USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 307 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 27 ASN : amide:sc= -2 X(o=-2.6,f=-3.1) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.627 X(o=-2.6,f=-2.5) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0734 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 16:sc= 1.03 USER MOD Single : A 5 SER OG : rot 20:sc= 0.767 USER MOD Single : A 6 SER OG : rot 76:sc= 0.0238 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0.00577 (180deg=0.00147) USER MOD Single : A 24 GLN : amide:sc= -0.077 K(o=-0.077,f=-0.6) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0294 (180deg=-0.248) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 32 GLN : amide:sc= -0.197 K(o=-0.2,f=-1.8!) USER MOD Single : A 36 THR OG1 : rot 46:sc= 0.903 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0198 USER MOD Single : A 44 SER OG : rot 63:sc= 1.2 USER MOD Single : A 45 SER OG : rot 13:sc= 0.573 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.991 -6.078 15.935 1.00 0.00 N ATOM 2 CA GLY A 1 -0.244 -6.730 16.330 1.00 0.00 C ATOM 3 C GLY A 1 -0.955 -7.382 15.160 1.00 0.00 C ATOM 4 O GLY A 1 -0.356 -7.608 14.109 1.00 0.00 O ATOM 0 H1 GLY A 1 1.768 -6.409 16.542 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.204 -6.309 14.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.888 -5.048 16.036 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.027 -7.485 17.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.906 -5.998 16.792 1.00 0.00 H new ATOM 8 N SER A 2 -2.236 -7.685 15.343 1.00 0.00 N ATOM 9 CA SER A 2 -3.028 -8.320 14.296 1.00 0.00 C ATOM 10 C SER A 2 -3.366 -7.323 13.192 1.00 0.00 C ATOM 11 O SER A 2 -3.898 -6.245 13.455 1.00 0.00 O ATOM 12 CB SER A 2 -4.314 -8.903 14.884 1.00 0.00 C ATOM 13 OG SER A 2 -5.089 -9.541 13.883 1.00 0.00 O ATOM 0 H SER A 2 -2.748 -7.501 16.206 1.00 0.00 H new ATOM 0 HA SER A 2 -2.436 -9.127 13.864 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.067 -9.618 15.668 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.898 -8.109 15.349 1.00 0.00 H new ATOM 0 HG SER A 2 -5.905 -9.907 14.284 1.00 0.00 H new ATOM 19 N SER A 3 -3.054 -7.693 11.954 1.00 0.00 N ATOM 20 CA SER A 3 -3.321 -6.831 10.808 1.00 0.00 C ATOM 21 C SER A 3 -3.199 -7.610 9.502 1.00 0.00 C ATOM 22 O SER A 3 -2.101 -7.977 9.085 1.00 0.00 O ATOM 23 CB SER A 3 -2.355 -5.645 10.800 1.00 0.00 C ATOM 24 OG SER A 3 -1.028 -6.069 10.539 1.00 0.00 O ATOM 0 H SER A 3 -2.616 -8.584 11.719 1.00 0.00 H new ATOM 0 HA SER A 3 -4.342 -6.459 10.894 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.665 -4.925 10.043 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.394 -5.134 11.762 1.00 0.00 H new ATOM 0 HG SER A 3 -1.041 -6.976 10.167 1.00 0.00 H new ATOM 30 N GLY A 4 -4.336 -7.860 8.860 1.00 0.00 N ATOM 31 CA GLY A 4 -4.337 -8.594 7.609 1.00 0.00 C ATOM 32 C GLY A 4 -5.682 -8.550 6.911 1.00 0.00 C ATOM 33 O GLY A 4 -6.289 -7.487 6.785 1.00 0.00 O ATOM 0 H GLY A 4 -5.257 -7.567 9.185 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.575 -8.181 6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.064 -9.632 7.800 1.00 0.00 H new ATOM 37 N SER A 5 -6.148 -9.708 6.454 1.00 0.00 N ATOM 38 CA SER A 5 -7.427 -9.797 5.761 1.00 0.00 C ATOM 39 C SER A 5 -8.546 -9.197 6.606 1.00 0.00 C ATOM 40 O SER A 5 -8.817 -9.658 7.715 1.00 0.00 O ATOM 41 CB SER A 5 -7.750 -11.255 5.427 1.00 0.00 C ATOM 42 OG SER A 5 -8.008 -12.002 6.603 1.00 0.00 O ATOM 0 H SER A 5 -5.658 -10.598 6.551 1.00 0.00 H new ATOM 0 HA SER A 5 -7.350 -9.228 4.835 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.617 -11.297 4.768 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.916 -11.701 4.885 1.00 0.00 H new ATOM 0 HG SER A 5 -8.244 -11.392 7.333 1.00 0.00 H new ATOM 48 N SER A 6 -9.193 -8.165 6.073 1.00 0.00 N ATOM 49 CA SER A 6 -10.281 -7.498 6.779 1.00 0.00 C ATOM 50 C SER A 6 -11.287 -6.909 5.795 1.00 0.00 C ATOM 51 O SER A 6 -11.006 -5.920 5.120 1.00 0.00 O ATOM 52 CB SER A 6 -9.729 -6.394 7.683 1.00 0.00 C ATOM 53 OG SER A 6 -8.886 -6.931 8.688 1.00 0.00 O ATOM 0 H SER A 6 -8.983 -7.773 5.155 1.00 0.00 H new ATOM 0 HA SER A 6 -10.791 -8.240 7.393 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.172 -5.674 7.084 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.554 -5.853 8.147 1.00 0.00 H new ATOM 0 HG SER A 6 -8.021 -7.171 8.295 1.00 0.00 H new ATOM 59 N GLY A 7 -12.462 -7.527 5.719 1.00 0.00 N ATOM 60 CA GLY A 7 -13.493 -7.051 4.815 1.00 0.00 C ATOM 61 C GLY A 7 -13.802 -8.046 3.713 1.00 0.00 C ATOM 62 O GLY A 7 -13.991 -9.234 3.974 1.00 0.00 O ATOM 0 H GLY A 7 -12.718 -8.348 6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.402 -6.846 5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.175 -6.108 4.370 1.00 0.00 H new ATOM 66 N THR A 8 -13.855 -7.559 2.477 1.00 0.00 N ATOM 67 CA THR A 8 -14.146 -8.413 1.332 