USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=18 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 26 SER OG : rot -16:sc= 1.15 USER MOD Set 1.2: A 30 ASN :FLIP amide:sc= -1.3 F(o=-2.7!,f=-0.15) USER MOD Set 2.1: A 25 ASN : amide:sc= -0.0713 X(o=-0.02,f=-0.49) USER MOD Set 2.2: A 29 THR OG1 : rot 130:sc= 0.0513 USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 23 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0679 (180deg=0) USER MOD Single : A 2 SER OG : rot 37:sc= 0.719 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.195 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= -0.196 (180deg=-1.35!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc=-0.00159 K(o=-0.0016,f=-1.2) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.159 F(o=-1.3,f=-0.16) USER MOD Single : A 36 THR OG1 : rot -28:sc= 0.434 USER MOD Single : A 39 LYS NZ :NH3+ -152:sc= -0.0685 (180deg=-1.2) 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 9.977 -15.643 -8.752 1.00 0.00 N ATOM 2 CA GLY A 1 9.159 -16.838 -8.848 1.00 0.00 C ATOM 3 C GLY A 1 7.973 -16.807 -7.904 1.00 0.00 C ATOM 4 O GLY A 1 7.605 -15.748 -7.395 1.00 0.00 O ATOM 0 H1 GLY A 1 10.101 -15.230 -9.698 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.510 -14.952 -8.131 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.907 -15.890 -8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.802 -16.948 -9.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.772 -17.712 -8.628 1.00 0.00 H new ATOM 8 N SER A 2 7.373 -17.969 -7.671 1.00 0.00 N ATOM 9 CA SER A 2 6.219 -18.070 -6.786 1.00 0.00 C ATOM 10 C SER A 2 5.907 -19.528 -6.462 1.00 0.00 C ATOM 11 O SER A 2 5.491 -20.293 -7.332 1.00 0.00 O ATOM 12 CB SER A 2 4.998 -17.407 -7.428 1.00 0.00 C ATOM 13 OG SER A 2 4.666 -18.031 -8.656 1.00 0.00 O ATOM 0 H SER A 2 7.667 -18.855 -8.083 1.00 0.00 H new ATOM 0 HA SER A 2 6.459 -17.553 -5.857 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.149 -17.464 -6.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.201 -16.350 -7.597 1.00 0.00 H new ATOM 0 HG SER A 2 4.828 -18.995 -8.587 1.00 0.00 H new ATOM 19 N SER A 3 6.113 -19.905 -5.204 1.00 0.00 N ATOM 20 CA SER A 3 5.859 -21.272 -4.764 1.00 0.00 C ATOM 21 C SER A 3 4.528 -21.366 -4.024 1.00 0.00 C ATOM 22 O SER A 3 4.421 -22.038 -2.999 1.00 0.00 O ATOM 23 CB SER A 3 6.993 -21.759 -3.861 1.00 0.00 C ATOM 24 OG SER A 3 7.081 -20.974 -2.684 1.00 0.00 O ATOM 0 H SER A 3 6.455 -19.283 -4.472 1.00 0.00 H new ATOM 0 HA SER A 3 5.809 -21.908 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.827 -22.803 -3.594 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.938 -21.715 -4.403 1.00 0.00 H new ATOM 0 HG SER A 3 7.812 -21.307 -2.123 1.00 0.00 H new ATOM 30 N GLY A 4 3.515 -20.685 -4.552 1.00 0.00 N ATOM 31 CA GLY A 4 2.204 -20.704 -3.930 1.00 0.00 C ATOM 32 C GLY A 4 2.206 -20.066 -2.554 1.00 0.00 C ATOM 33 O GLY A 4 3.255 -19.666 -2.050 1.00 0.00 O ATOM 0 H GLY A 4 3.579 -20.121 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.494 -20.179 -4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.859 -21.735 -3.849 1.00 0.00 H new ATOM 37 N SER A 5 1.028 -19.970 -1.947 1.00 0.00 N ATOM 38 CA SER A 5 0.897 -19.371 -0.624 1.00 0.00 C ATOM 39 C SER A 5 -0.522 -19.540 -0.088 1.00 0.00 C ATOM 40 O SER A 5 -1.435 -19.911 -0.826 1.00 0.00 O ATOM 41 CB SER A 5 1.261 -17.886 -0.675 1.00 0.00 C ATOM 42 OG SER A 5 1.782 -17.445 0.568 1.00 0.00 O ATOM 0 H SER A 5 0.151 -20.299 -2.350 1.00 0.00 H new ATOM 0 HA SER A 5 1.584 -19.884 0.049 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.996 -17.715 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.378 -17.301 -0.931 1.00 0.00 H new ATOM 0 HG SER A 5 2.008 -16.493 0.509 1.00 0.00 H new ATOM 48 N SER A 6 -0.698 -19.265 1.200 1.00 0.00 N ATOM 49 CA SER A 6 -2.004 -19.390 1.836 1.00 0.00 C ATOM 50 C SER A 6 -2.597 -18.016 2.135 1.00 0.00 C ATOM 51 O SER A 6 -1.886 -17.094 2.530 1.00 0.00 O ATOM 52 CB SER A 6 -1.890 -20.201 3.129 1.00 0.00 C ATOM 53 OG SER A 6 -1.374 -21.496 2.875 1.00 0.00 O ATOM 0 H SER A 6 0.047 -18.954 1.824 1.00 0.00 H new ATOM 0 HA SER A 6 -2.668 -19.911 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.242 -19.679 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.870 -20.282 3.599 1.00 0.00 H new ATOM 0 HG SER A 6 -1.309 -21.993 3.717 1.00 0.00 H new ATOM 59 N GLY A 7 -3.906 -17.889 1.942 1.00 0.00 N ATOM 60 CA GLY A 7 -4.574 -16.625 2.195 1.00 0.00 C ATOM 61 C GLY A 7 -5.952 -16.562 1.568 1.00 0.00 C ATOM 62 O GLY A 7 -6.188 -17.146 0.510 1.00 0.00 O ATOM 0 H GLY A 7 -4.516 -18.638 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.660 -16.472 3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.963 -15.811 1.805 1.00 0.00 H new ATOM 66 N SER A 8 -6.867 -15.853 2.222 1.00 0.00 N ATOM 67 CA SER A 8 -8.231 -15.721 1.725 1.00 0.00 C ATOM 68 C SER A 8 -8.408 -14.409 0.967 1.00 0.00 C ATOM 69 O SER A 8 -8.810 -14.400 -0.196 