USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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+ -102:sc= 0.0684 (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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -52:sc= 0.108 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.3!) USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.752) USER MOD Single : A 27 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.032) USER MOD Single : A 30 GLN : amide:sc= 0.206 X(o=0.21,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 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 -2.395 -19.768 2.435 1.00 0.00 N ATOM 2 CA GLY A 1 -2.966 -21.005 2.936 1.00 0.00 C ATOM 3 C GLY A 1 -3.829 -21.704 1.905 1.00 0.00 C ATOM 4 O GLY A 1 -4.161 -21.127 0.869 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.399 -19.924 2.179 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.924 -19.457 1.595 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.452 -19.036 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.163 -21.673 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.564 -20.793 3.822 1.00 0.00 H new ATOM 8 N SER A 2 -4.192 -22.951 2.187 1.00 0.00 N ATOM 9 CA SER A 2 -5.018 -23.732 1.273 1.00 0.00 C ATOM 10 C SER A 2 -6.456 -23.223 1.270 1.00 0.00 C ATOM 11 O SER A 2 -6.876 -22.510 2.182 1.00 0.00 O ATOM 12 CB SER A 2 -4.989 -25.211 1.664 1.00 0.00 C ATOM 13 OG SER A 2 -3.696 -25.761 1.483 1.00 0.00 O ATOM 0 H SER A 2 -3.927 -23.442 3.041 1.00 0.00 H new ATOM 0 HA SER A 2 -4.610 -23.621 0.268 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.292 -25.321 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.710 -25.764 1.062 1.00 0.00 H new ATOM 0 HG SER A 2 -3.703 -26.706 1.741 1.00 0.00 H new ATOM 19 N SER A 3 -7.206 -23.595 0.238 1.00 0.00 N ATOM 20 CA SER A 3 -8.597 -23.173 0.112 1.00 0.00 C ATOM 21 C SER A 3 -9.537 -24.224 0.695 1.00 0.00 C ATOM 22 O SER A 3 -9.210 -25.409 0.740 1.00 0.00 O ATOM 23 CB SER A 3 -8.944 -22.919 -1.356 1.00 0.00 C ATOM 24 OG SER A 3 -8.017 -22.029 -1.953 1.00 0.00 O ATOM 0 H SER A 3 -6.874 -24.188 -0.523 1.00 0.00 H new ATOM 0 HA SER A 3 -8.723 -22.247 0.672 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.948 -23.863 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.949 -22.504 -1.429 1.00 0.00 H new ATOM 0 HG SER A 3 -8.260 -21.885 -2.891 1.00 0.00 H new ATOM 30 N GLY A 4 -10.708 -23.779 1.141 1.00 0.00 N ATOM 31 CA GLY A 4 -11.679 -24.692 1.715 1.00 0.00 C ATOM 32 C GLY A 4 -12.268 -24.172 3.011 1.00 0.00 C ATOM 33 O GLY A 4 -13.474 -24.271 3.237 1.00 0.00 O ATOM 0 H GLY A 4 -11.001 -22.802 1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.482 -24.862 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.204 -25.656 1.896 1.00 0.00 H new ATOM 37 N SER A 5 -11.415 -23.617 3.867 1.00 0.00 N ATOM 38 CA SER A 5 -11.857 -23.084 5.150 1.00 0.00 C ATOM 39 C SER A 5 -13.246 -22.464 5.031 1.00 0.00 C ATOM 40 O SER A 5 -13.487 -21.613 4.175 1.00 0.00 O ATOM 41 CB SER A 5 -10.863 -22.041 5.663 1.00 0.00 C ATOM 42 OG SER A 5 -11.356 -21.393 6.823 1.00 0.00 O ATOM 0 H SER A 5 -10.414 -23.525 3.695 1.00 0.00 H new ATOM 0 HA SER A 5 -11.906 -23.909 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.911 -22.521 5.888 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.671 -21.303 4.884 1.00 0.00 H new ATOM 0 HG SER A 5 -10.701 -20.732 7.132 1.00 0.00 H new ATOM 48 N SER A 6 -14.157 -22.897 5.897 1.00 0.00 N ATOM 49 CA SER A 6 -15.523 -22.388 5.888 1.00 0.00 C ATOM 50 C SER A 6 -15.537 -20.867 6.003 1.00 0.00 C ATOM 51 O SER A 6 -15.195 -20.308 7.045 1.00 0.00 O ATOM 52 CB SER A 6 -16.327 -23.005 7.035 1.00 0.00 C ATOM 53 OG SER A 6 -17.632 -22.456 7.096 1.00 0.00 O ATOM 0 H SER A 6 -13.973 -23.599 6.614 1.00 0.00 H new ATOM 0 HA SER A 6 -15.982 -22.667 4.940 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.389 -24.085 6.900 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.811 -22.831 7.979 1.00 0.00 H new ATOM 0 HG SER A 6 -18.126 -22.868 7.836 1.00 0.00 H new ATOM 59 N GLY A 7 -15.936 -20.202 4.923 1.00 0.00 N ATOM 60 CA GLY A 7 -15.988 -18.751 4.922 1.00 0.00 C ATOM 61 C GLY A 7 -15.195 -18.144 3.781 1.00 0.00 C ATOM 62 O GLY A 7 -14.243 -18.747 3.285 1.00 0.00 O ATOM 0 H GLY A 7 -16.224 -20.642 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.027 -18.428 4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.601 -18.376 5.869 1.00 0.00 H new ATOM 66 N THR A 8 -15.589 -16.946 3.361 1.00 0.00 N ATOM 67 CA THR A 8 -14.912 -16.257 2.270 1.00 0.00 C ATOM 68 C THR A 8 -14.780 -14.766 2.558 1.00 0.00 C ATOM 69 O THR A 8 -15.682 -14.152 3.126 1.00 0.00 O ATOM 70 CB THR A 8 -15.658 -16.447 0.936 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.979 -15.743 -0.110 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.092 -15.949 1.043 1.00 0.00 C ATOM 0 H THR A 8 -16.374 -16.432 3.761 