USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 330 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 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0705 (180deg=0) USER MOD Single : A 2 SER OG : rot 39:sc= 0.288 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00485 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0204 X(o=-0.02,f=-0.0032) USER MOD Single : A 10 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.058) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= 0.978 (180deg=-0.889!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00513) USER MOD Single : A 29 GLN : amide:sc= -0.567 K(o=-0.57,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.96 K(o=-0.96,f=-4.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 27:sc= 0.148 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 1.19 (180deg=1.07) USER MOD Single : A 39 THR OG1 : rot -170:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 33:sc= 0.0365 USER MOD Single : A 49 SER OG : rot 180:sc= -0.0793 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.697 21.413 3.961 1.00 0.00 N ATOM 2 CA GLY A 1 -21.620 20.589 4.479 1.00 0.00 C ATOM 3 C GLY A 1 -20.708 21.351 5.419 1.00 0.00 C ATOM 4 O GLY A 1 -20.738 22.581 5.463 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.607 21.061 4.321 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.560 22.397 4.268 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.697 21.372 2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.042 19.732 5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.034 20.197 3.647 1.00 0.00 H new ATOM 8 N SER A 2 -19.896 20.620 6.175 1.00 0.00 N ATOM 9 CA SER A 2 -18.974 21.235 7.124 1.00 0.00 C ATOM 10 C SER A 2 -17.940 20.223 7.609 1.00 0.00 C ATOM 11 O SER A 2 -18.283 19.222 8.239 1.00 0.00 O ATOM 12 CB SER A 2 -19.743 21.808 8.315 1.00 0.00 C ATOM 13 OG SER A 2 -20.586 20.829 8.897 1.00 0.00 O ATOM 0 H SER A 2 -19.857 19.601 6.149 1.00 0.00 H new ATOM 0 HA SER A 2 -18.452 22.045 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.040 22.178 9.062 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.340 22.660 7.990 1.00 0.00 H new ATOM 0 HG SER A 2 -20.127 19.963 8.901 1.00 0.00 H new ATOM 19 N SER A 3 -16.673 20.492 7.311 1.00 0.00 N ATOM 20 CA SER A 3 -15.588 19.605 7.714 1.00 0.00 C ATOM 21 C SER A 3 -14.480 20.385 8.416 1.00 0.00 C ATOM 22 O SER A 3 -13.646 21.016 7.769 1.00 0.00 O ATOM 23 CB SER A 3 -15.020 18.874 6.496 1.00 0.00 C ATOM 24 OG SER A 3 -13.944 18.028 6.864 1.00 0.00 O ATOM 0 H SER A 3 -16.373 21.317 6.792 1.00 0.00 H new ATOM 0 HA SER A 3 -15.991 18.873 8.413 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.805 18.284 6.023 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.679 19.601 5.758 1.00 0.00 H new ATOM 0 HG SER A 3 -13.600 17.571 6.068 1.00 0.00 H new ATOM 30 N GLY A 4 -14.480 20.336 9.744 1.00 0.00 N ATOM 31 CA GLY A 4 -13.472 21.041 10.513 1.00 0.00 C ATOM 32 C GLY A 4 -12.517 20.099 11.219 1.00 0.00 C ATOM 33 O GLY A 4 -12.393 20.133 12.444 1.00 0.00 O ATOM 0 H GLY A 4 -15.161 19.820 10.302 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.907 21.697 9.851 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.961 21.677 11.250 1.00 0.00 H new ATOM 37 N SER A 5 -11.841 19.254 10.447 1.00 0.00 N ATOM 38 CA SER A 5 -10.898 18.294 11.007 1.00 0.00 C ATOM 39 C SER A 5 -9.480 18.577 10.518 1.00 0.00 C ATOM 40 O SER A 5 -9.284 19.151 9.447 1.00 0.00 O ATOM 41 CB SER A 5 -11.304 16.868 10.630 1.00 0.00 C ATOM 42 OG SER A 5 -10.328 15.932 11.055 1.00 0.00 O ATOM 0 H SER A 5 -11.929 19.215 9.432 1.00 0.00 H new ATOM 0 HA SER A 5 -10.917 18.395 12.092 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.265 16.628 11.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.435 16.797 9.550 1.00 0.00 H new ATOM 0 HG SER A 5 -10.611 15.028 10.804 1.00 0.00 H new ATOM 48 N SER A 6 -8.495 18.172 11.313 1.00 0.00 N ATOM 49 CA SER A 6 -7.095 18.385 10.964 1.00 0.00 C ATOM 50 C SER A 6 -6.522 17.166 10.248 1.00 0.00 C ATOM 51 O SER A 6 -5.991 17.274 9.143 1.00 0.00 O ATOM 52 CB SER A 6 -6.275 18.685 12.220 1.00 0.00 C ATOM 53 OG SER A 6 -6.624 19.945 12.768 1.00 0.00 O ATOM 0 H SER A 6 -8.640 17.695 12.203 1.00 0.00 H new ATOM 0 HA SER A 6 -7.040 19.240 10.290 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.441 17.904 12.962 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.213 18.673 11.976 1.00 0.00 H new ATOM 0 HG SER A 6 -6.087 20.113 13.571 1.00 0.00 H new ATOM 59 N GLY A 7 -6.633 16.006 10.887 1.00 0.00 N ATOM 60 CA GLY A 7 -6.121 14.782 10.297 1.00 0.00 C ATOM 61 C GLY A 7 -7.202 13.737 10.103 1.00 0.00 C ATOM 62 O GLY A 7 -7.838 13.306 11.064 1.00 0.00 O ATOM 0 H GLY A 7 -7.068 15.891 11.802 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.663 15.010 9.334 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.336 14.375 10.935 1.00 0.00 H new ATOM 66 N ASN A 8 -7.410 13.327 8.856 1.00 0.00 N ATOM 67 CA ASN A 8 -8.422 12.327 8.540 1.00 0.00 C ATOM 68 C ASN A 8 -7.937 10.927 8.906 1.00 0.00 C ATOM 69 O ASN A 8 -6.757 10.601 8.784 1.00 0.00 O ATOM 70 CB ASN A 8 -8.777 12.383 7.053 1.00 0.00 C ATOM 71 CG ASN A 8 -7.841 11.545 6.203 1.00 0.00 C ATOM 72 OD1 ASN A 8 -8.178 10.431 5.801 1.00 0.00 O ATOM 73 ND2 ASN A 8 -6.657 12.078 5.925 1.00 0.00 N ATOM 0 H ASN A 8 -6.891 13.672 8.048 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.312 