USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 HIS :FLIP no HE2:sc= -8.59! C(o=-12!,f=-8.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 35:sc= 0.592 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= -0.403 (180deg=-2.86!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -55:sc= 0.00564 USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00641) USER MOD Single : A 23 HIS : no HD1:sc= -0.695 X(o=-0.69,f=-0.39) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.041) USER MOD Single : A 29 ASN : amide:sc= -1.2 K(o=-1.2,f=-5!) USER MOD Single : A 36 THR OG1 : rot -43:sc= 0.835 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 26:sc= 0.131 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 -3.578 -24.338 12.986 1.00 0.00 N ATOM 2 CA GLY A 1 -4.861 -23.660 12.962 1.00 0.00 C ATOM 3 C GLY A 1 -4.811 -22.301 13.632 1.00 0.00 C ATOM 4 O GLY A 1 -4.415 -22.188 14.792 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.665 -25.262 12.516 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.871 -23.761 12.487 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.278 -24.478 13.972 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.186 -23.540 11.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.606 -24.280 13.461 1.00 0.00 H new ATOM 8 N SER A 2 -5.213 -21.267 12.900 1.00 0.00 N ATOM 9 CA SER A 2 -5.207 -19.908 13.429 1.00 0.00 C ATOM 10 C SER A 2 -6.029 -18.977 12.543 1.00 0.00 C ATOM 11 O SER A 2 -5.824 -18.914 11.331 1.00 0.00 O ATOM 12 CB SER A 2 -3.773 -19.388 13.542 1.00 0.00 C ATOM 13 OG SER A 2 -3.734 -18.139 14.210 1.00 0.00 O ATOM 0 H SER A 2 -5.547 -21.344 11.939 1.00 0.00 H new ATOM 0 HA SER A 2 -5.657 -19.929 14.421 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.162 -20.112 14.082 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.341 -19.285 12.547 1.00 0.00 H new ATOM 0 HG SER A 2 -2.806 -17.829 14.271 1.00 0.00 H new ATOM 19 N SER A 3 -6.961 -18.256 13.158 1.00 0.00 N ATOM 20 CA SER A 3 -7.818 -17.330 12.426 1.00 0.00 C ATOM 21 C SER A 3 -7.255 -15.913 12.476 1.00 0.00 C ATOM 22 O SER A 3 -6.925 -15.401 13.545 1.00 0.00 O ATOM 23 CB SER A 3 -9.235 -17.349 13.003 1.00 0.00 C ATOM 24 OG SER A 3 -9.740 -18.671 13.071 1.00 0.00 O ATOM 0 H SER A 3 -7.142 -18.295 14.161 1.00 0.00 H new ATOM 0 HA SER A 3 -7.853 -17.652 11.385 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.231 -16.906 13.999 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.891 -16.737 12.384 1.00 0.00 H new ATOM 0 HG SER A 3 -10.646 -18.656 13.445 1.00 0.00 H new ATOM 30 N GLY A 4 -7.147 -15.284 11.309 1.00 0.00 N ATOM 31 CA GLY A 4 -6.623 -13.933 11.240 1.00 0.00 C ATOM 32 C GLY A 4 -6.823 -13.302 9.877 1.00 0.00 C ATOM 33 O GLY A 4 -5.894 -13.240 9.072 1.00 0.00 O ATOM 0 H GLY A 4 -7.413 -15.687 10.410 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.111 -13.318 11.996 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.559 -13.947 11.478 1.00 0.00 H new ATOM 37 N SER A 5 -8.040 -12.834 9.616 1.00 0.00 N ATOM 38 CA SER A 5 -8.360 -12.210 8.338 1.00 0.00 C ATOM 39 C SER A 5 -8.813 -10.766 8.537 1.00 0.00 C ATOM 40 O SER A 5 -9.860 -10.509 9.131 1.00 0.00 O ATOM 41 CB SER A 5 -9.452 -13.004 7.618 1.00 0.00 C ATOM 42 OG SER A 5 -10.625 -13.091 8.408 1.00 0.00 O ATOM 0 H SER A 5 -8.820 -12.875 10.272 1.00 0.00 H new ATOM 0 HA SER A 5 -7.458 -12.209 7.726 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.685 -12.527 6.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.088 -14.006 7.391 1.00 0.00 H new ATOM 0 HG SER A 5 -10.738 -12.262 8.918 1.00 0.00 H new ATOM 48 N SER A 6 -8.017 -9.828 8.035 1.00 0.00 N ATOM 49 CA SER A 6 -8.332 -8.410 8.160 1.00 0.00 C ATOM 50 C SER A 6 -8.577 -7.785 6.790 1.00 0.00 C ATOM 51 O SER A 6 -7.654 -7.637 5.989 1.00 0.00 O ATOM 52 CB SER A 6 -7.196 -7.674 8.874 1.00 0.00 C ATOM 53 OG SER A 6 -7.379 -7.695 10.279 1.00 0.00 O ATOM 0 H SER A 6 -7.149 -10.025 7.538 1.00 0.00 H new ATOM 0 HA SER A 6 -9.243 -8.316 8.751 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.243 -8.138 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.151 -6.642 8.525 1.00 0.00 H new ATOM 0 HG SER A 6 -6.639 -7.220 10.712 1.00 0.00 H new ATOM 59 N GLY A 7 -9.828 -7.419 6.528 1.00 0.00 N ATOM 60 CA GLY A 7 -10.173 -6.815 5.254 1.00 0.00 C ATOM 61 C GLY A 7 -10.182 -7.819 4.119 1.00 0.00 C ATOM 62 O GLY A 7 -9.135 -8.336 3.730 1.00 0.00 O ATOM 0 H GLY A 7 -10.609 -7.530 7.