 40 CA GLY A 89 11.867 3.472 -11.936 1.00 0.00 C ATOM 41 C GLY A 89 10.914 3.938 -10.843 1.00 0.00 C ATOM 42 O GLY A 89 9.842 3.352 -10.667 1.00 0.00 O ATOM 0 H GLY A 89 12.938 2.230 -10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 89 12.645 4.218 -12.097 1.00 0.00 H new ATOM 0 HA3 GLY A 89 11.331 3.363 -12.878 1.00 0.00 H new ATOM 46 N GLU A 90 11.335 4.937 -10.056 1.00 0.00 N ATOM 47 CA GLU A 90 10.526 5.512 -8.971 1.00 0.00 C ATOM 48 C GLU A 90 9.625 6.614 -9.538 1.00 0.00 C ATOM 49 O GLU A 90 10.091 7.712 -9.829 1.00 0.00 O ATOM 50 CB GLU A 90 11.462 6.043 -7.843 1.00 0.00 C ATOM 51 CG GLU A 90 12.397 4.967 -7.238 1.00 0.00 C ATOM 52 CD GLU A 90 13.355 5.524 -6.172 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.519 5.853 -6.500 1.00 0.00 O ATOM 54 OE2 GLU A 90 12.941 5.645 -4.998 1.00 0.00 O ATOM 0 H GLU A 90 12.252 5.372 -10.154 1.00 0.00 H new ATOM 0 HA GLU A 90 9.884 4.748 -8.532 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.070 6.854 -8.243 1.00 0.00 H new ATOM 0 HB3 GLU A 90 10.850 6.466 -7.047 1.00 0.00 H new ATOM 0 HG2 GLU A 90 11.791 4.177 -6.795 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.980 4.511 -8.038 1.00 0.00 H new ATOM 61 N ARG A 91 8.349 6.263 -9.783 1.00 0.00 N ATOM 62 CA ARG A 91 7.324 7.191 -10.301 1.00 0.00 C ATOM 63 C ARG A 91 6.633 7.919 -9.141 1.00 0.00 C ATOM 64 O ARG A 91 6.624 7.438 -8.002 1.00 0.00 O ATOM 65 CB ARG A 91 6.244 6.447 -11.152 1.00 0.00 C ATOM 66 CG ARG A 91 6.703 5.922 -12.533 1.00 0.00 C ATOM 67 CD ARG A 91 7.600 4.677 -12.466 1.00 0.00 C ATOM 68 NE ARG A 91 7.775 4.053 -13.787 1.00 0.00 N ATOM 69 CZ ARG A 91 8.593 4.476 -14.757 1.00 0.00 C ATOM 70 NH1 ARG A 91 9.402 5.512 -14.580 1.00 0.00 N ATOM 71 NH2 ARG A 91 8.602 3.843 -15.910 1.00 0.00 N ATOM 0 H ARG A 91 7.996 5.319 -9.626 1.00 0.00 H new ATOM 0 HA ARG A 91 7.834 7.909 -10.943 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.872 5.603 -10.571 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.403 7.123 -11.305 1.00 0.00 H new ATOM 0 HG2 ARG A 91 5.822 5.690 -13.132 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.241 6.716 -13.051 1.00 0.00 H new ATOM 0 HD2 ARG A 91 8.575 4.953 -12.063 1.00 0.00 H new ATOM 0 HD3 ARG A 91 7.164 3.953 -11.778 1.00 0.00 H new ATOM 0 HE ARG A 91 7.220 3.219 -13.981 1.00 0.00 H new ATOM 0 HH11 ARG A 91 9.410 6.006 -13.688 1.00 0.00 H new ATOM 0 HH12 ARG A 91 10.016 5.814 -15.336 1.00 0.00 H new ATOM 0 HH21 ARG A 91 7.990 3.040 -16.056 1.00 0.00 H new ATOM 0 HH22 ARG A 91 9.221 4.155 -16.658 1.00 0.00 H new ATOM 85 N CYS A 92 6.076 9.106 -9.452 1.00 0.00 N ATOM 86 CA CYS A 92 5.207 9.852 -8.534 1.00 0.00 C ATOM 87 C CYS A 92 3.840 9.131 -8.506 1.00 0.00 C ATOM 88 O CYS A 92 3.039 9.289 -9.430 1.00 0.00 O ATOM 89 CB CYS A 92 5.076 11.352 -8.979 1.00 0.00 C ATOM 90 SG CYS A 92 5.399 12.567 -7.654 1.00 0.00 S ATOM 0 H CYS A 92 6.219 9.571 -10.349 1.00 0.00 H new ATOM 0 HA CYS A 92 5.631 9.874 -7.530 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.769 11.536 -9.800 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.071 11.516 -9.368 1.00 0.00 H new ATOM 95 N ALA A 93 3.609 8.328 -7.447 1.00 0.00 N ATOM 96 CA ALA A 93 2.455 7.406 -7.345 1.00 0.00 C ATOM 97 C ALA A 93 1.119 8.154 -7.204 1.00 0.00 C ATOM 98 O ALA A 93 0.075 7.641 -7.613 1.00 0.00 O ATOM 99 CB ALA A 93 2.666 6.447 -6.160 1.00 0.00 C ATOM 0 H ALA A 93 4.221 8.300 -6.632 1.00 0.00 H new ATOM 0 HA ALA A 93 2.399 6.837 -8.273 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.816 5.768 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.578 5.871 -6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.754 7.022 -5.238 1.00 0.00 H new ATOM 105 N VAL A 94 1.174 9.366 -6.620 1.00 0.00 N ATOM 106 CA VAL A 94 -0.015 10.216 -6.385 1.00 0.00 C ATOM 107 C VAL A 94 -0.741 10.554 -7.708 1.00 0.00 C ATOM 108 O VAL A 94 -1.974 10.479 -7.791 1.00 0.00 O ATOM 109 CB VAL A 94 0.385 11.542 -5.627 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.827 12.493 -5.419 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.068 11.213 -4.277 1.00 0.00 C ATOM 0 H VAL A 94 2.045 9.787 -6.296 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.703 9.648 -5.759 1.00 0.00 H new ATOM 0 HB VAL A 94 1.097 12.072 -6.259 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.500 13.390 -4.893 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.242 12.771 -6.388 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.591 11.986 -4.830 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.336 12.140 -3.770 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.382 10.642 -3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.968 10.625 -4.458 1.00 0.00 H new ATOM 121 N HIS A 95 0.040 10.897 -8.748 1.00 0.00 N ATOM 122 CA HIS A 95 -0.512 11.313 -10.062 1.00 0.00 C ATOM 123 C HIS A 95 -0.510 10.129 -11.045 1.00 0.00 C ATOM 124 O HIS A 95 -1.434 9.966 -11.852 1.00 0.00 O ATOM 125 CB HIS A 95 0.298 12.494 -10.678 1.00 0.00 C ATOM 126 CG HIS A 95 1.022 13.371 -9.695 