12.549 9.128 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.800 12.035 6.913 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.743 13.418 6.713 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.985 11.561 5.358 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.419 13.005 6.279 1.00 0.00 H new ATOM 80 N PRO A 9 -8.870 10.078 9.364 1.00 0.00 N ATOM 81 CA PRO A 9 -8.562 8.700 9.756 1.00 0.00 C ATOM 82 C PRO A 9 -8.210 7.822 8.560 1.00 0.00 C ATOM 83 O PRO A 9 -8.907 7.832 7.544 1.00 0.00 O ATOM 84 CB PRO A 9 -9.860 8.219 10.410 1.00 0.00 C ATOM 85 CG PRO A 9 -10.927 9.060 9.798 1.00 0.00 C ATOM 86 CD PRO A 9 -10.298 10.400 9.534 1.00 0.00 C ATOM 0 HA PRO A 9 -7.693 8.647 10.412 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.031 7.160 10.217 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.828 8.345 11.492 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.295 8.613 8.874 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.781 9.155 10.468 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.713 10.870 8.643 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.459 11.090 10.362 1.00 0.00 H new ATOM 94 N HIS A 10 -7.127 7.063 8.687 1.00 0.00 N ATOM 95 CA HIS A 10 -6.685 6.178 7.616 1.00 0.00 C ATOM 96 C HIS A 10 -7.604 4.966 7.497 1.00 0.00 C ATOM 97 O HIS A 10 -7.923 4.315 8.493 1.00 0.00 O ATOM 98 CB HIS A 10 -5.247 5.719 7.866 1.00 0.00 C ATOM 99 CG HIS A 10 -4.341 6.816 8.332 1.00 0.00 C ATOM 100 ND1 HIS A 10 -3.861 6.900 9.622 1.00 0.00 N ATOM 101 CD2 HIS A 10 -3.825 7.879 7.670 1.00 0.00 C ATOM 102 CE1 HIS A 10 -3.091 7.967 9.735 1.00 0.00 C ATOM 103 NE2 HIS A 10 -3.052 8.578 8.565 1.00 0.00 N ATOM 0 H HIS A 10 -6.539 7.043 9.521 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.724 6.735 6.680 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.253 4.923 8.610 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.845 5.293 6.947 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.990 8.130 6.633 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.580 8.286 10.632 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.532 9.431 8.359 1.00 0.00 H new ATOM 111 N LEU A 11 -8.028 4.669 6.273 1.00 0.00 N ATOM 112 CA LEU A 11 -8.912 3.535 6.024 1.00 0.00 C ATOM 113 C LEU A 11 -8.809 3.074 4.574 1.00 0.00 C ATOM 114 O LEU A 11 -8.747 3.889 3.654 1.00 0.00 O ATOM 115 CB LEU A 11 -10.359 3.911 6.349 1.00 0.00 C ATOM 116 CG LEU A 11 -11.435 3.229 5.506 1.00 0.00 C ATOM 117 CD1 LEU A 11 -12.700 3.018 6.323 1.00 0.00 C ATOM 118 CD2 LEU A 11 -11.735 4.048 4.259 1.00 0.00 C ATOM 0 H LEU A 11 -7.774 5.197 5.438 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.602 2.714 6.671 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.547 3.680 7.398 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.467 4.990 6.236 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.061 2.254 5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.455 2.531 5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.476 2.390 7.185 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.077 3.982 6.665 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.504 3.547 3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.088 5.037 4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.828 4.147 3.662 1.00 0.00 H new ATOM 130 N LEU A 12 -8.794 1.760 4.377 1.00 0.00 N ATOM 131 CA LEU A 12 -8.701 1.187 3.039 1.00 0.00 C ATOM 132 C LEU A 12 -7.580 1.846 2.242 1.00 0.00 C ATOM 133 O LEU A 12 -7.747 2.169 1.066 1.00 0.00 O ATOM 134 CB LEU A 12 -10.031 1.349 2.300 1.00 0.00 C ATOM 135 CG LEU A 12 -11.176 0.455 2.775 1.00 0.00 C ATOM 136 CD1 LEU A 12 -12.519 1.085 2.439 1.00 0.00 C ATOM 137 CD2 LEU A 12 -11.064 -0.930 2.155 1.00 0.00 C ATOM 0 H LEU A 12 -8.845 1.071 5.128 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.475 0.125 3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.348 2.388 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.861 1.156 1.241 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.107 0.352 3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.323 0.435 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.600 2.054 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.599 1.218 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.887 -1.553 2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.107 -0.847 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.117 -1.384 2.447 1.00 0.00 H new ATOM 149 N VAL A 13 -6.436 2.041 2.890 1.00 0.00 N ATOM 150 CA VAL A 13 -5.285 2.658 2.241 1.00 0.00 C ATOM 151 C VAL A 13 -4.202 1.626 1.947 1.00 0.00 C ATOM 152 O VAL A 13 -3.904 0.767 2.777 1.00 0.00 O ATOM 153 CB VAL A 13 -4.686 3.781 3.109 1.00 0.00 C ATOM 154 CG1 VAL A 13 -5.577 5.013 3.075 1.00 0.00 C ATOM 155 CG2 VAL A 13 -4.482 3.300 4.537 1.00 0.00 C ATOM 0 H VAL A 13 -6.281 1.781 3.864 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.641 3.085 1.303 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.713 4.053 2.700 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.139 5.796 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.667 5.369 2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.565 4.758 3.458 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.058 4.106 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.440 2.999 4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.801 2.449 4.540 1.00 