1.00 0.00 H new ATOM 0 HA THR A 8 -13.918 -16.697 2.188 1.00 0.00 H new ATOM 0 HB THR A 8 -15.676 -17.512 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.459 -15.870 -0.955 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.599 -16.093 0.089 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.614 -16.508 1.820 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.091 -14.889 1.297 1.00 0.00 H new ATOM 80 N GLY A 9 -13.650 -14.189 2.161 1.00 0.00 N ATOM 81 CA GLY A 9 -13.422 -12.773 2.385 1.00 0.00 C ATOM 82 C GLY A 9 -13.227 -12.006 1.093 1.00 0.00 C ATOM 83 O GLY A 9 -12.149 -12.040 0.501 1.00 0.00 O ATOM 0 H GLY A 9 -12.889 -14.676 1.689 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.268 -12.353 2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.543 -12.645 3.016 1.00 0.00 H new ATOM 87 N GLU A 10 -14.273 -11.313 0.654 1.00 0.00 N ATOM 88 CA GLU A 10 -14.211 -10.536 -0.578 1.00 0.00 C ATOM 89 C GLU A 10 -14.477 -9.058 -0.304 1.00 0.00 C ATOM 90 O GLU A 10 -15.365 -8.709 0.474 1.00 0.00 O ATOM 91 CB GLU A 10 -15.225 -11.068 -1.594 1.00 0.00 C ATOM 92 CG GLU A 10 -16.668 -10.755 -1.235 1.00 0.00 C ATOM 93 CD GLU A 10 -17.014 -9.292 -1.433 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.356 -8.633 -2.266 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.944 -8.806 -0.756 1.00 0.00 O ATOM 0 H GLU A 10 -15.173 -11.274 1.133 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.207 -10.636 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.003 -10.643 -2.573 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.107 -12.148 -1.681 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.331 -11.367 -1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.848 -11.030 -0.196 1.00 0.00 H new ATOM 102 N LYS A 11 -13.701 -8.194 -0.949 1.00 0.00 N ATOM 103 CA LYS A 11 -13.851 -6.754 -0.776 1.00 0.00 C ATOM 104 C LYS A 11 -13.540 -6.016 -2.074 1.00 0.00 C ATOM 105 O LYS A 11 -12.597 -6.346 -2.794 1.00 0.00 O ATOM 106 CB LYS A 11 -12.931 -6.254 0.340 1.00 0.00 C ATOM 107 CG LYS A 11 -13.405 -6.630 1.733 1.00 0.00 C ATOM 108 CD LYS A 11 -12.246 -6.721 2.711 1.00 0.00 C ATOM 109 CE LYS A 11 -12.692 -7.281 4.054 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.716 -6.973 5.135 1.00 0.00 N ATOM 0 H LYS A 11 -12.961 -8.466 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.886 -6.552 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.931 -6.659 0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.849 -5.169 0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.123 -5.890 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.926 -7.587 1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.464 -7.355 2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.811 -5.732 2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.666 -6.866 4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.816 -8.361 3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.056 -7.371 6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.793 -7.390 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.616 -5.942 5.229 1.00 0.00 H new ATOM 124 N PRO A 12 -14.349 -4.991 -2.381 1.00 0.00 N ATOM 125 CA PRO A 12 -14.178 -4.183 -3.593 1.00 0.00 C ATOM 126 C PRO A 12 -12.930 -3.308 -3.535 1.00 0.00 C ATOM 127 O PRO A 12 -12.390 -2.912 -4.569 1.00 0.00 O ATOM 128 CB PRO A 12 -15.438 -3.315 -3.621 1.00 0.00 C ATOM 129 CG PRO A 12 -15.871 -3.228 -2.198 1.00 0.00 C ATOM 130 CD PRO A 12 -15.492 -4.541 -1.570 1.00 0.00 C ATOM 0 HA PRO A 12 -14.050 -4.802 -4.481 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.229 -2.327 -4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.213 -3.762 -4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.381 -2.397 -1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.945 -3.057 -2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.218 -4.421 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.315 -5.255 -1.604 1.00 0.00 H new ATOM 138 N TYR A 13 -12.477 -3.011 -2.323 1.00 0.00 N ATOM 139 CA TYR A 13 -11.293 -2.182 -2.131 1.00 0.00 C ATOM 140 C TYR A 13 -10.111 -3.021 -1.655 1.00 0.00 C ATOM 141 O TYR A 13 -10.138 -3.587 -0.563 1.00 0.00 O ATOM 142 CB TYR A 13 -11.582 -1.069 -1.122 1.00 0.00 C ATOM 143 CG TYR A 13 -12.853 -0.303 -1.413 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.915 0.606 -2.461 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.992 -0.489 -0.638 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.073 1.309 -2.730 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.155 0.209 -0.901 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.191 1.106 -1.948 1.00 0.00 C ATOM 149 OH TYR A 13 -16.347 1.804 -2.212 1.00 0.00 O ATOM 0 H TYR A 13 -12.912 -3.332 -1.458 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.034 -1.735 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.650 -1.503 -0.124 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.743 -0.373 -1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.042 0.766 -3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.967 -1.190 0.183 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.103 2.014 -3.548 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.032 0.053 -0.