USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN :FLIP amide:sc= -0.205 F(o=-4.3!,f=-1.9) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.67! C(o=-1.9!,f=-3.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -48:sc= 0.903 USER MOD Single : A 3 SER OG : rot 20:sc= 0.318 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 52:sc= 0.183 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+ 149:sc= -0.0495 (180deg=-0.973) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= 1.49 (180deg=0.321) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.444! C(o=-0.44!,f=-4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 46:sc= 0.675 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 33:sc= 0.275 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.519 -31.872 7.943 1.00 0.00 N ATOM 2 CA GLY A 1 9.217 -30.533 7.472 1.00 0.00 C ATOM 3 C GLY A 1 8.335 -30.537 6.239 1.00 0.00 C ATOM 4 O GLY A 1 7.330 -31.246 6.189 1.00 0.00 O ATOM 0 H1 GLY A 1 10.124 -31.815 8.787 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.634 -32.363 8.184 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.015 -32.399 7.196 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.722 -29.975 8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.148 -30.012 7.248 1.00 0.00 H new ATOM 8 N SER A 2 8.711 -29.742 5.242 1.00 0.00 N ATOM 9 CA SER A 2 7.944 -29.653 4.006 1.00 0.00 C ATOM 10 C SER A 2 6.506 -29.227 4.288 1.00 0.00 C ATOM 11 O SER A 2 5.563 -29.763 3.706 1.00 0.00 O ATOM 12 CB SER A 2 7.956 -30.997 3.275 1.00 0.00 C ATOM 13 OG SER A 2 7.236 -30.921 2.056 1.00 0.00 O ATOM 0 H SER A 2 9.542 -29.151 5.267 1.00 0.00 H new ATOM 0 HA SER A 2 8.410 -28.899 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.985 -31.297 3.075 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.518 -31.765 3.912 1.00 0.00 H new ATOM 0 HG SER A 2 6.369 -30.493 2.214 1.00 0.00 H new ATOM 19 N SER A 3 6.347 -28.260 5.185 1.00 0.00 N ATOM 20 CA SER A 3 5.025 -27.763 5.548 1.00 0.00 C ATOM 21 C SER A 3 5.096 -26.306 5.995 1.00 0.00 C ATOM 22 O SER A 3 5.939 -25.935 6.810 1.00 0.00 O ATOM 23 CB SER A 3 4.423 -28.622 6.662 1.00 0.00 C ATOM 24 OG SER A 3 3.840 -29.802 6.138 1.00 0.00 O ATOM 0 H SER A 3 7.117 -27.805 5.674 1.00 0.00 H new ATOM 0 HA SER A 3 4.386 -27.823 4.667 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.198 -28.884 7.382 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.669 -28.048 7.200 1.00 0.00 H new ATOM 0 HG SER A 3 4.214 -29.985 5.251 1.00 0.00 H new ATOM 30 N GLY A 4 4.202 -25.484 5.454 1.00 0.00 N ATOM 31 CA GLY A 4 4.179 -24.077 5.808 1.00 0.00 C ATOM 32 C GLY A 4 3.355 -23.249 4.842 1.00 0.00 C ATOM 33 O GLY A 4 3.889 -22.396 4.133 1.00 0.00 O ATOM 0 H GLY A 4 3.494 -25.767 4.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.774 -23.965 6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.199 -23.695 5.831 1.00 0.00 H new ATOM 37 N SER A 5 2.050 -23.502 4.812 1.00 0.00 N ATOM 38 CA SER A 5 1.152 -22.777 3.921 1.00 0.00 C ATOM 39 C SER A 5 0.538 -21.573 4.629 1.00 0.00 C ATOM 40 O SER A 5 -0.277 -21.724 5.540 1.00 0.00 O ATOM 41 CB SER A 5 0.045 -23.704 3.414 1.00 0.00 C ATOM 42 OG SER A 5 -0.745 -23.064 2.427 1.00 0.00 O ATOM 0 H SER A 5 1.592 -24.203 5.394 1.00 0.00 H new ATOM 0 HA SER A 5 1.734 -22.419 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.487 -24.610 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.587 -24.010 4.248 1.00 0.00 H new ATOM 0 HG SER A 5 -1.444 -23.678 2.118 1.00 0.00 H new ATOM 48 N SER A 6 0.936 -20.378 4.204 1.00 0.00 N ATOM 49 CA SER A 6 0.429 -19.148 4.800 1.00 0.00 C ATOM 50 C SER A 6 0.081 -18.126 3.722 1.00 0.00 C ATOM 51 O SER A 6 0.674 -18.118 2.644 1.00 0.00 O ATOM 52 CB SER A 6 1.462 -18.559 5.762 1.00 0.00 C ATOM 53 OG SER A 6 2.602 -18.090 5.063 1.00 0.00 O ATOM 0 H SER A 6 1.608 -20.236 3.450 1.00 0.00 H new ATOM 0 HA SER A 6 -0.478 -19.389 5.355 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.014 -17.740 6.324 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.762 -19.316 6.486 1.00 0.00 H new ATOM 0 HG SER A 6 3.246 -17.717 5.701 1.00 0.00 H new ATOM 59 N GLY A 7 -0.886 -17.264 4.022 1.00 0.00 N ATOM 60 CA GLY A 7 -1.297 -16.249 3.069 1.00 0.00 C ATOM 61 C GLY A 7 -2.483 -16.686 2.232 1.00 0.00 C ATOM 62 O GLY A 7 -2.323 -17.387 1.232 1.00 0.00 O ATOM 0 H GLY A 7 -1.392 -17.250 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.551 -15.334 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.460 -16.012 2.412 1.00 0.00 H new ATOM 66 N THR A 8 -3.679 -16.273 2.642 1.00 0.00 N ATOM 67 CA THR A 8 -4.897 -16.629 1.925 1.00 0.00 C ATOM 68 C THR A 8 -5.724 -15.391 1.598 1.00 0.00 C ATOM 69 O THR A 8 -6.549 -14.954 2.399 1.00 0.00 O ATOM 70 CB THR A 8 -5.762 -17.610 2.739 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.868 -17.161 4.095 