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.156 -6.349 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.461 -6.021 5.027 1.00 0.00 H new ATOM 66 N SER A 8 -11.368 -8.098 3.588 1.00 0.00 N ATOM 67 CA SER A 8 -11.511 -9.052 2.494 1.00 0.00 C ATOM 68 C SER A 8 -12.272 -8.430 1.327 1.00 0.00 C ATOM 69 O SER A 8 -12.370 -9.019 0.251 1.00 0.00 O ATOM 70 CB SER A 8 -12.233 -10.310 2.977 1.00 0.00 C ATOM 71 OG SER A 8 -13.564 -10.017 3.365 1.00 0.00 O ATOM 0 H SER A 8 -12.244 -7.677 3.898 1.00 0.00 H new ATOM 0 HA SER A 8 -10.513 -9.325 2.150 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.238 -11.057 2.183 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.692 -10.743 3.819 1.00 0.00 H new ATOM 0 HG SER A 8 -14.005 -10.838 3.668 1.00 0.00 H new ATOM 77 N GLY A 9 -12.812 -7.236 1.550 1.00 0.00 N ATOM 78 CA GLY A 9 -13.559 -6.553 0.509 1.00 0.00 C ATOM 79 C GLY A 9 -13.838 -5.103 0.851 1.00 0.00 C ATOM 80 O GLY A 9 -13.915 -4.254 -0.035 1.00 0.00 O ATOM 0 H GLY A 9 -12.746 -6.729 2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.001 -6.601 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.503 -7.072 0.344 1.00 0.00 H new ATOM 84 N GLU A 10 -13.992 -4.820 2.141 1.00 0.00 N ATOM 85 CA GLU A 10 -14.267 -3.463 2.597 1.00 0.00 C ATOM 86 C GLU A 10 -13.222 -2.487 2.062 1.00 0.00 C ATOM 87 O GLU A 10 -13.557 -1.496 1.412 1.00 0.00 O ATOM 88 CB GLU A 10 -14.293 -3.410 4.126 1.00 0.00 C ATOM 89 CG GLU A 10 -15.668 -3.668 4.720 1.00 0.00 C ATOM 90 CD GLU A 10 -15.698 -3.481 6.225 1.00 0.00 C ATOM 91 OE1 GLU A 10 -14.661 -3.731 6.874 1.00 0.00 O ATOM 92 OE2 GLU A 10 -16.758 -3.084 6.752 1.00 0.00 O ATOM 0 H GLU A 10 -13.931 -5.512 2.888 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.244 -3.170 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.593 -4.147 4.519 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.943 -2.431 4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.391 -2.994 4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.980 -4.684 4.478 1.00 0.00 H new ATOM 99 N LYS A 11 -11.955 -2.774 2.340 1.00 0.00 N ATOM 100 CA LYS A 11 -10.860 -1.925 1.888 1.00 0.00 C ATOM 101 C LYS A 11 -10.026 -2.633 0.825 1.00 0.00 C ATOM 102 O LYS A 11 -8.964 -3.190 1.105 1.00 0.00 O ATOM 103 CB LYS A 11 -9.972 -1.529 3.069 1.00 0.00 C ATOM 104 CG LYS A 11 -9.821 -2.626 4.110 1.00 0.00 C ATOM 105 CD LYS A 11 -8.833 -2.232 5.195 1.00 0.00 C ATOM 106 CE LYS A 11 -8.136 -3.450 5.783 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.340 -4.181 4.759 1.00 0.00 N ATOM 0 H LYS A 11 -11.661 -3.590 2.877 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.289 -1.025 1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.985 -1.256 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.389 -0.642 3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.791 -2.838 4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.486 -3.544 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.090 -1.550 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.355 -1.693 5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.481 -3.137 6.596 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.879 -4.122 6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.684 -5.160 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.442 -3.709 3.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.338 -4.186 5.037 1.00 0.00 H new ATOM 121 N PRO A 12 -10.514 -2.610 -0.424 1.00 0.00 N ATOM 122 CA PRO A 12 -9.827 -3.243 -1.554 1.00 0.00 C ATOM 123 C PRO A 12 -8.545 -2.512 -1.937 1.00 0.00 C ATOM 124 O PRO A 12 -7.796 -2.964 -2.803 1.00 0.00 O ATOM 125 CB PRO A 12 -10.853 -3.154 -2.687 1.00 0.00 C ATOM 126 CG PRO A 12 -11.709 -1.989 -2.332 1.00 0.00 C ATOM 127 CD PRO A 12 -11.773 -1.964 -0.830 1.00 0.00 C ATOM 0 HA PRO A 12 -9.514 -4.261 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.366 -3.008 -3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.441 -4.069 -2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.287 -1.062 -2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.705 -2.091 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.844 -0.946 -0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.642 -2.506 -0.456 1.00 0.00 H new ATOM 135 N TYR A 13 -8.298 -1.381 -1.286 1.00 0.00 N ATOM 136 CA TYR A 13 -7.107 -0.586 -1.560 1.00 0.00 C ATOM 137 C TYR A 13 -6.000 -0.899 -0.558 1.00 0.00 C ATOM 138 O TYR A 13 -6.110 -0.581 0.626 1.00 0.00 O ATOM 139 CB TYR A 13 -7.442 0.906 -1.516 1.00 0.00 C ATOM 140 CG TYR A 13 -8.159 1.402 -2.752 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.134 0.629 -3.371 1.00 0.00 C ATOM 142 CD2 TYR A 13 -7.862 2.644 -3.299 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.791 1.078 -4.500 1.00 0.00 C ATOM 144 CE2 TYR A 13 -8.515 3.102 -4.428 1.00 0.00 C ATOM 145 CZ TYR A 13 -9.478 2.315 -5.025 1.00 0.00 C ATOM 146 OH TYR A 13 -10.131 2.766 -6.149 1.00 0.00 O ATOM 0 H TYR A 13 -8.907 -0.994 -0.565 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.752 -0.843 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.062 1.105 -0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.520 1.473 -1.389 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.382 -0.339 -2.962 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.108 3.262 -2.