USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0647 (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 22:sc= 0.905 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -53:sc= 0.351 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0303 X(o=-0.03,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -1.56! C(o=-1.6!,f=-3.3!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 36 THR OG1 : rot -57:sc= 0.65 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.215 -28.074 4.121 1.00 0.00 N ATOM 2 CA GLY A 1 0.055 -26.775 3.495 1.00 0.00 C ATOM 3 C GLY A 1 -0.140 -25.663 4.506 1.00 0.00 C ATOM 4 O GLY A 1 0.200 -25.816 5.680 1.00 0.00 O ATOM 0 H1 GLY A 1 1.036 -28.560 3.707 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.365 -27.951 5.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.641 -28.643 3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.933 -26.558 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.801 -26.803 2.821 1.00 0.00 H new ATOM 8 N SER A 2 -0.687 -24.540 4.052 1.00 0.00 N ATOM 9 CA SER A 2 -0.921 -23.396 4.925 1.00 0.00 C ATOM 10 C SER A 2 -2.392 -23.305 5.318 1.00 0.00 C ATOM 11 O SER A 2 -3.253 -23.920 4.690 1.00 0.00 O ATOM 12 CB SER A 2 -0.485 -22.102 4.234 1.00 0.00 C ATOM 13 OG SER A 2 0.911 -21.898 4.368 1.00 0.00 O ATOM 0 H SER A 2 -0.976 -24.398 3.084 1.00 0.00 H new ATOM 0 HA SER A 2 -0.329 -23.534 5.830 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.750 -22.143 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.022 -21.257 4.665 1.00 0.00 H new ATOM 0 HG SER A 2 1.165 -21.066 3.917 1.00 0.00 H new ATOM 19 N SER A 3 -2.672 -22.532 6.363 1.00 0.00 N ATOM 20 CA SER A 3 -4.038 -22.362 6.844 1.00 0.00 C ATOM 21 C SER A 3 -4.317 -20.901 7.184 1.00 0.00 C ATOM 22 O SER A 3 -3.453 -20.197 7.704 1.00 0.00 O ATOM 23 CB SER A 3 -4.281 -23.239 8.074 1.00 0.00 C ATOM 24 OG SER A 3 -3.666 -22.685 9.224 1.00 0.00 O ATOM 0 H SER A 3 -1.971 -22.014 6.892 1.00 0.00 H new ATOM 0 HA SER A 3 -4.717 -22.668 6.048 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.353 -23.343 8.245 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.889 -24.240 7.894 1.00 0.00 H new ATOM 0 HG SER A 3 -3.837 -23.263 9.997 1.00 0.00 H new ATOM 30 N GLY A 4 -5.532 -20.451 6.884 1.00 0.00 N ATOM 31 CA GLY A 4 -5.904 -19.077 7.164 1.00 0.00 C ATOM 32 C GLY A 4 -7.057 -18.601 6.302 1.00 0.00 C ATOM 33 O GLY A 4 -8.137 -19.191 6.318 1.00 0.00 O ATOM 0 H GLY A 4 -6.265 -21.014 6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.178 -18.985 8.215 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.042 -18.430 7.002 1.00 0.00 H new ATOM 37 N SER A 5 -6.827 -17.531 5.548 1.00 0.00 N ATOM 38 CA SER A 5 -7.857 -16.973 4.680 1.00 0.00 C ATOM 39 C SER A 5 -9.239 -17.123 5.309 1.00 0.00 C ATOM 40 O SER A 5 -10.210 -17.454 4.629 1.00 0.00 O ATOM 41 CB SER A 5 -7.829 -17.660 3.313 1.00 0.00 C ATOM 42 OG SER A 5 -8.183 -19.028 3.423 1.00 0.00 O ATOM 0 H SER A 5 -5.937 -17.033 5.521 1.00 0.00 H new ATOM 0 HA SER A 5 -7.650 -15.911 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.518 -17.156 2.635 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.833 -17.572 2.879 1.00 0.00 H new ATOM 0 HG SER A 5 -8.159 -19.444 2.536 1.00 0.00 H new ATOM 48 N SER A 6 -9.318 -16.878 6.613 1.00 0.00 N ATOM 49 CA SER A 6 -10.579 -16.989 7.336 1.00 0.00 C ATOM 50 C SER A 6 -11.238 -15.622 7.493 1.00 0.00 C ATOM 51 O SER A 6 -10.642 -14.691 8.033 1.00 0.00 O ATOM 52 CB SER A 6 -10.349 -17.618 8.712 1.00 0.00 C ATOM 53 OG SER A 6 -9.710 -18.877 8.596 1.00 0.00 O ATOM 0 H SER A 6 -8.524 -16.601 7.190 1.00 0.00 H new ATOM 0 HA SER A 6 -11.245 -17.630 6.758 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.739 -16.952 9.323 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.303 -17.737 9.225 1.00 0.00 H new ATOM 0 HG SER A 6 -9.248 -18.931 7.734 1.00 0.00 H new ATOM 59 N GLY A 7 -12.474 -15.509 7.016 1.00 0.00 N ATOM 60 CA GLY A 7 -13.195 -14.253 7.113 1.00 0.00 C ATOM 61 C GLY A 7 -13.028 -13.393 5.876 1.00 0.00 C ATOM 62 O GLY A 7 -12.325 -12.382 5.905 1.00 0.00 O ATOM 0 H GLY A 7 -12.989 -16.265 6.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.254 -14.457 7.270 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.843 -13.702 7.985 1.00 0.00 H new ATOM 66 N SER A 8 -13.673 -13.795 4.786 1.00 0.00 N ATOM 67 CA SER A 8 -13.588 -13.056 3.531 1.00 0.00 C ATOM 68 C SER A 8 -13.945 -11.587 3.741 1.00 0.00 C ATOM 69 O SER A 8 -14.759 -11.251 4.599 1.00 0.00 O ATOM 70 CB SER A 8 -14.519 -13.674 2.486 1.00 0.00 C ATOM 71 OG SER A 8 -14.414 -12.998 1.246 1.00 0.00 O ATOM 0 H SER A 8 -14.260 -14.628 4.746 1.00 0.00 H new ATOM 0 HA SER A 8 -12.561 -13.115 3.172 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.272 -14.727 2.352 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.549 -13.631 2.841 1.00 0.00 H new ATOM 0 HG SER A 8 -15.017 -13.413 0.595 1.00 0.00 H new ATOM 77 N GLY A 9 -13.327 -10.716 2.948 1.00 0.00 N ATOM 78 CA GLY A 9 -13.591 -9.293 3.062 1.00 0.00 C ATOM 79 C GLY