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.167 -19.010 2.708 1.00 0.00 C ATOM 0 H THR A 8 -3.829 -15.692 3.467 1.00 0.00 H new ATOM 0 HA THR A 8 -4.588 -17.112 0.998 1.00 0.00 H new ATOM 0 HB THR A 8 -6.754 -17.644 2.289 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.158 -16.225 4.108 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.795 -19.685 3.289 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.115 -19.360 1.677 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.164 -18.989 3.135 1.00 0.00 H new ATOM 80 N GLY A 9 -5.497 -14.828 0.415 1.00 0.00 N ATOM 81 CA GLY A 9 -6.229 -13.645 0.003 1.00 0.00 C ATOM 82 C GLY A 9 -5.553 -12.362 0.443 1.00 0.00 C ATOM 83 O GLY A 9 -4.865 -12.334 1.462 1.00 0.00 O ATOM 0 H GLY A 9 -4.819 -15.171 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.331 -13.644 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.236 -13.682 0.418 1.00 0.00 H new ATOM 87 N GLU A 10 -5.748 -11.297 -0.329 1.00 0.00 N ATOM 88 CA GLU A 10 -5.148 -10.006 -0.014 1.00 0.00 C ATOM 89 C GLU A 10 -6.047 -8.862 -0.474 1.00 0.00 C ATOM 90 O GLU A 10 -6.876 -9.029 -1.369 1.00 0.00 O ATOM 91 CB GLU A 10 -3.772 -9.883 -0.672 1.00 0.00 C ATOM 92 CG GLU A 10 -2.639 -10.425 0.183 1.00 0.00 C ATOM 93 CD GLU A 10 -1.407 -10.769 -0.632 1.00 0.00 C ATOM 94 OE1 GLU A 10 -0.800 -9.842 -1.208 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.050 -11.964 -0.694 1.00 0.00 O ATOM 0 H GLU A 10 -6.316 -11.303 -1.176 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.032 -9.943 1.068 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.785 -10.415 -1.623 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.578 -8.834 -0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.375 -9.687 0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.981 -11.315 0.711 1.00 0.00 H new ATOM 102 N LYS A 11 -5.878 -7.699 0.146 1.00 0.00 N ATOM 103 CA LYS A 11 -6.672 -6.526 -0.198 1.00 0.00 C ATOM 104 C LYS A 11 -6.092 -5.814 -1.416 1.00 0.00 C ATOM 105 O LYS A 11 -4.880 -5.785 -1.629 1.00 0.00 O ATOM 106 CB LYS A 11 -6.735 -5.561 0.988 1.00 0.00 C ATOM 107 CG LYS A 11 -7.714 -5.987 2.068 1.00 0.00 C ATOM 108 CD LYS A 11 -7.128 -7.071 2.956 1.00 0.00 C ATOM 109 CE LYS A 11 -8.217 -7.853 3.674 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.664 -9.019 4.418 1.00 0.00 N ATOM 0 H LYS A 11 -5.198 -7.544 0.890 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.681 -6.860 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.741 -5.471 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.014 -4.572 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.984 -5.124 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.632 -6.351 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.527 -7.752 2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.459 -6.620 3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.740 -7.194 4.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.953 -8.201 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.438 -9.526 4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.187 -9.661 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.981 -8.686 5.128 1.00 0.00 H new ATOM 124 N PRO A 12 -6.976 -5.224 -2.235 1.00 0.00 N ATOM 125 CA PRO A 12 -6.574 -4.499 -3.444 1.00 0.00 C ATOM 126 C PRO A 12 -5.851 -3.195 -3.125 1.00 0.00 C ATOM 127 O PRO A 12 -5.334 -2.526 -4.020 1.00 0.00 O ATOM 128 CB PRO A 12 -7.904 -4.215 -4.146 1.00 0.00 C ATOM 129 CG PRO A 12 -8.917 -4.214 -3.053 1.00 0.00 C ATOM 130 CD PRO A 12 -8.436 -5.218 -2.043 1.00 0.00 C ATOM 0 HA PRO A 12 -5.871 -5.073 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.881 -3.257 -4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.128 -4.977 -4.893 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.008 -3.224 -2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.902 -4.484 -3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.706 -4.928 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.868 -6.203 -2.219 1.00 0.00 H new ATOM 138 N TYR A 13 -5.818 -2.840 -1.845 1.00 0.00 N ATOM 139 CA TYR A 13 -5.160 -1.615 -1.409 1.00 0.00 C ATOM 140 C TYR A 13 -3.796 -1.918 -0.794 1.00 0.00 C ATOM 141 O TYR A 13 -3.414 -1.332 0.219 1.00 0.00 O ATOM 142 CB TYR A 13 -6.034 -0.874 -0.397 1.00 0.00 C ATOM 143 CG TYR A 13 -7.422 -0.561 -0.910 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.383 -1.558 -1.023 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.772 0.732 -1.280 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.652 -1.277 -1.492 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.039 1.022 -1.748 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.975 0.015 -1.853 1.00 0.00 C ATOM 149 OH TYR A 13 -11.238 0.299 -2.320 1.00 0.00 O ATOM 0 H TYR A 13 -6.239 -3.384 -1.092 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.012 -0.982 -2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.117 -1.476 0.