USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -158:sc= -0.168 (180deg=-0.759) USER MOD Single : A 6 GLN : amide:sc= -0.556 K(o=-0.56,f=-2.1) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -120:sc= 0.0717 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.0374 F(o=-1.2!,f=-0.037) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.291 USER MOD Single : A 16 ASN :FLIP amide:sc= 0.0261 F(o=-1,f=0.026) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.04! C(o=-7.1!,f=-3!) USER MOD Single : A 30 HIS : no HD1:sc= -0.915 X(o=-0.91,f=-0.95!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -163:sc= -0.0688 (180deg=-0.35) USER MOD Single : A 40 HIS : no HD1:sc= -0.0637 X(o=-0.064,f=-0.0082) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.176 -12.885 6.138 1.00 16.57 N ATOM 2 CA GLY A 1 -20.308 -11.409 6.092 1.00 16.05 C ATOM 3 C GLY A 1 -21.753 -10.967 6.006 1.00 15.39 C ATOM 4 O GLY A 1 -22.175 -10.387 5.005 1.00 15.39 O ATOM 0 H1 GLY A 1 -19.170 -13.142 6.197 1.00 16.57 H new ATOM 0 H2 GLY A 1 -20.676 -13.252 6.972 1.00 16.57 H new ATOM 0 H3 GLY A 1 -20.589 -13.297 5.277 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -19.850 -10.977 6.982 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -19.760 -11.023 5.232 1.00 16.05 H new ATOM 10 N ALA A 2 -22.519 -11.251 7.048 1.00 15.00 N ATOM 11 CA ALA A 2 -23.924 -10.880 7.089 1.00 14.51 C ATOM 12 C ALA A 2 -24.084 -9.466 7.624 1.00 13.72 C ATOM 13 O ALA A 2 -23.699 -9.186 8.762 1.00 13.57 O ATOM 14 CB ALA A 2 -24.702 -11.863 7.949 1.00 14.90 C ATOM 0 H ALA A 2 -22.189 -11.740 7.880 1.00 15.00 H new ATOM 0 HA ALA A 2 -24.322 -10.912 6.075 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -25.753 -11.574 7.972 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -24.610 -12.865 7.530 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -24.302 -11.856 8.963 1.00 14.90 H new ATOM 20 N MET A 3 -24.634 -8.582 6.787 1.00 13.39 N ATOM 21 CA MET A 3 -24.850 -7.167 7.127 1.00 12.79 C ATOM 22 C MET A 3 -23.533 -6.392 7.152 1.00 11.93 C ATOM 23 O MET A 3 -23.446 -5.281 6.629 1.00 11.75 O ATOM 24 CB MET A 3 -25.580 -7.010 8.468 1.00 13.21 C ATOM 25 CG MET A 3 -27.000 -7.553 8.469 1.00 13.71 C ATOM 26 SD MET A 3 -27.798 -7.419 10.083 1.00 14.16 S ATOM 27 CE MET A 3 -26.737 -8.467 11.077 1.00 14.85 C ATOM 0 H MET A 3 -24.945 -8.827 5.847 1.00 13.39 H new ATOM 0 HA MET A 3 -25.483 -6.748 6.344 1.00 12.79 H new ATOM 0 HB2 MET A 3 -25.007 -7.519 9.243 1.00 13.21 H new ATOM 0 HB3 MET A 3 -25.606 -5.953 8.734 1.00 13.21 H new ATOM 0 HG2 MET A 3 -27.592 -7.012 7.730 1.00 13.71 H new ATOM 0 HG3 MET A 3 -26.985 -8.599 8.162 1.00 13.71 H new ATOM 0 HE1 MET A 3 -27.281 -8.803 11.960 1.00 14.85 H new ATOM 0 HE2 MET A 3 -26.427 -9.332 10.490 1.00 14.85 H new ATOM 0 HE3 MET A 3 -25.856 -7.904 11.386 1.00 14.85 H new ATOM 37 N GLU A 4 -22.516 -6.980 7.762 1.00 11.61 N ATOM 38 CA GLU A 4 -21.199 -6.371 7.831 1.00 10.99 C ATOM 39 C GLU A 4 -20.152 -7.354 7.327 1.00 10.29 C ATOM 40 O GLU A 4 -20.239 -8.555 7.590 1.00 10.23 O ATOM 41 CB GLU A 4 -20.880 -5.941 9.265 1.00 11.36 C ATOM 42 CG GLU A 4 -21.880 -4.946 9.832 1.00 11.71 C ATOM 43 CD GLU A 4 -21.515 -4.477 11.223 1.00 12.04 C ATOM 44 OE1 GLU A 4 -20.788 -3.469 11.340 1.00 12.13 O ATOM 45 OE2 GLU A 4 -21.958 -5.107 12.206 1.00 12.38 O ATOM 0 H GLU A 4 -22.580 -7.889 8.221 1.00 11.61 H new ATOM 0 HA GLU A 4 -21.187 -5.483 7.199 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -20.854 -6.824 9.904 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -19.884 -5.499 9.291 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -21.944 -4.084 9.168 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -22.869 -5.405 9.856 1.00 11.71 H new ATOM 52 N VAL A 5 -19.174 -6.844 6.597 1.00 10.00 N ATOM 53 CA VAL A 5 -18.132 -7.678 6.020 1.00 9.55 C ATOM 54 C VAL A 5 -16.775 -7.331 6.618 1.00 8.56 C ATOM 55 O VAL A 5 -16.592 -6.242 7.162 1.00 8.34 O ATOM 56 CB VAL A 5 -18.075 -7.523 4.485 1.00 10.05 C ATOM 57 CG1 VAL A 5 -19.321 -8.112 3.842 1.00 10.49 C ATOM 58 CG2 VAL A 5 -17.915 -6.060 4.094 1.00 10.72 C ATOM 0 H VAL A 5 -19.080 -5.850 6.389 1.00 10.00 H new ATOM 0 HA VAL A 5 -18.375 -8.714 6.255 1.00 9.55 H new ATOM 0 HB VAL A 5 -17.206 -8.070 4.121 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -19.263 -7.993 2.760 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -19.391 -9.172 4.088 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -20.204 -7.594 4.217 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -17.877 -5.976 3.008 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -18.761 -5.487 4.473 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -16.992 -5.668 4.521 1.00 10.72 H new ATOM 68 N GLN A 6 -15.825 -8.248 6.508 1.00 8.21 N ATOM 69 CA GLN A 6 -14.502 -8.057 7.093 1.00 7.51 C ATOM 70 C GLN A 6 -13.569 -7.364 6.105 1.00 6.86 C ATOM 71 O GLN A 6 -12.404 -7.738 5.953 1.00 6.99 O ATOM 72 CB GLN A 6 -13.907 -9.399 7.544 1.00 8.02 C ATOM 73 CG GLN A 6 -14.595 -10.004 8.763 1.00 8.25 C ATOM 74 CD GLN A 6 -16.006 -10.487 8.479 1.00 8.71 C ATOM 75 OE1 GLN A 6 -16.317 -10.932 7.375 1.00 8.94 O ATOM 76 NE2 GLN A 6 -16.876 -10.384 9.470 1.00 9.12 N ATOM 0 H GLN A 6 -15.944 -9.135 6.018 1.00 8.21 H new ATOM 0 HA GLN A 6 -14.609 -7.418 7.969 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -13.966 -10.107 6.717 