USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 460 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 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 ASN : amide:sc= -6.75! C(o=-6.8!,f=-11!) USER MOD Set 2.1: A 10 THR OG1 : rot 70:sc= -0.968 USER MOD Set 2.2: A 31 GLN : amide:sc= 0 X(o=-0.97,f=-0.97) USER MOD Single : A 1 GLY N :NH3+ -177:sc= 0 (180deg=-0.00713) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.232 K(o=-0.23,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl -123:sc= -1.86 (180deg=-4.38!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -1.91 K(o=-1.9,f=-6.5!) USER MOD Single : A 38 HIS : no HE2:sc= 0.958 K(o=0.96,f=-9.7!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0677 X(o=-0.068,f=-0.068) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0027 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -161:sc= -0.0232 (180deg=-0.186) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.720 9.606 -10.482 1.00 0.00 N ATOM 2 CA GLY A 1 -23.501 10.260 -10.044 1.00 0.00 C ATOM 3 C GLY A 1 -22.359 9.283 -9.842 1.00 0.00 C ATOM 4 O GLY A 1 -21.234 9.535 -10.273 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.455 10.321 -10.655 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.536 9.080 -11.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.044 8.947 -9.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.209 11.008 -10.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.692 10.789 -9.110 1.00 0.00 H new ATOM 8 N SER A 2 -22.649 8.165 -9.184 1.00 0.00 N ATOM 9 CA SER A 2 -21.636 7.149 -8.921 1.00 0.00 C ATOM 10 C SER A 2 -21.687 6.046 -9.974 1.00 0.00 C ATOM 11 O SER A 2 -22.762 5.575 -10.344 1.00 0.00 O ATOM 12 CB SER A 2 -21.835 6.549 -7.528 1.00 0.00 C ATOM 13 OG SER A 2 -21.421 7.454 -6.519 1.00 0.00 O ATOM 0 H SER A 2 -23.576 7.940 -8.823 1.00 0.00 H new ATOM 0 HA SER A 2 -20.657 7.627 -8.967 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.885 6.295 -7.385 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.269 5.622 -7.444 1.00 0.00 H new ATOM 0 HG SER A 2 -21.560 7.048 -5.638 1.00 0.00 H new ATOM 19 N SER A 3 -20.516 5.639 -10.453 1.00 0.00 N ATOM 20 CA SER A 3 -20.425 4.595 -11.466 1.00 0.00 C ATOM 21 C SER A 3 -20.533 3.211 -10.832 1.00 0.00 C ATOM 22 O SER A 3 -21.426 2.432 -11.162 1.00 0.00 O ATOM 23 CB SER A 3 -19.108 4.714 -12.236 1.00 0.00 C ATOM 24 OG SER A 3 -19.177 5.744 -13.207 1.00 0.00 O ATOM 0 H SER A 3 -19.617 6.017 -10.155 1.00 0.00 H new ATOM 0 HA SER A 3 -21.256 4.724 -12.160 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.294 4.919 -11.541 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.880 3.766 -12.723 1.00 0.00 H new ATOM 0 HG SER A 3 -18.323 5.801 -13.684 1.00 0.00 H new ATOM 30 N GLY A 4 -19.614 2.913 -9.918 1.00 0.00 N ATOM 31 CA GLY A 4 -19.622 1.625 -9.251 1.00 0.00 C ATOM 32 C GLY A 4 -18.246 0.993 -9.192 1.00 0.00 C ATOM 33 O GLY A 4 -18.086 -0.192 -9.482 1.00 0.00 O ATOM 0 H GLY A 4 -18.864 3.541 -9.628 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.006 1.746 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.304 0.954 -9.772 1.00 0.00 H new ATOM 37 N SER A 5 -17.247 1.787 -8.818 1.00 0.00 N ATOM 38 CA SER A 5 -15.876 1.300 -8.728 1.00 0.00 C ATOM 39 C SER A 5 -15.320 1.499 -7.322 1.00 0.00 C ATOM 40 O SER A 5 -14.661 2.500 -7.039 1.00 0.00 O ATOM 41 CB SER A 5 -14.989 2.020 -9.746 1.00 0.00 C ATOM 42 OG SER A 5 -15.322 1.642 -11.071 1.00 0.00 O ATOM 0 H SER A 5 -17.362 2.770 -8.573 1.00 0.00 H new ATOM 0 HA SER A 5 -15.880 0.233 -8.950 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.102 3.098 -9.633 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.942 1.787 -9.550 1.00 0.00 H new ATOM 0 HG SER A 5 -14.742 2.117 -11.702 1.00 0.00 H new ATOM 48 N SER A 6 -15.591 0.539 -6.443 1.00 0.00 N ATOM 49 CA SER A 6 -15.121 0.610 -5.065 1.00 0.00 C ATOM 50 C SER A 6 -14.067 -0.460 -4.794 1.00 0.00 C ATOM 51 O SER A 6 -14.269 -1.636 -5.095 1.00 0.00 O ATOM 52 CB SER A 6 -16.294 0.443 -4.096 1.00 0.00 C ATOM 53 OG SER A 6 -15.961 0.927 -2.806 1.00 0.00 O ATOM 0 H SER A 6 -16.134 -0.297 -6.661 1.00 0.00 H new ATOM 0 HA SER A 6 -14.667 1.589 -4.911 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.163 0.979 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.571 -0.609 -4.033 1.00 0.00 H new ATOM 0 HG SER A 6 -16.727 0.811 -2.205 1.00 0.00 H new ATOM 59 N GLY A 7 -12.942 -0.042 -4.224 1.00 0.00 N ATOM 60 CA GLY A 7 -11.872 -0.975 -3.922 1.00 0.00 C ATOM 61 C GLY A 7 -11.458 -1.793 -5.129 1.00 0.00 C ATOM 62 O GLY A 7 -11.545 -3.021 -5.115 1.00 0.00 O ATOM 0 H GLY A 7 -12.752 0.926 -3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.009 -0.425 -3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.193 -1.646 -3.125 1.00 0.00 H new ATOM 66 N VAL A 8 -11.009 -1.112 -6.178 1.00 0.00 N ATOM 67 CA VAL A 8 -10.581 -1.783 -7.400 1.00 0.00 C ATOM 68 C VAL A 8 -9.304 -1.160 -7.951 1.00 0.00 C ATOM 69 O VAL A 8 -8.930 -0.048 -7.576 1.00 0.00 O ATOM 70 CB VAL A 8 -11.675 -1.728 -8.483 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.524 -2.889 -9.454 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.056 -1.731 -7.846 1.00 0.00 C ATOM 0 H VAL A 8 -10.932 -0.095 -6.206 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.390 -2.824 -7.139 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.561 -0.800 -9.043 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.305 -2.834 -10.212 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.547 -2.836 -9.935 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.611 -3.831 -8.912 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.816 -1.692 -8.626 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.184 -2.641 -7.260 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.158 -0.863 -7.195 1.00 0.00 H new ATOM 82 N CYS A 9 -8.637 -1.883 -8.844 1.00 0.00 N ATOM 83 CA CYS A 9 -7.400 -1.403 -9.448 1.00 0.00 C ATOM 84 C CYS A 9 -7.590 -0.010 -10.041 1.00 0.00 C ATOM 85 O CYS A 9 -8.709 0.498 -10.117 1.00 0.00 O ATOM 86 CB CYS A 9 -6.929 -2.371 -10.534 1.00 0.00 C ATOM 87 SG CYS A 9 -5.154 -2.242 -10.927 1.00 0.00 S ATOM 0 H CYS A 9 -8.933 -2.805 -9.166 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.642 -1.347 -8.667 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.147 -3.391 -10.216 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.505 -2.190 -11.441 1.00 0.00 H new ATOM 92 N THR A 10 -6.488 0.604 -10.460 1.00 0.00 N ATOM 93 CA THR A 10 -6.531 1.938 -11.046 1.00 0.00 C ATOM 94 C THR A 10 -6.017 1.927 -12.480 1.00 0.00 C ATOM 95 O THR A 10 -6.161 2.908 -13.209 1.00 0.00 O ATOM 96 CB THR A 10 -5.700 2.940 -10.222 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.101 2.897 -8.848 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.869 4.354 -10.760 1.00 0.00 C ATOM 0 H THR A 10 -5.554 0.198 -10.404 1.00 0.00 H new ATOM 0 HA THR A 10 -7.575 2.251 -11.041 1.00 0.00 H new ATOM 0 HB THR A 10 -4.650 2.660 -10.302 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.816 2.048 -8.450 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.273 5.044 -10.163 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.536 4.391 -11.797 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.919 4.641 -10.706 1.00 0.00 H new ATOM 106 N ILE A 11 -5.417 0.810 -12.880 1.00 0.00 N ATOM 107 CA ILE A 11 -4.883 0.671 -14.229 1.00 0.00 C ATOM 108 C ILE A 11 -5.856 -0.080 -15.131 1.00 0.00 C ATOM 109 O ILE A 11 -6.177 0.373 -16.230 