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.040 1.544 -1.570 1.00 0.00 H new ATOM 159 N GLU A 14 -9.074 -3.095 -2.484 1.00 0.00 N ATOM 160 CA GLU A 14 -7.882 -3.864 -2.149 1.00 0.00 C ATOM 161 C GLU A 14 -6.616 -3.082 -2.486 1.00 0.00 C ATOM 162 O GLU A 14 -6.555 -2.386 -3.501 1.00 0.00 O ATOM 163 CB GLU A 14 -7.884 -5.200 -2.895 1.00 0.00 C ATOM 164 CG GLU A 14 -6.961 -6.240 -2.283 1.00 0.00 C ATOM 165 CD GLU A 14 -7.027 -7.574 -3.002 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.083 -7.572 -4.250 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.022 -8.618 -2.318 1.00 0.00 O ATOM 0 H GLU A 14 -9.036 -2.632 -3.392 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.894 -4.055 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.900 -5.594 -2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.589 -5.029 -3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.936 -5.869 -2.306 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.225 -6.383 -1.235 1.00 0.00 H new ATOM 174 N CYS A 15 -5.609 -3.200 -1.629 1.00 0.00 N ATOM 175 CA CYS A 15 -4.344 -2.504 -1.833 1.00 0.00 C ATOM 176 C CYS A 15 -3.424 -3.305 -2.750 1.00 0.00 C ATOM 177 O CYS A 15 -3.651 -4.491 -2.993 1.00 0.00 O ATOM 178 CB CYS A 15 -3.653 -2.253 -0.492 1.00 0.00 C ATOM 179 SG CYS A 15 -2.457 -0.878 -0.517 1.00 0.00 S ATOM 0 H CYS A 15 -5.644 -3.772 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.558 -1.547 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.412 -2.046 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.138 -3.163 -0.185 1.00 0.00 H new ATOM 184 N LYS A 16 -2.385 -2.650 -3.256 1.00 0.00 N ATOM 185 CA LYS A 16 -1.429 -3.300 -4.144 1.00 0.00 C ATOM 186 C LYS A 16 -0.082 -3.484 -3.452 1.00 0.00 C ATOM 187 O LYS A 16 0.628 -4.459 -3.702 1.00 0.00 O ATOM 188 CB LYS A 16 -1.249 -2.478 -5.422 1.00 0.00 C ATOM 189 CG LYS A 16 -2.215 -2.859 -6.531 1.00 0.00 C ATOM 190 CD LYS A 16 -3.578 -2.221 -6.326 1.00 0.00 C ATOM 191 CE LYS A 16 -3.536 -0.722 -6.582 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.884 -0.101 -6.463 1.00 0.00 N ATOM 0 H LYS A 16 -2.183 -1.668 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.822 -4.283 -4.403 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.378 -1.422 -5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.228 -2.601 -5.783 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.807 -2.548 -7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.321 -3.943 -6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.303 -2.685 -6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.919 -2.408 -5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.855 -0.251 -5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.137 -0.535 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.813 0.921 -6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.527 -0.532 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.255 -0.257 -5.504 1.00 0.00 H new ATOM 206 N VAL A 17 0.264 -2.543 -2.580 1.00 0.00 N ATOM 207 CA VAL A 17 1.525 -2.603 -1.850 1.00 0.00 C ATOM 208 C VAL A 17 1.497 -3.703 -0.795 1.00 0.00 C ATOM 209 O VAL A 17 2.308 -4.630 -0.826 1.00 0.00 O ATOM 210 CB VAL A 17 1.843 -1.260 -1.167 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.197 -1.319 -0.476 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.800 -0.125 -2.178 1.00 0.00 C ATOM 0 H VAL A 17 -0.311 -1.730 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 17 2.303 -2.824 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 17 1.084 -1.069 -0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.404 -0.361 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.186 -2.105 0.279 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.972 -1.533 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.027 0.817 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.536 -0.307 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.806 -0.070 -2.621 1.00 0.00 H new ATOM 222 N CYS A 18 0.558 -3.596 0.139 1.00 0.00 N ATOM 223 CA CYS A 18 0.423 -4.582 1.205 1.00 0.00 C ATOM 224 C CYS A 18 -0.749 -5.520 0.933 1.00 0.00 C ATOM 225 O CYS A 18 -1.219 -6.220 1.830 1.00 0.00 O ATOM 226 CB CYS A 18 0.229 -3.883 2.552 1.00 0.00 C ATOM 227 SG CYS A 18 -1.265 -2.845 2.643 1.00 0.00 S ATOM 0 H CYS A 18 -0.121 -2.836 0.179 1.00 0.00 H new ATOM 0 HA CYS A 18 1.338 -5.173 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.183 -4.637 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.102 -3.263 2.757 1.00 0.00 H new ATOM 232 N SER A 19 -1.215 -5.530 -0.312 