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.552 13.724 -8.449 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.257 13.891 -9.782 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.522 14.422 -7.838 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.581 14.542 -8.617 1.00 0.00 N ATOM 0 H HIS A 95 1.059 10.896 -8.709 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.535 11.648 -9.891 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.027 12.085 -11.377 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.385 13.116 -11.257 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.364 13.497 -8.062 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.902 13.809 -10.644 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.446 14.831 -6.841 1.00 0.00 H new ATOM 138 N GLY A 96 0.557 9.319 -10.956 1.00 0.00 N ATOM 139 CA GLY A 96 0.790 8.206 -11.876 1.00 0.00 C ATOM 140 C GLY A 96 1.660 8.635 -13.055 1.00 0.00 C ATOM 141 O GLY A 96 1.332 8.363 -14.208 1.00 0.00 O ATOM 0 H GLY A 96 1.279 9.421 -10.243 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.273 7.386 -11.344 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.164 7.829 -12.244 1.00 0.00 H new ATOM 145 N GLU A 97 2.794 9.299 -12.745 1.00 0.00 N ATOM 146 CA GLU A 97 3.733 9.831 -13.765 1.00 0.00 C ATOM 147 C GLU A 97 5.191 9.581 -13.343 1.00 0.00 C ATOM 148 O GLU A 97 5.466 9.354 -12.162 1.00 0.00 O ATOM 149 CB GLU A 97 3.523 11.364 -13.942 1.00 0.00 C ATOM 150 CG GLU A 97 3.812 12.183 -12.664 1.00 0.00 C ATOM 151 CD GLU A 97 3.828 13.698 -12.895 1.00 0.00 C ATOM 152 OE1 GLU A 97 2.748 14.268 -13.153 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.908 14.330 -12.785 1.00 0.00 O ATOM 0 H GLU A 97 3.087 9.483 -11.785 1.00 0.00 H new ATOM 0 HA GLU A 97 3.533 9.317 -14.705 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.169 11.720 -14.745 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.495 11.547 -14.255 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.058 11.947 -11.913 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.775 11.876 -12.256 1.00 0.00 H new ATOM 160 N ARG A 98 6.115 9.658 -14.319 1.00 0.00 N ATOM 161 CA ARG A 98 7.572 9.649 -14.081 1.00 0.00 C ATOM 162 C ARG A 98 7.976 10.954 -13.364 1.00 0.00 C ATOM 163 O ARG A 98 7.486 12.030 -13.724 1.00 0.00 O ATOM 164 CB ARG A 98 8.325 9.523 -15.436 1.00 0.00 C ATOM 165 CG ARG A 98 9.853 9.339 -15.300 1.00 0.00 C ATOM 166 CD ARG A 98 10.591 9.267 -16.652 1.00 0.00 C ATOM 167 NE ARG A 98 10.629 10.565 -17.354 1.00 0.00 N ATOM 168 CZ ARG A 98 11.400 10.844 -18.421 1.00 0.00 C ATOM 169 NH1 ARG A 98 12.165 9.911 -18.980 1.00 0.00 N ATOM 170 NH2 ARG A 98 11.387 12.066 -18.939 1.00 0.00 N ATOM 0 H ARG A 98 5.869 9.729 -15.306 1.00 0.00 H new ATOM 0 HA ARG A 98 7.838 8.798 -13.454 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.917 8.676 -15.988 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.130 10.415 -16.031 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.259 10.166 -14.718 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.052 8.426 -14.739 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.611 8.919 -16.486 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.102 8.529 -17.288 1.00 0.00 H new ATOM 0 HE ARG A 98 10.024 11.308 -17.003 1.00 0.00 H new ATOM 0 HH11 ARG A 98 12.174 8.964 -18.600 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.743 10.142 -19.788 1.00 0.00 H new ATOM 0 HH21 ARG A 98 10.795 12.788 -18.528 1.00 0.00 H new ATOM 0 HH22 ARG A 98 11.969 12.283 -19.748 1.00 0.00 H new ATOM 184 N LEU A 99 8.860 10.863 -12.349 1.00 0.00 N ATOM 185 CA LEU A 99 9.263 12.029 -11.537 1.00 0.00 C ATOM 186 C LEU A 99 10.730 12.404 -11.802 1.00 0.00 C ATOM 187 O LEU A 99 11.576 11.517 -11.968 1.00 0.00 O ATOM 188 CB LEU A 99 8.960 11.778 -10.006 1.00 0.00 C ATOM 189 CG LEU A 99 9.801 10.723 -9.181 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.218 11.219 -8.794 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.042 10.263 -7.903 1.00 0.00 C ATOM 0 H LEU A 99 9.310 9.990 -12.072 1.00 0.00 H new ATOM 0 HA LEU A 99 8.665 12.889 -11.838 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.060 12.737 -9.497 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.913 11.484 -9.930 1.00 0.00 H new ATOM 0 HG LEU A 99 9.930 9.876 -9.854 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.734 10.442 -8.230 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.783 11.448 -9.698 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.135 12.117 -8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.649 9.538 -7.360 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.849 11.125 -7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.096 9.803 -8.188 1.00 0.00 H new ATOM 203 N HIS A 100 11.009 13.723 -11.906 1.00 0.00 N ATOM 204 CA HIS A 100 12.378 14.271 -11.890 1.00 0.00 C ATOM 205 C HIS A 100 12.387 15.590 -11.086 1.00 0.00 C ATOM 206 O HIS A 100 12.002 16.647 -11.588 1.00 0.00 O ATOM 207 CB HIS A 100 