1.00 0.00 O ATOM 70 CB SER A 8 -9.228 -15.792 2.883 1.00 0.00 C ATOM 71 OG SER A 8 -9.003 -14.747 3.814 1.00 0.00 O ATOM 0 H SER A 8 -6.688 -15.361 3.097 1.00 0.00 H new ATOM 0 HA SER A 8 -8.423 -16.546 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.245 -15.726 2.496 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.140 -16.756 3.385 1.00 0.00 H new ATOM 0 HG SER A 8 -9.654 -14.813 4.544 1.00 0.00 H new ATOM 77 N GLY A 9 -8.103 -13.300 1.635 1.00 0.00 N ATOM 78 CA GLY A 9 -8.235 -11.997 1.010 1.00 0.00 C ATOM 79 C GLY A 9 -6.893 -11.353 0.725 1.00 0.00 C ATOM 80 O GLY A 9 -6.244 -10.829 1.630 1.00 0.00 O ATOM 0 H GLY A 9 -7.767 -13.281 2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.791 -12.099 0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.818 -11.343 1.659 1.00 0.00 H new ATOM 84 N GLU A 10 -6.475 -11.394 -0.537 1.00 0.00 N ATOM 85 CA GLU A 10 -5.199 -10.811 -0.937 1.00 0.00 C ATOM 86 C GLU A 10 -5.351 -9.323 -1.237 1.00 0.00 C ATOM 87 O GLU A 10 -5.674 -8.933 -2.359 1.00 0.00 O ATOM 88 CB GLU A 10 -4.646 -11.536 -2.166 1.00 0.00 C ATOM 89 CG GLU A 10 -3.221 -11.140 -2.515 1.00 0.00 C ATOM 90 CD GLU A 10 -2.219 -11.582 -1.466 1.00 0.00 C ATOM 91 OE1 GLU A 10 -1.775 -12.748 -1.524 1.00 0.00 O ATOM 92 OE2 GLU A 10 -1.879 -10.762 -0.588 1.00 0.00 O ATOM 0 H GLU A 10 -7.000 -11.824 -1.298 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.500 -10.927 -0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.683 -12.611 -1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.291 -11.330 -3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.952 -11.577 -3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.167 -10.058 -2.631 1.00 0.00 H new ATOM 99 N LYS A 11 -5.116 -8.495 -0.224 1.00 0.00 N ATOM 100 CA LYS A 11 -5.225 -7.049 -0.377 1.00 0.00 C ATOM 101 C LYS A 11 -4.566 -6.587 -1.673 1.00 0.00 C ATOM 102 O LYS A 11 -3.493 -7.055 -2.052 1.00 0.00 O ATOM 103 CB LYS A 11 -4.581 -6.339 0.816 1.00 0.00 C ATOM 104 CG LYS A 11 -5.225 -6.682 2.148 1.00 0.00 C ATOM 105 CD LYS A 11 -4.218 -6.627 3.285 1.00 0.00 C ATOM 106 CE LYS A 11 -4.767 -7.275 4.547 1.00 0.00 C ATOM 107 NZ LYS A 11 -3.704 -7.487 5.569 1.00 0.00 N ATOM 0 H LYS A 11 -4.849 -8.801 0.712 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.284 -6.792 -0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.523 -6.600 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.638 -5.262 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.040 -5.987 2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.662 -7.679 2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.300 -7.133 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.957 -5.589 3.492 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.553 -6.647 4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.224 -8.232 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.118 -7.930 6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.966 -8.107 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.285 -6.571 5.829 1.00 0.00 H new ATOM 121 N PRO A 12 -5.222 -5.646 -2.368 1.00 0.00 N ATOM 122 CA PRO A 12 -4.717 -5.099 -3.631 1.00 0.00 C ATOM 123 C PRO A 12 -3.480 -4.230 -3.432 1.00 0.00 C ATOM 124 O PRO A 12 -2.850 -3.800 -4.399 1.00 0.00 O ATOM 125 CB PRO A 12 -5.886 -4.256 -4.145 1.00 0.00 C ATOM 126 CG PRO A 12 -6.652 -3.884 -2.923 1.00 0.00 C ATOM 127 CD PRO A 12 -6.506 -5.043 -1.975 1.00 0.00 C ATOM 0 HA PRO A 12 -4.405 -5.884 -4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.533 -3.372 -4.675 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.504 -4.821 -4.843 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.262 -2.967 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.700 -3.703 -3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.494 -4.713 -0.936 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.329 -5.750 -2.075 1.00 0.00 H new ATOM 135 N TYR A 13 -3.137 -3.975 -2.175 1.00 0.00 N ATOM 136 CA TYR A 13 -1.976 -3.155 -1.850 1.00 0.00 C ATOM 137 C TYR A 13 -0.746 -4.025 -1.604 1.00 0.00 C ATOM 138 O TYR A 13 -0.460 -4.411 -0.471 1.00 0.00 O ATOM 139 CB TYR A 13 -2.261 -2.296 -0.617 1.00 0.00 C ATOM 140 CG TYR A 13 -3.212 -1.152 -0.883 1.00 0.00 C ATOM 141 CD1 TYR A 13 -4.072 -1.177 -1.975 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.251 -0.045 -0.045 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.943 -0.134 -2.223 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.120 1.002 -0.284 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.963 0.953 -1.374 1.00 0.00 C ATOM 146 OH TYR A 13 -5.829 1.995 -1.617 1.00 0.00 O ATOM 0 H TYR A 13 -3.647 -4.324 -1.363 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.774 -2.503 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.677 -2.928 0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.321 -1.895 -0.