USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0181 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.276 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 -55:sc= 0.238 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.105 USER MOD Single : A 17 GLN : amide:sc= -0.0478 X(o=-0.048,f=-0.048) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= -0.0306 (180deg=-0.54) USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 12:sc= 0.546 USER MOD Single : A 44 SER OG : rot -91:sc= 0.35 USER MOD Single : A 45 SER OG : rot 180:sc=-0.00687 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.447 6.879 -17.461 1.00 0.00 N ATOM 2 CA GLY A 1 15.752 6.247 -17.514 1.00 0.00 C ATOM 3 C GLY A 1 16.883 7.256 -17.539 1.00 0.00 C ATOM 4 O GLY A 1 16.777 8.333 -16.951 1.00 0.00 O ATOM 0 H1 GLY A 1 13.868 6.419 -16.730 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.559 7.887 -17.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.978 6.785 -18.384 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.871 5.593 -16.650 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.812 5.617 -18.401 1.00 0.00 H new ATOM 8 N SER A 2 17.971 6.908 -18.220 1.00 0.00 N ATOM 9 CA SER A 2 19.129 7.789 -18.314 1.00 0.00 C ATOM 10 C SER A 2 19.730 8.046 -16.935 1.00 0.00 C ATOM 11 O SER A 2 20.064 9.180 -16.593 1.00 0.00 O ATOM 12 CB SER A 2 18.735 9.116 -18.966 1.00 0.00 C ATOM 13 OG SER A 2 19.880 9.888 -19.283 1.00 0.00 O ATOM 0 H SER A 2 18.074 6.022 -18.715 1.00 0.00 H new ATOM 0 HA SER A 2 19.880 7.297 -18.932 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.160 8.923 -19.872 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.089 9.678 -18.292 1.00 0.00 H new ATOM 0 HG SER A 2 20.443 9.980 -18.486 1.00 0.00 H new ATOM 19 N SER A 3 19.863 6.983 -16.148 1.00 0.00 N ATOM 20 CA SER A 3 20.420 7.092 -14.805 1.00 0.00 C ATOM 21 C SER A 3 19.973 8.388 -14.135 1.00 0.00 C ATOM 22 O SER A 3 20.769 9.080 -13.502 1.00 0.00 O ATOM 23 CB SER A 3 21.948 7.033 -14.857 1.00 0.00 C ATOM 24 OG SER A 3 22.397 5.729 -15.180 1.00 0.00 O ATOM 0 H SER A 3 19.593 6.037 -16.417 1.00 0.00 H new ATOM 0 HA SER A 3 20.051 6.252 -14.216 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.317 7.742 -15.598 1.00 0.00 H new ATOM 0 HB3 SER A 3 22.360 7.335 -13.894 1.00 0.00 H new ATOM 0 HG SER A 3 23.377 5.718 -15.209 1.00 0.00 H new ATOM 30 N GLY A 4 18.691 8.709 -14.279 1.00 0.00 N ATOM 31 CA GLY A 4 18.158 9.921 -13.683 1.00 0.00 C ATOM 32 C GLY A 4 16.709 9.772 -13.264 1.00 0.00 C ATOM 33 O GLY A 4 16.273 8.684 -12.886 1.00 0.00 O ATOM 0 H GLY A 4 18.012 8.152 -14.797 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.759 10.189 -12.814 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.244 10.741 -14.396 1.00 0.00 H new ATOM 37 N SER A 5 15.960 10.868 -13.329 1.00 0.00 N ATOM 38 CA SER A 5 14.553 10.856 -12.948 1.00 0.00 C ATOM 39 C SER A 5 13.703 11.587 -13.984 1.00 0.00 C ATOM 40 O SER A 5 14.181 12.493 -14.666 1.00 0.00 O ATOM 41 CB SER A 5 14.369 11.502 -11.574 1.00 0.00 C ATOM 42 OG SER A 5 14.544 12.906 -11.642 1.00 0.00 O ATOM 0 H SER A 5 16.304 11.776 -13.642 1.00 0.00 H new ATOM 0 HA SER A 5 14.224 9.818 -12.900 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.374 11.275 -11.192 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.085 11.077 -10.870 1.00 0.00 H new ATOM 0 HG SER A 5 14.419 13.295 -10.751 1.00 0.00 H new ATOM 48 N SER A 6 12.441 11.186 -14.094 1.00 0.00 N ATOM 49 CA SER A 6 11.525 11.800 -15.048 1.00 0.00 C ATOM 50 C SER A 6 10.206 12.169 -14.375 1.00 0.00 C ATOM 51 O SER A 6 9.131 11.965 -14.937 1.00 0.00 O ATOM 52 CB SER A 6 11.264 10.851 -16.220 1.00 0.00 C ATOM 53 OG SER A 6 10.621 11.524 -17.288 1.00 0.00 O ATOM 0 H SER A 6 12.029 10.439 -13.535 1.00 0.00 H new ATOM 0 HA SER A 6 11.989 12.712 -15.424 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.207 10.429 -16.567 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.646 10.018 -15.886 1.00 0.00 H new ATOM 0 HG SER A 6 9.801 11.949 -16.960 1.00 0.00 H new ATOM 59 N GLY A 7 10.299 12.714 -13.166 1.00 0.00 N ATOM 60 CA GLY A 7 9.107 13.104 -12.435 1.00 0.00 C ATOM 61 C GLY A 7 8.456 11.935 -11.723 1.00 0.00 C ATOM 62 O GLY A 7 8.380 10.831 -12.264 1.00 0.00 O ATOM 0 H GLY A 7 11.178 12.892 -12.