A 9 -12.334 -8.490 3.331 1.00 0.00 C ATOM 80 O GLY A 9 -11.875 -8.408 4.469 1.00 0.00 O ATOM 0 H GLY A 9 -12.649 -10.970 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.055 -8.938 2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.306 -9.123 3.867 1.00 0.00 H new ATOM 84 N GLU A 10 -11.776 -7.897 2.280 1.00 0.00 N ATOM 85 CA GLU A 10 -10.563 -7.098 2.408 1.00 0.00 C ATOM 86 C GLU A 10 -10.688 -5.790 1.632 1.00 0.00 C ATOM 87 O GLU A 10 -11.145 -5.774 0.489 1.00 0.00 O ATOM 88 CB GLU A 10 -9.351 -7.887 1.909 1.00 0.00 C ATOM 89 CG GLU A 10 -8.024 -7.347 2.412 1.00 0.00 C ATOM 90 CD GLU A 10 -7.430 -6.302 1.487 1.00 0.00 C ATOM 91 OE1 GLU A 10 -6.907 -6.684 0.419 1.00 0.00 O ATOM 92 OE2 GLU A 10 -7.489 -5.103 1.830 1.00 0.00 O ATOM 0 H GLU A 10 -12.145 -7.955 1.331 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.424 -6.862 3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.452 -8.927 2.220 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.347 -7.879 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.165 -6.913 3.402 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.319 -8.171 2.523 1.00 0.00 H new ATOM 99 N LYS A 11 -10.278 -4.694 2.262 1.00 0.00 N ATOM 100 CA LYS A 11 -10.342 -3.381 1.633 1.00 0.00 C ATOM 101 C LYS A 11 -9.972 -3.466 0.155 1.00 0.00 C ATOM 102 O LYS A 11 -9.105 -4.242 -0.248 1.00 0.00 O ATOM 103 CB LYS A 11 -9.407 -2.403 2.348 1.00 0.00 C ATOM 104 CG LYS A 11 -10.051 -1.700 3.531 1.00 0.00 C ATOM 105 CD LYS A 11 -9.022 -1.324 4.584 1.00 0.00 C ATOM 106 CE LYS A 11 -8.759 -2.475 5.543 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.712 -2.472 6.687 1.00 0.00 N ATOM 0 H LYS A 11 -9.898 -4.690 3.208 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.367 -3.018 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.525 -2.943 2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.063 -1.654 1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.565 -0.803 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.806 -2.349 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.091 -1.035 4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.372 -0.456 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.839 -3.420 5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.739 -2.408 5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.500 -3.271 7.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.618 -1.581 7.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.684 -2.562 6.329 1.00 0.00 H new ATOM 121 N PRO A 12 -10.642 -2.650 -0.672 1.00 0.00 N ATOM 122 CA PRO A 12 -10.398 -2.614 -2.117 1.00 0.00 C ATOM 123 C PRO A 12 -9.041 -2.010 -2.461 1.00 0.00 C ATOM 124 O PRO A 12 -8.404 -2.406 -3.437 1.00 0.00 O ATOM 125 CB PRO A 12 -11.528 -1.727 -2.645 1.00 0.00 C ATOM 126 CG PRO A 12 -11.902 -0.863 -1.491 1.00 0.00 C ATOM 127 CD PRO A 12 -11.688 -1.700 -0.260 1.00 0.00 C ATOM 0 HA PRO A 12 -10.383 -3.613 -2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.198 -1.130 -3.496 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.375 -2.324 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.288 0.037 -1.462 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.940 -0.539 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.369 -1.094 0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.601 -2.213 0.041 1.00 0.00 H new ATOM 135 N TYR A 13 -8.605 -1.049 -1.654 1.00 0.00 N ATOM 136 CA TYR A 13 -7.324 -0.388 -1.875 1.00 0.00 C ATOM 137 C TYR A 13 -6.282 -0.870 -0.870 1.00 0.00 C ATOM 138 O TYR A 13 -6.528 -0.891 0.336 1.00 0.00 O ATOM 139 CB TYR A 13 -7.485 1.129 -1.771 1.00 0.00 C ATOM 140 CG TYR A 13 -8.678 1.665 -2.530 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.620 1.861 -3.905 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.862 1.976 -1.873 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.708 2.351 -4.602 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.954 2.465 -2.563 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.872 2.651 -3.927 1.00 0.00 C ATOM 146 OH TYR A 13 -11.958 3.139 -4.618 1.00 0.00 O ATOM 0 H TYR A 13 -9.120 -0.710 -0.841 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.981 -0.643 -2.878 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.579 1.405 -0.721 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.581 1.608 -2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.710 1.627 -4.437 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.930 1.833 -0.805 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.647 2.498 -5.670 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.867 2.700 -2.037 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.698 3.298 -3.995 1.00 0.00 H new ATOM 156 N LYS A 14 -5.117 -1.257 -1.376 1.00 0.00 N ATOM 157 CA LYS A 14 -4.034 -1.738 -0.526 1.00 0.00 C ATOM 158 C LYS A 14 -2.689 -1.196 -0.999 1.00 0.00 C ATOM 159 O LYS A 14 -2.393 -1.198 -2.194 1.00 0.00 O ATOM 160 CB LYS A 14 -4.005 -3.268 -0.518 1.00 0.00 C ATOM 161 CG LYS A 14 -3.238 -3.856 0.654 1.00 0.00 C ATOM 162 CD LYS A 14 -2.608 -5.191 0.294 1.00 0.00 C ATOM 163 CE LYS A 14 -1.633 -5.654 1.366 1.00 0.00 C ATOM 164 NZ LYS A 14 -0.849 -6.841 0.927 1.00 0.00 N ATOM 0 H LYS A 14 -4.898 -1.247 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.214 -1.379 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.028 -3.642 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.557 -3.619 -1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.461 -3.159 0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.911 -3.987 1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.389 -5.940 0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.087 -5.104 -0.