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.059 -2.027 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.590 -0.002 0.808 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.604 -0.169 -3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.139 1.854 0.379 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.718 2.681 -0.926 1.00 0.00 H new ATOM 156 N LYS A 14 -0.022 -4.329 -2.676 1.00 0.00 N ATOM 157 CA LYS A 14 1.179 -5.151 -2.580 1.00 0.00 C ATOM 158 C LYS A 14 2.402 -4.387 -3.076 1.00 0.00 C ATOM 159 O LYS A 14 2.298 -3.531 -3.954 1.00 0.00 O ATOM 160 CB LYS A 14 1.006 -6.439 -3.389 1.00 0.00 C ATOM 161 CG LYS A 14 1.948 -7.553 -2.967 1.00 0.00 C ATOM 162 CD LYS A 14 1.844 -8.753 -3.894 1.00 0.00 C ATOM 163 CE LYS A 14 2.806 -8.637 -5.066 1.00 0.00 C ATOM 164 NZ LYS A 14 2.248 -7.797 -6.161 1.00 0.00 N ATOM 0 H LYS A 14 -0.246 -4.019 -3.621 1.00 0.00 H new ATOM 0 HA LYS A 14 1.332 -5.406 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.022 -6.786 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.166 -6.219 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.973 -7.182 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.717 -7.859 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.057 -9.665 -3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.823 -8.839 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.747 -8.207 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.032 -9.632 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.412 -8.265 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.226 -7.670 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.716 -6.868 -6.159 1.00 0.00 H new ATOM 178 N CYS A 15 3.562 -4.703 -2.508 1.00 0.00 N ATOM 179 CA CYS A 15 4.806 -4.048 -2.892 1.00 0.00 C ATOM 180 C CYS A 15 5.403 -4.702 -4.135 1.00 0.00 C ATOM 181 O CYS A 15 5.050 -5.826 -4.488 1.00 0.00 O ATOM 182 CB CYS A 15 5.812 -4.101 -1.741 1.00 0.00 C ATOM 183 SG CYS A 15 7.477 -3.509 -2.181 1.00 0.00 S ATOM 0 H CYS A 15 3.665 -5.409 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 15 4.583 -3.006 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.432 -3.502 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.886 -5.128 -1.384 1.00 0.00 H new ATOM 188 N ASN A 16 6.311 -3.988 -4.794 1.00 0.00 N ATOM 189 CA ASN A 16 6.958 -4.498 -5.997 1.00 0.00 C ATOM 190 C ASN A 16 8.407 -4.884 -5.714 1.00 0.00 C ATOM 191 O ASN A 16 8.925 -5.845 -6.281 1.00 0.00 O ATOM 192 CB ASN A 16 6.906 -3.451 -7.112 1.00 0.00 C ATOM 193 CG ASN A 16 7.084 -4.063 -8.488 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.242 -4.831 -8.952 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.185 -3.724 -9.148 1.00 0.00 N ATOM 0 H ASN A 16 6.615 -3.055 -4.515 1.00 0.00 H new ATOM 0 HA ASN A 16 6.419 -5.389 -6.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.951 -2.928 -7.071 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.685 -2.707 -6.945 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.359 -4.104 -10.078 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.857 -3.083 -8.725 1.00 0.00 H new ATOM 202 N GLU A 17 9.053 -4.129 -4.832 1.00 0.00 N ATOM 203 CA GLU A 17 10.442 -4.392 -4.474 1.00 0.00 C ATOM 204 C GLU A 17 10.608 -5.816 -3.949 1.00 0.00 C ATOM 205 O GLU A 17 11.561 -6.512 -4.300 1.00 0.00 O ATOM 206 CB GLU A 17 10.920 -3.390 -3.421 1.00 0.00 C ATOM 207 CG GLU A 17 12.427 -3.202 -3.399 1.00 0.00 C ATOM 208 CD GLU A 17 12.952 -2.553 -4.665 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.905 -1.308 -4.757 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.409 -3.289 -5.564 1.00 0.00 O ATOM 0 H GLU A 17 8.637 -3.331 -4.352 1.00 0.00 H new ATOM 0 HA GLU A 17 11.049 -4.281 -5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.445 -2.427 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.590 -3.724 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.700 -2.589 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.908 -4.171 -3.265 1.00 0.00 H new ATOM 217 N CYS A 18 9.673 -6.242 -3.106 1.00 0.00 N ATOM 218 CA CYS A 18 9.715 -7.581 -2.531 1.00 0.00 C ATOM 219 C CYS A 18 8.410 -8.327 -2.796 1.00 0.00 C ATOM 220 O CYS A 18 8.418 -9.473 -3.243 1.00 0.00 O ATOM 221 CB CYS A 18 9.974 -7.504 -1.025 1.00 0.00 C ATOM 222 SG CYS A 18 8.803 -6.440 -0.122 1.00 0.00 S ATOM 0 H CYS A 18 8.877 -5.679 -2.806 1.00 0.00 H new ATOM 0 HA CYS A 18 10.530 -8.128 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.930 -8.510 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.986 -7.134 -0.860 1.00 0.00 H new ATOM 227 N GLY A 19 7.290 -7.667 -2.517 1.00 0.00 N ATOM 228 CA GLY A 19 5.993 -8.283 -2.731 1.00 0.00 C ATOM 229 C GLY A 19 5.133 -8.273 -1.483 1.00 0.00 C ATOM 230 O GLY A 19 4.088 -8.921 -1.435 1.00 0.00 O ATOM 0 H GLY A 19 7.257 -6.717 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.472 -7.757 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.133 -9.312 -3.064 1.00 0.00 H new ATOM 234 N LYS A 20 5.574 -7.537 -0.469 1.00 0.00 N ATOM 235 CA LYS A 