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.367 13.871 -11.705 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.391 13.550 -13.125 1.00 0.00 H new ATOM 66 N THR A 8 7.985 12.175 -10.503 1.00 0.00 N ATOM 67 CA THR A 8 7.340 11.133 -9.714 1.00 0.00 C ATOM 68 C THR A 8 5.853 11.419 -9.537 1.00 0.00 C ATOM 69 O THR A 8 5.292 11.197 -8.464 1.00 0.00 O ATOM 70 CB THR A 8 7.993 10.993 -8.326 1.00 0.00 C ATOM 71 OG1 THR A 8 8.050 12.270 -7.681 1.00 0.00 O ATOM 72 CG2 THR A 8 9.396 10.416 -8.444 1.00 0.00 C ATOM 0 H THR A 8 8.038 13.082 -10.040 1.00 0.00 H new ATOM 0 HA THR A 8 7.465 10.199 -10.262 1.00 0.00 H new ATOM 0 HB THR A 8 7.386 10.312 -7.730 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.465 12.173 -6.798 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.837 10.326 -7.451 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.347 9.432 -8.909 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.011 11.076 -9.056 1.00 0.00 H new ATOM 80 N GLY A 9 5.219 11.912 -10.596 1.00 0.00 N ATOM 81 CA GLY A 9 3.802 12.219 -10.537 1.00 0.00 C ATOM 82 C GLY A 9 3.524 13.536 -9.840 1.00 0.00 C ATOM 83 O GLY A 9 4.405 14.105 -9.195 1.00 0.00 O ATOM 0 H GLY A 9 5.662 12.104 -11.495 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.398 12.254 -11.549 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.281 11.417 -10.014 1.00 0.00 H new ATOM 87 N VAL A 10 2.294 14.025 -9.971 1.00 0.00 N ATOM 88 CA VAL A 10 1.902 15.284 -9.349 1.00 0.00 C ATOM 89 C VAL A 10 0.929 15.049 -8.199 1.00 0.00 C ATOM 90 O VAL A 10 1.079 15.618 -7.118 1.00 0.00 O ATOM 91 CB VAL A 10 1.251 16.235 -10.371 1.00 0.00 C ATOM 92 CG1 VAL A 10 0.797 17.519 -9.691 1.00 0.00 C ATOM 93 CG2 VAL A 10 2.217 16.537 -11.507 1.00 0.00 C ATOM 0 H VAL A 10 1.553 13.568 -10.502 1.00 0.00 H new ATOM 0 HA VAL A 10 2.812 15.744 -8.963 1.00 0.00 H new ATOM 0 HB VAL A 10 0.373 15.744 -10.791 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.340 18.179 -10.428 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.069 17.282 -8.915 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.657 18.017 -9.242 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.741 17.210 -12.220 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.114 17.008 -11.106 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.489 15.609 -12.010 1.00 0.00 H new ATOM 103 N LYS A 11 -0.069 14.206 -8.438 1.00 0.00 N ATOM 104 CA LYS A 11 -1.068 13.893 -7.423 1.00 0.00 C ATOM 105 C LYS A 11 -0.406 13.358 -6.157 1.00 0.00 C ATOM 106 O LYS A 11 0.618 12.677 -6.203 1.00 0.00 O ATOM 107 CB LYS A 11 -2.068 12.867 -7.961 1.00 0.00 C ATOM 108 CG LYS A 11 -2.896 13.379 -9.126 1.00 0.00 C ATOM 109 CD LYS A 11 -3.798 12.293 -9.689 1.00 0.00 C ATOM 110 CE LYS A 11 -4.452 12.730 -10.991 1.00 0.00 C ATOM 111 NZ LYS A 11 -4.917 11.567 -11.796 1.00 0.00 N ATOM 0 H LYS A 11 -0.208 13.726 -9.327 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.599 14.812 -7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.527 11.975 -8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.737 12.567 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.502 14.224 -8.799 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.234 13.746 -9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.216 11.387 -9.859 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.569 12.044 -8.959 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.298 13.381 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.742 13.315 -11.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.357 11.907 -12.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.106 10.958 -12.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.614 11.022 -11.249 1.00 0.00 H new ATOM 125 N PRO A 12 -1.005 13.670 -4.998 1.00 0.00 N ATOM 126 CA PRO A 12 -0.492 13.229 -3.698 1.00 0.00 C ATOM 127 C PRO A 12 -0.655 11.727 -3.489 1.00 0.00 C ATOM 128 O PRO A 12 0.232 11.066 -2.948 1.00 0.00 O ATOM 129 CB PRO A 12 -1.352 14.004 -2.696 1.00 0.00 C ATOM 130 CG PRO A 12 -2.617 14.294 -3.427 1.00 0.00 C ATOM 131 CD PRO A 12 -2.229 14.478 -4.868 1.00 0.00 C ATOM 0 HA PRO A 12 0.577 13.416 -3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.540 13.416 -1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.859 14.923 -2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.328 13.476 -3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.098 15.190 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.012 14.132 -5.542 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.045 15.526 -5.104 1.00 0.00 H new ATOM 139 N TYR A 13 -1.792 11.194 -3.923 1.00 0.00 N ATOM 140 CA TYR A 13 -2.071 9.770 -3.782 1.00 0.00 C ATOM 141 C TYR A 13 -1.475 8.981 -4.944 1.00 0.00 C ATOM 142 O TYR A 13 -1.266 9.517 -6.031 1.00 0.00 O ATOM 143 CB TYR A 13 -3.580 9.530 -3.708 1.00 0.00 C ATOM 144 CG TYR A 13 -4.272 10.347 -2.640 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.090 10.061 -1.293 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.106 11.405 -2.979 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.721 10.805 -0.314 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.740 12.155 -2.007 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.544 11.850 -0.676 1.00 0.00 C ATOM 150 OH TYR A 13 -6.173 12.594 0.296 1.00 0.00 O ATOM 0 H TYR A 13 -2.535 11.727 -4.375 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.609 9.424 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.024 9.762 -4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.762 8.472 