USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 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 Single : A 1 GLY N :NH3+ -134:sc= 0.0245 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0218 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00497) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.514 X(o=-0.51,f=-0.37) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -81:sc= 0.0434 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.226 K(o=-0.23,f=-4.2!) USER MOD Single : A 32 GLN : amide:sc= -0.429 K(o=-0.43,f=-2.4) USER MOD Single : A 34 SER OG : rot -73:sc= 0.777 USER MOD Single : A 36 THR OG1 : rot 41:sc= 1.16 USER MOD Single : A 39 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000324) USER MOD Single : A 41 SER OG : rot 34:sc= 0.0819 USER MOD Single : A 44 SER OG : rot -59:sc= 0.307 USER MOD Single : A 45 SER OG : rot 40:sc= 0.425 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.016 -2.534 -10.919 1.00 0.00 N ATOM 2 CA GLY A 1 14.300 -1.743 -11.904 1.00 0.00 C ATOM 3 C GLY A 1 13.466 -0.647 -11.272 1.00 0.00 C ATOM 4 O GLY A 1 13.844 -0.084 -10.244 1.00 0.00 O ATOM 0 H1 GLY A 1 16.002 -2.661 -11.225 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.999 -2.044 -10.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.561 -3.464 -10.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.014 -1.298 -12.597 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.653 -2.396 -12.489 1.00 0.00 H new ATOM 8 N SER A 2 12.329 -0.341 -11.888 1.00 0.00 N ATOM 9 CA SER A 2 11.441 0.700 -11.382 1.00 0.00 C ATOM 10 C SER A 2 12.105 2.070 -11.471 1.00 0.00 C ATOM 11 O SER A 2 12.009 2.880 -10.548 1.00 0.00 O ATOM 12 CB SER A 2 11.047 0.404 -9.934 1.00 0.00 C ATOM 13 OG SER A 2 9.832 1.049 -9.594 1.00 0.00 O ATOM 0 H SER A 2 12.001 -0.799 -12.738 1.00 0.00 H new ATOM 0 HA SER A 2 10.543 0.710 -12.000 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.942 -0.672 -9.795 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.839 0.737 -9.263 1.00 0.00 H new ATOM 0 HG SER A 2 9.601 0.843 -8.664 1.00 0.00 H new ATOM 19 N SER A 3 12.780 2.323 -12.587 1.00 0.00 N ATOM 20 CA SER A 3 13.465 3.594 -12.796 1.00 0.00 C ATOM 21 C SER A 3 12.618 4.757 -12.288 1.00 0.00 C ATOM 22 O SER A 3 11.511 4.990 -12.770 1.00 0.00 O ATOM 23 CB SER A 3 13.781 3.789 -14.280 1.00 0.00 C ATOM 24 OG SER A 3 14.155 5.129 -14.550 1.00 0.00 O ATOM 0 H SER A 3 12.868 1.665 -13.361 1.00 0.00 H new ATOM 0 HA SER A 3 14.398 3.573 -12.233 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.587 3.117 -14.575 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.910 3.524 -14.879 1.00 0.00 H new ATOM 0 HG SER A 3 14.353 5.227 -15.505 1.00 0.00 H new ATOM 30 N GLY A 4 13.149 5.484 -11.309 1.00 0.00 N ATOM 31 CA GLY A 4 12.429 6.613 -10.750 1.00 0.00 C ATOM 32 C GLY A 4 13.288 7.860 -10.660 1.00 0.00 C ATOM 33 O GLY A 4 14.515 7.775 -10.617 1.00 0.00 O ATOM 0 H GLY A 4 14.064 5.311 -10.894 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.553 6.822 -11.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.066 6.353 -9.756 1.00 0.00 H new ATOM 37 N SER A 5 12.641 9.021 -10.632 1.00 0.00 N ATOM 38 CA SER A 5 13.354 10.291 -10.552 1.00 0.00 C ATOM 39 C SER A 5 13.035 11.011 -9.246 1.00 0.00 C ATOM 40 O SER A 5 12.068 10.677 -8.560 1.00 0.00 O ATOM 41 CB SER A 5 12.987 11.181 -11.741 1.00 0.00 C ATOM 42 OG SER A 5 11.589 11.403 -11.800 1.00 0.00 O ATOM 0 H SER A 5 11.625 9.109 -10.663 1.00 0.00 H new ATOM 0 HA SER A 5 14.423 10.082 -10.580 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.507 12.136 -11.659 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.323 10.714 -12.666 1.00 0.00 H new ATOM 0 HG SER A 5 11.381 11.976 -12.567 1.00 0.00 H new ATOM 48 N SER A 6 13.855 12.000 -8.907 1.00 0.00 N ATOM 49 CA SER A 6 13.664 12.766 -7.681 1.00 0.00 C ATOM 50 C SER A 6 12.493 13.734 -7.822 1.00 0.00 C ATOM 51 O SER A 6 12.661 14.868 -8.269 1.00 0.00 O ATOM 52 CB SER A 6 14.939 13.537 -7.332 1.00 0.00 C ATOM 53 OG SER A 6 14.700 14.477 -6.299 1.00 0.00 O ATOM 0 H SER A 6 14.659 12.290 -9.464 1.00 0.00 H new ATOM 0 HA SER A 6 13.439 12.066 -6.876 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.716 12.839 -7.020 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.310 14.052 -8.218 1.00 0.00 H new ATOM 0 HG SER A 6 15.530 14.955 -6.093 1.00 0.00 H new ATOM 59 N GLY A 7 11.305 13.277 -7.437 1.00 0.00 N ATOM 60 CA GLY A 7 10.123 14.114 -7.528 1.00 0.00 C ATOM 61 C GLY A 7 8.839 13.317 -7.412 1.00 0.00 C ATOM 62 O GLY A 7 8.787 12.306 -6.712 1.00 0.00 O ATOM 0 H GLY A 7 11.140 12.342 -7.