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.546 0.464 -4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.273 4.070 -4.840 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.794 3.655 -6.388 1.00 0.00 H new ATOM 156 N LYS A 14 -4.933 -1.526 -1.042 1.00 0.00 N ATOM 157 CA LYS A 14 -3.803 -1.882 -0.191 1.00 0.00 C ATOM 158 C LYS A 14 -2.487 -1.432 -0.818 1.00 0.00 C ATOM 159 O LYS A 14 -2.179 -1.782 -1.957 1.00 0.00 O ATOM 160 CB LYS A 14 -3.776 -3.393 0.048 1.00 0.00 C ATOM 161 CG LYS A 14 -2.509 -3.877 0.732 1.00 0.00 C ATOM 162 CD LYS A 14 -2.770 -5.108 1.584 1.00 0.00 C ATOM 163 CE LYS A 14 -1.485 -5.868 1.875 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.737 -7.098 2.675 1.00 0.00 N ATOM 0 H LYS A 14 -4.827 -1.798 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.923 -1.371 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.637 -3.672 0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.882 -3.906 -0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.754 -4.107 -0.020 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.105 -3.080 1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.238 -4.810 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.474 -5.764 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.002 -6.138 0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.794 -5.220 2.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.837 -7.587 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.174 -6.839 3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.376 -7.728 2.150 1.00 0.00 H new ATOM 178 N CYS A 15 -1.715 -0.655 -0.066 1.00 0.00 N ATOM 179 CA CYS A 15 -0.431 -0.157 -0.547 1.00 0.00 C ATOM 180 C CYS A 15 0.530 -1.310 -0.823 1.00 0.00 C ATOM 181 O CYS A 15 0.828 -2.110 0.064 1.00 0.00 O ATOM 182 CB CYS A 15 0.184 0.800 0.476 1.00 0.00 C ATOM 183 SG CYS A 15 1.943 1.170 0.184 1.00 0.00 S ATOM 0 H CYS A 15 -1.956 -0.356 0.879 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.604 0.381 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.379 1.733 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.075 0.370 1.472 1.00 0.00 H new ATOM 188 N SER A 16 1.011 -1.388 -2.060 1.00 0.00 N ATOM 189 CA SER A 16 1.936 -2.444 -2.454 1.00 0.00 C ATOM 190 C SER A 16 3.383 -1.980 -2.316 1.00 0.00 C ATOM 191 O SER A 16 4.234 -2.317 -3.137 1.00 0.00 O ATOM 192 CB SER A 16 1.663 -2.877 -3.896 1.00 0.00 C ATOM 193 OG SER A 16 2.148 -4.187 -4.136 1.00 0.00 O ATOM 0 H SER A 16 0.776 -0.733 -2.806 1.00 0.00 H new ATOM 0 HA SER A 16 1.781 -3.295 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.592 -2.841 -4.093 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.138 -2.178 -4.585 1.00 0.00 H new ATOM 0 HG SER A 16 3.100 -4.230 -3.907 1.00 0.00 H new ATOM 199 N GLU A 17 3.651 -1.203 -1.271 1.00 0.00 N ATOM 200 CA GLU A 17 4.994 -0.692 -1.025 1.00 0.00 C ATOM 201 C GLU A 17 5.446 -1.010 0.397 1.00 0.00 C ATOM 202 O GLU A 17 6.632 -1.221 0.651 1.00 0.00 O ATOM 203 CB GLU A 17 5.039 0.820 -1.260 1.00 0.00 C ATOM 204 CG GLU A 17 4.507 1.241 -2.620 1.00 0.00 C ATOM 205 CD GLU A 17 2.998 1.393 -2.635 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.506 2.467 -2.233 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.311 0.436 -3.050 1.00 0.00 O ATOM 0 H GLU A 17 2.957 -0.914 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 17 5.674 -1.182 -1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.459 1.317 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.068 1.164 -1.159 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.966 2.186 -2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.801 0.502 -3.366 1.00 0.00 H new ATOM 214 N CYS A 18 4.492 -1.043 1.322 1.00 0.00 N ATOM 215 CA CYS A 18 4.789 -1.334 2.718 1.00 0.00 C ATOM 216 C CYS A 18 3.790 -2.336 3.290 1.00 0.00 C ATOM 217 O CYS A 18 4.172 -3.307 3.942 1.00 0.00 O ATOM 218 CB CYS A 18 4.768 -0.047 3.545 1.00 0.00 C ATOM 219 SG CYS A 18 3.145 0.779 3.593 1.00 0.00 S ATOM 0 H CYS A 18 3.505 -0.871 1.128 1.00 0.00 H new ATOM 0 HA CYS A 18 5.785 -1.773 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.077 -0.278 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.505 0.646 3.138 1.00 0.00 H new ATOM 224 N GLY A 19 2.507 -2.092 3.040 1.00 0.00 N ATOM 225 CA GLY A 19 1.473 -2.980 3.537 1.00 0.00 C ATOM 226 C GLY A 19 0.412 -2.247 4.333 1.00 0.00 C ATOM 227 O GLY A 19 0.082 -2.641 5.452 1.00 0.00 O ATOM 0 H GLY A 19 2.166 -1.295 2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.004 -3.492 2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.928 -3.747 4.164 1.00 0.00 H new ATOM 231 N LYS A 20 -0.124 -1.177 3.757 1.00 0.00 N ATOM 232 CA LYS A 20 -1.154 -0.385 4.419 1.00 0.00 C ATOM 233 C LYS A 20 -2.355 -0.178 3.502 1.00 0.00 C ATOM 234 O LYS A 20 -2.232 0.405 2.425 1.00 0.00 O ATOM 235 CB LYS A 20 -0.587 0.970 4.849 1.00 0.00 C ATOM 236 CG LYS A 20 -1.276 1.558 6.069 1.00 0.00 C ATOM 237 CD LYS A 20 -0.779 0.917 7.353 1.00 0.00 C ATOM 238 CE LYS A 20 -1.349 1.612 8.580 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.675 2.913 8.843 1.00 0.00 N ATOM 0 H LYS A 20 0.138 -0.838 2.832 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.484 -0.931 5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.476 0.859 5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.675 1.671 4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.098 2.633 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.353 1.416 5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.059 -0.136 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.310 0.958 7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.417 1.778 8.440 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.238 0.963 9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.068 3.339 9.