0.00 H new ATOM 165 N LYS A 14 -3.613 1.717 0.759 1.00 0.00 N ATOM 166 CA LYS A 14 -2.560 0.794 0.353 1.00 0.00 C ATOM 167 C LYS A 14 -1.358 1.549 -0.201 1.00 0.00 C ATOM 168 O LYS A 14 -0.318 1.647 0.451 1.00 0.00 O ATOM 169 CB LYS A 14 -3.089 -0.186 -0.696 1.00 0.00 C ATOM 170 CG LYS A 14 -4.329 -0.943 -0.252 1.00 0.00 C ATOM 171 CD LYS A 14 -5.217 -1.300 -1.432 1.00 0.00 C ATOM 172 CE LYS A 14 -6.234 -0.204 -1.716 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.598 -0.145 -3.159 1.00 0.00 N ATOM 0 H LYS A 14 -3.848 2.422 0.060 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.241 0.236 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.316 0.362 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.304 -0.902 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.033 -1.853 0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.892 -0.337 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.601 -1.464 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.737 -2.236 -1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.131 -0.378 -1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.827 0.758 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.764 0.844 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.822 -0.538 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.463 -0.700 -3.322 1.00 0.00 H new ATOM 187 N TYR A 15 -1.504 2.082 -1.410 1.00 0.00 N ATOM 188 CA TYR A 15 -0.430 2.829 -2.052 1.00 0.00 C ATOM 189 C TYR A 15 -0.901 3.436 -3.370 1.00 0.00 C ATOM 190 O TYR A 15 -2.028 3.200 -3.808 1.00 0.00 O ATOM 191 CB TYR A 15 0.774 1.919 -2.299 1.00 0.00 C ATOM 192 CG TYR A 15 0.704 1.160 -3.604 1.00 0.00 C ATOM 193 CD1 TYR A 15 -0.349 0.292 -3.870 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.689 1.312 -4.572 1.00 0.00 C ATOM 195 CE1 TYR A 15 -0.417 -0.404 -5.062 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.627 0.622 -5.768 1.00 0.00 C ATOM 197 CZ TYR A 15 0.573 -0.236 -6.008 1.00 0.00 C ATOM 198 OH TYR A 15 0.508 -0.925 -7.195 1.00 0.00 O ATOM 0 H TYR A 15 -2.357 2.010 -1.965 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.135 3.639 -1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.682 2.522 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.854 1.206 -1.478 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.127 0.159 -3.133 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.517 1.980 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.241 -1.076 -5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.400 0.754 -6.511 1.00 0.00 H new ATOM 0 HH TYR A 15 1.281 -0.693 -7.751 1.00 0.00 H new ATOM 208 N HIS A 16 -0.029 4.218 -3.999 1.00 0.00 N ATOM 209 CA HIS A 16 -0.354 4.859 -5.269 1.00 0.00 C ATOM 210 C HIS A 16 0.735 4.595 -6.304 1.00 0.00 C ATOM 211 O HIS A 16 1.880 5.014 -6.136 1.00 0.00 O ATOM 212 CB HIS A 16 -0.534 6.364 -5.072 1.00 0.00 C ATOM 213 CG HIS A 16 -1.908 6.749 -4.618 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.984 6.847 -5.475 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.379 7.060 -3.388 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.057 7.203 -4.792 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.717 7.338 -3.522 1.00 0.00 N ATOM 0 H HIS A 16 0.907 4.423 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.289 4.434 -5.635 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.193 6.716 -4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.314 6.874 -6.010 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.808 7.085 -2.471 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.044 7.357 -5.202 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.346 7.605 -2.765 1.00 0.00 H new ATOM 225 N SER A 17 0.369 3.897 -7.375 1.00 0.00 N ATOM 226 CA SER A 17 1.317 3.573 -8.436 1.00 0.00 C ATOM 227 C SER A 17 1.449 4.733 -9.419 1.00 0.00 C ATOM 228 O SER A 17 1.491 4.531 -10.632 1.00 0.00 O ATOM 229 CB SER A 17 0.873 2.310 -9.176 1.00 0.00 C ATOM 230 OG SER A 17 1.984 1.626 -9.729 1.00 0.00 O ATOM 0 H SER A 17 -0.576 3.545 -7.531 1.00 0.00 H new ATOM 0 HA SER A 17 2.290 3.395 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.341 1.651 -8.490 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.174 2.576 -9.969 1.00 0.00 H new ATOM 0 HG SER A 17 1.674 0.822 -10.195 1.00 0.00 H new ATOM 236 N GLY A 18 1.511 5.949 -8.884 1.00 0.00 N ATOM 237 CA GLY A 18 1.638 7.124 -9.728 1.00 0.00 C ATOM 238 C GLY A 18 2.125 8.337 -8.961 1.00 0.00 C ATOM 239 O GLY A 18 2.219 8.309 -7.734 1.00 0.00 O ATOM 0 H GLY A 18 1.476 6.142 -7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.331 6.910 -10.542 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.673 7.348 -10.182 1.00 0.00 H new ATOM 243 N PHE A 19 2.436 9.407 -9.686 1.00 0.00 N ATOM 244 CA PHE A 19 2.920 10.635 -9.067 1.00 0.00 C ATOM 245 C PHE A 19 1.777 11.624 -8.857 1.00 0.00 C ATOM 246 O PHE A 19 0.685 11.452 -9.399 1.00 0.00 O ATOM 247 CB PHE A 19 4.009 11.273 -9.932 1.00 0.00 C ATOM 248 CG PHE A 19 5.274 10.467 -9.994 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.082 10.333 -8.875 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.656 9.842 -11.170 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.247 9.591 -8.931 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.820 9.099 -11.231 1.00 0.00 C ATOM 253 CZ PHE A 19 7.616 8.973 -10.109 1.00 0.00 C ATOM 0 H PHE A 19 2.361 9.448 -10.702 1.00 