1.00 0.00 O ATOM 110 CB ILE A 11 -3.531 -0.066 -14.226 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.517 0.686 -13.361 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.010 -0.223 -15.646 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.629 0.370 -11.886 1.00 0.00 C ATOM 0 H ILE A 11 -5.289 -0.011 -12.289 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.737 1.680 -14.616 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.677 -1.059 -13.801 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.510 0.443 -13.701 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.652 1.758 -13.506 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.054 -0.746 -15.627 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.726 -0.797 -16.235 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.877 0.761 -16.096 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.880 0.938 -11.334 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.624 0.640 -11.531 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.464 -0.696 -11.729 1.00 0.00 H new ATOM 125 N CYS A 12 -6.326 -1.230 -14.658 1.00 0.00 N ATOM 126 CA CYS A 12 -7.265 -2.044 -15.420 1.00 0.00 C ATOM 127 C CYS A 12 -8.657 -1.994 -14.799 1.00 0.00 C ATOM 128 O CYS A 12 -9.639 -2.402 -15.419 1.00 0.00 O ATOM 129 CB CYS A 12 -6.776 -3.492 -15.490 1.00 0.00 C ATOM 130 SG CYS A 12 -6.644 -4.311 -13.867 1.00 0.00 S ATOM 0 H CYS A 12 -6.071 -1.619 -13.750 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.323 -1.638 -16.430 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.457 -4.064 -16.120 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.800 -3.512 -15.976 1.00 0.00 H new ATOM 135 N GLN A 13 -8.733 -1.491 -13.571 1.00 0.00 N ATOM 136 CA GLN A 13 -10.005 -1.388 -12.865 1.00 0.00 C ATOM 137 C GLN A 13 -10.615 -2.768 -12.639 1.00 0.00 C ATOM 138 O GLN A 13 -11.787 -2.995 -12.937 1.00 0.00 O ATOM 139 CB GLN A 13 -10.980 -0.511 -13.653 1.00 0.00 C ATOM 140 CG GLN A 13 -10.723 0.979 -13.491 1.00 0.00 C ATOM 141 CD GLN A 13 -11.064 1.483 -12.103 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.497 0.717 -11.241 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.870 2.777 -11.878 1.00 0.00 N ATOM 0 H GLN A 13 -7.929 -1.149 -13.045 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.817 -0.929 -11.894 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.916 -0.770 -14.710 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.997 -0.733 -13.331 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.674 1.188 -13.702 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.311 1.527 -14.227 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.509 3.375 -12.621 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.082 3.173 -10.962 1.00 0.00 H new ATOM 152 N GLU A 14 -9.811 -3.685 -12.109 1.00 0.00 N ATOM 153 CA GLU A 14 -10.272 -5.043 -11.844 1.00 0.00 C ATOM 154 C GLU A 14 -10.069 -5.409 -10.377 1.00 0.00 C ATOM 155 O GLU A 14 -9.027 -5.115 -9.792 1.00 0.00 O ATOM 156 CB GLU A 14 -9.532 -6.040 -12.738 1.00 0.00 C ATOM 157 CG GLU A 14 -10.053 -6.082 -14.165 1.00 0.00 C ATOM 158 CD GLU A 14 -11.449 -6.665 -14.259 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.769 -7.574 -13.465 1.00 0.00 O ATOM 160 OE2 GLU A 14 -12.223 -6.212 -15.129 1.00 0.00 O ATOM 0 H GLU A 14 -8.838 -3.512 -11.855 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.338 -5.088 -12.068 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.473 -5.784 -12.754 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.612 -7.036 -12.301 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.056 -5.073 -14.576 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.374 -6.674 -14.779 1.00 0.00 H new ATOM 167 N GLU A 15 -11.073 -6.053 -9.789 1.00 0.00 N ATOM 168 CA GLU A 15 -11.004 -6.458 -8.390 1.00 0.00 C ATOM 169 C GLU A 15 -10.241 -7.771 -8.241 1.00 0.00 C ATOM 170 O GLU A 15 -9.529 -7.979 -7.258 1.00 0.00 O ATOM 171 CB GLU A 15 -12.412 -6.606 -7.809 1.00 0.00 C ATOM 172 CG GLU A 15 -13.112 -5.279 -7.565 1.00 0.00 C ATOM 173 CD GLU A 15 -13.931 -4.824 -8.757 1.00 0.00 C ATOM 174 OE1 GLU A 15 -13.606 -5.231 -9.892 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.898 -4.059 -8.555 1.00 0.00 O ATOM 0 H GLU A 15 -11.942 -6.305 -10.259 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.471 -5.683 -7.840 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.016 -7.206 -8.490 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.352 -7.154 -6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.763 -5.370 -6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.368 -4.518 -7.328 1.00 0.00 H new ATOM 182 N TYR A 16 -10.394 -8.653 -9.222 1.00 0.00 N ATOM 183 CA TYR A 16 -9.722 -9.946 -9.199 1.00 0.00 C ATOM 184 C TYR A 16 -8.262 -9.794 -8.785 1.00 0.00 C ATOM 185 O TYR A 16 -7.535 -8.960 -9.325 1.00 0.00 O ATOM 186 CB TYR A 16 -9.808 -10.613 -10.573 1.00 0.00 C ATOM 187 CG TYR A 16 -8.617 -10.328 -11.460 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.360 -10.835 -11.153 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.748 -9.551 -12.604 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.269 -10.576 -11.960 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.663 -9.289 -13.418 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.426 -9.803 -13.091 1.00 0.00 C ATOM 193 OH TYR A 16 -5.342 -9.543 -13.898 1.00 0.00 O ATOM 0 H TYR A 16 -10.978 -8.496 -10.043 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.225 -10.575 -8.465 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.901 -11.691 -10.439 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.714 -10.275 -11.076 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.234 -11.442 -10.269 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.715 -9.145 -12.862 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.299 -10.977 -11.706 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.783 -8.685 -14.305 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.623 -8.985 -14.653 1.00 0.00 H new ATOM 203 N SER A 17 -7.838 -10.608 -7.824 1.00 0.00 N ATOM 204 CA SER A 17 -6.465 -10.563 -7.334 1.00 0.00 C ATOM 205 C SER A 17 -5.940 -11.969 -7.060 1.00 0.00 C ATOM 206 O SER A 17 -6.606 -12.777 -6.413 1.00 0.00 O ATOM 207 CB SER A 17 -6.383 -9.719 -6.060 1.00 0.00 C ATOM 208 OG SER A 17 -7.014 -10.373 -4.973 1.00 0.00 O ATOM 0 H SER A 17 -8.425 -11.307 -7.369 1.00 0.00 H new ATOM 0 HA SER A 17 -5.845 -10.106 -8.105 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.339 -9.525 -5.815 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.855 -8.751 -6.230 1.00 0.00 H new ATOM 0 HG SER A 17 -6.946 -9.814 -4.171 1.00 0.00 H new ATOM 214 N GLU A 18 -4.741 -12.254 -7.559 1.00 0.00 N ATOM 215 CA GLU A 18 -4.126 -13.562 -7.369 1.00 0.00 C ATOM 216 C GLU A 18 -2.621 -13.496 -7.610 1.00 0.00 C ATOM 217 O GLU A 18 -2.171 -13.166 -8.707 1.00 0.00 O ATOM 218 CB GLU A 18 -4.760 -14.589 -8.310 1.00 0.00 C ATOM 219 CG GLU A 18 -4.145 -15.974 -8.202 1.00 0.00 C ATOM 220 CD GLU A 18 -4.686 -16.764 -7.026 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.923 -16.802 -6.857 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.874 -17.343 -6.275 1.00 0.00 O ATOM 0 H GLU A 18 -4.177 -11.597 -8.098 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.298 -13.870 -6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.826 -14.656 -8.095 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.663 -14.237 -9.337 