20 4.839 -7.445 0.787 1.00 0.00 C ATOM 236 C LYS A 20 3.386 -7.053 0.539 1.00 0.00 C ATOM 237 O LYS A 20 3.043 -6.546 -0.529 1.00 0.00 O ATOM 238 CB LYS A 20 5.501 -6.427 1.717 1.00 0.00 C ATOM 239 CG LYS A 20 5.250 -6.694 3.191 1.00 0.00 C ATOM 240 CD LYS A 20 6.403 -6.205 4.051 1.00 0.00 C ATOM 241 CE LYS A 20 7.535 -7.220 4.095 1.00 0.00 C ATOM 242 NZ LYS A 20 8.364 -7.074 5.323 1.00 0.00 N ATOM 0 H LYS A 20 6.438 -6.995 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 20 4.857 -8.426 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.576 -6.426 1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.135 -5.430 1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.329 -6.199 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.105 -7.763 3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.776 -5.259 3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.047 -6.011 5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.121 -8.228 4.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.166 -7.099 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.124 -7.784 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.780 -6.121 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.768 -7.215 6.163 1.00 0.00 H new ATOM 256 N VAL A 21 2.535 -7.290 1.533 1.00 0.00 N ATOM 257 CA VAL A 21 1.120 -6.959 1.423 1.00 0.00 C ATOM 258 C VAL A 21 0.656 -6.126 2.613 1.00 0.00 C ATOM 259 O VAL A 21 1.146 -6.293 3.730 1.00 0.00 O ATOM 260 CB VAL A 21 0.252 -8.228 1.330 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.220 -7.862 1.211 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.692 -9.090 0.157 1.00 0.00 C ATOM 0 H VAL A 21 2.802 -7.710 2.423 1.00 0.00 H new ATOM 0 HA VAL A 21 1.001 -6.378 0.508 1.00 0.00 H new ATOM 0 HB VAL A 21 0.385 -8.805 2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.817 -8.772 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.525 -7.289 2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.374 -7.262 0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.068 -9.982 0.107 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.591 -8.524 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.733 -9.383 0.291 1.00 0.00 H new ATOM 272 N PHE A 22 -0.291 -5.227 2.365 1.00 0.00 N ATOM 273 CA PHE A 22 -0.821 -4.366 3.416 1.00 0.00 C ATOM 274 C PHE A 22 -2.280 -4.011 3.144 1.00 0.00 C ATOM 275 O PHE A 22 -2.782 -4.203 2.036 1.00 0.00 O ATOM 276 CB PHE A 22 0.014 -3.089 3.529 1.00 0.00 C ATOM 277 CG PHE A 22 1.494 -3.330 3.432 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.100 -3.515 2.200 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.278 -3.373 4.573 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.461 -3.736 2.107 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.640 -3.594 4.487 1.00 0.00 C ATOM 282 CZ PHE A 22 4.232 -3.777 3.252 1.00 0.00 C ATOM 0 H PHE A 22 -0.707 -5.076 1.446 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.767 -4.911 4.359 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.286 -2.397 2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.206 -2.604 4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.502 -3.486 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.820 -3.232 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.921 -3.876 1.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.241 -3.624 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.295 -3.952 3.182 1.00 0.00 H new ATOM 292 N THR A 23 -2.957 -3.491 4.164 1.00 0.00 N ATOM 293 CA THR A 23 -4.358 -3.111 4.037 1.00 0.00 C ATOM 294 C THR A 23 -4.495 -1.688 3.506 1.00 0.00 C ATOM 295 O THR A 23 -5.146 -1.456 2.488 1.00 0.00 O ATOM 296 CB THR A 23 -5.093 -3.216 5.386 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.917 -4.525 5.939 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.577 -2.927 5.217 1.00 0.00 C ATOM 0 H THR A 23 -2.557 -3.324 5.087 1.00 0.00 H new ATOM 0 HA THR A 23 -4.811 -3.806 3.330 1.00 0.00 H new ATOM 0 HB THR A 23 -4.669 -2.475 6.064 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.386 -4.583 6.798 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.076 -3.007 6.183 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.709 -1.919 4.823 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.011 -3.647 4.524 1.00 0.00 H new ATOM 306 N GLN A 24 -3.876 -0.740 4.202 1.00 0.00 N ATOM 307 CA GLN A 24 -3.930 0.661 3.800 1.00 0.00 C ATOM 308 C GLN A 24 -2.740 1.019 2.916 1.00 0.00 C ATOM 309 O GLN A 24 -1.743 0.300 2.879 1.00 0.00 O ATOM 310 CB GLN A 24 -3.956 1.567 5.032 1.00 0.00 C ATOM 311 CG GLN A 24 -5.224 1.432 5.859 1.00 0.00 C ATOM 312 CD GLN A 24 -5.377 2.544 6.878 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.532 3.435 6.973 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.458 2.498 7.647 1.00 0.00 N ATOM 0 H GLN A 24 -3.332 -0.916 5.046 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.845 0.813 