USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 315 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 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.379 X(o=-0.38,f=-0.38) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0143) 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0352 (180deg=-0.285) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000563 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0959 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -135:sc= -0.165 (180deg=-1.67) USER MOD Single : A 32 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0532 USER MOD Single : A 39 LYS NZ :NH3+ -177:sc= 1.27 (180deg=1.17) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.568 10.423 -32.753 1.00 0.00 N ATOM 2 CA GLY A 1 1.520 10.692 -31.691 1.00 0.00 C ATOM 3 C GLY A 1 1.230 11.992 -30.968 1.00 0.00 C ATOM 4 O GLY A 1 2.142 12.767 -30.680 1.00 0.00 O ATOM 0 H1 GLY A 1 0.858 9.569 -33.271 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.377 10.276 -32.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.540 11.231 -33.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.503 9.870 -30.975 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.526 10.729 -32.110 1.00 0.00 H new ATOM 8 N SER A 2 -0.044 12.232 -30.674 1.00 0.00 N ATOM 9 CA SER A 2 -0.452 13.450 -29.984 1.00 0.00 C ATOM 10 C SER A 2 -0.345 13.280 -28.472 1.00 0.00 C ATOM 11 O SER A 2 -1.238 12.722 -27.834 1.00 0.00 O ATOM 12 CB SER A 2 -1.886 13.822 -30.367 1.00 0.00 C ATOM 13 OG SER A 2 -1.937 14.386 -31.666 1.00 0.00 O ATOM 0 H SER A 2 -0.811 11.599 -30.903 1.00 0.00 H new ATOM 0 HA SER A 2 0.218 14.253 -30.290 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.518 12.935 -30.327 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.287 14.532 -29.643 1.00 0.00 H new ATOM 0 HG SER A 2 -2.864 14.613 -31.888 1.00 0.00 H new ATOM 19 N SER A 3 0.754 13.766 -27.904 1.00 0.00 N ATOM 20 CA SER A 3 0.981 13.665 -26.467 1.00 0.00 C ATOM 21 C SER A 3 0.259 14.785 -25.723 1.00 0.00 C ATOM 22 O SER A 3 -0.216 15.743 -26.331 1.00 0.00 O ATOM 23 CB SER A 3 2.479 13.717 -26.161 1.00 0.00 C ATOM 24 OG SER A 3 3.172 12.678 -26.829 1.00 0.00 O ATOM 0 H SER A 3 1.501 14.234 -28.417 1.00 0.00 H new ATOM 0 HA SER A 3 0.581 12.710 -26.127 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.882 14.682 -26.466 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.637 13.631 -25.086 1.00 0.00 H new ATOM 0 HG SER A 3 4.127 12.734 -26.619 1.00 0.00 H new ATOM 30 N GLY A 4 0.181 14.655 -24.402 1.00 0.00 N ATOM 31 CA GLY A 4 -0.484 15.662 -23.596 1.00 0.00 C ATOM 32 C GLY A 4 -0.066 15.607 -22.140 1.00 0.00 C ATOM 33 O GLY A 4 -0.668 14.890 -21.341 1.00 0.00 O ATOM 0 H GLY A 4 0.566 13.871 -23.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.261 16.650 -23.998 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.563 15.525 -23.667 1.00 0.00 H new ATOM 37 N SER A 5 0.969 16.367 -21.794 1.00 0.00 N ATOM 38 CA SER A 5 1.470 16.398 -20.425 1.00 0.00 C ATOM 39 C SER A 5 0.955 17.629 -19.686 1.00 0.00 C ATOM 40 O SER A 5 1.704 18.296 -18.972 1.00 0.00 O ATOM 41 CB SER A 5 3.000 16.388 -20.420 1.00 0.00 C ATOM 42 OG SER A 5 3.506 15.268 -21.125 1.00 0.00 O ATOM 0 H SER A 5 1.476 16.969 -22.443 1.00 0.00 H new ATOM 0 HA SER A 5 1.106 15.509 -19.910 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.374 17.306 -20.873 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.363 16.369 -19.392 1.00 0.00 H new ATOM 0 HG SER A 5 4.486 15.286 -21.108 1.00 0.00 H new ATOM 48 N SER A 6 -0.328 17.924 -19.863 1.00 0.00 N ATOM 49 CA SER A 6 -0.944 19.077 -19.217 1.00 0.00 C ATOM 50 C SER A 6 -1.158 18.816 -17.729 1.00 0.00 C ATOM 51 O SER A 6 -1.334 17.674 -17.307 1.00 0.00 O ATOM 52 CB SER A 6 -2.280 19.410 -19.885 1.00 0.00 C ATOM 53 OG SER A 6 -2.127 19.554 -21.286 1.00 0.00 O ATOM 0 H SER A 6 -0.962 17.380 -20.449 1.00 0.00 H new ATOM 0 HA SER A 6 -0.270 19.926 -19.326 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.002 18.621 -19.674 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.682 20.331 -19.463 1.00 0.00 H new ATOM 0 HG SER A 6 -2.995 19.765 -21.690 1.00 0.00 H new ATOM 59 N GLY A 7 -1.140 19.885 -16.938 1.00 0.00 N ATOM 60 CA GLY A 7 -1.332 19.751 -15.506 1.00 0.00 C ATOM 61 C GLY A 7 -2.640 20.359 -15.038 1.00 0.00 C ATOM 62 O GLY A 7 -2.876 21.554 -15.213 1.00 0.00 O ATOM 0 H GLY A 7 -0.996 20.841 -17.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.308 18.695 -15.