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.952 -4.840 1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.182 -5.898 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.196 -7.126 1.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.497 -7.626 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.305 -6.601 0.074 1.00 0.00 H new ATOM 178 N CYS A 15 -1.878 -0.733 -0.053 1.00 0.00 N ATOM 179 CA CYS A 15 -0.564 -0.188 -0.372 1.00 0.00 C ATOM 180 C CYS A 15 0.420 -1.305 -0.712 1.00 0.00 C ATOM 181 O CYS A 15 0.700 -2.172 0.116 1.00 0.00 O ATOM 182 CB CYS A 15 -0.031 0.636 0.801 1.00 0.00 C ATOM 183 SG CYS A 15 1.708 1.147 0.623 1.00 0.00 S ATOM 0 H CYS A 15 -2.108 -0.725 0.941 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.669 0.459 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.650 1.526 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.135 0.054 1.717 1.00 0.00 H new ATOM 188 N SER A 16 0.941 -1.276 -1.934 1.00 0.00 N ATOM 189 CA SER A 16 1.890 -2.287 -2.385 1.00 0.00 C ATOM 190 C SER A 16 3.325 -1.798 -2.215 1.00 0.00 C ATOM 191 O SER A 16 4.158 -1.965 -3.106 1.00 0.00 O ATOM 192 CB SER A 16 1.631 -2.643 -3.850 1.00 0.00 C ATOM 193 OG SER A 16 2.391 -3.773 -4.242 1.00 0.00 O ATOM 0 H SER A 16 0.722 -0.563 -2.630 1.00 0.00 H new ATOM 0 HA SER A 16 1.753 -3.178 -1.772 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.570 -2.846 -3.996 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.883 -1.793 -4.484 1.00 0.00 H new ATOM 0 HG SER A 16 3.336 -3.621 -4.030 1.00 0.00 H new ATOM 199 N GLU A 17 3.606 -1.194 -1.065 1.00 0.00 N ATOM 200 CA GLU A 17 4.940 -0.680 -0.778 1.00 0.00 C ATOM 201 C GLU A 17 5.416 -1.139 0.597 1.00 0.00 C ATOM 202 O GLU A 17 6.565 -1.550 0.764 1.00 0.00 O ATOM 203 CB GLU A 17 4.948 0.849 -0.849 1.00 0.00 C ATOM 204 CG GLU A 17 4.654 1.396 -2.235 1.00 0.00 C ATOM 205 CD GLU A 17 5.677 0.956 -3.265 1.00 0.00 C ATOM 206 OE1 GLU A 17 6.879 1.221 -3.056 1.00 0.00 O ATOM 207 OE2 GLU A 17 5.276 0.348 -4.279 1.00 0.00 O ATOM 0 H GLU A 17 2.928 -1.049 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 17 5.623 -1.075 -1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.210 1.241 -0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.922 1.214 -0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.663 1.067 -2.549 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.630 2.485 -2.194 1.00 0.00 H new ATOM 214 N CYS A 18 4.525 -1.065 1.580 1.00 0.00 N ATOM 215 CA CYS A 18 4.852 -1.472 2.941 1.00 0.00 C ATOM 216 C CYS A 18 3.930 -2.593 3.411 1.00 0.00 C ATOM 217 O CYS A 18 4.378 -3.573 4.005 1.00 0.00 O ATOM 218 CB CYS A 18 4.747 -0.277 3.892 1.00 0.00 C ATOM 219 SG CYS A 18 3.091 0.480 3.952 1.00 0.00 S ATOM 0 H CYS A 18 3.570 -0.727 1.459 1.00 0.00 H new ATOM 0 HA CYS A 18 5.877 -1.843 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.024 -0.599 4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.470 0.480 3.589 1.00 0.00 H new ATOM 224 N GLY A 19 2.637 -2.441 3.140 1.00 0.00 N ATOM 225 CA GLY A 19 1.672 -3.447 3.541 1.00 0.00 C ATOM 226 C GLY A 19 0.497 -2.856 4.295 1.00 0.00 C ATOM 227 O GLY A 19 -0.045 -3.482 5.206 1.00 0.00 O ATOM 0 H GLY A 19 2.241 -1.639 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.307 -3.969 2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.165 -4.190 4.168 1.00 0.00 H new ATOM 231 N LYS A 20 0.102 -1.645 3.917 1.00 0.00 N ATOM 232 CA LYS A 20 -1.015 -0.967 4.563 1.00 0.00 C ATOM 233 C LYS A 20 -2.291 -1.117 3.741 1.00 0.00 C ATOM 234 O LYS A 20 -2.246 -1.497 2.572 1.00 0.00 O ATOM 235 CB LYS A 20 -0.694 0.517 4.760 1.00 0.00 C ATOM 236 CG LYS A 20 0.265 0.784 5.906 1.00 0.00 C ATOM 237 CD LYS A 20 0.692 2.242 5.948 1.00 0.00 C ATOM 238 CE LYS A 20 1.899 2.444 6.852 1.00 0.00 C ATOM 239 NZ LYS A 20 1.503 2.601 8.279 1.00 0.00 N ATOM 0 H LYS A 20 0.540 -1.112 3.165 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.174 -1.430 5.537 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.266 0.913 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.622 1.060 4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.211 0.516 6.849 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.145 0.149 5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.930 2.582 4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.137 2.855 6.