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.336 -16.525 -9.123 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.063 -15.880 -8.105 1.00 0.00 H new ATOM 229 N ALA A 19 -1.848 -13.813 -6.577 1.00 0.00 N ATOM 230 CA ALA A 19 -0.394 -13.792 -6.676 1.00 0.00 C ATOM 231 C ALA A 19 0.096 -14.729 -7.775 1.00 0.00 C ATOM 232 O ALA A 19 -0.578 -15.688 -8.152 1.00 0.00 O ATOM 233 CB ALA A 19 0.232 -14.169 -5.341 1.00 0.00 C ATOM 0 H ALA A 19 -2.204 -14.088 -5.662 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.088 -12.779 -6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.318 -14.149 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.083 -13.457 -4.578 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.091 -15.171 -5.058 1.00 0.00 H new ATOM 239 N PRO A 20 1.296 -14.446 -8.304 1.00 0.00 N ATOM 240 CA PRO A 20 2.106 -13.306 -7.864 1.00 0.00 C ATOM 241 C PRO A 20 1.499 -11.970 -8.278 1.00 0.00 C ATOM 242 O PRO A 20 2.042 -10.910 -7.970 1.00 0.00 O ATOM 243 CB PRO A 20 3.444 -13.528 -8.573 1.00 0.00 C ATOM 244 CG PRO A 20 3.106 -14.340 -9.776 1.00 0.00 C ATOM 245 CD PRO A 20 1.953 -15.217 -9.373 1.00 0.00 C ATOM 0 HA PRO A 20 2.186 -13.257 -6.778 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.906 -12.581 -8.852 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.151 -14.050 -7.929 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.835 -13.700 -10.615 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.959 -14.939 -10.095 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.278 -15.402 -10.208 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.293 -16.189 -9.017 1.00 0.00 H new ATOM 253 N ASN A 21 0.371 -12.029 -8.978 1.00 0.00 N ATOM 254 CA ASN A 21 -0.309 -10.822 -9.434 1.00 0.00 C ATOM 255 C ASN A 21 -1.364 -10.377 -8.425 1.00 0.00 C ATOM 256 O ASN A 21 -2.507 -10.102 -8.788 1.00 0.00 O ATOM 257 CB ASN A 21 -0.961 -11.063 -10.797 1.00 0.00 C ATOM 258 CG ASN A 21 -1.452 -9.780 -11.439 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.092 -8.682 -11.012 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.278 -9.912 -12.470 1.00 0.00 N ATOM 0 H ASN A 21 -0.091 -12.899 -9.242 1.00 0.00 H new ATOM 0 HA ASN A 21 0.434 -10.030 -9.529 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.243 -11.546 -11.460 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.798 -11.751 -10.679 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.641 -9.084 -12.942 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.550 -10.842 -12.790 1.00 0.00 H new ATOM 267 N GLU A 22 -0.970 -10.309 -7.157 1.00 0.00 N ATOM 268 CA GLU A 22 -1.882 -9.898 -6.096 1.00 0.00 C ATOM 269 C GLU A 22 -2.189 -8.407 -6.190 1.00 0.00 C ATOM 270 O GLU A 22 -1.618 -7.695 -7.016 1.00 0.00 O ATOM 271 CB GLU A 22 -1.283 -10.221 -4.726 1.00 0.00 C ATOM 272 CG GLU A 22 -1.689 -11.584 -4.190 1.00 0.00 C ATOM 273 CD GLU A 22 -1.003 -11.925 -2.882 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.245 -11.894 -2.839 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.714 -12.221 -1.899 1.00 0.00 O ATOM 0 H GLU A 22 -0.027 -10.533 -6.840 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.813 -10.451 -6.217 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.196 -10.176 -4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.590 -9.454 -4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.769 -11.606 -4.046 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.450 -12.347 -4.931 1.00 0.00 H new ATOM 282 N MET A 23 -3.097 -7.941 -5.339 1.00 0.00 N ATOM 283 CA MET A 23 -3.480 -6.534 -5.325 1.00 0.00 C ATOM 284 C MET A 23 -2.876 -5.817 -4.122 1.00 0.00 C ATOM 285 O MET A 23 -2.812 -6.371 -3.024 1.00 0.00 O ATOM 286 CB MET A 23 -5.004 -6.398 -5.302 1.00 0.00 C ATOM 287 CG MET A 23 -5.485 -4.962 -5.167 1.00 0.00 C ATOM 288 SD MET A 23 -7.246 -4.785 -5.507 1.00 0.00 S ATOM 289 CE MET A 23 -7.235 -4.654 -7.293 1.00 0.00 C ATOM 0 H MET A 23 -3.581 -8.517 -4.650 1.00 0.00 H new ATOM 0 HA MET A 23 -3.094 -6.070 -6.233 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.412 -6.824 -6.218 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.400 -6.985 -4.473 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.276 -4.606 -4.158 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.921 -4.328 -5.852 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.716 -3.723 -7.593 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.206 -4.662 -7.652 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.776 -5.497 -7.723 1.00 0.00 H new ATOM 299 N VAL A 24 -2.434 -4.582 -4.335 1.00 0.00 N ATOM 300 CA VAL A 24 -1.835 -3.789 -3.267 1.00 0.00 C ATOM 301 C VAL A 24 -2.461 -2.401 -3.197 1.00 0.00 C ATOM 302 O VAL A 24 -2.402 -1.633 -4.158 1.00 0.00 O ATOM 303 CB VAL A 24 -0.314 -3.646 -3.460 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.289 -2.805 -2.344 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.346 -5.015 -3.523 1.00 0.00 C ATOM 0 H VAL A 24 -2.479 -4.108 -5.237 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.027 -4.318 -2.333 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.131 -3.136 -4.406 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.364 -2.715 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.163 -1.813 -2.351 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.098 -3.284 -1.384 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.421 -4.895 -3.660 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.156 -5.553 -2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.065 -5.579 -4.360 1.00 0.00 H new ATOM 315 N ILE A 25 -3.059 -2.085 -2.053 1.00 0.00 N ATOM 316 CA ILE A 25 -3.695 -0.788 -1.857 1.00 0.00 C ATOM 317 C ILE A 25 -2.718 0.217 -1.255 1.00 0.00 C ATOM 318 O ILE A 25 -1.929 -0.119 -0.372 1.00 0.00 O ATOM 319 CB ILE A 25 -4.929 -0.898 -0.942 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.903 -1.944 -1.488 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.614 0.454 -0.812 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.466 -1.595 -2.848 1.00 0.00 C ATOM 0 H ILE A 25 -3.116 -2.709 -1.248 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.012 -0.440 -2.840 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.602 -1.214 0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.393 -2.905 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.726 -2.065 -0.783 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.484 0.360 -0.162 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.918 1.175 -0.384 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.932 0.797 -1.797 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.148 -2.381 -3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.005 -0.649 -2.787 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.651 -1.503 -3.566 1.00 0.00 H new ATOM 334 N CYS A 26 -2.777 1.454 -1.738 1.00 0.00 N ATOM 335 CA CYS A 26 -1.900 2.510 -1.248 1.00 0.00 C ATOM 336 C CYS A 26 -2.395 3.051 0.090 1.00 0.00 C ATOM 337 O CYS A 26 -3.599 3.111 0.340 1.00 0.00 O ATOM 338 CB CYS A 26 -1.814 3.645 -2.270 1.00 0.00 C ATOM 339 SG CYS A 26 -0.746 5.028 -1.756 1.00 0.00 S ATOM 0 H CYS A 26 -3.424 1.749 -2.469 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.907 2.085 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.442 3.243 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.818 4.026 -2.460 1.00 0.00 H new ATOM 344 N ASP A 27 -1.458 3.445 0.945 1.00 0.00 N ATOM 345 CA ASP A 27 -1.799 3.983 2.257 1.00 0.00 C