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.504 20.232 -14.985 1.00 0.00 H new ATOM 66 N THR A 8 -3.494 19.533 -14.441 1.00 0.00 N ATOM 67 CA THR A 8 -4.786 19.995 -13.948 1.00 0.00 C ATOM 68 C THR A 8 -4.814 20.025 -12.424 1.00 0.00 C ATOM 69 O THR A 8 -4.989 21.082 -11.818 1.00 0.00 O ATOM 70 CB THR A 8 -5.933 19.099 -14.454 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.848 18.951 -15.876 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.284 19.689 -14.080 1.00 0.00 C ATOM 0 H THR A 8 -3.314 18.541 -14.287 1.00 0.00 H new ATOM 0 HA THR A 8 -4.928 21.006 -14.331 1.00 0.00 H new ATOM 0 HB THR A 8 -5.838 18.121 -13.981 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.579 18.379 -16.190 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.079 19.040 -14.447 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.357 19.774 -12.996 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.386 20.677 -14.529 1.00 0.00 H new ATOM 80 N GLY A 9 -4.641 18.859 -11.810 1.00 0.00 N ATOM 81 CA GLY A 9 -4.650 18.775 -10.361 1.00 0.00 C ATOM 82 C GLY A 9 -3.558 17.870 -9.826 1.00 0.00 C ATOM 83 O GLY A 9 -3.107 16.955 -10.515 1.00 0.00 O ATOM 0 H GLY A 9 -4.495 17.971 -12.290 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.528 19.774 -9.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.620 18.405 -10.028 1.00 0.00 H new ATOM 87 N VAL A 10 -3.130 18.125 -8.594 1.00 0.00 N ATOM 88 CA VAL A 10 -2.084 17.327 -7.967 1.00 0.00 C ATOM 89 C VAL A 10 -2.639 16.006 -7.445 1.00 0.00 C ATOM 90 O VAL A 10 -3.670 15.975 -6.772 1.00 0.00 O ATOM 91 CB VAL A 10 -1.419 18.087 -6.804 1.00 0.00 C ATOM 92 CG1 VAL A 10 -0.354 17.226 -6.142 1.00 0.00 C ATOM 93 CG2 VAL A 10 -0.825 19.399 -7.296 1.00 0.00 C ATOM 0 H VAL A 10 -3.492 18.879 -8.010 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.336 17.126 -8.734 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.182 18.316 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.104 17.780 -5.323 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.811 16.316 -5.753 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.409 16.964 -6.875 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.359 19.923 -6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.075 19.195 -8.060 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.615 20.020 -7.719 1.00 0.00 H new ATOM 103 N LYS A 11 -1.948 14.916 -7.759 1.00 0.00 N ATOM 104 CA LYS A 11 -2.369 13.590 -7.320 1.00 0.00 C ATOM 105 C LYS A 11 -1.396 13.022 -6.292 1.00 0.00 C ATOM 106 O LYS A 11 -0.521 12.216 -6.610 1.00 0.00 O ATOM 107 CB LYS A 11 -2.472 12.643 -8.518 1.00 0.00 C ATOM 108 CG LYS A 11 -3.266 13.216 -9.680 1.00 0.00 C ATOM 109 CD LYS A 11 -3.875 12.118 -10.535 1.00 0.00 C ATOM 110 CE LYS A 11 -4.373 12.659 -11.866 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.250 13.090 -12.745 1.00 0.00 N ATOM 0 H LYS A 11 -1.094 14.924 -8.316 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.349 13.684 -6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.468 12.395 -8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.937 11.712 -8.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.057 13.862 -9.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.615 13.838 -10.295 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.133 11.340 -10.712 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.702 11.653 -9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.958 11.892 -12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.040 13.503 -11.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.585 13.161 -13.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.899 14.017 -12.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.480 12.393 -12.692 1.00 0.00 H new ATOM 125 N PRO A 12 -1.551 13.449 -5.030 1.00 0.00 N ATOM 126 CA PRO A 12 -0.696 12.994 -3.930 1.00 0.00 C ATOM 127 C PRO A 12 -0.943 11.533 -3.570 1.00 0.00 C ATOM 128 O PRO A 12 -0.210 10.948 -2.773 1.00 0.00 O ATOM 129 CB PRO A 12 -1.096 13.907 -2.769 1.00 0.00 C ATOM 130 CG PRO A 12 -2.491 14.328 -3.081 1.00 0.00 C ATOM 131 CD PRO A 12 -2.573 14.409 -4.580 1.00 0.00 C ATOM 0 HA PRO A 12 0.362 13.048 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.045 13.381 -1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.430 14.767 -2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.212 13.611 -2.689 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.719 15.291 -2.625 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.565 14.140 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.364 15.416 -4.940 1.00 0.00 H new ATOM 139 N TYR A 13 -1.980 10.951 -4.161 1.00 0.00 N ATOM 140 CA TYR A 13 -2.325 9.558 -3.901 1.00 0.00 C ATOM 141 C TYR A 13 -1.868 8.660 -5.046 1.00 0.00 C ATOM 142 O TYR A 13 -2.262 8.852 -6.196 1.00 0.00 O ATOM 143 CB TYR A 13 -3.835 9.415 -3.696 1.00 0.00 C ATOM 144 CG TYR A 13 -4.373 10.250 -2.557 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.769 10.227 -1.306 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.487 11.063 -2.731 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.259 10.987 -0.262 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.982 11.828 -1.693 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.365 11.787 -0.461 1.00 0.00 C ATOM 150 OH TYR A 13 -5.855 12.547 0.577 1.00 0.00 O ATOM 0 H TYR A 13 -2.597 11.422 -4.823 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.810 