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.573 1.593 6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.451 3.327 6.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.353 2.736 8.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.880 3.428 8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.999 1.748 8.595 1.00 0.00 H new ATOM 253 N ALA A 21 -3.428 -0.814 4.360 1.00 0.00 N ATOM 254 CA ALA A 21 -4.715 -0.911 3.684 1.00 0.00 C ATOM 255 C ALA A 21 -5.698 0.122 4.224 1.00 0.00 C ATOM 256 O ALA A 21 -5.699 0.430 5.416 1.00 0.00 O ATOM 257 CB ALA A 21 -5.285 -2.314 3.834 1.00 0.00 C ATOM 0 H ALA A 21 -3.483 -0.499 5.329 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.558 -0.706 2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.247 -2.372 3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.597 -3.035 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.421 -2.540 4.892 1.00 0.00 H new ATOM 263 N PHE A 22 -6.535 0.655 3.339 1.00 0.00 N ATOM 264 CA PHE A 22 -7.522 1.655 3.727 1.00 0.00 C ATOM 265 C PHE A 22 -8.837 1.439 2.982 1.00 0.00 C ATOM 266 O PHE A 22 -8.870 0.798 1.931 1.00 0.00 O ATOM 267 CB PHE A 22 -6.991 3.062 3.448 1.00 0.00 C ATOM 268 CG PHE A 22 -5.541 3.236 3.800 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.548 2.770 2.953 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.170 3.864 4.978 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.213 2.928 3.274 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.837 4.026 5.304 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.857 3.556 4.451 1.00 0.00 C ATOM 0 H PHE A 22 -6.549 0.411 2.349 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.708 1.550 4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.130 3.291 2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.583 3.783 4.012 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.821 2.278 2.031 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.932 4.231 5.650 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.449 2.561 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.562 4.519 6.224 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.814 3.680 4.704 1.00 0.00 H new ATOM 283 N HIS A 23 -9.919 1.978 3.535 1.00 0.00 N ATOM 284 CA HIS A 23 -11.236 1.845 2.924 1.00 0.00 C ATOM 285 C HIS A 23 -11.493 2.978 1.934 1.00 0.00 C ATOM 286 O HIS A 23 -12.122 2.776 0.895 1.00 0.00 O ATOM 287 CB HIS A 23 -12.322 1.837 4.000 1.00 0.00 C ATOM 288 CG HIS A 23 -13.695 1.570 3.463 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.257 0.311 3.425 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.620 2.409 2.942 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.468 0.387 2.903 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.713 1.650 2.602 1.00 0.00 N ATOM 0 H HIS A 23 -9.909 2.511 4.405 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.264 0.899 2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.078 1.079 4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.322 2.799 4.512 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.518 3.477 2.817 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.143 -0.442 2.749 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.574 2.004 2.185 1.00 0.00 H new ATOM 300 N ARG A 24 -11.003 4.168 2.264 1.00 0.00 N ATOM 301 CA ARG A 24 -11.182 5.333 1.406 1.00 0.00 C ATOM 302 C ARG A 24 -9.909 5.627 0.617 1.00 0.00 C ATOM 303 O ARG A 24 -8.916 6.098 1.172 1.00 0.00 O ATOM 304 CB ARG A 24 -11.570 6.554 2.241 1.00 0.00 C ATOM 305 CG ARG A 24 -12.927 6.426 2.913 1.00 0.00 C ATOM 306 CD ARG A 24 -12.808 5.799 4.294 1.00 0.00 C ATOM 307 NE ARG A 24 -14.106 5.672 4.951 1.00 0.00 N ATOM 308 CZ ARG A 24 -14.268 5.161 6.166 1.00 0.00 C ATOM 309 NH1 ARG A 24 -13.218 4.732 6.853 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.481 5.080 6.697 1.00 0.00 N ATOM 0 H ARG A 24 -10.479 4.351 3.120 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.984 5.114 0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.810 6.718 3.005 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.573 7.436 1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.387 7.411 2.998 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.586 5.819 2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.348 4.815 4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.147 6.406 4.912 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.934 5.993 4.449 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.284 4.794 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.345 4.340 7.786 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.291 5.410 6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.604 4.687 7.630 1.00 0.00 H new ATOM 324 N HIS A 25 -9.946 5.345 -0.682 1.00 0.00 N ATOM 325 CA HIS A 25 -8.796 5.579 -1.548 1.00 0.00 C ATOM 326 C HIS A 25 -8.072 6.863 -1.155 1.00 0.00 C ATOM 327 O HIS A 25 -6.842 6.908 -1.113 1.00 0.00 O ATOM 328 CB HIS A 25 -9.238 5.656 -3.009 1.00 0.00 C ATOM 329 CG HIS A 25 -8.231 6.306 -3.907 