12.909 14.511 -13.333 1.00 0.00 C ATOM 208 CG HIS A 100 13.296 13.261 -14.080 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.569 12.749 -14.076 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.559 12.420 -14.860 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.577 11.650 -14.831 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.382 11.405 -15.334 1.00 0.00 N ATOM 0 H HIS A 100 10.287 14.437 -12.004 1.00 0.00 H new ATOM 0 HA HIS A 100 13.040 13.547 -11.415 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.143 15.036 -13.904 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.776 15.170 -13.281 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.506 12.525 -15.075 1.00 0.00 H new ATOM 0 HE1 HIS A 100 15.450 11.039 -15.008 1.00 0.00 H new ATOM 0 HE2 HIS A 100 13.117 10.632 -15.944 1.00 0.00 H new ATOM 220 N LEU A 101 12.763 15.463 -9.808 1.00 0.00 N ATOM 221 CA LEU A 101 13.038 16.581 -8.880 1.00 0.00 C ATOM 222 C LEU A 101 13.667 15.958 -7.622 1.00 0.00 C ATOM 223 O LEU A 101 13.262 14.867 -7.208 1.00 0.00 O ATOM 224 CB LEU A 101 11.737 17.413 -8.551 1.00 0.00 C ATOM 225 CG LEU A 101 11.874 18.803 -7.821 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.081 18.666 -6.295 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.967 19.686 -8.471 1.00 0.00 C ATOM 0 H LEU A 101 12.890 14.550 -9.371 1.00 0.00 H new ATOM 0 HA LEU A 101 13.720 17.301 -9.332 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.213 17.587 -9.491 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.092 16.783 -7.938 1.00 0.00 H new ATOM 0 HG LEU A 101 10.919 19.311 -7.953 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.168 19.657 -5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.229 18.145 -5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 101 12.992 18.099 -6.101 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.031 20.636 -7.940 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.928 19.174 -8.417 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.713 19.871 -9.515 1.00 0.00 H new ATOM 239 N PHE A 102 14.657 16.631 -7.036 1.00 0.00 N ATOM 240 CA PHE A 102 15.275 16.210 -5.772 1.00 0.00 C ATOM 241 C PHE A 102 15.220 17.367 -4.784 1.00 0.00 C ATOM 242 O PHE A 102 15.883 18.391 -4.978 1.00 0.00 O ATOM 243 CB PHE A 102 16.747 15.762 -5.964 1.00 0.00 C ATOM 244 CG PHE A 102 17.390 15.252 -4.672 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.431 15.951 -4.049 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.935 14.080 -4.066 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.981 15.497 -2.864 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.491 13.627 -2.881 1.00 0.00 C ATOM 249 CZ PHE A 102 18.517 14.333 -2.284 1.00 0.00 C ATOM 0 H PHE A 102 15.056 17.486 -7.423 1.00 0.00 H new ATOM 0 HA PHE A 102 14.718 15.353 -5.393 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.786 14.976 -6.718 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.329 16.600 -6.347 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.809 16.857 -4.500 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.137 13.518 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.776 16.055 -2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 102 17.122 12.721 -2.424 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.956 13.975 -1.364 1.00 0.00 H new ATOM 259 N CYS A 103 14.410 17.208 -3.736 1.00 0.00 N ATOM 260 CA CYS A 103 14.427 18.108 -2.603 1.00 0.00 C ATOM 261 C CYS A 103 15.688 17.809 -1.803 1.00 0.00 C ATOM 262 O CYS A 103 15.842 16.709 -1.294 1.00 0.00 O ATOM 263 CB CYS A 103 13.165 17.900 -1.749 1.00 0.00 C ATOM 264 SG CYS A 103 11.626 18.295 -2.605 1.00 0.00 S ATOM 0 H CYS A 103 13.730 16.452 -3.658 1.00 0.00 H new ATOM 0 HA CYS A 103 14.432 19.148 -2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 103 13.129 16.862 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.239 18.517 -0.853 1.00 0.00 H new ATOM 0 HG CYS A 103 11.586 19.569 -2.860 1.00 0.00 H new ATOM 270 N GLU A 104 16.619 18.751 -1.791 1.00 0.00 N ATOM 271 CA GLU A 104 17.824 18.672 -0.955 1.00 0.00 C ATOM 272 C GLU A 104 17.444 18.948 0.511 1.00 0.00 C ATOM 273 O GLU A 104 17.965 18.315 1.434 1.00 0.00 O ATOM 274 CB GLU A 104 18.851 19.700 -1.465 1.00 0.00 C ATOM 275 CG GLU A 104 19.148 19.588 -2.976 1.00 0.00 C ATOM 276 CD GLU A 104 19.979 20.763 -3.501 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.225 20.688 -3.474 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.386 21.782 -3.921 1.00 0.00 O ATOM 0 H GLU A 104 16.567 19.596 -2.359 1.00 0.00 H new ATOM 0 HA GLU A 104 18.266 17.677 -1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.484 20.704 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.782 19.575 -0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.679 18.656 -3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.208 19.539 -3.525 1.00 0.00 H new ATOM 285 N LYS A 105 16.499 19.898 0.679 1.00 0.00 N ATOM 286 CA LYS A 105 15.944 20.301 1.983 1.00 0.00 