1.00 0.00 N ATOM 233 CA SER A 19 -2.334 -6.380 -0.702 1.00 0.00 C ATOM 234 C SER A 19 -3.365 -6.469 0.418 1.00 0.00 C ATOM 235 O SER A 19 -4.032 -7.491 0.585 1.00 0.00 O ATOM 236 CB SER A 19 -1.836 -7.780 -1.066 1.00 0.00 C ATOM 237 OG SER A 19 -2.797 -8.478 -1.838 1.00 0.00 O ATOM 0 H SER A 19 -0.835 -4.959 -1.067 1.00 0.00 H new ATOM 0 HA SER A 19 -2.810 -5.934 -1.575 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.903 -7.704 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.619 -8.340 -0.156 1.00 0.00 H new ATOM 0 HG SER A 19 -3.664 -8.454 -1.381 1.00 0.00 H new ATOM 243 N LYS A 20 -3.491 -5.391 1.185 1.00 0.00 N ATOM 244 CA LYS A 20 -4.441 -5.345 2.290 1.00 0.00 C ATOM 245 C LYS A 20 -5.813 -4.881 1.810 1.00 0.00 C ATOM 246 O LYS A 20 -5.946 -3.805 1.228 1.00 0.00 O ATOM 247 CB LYS A 20 -3.931 -4.409 3.389 1.00 0.00 C ATOM 248 CG LYS A 20 -4.705 -4.522 4.691 1.00 0.00 C ATOM 249 CD LYS A 20 -4.167 -3.567 5.744 1.00 0.00 C ATOM 250 CE LYS A 20 -4.896 -3.730 7.069 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.342 -4.854 7.872 1.00 0.00 N ATOM 0 H LYS A 20 -2.947 -4.537 1.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.538 -6.353 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.880 -4.626 3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.984 -3.380 3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.758 -4.309 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.647 -5.545 5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.102 -3.746 5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.272 -2.540 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.822 -2.805 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.955 -3.905 6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.866 -4.932 8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.435 -5.741 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.337 -4.675 8.073 1.00 0.00 H new ATOM 265 N ALA A 21 -6.830 -5.700 2.059 1.00 0.00 N ATOM 266 CA ALA A 21 -8.191 -5.372 1.654 1.00 0.00 C ATOM 267 C ALA A 21 -8.954 -4.699 2.790 1.00 0.00 C ATOM 268 O ALA A 21 -8.743 -5.009 3.962 1.00 0.00 O ATOM 269 CB ALA A 21 -8.922 -6.626 1.196 1.00 0.00 C ATOM 0 H ALA A 21 -6.737 -6.595 2.539 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.137 -4.671 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.937 -6.366 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.395 -7.066 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.958 -7.345 2.014 1.00 0.00 H new ATOM 275 N PHE A 22 -9.840 -3.774 2.434 1.00 0.00 N ATOM 276 CA PHE A 22 -10.633 -3.055 3.424 1.00 0.00 C ATOM 277 C PHE A 22 -12.125 -3.215 3.147 1.00 0.00 C ATOM 278 O PHE A 22 -12.522 -3.764 2.119 1.00 0.00 O ATOM 279 CB PHE A 22 -10.259 -1.571 3.428 1.00 0.00 C ATOM 280 CG PHE A 22 -8.801 -1.320 3.684 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.877 -1.414 2.656 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.354 -0.991 4.953 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.534 -1.184 2.888 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.012 -0.759 5.192 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.101 -0.857 4.158 1.00 0.00 C ATOM 0 H PHE A 22 -10.026 -3.505 1.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.416 -3.480 4.404 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.531 -1.134 2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.847 -1.059 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.210 -1.670 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.062 -0.915 5.765 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.824 -1.260 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.676 -0.502 6.186 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.052 -0.678 4.343 1.00 0.00 H new ATOM 295 N THR A 23 -12.948 -2.731 4.072 1.00 0.00 N ATOM 296 CA THR A 23 -14.395 -2.821 3.929 1.00 0.00 C ATOM 297 C THR A 23 -14.961 -1.572 3.265 1.00 0.00 C ATOM 298 O THR A 23 -15.839 -1.658 2.407 1.00 0.00 O ATOM 299 CB THR A 23 -15.083 -3.020 5.293 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.678 -1.990 6.201 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.740 -4.382 5.879 1.00 0.00 C ATOM 0 H THR A 23 -12.636 -2.273 4.928 1.00 0.00 H new ATOM 0 HA THR A 23 -14.597 -3.687 3.299 1.00 0.00 H new ATOM 0 HB THR A 23 -16.161 -2.968 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.121 -2.123 7.065 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.237 -4.499 6.842 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.075 -5.165 5.199 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.661 -4.458 6.016 1.00 0.00 H new ATOM 309 N GLN A 24 -14.453 -0.411 3.667 1.00 0.00 N ATOM 310 CA GLN A 24 -14.909 0.856 3.110 1.00 0.00 C ATOM 311 C GLN A 24 -13.739 1.653 2.542 1.00 0.00 C ATOM 312 O GLN A 24 -12.693 1.779 3.178 1.00 0.00 O ATOM 313 CB GLN A 24 -15.630 1.678 4.180 1.00 0.00 C ATOM 314 CG GLN A 24 -17.045 1.201 4.462 1.00 0.00 C ATOM 315 CD GLN A 24 -17.959 2.321 4.918 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.837 3.460 4.466 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.883 2.004 5.818 1.00 0.00 N ATOM 0 H GLN A 24 -13.725 -0.322 4.376 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.605 0.638 2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -15.053 1.643 5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.663 2.721 3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.457 0.745 3.