ATOM 346 C ASP A 27 -2.190 5.454 2.157 1.00 0.00 C ATOM 347 O ASP A 27 -3.102 5.913 2.845 1.00 0.00 O ATOM 348 CB ASP A 27 -0.621 3.820 3.220 1.00 0.00 C ATOM 349 CG ASP A 27 -1.059 3.792 4.671 1.00 0.00 C ATOM 350 OD1 ASP A 27 -2.178 3.309 4.944 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.282 4.251 5.534 1.00 0.00 O ATOM 0 H ASP A 27 -0.457 3.402 0.754 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.653 3.424 2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.089 2.898 2.986 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.082 4.640 3.071 1.00 0.00 H new ATOM 356 N LYS A 28 -1.494 6.188 1.295 1.00 0.00 N ATOM 357 CA LYS A 28 -1.768 7.607 1.103 1.00 0.00 C ATOM 358 C LYS A 28 -3.071 7.811 0.336 1.00 0.00 C ATOM 359 O LYS A 28 -4.091 8.189 0.913 1.00 0.00 O ATOM 360 CB LYS A 28 -0.613 8.274 0.353 1.00 0.00 C ATOM 361 CG LYS A 28 -0.803 9.766 0.145 1.00 0.00 C ATOM 362 CD LYS A 28 0.524 10.506 0.163 1.00 0.00 C ATOM 363 CE LYS A 28 0.367 11.943 -0.308 1.00 0.00 C ATOM 364 NZ LYS A 28 1.674 12.656 -0.358 1.00 0.00 N ATOM 0 H LYS A 28 -0.736 5.823 0.718 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.869 8.068 2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.312 8.108 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.495 7.793 -0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.305 9.940 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.452 10.163 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.934 10.496 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.239 9.988 -0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.090 11.953 -1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.310 12.473 0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.525 13.632 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.099 12.669 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.312 12.165 -1.016 1.00 0.00 H new ATOM 378 N CYS A 29 -3.031 7.557 -0.968 1.00 0.00 N ATOM 379 CA CYS A 29 -4.207 7.711 -1.814 1.00 0.00 C ATOM 380 C CYS A 29 -5.326 6.776 -1.366 1.00 0.00 C ATOM 381 O CYS A 29 -6.378 7.222 -0.910 1.00 0.00 O ATOM 382 CB CYS A 29 -3.850 7.434 -3.276 1.00 0.00 C ATOM 383 SG CYS A 29 -2.228 8.090 -3.782 1.00 0.00 S ATOM 0 H CYS A 29 -2.195 7.243 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.558 8.739 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.863 6.357 -3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.620 7.866 -3.915 1.00 0.00 H new ATOM 388 N GLY A 30 -5.091 5.474 -1.499 1.00 0.00 N ATOM 389 CA GLY A 30 -6.087 4.495 -1.104 1.00 0.00 C ATOM 390 C GLY A 30 -6.608 3.691 -2.278 1.00 0.00 C ATOM 391 O GLY A 30 -7.749 3.230 -2.266 1.00 0.00 O ATOM 0 H GLY A 30 -4.228 5.080 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.654 3.818 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.920 5.004 -0.618 1.00 0.00 H new ATOM 395 N GLN A 31 -5.770 3.523 -3.296 1.00 0.00 N ATOM 396 CA GLN A 31 -6.154 2.770 -4.485 1.00 0.00 C ATOM 397 C GLN A 31 -5.324 1.497 -4.615 1.00 0.00 C ATOM 398 O GLN A 31 -4.243 1.387 -4.039 1.00 0.00 O ATOM 399 CB GLN A 31 -5.985 3.633 -5.737 1.00 0.00 C ATOM 400 CG GLN A 31 -6.892 4.853 -5.762 1.00 0.00 C ATOM 401 CD GLN A 31 -7.223 5.305 -7.171 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.227 4.888 -7.749 1.00 0.00 O ATOM 403 NE2 GLN A 31 -6.378 6.162 -7.731 1.00 0.00 N ATOM 0 H GLN A 31 -4.822 3.898 -3.322 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.202 2.489 -4.384 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.948 3.960 -5.805 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.185 3.023 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.816 4.625 -5.231 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.410 5.671 -5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.558 6.481 -7.215 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.549 6.502 -8.678 1.00 0.00 H new ATOM 412 N GLY A 32 -5.839 0.536 -5.375 1.00 0.00 N ATOM 413 CA GLY A 32 -5.133 -0.718 -5.566 1.00 0.00 C ATOM 414 C GLY A 32 -4.367 -0.758 -6.874 1.00 0.00 C ATOM 415 O GLY A 32 -4.790 -0.167 -7.868 1.00 0.00 O ATOM 0 H GLY A 32 -6.733 0.603 -5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.441 -0.872 -4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.847 -1.541 -5.541 1.00 0.00 H new ATOM 419 N TYR A 33 -3.237 -1.456 -6.874 1.00 0.00 N ATOM 420 CA TYR A 33 -2.408 -1.568 -8.069 1.00 0.00 C ATOM 421 C TYR A 33 -1.831 -2.974 -8.202 1.00 0.00 C ATOM 422 O TYR A 33 -0.917 -3.355 -7.469 1.00 0.00 O ATOM 423 CB TYR A 33 -1.275 -0.541 -8.026 1.00 0.00 C ATOM 424 CG TYR A 33 -1.756 0.889 -7.931 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.315 1.377 -6.756 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.654 1.751 -9.015 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.757 2.683 -6.664 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.092 3.059 -8.932 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.643 3.520 -7.754 1.00 0.00 C ATOM 430 OH TYR A 33 -3.082 4.821 -7.668 1.00 0.00 O ATOM 0 H TYR A 33 -2.874 -1.953 -6.060 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.037 -1.370 -8.937 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.633 -0.757 -7.172 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.663 -0.651 -8.921 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.406 0.724 -5.900 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.225 1.393 -9.939 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.189 3.046 -5.743 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.004 3.717 -9.784 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.928 5.275 -8.523 1.00 0.00 H new ATOM 440 N HIS A 34 -2.372 -3.742 -9.143 1.00 0.00 N ATOM 441 CA HIS A 34 -1.911 -5.106 -9.374 1.00 0.00 C ATOM 442 C HIS A 34 -0.408 -5.135 -9.635 1.00 0.00 C ATOM 443 O HIS A 34 0.123 -4.287 -10.352 1.00 0.00 O ATOM 444 CB HIS A 34 -2.657 -5.726 -10.556 1.00 0.00 C ATOM 445 CG HIS A 34 -4.117 -5.938 -10.297 1.00 0.00 C ATOM 446 ND1 HIS A 34 -5.102 -5.557 -11.184 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.757 -6.498 -9.244 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.285 -5.872 -10.687 1.00 0.00 C ATOM 449 NE2 HIS A 34 -6.103 -6.444 -9.511 1.00 0.00 N ATOM 0 H HIS A 34 -3.129 -3.443 -9.757 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.118 -5.689 -8.477 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.541 -5.081 -11.427 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.197 -6.683 -10.804 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.295 -6.910 -8.359 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.238 -5.692 -11.162 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.843 -6.790 -8.900 1.00 0.00 H new ATOM 457 N GLN A 35 0.271 -6.115 -9.048 1.00 0.00 N ATOM 458 CA GLN A 35 1.713 -6.252 -9.216 1.00 0.00 C ATOM 459 C GLN A 35 2.091 -6.256 -10.694 1.00 0.00 C ATOM 460 O GLN A 35 3.209 -5.893 -11.060 1.00 0.00 O ATOM 461 CB GLN A 35 2.206 -7.537 -8.548 1.00 0.00 C ATOM 462 CG GLN A 35 1.978 -7.568 -7.046 1.00 0.00 C ATOM 463 CD GLN A 35 2.668 -8.739 -6.375 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.028 -9.551 -5.705 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.981 -8.834 -6.551 1.00 0.00 N ATOM 0 H GLN A 35 -0.154 -6.826 -8.452 1.00 0.00 H new ATOM 0 HA GLN A 35 2.192 -5.396 -8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.700 -8.389 -9.001 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.271 -7.655 -8.748 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.341 -6.638 -6.608 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.908 -7.619 -6.846 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.472 -8.139 -7.114 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.499 -9.602 -6.123 1.00 0.00 H new ATOM 474 N LEU A 36 1.152 -6.669 -11.538 1.00 0.00 N ATOM 475 CA LEU A 36 1.386 -6.720 -12.977 1.00 0.00 C ATOM 476 C LEU A 36 1.029 -5.391 -13.635 1.00 0.00 C ATOM 477 O LEU A 36 1.470 -5.097 -14.746 1.00 0.00 O ATOM 478 CB LEU A 36 0.569 -7.850 -13.606 1.00 0.00 C ATOM 479 CG LEU A 36 1.077 -9.269 -13.350 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.209 -10.286 -14.076 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.530 -9.401 -13.780 1.00 0.00 C ATOM 0 H LEU A 36 0.222 -6.973 -11.251 1.00 0.00 H new ATOM 0 HA LEU A 36 2.446 -6.911 -13.141 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.454 -7.780 -13.237 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.531 -7.688 -14.683 1.00 0.00 H new ATOM 0 HG LEU A 36 1.016 -9.469 -12.280 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.586 -11.290 -13.882 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.818 -10.209 -13.719 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.237 -10.089 -15.148 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.875 -10.418 -13.590 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.616 -9.181 -14.844 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.142 -8.699 -13.214 1.00 0.00 H new ATOM 493 N CYS A 37 0.228 -4.589 -12.940 1.00 0.00 N ATOM 494 CA CYS A 37 -0.187 -3.290 -13.454 1.00 0.00 C ATOM 495 C CYS A 37 0.796 -2.200 -13.038 1.00 0.00 C ATOM 496 O CYS A 37 1.287 -1.440 -13.873 1.00 0.00 O ATOM 497 CB CYS A 37 -1.591 -2.945 -12.953 1.00 0.00 C ATOM 498 SG CYS A 37 -2.918 -3.930 -13.719 1.00 0.00 S ATOM 0 H CYS A 37 -0.146 -4.817 -12.019 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.200 -3.346 -14.543 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.625 -3.088 -11.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.783 -1.889 -13.141 1.00 0.00 H new ATOM 503 N HIS A 38 1.080 -2.130 -11.741 1.00 0.00 N ATOM 504 CA HIS A 38 2.005 -1.134 -11.214 1.00 0.00 C ATOM 505 C HIS A 38 3.376 -1.266 -11.869 1.00 0.00 C ATOM 506 O HIS A 38 3.900 -2.370 -12.024 1.00 0.00 O ATOM 507 CB HIS A 38 2.136 -1.281 -9.697 1.00 0.00 C ATOM 508 CG HIS A 38 2.837 -0.132 -9.042 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.207 0.021 -9.056 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.349 0.926 -8.353 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.533 1.121 -8.402 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.423 1.690 -7.965 1.00 0.00 N ATOM 0 H HIS A 38 0.683 -2.751 -11.036 1.00 0.00 H new ATOM 0 HA HIS A 38 1.606 -0.146 -11.443 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.141 -1.384 -9.263 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.678 -2.201 -9.475 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.866 -0.616 -9.502 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.309 1.131 -8.147 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.536 1.492 -8.250 1.00 0.00 H new ATOM 520 N THR A 39 3.954 -0.132 -12.255 1.00 0.00 N ATOM 521 CA THR A 39 5.263 -0.120 -12.895 1.00 0.00 C ATOM 522 C THR A 39 6.245 0.755 -12.124 1.00 0.00 C ATOM 523 O THR A 39 6.014 1.944 -11.904 1.00 0.00 O ATOM 524 CB THR A 39 5.173 0.386 -14.347 1.00 0.00 C ATOM 525 OG1 THR A 39 4.217 -0.390 -15.079 1.00 0.00 O ATOM 526 CG2 THR A 39 6.529 0.307 -15.033 1.00 0.00 C ATOM 0 H THR A 39 3.535 0.790 -12.135 1.00 0.00 H new ATOM 0 HA THR A 39 5.623 -1.149 -12.898 1.00 0.00 H new ATOM 0 HB THR A 39 4.854 1.428 -14.325 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.165 -0.060 -16.000 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.440 0.670 -16.057 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.247 0.922 -14.491 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.872 -0.728 -15.043 1.00 0.00 H new ATOM 534 N PRO A 40 7.368 0.155 -11.703 1.00 0.00 N ATOM 535 CA PRO A 40 7.654 -1.260 -11.959 1.00 0.00 C ATOM 536 C PRO A 40 6.743 -2.188 -11.163 1.00 0.00 C ATOM 537 O PRO A 40 6.032 -1.751 -10.257 1.00 0.00 O ATOM 538 CB PRO A 40 9.107 -1.416 -11.504 1.00 0.00 C ATOM 539 CG PRO A 40 9.307 -0.337 -10.497 1.00 0.00 C ATOM 540 CD PRO A 40 8.446 0.812 -10.945 1.00 0.00 C ATOM 0 HA PRO A 40 7.489 -1.527 -13.003 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.282 -2.400 -11.070 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.797 -1.309 -12.341 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.020 -0.675 -9.501 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.355 -0.042 -10.444 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.056 1.376 -10.098 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.003 1.514 -11.565 1.00 0.00 H new ATOM 548 N HIS A 41 6.771 -3.473 -11.504 1.00 0.00 N ATOM 549 CA HIS A 41 5.948 -4.464 -10.819 1.00 0.00 C ATOM 550 C HIS A 41 6.297 -4.528 -9.336 1.00 0.00 C ATOM 551 O HIS A 41 7.425 -4.857 -8.968 1.00 0.00 O ATOM 552 CB HIS A 41 6.132 -5.840 -11.459 1.00 0.00 C ATOM 553 CG HIS A 41 5.955 -5.838 -12.946 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.806 -6.500 -13.806 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.017 -5.251 -13.725 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.400 -6.319 -15.050 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.316 -5.565 -15.029 1.00 0.00 N ATOM 0 H HIS A 41 7.354 -3.852 -12.250 1.00 0.00 H new ATOM 0 HA HIS A 41 4.905 -4.164 -10.915 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.128 -6.212 -11.221 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.418 -6.535 -11.017 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.188 -4.648 -13.385 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.874 -6.720 -15.934 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.787 -5.265 -15.848 1.00 0.00 H new ATOM 565 N ILE A 42 5.323 -4.212 -8.489 1.00 0.00 N ATOM 566 CA ILE A 42 5.528 -4.234 -7.046 1.00 0.00 C ATOM 567 C ILE A 42 6.085 -5.579 -6.591 1.00 0.00 C ATOM 568 O ILE A 42 5.662 -6.632 -7.069 1.00 0.00 O ATOM 569 CB ILE A 42 4.219 -3.950 -6.287 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.626 -2.612 -6.732 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.466 -3.953 -4.786 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.155 -2.466 -6.410 1.00 0.00 C ATOM 0 H ILE A 42 4.384 -3.938 -8.777 1.00 0.00 H new ATOM 0 HA ILE A 42 6.248 -3.449 -6.817 1.00 0.00 H new ATOM 0 HB ILE A 42 3.503 -4.738 -6.519 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.177 -1.802 -6.253 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.767 -2.501 -7.807 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.531 -3.751 -4.263 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.848 -4.927 -4.482 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.196 -3.183 -4.536 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.802 -1.494 -6.754 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.593 -3.254 -6.911 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.009 -2.545 -5.333 1.00 0.00 H new ATOM 584 N ASP A 43 7.036 -5.536 -5.664 1.00 0.00 N ATOM 585 CA ASP A 43 7.649 -6.751 -5.141 1.00 0.00 C ATOM 586 C ASP A 43 6.721 -7.445 -4.150 1.00 0.00 C ATOM 587 O ASP A 43 5.991 -6.791 -3.405 1.00 0.00 O ATOM 