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.541 0.057 -0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.134 -2.570 -0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.041 1.523 -1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.387 -2.064 -1.576 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.295 2.033 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.302 1.254 -2.529 1.00 0.00 H new ATOM 159 N LYS A 14 -3.066 -2.838 -1.416 1.00 0.00 N ATOM 160 CA LYS A 14 -1.744 -3.220 -0.934 1.00 0.00 C ATOM 161 C LYS A 14 -0.657 -2.393 -1.613 1.00 0.00 C ATOM 162 O LYS A 14 -0.594 -2.321 -2.841 1.00 0.00 O ATOM 163 CB LYS A 14 -1.498 -4.709 -1.184 1.00 0.00 C ATOM 164 CG LYS A 14 -0.031 -5.099 -1.138 1.00 0.00 C ATOM 165 CD LYS A 14 0.145 -6.608 -1.114 1.00 0.00 C ATOM 166 CE LYS A 14 1.406 -7.011 -0.366 1.00 0.00 C ATOM 167 NZ LYS A 14 1.161 -7.162 1.095 1.00 0.00 N ATOM 0 H LYS A 14 -3.368 -3.333 -2.255 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.706 -3.027 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.043 -5.289 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.906 -4.978 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.484 -4.686 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.435 -4.663 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.722 -7.069 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.190 -6.986 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.783 -7.951 -0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.180 -6.261 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.796 -7.890 1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.342 -6.256 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.173 -7.446 1.254 1.00 0.00 H new ATOM 181 N CYS A 15 0.197 -1.771 -0.808 1.00 0.00 N ATOM 182 CA CYS A 15 1.282 -0.950 -1.331 1.00 0.00 C ATOM 183 C CYS A 15 2.282 -1.801 -2.109 1.00 0.00 C ATOM 184 O CYS A 15 2.402 -3.003 -1.877 1.00 0.00 O ATOM 185 CB CYS A 15 1.995 -0.222 -0.189 1.00 0.00 C ATOM 186 SG CYS A 15 3.555 0.582 -0.679 1.00 0.00 S ATOM 0 H CYS A 15 0.159 -1.820 0.210 1.00 0.00 H new ATOM 0 HA CYS A 15 0.852 -0.214 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.324 0.532 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.201 -0.935 0.609 1.00 0.00 H new ATOM 191 N ASN A 16 2.997 -1.167 -3.033 1.00 0.00 N ATOM 192 CA ASN A 16 3.987 -1.866 -3.845 1.00 0.00 C ATOM 193 C ASN A 16 5.403 -1.504 -3.409 1.00 0.00 C ATOM 194 O ASN A 16 6.324 -2.311 -3.525 1.00 0.00 O ATOM 195 CB ASN A 16 3.794 -1.525 -5.325 1.00 0.00 C ATOM 196 CG ASN A 16 4.753 -2.283 -6.222 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.218 -3.369 -5.875 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.054 -1.712 -7.383 1.00 0.00 N ATOM 0 H ASN A 16 2.910 -0.172 -3.238 1.00 0.00 H new ATOM 0 HA ASN A 16 3.846 -2.937 -3.703 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.769 -1.754 -5.617 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.935 -0.454 -5.470 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.694 -2.175 -8.028 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.645 -0.811 -7.629 1.00 0.00 H new ATOM 205 N GLU A 17 5.568 -0.284 -2.906 1.00 0.00 N ATOM 206 CA GLU A 17 6.872 0.185 -2.453 1.00 0.00 C ATOM 207 C GLU A 17 7.460 -0.765 -1.412 1.00 0.00 C ATOM 208 O GLU A 17 8.577 -1.258 -1.566 1.00 0.00 O ATOM 209 CB GLU A 17 6.757 1.593 -1.866 1.00 0.00 C ATOM 210 CG GLU A 17 6.691 2.687 -2.919 1.00 0.00 C ATOM 211 CD GLU A 17 7.888 2.675 -3.849 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.002 2.366 -3.377 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.711 2.974 -5.048 1.00 0.00 O ATOM 0 H GLU A 17 4.815 0.397 -2.802 1.00 0.00 H new ATOM 0 HA GLU A 17 7.539 0.212 -3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.865 1.646 -1.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.612 1.777 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.780 2.568 -3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.628 3.657 -2.426 1.00 0.00 H new ATOM 220 N CYS A 18 6.699 -1.016 -0.352 1.00 0.00 N ATOM 221 CA CYS A 18 7.142 -1.905 0.715 1.00 0.00 C ATOM 222 C CYS A 18 6.364 -3.217 0.688 1.00 0.00 C ATOM 223 O CYS A 18 6.946 -4.298 0.768 1.00 0.00 O ATOM 224 CB CYS A 18 6.973 -1.226 2.075 1.00 0.00 C ATOM 225 SG CYS A 18 5.261 -0.728 2.450 1.00 0.00 S ATOM 0 H CYS A 18 5.772 -0.616 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 18 8.197 -2.126 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.322 -1.904 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.613 -0.344 2.111 1.00 0.00 H new ATOM 230 N GLY A 19 5.043 -3.113 0.576 1.00 0.00 N ATOM 231 CA GLY A 19 4.206 -4.298 0.541 1.00 0.00 C ATOM 232 C GLY A 19 3.224 -4.349 1.694 1.00 0.00 C ATOM 233 O