USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 317 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 175:sc= 0 (180deg=-0.0304) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -0.394 X(o=-0.39,f=-0.078) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 176:sc= -2.65 (180deg=-2.79) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.623 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -146:sc= 1.31 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.131 -9.947 -16.707 1.00 0.00 N ATOM 2 CA SER A 1 -5.434 -8.951 -15.687 1.00 0.00 C ATOM 3 C SER A 1 -4.188 -8.603 -14.879 1.00 0.00 C ATOM 4 O SER A 1 -4.230 -8.533 -13.650 1.00 0.00 O ATOM 5 CB SER A 1 -6.534 -9.463 -14.754 1.00 0.00 C ATOM 6 OG SER A 1 -6.251 -10.778 -14.308 1.00 0.00 O ATOM 0 H1 SER A 1 -6.009 -10.230 -17.187 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.471 -9.543 -17.402 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.696 -10.780 -16.261 1.00 0.00 H new ATOM 0 HA SER A 1 -5.784 -8.049 -16.189 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.628 -8.797 -13.896 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.492 -9.450 -15.274 1.00 0.00 H new ATOM 0 HG SER A 1 -6.967 -11.083 -13.712 1.00 0.00 H new ATOM 12 N HIS A 2 -3.079 -8.387 -15.578 1.00 0.00 N ATOM 13 CA HIS A 2 -1.818 -8.046 -14.927 1.00 0.00 C ATOM 14 C HIS A 2 -1.396 -6.622 -15.273 1.00 0.00 C ATOM 15 O HIS A 2 -0.235 -6.370 -15.596 1.00 0.00 O ATOM 16 CB HIS A 2 -0.724 -9.031 -15.340 1.00 0.00 C ATOM 17 CG HIS A 2 -0.661 -9.271 -16.817 1.00 0.00 C ATOM 18 ND1 HIS A 2 0.250 -8.647 -17.643 1.00 0.00 N ATOM 19 CD2 HIS A 2 -1.402 -10.075 -17.615 1.00 0.00 C ATOM 20 CE1 HIS A 2 0.066 -9.055 -18.885 1.00 0.00 C ATOM 21 NE2 HIS A 2 -0.931 -9.922 -18.896 1.00 0.00 N ATOM 0 H HIS A 2 -3.027 -8.442 -16.595 1.00 0.00 H new ATOM 0 HA HIS A 2 -1.965 -8.110 -13.849 1.00 0.00 H new ATOM 0 HB2 HIS A 2 0.240 -8.654 -15.000 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -0.891 -9.981 -14.833 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -2.212 -10.717 -17.303 1.00 0.00 H new ATOM 0 HE1 HIS A 2 0.634 -8.735 -19.746 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -1.292 -10.400 -19.722 1.00 0.00 H new ATOM 29 N MET A 3 -2.345 -5.695 -15.206 1.00 0.00 N ATOM 30 CA MET A 3 -2.070 -4.295 -15.513 1.00 0.00 C ATOM 31 C MET A 3 -2.076 -3.449 -14.243 1.00 0.00 C ATOM 32 O MET A 3 -3.108 -2.907 -13.852 1.00 0.00 O ATOM 33 CB MET A 3 -3.103 -3.756 -16.504 1.00 0.00 C ATOM 34 CG MET A 3 -2.800 -2.348 -16.990 1.00 0.00 C ATOM 35 SD MET A 3 -1.374 -2.284 -18.090 1.00 0.00 S ATOM 36 CE MET A 3 -1.020 -0.528 -18.085 1.00 0.00 C ATOM 0 H MET A 3 -3.311 -5.887 -14.942 1.00 0.00 H new ATOM 0 HA MET A 3 -1.079 -4.235 -15.964 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.154 -4.425 -17.363 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.086 -3.766 -16.033 1.00 0.00 H new ATOM 0 HG2 MET A 3 -3.672 -1.952 -17.509 1.00 0.00 H new ATOM 0 HG3 MET A 3 -2.620 -1.702 -16.131 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.159 -0.329 -18.723 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.885 0.019 -18.461 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.800 -0.204 -17.068 1.00 0.00 H new ATOM 46 N GLY A 4 -0.915 -3.342 -13.604 1.00 0.00 N ATOM 47 CA GLY A 4 -0.809 -2.561 -12.385 1.00 0.00 C ATOM 48 C GLY A 4 0.044 -1.321 -12.563 1.00 0.00 C ATOM 49 O GLY A 4 -0.010 -0.666 -13.604 1.00 0.00 O ATOM 0 H GLY A 4 -0.046 -3.782 -13.908 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.806 -2.268 -12.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.383 -3.181 -11.596 1.00 0.00 H new ATOM 53 N ALA A 5 0.833 -0.997 -11.544 1.00 0.00 N ATOM 54 CA ALA A 5 1.702 0.172 -11.594 1.00 0.00 C ATOM 55 C ALA A 5 2.837 0.056 -10.581 1.00 0.00 C ATOM 56 O ALA A 5 2.880 -0.883 -9.788 1.00 0.00 O ATOM 57 CB ALA A 5 0.897 1.440 -11.344 1.00 0.00 C ATOM 0 H ALA A 5 0.888 -1.527 -10.674 1.00 0.00 H new ATOM 0 HA ALA A 5 2.142 0.224 -12.590 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.559 2.305 -11.384 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.125 1.538 -12.108 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.430 1.386 -10.361 1.00 0.00 H new ATOM 63 N ALA A 6 3.755 1.017 -10.615 1.00 0.00 N ATOM 64 CA ALA A 6 4.889 1.023 -9.699 1.00 0.00 C ATOM 65 C ALA A 6 4.586 1.852 -8.455 1.00 0.00 C ATOM 66 O ALA A 6 5.470 2.109 -7.639 1.00 0.00 O ATOM 67 CB ALA A 6 6.130 1.555 -10.400 1.00 0.00 C ATOM 0 H ALA A 6 3.735 1.801 -11.267 1.00 0.00 H new ATOM 0 HA ALA A 6 5.075 -0.004 -9.