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.922 7.649 -3.844 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.458 5.790 -4.891 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.005 7.930 -4.752 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.706 6.819 -5.401 1.00 0.00 N ATOM 0 H HIS A 25 -10.760 4.954 -1.157 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.107 4.743 -1.429 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.439 4.648 -3.372 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.175 6.209 -3.068 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.437 4.760 -5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.573 8.903 -4.933 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.027 6.739 -6.158 1.00 0.00 H new ATOM 341 N THR A 26 -8.843 7.907 -0.867 1.00 0.00 N ATOM 342 CA THR A 26 -8.276 9.192 -0.480 1.00 0.00 C ATOM 343 C THR A 26 -7.134 9.012 0.514 1.00 0.00 C ATOM 344 O THR A 26 -5.995 9.391 0.241 1.00 0.00 O ATOM 345 CB THR A 26 -9.343 10.112 0.143 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.405 10.333 -0.791 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.736 11.445 0.553 1.00 0.00 C ATOM 0 H THR A 26 -9.862 7.887 -0.895 1.00 0.00 H new ATOM 0 HA THR A 26 -7.893 9.655 -1.389 1.00 0.00 H new ATOM 0 HB THR A 26 -9.738 9.622 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.080 10.917 -0.387 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.509 12.077 0.990 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.948 11.276 1.286 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.316 11.939 -0.323 1.00 0.00 H new ATOM 355 N HIS A 27 -7.446 8.431 1.668 1.00 0.00 N ATOM 356 CA HIS A 27 -6.444 8.199 2.703 1.00 0.00 C ATOM 357 C HIS A 27 -5.211 7.514 2.121 1.00 0.00 C ATOM 358 O HIS A 27 -4.093 8.016 2.245 1.00 0.00 O ATOM 359 CB HIS A 27 -7.031 7.348 3.829 1.00 0.00 C ATOM 360 CG HIS A 27 -8.087 8.053 4.624 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.014 7.388 5.400 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.359 9.371 4.762 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.812 8.268 5.979 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.435 9.479 5.609 1.00 0.00 N ATOM 0 H HIS A 27 -8.384 8.112 1.910 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.144 9.166 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.455 6.439 3.403 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.227 7.042 4.499 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.829 10.187 4.293 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.633 8.037 6.642 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.872 10.352 5.904 1.00 0.00 H new ATOM 372 N LEU A 28 -5.422 6.365 1.489 1.00 0.00 N ATOM 373 CA LEU A 28 -4.327 5.610 0.888 1.00 0.00 C ATOM 374 C LEU A 28 -3.375 6.536 0.137 1.00 0.00 C ATOM 375 O LEU A 28 -2.169 6.528 0.377 1.00 0.00 O ATOM 376 CB LEU A 28 -4.877 4.545 -0.062 1.00 0.00 C ATOM 377 CG LEU A 28 -3.861 3.895 -1.002 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.906 3.004 -0.222 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.571 3.099 -2.086 1.00 0.00 C ATOM 0 H LEU A 28 -6.341 5.935 1.379 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.772 5.121 1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.344 3.761 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.664 4.997 -0.666 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.280 4.684 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.190 2.550 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.372 3.602 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.470 2.221 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.832 2.643 -2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.177 2.319 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.213 3.764 -2.664 1.00 0.00 H new ATOM 391 N ASN A 29 -3.928 7.332 -0.772 1.00 0.00 N ATOM 392 CA ASN A 29 -3.128 8.265 -1.558 1.00 0.00 C ATOM 393 C ASN A 29 -2.318 9.186 -0.650 1.00 0.00 C ATOM 394 O ASN A 29 -1.115 9.360 -0.841 1.00 0.00 O ATOM 395 CB ASN A 29 -4.029 9.096 -2.473 1.00 0.00 C ATOM 396 CG ASN A 29 -3.239 9.890 -3.496 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.219 9.426 -4.006 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.709 11.095 -3.801 1.00 0.00 N ATOM 0 H ASN A 29 -4.926 7.350 -0.983 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.436 7.686 -2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.726 8.436 -2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.625 9.779 -1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.220 11.675 -4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.558 11.439 -3.353 1.00 0.00 H new ATOM 405 N GLU A 30 -2.987 9.772 0.338 1.00 0.00 N ATOM 406 CA GLU A 30 -2.330 10.675 1.275 1.00 0.00 C ATOM 407 C GLU A 30 -1.137 9.995 1.940 1.00 0.00 C ATOM 408 O GLU A 30 -0.148 10.644 2.282 1.00 0.00 O ATOM 409 CB GLU A 30 -3.319 11.150 2.341 1.00 0.00 C ATOM 410 CG GLU A 30 -2.985 12.515 2.917 1.00 