GLY A 19 2.944 -5.419 2.235 1.00 0.00 O ATOM 0 H GLY A 19 4.538 -2.229 0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.658 -4.324 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.838 -5.186 0.566 1.00 0.00 H new ATOM 237 N LYS A 20 2.700 -3.189 2.074 1.00 0.00 N ATOM 238 CA LYS A 20 1.743 -3.103 3.171 1.00 0.00 C ATOM 239 C LYS A 20 0.325 -3.372 2.679 1.00 0.00 C ATOM 240 O LYS A 20 0.060 -3.352 1.476 1.00 0.00 O ATOM 241 CB LYS A 20 1.813 -1.724 3.830 1.00 0.00 C ATOM 242 CG LYS A 20 1.453 -1.735 5.305 1.00 0.00 C ATOM 243 CD LYS A 20 2.171 -0.631 6.063 1.00 0.00 C ATOM 244 CE LYS A 20 1.748 -0.591 7.523 1.00 0.00 C ATOM 245 NZ LYS A 20 0.537 0.251 7.727 1.00 0.00 N ATOM 0 H LYS A 20 2.922 -2.294 1.638 1.00 0.00 H new ATOM 0 HA LYS A 20 2.003 -3.864 3.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.821 -1.326 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.140 -1.046 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.376 -1.614 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.712 -2.702 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.248 -0.786 5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.959 0.330 5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.548 -1.604 7.871 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.567 -0.202 8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.099 -0.215 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.819 1.180 8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.044 0.376 6.820 1.00 0.00 H new ATOM 259 N VAL A 21 -0.585 -3.623 3.615 1.00 0.00 N ATOM 260 CA VAL A 21 -1.977 -3.893 3.276 1.00 0.00 C ATOM 261 C VAL A 21 -2.922 -3.036 4.111 1.00 0.00 C ATOM 262 O VAL A 21 -2.694 -2.820 5.301 1.00 0.00 O ATOM 263 CB VAL A 21 -2.328 -5.378 3.487 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.748 -5.662 3.023 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.332 -6.269 2.758 1.00 0.00 C ATOM 0 H VAL A 21 -0.383 -3.645 4.615 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.100 -3.644 2.222 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.268 -5.600 4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.978 -6.716 3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.446 -5.049 3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.839 -5.425 1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.595 -7.315 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.358 -6.047 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.329 -6.084 3.143 1.00 0.00 H new ATOM 275 N PHE A 22 -3.984 -2.549 3.478 1.00 0.00 N ATOM 276 CA PHE A 22 -4.965 -1.714 4.162 1.00 0.00 C ATOM 277 C PHE A 22 -6.385 -2.096 3.752 1.00 0.00 C ATOM 278 O PHE A 22 -6.595 -2.740 2.724 1.00 0.00 O ATOM 279 CB PHE A 22 -4.713 -0.237 3.853 1.00 0.00 C ATOM 280 CG PHE A 22 -3.309 0.206 4.148 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.961 0.653 5.413 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.337 0.176 3.162 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.670 1.061 5.689 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.044 0.583 3.432 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.710 1.027 4.696 1.00 0.00 C ATOM 0 H PHE A 22 -4.187 -2.718 2.493 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.859 -1.877 5.235 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.930 -0.052 2.801 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.407 0.371 4.434 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.708 0.683 6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.592 -0.169 2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.412 1.406 6.679 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 0.554 2.654 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.299 1.347 4.908 1.00 0.00 H new ATOM 295 N THR A 23 -7.357 -1.695 4.565 1.00 0.00 N ATOM 296 CA THR A 23 -8.756 -1.996 4.290 1.00 0.00 C ATOM 297 C THR A 23 -9.528 -0.734 3.923 1.00 0.00 C ATOM 298 O THR A 23 -10.753 -0.690 4.036 1.00 0.00 O ATOM 299 CB THR A 23 -9.435 -2.666 5.499 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.646 -3.770 5.955 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.831 -3.149 5.137 1.00 0.00 C ATOM 0 H THR A 23 -7.201 -1.161 5.420 1.00 0.00 H new ATOM 0 HA THR A 23 -8.771 -2.686 3.446 1.00 0.00 H new ATOM 0 HB THR A 23 -9.519 -1.927 6.296 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.084 -4.189 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.290 -3.619 6.007 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.438 -2.301 4.819 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.766 -3.874 4.325 1.00 0.00 H new ATOM 309 N GLN A 24 -8.804 0.291 3.483 1.00 0.00 N ATOM 310 CA GLN A 24 -9.423 1.554 3.100 1.00 0.00 C ATOM 311 C GLN A 24 -8.412 2.470 2.417 1.00 0.00 C ATOM 312 O GLN A 24 -7.331 2.722 2.948 1.00 