588 CB ASP A 43 8.983 -6.425 -4.468 1.00 0.00 C ATOM 589 CG ASP A 43 9.913 -7.622 -4.415 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.408 -8.764 -4.377 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.144 -7.416 -4.412 1.00 0.00 O ATOM 0 H ASP A 43 7.399 -4.673 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 43 7.828 -7.427 -5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.470 -5.614 -5.008 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.798 -6.067 -3.455 1.00 0.00 H new ATOM 596 N SER A 44 6.754 -8.774 -4.146 1.00 0.00 N ATOM 597 CA SER A 44 5.912 -9.558 -3.250 1.00 0.00 C ATOM 598 C SER A 44 6.283 -9.299 -1.792 1.00 0.00 C ATOM 599 O SER A 44 5.411 -9.129 -0.940 1.00 0.00 O ATOM 600 CB SER A 44 6.045 -11.049 -3.565 1.00 0.00 C ATOM 601 OG SER A 44 7.388 -11.480 -3.436 1.00 0.00 O ATOM 0 H SER A 44 7.355 -9.330 -4.754 1.00 0.00 H new ATOM 0 HA SER A 44 4.877 -9.253 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.409 -11.624 -2.892 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.694 -11.242 -4.579 1.00 0.00 H new ATOM 0 HG SER A 44 7.446 -12.437 -3.641 1.00 0.00 H new ATOM 607 N SER A 45 7.582 -9.271 -1.515 1.00 0.00 N ATOM 608 CA SER A 45 8.070 -9.037 -0.161 1.00 0.00 C ATOM 609 C SER A 45 7.190 -8.025 0.567 1.00 0.00 C ATOM 610 O SER A 45 6.629 -8.318 1.623 1.00 0.00 O ATOM 611 CB SER A 45 9.516 -8.540 -0.195 1.00 0.00 C ATOM 612 OG SER A 45 10.396 -9.561 -0.633 1.00 0.00 O ATOM 0 H SER A 45 8.316 -9.407 -2.210 1.00 0.00 H new ATOM 0 HA SER A 45 8.031 -9.982 0.380 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.593 -7.680 -0.860 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.811 -8.202 0.798 1.00 0.00 H new ATOM 0 HG SER A 45 11.314 -9.218 -0.648 1.00 0.00 H new ATOM 618 N VAL A 46 7.073 -6.832 -0.007 1.00 0.00 N ATOM 619 CA VAL A 46 6.260 -5.775 0.584 1.00 0.00 C ATOM 620 C VAL A 46 4.906 -6.311 1.035 1.00 0.00 C ATOM 621 O VAL A 46 4.479 -6.074 2.166 1.00 0.00 O ATOM 622 CB VAL A 46 6.038 -4.617 -0.406 1.00 0.00 C ATOM 623 CG1 VAL A 46 5.166 -3.539 0.219 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.371 -4.040 -0.859 1.00 0.00 C ATOM 0 H VAL A 46 7.531 -6.573 -0.881 1.00 0.00 H new ATOM 0 HA VAL A 46 6.807 -5.402 1.450 1.00 0.00 H new ATOM 0 HB VAL A 46 5.520 -5.006 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.020 -2.729 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.199 -3.964 0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.653 -3.150 1.113 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.195 -3.223 -1.558 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.918 -3.666 0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.956 -4.818 -1.350 1.00 0.00 H new ATOM 634 N ILE A 47 4.235 -7.034 0.145 1.00 0.00 N ATOM 635 CA ILE A 47 2.930 -7.604 0.452 1.00 0.00 C ATOM 636 C ILE A 47 3.003 -8.519 1.671 1.00 0.00 C ATOM 637 O ILE A 47 2.379 -8.252 2.698 1.00 0.00 O ATOM 638 CB ILE A 47 2.369 -8.401 -0.740 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.161 -7.480 -1.944 1.00 0.00 C ATOM 640 CG2 ILE A 47 1.063 -9.081 -0.355 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.919 -8.224 -3.239 1.00 0.00 C ATOM 0 H ILE A 47 4.574 -7.239 -0.795 1.00 0.00 H new ATOM 0 HA ILE A 47 2.263 -6.769 0.666 1.00 0.00 H new ATOM 0 HB ILE A 47 3.090 -9.171 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.313 -6.824 -1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.037 -6.842 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.679 -9.640 -1.208 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.239 -9.763 0.477 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.334 -8.327 -0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.780 -7.508 -4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.777 -8.859 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.026 -8.841 -3.143 1.00 0.00 H new ATOM 653 N ASP A 48 3.769 -9.597 1.550 1.00 0.00 N ATOM 654 CA ASP A 48 3.927 -10.550 2.642 1.00 0.00 C ATOM 655 C ASP A 48 4.059 -9.827 3.979 1.00 0.00 C ATOM 656 O ASP A 48 3.481 -10.245 4.982 1.00 0.00 O ATOM 657 CB ASP A 48 5.152 -11.434 2.403 1.00 0.00 C ATOM 658 CG ASP A 48 4.815 -12.691 1.626 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.764 -12.623 0.380 1.00 0.00 O ATOM 660 OD2 ASP A 48 4.604 -13.744 2.263 1.00 0.00 O ATOM 0 H ASP A 48 4.291 -9.833 0.706 1.00 0.00 H new ATOM 0 HA ASP A 48 3.037 -11.178 2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.906 -10.865 1.859 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.590 -11.710 3.362 1.00 0.00 H new ATOM 665 N SER A 49 4.825 -8.740 3.985 1.00 0.00 N ATOM 666 CA SER A 49 5.037 -7.962 5.200 1.00 0.00 C ATOM 667 C SER A 49 3.809 -7.116 5.524 1.00 0.00 C ATOM 668 O SER A 49 2.985 -6.838 4.653 1.00 0.00 O ATOM 669 CB SER A 49 6.265 -7.062 5.047 1.00 0.00 C ATOM 670 OG SER A 49 6.897 -6.845 6.296 1.00 0.00 O ATOM 0 H SER A 49 5.309 -8.379 3.163 1.00 0.00 H new ATOM 0 HA SER A 49 5.205 -8.657 6.023 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.971 -7.519 4.353 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.968 -6.106 4.615 1.00 0.00 H new ATOM 0 HG SER A 49 7.679 -6.268 6.171 1.00 0.00 H new ATOM 676 N ASP A 50 3.695 -6.709 6.784 1.00 0.00 N ATOM 677 CA ASP A 50 2.570 -5.893 7.225 1.00 0.00 C ATOM 678 C ASP A 50 2.920 -4.409 7.171 1.00 0.00 C ATOM 679 O ASP A 50 2.395 -3.610 7.945 1.00 0.00 O ATOM 680 CB ASP A 50 2.157 -6.281 8.645 1.00 0.00 C ATOM 681 CG ASP A 50 3.243 -5.993 9.663 1.00 0.00 C ATOM 682 OD1 ASP A 50 4.076 -5.099 9.405 1.00 0.00 O ATOM 683 OD2 ASP A 50 3.258 -6.659 10.719 1.00 0.00 O ATOM 0 H ASP A 50 4.368 -6.931 7.518 1.00 0.00 H new ATOM 0 HA ASP A 50 1.734 -6.075 6.549 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.253 -5.737 8.919 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.911 -7.342 8.671 1.00 0.00 H new ATOM 688 N GLU A 51 3.811 -4.050 6.252 1.00 0.00 N ATOM 689 CA GLU A 51 4.232 -2.662 6.100 1.00 0.00 C ATOM 690 C GLU A 51 3.319 -1.920 5.128 1.00 0.00 C ATOM 691 O GLU A 51 2.680 -2.529 4.270 1.00 0.00 O ATOM 692 CB GLU A 51 5.679 -2.596 5.608 1.00 0.00 C ATOM 693 CG GLU A 51 6.707 -2.800 6.708 1.00 0.00 C ATOM 694 CD GLU A 51 8.092 -3.095 6.166 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.530 -2.384 5.238 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.738 -4.036 6.672 1.00 0.00 O ATOM 0 H GLU A 51 4.255 -4.700 5.603 1.00 0.00 H new ATOM 0 HA GLU A 51 4.165 -2.180 7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.827 -3.354 4.839 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.850 -1.628 5.138 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.748 -1.907 7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.389 -3.622 7.349 1.00 0.00 H new ATOM 703 N LYS A 52 3.262 -0.600 5.271 1.00 0.00 N ATOM 704 CA LYS A 52 2.428 0.228 4.407 1.00 0.00 C ATOM 705 C LYS A 52 3.135 0.521 3.087 1.00 0.00 C ATOM 706 O LYS A 52 4.209 1.123 3.068 1.00 0.00 O ATOM 707 CB LYS A 52 2.073 1.540 5.111 1.00 0.00 C ATOM 708 CG LYS A 52 1.055 1.376 6.225 1.00 0.00 C ATOM 709 CD LYS A 52 1.718 0.976 7.532 1.00 0.00 C ATOM 710 CE LYS A 52 2.309 2.180 8.249 1.00 0.00 C ATOM 711 NZ LYS A 52 3.235 1.775 9.343 1.00 0.00 N ATOM 0 H LYS A 52 3.783 -0.081 5.977 1.00 0.00 H new ATOM 0 HA LYS A 52 1.511 -0.322 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.982 1.979 5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.684 2.244 4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.512 2.311 6.363 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.323 0.620 5.941 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.987 0.489 8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.504 0.247 7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.844 2.803 7.532 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.504 2.788 8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.617 2.624 9.