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.345 2.756 8.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.831 3.554 8.039 1.00 0.00 H new ATOM 253 N ALA A 21 -3.516 -0.657 3.937 1.00 0.00 N ATOM 254 CA ALA A 21 -4.739 -0.521 3.156 1.00 0.00 C ATOM 255 C ALA A 21 -5.729 0.412 3.846 1.00 0.00 C ATOM 256 O ALA A 21 -5.780 0.481 5.074 1.00 0.00 O ATOM 257 CB ALA A 21 -5.371 -1.885 2.923 1.00 0.00 C ATOM 0 H ALA A 21 -3.635 -1.143 4.826 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.479 -0.084 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.284 -1.768 2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.672 -2.522 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.611 -2.344 3.882 1.00 0.00 H new ATOM 263 N PHE A 22 -6.514 1.128 3.048 1.00 0.00 N ATOM 264 CA PHE A 22 -7.502 2.059 3.582 1.00 0.00 C ATOM 265 C PHE A 22 -8.826 1.934 2.834 1.00 0.00 C ATOM 266 O PHE A 22 -8.866 1.993 1.604 1.00 0.00 O ATOM 267 CB PHE A 22 -6.984 3.495 3.489 1.00 0.00 C ATOM 268 CG PHE A 22 -5.659 3.699 4.166 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.488 3.253 3.576 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.584 4.337 5.394 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.267 3.439 4.196 1.00 0.00 C ATOM 272 CE2 PHE A 22 -4.366 4.527 6.019 1.00 0.00 C ATOM 273 CZ PHE A 22 -3.206 4.076 5.420 1.00 0.00 C ATOM 0 H PHE A 22 -6.485 1.082 2.029 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.671 1.809 4.629 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.893 3.773 2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.718 4.167 3.934 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.530 2.754 2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.488 4.690 5.868 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.362 3.087 3.724 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.321 5.028 6.975 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.253 4.221 5.908 1.00 0.00 H new ATOM 283 N HIS A 23 -9.910 1.763 3.585 1.00 0.00 N ATOM 284 CA HIS A 23 -11.237 1.630 2.993 1.00 0.00 C ATOM 285 C HIS A 23 -11.553 2.823 2.097 1.00 0.00 C ATOM 286 O HIS A 23 -12.392 2.732 1.200 1.00 0.00 O ATOM 287 CB HIS A 23 -12.296 1.505 4.089 1.00 0.00 C ATOM 288 CG HIS A 23 -13.672 1.889 3.638 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.383 2.930 4.197 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.466 1.366 2.676 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.556 3.030 3.598 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.632 2.093 2.671 1.00 0.00 N ATOM 0 H HIS A 23 -9.896 1.713 4.604 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.248 0.727 2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.314 0.477 4.450 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.010 2.133 4.932 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.228 0.532 2.032 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.323 3.755 3.828 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.427 1.935 2.052 1.00 0.00 H new ATOM 300 N ARG A 24 -10.878 3.940 2.346 1.00 0.00 N ATOM 301 CA ARG A 24 -11.089 5.151 1.562 1.00 0.00 C ATOM 302 C ARG A 24 -9.822 5.536 0.804 1.00 0.00 C ATOM 303 O ARG A 24 -8.785 5.815 1.407 1.00 0.00 O ATOM 304 CB ARG A 24 -11.521 6.303 2.471 1.00 0.00 C ATOM 305 CG ARG A 24 -12.917 6.133 3.048 1.00 0.00 C ATOM 306 CD ARG A 24 -13.201 7.159 4.134 1.00 0.00 C ATOM 307 NE ARG A 24 -13.056 8.528 3.645 1.00 0.00 N ATOM 308 CZ ARG A 24 -13.514 9.592 4.294 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.142 9.447 5.453 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.344 10.806 3.785 1.00 0.00 N ATOM 0 H ARG A 24 -10.180 4.032 3.084 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.879 4.952 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.807 6.396 3.290 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.481 7.235 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.655 6.231 2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.022 5.129 3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.213 7.015 4.513 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.521 6.999 4.971 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.577 8.674 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.274 8.516 5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.493 10.266 5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.861 10.922 2.894 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.696 11.622 4.285 1.00 0.00 H new ATOM 324 N HIS A 25 -9.913 5.548 -0.523 1.00 0.00 N ATOM 325 CA HIS A 25 -8.775 5.898 -1.364 1.00 0.00 C ATOM 326 C HIS A 25 -8.085 7.157 -0.848 1.00 