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -12.850 -9.259 7.769 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -13.999 -10.840 9.130 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -14.626 -9.261 9.560 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -16.580 -10.010 10.372 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -17.843 -10.679 9.333 1.00 9.12 H new ATOM 85 N THR A 7 -14.099 -6.351 5.438 1.00 6.49 N ATOM 86 CA THR A 7 -13.336 -5.562 4.489 1.00 6.18 C ATOM 87 C THR A 7 -14.045 -4.233 4.238 1.00 5.42 C ATOM 88 O THR A 7 -15.276 -4.156 4.275 1.00 5.59 O ATOM 89 CB THR A 7 -13.131 -6.316 3.151 1.00 6.94 C ATOM 90 OG1 THR A 7 -12.312 -5.545 2.259 1.00 7.11 O ATOM 91 CG2 THR A 7 -14.462 -6.626 2.481 1.00 7.53 C ATOM 0 H THR A 7 -15.069 -6.054 5.540 1.00 6.49 H new ATOM 0 HA THR A 7 -12.351 -5.378 4.918 1.00 6.18 H new ATOM 0 HB THR A 7 -12.630 -7.257 3.378 1.00 6.94 H new ATOM 0 HG1 THR A 7 -12.191 -6.036 1.420 1.00 7.11 H new ATOM 0 HG21 THR A 7 -14.284 -7.155 1.545 1.00 7.53 H new ATOM 0 HG22 THR A 7 -15.065 -7.249 3.141 1.00 7.53 H new ATOM 0 HG23 THR A 7 -14.992 -5.696 2.277 1.00 7.53 H new ATOM 99 N SER A 8 -13.264 -3.188 4.019 1.00 4.98 N ATOM 100 CA SER A 8 -13.800 -1.869 3.735 1.00 4.63 C ATOM 101 C SER A 8 -14.350 -1.796 2.311 1.00 3.83 C ATOM 102 O SER A 8 -15.540 -1.540 2.109 1.00 4.10 O ATOM 103 CB SER A 8 -12.704 -0.832 3.949 1.00 5.29 C ATOM 104 OG SER A 8 -11.461 -1.320 3.468 1.00 5.79 O ATOM 0 H SER A 8 -12.245 -3.230 4.033 1.00 4.98 H new ATOM 0 HA SER A 8 -14.629 -1.664 4.413 1.00 4.63 H new ATOM 0 HB2 SER A 8 -12.963 0.092 3.433 1.00 5.29 H new ATOM 0 HB3 SER A 8 -12.622 -0.593 5.009 1.00 5.29 H new ATOM 0 HG SER A 8 -10.814 -1.349 4.204 1.00 5.79 H new ATOM 110 N GLN A 9 -13.477 -2.025 1.331 1.00 3.35 N ATOM 111 CA GLN A 9 -13.872 -2.048 -0.076 1.00 3.09 C ATOM 112 C GLN A 9 -12.733 -2.556 -0.953 1.00 2.31 C ATOM 113 O GLN A 9 -12.940 -3.400 -1.824 1.00 2.73 O ATOM 114 CB GLN A 9 -14.336 -0.663 -0.557 1.00 3.84 C ATOM 115 CG GLN A 9 -13.402 0.479 -0.183 1.00 4.69 C ATOM 116 CD GLN A 9 -13.822 1.812 -0.780 1.00 5.61 C ATOM 117 OE1 GLN A 9 -14.414 1.778 -1.965 1.00 6.18 O flip ATOM 118 NE2 GLN A 9 -13.599 2.867 -0.188 1.00 6.12 N flip ATOM 0 H GLN A 9 -12.484 -2.198 1.488 1.00 3.35 H new ATOM 0 HA GLN A 9 -14.714 -2.734 -0.164 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -14.445 -0.686 -1.641 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -15.323 -0.460 -0.142 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -13.365 0.569 0.903 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -12.393 0.240 -0.518 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -13.141 2.853 0.723 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -13.872 3.755 -0.608 1.00 6.12 H new ATOM 127 N LYS A 10 -11.529 -2.054 -0.713 1.00 1.81 N ATOM 128 CA LYS A 10 -10.366 -2.452 -1.493 1.00 1.63 C ATOM 129 C LYS A 10 -9.087 -2.285 -0.683 1.00 1.14 C ATOM 130 O LYS A 10 -8.839 -1.228 -0.101 1.00 1.76 O ATOM 131 CB LYS A 10 -10.291 -1.640 -2.794 1.00 2.46 C ATOM 132 CG LYS A 10 -10.388 -0.135 -2.590 1.00 3.20 C ATOM 133 CD LYS A 10 -10.421 0.612 -3.912 1.00 4.16 C ATOM 134 CE LYS A 10 -10.660 2.098 -3.701 1.00 4.95 C ATOM 135 NZ LYS A 10 -10.752 2.838 -4.988 1.00 5.78 N ATOM 0 H LYS A 10 -11.333 -1.369 0.017 1.00 1.81 H new ATOM 0 HA LYS A 10 -10.470 -3.507 -1.748 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -9.352 -1.868 -3.299 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -11.096 -1.959 -3.457 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.287 0.097 -2.019 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.538 0.207 -2.000 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -9.478 0.464 -4.439 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -11.208 0.201 -4.545 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.581 2.240 -3.135 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -9.850 2.514 -3.101 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -10.915 3.847 -4.797 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -9.864 2.725 -5.518 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -11.541 2.460 -5.550 1.00 5.78 H new ATOM 149 N SER A 11 -8.287 -3.335 -0.641 1.00 0.75 N ATOM 150 CA SER A 11 -7.031 -3.307 0.080 1.00 0.74 C ATOM 151 C SER A 11 -5.881 -3.116 -0.899 1.00 0.56 C ATOM 152 O SER A 11 -5.897 -3.651 -2.009 1.00 0.73 O ATOM 153 CB SER A 11 -6.852 -4.601 0.874 1.00 1.28 C ATOM 154 OG SER A 11 -7.943 -4.805 1.758 1.00 1.89 O ATOM 0 H SER A 11 -8.488 -4.223 -1.102 1.00 0.75 H new ATOM 0 HA SER A 11 -7.037 -2.472 0.781 1.00 0.74 H new ATOM 0 HB2 SER A 11 -6.771 -5.445 0.189 1.00 1.28 H new ATOM 0 HB3 SER A 11 -5.922 -4.559 1.441 1.00 1.28 H new ATOM 0 HG SER A 11 -7.810 -5.639 2.255 1.00 1.89 H new ATOM 160 N TYR A 12 -4.904 -2.332 -0.493 1.00 0.36 N ATOM 161 CA TYR A 12 -3.748 -2.058 -1.328 1.00 0.21 C ATOM 162 C TYR A 12 -2.585 -2.931 -0.886 1.00 0.17 C ATOM 163 O TYR A 12 -2.124 -2.822 0.247 1.00 0.22 O ATOM 164 CB TYR A 12 -3.368 -0.582 -1.224 1.00 0.26 C ATOM 165 CG TYR A 12 -4.483 0.368 -1.596 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.426 0.753 -0.656 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.593 0.879 -2.881 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.448 1.616 -0.980 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.615 1.747 -3.215 