USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 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+ -128:sc= 0.0632 (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 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.722 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0142) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.094 K(o=-0.094,f=-1.5!) USER MOD Single : A 27 HIS : no HE2:sc= -0.472! C(o=-0.47!,f=-5.1!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.327 F(o=-0.89,f=-0.33) USER MOD Single : A 30 GLN : amide:sc=-0.00228 X(o=-0.0023,f=-0.4) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 34:sc= 0.208 USER MOD Single : A 40 SER OG : 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 -29.163 15.821 2.509 1.00 0.00 N ATOM 2 CA GLY A 1 -27.828 15.680 1.957 1.00 0.00 C ATOM 3 C GLY A 1 -26.840 15.128 2.965 1.00 0.00 C ATOM 4 O GLY A 1 -27.231 14.501 3.949 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.848 15.350 1.885 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.197 15.384 3.452 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.402 16.830 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.864 15.021 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.479 16.651 1.605 1.00 0.00 H new ATOM 8 N SER A 2 -25.554 15.360 2.719 1.00 0.00 N ATOM 9 CA SER A 2 -24.506 14.877 3.610 1.00 0.00 C ATOM 10 C SER A 2 -23.423 15.935 3.799 1.00 0.00 C ATOM 11 O SER A 2 -23.324 16.884 3.021 1.00 0.00 O ATOM 12 CB SER A 2 -23.888 13.592 3.055 1.00 0.00 C ATOM 13 OG SER A 2 -24.860 12.568 2.939 1.00 0.00 O ATOM 0 H SER A 2 -25.213 15.879 1.910 1.00 0.00 H new ATOM 0 HA SER A 2 -24.957 14.666 4.580 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.445 13.790 2.079 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.082 13.260 3.709 1.00 0.00 H new ATOM 0 HG SER A 2 -24.441 11.758 2.581 1.00 0.00 H new ATOM 19 N SER A 3 -22.614 15.765 4.839 1.00 0.00 N ATOM 20 CA SER A 3 -21.540 16.707 5.134 1.00 0.00 C ATOM 21 C SER A 3 -20.337 16.460 4.229 1.00 0.00 C ATOM 22 O SER A 3 -19.758 17.395 3.679 1.00 0.00 O ATOM 23 CB SER A 3 -21.121 16.592 6.601 1.00 0.00 C ATOM 24 OG SER A 3 -20.106 17.528 6.917 1.00 0.00 O ATOM 0 H SER A 3 -22.681 14.984 5.492 1.00 0.00 H new ATOM 0 HA SER A 3 -21.912 17.714 4.948 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.986 16.758 7.243 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.764 15.582 6.802 1.00 0.00 H new ATOM 0 HG SER A 3 -19.857 17.435 7.860 1.00 0.00 H new ATOM 30 N GLY A 4 -19.967 15.191 4.080 1.00 0.00 N ATOM 31 CA GLY A 4 -18.835 14.843 3.242 1.00 0.00 C ATOM 32 C GLY A 4 -17.818 13.984 3.968 1.00 0.00 C ATOM 33 O GLY A 4 -17.884 13.829 5.187 1.00 0.00 O ATOM 0 H GLY A 4 -20.431 14.399 4.525 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.190 14.312 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.352 15.755 2.892 1.00 0.00 H new ATOM 37 N SER A 5 -16.876 13.422 3.217 1.00 0.00 N ATOM 38 CA SER A 5 -15.845 12.570 3.795 1.00 0.00 C ATOM 39 C SER A 5 -14.623 13.391 4.196 1.00 0.00 C ATOM 40 O SER A 5 -14.219 14.310 3.485 1.00 0.00 O ATOM 41 CB SER A 5 -15.437 11.480 2.801 1.00 0.00 C ATOM 42 OG SER A 5 -16.563 10.732 2.375 1.00 0.00 O ATOM 0 H SER A 5 -16.806 13.542 2.206 1.00 0.00 H new ATOM 0 HA SER A 5 -16.256 12.101 4.689 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.950 11.934 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.708 10.815 3.264 1.00 0.00 H new ATOM 0 HG SER A 5 -16.277 10.043 1.739 1.00 0.00 H new ATOM 48 N SER A 6 -14.040 13.051 5.341 1.00 0.00 N ATOM 49 CA SER A 6 -12.866 13.758 5.841 1.00 0.00 C ATOM 50 C SER A 6 -11.771 13.811 4.779 1.00 0.00 C ATOM 51 O SER A 6 -11.767 13.021 3.836 1.00 0.00 O ATOM 52 CB SER A 6 -12.335 13.080 7.105 1.00 0.00 C ATOM 53 OG SER A 6 -11.828 11.789 6.815 1.00 0.00 O ATOM 0 H SER A 6 -14.361 12.290 5.940 1.00 0.00 H new ATOM 0 HA SER A 6 -13.163 14.778 6.083 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.549 13.692 7.547 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.133 13.004 7.843 1.00 0.00 H new ATOM 0 HG SER A 6 -11.493 11.377 7.638 1.00 0.00 H new ATOM 59 N GLY A 7 -10.843 14.749 4.941 1.00 0.00 N ATOM 60 CA GLY A 7 -9.756 14.889 3.991 1.00 0.00 C ATOM 61 C GLY A 7 -9.688 16.278 3.387 1.00 0.00 C ATOM 62 O GLY A 7 -10.414 16.587 2.442 1.00 0.00 O ATOM 0 H GLY A 7 -10.825 15.415 5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.812 14.666 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.877 14.155 3.194 1.00 0.00 H new ATOM 66 N SER A 8 -8.815 17.118 3.934 1.00 0.00 N ATOM 67 CA SER A 8 -8.660 18.483 3.447 1.00 0.00 C ATOM 68 C SER A 8 -7.215 18.753 3.039 1.00 0.00 C ATOM 69 O SER A 8 -6.682 19.836 3.279 1.00 0.00 O ATOM 70 CB SER A 8 -9.094 19.483 4.521 1.00 0.00 C ATOM 71 OG SER A 8 -8.203 19.466 5.623 1.00 0.00 O ATOM 0 H SER A 8 -8.204 16.877 4.715 1.00 0.00 H new ATOM 0 HA SER A 8 -9.296 18.604 2.570 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.132 20.486 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.102 19.243 4.860 1.00 0.00 H new ATOM 0 HG SER A 8 -8.501 20.115 6.295 1.00 0.00 H new ATOM 77 N GLY A 9 -6.586 17.759 2.420 1.00 0.00 N ATOM 78 CA GLY A 9 -5.208 17.907 1.988 1.00 0.00 C ATOM 79 C GLY A 9 -4.768 16.793 1.059 1.00 0.00 C ATOM 80 O GLY A 9 -5.511 16.393 0.162 1.00 0.00 O ATOM 0 H GLY A 9 -7.006 16.854 2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.090 18.865 1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.557 17.926 2.862 1.00 0.00 H new ATOM 84 N LYS A 10 -3.557 16.291 1.271 1.00 0.00 N ATOM 85 CA LYS A 10 -3.017 15.217 0.447 1.00 0.00 C ATOM 86 C LYS A 10 -2.319 14.169 1.307 1.00 0.00 C ATOM 87 O LYS A 10 -1.904 14.449 2.432 1.00 0.00 O ATOM 88 CB LYS A 10 -2.038 15.781 -0.585 1.00 0.00 C ATOM 89 CG LYS A 10 -0.865 16.523 0.032 1.00 0.00 C ATOM 90 CD LYS A 10 0.301 15.590 0.311 1.00 0.00 C ATOM 91 CE LYS A 10 1.076 15.270 -0.958 1.00 0.00 C ATOM 92 NZ LYS A 10 2.391 14.638 -0.661 1.00 0.00 N ATOM 0 H LYS A 10 -2.929 16.612 2.008 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.848 14.739 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.658 14.964 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.575 16.456 -1.251 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.543 17.319 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.182 16.998 0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.969 16.049 1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.069 14.666 0.755 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.486 14.602 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.234 16.186 -1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.888 14.436 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.965 15.285 -0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.240 13.751 -0.140 1.00 0.00 H new ATOM 106 N LYS A 11 -2.190 12.960 0.770 1.00 0.00 N ATOM 107 CA LYS A 11 -1.538 11.870 1.487 1.00 0.00 C ATOM 108 C LYS A 11 -0.708 11.013 0.536 1.00 0.00 C ATOM 109 O LYS A 11 -0.954 10.964 -0.669 1.00 0.00 O ATOM 110 CB LYS A 11 -2.582 11.002 2.194 1.00 0.00 C ATOM 111 CG LYS A 11 -3.171 11.649 3.435 1.00 0.00 C ATOM 112 CD LYS A 11 -3.706 10.609 4.406 1.00 0.00 C ATOM 113 CE LYS A 11 -4.773 11.194 5.318 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.114 11.199 4.670 1.00 0.00 N ATOM 0 H LYS A 11 -2.528 12.710 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.871 12.305 2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.387 10.776 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.125 10.052 2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.409 12.251 3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.975 12.326 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.122 9.770 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.887 10.217 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.818 10.617 6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.498 12.213 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.814 11.605 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.078 11.771 3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.388 10.224 4.431 1.00 0.00 H new ATOM 128 N PRO A 12 0.298 10.319 1.089 1.00 0.00 N ATOM 129 CA PRO A 12 1.183 9.450 0.308 1.00 0.00 C ATOM 130 C PRO A 12 0.469 8.201 -0.198 1.00 0.00 C ATOM 131 O PRO A 12 -0.113 8.203 -1.283 1.00 0.00 O ATOM 132 CB PRO A 12 2.280 9.071 1.306 1.00 0.00 C ATOM 133 CG PRO A 12 1.636 9.203 2.644 1.00 0.00 C ATOM 134 CD PRO A 12 0.648 10.329 2.519 1.00 0.00 C ATOM 0 HA PRO A 12 1.556 9.947 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.636 8.055 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.143 9.730 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.138 8.277 2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.377 9.418 3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.227 10.167 3.148 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.084 11.282 2.819 1.00 0.00 H new ATOM 142 N TYR A 13 0.518 7.135 0.594 1.00 0.00 N ATOM 143 CA TYR A 13 -0.122 5.878 0.225 1.00 0.00 C ATOM 144 C TYR A 13 -1.256 5.541 1.188 1.00 0.00 C ATOM 145 O TYR A 13 -1.372 6.136 2.259 1.00 0.00 O ATOM 146 CB TYR A 13 0.904 4.744 0.211 1.00 0.00 C ATOM 147 CG TYR A 13 2.064 4.988 -0.728 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.977 4.650 -2.073 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.246 5.556 -0.270 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.035 4.871 -2.935 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.308 5.782 -1.125 1.00 0.00 C ATOM 152 CZ TYR A 13 4.198 5.437 -2.456 1.00 0.00 C ATOM 153 OH TYR A 13 5.253 5.659 -3.310 1.00 0.00 O ATOM 0 H TYR A 13 0.994 7.117 1.496 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.541 5.993 -0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.289 4.601 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.405 3.818 -0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.068 4.207 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.337 5.826 0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.951 4.602 -3.