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.153 14.866 -6.740 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.131 14.647 -8.478 1.00 0.00 H new ATOM 66 N THR A 8 7.797 13.775 -8.099 1.00 0.00 N ATOM 67 CA THR A 8 6.505 13.100 -8.068 1.00 0.00 C ATOM 68 C THR A 8 5.605 13.583 -9.200 1.00 0.00 C ATOM 69 O THR A 8 5.801 14.671 -9.741 1.00 0.00 O ATOM 70 CB THR A 8 5.787 13.324 -6.724 1.00 0.00 C ATOM 71 OG1 THR A 8 4.601 12.524 -6.664 1.00 0.00 O ATOM 72 CG2 THR A 8 5.425 14.790 -6.542 1.00 0.00 C ATOM 0 H THR A 8 7.823 14.610 -8.684 1.00 0.00 H new ATOM 0 HA THR A 8 6.701 12.035 -8.193 1.00 0.00 H new ATOM 0 HB THR A 8 6.464 13.031 -5.922 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.151 12.670 -5.806 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.919 14.924 -5.586 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.332 15.394 -6.560 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.764 15.105 -7.350 1.00 0.00 H new ATOM 80 N GLY A 9 4.616 12.768 -9.552 1.00 0.00 N ATOM 81 CA GLY A 9 3.699 13.131 -10.618 1.00 0.00 C ATOM 82 C GLY A 9 2.948 14.414 -10.324 1.00 0.00 C ATOM 83 O GLY A 9 3.485 15.326 -9.694 1.00 0.00 O ATOM 0 H GLY A 9 4.433 11.863 -9.119 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.255 13.244 -11.549 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.985 12.322 -10.770 1.00 0.00 H new ATOM 87 N VAL A 10 1.703 14.488 -10.784 1.00 0.00 N ATOM 88 CA VAL A 10 0.877 15.670 -10.568 1.00 0.00 C ATOM 89 C VAL A 10 -0.249 15.380 -9.583 1.00 0.00 C ATOM 90 O VAL A 10 -1.195 16.158 -9.457 1.00 0.00 O ATOM 91 CB VAL A 10 0.271 16.180 -11.889 1.00 0.00 C ATOM 92 CG1 VAL A 10 -0.933 15.339 -12.283 1.00 0.00 C ATOM 93 CG2 VAL A 10 -0.110 17.648 -11.768 1.00 0.00 C ATOM 0 H VAL A 10 1.244 13.743 -11.309 1.00 0.00 H new ATOM 0 HA VAL A 10 1.528 16.440 -10.155 1.00 0.00 H new ATOM 0 HB VAL A 10 1.022 16.087 -12.674 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.348 15.714 -13.219 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.625 14.301 -12.412 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.690 15.398 -11.501 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.537 17.992 -12.710 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.844 17.769 -10.972 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.778 18.236 -11.535 1.00 0.00 H new ATOM 103 N LYS A 11 -0.142 14.255 -8.884 1.00 0.00 N ATOM 104 CA LYS A 11 -1.151 13.861 -7.907 1.00 0.00 C ATOM 105 C LYS A 11 -0.501 13.456 -6.588 1.00 0.00 C ATOM 106 O LYS A 11 0.574 12.857 -6.556 1.00 0.00 O ATOM 107 CB LYS A 11 -1.992 12.705 -8.450 1.00 0.00 C ATOM 108 CG LYS A 11 -3.207 13.156 -9.243 1.00 0.00 C ATOM 109 CD LYS A 11 -3.730 12.048 -10.142 1.00 0.00 C ATOM 110 CE LYS A 11 -4.914 12.517 -10.973 1.00 0.00 C ATOM 111 NZ LYS A 11 -4.491 13.408 -12.088 1.00 0.00 N ATOM 0 H LYS A 11 0.634 13.599 -8.976 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.799 14.718 -7.724 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.366 12.079 -9.085 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.322 12.084 -7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.994 13.471 -8.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.946 14.024 -9.848 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.933 11.707 -10.803 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.027 11.194 -9.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.438 11.652 -11.379 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.620 13.046 -10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.323 13.679 -12.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.043 14.262 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.811 12.906 -12.694 1.00 0.00 H new ATOM 125 N PRO A 12 -1.168 13.786 -5.472 1.00 0.00 N ATOM 126 CA PRO A 12 -0.675 13.464 -4.130 1.00 0.00 C ATOM 127 C PRO A 12 -0.729 11.968 -3.836 1.00 0.00 C ATOM 128 O PRO A 12 0.252 11.380 -3.381 1.00 0.00 O ATOM 129 CB PRO A 12 -1.631 14.225 -3.208 1.00 0.00 C ATOM 130 CG PRO A 12 -2.885 14.370 -4.000 1.00 0.00 C ATOM 131 CD PRO A 12 -2.456 14.500 -5.435 1.00 0.00 C ATOM 0 HA PRO A 12 0.372 13.741 -4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.808 13.677 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.223 15.197 -2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.535 13.505 -3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.449 15.246 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.183 14.053 -6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.345 15.544 -5.728 1.00 0.00 H new ATOM 139 N TYR A 13 -1.880 11.360 -4.100 1.00 0.00 N ATOM 140 CA TYR A 13 -2.062 9.933 -3.862 1.00 0.00 C ATOM 141 C TYR A 13 -1.451 9.110 -4.992 1.00 0.00 C ATOM 142 O TYR A 13 -1.350 9.572 -6.127 1.00 0.00 O ATOM 143 CB TYR A 13 -3.549 9.603 -3.722 1.00 0.00 C ATOM 144 CG TYR A 13 -4.265 10.459 -2.702 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.129 10.214 -1.341 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.078 11.514 -3.099 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.782 10.993 -0.406 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.734 12.299 -2.171 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.584 12.034 -0.825 1.00 0.00 C ATOM 150 OH TYR A 13 -6.235 12.813 