0.00 C ATOM 327 O HIS A 25 -6.869 7.177 -0.653 1.00 0.00 O ATOM 328 CB HIS A 25 -9.227 6.107 -2.810 1.00 0.00 C ATOM 329 CG HIS A 25 -10.335 5.191 -3.228 1.00 0.00 C ATOM 330 ND1 HIS A 25 -10.591 3.902 -2.901 1.00 0.00 N flip ATOM 331 CD2 HIS A 25 -11.342 5.573 -4.089 1.00 0.00 C flip ATOM 332 CE1 HIS A 25 -11.736 3.534 -3.562 1.00 0.00 C flip ATOM 333 NE2 HIS A 25 -12.170 4.560 -4.272 1.00 0.00 N flip ATOM 0 H HIS A 25 -10.763 5.319 -1.038 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.063 5.074 -1.329 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.553 7.139 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -8.375 5.960 -3.474 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -10.036 3.314 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.439 6.548 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.206 2.563 -3.510 1.00 0.00 H new ATOM 341 N THR A 26 -8.869 8.209 -0.629 1.00 0.00 N ATOM 342 CA THR A 26 -8.333 9.472 -0.137 1.00 0.00 C ATOM 343 C THR A 26 -7.239 9.240 0.898 1.00 0.00 C ATOM 344 O THR A 26 -6.222 9.934 0.908 1.00 0.00 O ATOM 345 CB THR A 26 -9.438 10.345 0.487 1.00 0.00 C ATOM 346 OG1 THR A 26 -8.853 11.361 1.309 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.392 9.500 1.318 1.00 0.00 C ATOM 0 H THR A 26 -9.877 8.211 -0.785 1.00 0.00 H new ATOM 0 HA THR A 26 -7.910 9.992 -0.997 1.00 0.00 H new ATOM 0 HB THR A 26 -10.002 10.811 -0.321 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.562 11.913 1.701 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.163 10.139 1.748 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.858 8.746 0.683 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.839 9.009 2.119 1.00 0.00 H new ATOM 355 N HIS A 27 -7.453 8.259 1.769 1.00 0.00 N ATOM 356 CA HIS A 27 -6.484 7.934 2.809 1.00 0.00 C ATOM 357 C HIS A 27 -5.217 7.338 2.204 1.00 0.00 C ATOM 358 O HIS A 27 -4.109 7.807 2.468 1.00 0.00 O ATOM 359 CB HIS A 27 -7.091 6.957 3.816 1.00 0.00 C ATOM 360 CG HIS A 27 -7.828 7.628 4.934 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.523 6.934 5.901 1.00 0.00 N ATOM 362 CD2 HIS A 27 -7.973 8.940 5.236 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.066 7.789 6.749 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.747 9.013 6.368 1.00 0.00 N ATOM 0 H HIS A 27 -8.289 7.675 1.775 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.220 8.857 3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.773 6.287 3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.296 6.340 4.235 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.558 9.773 4.689 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.668 7.531 7.608 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.030 9.873 6.838 1.00 0.00 H new ATOM 372 N LEU A 28 -5.387 6.301 1.391 1.00 0.00 N ATOM 373 CA LEU A 28 -4.257 5.639 0.748 1.00 0.00 C ATOM 374 C LEU A 28 -3.493 6.611 -0.145 1.00 0.00 C ATOM 375 O LEU A 28 -2.290 6.809 0.023 1.00 0.00 O ATOM 376 CB LEU A 28 -4.742 4.445 -0.076 1.00 0.00 C ATOM 377 CG LEU A 28 -3.673 3.711 -0.887 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.056 2.590 -0.065 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.265 3.164 -2.178 1.00 0.00 C ATOM 0 H LEU A 28 -6.297 5.900 1.161 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.583 5.285 1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.212 3.730 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.515 4.792 -0.761 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.887 4.421 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.298 2.079 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.596 3.007 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.832 1.880 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.490 2.645 -2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.070 2.468 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.659 3.987 -2.775 1.00 0.00 H new ATOM 391 N ASN A 29 -4.200 7.217 -1.093 1.00 0.00 N ATOM 392 CA ASN A 29 -3.589 8.170 -2.012 1.00 0.00 C ATOM 393 C ASN A 29 -2.661 9.125 -1.267 1.00 0.00 C ATOM 394 O ASN A 29 -1.645 9.564 -1.804 1.00 0.00 O ATOM 395 CB ASN A 29 -4.669 8.963 -2.751 1.00 0.00 C ATOM 396 CG ASN A 29 -4.098 9.812 -3.870 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.925 10.183 -3.847 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.929 10.124 -4.858 1.00 0.00 N ATOM 0 H ASN A 29 -5.197 7.065 -1.245 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.999 7.610 -2.738 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.406 8.273 -3.162 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.193 9.605 -2.043 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.602 10.693 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.894 9.794 -4.836 1.00 0.00 H new ATOM 405 N GLU A 30 -3.019 9.441 -0.026 1.00 0.00 N ATOM 406 CA GLU A 30 -2.218 10.344 0.793 1.00 0.00 C ATOM 407 C GLU A 30 -1.056 9.601 1.446 1.00 0.00 C ATOM 408 O GLU A 30 0.096 10.026 1.357 1.00 0.00 O ATOM 409 CB GLU A 30 -3.087 11.000 1.868 1.00 