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.969 1.554 -9.705 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.366 0.920 -11.254 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.945 2.573 -10.744 1.00 0.00 H new ATOM 73 N ALA A 7 3.330 2.267 -8.318 1.00 0.00 N ATOM 74 CA ALA A 7 2.911 3.066 -7.173 1.00 0.00 C ATOM 75 C ALA A 7 1.391 3.132 -7.077 1.00 0.00 C ATOM 76 O ALA A 7 0.733 3.759 -7.910 1.00 0.00 O ATOM 77 CB ALA A 7 3.498 4.466 -7.263 1.00 0.00 C ATOM 0 H ALA A 7 2.586 2.063 -8.985 1.00 0.00 H new ATOM 0 HA ALA A 7 3.285 2.585 -6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.177 5.051 -6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.586 4.404 -7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.152 4.947 -8.178 1.00 0.00 H new ATOM 83 N LEU A 8 0.839 2.483 -6.059 1.00 0.00 N ATOM 84 CA LEU A 8 -0.606 2.468 -5.855 1.00 0.00 C ATOM 85 C LEU A 8 -0.973 3.088 -4.510 1.00 0.00 C ATOM 86 O LEU A 8 -0.209 3.004 -3.548 1.00 0.00 O ATOM 87 CB LEU A 8 -1.137 1.035 -5.929 1.00 0.00 C ATOM 88 CG LEU A 8 -0.249 -0.043 -5.306 1.00 0.00 C ATOM 89 CD1 LEU A 8 -0.198 0.115 -3.794 1.00 0.00 C ATOM 90 CD2 LEU A 8 -0.749 -1.430 -5.682 1.00 0.00 C ATOM 0 H LEU A 8 1.369 1.960 -5.362 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.065 3.061 -6.646 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.110 1.004 -5.439 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.299 0.783 -6.977 1.00 0.00 H new ATOM 0 HG LEU A 8 0.761 0.076 -5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.438 -0.661 -3.368 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.208 1.095 -3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.204 0.024 -3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.105 -2.184 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.769 -1.560 -5.320 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.732 -1.541 -6.766 1.00 0.00 H new ATOM 102 N ARG A 9 -2.147 3.708 -4.450 1.00 0.00 N ATOM 103 CA ARG A 9 -2.614 4.341 -3.224 1.00 0.00 C ATOM 104 C ARG A 9 -3.659 3.473 -2.528 1.00 0.00 C ATOM 105 O ARG A 9 -4.341 3.923 -1.607 1.00 0.00 O ATOM 106 CB ARG A 9 -3.203 5.720 -3.528 1.00 0.00 C ATOM 107 CG ARG A 9 -3.070 6.706 -2.379 1.00 0.00 C ATOM 108 CD ARG A 9 -1.644 7.215 -2.243 1.00 0.00 C ATOM 109 NE ARG A 9 -1.393 8.374 -3.095 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.245 9.043 -3.107 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.752 8.669 -2.317 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.092 10.088 -3.910 1.00 0.00 N ATOM 0 H ARG A 9 -2.792 3.785 -5.237 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.760 4.457 -2.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.708 6.131 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.258 5.608 -3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.744 7.547 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.376 6.226 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.452 7.481 -1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.948 6.417 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.140 8.687 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.639 7.866 -1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.632 9.184 -2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.856 10.379 -4.519 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.790 10.600 -3.918 1.00 0.00 H new ATOM 126 N SER A 10 -3.779 2.227 -2.977 1.00 0.00 N ATOM 127 CA SER A 10 -4.743 1.298 -2.400 1.00 0.00 C ATOM 128 C SER A 10 -4.271 -0.144 -2.561 1.00 0.00 C ATOM 129 O SER A 10 -3.249 -0.408 -3.195 1.00 0.00 O ATOM 130 CB SER A 10 -6.112 1.475 -3.062 1.00 0.00 C ATOM 131 OG SER A 10 -5.976 1.806 -4.433 1.00 0.00 O ATOM 0 H SER A 10 -3.221 1.839 -3.738 1.00 0.00 H new ATOM 0 HA SER A 10 -4.830 1.517 -1.336 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.689 0.556 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.669 2.259 -2.549 1.00 0.00 H new ATOM 0 HG SER A 10 -6.864 1.912 -4.834 1.00 0.00 H new ATOM 137 N CYS A 11 -5.021 -1.074 -1.979 1.00 0.00 N ATOM 138 CA CYS A 11 -4.682 -2.490 -2.056 1.00 0.00 C ATOM 139 C CYS A 11 -5.695 -3.247 -2.909 1.00 0.00 C ATOM 140 O CYS A 11 -6.731 -3.704 -2.426 1.00 0.00 O ATOM 141 CB CYS A 11 -4.622 -3.097 -0.653 1.00 0.00 C ATOM 142 SG CYS A 11 -3.689 -4.659 -0.559 1.00 0.00 S ATOM 0 H CYS A 11 -5.868 -0.872 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.702 -2.579 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.169 -2.374 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.638 -3.271 -0.300 1.00 0.00 H new ATOM 147 N PRO A 12 -5.390 -3.384 -4.207 1.00 0.00 N ATOM 148 CA PRO A 12 -6.260 -4.087 -5.155 1.00 0.00 C ATOM 149 C PRO A 12 -6.297 -5.591 -4.904 1.00 0.00 C ATOM 150 O PRO A 12 -7.081 -6.313 -5.518 1.00 0.00 O ATOM 151 CB PRO A 12 -5.621 -3.787 -6.514 1.00 0.00 C ATOM 152 CG PRO A 12 -4.189 -3.517 -6.207 1.00 0.00 C ATOM 153 CD PRO A 12 -4.171 -2.865 -4.851 1.00 0.00 C ATOM 0 HA PRO A 12 -7.297 -3.760 -5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.728 -4.630 -7.196 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.092 -2.928 -6.992 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.610 -4.440 -6.204 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.745 -2.865 -6.959 