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.445 9.244 -1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.262 11.645 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.570 10.569 0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.385 12.975 -2.287 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.715 13.293 -0.126 1.00 0.00 H new ATOM 160 N GLY A 14 -1.204 7.701 -4.704 1.00 0.00 N ATOM 161 CA GLY A 14 -0.636 6.857 -5.738 1.00 0.00 C ATOM 162 C GLY A 14 -0.551 5.403 -5.318 1.00 0.00 C ATOM 163 O GLY A 14 -0.413 5.099 -4.133 1.00 0.00 O ATOM 0 H GLY A 14 -1.368 7.234 -3.812 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.242 6.936 -6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.361 7.218 -5.990 1.00 0.00 H new ATOM 167 N CYS A 15 -0.634 4.502 -6.291 1.00 0.00 N ATOM 168 CA CYS A 15 -0.568 3.072 -6.017 1.00 0.00 C ATOM 169 C CYS A 15 0.881 2.598 -5.943 1.00 0.00 C ATOM 170 O CYS A 15 1.767 3.179 -6.570 1.00 0.00 O ATOM 171 CB CYS A 15 -1.317 2.289 -7.097 1.00 0.00 C ATOM 172 SG CYS A 15 -1.504 0.513 -6.734 1.00 0.00 S ATOM 0 H CYS A 15 -0.747 4.737 -7.277 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.041 2.891 -5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.306 2.728 -7.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.789 2.402 -8.044 1.00 0.00 H new ATOM 177 N SER A 16 1.113 1.540 -5.173 1.00 0.00 N ATOM 178 CA SER A 16 2.455 0.991 -5.014 1.00 0.00 C ATOM 179 C SER A 16 2.668 -0.199 -5.944 1.00 0.00 C ATOM 180 O SER A 16 3.700 -0.306 -6.605 1.00 0.00 O ATOM 181 CB SER A 16 2.686 0.566 -3.562 1.00 0.00 C ATOM 182 OG SER A 16 1.906 -0.571 -3.233 1.00 0.00 O ATOM 0 H SER A 16 0.390 1.046 -4.650 1.00 0.00 H new ATOM 0 HA SER A 16 3.173 1.768 -5.276 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.742 0.343 -3.409 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.434 1.390 -2.894 1.00 0.00 H new ATOM 0 HG SER A 16 2.073 -0.824 -2.301 1.00 0.00 H new ATOM 188 N GLN A 17 1.684 -1.091 -5.988 1.00 0.00 N ATOM 189 CA GLN A 17 1.763 -2.275 -6.837 1.00 0.00 C ATOM 190 C GLN A 17 1.991 -1.886 -8.294 1.00 0.00 C ATOM 191 O GLN A 17 2.794 -2.503 -8.994 1.00 0.00 O ATOM 192 CB GLN A 17 0.484 -3.105 -6.712 1.00 0.00 C ATOM 193 CG GLN A 17 0.376 -3.861 -5.398 1.00 0.00 C ATOM 194 CD GLN A 17 1.341 -5.028 -5.315 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.219 -6.003 -6.056 1.00 0.00 O ATOM 196 NE2 GLN A 17 2.308 -4.933 -4.410 1.00 0.00 N ATOM 0 H GLN A 17 0.823 -1.017 -5.446 1.00 0.00 H new ATOM 0 HA GLN A 17 2.610 -2.874 -6.503 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.378 -2.446 -6.815 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.441 -3.817 -7.536 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.568 -3.176 -4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.643 -4.228 -5.277 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.371 -4.106 -3.816 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.987 -5.687 -4.308 1.00 0.00 H new ATOM 205 N CYS A 18 1.279 -0.858 -8.745 1.00 0.00 N ATOM 206 CA CYS A 18 1.402 -0.387 -10.119 1.00 0.00 C ATOM 207 C CYS A 18 1.829 1.078 -10.155 1.00 0.00 C ATOM 208 O CYS A 18 2.101 1.681 -9.117 1.00 0.00 O ATOM 209 CB CYS A 18 0.075 -0.561 -10.860 1.00 0.00 C ATOM 210 SG CYS A 18 -1.203 0.650 -10.392 1.00 0.00 S ATOM 0 H CYS A 18 0.611 -0.336 -8.178 1.00 0.00 H new ATOM 0 HA CYS A 18 2.168 -0.983 -10.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.257 -0.485 -11.932 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.305 -1.565 -10.672 1.00 0.00 H new ATOM 215 N ALA A 19 1.885 1.643 -11.357 1.00 0.00 N ATOM 216 CA ALA A 19 2.277 3.036 -11.528 1.00 0.00 C ATOM 217 C ALA A 19 1.076 3.903 -11.890 1.00 0.00 C ATOM 218 O ALA A 19 0.954 4.372 -13.022 1.00 0.00 O ATOM 219 CB ALA A 19 3.356 3.154 -12.594 1.00 0.00 C ATOM 0 H ALA A 19 1.664 1.157 -12.226 1.00 0.00 H new ATOM 0 HA ALA A 19 2.678 3.394 -10.580 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.639 4.200 -12.711 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.228 2.573 -12.294 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.975 2.773 -13.541 1.00 0.00 H new ATOM 225 N LYS A 20 0.189 4.112 -10.923 1.00 0.00 N ATOM 226 CA LYS A 20 -1.003 4.923 -11.138 1.00 0.00 C ATOM 227 C LYS A 20 -1.110 6.023 -10.087 1.00 0.00 C ATOM 228 O LYS A 20 -0.388 6.016 -9.089 1.00 0.00 O ATOM 229 CB LYS A 20 -2.256 4.045 -11.103 1.00 0.00 C ATOM 230 CG LYS A 20 -2.506 3.291 -12.397 1.00 0.00 C ATOM 231 CD LYS A 20 -3.989 3.054 -12.627 1.00 0.00 C ATOM 232 CE LYS A 20 -4.621 4.194 -13.411 1.00 0.00 C ATOM 233 NZ LYS A 20 -5.140 5.264 -12.515 1.00 0.00 N ATOM 0 H LYS A 20 0.274 3.730 -9.981 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.922 5.390 -12.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.165 3.329 -10.