0.00 H new ATOM 0 HA PHE A 19 3.341 10.381 -8.094 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.625 11.410 -10.943 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.238 12.264 -9.541 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.798 10.813 -7.950 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.037 9.936 -12.050 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.869 9.495 -8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.107 8.618 -12.154 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.525 8.392 -10.153 1.00 0.00 H new ATOM 263 N PHE A 20 2.036 12.660 -8.068 1.00 0.00 N ATOM 264 CA PHE A 20 1.030 13.677 -7.784 1.00 0.00 C ATOM 265 C PHE A 20 1.385 14.998 -8.461 1.00 0.00 C ATOM 266 O PHE A 20 2.306 15.697 -8.038 1.00 0.00 O ATOM 267 CB PHE A 20 0.895 13.885 -6.275 1.00 0.00 C ATOM 268 CG PHE A 20 -0.268 14.753 -5.890 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.539 14.216 -5.766 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.091 16.107 -5.654 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.612 15.013 -5.412 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.161 16.908 -5.299 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.423 16.361 -5.180 1.00 0.00 C ATOM 0 H PHE A 20 2.935 12.818 -7.613 1.00 0.00 H new ATOM 0 HA PHE A 20 0.077 13.329 -8.182 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.789 12.914 -5.791 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.813 14.332 -5.895 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.694 13.163 -5.948 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.893 16.541 -5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.597 14.581 -5.317 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.009 17.961 -5.115 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.260 16.986 -4.906 1.00 0.00 H new ATOM 283 N VAL A 21 0.648 15.332 -9.516 1.00 0.00 N ATOM 284 CA VAL A 21 0.884 16.568 -10.252 1.00 0.00 C ATOM 285 C VAL A 21 -0.425 17.299 -10.532 1.00 0.00 C ATOM 286 O VAL A 21 -1.453 16.674 -10.792 1.00 0.00 O ATOM 287 CB VAL A 21 1.605 16.299 -11.585 1.00 0.00 C ATOM 288 CG1 VAL A 21 1.930 17.607 -12.291 1.00 0.00 C ATOM 289 CG2 VAL A 21 2.867 15.481 -11.352 1.00 0.00 C ATOM 0 H VAL A 21 -0.117 14.764 -9.880 1.00 0.00 H new ATOM 0 HA VAL A 21 1.519 17.194 -9.625 1.00 0.00 H new ATOM 0 HB VAL A 21 0.939 15.723 -12.228 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.439 17.396 -13.231 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.007 18.151 -12.492 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.577 18.212 -11.656 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.364 15.300 -12.305 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.538 16.028 -10.690 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.603 14.528 -10.894 1.00 0.00 H new ATOM 299 N ASP A 22 -0.379 18.626 -10.479 1.00 0.00 N ATOM 300 CA ASP A 22 -1.561 19.441 -10.730 1.00 0.00 C ATOM 301 C ASP A 22 -2.655 19.141 -9.710 1.00 0.00 C ATOM 302 O ASP A 22 -3.831 19.043 -10.058 1.00 0.00 O ATOM 303 CB ASP A 22 -2.084 19.199 -12.146 1.00 0.00 C ATOM 304 CG ASP A 22 -1.288 19.949 -13.195 1.00 0.00 C ATOM 305 OD1 ASP A 22 -0.042 19.930 -13.120 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.911 20.558 -14.090 1.00 0.00 O ATOM 0 H ASP A 22 0.464 19.159 -10.265 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.276 20.489 -10.632 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.051 18.132 -12.364 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.129 19.504 -12.201 1.00 0.00 H new ATOM 311 N GLY A 23 -2.259 18.994 -8.450 1.00 0.00 N ATOM 312 CA GLY A 23 -3.218 18.705 -7.400 1.00 0.00 C ATOM 313 C GLY A 23 -4.040 17.465 -7.692 1.00 0.00 C ATOM 314 O GLY A 23 -5.249 17.444 -7.461 1.00 0.00 O ATOM 0 H GLY A 23 -1.291 19.070 -8.137 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.690 18.573 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.885 19.558 -7.276 1.00 0.00 H new ATOM 318 N LYS A 24 -3.383 16.428 -8.201 1.00 0.00 N ATOM 319 CA LYS A 24 -4.059 15.178 -8.525 1.00 0.00 C ATOM 320 C LYS A 24 -3.053 14.099 -8.912 1.00 0.00 C ATOM 321 O LYS A 24 -2.058 14.376 -9.581 1.00 0.00 O ATOM 322 CB LYS A 24 -5.056 15.394 -9.666 1.00 0.00 C ATOM 323 CG LYS A 24 -4.425 15.968 -10.923 1.00 0.00 C ATOM 324 CD LYS A 24 -5.218 15.595 -12.165 1.00 0.00 C ATOM 325 CE LYS A 24 -6.401 16.528 -12.373 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.983 17.834 -12.952 1.00 0.00 N ATOM 0 H LYS A 24 -2.382 16.429 -8.398 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.598 14.845 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.529 14.443 -9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.845 16.065 -9.326 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.367 17.053 -10.839 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.403 15.601 -11.019 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.567 15.632 -13.038 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.574 14.569 -12.076 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.126 16.053 -13.034 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.902 16.697 -11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.823 18.422 -13.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.350 18.322 -12.