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.275 -3.131 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.189 -1.778 -4.928 1.00 0.00 H new ATOM 161 N MET A 13 -5.444 -6.055 -3.998 1.00 0.00 N ATOM 162 CA MET A 13 -5.380 -7.474 -3.664 1.00 0.00 C ATOM 163 C MET A 13 -6.558 -7.878 -2.784 1.00 0.00 C ATOM 164 O MET A 13 -7.117 -8.965 -2.939 1.00 0.00 O ATOM 165 CB MET A 13 -4.064 -7.794 -2.952 1.00 0.00 C ATOM 166 CG MET A 13 -3.492 -9.155 -3.315 1.00 0.00 C ATOM 167 SD MET A 13 -2.080 -9.610 -2.292 1.00 0.00 S ATOM 168 CE MET A 13 -1.131 -8.092 -2.328 1.00 0.00 C ATOM 0 H MET A 13 -4.787 -5.470 -3.481 1.00 0.00 H new ATOM 0 HA MET A 13 -5.430 -8.043 -4.592 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.332 -7.024 -3.196 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.224 -7.752 -1.875 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.270 -9.911 -3.211 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.190 -9.150 -4.362 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.260 -8.192 -1.680 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.804 -7.892 -3.348 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.751 -7.267 -1.977 1.00 0.00 H new ATOM 178 N CYS A 14 -6.931 -7.000 -1.861 1.00 0.00 N ATOM 179 CA CYS A 14 -8.043 -7.265 -0.956 1.00 0.00 C ATOM 180 C CYS A 14 -9.099 -6.170 -1.055 1.00 0.00 C ATOM 181 O CYS A 14 -10.042 -6.130 -0.265 1.00 0.00 O ATOM 182 CB CYS A 14 -7.539 -7.375 0.485 1.00 0.00 C ATOM 183 SG CYS A 14 -6.878 -5.818 1.162 1.00 0.00 S ATOM 0 H CYS A 14 -6.479 -6.097 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.499 -8.211 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.357 -7.717 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.761 -8.137 0.529 1.00 0.00 H new ATOM 188 N GLN A 15 -8.935 -5.282 -2.032 1.00 0.00 N ATOM 189 CA GLN A 15 -9.874 -4.186 -2.234 1.00 0.00 C ATOM 190 C GLN A 15 -9.970 -3.314 -0.986 1.00 0.00 C ATOM 191 O GLN A 15 -11.061 -3.063 -0.474 1.00 0.00 O ATOM 192 CB GLN A 15 -11.256 -4.731 -2.597 1.00 0.00 C ATOM 193 CG GLN A 15 -11.336 -5.299 -4.005 1.00 0.00 C ATOM 194 CD GLN A 15 -11.162 -6.804 -4.037 1.00 0.00 C ATOM 195 OE1 GLN A 15 -10.053 -7.309 -4.213 1.00 0.00 O ATOM 196 NE2 GLN A 15 -12.260 -7.530 -3.869 1.00 0.00 N ATOM 0 H GLN A 15 -8.160 -5.301 -2.695 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.506 -3.572 -3.056 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.529 -5.509 -1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.991 -3.932 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -12.299 -5.039 -4.443 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.568 -4.835 -4.624 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.159 -7.070 -3.726 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.205 -8.548 -3.883 1.00 0.00 H new ATOM 205 N LYS A 16 -8.821 -2.855 -0.501 1.00 0.00 N ATOM 206 CA LYS A 16 -8.773 -2.011 0.687 1.00 0.00 C ATOM 207 C LYS A 16 -8.179 -0.645 0.359 1.00 0.00 C ATOM 208 O LYS A 16 -7.232 -0.540 -0.420 1.00 0.00 O ATOM 209 CB LYS A 16 -7.951 -2.686 1.786 1.00 0.00 C ATOM 210 CG LYS A 16 -7.642 -1.775 2.961 1.00 0.00 C ATOM 211 CD LYS A 16 -7.418 -2.567 4.237 1.00 0.00 C ATOM 212 CE LYS A 16 -7.714 -1.731 5.472 1.00 0.00 C ATOM 213 NZ LYS A 16 -9.092 -1.966 5.986 1.00 0.00 N ATOM 0 H LYS A 16 -7.909 -3.054 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.794 -1.869 1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.492 -3.560 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.014 -3.045 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.755 -1.182 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.465 -1.075 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.055 -3.451 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.386 -2.917 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.991 -1.968 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.591 -0.675 5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.254 -1.377 6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.784 -1.716 5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.202 -2.969 6.238 1.00 0.00 H new ATOM 227 N GLU A 17 -8.741 0.400 0.961 1.00 0.00 N ATOM 228 CA GLU A 17 -8.264 1.759 0.733 1.00 0.00 C ATOM 229 C GLU A 17 -7.309 2.194 1.841 1.00 0.00 C ATOM 230 O GLU A 17 -7.583 1.995 3.025 1.00 0.00 O ATOM 231 CB GLU A 17 -9.444 2.730 0.650 1.00 0.00 C ATOM 232 CG GLU A 17 -9.915 2.997 -0.770 1.00 0.00 C ATOM 233 CD GLU A 17 -9.883 4.470 -1.127 1.00 0.00 C ATOM 234 OE1 GLU A 17 -10.113 5.304 -0.228 1.00 0.00 O ATOM 235 OE2 GLU A 17 -9.627 4.788 -2.308 1.00 0.00 O ATOM 0 H GLU A 17 -9.526 0.331 1.609 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.724 1.773 -0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.275 2.329 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.159 3.675 1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.286 2.444 -1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.931 