C ATOM 287 C LYS A 105 15.196 19.136 2.676 1.00 0.00 C ATOM 288 O LYS A 105 15.398 18.879 3.871 1.00 0.00 O ATOM 289 CB LYS A 105 15.015 21.540 1.799 1.00 0.00 C ATOM 290 CG LYS A 105 13.914 21.390 0.718 1.00 0.00 C ATOM 291 CD LYS A 105 13.023 22.651 0.570 1.00 0.00 C ATOM 292 CE LYS A 105 12.231 22.994 1.852 1.00 0.00 C ATOM 293 NZ LYS A 105 11.298 21.906 2.251 1.00 0.00 N ATOM 0 H LYS A 105 16.095 20.413 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 105 16.772 20.574 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.536 21.759 2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.633 22.402 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.384 21.171 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.284 20.536 0.967 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.650 23.501 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.323 22.498 -0.251 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.929 23.187 2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 105 11.666 23.913 1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 10.324 22.269 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.370 21.121 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 11.547 21.566 3.202 1.00 0.00 H new ATOM 307 N ASP A 106 14.337 18.446 1.913 1.00 0.00 N ATOM 308 CA ASP A 106 13.560 17.289 2.407 1.00 0.00 C ATOM 309 C ASP A 106 14.389 16.001 2.314 1.00 0.00 C ATOM 310 O ASP A 106 14.193 15.071 3.101 1.00 0.00 O ATOM 311 CB ASP A 106 12.255 17.119 1.586 1.00 0.00 C ATOM 312 CG ASP A 106 11.246 18.263 1.783 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.353 18.136 2.641 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.350 19.296 1.090 1.00 0.00 O ATOM 0 H ASP A 106 14.158 18.671 0.934 1.00 0.00 H new ATOM 0 HA ASP A 106 13.307 17.477 3.450 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.509 17.048 0.528 1.00 0.00 H new ATOM 0 HB3 ASP A 106 11.782 16.177 1.864 1.00 0.00 H new ATOM 319 N GLY A 107 15.309 15.967 1.336 1.00 0.00 N ATOM 320 CA GLY A 107 16.067 14.763 0.996 1.00 0.00 C ATOM 321 C GLY A 107 15.184 13.664 0.413 1.00 0.00 C ATOM 322 O GLY A 107 15.315 12.488 0.771 1.00 0.00 O ATOM 0 H GLY A 107 15.544 16.776 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.846 15.018 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.567 14.388 1.889 1.00 0.00 H new ATOM 326 N LYS A 108 14.285 14.078 -0.496 1.00 0.00 N ATOM 327 CA LYS A 108 13.240 13.220 -1.105 1.00 0.00 C ATOM 328 C LYS A 108 13.196 13.450 -2.631 1.00 0.00 C ATOM 329 O LYS A 108 13.622 14.506 -3.110 1.00 0.00 O ATOM 330 CB LYS A 108 11.852 13.551 -0.470 1.00 0.00 C ATOM 331 CG LYS A 108 11.731 13.205 1.042 1.00 0.00 C ATOM 332 CD LYS A 108 10.483 13.817 1.722 1.00 0.00 C ATOM 333 CE LYS A 108 9.149 13.354 1.100 1.00 0.00 C ATOM 334 NZ LYS A 108 7.992 13.981 1.779 1.00 0.00 N ATOM 0 H LYS A 108 14.259 15.038 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 108 13.477 12.173 -0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.651 14.614 -0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.079 13.010 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 108 11.702 12.121 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 108 12.624 13.556 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 108 10.491 13.555 2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 108 10.544 14.904 1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 108 9.132 13.607 0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 108 9.070 12.269 1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 7.110 13.650 1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 7.996 13.719 2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.056 15.015 1.691 1.00 0.00 H new ATOM 348 N ALA A 109 12.667 12.468 -3.384 1.00 0.00 N ATOM 349 CA ALA A 109 12.571 12.540 -4.855 1.00 0.00 C ATOM 350 C ALA A 109 11.127 12.868 -5.274 1.00 0.00 C ATOM 351 O ALA A 109 10.223 12.042 -5.125 1.00 0.00 O ATOM 352 CB ALA A 109 13.053 11.210 -5.472 1.00 0.00 C ATOM 0 H ALA A 109 12.294 11.603 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 109 13.213 13.338 -5.227 1.00 0.00 H new ATOM 0 HB1 ALA A 109 12.981 11.266 -6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.089 11.030 -5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.429 10.393 -5.109 1.00 0.00 H new ATOM 358 N LEU A 110 10.911 14.098 -5.751 1.00 0.00 N ATOM 359 CA LEU A 110 9.599 14.577 -6.229 1.00 0.00 C ATOM 360 C LEU A 110 9.603 14.705 -7.759 1.00 0.00 C ATOM 361 O LEU A 110 10.565 14.323 -8.416 1.00 0.00 O ATOM 362 CB LEU A 110 9.263 15.940 -5.568 1.00 0.00 C ATOM 363 CG LEU A 110 9.170 15.959 -4.003 1.00 0.00 C ATOM 364 CD1 LEU A 110 8.730 17.352 -3.495 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.238 14.839 -3.469 1.00 0.00 C ATOM 0 H LEU A 110 11.647 14.801 -5.819 1.00 0.00 H new ATOM 0 HA LEU A 110 8.833 13.854 -5.949 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.021 16.662 -5.873 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.311 