9.246 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.346 9.698 -4.616 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.070 8.367 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.901 9.604 -1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.974 11.097 -3.694 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.779 10.955 0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.848 12.455 -1.846 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.636 13.054 0.271 1.00 0.00 H new ATOM 160 N GLY A 14 -1.033 7.677 -4.722 1.00 0.00 N ATOM 161 CA GLY A 14 -0.536 6.763 -5.733 1.00 0.00 C ATOM 162 C GLY A 14 -0.517 5.324 -5.255 1.00 0.00 C ATOM 163 O GLY A 14 -0.534 5.062 -4.052 1.00 0.00 O ATOM 0 H GLY A 14 -0.692 7.498 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.159 6.838 -6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.472 7.060 -6.023 1.00 0.00 H new ATOM 167 N CYS A 15 -0.484 4.390 -6.199 1.00 0.00 N ATOM 168 CA CYS A 15 -0.465 2.970 -5.869 1.00 0.00 C ATOM 169 C CYS A 15 0.956 2.417 -5.924 1.00 0.00 C ATOM 170 O CYS A 15 1.762 2.831 -6.757 1.00 0.00 O ATOM 171 CB CYS A 15 -1.365 2.189 -6.830 1.00 0.00 C ATOM 172 SG CYS A 15 -1.425 0.398 -6.503 1.00 0.00 S ATOM 0 H CYS A 15 -0.470 4.591 -7.199 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.842 2.854 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.376 2.592 -6.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.015 2.350 -7.850 1.00 0.00 H new ATOM 177 N SER A 16 1.256 1.480 -5.030 1.00 0.00 N ATOM 178 CA SER A 16 2.580 0.873 -4.973 1.00 0.00 C ATOM 179 C SER A 16 2.679 -0.307 -5.936 1.00 0.00 C ATOM 180 O SER A 16 3.640 -0.423 -6.695 1.00 0.00 O ATOM 181 CB SER A 16 2.893 0.411 -3.549 1.00 0.00 C ATOM 182 OG SER A 16 2.013 -0.623 -3.143 1.00 0.00 O ATOM 0 H SER A 16 0.599 1.125 -4.335 1.00 0.00 H new ATOM 0 HA SER A 16 3.310 1.626 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.923 0.058 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.809 1.254 -2.863 1.00 0.00 H new ATOM 0 HG SER A 16 2.235 -0.902 -2.230 1.00 0.00 H new ATOM 188 N GLN A 17 1.677 -1.180 -5.896 1.00 0.00 N ATOM 189 CA GLN A 17 1.650 -2.351 -6.763 1.00 0.00 C ATOM 190 C GLN A 17 1.940 -1.964 -8.210 1.00 0.00 C ATOM 191 O GLN A 17 2.689 -2.648 -8.908 1.00 0.00 O ATOM 192 CB GLN A 17 0.292 -3.049 -6.672 1.00 0.00 C ATOM 193 CG GLN A 17 -0.020 -3.593 -5.287 1.00 0.00 C ATOM 194 CD GLN A 17 0.539 -4.985 -5.068 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.619 -5.317 -5.557 1.00 0.00 O ATOM 196 NE2 GLN A 17 -0.195 -5.809 -4.328 1.00 0.00 N ATOM 0 H GLN A 17 0.874 -1.098 -5.273 1.00 0.00 H new ATOM 0 HA GLN A 17 2.427 -3.038 -6.427 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.489 -2.346 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.265 -3.869 -7.390 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.390 -2.919 -4.535 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.100 -3.612 -5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.084 -5.492 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.131 -6.758 -4.146 1.00 0.00 H new ATOM 205 N CYS A 18 1.341 -0.864 -8.654 1.00 0.00 N ATOM 206 CA CYS A 18 1.534 -0.386 -10.018 1.00 0.00 C ATOM 207 C CYS A 18 1.753 1.124 -10.039 1.00 0.00 C ATOM 208 O CYS A 18 1.748 1.777 -8.996 1.00 0.00 O ATOM 209 CB CYS A 18 0.326 -0.749 -10.883 1.00 0.00 C ATOM 210 SG CYS A 18 -1.259 -0.107 -10.255 1.00 0.00 S ATOM 0 H CYS A 18 0.718 -0.287 -8.089 1.00 0.00 H new ATOM 0 HA CYS A 18 2.422 -0.870 -10.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.487 -0.367 -11.891 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.261 -1.834 -10.960 1.00 0.00 H new ATOM 215 N ALA A 19 1.944 1.672 -11.234 1.00 0.00 N ATOM 216 CA ALA A 19 2.163 3.105 -11.392 1.00 0.00 C ATOM 217 C ALA A 19 0.857 3.827 -11.707 1.00 0.00 C ATOM 218 O ALA A 19 0.567 4.131 -12.865 1.00 0.00 O ATOM 219 CB ALA A 19 3.190 3.365 -12.484 1.00 0.00 C ATOM 0 H ALA A 19 1.952 1.145 -12.108 1.00 0.00 H new ATOM 0 HA ALA A 19 2.546 3.496 -10.449 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.343 4.439 -12.591 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.133 2.888 -12.217 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.830 2.954 -13.427 1.00 0.00 H new ATOM 225 N LYS A 20 0.072 4.100 -10.671 1.00 0.00 N ATOM 226 CA LYS A 20 -1.203 4.788 -10.836 1.00 0.00 C ATOM 227 C LYS A 20 -1.348 5.916 -9.821 1.00 0.00 C ATOM 228 O LYS A 20 -0.816 5.841 -8.713 1.00 0.00 O ATOM 229 CB LYS A 20 -2.362 3.800 -10.686 1.00 0.00 C ATOM 230 CG LYS A 20 -2.436 2.775 -11.805 1.00 0.00 C ATOM 231 CD LYS A 20 -3.289 3.271 -12.960 1.00 0.00 C ATOM 232 CE LYS A 20 -4.773 3.135 -12.657 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.612 3.408 -13.856 1.00 0.00 N ATOM 0 H LYS A 20 0.297 3.855 -9.707 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.228 5.219 -11.