0.00 O ATOM 313 CB GLN A 24 -10.012 2.251 4.327 1.00 0.00 C ATOM 314 CG GLN A 24 -10.045 3.766 4.210 1.00 0.00 C ATOM 315 CD GLN A 24 -11.187 4.387 4.989 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.178 4.199 6.304 1.00 0.00 O flip ATOM 317 NE2 GLN A 24 -12.068 5.029 4.417 1.00 0.00 N flip ATOM 0 H GLN A 24 -7.789 0.271 3.383 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.225 1.337 2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.026 1.886 4.490 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.429 1.976 5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.101 4.175 4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.134 4.044 3.160 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.036 5.149 3.405 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.830 5.441 4.956 1.00 0.00 H new ATOM 326 N ASN A 25 -8.772 2.964 1.237 1.00 0.00 N ATOM 327 CA ASN A 25 -7.895 3.851 0.481 1.00 0.00 C ATOM 328 C ASN A 25 -7.265 4.900 1.392 1.00 0.00 C ATOM 329 O ASN A 25 -6.047 5.077 1.402 1.00 0.00 O ATOM 330 CB ASN A 25 -8.676 4.538 -0.642 1.00 0.00 C ATOM 331 CG ASN A 25 -9.539 5.677 -0.133 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.372 5.491 0.754 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.342 6.864 -0.694 1.00 0.00 N ATOM 0 H ASN A 25 -9.664 2.765 0.784 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.098 3.248 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.977 4.920 -1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.307 3.804 -1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.892 7.668 -0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.640 6.972 -1.426 1.00 0.00 H new ATOM 340 N SER A 26 -8.103 5.592 2.158 1.00 0.00 N ATOM 341 CA SER A 26 -7.629 6.625 3.071 1.00 0.00 C ATOM 342 C SER A 26 -6.483 6.104 3.932 1.00 0.00 C ATOM 343 O SER A 26 -5.583 6.856 4.310 1.00 0.00 O ATOM 344 CB SER A 26 -8.773 7.110 3.963 1.00 0.00 C ATOM 345 OG SER A 26 -9.463 8.194 3.364 1.00 0.00 O ATOM 0 H SER A 26 -9.114 5.456 2.164 1.00 0.00 H new ATOM 0 HA SER A 26 -7.262 7.461 2.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.467 6.290 4.147 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.378 7.417 4.931 1.00 0.00 H new ATOM 0 HG SER A 26 -10.190 8.484 3.953 1.00 0.00 H new ATOM 351 N HIS A 27 -6.522 4.811 4.240 1.00 0.00 N ATOM 352 CA HIS A 27 -5.486 4.188 5.056 1.00 0.00 C ATOM 353 C HIS A 27 -4.226 3.933 4.234 1.00 0.00 C ATOM 354 O HIS A 27 -3.111 3.982 4.755 1.00 0.00 O ATOM 355 CB HIS A 27 -5.996 2.875 5.650 1.00 0.00 C ATOM 356 CG HIS A 27 -7.140 3.052 6.600 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.971 2.019 6.978 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.589 4.151 7.251 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.882 2.474 7.820 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.672 3.766 8.002 1.00 0.00 N ATOM 0 H HIS A 27 -7.260 4.175 3.937 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.237 4.872 5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.306 2.215 4.840 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.177 2.378 6.169 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.173 5.146 7.191 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.665 1.890 8.281 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.225 4.378 8.603 1.00 0.00 H new ATOM 368 N LEU A 28 -4.411 3.659 2.947 1.00 0.00 N ATOM 369 CA LEU A 28 -3.289 3.395 2.053 1.00 0.00 C ATOM 370 C LEU A 28 -2.617 4.695 1.624 1.00 0.00 C ATOM 371 O LEU A 28 -1.444 4.924 1.916 1.00 0.00 O ATOM 372 CB LEU A 28 -3.765 2.623 0.821 1.00 0.00 C ATOM 373 CG LEU A 28 -2.800 2.591 -0.365 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.471 1.976 0.044 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.410 1.822 -1.528 1.00 0.00 C ATOM 0 H LEU A 28 -5.327 3.614 2.500 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.559 2.792 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.976 1.596 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.707 3.058 0.486 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.618 3.616 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.798 1.962 -0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.027 2.568 0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.634 0.957 0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.710 1.809 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.622 0.799 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.336 2.306 -1.838 1.00 0.00 H new ATOM 387 N ALA A 29 -3.369 5.544 0.931 1.00 0.00 N ATOM 388 CA ALA A 29 -2.848 6.823 0.466 1.00 0.00 C ATOM 389 C ALA A 29 -1.912 7.443 1.499 1.00 0.00 C ATOM 390 O ALA A 29 -0.764 7.766 1.195 1.00 0.00 O ATOM 391 CB ALA A 29 -3.991 7.775 0.148 1.00 0.00 C ATOM 0 H ALA A 29 -4.342 5.369 0.679 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.275 