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.541 2.112 -2.261 1.00 0.43 C ATOM 171 OH TYR A 12 -7.560 2.977 -2.591 1.00 0.52 O ATOM 0 H TYR A 12 -4.886 -1.870 0.416 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.990 -2.284 -2.366 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.050 -0.370 -0.203 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.511 -0.392 -1.871 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -5.357 0.368 0.351 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.870 0.594 -3.631 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.173 1.903 -0.233 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.688 2.138 -4.219 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.479 3.233 -3.534 1.00 0.52 H new ATOM 181 N VAL A 13 -2.124 -3.801 -1.768 1.00 0.18 N ATOM 182 CA VAL A 13 -1.081 -4.753 -1.418 1.00 0.20 C ATOM 183 C VAL A 13 0.258 -4.357 -2.030 1.00 0.19 C ATOM 184 O VAL A 13 0.378 -4.236 -3.248 1.00 0.29 O ATOM 185 CB VAL A 13 -1.435 -6.177 -1.902 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.466 -7.201 -1.326 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.871 -6.535 -1.553 1.00 0.43 C ATOM 0 H VAL A 13 -2.454 -3.869 -2.731 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.004 -4.744 -0.331 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.342 -6.193 -2.988 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.735 -8.196 -1.680 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.548 -6.963 -1.647 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.517 -7.178 -0.237 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.091 -7.542 -1.906 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.004 -6.492 -0.472 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.549 -5.827 -2.030 1.00 0.43 H new ATOM 197 N CYS A 14 1.257 -4.146 -1.186 1.00 0.16 N ATOM 198 CA CYS A 14 2.616 -3.957 -1.668 1.00 0.22 C ATOM 199 C CYS A 14 3.184 -5.302 -2.097 1.00 0.23 C ATOM 200 O CYS A 14 3.306 -6.215 -1.277 1.00 0.21 O ATOM 201 CB CYS A 14 3.506 -3.332 -0.589 1.00 0.26 C ATOM 202 SG CYS A 14 5.257 -3.215 -1.047 1.00 0.59 S ATOM 0 H CYS A 14 1.154 -4.102 -0.172 1.00 0.16 H new ATOM 0 HA CYS A 14 2.594 -3.274 -2.517 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.134 -2.333 -0.361 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.419 -3.921 0.324 1.00 0.26 H new ATOM 207 N PRO A 15 3.552 -5.443 -3.377 1.00 0.33 N ATOM 208 CA PRO A 15 4.017 -6.719 -3.931 1.00 0.42 C ATOM 209 C PRO A 15 5.353 -7.169 -3.346 1.00 0.45 C ATOM 210 O PRO A 15 5.753 -8.321 -3.506 1.00 0.57 O ATOM 211 CB PRO A 15 4.159 -6.429 -5.429 1.00 0.53 C ATOM 212 CG PRO A 15 4.349 -4.954 -5.517 1.00 0.61 C ATOM 213 CD PRO A 15 3.547 -4.369 -4.390 1.00 0.41 C ATOM 0 HA PRO A 15 3.326 -7.530 -3.701 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.008 -6.963 -5.856 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.273 -6.747 -5.979 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.402 -4.690 -5.425 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.007 -4.573 -6.479 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.998 -3.453 -4.008 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.534 -4.118 -4.705 1.00 0.41 H new ATOM 221 N ASN A 16 6.047 -6.253 -2.683 1.00 0.42 N ATOM 222 CA ASN A 16 7.347 -6.561 -2.100 1.00 0.51 C ATOM 223 C ASN A 16 7.218 -7.047 -0.656 1.00 0.41 C ATOM 224 O ASN A 16 7.989 -7.898 -0.208 1.00 0.56 O ATOM 225 CB ASN A 16 8.257 -5.330 -2.153 1.00 0.66 C ATOM 226 CG ASN A 16 9.686 -5.629 -1.730 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.169 -6.824 -2.041 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 10.362 -4.784 -1.148 1.00 1.05 N flip ATOM 0 H ASN A 16 5.733 -5.294 -2.536 1.00 0.42 H new ATOM 0 HA ASN A 16 7.788 -7.366 -2.688 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.260 -4.931 -3.167 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.847 -4.554 -1.506 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.959 -3.874 -0.924 1.00 1.05 H new ATOM 0 HD22 ASN A 16 11.326 -4.992 -0.889 1.00 1.05 H new ATOM 235 N CYS A 17 6.241 -6.517 0.071 1.00 0.26 N ATOM 236 CA CYS A 17 6.160 -6.764 1.509 1.00 0.29 C ATOM 237 C CYS A 17 4.929 -7.580 1.902 1.00 0.24 C ATOM 238 O CYS A 17 4.877 -8.152 2.993 1.00 0.36 O ATOM 239 CB CYS A 17 6.136 -5.435 2.265 1.00 0.45 C ATOM 240 SG CYS A 17 7.431 -4.278 1.776 1.00 0.78 S ATOM 0 H CYS A 17 5.502 -5.921 -0.303 1.00 0.26 H new ATOM 0 HA CYS A 17 7.042 -7.345 1.777 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.166 -4.962 2.113 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.229 -5.636 3.332 1.00 0.45 H new ATOM 245 N GLY A 18 3.939 -7.625 1.020 1.00 0.18 N ATOM 246 CA GLY A 18 2.666 -8.228 1.374 1.00 0.22 C ATOM 247 C GLY A 18 1.887 -7.334 2.314 1.00 0.20 C ATOM 248 O GLY A 18 0.922 -7.758 2.948 1.00 0.30 O ATOM 0 H GLY A 18 3.993 -7.257 0.070 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.082 -8.410 0.472 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.836 -9.196 1.844 1.00 0.22 H new ATOM 252 N LYS A 19 2.321 -6.083 2.390 1.00 0.14 N ATOM 253 CA LYS A 19 1.740 -5.106 3.293 1.00 0.16 C ATOM 254 C LYS A 19 0.449 -4.557 2.697 1.00 0.16 C ATOM 255 O LYS A 19 0.442 -4.096 1.554 1.00 0.21 O ATOM 256 CB LYS A 19 2.740 -3.968 3.523 1.00 0.22 C ATOM 257 CG LYS A 19 2.493 -3.169 4.790 1.00 0.31 C ATOM 258 