1.00 0.00 C ATOM 68 C THR A 8 -13.579 -7.820 0.047 1.00 0.00 C ATOM 69 O THR A 8 -13.671 -6.616 -0.186 1.00 0.00 O ATOM 70 CB THR A 8 -15.662 -8.626 1.161 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.914 -9.456 0.022 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.380 -7.296 0.995 1.00 0.00 C ATOM 0 H THR A 8 -13.700 -6.578 2.244 1.00 0.00 H new ATOM 0 HA THR A 8 -13.671 -9.375 1.526 1.00 0.00 H new ATOM 0 HB THR A 8 -16.042 -9.116 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.880 -9.588 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.449 -7.472 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.210 -6.678 1.877 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.996 -6.783 0.113 1.00 0.00 H new ATOM 80 N GLY A 9 -12.994 -8.675 -0.786 1.00 0.00 N ATOM 81 CA GLY A 9 -12.422 -8.217 -2.039 1.00 0.00 C ATOM 82 C GLY A 9 -10.948 -8.551 -2.160 1.00 0.00 C ATOM 83 O GLY A 9 -10.210 -8.494 -1.177 1.00 0.00 O ATOM 0 H GLY A 9 -12.906 -9.677 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.963 -8.670 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.555 -7.138 -2.123 1.00 0.00 H new ATOM 87 N GLU A 10 -10.520 -8.902 -3.368 1.00 0.00 N ATOM 88 CA GLU A 10 -9.124 -9.249 -3.612 1.00 0.00 C ATOM 89 C GLU A 10 -8.387 -8.095 -4.285 1.00 0.00 C ATOM 90 O GLU A 10 -8.999 -7.117 -4.713 1.00 0.00 O ATOM 91 CB GLU A 10 -9.033 -10.504 -4.482 1.00 0.00 C ATOM 92 CG GLU A 10 -9.089 -11.800 -3.690 1.00 0.00 C ATOM 93 CD GLU A 10 -10.466 -12.074 -3.117 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.436 -12.124 -3.903 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.575 -12.238 -1.884 1.00 0.00 O ATOM 0 H GLU A 10 -11.118 -8.954 -4.192 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.651 -9.447 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.849 -10.494 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.103 -10.475 -5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.796 -12.629 -4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.363 -11.757 -2.878 1.00 0.00 H new ATOM 102 N LYS A 11 -7.066 -8.217 -4.374 1.00 0.00 N ATOM 103 CA LYS A 11 -6.243 -7.187 -4.995 1.00 0.00 C ATOM 104 C LYS A 11 -5.523 -7.733 -6.224 1.00 0.00 C ATOM 105 O LYS A 11 -4.612 -8.555 -6.126 1.00 0.00 O ATOM 106 CB LYS A 11 -5.222 -6.647 -3.991 1.00 0.00 C ATOM 107 CG LYS A 11 -5.840 -6.193 -2.680 1.00 0.00 C ATOM 108 CD LYS A 11 -4.837 -6.253 -1.540 1.00 0.00 C ATOM 109 CE LYS A 11 -5.374 -5.578 -0.288 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.283 -4.991 0.538 1.00 0.00 N ATOM 0 H LYS A 11 -6.543 -9.020 -4.023 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.898 -6.375 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.482 -7.421 -3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.690 -5.809 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.211 -5.174 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.698 -6.822 -2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.598 -7.293 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.909 -5.770 -1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.077 -4.794 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.929 -6.304 0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.691 -4.540 1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.626 -5.742 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.769 -4.280 -0.020 1.00 0.00 H new ATOM 124 N PRO A 12 -5.938 -7.265 -7.411 1.00 0.00 N ATOM 125 CA PRO A 12 -5.345 -7.692 -8.682 1.00 0.00 C ATOM 126 C PRO A 12 -3.924 -7.168 -8.862 1.00 0.00 C ATOM 127 O PRO A 12 -3.077 -7.836 -9.457 1.00 0.00 O ATOM 128 CB PRO A 12 -6.277 -7.081 -9.731 1.00 0.00 C ATOM 129 CG PRO A 12 -6.893 -5.906 -9.053 1.00 0.00 C ATOM 130 CD PRO A 12 -7.019 -6.284 -7.603 1.00 0.00 C ATOM 0 HA PRO A 12 -5.259 -8.777 -8.749 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.726 -6.780 -10.622 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.035 -7.796 -10.051 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.273 -5.017 -9.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.868 -5.675 -9.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.898 -5.419 -6.950 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.996 -6.715 -7.383 1.00 0.00 H new ATOM 138 N TYR A 13 -3.670 -5.971 -8.346 1.00 0.00 N ATOM 139 CA TYR A 13 -2.351 -5.357 -8.453 1.00 0.00 C ATOM 140 C TYR A 13 -1.412 -5.895 -7.378 1.00 0.00 C ATOM 141 O TYR A 13 -1.715 -5.836 -6.186 1.00 0.00 O ATOM 142 CB TYR A 13 -2.463 -3.836 -8.335 1.00 0.00 C ATOM 143 CG TYR A 13 -3.581 -3.245 -9.163 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.858 -3.097 -8.636 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.360 -2.832 -10.471 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.883 -2.558 -9.390 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.378 -2.291 -11.231 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.638 -2.156 -10.686 1.00 0.00 C ATOM 149 OH TYR A 13 -6.656 -1.617 -11.439 1.00 0.00 O ATOM 0 H TYR A 13 -4.359 -5.406 -7.850 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 -5.609 -9.430 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.618 -3.572 -7.