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.122 4.670 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.093 3.855 -13.233 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.984 2.335 -12.368 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.129 2.118 -13.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.495 2.947 -11.667 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.884 4.618 -14.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.436 3.806 -14.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.042 5.623 -12.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.290 4.876 -11.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.451 6.042 -12.468 1.00 0.00 H new ATOM 247 N THR A 21 -2.018 6.967 -10.315 1.00 0.00 N ATOM 248 CA THR A 21 -2.220 8.073 -9.387 1.00 0.00 C ATOM 249 C THR A 21 -3.697 8.433 -9.275 1.00 0.00 C ATOM 250 O THR A 21 -4.490 8.132 -10.167 1.00 0.00 O ATOM 251 CB THR A 21 -1.431 9.322 -9.821 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.692 9.612 -11.199 1.00 0.00 O ATOM 253 CG2 THR A 21 0.063 9.117 -9.615 1.00 0.00 C ATOM 0 H THR A 21 -2.625 6.988 -11.134 1.00 0.00 H new ATOM 0 HA THR A 21 -1.854 7.741 -8.415 1.00 0.00 H new ATOM 0 HB THR A 21 -1.755 10.161 -9.206 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.188 10.409 -11.467 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.600 10.012 -9.929 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.262 8.925 -8.561 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.399 8.266 -10.208 1.00 0.00 H new ATOM 261 N PHE A 22 -4.061 9.080 -8.173 1.00 0.00 N ATOM 262 CA PHE A 22 -5.444 9.482 -7.943 1.00 0.00 C ATOM 263 C PHE A 22 -5.508 10.799 -7.177 1.00 0.00 C ATOM 264 O PHE A 22 -4.652 11.085 -6.340 1.00 0.00 O ATOM 265 CB PHE A 22 -6.193 8.393 -7.172 1.00 0.00 C ATOM 266 CG PHE A 22 -6.058 7.026 -7.781 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.008 6.195 -7.425 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.981 6.573 -8.709 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.882 4.938 -7.984 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.860 5.316 -9.272 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.810 4.497 -8.908 1.00 0.00 C ATOM 0 H PHE A 22 -3.417 9.337 -7.425 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.920 9.623 -8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.822 8.364 -6.148 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.249 8.656 -7.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.280 6.534 -6.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.805 7.209 -8.996 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.058 4.300 -7.699 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.586 4.975 -9.995 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.714 3.514 -9.344 1.00 0.00 H new ATOM 281 N SER A 23 -6.530 11.598 -7.468 1.00 0.00 N ATOM 282 CA SER A 23 -6.705 12.887 -6.810 1.00 0.00 C ATOM 283 C SER A 23 -7.360 12.715 -5.443 1.00 0.00 C ATOM 284 O SER A 23 -6.905 13.282 -4.448 1.00 0.00 O ATOM 285 CB SER A 23 -7.552 13.818 -7.681 1.00 0.00 C ATOM 286 OG SER A 23 -7.753 15.068 -7.045 1.00 0.00 O ATOM 0 H SER A 23 -7.250 11.375 -8.156 1.00 0.00 H new ATOM 0 HA SER A 23 -5.720 13.331 -6.668 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.060 13.970 -8.642 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.516 13.352 -7.887 1.00 0.00 H new ATOM 0 HG SER A 23 -8.295 15.645 -7.622 1.00 0.00 H new ATOM 292 N LEU A 24 -8.430 11.929 -5.402 1.00 0.00 N ATOM 293 CA LEU A 24 -9.149 11.681 -4.157 1.00 0.00 C ATOM 294 C LEU A 24 -8.779 10.320 -3.576 1.00 0.00 C ATOM 295 O LEU A 24 -8.759 9.315 -4.286 1.00 0.00 O ATOM 296 CB LEU A 24 -10.658 11.754 -4.394 1.00 0.00 C ATOM 297 CG LEU A 24 -11.184 13.065 -4.979 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.590 12.880 -5.527 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.160 14.165 -3.927 1.00 0.00 C ATOM 0 H LEU A 24 -8.819 11.453 -6.216 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.862 12.451 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.940 10.942 -5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.163 11.574 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.533 13.361 -5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.947 13.824 -5.939 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.578 12.123 -6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.254 12.560 -4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.538 15.091 -4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.788 13.876 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.137 14.316 -3.582 1.00 0.00 H new ATOM 311 N LYS A 25 -8.488 10.295 -2.280 1.00 0.00 N ATOM 312 CA LYS A 25 -8.122 9.058 -1.601 1.00 0.00 C ATOM 313 C LYS A 25 -9.111 7.944 -1.929 1.00 0.00 C ATOM 314 O LYS A 25 -8.716 6.824 -2.250 1.00 0.00 O ATOM 315 CB LYS A 25 -8.069 9.279 -0.088 1.00 0.00 C ATOM 316 CG LYS A 25 -7.259 8.228 0.652 1.00 0.00 C