0.00 C ATOM 411 CD GLU A 30 -1.986 12.439 4.056 1.00 0.00 C ATOM 412 OE1 GLU A 30 -2.001 11.429 4.790 1.00 0.00 O ATOM 413 OE2 GLU A 30 -1.190 13.388 4.212 1.00 0.00 O ATOM 0 H GLU A 30 -3.983 9.637 0.510 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.970 11.538 0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.319 11.183 1.908 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.346 10.420 3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.583 13.150 2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.900 12.989 3.272 1.00 0.00 H new ATOM 420 N HIS A 31 -1.237 8.681 2.121 1.00 0.00 N ATOM 421 CA HIS A 31 -0.168 7.912 2.746 1.00 0.00 C ATOM 422 C HIS A 31 1.025 7.775 1.803 1.00 0.00 C ATOM 423 O HIS A 31 2.148 8.141 2.151 1.00 0.00 O ATOM 424 CB HIS A 31 -0.675 6.527 3.148 1.00 0.00 C ATOM 425 CG HIS A 31 0.415 5.512 3.307 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.354 5.567 4.315 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.711 4.410 2.578 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.182 4.544 4.199 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.813 3.826 3.153 1.00 0.00 N ATOM 0 H HIS A 31 -2.048 8.128 1.843 1.00 0.00 H new ATOM 0 HA HIS A 31 0.156 8.446 3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.224 6.608 4.086 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.381 6.175 2.395 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.402 6.285 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.180 4.056 1.707 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.018 4.331 4.849 1.00 0.00 H new ATOM 437 N ARG A 32 0.772 7.246 0.611 1.00 0.00 N ATOM 438 CA ARG A 32 1.825 7.059 -0.381 1.00 0.00 C ATOM 439 C ARG A 32 2.775 8.253 -0.396 1.00 0.00 C ATOM 440 O ARG A 32 3.964 8.110 -0.683 1.00 0.00 O ATOM 441 CB ARG A 32 1.217 6.860 -1.770 1.00 0.00 C ATOM 442 CG ARG A 32 0.804 5.425 -2.054 1.00 0.00 C ATOM 443 CD ARG A 32 -0.331 5.361 -3.064 1.00 0.00 C ATOM 444 NE ARG A 32 -1.002 4.064 -3.052 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.539 2.991 -3.682 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.593 3.059 -4.371 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.207 1.846 -3.624 1.00 0.00 N ATOM 0 H ARG A 32 -0.152 6.939 0.308 1.00 0.00 H new ATOM 0 HA ARG A 32 2.392 6.168 -0.109 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.346 7.507 -1.872 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.939 7.177 -2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.661 4.867 -2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.494 4.944 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.055 6.146 -2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.060 5.557 -4.062 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.875 3.978 -2.531 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.110 3.937 -4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.946 2.233 -4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.077 1.790 -3.095 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.850 1.022 -4.108 1.00 0.00 H new ATOM 461 N ARG A 33 2.243 9.431 -0.086 1.00 0.00 N ATOM 462 CA ARG A 33 3.042 10.649 -0.066 1.00 0.00 C ATOM 463 C ARG A 33 4.392 10.403 0.603 1.00 0.00 C ATOM 464 O ARG A 33 5.425 10.881 0.133 1.00 0.00 O ATOM 465 CB ARG A 33 2.294 11.764 0.667 1.00 0.00 C ATOM 466 CG ARG A 33 1.249 12.461 -0.189 1.00 0.00 C ATOM 467 CD ARG A 33 0.462 13.484 0.615 1.00 0.00 C ATOM 468 NE ARG A 33 1.160 14.763 0.708 1.00 0.00 N ATOM 469 CZ ARG A 33 1.371 15.562 -0.332 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.940 15.215 -1.537 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.015 16.711 -0.168 1.00 0.00 N ATOM 0 H ARG A 33 1.261 9.567 0.155 1.00 0.00 H new ATOM 0 HA ARG A 33 3.217 10.955 -1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.809 11.346 1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.014 12.502 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.736 12.954 -1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.566 11.721 -0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.513 13.636 0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.282 13.096 1.618 1.00 0.00 H new ATOM 0 HE ARG A 33 1.504 15.059 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.445 14.333 -1.667 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.103 15.830 -2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.348 16.981 0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.176 17.324 -0.967 1.00 0.00 H new ATOM 485 N ILE A 34 4.374 9.656 1.702 1.00 0.00 N ATOM 486 CA ILE A 34 5.596 9.347 2.434 1.00 0.00 C ATOM 487 C ILE A 34 6.448 8.333 1.679 1.00 0.00 C ATOM 488 O ILE A 34 7.673 8.319 1.805 1.00 0.00 O ATOM 489 CB ILE A 34 5.286 8.795 3.838 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.838 7.335 3.749 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.219 9.641 4.517 1.00 0.00 C ATOM 492 CD1 ILE A 34 5.979 6.346 3.834 1.00 0.00 C ATOM 0 H ILE A 34 3.527 9.254 