2.620 -0.889 1.00 0.00 H new ATOM 242 N PHE A 18 -6.188 2.788 1.447 1.00 0.00 N ATOM 243 CA PHE A 18 -5.191 3.251 2.407 1.00 0.00 C ATOM 244 C PHE A 18 -5.521 4.657 2.898 1.00 0.00 C ATOM 245 O PHE A 18 -5.813 5.551 2.104 1.00 0.00 O ATOM 246 CB PHE A 18 -3.797 3.232 1.775 1.00 0.00 C ATOM 247 CG PHE A 18 -3.299 1.850 1.464 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.370 0.844 2.414 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.758 1.557 0.222 1.00 0.00 C ATOM 250 CE1 PHE A 18 -2.911 -0.429 2.131 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.300 0.286 -0.066 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.375 -0.708 0.889 1.00 0.00 C ATOM 0 H PHE A 18 -5.946 2.960 0.471 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.204 2.575 3.262 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.815 3.818 0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.094 3.720 2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.789 1.057 3.387 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.694 2.331 -0.529 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.971 -1.204 2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.883 0.070 -1.039 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.015 -1.702 0.665 1.00 0.00 H new ATOM 262 N ALA A 19 -5.472 4.845 4.213 1.00 0.00 N ATOM 263 CA ALA A 19 -5.763 6.142 4.811 1.00 0.00 C ATOM 264 C ALA A 19 -4.879 7.232 4.215 1.00 0.00 C ATOM 265 O ALA A 19 -3.829 6.964 3.631 1.00 0.00 O ATOM 266 CB ALA A 19 -5.582 6.079 6.321 1.00 0.00 C ATOM 0 H ALA A 19 -5.233 4.115 4.884 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.801 6.392 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.803 7.054 6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.260 5.335 6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.553 5.803 6.553 1.00 0.00 H new ATOM 272 N PRO A 20 -5.311 8.494 4.365 1.00 0.00 N ATOM 273 CA PRO A 20 -4.574 9.650 3.848 1.00 0.00 C ATOM 274 C PRO A 20 -3.278 9.900 4.612 1.00 0.00 C ATOM 275 O PRO A 20 -2.351 10.523 4.093 1.00 0.00 O ATOM 276 CB PRO A 20 -5.548 10.812 4.052 1.00 0.00 C ATOM 277 CG PRO A 20 -6.423 10.379 5.178 1.00 0.00 C ATOM 278 CD PRO A 20 -6.553 8.887 5.050 1.00 0.00 C ATOM 0 HA PRO A 20 -4.270 9.509 2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.019 11.734 4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.129 11.004 3.150 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.986 10.652 6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.399 10.862 5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.644 8.407 6.024 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.435 8.608 4.474 1.00 0.00 H new ATOM 286 N ARG A 21 -3.221 9.410 5.846 1.00 0.00 N ATOM 287 CA ARG A 21 -2.038 9.582 6.682 1.00 0.00 C ATOM 288 C ARG A 21 -0.964 8.561 6.319 1.00 0.00 C ATOM 289 O ARG A 21 0.227 8.793 6.537 1.00 0.00 O ATOM 290 CB ARG A 21 -2.408 9.445 8.159 1.00 0.00 C ATOM 291 CG ARG A 21 -3.137 8.152 8.487 1.00 0.00 C ATOM 292 CD ARG A 21 -4.622 8.391 8.712 1.00 0.00 C ATOM 293 NE ARG A 21 -5.162 7.537 9.766 1.00 0.00 N ATOM 294 CZ ARG A 21 -6.442 7.525 10.120 1.00 0.00 C ATOM 295 NH1 ARG A 21 -7.310 8.316 9.505 1.00 0.00 N ATOM 296 NH2 ARG A 21 -6.856 6.719 11.090 1.00 0.00 N ATOM 0 H ARG A 21 -3.979 8.891 6.289 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.640 10.581 6.505 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.500 9.502 8.759 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.035 10.289 8.448 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.001 7.440 7.673 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.700 7.703 9.379 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.785 9.436 8.974 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.163 8.207 7.784 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.520 6.915 10.258 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.995 8.935 8.758 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.293 8.305 9.779 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.191 6.108 11.564 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.839 6.711 11.361 1.00 0.00 H new ATOM 310 N LEU A 22 -1.389 7.432 5.764 1.00 0.00 N ATOM 311 CA LEU A 22 -0.465 6.376 5.370 1.00 0.00 C ATOM 312 C LEU A 22 0.547 6.890 4.350 1.00 0.00 C ATOM 313 O LEU A 22 0.221 7.717 3.499 1.00 0.00 O ATOM 314 CB LEU A 22 -1.233 5.188 4.790 1.00 0.00 C ATOM 315 CG LEU A 22 -1.892 4.253 5.805 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.650 3.142 5.095 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.851 3.672 6.750 1.00 0.00 C ATOM 0 H LEU A 22 -2.370 7.224 5.576 1.00 0.00 H new ATOM 0 HA LEU A 22 0.076 6.051 6.259 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.006 5.571 4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.547 4.602 4.178 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.604 4.832 6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.112 