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.264 3.279 -9.734 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.299 4.355 -10.650 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.431 2.553 -12.163 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.850 1.843 -11.419 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.053 4.315 -13.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.047 2.706 -13.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.978 2.129 -12.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.045 3.825 -11.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.617 3.305 -13.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.436 4.377 -14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.371 2.733 -14.610 1.00 0.00 H new ATOM 247 N THR A 21 -2.074 6.962 -10.204 1.00 0.00 N ATOM 248 CA THR A 21 -2.290 8.106 -9.327 1.00 0.00 C ATOM 249 C THR A 21 -3.759 8.513 -9.306 1.00 0.00 C ATOM 250 O THR A 21 -4.533 8.128 -10.183 1.00 0.00 O ATOM 251 CB THR A 21 -1.440 9.315 -9.761 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.597 9.545 -11.166 1.00 0.00 O ATOM 253 CG2 THR A 21 0.030 9.086 -9.441 1.00 0.00 C ATOM 0 H THR A 21 -2.523 7.040 -11.117 1.00 0.00 H new ATOM 0 HA THR A 21 -1.987 7.799 -8.326 1.00 0.00 H new ATOM 0 HB THR A 21 -1.784 10.190 -9.209 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.055 10.316 -11.434 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.610 9.953 -9.757 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.150 8.940 -8.368 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.384 8.201 -9.969 1.00 0.00 H new ATOM 261 N PHE A 22 -4.137 9.295 -8.300 1.00 0.00 N ATOM 262 CA PHE A 22 -5.514 9.755 -8.165 1.00 0.00 C ATOM 263 C PHE A 22 -5.576 11.064 -7.383 1.00 0.00 C ATOM 264 O PHE A 22 -4.643 11.413 -6.661 1.00 0.00 O ATOM 265 CB PHE A 22 -6.363 8.690 -7.467 1.00 0.00 C ATOM 266 CG PHE A 22 -6.328 7.353 -8.150 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.217 7.058 -9.171 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.407 6.390 -7.770 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.187 5.829 -9.802 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.372 5.159 -8.398 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.265 4.878 -9.414 1.00 0.00 C ATOM 0 H PHE A 22 -3.509 9.623 -7.566 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.912 9.930 -9.164 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.014 8.574 -6.441 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.395 9.036 -7.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.942 7.797 -9.477 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.709 6.604 -6.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.884 5.613 -10.598 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.647 4.418 -8.095 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.242 3.916 -9.904 1.00 0.00 H new ATOM 281 N SER A 23 -6.683 11.784 -7.535 1.00 0.00 N ATOM 282 CA SER A 23 -6.866 13.057 -6.848 1.00 0.00 C ATOM 283 C SER A 23 -7.492 12.847 -5.472 1.00 0.00 C ATOM 284 O SER A 23 -7.045 13.422 -4.479 1.00 0.00 O ATOM 285 CB SER A 23 -7.744 13.990 -7.683 1.00 0.00 C ATOM 286 OG SER A 23 -7.449 15.349 -7.410 1.00 0.00 O ATOM 0 H SER A 23 -7.466 11.508 -8.127 1.00 0.00 H new ATOM 0 HA SER A 23 -5.885 13.514 -6.716 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.590 13.787 -8.743 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.795 13.793 -7.470 1.00 0.00 H new ATOM 0 HG SER A 23 -8.023 15.925 -7.958 1.00 0.00 H new ATOM 292 N LEU A 24 -8.530 12.019 -5.422 1.00 0.00 N ATOM 293 CA LEU A 24 -9.219 11.731 -4.169 1.00 0.00 C ATOM 294 C LEU A 24 -8.704 10.435 -3.550 1.00 0.00 C ATOM 295 O LEU A 24 -8.515 9.435 -4.243 1.00 0.00 O ATOM 296 CB LEU A 24 -10.727 11.633 -4.405 1.00 0.00 C ATOM 297 CG LEU A 24 -11.339 12.714 -5.297 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.694 12.267 -5.824 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.466 14.025 -4.535 1.00 0.00 C ATOM 0 H LEU A 24 -8.913 11.535 -6.234 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.018 12.548 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.943 10.660 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.228 11.662 -3.438 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.677 12.875 -6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.114 13.049 -6.457 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.574 11.354 -6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.366 12.078 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.903 14.783 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.107 13.880 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.479 14.353 -4.208 1.00 0.00 H new ATOM 311 N LYS A 25 -8.482 10.460 -2.240 1.00 0.00 N ATOM 312 CA LYS A 25 -7.992 9.287 -1.525 1.00 0.00 C ATOM 313 C LYS A 25 -8.965 8.120 -1.663 1.00 0.00 C ATOM 314 O LYS A 25 -8.574 6.958 -1.559 1.00 0.00 O ATOM 315 CB LYS A 25 -7.782 9.618 -0.045 1.00 0.00 C ATOM 