CD LYS A 19 2.896 -3.956 6.022 1.00 0.47 C ATOM 259 CE LYS A 19 2.577 -3.196 7.296 1.00 0.68 C ATOM 260 NZ LYS A 19 2.881 -3.993 8.512 1.00 1.61 N ATOM 0 H LYS A 19 3.088 -5.719 1.825 1.00 0.14 H new ATOM 0 HA LYS A 19 1.512 -5.581 4.247 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.746 -4.386 3.561 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.707 -3.292 2.668 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.056 -2.237 4.751 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.438 -2.902 4.855 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.377 -4.914 6.029 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.964 -4.172 5.984 1.00 0.47 H new ATOM 0 HE2 LYS A 19 3.150 -2.269 7.318 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.523 -2.919 7.298 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.648 -3.436 9.359 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 2.316 -4.866 8.505 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.892 -4.236 8.524 1.00 1.61 H new ATOM 274 N ILE A 20 -0.637 -4.623 3.456 1.00 0.16 N ATOM 275 CA ILE A 20 -1.925 -4.161 2.965 1.00 0.19 C ATOM 276 C ILE A 20 -2.334 -2.840 3.613 1.00 0.15 C ATOM 277 O ILE A 20 -2.304 -2.689 4.837 1.00 0.17 O ATOM 278 CB ILE A 20 -3.035 -5.215 3.171 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.193 -5.563 4.651 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.726 -6.465 2.360 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.336 -6.515 4.926 1.00 1.77 C ATOM 0 H ILE A 20 -0.651 -4.990 4.408 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.805 -3.999 1.894 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.978 -4.793 2.823 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.266 -6.006 5.013 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.350 -4.645 5.218 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.515 -7.202 2.512 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.669 -6.208 1.302 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -1.772 -6.882 2.684 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -4.390 -6.719 5.995 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.272 -6.065 4.594 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.170 -7.448 4.387 1.00 1.77 H new ATOM 293 N PHE A 21 -2.690 -1.882 2.777 1.00 0.15 N ATOM 294 CA PHE A 21 -3.081 -0.561 3.220 1.00 0.12 C ATOM 295 C PHE A 21 -4.521 -0.308 2.825 1.00 0.13 C ATOM 296 O PHE A 21 -5.004 -0.869 1.843 1.00 0.19 O ATOM 297 CB PHE A 21 -2.165 0.502 2.615 1.00 0.18 C ATOM 298 CG PHE A 21 -0.769 0.476 3.173 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.187 -0.374 2.641 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.412 1.302 4.225 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.470 -0.402 3.148 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.869 1.278 4.734 1.00 0.50 C ATOM 303 CZ PHE A 21 1.807 0.433 4.210 1.00 0.37 C ATOM 0 H PHE A 21 -2.715 -2.002 1.764 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.990 -0.505 4.305 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.119 0.360 1.535 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.599 1.487 2.789 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.075 -1.023 1.819 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.144 1.972 4.651 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.208 -1.067 2.724 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.133 1.931 5.552 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.807 0.413 4.619 1.00 0.37 H new ATOM 313 N ARG A 22 -5.210 0.500 3.600 1.00 0.13 N ATOM 314 CA ARG A 22 -6.591 0.817 3.306 1.00 0.17 C ATOM 315 C ARG A 22 -6.699 2.166 2.598 1.00 0.14 C ATOM 316 O ARG A 22 -7.681 2.443 1.911 1.00 0.24 O ATOM 317 CB ARG A 22 -7.411 0.820 4.589 1.00 0.27 C ATOM 318 CG ARG A 22 -8.894 0.918 4.332 1.00 0.39 C ATOM 319 CD ARG A 22 -9.694 0.837 5.619 1.00 0.57 C ATOM 320 NE ARG A 22 -9.580 -0.478 6.246 1.00 1.38 N ATOM 321 CZ ARG A 22 -10.517 -1.031 7.014 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.647 -0.383 7.267 1.00 1.79 N ATOM 323 NH2 ARG A 22 -10.321 -2.238 7.526 1.00 2.85 N ATOM 0 H ARG A 22 -4.838 0.949 4.437 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.987 0.052 2.638 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.203 -0.091 5.150 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.098 1.657 5.213 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.114 1.858 3.825 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.201 0.115 3.662 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.345 1.602 6.313 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.742 1.050 5.410 1.00 0.57 H new ATOM 0 HE ARG A 22 -8.724 -1.009 6.084 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -11.802 0.545 6.872 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.360 -0.813 7.856 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -9.455 -2.740 7.331 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -11.036 -2.665 8.115 1.00 2.85 H new ATOM 337 N TRP A 23 -5.681 2.998 2.765 1.00 0.13 N ATOM 338 CA TRP A 23 -5.662 4.318 2.145 1.00 0.14 C ATOM 339 C TRP A 23 -4.613 4.372 1.043 1.00 0.12 C ATOM 340 O TRP A 23 -3.562 3.739 1.138 1.00 0.15 O ATOM 341 CB TRP A 23 -5.369 5.391 3.194 1.00 0.20 C ATOM 342 CG TRP A 23 -6.264 5.307 4.389 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.938 