6.644 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.587 8.726 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.619 7.342 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.588 7.939 1.045 1.00 0.00 H new ATOM 397 N ARG A 30 -2.411 7.606 2.720 1.00 0.00 N ATOM 398 CA ARG A 30 -1.620 8.189 3.797 1.00 0.00 C ATOM 399 C ARG A 30 -0.299 7.445 3.965 1.00 0.00 C ATOM 400 O ARG A 30 0.752 8.059 4.151 1.00 0.00 O ATOM 401 CB ARG A 30 -2.406 8.158 5.109 1.00 0.00 C ATOM 402 CG ARG A 30 -2.198 6.886 5.914 1.00 0.00 C ATOM 403 CD ARG A 30 -2.848 6.981 7.285 1.00 0.00 C ATOM 404 NE ARG A 30 -2.138 6.187 8.284 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.350 4.890 8.478 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.246 4.245 7.744 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.664 4.235 9.406 1.00 0.00 N ATOM 0 H ARG A 30 -3.359 7.343 2.988 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.403 9.225 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.115 9.014 5.717 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.468 8.269 4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.615 6.038 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.131 6.697 6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.874 8.023 7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.882 6.642 7.220 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.441 6.654 8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.774 4.745 7.029 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.407 3.249 7.895 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.973 4.727 9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.828 3.239 9.554 1.00 0.00 H new ATOM 421 N HIS A 31 -0.360 6.118 3.899 1.00 0.00 N ATOM 422 CA HIS A 31 0.832 5.290 4.044 1.00 0.00 C ATOM 423 C HIS A 31 1.834 5.580 2.930 1.00 0.00 C ATOM 424 O HIS A 31 3.018 5.798 3.188 1.00 0.00 O ATOM 425 CB HIS A 31 0.454 3.809 4.033 1.00 0.00 C ATOM 426 CG HIS A 31 1.550 2.914 3.541 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.588 2.487 4.342 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.765 2.365 2.323 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.396 1.715 3.637 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.918 1.624 2.409 1.00 0.00 N ATOM 0 H HIS A 31 -1.222 5.594 3.746 1.00 0.00 H new ATOM 0 HA HIS A 31 1.298 5.531 4.999 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.175 3.506 5.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.426 3.672 3.404 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.713 2.729 5.325 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.145 2.487 1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.294 1.239 4.002 1.00 0.00 H new ATOM 438 N ARG A 32 1.351 5.580 1.692 1.00 0.00 N ATOM 439 CA ARG A 32 2.204 5.841 0.539 1.00 0.00 C ATOM 440 C ARG A 32 3.045 7.095 0.758 1.00 0.00 C ATOM 441 O ARG A 32 4.055 7.303 0.086 1.00 0.00 O ATOM 442 CB ARG A 32 1.357 5.997 -0.725 1.00 0.00 C ATOM 443 CG ARG A 32 0.857 4.677 -1.290 1.00 0.00 C ATOM 444 CD ARG A 32 0.628 4.764 -2.791 1.00 0.00 C ATOM 445 NE ARG A 32 1.879 4.925 -3.527 1.00 0.00 N ATOM 446 CZ ARG A 32 1.949 5.414 -4.759 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.845 5.790 -5.391 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.125 5.530 -5.363 1.00 0.00 N ATOM 0 H ARG A 32 0.373 5.402 1.462 1.00 0.00 H new ATOM 0 HA ARG A 32 2.875 4.991 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.501 6.635 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.946 6.508 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.581 3.891 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.073 4.397 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.120 3.862 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.032 5.604 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 32 2.747 4.646 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.061 5.704 -4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.902 6.165 -6.338 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.977 5.243 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.177 5.906 -6.310 1.00 0.00 H new ATOM 462 N GLY A 33 2.622 7.928 1.703 1.00 0.00 N ATOM 463 CA GLY A 33 3.347 9.152 1.994 1.00 0.00 C ATOM 464 C GLY A 33 4.777 8.890 2.421 1.00 0.00 C ATOM 465 O GLY A 33 5.664 9.709 2.177 1.00 0.00 O ATOM 0 H GLY A 33 1.790 7.778 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.346 9.790 1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.830 9.698 2.783 1.00 0.00 H new ATOM 469 N ILE A 34 5.002 7.748 3.061 1.00 0.00 N ATOM 470 CA ILE A 34 6.335 7.382 3.523 1.00 0.00 C ATOM 471 C ILE A 34 7.290 7.186 2.350 1.00 0.00 C ATOM 472 O ILE A 34 8.504 7.336 2.492 1.00 0.00 O ATOM 473 CB ILE A 34 6.305 6.093 4.367 