316 CG LYS A 25 -6.803 8.689 0.652 1.00 0.00 C ATOM 317 CD LYS A 25 -6.492 9.164 2.062 1.00 0.00 C ATOM 318 CE LYS A 25 -6.162 7.999 2.982 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.351 7.140 3.239 1.00 0.00 N ATOM 0 H LYS A 25 -8.634 11.280 -1.652 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.038 8.996 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.422 10.643 0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.742 9.572 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.219 7.682 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.880 8.631 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.652 9.858 2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.346 9.712 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.369 7.398 2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.779 8.381 3.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.406 6.917 4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.213 7.644 2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.266 6.258 2.695 1.00 0.00 H new ATOM 333 N SER A 26 -10.234 8.439 -1.899 1.00 0.00 N ATOM 334 CA SER A 26 -11.263 7.416 -2.049 1.00 0.00 C ATOM 335 C SER A 26 -11.014 6.574 -3.297 1.00 0.00 C ATOM 336 O SER A 26 -11.309 5.380 -3.320 1.00 0.00 O ATOM 337 CB SER A 26 -12.647 8.064 -2.124 1.00 0.00 C ATOM 338 OG SER A 26 -12.781 8.846 -3.298 1.00 0.00 O ATOM 0 H SER A 26 -10.574 9.396 -1.990 1.00 0.00 H new ATOM 0 HA SER A 26 -11.222 6.762 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.415 7.291 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.807 8.690 -1.246 1.00 0.00 H new ATOM 0 HG SER A 26 -13.674 9.248 -3.323 1.00 0.00 H new ATOM 344 N GLN A 27 -10.470 7.207 -4.331 1.00 0.00 N ATOM 345 CA GLN A 27 -10.182 6.516 -5.583 1.00 0.00 C ATOM 346 C GLN A 27 -9.092 5.468 -5.388 1.00 0.00 C ATOM 347 O GLN A 27 -9.207 4.340 -5.870 1.00 0.00 O ATOM 348 CB GLN A 27 -9.756 7.519 -6.657 1.00 0.00 C ATOM 349 CG GLN A 27 -10.894 8.394 -7.157 1.00 0.00 C ATOM 350 CD GLN A 27 -12.138 7.597 -7.495 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.197 6.923 -8.524 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.141 7.670 -6.628 1.00 0.00 N ATOM 0 H GLN A 27 -10.220 8.196 -4.327 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.092 6.011 -5.908 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.968 8.156 -6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.328 6.976 -7.500 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.138 9.136 -6.397 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.566 8.940 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.048 8.241 -5.788 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.004 7.155 -6.802 1.00 0.00 H new ATOM 361 N LEU A 28 -8.034 5.847 -4.679 1.00 0.00 N ATOM 362 CA LEU A 28 -6.922 4.939 -4.420 1.00 0.00 C ATOM 363 C LEU A 28 -7.385 3.724 -3.622 1.00 0.00 C ATOM 364 O LEU A 28 -7.143 2.582 -4.016 1.00 0.00 O ATOM 365 CB LEU A 28 -5.810 5.666 -3.663 1.00 0.00 C ATOM 366 CG LEU A 28 -4.650 4.797 -3.175 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.844 4.273 -4.354 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.758 5.582 -2.224 1.00 0.00 C ATOM 0 H LEU A 28 -7.923 6.776 -4.274 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.536 4.595 -5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.407 6.445 -4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.252 6.165 -2.800 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.062 3.945 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.023 3.657 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.488 3.674 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.443 5.112 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.938 4.948 -1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.354 6.453 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.342 5.908 -1.363 1.00 0.00 H new ATOM 380 N ILE A 29 -8.053 3.977 -2.502 1.00 0.00 N ATOM 381 CA ILE A 29 -8.552 2.904 -1.652 1.00 0.00 C ATOM 382 C ILE A 29 -9.271 1.841 -2.474 1.00 0.00 C ATOM 383 O ILE A 29 -9.003 0.647 -2.337 1.00 0.00 O ATOM 384 CB ILE A 29 -9.513 3.441 -0.574 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.802 4.467 0.310 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.058 2.296 0.267 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.748 5.366 1.074 1.00 0.00 C ATOM 0 H ILE A 29 -8.261 4.916 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.685 2.458 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.350 3.934 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.161 3.942 1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.152 5.082 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.735 2.691 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.597 1.598 -0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.232 1.777 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.174 6.068 