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.519 -3.386 -8.641 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.053 -3.408 -7.620 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.375 -2.936 -10.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.871 -2.452 -8.966 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.189 -1.975 -12.246 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.317 -1.385 -12.329 1.00 0.00 H new ATOM 159 N ARG A 14 -0.268 -6.418 -7.809 1.00 0.00 N ATOM 160 CA ARG A 14 0.717 -6.967 -6.884 1.00 0.00 C ATOM 161 C ARG A 14 2.105 -6.405 -7.173 1.00 0.00 C ATOM 162 O ARG A 14 2.643 -6.581 -8.267 1.00 0.00 O ATOM 163 CB ARG A 14 0.742 -8.494 -6.981 1.00 0.00 C ATOM 164 CG ARG A 14 1.127 -9.179 -5.680 1.00 0.00 C ATOM 165 CD ARG A 14 1.075 -10.694 -5.812 1.00 0.00 C ATOM 166 NE ARG A 14 2.133 -11.205 -6.679 1.00 0.00 N ATOM 167 CZ ARG A 14 2.026 -11.280 -8.001 1.00 0.00 C ATOM 168 NH1 ARG A 14 0.916 -10.880 -8.604 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.033 -11.757 -8.723 1.00 0.00 N ATOM 0 H ARG A 14 -0.001 -6.473 -8.792 1.00 0.00 H new ATOM 0 HA ARG A 14 0.431 -6.679 -5.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.242 -8.846 -7.290 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.446 -8.789 -7.760 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.132 -8.872 -5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.453 -8.858 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.165 -11.147 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.105 -10.990 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 14 3.001 -11.521 -6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.140 -10.513 -8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.837 -10.939 -9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.889 -12.066 -8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.950 -11.814 -9.738 1.00 0.00 H new ATOM 183 N CYS A 15 2.681 -5.728 -6.185 1.00 0.00 N ATOM 184 CA CYS A 15 4.007 -5.139 -6.332 1.00 0.00 C ATOM 185 C CYS A 15 4.984 -6.142 -6.939 1.00 0.00 C ATOM 186 O CYS A 15 4.833 -7.351 -6.770 1.00 0.00 O ATOM 187 CB CYS A 15 4.528 -4.660 -4.976 1.00 0.00 C ATOM 188 SG CYS A 15 6.310 -4.284 -4.955 1.00 0.00 S ATOM 0 H CYS A 15 2.250 -5.574 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 15 3.925 -4.285 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.976 -3.768 -4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.320 -5.425 -4.228 1.00 0.00 H new ATOM 193 N GLY A 16 5.985 -5.630 -7.648 1.00 0.00 N ATOM 194 CA GLY A 16 6.972 -6.494 -8.269 1.00 0.00 C ATOM 195 C GLY A 16 8.241 -6.609 -7.448 1.00 0.00 C ATOM 196 O GLY A 16 8.914 -7.639 -7.476 1.00 0.00 O ATOM 0 H GLY A 16 6.130 -4.632 -7.804 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.544 -7.486 -8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.217 -6.108 -9.259 1.00 0.00 H new ATOM 200 N GLU A 17 8.568 -5.549 -6.715 1.00 0.00 N ATOM 201 CA GLU A 17 9.766 -5.536 -5.884 1.00 0.00 C ATOM 202 C GLU A 17 9.683 -6.599 -4.792 1.00 0.00 C ATOM 203 O GLU A 17 10.437 -7.572 -4.797 1.00 0.00 O ATOM 204 CB GLU A 17 9.963 -4.156 -5.254 1.00 0.00 C ATOM 205 CG GLU A 17 11.419 -3.802 -5.004 1.00 0.00 C ATOM 206 CD GLU A 17 12.202 -3.614 -6.289 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.887 -2.668 -7.042 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.129 -4.411 -6.542 1.00 0.00 O ATOM 0 H GLU A 17 8.021 -4.689 -6.680 1.00 0.00 H new ATOM 0 HA GLU A 17 10.621 -5.761 -6.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.522 -3.402 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.421 -4.117 -4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.471 -2.887 -4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.884 -4.590 -4.411 1.00 0.00 H new ATOM 215 N CYS A 18 8.761 -6.404 -3.855 1.00 0.00 N ATOM 216 CA CYS A 18 8.577 -7.343 -2.755 1.00 0.00 C ATOM 217 C CYS A 18 7.501 -8.371 -3.091 1.00 0.00 C ATOM 218 O CYS A 18 7.671 -9.565 -2.846 1.00 0.00 O ATOM 219 CB CYS A 18 8.200 -6.594 -1.475 1.00 0.00 C ATOM 220 SG CYS A 18 6.640 -5.660 -1.592 1.00 0.00 S ATOM 0 H CYS A 18 8.129 -5.603 -3.836 1.00 0.00 H new ATOM 0 HA CYS A 18 9.519 -7.868 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.122 -7.310 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.005 -5.905 -1.219 1.00 0.00 H new ATOM 225 N GLY A 19 6.394 -7.899 -3.654 1.00 0.00 N ATOM 226 CA GLY A 19 5.307 -8.790 -4.015 1.00 0.00 C ATOM 227 C GLY A 19 4.015 -8.448 -3.300 1.00 0.00 C ATOM 228 O GLY A 19 3.093 -9.263 -3.243 1.00 0.00 