2.105 1.00 0.00 H new ATOM 0 HA ILE A 34 6.149 10.281 2.533 1.00 0.00 H new ATOM 0 HB ILE A 34 6.195 8.841 4.438 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.131 7.131 4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.306 7.183 2.810 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.011 9.238 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.573 10.668 4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.307 9.624 3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.587 5.331 3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.676 6.523 3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.498 6.470 4.785 1.00 0.00 H new ATOM 504 N HIS A 35 5.792 7.487 0.891 1.00 0.00 N ATOM 505 CA HIS A 35 6.490 6.471 0.111 1.00 0.00 C ATOM 506 C HIS A 35 7.253 7.104 -1.048 1.00 0.00 C ATOM 507 O HIS A 35 8.302 6.608 -1.461 1.00 0.00 O ATOM 508 CB HIS A 35 5.498 5.435 -0.420 1.00 0.00 C ATOM 509 CG HIS A 35 5.274 4.286 0.514 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.286 3.449 0.934 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.145 3.838 1.111 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.789 2.535 1.748 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.492 2.749 1.872 1.00 0.00 N ATOM 0 H HIS A 35 4.779 7.485 0.776 1.00 0.00 H new ATOM 0 HA HIS A 35 7.207 5.975 0.765 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.544 5.925 -0.616 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.861 5.052 -1.374 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.265 3.524 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.156 4.259 1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.348 1.747 2.230 1.00 0.00 H new ATOM 521 N THR A 36 6.719 8.203 -1.572 1.00 0.00 N ATOM 522 CA THR A 36 7.348 8.903 -2.685 1.00 0.00 C ATOM 523 C THR A 36 8.441 9.845 -2.195 1.00 0.00 C ATOM 524 O THR A 36 8.649 10.918 -2.759 1.00 0.00 O ATOM 525 CB THR A 36 6.316 9.710 -3.496 1.00 0.00 C ATOM 526 OG1 THR A 36 6.922 10.221 -4.689 1.00 0.00 O ATOM 527 CG2 THR A 36 5.759 10.860 -2.671 1.00 0.00 C ATOM 0 H THR A 36 5.852 8.628 -1.243 1.00 0.00 H new ATOM 0 HA THR A 36 7.790 8.142 -3.328 1.00 0.00 H new ATOM 0 HB THR A 36 5.495 9.044 -3.762 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.696 10.773 -4.452 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.033 11.415 -3.265 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.273 10.466 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.572 11.525 -2.378 1.00 0.00 H new ATOM 535 N GLY A 37 9.139 9.436 -1.140 1.00 0.00 N ATOM 536 CA GLY A 37 10.204 10.256 -0.592 1.00 0.00 C ATOM 537 C GLY A 37 9.891 11.737 -0.663 1.00 0.00 C ATOM 538 O GLY A 37 10.230 12.404 -1.640 1.00 0.00 O ATOM 0 H GLY A 37 8.986 8.552 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.378 9.974 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.128 10.057 -1.135 1.00 0.00 H new ATOM 542 N TYR A 38 9.240 12.253 0.374 1.00 0.00 N ATOM 543 CA TYR A 38 8.876 13.664 0.423 1.00 0.00 C ATOM 544 C TYR A 38 9.980 14.488 1.080 1.00 0.00 C ATOM 545 O TYR A 38 10.018 14.634 2.301 1.00 0.00 O ATOM 546 CB TYR A 38 7.564 13.848 1.187 1.00 0.00 C ATOM 547 CG TYR A 38 6.992 15.243 1.080 1.00 0.00 C ATOM 548 CD1 TYR A 38 7.451 16.269 1.897 1.00 0.00 C ATOM 549 CD2 TYR A 38 5.991 15.536 0.161 1.00 0.00 C ATOM 550 CE1 TYR A 38 6.930 17.545 1.802 1.00 0.00 C ATOM 551 CE2 TYR A 38 5.465 16.809 0.059 1.00 0.00 C ATOM 552 CZ TYR A 38 5.938 17.810 0.882 1.00 0.00 C ATOM 553 OH TYR A 38 5.417 19.080 0.784 1.00 0.00 O ATOM 0 H TYR A 38 8.954 11.715 1.192 1.00 0.00 H new ATOM 0 HA TYR A 38 8.745 14.015 -0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.831 13.134 0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.729 13.612 2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.228 16.065 2.619 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.618 14.755 -0.485 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.298 18.331 2.445 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.688 17.020 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 38 4.728 19.098 0.087 1.00 0.00 H new ATOM 563 N ARG A 39 10.876 15.026 0.258 1.00 0.00 N ATOM 564 CA ARG A 39 11.981 15.835 0.757 1.00 0.00 C ATOM 565 C ARG A 39 11.820 17.293 0.337 1.00 0.00 C ATOM 566 O ARG A 39 11.343 17.601 -0.755 1.00 0.00 O ATOM 567 CB ARG A 39 13.314 15.289 0.242 1.00 0.00 C ATOM 568 CG ARG A 39 13.566 13.839 0.622 1.00 0.00 C ATOM 569 CD ARG A 39 14.527 13.168 -0.347 1.00 0.00 C ATOM 570 NE ARG A 39 15.165 11.993 0.240 1.00 0.00 N ATOM 571 CZ ARG A 39 16.307 11.479 -0.201 1.00 0.00 C ATOM 572 NH1 ARG A 39 16.934 12.034 -1.229 1.00 0.00 N ATOM 573 NH2 ARG A 39 16.824 10.407 0.385 1.00 0.00 N ATOM 0 H ARG A 39 10.858 14.916 -0.756 1.00 0.00 H new ATOM 0 HA ARG A 39 11.972 15.785 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 39 13.339 15.381 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 39 14.124 15.904 0.633 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.974 