1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.372 5.919 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.381 4.761 1.723 1.00 0.00 H new ATOM 399 N VAL A 30 -10.187 2.282 -3.332 1.00 0.00 N ATOM 400 CA VAL A 30 -10.943 1.368 -4.179 1.00 0.00 C ATOM 401 C VAL A 30 -10.039 0.697 -5.208 1.00 0.00 C ATOM 402 O VAL A 30 -9.977 -0.530 -5.289 1.00 0.00 O ATOM 403 CB VAL A 30 -12.084 2.098 -4.913 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.839 1.135 -5.817 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.025 2.754 -3.914 1.00 0.00 C ATOM 0 H VAL A 30 -10.423 3.266 -3.458 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.369 0.608 -3.524 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.651 2.880 -5.537 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.641 1.668 -6.327 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.155 0.716 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.263 0.330 -5.217 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.825 3.265 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.453 1.992 -3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.472 3.476 -3.313 1.00 0.00 H new ATOM 415 N HIS A 31 -9.339 1.510 -5.992 1.00 0.00 N ATOM 416 CA HIS A 31 -8.437 0.995 -7.016 1.00 0.00 C ATOM 417 C HIS A 31 -7.558 -0.119 -6.455 1.00 0.00 C ATOM 418 O HIS A 31 -7.386 -1.162 -7.085 1.00 0.00 O ATOM 419 CB HIS A 31 -7.562 2.121 -7.568 1.00 0.00 C ATOM 420 CG HIS A 31 -6.291 1.639 -8.196 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.124 1.518 -9.560 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.121 1.249 -7.639 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.907 1.072 -9.814 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.277 0.901 -8.666 1.00 0.00 N ATOM 0 H HIS A 31 -9.379 2.528 -5.938 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.042 0.585 -7.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.132 2.684 -8.307 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.319 2.811 -6.760 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.830 1.738 -10.262 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.893 1.217 -6.584 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.497 0.880 -10.794 1.00 0.00 H new ATOM 432 N GLN A 32 -7.005 0.111 -5.268 1.00 0.00 N ATOM 433 CA GLN A 32 -6.143 -0.873 -4.624 1.00 0.00 C ATOM 434 C GLN A 32 -6.793 -2.253 -4.632 1.00 0.00 C ATOM 435 O GLN A 32 -6.130 -3.260 -4.883 1.00 0.00 O ATOM 436 CB GLN A 32 -5.835 -0.449 -3.187 1.00 0.00 C ATOM 437 CG GLN A 32 -4.723 0.582 -3.083 1.00 0.00 C ATOM 438 CD GLN A 32 -3.343 -0.044 -3.091 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.203 -1.265 -3.165 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.313 0.791 -3.015 1.00 0.00 N ATOM 0 H GLN A 32 -7.139 0.969 -4.733 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.211 -0.927 -5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.740 -0.042 -2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.558 -1.330 -2.608 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.804 1.283 -3.914 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.851 1.158 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.475 1.796 -2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.360 0.427 -3.017 1.00 0.00 H new ATOM 449 N ARG A 33 -8.092 -2.292 -4.354 1.00 0.00 N ATOM 450 CA ARG A 33 -8.830 -3.549 -4.328 1.00 0.00 C ATOM 451 C ARG A 33 -8.494 -4.403 -5.547 1.00 0.00 C ATOM 452 O ARG A 33 -8.314 -5.616 -5.437 1.00 0.00 O ATOM 453 CB ARG A 33 -10.335 -3.280 -4.280 1.00 0.00 C ATOM 454 CG ARG A 33 -10.766 -2.436 -3.090 1.00 0.00 C ATOM 455 CD ARG A 33 -12.238 -2.638 -2.768 1.00 0.00 C ATOM 456 NE ARG A 33 -13.106 -2.052 -3.786 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.425 -1.958 -3.660 1.00 0.00 C ATOM 458 NH1 ARG A 33 -15.025 -2.408 -2.567 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.148 -1.412 -4.630 1.00 0.00 N ATOM 0 H ARG A 33 -8.655 -1.468 -4.144 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.536 -4.095 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.635 -2.777 -5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.865 -4.232 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.163 -2.697 -2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.580 -1.383 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.448 -3.704 -2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.462 -2.191 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.676 -1.696 -4.