O ATOM 0 H GLY A 19 6.230 -6.915 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.146 -8.744 -5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.589 -9.816 -3.779 1.00 0.00 H new ATOM 232 N LYS A 20 3.947 -7.241 -2.750 1.00 0.00 N ATOM 233 CA LYS A 20 2.759 -6.792 -2.033 1.00 0.00 C ATOM 234 C LYS A 20 1.546 -6.758 -2.958 1.00 0.00 C ATOM 235 O LYS A 20 1.624 -7.170 -4.115 1.00 0.00 O ATOM 236 CB LYS A 20 2.994 -5.404 -1.433 1.00 0.00 C ATOM 237 CG LYS A 20 3.509 -5.439 -0.004 1.00 0.00 C ATOM 238 CD LYS A 20 3.059 -4.218 0.781 1.00 0.00 C ATOM 239 CE LYS A 20 1.713 -4.451 1.449 1.00 0.00 C ATOM 240 NZ LYS A 20 1.257 -3.255 2.210 1.00 0.00 N ATOM 0 H LYS A 20 4.701 -6.555 -2.787 1.00 0.00 H new ATOM 0 HA LYS A 20 2.562 -7.500 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.708 -4.865 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.060 -4.843 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.152 -6.342 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.598 -5.488 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.805 -3.975 1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.991 -3.359 0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.971 -4.704 0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.785 -5.305 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.428 -3.505 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.023 -2.926 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.001 -2.497 1.545 1.00 0.00 H new ATOM 254 N ALA A 21 0.426 -6.264 -2.440 1.00 0.00 N ATOM 255 CA ALA A 21 -0.802 -6.173 -3.220 1.00 0.00 C ATOM 256 C ALA A 21 -1.661 -5.002 -2.757 1.00 0.00 C ATOM 257 O ALA A 21 -1.513 -4.515 -1.636 1.00 0.00 O ATOM 258 CB ALA A 21 -1.585 -7.474 -3.125 1.00 0.00 C ATOM 0 H ALA A 21 0.344 -5.921 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.530 -6.000 -4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.500 -7.392 -3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.978 -8.293 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.839 -7.671 -2.083 1.00 0.00 H new ATOM 264 N PHE A 22 -2.558 -4.552 -3.628 1.00 0.00 N ATOM 265 CA PHE A 22 -3.440 -3.435 -3.309 1.00 0.00 C ATOM 266 C PHE A 22 -4.668 -3.436 -4.215 1.00 0.00 C ATOM 267 O PHE A 22 -4.572 -3.725 -5.408 1.00 0.00 O ATOM 268 CB PHE A 22 -2.690 -2.109 -3.449 1.00 0.00 C ATOM 269 CG PHE A 22 -1.435 -2.040 -2.626 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.256 -2.600 -3.090 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.436 -1.417 -1.389 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.901 -2.538 -2.336 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.282 -1.352 -0.630 1.00 0.00 C ATOM 274 CZ PHE A 22 0.887 -1.914 -1.104 1.00 0.00 C ATOM 0 H PHE A 22 -2.693 -4.943 -4.560 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.771 -3.549 -2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.436 -1.953 -4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.352 -1.294 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.241 -3.091 -4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.348 -0.977 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.814 -2.977 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 -0.862 0.332 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.789 -1.866 -0.512 1.00 0.00 H new ATOM 284 N ALA A 23 -5.821 -3.110 -3.640 1.00 0.00 N ATOM 285 CA ALA A 23 -7.067 -3.072 -4.395 1.00 0.00 C ATOM 286 C ALA A 23 -7.029 -1.984 -5.463 1.00 0.00 C ATOM 287 O ALA A 23 -7.535 -2.171 -6.569 1.00 0.00 O ATOM 288 CB ALA A 23 -8.245 -2.852 -3.457 1.00 0.00 C ATOM 0 H ALA A 23 -5.918 -2.868 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.189 -4.032 -4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.169 -2.826 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.291 -3.666 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.119 -1.906 -2.930 1.00 0.00 H new ATOM 294 N GLN A 24 -6.426 -0.849 -5.123 1.00 0.00 N ATOM 295 CA GLN A 24 -6.324 0.269 -6.054 1.00 0.00 C ATOM 296 C GLN A 24 -4.865 0.620 -6.324 1.00 0.00 C ATOM 297 O GLN A 24 -4.017 0.522 -5.437 1.00 0.00 O ATOM 298 CB GLN A 24 -7.061 1.490 -5.501 1.00 0.00 C ATOM 299 CG GLN A 24 -8.570 1.416 -5.668 1.00 0.00 C ATOM 300 CD GLN A 24 -9.257 0.758 -4.487 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.921 1.022 -3.332 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.225 -0.105 -4.771 1.00 0.00 N ATOM 0 H GLN A 24 -6.001 -0.680 -4.211 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.787 -0.030 -6.994 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.826 1.597 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.692 2.385 -6.