13.792 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.621 13.295 0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.988 12.875 -1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.292 13.882 -0.651 1.00 0.00 H new ATOM 0 HE ARG A 39 14.708 11.542 1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.539 12.858 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 39 17.811 11.637 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.344 9.977 1.175 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.701 10.013 0.045 1.00 0.00 H new ATOM 587 N PRO A 40 12.226 18.213 1.225 1.00 0.00 N ATOM 588 CA PRO A 40 12.137 19.654 0.969 1.00 0.00 C ATOM 589 C PRO A 40 13.118 20.114 -0.104 1.00 0.00 C ATOM 590 O PRO A 40 12.740 20.808 -1.048 1.00 0.00 O ATOM 591 CB PRO A 40 12.493 20.277 2.321 1.00 0.00 C ATOM 592 CG PRO A 40 13.330 19.251 3.003 1.00 0.00 C ATOM 593 CD PRO A 40 12.804 17.918 2.547 1.00 0.00 C ATOM 0 HA PRO A 40 11.154 19.942 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.038 21.212 2.194 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.598 20.506 2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.381 19.367 2.739 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.261 19.348 4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.598 17.174 2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.055 17.525 3.234 1.00 0.00 H new ATOM 601 N SER A 41 14.379 19.721 0.046 1.00 0.00 N ATOM 602 CA SER A 41 15.415 20.096 -0.909 1.00 0.00 C ATOM 603 C SER A 41 15.318 19.252 -2.176 1.00 0.00 C ATOM 604 O SER A 41 15.224 18.027 -2.113 1.00 0.00 O ATOM 605 CB SER A 41 16.801 19.935 -0.280 1.00 0.00 C ATOM 606 OG SER A 41 16.952 20.785 0.844 1.00 0.00 O ATOM 0 H SER A 41 14.708 19.143 0.820 1.00 0.00 H new ATOM 0 HA SER A 41 15.265 21.142 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.949 18.898 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.568 20.164 -1.019 1.00 0.00 H new ATOM 0 HG SER A 41 17.845 20.662 1.229 1.00 0.00 H new ATOM 612 N GLY A 42 15.342 19.917 -3.327 1.00 0.00 N ATOM 613 CA GLY A 42 15.256 19.212 -4.592 1.00 0.00 C ATOM 614 C GLY A 42 16.609 19.043 -5.255 1.00 0.00 C ATOM 615 O GLY A 42 17.656 19.220 -4.632 1.00 0.00 O ATOM 0 H GLY A 42 15.419 20.931 -3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.810 18.231 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.591 19.756 -5.263 1.00 0.00 H new ATOM 619 N PRO A 43 16.598 18.690 -6.549 1.00 0.00 N ATOM 620 CA PRO A 43 17.826 18.487 -7.324 1.00 0.00 C ATOM 621 C PRO A 43 18.568 19.793 -7.586 1.00 0.00 C ATOM 622 O PRO A 43 19.752 19.788 -7.923 1.00 0.00 O ATOM 623 CB PRO A 43 17.320 17.887 -8.639 1.00 0.00 C ATOM 624 CG PRO A 43 15.916 18.369 -8.760 1.00 0.00 C ATOM 625 CD PRO A 43 15.387 18.461 -7.355 1.00 0.00 C ATOM 0 HA PRO A 43 18.541 17.854 -6.798 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.926 18.216 -9.483 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.364 16.798 -8.620 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.878 19.339 -9.256 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.318 17.682 -9.358 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.672 19.277 -7.247 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.874 17.546 -7.058 1.00 0.00 H new ATOM 633 N SER A 44 17.866 20.910 -7.427 1.00 0.00 N ATOM 634 CA SER A 44 18.458 22.224 -7.649 1.00 0.00 C ATOM 635 C SER A 44 18.180 23.152 -6.470 1.00 0.00 C ATOM 636 O SER A 44 17.377 22.835 -5.593 1.00 0.00 O ATOM 637 CB SER A 44 17.912 22.841 -8.938 1.00 0.00 C ATOM 638 OG SER A 44 18.751 23.887 -9.398 1.00 0.00 O ATOM 0 H SER A 44 16.886 20.931 -7.145 1.00 0.00 H new ATOM 0 HA SER A 44 19.537 22.098 -7.743 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.829 22.072 -9.706 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.907 23.226 -8.763 1.00 0.00 H new ATOM 0 HG SER A 44 18.381 24.264 -10.224 1.00 0.00 H new ATOM 644 N SER A 45 18.850 24.300 -6.458 1.00 0.00 N ATOM 645 CA SER A 45 18.680 25.273 -5.386 1.00 0.00 C ATOM 646 C SER A 45 18.168 26.601 -5.934 1.00 0.00 C ATOM 647 O SER A 45 18.833 27.251 -6.740 1.00 0.00 O ATOM 648 CB SER A 45 20.003 25.488 -4.649 1.00 0.00 C ATOM 649 OG SER A 45 19.812 26.252 -3.470 1.00 0.00 O ATOM 0 H SER A 45 19.516 24.579 -7.179 1.00 0.00 H new ATOM 0 HA SER A 45 17.942 24.880 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.442 24.523 -4.394 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.710 25.996 -5.305 1.00 0.00 H new ATOM 0 HG SER A 45 20.672 26.374 -3.016 1.00 0.00 H new ATOM 655 N GLY A 46 16.979 26.999 -5.490 1.00 0.00 N ATOM 656 CA GLY A 46 16.397 28.248 -5.947 1.00 0.00 C ATOM 657 C GLY A 46 15.377 28.802 -4.972 1.00 0.00 C ATOM 658 O GLY A 46 15.301 30.019 -4.812 1.00 0.00 O ATOM 0 H GLY A 46 16.409 26.479 -4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.189 28.982 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.922 28.091 -6.915 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.610 2.119 2.494 1.00 0.00 ZN