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.050 4.878 3.472 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.240 6.194 5.449 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.225 3.556 4.185 1.00 0.00 C ATOM 0 H ILE A 34 4.279 7.060 3.271 1.00 0.00 H new ATOM 0 HA ILE A 34 6.690 8.205 4.144 1.00 0.00 H new ATOM 0 HB ILE A 34 7.275 5.968 4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.037 4.936 3.074 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.729 4.915 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.231 5.276 6.037 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.462 7.040 6.100 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.264 6.338 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.029 2.739 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.246 3.477 4.559 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.527 3.498 5.020 1.00 0.00 H new ATOM 488 N HIS A 35 6.732 6.851 1.191 1.00 0.00 N ATOM 489 CA HIS A 35 7.534 6.636 -0.009 1.00 0.00 C ATOM 490 C HIS A 35 7.631 7.916 -0.833 1.00 0.00 C ATOM 491 O HIS A 35 8.690 8.243 -1.371 1.00 0.00 O ATOM 492 CB HIS A 35 6.932 5.515 -0.856 1.00 0.00 C ATOM 493 CG HIS A 35 6.648 4.265 -0.081 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.634 3.513 0.523 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.479 3.637 0.190 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.084 2.476 1.129 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.778 2.528 0.943 1.00 0.00 N ATOM 0 H HIS A 35 5.729 6.723 1.057 1.00 0.00 H new ATOM 0 HA HIS A 35 8.538 6.347 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.006 5.870 -1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.616 5.280 -1.671 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.632 3.724 0.505 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.495 3.950 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.613 1.715 1.683 1.00 0.00 H new ATOM 505 N THR A 36 6.518 8.638 -0.931 1.00 0.00 N ATOM 506 CA THR A 36 6.477 9.880 -1.691 1.00 0.00 C ATOM 507 C THR A 36 6.851 11.072 -0.817 1.00 0.00 C ATOM 508 O THR A 36 6.016 11.607 -0.089 1.00 0.00 O ATOM 509 CB THR A 36 5.082 10.122 -2.298 1.00 0.00 C ATOM 510 OG1 THR A 36 4.090 10.113 -1.266 1.00 0.00 O ATOM 511 CG2 THR A 36 4.752 9.058 -3.335 1.00 0.00 C ATOM 0 H THR A 36 5.633 8.383 -0.493 1.00 0.00 H new ATOM 0 HA THR A 36 7.204 9.781 -2.497 1.00 0.00 H new ATOM 0 HB THR A 36 5.087 11.096 -2.788 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.400 10.654 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.762 9.249 -3.750 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.493 9.087 -4.134 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.764 8.075 -2.864 1.00 0.00 H new ATOM 519 N GLY A 37 8.113 11.484 -0.895 1.00 0.00 N ATOM 520 CA GLY A 37 8.576 12.611 -0.106 1.00 0.00 C ATOM 521 C GLY A 37 9.191 12.183 1.211 1.00 0.00 C ATOM 522 O GLY A 37 8.643 12.459 2.278 1.00 0.00 O ATOM 0 H GLY A 37 8.823 11.057 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.311 13.175 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.740 13.283 0.088 1.00 0.00 H new ATOM 526 N GLU A 38 10.332 11.505 1.137 1.00 0.00 N ATOM 527 CA GLU A 38 11.021 11.036 2.334 1.00 0.00 C ATOM 528 C GLU A 38 12.009 12.084 2.839 1.00 0.00 C ATOM 529 O GLU A 38 12.355 13.024 2.124 1.00 0.00 O ATOM 530 CB GLU A 38 11.754 9.724 2.046 1.00 0.00 C ATOM 531 CG GLU A 38 12.817 9.845 0.967 1.00 0.00 C ATOM 532 CD GLU A 38 13.239 8.499 0.411 1.00 0.00 C ATOM 533 OE1 GLU A 38 13.107 7.490 1.134 1.00 0.00 O ATOM 534 OE2 GLU A 38 13.703 8.455 -0.748 1.00 0.00 O ATOM 0 H GLU A 38 10.799 11.268 0.261 1.00 0.00 H new ATOM 0 HA GLU A 38 10.274 10.864 3.109 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.220 9.369 2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.027 8.970 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.437 10.466 0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.689 10.354 1.377 1.00 0.00 H new ATOM 541 N LYS A 39 12.459 11.915 4.078 1.00 0.00 N ATOM 542 CA LYS A 39 13.407 12.843 4.681 1.00 0.00 C ATOM 543 C LYS A 39 14.684 12.932 3.851 1.00 0.00 C ATOM 544 O LYS A 39 15.061 13.996 3.360 1.00 0.00 O ATOM 545 CB LYS A 39 13.743 12.406 6.108 1.00 0.00 C ATOM 546 CG LYS A 39 12.881 13.072 7.167 1.00 0.00 C ATOM 547 CD LYS A 39 13.554 13.048 8.530 1.00 0.00 C ATOM 548 CE LYS A 39 13.532 11.653 9.137 1.00 0.00 C ATOM 549 NZ LYS A 39 13.703 11.690 10.616 1.00 0.00 N ATOM 0 H LYS A 39 12.182 11.143 4.684 1.00 0.00 H new ATOM 0 HA LYS A 39 12.944 13.829 4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.627 11.325 6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.790 12.630 6.310 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.680 14.103 6.878 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.918 12.564 7.226 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.585 13.388 8.434 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.049 13.745 9.199 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.588 11.165 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.326 11.052 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.683 10.721 10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.615 12.133 10.