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.017 0.426 5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.949 1.047 6.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.527 2.717 6.161 1.00 0.00 H new ATOM 326 N LYS A 25 -13.924 2.190 1.340 1.00 0.00 N ATOM 327 CA LYS A 25 -12.885 2.977 0.686 1.00 0.00 C ATOM 328 C LYS A 25 -12.238 3.949 1.667 1.00 0.00 C ATOM 329 O LYS A 25 -11.014 4.018 1.771 1.00 0.00 O ATOM 330 CB LYS A 25 -13.470 3.747 -0.500 1.00 0.00 C ATOM 331 CG LYS A 25 -12.426 4.477 -1.327 1.00 0.00 C ATOM 332 CD LYS A 25 -13.027 5.062 -2.594 1.00 0.00 C ATOM 333 CE LYS A 25 -13.671 6.415 -2.332 1.00 0.00 C ATOM 334 NZ LYS A 25 -15.106 6.282 -1.956 1.00 0.00 N ATOM 0 H LYS A 25 -14.784 2.094 0.799 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.119 2.291 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.009 3.052 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.198 4.469 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.982 5.275 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.622 3.789 -1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.250 5.168 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.772 4.375 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.132 6.925 -1.534 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.585 7.037 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.684 6.887 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.403 5.291 -2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.234 6.574 -0.966 1.00 0.00 H new ATOM 348 N ALA A 26 -13.069 4.696 2.387 1.00 0.00 N ATOM 349 CA ALA A 26 -12.578 5.661 3.362 1.00 0.00 C ATOM 350 C ALA A 26 -11.336 5.137 4.076 1.00 0.00 C ATOM 351 O ALA A 26 -10.376 5.877 4.296 1.00 0.00 O ATOM 352 CB ALA A 26 -13.667 5.993 4.371 1.00 0.00 C ATOM 0 H ALA A 26 -14.085 4.651 2.313 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.302 6.571 2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.286 6.715 5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.526 6.418 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.970 5.084 4.892 1.00 0.00 H new ATOM 358 N HIS A 27 -11.361 3.858 4.435 1.00 0.00 N ATOM 359 CA HIS A 27 -10.236 3.235 5.124 1.00 0.00 C ATOM 360 C HIS A 27 -9.027 3.123 4.199 1.00 0.00 C ATOM 361 O HIS A 27 -7.907 3.467 4.580 1.00 0.00 O ATOM 362 CB HIS A 27 -10.629 1.850 5.638 1.00 0.00 C ATOM 363 CG HIS A 27 -11.260 1.873 6.996 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.291 1.033 7.362 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.998 2.639 8.081 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.638 1.283 8.612 1.00 0.00 C ATOM 367 NE2 HIS A 27 -11.868 2.253 9.071 1.00 0.00 N ATOM 0 H HIS A 27 -12.148 3.232 4.261 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.966 3.866 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.322 1.392 4.932 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.742 1.218 5.669 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.245 3.410 8.154 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.418 0.780 9.164 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.912 2.651 10.009 1.00 0.00 H new ATOM 375 N LEU A 28 -9.261 2.639 2.984 1.00 0.00 N ATOM 376 CA LEU A 28 -8.191 2.481 2.005 1.00 0.00 C ATOM 377 C LEU A 28 -7.516 3.817 1.715 1.00 0.00 C ATOM 378 O LEU A 28 -6.299 3.950 1.843 1.00 0.00 O ATOM 379 CB LEU A 28 -8.743 1.884 0.709 1.00 0.00 C ATOM 380 CG LEU A 28 -7.762 1.793 -0.460 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.818 0.615 -0.274 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.512 1.676 -1.778 1.00 0.00 C ATOM 0 H LEU A 28 -10.181 2.349 2.653 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.447 1.803 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.115 0.882 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.599 2.481 0.393 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.169 2.707 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.127 0.566 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.255 0.742 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.394 -0.309 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.798 1.612 -2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.131 0.779 -1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.145 