0.00 C ATOM 410 CG GLU A 30 -2.323 11.364 3.130 1.00 0.00 C ATOM 411 CD GLU A 30 -2.960 12.514 3.886 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.380 13.492 3.233 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.038 12.436 5.129 1.00 0.00 O ATOM 0 H GLU A 30 -3.857 9.086 0.434 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.811 11.118 0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.541 11.901 1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.901 10.323 2.128 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.268 10.492 3.781 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.299 11.630 2.867 1.00 0.00 H new ATOM 420 N HIS A 31 -1.368 8.488 2.103 1.00 0.00 N ATOM 421 CA HIS A 31 -0.351 7.684 2.771 1.00 0.00 C ATOM 422 C HIS A 31 0.855 7.467 1.862 1.00 0.00 C ATOM 423 O HIS A 31 1.993 7.729 2.251 1.00 0.00 O ATOM 424 CB HIS A 31 -0.933 6.336 3.196 1.00 0.00 C ATOM 425 CG HIS A 31 0.087 5.244 3.285 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.626 4.812 4.478 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.667 4.493 2.319 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.494 3.844 4.243 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.537 3.631 2.940 1.00 0.00 N ATOM 0 H HIS A 31 -2.317 8.123 2.187 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.022 8.225 3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.418 6.449 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.706 6.043 2.485 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.391 5.182 5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.480 4.560 1.257 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.070 3.317 4.989 1.00 0.00 H new ATOM 437 N ARG A 32 0.597 6.987 0.650 1.00 0.00 N ATOM 438 CA ARG A 32 1.661 6.733 -0.314 1.00 0.00 C ATOM 439 C ARG A 32 2.709 7.842 -0.271 1.00 0.00 C ATOM 440 O ARG A 32 3.868 7.627 -0.624 1.00 0.00 O ATOM 441 CB ARG A 32 1.083 6.617 -1.725 1.00 0.00 C ATOM 442 CG ARG A 32 0.075 5.490 -1.880 1.00 0.00 C ATOM 443 CD ARG A 32 -0.399 5.359 -3.319 1.00 0.00 C ATOM 444 NE ARG A 32 -0.948 6.612 -3.830 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.755 6.686 -4.882 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.106 5.584 -5.531 1.00 0.00 N ATOM 447 NH2 ARG A 32 -2.214 7.863 -5.287 1.00 0.00 N ATOM 0 H ARG A 32 -0.340 6.766 0.312 1.00 0.00 H new ATOM 0 HA ARG A 32 2.142 5.792 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.605 7.560 -1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.899 6.463 -2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.525 4.551 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.780 5.674 -1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.434 5.045 -3.948 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.157 4.579 -3.381 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.698 7.478 -3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.756 4.677 -5.222 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.726 5.643 -6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.947 8.713 -4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.834 7.918 -6.095 1.00 0.00 H new ATOM 461 N ARG A 33 2.292 9.027 0.162 1.00 0.00 N ATOM 462 CA ARG A 33 3.193 10.169 0.249 1.00 0.00 C ATOM 463 C ARG A 33 4.464 9.802 1.009 1.00 0.00 C ATOM 464 O ARG A 33 5.570 10.147 0.591 1.00 0.00 O ATOM 465 CB ARG A 33 2.496 11.345 0.937 1.00 0.00 C ATOM 466 CG ARG A 33 1.447 12.022 0.071 1.00 0.00 C ATOM 467 CD ARG A 33 0.637 13.034 0.867 1.00 0.00 C ATOM 468 NE ARG A 33 1.380 14.271 1.096 1.00 0.00 N ATOM 469 CZ ARG A 33 2.232 14.441 2.101 1.00 0.00 C ATOM 470 NH1 ARG A 33 2.448 13.458 2.965 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.870 15.595 2.244 1.00 0.00 N ATOM 0 H ARG A 33 1.335 9.221 0.458 1.00 0.00 H new ATOM 0 HA ARG A 33 3.468 10.461 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.025 10.991 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.245 12.081 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.933 12.521 -0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.780 11.270 -0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.287 13.259 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.354 12.599 1.825 1.00 0.00 H new ATOM 0 HE ARG A 33 1.237 15.046 0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.959 12.569 2.859 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.103 13.591 3.736 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.707 16.353 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.524 15.724 3.016 1.00 0.00 H new ATOM 485 N ILE A 34 4.299 9.102 2.126 1.00 0.00 N ATOM 486 CA ILE A 34 5.432 8.689 2.943 1.00 0.00 C ATOM 487 C ILE A 34 6.502 8.008 2.095 1.00 0.00 C ATOM 488 O ILE A 34 7.671 7.955 2.477 1.00 0.00 O ATOM 489 CB ILE A 34 4.997 7.729 4.066 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.524 6.399 3.476 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.898 8.362 4.907 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.760 5.216 4.388 