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.967 2.423 -5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.804 0.860 -6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.471 -0.294 -5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.723 -0.579 -4.017 1.00 0.00 H new ATOM 311 N LYS A 25 -4.578 1.030 -7.555 1.00 0.00 N ATOM 312 CA LYS A 25 -3.222 1.398 -7.944 1.00 0.00 C ATOM 313 C LYS A 25 -2.681 2.507 -7.047 1.00 0.00 C ATOM 314 O LYS A 25 -1.609 2.373 -6.456 1.00 0.00 O ATOM 315 CB LYS A 25 -3.193 1.850 -9.406 1.00 0.00 C ATOM 316 CG LYS A 25 -2.932 0.720 -10.386 1.00 0.00 C ATOM 317 CD LYS A 25 -1.527 0.162 -10.234 1.00 0.00 C ATOM 318 CE LYS A 25 -0.474 1.244 -10.414 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.678 2.011 -11.674 1.00 0.00 N ATOM 0 H LYS A 25 -5.268 1.116 -8.301 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.587 0.520 -7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.145 2.320 -9.651 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.422 2.611 -9.527 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.660 -0.076 -10.227 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.073 1.081 -11.405 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.419 -0.291 -9.249 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.367 -0.628 -10.968 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.505 1.926 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.517 0.789 -10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.181 2.556 -11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.877 1.352 -12.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.481 2.662 -11.558 1.00 0.00 H new ATOM 333 N ALA A 26 -3.429 3.600 -6.949 1.00 0.00 N ATOM 334 CA ALA A 26 -3.026 4.730 -6.121 1.00 0.00 C ATOM 335 C ALA A 26 -2.423 4.257 -4.802 1.00 0.00 C ATOM 336 O ALA A 26 -1.510 4.884 -4.266 1.00 0.00 O ATOM 337 CB ALA A 26 -4.213 5.646 -5.862 1.00 0.00 C ATOM 0 H ALA A 26 -4.318 3.727 -7.433 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.261 5.289 -6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.897 6.485 -5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.598 6.020 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.996 5.090 -5.347 1.00 0.00 H new ATOM 343 N ASN A 27 -2.940 3.148 -4.285 1.00 0.00 N ATOM 344 CA ASN A 27 -2.453 2.592 -3.027 1.00 0.00 C ATOM 345 C ASN A 27 -1.124 1.871 -3.230 1.00 0.00 C ATOM 346 O ASN A 27 -0.253 1.895 -2.359 1.00 0.00 O ATOM 347 CB ASN A 27 -3.485 1.627 -2.439 1.00 0.00 C ATOM 348 CG ASN A 27 -3.157 1.230 -1.013 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.128 1.627 -0.467 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.034 0.441 -0.402 1.00 0.00 N ATOM 0 H ASN A 27 -3.696 2.616 -4.717 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.297 3.415 -2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.470 2.092 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.537 0.732 -3.060 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.867 0.140 0.558 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.874 0.136 -0.893 1.00 0.00 H new ATOM 357 N LEU A 28 -0.974 1.231 -4.385 1.00 0.00 N ATOM 358 CA LEU A 28 0.250 0.504 -4.703 1.00 0.00 C ATOM 359 C LEU A 28 1.360 1.463 -5.121 1.00 0.00 C ATOM 360 O LEU A 28 2.452 1.453 -4.551 1.00 0.00 O ATOM 361 CB LEU A 28 -0.011 -0.509 -5.819 1.00 0.00 C ATOM 362 CG LEU A 28 1.212 -0.954 -6.621 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.129 -1.813 -5.764 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.784 -1.711 -7.870 1.00 0.00 C ATOM 0 H LEU A 28 -1.684 1.201 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 28 0.572 -0.026 -3.807 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.473 -1.393 -5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.737 -0.080 -6.510 1.00 0.00 H new ATOM 0 HG LEU A 28 1.763 -0.066 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.994 -2.120 -6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.463 -1.239 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.588 -2.697 -5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.667 -2.020 -8.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.210 -2.592 -7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.168 -1.064 -8.494 1.00 0.00 H new ATOM 376 N THR A 29 1.074 2.293 -6.119 1.00 0.00 N ATOM 377 CA THR A 29 2.047 3.259 -6.613 1.00 0.00 C ATOM 378 C THR A 29 2.752 3.967 -5.462 1.00 0.00 C ATOM 379 O THR A 29 3.963 4.184 -5.504 1.00 0.00 O ATOM 380 CB THR A 29 1.382 4.313 -7.518 1.00 0.00 C ATOM 381 OG1 THR A 29 0.899 3.696 -8.717 1.00 0.00 O ATOM 382 CG2 THR A 29 2.364 5.420 -7.872 1.00 0.00 C ATOM 0 H THR A 29 0.176 2.315 -6.601 1.00 0.00 H new ATOM 0 HA THR A 29 2.779 2.700 -7.196 1.00 0.00 H new ATOM 0 HB THR A 29 0.546 4.751 -6.973 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.476 4.373 -9.286 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.872 6.152 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.707 5.908 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.218 