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.474 -2.828 -1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.038 -2.334 -2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.691 -1.064 -5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.161 -1.340 -4.533 1.00 0.00 H new ATOM 473 N SER A 34 -8.411 -3.761 -6.708 1.00 0.00 N ATOM 474 CA SER A 34 -8.101 -4.463 -7.948 1.00 0.00 C ATOM 475 C SER A 34 -7.022 -5.517 -7.721 1.00 0.00 C ATOM 476 O SER A 34 -7.122 -6.641 -8.214 1.00 0.00 O ATOM 477 CB SER A 34 -7.643 -3.470 -9.019 1.00 0.00 C ATOM 478 OG SER A 34 -7.574 -4.090 -10.292 1.00 0.00 O ATOM 0 H SER A 34 -8.554 -2.757 -6.816 1.00 0.00 H new ATOM 0 HA SER A 34 -9.007 -4.964 -8.290 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.334 -2.628 -9.058 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.665 -3.068 -8.753 1.00 0.00 H new ATOM 0 HG SER A 34 -7.281 -3.435 -10.959 1.00 0.00 H new ATOM 484 N HIS A 35 -5.989 -5.145 -6.971 1.00 0.00 N ATOM 485 CA HIS A 35 -4.890 -6.058 -6.677 1.00 0.00 C ATOM 486 C HIS A 35 -5.299 -7.077 -5.618 1.00 0.00 C ATOM 487 O HIS A 35 -5.025 -8.270 -5.749 1.00 0.00 O ATOM 488 CB HIS A 35 -3.663 -5.278 -6.204 1.00 0.00 C ATOM 489 CG HIS A 35 -3.306 -4.127 -7.094 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.353 -4.211 -8.087 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.782 -2.861 -7.137 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.257 -3.045 -8.701 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.114 -2.209 -8.144 1.00 0.00 N ATOM 0 H HIS A 35 -5.890 -4.218 -6.556 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.640 -6.593 -7.593 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.846 -4.905 -5.196 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.812 -5.957 -6.143 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.808 -5.043 -8.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.545 -2.442 -6.498 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.591 -2.815 -9.519 1.00 0.00 H new ATOM 501 N THR A 36 -5.956 -6.599 -4.566 1.00 0.00 N ATOM 502 CA THR A 36 -6.401 -7.467 -3.483 1.00 0.00 C ATOM 503 C THR A 36 -6.992 -8.763 -4.025 1.00 0.00 C ATOM 504 O THR A 36 -8.027 -8.755 -4.689 1.00 0.00 O ATOM 505 CB THR A 36 -7.451 -6.768 -2.598 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.943 -5.512 -2.134 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.822 -7.641 -1.408 1.00 0.00 C ATOM 0 H THR A 36 -6.192 -5.615 -4.441 1.00 0.00 H new ATOM 0 HA THR A 36 -5.522 -7.696 -2.880 1.00 0.00 H new ATOM 0 HB THR A 36 -8.345 -6.598 -3.198 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.617 -5.073 -1.574 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.564 -7.127 -0.797 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.235 -8.585 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.933 -7.837 -0.809 1.00 0.00 H new ATOM 515 N GLY A 37 -6.327 -9.878 -3.736 1.00 0.00 N ATOM 516 CA GLY A 37 -6.802 -11.167 -4.202 1.00 0.00 C ATOM 517 C GLY A 37 -6.067 -11.644 -5.439 1.00 0.00 C ATOM 518 O GLY A 37 -5.035 -12.308 -5.340 1.00 0.00 O ATOM 0 H GLY A 37 -5.468 -9.911 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.684 -11.903 -3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.868 -11.101 -4.420 1.00 0.00 H new ATOM 522 N VAL A 38 -6.600 -11.305 -6.609 1.00 0.00 N ATOM 523 CA VAL A 38 -5.988 -11.703 -7.871 1.00 0.00 C ATOM 524 C VAL A 38 -4.588 -11.116 -8.012 1.00 0.00 C ATOM 525 O VAL A 38 -4.332 -9.985 -7.600 1.00 0.00 O ATOM 526 CB VAL A 38 -6.842 -11.259 -9.074 1.00 0.00 C ATOM 527 CG1 VAL A 38 -6.198 -11.702 -10.379 1.00 0.00 C ATOM 528 CG2 VAL A 38 -8.256 -11.807 -8.954 1.00 0.00 C ATOM 0 H VAL A 38 -7.454 -10.756 -6.709 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.924 -12.791 -7.862 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.898 -10.170 -9.076 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.815 -11.379 -11.217 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.207 -11.256 -10.465 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.109 -12.788 -10.391 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.846 -11.484 -9.812 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -8.223 -12.896 -8.926 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -8.714 -11.434 -8.038 1.00 0.00 H new ATOM 538 N LYS A 39 -3.683 -11.893 -8.598 1.00 0.00 N ATOM 539 CA LYS A 39 -2.307 -11.452 -8.796 1.00 0.00 C ATOM 540 C LYS A 39 -2.193 -10.569 -10.035 1.00 0.00 C ATOM 541 O LYS A 39 -2.855 -10.791 -11.048 1.00 0.00 O ATOM 542 CB LYS A 39 -1.377 -12.659 -8.930 1.00 0.00 C ATOM 543 CG LYS A 39 0.030 -12.297 -9.373 1.00 0.00 C ATOM 544 CD LYS A 39 0.714 -13.463 -10.067 1.00 0.00 C ATOM 545 CE LYS A 39 1.991 -13.023 -10.767 1.00 0.00 C ATOM 546 NZ LYS A 39 1.708 -12.354 -12.067 1.00 0.00 N ATOM 0 H LYS A 39 -3.878 -12.832 -8.944 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.010 -10.868 -7.925 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.325 -13.175 -7.971 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.806 -13.359 -9.647 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.009 -11.443 -10.049 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.618 -11.992 -8.507 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.947 -14.237 -9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.033 -13.905 -10.794 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.543 -12.341 -10.120 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.630 -13.890 -10.