4.812 5.617 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.633 5.719 4.470 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.020 4.890 6.458 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.072 5.444 5.778 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.532 6.295 3.565 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.369 5.725 6.201 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.817 6.572 3.990 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.223 6.288 5.297 1.00 0.59 C ATOM 0 H TRP A 23 -4.856 2.783 3.325 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.642 4.508 1.707 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.332 5.300 3.518 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.475 6.375 2.737 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.970 4.417 5.888 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.038 4.585 7.431 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.227 6.519 2.553 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.688 5.505 7.209 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.520 7.016 3.300 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.234 6.519 5.598 1.00 0.59 H new ATOM 361 N ARG A 24 -4.916 5.119 -0.008 1.00 0.16 N ATOM 362 CA ARG A 24 -4.025 5.241 -1.155 1.00 0.20 C ATOM 363 C ARG A 24 -2.798 6.094 -0.825 1.00 0.16 C ATOM 364 O ARG A 24 -1.693 5.796 -1.278 1.00 0.18 O ATOM 365 CB ARG A 24 -4.780 5.839 -2.346 1.00 0.33 C ATOM 366 CG ARG A 24 -3.962 5.907 -3.629 1.00 0.99 C ATOM 367 CD ARG A 24 -3.595 4.520 -4.133 1.00 1.17 C ATOM 368 NE ARG A 24 -2.846 4.565 -5.388 1.00 1.84 N ATOM 369 CZ ARG A 24 -2.684 3.518 -6.198 1.00 2.36 C ATOM 370 NH1 ARG A 24 -3.229 2.347 -5.893 1.00 2.35 N ATOM 371 NH2 ARG A 24 -1.975 3.641 -7.315 1.00 3.34 N ATOM 0 H ARG A 24 -5.780 5.655 -0.091 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.675 4.242 -1.415 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.676 5.246 -2.530 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.111 6.844 -2.085 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -4.529 6.435 -4.395 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.053 6.483 -3.452 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.001 4.006 -3.377 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -4.504 3.936 -4.276 1.00 1.17 H new ATOM 0 HE ARG A 24 -2.421 5.451 -5.661 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.774 2.246 -5.037 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -3.103 1.548 -6.515 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -1.553 4.538 -7.555 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -1.853 2.838 -7.933 1.00 3.34 H new ATOM 385 N VAL A 25 -2.992 7.136 -0.018 1.00 0.17 N ATOM 386 CA VAL A 25 -1.930 8.106 0.251 1.00 0.20 C ATOM 387 C VAL A 25 -0.755 7.472 0.992 1.00 0.17 C ATOM 388 O VAL A 25 0.399 7.622 0.590 1.00 0.20 O ATOM 389 CB VAL A 25 -2.446 9.329 1.045 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.350 10.187 0.176 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.180 8.904 2.310 1.00 0.47 C ATOM 0 H VAL A 25 -3.872 7.330 0.460 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.583 8.450 -0.724 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.579 9.918 1.342 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.703 11.042 0.752 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.793 10.539 -0.692 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.203 9.596 -0.156 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.529 9.789 2.843 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.034 8.281 2.043 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.504 8.338 2.950 1.00 0.47 H new ATOM 401 N ASN A 26 -1.049 6.749 2.061 1.00 0.13 N ATOM 402 CA ASN A 26 -0.011 6.106 2.854 1.00 0.14 C ATOM 403 C ASN A 26 0.602 4.933 2.092 1.00 0.11 C ATOM 404 O ASN A 26 1.746 4.551 2.332 1.00 0.14 O ATOM 405 CB ASN A 26 -0.536 5.695 4.245 1.00 0.18 C ATOM 406 CG ASN A 26 -1.816 4.874 4.237 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.917 3.902 3.353 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.698 5.091 5.065 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.998 6.592 2.400 1.00 0.13 H new ATOM 0 HA ASN A 26 0.785 6.830 3.027 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.240 5.124 4.754 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.705 6.597 4.833 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.591 5.851 5.737 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.537 4.511 5.080 1.00 0.24 H new ATOM 415 N PHE A 27 -0.175 4.369 1.173 1.00 0.11 N ATOM 416 CA PHE A 27 0.285 3.261 0.341 1.00 0.10 C ATOM 417 C PHE A 27 1.387 3.728 -0.602 1.00 0.10 C ATOM 418 O PHE A 27 2.453 3.117 -0.678 1.00 0.12 O ATOM 419 CB PHE A 27 -0.877 2.685 -0.465 1.00 0.12 C ATOM 420 CG PHE A 27 -0.472 1.533 -1.332 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.101 0.321 -0.776 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.476 1.663 -2.709 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.258 -0.740 -1.580 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.114 0.609 -3.518 1.00 0.60 C ATOM 425 CZ PHE A 27 0.304 -0.600 -2.920 1.00 0.20 C ATOM 0 H PHE A 27 -1.133 4.663 0.984 1.00 0.11 H new ATOM 0 HA PHE A 27 0.684 2.484 0.993 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.661 