1.00 0.00 C ATOM 0 H ILE A 34 3.391 8.809 2.486 1.00 0.00 H new ATOM 0 HA ILE A 34 5.845 9.594 3.389 1.00 0.00 H new ATOM 0 HB ILE A 34 5.855 7.534 4.710 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.460 6.468 3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.038 6.227 2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.601 7.672 5.697 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.267 9.286 5.353 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.038 8.582 4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.400 4.307 3.905 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.827 5.121 4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.223 5.366 5.325 1.00 0.00 H new ATOM 504 N HIS A 35 6.093 7.490 0.941 1.00 0.00 N ATOM 505 CA HIS A 35 7.017 6.814 0.037 1.00 0.00 C ATOM 506 C HIS A 35 7.674 7.811 -0.912 1.00 0.00 C ATOM 507 O HIS A 35 8.838 7.657 -1.284 1.00 0.00 O ATOM 508 CB HIS A 35 6.284 5.738 -0.764 1.00 0.00 C ATOM 509 CG HIS A 35 5.736 4.630 0.083 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.449 4.042 1.106 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.536 4.005 0.055 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.712 3.102 1.670 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.547 3.059 1.051 1.00 0.00 N ATOM 0 H HIS A 35 5.129 7.525 0.610 1.00 0.00 H new ATOM 0 HA HIS A 35 7.795 6.343 0.638 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.466 6.201 -1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.967 5.317 -1.501 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.398 4.294 1.384 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.722 4.211 -0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.012 2.475 2.497 1.00 0.00 H new ATOM 521 N THR A 36 6.921 8.835 -1.302 1.00 0.00 N ATOM 522 CA THR A 36 7.430 9.856 -2.209 1.00 0.00 C ATOM 523 C THR A 36 8.379 10.808 -1.490 1.00 0.00 C ATOM 524 O THR A 36 8.183 11.127 -0.318 1.00 0.00 O ATOM 525 CB THR A 36 6.284 10.671 -2.837 1.00 0.00 C ATOM 526 OG1 THR A 36 5.758 11.596 -1.879 1.00 0.00 O ATOM 527 CG2 THR A 36 5.173 9.754 -3.327 1.00 0.00 C ATOM 0 H THR A 36 5.956 8.979 -1.004 1.00 0.00 H new ATOM 0 HA THR A 36 7.972 9.335 -2.998 1.00 0.00 H new ATOM 0 HB THR A 36 6.683 11.220 -3.690 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.670 11.152 -1.010 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.375 10.352 -3.767 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.570 9.071 -4.078 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.777 9.181 -2.488 1.00 0.00 H new ATOM 535 N GLY A 37 9.410 11.258 -2.200 1.00 0.00 N ATOM 536 CA GLY A 37 10.374 12.169 -1.612 1.00 0.00 C ATOM 537 C GLY A 37 9.984 13.622 -1.794 1.00 0.00 C ATOM 538 O GLY A 37 8.880 13.924 -2.247 1.00 0.00 O ATOM 0 H GLY A 37 9.594 11.008 -3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.472 11.953 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.352 11.999 -2.063 1.00 0.00 H new ATOM 542 N TYR A 38 10.891 14.525 -1.438 1.00 0.00 N ATOM 543 CA TYR A 38 10.635 15.955 -1.561 1.00 0.00 C ATOM 544 C TYR A 38 10.354 16.336 -3.011 1.00 0.00 C ATOM 545 O TYR A 38 10.469 15.509 -3.915 1.00 0.00 O ATOM 546 CB TYR A 38 11.828 16.755 -1.034 1.00 0.00 C ATOM 547 CG TYR A 38 12.997 16.801 -1.992 1.00 0.00 C ATOM 548 CD1 TYR A 38 13.775 15.674 -2.223 1.00 0.00 C ATOM 549 CD2 TYR A 38 13.322 17.972 -2.666 1.00 0.00 C ATOM 550 CE1 TYR A 38 14.845 15.711 -3.097 1.00 0.00 C ATOM 551 CE2 TYR A 38 14.389 18.018 -3.543 1.00 0.00 C ATOM 552 CZ TYR A 38 15.147 16.886 -3.754 1.00 0.00 C ATOM 553 OH TYR A 38 16.211 16.927 -4.627 1.00 0.00 O ATOM 0 H TYR A 38 11.810 14.292 -1.062 1.00 0.00 H new ATOM 0 HA TYR A 38 9.754 16.193 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 38 11.505 17.774 -0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 38 12.159 16.320 -0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 38 13.540 14.753 -1.711 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.731 18.861 -2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 38 15.441 14.826 -3.265 1.00 0.00 H new ATOM 0 HE2 TYR A 38 14.628 18.936 -4.060 1.00 0.00 H new ATOM 0 HH TYR A 38 16.288 17.827 -5.007 1.00 0.00 H new ATOM 563 N ARG A 39 9.984 17.595 -3.224 1.00 0.00 N ATOM 564 CA ARG A 39 9.685 18.086 -4.564 1.00 0.00 C ATOM 565 C ARG A 39 10.836 18.932 -5.102 1.00 0.00 C ATOM 566 O ARG A 39 11.494 19.668 -4.366 1.00 0.00 O ATOM 567 CB ARG A 39 8.395 18.909 -4.552 1.00 0.00 C ATOM 568 CG ARG A 39 8.451 20.117 -3.632 1.00 0.00 C ATOM 569 CD ARG A 39 8.972 21.347 -4.358 1.00 0.00 C ATOM 570 NE ARG A 39 9.331 22.418 -3.433 1.00 0.00 N ATOM 571 CZ ARG A 39 8.440 23.154 -2.778 1.00 0.00 C ATOM 572 NH1 ARG A 39 7.143 22.936 -2.947 1.00 0.00 N ATOM 573 NH2 ARG A 39 8.845 24.111 -1.953 1.00 0.00 N ATOM 0 H ARG A 39 9.884 18.293 -2.487 1.00 0.00 H new ATOM 0 HA ARG A 39 9.553 17.225 -5.219 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.179 19.245 -5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.568 18.268 