2.487 5.834 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.423 3.576 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.959 2.565 4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.338 3.009 7.465 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.114 3.109 6.178 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.354 4.481 7.285 1.00 0.00 H new ATOM 329 N THR A 23 1.776 6.391 4.441 1.00 0.00 N ATOM 330 CA THR A 23 2.835 6.799 3.526 1.00 0.00 C ATOM 331 C THR A 23 3.198 5.671 2.567 1.00 0.00 C ATOM 332 O THR A 23 2.694 4.554 2.690 1.00 0.00 O ATOM 333 CB THR A 23 4.101 7.235 4.289 1.00 0.00 C ATOM 334 OG1 THR A 23 4.327 6.362 5.401 1.00 0.00 O ATOM 335 CG2 THR A 23 3.967 8.668 4.783 1.00 0.00 C ATOM 0 H THR A 23 2.062 5.704 5.139 1.00 0.00 H new ATOM 0 HA THR A 23 2.452 7.647 2.958 1.00 0.00 H new ATOM 0 HB THR A 23 4.948 7.180 3.606 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.134 6.645 5.880 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.872 8.954 5.319 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.823 9.334 3.932 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.110 8.743 5.452 1.00 0.00 H new ATOM 343 N GLN A 24 4.075 5.969 1.614 1.00 0.00 N ATOM 344 CA GLN A 24 4.504 4.978 0.634 1.00 0.00 C ATOM 345 C GLN A 24 5.083 3.747 1.323 1.00 0.00 C ATOM 346 O GLN A 24 4.847 2.616 0.897 1.00 0.00 O ATOM 347 CB GLN A 24 5.541 5.583 -0.313 1.00 0.00 C ATOM 348 CG GLN A 24 6.730 6.204 0.403 1.00 0.00 C ATOM 349 CD GLN A 24 7.692 6.889 -0.548 1.00 0.00 C ATOM 350 OE1 GLN A 24 7.556 6.786 -1.766 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.671 7.594 0.007 1.00 0.00 N ATOM 0 H GLN A 24 4.502 6.888 1.500 1.00 0.00 H new ATOM 0 HA GLN A 24 3.631 4.672 0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.900 4.807 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.060 6.344 -0.927 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.371 6.928 1.134 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.261 5.429 0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.745 7.652 1.023 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.349 8.078 -0.582 1.00 0.00 H new ATOM 360 N LEU A 25 5.842 3.975 2.389 1.00 0.00 N ATOM 361 CA LEU A 25 6.456 2.883 3.138 1.00 0.00 C ATOM 362 C LEU A 25 5.394 2.016 3.806 1.00 0.00 C ATOM 363 O LEU A 25 5.533 0.795 3.883 1.00 0.00 O ATOM 364 CB LEU A 25 7.416 3.438 4.193 1.00 0.00 C ATOM 365 CG LEU A 25 6.768 4.154 5.378 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.480 3.171 6.502 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.659 5.285 5.870 1.00 0.00 C ATOM 0 H LEU A 25 6.047 4.905 2.754 1.00 0.00 H new ATOM 0 HA LEU A 25 7.015 2.264 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.018 2.614 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.100 4.132 3.704 1.00 0.00 H new ATOM 0 HG LEU A 25 5.822 4.582 5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.019 3.698 7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.802 2.396 6.143 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.412 2.713 6.832 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.182 5.783 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.621 4.880 6.185 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.814 6.003 5.065 1.00 0.00 H new ATOM 379 N ASP A 26 4.332 2.655 4.285 1.00 0.00 N ATOM 380 CA ASP A 26 3.245 1.942 4.944 1.00 0.00 C ATOM 381 C ASP A 26 2.509 1.040 3.957 1.00 0.00 C ATOM 382 O ASP A 26 2.159 -0.096 4.279 1.00 0.00 O ATOM 383 CB ASP A 26 2.265 2.932 5.576 1.00 0.00 C ATOM 384 CG ASP A 26 2.730 3.419 6.934 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.545 4.364 6.978 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.278 2.856 7.953 1.00 0.00 O ATOM 0 H ASP A 26 4.201 3.665 4.229 1.00 0.00 H new ATOM 0 HA ASP A 26 3.676 1.319 5.728 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.137 3.786 4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.289 2.458 5.678 1.00 0.00 H new ATOM 391 N VAL A 27 2.279 1.553 2.753 1.00 0.00 N ATOM 392 CA VAL A 27 1.586 0.795 1.719 1.00 0.00 C ATOM 393 C VAL A 27 2.294 -0.525 1.437 1.00 0.00 C ATOM 394 O VAL A 27 1.682 -1.592 1.484 1.00 0.00 O ATOM 395 CB VAL A 27 1.481 1.599 0.408 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.799 0.774 -0.671 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.736 2.904 0.643 1.00 0.00 C ATOM 0 H VAL A 27 2.563 2.491 2.470 1.00 0.00 H new ATOM 0 HA VAL A 27 0.583 0.593 2.094 1.00 0.00 H new ATOM 0 HB VAL A 27 2.488 1.838 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.734 1.358 -1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.377 -0.131 -0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.204 0.502 -0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.671 3.459 -0.293 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.268 2.689 1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.271 3.500 1.382 