2.360 0.219 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.304 3.470 -1.089 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.093 0.205 0.298 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.767 2.603 -3.155 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.504 -1.691 -1.132 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.149 0.706 -4.593 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.660 -1.412 -3.536 1.00 0.20 H new ATOM 435 N ILE A 28 1.129 4.826 -1.303 1.00 0.10 N ATOM 436 CA ILE A 28 2.102 5.390 -2.230 1.00 0.13 C ATOM 437 C ILE A 28 3.363 5.816 -1.481 1.00 0.15 C ATOM 438 O ILE A 28 4.471 5.730 -2.009 1.00 0.20 O ATOM 439 CB ILE A 28 1.510 6.592 -3.003 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.291 6.148 -3.818 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.553 7.227 -3.915 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.586 5.042 -4.812 1.00 0.22 C ATOM 0 H ILE A 28 0.252 5.344 -1.247 1.00 0.10 H new ATOM 0 HA ILE A 28 2.361 4.617 -2.954 1.00 0.13 H new ATOM 0 HB ILE A 28 1.197 7.342 -2.276 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.488 5.810 -3.134 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.108 7.009 -4.355 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.108 8.069 -4.445 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.394 7.578 -3.317 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.904 6.489 -4.636 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.326 4.783 -5.350 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.341 5.382 -5.521 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.955 4.165 -4.281 1.00 0.22 H new ATOM 454 N ARG A 29 3.177 6.258 -0.242 1.00 0.14 N ATOM 455 CA ARG A 29 4.290 6.609 0.636 1.00 0.18 C ATOM 456 C ARG A 29 5.196 5.398 0.866 1.00 0.15 C ATOM 457 O ARG A 29 6.418 5.481 0.719 1.00 0.19 O ATOM 458 CB ARG A 29 3.742 7.113 1.974 1.00 0.23 C ATOM 459 CG ARG A 29 4.815 7.527 2.967 1.00 0.35 C ATOM 460 CD ARG A 29 4.202 8.073 4.246 1.00 1.04 C ATOM 461 NE ARG A 29 5.205 8.314 5.283 1.00 1.81 N ATOM 462 CZ ARG A 29 5.074 9.223 6.252 1.00 2.64 C ATOM 463 NH1 ARG A 29 4.008 10.012 6.290 1.00 2.92 N ATOM 464 NH2 ARG A 29 6.016 9.344 7.176 1.00 3.61 N ATOM 0 H ARG A 29 2.257 6.383 0.181 1.00 0.14 H new ATOM 0 HA ARG A 29 4.880 7.394 0.163 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.086 7.963 1.789 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.130 6.330 2.422 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.447 6.670 3.201 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.457 8.284 2.517 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.678 9.003 4.027 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.458 7.369 4.619 1.00 1.04 H new ATOM 0 HE ARG A 29 6.057 7.753 5.265 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.284 9.926 5.577 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.913 10.705 7.032 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.840 8.743 7.146 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.917 10.038 7.917 1.00 3.61 H new ATOM 478 N HIS A 30 4.576 4.273 1.199 1.00 0.13 N ATOM 479 CA HIS A 30 5.292 3.026 1.460 1.00 0.15 C ATOM 480 C HIS A 30 5.992 2.525 0.195 1.00 0.19 C ATOM 481 O HIS A 30 7.107 2.009 0.251 1.00 0.29 O ATOM 482 CB HIS A 30 4.299 1.985 1.999 1.00 0.21 C ATOM 483 CG HIS A 30 4.831 0.585 2.143 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.895 0.231 2.941 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.379 -0.567 1.588 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.050 -1.101 2.846 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.153 -1.631 2.035 1.00 0.43 N ATOM 0 H HIS A 30 3.564 4.197 1.296 1.00 0.13 H new ATOM 0 HA HIS A 30 6.067 3.199 2.207 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.944 2.320 2.973 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.434 1.958 1.336 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.546 -0.645 0.905 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.810 -1.665 3.366 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.050 -2.615 1.788 1.00 0.43 H new ATOM 495 N LEU A 31 5.334 2.702 -0.942 1.00 0.18 N ATOM 496 CA LEU A 31 5.879 2.268 -2.225 1.00 0.27 C ATOM 497 C LEU A 31 6.949 3.228 -2.733 1.00 0.33 C ATOM 498 O LEU A 31 7.804 2.844 -3.531 1.00 0.43 O ATOM 499 CB LEU A 31 4.762 2.122 -3.262 1.00 0.31 C ATOM 500 CG LEU A 31 4.082 0.746 -3.312 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.043 -0.308 -3.835 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.564 0.344 -1.942 1.00 0.28 C ATOM 0 H LEU A 31 4.417 3.145 -1.004 1.00 0.18 H new ATOM 0 HA LEU A 31 6.348 1.296 -2.071 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.002 2.876 -3.060 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.174 2.340 -4.247 1.00 0.31 H new ATOM 0 HG LEU A 31 3.234 0.818 -3.993 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.542 -1.276 -3.863 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.367 -0.038 -4.840 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.911 -0.367 -3.178 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.087 -0.634 -2.006 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.395 0.297 -1.238 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.838 1.080 -1.597 1.00 0.28 H new ATOM 514 N ARG