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.219 6.226 -0.753 1.00 0.00 H new ATOM 0 HH TYR A 13 5.764 6.437 -3.004 1.00 0.00 H new ATOM 163 N GLU A 14 -2.090 4.582 0.797 1.00 0.00 N ATOM 164 CA GLU A 14 -3.216 4.166 1.625 1.00 0.00 C ATOM 165 C GLU A 14 -3.374 2.648 1.605 1.00 0.00 C ATOM 166 O GLU A 14 -3.467 2.036 0.541 1.00 0.00 O ATOM 167 CB GLU A 14 -4.506 4.830 1.143 1.00 0.00 C ATOM 168 CG GLU A 14 -4.822 4.557 -0.318 1.00 0.00 C ATOM 169 CD GLU A 14 -3.846 5.233 -1.262 1.00 0.00 C ATOM 170 OE1 GLU A 14 -3.724 6.474 -1.202 1.00 0.00 O ATOM 171 OE2 GLU A 14 -3.205 4.520 -2.062 1.00 0.00 O ATOM 0 H GLU A 14 -2.007 4.079 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.016 4.480 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.336 4.480 1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.429 5.907 1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.807 3.481 -0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.832 4.902 -0.538 1.00 0.00 H new ATOM 178 N CYS A 15 -3.402 2.046 2.789 1.00 0.00 N ATOM 179 CA CYS A 15 -3.547 0.601 2.910 1.00 0.00 C ATOM 180 C CYS A 15 -4.998 0.180 2.695 1.00 0.00 C ATOM 181 O CYS A 15 -5.904 1.013 2.694 1.00 0.00 O ATOM 182 CB CYS A 15 -3.067 0.132 4.285 1.00 0.00 C ATOM 183 SG CYS A 15 -2.602 -1.629 4.350 1.00 0.00 S ATOM 0 H CYS A 15 -3.326 2.538 3.679 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.933 0.134 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.209 0.735 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.855 0.316 5.015 1.00 0.00 H new ATOM 188 N LYS A 16 -5.211 -1.119 2.512 1.00 0.00 N ATOM 189 CA LYS A 16 -6.551 -1.652 2.297 1.00 0.00 C ATOM 190 C LYS A 16 -7.005 -2.480 3.495 1.00 0.00 C ATOM 191 O LYS A 16 -8.201 -2.677 3.705 1.00 0.00 O ATOM 192 CB LYS A 16 -6.583 -2.509 1.029 1.00 0.00 C ATOM 193 CG LYS A 16 -7.955 -2.584 0.381 1.00 0.00 C ATOM 194 CD LYS A 16 -8.152 -1.472 -0.636 1.00 0.00 C ATOM 195 CE LYS A 16 -8.420 -0.137 0.043 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.976 0.866 -0.906 1.00 0.00 N ATOM 0 H LYS A 16 -4.472 -1.822 2.508 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.235 -0.812 2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.872 -2.104 0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.250 -3.518 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.075 -3.551 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.726 -2.517 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.265 -1.390 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.986 -1.721 -1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.118 -0.283 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.494 0.244 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.034 1.793 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.357 0.937 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.927 0.570 -1.206 1.00 0.00 H new ATOM 210 N GLU A 17 -6.043 -2.960 4.276 1.00 0.00 N ATOM 211 CA GLU A 17 -6.346 -3.766 5.453 1.00 0.00 C ATOM 212 C GLU A 17 -6.580 -2.880 6.673 1.00 0.00 C ATOM 213 O GLU A 17 -7.670 -2.866 7.246 1.00 0.00 O ATOM 214 CB GLU A 17 -5.208 -4.749 5.733 1.00 0.00 C ATOM 215 CG GLU A 17 -4.623 -5.376 4.478 1.00 0.00 C ATOM 216 CD GLU A 17 -5.476 -6.508 3.940 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.708 -6.472 4.147 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.914 -7.429 3.312 1.00 0.00 O ATOM 0 H GLU A 17 -5.048 -2.805 4.115 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.259 -4.327 5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.416 -4.231 6.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.575 -5.540 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.516 -4.610 3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.623 -5.751 4.696 1.00 0.00 H new ATOM 225 N CYS A 18 -5.547 -2.142 7.067 1.00 0.00 N ATOM 226 CA CYS A 18 -5.637 -1.253 8.219 1.00 0.00 C ATOM 227 C CYS A 18 -5.917 0.181 7.780 1.00 0.00 C ATOM 228 O CYS A 18 -6.279 1.031 8.594 1.00 0.00 O ATOM 229 CB CYS A 18 -4.342 -1.306 9.032 1.00 0.00 C ATOM 230 SG CYS A 18 -2.877 -0.696 8.138 1.00 0.00 S ATOM 0 H CYS A 18 -4.638 -2.142 6.605 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.464 -1.590 8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.471 -0.717 9.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.162 -2.335 9.342 1.00 0.00 H new ATOM 235 N ARG A 19 -5.747 0.442 6.488 1.00 0.00 N ATOM 236 CA ARG A 19 -5.981 1.773 5.940 1.00 0.00 C ATOM 237 C ARG A 19 -5.014 2.787 6.545 1.00 0.00 C ATOM 238 O ARG A 19 -5.338 3.967 6.679 1.00 0.00 O ATOM 239 CB ARG A 19 -7.423 2.210 6.202 1.00 0.00 C ATOM 240 CG ARG A 19 -8.461 1.240 5.660 1.00 0.00 C ATOM 241 CD ARG A 19 -8.799 1.539 4.208 1.00 0.00 C ATOM 242 NE ARG A 19 -9.826 2.570 4.087 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.126 3.178 2.944 1.00 0.00 C ATOM 244 NH1 ARG A 19 -9.481 2.859 1.831 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.073 4.107 2.914 1.00 0.00 N ATOM 0 H ARG A 19 -5.448 -0.250 5.801 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.811 1.730 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.570 2.324 