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.719 1.202 10.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.017 1.216 8.947 1.00 0.00 H new ATOM 725 N TRP A 53 2.525 0.094 1.987 1.00 0.00 N ATOM 726 CA TRP A 53 3.097 0.313 0.663 1.00 0.00 C ATOM 727 C TRP A 53 2.526 1.576 0.026 1.00 0.00 C ATOM 728 O TRP A 53 1.371 1.934 0.261 1.00 0.00 O ATOM 729 CB TRP A 53 2.827 -0.893 -0.237 1.00 0.00 C ATOM 730 CG TRP A 53 3.106 -0.628 -1.685 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.268 -0.886 -2.357 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.208 -0.052 -2.640 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.145 -0.504 -3.671 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.891 0.009 -3.870 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.893 0.416 -2.575 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.302 0.521 -5.023 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.310 0.924 -3.721 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.013 0.972 -4.932 1.00 0.00 C ATOM 0 H TRP A 53 1.636 -0.405 1.985 1.00 0.00 H new ATOM 0 HA TRP A 53 4.174 0.440 0.776 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.440 -1.730 0.096 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.786 -1.195 -0.124 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.152 -1.325 -1.920 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.870 -0.589 -4.383 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.342 0.382 -1.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.843 0.561 -5.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.705 1.290 -3.682 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.529 1.372 -5.810 1.00 0.00 H new ATOM 749 N LEU A 54 3.341 2.247 -0.780 1.00 0.00 N ATOM 750 CA LEU A 54 2.917 3.470 -1.452 1.00 0.00 C ATOM 751 C LEU A 54 2.976 3.308 -2.967 1.00 0.00 C ATOM 752 O LEU A 54 3.787 2.542 -3.489 1.00 0.00 O ATOM 753 CB LEU A 54 3.796 4.644 -1.018 1.00 0.00 C ATOM 754 CG LEU A 54 3.553 5.179 0.394 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.148 5.747 0.515 1.00 0.00 C ATOM 756 CD2 LEU A 54 3.779 4.083 1.425 1.00 0.00 C ATOM 0 H LEU A 54 4.300 1.965 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 54 1.884 3.672 -1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.839 4.338 -1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.651 5.461 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 54 4.264 5.982 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.993 6.123 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.022 6.562 -0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.420 4.964 0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.602 4.481 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.092 3.258 1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.806 3.723 1.355 1.00 0.00 H new ATOM 768 N CYS A 55 2.113 4.035 -3.669 1.00 0.00 N ATOM 769 CA CYS A 55 2.068 3.974 -5.125 1.00 0.00 C ATOM 770 C CYS A 55 3.183 4.815 -5.740 1.00 0.00 C ATOM 771 O CYS A 55 3.728 5.710 -5.093 1.00 0.00 O ATOM 772 CB CYS A 55 0.709 4.458 -5.634 1.00 0.00 C ATOM 773 SG CYS A 55 0.387 6.225 -5.328 1.00 0.00 S ATOM 0 H CYS A 55 1.435 4.673 -3.253 1.00 0.00 H new ATOM 0 HA CYS A 55 2.213 2.936 -5.425 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.646 4.268 -6.706 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.076 3.869 -5.159 1.00 0.00 H new ATOM 778 N ARG A 56 3.516 4.521 -6.992 1.00 0.00 N ATOM 779 CA ARG A 56 4.566 5.249 -7.694 1.00 0.00 C ATOM 780 C ARG A 56 4.423 6.753 -7.479 1.00 0.00 C ATOM 781 O ARG A 56 5.399 7.443 -7.187 1.00 0.00 O ATOM 782 CB ARG A 56 4.524 4.931 -9.190 1.00 0.00 C ATOM 783 CG ARG A 56 5.619 5.617 -9.990 1.00 0.00 C ATOM 784 CD ARG A 56 5.982 4.822 -11.234 1.00 0.00 C ATOM 785 NE ARG A 56 6.798 5.600 -12.163 1.00 0.00 N ATOM 786 CZ ARG A 56 6.302 6.516 -12.987 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.000 6.767 -12.999 1.00 0.00 N ATOM 788 NH2 ARG A 56 7.109 7.183 -13.803 1.00 0.00 N ATOM 0 H ARG A 56 3.074 3.784 -7.541 1.00 0.00 H new ATOM 0 HA ARG A 56 5.527 4.931 -7.288 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.608 3.853 -9.326 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.554 5.228 -9.589 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.289 6.615 -10.278 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.504 5.741 -9.365 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.523 3.921 -10.943 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.070 4.498 -11.736 1.00 0.00 H new ATOM 0 HE ARG A 56 7.804 5.430 -12.180 1.00 0.00 H new ATOM 0 HH11 ARG A 56 4.376 6.256 -12.374 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.622 7.471 -13.633 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.111 6.992 -13.798 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.727 7.886 -14.435 1.00 0.00 H new ATOM 802 N GLN A 57 3.200 7.252 -7.626 1.00 0.00 N ATOM 803 CA GLN A 57 2.930 8.674 -7.448 1.00 0.00 C ATOM 804 C GLN A 57 3.446 9.162 -6.099 1.00 0.00 C ATOM 805 O GLN A 57 4.047 10.232 -6.002 1.00 0.00 O ATOM 806 CB GLN A 57 1.429 8.948 -7.563 1.00 0.00 C ATOM 807 CG GLN A 57 0.895 8.825 -8.981 1.00 0.00 C ATOM 808 CD GLN A 57 -0.587 8.507 -9.021 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.315 8.762 -8.061 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.042 7.945 -10.135 1.00 0.00 N ATOM 0 H GLN A 57 2.381 6.694 -7.868 1.00 0.00 H new ATOM 0 HA GLN A 57 3.453 9.218 -8.234 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.891 8.252 -6.919 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.222 9.952 -7.191 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.077 9.757 -9.516 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.445 8.044 -9.506 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.403 7.751 -10.906 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.030 7.707 -10.219 1.00 0.00 H new ATOM 819 N CYS A 58 3.207 8.371 -5.058 1.00 0.00 N ATOM 820 CA CYS A 58 3.647 8.722 -3.713 1.00 0.00 C ATOM 821 C CYS A 58 5.136 8.440 -3.537 1.00 0.00 C ATOM 822 O CYS A 58 5.921 9.345 -3.255 1.00 0.00 O ATOM 823 CB CYS A 58 2.842 7.942 -2.671 1.00 0.00 C ATOM 824 SG CYS A 58 1.093 8.438 -2.559 1.00 0.00 S ATOM 0 H CYS A 58 2.711 7.482 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 58 3.478 9.789 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.893 6.880 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.309 8.072 -1.695 1.00 0.00 H new ATOM 829 N VAL A 59 5.518 7.178 -3.705 1.00 0.00 N ATOM 830 CA VAL A 59 6.912 6.776 -3.566 1.00 0.00 C ATOM 831 C VAL A 59 7.838 7.741 -4.299 1.00 0.00 C ATOM 832 O VAL A 59 8.842 8.193 -3.748 1.00 0.00 O ATOM 833 CB VAL A 59 7.143 5.352 -4.106 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.610 4.969 -3.993 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.264 4.354 -3.367 1.00 0.00 C ATOM 0 H VAL A 59 4.881 6.416 -3.938 1.00 0.00 H new ATOM 0 HA VAL A 59 7.141 6.794 -2.501 1.00 0.00 H new ATOM 0 HB VAL A 59 6.868 5.333 -5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.753 3.960 -4.379 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.214 5.668 -4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.916 5.004 -2.947 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.440 3.353 -3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.506 4.373 -2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.216 4.620 -3.506 1.00 0.00 H new ATOM 845 N PHE A 60 7.493 8.054 -5.543 1.00 0.00 N ATOM 846 CA PHE A 60 8.293 8.965 -6.353 1.00 0.00 C ATOM 847 C PHE A 60 8.393 10.336 -5.689 1.00 0.00 C ATOM 848 O PHE A 60 9.456 10.956 -5.678 1.00 0.00 O ATOM 849 CB PHE A 60 7.688 9.106 -7.751 1.00 0.00 C ATOM 850 CG PHE A 60 8.625 9.718 -8.751 1.00 0.00 C ATOM 851 CD1 PHE A 60 8.824 11.089 -8.786 1.00 0.00 C ATOM 852 CD2 PHE A 60 9.308 8.923 -9.657 1.00 0.00 C ATOM 853 CE1 PHE A 60 9.685 11.655 -9.706 1.00 0.00 C ATOM 854 CE2 PHE A 60 10.172 9.484 -10.580 1.00 0.00 C ATOM 855 CZ PHE A 60 10.361 10.852 -10.603 1.00 0.00 C ATOM 0 H PHE A 60 6.664 7.690 -6.013 1.00 0.00 H new ATOM 0 HA PHE A 60 9.296 8.548 -6.440 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.382 8.122 -8.107 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.787 9.716 -7.688 1.00 0.00 H new ATOM 0 HD1 PHE A 60 8.300 11.722 -8.086 1.00 0.00 H new ATOM 0 HD2 PHE A 60 9.164 7.853 -9.642 1.00 0.00 H new ATOM 0 HE1 PHE A 60 9.829 12.725 -9.724 1.00 0.00 H new ATOM 0 HE2 PHE A 60 10.698 8.853 -11.282 1.00 0.00 H new ATOM 0 HZ PHE A 60 11.036 11.293 -11.321 1.00 0.00 H new ATOM 865 N ALA A 61 7.277 10.803 -5.138 1.00 0.00 N ATOM 866 CA ALA A 61 7.238 12.098 -4.472 1.00 0.00 C ATOM 867 C ALA A 61 7.814 12.009 -3.062 1.00 0.00 C ATOM 868 O ALA A 61 7.242 12.542 -2.111 1.00 0.00 O ATOM 869 CB ALA A 61 5.812 12.627 -4.429 1.00 0.00 C ATOM 0 H ALA A 61 6.388 10.303 -5.140 1.00 0.00 H new ATOM 0 HA ALA A 61 7.854 12.791 -5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.798 13.595 -3.929 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.434 12.738 -5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.181 11.927 -3.882 1.00 0.00 H new ATOM 875 N THR A 62 8.950 11.330 -2.934 1.00 0.00 N ATOM 876 CA THR A 62 9.602 11.168 -1.641 1.00 0.00 C ATOM 877 C THR A 62 10.621 12.276 -1.397 1.00 0.00 C ATOM 878 O THR A 62 11.823 12.079 -1.578 1.00 0.00 O ATOM 879 CB THR A 62 10.309 9.804 -1.534 1.00 0.00 C ATOM 880 OG1 THR A 62 10.937 9.676 -0.254 1.00 0.00 O ATOM 881 CG2 THR A 62 11.348 9.645 -2.633 1.00 0.00 C ATOM 0 H THR A 62 9.437 10.883 -3.711 1.00 0.00 H new ATOM 0 HA THR A 62 8.820 11.223 -0.884 1.00 0.00 H new ATOM 0 HB THR A 62 9.559 9.021 -1.649 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.383 8.805 -0.194 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.834 8.674 -2.537 1.00 0.00 H new ATOM 0 HG22 THR A 62 10.862 9.712 -3.606 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.094 10.435 -2.545 1.00 0.00 H new ATOM 889 N THR A 63 10.134 13.442 -0.984 1.00 0.00 N ATOM 890 CA THR A 63 11.002 14.581 -0.715 1.00 0.00 C ATOM 891 C THR A 63 10.545 15.341 0.524 1.00 0.00 C ATOM 892 O THR A 63 9.416 15.173 0.988 1.00 0.00 O ATOM 893 CB THR A 63 11.043 15.550 -1.912 1.00 0.00 C ATOM 894 OG1 THR A 63 9.712 15.901 -2.304 1.00 0.00 O ATOM 895 CG2 THR A 63 11.777 14.926 -3.089 1.00 0.00 C ATOM 0 H THR A 63 9.142 13.622 -0.829 1.00 0.00 H new ATOM 0 HA THR A 63 12.002 14.183 -0.544 1.00 0.00 H new ATOM 0 HB THR A 63 11.579 16.448 -1.606 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.747 16.518 -3.064 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.793 15.629 -3.922 1.00 0.00 H new ATOM 0 HG22 THR A 63 12.799 14.688 -2.795 1.00 0.00 H new ATOM 0 HG23 THR A 63 11.265 14.013 -3.394 1.00 0.00 H new ATOM 903 N THR A 64 11.428 16.179 1.059 1.00 0.00 N ATOM 904 CA THR A 64 11.115 16.965 2.245 1.00 0.00 C ATOM 905 C THR A 64 10.977 18.444 1.905 1.00 0.00 C ATOM 906 O THR A 64 11.735 18.979 1.095 1.00 0.00 O ATOM 907 CB THR A 64 12.195 16.798 3.331 1.00 0.00 C ATOM 908 OG1 THR A 64 11.876 17.606 4.469 1.00 0.00 O ATOM 909 CG2 THR A 64 13.565 17.187 2.795 1.00 0.00 C ATOM 0 H THR A 64 12.366 16.330 0.689 1.00 0.00 H new ATOM 0 HA THR A 64 10.164 16.593 2.628 1.00 0.00 H new ATOM 0 HB THR A 64 12.222 15.749 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 64 12.567 17.492 5.155 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.312 17.061 3.579 1.00 0.00 H new ATOM 0 HG22 THR A 64 13.818 16.550 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 64 13.548 18.229 2.474 1.00 0.00 H new ATOM 917 N LYS A 65 10.005 19.102 2.528 1.00 0.00 N ATOM 918 CA LYS A 65 9.768 20.521 2.293 1.00 0.00 C ATOM 919 C LYS A 65 10.705 21.377 3.140 1.00 0.00 C ATOM 920 O LYS A 65 11.128 20.966 4.221 1.00 0.00 O ATOM 921 CB LYS A 65 8.313 20.875 2.607 1.00 0.00 C ATOM 922 CG LYS A 65 7.928 22.286 2.197 1.00 0.00 C ATOM 923 CD LYS A 65 7.894 22.438 0.685 1.00 0.00 C ATOM 924 CE LYS A 65 6.946 23.547 0.257 1.00 0.00 C ATOM 925 NZ LYS A 65 5.521 23.168 0.461 1.00 0.00 N ATOM 0 H LYS A 65 9.368 18.674 3.200 1.00 0.00 H new ATOM 0 HA LYS A 65 9.967 20.728 1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 65 7.658 20.167 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 65 8.142 20.757 3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.950 22.532 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 65 8.640 22.995 2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.897 22.654 0.317 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.583 21.497 0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.166 24.452 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.112 23.781 -0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 4.912 23.781 -0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 5.382 22.176 0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 5.272 23.282 1.464 1.00 0.00 H new ATOM 939 N ARG A 66 11.023 22.568 2.643 1.00 0.00 N ATOM 940 CA ARG A 66 11.909 23.481 3.355 1.00 0.00 C ATOM 941 C ARG A 66 11.277 23.938 4.667 1.00 0.00 C ATOM 942 O ARG A 66 10.372 24.772 4.674 1.00 0.00 O ATOM 943 CB ARG A 66 12.234 24.694 2.483 1.00 0.00 C ATOM 944 CG ARG A 66 13.270 25.623 3.093 1.00 0.00 C ATOM 945 CD ARG A 66 14.681 25.092 2.894 1.00 0.00 C ATOM 946 NE ARG A 66 14.898 23.835 3.606 1.00 0.00 N ATOM 947 CZ ARG A 66 15.242 23.765 4.887 1.00 0.00 C ATOM 948 NH1 ARG A 66 15.408 24.875 5.593 1.00 0.00 N ATOM 949 NH2 ARG A 66 15.421 22.584 5.464 1.00 0.00 N ATOM 0 H ARG A 66 10.680 22.923 1.750 1.00 0.00 H new ATOM 0 HA ARG A 66 12.833 22.949 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 66 12.594 24.348 1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 66 11.318 25.255 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 66 13.185 26.611 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 66 13.072 25.741 4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 66 14.865 24.943 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 66 15.400 25.834 3.241 1.00 0.00 H new ATOM 0 HE ARG A 66 14.779 22.963 3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 66 15.271 25.785 5.152 1.00 0.00 H new ATOM 0 HH12 ARG A 66 15.672 24.819 6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 66 15.294 21.728 4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 66 15.685 22.532 6.448 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -4.920 -3.976 -12.555 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.411 6.726 -3.198 1.00 0.00 ZN