1.00 0.00 H new ATOM 407 N ASP A 28 3.586 -0.445 1.143 1.00 0.00 N ATOM 408 CA ASP A 28 4.380 -1.633 0.854 1.00 0.00 C ATOM 409 C ASP A 28 4.286 -2.640 1.997 1.00 0.00 C ATOM 410 O ASP A 28 4.298 -3.850 1.773 1.00 0.00 O ATOM 411 CB ASP A 28 5.842 -1.252 0.614 1.00 0.00 C ATOM 412 CG ASP A 28 6.183 -1.164 -0.860 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.474 -2.217 -1.466 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.156 -0.044 -1.410 1.00 0.00 O ATOM 0 H ASP A 28 4.107 0.431 1.098 1.00 0.00 H new ATOM 0 HA ASP A 28 3.981 -2.095 -0.049 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.047 -0.293 1.089 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.489 -1.988 1.090 1.00 0.00 H new ATOM 419 N SER A 29 4.192 -2.132 3.221 1.00 0.00 N ATOM 420 CA SER A 29 4.100 -2.986 4.399 1.00 0.00 C ATOM 421 C SER A 29 2.901 -3.923 4.299 1.00 0.00 C ATOM 422 O SER A 29 3.030 -5.135 4.477 1.00 0.00 O ATOM 423 CB SER A 29 3.991 -2.134 5.665 1.00 0.00 C ATOM 424 OG SER A 29 4.572 -2.795 6.776 1.00 0.00 O ATOM 0 H SER A 29 4.178 -1.132 3.423 1.00 0.00 H new ATOM 0 HA SER A 29 5.007 -3.589 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.488 -1.177 5.507 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.943 -1.919 5.873 1.00 0.00 H new ATOM 0 HG SER A 29 4.491 -2.229 7.572 1.00 0.00 H new ATOM 430 N HIS A 30 1.736 -3.354 4.011 1.00 0.00 N ATOM 431 CA HIS A 30 0.512 -4.138 3.886 1.00 0.00 C ATOM 432 C HIS A 30 0.569 -5.041 2.658 1.00 0.00 C ATOM 433 O HIS A 30 0.102 -6.181 2.690 1.00 0.00 O ATOM 434 CB HIS A 30 -0.703 -3.215 3.798 1.00 0.00 C ATOM 435 CG HIS A 30 -2.008 -3.947 3.720 1.00 0.00 C ATOM 436 ND1 HIS A 30 -2.967 -3.883 4.708 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.510 -4.762 2.763 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.003 -4.628 4.363 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.750 -5.172 3.186 1.00 0.00 N ATOM 0 H HIS A 30 1.613 -2.353 3.860 1.00 0.00 H new ATOM 0 HA HIS A 30 0.419 -4.765 4.773 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.715 -2.560 4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.601 -2.577 2.920 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.889 -3.345 5.571 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.025 -5.038 1.838 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.903 -4.768 4.944 1.00 0.00 H new ATOM 447 N LEU A 31 1.145 -4.526 1.576 1.00 0.00 N ATOM 448 CA LEU A 31 1.263 -5.286 0.337 1.00 0.00 C ATOM 449 C LEU A 31 2.023 -6.589 0.567 1.00 0.00 C ATOM 450 O LEU A 31 1.857 -7.556 -0.175 1.00 0.00 O ATOM 451 CB LEU A 31 1.971 -4.451 -0.731 1.00 0.00 C ATOM 452 CG LEU A 31 1.182 -3.265 -1.286 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.982 -2.552 -2.366 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.161 -3.724 -1.831 1.00 0.00 C ATOM 0 H LEU A 31 1.537 -3.585 1.533 1.00 0.00 H new ATOM 0 HA LEU A 31 0.258 -5.529 -0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.905 -4.076 -0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.235 -5.107 -1.561 1.00 0.00 H new ATOM 0 HG LEU A 31 0.999 -2.563 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.405 -1.710 -2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.919 -2.188 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.196 -3.246 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.708 -2.866 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.001 -4.447 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.738 -4.189 -1.032 1.00 0.00 H new ATOM 466 N ALA A 32 2.857 -6.607 1.602 1.00 0.00 N ATOM 467 CA ALA A 32 3.639 -7.791 1.933 1.00 0.00 C ATOM 468 C ALA A 32 2.797 -8.812 2.690 1.00 0.00 C ATOM 469 O ALA A 32 2.813 -10.001 2.372 1.00 0.00 O ATOM 470 CB ALA A 32 4.863 -7.404 2.751 1.00 0.00 C ATOM 0 H ALA A 32 3.008 -5.814 2.226 1.00 0.00 H new ATOM 0 HA ALA A 32 3.968 -8.250 1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.438 -8.298 2.991 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.484 -6.718 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.545 -6.918 3.674 1.00 0.00 H new ATOM 476 N GLN A 33 2.062 -8.340 3.691 1.00 0.00 N ATOM 477 CA GLN A 33 1.214 -9.214 4.494 1.00 0.00 C ATOM 478 C GLN A 33 0.003 -9.682 3.693 1.00 0.00 C ATOM 479 O GLN A 33 -0.501 -10.774 3.948 1.00 0.00 O ATOM 480 CB GLN A 33 0.754 -8.490 5.761 1.00 0.00 C ATOM 481 CG GLN A 33 1.890 -8.140 6.708 1.00 0.00 C ATOM 482 CD GLN A 33 1.412 -7.889 8.125 1.00 0.00 C ATOM 483 OE1 GLN A 33 1.479 -8.771 8.981 1.00 0.00 O ATOM 484 NE2 GLN A 33 0.925 -6.680 8.379 1.00 0.00 N ATOM 0 H GLN A 33 2.036 -7.358 3.966 1.00 0.00 H new ATOM 0 HA GLN A 33 1.800 -10.088 4.777 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.233 -7.575 5.478 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.034 -9.117 6.287 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.617 -8.952 6.712 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.405 -7.253 6.340 