4.994 -8.399 1.00 0.00 H new ATOM 390 N GLN A 30 1.987 4.322 -4.434 1.00 0.00 N ATOM 391 CA GLN A 30 2.541 5.005 -3.271 1.00 0.00 C ATOM 392 C GLN A 30 3.424 4.065 -2.457 1.00 0.00 C ATOM 393 O GLN A 30 4.378 4.499 -1.810 1.00 0.00 O ATOM 394 CB GLN A 30 1.416 5.555 -2.393 1.00 0.00 C ATOM 395 CG GLN A 30 0.688 4.484 -1.595 1.00 0.00 C ATOM 396 CD GLN A 30 0.104 5.016 -0.302 1.00 0.00 C ATOM 397 OE1 GLN A 30 0.766 5.743 0.440 1.00 0.00 O ATOM 398 NE2 GLN A 30 -1.144 4.657 -0.023 1.00 0.00 N ATOM 0 H GLN A 30 0.983 4.148 -4.383 1.00 0.00 H new ATOM 0 HA GLN A 30 3.154 5.834 -3.625 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.831 6.291 -1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.697 6.078 -3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.112 4.063 -2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.379 3.671 -1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.657 4.053 -0.666 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.590 4.985 0.834 1.00 0.00 H new ATOM 407 N HIS A 31 3.101 2.777 -2.494 1.00 0.00 N ATOM 408 CA HIS A 31 3.865 1.775 -1.759 1.00 0.00 C ATOM 409 C HIS A 31 5.252 1.596 -2.369 1.00 0.00 C ATOM 410 O HIS A 31 6.246 1.487 -1.651 1.00 0.00 O ATOM 411 CB HIS A 31 3.122 0.439 -1.753 1.00 0.00 C ATOM 412 CG HIS A 31 4.030 -0.751 -1.713 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.425 -1.358 -0.539 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.620 -1.449 -2.712 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.220 -2.376 -0.818 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.354 -2.453 -2.129 1.00 0.00 N ATOM 0 H HIS A 31 2.315 2.402 -3.025 1.00 0.00 H new ATOM 0 HA HIS A 31 3.980 2.122 -0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.456 0.407 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.495 0.377 -2.642 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.147 -1.067 0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.530 -1.253 -3.770 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.682 -3.033 -0.096 1.00 0.00 H new ATOM 424 N GLN A 32 5.311 1.566 -3.696 1.00 0.00 N ATOM 425 CA GLN A 32 6.576 1.398 -4.401 1.00 0.00 C ATOM 426 C GLN A 32 7.584 2.459 -3.971 1.00 0.00 C ATOM 427 O GLN A 32 8.790 2.292 -4.150 1.00 0.00 O ATOM 428 CB GLN A 32 6.355 1.471 -5.913 1.00 0.00 C ATOM 429 CG GLN A 32 5.211 0.599 -6.404 1.00 0.00 C ATOM 430 CD GLN A 32 5.322 0.266 -7.879 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.301 0.621 -8.535 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.315 -0.419 -8.408 1.00 0.00 N ATOM 0 H GLN A 32 4.498 1.656 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 32 6.977 0.417 -4.146 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.158 2.506 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.272 1.172 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.191 -0.326 -5.827 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.266 1.110 -6.221 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.523 -0.693 -7.826 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.333 -0.672 -9.396 1.00 0.00 H new ATOM 441 N ARG A 33 7.080 3.550 -3.403 1.00 0.00 N ATOM 442 CA ARG A 33 7.936 4.639 -2.949 1.00 0.00 C ATOM 443 C ARG A 33 8.868 4.170 -1.835 1.00 0.00 C ATOM 444 O ARG A 33 9.879 4.811 -1.546 1.00 0.00 O ATOM 445 CB ARG A 33 7.087 5.813 -2.457 1.00 0.00 C ATOM 446 CG ARG A 33 5.984 6.213 -3.423 1.00 0.00 C ATOM 447 CD ARG A 33 6.552 6.781 -4.714 1.00 0.00 C ATOM 448 NE ARG A 33 7.040 8.147 -4.542 1.00 0.00 N ATOM 449 CZ ARG A 33 7.193 9.004 -5.545 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.897 8.639 -6.785 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.642 10.230 -5.309 1.00 0.00 N ATOM 0 H ARG A 33 6.084 3.703 -3.246 1.00 0.00 H new ATOM 0 HA ARG A 33 8.542 4.967 -3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.641 5.551 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.735 6.672 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.364 5.345 -3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.337 6.953 -2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.367 6.146 -5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.783 6.765 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 33 7.276 8.460 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.551 7.698 -6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.016 9.300 -7.