2.553 -1.915 1.00 0.00 H new ATOM 394 N ALA A 29 -8.314 4.806 1.326 1.00 0.00 N ATOM 395 CA ALA A 29 -7.794 6.133 1.023 1.00 0.00 C ATOM 396 C ALA A 29 -6.934 6.660 2.166 1.00 0.00 C ATOM 397 O ALA A 29 -5.846 7.191 1.942 1.00 0.00 O ATOM 398 CB ALA A 29 -8.938 7.094 0.734 1.00 0.00 C ATOM 0 H ALA A 29 -9.323 4.713 1.213 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.165 6.056 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.535 8.082 0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.510 6.732 -0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.589 7.157 1.606 1.00 0.00 H new ATOM 404 N GLN A 30 -7.428 6.511 3.391 1.00 0.00 N ATOM 405 CA GLN A 30 -6.704 6.974 4.568 1.00 0.00 C ATOM 406 C GLN A 30 -5.446 6.141 4.796 1.00 0.00 C ATOM 407 O GLN A 30 -4.518 6.573 5.480 1.00 0.00 O ATOM 408 CB GLN A 30 -7.603 6.910 5.804 1.00 0.00 C ATOM 409 CG GLN A 30 -8.569 8.078 5.914 1.00 0.00 C ATOM 410 CD GLN A 30 -9.428 8.010 7.162 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.120 8.637 8.176 1.00 0.00 O ATOM 412 NE2 GLN A 30 -10.512 7.246 7.093 1.00 0.00 N ATOM 0 H GLN A 30 -8.327 6.073 3.594 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.407 8.009 4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.171 5.980 5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.978 6.881 6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.006 9.011 5.916 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.213 8.096 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.728 6.744 6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -11.128 7.161 7.901 1.00 0.00 H new ATOM 421 N HIS A 31 -5.423 4.944 4.219 1.00 0.00 N ATOM 422 CA HIS A 31 -4.279 4.050 4.359 1.00 0.00 C ATOM 423 C HIS A 31 -3.212 4.364 3.314 1.00 0.00 C ATOM 424 O HIS A 31 -2.082 4.711 3.654 1.00 0.00 O ATOM 425 CB HIS A 31 -4.724 2.593 4.228 1.00 0.00 C ATOM 426 CG HIS A 31 -3.652 1.683 3.713 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.468 1.460 4.384 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.590 0.936 2.586 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.724 0.617 3.691 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.382 0.283 2.595 1.00 0.00 N ATOM 0 H HIS A 31 -6.183 4.571 3.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.849 4.203 5.349 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.056 2.234 5.202 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.584 2.543 3.560 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.208 1.880 5.276 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.350 0.866 1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.744 0.261 3.972 1.00 0.00 H new ATOM 438 N GLN A 32 -3.581 4.239 2.043 1.00 0.00 N ATOM 439 CA GLN A 32 -2.655 4.509 0.950 1.00 0.00 C ATOM 440 C GLN A 32 -1.744 5.685 1.285 1.00 0.00 C ATOM 441 O GLN A 32 -0.574 5.707 0.905 1.00 0.00 O ATOM 442 CB GLN A 32 -3.425 4.796 -0.340 1.00 0.00 C ATOM 443 CG GLN A 32 -4.141 3.580 -0.905 1.00 0.00 C ATOM 444 CD GLN A 32 -4.541 3.760 -2.356 1.00 0.00 C ATOM 445 OE1 GLN A 32 -5.423 4.559 -2.674 1.00 0.00 O ATOM 446 NE2 GLN A 32 -3.895 3.017 -3.246 1.00 0.00 N ATOM 0 H GLN A 32 -4.514 3.953 1.745 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.036 3.624 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.156 5.582 -0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.732 5.180 -1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.493 2.708 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.031 3.378 -0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.171 2.368 -2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.123 3.095 -4.237 1.00 0.00 H new ATOM 455 N LYS A 33 -2.290 6.664 1.999 1.00 0.00 N ATOM 456 CA LYS A 33 -1.527 7.845 2.387 1.00 0.00 C ATOM 457 C LYS A 33 -0.138 7.457 2.884 1.00 0.00 C ATOM 458 O LYS A 33 0.864 8.049 2.482 1.00 0.00 O ATOM 459 CB LYS A 33 -2.271 8.622 3.476 1.00 0.00 C ATOM 460 CG LYS A 33 -2.018 8.097 4.879 1.00 0.00 C ATOM 461 CD LYS A 33 -2.674 8.975 5.930 1.00 0.00 C ATOM 462 CE LYS A 33 -2.760 8.267 7.274 1.00 0.00 C ATOM 463 NZ LYS A 33 -3.165 9.196 8.365 1.00 0.00 N ATOM 0 H LYS A 33 -3.258 6.663 2.321 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.415 8.479 1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.974 9.670 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.341 8.585 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.401 7.080 4.962 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.945 8.049 5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.106 9.899 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.675 9.254 5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.477 7.449 7.208 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.793 7.824 7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.212 8.676 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.467 