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.483 17.672 -13.849 1.00 0.00 H new ATOM 340 N PHE A 25 -3.320 12.868 -8.488 1.00 0.00 N ATOM 341 CA PHE A 25 -2.437 11.747 -8.791 1.00 0.00 C ATOM 342 C PHE A 25 -2.408 11.468 -10.290 1.00 0.00 C ATOM 343 O PHE A 25 -3.282 11.917 -11.035 1.00 0.00 O ATOM 344 CB PHE A 25 -2.891 10.496 -8.037 1.00 0.00 C ATOM 345 CG PHE A 25 -2.592 10.542 -6.565 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.293 10.413 -6.103 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.613 10.715 -5.644 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.015 10.455 -4.749 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.342 10.760 -4.290 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.041 10.628 -3.842 1.00 0.00 C ATOM 0 H PHE A 25 -4.140 12.621 -7.934 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.430 12.012 -8.469 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.964 10.366 -8.178 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.404 9.623 -8.471 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.487 10.278 -6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.632 10.816 -5.988 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.003 10.353 -4.402 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.146 10.898 -3.582 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.828 10.660 -2.784 1.00 0.00 H new ATOM 360 N LEU A 26 -1.398 10.725 -10.728 1.00 0.00 N ATOM 361 CA LEU A 26 -1.253 10.385 -12.140 1.00 0.00 C ATOM 362 C LEU A 26 -1.643 8.932 -12.392 1.00 0.00 C ATOM 363 O LEU A 26 -1.704 8.485 -13.539 1.00 0.00 O ATOM 364 CB LEU A 26 0.186 10.627 -12.598 1.00 0.00 C ATOM 365 CG LEU A 26 0.516 12.050 -13.048 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.075 12.327 -14.422 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.008 13.063 -12.032 1.00 0.00 C ATOM 0 H LEU A 26 -0.667 10.346 -10.126 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.922 11.026 -12.714 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.856 10.361 -11.780 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.403 9.947 -13.422 1.00 0.00 H new ATOM 0 HG LEU A 26 1.600 12.146 -13.116 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.170 13.345 -14.725 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.339 11.623 -15.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.158 12.212 -14.382 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.252 14.070 -12.369 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.073 12.966 -11.931 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.481 12.879 -11.067 1.00 0.00 H new ATOM 379 N CYS A 27 -1.906 8.199 -11.316 1.00 0.00 N ATOM 380 CA CYS A 27 -2.290 6.797 -11.420 1.00 0.00 C ATOM 381 C CYS A 27 -3.808 6.651 -11.466 1.00 0.00 C ATOM 382 O CYS A 27 -4.354 5.997 -12.355 1.00 0.00 O ATOM 383 CB CYS A 27 -1.726 6.003 -10.240 1.00 0.00 C ATOM 384 SG CYS A 27 -1.852 6.860 -8.638 1.00 0.00 S ATOM 0 H CYS A 27 -1.860 8.553 -10.361 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.876 6.401 -12.347 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.252 5.051 -10.173 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.678 5.776 -10.437 1.00 0.00 H new ATOM 389 N CYS A 28 -4.486 7.266 -10.502 1.00 0.00 N ATOM 390 CA CYS A 28 -5.940 7.206 -10.429 1.00 0.00 C ATOM 391 C CYS A 28 -6.565 8.490 -10.967 1.00 0.00 C ATOM 392 O CYS A 28 -7.755 8.530 -11.276 1.00 0.00 O ATOM 393 CB CYS A 28 -6.392 6.971 -8.987 1.00 0.00 C ATOM 394 SG CYS A 28 -5.412 7.875 -7.746 1.00 0.00 S ATOM 0 H CYS A 28 -4.050 7.813 -9.759 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.275 6.373 -11.047 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.438 7.264 -8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.339 5.904 -8.770 1.00 0.00 H new ATOM 399 N GLN A 29 -5.752 9.536 -11.076 1.00 0.00 N ATOM 400 CA GLN A 29 -6.225 10.822 -11.575 1.00 0.00 C ATOM 401 C GLN A 29 -7.420 11.314 -10.766 1.00 0.00 C ATOM 402 O GLN A 29 -8.453 11.680 -11.327 1.00 0.00 O ATOM 403 CB GLN A 29 -6.605 10.709 -13.053 1.00 0.00 C ATOM 404 CG GLN A 29 -5.439 10.942 -14.001 1.00 0.00 C ATOM 405 CD GLN A 29 -5.285 12.398 -14.392 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.048 12.917 -15.208 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.296 13.065 -13.809 1.00 0.00 N ATOM 0 H GLN A 29 -4.763 9.518 -10.826 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.416 11.545 -11.469 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.020 9.718 -13.238 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.391 11.431 -13.274 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.519 10.597 -13.530 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.581 10.342 -14.900 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.689 12.594 -13.139 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.144 14.049 -14.031 1.00 0.00 H new ATOM 416 N GLN A 30 -7.272 11.320 -9.446 1.00 0.00 N ATOM 417 CA GLN A 30 -8.341 11.766 -8.559 1.00 0.00 C ATOM 418 C GLN A 30 -8.160 13.233 -8.185 1.00 0.00 C ATOM 419 O GLN A 30 -7.103 13.819 -8.419 1.00 0.00 O ATOM 420 CB GLN A 30 -8.378 10.905 -7.295 1.00 0.00 C ATOM 421 CG GLN A 30 -8.719 9.448 -7.562 1.00 0.00 C ATOM 422 CD GLN A 30 -8.452 8.557 -6.364 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.562 8.831 -5.559 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.225 7.484 -6.240 1.00 0.00 N ATOM 0 H GLN A 30 -6.423 11.021 -8.966 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.287 11.659 -9.089 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.408 10.958 -6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.111 11.320 -6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.770 9.370 -7.841 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.136 9.092 -8.412 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.951 7.296 -6.931 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.093 6.848 -5.453 1.00 0.00 H new ATOM 433 N SER A 31 -9.198 13.822 -7.600 1.00 0.00 N ATOM 434 CA SER A 31 -9.156 15.222 -7.196 1.00 0.00 C ATOM 435 C SER A 31 -8.925 15.347 -5.693 1.00 0.00 C ATOM 436 O SER A 31 -9.546 16.174 -5.024 1.00 0.00 O ATOM 437 CB SER A 31 -10.457 15.927 -7.584 1.00 0.00 C ATOM 438 OG SER A 31 -10.527 16.134 -8.985 1.00 0.00 O ATOM 0 H SER A 31 -10.079 13.351 -7.395 1.00 0.00 H new ATOM 0 HA SER A 31 -8.325 15.699 -7.715 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.309 15.330 -7.258 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.523 16.885 -7.068 1.00 0.00 H new ATOM 0 HG SER A 31 -11.368 16.584 -9.207 1.00 0.00 H new ATOM 444 N CYS A 32 -8.028 14.519 -5.168 1.00 0.00 N ATOM 445 CA CYS A 32 -7.714 14.535 -3.743 1.00 0.00 C ATOM 446 C CYS A 32 -6.260 14.141 -3.504 1.00 0.00 C ATOM 447 O CYS A 32 -5.747 13.207 -4.120 1.00 0.00 O ATOM 448 CB CYS A 32 -8.644 13.586 -2.985 1.00 0.00 C ATOM 449 SG CYS A 32 -10.211 14.346 -2.453 1.00 0.00 S ATOM 0 H CYS A 32 -7.506 13.829 -5.707 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.862 15.550 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.866 12.728 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.121 13.206 -2.108 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.513 15.324 -3.254 1.00 0.00 H new ATOM 454 N LYS A 33 -5.599 14.859 -2.601 1.00 0.00 N ATOM 455 CA LYS A 33 -4.205 14.585 -2.277 1.00 0.00 C ATOM 456 C LYS A 33 -4.092 13.423 -1.295 1.00 0.00 C ATOM 457 O LYS A 33 -3.252 12.540 -1.458 1.00 0.00 O ATOM 458 CB LYS A 33 -3.544 15.832 -1.685 1.00 0.00 C ATOM 459 CG LYS A 33 -2.025 15.792 -1.724 1.00 0.00 C ATOM 460 CD LYS A 33 -1.416 16.855 -0.825 1.00 0.00 C ATOM 461 CE LYS A 33 -0.040 17.278 -1.315 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.120 18.092 -2.559 1.00 0.00 N ATOM 0 H LYS A 33 -6.008 15.635 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.691 14.310 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.890 16.710 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.870 15.950 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.678 14.807 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.682 15.940 -2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.074 17.724 -0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.339 16.472 0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.462 17.853 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.568 16.392 -1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.800 18.542 -2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.368 17.477 -3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.848 18.826 -2.447 1.00 0.00 H new ATOM 476 N ALA A 34 -4.947 13.430 -0.277 1.00 0.00 N ATOM 477 CA ALA A 34 -4.946 12.374 0.728 1.00 0.00 C ATOM 478 C ALA A 34 -5.911 11.255 0.351 1.00 0.00 C ATOM 479 O ALA A 34 -6.619 10.720 1.203 1.00 0.00 O ATOM 480 CB ALA A 34 -5.303 12.944 2.093 1.00 0.00 C ATOM 0 H ALA A 34 -5.649 14.155 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.942 11.952 0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.298 12.144 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.572 13.702 2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.295 13.394 2.051 1.00 0.00 H new ATOM 486 N ALA A 35 -5.935 10.908 -0.931 1.00 0.00 N ATOM 487 CA ALA A 35 -6.812 9.852 -1.422 1.00 0.00 C ATOM 488 C ALA A 35 -6.273 8.475 -1.052 1.00 0.00 C ATOM 489 O ALA A 35 -5.064 8.258 -0.965 1.00 0.00 O ATOM 490 CB ALA A 35 -6.986 9.966 -2.928 1.00 0.00 C ATOM 0 H ALA A 35 -5.356 11.343 -1.650 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.785 9.972 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.643 9.171 -3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.425 10.934 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.015 9.875 -3.414 1.00 0.00 H new ATOM 496 N PRO A 36 -7.189 7.520 -0.828 1.00 0.00 N ATOM 497 CA PRO A 36 -6.827 6.147 -0.465 1.00 0.00 C ATOM 498 C PRO A 36 -6.179 5.392 -1.621 1.00 0.00 C ATOM 499 O PRO A 36 -6.344 5.758 -2.784 1.00 0.00 O ATOM 500 CB PRO A 36 -8.171 5.512 -0.099 1.00 0.00 C ATOM 501 CG PRO A 36 -9.182 6.305 -0.853 1.00 0.00 C ATOM 502 CD PRO A 36 -8.646 7.708 -0.915 1.00 0.00 C ATOM 0 HA PRO A 36 -6.092 6.119 0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.202 4.460 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.352 5.559 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.329 5.899 -1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.150 6.279 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.932 8.207 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.022 8.319 -0.094 1.00 0.00 H new ATOM 510 N GLY A 37 -5.442 4.335 -1.293 1.00 0.00 N ATOM 511 CA GLY A 37 -4.780 3.546 -2.315 1.00 0.00 C ATOM 512 C GLY A 37 -5.720 3.143 -3.435 1.00 0.00 C ATOM 513 O GLY A 37 -6.648 2.363 -3.227 1.00 0.00 O ATOM 0 H GLY A 37 -5.292 4.011 