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.870 10.515 -4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.759 10.887 -6.080 1.00 0.00 H new ATOM 465 N ILE A 34 8.520 3.048 -1.213 1.00 0.00 N ATOM 466 CA ILE A 34 9.325 2.494 -0.132 1.00 0.00 C ATOM 467 C ILE A 34 10.615 1.879 -0.666 1.00 0.00 C ATOM 468 O ILE A 34 11.659 1.938 -0.017 1.00 0.00 O ATOM 469 CB ILE A 34 8.548 1.423 0.657 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.528 0.103 -0.117 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.131 1.899 0.940 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.873 -1.031 0.641 1.00 0.00 C ATOM 0 H ILE A 34 7.686 2.506 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 34 9.568 3.321 0.535 1.00 0.00 H new ATOM 0 HB ILE A 34 9.052 1.256 1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.001 0.252 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.551 -0.179 -0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.594 1.132 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.166 2.817 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.616 2.090 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.894 -1.935 0.033 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.413 -1.207 1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.839 -0.769 0.866 1.00 0.00 H new ATOM 484 N HIS A 35 10.535 1.290 -1.855 1.00 0.00 N ATOM 485 CA HIS A 35 11.696 0.666 -2.479 1.00 0.00 C ATOM 486 C HIS A 35 12.588 1.715 -3.137 1.00 0.00 C ATOM 487 O HIS A 35 13.797 1.753 -2.902 1.00 0.00 O ATOM 488 CB HIS A 35 11.252 -0.365 -3.517 1.00 0.00 C ATOM 489 CG HIS A 35 10.296 -1.384 -2.977 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.612 -2.240 -1.943 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.024 -1.680 -3.333 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.577 -3.020 -1.687 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.600 -2.700 -2.517 1.00 0.00 N ATOM 0 H HIS A 35 9.678 1.232 -2.405 1.00 0.00 H new ATOM 0 HA HIS A 35 12.269 0.163 -1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.784 0.153 -4.354 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.131 -0.876 -3.909 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.506 -2.267 -1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.450 -1.203 -4.113 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.536 -3.788 -0.929 1.00 0.00 H new ATOM 501 N THR A 36 11.985 2.564 -3.962 1.00 0.00 N ATOM 502 CA THR A 36 12.725 3.612 -4.655 1.00 0.00 C ATOM 503 C THR A 36 13.803 4.209 -3.759 1.00 0.00 C ATOM 504 O THR A 36 13.503 4.904 -2.789 1.00 0.00 O ATOM 505 CB THR A 36 11.789 4.738 -5.133 1.00 0.00 C ATOM 506 OG1 THR A 36 11.263 5.449 -4.007 1.00 0.00 O ATOM 507 CG2 THR A 36 10.645 4.176 -5.963 1.00 0.00 C ATOM 0 H THR A 36 10.986 2.547 -4.167 1.00 0.00 H new ATOM 0 HA THR A 36 13.194 3.147 -5.522 1.00 0.00 H new ATOM 0 HB THR A 36 12.367 5.420 -5.756 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.988 5.649 -3.379 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.998 4.990 -6.289 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.047 3.661 -6.835 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.069 3.474 -5.360 1.00 0.00 H new ATOM 515 N GLY A 37 15.061 3.933 -4.089 1.00 0.00 N ATOM 516 CA GLY A 37 16.166 4.452 -3.304 1.00 0.00 C ATOM 517 C GLY A 37 16.827 3.382 -2.457 1.00 0.00 C ATOM 518 O GLY A 37 17.921 2.919 -2.775 1.00 0.00 O ATOM 0 H GLY A 37 15.335 3.359 -4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.907 4.892 -3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.805 5.252 -2.657 1.00 0.00 H new ATOM 522 N GLU A 38 16.162 2.992 -1.374 1.00 0.00 N ATOM 523 CA GLU A 38 16.694 1.972 -0.478 1.00 0.00 C ATOM 524 C GLU A 38 15.566 1.228 0.231 1.00 0.00 C ATOM 525 O GLU A 38 14.752 1.831 0.931 1.00 0.00 O ATOM 526 CB GLU A 38 17.629 2.606 0.555 1.00 0.00 C ATOM 527 CG GLU A 38 18.874 3.229 -0.053 1.00 0.00 C ATOM 528 CD GLU A 38 20.004 3.372 0.948 1.00 0.00 C ATOM 529 OE1 GLU A 38 20.261 2.403 1.692 1.00 0.00 O ATOM 530 OE2 GLU A 38 20.629 4.452 0.988 1.00 0.00 O ATOM 0 H GLU A 38 15.255 3.367 -1.096 1.00 0.00 H new ATOM 0 HA GLU A 38 17.257 1.257 -1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.082 3.371 1.106 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.929 1.846 1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 38 19.210 2.617 -0.890 1.00 0.00 H new ATOM 0 HG3 GLU A 38 18.625 4.210 -0.456 1.00 0.00 H new ATOM 537 N LYS A 39 15.523 -0.087 0.044 1.00 0.00 N ATOM 538 CA LYS A 39 14.497 -0.916 0.665 1.00 0.00 C ATOM 539 C LYS A 39 15.070 -1.703 1.839 1.00 0.00 C ATOM 540 O LYS A 39 16.222 -2.136 1.824 1.00 0.00 O ATOM 541 CB LYS A 39 13.898 -1.877 -0.364 1.00 0.00 C ATOM 542 CG LYS A 39 14.866 -2.950 -0.830 1.00 0.00 C ATOM 543 CD LYS A 39 14.786 -4.191 0.044 1.00 0.00 C ATOM 544 CE LYS A 39 15.752 -5.267 -0.426 1.00 0.00 C ATOM 545 NZ LYS A 39 15.180 -6.079 -1.535 1.00 0.00 N ATOM 0 H LYS A 39 16.188 -0.602 -0.533 1.00 0.00 H new ATOM 0 HA LYS A 39 13.712 -0.259 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.019 -2.355 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.559 -1.306 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.645 -3.217 -1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.882 -2.557 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.011 -3.925 1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.769 -4.582 0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.680 -4.802 -0.758 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.003 -5.920 0.