16.288 -5.970 1.00 0.00 H new ATOM 0 HG LEU A 110 10.167 15.758 -3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 110 8.672 17.341 -2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 110 9.456 18.101 -3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 110 7.751 17.597 -3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.200 14.885 -2.381 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.235 14.977 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.623 13.867 -3.777 1.00 0.00 H new ATOM 377 N CYS A 111 8.503 15.219 -8.329 1.00 0.00 N ATOM 378 CA CYS A 111 8.411 15.525 -9.778 1.00 0.00 C ATOM 379 C CYS A 111 8.368 17.043 -9.995 1.00 0.00 C ATOM 380 O CYS A 111 8.327 17.808 -9.016 1.00 0.00 O ATOM 381 CB CYS A 111 7.144 14.897 -10.372 1.00 0.00 C ATOM 382 SG CYS A 111 5.630 15.705 -9.820 1.00 0.00 S ATOM 0 H CYS A 111 7.653 15.436 -7.809 1.00 0.00 H new ATOM 0 HA CYS A 111 9.289 15.111 -10.274 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.198 14.944 -11.460 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.106 13.842 -10.100 1.00 0.00 H new ATOM 387 N TRP A 112 8.354 17.462 -11.282 1.00 0.00 N ATOM 388 CA TRP A 112 8.174 18.876 -11.670 1.00 0.00 C ATOM 389 C TRP A 112 6.854 19.441 -11.096 1.00 0.00 C ATOM 390 O TRP A 112 6.834 20.551 -10.586 1.00 0.00 O ATOM 391 CB TRP A 112 8.205 19.031 -13.214 1.00 0.00 C ATOM 392 CG TRP A 112 7.928 20.446 -13.709 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.736 21.541 -13.571 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.759 20.913 -14.410 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.146 22.641 -14.141 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.936 22.285 -14.657 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.582 20.303 -14.837 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.990 23.056 -15.334 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.638 21.061 -15.505 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.844 22.431 -15.744 1.00 0.00 C ATOM 0 H TRP A 112 8.467 16.831 -12.075 1.00 0.00 H new ATOM 0 HA TRP A 112 9.002 19.448 -11.250 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.182 18.716 -13.579 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.469 18.356 -13.650 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.700 21.540 -13.084 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.549 23.577 -14.173 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.409 19.254 -14.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.156 24.106 -15.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.727 20.593 -15.849 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.085 23.000 -16.260 1.00 0.00 H new ATOM 411 N VAL A 113 5.772 18.641 -11.167 1.00 0.00 N ATOM 412 CA VAL A 113 4.424 19.034 -10.672 1.00 0.00 C ATOM 413 C VAL A 113 4.442 19.328 -9.144 1.00 0.00 C ATOM 414 O VAL A 113 3.778 20.260 -8.669 1.00 0.00 O ATOM 415 CB VAL A 113 3.355 17.929 -11.019 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.918 18.353 -10.604 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.422 17.566 -12.526 1.00 0.00 C ATOM 0 H VAL A 113 5.801 17.703 -11.568 1.00 0.00 H new ATOM 0 HA VAL A 113 4.141 19.955 -11.181 1.00 0.00 H new ATOM 0 HB VAL A 113 3.599 17.040 -10.437 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.216 17.560 -10.863 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.887 18.529 -9.529 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.643 19.268 -11.129 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.678 16.802 -12.750 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.220 18.455 -13.124 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.415 17.186 -12.765 1.00 0.00 H new ATOM 427 N CYS A 114 5.251 18.545 -8.393 1.00 0.00 N ATOM 428 CA CYS A 114 5.429 18.742 -6.929 1.00 0.00 C ATOM 429 C CYS A 114 6.386 19.920 -6.645 1.00 0.00 C ATOM 430 O CYS A 114 6.351 20.499 -5.564 1.00 0.00 O ATOM 431 CB CYS A 114 5.915 17.447 -6.230 1.00 0.00 C ATOM 432 SG CYS A 114 4.673 16.115 -6.138 1.00 0.00 S ATOM 0 H CYS A 114 5.793 17.769 -8.774 1.00 0.00 H new ATOM 0 HA CYS A 114 4.453 18.988 -6.510 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.791 17.072 -6.759 1.00 0.00 H new ATOM 0 HB3 CYS A 114 6.236 17.696 -5.218 1.00 0.00 H new ATOM 437 N ALA A 115 7.238 20.282 -7.625 1.00 0.00 N ATOM 438 CA ALA A 115 8.057 21.511 -7.543 1.00 0.00 C ATOM 439 C ALA A 115 7.157 22.747 -7.747 1.00 0.00 C ATOM 440 O ALA A 115 7.356 23.792 -7.119 1.00 0.00 O ATOM 441 CB ALA A 115 9.192 21.469 -8.578 1.00 0.00 C ATOM 0 H ALA A 115 7.378 19.744 -8.480 1.00 0.00 H new ATOM 0 HA ALA A 115 8.514 21.576 -6.556 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.785 22.380 -8.505 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.828 20.605 -8.385 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.769 21.391 -9.579 1.00 0.00 H new ATOM 447 N GLN A 116 6.136 22.582 -8.620 1.00 0.00 N ATOM 448 CA GLN A 116 