0.103 1.00 0.00 O ATOM 0 H TYR A 13 -2.701 11.833 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.551 9.678 -2.934 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.033 9.726 -4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.655 8.555 -3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.502 9.400 -1.009 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.199 11.724 -4.152 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.665 10.788 0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.361 13.116 -2.497 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.757 13.503 -0.357 1.00 0.00 H new ATOM 160 N GLY A 14 -1.046 7.885 -4.671 1.00 0.00 N ATOM 161 CA GLY A 14 -0.451 7.015 -5.669 1.00 0.00 C ATOM 162 C GLY A 14 -0.471 5.557 -5.254 1.00 0.00 C ATOM 163 O GLY A 14 -0.418 5.242 -4.064 1.00 0.00 O ATOM 0 H GLY A 14 -1.119 7.480 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.987 7.129 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.579 7.324 -5.849 1.00 0.00 H new ATOM 167 N CYS A 15 -0.549 4.665 -6.235 1.00 0.00 N ATOM 168 CA CYS A 15 -0.579 3.232 -5.966 1.00 0.00 C ATOM 169 C CYS A 15 0.836 2.669 -5.863 1.00 0.00 C ATOM 170 O CYS A 15 1.745 3.113 -6.565 1.00 0.00 O ATOM 171 CB CYS A 15 -1.351 2.502 -7.066 1.00 0.00 C ATOM 172 SG CYS A 15 -1.640 0.736 -6.725 1.00 0.00 S ATOM 0 H CYS A 15 -0.593 4.909 -7.224 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.084 3.076 -5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.312 2.995 -7.209 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.802 2.595 -8.003 1.00 0.00 H new ATOM 177 N SER A 16 1.014 1.689 -4.983 1.00 0.00 N ATOM 178 CA SER A 16 2.318 1.067 -4.785 1.00 0.00 C ATOM 179 C SER A 16 2.477 -0.157 -5.681 1.00 0.00 C ATOM 180 O SER A 16 3.504 -0.329 -6.338 1.00 0.00 O ATOM 181 CB SER A 16 2.499 0.668 -3.319 1.00 0.00 C ATOM 182 OG SER A 16 3.870 0.650 -2.961 1.00 0.00 O ATOM 0 H SER A 16 0.272 1.309 -4.396 1.00 0.00 H new ATOM 0 HA SER A 16 3.085 1.794 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.962 1.368 -2.679 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.063 -0.317 -3.150 1.00 0.00 H new ATOM 0 HG SER A 16 3.959 0.394 -2.019 1.00 0.00 H new ATOM 188 N GLN A 17 1.454 -1.006 -5.700 1.00 0.00 N ATOM 189 CA GLN A 17 1.481 -2.215 -6.514 1.00 0.00 C ATOM 190 C GLN A 17 1.765 -1.882 -7.975 1.00 0.00 C ATOM 191 O GLN A 17 2.545 -2.567 -8.638 1.00 0.00 O ATOM 192 CB GLN A 17 0.151 -2.962 -6.398 1.00 0.00 C ATOM 193 CG GLN A 17 -0.070 -3.604 -5.038 1.00 0.00 C ATOM 194 CD GLN A 17 1.157 -4.337 -4.533 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.879 -3.840 -3.668 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.400 -5.527 -5.071 1.00 0.00 N ATOM 0 H GLN A 17 0.597 -0.879 -5.161 1.00 0.00 H new ATOM 0 HA GLN A 17 2.283 -2.854 -6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.665 -2.268 -6.600 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.109 -3.734 -7.166 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.351 -2.835 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.905 -4.302 -5.101 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.775 -5.901 -5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.211 -6.067 -4.770 1.00 0.00 H new ATOM 205 N CYS A 18 1.128 -0.827 -8.471 1.00 0.00 N ATOM 206 CA CYS A 18 1.311 -0.403 -9.854 1.00 0.00 C ATOM 207 C CYS A 18 1.703 1.070 -9.923 1.00 0.00 C ATOM 208 O CYS A 18 1.914 1.716 -8.897 1.00 0.00 O ATOM 209 CB CYS A 18 0.030 -0.640 -10.656 1.00 0.00 C ATOM 210 SG CYS A 18 -1.262 0.615 -10.380 1.00 0.00 S ATOM 0 H CYS A 18 0.480 -0.249 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 18 2.117 -0.996 -10.287 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.278 -0.664 -11.717 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.370 -1.621 -10.400 1.00 0.00 H new ATOM 215 N ALA A 19 1.799 1.594 -11.141 1.00 0.00 N ATOM 216 CA ALA A 19 2.163 2.991 -11.345 1.00 0.00 C ATOM 217 C ALA A 19 0.947 3.824 -11.735 1.00 0.00 C ATOM 218 O ALA A 19 0.753 4.148 -12.907 1.00 0.00 O ATOM 219 CB ALA A 19 3.246 3.104 -12.407 1.00 0.00 C ATOM 0 H ALA A 19 1.630 1.072 -12.001 1.00 0.00 H new ATOM 0 HA ALA A 19 2.550 3.381 -10.404 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.508 4.152 -12.549 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.128 2.549 -12.087 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.879 2.691 -13.347 1.00 0.00 H new ATOM 225 N LYS A 20 0.128 4.167 -10.747 1.00 0.00 N ATOM 226 CA LYS A 20 -1.070 4.963 -10.986 1.00 0.00 C ATOM 227 C LYS A 20 -1.274 5.987 -9.874 1.00 0.00 C ATOM 228 O LYS A 20 -0.778 5.817 -8.760 1.00 0.00 O ATOM 229 CB LYS A 20 -2.298 4.055 -11.089 1.00 0.00 C ATOM 230 CG LYS A 20 -2.347 3.240 -12.369 1.00 0.00 C ATOM 231 CD LYS A 20 -3.729 2.657 -12.607 1.00 0.00 C ATOM 232 CE LYS A 20 -3.777 1.840 -13.889 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.365 0.427 -13.662 1.00 0.00 N ATOM 0 H LYS A 20 0.272 3.906 -9.