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.869 -6.801 -1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.308 -6.543 -1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.964 -5.460 -2.342 1.00 0.00 H new ATOM 559 N PRO A 40 14.247 -1.896 2.881 1.00 0.00 N ATOM 560 CA PRO A 40 14.650 -2.634 4.081 1.00 0.00 C ATOM 561 C PRO A 40 14.821 -4.126 3.814 1.00 0.00 C ATOM 562 O PRO A 40 13.851 -4.883 3.829 1.00 0.00 O ATOM 563 CB PRO A 40 13.491 -2.393 5.051 1.00 0.00 C ATOM 564 CG PRO A 40 12.317 -2.115 4.177 1.00 0.00 C ATOM 565 CD PRO A 40 12.861 -1.408 2.967 1.00 0.00 C ATOM 0 HA PRO A 40 15.616 -2.301 4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.316 -3.264 5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.698 -1.553 5.715 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.813 -3.039 3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.583 -1.496 4.694 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.293 -1.652 2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.823 -0.325 3.084 1.00 0.00 H new ATOM 573 N SER A 41 16.060 -4.541 3.572 1.00 0.00 N ATOM 574 CA SER A 41 16.356 -5.942 3.298 1.00 0.00 C ATOM 575 C SER A 41 15.918 -6.827 4.461 1.00 0.00 C ATOM 576 O SER A 41 15.079 -7.712 4.300 1.00 0.00 O ATOM 577 CB SER A 41 17.853 -6.127 3.038 1.00 0.00 C ATOM 578 OG SER A 41 18.626 -5.554 4.078 1.00 0.00 O ATOM 0 H SER A 41 16.875 -3.927 3.560 1.00 0.00 H new ATOM 0 HA SER A 41 15.800 -6.238 2.409 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.082 -7.189 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.120 -5.667 2.087 1.00 0.00 H new ATOM 0 HG SER A 41 19.578 -5.687 3.889 1.00 0.00 H new ATOM 584 N GLY A 42 16.494 -6.581 5.634 1.00 0.00 N ATOM 585 CA GLY A 42 16.151 -7.363 6.808 1.00 0.00 C ATOM 586 C GLY A 42 16.549 -8.819 6.671 1.00 0.00 C ATOM 587 O GLY A 42 17.439 -9.171 5.896 1.00 0.00 O ATOM 0 H GLY A 42 17.192 -5.854 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.643 -6.936 7.682 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.077 -7.298 6.983 1.00 0.00 H new ATOM 591 N PRO A 43 15.882 -9.694 7.438 1.00 0.00 N ATOM 592 CA PRO A 43 16.154 -11.134 7.417 1.00 0.00 C ATOM 593 C PRO A 43 15.711 -11.789 6.114 1.00 0.00 C ATOM 594 O PRO A 43 16.336 -12.739 5.641 1.00 0.00 O ATOM 595 CB PRO A 43 15.330 -11.668 8.591 1.00 0.00 C ATOM 596 CG PRO A 43 14.229 -10.679 8.762 1.00 0.00 C ATOM 597 CD PRO A 43 14.809 -9.344 8.384 1.00 0.00 C ATOM 0 HA PRO A 43 17.220 -11.348 7.494 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.939 -12.663 8.380 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.934 -11.748 9.495 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.378 -10.929 8.128 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.868 -10.671 9.791 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.062 -8.697 7.923 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.197 -8.814 9.254 1.00 0.00 H new ATOM 605 N SER A 44 14.629 -11.276 5.536 1.00 0.00 N ATOM 606 CA SER A 44 14.101 -11.814 4.289 1.00 0.00 C ATOM 607 C SER A 44 14.139 -13.339 4.295 1.00 0.00 C ATOM 608 O SER A 44 14.533 -13.966 3.311 1.00 0.00 O ATOM 609 CB SER A 44 14.899 -11.278 3.099 1.00 0.00 C ATOM 610 OG SER A 44 14.662 -9.894 2.908 1.00 0.00 O ATOM 0 H SER A 44 14.101 -10.488 5.912 1.00 0.00 H new ATOM 0 HA SER A 44 13.063 -11.494 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.963 -11.449 3.264 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.625 -11.825 2.197 1.00 0.00 H new ATOM 0 HG SER A 44 14.974 -9.397 3.693 1.00 0.00 H new ATOM 616 N SER A 45 13.727 -13.930 5.412 1.00 0.00 N ATOM 617 CA SER A 45 13.717 -15.382 5.550 1.00 0.00 C ATOM 618 C SER A 45 14.986 -15.992 4.963 1.00 0.00 C ATOM 619 O SER A 45 14.940 -17.019 4.288 1.00 0.00 O ATOM 620 CB SER A 45 12.487 -15.973 4.858 1.00 0.00 C ATOM 621 OG SER A 45 12.502 -15.697 3.468 1.00 0.00 O ATOM 0 H SER A 45 13.396 -13.426 6.235 1.00 0.00 H new ATOM 0 HA SER A 45 13.677 -15.621 6.613 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.459 -17.051 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.582 -15.561 5.304 1.00 0.00 H new ATOM 0 HG SER A 45 13.386 -15.362 3.211 1.00 0.00 H new ATOM 627 N GLY A 46 16.121 -15.350 5.227 1.00 0.00 N ATOM 628 CA GLY A 46 17.387 -15.843 4.719 1.00 0.00 C ATOM 629 C GLY A 46 18.298 -16.345 5.821 1.00 0.00 C ATOM 630 O GLY A 46 19.513 -16.368 5.630 1.00 0.00 O ATOM 0 H GLY A 46 16.185 -14.498 5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.201 -16.650 4.010 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.890 -15.046 4.171 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.842 -3.734 -2.731 1.00 0.00 ZN