5.122 23.615 -8.922 1.00 0.00 C ATOM 449 C GLN A 116 4.038 23.679 -7.826 1.00 0.00 C ATOM 450 O GLN A 116 3.180 24.571 -7.858 1.00 0.00 O ATOM 451 CB GLN A 116 4.444 23.321 -10.296 1.00 0.00 C ATOM 452 CG GLN A 116 5.408 23.206 -11.491 1.00 0.00 C ATOM 453 CD GLN A 116 6.233 24.464 -11.747 1.00 0.00 C ATOM 454 OE1 GLN A 116 7.330 24.625 -11.220 1.00 0.00 O ATOM 455 NE2 GLN A 116 5.710 25.361 -12.564 1.00 0.00 N ATOM 0 H GLN A 116 5.993 21.716 -9.140 1.00 0.00 H new ATOM 0 HA GLN A 116 5.635 24.576 -8.961 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.880 22.392 -10.214 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.724 24.113 -10.505 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.085 22.369 -11.319 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.833 22.972 -12.387 1.00 0.00 H new ATOM 0 HE21 GLN A 116 4.796 25.196 -12.985 1.00 0.00 H new ATOM 0 HE22 GLN A 116 6.220 26.219 -12.774 1.00 0.00 H new ATOM 464 N SER A 117 4.076 22.719 -6.874 1.00 0.00 N ATOM 465 CA SER A 117 3.096 22.627 -5.784 1.00 0.00 C ATOM 466 C SER A 117 3.193 23.852 -4.855 1.00 0.00 C ATOM 467 O SER A 117 4.293 24.266 -4.466 1.00 0.00 O ATOM 468 CB SER A 117 3.310 21.325 -4.981 1.00 0.00 C ATOM 469 OG SER A 117 2.353 21.174 -3.948 1.00 0.00 O ATOM 0 H SER A 117 4.789 21.990 -6.846 1.00 0.00 H new ATOM 0 HA SER A 117 2.098 22.610 -6.221 1.00 0.00 H new ATOM 0 HB2 SER A 117 3.253 20.470 -5.655 1.00 0.00 H new ATOM 0 HB3 SER A 117 4.311 21.325 -4.550 1.00 0.00 H new ATOM 0 HG SER A 117 2.522 20.338 -3.465 1.00 0.00 H new ATOM 475 N ARG A 118 2.019 24.414 -4.516 1.00 0.00 N ATOM 476 CA ARG A 118 1.885 25.552 -3.589 1.00 0.00 C ATOM 477 C ARG A 118 2.296 25.146 -2.148 1.00 0.00 C ATOM 478 O ARG A 118 2.555 26.009 -1.306 1.00 0.00 O ATOM 479 CB ARG A 118 0.416 26.082 -3.626 1.00 0.00 C ATOM 480 CG ARG A 118 -0.649 25.075 -3.113 1.00 0.00 C ATOM 481 CD ARG A 118 -2.107 25.545 -3.320 1.00 0.00 C ATOM 482 NE ARG A 118 -2.479 25.628 -4.750 1.00 0.00 N ATOM 483 CZ ARG A 118 -3.003 24.626 -5.485 1.00 0.00 C ATOM 484 NH1 ARG A 118 -3.205 23.429 -4.959 1.00 0.00 N ATOM 485 NH2 ARG A 118 -3.318 24.830 -6.755 1.00 0.00 N ATOM 0 H ARG A 118 1.125 24.086 -4.883 1.00 0.00 H new ATOM 0 HA ARG A 118 2.557 26.350 -3.906 1.00 0.00 H new ATOM 0 HB2 ARG A 118 0.356 26.990 -3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 118 0.170 26.360 -4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 118 -0.509 24.122 -3.623 1.00 0.00 H new ATOM 0 HG3 ARG A 118 -0.483 24.895 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -2.783 24.857 -2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 118 -2.239 26.523 -2.856 1.00 0.00 H new ATOM 0 HE ARG A 118 -2.326 26.520 -5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 118 -2.964 23.253 -3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 118 -3.602 22.682 -5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 118 -3.164 25.745 -7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 118 -3.714 24.072 -7.310 1.00 0.00 H new ATOM 499 N LYS A 119 2.345 23.820 -1.901 1.00 0.00 N ATOM 500 CA LYS A 119 2.766 23.233 -0.619 1.00 0.00 C ATOM 501 C LYS A 119 4.264 23.464 -0.358 1.00 0.00 C ATOM 502 O LYS A 119 4.661 24.118 0.616 1.00 0.00 O ATOM 503 CB LYS A 119 2.514 21.697 -0.635 1.00 0.00 C ATOM 504 CG LYS A 119 1.049 21.255 -0.786 1.00 0.00 C ATOM 505 CD LYS A 119 0.190 21.619 0.441 1.00 0.00 C ATOM 506 CE LYS A 119 -1.156 20.892 0.428 1.00 0.00 C ATOM 507 NZ LYS A 119 -2.009 21.269 1.570 1.00 0.00 N ATOM 0 H LYS A 119 2.089 23.121 -2.598 1.00 0.00 H new ATOM 0 HA LYS A 119 2.185 23.716 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 119 3.090 21.263 -1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 119 2.906 21.275 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 119 0.623 21.721 -1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 119 1.013 20.177 -0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 119 0.732 21.365 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 119 0.021 22.696 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 119 -1.678 21.117 -0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 119 -0.985 19.816 0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 -2.909 20.751 1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 -1.524 21.031 2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 -2.196 22.292 1.541 1.00 0.00 H new ATOM 521 N HIS A 120 5.075 22.916 -1.274 1.00 0.00 N ATOM 522 CA HIS A 120 6.508 22.689 -1.061 1.00 0.00 C ATOM 523 C HIS A 120 7.301 23.979 -1.312 1.00 0.00 C ATOM 524 O HIS A 120 7.355 24.476 -2.447 1.00 0.00 O ATOM 525 CB HIS A 120 6.992 21.524 -1.971 1.00 0.00 C ATOM 526 CG HIS A 120 6.147 20.270 -1.855 1.00 0.00 C ATOM 527 ND1 HIS A 120 5.462 19.898 -0.718 1.00 0.00 N ATOM 528 CD2 HIS A 120 5.840 19.328 -2.783 1.00 0.00 C ATOM 529 CE1 HIS A 120 4.779 18.778 -0.988 1.00 0.00 C ATOM 530 NE2 HIS A 120 4.976 18.388 -2.231 1.00 0.00 N ATOM 0 H HIS A 120 4.749 22.615 -2.193 1.00 0.00 H new