3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.096 1.336 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.849 2.604 4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.088 1.432 5.195 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.217 0.471 6.374 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.132 1.741 7.534 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.614 3.219 8.351 1.00 0.00 H new ATOM 323 N ASN A 25 -2.853 2.136 2.204 1.00 0.00 N ATOM 324 CA ASN A 25 -1.786 2.590 1.319 1.00 0.00 C ATOM 325 C ASN A 25 -0.551 2.994 2.118 1.00 0.00 C ATOM 326 O ASN A 25 0.522 2.413 1.958 1.00 0.00 O ATOM 327 CB ASN A 25 -2.266 3.768 0.470 1.00 0.00 C ATOM 328 CG ASN A 25 -1.585 3.821 -0.884 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.406 2.796 -1.542 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.200 5.020 -1.306 1.00 0.00 N ATOM 0 H ASN A 25 -3.672 2.743 2.223 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.517 1.763 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.344 3.695 0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.077 4.699 1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.735 5.118 -2.209 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.369 5.843 -0.727 1.00 0.00 H new ATOM 337 N SER A 26 -0.712 3.994 2.979 1.00 0.00 N ATOM 338 CA SER A 26 0.391 4.479 3.802 1.00 0.00 C ATOM 339 C SER A 26 1.315 3.333 4.201 1.00 0.00 C ATOM 340 O SER A 26 2.533 3.417 4.039 1.00 0.00 O ATOM 341 CB SER A 26 -0.147 5.176 5.053 1.00 0.00 C ATOM 342 OG SER A 26 0.834 6.023 5.626 1.00 0.00 O ATOM 0 H SER A 26 -1.595 4.484 3.125 1.00 0.00 H new ATOM 0 HA SER A 26 0.964 5.196 3.214 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.031 5.760 4.796 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.459 4.429 5.783 1.00 0.00 H new ATOM 0 HG SER A 26 1.716 5.793 5.266 1.00 0.00 H new ATOM 348 N HIS A 27 0.728 2.262 4.725 1.00 0.00 N ATOM 349 CA HIS A 27 1.498 1.098 5.148 1.00 0.00 C ATOM 350 C HIS A 27 2.424 0.624 4.032 1.00 0.00 C ATOM 351 O HIS A 27 3.599 0.340 4.265 1.00 0.00 O ATOM 352 CB HIS A 27 0.560 -0.036 5.565 1.00 0.00 C ATOM 353 CG HIS A 27 -0.345 0.323 6.703 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.779 1.527 7.143 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.912 -0.616 7.539 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.592 1.296 8.225 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.657 -0.005 8.443 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.278 2.176 4.867 1.00 0.00 H new ATOM 0 HA HIS A 27 2.108 1.388 6.003 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.046 -0.329 4.708 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.156 -0.905 5.845 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.769 -1.684 7.466 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.097 2.055 8.804 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.191 -0.460 9.183 1.00 0.00 H new ATOM 365 N LEU A 28 1.886 0.540 2.820 1.00 0.00 N ATOM 366 CA LEU A 28 2.664 0.100 1.667 1.00 0.00 C ATOM 367 C LEU A 28 3.555 1.224 1.150 1.00 0.00 C ATOM 368 O LEU A 28 4.779 1.093 1.110 1.00 0.00 O ATOM 369 CB LEU A 28 1.733 -0.382 0.553 1.00 0.00 C ATOM 370 CG LEU A 28 2.366 -0.541 -0.829 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.411 -1.647 -0.814 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.299 -0.828 -1.876 1.00 0.00 C ATOM 0 H LEU A 28 0.915 0.771 2.610 1.00 0.00 H new ATOM 0 HA LEU A 28 3.301 -0.726 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.311 -1.342 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.903 0.320 0.472 1.00 0.00 H new ATOM 0 HG LEU A 28 2.860 0.395 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.851 -1.746 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.191 -1.400 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.940 -2.588 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.769 -0.938 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.776 -1.749 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.588 -0.003 -1.906 1.00 0.00 H new ATOM 384 N THR A 29 2.934 2.331 0.755 1.00 0.00 N ATOM 385 CA THR A 29 3.670 3.479 0.242 1.00 0.00 C ATOM 386 C THR A 29 4.838 3.837 1.154 1.00 0.00 C ATOM 387 O THR A 29 5.855 4.358 0.700 1.00 0.00 O ATOM 388 CB THR A 29 2.756 4.710 0.090 1.00 0.00 C ATOM 389 OG1 THR A 29 1.430 4.296 -0.258 1.00 0.00 O ATOM 390 CG2 THR A 29 3.294 5.655 -0.975 1.00 0.00 C ATOM 0 H THR A 29 1.922 2.456 0.781 1.00 0.00 H new ATOM 0 HA THR A 29 4.053 3.196 -0.739 1.00 0.00 H new ATOM 0 HB THR A 29 2.733 5.238 1.043 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.785 4.728 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.632 6.517 -1.065 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.292 5.991 -0.693 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.344 5.135 -1.932 1.00 0.00 H new ATOM 398 N ASN A 30 4.684 3.551 2.443 1.00 0.00 N ATOM 399 