A 32 6.887 4.479 -2.290 1.00 0.35 N ATOM 515 CA ARG A 32 7.879 5.476 -2.678 1.00 0.51 C ATOM 516 C ARG A 32 9.252 5.082 -2.151 1.00 0.67 C ATOM 517 O ARG A 32 10.269 5.289 -2.813 1.00 0.85 O ATOM 518 CB ARG A 32 7.492 6.862 -2.156 1.00 0.64 C ATOM 519 CG ARG A 32 8.464 7.959 -2.565 1.00 1.23 C ATOM 520 CD ARG A 32 8.026 9.316 -2.041 1.00 1.57 C ATOM 521 NE ARG A 32 7.927 9.337 -0.583 1.00 2.21 N ATOM 522 CZ ARG A 32 7.181 10.203 0.101 1.00 3.03 C ATOM 523 NH1 ARG A 32 6.478 11.133 -0.536 1.00 3.30 N ATOM 524 NH2 ARG A 32 7.142 10.141 1.426 1.00 4.00 N ATOM 0 H ARG A 32 6.162 4.827 -1.663 1.00 0.35 H new ATOM 0 HA ARG A 32 7.914 5.518 -3.767 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.497 7.114 -2.522 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.432 6.828 -1.068 1.00 0.64 H new ATOM 0 HG2 ARG A 32 9.459 7.725 -2.185 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.538 7.994 -3.652 1.00 1.23 H new ATOM 0 HD2 ARG A 32 8.736 10.076 -2.367 1.00 1.57 H new ATOM 0 HD3 ARG A 32 7.060 9.576 -2.473 1.00 1.57 H new ATOM 0 HE ARG A 32 8.462 8.646 -0.057 1.00 2.21 H new ATOM 0 HH11 ARG A 32 6.508 11.187 -1.554 1.00 3.30 H new ATOM 0 HH12 ARG A 32 5.909 11.793 -0.007 1.00 3.30 H new ATOM 0 HH21 ARG A 32 7.683 9.431 1.919 1.00 4.00 H new ATOM 0 HH22 ARG A 32 6.571 10.804 1.951 1.00 4.00 H new ATOM 538 N SER A 33 9.270 4.491 -0.966 1.00 0.72 N ATOM 539 CA SER A 33 10.502 3.985 -0.385 1.00 0.97 C ATOM 540 C SER A 33 10.770 2.566 -0.880 1.00 1.08 C ATOM 541 O SER A 33 11.180 1.698 -0.111 1.00 1.61 O ATOM 542 CB SER A 33 10.408 4.007 1.143 1.00 1.08 C ATOM 543 OG SER A 33 10.075 5.303 1.611 1.00 1.67 O ATOM 0 H SER A 33 8.442 4.350 -0.387 1.00 0.72 H new ATOM 0 HA SER A 33 11.329 4.624 -0.694 1.00 0.97 H new ATOM 0 HB2 SER A 33 9.656 3.292 1.475 1.00 1.08 H new ATOM 0 HB3 SER A 33 11.359 3.693 1.574 1.00 1.08 H new ATOM 0 HG SER A 33 10.019 5.293 2.589 1.00 1.67 H new ATOM 549 N ARG A 34 10.544 2.357 -2.174 1.00 1.04 N ATOM 550 CA ARG A 34 10.654 1.039 -2.788 1.00 1.27 C ATOM 551 C ARG A 34 12.040 0.447 -2.566 1.00 1.81 C ATOM 552 O ARG A 34 13.035 1.178 -2.517 1.00 2.50 O ATOM 553 CB ARG A 34 10.345 1.136 -4.282 1.00 1.17 C ATOM 554 CG ARG A 34 10.091 -0.207 -4.944 1.00 1.32 C ATOM 555 CD ARG A 34 9.576 -0.034 -6.363 1.00 1.95 C ATOM 556 NE ARG A 34 8.360 0.778 -6.406 1.00 2.60 N ATOM 557 CZ ARG A 34 7.434 0.686 -7.359 1.00 3.38 C ATOM 558 NH1 ARG A 34 7.578 -0.184 -8.350 1.00 3.63 N ATOM 559 NH2 ARG A 34 6.363 1.469 -7.320 1.00 4.29 N ATOM 0 H ARG A 34 10.280 3.096 -2.825 1.00 1.04 H new ATOM 0 HA ARG A 34 9.929 0.375 -2.317 1.00 1.27 H new ATOM 0 HB2 ARG A 34 9.470 1.771 -4.422 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.178 1.627 -4.785 1.00 1.17 H new ATOM 0 HG2 ARG A 34 11.013 -0.788 -4.958 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.366 -0.772 -4.358 1.00 1.32 H new ATOM 0 HD2 ARG A 34 10.347 0.434 -6.975 1.00 1.95 H new ATOM 0 HD3 ARG A 34 9.375 -1.013 -6.798 1.00 1.95 H new ATOM 0 HE ARG A 34 8.212 1.457 -5.659 1.00 2.60 H new ATOM 0 HH11 ARG A 34 8.401 -0.786 -8.384 1.00 3.63 H new ATOM 0 HH12 ARG A 34 6.866 -0.251 -9.077 1.00 3.63 H new ATOM 0 HH21 ARG A 34 6.250 2.141 -6.561 1.00 4.29 H new ATOM 0 HH22 ARG A 34 5.653 1.399 -8.049 1.00 4.29 H new ATOM 573 N ARG A 35 12.082 -0.878 -2.435 1.00 2.21 N ATOM 574 CA ARG A 35 13.288 -1.601 -2.053 1.00 2.88 C ATOM 575 C ARG A 35 13.579 -1.303 -0.590 1.00 3.25 C ATOM 576 O ARG A 35 14.688 -0.923 -0.201 1.00 3.87 O ATOM 577 CB ARG A 35 14.476 -1.253 -2.961 1.00 3.70 C ATOM 578 CG ARG A 35 15.702 -2.123 -2.731 1.00 4.47 C ATOM 579 CD ARG A 35 16.743 -1.904 -3.814 1.00 5.37 C ATOM 580 NE ARG A 35 16.247 -2.304 -5.130 1.00 6.07 N ATOM 581 CZ ARG A 35 16.839 -1.985 -6.279 1.00 7.01 C ATOM 582 NH1 ARG A 35 17.937 -1.243 -6.279 1.00 7.39 N ATOM 583 NH2 ARG A 35 16.328 -2.401 -7.430 1.00 7.82 N ATOM 0 H ARG A 35 11.274 -1.481 -2.592 1.00 2.21 H new ATOM 0 HA ARG A 35 13.128 -2.672 -2.179 1.00 2.88 H new ATOM 0 HB2 ARG A 35 14.165 -1.347 -4.002 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.748 -0.209 -2.803 1.00 3.70 H new ATOM 0 HG2 ARG A 35 16.134 -1.896 -1.756 1.00 4.47 H new ATOM 0 HG3 ARG A 35 15.408 -3.172 -2.713 1.00 4.47 H new ATOM 0 HD2 ARG A 35 17.028 -0.852 -3.837 1.00 5.37 H new ATOM 0 HD3 ARG A 35 17.642 -2.473 -3.575 1.00 5.37 H new ATOM 0 HE ARG A 35 15.394 -2.862 -5.170 1.00 6.07 H new ATOM 0 HH11 ARG A 35 18.331 -0.915 -5.397 1.00 7.39 H new ATOM 0 HH12 ARG A 35 18.388 -1.000 -7.161 1.00 7.39 H new ATOM 0 HH21 ARG A 35 15.479 -2.967 -7.436 1.00 7.82 H new ATOM 0 HH22 ARG A 35 16.784 -2.155 -8.309 1.00 7.82 H new ATOM 597 N GLU A 36 12.527 -1.443 0.205 1.00 3.49 N ATOM 598 CA GLU A 36 12.587 -1.245 1.641 1.00 4.47 C ATOM 599 C GLU A 36 13.566 -2.230 2.266 1.00 5.10 C ATOM 600 O GLU A 36 14.422 -1.843 3.066 1.00 5.78 O ATOM 601 CB GLU A 36 11.195 -1.436 2.264 1.00 5.02 C ATOM 602 CG GLU A 36 10.091 -0.605 1.617 1.00 4.91 C ATOM 603 CD GLU A 36 9.393 -1.313 0.466 1.00 5.70 C ATOM 604 OE1 GLU A 36 8.180 -1.601 0.591 1.00 6.08 O ATOM 605 OE2 GLU A 36 10.041 -1.591 -0.559 1.00 6.23 O ATOM 0 H GLU A 36 11.600 -1.700 -0.135 1.00 3.49 H new ATOM 0 HA GLU A 36 12.928 -0.228 1.836 1.00 4.47 H new ATOM 0 HB2 GLU A 36 10.924 -2.490 2.200 1.00 5.02 H new ATOM 0 HB3 GLU A 36 11.248 -1.185 3.323 1.00 5.02 H new ATOM 0 HG2 GLU A 36 9.352 -0.345 2.375 1.00 4.91 H new