ATOM 317 CD LYS A 25 -6.968 8.653 2.082 1.00 0.00 C ATOM 318 CE LYS A 25 -6.083 7.642 2.795 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.637 7.899 2.546 1.00 0.00 N ATOM 0 H LYS A 25 -8.499 11.119 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.135 8.758 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.643 10.262 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.085 9.286 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.803 7.284 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.321 8.053 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.480 9.628 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.905 8.766 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.279 7.679 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.336 6.637 2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.067 7.189 3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.444 7.839 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.389 8.849 2.890 1.00 0.00 H new ATOM 333 N SER A 26 -10.400 8.261 -1.846 1.00 0.00 N ATOM 334 CA SER A 26 -11.446 7.286 -2.132 1.00 0.00 C ATOM 335 C SER A 26 -11.104 6.471 -3.375 1.00 0.00 C ATOM 336 O SER A 26 -11.231 5.247 -3.381 1.00 0.00 O ATOM 337 CB SER A 26 -12.790 7.990 -2.323 1.00 0.00 C ATOM 338 OG SER A 26 -13.228 8.590 -1.117 1.00 0.00 O ATOM 0 H SER A 26 -10.744 9.185 -1.583 1.00 0.00 H new ATOM 0 HA SER A 26 -11.518 6.607 -1.282 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.699 8.750 -3.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.534 7.272 -2.667 1.00 0.00 H new ATOM 0 HG SER A 26 -14.088 9.035 -1.267 1.00 0.00 H new ATOM 344 N GLN A 27 -10.671 7.160 -4.426 1.00 0.00 N ATOM 345 CA GLN A 27 -10.311 6.500 -5.676 1.00 0.00 C ATOM 346 C GLN A 27 -9.179 5.502 -5.458 1.00 0.00 C ATOM 347 O GLN A 27 -9.219 4.381 -5.968 1.00 0.00 O ATOM 348 CB GLN A 27 -9.900 7.536 -6.723 1.00 0.00 C ATOM 349 CG GLN A 27 -10.981 8.561 -7.023 1.00 0.00 C ATOM 350 CD GLN A 27 -10.847 9.164 -8.407 1.00 0.00 C ATOM 351 OE1 GLN A 27 -9.877 9.864 -8.700 1.00 0.00 O ATOM 352 NE2 GLN A 27 -11.822 8.895 -9.268 1.00 0.00 N ATOM 0 H GLN A 27 -10.561 8.174 -4.437 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.185 5.957 -6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.006 8.054 -6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.633 7.021 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.959 8.089 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.938 9.356 -6.279 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.607 8.310 -8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.785 9.273 -10.215 1.00 0.00 H new ATOM 361 N LEU A 28 -8.171 5.915 -4.699 1.00 0.00 N ATOM 362 CA LEU A 28 -7.026 5.056 -4.414 1.00 0.00 C ATOM 363 C LEU A 28 -7.458 3.808 -3.652 1.00 0.00 C ATOM 364 O LEU A 28 -7.079 2.691 -4.006 1.00 0.00 O ATOM 365 CB LEU A 28 -5.977 5.823 -3.607 1.00 0.00 C ATOM 366 CG LEU A 28 -4.798 5.000 -3.085 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.731 4.856 -4.159 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.215 5.639 -1.833 1.00 0.00 C ATOM 0 H LEU A 28 -8.122 6.839 -4.270 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.590 4.746 -5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.585 6.627 -4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.473 6.291 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.160 4.005 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.900 4.268 -3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.155 4.354 -5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.372 5.843 -4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.377 5.040 -1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.868 6.646 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.981 5.689 -1.060 1.00 0.00 H new ATOM 380 N ILE A 29 -8.254 4.005 -2.607 1.00 0.00 N ATOM 381 CA ILE A 29 -8.741 2.894 -1.798 1.00 0.00 C ATOM 382 C ILE A 29 -9.413 1.835 -2.664 1.00 0.00 C ATOM 383 O ILE A 29 -8.985 0.682 -2.699 1.00 0.00 O ATOM 384 CB ILE A 29 -9.737 3.373 -0.725 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.051 4.334 0.248 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.324 2.184 0.021 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.016 5.219 1.004 1.00 0.00 C ATOM 0 H ILE A 29 -8.576 4.923 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.872 2.458 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.550 3.906 -1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.464 3.757 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.353 4.962 -0.306 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.026 2.539 0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.845 1.534 -0.682 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.522 1.626 0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.460 5.874 1.675 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.586 