ATOM 0 HA HIS A 120 6.681 22.403 -0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 120 6.989 21.859 -3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 120 8.024 21.281 -1.718 1.00 0.00 H new ATOM 0 HD2 HIS A 120 6.211 19.311 -3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 120 4.149 18.262 -0.279 1.00 0.00 H new ATOM 0 HE2 HIS A 120 4.579 17.569 -2.692 1.00 0.00 H new ATOM 538 N ARG A 121 7.873 24.534 -0.219 1.00 0.00 N ATOM 539 CA ARG A 121 8.659 25.779 -0.245 1.00 0.00 C ATOM 540 C ARG A 121 9.948 25.599 -1.070 1.00 0.00 C ATOM 541 O ARG A 121 10.914 24.963 -0.623 1.00 0.00 O ATOM 542 CB ARG A 121 8.981 26.253 1.205 1.00 0.00 C ATOM 543 CG ARG A 121 7.765 26.796 1.998 1.00 0.00 C ATOM 544 CD ARG A 121 7.154 28.053 1.345 1.00 0.00 C ATOM 545 NE ARG A 121 6.145 28.702 2.213 1.00 0.00 N ATOM 546 CZ ARG A 121 5.935 30.030 2.300 1.00 0.00 C ATOM 547 NH1 ARG A 121 6.672 30.888 1.604 1.00 0.00 N ATOM 548 NH2 ARG A 121 4.989 30.491 3.102 1.00 0.00 N ATOM 0 H ARG A 121 7.799 24.123 0.712 1.00 0.00 H new ATOM 0 HA ARG A 121 8.061 26.552 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 121 9.413 25.418 1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 121 9.742 27.032 1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 121 7.004 26.019 2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 121 8.074 27.032 3.016 1.00 0.00 H new ATOM 0 HD2 ARG A 121 7.948 28.765 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 121 6.692 27.779 0.396 1.00 0.00 H new ATOM 0 HE ARG A 121 5.563 28.096 2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 121 7.411 30.545 0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 121 6.499 31.890 1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 121 4.424 29.842 3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 121 4.825 31.495 3.173 1.00 0.00 H new ATOM 562 N ASP A 122 9.912 26.140 -2.294 1.00 0.00 N ATOM 563 CA ASP A 122 11.021 26.096 -3.255 1.00 0.00 C ATOM 564 C ASP A 122 12.247 26.888 -2.733 1.00 0.00 C ATOM 565 O ASP A 122 12.164 28.093 -2.465 1.00 0.00 O ATOM 566 CB ASP A 122 10.543 26.631 -4.641 1.00 0.00 C ATOM 567 CG ASP A 122 9.928 28.048 -4.580 1.00 0.00 C ATOM 568 OD1 ASP A 122 8.756 28.177 -4.160 1.00 0.00 O ATOM 569 OD2 ASP A 122 10.618 29.031 -4.921 1.00 0.00 O ATOM 0 H ASP A 122 9.093 26.631 -2.652 1.00 0.00 H new ATOM 0 HA ASP A 122 11.338 25.060 -3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 122 11.389 26.641 -5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 122 9.806 25.942 -5.052 1.00 0.00 H new ATOM 574 N HIS A 123 13.357 26.170 -2.528 1.00 0.00 N ATOM 575 CA HIS A 123 14.657 26.743 -2.153 1.00 0.00 C ATOM 576 C HIS A 123 15.747 25.728 -2.518 1.00 0.00 C ATOM 577 O HIS A 123 16.350 25.816 -3.590 1.00 0.00 O ATOM 578 CB HIS A 123 14.711 27.117 -0.640 1.00 0.00 C ATOM 579 CG HIS A 123 16.059 27.624 -0.174 1.00 0.00 C ATOM 580 ND1 HIS A 123 16.954 26.863 0.547 1.00 0.00 N ATOM 581 CD2 HIS A 123 16.656 28.833 -0.342 1.00 0.00 C ATOM 582 CE1 HIS A 123 18.034 27.611 0.788 1.00 0.00 C ATOM 583 NE2 HIS A 123 17.907 28.813 0.272 1.00 0.00 N ATOM 0 H HIS A 123 13.378 25.154 -2.620 1.00 0.00 H new ATOM 0 HA HIS A 123 14.817 27.673 -2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 123 13.959 27.880 -0.439 1.00 0.00 H new ATOM 0 HB3 HIS A 123 14.441 26.241 -0.051 1.00 0.00 H new ATOM 0 HD2 HIS A 123 16.229 29.675 -0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 123 18.900 27.272 1.336 1.00 0.00 H new ATOM 0 HE2 HIS A 123 18.584 29.574 0.313 1.00 0.00 H new ATOM 591 N ALA A 124 15.947 24.723 -1.639 1.00 0.00 N ATOM 592 CA ALA A 124 16.960 23.681 -1.832 1.00 0.00 C ATOM 593 C ALA A 124 16.307 22.483 -2.534 1.00 0.00 C ATOM 594 O ALA A 124 15.983 21.476 -1.902 1.00 0.00 O ATOM 595 CB ALA A 124 17.592 23.295 -0.484 1.00 0.00 C ATOM 0 H ALA A 124 15.408 24.617 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 124 17.769 24.049 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.342 22.520 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.063 24.171 -0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.819 22.919 0.186 1.00 0.00 H new ATOM 601 N MET A 125 16.022 22.659 -3.837 1.00 0.00 N ATOM 602 CA MET A 125 15.431 21.620 -4.700 1.00 0.00 C ATOM 603 C MET A 125 16.039 21.760 -6.105 1.00 0.00 C ATOM 604 O MET A 125 15.913 22.817 -6.728 1.00 0.00 O ATOM 605 CB MET A 125 13.866 21.730 -4.793 1.00 0.00 C ATOM 606 CG MET A 125 13.111 21.735 -3.444 1.00 0.00 C ATOM 607 SD MET A 125 11.368 21.240 -3.560 1.00 0.00 S ATOM 608 CE MET A 125 10.751 22.249 -4.902 1.00 0.00 C ATOM 0 H MET A 125 16.198 23.537 -4.326 1.00 0.00 H new ATOM 0 HA MET A 125 15.655 20.646 -4.264 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.616 22.644 -5.331 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.497 20.897 -5.391 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.622 21.064 -2.753 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.164 22.736 -3.015 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.697 