CA ASN A 30 5.727 3.843 3.420 1.00 0.00 C ATOM 400 C ASN A 30 6.727 2.694 3.507 1.00 0.00 C ATOM 401 O ASN A 30 7.933 2.913 3.622 1.00 0.00 O ATOM 402 CB ASN A 30 5.109 4.102 4.795 1.00 0.00 C ATOM 403 CG ASN A 30 4.273 5.367 4.824 1.00 0.00 C ATOM 404 OD1 ASN A 30 3.291 5.407 5.717 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 4.507 6.297 4.052 1.00 0.00 N flip ATOM 0 H ASN A 30 3.848 3.118 2.835 1.00 0.00 H new ATOM 0 HA ASN A 30 6.256 4.738 3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.487 3.252 5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.902 4.177 5.539 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.272 6.223 3.382 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.936 7.141 4.083 1.00 0.00 H new ATOM 412 N HIS A 31 6.217 1.467 3.453 1.00 0.00 N ATOM 413 CA HIS A 31 7.065 0.283 3.525 1.00 0.00 C ATOM 414 C HIS A 31 8.201 0.365 2.510 1.00 0.00 C ATOM 415 O HIS A 31 9.316 -0.084 2.775 1.00 0.00 O ATOM 416 CB HIS A 31 6.236 -0.979 3.279 1.00 0.00 C ATOM 417 CG HIS A 31 7.028 -2.113 2.705 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.811 -2.949 3.473 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.154 -2.549 1.430 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.386 -3.848 2.695 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.003 -3.628 1.450 1.00 0.00 N ATOM 0 H HIS A 31 5.221 1.267 3.360 1.00 0.00 H new ATOM 0 HA HIS A 31 7.497 0.236 4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.788 -1.299 4.220 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.417 -0.739 2.601 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.928 -2.883 4.484 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.676 -2.127 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.056 -4.630 3.021 1.00 0.00 H new ATOM 429 N TRP A 32 7.910 0.941 1.349 1.00 0.00 N ATOM 430 CA TRP A 32 8.907 1.081 0.294 1.00 0.00 C ATOM 431 C TRP A 32 10.135 1.830 0.802 1.00 0.00 C ATOM 432 O TRP A 32 11.261 1.542 0.397 1.00 0.00 O ATOM 433 CB TRP A 32 8.309 1.813 -0.908 1.00 0.00 C ATOM 434 CG TRP A 32 7.680 0.893 -1.910 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.550 0.145 -1.740 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.146 0.623 -3.237 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.286 -0.574 -2.881 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.250 -0.297 -3.814 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.232 1.071 -3.994 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.409 -0.777 -5.111 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.389 0.594 -5.281 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.481 -0.322 -5.830 1.00 0.00 C ATOM 0 H TRP A 32 6.992 1.319 1.114 1.00 0.00 H new ATOM 0 HA TRP A 32 9.215 0.082 -0.015 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.560 2.523 -0.557 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.092 2.392 -1.398 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.952 0.122 -0.841 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.500 -1.211 -3.012 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.936 1.778 -3.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.711 -1.484 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.226 0.933 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.630 -0.675 -6.840 1.00 0.00 H new ATOM 453 N ARG A 33 9.909 2.793 1.690 1.00 0.00 N ATOM 454 CA ARG A 33 10.998 3.584 2.252 1.00 0.00 C ATOM 455 C ARG A 33 12.050 2.683 2.892 1.00 0.00 C ATOM 456 O ARG A 33 13.245 2.974 2.838 1.00 0.00 O ATOM 457 CB ARG A 33 10.457 4.571 3.288 1.00 0.00 C ATOM 458 CG ARG A 33 9.639 5.701 2.685 1.00 0.00 C ATOM 459 CD ARG A 33 8.888 6.478 3.754 1.00 0.00 C ATOM 460 NE ARG A 33 9.795 7.154 4.678 1.00 0.00 N ATOM 461 CZ ARG A 33 10.345 8.338 4.434 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.081 8.974 3.301 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.160 8.889 5.324 1.00 0.00 N ATOM 0 H ARG A 33 8.983 3.044 2.036 1.00 0.00 H new ATOM 0 HA ARG A 33 11.467 4.140 1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.840 4.030 4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.293 4.996 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.297 6.376 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.930 5.294 1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.240 7.214 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.244 5.798 4.311 1.00 0.00 H new ATOM 0 HE ARG A 33 10.018 6.691 5.559 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.454 8.554 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.505 9.883 3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.365 8.403 6.