5.823 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.699 4.599 1.585 1.00 0.00 H new ATOM 399 N VAL A 30 -10.470 2.236 -3.365 1.00 0.00 N ATOM 400 CA VAL A 30 -11.201 1.323 -4.235 1.00 0.00 C ATOM 401 C VAL A 30 -10.264 0.636 -5.223 1.00 0.00 C ATOM 402 O VAL A 30 -10.406 -0.554 -5.506 1.00 0.00 O ATOM 403 CB VAL A 30 -12.306 2.057 -5.018 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.044 1.092 -5.933 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.270 2.741 -4.062 1.00 0.00 C ATOM 0 H VAL A 30 -10.838 3.187 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.660 0.572 -3.591 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.840 2.823 -5.638 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.821 1.629 -6.478 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.341 0.653 -6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.500 0.301 -5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.044 3.255 -4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.731 1.995 -3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.727 3.464 -3.453 1.00 0.00 H new ATOM 415 N HIS A 31 -9.305 1.394 -5.745 1.00 0.00 N ATOM 416 CA HIS A 31 -8.342 0.859 -6.701 1.00 0.00 C ATOM 417 C HIS A 31 -7.477 -0.219 -6.055 1.00 0.00 C ATOM 418 O HIS A 31 -7.264 -1.285 -6.632 1.00 0.00 O ATOM 419 CB HIS A 31 -7.458 1.979 -7.249 1.00 0.00 C ATOM 420 CG HIS A 31 -6.293 1.485 -8.051 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.413 1.017 -9.342 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.980 1.390 -7.737 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.224 0.653 -9.788 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.336 0.870 -8.834 1.00 0.00 N ATOM 0 H HIS A 31 -9.174 2.381 -5.522 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.897 0.410 -7.525 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.064 2.637 -7.871 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.088 2.578 -6.417 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.284 0.961 -9.870 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.524 1.671 -6.799 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.014 0.247 -10.766 1.00 0.00 H new ATOM 432 N GLN A 32 -6.980 0.068 -4.856 1.00 0.00 N ATOM 433 CA GLN A 32 -6.137 -0.877 -4.133 1.00 0.00 C ATOM 434 C GLN A 32 -6.783 -2.258 -4.086 1.00 0.00 C ATOM 435 O GLN A 32 -6.114 -3.258 -3.828 1.00 0.00 O ATOM 436 CB GLN A 32 -5.873 -0.375 -2.713 1.00 0.00 C ATOM 437 CG GLN A 32 -4.911 0.800 -2.652 1.00 0.00 C ATOM 438 CD GLN A 32 -4.211 0.912 -1.312 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.830 1.244 -0.301 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.912 0.634 -1.297 1.00 0.00 N ATOM 0 H GLN A 32 -7.146 0.947 -4.365 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.188 -0.958 -4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.819 -0.083 -2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.472 -1.194 -2.116 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.165 0.695 -3.440 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.457 1.722 -2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.439 0.363 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.388 0.692 -0.424 1.00 0.00 H new ATOM 449 N ARG A 33 -8.088 -2.304 -4.335 1.00 0.00 N ATOM 450 CA ARG A 33 -8.824 -3.562 -4.318 1.00 0.00 C ATOM 451 C ARG A 33 -8.791 -4.230 -5.690 1.00 0.00 C ATOM 452 O ARG A 33 -9.773 -4.833 -6.122 1.00 0.00 O ATOM 453 CB ARG A 33 -10.274 -3.323 -3.891 1.00 0.00 C ATOM 454 CG ARG A 33 -10.410 -2.765 -2.484 1.00 0.00 C ATOM 455 CD ARG A 33 -11.858 -2.773 -2.019 1.00 0.00 C ATOM 456 NE ARG A 33 -12.311 -4.115 -1.663 1.00 0.00 N ATOM 457 CZ ARG A 33 -11.891 -4.771 -0.587 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.012 -4.212 0.234 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.350 -5.989 -0.330 1.00 0.00 N ATOM 0 H ARG A 33 -8.657 -1.485 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.344 -4.225 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.742 -2.633 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.822 -4.263 -3.955 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.803 -3.355 -1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.024 -1.746 -2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.966 -2.114 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.494 -2.373 -2.808 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.987 -4.574 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.657 -3.276 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.691 -4.718 1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.026 -6.422 -0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.027 -6.492 0.496 1.00 0.00 H new ATOM 473 N SER A 34 -7.654 -4.117 -6.370 1.00 0.00 N ATOM 474 CA SER A 34 -7.494 -4.706 -7.694 1.00 0.00 C ATOM 475 C SER A 34 -6.263 -5.606 -7.743 