7.276 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.584 3.190 5.753 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.086 0.220 5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.366 1.299 6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.899 1.861 3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.142 0.627 3.720 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.341 2.838 4.925 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.752 2.145 1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.713 3.327 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.571 4.355 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.303 4.573 2.036 1.00 0.00 H new ATOM 259 N LYS A 20 -3.825 2.318 6.908 1.00 0.00 N ATOM 260 CA LYS A 20 -2.809 3.183 7.498 1.00 0.00 C ATOM 261 C LYS A 20 -1.858 3.712 6.429 1.00 0.00 C ATOM 262 O LYS A 20 -1.111 2.951 5.815 1.00 0.00 O ATOM 263 CB LYS A 20 -2.019 2.422 8.565 1.00 0.00 C ATOM 264 CG LYS A 20 -1.092 3.305 9.381 1.00 0.00 C ATOM 265 CD LYS A 20 0.130 2.539 9.860 1.00 0.00 C ATOM 266 CE LYS A 20 1.094 3.442 10.615 1.00 0.00 C ATOM 267 NZ LYS A 20 2.211 2.672 11.227 1.00 0.00 N ATOM 0 H LYS A 20 -3.541 1.344 6.804 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.314 4.030 7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.718 1.925 9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.431 1.641 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.776 4.157 8.779 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.631 3.705 10.240 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.184 1.719 10.506 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.640 2.094 9.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.499 4.191 9.934 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.554 3.979 11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.846 3.323 11.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.826 1.975 11.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.743 2.179 10.481 1.00 0.00 H new ATOM 281 N THR A 21 -1.891 5.024 6.212 1.00 0.00 N ATOM 282 CA THR A 21 -1.032 5.655 5.218 1.00 0.00 C ATOM 283 C THR A 21 0.434 5.581 5.630 1.00 0.00 C ATOM 284 O THR A 21 0.751 5.272 6.779 1.00 0.00 O ATOM 285 CB THR A 21 -1.418 7.130 4.998 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.382 7.837 6.244 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.806 7.241 4.386 1.00 0.00 C ATOM 0 H THR A 21 -2.503 5.669 6.711 1.00 0.00 H new ATOM 0 HA THR A 21 -1.172 5.107 4.286 1.00 0.00 H new ATOM 0 HB THR A 21 -0.698 7.572 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.627 8.774 6.096 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.056 8.292 4.240 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.822 6.727 3.425 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.536 6.784 5.054 1.00 0.00 H new ATOM 295 N PHE A 22 1.324 5.867 4.687 1.00 0.00 N ATOM 296 CA PHE A 22 2.758 5.832 4.952 1.00 0.00 C ATOM 297 C PHE A 22 3.472 6.971 4.231 1.00 0.00 C ATOM 298 O PHE A 22 3.304 7.159 3.026 1.00 0.00 O ATOM 299 CB PHE A 22 3.346 4.488 4.517 1.00 0.00 C ATOM 300 CG PHE A 22 2.678 3.305 5.157 1.00 0.00 C ATOM 301 CD1 PHE A 22 3.075 2.862 6.409 1.00 0.00 C ATOM 302 CD2 PHE A 22 1.653 2.637 4.508 1.00 0.00 C ATOM 303 CE1 PHE A 22 2.462 1.773 6.999 1.00 0.00 C ATOM 304 CE2 PHE A 22 1.036 1.548 5.094 1.00 0.00 C ATOM 305 CZ PHE A 22 1.441 1.116 6.342 1.00 0.00 C ATOM 0 H PHE A 22 1.078 6.126 3.732 1.00 0.00 H new ATOM 0 HA PHE A 22 2.907 5.955 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.265 4.399 3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.409 4.470 4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.872 3.373 6.929 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.332 2.971 3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.782 1.436 7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.238 1.035 4.577 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.960 0.266 6.803 1.00 0.00 H new ATOM 315 N ILE A 23 4.270 7.727 4.977 1.00 0.00 N ATOM 316 CA ILE A 23 5.011 8.847 4.410 1.00 0.00 C ATOM 317 C ILE A 23 5.890 8.393 3.250 1.00 0.00 C ATOM 318 O ILE A 23 5.927 9.033 2.199 1.00 0.00 O ATOM 319 CB ILE A 23 5.893 9.534 5.469 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.033 10.041 6.629 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.677 10.678 4.845 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.838 10.463 7.838 1.00 0.00 C ATOM 0 H ILE A 23 4.420 7.584 5.976 1.00 0.00 H new ATOM 0 HA ILE A 23 4.272 9.561 4.046 1.00 0.00 H new ATOM 0 HB ILE A 23 6.602 8.804 5.859 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.437 10.887 6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.335 9.257 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.295 11.153 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.314 10.291 4.050 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.984 11.411 4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.164 10.811 8.621 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.414 9.614 