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.888 -5.979 7.639 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.588 -6.452 9.314 1.00 0.00 H new ATOM 493 N CYS A 34 -0.432 -8.856 2.754 1.00 0.00 N ATOM 494 CA CYS A 34 -1.578 -9.198 1.929 1.00 0.00 C ATOM 495 C CYS A 34 -1.169 -10.325 0.980 1.00 0.00 C ATOM 496 O CYS A 34 -1.932 -11.250 0.696 1.00 0.00 O ATOM 497 CB CYS A 34 -2.114 -7.981 1.172 1.00 0.00 C ATOM 498 SG CYS A 34 -3.913 -8.162 0.888 1.00 0.00 S ATOM 0 H CYS A 34 -0.012 -7.950 2.546 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.396 -9.538 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.917 -7.073 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.596 -7.878 0.219 1.00 0.00 H new ATOM 503 N LEU A 35 0.062 -10.229 0.492 1.00 0.00 N ATOM 504 CA LEU A 35 0.602 -11.225 -0.427 1.00 0.00 C ATOM 505 C LEU A 35 0.587 -12.613 0.205 1.00 0.00 C ATOM 506 O LEU A 35 0.180 -13.588 -0.426 1.00 0.00 O ATOM 507 CB LEU A 35 2.029 -10.853 -0.834 1.00 0.00 C ATOM 508 CG LEU A 35 2.164 -9.937 -2.050 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.608 -9.496 -2.229 1.00 0.00 C ATOM 510 CD2 LEU A 35 1.658 -10.636 -3.303 1.00 0.00 C ATOM 0 H LEU A 35 0.706 -9.471 0.717 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.029 -11.243 -1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.513 -10.370 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.579 -11.772 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 35 1.554 -9.050 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.684 -8.845 -3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.936 -8.955 -1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 35 4.240 -10.372 -2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.762 -9.969 -4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.241 -11.541 -3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.608 -10.900 -3.174 1.00 0.00 H new ATOM 522 N ALA A 36 1.029 -12.693 1.455 1.00 0.00 N ATOM 523 CA ALA A 36 1.062 -13.961 2.174 1.00 0.00 C ATOM 524 C ALA A 36 -0.333 -14.567 2.283 1.00 0.00 C ATOM 525 O ALA A 36 -0.511 -15.772 2.110 1.00 0.00 O ATOM 526 CB ALA A 36 1.665 -13.767 3.558 1.00 0.00 C ATOM 0 H ALA A 36 1.369 -11.895 1.991 1.00 0.00 H new ATOM 0 HA ALA A 36 1.687 -14.654 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.684 -14.722 4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.682 -13.386 3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.062 -13.054 4.121 1.00 0.00 H new ATOM 532 N GLU A 37 -1.319 -13.723 2.571 1.00 0.00 N ATOM 533 CA GLU A 37 -2.698 -14.177 2.705 1.00 0.00 C ATOM 534 C GLU A 37 -3.227 -14.706 1.375 1.00 0.00 C ATOM 535 O GLU A 37 -4.109 -15.565 1.343 1.00 0.00 O ATOM 536 CB GLU A 37 -3.588 -13.036 3.203 1.00 0.00 C ATOM 537 CG GLU A 37 -3.415 -12.729 4.681 1.00 0.00 C ATOM 538 CD GLU A 37 -4.599 -11.986 5.266 1.00 0.00 C ATOM 539 OE1 GLU A 37 -5.736 -12.485 5.133 1.00 0.00 O ATOM 540 OE2 GLU A 37 -4.389 -10.905 5.856 1.00 0.00 O ATOM 0 H GLU A 37 -1.188 -12.722 2.716 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.718 -14.988 3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.369 -12.138 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.631 -13.291 3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.270 -13.661 5.227 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.513 -12.134 4.821 1.00 0.00 H new ATOM 547 N SER A 38 -2.684 -14.186 0.279 1.00 0.00 N ATOM 548 CA SER A 38 -3.104 -14.602 -1.053 1.00 0.00 C ATOM 549 C SER A 38 -2.151 -15.649 -1.621 1.00 0.00 C ATOM 550 O SER A 38 -1.317 -15.350 -2.478 1.00 0.00 O ATOM 551 CB SER A 38 -3.169 -13.395 -1.991 1.00 0.00 C ATOM 552 OG SER A 38 -1.913 -12.745 -2.075 1.00 0.00 O ATOM 0 H SER A 38 -1.952 -13.476 0.288 1.00 0.00 H new ATOM 0 HA SER A 38 -4.097 -15.045 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.481 -13.719 -2.984 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.922 -12.693 -1.633 1.00 0.00 H new ATOM 0 HG SER A 38 -2.050 -11.781 -2.189 1.00 0.00 H new ATOM 558 N THR A 39 -2.280 -16.881 -1.138 1.00 0.00 N ATOM 559 CA THR A 39 -1.430 -17.974 -1.595 1.00 0.00 C ATOM 560 C THR A 39 -2.051 -18.691 -2.788 1.00 0.00 C ATOM 561 O THR A 39 -2.721 -19.712 -2.630 1.00 0.00 O ATOM 562 CB THR A 39 -1.177 -18.996 -0.471 1.00 0.00 C ATOM 563 OG1 THR A 39 -0.977 -18.317 0.773 1.00 0.00 O ATOM 564 CG2 THR A 39 0.039 -19.855 -0.786 1.00 0.00 C ATOM 0 H THR A 39 -2.965 -17.147 -0.430 1.00 0.00 H new ATOM 0 HA THR A 39 -0.480 -17.532 -1.895 1.00 0.00 H new ATOM 0 HB THR A 39 -2.051 -19.643 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.818 -18.974 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.199 -20.570 0.021 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.128 -20.393 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.918 -19.218 -0.886 1.00 0.00 H new ATOM 572 N GLU A 40 -1.825 -18.151 -3.981 1.00 0.00 N ATOM 573 CA GLU A 40 -2.363 -18.742 -5.201 1.00 