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.582 9.798 5.135 1.00 0.00 H new ATOM 477 N ILE A 34 11.597 1.591 3.497 1.00 0.00 N ATOM 478 CA ILE A 34 12.500 0.648 4.147 1.00 0.00 C ATOM 479 C ILE A 34 13.505 0.075 3.153 1.00 0.00 C ATOM 480 O ILE A 34 14.610 -0.318 3.528 1.00 0.00 O ATOM 481 CB ILE A 34 11.726 -0.511 4.803 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.387 -1.580 3.763 1.00 0.00 C ATOM 483 CG2 ILE A 34 10.461 0.008 5.470 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.450 -2.647 3.625 1.00 0.00 C ATOM 0 H ILE A 34 10.611 1.337 3.551 1.00 0.00 H new ATOM 0 HA ILE A 34 13.033 1.202 4.920 1.00 0.00 H new ATOM 0 HB ILE A 34 12.357 -0.963 5.568 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.443 -2.052 4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.238 -1.100 2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 34 9.925 -0.823 5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.726 0.736 6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.824 0.482 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.143 -3.371 2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.391 -2.186 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.584 -3.153 4.581 1.00 0.00 H new ATOM 496 N HIS A 35 13.114 0.033 1.883 1.00 0.00 N ATOM 497 CA HIS A 35 13.982 -0.490 0.834 1.00 0.00 C ATOM 498 C HIS A 35 15.058 0.526 0.462 1.00 0.00 C ATOM 499 O HIS A 35 16.173 0.158 0.091 1.00 0.00 O ATOM 500 CB HIS A 35 13.160 -0.855 -0.403 1.00 0.00 C ATOM 501 CG HIS A 35 12.233 -2.011 -0.186 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.606 -3.160 0.480 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.942 -2.191 -0.549 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.584 -3.997 0.514 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.562 -3.433 -0.103 1.00 0.00 N ATOM 0 H HIS A 35 12.203 0.354 1.556 1.00 0.00 H new ATOM 0 HA HIS A 35 14.470 -1.387 1.215 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.578 0.014 -0.712 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.838 -1.092 -1.223 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.526 -3.336 0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.325 -1.488 -1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.585 -4.976 0.969 1.00 0.00 H new ATOM 513 N THR A 36 14.716 1.807 0.564 1.00 0.00 N ATOM 514 CA THR A 36 15.651 2.876 0.237 1.00 0.00 C ATOM 515 C THR A 36 16.663 3.084 1.359 1.00 0.00 C ATOM 516 O THR A 36 17.871 3.059 1.130 1.00 0.00 O ATOM 517 CB THR A 36 14.916 4.203 -0.028 1.00 0.00 C ATOM 518 OG1 THR A 36 14.100 4.545 1.097 1.00 0.00 O ATOM 519 CG2 THR A 36 14.052 4.103 -1.276 1.00 0.00 C ATOM 0 H THR A 36 13.798 2.129 0.871 1.00 0.00 H new ATOM 0 HA THR A 36 16.175 2.572 -0.669 1.00 0.00 H new ATOM 0 HB THR A 36 15.663 4.981 -0.184 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.828 3.728 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.543 5.052 -1.443 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.681 3.872 -2.136 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.313 3.313 -1.144 1.00 0.00 H new ATOM 527 N GLY A 37 16.160 3.288 2.573 1.00 0.00 N ATOM 528 CA GLY A 37 17.034 3.496 3.712 1.00 0.00 C ATOM 529 C GLY A 37 17.178 2.253 4.568 1.00 0.00 C ATOM 530 O GLY A 37 16.625 1.203 4.244 1.00 0.00 O ATOM 0 H GLY A 37 15.163 3.313 2.787 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.018 3.806 3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 37 16.643 4.310 4.322 1.00 0.00 H new ATOM 534 N GLU A 38 17.924 2.372 5.661 1.00 0.00 N ATOM 535 CA GLU A 38 18.141 1.248 6.564 1.00 0.00 C ATOM 536 C GLU A 38 18.269 -0.058 5.785 1.00 0.00 C ATOM 537 O GLU A 38 17.914 -1.128 6.280 1.00 0.00 O ATOM 538 CB GLU A 38 16.992 1.143 7.569 1.00 0.00 C ATOM 539 CG GLU A 38 17.027 2.215 8.646 1.00 0.00 C ATOM 540 CD GLU A 38 18.326 2.214 9.429 1.00 0.00 C ATOM 541 OE1 GLU A 38 18.400 1.501 10.452 1.00 0.00 O ATOM 542 OE2 GLU A 38 19.267 2.925 9.019 1.00 0.00 O ATOM 0 H GLU A 38 18.388 3.235 5.943 1.00 0.00 H new ATOM 0 HA GLU A 38 19.072 1.423 7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.045 1.208 7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.023 0.162 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.886 3.193 8.185 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.194 2.063 9.332 1.00 0.00 H new ATOM 549 N LYS A 39 18.779 0.037 4.561 1.00 0.00 N ATOM 550 CA LYS A 39 18.956 -1.135 3.712 1.00 0.00 C ATOM 551 C LYS A 39 19.637 -2.264 4.478 1.00 0.00 C ATOM 552 O LYS A 39 19.103 -3.365 4.614 1.00 0.00 O ATOM 553 CB LYS A 39 19.780 -0.773 2.474 1.00 0.00 C ATOM 554 CG LYS A 39 20.633 -1.918 1.956 1.00 0.00 C ATOM 555 CD LYS A 39 21.101 -1.665 0.533 1.00 0.00 C ATOM 556 CE LYS A 39 22.433 -0.931 0.507 1.00 0.00 C ATOM 557 NZ LYS A 39 22.287 0.499 0.895 1.00 0.00 N ATOM 0 H LYS A 39 19.077 0.915 4.135 1.00 0.00 H new ATOM 0 HA LYS A 39 17.970 -1.477 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.106 -0.446 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.426 0.072 2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.498 -2.052 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.060 -2.845 