9.963 8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.099 9.599 8.149 1.00 0.00 H new ATOM 477 N THR A 34 -0.085 6.457 3.759 1.00 0.00 N ATOM 478 CA THR A 34 1.181 5.990 4.309 1.00 0.00 C ATOM 479 C THR A 34 2.114 5.504 3.206 1.00 0.00 C ATOM 480 O THR A 34 3.325 5.722 3.262 1.00 0.00 O ATOM 481 CB THR A 34 0.966 4.851 5.323 1.00 0.00 C ATOM 482 OG1 THR A 34 2.118 4.719 6.163 1.00 0.00 O ATOM 483 CG2 THR A 34 0.700 3.534 4.609 1.00 0.00 C ATOM 0 H THR A 34 -0.904 5.955 4.102 1.00 0.00 H new ATOM 0 HA THR A 34 1.637 6.839 4.818 1.00 0.00 H new ATOM 0 HB THR A 34 0.097 5.097 5.934 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.973 3.994 6.806 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.551 2.744 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.194 3.628 3.993 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.552 3.284 3.977 1.00 0.00 H new ATOM 491 N HIS A 35 1.544 4.845 2.202 1.00 0.00 N ATOM 492 CA HIS A 35 2.326 4.329 1.084 1.00 0.00 C ATOM 493 C HIS A 35 2.873 5.470 0.232 1.00 0.00 C ATOM 494 O HIS A 35 2.207 5.949 -0.686 1.00 0.00 O ATOM 495 CB HIS A 35 1.471 3.399 0.223 1.00 0.00 C ATOM 496 CG HIS A 35 1.230 2.058 0.846 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.200 1.366 1.540 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.121 1.283 0.879 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.699 0.223 1.971 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.438 0.148 1.583 1.00 0.00 N ATOM 0 H HIS A 35 0.544 4.656 2.140 1.00 0.00 H new ATOM 0 HA HIS A 35 3.167 3.766 1.489 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.511 3.878 0.029 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.959 3.260 -0.742 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.155 1.687 1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.836 1.514 0.434 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.230 -0.524 2.543 1.00 0.00 H new ATOM 508 N THR A 36 4.092 5.902 0.542 1.00 0.00 N ATOM 509 CA THR A 36 4.729 6.987 -0.193 1.00 0.00 C ATOM 510 C THR A 36 4.385 6.922 -1.677 1.00 0.00 C ATOM 511 O THR A 36 4.460 5.861 -2.296 1.00 0.00 O ATOM 512 CB THR A 36 6.260 6.953 -0.031 1.00 0.00 C ATOM 513 OG1 THR A 36 6.774 5.700 -0.496 1.00 0.00 O ATOM 514 CG2 THR A 36 6.655 7.161 1.423 1.00 0.00 C ATOM 0 H THR A 36 4.658 5.516 1.298 1.00 0.00 H new ATOM 0 HA THR A 36 4.348 7.918 0.226 1.00 0.00 H new ATOM 0 HB THR A 36 6.684 7.762 -0.625 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.748 5.687 -0.391 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.741 7.133 1.513 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.288 8.129 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.220 6.371 2.035 1.00 0.00 H new ATOM 522 N GLY A 37 4.007 8.064 -2.244 1.00 0.00 N ATOM 523 CA GLY A 37 3.658 8.114 -3.651 1.00 0.00 C ATOM 524 C GLY A 37 4.871 8.006 -4.554 1.00 0.00 C ATOM 525 O GLY A 37 5.472 9.015 -4.920 1.00 0.00 O ATOM 0 H GLY A 37 3.936 8.955 -1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.966 7.304 -3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.136 9.048 -3.860 1.00 0.00 H new ATOM 529 N GLU A 38 5.233 6.777 -4.911 1.00 0.00 N ATOM 530 CA GLU A 38 6.384 6.542 -5.775 1.00 0.00 C ATOM 531 C GLU A 38 6.403 7.529 -6.939 1.00 0.00 C ATOM 532 O GLU A 38 5.372 8.094 -7.305 1.00 0.00 O ATOM 533 CB GLU A 38 6.365 5.108 -6.308 1.00 0.00 C ATOM 534 CG GLU A 38 5.144 4.789 -7.154 1.00 0.00 C ATOM 535 CD GLU A 38 3.891 4.601 -6.321 1.00 0.00 C ATOM 536 OE1 GLU A 38 3.926 3.795 -5.368 1.00 0.00 O ATOM 537 OE2 GLU A 38 2.874 5.260 -6.624 1.00 0.00 O ATOM 0 H GLU A 38 4.747 5.930 -4.616 1.00 0.00 H new ATOM 0 HA GLU A 38 7.287 6.690 -5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.263 4.938 -6.902 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.404 4.416 -5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.982 5.594 -7.870 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.332 3.883 -7.730 1.00 0.00 H new ATOM 544 N LYS A 39 7.582 7.731 -7.517 1.00 0.00 N ATOM 545 CA LYS A 39 7.737 8.648 -8.640 1.00 0.00 C ATOM 546 C LYS A 39 6.903 9.908 -8.432 1.00 0.00 C ATOM 547 O LYS A 39 6.081 10.283 -9.269 1.00 0.00 O ATOM 548 CB LYS A 39 7.327 7.962 -9.945 1.00 0.00 C ATOM 549 CG LYS A 39 7.946 8.589 -11.182 1.00 0.00 C ATOM 550 CD LYS A 39 7.117 8.309 -12.424 1.00 0.00 C ATOM 551 CE LYS A 39 7.212 6.849 -12.840 1.00 0.00 C ATOM 552 NZ LYS A 39 6.477 6.584 -14.108 1.00 0.00 N ATOM 0 H LYS A 39 8.445 7.272 -7.226 1.00 0.00 H new ATOM 0 HA LYS A 39 8.787 8.934 -8.701 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.613 6.911 -9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.241 7.993 -10.037 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.036 9.666 -11.039 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.955 8.201 -11.322 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.075 8.567 -12.233 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.458 8.944 -13.241 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.260 6.574 -12.963 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.808 6.219 -12.