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.949 4.117 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.356 2.651 -1.861 1.00 0.00 H new ATOM 517 N CYS A 38 -5.479 3.680 -4.627 1.00 0.00 N ATOM 518 CA CYS A 38 -6.312 3.374 -5.784 1.00 0.00 C ATOM 519 C CYS A 38 -5.992 1.988 -6.334 1.00 0.00 C ATOM 520 O CYS A 38 -6.867 1.299 -6.860 1.00 0.00 O ATOM 521 CB CYS A 38 -6.110 4.427 -6.876 1.00 0.00 C ATOM 522 SG CYS A 38 -4.479 4.356 -7.685 1.00 0.00 S ATOM 0 H CYS A 38 -4.715 4.328 -4.817 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.354 3.386 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.885 4.303 -7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.245 5.417 -6.441 1.00 0.00 H new ATOM 527 N THR A 39 -4.731 1.584 -6.209 1.00 0.00 N ATOM 528 CA THR A 39 -4.294 0.282 -6.694 1.00 0.00 C ATOM 529 C THR A 39 -4.307 -0.754 -5.575 1.00 0.00 C ATOM 530 O THR A 39 -3.986 -0.447 -4.426 1.00 0.00 O ATOM 531 CB THR A 39 -2.878 0.352 -7.297 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.716 1.573 -8.028 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.621 -0.833 -8.214 1.00 0.00 C ATOM 0 H THR A 39 -3.995 2.141 -5.775 1.00 0.00 H new ATOM 0 HA THR A 39 -4.997 -0.017 -7.471 1.00 0.00 H new ATOM 0 HB THR A 39 -2.157 0.321 -6.480 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.879 1.541 -8.536 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.615 -0.761 -8.628 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.715 -1.759 -7.647 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.348 -0.829 -9.026 1.00 0.00 H new ATOM 541 N LEU A 40 -4.680 -1.982 -5.917 1.00 0.00 N ATOM 542 CA LEU A 40 -4.734 -3.065 -4.941 1.00 0.00 C ATOM 543 C LEU A 40 -3.491 -3.944 -5.033 1.00 0.00 C ATOM 544 O LEU A 40 -2.830 -3.994 -6.070 1.00 0.00 O ATOM 545 CB LEU A 40 -5.990 -3.911 -5.158 1.00 0.00 C ATOM 546 CG LEU A 40 -7.246 -3.452 -4.416 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.452 -4.270 -4.851 1.00 0.00 C ATOM 548 CD2 LEU A 40 -7.044 -3.556 -2.911 1.00 0.00 C ATOM 0 H LEU A 40 -4.950 -2.253 -6.863 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.769 -2.623 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.210 -3.931 -6.225 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.770 -4.936 -4.859 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.432 -2.408 -4.667 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.336 -3.929 -4.312 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.609 -4.145 -5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.276 -5.323 -4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.948 -3.225 -2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.833 -4.591 -2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.206 -2.926 -2.612 1.00 0.00 H new ATOM 560 N TRP A 41 -3.182 -4.638 -3.944 1.00 0.00 N ATOM 561 CA TRP A 41 -2.019 -5.518 -3.903 1.00 0.00 C ATOM 562 C TRP A 41 -1.961 -6.399 -5.145 1.00 0.00 C ATOM 563 O TRP A 41 -0.917 -6.513 -5.788 1.00 0.00 O ATOM 564 CB TRP A 41 -2.057 -6.389 -2.646 1.00 0.00 C ATOM 565 CG TRP A 41 -2.393 -5.623 -1.403 1.00 0.00 C ATOM 566 CD1 TRP A 41 -3.380 -5.911 -0.503 1.00 0.00 C ATOM 567 CD2 TRP A 41 -1.742 -4.442 -0.922 1.00 0.00 C ATOM 568 NE1 TRP A 41 -3.382 -4.980 0.507 1.00 0.00 N ATOM 569 CE2 TRP A 41 -2.386 -4.068 0.274 1.00 0.00 C ATOM 570 CE3 TRP A 41 -0.677 -3.664 -1.385 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -1.999 -2.952 1.009 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -0.294 -2.555 -0.654 1.00 0.00 C ATOM 573 CH2 TRP A 41 -0.953 -2.208 0.534 1.00 0.00 C ATOM 0 H TRP A 41 -3.720 -4.609 -3.078 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.124 -4.896 -3.879 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.791 -7.183 -2.785 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.088 -6.870 -2.517 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.059 -6.748 -0.575 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.021 -4.969 1.302 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -0.162 -3.925 -2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.507 -2.682 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 0.526 -1.946 -1.004 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -0.629 -1.337 1.085 1.00 0.00 H new ATOM 584 N GLU A 42 -3.087 -7.022 -5.479 1.00 0.00 N ATOM 585 CA GLU A 42 -3.161 -7.894 -6.646 1.00 0.00 C ATOM 586 C GLU A 42 -3.343 -7.079 -7.923 1.00 0.00 C ATOM 587 O GLU A 42 -4.134 -7.439 -8.794 1.00 0.00 O ATOM 588 CB GLU A 42 -4.313 -8.889 -6.494 1.00 0.00 C ATOM 589 CG GLU A 42 -5.672 -8.229 -6.344 1.00 0.00 C ATOM 590 CD GLU A 42 -6.358 -7.995 -7.676 1.00 0.00 C ATOM 591 OE1 GLU A 42 -6.457 -8.953 -8.469 1.00 0.00 O ATOM 592 OE2 GLU A 42 -6.795 -6.851 -7.924 1.00 0.00 O ATOM 0 H GLU A 42 -3.960 -6.939 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.223 -8.444 -6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.332 -9.546 -7.364 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.126 -9.518 -5.624 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.308 -8.854 -5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.554 -7.276 -5.828 1.00 0.00 H new ATOM 599 N ALA A 43 -2.604 -5.980 -8.027 1.00 0.00 N ATOM 600 CA ALA A 43 -2.683 -5.114 -9.197 1.00 0.00 C ATOM 601 C ALA A 43 -2.780 -5.932 -10.479 1.00 0.00 C ATOM 602 O ALA A 43 -1.934 -6.787 -10.748 1.00 0.00 