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.517 11.269 7.560 1.00 0.00 H new ATOM 334 N GLN A 24 6.595 7.284 3.448 1.00 0.00 N ATOM 335 CA GLN A 24 7.474 6.744 2.417 1.00 0.00 C ATOM 336 C GLN A 24 6.917 5.439 1.856 1.00 0.00 C ATOM 337 O GLN A 24 6.084 4.787 2.487 1.00 0.00 O ATOM 338 CB GLN A 24 8.876 6.513 2.982 1.00 0.00 C ATOM 339 CG GLN A 24 9.523 7.771 3.537 1.00 0.00 C ATOM 340 CD GLN A 24 10.557 7.473 4.605 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.869 6.313 4.877 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.096 8.521 5.217 1.00 0.00 N ATOM 0 H GLN A 24 6.575 6.742 4.312 1.00 0.00 H new ATOM 0 HA GLN A 24 7.532 7.471 1.607 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.821 5.764 3.772 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.512 6.103 2.197 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.995 8.322 2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.751 8.418 3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.808 9.465 4.960 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.798 8.382 5.944 1.00 0.00 H new ATOM 351 N ILE A 25 7.382 5.065 0.669 1.00 0.00 N ATOM 352 CA ILE A 25 6.931 3.838 0.025 1.00 0.00 C ATOM 353 C ILE A 25 7.503 2.608 0.722 1.00 0.00 C ATOM 354 O ILE A 25 6.791 1.638 0.977 1.00 0.00 O ATOM 355 CB ILE A 25 7.330 3.803 -1.462 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.832 2.513 -2.117 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.839 3.930 -1.609 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.352 2.526 -2.431 1.00 0.00 C ATOM 0 H ILE A 25 8.071 5.594 0.134 1.00 0.00 H new ATOM 0 HA ILE A 25 5.844 3.823 0.102 1.00 0.00 H new ATOM 0 HB ILE A 25 6.863 4.648 -1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.389 2.345 -3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.048 1.673 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.105 3.904 -2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.169 4.874 -1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.326 3.103 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.070 1.580 -2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.786 2.663 -1.510 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.133 3.345 -3.116 1.00 0.00 H new ATOM 370 N GLY A 26 8.796 2.657 1.029 1.00 0.00 N ATOM 371 CA GLY A 26 9.443 1.542 1.696 1.00 0.00 C ATOM 372 C GLY A 26 8.661 1.053 2.899 1.00 0.00 C ATOM 373 O GLY A 26 8.365 -0.137 3.015 1.00 0.00 O ATOM 0 H GLY A 26 9.407 3.449 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.566 0.722 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.442 1.842 2.013 1.00 0.00 H new ATOM 377 N HIS A 27 8.325 1.973 3.798 1.00 0.00 N ATOM 378 CA HIS A 27 7.573 1.628 5.000 1.00 0.00 C ATOM 379 C HIS A 27 6.336 0.807 4.650 1.00 0.00 C ATOM 380 O HIS A 27 6.039 -0.196 5.302 1.00 0.00 O ATOM 381 CB HIS A 27 7.163 2.895 5.751 1.00 0.00 C ATOM 382 CG HIS A 27 7.050 2.704 7.232 1.00 0.00 C ATOM 383 ND1 HIS A 27 5.842 2.593 7.887 1.00 0.00 N ATOM 384 CD2 HIS A 27 8.004 2.603 8.187 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.057 2.433 9.180 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.362 2.435 9.388 1.00 0.00 N ATOM 0 H HIS A 27 8.561 2.962 3.717 1.00 0.00 H new ATOM 0 HA HIS A 27 8.217 1.026 5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.893 3.679 5.549 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.205 3.243 5.364 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.925 2.629 7.442 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.072 2.647 8.032 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.296 2.320 9.938 1.00 0.00 H new ATOM 394 N LEU A 28 5.619 1.237 3.619 1.00 0.00 N ATOM 395 CA LEU A 28 4.413 0.542 3.182 1.00 0.00 C ATOM 396 C LEU A 28 4.746 -0.854 2.664 1.00 0.00 C ATOM 397 O LEU A 28 3.999 -1.805 2.889 1.00 0.00 O ATOM 398 CB LEU A 28 3.703 1.346 2.092 1.00 0.00 C ATOM 399 CG LEU A 28 2.554 0.636 1.374 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.437 0.305 2.352 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.028 1.493 0.232 1.00 0.00 C ATOM 0 H LEU A 28 5.851 2.064 3.069 1.00 0.00 H new ATOM 0 HA LEU A 28 3.750 0.442 4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.315 2.262 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.442 1.642 1.348 1.00 0.00 H new ATOM 0 HG LEU A 28 2.933 -0.297 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.628 -0.200 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.821 -0.348 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.060 1.225 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.211 0.972 -0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.666 2.442 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.830 1.679 -0.482 1.00 0.00 H new ATOM 413 N ASN A 29 5.875 -0.968 1.972 1.00 0.00 N ATOM 414 CA ASN A 29 6.309 -2.248 1.424 1.00 0.00 C ATOM 415 C ASN A 29 6.605 -3.246 2.540 1.00 0.00 C ATOM 416 O ASN A 29 6.160 -4.392 2.494 1.00 0.00 O ATOM 417 CB ASN A 29 7.551 -2.058 0.551 1.00 0.00 C ATOM 418 CG ASN A 29 7.203 -1.783 -0.899 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.669 -0.652 -1.415 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.523 -2.579 -1.547 1.00 0.00 N flip ATOM 0 H ASN A 29 6.505 -0.190 1.778 1.00 0.00 H new ATOM 0 HA ASN A 29 5.500 -2.645 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.144 -1.231 0.942 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.173 -2.951 0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.186 -3.436 -1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.297 -2.381 -2.522 1.00 0.00 H new ATOM 427 N GLN A 30 7.358 -2.800 3.540 1.00 0.00 N ATOM 428 CA GLN A 30 7.714 -3.654 4.667 1.00 0.00 C ATOM 429 C GLN A 30 6.510 -3.886 5.575 1.00 0.00 C ATOM 430 O GLN A 30 6.538 -4.750 6.452 1.00 0.00 O ATOM 431 CB GLN A 30 8.858 -3.029 5.467 1.00 0.00 C ATOM 432 CG GLN A 30 9.634 -4.032 6.305 1.00 0.00 C ATOM 433 CD GLN A 30 10.914 -3.451 6.873 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.673 -2.785 6.170 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.159 -3.701 8.154 1.00 0.00 N ATOM 0 H GLN A 30 7.733 -1.853 3.593 1.00 0.00 H new ATOM 0 HA GLN A 30 8.040 -4.616 4.272 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.544 -2.535 4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.453 -2.257 6.122 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.004 -4.381 7.123 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.874 -4.902 5.694 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.502 -4.258 8.700 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.004 -3.336 8.592 1.00 0.00 H new ATOM 444 N HIS A 31 5.454 -3.108 5.360 1.00 0.00 N ATOM 445 CA HIS A 31 4.240 -3.229 6.159 1.00 0.00 C ATOM 446 C HIS A 31 3.255 -4.196 5.508 1.00 0.00 C ATOM 447 O HIS A 31 2.612 -4.995 6.189 1.00 0.00 O ATOM 448 CB HIS A 31 3.584 -1.859 6.339 1.00 0.00 C ATOM 449 CG HIS A 31 2.152 -1.933 6.772 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.769 -1.984 8.096 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.009 -1.963 6.049 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.451 -2.044 8.168 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.034 -2.032 6.940 1.00 0.00 N ATOM 0 H HIS A 31 5.415 -2.387 4.639 1.00 0.00 H new ATOM 0 HA HIS A 31 4.516 -3.623 7.137 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.149 -1.289 7.076 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.643 -1.311 5.399 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.404 -1.977 8.894 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.931 -1.937 4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.131 -2.094 9.077 1.00 0.00 H new ATOM 461 N LYS A 32 3.142 -4.118 4.187 1.00 0.00 N ATOM 462 CA LYS A 32 2.237 -4.986 3.443 1.00 0.00 C ATOM 463 C LYS A 32 2.570 -6.454 3.686 1.00 0.00 C ATOM 464 O LYS A 32 1.746 -7.336 3.439 1.00 0.00 O ATOM 465 CB LYS A 32 2.314 -4.675 1.947 1.00 0.00 C ATOM 466 CG LYS A 32 1.543 -3.430 1.543 1.00 0.00 C ATOM 467 CD LYS A 32 1.809 -3.054 0.095 1.00 0.00 C ATOM 468 CE LYS A 32 0.973 -3.891 -0.861 1.00 0.00 C ATOM 469 NZ LYS A 32 1.046 -3.378 -2.257 1.00 0.00 N ATOM 0 H LYS A 32 3.667 -3.462 3.609 1.00 0.00 H new ATOM 0 HA LYS A 32 1.222 -4.799 3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.359 -4.553 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.930 -5.528 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.476 -3.600 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.823 -2.601 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.586 -1.998 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.867 -3.191 -0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.318 -4.925 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.065 -3.893 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.463 -3.975 -2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.693 -2.400 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.033 -3.400 -2.584 1.00 0.00 H new ATOM 483 N ARG A 33 3.780 -6.710 4.172 1.00 0.00 N ATOM 484 CA ARG A 33 4.220 -8.072 4.448 1.00 0.00 C ATOM 485 C ARG A 33 3.560 -8.611 5.714 1.00 0.00 C ATOM 486 O ARG A 33 2.985 -9.699 5.712 1.00 0.00 O ATOM 487 CB ARG A 33 5.742 -8.119 4.595 1.00 0.00 C ATOM 488 CG ARG A 33 6.476 -8.296 3.276 1.00 0.00 C ATOM 489 CD ARG A 33 7.790 -9.038 3.465 1.00 0.00 C ATOM 490 NE ARG A 33 8.484 -9.254 2.198 1.00 0.00 N ATOM 491 CZ ARG A 33 9.265 -8.346 1.623 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.452 -7.167 2.200 1.00 0.00 N ATOM 493 NH2 ARG A 33 9.862 -8.618 0.470 1.00 0.00 N ATOM 0 H ARG A 33 4.473 -5.992 4.383 1.00 0.00 H new ATOM 0 HA ARG A 33 3.923 -8.700 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.081 -7.198 5.069 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.009 -8.938 5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.844 -8.845 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.669 -7.320 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.433 -8.471 4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.598 -9.999 3.942 1.00 0.00 H new ATOM 0 HE ARG A 33 8.362 -10.151 1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.996 -6.955 3.087 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.052 -6.472 1.756 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.722 -9.525 0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.461 -7.920 0.029 1.00 0.00 H new ATOM 507 N VAL A 34 3.647 -7.841 6.794 1.00 0.00 N ATOM 508 CA VAL A 34 3.058 -8.240 8.067 1.00 0.00 C ATOM 509 C VAL A 34 1.595 -8.633 7.896 1.00 0.00 C ATOM 510 O VAL A 34 1.055 -9.416 8.678 1.00 0.00 O ATOM 511 CB VAL A 34 3.156 -7.111 9.109 1.00 0.00 C ATOM 512 CG1 VAL A 34 4.608 -6.717 9.335 1.00 0.00 C ATOM 513 CG2 VAL A 34 2.331 -5.910 8.673 1.00 0.00 C ATOM 0 H VAL A 34 4.120 -6.937 6.813 1.00 0.00 H new ATOM 0 HA VAL A 34 3.624 -9.102 8.421 1.00 0.00 H new ATOM 0 HB VAL A 34 2.752 -7.476 10.053 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.657 -5.918 10.075 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.167 -7.580 9.696 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.041 -6.370 8.397 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.412 -5.122 9.422 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.702 -5.542 7.717 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.287 -6.205 8.568 1.00 0.00 H new ATOM 523 N HIS A 35 0.957 -8.085 6.866 1.00 0.00 N ATOM 524 CA HIS A 35 -0.445 -8.379 6.591 1.00 0.00 C ATOM 525 C HIS A 35 -0.602 -9.780 6.008 1.00 0.00 C ATOM 526 O HIS A 35 -1.296 -10.626 6.573 1.00 0.00 O ATOM 527 CB HIS A 35 -1.025 -7.345 5.626 1.00 0.00 C ATOM 528 CG HIS A 35 -1.593 -6.140 6.311 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.417 -6.219 7.413 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.450 -4.820 6.044 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.758 -5.001 7.794 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.184 -4.134 6.980 1.00 0.00 N ATOM 0 H HIS A 35 1.389 -7.435 6.209 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.992 -8.333 7.533 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.244 -7.026 4.936 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.806 -7.815 5.029 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.717 -7.083 7.864 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.867 -4.388 5.244 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.397 -4.756 8.629 1.00 0.00 H new ATOM 540 N THR A 36 0.047 -10.019 4.872 1.00 0.00 N ATOM 541 CA THR A 36 -0.022 -11.317 4.211 1.00 0.00 C ATOM 542 C THR A 36 1.018 -12.277 4.776 1.00 0.00 C ATOM 543 O THR A 36 2.215 -11.996 4.751 1.00 0.00 O ATOM 544 CB THR A 36 0.190 -11.185 2.691 1.00 0.00 C ATOM 545 OG1 THR A 36 1.373 -10.423 2.426 1.00 0.00 O ATOM 546 CG2 THR A 36 -1.008 -10.516 2.034 1.00 0.00 C ATOM 0 H THR A 36 0.626 -9.331 4.391 1.00 0.00 H new ATOM 0 HA THR A 36 -1.019 -11.715 4.398 1.00 0.00 H new ATOM 0 HB THR A 36 0.302 -12.186 2.273 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.043 -10.608 3.117 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.836 -10.434 0.961 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.902 -11.114 2.213 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.146 -9.521 2.457 1.00 0.00 H new ATOM 554 N GLY A 37 0.552 -13.414 5.285 1.00 0.00 N ATOM 555 CA GLY A 37 1.456 -14.400 5.849 1.00 0.00 C ATOM 556 C GLY A 37 1.031 -14.853 7.232 1.00 0.00 C ATOM 557 O GLY A 37 0.400 -15.899 7.382 1.00 0.00 O ATOM 0 H GLY A 37 -0.435 -13.670 5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.505 -15.264 5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.460 -13.980 5.900 1.00 0.00 H new ATOM 561 N GLU A 38 1.377 -14.064 8.244 1.00 0.00 N ATOM 562 CA GLU A 38 1.029 -14.392 9.621 1.00 0.00 C ATOM 563 C GLU A 38 -0.474 -14.619 9.763 1.00 0.00 C ATOM 564 O GLU A 38 -1.279 -13.790 9.339 1.00 0.00 O ATOM 565 CB GLU A 38 1.479 -13.275 10.565 1.00 0.00 C ATOM 566 CG GLU A 38 1.267 -13.597 12.035 1.00 0.00 C ATOM 567 CD GLU A 38 2.377 -14.455 12.610 1.00 0.00 C ATOM 568 OE1 GLU A 38 2.564 -15.589 12.120 1.00 0.00 O ATOM 569 OE2 GLU A 38 3.058 -13.994 13.549 1.00 0.00 O ATOM 0 H GLU A 38 1.898 -13.194 8.136 1.00 0.00 H new ATOM 0 HA GLU A 38 1.545 -15.314 9.889 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.536 -13.072 10.395 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.935 -12.363 10.320 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.201 -12.668 12.601 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.314 -14.113 12.156 1.00 0.00 H new ATOM 576 N ARG A 39 -0.842 -15.746 10.363 1.00 0.00 N ATOM 577 CA ARG A 39 -2.247 -16.083 10.559 1.00 0.00 C ATOM 578 C ARG A 39 -2.742 -15.582 11.913 1.00 0.00 C ATOM 579 O ARG A 39 -2.515 -16.217 12.942 1.00 0.00 O ATOM 580 CB ARG A 39 -2.449 -17.596 10.459 1.00 0.00 C ATOM 581 CG ARG A 39 -2.165 -18.158 9.075 1.00 0.00 C ATOM 582 CD ARG A 39 -1.696 -19.603 9.147 1.00 0.00 C ATOM 583 NE ARG A 39 -1.594 -20.211 7.823 1.00 0.00 N ATOM 584 CZ ARG A 39 -2.639 -20.664 7.140 1.00 0.00 C ATOM 585 NH1 ARG A 39 -3.858 -20.578 7.653 1.00 0.00 N ATOM 586 NH2 ARG A 39 -2.465 -21.205 5.941 1.00 0.00 N ATOM 0 H ARG A 39 -0.187 -16.441 10.722 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.825 -15.593 9.775 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.800 -18.089 11.182 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.476 -17.836 10.736 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.066 -18.096 8.464 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.404 -17.551 8.584 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.725 -19.645 9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.390 -20.180 9.758 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.670 -20.292 7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.995 -20.163 8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.659 -20.927 7.126 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.528 -21.273 5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.268 -21.553 5.417 1.00 0.00 H new ATOM 600 N SER A 40 -3.419 -14.438 11.903 1.00 0.00 N ATOM 601 CA SER A 40 -3.942 -13.848 13.130 1.00 0.00 C ATOM 602 C SER A 40 -5.462 -13.732 13.071 1.00 0.00 C ATOM 603 O SER A 40 -6.171 -14.291 13.908 1.00 0.00 O ATOM 604 CB SER A 40 -3.322 -12.469 13.363 1.00 0.00 C ATOM 605 OG SER A 40 -3.473 -12.064 14.713 1.00 0.00 O ATOM 0 H SER A 40 -3.618 -13.901 11.059 1.00 0.00 H new ATOM 0 HA SER A 40 -3.677 -14.502 13.961 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.264 -12.494 13.104 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.794 -11.739 12.706 1.00 0.00 H new ATOM 0 HG SER A 40 -3.067 -11.181 14.837 1.00 0.00 H new ATOM 611 N SER A 41 -5.955 -13.001 12.077 1.00 0.00 N ATOM 612 CA SER A 41 -7.391 -12.807 11.910 1.00 0.00 C ATOM 613 C SER A 41 -7.692 -12.075 10.605 1.00 0.00 C ATOM 614 O SER A 41 -6.883 -11.285 10.123 1.00 0.00 O ATOM 615 CB SER A 41 -7.962 -12.022 13.092 1.00 0.00 C ATOM 616 OG SER A 41 -7.662 -10.642 12.980 1.00 0.00 O ATOM 0 H SER A 41 -5.382 -12.533 11.375 1.00 0.00 H new ATOM 0 HA SER A 41 -7.864 -13.789 11.873 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.042 -12.160 13.136 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.552 -12.412 14.024 1.00 0.00 H new ATOM 0 HG SER A 41 -8.039 -10.162 13.747 1.00 0.00 H new ATOM 622 N GLY A 42 -8.865 -12.346 10.039 1.00 0.00 N ATOM 623 CA GLY A 42 -9.253 -11.706 8.796 1.00 0.00 C ATOM 624 C GLY A 42 -9.591 -10.240 8.980 1.00 0.00 C ATOM 625 O GLY A 42 -9.990 -9.803 10.060 1.00 0.00 O ATOM 0 H GLY A 42 -9.552 -12.997 10.419 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.442 -11.801 8.074 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.115 -12.225 8.377 1.00 0.00 H new ATOM 629 N PRO A 43 -9.431 -9.452 7.906 1.00 0.00 N ATOM 630 CA PRO A 43 -9.715 -8.014 7.929 1.00 0.00 C ATOM 631 C PRO A 43 -11.207 -7.721 8.043 1.00 0.00 C ATOM 632 O PRO A 43 -12.039 -8.618 7.907 1.00 0.00 O ATOM 633 CB PRO A 43 -9.175 -7.524 6.583 1.00 0.00 C ATOM 634 CG PRO A 43 -9.223 -8.721 5.697 1.00 0.00 C ATOM 635 CD PRO A 43 -8.960 -9.905 6.586 1.00 0.00 C ATOM 0 HA PRO A 43 -9.262 -7.522 8.790 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.783 -6.712 6.184 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.158 -7.143 6.679 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.194 -8.807 5.210 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.475 -8.652 4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.501 -10.789 6.248 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.902 -10.166 6.605 1.00 0.00 H new ATOM 643 N SER A 44 -11.539 -6.458 8.294 1.00 0.00 N ATOM 644 CA SER A 44 -12.932 -6.047 8.430 1.00 0.00 C ATOM 645 C SER A 44 -13.572 -5.837 7.061 1.00 0.00 C ATOM 646 O SER A 44 -12.899 -5.899 6.033 1.00 0.00 O ATOM 647 CB SER A 44 -13.028 -4.761 9.253 1.00 0.00 C ATOM 648 OG SER A 44 -12.867 -5.026 10.635 1.00 0.00 O ATOM 0 H SER A 44 -10.863 -5.703 8.407 1.00 0.00 H new ATOM 0 HA SER A 44 -13.471 -6.841 8.946 1.00 0.00 H new ATOM 0 HB2 SER A 44 -12.264 -4.057 8.923 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.994 -4.287 9.081 1.00 0.00 H new ATOM 0 HG SER A 44 -12.931 -4.188 11.138 1.00 0.00 H new ATOM 654 N SER A 45 -14.878 -5.589 7.058 1.00 0.00 N ATOM 655 CA SER A 45 -15.612 -5.374 5.816 1.00 0.00 C ATOM 656 C SER A 45 -14.868 -4.400 4.907 1.00 0.00 C ATOM 657 O SER A 45 -14.679 -3.234 5.250 1.00 0.00 O ATOM 658 CB SER A 45 -17.015 -4.840 6.114 1.00 0.00 C ATOM 659 OG SER A 45 -17.770 -5.780 6.859 1.00 0.00 O ATOM 0 H SER A 45 -15.449 -5.532 7.901 1.00 0.00 H new ATOM 0 HA SER A 45 -15.696 -6.332 5.302 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.941 -3.905 6.670 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.528 -4.615 5.179 1.00 0.00 H new ATOM 0 HG SER A 45 -18.662 -5.415 7.038 1.00 0.00 H new ATOM 665 N GLY A 46 -14.447 -4.890 3.745 1.00 0.00 N ATOM 666 CA GLY A 46 -13.728 -4.052 2.803 1.00 0.00 C ATOM 667 C GLY A 46 -12.615 -4.798 2.095 1.00 0.00 C ATOM 668 O GLY A 46 -12.030 -5.704 2.687 1.00 0.00 O ATOM 0 H GLY A 46 -14.591 -5.852 3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.426 -3.660 2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.309 -3.195 3.330 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -2.079 -2.071 6.605 1.00 0.00 ZN