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.197 -2.614 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.351 -1.080 0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.131 -1.422 1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.863 -0.994 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.034 1.061 0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.356 0.848 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.370 0.589 1.928 1.00 0.00 H new ATOM 571 N PRO A 40 20.845 -1.987 4.992 1.00 0.00 N ATOM 572 CA PRO A 40 21.624 -2.966 5.754 1.00 0.00 C ATOM 573 C PRO A 40 21.006 -3.266 7.115 1.00 0.00 C ATOM 574 O PRO A 40 20.033 -2.629 7.520 1.00 0.00 O ATOM 575 CB PRO A 40 22.984 -2.284 5.924 1.00 0.00 C ATOM 576 CG PRO A 40 22.690 -0.826 5.831 1.00 0.00 C ATOM 577 CD PRO A 40 21.542 -0.696 4.868 1.00 0.00 C ATOM 0 HA PRO A 40 21.675 -3.929 5.246 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.436 -2.536 6.883 1.00 0.00 H new ATOM 0 HB3 PRO A 40 23.684 -2.597 5.149 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.429 -0.417 6.807 1.00 0.00 H new ATOM 0 HG3 PRO A 40 23.561 -0.274 5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.891 0.139 5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 40 21.889 -0.523 3.849 1.00 0.00 H new ATOM 585 N SER A 41 21.577 -4.239 7.818 1.00 0.00 N ATOM 586 CA SER A 41 21.079 -4.626 9.133 1.00 0.00 C ATOM 587 C SER A 41 21.849 -3.909 10.238 1.00 0.00 C ATOM 588 O SER A 41 22.940 -3.387 10.012 1.00 0.00 O ATOM 589 CB SER A 41 21.189 -6.140 9.319 1.00 0.00 C ATOM 590 OG SER A 41 20.455 -6.831 8.323 1.00 0.00 O ATOM 0 H SER A 41 22.385 -4.774 7.499 1.00 0.00 H new ATOM 0 HA SER A 41 20.030 -4.335 9.197 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.236 -6.440 9.277 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.818 -6.416 10.306 1.00 0.00 H new ATOM 0 HG SER A 41 20.543 -7.797 8.463 1.00 0.00 H new ATOM 596 N GLY A 42 21.272 -3.888 11.436 1.00 0.00 N ATOM 597 CA GLY A 42 21.917 -3.233 12.559 1.00 0.00 C ATOM 598 C GLY A 42 21.244 -3.551 13.880 1.00 0.00 C ATOM 599 O GLY A 42 20.122 -4.055 13.924 1.00 0.00 O ATOM 0 H GLY A 42 20.369 -4.313 11.649 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.962 -3.540 12.604 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.908 -2.155 12.401 1.00 0.00 H new ATOM 603 N PRO A 43 21.939 -3.254 14.988 1.00 0.00 N ATOM 604 CA PRO A 43 21.421 -3.504 16.337 1.00 0.00 C ATOM 605 C PRO A 43 20.265 -2.576 16.695 1.00 0.00 C ATOM 606 O PRO A 43 20.194 -1.444 16.217 1.00 0.00 O ATOM 607 CB PRO A 43 22.628 -3.226 17.237 1.00 0.00 C ATOM 608 CG PRO A 43 23.474 -2.282 16.455 1.00 0.00 C ATOM 609 CD PRO A 43 23.282 -2.652 15.010 1.00 0.00 C ATOM 0 HA PRO A 43 21.019 -4.512 16.439 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.321 -2.789 18.187 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.169 -4.144 17.469 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.176 -1.249 16.636 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.522 -2.367 16.743 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.342 -1.779 14.360 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.043 -3.355 14.671 1.00 0.00 H new ATOM 617 N SER A 44 19.362 -3.064 17.540 1.00 0.00 N ATOM 618 CA SER A 44 18.206 -2.279 17.959 1.00 0.00 C ATOM 619 C SER A 44 18.625 -1.165 18.914 1.00 0.00 C ATOM 620 O SER A 44 19.741 -1.163 19.433 1.00 0.00 O ATOM 621 CB SER A 44 17.169 -3.180 18.632 1.00 0.00 C ATOM 622 OG SER A 44 16.371 -3.846 17.668 1.00 0.00 O ATOM 0 H SER A 44 19.408 -3.998 17.947 1.00 0.00 H new ATOM 0 HA SER A 44 17.763 -1.827 17.072 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.673 -3.914 19.261 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.533 -2.583 19.286 1.00 0.00 H new ATOM 0 HG SER A 44 15.717 -4.417 18.123 1.00 0.00 H new ATOM 628 N SER A 45 17.720 -0.218 19.141 1.00 0.00 N ATOM 629 CA SER A 45 17.994 0.905 20.030 1.00 0.00 C ATOM 630 C SER A 45 16.888 1.057 21.070 1.00 0.00 C ATOM 631 O SER A 45 15.802 0.500 20.923 1.00 0.00 O ATOM 632 CB SER A 45 18.135 2.198 19.225 1.00 0.00 C ATOM 633 OG SER A 45 18.824 3.188 19.968 1.00 0.00 O ATOM 0 H SER A 45 16.790 -0.206 18.721 1.00 0.00 H new ATOM 0 HA SER A 45 18.931 0.705 20.549 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.671 1.996 18.298 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.148 2.568 18.949 1.00 0.00 H new ATOM 0 HG SER A 45 18.903 4.004 19.431 1.00 0.00 H new ATOM 639 N GLY A 46 17.175 1.818 22.122 1.00 0.00 N ATOM 640 CA GLY A 46 16.196 2.031 23.172 1.00 0.00 C ATOM 641 C GLY A 46 14.789 2.189 22.630 1.00 0.00 C ATOM 642 O GLY A 46 14.185 3.242 22.827 1.00 0.00 O ATOM 0 H GLY A 46 18.067 2.290 22.266 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.223 1.190 23.865 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.465 2.921 23.740 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.839 -4.259 -0.367 1.00 0.00 ZN