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.931 12.243 11.041 1.00 0.00 H new ATOM 563 N PRO A 40 15.367 11.789 3.690 1.00 0.00 N ATOM 564 CA PRO A 40 16.611 11.712 2.918 1.00 0.00 C ATOM 565 C PRO A 40 16.378 11.899 1.423 1.00 0.00 C ATOM 566 O PRO A 40 15.269 12.217 0.993 1.00 0.00 O ATOM 567 CB PRO A 40 17.121 10.298 3.207 1.00 0.00 C ATOM 568 CG PRO A 40 15.900 9.519 3.556 1.00 0.00 C ATOM 569 CD PRO A 40 14.977 10.483 4.248 1.00 0.00 C ATOM 0 HA PRO A 40 17.313 12.498 3.197 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.626 9.874 2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.840 10.296 4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.433 9.105 2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.146 8.679 4.206 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.931 10.255 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.104 10.454 5.330 1.00 0.00 H new ATOM 577 N SER A 41 17.429 11.697 0.635 1.00 0.00 N ATOM 578 CA SER A 41 17.339 11.847 -0.813 1.00 0.00 C ATOM 579 C SER A 41 17.870 10.605 -1.521 1.00 0.00 C ATOM 580 O SER A 41 17.262 10.109 -2.469 1.00 0.00 O ATOM 581 CB SER A 41 18.120 13.081 -1.269 1.00 0.00 C ATOM 582 OG SER A 41 17.955 13.305 -2.658 1.00 0.00 O ATOM 0 H SER A 41 18.353 11.429 0.975 1.00 0.00 H new ATOM 0 HA SER A 41 16.289 11.973 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.781 13.955 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.178 12.950 -1.042 1.00 0.00 H new ATOM 0 HG SER A 41 18.463 14.100 -2.924 1.00 0.00 H new ATOM 588 N GLY A 42 19.011 10.106 -1.054 1.00 0.00 N ATOM 589 CA GLY A 42 19.606 8.926 -1.654 1.00 0.00 C ATOM 590 C GLY A 42 21.103 9.066 -1.845 1.00 0.00 C ATOM 591 O GLY A 42 21.583 9.413 -2.924 1.00 0.00 O ATOM 0 H GLY A 42 19.534 10.498 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.402 8.060 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.136 8.736 -2.619 1.00 0.00 H new ATOM 595 N PRO A 43 21.868 8.792 -0.778 1.00 0.00 N ATOM 596 CA PRO A 43 23.331 8.883 -0.808 1.00 0.00 C ATOM 597 C PRO A 43 23.962 7.790 -1.663 1.00 0.00 C ATOM 598 O PRO A 43 24.245 6.694 -1.178 1.00 0.00 O ATOM 599 CB PRO A 43 23.728 8.709 0.660 1.00 0.00 C ATOM 600 CG PRO A 43 22.607 7.937 1.266 1.00 0.00 C ATOM 601 CD PRO A 43 21.364 8.372 0.541 1.00 0.00 C ATOM 0 HA PRO A 43 23.672 9.820 -1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.673 8.174 0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.857 9.673 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.768 6.865 1.156 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.527 8.139 2.334 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.643 7.559 0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.862 9.190 1.059 1.00 0.00 H new ATOM 609 N SER A 44 24.181 8.095 -2.938 1.00 0.00 N ATOM 610 CA SER A 44 24.776 7.136 -3.862 1.00 0.00 C ATOM 611 C SER A 44 26.264 7.415 -4.050 1.00 0.00 C ATOM 612 O SER A 44 26.718 7.705 -5.157 1.00 0.00 O ATOM 613 CB SER A 44 24.062 7.188 -5.214 1.00 0.00 C ATOM 614 OG SER A 44 24.340 6.030 -5.983 1.00 0.00 O ATOM 0 H SER A 44 23.955 8.998 -3.355 1.00 0.00 H new ATOM 0 HA SER A 44 24.661 6.139 -3.436 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.987 7.275 -5.058 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.377 8.076 -5.761 1.00 0.00 H new ATOM 0 HG SER A 44 23.871 6.087 -6.842 1.00 0.00 H new ATOM 620 N SER A 45 27.019 7.324 -2.960 1.00 0.00 N ATOM 621 CA SER A 45 28.456 7.570 -3.002 1.00 0.00 C ATOM 622 C SER A 45 29.109 7.202 -1.673 1.00 0.00 C ATOM 623 O SER A 45 28.727 7.708 -0.619 1.00 0.00 O ATOM 624 CB SER A 45 28.734 9.038 -3.330 1.00 0.00 C ATOM 625 OG SER A 45 28.265 9.889 -2.299 1.00 0.00 O ATOM 0 H SER A 45 26.660 7.082 -2.037 1.00 0.00 H new ATOM 0 HA SER A 45 28.884 6.943 -3.784 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.805 9.186 -3.469 1.00 0.00 H new ATOM 0 HB3 SER A 45 28.251 9.301 -4.271 1.00 0.00 H new ATOM 0 HG SER A 45 28.357 9.437 -1.434 1.00 0.00 H new ATOM 631 N GLY A 46 30.098 6.315 -1.732 1.00 0.00 N ATOM 632 CA GLY A 46 30.789 5.893 -0.528 1.00 0.00 C ATOM 633 C GLY A 46 30.940 4.387 -0.444 1.00 0.00 C ATOM 634 O GLY A 46 32.054 3.907 -0.243 1.00 0.00 O ATOM 0 H GLY A 46 30.433 5.881 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 46 31.775 6.356 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.242 6.250 0.345 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.524 1.132 1.390 1.00 0.00 ZN