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.940 5.496 -11.928 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.310 3.377 -10.236 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.198 4.666 -11.023 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.067 3.870 -13.213 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.615 2.434 -12.316 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.010 2.027 -11.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.461 3.463 -12.661 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.788 1.863 -14.296 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.123 2.294 -14.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.411 -0.097 -14.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.391 0.404 -13.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.004 -0.014 -12.971 1.00 0.00 H new ATOM 247 N THR A 21 -2.007 7.052 -10.184 1.00 0.00 N ATOM 248 CA THR A 21 -2.277 8.103 -9.211 1.00 0.00 C ATOM 249 C THR A 21 -3.720 8.585 -9.308 1.00 0.00 C ATOM 250 O THR A 21 -4.345 8.497 -10.365 1.00 0.00 O ATOM 251 CB THR A 21 -1.332 9.305 -9.406 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.279 9.666 -10.791 1.00 0.00 O ATOM 253 CG2 THR A 21 0.068 8.979 -8.908 1.00 0.00 C ATOM 0 H THR A 21 -2.424 7.209 -11.101 1.00 0.00 H new ATOM 0 HA THR A 21 -2.107 7.672 -8.225 1.00 0.00 H new ATOM 0 HB THR A 21 -1.721 10.143 -8.827 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.678 10.431 -10.907 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.717 9.842 -9.056 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.029 8.732 -7.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.463 8.129 -9.464 1.00 0.00 H new ATOM 261 N PHE A 22 -4.244 9.096 -8.198 1.00 0.00 N ATOM 262 CA PHE A 22 -5.614 9.592 -8.158 1.00 0.00 C ATOM 263 C PHE A 22 -5.665 11.006 -7.587 1.00 0.00 C ATOM 264 O PHE A 22 -4.666 11.519 -7.082 1.00 0.00 O ATOM 265 CB PHE A 22 -6.492 8.659 -7.320 1.00 0.00 C ATOM 266 CG PHE A 22 -6.509 7.243 -7.819 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.436 6.839 -8.767 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.598 6.315 -7.341 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.453 5.536 -9.228 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.610 5.011 -7.799 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.540 4.621 -8.743 1.00 0.00 C ATOM 0 H PHE A 22 -3.740 9.177 -7.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.994 9.618 -9.179 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.138 8.668 -6.289 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.512 9.044 -7.310 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.153 7.550 -9.150 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.870 6.614 -6.602 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.180 5.234 -9.967 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.893 4.298 -7.419 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.553 3.602 -9.101 1.00 0.00 H new ATOM 281 N SER A 23 -6.835 11.630 -7.671 1.00 0.00 N ATOM 282 CA SER A 23 -7.016 12.986 -7.167 1.00 0.00 C ATOM 283 C SER A 23 -7.509 12.968 -5.723 1.00 0.00 C ATOM 284 O SER A 23 -7.434 13.974 -5.016 1.00 0.00 O ATOM 285 CB SER A 23 -8.006 13.753 -8.046 1.00 0.00 C ATOM 286 OG SER A 23 -9.009 12.891 -8.555 1.00 0.00 O ATOM 0 H SER A 23 -7.672 11.218 -8.083 1.00 0.00 H new ATOM 0 HA SER A 23 -6.050 13.489 -7.197 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.468 14.552 -7.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.474 14.225 -8.872 1.00 0.00 H new ATOM 0 HG SER A 23 -8.663 12.411 -9.336 1.00 0.00 H new ATOM 292 N LEU A 24 -8.015 11.818 -5.292 1.00 0.00 N ATOM 293 CA LEU A 24 -8.521 11.666 -3.933 1.00 0.00 C ATOM 294 C LEU A 24 -8.006 10.378 -3.300 1.00 0.00 C ATOM 295 O LEU A 24 -7.379 9.553 -3.966 1.00 0.00 O ATOM 296 CB LEU A 24 -10.051 11.671 -3.934 1.00 0.00 C ATOM 297 CG LEU A 24 -10.718 12.866 -4.616 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.067 12.467 -5.193 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.875 14.020 -3.636 1.00 0.00 C ATOM 0 H LEU A 24 -8.086 10.977 -5.865 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.161 12.508 -3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.397 10.760 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.395 11.629 -2.901 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.079 13.196 -5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.527 13.330 -5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.928 11.673 -5.927 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.715 12.111 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.351 14.862 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.492 13.702 -2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.894 14.323 -3.271 1.00 0.00 H new ATOM 311 N LYS A 25 -8.276 10.209 -2.010 1.00 0.00 N ATOM 312 CA LYS