O ATOM 603 CB ALA A 43 -1.477 -4.187 -9.250 1.00 0.00 C ATOM 0 H ALA A 43 -1.944 -5.668 -7.315 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.587 -4.511 -9.112 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.549 -3.546 -10.129 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.453 -3.570 -8.352 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.564 -4.780 -9.308 1.00 0.00 H new ATOM 609 N TYR A 44 -3.815 -5.667 -11.268 1.00 0.00 N ATOM 610 CA TYR A 44 -4.024 -6.383 -12.521 1.00 0.00 C ATOM 611 C TYR A 44 -3.198 -5.765 -13.646 1.00 0.00 C ATOM 612 O TYR A 44 -2.314 -6.411 -14.209 1.00 0.00 O ATOM 613 CB TYR A 44 -5.507 -6.372 -12.898 1.00 0.00 C ATOM 614 CG TYR A 44 -5.884 -7.434 -13.907 1.00 0.00 C ATOM 615 CD1 TYR A 44 -5.487 -8.754 -13.734 1.00 0.00 C ATOM 616 CD2 TYR A 44 -6.633 -7.117 -15.033 1.00 0.00 C ATOM 617 CE1 TYR A 44 -5.829 -9.728 -14.653 1.00 0.00 C ATOM 618 CE2 TYR A 44 -6.980 -8.084 -15.956 1.00 0.00 C ATOM 619 CZ TYR A 44 -6.575 -9.388 -15.761 1.00 0.00 C ATOM 620 OH TYR A 44 -6.917 -10.354 -16.679 1.00 0.00 O ATOM 0 H TYR A 44 -4.522 -4.962 -11.062 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.699 -7.414 -12.379 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.103 -6.512 -11.996 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.763 -5.392 -13.301 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.902 -9.023 -12.867 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.950 -6.096 -15.189 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.513 -10.750 -14.504 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.565 -7.821 -16.825 1.00 0.00 H new ATOM 0 HH TYR A 44 -7.444 -9.949 -17.399 1.00 0.00 H new ATOM 630 N SER A 45 -3.493 -4.508 -13.965 1.00 0.00 N ATOM 631 CA SER A 45 -2.780 -3.803 -15.024 1.00 0.00 C ATOM 632 C SER A 45 -1.273 -3.997 -14.887 1.00 0.00 C ATOM 633 O SER A 45 -0.623 -3.345 -14.072 1.00 0.00 O ATOM 634 CB SER A 45 -3.118 -2.311 -14.989 1.00 0.00 C ATOM 635 OG SER A 45 -4.373 -2.059 -15.597 1.00 0.00 O ATOM 0 H SER A 45 -4.219 -3.958 -13.506 1.00 0.00 H new ATOM 0 HA SER A 45 -3.097 -4.219 -15.980 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.134 -1.962 -13.956 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.341 -1.746 -15.504 1.00 0.00 H new ATOM 0 HG SER A 45 -4.567 -1.099 -15.561 1.00 0.00 H new ATOM 641 N GLY A 46 -0.723 -4.899 -15.694 1.00 0.00 N ATOM 642 CA GLY A 46 0.704 -5.165 -15.649 1.00 0.00 C ATOM 643 C GLY A 46 1.234 -5.711 -16.959 1.00 0.00 C ATOM 644 O GLY A 46 0.631 -5.535 -18.019 1.00 0.00 O ATOM 0 H GLY A 46 -1.240 -5.451 -16.379 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.234 -4.245 -15.401 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.912 -5.878 -14.851 1.00 0.00 H new ATOM 648 N PRO A 47 2.390 -6.388 -16.898 1.00 0.00 N ATOM 649 CA PRO A 47 3.028 -6.973 -18.081 1.00 0.00 C ATOM 650 C PRO A 47 2.248 -8.162 -18.632 1.00 0.00 C ATOM 651 O PRO A 47 2.664 -8.795 -19.602 1.00 0.00 O ATOM 652 CB PRO A 47 4.394 -7.426 -17.560 1.00 0.00 C ATOM 653 CG PRO A 47 4.189 -7.646 -16.101 1.00 0.00 C ATOM 654 CD PRO A 47 3.163 -6.634 -15.669 1.00 0.00 C ATOM 0 HA PRO A 47 3.085 -6.263 -18.906 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.724 -8.339 -18.056 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.158 -6.670 -17.743 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.843 -8.661 -15.904 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.121 -7.515 -15.552 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.532 -7.018 -14.867 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.630 -5.721 -15.298 1.00 0.00 H new ATOM 662 N SER A 48 1.112 -8.460 -18.007 1.00 0.00 N ATOM 663 CA SER A 48 0.276 -9.576 -18.433 1.00 0.00 C ATOM 664 C SER A 48 0.318 -9.738 -19.949 1.00 0.00 C ATOM 665 O SER A 48 0.134 -8.775 -20.693 1.00 0.00 O ATOM 666 CB SER A 48 -1.168 -9.362 -17.971 1.00 0.00 C ATOM 667 OG SER A 48 -1.757 -8.258 -18.635 1.00 0.00 O ATOM 0 H SER A 48 0.750 -7.944 -17.205 1.00 0.00 H new ATOM 0 HA SER A 48 0.666 -10.486 -17.977 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.752 -10.261 -18.165 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.188 -9.195 -16.894 1.00 0.00 H new ATOM 0 HG SER A 48 -1.395 -8.192 -19.543 1.00 0.00 H new ATOM 673 N SER A 49 0.564 -10.965 -20.400 1.00 0.00 N ATOM 674 CA SER A 49 0.635 -11.255 -21.826 1.00 0.00 C ATOM 675 C SER A 49 -0.549 -12.113 -22.266 1.00 0.00 C ATOM 676 O SER A 49 -1.182 -11.841 -23.286 1.00 0.00 O ATOM 677 CB SER A 49 1.947 -11.968 -22.159 1.00 0.00 C ATOM 678 OG SER A 49 2.014 -13.234 -21.527 1.00 0.00 O ATOM 0 H SER A 49 0.717 -11.773 -19.797 1.00 0.00 H new ATOM 0 HA SER A 49 0.597 -10.309 -22.366 1.00 0.00 H new ATOM 0 HB2 SER A 49 2.033 -12.092 -23.238 1.00 0.00 H new ATOM 0 HB3 SER A 49 2.789 -11.354 -21.840 1.00 0.00 H new ATOM 0 HG SER A 49 2.861 -13.670 -21.757 1.00 0.00 H new ATOM 684 N GLY A 50 -0.841 -13.151 -21.489 1.00 0.00 N ATOM 685 CA GLY A 50 -1.945 -14.033 -21.813 1.00 0.00 C ATOM 686 C GLY A 50 -1.480 -15.368 -22.358 1.00 0.00 C ATOM 687 O GLY A 50 -2.093 -15.880 -23.294 1.00 0.00 O ATOM 0 H GLY A 50 -0.332 -13.397 -20.640 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.548 -14.199 -20.920 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.589 -13.549 -22.547 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.613 6.552 -7.335 1.00 0.00 ZN