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.605 -12.115 -12.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.159 -12.995 -12.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.163 -11.485 -11.899 1.00 0.00 H new ATOM 560 N PRO A 40 -1.331 -9.544 -9.954 1.00 0.00 N ATOM 561 CA PRO A 40 -1.108 -8.609 -11.061 1.00 0.00 C ATOM 562 C PRO A 40 -0.377 -9.259 -12.231 1.00 0.00 C ATOM 563 O PRO A 40 -0.156 -10.470 -12.241 1.00 0.00 O ATOM 564 CB PRO A 40 -0.242 -7.515 -10.431 1.00 0.00 C ATOM 565 CG PRO A 40 0.453 -8.187 -9.298 1.00 0.00 C ATOM 566 CD PRO A 40 -0.508 -9.220 -8.777 1.00 0.00 C ATOM 0 HA PRO A 40 -2.045 -8.242 -11.480 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.471 -7.112 -11.150 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.850 -6.680 -10.083 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.382 -8.650 -9.630 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.715 -7.470 -8.520 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.013 -10.099 -8.397 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.113 -8.830 -7.959 1.00 0.00 H new ATOM 574 N SER A 41 -0.005 -8.446 -13.215 1.00 0.00 N ATOM 575 CA SER A 41 0.698 -8.944 -14.392 1.00 0.00 C ATOM 576 C SER A 41 2.055 -8.262 -14.543 1.00 0.00 C ATOM 577 O SER A 41 2.213 -7.089 -14.208 1.00 0.00 O ATOM 578 CB SER A 41 -0.143 -8.715 -15.649 1.00 0.00 C ATOM 579 OG SER A 41 -0.163 -7.344 -16.007 1.00 0.00 O ATOM 0 H SER A 41 -0.178 -7.441 -13.221 1.00 0.00 H new ATOM 0 HA SER A 41 0.861 -10.014 -14.262 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.261 -9.303 -16.473 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.161 -9.064 -15.478 1.00 0.00 H new ATOM 0 HG SER A 41 -0.706 -7.225 -16.814 1.00 0.00 H new ATOM 585 N GLY A 42 3.032 -9.007 -15.050 1.00 0.00 N ATOM 586 CA GLY A 42 4.362 -8.459 -15.237 1.00 0.00 C ATOM 587 C GLY A 42 5.135 -8.357 -13.937 1.00 0.00 C ATOM 588 O GLY A 42 5.223 -7.293 -13.324 1.00 0.00 O ATOM 0 H GLY A 42 2.926 -9.981 -15.335 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.915 -9.086 -15.937 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.284 -7.470 -15.688 1.00 0.00 H new ATOM 592 N PRO A 43 5.711 -9.485 -13.497 1.00 0.00 N ATOM 593 CA PRO A 43 6.490 -9.544 -12.256 1.00 0.00 C ATOM 594 C PRO A 43 7.813 -8.795 -12.366 1.00 0.00 C ATOM 595 O PRO A 43 8.172 -8.016 -11.482 1.00 0.00 O ATOM 596 CB PRO A 43 6.738 -11.042 -12.064 1.00 0.00 C ATOM 597 CG PRO A 43 6.661 -11.618 -13.436 1.00 0.00 C ATOM 598 CD PRO A 43 5.648 -10.790 -14.176 1.00 0.00 C ATOM 0 HA PRO A 43 5.966 -9.074 -11.423 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.712 -11.227 -11.611 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.991 -11.486 -11.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.632 -11.580 -13.930 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.360 -12.665 -13.403 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.895 -10.705 -15.234 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.651 -11.227 -14.116 1.00 0.00 H new ATOM 606 N SER A 44 8.536 -9.035 -13.455 1.00 0.00 N ATOM 607 CA SER A 44 9.822 -8.385 -13.679 1.00 0.00 C ATOM 608 C SER A 44 9.960 -7.939 -15.131 1.00 0.00 C ATOM 609 O SER A 44 9.191 -8.358 -15.996 1.00 0.00 O ATOM 610 CB SER A 44 10.966 -9.333 -13.313 1.00 0.00 C ATOM 611 OG SER A 44 11.016 -9.556 -11.915 1.00 0.00 O ATOM 0 H SER A 44 8.253 -9.675 -14.197 1.00 0.00 H new ATOM 0 HA SER A 44 9.872 -7.503 -13.041 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.835 -10.283 -13.831 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.913 -8.913 -13.651 1.00 0.00 H new ATOM 0 HG SER A 44 11.754 -10.166 -11.707 1.00 0.00 H new ATOM 617 N SER A 45 10.946 -7.086 -15.390 1.00 0.00 N ATOM 618 CA SER A 45 11.184 -6.579 -16.737 1.00 0.00 C ATOM 619 C SER A 45 12.377 -7.280 -17.378 1.00 0.00 C ATOM 620 O SER A 45 12.275 -7.825 -18.476 1.00 0.00 O ATOM 621 CB SER A 45 11.424 -5.068 -16.701 1.00 0.00 C ATOM 622 OG SER A 45 11.248 -4.493 -17.984 1.00 0.00 O ATOM 0 H SER A 45 11.593 -6.731 -14.685 1.00 0.00 H new ATOM 0 HA SER A 45 10.298 -6.785 -17.338 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.736 -4.604 -15.994 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.434 -4.865 -16.344 1.00 0.00 H new ATOM 0 HG SER A 45 11.405 -3.527 -17.934 1.00 0.00 H new ATOM 628 N GLY A 46 13.511 -7.261 -16.683 1.00 0.00 N ATOM 629 CA GLY A 46 14.708 -7.897 -17.199 1.00 0.00 C ATOM 630 C GLY A 46 15.473 -7.004 -18.156 1.00 0.00 C ATOM 631 O GLY A 46 14.917 -6.608 -19.179 1.00 0.00 O ATOM 0 H GLY A 46 13.621 -6.816 -15.772 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.356 -8.173 -16.367 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.434 -8.820 -17.709 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.615 -0.253 -8.367 1.00 0.00 ZN