0.00 C ATOM 574 C GLU A 40 -1.447 -19.845 -5.723 1.00 0.00 C ATOM 575 O GLU A 40 -0.751 -19.668 -6.723 1.00 0.00 O ATOM 576 CB GLU A 40 -2.549 -17.668 -6.275 1.00 0.00 C ATOM 577 CG GLU A 40 -3.809 -16.838 -6.094 1.00 0.00 C ATOM 578 CD GLU A 40 -5.061 -17.573 -6.534 1.00 0.00 C ATOM 579 OE1 GLU A 40 -5.573 -18.395 -5.746 1.00 0.00 O ATOM 580 OE2 GLU A 40 -5.526 -17.327 -7.666 1.00 0.00 O ATOM 0 H GLU A 40 -1.273 -17.306 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.332 -19.181 -4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.684 -17.005 -6.268 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.577 -18.146 -7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.907 -16.557 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.716 -15.914 -6.664 1.00 0.00 H new ATOM 587 N ASP A 41 -1.450 -20.983 -5.037 1.00 0.00 N ATOM 588 CA ASP A 41 -0.620 -22.115 -5.430 1.00 0.00 C ATOM 589 C ASP A 41 -1.480 -23.265 -5.946 1.00 0.00 C ATOM 590 O ASP A 41 -1.254 -24.425 -5.602 1.00 0.00 O ATOM 591 CB ASP A 41 0.229 -22.587 -4.249 1.00 0.00 C ATOM 592 CG ASP A 41 1.358 -21.628 -3.928 1.00 0.00 C ATOM 593 OD1 ASP A 41 1.290 -20.462 -4.372 1.00 0.00 O ATOM 594 OD2 ASP A 41 2.311 -22.041 -3.235 1.00 0.00 O ATOM 0 H ASP A 41 -2.018 -21.146 -4.206 1.00 0.00 H new ATOM 0 HA ASP A 41 0.040 -21.789 -6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.407 -22.702 -3.371 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.644 -23.570 -4.473 1.00 0.00 H new ATOM 599 N VAL A 42 -2.466 -22.936 -6.774 1.00 0.00 N ATOM 600 CA VAL A 42 -3.359 -23.941 -7.338 1.00 0.00 C ATOM 601 C VAL A 42 -3.509 -23.761 -8.843 1.00 0.00 C ATOM 602 O VAL A 42 -3.890 -22.690 -9.318 1.00 0.00 O ATOM 603 CB VAL A 42 -4.753 -23.883 -6.684 1.00 0.00 C ATOM 604 CG1 VAL A 42 -5.348 -22.490 -6.818 1.00 0.00 C ATOM 605 CG2 VAL A 42 -5.672 -24.927 -7.299 1.00 0.00 C ATOM 0 H VAL A 42 -2.667 -21.981 -7.069 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.910 -24.913 -7.135 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.648 -24.105 -5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -6.332 -22.468 -6.350 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.697 -21.767 -6.326 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.442 -22.234 -7.873 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -6.652 -24.873 -6.826 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.774 -24.738 -8.368 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.249 -25.920 -7.145 1.00 0.00 H new ATOM 615 N THR A 43 -3.206 -24.815 -9.593 1.00 0.00 N ATOM 616 CA THR A 43 -3.305 -24.774 -11.047 1.00 0.00 C ATOM 617 C THR A 43 -4.637 -25.345 -11.523 1.00 0.00 C ATOM 618 O THR A 43 -5.145 -24.963 -12.577 1.00 0.00 O ATOM 619 CB THR A 43 -2.158 -25.557 -11.711 1.00 0.00 C ATOM 620 OG1 THR A 43 -2.344 -25.589 -13.131 1.00 0.00 O ATOM 621 CG2 THR A 43 -2.087 -26.977 -11.172 1.00 0.00 C ATOM 0 H THR A 43 -2.890 -25.709 -9.217 1.00 0.00 H new ATOM 0 HA THR A 43 -3.236 -23.726 -11.339 1.00 0.00 H new ATOM 0 HB THR A 43 -1.221 -25.051 -11.479 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.609 -26.088 -13.546 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.269 -27.510 -11.657 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.915 -26.950 -10.096 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.026 -27.491 -11.376 1.00 0.00 H new ATOM 629 N TRP A 44 -5.197 -26.260 -10.740 1.00 0.00 N ATOM 630 CA TRP A 44 -6.470 -26.883 -11.082 1.00 0.00 C ATOM 631 C TRP A 44 -7.623 -26.199 -10.356 1.00 0.00 C ATOM 632 O TRP A 44 -8.785 -26.570 -10.527 1.00 0.00 O ATOM 633 CB TRP A 44 -6.443 -28.372 -10.733 1.00 0.00 C ATOM 634 CG TRP A 44 -5.287 -29.104 -11.345 1.00 0.00 C ATOM 635 CD1 TRP A 44 -4.375 -29.886 -10.694 1.00 0.00 C ATOM 636 CD2 TRP A 44 -4.919 -29.122 -12.728 1.00 0.00 C ATOM 637 NE1 TRP A 44 -3.462 -30.387 -11.589 1.00 0.00 N ATOM 638 CE2 TRP A 44 -3.774 -29.935 -12.844 1.00 0.00 C ATOM 639 CE3 TRP A 44 -5.446 -28.533 -13.880 1.00 0.00 C ATOM 640 CZ2 TRP A 44 -3.149 -30.170 -14.066 1.00 0.00 C ATOM 641 CZ3 TRP A 44 -4.824 -28.767 -15.092 1.00 0.00 C ATOM 642 CH2 TRP A 44 -3.686 -29.580 -15.178 1.00 0.00 C ATOM 0 H TRP A 44 -4.789 -26.587 -9.864 1.00 0.00 H new ATOM 0 HA TRP A 44 -6.624 -26.772 -12.155 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.402 -28.483 -9.649 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -7.373 -28.833 -11.066 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.373 -30.081 -9.632 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.678 -30.997 -11.357 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -6.324 -27.906 -13.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.271 -30.796 -14.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.222 -28.315 -15.989 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.224 -29.744 -16.140 1.00 0.00 H new TER 653 TRP A 44 HETATM 654 ZN ZN A 101 -4.451 -5.970 1.347 1.00 0.00 ZN