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.566 5.578 -14.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.472 6.822 -13.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.879 7.166 -14.870 1.00 0.00 H new ATOM 566 N PRO A 40 7.119 10.580 -7.291 1.00 0.00 N ATOM 567 CA PRO A 40 6.398 11.810 -6.948 1.00 0.00 C ATOM 568 C PRO A 40 6.804 12.985 -7.831 1.00 0.00 C ATOM 569 O PRO A 40 7.927 13.039 -8.331 1.00 0.00 O ATOM 570 CB PRO A 40 6.806 12.067 -5.495 1.00 0.00 C ATOM 571 CG PRO A 40 8.128 11.395 -5.349 1.00 0.00 C ATOM 572 CD PRO A 40 8.083 10.191 -6.248 1.00 0.00 C ATOM 0 HA PRO A 40 5.322 11.705 -7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.879 13.134 -5.287 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.074 11.656 -4.800 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.939 12.065 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.305 11.103 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.063 9.968 -6.670 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.756 9.300 -5.711 1.00 0.00 H new ATOM 580 N SER A 41 5.882 13.924 -8.019 1.00 0.00 N ATOM 581 CA SER A 41 6.144 15.097 -8.844 1.00 0.00 C ATOM 582 C SER A 41 6.894 16.163 -8.052 1.00 0.00 C ATOM 583 O SER A 41 7.984 16.585 -8.435 1.00 0.00 O ATOM 584 CB SER A 41 4.831 15.672 -9.380 1.00 0.00 C ATOM 585 OG SER A 41 5.029 16.321 -10.624 1.00 0.00 O ATOM 0 H SER A 41 4.947 13.895 -7.611 1.00 0.00 H new ATOM 0 HA SER A 41 6.767 14.789 -9.683 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.100 14.872 -9.496 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.418 16.378 -8.659 1.00 0.00 H new ATOM 0 HG SER A 41 4.175 16.678 -10.946 1.00 0.00 H new ATOM 591 N GLY A 42 6.299 16.596 -6.944 1.00 0.00 N ATOM 592 CA GLY A 42 6.924 17.609 -6.114 1.00 0.00 C ATOM 593 C GLY A 42 6.086 18.867 -6.005 1.00 0.00 C ATOM 594 O GLY A 42 6.204 19.790 -6.811 1.00 0.00 O ATOM 0 H GLY A 42 5.396 16.263 -6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.095 17.203 -5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.901 17.861 -6.527 1.00 0.00 H new ATOM 598 N PRO A 43 5.213 18.915 -4.987 1.00 0.00 N ATOM 599 CA PRO A 43 4.333 20.064 -4.752 1.00 0.00 C ATOM 600 C PRO A 43 5.100 21.294 -4.281 1.00 0.00 C ATOM 601 O PRO A 43 5.803 21.251 -3.271 1.00 0.00 O ATOM 602 CB PRO A 43 3.389 19.569 -3.654 1.00 0.00 C ATOM 603 CG PRO A 43 4.158 18.508 -2.944 1.00 0.00 C ATOM 604 CD PRO A 43 5.018 17.851 -3.987 1.00 0.00 C ATOM 0 HA PRO A 43 3.822 20.379 -5.662 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.111 20.377 -2.977 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.465 19.174 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.768 18.935 -2.148 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.488 17.785 -2.479 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.967 17.512 -3.571 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.529 16.978 -4.419 1.00 0.00 H new ATOM 612 N SER A 44 4.960 22.392 -5.018 1.00 0.00 N ATOM 613 CA SER A 44 5.643 23.634 -4.677 1.00 0.00 C ATOM 614 C SER A 44 4.757 24.519 -3.806 1.00 0.00 C ATOM 615 O SER A 44 3.762 25.073 -4.274 1.00 0.00 O ATOM 616 CB SER A 44 6.043 24.386 -5.948 1.00 0.00 C ATOM 617 OG SER A 44 6.959 25.428 -5.657 1.00 0.00 O ATOM 0 H SER A 44 4.380 22.446 -5.855 1.00 0.00 H new ATOM 0 HA SER A 44 6.542 23.383 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.491 23.692 -6.659 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.154 24.801 -6.424 1.00 0.00 H new ATOM 0 HG SER A 44 7.200 25.892 -6.486 1.00 0.00 H new ATOM 623 N SER A 45 5.126 24.647 -2.535 1.00 0.00 N ATOM 624 CA SER A 45 4.364 25.462 -1.596 1.00 0.00 C ATOM 625 C SER A 45 5.268 26.015 -0.499 1.00 0.00 C ATOM 626 O SER A 45 5.914 25.261 0.227 1.00 0.00 O ATOM 627 CB SER A 45 3.234 24.638 -0.975 1.00 0.00 C ATOM 628 OG SER A 45 2.286 25.475 -0.334 1.00 0.00 O ATOM 0 H SER A 45 5.948 24.197 -2.132 1.00 0.00 H new ATOM 0 HA SER A 45 3.934 26.300 -2.145 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.740 24.050 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.648 23.933 -0.254 1.00 0.00 H new ATOM 0 HG SER A 45 1.573 24.925 0.053 1.00 0.00 H new ATOM 634 N GLY A 46 5.307 27.339 -0.385 1.00 0.00 N ATOM 635 CA GLY A 46 6.134 27.972 0.626 1.00 0.00 C ATOM 636 C GLY A 46 5.478 27.976 1.993 1.00 0.00 C ATOM 637 O GLY A 46 4.285 28.258 2.084 1.00 0.00 O ATOM 0 H GLY A 46 4.781 27.984 -0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.090 27.452 0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.348 28.998 0.326 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.286 -0.985 1.336 1.00 0.00 ZN