22.472 -4.735 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.316 23.180 -4.947 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.863 21.711 -5.843 1.00 0.00 H new ATOM 618 N VAL A 126 16.726 20.712 -6.577 1.00 0.00 N ATOM 619 CA VAL A 126 17.296 20.645 -7.939 1.00 0.00 C ATOM 620 C VAL A 126 16.711 19.422 -8.682 1.00 0.00 C ATOM 621 O VAL A 126 16.581 18.359 -8.077 1.00 0.00 O ATOM 622 CB VAL A 126 18.875 20.552 -7.899 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.499 21.856 -7.339 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.357 19.309 -7.090 1.00 0.00 C ATOM 0 H VAL A 126 16.907 19.875 -6.022 1.00 0.00 H new ATOM 0 HA VAL A 126 17.030 21.560 -8.469 1.00 0.00 H new ATOM 0 HB VAL A 126 19.219 20.428 -8.926 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.585 21.762 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.216 22.696 -7.973 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.135 22.028 -6.326 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.447 19.279 -7.085 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.991 19.377 -6.066 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.971 18.401 -7.554 1.00 0.00 H new ATOM 634 N PRO A 127 16.331 19.547 -9.998 1.00 0.00 N ATOM 635 CA PRO A 127 15.809 18.398 -10.792 1.00 0.00 C ATOM 636 C PRO A 127 16.840 17.249 -10.945 1.00 0.00 C ATOM 637 O PRO A 127 18.048 17.467 -10.825 1.00 0.00 O ATOM 638 CB PRO A 127 15.426 19.032 -12.160 1.00 0.00 C ATOM 639 CG PRO A 127 16.232 20.295 -12.235 1.00 0.00 C ATOM 640 CD PRO A 127 16.352 20.795 -10.809 1.00 0.00 C ATOM 0 HA PRO A 127 14.963 17.916 -10.302 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.662 18.362 -12.987 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.358 19.241 -12.214 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.215 20.106 -12.667 1.00 0.00 H new ATOM 0 HG3 PRO A 127 15.742 21.034 -12.868 1.00 0.00 H new ATOM 0 HD2 PRO A 127 17.274 21.356 -10.657 1.00 0.00 H new ATOM 0 HD3 PRO A 127 15.528 21.458 -10.546 1.00 0.00 H new ATOM 648 N LEU A 128 16.328 16.021 -11.169 1.00 0.00 N ATOM 649 CA LEU A 128 17.157 14.804 -11.292 1.00 0.00 C ATOM 650 C LEU A 128 17.862 14.774 -12.663 1.00 0.00 C ATOM 651 O LEU A 128 17.295 14.295 -13.654 1.00 0.00 O ATOM 652 CB LEU A 128 16.270 13.542 -11.075 1.00 0.00 C ATOM 653 CG LEU A 128 15.668 13.356 -9.639 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.689 12.161 -9.583 1.00 0.00 C ATOM 655 CD2 LEU A 128 16.784 13.212 -8.571 1.00 0.00 C ATOM 0 H LEU A 128 15.328 15.845 -11.270 1.00 0.00 H new ATOM 0 HA LEU A 128 17.932 14.811 -10.525 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.447 13.575 -11.789 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.865 12.660 -11.314 1.00 0.00 H new ATOM 0 HG LEU A 128 15.101 14.258 -9.408 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.292 12.063 -8.573 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.869 12.330 -10.281 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.215 11.246 -9.856 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.332 13.085 -7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.399 12.343 -8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.406 14.107 -8.571 1.00 0.00 H new ATOM 667 N GLU A 129 19.105 15.296 -12.707 1.00 0.00 N ATOM 668 CA GLU A 129 19.861 15.534 -13.962 1.00 0.00 C ATOM 669 C GLU A 129 20.849 14.400 -14.263 1.00 0.00 C ATOM 670 O GLU A 129 21.807 14.583 -15.026 1.00 0.00 O ATOM 671 CB GLU A 129 20.612 16.900 -13.874 1.00 0.00 C ATOM 672 CG GLU A 129 19.714 18.120 -13.575 1.00 0.00 C ATOM 673 CD GLU A 129 18.638 18.364 -14.643 1.00 0.00 C ATOM 674 OE1 GLU A 129 17.539 17.778 -14.549 1.00 0.00 O ATOM 675 OE2 GLU A 129 18.888 19.139 -15.593 1.00 0.00 O ATOM 0 H GLU A 129 19.619 15.567 -11.869 1.00 0.00 H new ATOM 0 HA GLU A 129 19.145 15.563 -14.783 1.00 0.00 H new ATOM 0 HB2 GLU A 129 21.374 16.829 -13.097 1.00 0.00 H new ATOM 0 HB3 GLU A 129 21.132 17.073 -14.816 1.00 0.00 H new ATOM 0 HG2 GLU A 129 19.230 17.977 -12.609 1.00 0.00 H new ATOM 0 HG3 GLU A 129 20.339 19.009 -13.490 1.00 0.00 H new ATOM 682 N GLU A 130 20.580 13.225 -13.700 1.00 0.00 N ATOM 683 CA GLU A 130 21.437 12.037 -13.848 1.00 0.00 C ATOM 684 C GLU A 130 21.126 11.350 -15.198 1.00 0.00 C ATOM 685 CB GLU A 130 21.253 11.049 -12.647 1.00 0.00 C ATOM 686 CG GLU A 130 21.608 11.628 -11.250 1.00 0.00 C ATOM 687 CD GLU A 130 20.588 12.662 -10.723 1.00 0.00 C ATOM 688 OE1 GLU A 130 20.902 13.879 -10.662 1.00 0.00 O ATOM 689 OE2 GLU A 130 19.458 12.255 -10.399 1.00 0.00 O ATOM 0 H GLU A 130 19.756 13.062 -13.122 1.00 0.00 H new ATOM 0 HA GLU A 130 22.482 12.348 -13.842 1.00 0.00 H new ATOM 0 HB2 GLU A 130 20.216 10.713 -12.630 1.00 0.00 H new ATOM 0 HB3 GLU A 130 21.870 10.168 -12.825 1.00 0.00 H new ATOM 0 HG2 GLU A 130 21.681 10.808 -10.536 1.00 0.00 H new ATOM 0 HG3 GLU A 130 22.591 12.096 -11.301 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.542 14.728 -8.018 1.00 0.00 ZN