A 25 -7.843 9.019 -1.286 1.00 0.00 C ATOM 313 C LYS A 25 -8.793 7.853 -1.539 1.00 0.00 C ATOM 314 O LYS A 25 -8.362 6.710 -1.686 1.00 0.00 O ATOM 315 CB LYS A 25 -7.764 9.310 0.214 1.00 0.00 C ATOM 316 CG LYS A 25 -7.545 8.070 1.064 1.00 0.00 C ATOM 317 CD LYS A 25 -6.066 7.781 1.257 1.00 0.00 C ATOM 318 CE LYS A 25 -5.821 6.934 2.496 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.369 6.809 2.804 1.00 0.00 N ATOM 0 H LYS A 25 -8.793 10.882 -1.444 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.853 8.744 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.952 10.013 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.686 9.798 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.020 8.205 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.025 7.214 0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.678 7.265 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.519 8.720 1.343 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.336 7.379 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.248 5.942 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.244 6.225 3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.881 6.362 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.967 7.754 2.970 1.00 0.00 H new ATOM 333 N SER A 26 -10.088 8.151 -1.591 1.00 0.00 N ATOM 334 CA SER A 26 -11.099 7.126 -1.824 1.00 0.00 C ATOM 335 C SER A 26 -10.830 6.385 -3.130 1.00 0.00 C ATOM 336 O SER A 26 -10.891 5.157 -3.182 1.00 0.00 O ATOM 337 CB SER A 26 -12.493 7.755 -1.859 1.00 0.00 C ATOM 338 OG SER A 26 -13.478 6.837 -1.415 1.00 0.00 O ATOM 0 H SER A 26 -10.461 9.093 -1.475 1.00 0.00 H new ATOM 0 HA SER A 26 -11.051 6.410 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.510 8.644 -1.229 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.724 8.079 -2.874 1.00 0.00 H new ATOM 0 HG SER A 26 -14.360 7.263 -1.445 1.00 0.00 H new ATOM 344 N GLN A 27 -10.532 7.141 -4.182 1.00 0.00 N ATOM 345 CA GLN A 27 -10.255 6.556 -5.488 1.00 0.00 C ATOM 346 C GLN A 27 -9.201 5.459 -5.381 1.00 0.00 C ATOM 347 O GLN A 27 -9.407 4.337 -5.845 1.00 0.00 O ATOM 348 CB GLN A 27 -9.786 7.636 -6.465 1.00 0.00 C ATOM 349 CG GLN A 27 -10.826 8.715 -6.724 1.00 0.00 C ATOM 350 CD GLN A 27 -10.633 9.402 -8.061 1.00 0.00 C ATOM 351 OE1 GLN A 27 -9.517 9.481 -8.577 1.00 0.00 O ATOM 352 NE2 GLN A 27 -11.722 9.906 -8.631 1.00 0.00 N ATOM 0 H GLN A 27 -10.476 8.159 -4.155 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.178 6.113 -5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.882 8.101 -6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.518 7.167 -7.412 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.821 8.271 -6.688 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.779 9.458 -5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.627 9.818 -8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.653 10.381 -9.531 1.00 0.00 H new ATOM 361 N LEU A 28 -8.070 5.790 -4.766 1.00 0.00 N ATOM 362 CA LEU A 28 -6.982 4.833 -4.598 1.00 0.00 C ATOM 363 C LEU A 28 -7.460 3.593 -3.850 1.00 0.00 C ATOM 364 O LEU A 28 -7.306 2.469 -4.329 1.00 0.00 O ATOM 365 CB LEU A 28 -5.819 5.481 -3.845 1.00 0.00 C ATOM 366 CG LEU A 28 -4.632 4.569 -3.531 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.709 4.460 -4.734 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.872 5.083 -2.317 1.00 0.00 C ATOM 0 H LEU A 28 -7.883 6.714 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.641 4.529 -5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.458 6.325 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.200 5.885 -2.907 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.013 3.574 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.871 3.807 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.259 4.045 -5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.334 5.449 -4.996 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.031 4.422 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.502 6.088 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.538 5.107 -1.454 1.00 0.00 H new ATOM 380 N ILE A 29 -8.040 3.804 -2.673 1.00 0.00 N ATOM 381 CA ILE A 29 -8.543 2.704 -1.861 1.00 0.00 C ATOM 382 C ILE A 29 -9.371 1.736 -2.699 1.00 0.00 C ATOM 383 O ILE A 29 -9.182 0.521 -2.631 1.00 0.00 O ATOM 384 CB ILE A 29 -9.401 3.215 -0.689 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.568 4.113 0.228 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.983 2.046 0.091 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.402 5.018 1.108 1.00 0.00 C ATOM 0 H ILE A 29 -8.173 4.727 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.673 2.183 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.225 3.804 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.936 3.488 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.903 4.725 -0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.587 2.424 