1.00 0.00 C ATOM 476 O SER A 34 -6.235 -6.601 -8.468 1.00 0.00 O ATOM 477 CB SER A 34 -7.378 -3.607 -8.753 1.00 0.00 C ATOM 478 OG SER A 34 -8.656 -3.121 -9.125 1.00 0.00 O ATOM 0 H SER A 34 -6.831 -3.623 -6.026 1.00 0.00 H new ATOM 0 HA SER A 34 -8.375 -5.313 -7.904 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.772 -2.788 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.864 -3.997 -9.631 1.00 0.00 H new ATOM 0 HG SER A 34 -8.555 -2.419 -9.801 1.00 0.00 H new ATOM 484 N HIS A 35 -5.246 -5.250 -6.964 1.00 0.00 N ATOM 485 CA HIS A 35 -4.011 -6.026 -6.917 1.00 0.00 C ATOM 486 C HIS A 35 -4.067 -7.069 -5.805 1.00 0.00 C ATOM 487 O HIS A 35 -3.078 -7.306 -5.111 1.00 0.00 O ATOM 488 CB HIS A 35 -2.812 -5.102 -6.706 1.00 0.00 C ATOM 489 CG HIS A 35 -2.722 -3.997 -7.713 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.182 -4.166 -8.970 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.110 -2.702 -7.643 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.239 -3.022 -9.629 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.799 -2.118 -8.846 1.00 0.00 N ATOM 0 H HIS A 35 -5.252 -4.430 -6.357 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.899 -6.543 -7.870 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.869 -4.669 -5.708 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.897 -5.693 -6.745 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.798 -5.038 -9.335 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.577 -2.218 -6.798 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.887 -2.855 -10.636 1.00 0.00 H new ATOM 501 N THR A 36 -5.231 -7.689 -5.640 1.00 0.00 N ATOM 502 CA THR A 36 -5.417 -8.705 -4.611 1.00 0.00 C ATOM 503 C THR A 36 -6.144 -9.924 -5.167 1.00 0.00 C ATOM 504 O THR A 36 -5.826 -11.061 -4.820 1.00 0.00 O ATOM 505 CB THR A 36 -6.209 -8.152 -3.412 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.387 -9.176 -2.427 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.567 -7.627 -3.856 1.00 0.00 C ATOM 0 H THR A 36 -6.060 -7.505 -6.206 1.00 0.00 H new ATOM 0 HA THR A 36 -4.423 -9.000 -4.275 1.00 0.00 H new ATOM 0 HB THR A 36 -5.642 -7.328 -2.980 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.890 -8.815 -1.667 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.108 -7.242 -2.992 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.428 -6.827 -4.583 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.139 -8.436 -4.311 1.00 0.00 H new ATOM 515 N GLY A 37 -7.122 -9.680 -6.034 1.00 0.00 N ATOM 516 CA GLY A 37 -7.879 -10.768 -6.625 1.00 0.00 C ATOM 517 C GLY A 37 -6.992 -11.772 -7.335 1.00 0.00 C ATOM 518 O GLY A 37 -7.083 -12.975 -7.089 1.00 0.00 O ATOM 0 H GLY A 37 -7.404 -8.748 -6.338 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.447 -11.277 -5.846 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.602 -10.362 -7.333 1.00 0.00 H new ATOM 522 N VAL A 38 -6.133 -11.278 -8.221 1.00 0.00 N ATOM 523 CA VAL A 38 -5.227 -12.140 -8.970 1.00 0.00 C ATOM 524 C VAL A 38 -3.771 -11.785 -8.687 1.00 0.00 C ATOM 525 O VAL A 38 -3.403 -10.611 -8.649 1.00 0.00 O ATOM 526 CB VAL A 38 -5.482 -12.041 -10.485 1.00 0.00 C ATOM 527 CG1 VAL A 38 -4.582 -13.005 -11.243 1.00 0.00 C ATOM 528 CG2 VAL A 38 -6.947 -12.311 -10.797 1.00 0.00 C ATOM 0 H VAL A 38 -6.046 -10.285 -8.437 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.420 -13.162 -8.643 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.245 -11.028 -10.810 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -4.777 -12.920 -12.312 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.538 -12.761 -11.044 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -4.785 -14.025 -10.917 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.110 -12.237 -11.872 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.213 -13.312 -10.458 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -7.569 -11.577 -10.285 1.00 0.00 H new ATOM 538 N LYS A 39 -2.946 -12.808 -8.489 1.00 0.00 N ATOM 539 CA LYS A 39 -1.529 -12.606 -8.212 1.00 0.00 C ATOM 540 C LYS A 39 -0.665 -13.339 -9.232 1.00 0.00 C ATOM 541 O LYS A 39 -0.161 -14.434 -8.981 1.00 0.00 O ATOM 542 CB LYS A 39 -1.191 -13.089 -6.799 1.00 0.00 C ATOM 543 CG LYS A 39 0.258 -12.856 -6.407 1.00 0.00 C ATOM 544 CD LYS A 39 0.685 -13.778 -5.278 1.00 0.00 C ATOM 545 CE LYS A 39 2.087 -13.450 -4.790 1.00 0.00 C ATOM 546 NZ LYS A 39 2.075 -12.401 -3.732 1.00 0.00 N ATOM 0 H LYS A 39 -3.235 -13.786 -8.515 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.318 -11.539 -8.285 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.838 -12.579 -6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.412 -14.154 -6.726 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.901 -13.017 -7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.391 -11.818 -6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.019 -13.691 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.650 -14.813 -5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.557 -14.353 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.694 -13.112 -5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.050 -12.206 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.650 -11.531 -4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.517 -12.733 -2.920 1.00 0.00 H new ATOM 560 N PRO A 40 -0.487 -12.724 -10.410 1.00 0.00 N ATOM 561 CA PRO A 40 0.319 -13.300 -11.491 1.00 0.00 C ATOM 562 C PRO A 40 1.808 -13.312 -11.161 1.00 0.00 C ATOM 563 O PRO A 40 2.497 -14.305 -11.393 1.00 0.00 O ATOM 564 CB PRO A 40 0.041 -12.370 -12.675 1.00 0.00 C ATOM 565 CG PRO A 40 -0.342 -11.071 -12.055 1.00 0.00 C ATOM 566 CD PRO A 40 -1.057 -11.417 -10.778 1.00 0.00 C ATOM 0 HA PRO A 40 0.062 -14.342 -11.680 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.921 -12.262 -13.309 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.759 -12.759 -13.305 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.538 -10.459 -11.856 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.987 -10.496 -12.720 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.881 -10.670 -10.004 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.135 -11.476 -10.925 1.00 0.00 H new ATOM 574 N SER A 41 2.298 -12.202 -10.618 1.00 0.00 N ATOM 575 CA SER A 41 3.706 -12.084 -10.259 1.00 0.00 C ATOM 576 C SER A 41 3.898 -11.065 -9.140 1.00 0.00 C ATOM 577 O SER A 41 3.074 -10.172 -8.950 1.00 0.00 O ATOM 578 CB SER A 41 4.533 -11.679 -11.481 1.00 0.00 C ATOM 579 OG SER A 41 4.694 -12.769 -12.372 1.00 0.00 O ATOM 0 H SER A 41 1.741 -11.372 -10.417 1.00 0.00 H new ATOM 0 HA SER A 41 4.048 -13.056 -9.904 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.044 -10.853 -11.997 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.511 -11.320 -11.160 1.00 0.00 H new ATOM 0 HG SER A 41 4.090 -13.496 -12.112 1.00 0.00 H new ATOM 585 N GLY A 42 4.994 -11.207 -8.400 1.00 0.00 N ATOM 586 CA GLY A 42 5.276 -10.293 -7.309 1.00 0.00 C ATOM 587 C GLY A 42 6.630 -10.545 -6.676 1.00 0.00 C ATOM 588 O GLY A 42 7.101 -11.680 -6.599 1.00 0.00 O ATOM 0 H GLY A 42 5.691 -11.939 -8.537 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.236 -9.268 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.500 -10.388 -6.550 1.00 0.00 H new ATOM 592 N PRO A 43 7.280 -9.469 -6.210 1.00 0.00 N ATOM 593 CA PRO A 43 8.598 -9.554 -5.573 1.00 0.00 C ATOM 594 C PRO A 43 8.539 -10.231 -4.208 1.00 0.00 C ATOM 595 O PRO A 43 9.572 -10.535 -3.611 1.00 0.00 O ATOM 596 CB PRO A 43 9.016 -8.089 -5.426 1.00 0.00 C ATOM 597 CG PRO A 43 7.734 -7.331 -5.385 1.00 0.00 C ATOM 598 CD PRO A 43 6.779 -8.085 -6.268 1.00 0.00 C ATOM 0 HA PRO A 43 9.296 -10.154 -6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.597 -7.933 -4.517 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.638 -7.769 -6.262 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.353 -7.264 -4.366 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.872 -6.310 -5.742 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.754 -8.013 -5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.784 -7.698 -7.287 1.00 0.00 H new ATOM 606 N SER A 44 7.325 -10.464 -3.720 1.00 0.00 N ATOM 607 CA SER A 44 7.132 -11.102 -2.423 1.00 0.00 C ATOM 608 C SER A 44 7.170 -12.622 -2.554 1.00 0.00 C ATOM 609 O SER A 44 6.351 -13.216 -3.255 1.00 0.00 O ATOM 610 CB SER A 44 5.801 -10.665 -1.808 1.00 0.00 C ATOM 611 OG SER A 44 5.829 -10.779 -0.396 1.00 0.00 O ATOM 0 H SER A 44 6.460 -10.221 -4.203 1.00 0.00 H new ATOM 0 HA SER A 44 7.946 -10.790 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.589 -9.633 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.993 -11.277 -2.209 1.00 0.00 H new ATOM 0 HG SER A 44 5.512 -11.668 -0.133 1.00 0.00 H new ATOM 617 N SER A 45 8.127 -13.245 -1.875 1.00 0.00 N ATOM 618 CA SER A 45 8.276 -14.695 -1.918 1.00 0.00 C ATOM 619 C SER A 45 7.294 -15.370 -0.964 1.00 0.00 C ATOM 620 O SER A 45 6.692 -16.390 -1.295 1.00 0.00 O ATOM 621 CB SER A 45 9.709 -15.093 -1.558 1.00 0.00 C ATOM 622 OG SER A 45 10.011 -14.752 -0.216 1.00 0.00 O ATOM 0 H SER A 45 8.811 -12.768 -1.288 1.00 0.00 H new ATOM 0 HA SER A 45 8.058 -15.028 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.839 -16.166 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.408 -14.594 -2.229 1.00 0.00 H new ATOM 0 HG SER A 45 10.931 -15.018 -0.010 1.00 0.00 H new ATOM 628 N GLY A 46 7.138 -14.790 0.222 1.00 0.00 N ATOM 629 CA GLY A 46 6.229 -15.349 1.206 1.00 0.00 C ATOM 630 C GLY A 46 5.031 -14.456 1.461 1.00 0.00 C ATOM 631 O GLY A 46 4.916 -13.411 0.822 1.00 0.00 O ATOM 0 H GLY A 46 7.624 -13.944 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.885 -16.325 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.765 -15.509 2.142 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.595 -0.160 -8.681 1.00 0.00 ZN