ATOM 0 HG3 GLU A 36 10.517 0.330 1.253 1.00 4.91 H new ATOM 612 N GLN A 37 13.423 -3.498 1.884 1.00 5.24 N ATOM 613 CA GLN A 37 14.261 -4.587 2.383 1.00 6.13 C ATOM 614 C GLN A 37 13.999 -4.851 3.863 1.00 6.51 C ATOM 615 O GLN A 37 13.376 -4.046 4.559 1.00 6.82 O ATOM 616 CB GLN A 37 15.750 -4.296 2.161 1.00 6.67 C ATOM 617 CG GLN A 37 16.139 -4.158 0.700 1.00 6.99 C ATOM 618 CD GLN A 37 17.614 -3.861 0.525 1.00 7.67 C ATOM 619 OE1 GLN A 37 18.027 -2.703 0.506 1.00 8.07 O ATOM 620 NE2 GLN A 37 18.417 -4.906 0.402 1.00 8.10 N ATOM 0 H GLN A 37 12.716 -3.801 1.214 1.00 5.24 H new ATOM 0 HA GLN A 37 13.996 -5.480 1.816 1.00 6.13 H new ATOM 0 HB2 GLN A 37 16.013 -3.377 2.685 1.00 6.67 H new ATOM 0 HB3 GLN A 37 16.337 -5.097 2.609 1.00 6.67 H new ATOM 0 HG2 GLN A 37 15.890 -5.078 0.171 1.00 6.99 H new ATOM 0 HG3 GLN A 37 15.553 -3.360 0.244 1.00 6.99 H new ATOM 0 HE21 GLN A 37 18.032 -5.850 0.423 1.00 8.10 H new ATOM 0 HE22 GLN A 37 19.421 -4.767 0.286 1.00 8.10 H new ATOM 629 N LYS A 38 14.471 -5.992 4.331 1.00 6.85 N ATOM 630 CA LYS A 38 14.316 -6.363 5.729 1.00 7.56 C ATOM 631 C LYS A 38 15.562 -5.966 6.540 1.00 8.08 C ATOM 632 O LYS A 38 15.440 -5.279 7.554 1.00 8.39 O ATOM 633 CB LYS A 38 14.020 -7.866 5.854 1.00 8.06 C ATOM 634 CG LYS A 38 13.629 -8.310 7.255 1.00 8.44 C ATOM 635 CD LYS A 38 12.284 -7.734 7.666 1.00 9.02 C ATOM 636 CE LYS A 38 11.839 -8.266 9.018 1.00 9.65 C ATOM 637 NZ LYS A 38 11.668 -9.742 9.004 1.00 10.19 N ATOM 0 H LYS A 38 14.966 -6.680 3.764 1.00 6.85 H new ATOM 0 HA LYS A 38 13.467 -5.818 6.143 1.00 7.56 H new ATOM 0 HB2 LYS A 38 13.216 -8.125 5.165 1.00 8.06 H new ATOM 0 HB3 LYS A 38 14.901 -8.426 5.540 1.00 8.06 H new ATOM 0 HG2 LYS A 38 13.587 -9.398 7.295 1.00 8.44 H new ATOM 0 HG3 LYS A 38 14.394 -7.994 7.965 1.00 8.44 H new ATOM 0 HD2 LYS A 38 12.350 -6.647 7.706 1.00 9.02 H new ATOM 0 HD3 LYS A 38 11.536 -7.981 6.913 1.00 9.02 H new ATOM 0 HE2 LYS A 38 12.574 -7.993 9.775 1.00 9.65 H new ATOM 0 HE3 LYS A 38 10.898 -7.794 9.302 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 11.101 -10.034 9.826 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 11.182 -10.027 8.130 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 12.601 -10.200 9.047 1.00 10.19 H new ATOM 651 N PRO A 39 16.782 -6.380 6.122 1.00 8.48 N ATOM 652 CA PRO A 39 18.014 -5.972 6.802 1.00 9.26 C ATOM 653 C PRO A 39 18.437 -4.552 6.426 1.00 9.99 C ATOM 654 O PRO A 39 19.148 -4.339 5.442 1.00 10.40 O ATOM 655 CB PRO A 39 19.037 -6.994 6.311 1.00 9.76 C ATOM 656 CG PRO A 39 18.570 -7.358 4.946 1.00 9.30 C ATOM 657 CD PRO A 39 17.070 -7.283 4.984 1.00 8.53 C ATOM 0 HA PRO A 39 17.903 -5.952 7.886 1.00 9.26 H new ATOM 0 HB2 PRO A 39 20.041 -6.571 6.288 1.00 9.76 H new ATOM 0 HB3 PRO A 39 19.073 -7.866 6.964 1.00 9.76 H new ATOM 0 HG2 PRO A 39 18.975 -6.674 4.200 1.00 9.30 H new ATOM 0 HG3 PRO A 39 18.903 -8.360 4.674 1.00 9.30 H new ATOM 0 HD2 PRO A 39 16.667 -6.889 4.051 1.00 8.53 H new ATOM 0 HD3 PRO A 39 16.625 -8.267 5.133 1.00 8.53 H new ATOM 665 N HIS A 40 17.997 -3.581 7.214 1.00 10.38 N ATOM 666 CA HIS A 40 18.291 -2.181 6.934 1.00 11.26 C ATOM 667 C HIS A 40 19.352 -1.635 7.886 1.00 12.05 C ATOM 668 O HIS A 40 19.414 -0.431 8.141 1.00 12.77 O ATOM 669 CB HIS A 40 17.011 -1.326 6.999 1.00 11.61 C ATOM 670 CG HIS A 40 16.291 -1.359 8.322 1.00 11.82 C ATOM 671 ND1 HIS A 40 15.109 -2.040 8.518 1.00 12.20 N ATOM 672 CD2 HIS A 40 16.579 -0.769 9.508 1.00 11.94 C ATOM 673 CE1 HIS A 40 14.703 -1.867 9.761 1.00 12.51 C ATOM 674 NE2 HIS A 40 15.577 -1.101 10.384 1.00 12.36 N ATOM 0 H HIS A 40 17.436 -3.736 8.052 1.00 10.38 H new ATOM 0 HA HIS A 40 18.689 -2.125 5.921 1.00 11.26 H new ATOM 0 HB2 HIS A 40 17.270 -0.293 6.769 1.00 11.61 H new ATOM 0 HB3 HIS A 40 16.326 -1.664 6.221 1.00 11.61 H new ATOM 0 HD2 HIS A 40 17.439 -0.152 9.723 1.00 11.94 H new ATOM 0 HE1 HIS A 40 13.806 -2.283 10.195 1.00 12.51 H new ATOM 0 HE2 HIS A 40 15.518 -0.804 11.358 1.00 12.36 H new ATOM 683 N LYS A 41 20.186 -2.521 8.409 1.00 12.07 N ATOM 684 CA LYS A 41 21.264 -2.113 9.293 1.00 12.96 C ATOM 685 C LYS A 41 22.607 -2.368 8.621 1.00 13.36 C ATOM 686 O LYS A 41 23.060 -3.533 8.607 1.00 13.65 O ATOM 687 CB LYS A 41 21.183 -2.850 10.634 1.00 13.23 C ATOM 688 CG LYS A 41 22.198 -2.355 11.656 1.00 13.79 C ATOM 689 CD LYS A 41 22.017 -3.022 13.012 1.00 14.17 C ATOM 690 CE LYS A 41 22.357 -4.503 12.970 1.00 14.54 C ATOM 691 NZ LYS A 41 22.196 -5.143 14.301 1.00 14.94 N ATOM 692 OXT LYS A 41 23.191 -1.406 8.084 1.00 13.53 O ATOM 0 H LYS A 41 20.136 -3.525 8.236 1.00 12.07 H new ATOM 0 HA LYS A 41 21.164 -1.046 9.493 1.00 12.96 H new ATOM 0 HB2 LYS A 41 20.180 -2.735 11.044 1.00 13.23 H new ATOM 0 HB3 LYS A 41 21.338 -3.916 10.465 1.00 13.23 H new ATOM 0 HG2 LYS A 41 23.206 -2.549 11.289 1.00 13.79 H new ATOM 0 HG3 LYS A 41 22.102 -1.275 11.768 1.00 13.79 H new ATOM 0 HD2 LYS A 41 22.650 -2.526 13.747 1.00 14.17 H new ATOM 0 HD3 LYS A 41 20.986 -2.896 13.343 1.00 14.17 H new ATOM 0 HE2 LYS A 41 21.714 -5.003 12.246 1.00 14.54 H new ATOM 0 HE3 LYS A 41 23.384 -4.631 12.627 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 22.437 -6.152 14.232 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 22.828 -4.682 14.987 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 21.210 -5.043 14.617 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.468 -2.445 0.758 1.00 0.60 ZN