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.607 1.443 -0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.173 1.432 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.746 5.626 1.731 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.015 5.669 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.048 4.413 1.744 1.00 0.00 H new ATOM 399 N VAL A 30 -10.289 2.282 -3.490 1.00 0.00 N ATOM 400 CA VAL A 30 -11.145 1.468 -4.344 1.00 0.00 C ATOM 401 C VAL A 30 -10.321 0.673 -5.351 1.00 0.00 C ATOM 402 O VAL A 30 -10.496 -0.537 -5.495 1.00 0.00 O ATOM 403 CB VAL A 30 -12.167 2.334 -5.103 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.962 1.485 -6.085 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.094 3.043 -4.127 1.00 0.00 C ATOM 0 H VAL A 30 -10.459 3.286 -3.557 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.679 0.778 -3.691 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.625 3.091 -5.670 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.679 2.114 -6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.282 1.028 -6.804 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.495 0.704 -5.543 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.810 3.651 -4.681 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.630 2.304 -3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.508 3.684 -3.468 1.00 0.00 H new ATOM 415 N HIS A 31 -9.421 1.362 -6.045 1.00 0.00 N ATOM 416 CA HIS A 31 -8.567 0.720 -7.038 1.00 0.00 C ATOM 417 C HIS A 31 -7.765 -0.417 -6.413 1.00 0.00 C ATOM 418 O HIS A 31 -7.791 -1.547 -6.899 1.00 0.00 O ATOM 419 CB HIS A 31 -7.620 1.744 -7.665 1.00 0.00 C ATOM 420 CG HIS A 31 -6.447 1.126 -8.364 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.483 0.727 -9.683 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.201 0.841 -7.919 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.309 0.221 -10.019 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.514 0.279 -8.966 1.00 0.00 N ATOM 0 H HIS A 31 -9.264 2.364 -5.938 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.207 0.303 -7.816 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.177 2.354 -8.377 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.257 2.415 -6.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.289 0.809 -10.303 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.819 1.022 -6.925 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.045 -0.173 -10.989 1.00 0.00 H new ATOM 432 N GLN A 32 -7.054 -0.109 -5.333 1.00 0.00 N ATOM 433 CA GLN A 32 -6.243 -1.105 -4.643 1.00 0.00 C ATOM 434 C GLN A 32 -6.903 -2.479 -4.701 1.00 0.00 C ATOM 435 O GLN A 32 -6.238 -3.488 -4.935 1.00 0.00 O ATOM 436 CB GLN A 32 -6.023 -0.693 -3.186 1.00 0.00 C ATOM 437 CG GLN A 32 -5.043 0.457 -3.020 1.00 0.00 C ATOM 438 CD GLN A 32 -4.986 0.975 -1.597 1.00 0.00 C ATOM 439 OE1 GLN A 32 -5.911 0.766 -0.810 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.897 1.654 -1.256 1.00 0.00 N ATOM 0 H GLN A 32 -7.023 0.822 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.278 -1.164 -5.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.980 -0.409 -2.749 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.659 -1.554 -2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.049 0.129 -3.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.327 1.271 -3.688 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.155 1.804 -1.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.803 2.026 -0.311 1.00 0.00 H new ATOM 449 N ARG A 33 -8.214 -2.509 -4.486 1.00 0.00 N ATOM 450 CA ARG A 33 -8.964 -3.760 -4.513 1.00 0.00 C ATOM 451 C ARG A 33 -8.586 -4.594 -5.733 1.00 0.00 C ATOM 452 O ARG A 33 -8.293 -5.784 -5.618 1.00 0.00 O ATOM 453 CB ARG A 33 -10.467 -3.478 -4.521 1.00 0.00 C ATOM 454 CG ARG A 33 -10.915 -2.531 -3.419 1.00 0.00 C ATOM 455 CD ARG A 33 -12.422 -2.325 -3.440 1.00 0.00 C ATOM 456 NE ARG A 33 -12.876 -1.731 -4.694 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.194 -2.442 -5.771 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.108 -3.764 -5.746 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.599 -1.828 -6.876 1.00 0.00 N ATOM 0 H ARG A 33 -8.779 -1.682 -4.291 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.712 -4.325 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.744 -3.055 -5.487 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.005 -4.420 -4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.615 -2.930 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.414 -1.570 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.921 -3.283 -3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.712 -1.682 -2.609 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.953 -0.715 -4.746 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.797 -4.239 -4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.353 -4.307 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.666 -0.810 -6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.843 -2.374 -7.702 1.00 0.00 H new ATOM 473 N SER A 34 -8.594 -3.962 -6.902 1.00 0.00 N ATOM 474 CA SER A 34 -8.256 -4.646 -8.145 1.00 0.00 C ATOM 475 C SER A 34 -7.039 -5.546 -7.955 1.00 0.00 C ATOM 476 O SER A 34 -6.989 -6.661 -8.476 1.00 0.00 O ATOM 477 CB SER A 34 -7.985 -3.629 -9.255 1.00 0.00 C ATOM 478 OG SER A 34 -6.741 -2.981 -9.060 1.00 0.00 O ATOM 0 H SER A 34 -8.831 -2.976 -7.015 1.00 0.00 H new ATOM 0 HA SER A 34 -9.105 -5.267 -8.432 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.989 -4.132 -10.222 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.785 -2.889 -9.277 1.00 0.00 H new ATOM 0 HG SER A 34 -6.814 -2.350 -8.314 1.00 0.00 H new ATOM 484 N HIS A 35 -6.057 -5.053 -7.206 1.00 0.00 N ATOM 485 CA HIS A 35 -4.839 -5.812 -6.947 1.00 0.00 C ATOM 486 C HIS A 35 -5.132 -7.030 -6.077 1.00 0.00 C ATOM 487 O HIS A 35 -4.956 -8.171 -6.507 1.00 0.00 O ATOM 488 CB HIS A 35 -3.796 -4.925 -6.267 1.00 0.00 C ATOM 489 CG HIS A 35 -3.114 -3.976 -7.204 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.146 -4.370 -8.102 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.268 -2.642 -7.380 1.00 0.00 C ATOM 492 CE1 HIS A 35 -1.731 -3.321 -8.789 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.397 -2.260 -8.370 1.00 0.00 N ATOM 0 H HIS A 35 -6.081 -4.132 -6.768 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.445 -6.157 -7.903 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.278 -4.355 -5.473 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.045 -5.558 -5.794 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.803 -5.324 -8.218 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.949 -1.999 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.976 -3.329 -9.561 1.00 0.00 H new ATOM 501 N THR A 36 -5.581 -6.782 -4.850 1.00 0.00 N ATOM 502 CA THR A 36 -5.897 -7.858 -3.919 1.00 0.00 C ATOM 503 C THR A 36 -6.946 -8.798 -4.501 1.00 0.00 C ATOM 504 O THR A 36 -8.146 -8.592 -4.324 1.00 0.00 O ATOM 505 CB THR A 36 -6.408 -7.306 -2.575 1.00 0.00 C ATOM 506 OG1 THR A 36 -7.639 -6.601 -2.771 1.00 0.00 O ATOM 507 CG2 THR A 36 -5.381 -6.377 -1.946 1.00 0.00 C ATOM 0 H THR A 36 -5.734 -5.845 -4.478 1.00 0.00 H new ATOM 0 HA THR A 36 -4.973 -8.410 -3.749 1.00 0.00 H new ATOM 0 HB THR A 36 -6.574 -8.147 -1.902 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.200 -7.092 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.764 -6.000 -0.998 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.455 -6.924 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.187 -5.541 -2.618 1.00 0.00 H new ATOM 515 N GLY A 37 -6.486 -9.833 -5.198 1.00 0.00 N ATOM 516 CA GLY A 37 -7.398 -10.791 -5.795 1.00 0.00 C ATOM 517 C GLY A 37 -6.903 -12.218 -5.673 1.00 0.00 C ATOM 518 O GLY A 37 -7.358 -12.970 -4.812 1.00 0.00 O ATOM 0 H GLY A 37 -5.497 -10.025 -5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.373 -10.706 -5.316 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.538 -10.547 -6.848 1.00 0.00 H new ATOM 522 N VAL A 38 -5.967 -12.594 -6.540 1.00 0.00 N ATOM 523 CA VAL A 38 -5.409 -13.941 -6.527 1.00 0.00 C ATOM 524 C VAL A 38 -4.212 -14.030 -5.587 1.00 0.00 C ATOM 525 O VAL A 38 -3.739 -15.121 -5.268 1.00 0.00 O ATOM 526 CB VAL A 38 -4.976 -14.383 -7.937 1.00 0.00 C ATOM 527 CG1 VAL A 38 -3.906 -13.450 -8.484 1.00 0.00 C ATOM 528 CG2 VAL A 38 -4.481 -15.821 -7.915 1.00 0.00 C ATOM 0 H VAL A 38 -5.580 -11.984 -7.260 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.196 -14.607 -6.172 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.841 -14.331 -8.598 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.612 -13.778 -9.481 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.301 -12.435 -8.537 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.037 -13.467 -7.826 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.179 -16.117 -8.920 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.628 -15.902 -7.241 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.281 -16.476 -7.569 1.00 0.00 H new ATOM 538 N LYS A 39 -3.725 -12.875 -5.147 1.00 0.00 N ATOM 539 CA LYS A 39 -2.582 -12.821 -4.242 1.00 0.00 C ATOM 540 C LYS A 39 -2.910 -13.493 -2.912 1.00 0.00 C ATOM 541 O LYS A 39 -4.043 -13.453 -2.432 1.00 0.00 O ATOM 542 CB LYS A 39 -2.163 -11.369 -4.003 1.00 0.00 C ATOM 543 CG LYS A 39 -1.537 -10.709 -5.219 1.00 0.00 C ATOM 544 CD LYS A 39 -0.855 -9.401 -4.854 1.00 0.00 C ATOM 545 CE LYS A 39 0.095 -8.942 -5.950 1.00 0.00 C ATOM 546 NZ LYS A 39 1.385 -9.685 -5.912 1.00 0.00 N ATOM 0 H LYS A 39 -4.104 -11.963 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.756 -13.359 -4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.036 -10.793 -3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.453 -11.336 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.811 -11.386 -5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.306 -10.523 -5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.609 -8.633 -4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.304 -9.525 -3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.377 -9.083 -6.922 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.287 -7.875 -5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.011 -9.332 -6.