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.456 20.321 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.094 19.897 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.844 21.075 -4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.212 21.707 -5.052 1.00 0.00 H new ATOM 0 HE ARG A 39 10.321 22.612 -3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.828 22.202 -3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.461 23.502 -2.443 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.842 24.282 -1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.160 24.675 -1.451 1.00 0.00 H new ATOM 587 N PRO A 40 11.085 18.826 -6.415 1.00 0.00 N ATOM 588 CA PRO A 40 12.156 19.574 -7.081 1.00 0.00 C ATOM 589 C PRO A 40 11.858 21.068 -7.158 1.00 0.00 C ATOM 590 O PRO A 40 12.719 21.898 -6.865 1.00 0.00 O ATOM 591 CB PRO A 40 12.196 18.964 -8.484 1.00 0.00 C ATOM 592 CG PRO A 40 10.824 18.424 -8.701 1.00 0.00 C ATOM 593 CD PRO A 40 10.340 17.969 -7.352 1.00 0.00 C ATOM 0 HA PRO A 40 13.101 19.500 -6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.450 19.713 -9.234 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.947 18.177 -8.552 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.165 19.187 -9.115 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.838 17.596 -9.410 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.263 18.100 -7.246 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.551 16.913 -7.185 1.00 0.00 H new ATOM 601 N SER A 41 10.635 21.403 -7.554 1.00 0.00 N ATOM 602 CA SER A 41 10.225 22.798 -7.673 1.00 0.00 C ATOM 603 C SER A 41 8.738 22.954 -7.372 1.00 0.00 C ATOM 604 O SER A 41 8.018 21.970 -7.210 1.00 0.00 O ATOM 605 CB SER A 41 10.531 23.323 -9.076 1.00 0.00 C ATOM 606 OG SER A 41 11.864 23.798 -9.164 1.00 0.00 O ATOM 0 H SER A 41 9.910 20.728 -7.798 1.00 0.00 H new ATOM 0 HA SER A 41 10.788 23.381 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.376 22.529 -9.807 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.838 24.126 -9.326 1.00 0.00 H new ATOM 0 HG SER A 41 12.419 23.341 -8.498 1.00 0.00 H new ATOM 612 N GLY A 42 8.283 24.202 -7.299 1.00 0.00 N ATOM 613 CA GLY A 42 6.884 24.466 -7.017 1.00 0.00 C ATOM 614 C GLY A 42 6.694 25.642 -6.080 1.00 0.00 C ATOM 615 O GLY A 42 6.384 25.478 -4.899 1.00 0.00 O ATOM 0 H GLY A 42 8.858 25.034 -7.430 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.359 24.662 -7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.431 23.578 -6.577 1.00 0.00 H new ATOM 619 N PRO A 43 6.882 26.861 -6.606 1.00 0.00 N ATOM 620 CA PRO A 43 6.736 28.093 -5.825 1.00 0.00 C ATOM 621 C PRO A 43 5.284 28.372 -5.450 1.00 0.00 C ATOM 622 O PRO A 43 4.416 28.468 -6.317 1.00 0.00 O ATOM 623 CB PRO A 43 7.262 29.176 -6.769 1.00 0.00 C ATOM 624 CG PRO A 43 7.064 28.617 -8.136 1.00 0.00 C ATOM 625 CD PRO A 43 7.252 27.131 -8.006 1.00 0.00 C ATOM 0 HA PRO A 43 7.270 28.040 -4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.717 30.111 -6.641 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.313 29.391 -6.578 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.069 28.853 -8.514 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.781 29.041 -8.839 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.617 26.583 -8.702 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.281 26.836 -8.214 1.00 0.00 H new ATOM 633 N SER A 44 5.027 28.501 -4.152 1.00 0.00 N ATOM 634 CA SER A 44 3.680 28.766 -3.662 1.00 0.00 C ATOM 635 C SER A 44 3.699 29.832 -2.570 1.00 0.00 C ATOM 636 O SER A 44 4.153 29.583 -1.453 1.00 0.00 O ATOM 637 CB SER A 44 3.047 27.481 -3.126 1.00 0.00 C ATOM 638 OG SER A 44 1.809 27.748 -2.492 1.00 0.00 O ATOM 0 H SER A 44 5.734 28.426 -3.421 1.00 0.00 H new ATOM 0 HA SER A 44 3.083 29.136 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.895 26.778 -3.945 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.726 27.005 -2.419 1.00 0.00 H new ATOM 0 HG SER A 44 1.424 26.910 -2.160 1.00 0.00 H new ATOM 644 N SER A 45 3.202 31.019 -2.902 1.00 0.00 N ATOM 645 CA SER A 45 3.164 32.124 -1.952 1.00 0.00 C ATOM 646 C SER A 45 2.066 31.912 -0.915 1.00 0.00 C ATOM 647 O SER A 45 1.042 31.291 -1.196 1.00 0.00 O ATOM 648 CB SER A 45 2.940 33.448 -2.686 1.00 0.00 C ATOM 649 OG SER A 45 3.511 34.530 -1.971 1.00 0.00 O ATOM 0 H SER A 45 2.820 31.240 -3.822 1.00 0.00 H new ATOM 0 HA SER A 45 4.124 32.160 -1.436 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.379 33.394 -3.682 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.871 33.618 -2.818 1.00 0.00 H new ATOM 0 HG SER A 45 3.356 35.364 -2.461 1.00 0.00 H new ATOM 655 N GLY A 46 2.287 32.434 0.288 1.00 0.00 N ATOM 656 CA GLY A 46 1.308 32.292 1.350 1.00 0.00 C ATOM 657 C GLY A 46 1.862 31.556 2.554 1.00 0.00 C ATOM 658 O GLY A 46 2.770 30.743 2.393 1.00 0.00 O ATOM 0 H GLY A 46 3.127 32.953 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.965 33.280 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.438 31.757 0.969 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.832 2.416 2.006 1.00 0.00 ZN