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.840 -9.544 -4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.206 -10.699 -6.059 1.00 0.00 H new ATOM 560 N PRO A 40 -1.896 -14.123 -2.301 1.00 0.00 N ATOM 561 CA PRO A 40 -2.051 -14.813 -1.017 1.00 0.00 C ATOM 562 C PRO A 40 -2.275 -13.844 0.139 1.00 0.00 C ATOM 563 O PRO A 40 -2.375 -14.254 1.295 1.00 0.00 O ATOM 564 CB PRO A 40 -0.721 -15.551 -0.847 1.00 0.00 C ATOM 565 CG PRO A 40 0.255 -14.762 -1.651 1.00 0.00 C ATOM 566 CD PRO A 40 -0.519 -14.210 -2.816 1.00 0.00 C ATOM 0 HA PRO A 40 -2.921 -15.469 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.425 -15.597 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.790 -16.578 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.691 -13.959 -1.057 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.078 -15.390 -1.992 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.142 -13.234 -3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.456 -14.864 -3.686 1.00 0.00 H new ATOM 574 N SER A 41 -2.352 -12.556 -0.182 1.00 0.00 N ATOM 575 CA SER A 41 -2.560 -11.528 0.831 1.00 0.00 C ATOM 576 C SER A 41 -3.463 -12.041 1.949 1.00 0.00 C ATOM 577 O SER A 41 -4.529 -12.599 1.694 1.00 0.00 O ATOM 578 CB SER A 41 -3.173 -10.276 0.199 1.00 0.00 C ATOM 579 OG SER A 41 -4.465 -10.546 -0.316 1.00 0.00 O ATOM 0 H SER A 41 -2.274 -12.200 -1.135 1.00 0.00 H new ATOM 0 HA SER A 41 -1.590 -11.273 1.259 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.233 -9.481 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.527 -9.915 -0.601 1.00 0.00 H new ATOM 0 HG SER A 41 -4.910 -11.212 0.249 1.00 0.00 H new ATOM 585 N GLY A 42 -3.026 -11.847 3.190 1.00 0.00 N ATOM 586 CA GLY A 42 -3.806 -12.295 4.329 1.00 0.00 C ATOM 587 C GLY A 42 -5.084 -11.500 4.507 1.00 0.00 C ATOM 588 O GLY A 42 -5.562 -10.838 3.585 1.00 0.00 O ATOM 0 H GLY A 42 -2.146 -11.388 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.052 -13.349 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.203 -12.214 5.233 1.00 0.00 H new ATOM 592 N PRO A 43 -5.660 -11.560 5.716 1.00 0.00 N ATOM 593 CA PRO A 43 -6.899 -10.846 6.040 1.00 0.00 C ATOM 594 C PRO A 43 -6.698 -9.336 6.102 1.00 0.00 C ATOM 595 O PRO A 43 -7.661 -8.576 6.212 1.00 0.00 O ATOM 596 CB PRO A 43 -7.273 -11.393 7.420 1.00 0.00 C ATOM 597 CG PRO A 43 -5.982 -11.842 8.012 1.00 0.00 C ATOM 598 CD PRO A 43 -5.145 -12.329 6.862 1.00 0.00 C ATOM 0 HA PRO A 43 -7.668 -10.999 5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.745 -10.627 8.035 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.980 -12.218 7.340 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.487 -11.024 8.535 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.143 -12.636 8.741 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.084 -12.140 7.029 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.258 -13.402 6.709 1.00 0.00 H new ATOM 606 N SER A 44 -5.442 -8.907 6.031 1.00 0.00 N ATOM 607 CA SER A 44 -5.116 -7.486 6.082 1.00 0.00 C ATOM 608 C SER A 44 -5.428 -6.907 7.459 1.00 0.00 C ATOM 609 O SER A 44 -6.078 -5.868 7.574 1.00 0.00 O ATOM 610 CB SER A 44 -5.892 -6.724 5.007 1.00 0.00 C ATOM 611 OG SER A 44 -5.449 -5.381 4.915 1.00 0.00 O ATOM 0 H SER A 44 -4.634 -9.522 5.938 1.00 0.00 H new ATOM 0 HA SER A 44 -4.048 -7.376 5.894 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.766 -7.219 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.957 -6.744 5.239 1.00 0.00 H new ATOM 0 HG SER A 44 -5.567 -4.938 5.781 1.00 0.00 H new ATOM 617 N SER A 45 -4.960 -7.587 8.500 1.00 0.00 N ATOM 618 CA SER A 45 -5.192 -7.143 9.870 1.00 0.00 C ATOM 619 C SER A 45 -4.897 -5.654 10.015 1.00 0.00 C ATOM 620 O SER A 45 -3.763 -5.213 9.831 1.00 0.00 O ATOM 621 CB SER A 45 -4.323 -7.944 10.842 1.00 0.00 C ATOM 622 OG SER A 45 -2.948 -7.809 10.527 1.00 0.00 O ATOM 0 H SER A 45 -4.418 -8.447 8.422 1.00 0.00 H new ATOM 0 HA SER A 45 -6.242 -7.313 10.108 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.501 -7.601 11.861 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.606 -8.996 10.806 1.00 0.00 H new ATOM 0 HG SER A 45 -2.761 -6.882 10.269 1.00 0.00 H new ATOM 628 N GLY A 46 -5.928 -4.882 10.347 1.00 0.00 N ATOM 629 CA GLY A 46 -5.759 -3.450 10.512 1.00 0.00 C ATOM 630 C GLY A 46 -6.423 -2.929 11.772 1.00 0.00 C ATOM 631 O GLY A 46 -5.787 -2.191 12.522 1.00 0.00 O ATOM 0 H GLY A 46 -6.876 -5.223 10.504 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.695 -3.214 10.541 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.176 -2.936 9.646 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.555 -0.236 -8.652 1.00 0.00 ZN