USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 296 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 36 THR OG1 : rot 36:sc= 1.01 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 39:sc= 0.435 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.576 K(o=-0.58,f=-3.7!) 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -1.81 (180deg=-2.22) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.188 K(o=-0.19,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot -46:sc= 0.764 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 -56:sc= 0.00482 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.066 -34.228 -6.110 1.00 0.00 N ATOM 2 CA GLY A 1 -1.625 -32.953 -6.521 1.00 0.00 C ATOM 3 C GLY A 1 -2.278 -32.209 -5.373 1.00 0.00 C ATOM 4 O GLY A 1 -3.301 -32.644 -4.844 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.632 -34.697 -6.930 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.344 -34.071 -5.378 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.822 -34.831 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.836 -32.335 -6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.361 -33.119 -7.308 1.00 0.00 H new ATOM 8 N SER A 2 -1.685 -31.085 -4.985 1.00 0.00 N ATOM 9 CA SER A 2 -2.212 -30.281 -3.888 1.00 0.00 C ATOM 10 C SER A 2 -3.418 -29.465 -4.344 1.00 0.00 C ATOM 11 O SER A 2 -3.674 -29.330 -5.540 1.00 0.00 O ATOM 12 CB SER A 2 -1.128 -29.349 -3.344 1.00 0.00 C ATOM 13 OG SER A 2 -0.358 -29.992 -2.343 1.00 0.00 O ATOM 0 H SER A 2 -0.839 -30.710 -5.414 1.00 0.00 H new ATOM 0 HA SER A 2 -2.531 -30.957 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.478 -29.029 -4.158 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.589 -28.451 -2.932 1.00 0.00 H new ATOM 0 HG SER A 2 0.329 -29.376 -2.013 1.00 0.00 H new ATOM 19 N SER A 3 -4.156 -28.924 -3.380 1.00 0.00 N ATOM 20 CA SER A 3 -5.339 -28.124 -3.680 1.00 0.00 C ATOM 21 C SER A 3 -5.872 -27.449 -2.420 1.00 0.00 C ATOM 22 O SER A 3 -5.844 -28.026 -1.334 1.00 0.00 O ATOM 23 CB SER A 3 -6.427 -29.000 -4.303 1.00 0.00 C ATOM 24 OG SER A 3 -7.624 -28.266 -4.496 1.00 0.00 O ATOM 0 H SER A 3 -3.956 -29.025 -2.385 1.00 0.00 H new ATOM 0 HA SER A 3 -5.054 -27.350 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.079 -29.393 -5.259 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.622 -29.857 -3.658 1.00 0.00 H new ATOM 0 HG SER A 3 -8.303 -28.848 -4.897 1.00 0.00 H new ATOM 30 N GLY A 4 -6.359 -26.222 -2.575 1.00 0.00 N ATOM 31 CA GLY A 4 -6.892 -25.487 -1.443 1.00 0.00 C ATOM 32 C GLY A 4 -8.122 -24.678 -1.804 1.00 0.00 C ATOM 33 O GLY A 4 -9.179 -25.239 -2.093 1.00 0.00 O ATOM 0 H GLY A 4 -6.394 -25.724 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.142 -26.186 -0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.124 -24.820 -1.053 1.00 0.00 H new ATOM 37 N SER A 5 -7.986 -23.356 -1.786 1.00 0.00 N ATOM 38 CA SER A 5 -9.097 -22.469 -2.109 1.00 0.00 C ATOM 39 C SER A 5 -8.706 -21.487 -3.210 1.00 0.00 C ATOM 40 O SER A 5 -7.551 -21.072 -3.305 1.00 0.00 O ATOM 41 CB SER A 5 -9.544 -21.703 -0.862 1.00 0.00 C ATOM 42 OG SER A 5 -10.859 -21.198 -1.019 1.00 0.00 O ATOM 0 H SER A 5 -7.117 -22.876 -1.551 1.00 0.00 H new ATOM 0 HA SER A 5 -9.925 -23.080 -2.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.505 -22.361 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.855 -20.880 -0.670 1.00 0.00 H new ATOM 0 HG SER A 5 -11.123 -20.714 -0.209 1.00 0.00 H new ATOM 48 N SER A 6 -9.678 -21.120 -4.039 1.00 0.00 N ATOM 49 CA SER A 6 -9.436 -20.190 -5.136 1.00 0.00 C ATOM 50 C SER A 6 -9.913 -18.787 -4.774 1.00 0.00 C ATOM 51 O SER A 6 -11.110 -18.541 -4.640 1.00 0.00 O ATOM 52 CB SER A 6 -10.144 -20.670 -6.405 1.00 0.00 C ATOM 53 OG SER A 6 -11.525 -20.882 -6.169 1.00 0.00 O ATOM 0 H SER A 6 -10.640 -21.452 -3.972 1.00 0.00 H new ATOM 0 HA SER A 6 -8.362 -20.154 -5.319 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.016 -19.933 -7.198 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.685 -21.595 -6.753 1.00 0.00 H new ATOM 0 HG SER A 6 -11.867 -20.179 -5.578 1.00 0.00 H new ATOM 59 N GLY A 7 -8.964 -17.869 -4.617 1.00 0.00 N ATOM 60 CA GLY A 7 -9.305 -16.501 -4.271 1.00 0.00 C ATOM 61 C GLY A 7 -9.108 -15.544 -5.430 1.00 0.00 C ATOM 62 O GLY A 7 -8.173 -14.743 -5.430 1.00 0.00 O ATOM 0 H GLY A 7 -7.965 -18.048 -4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.344 -16.461 -3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.692 -16.179 -3.429 1.00 0.00 H new ATOM 66 N SER A 8 -9.990 -15.627 -6.421 1.00 0.00 N ATOM 67 CA SER A 8 -9.906 -14.765 -7.594 1.00 0.00 C ATOM 68 C SER A 8 -10.831 -13.560 -7.451 1.00 0.00 C ATOM 69 O SER A 8 -11.953 -13.680 -6.960 1.00 0.00 O ATOM 70 CB SER A 8 -10.264 -15.550 -8.857 1.00 0.00 C ATOM 71 OG SER A 8 -11.588 -16.050 -8.789 1.00 0.00 O ATOM 0 H SER A 8 -10.771 -16.283 -6.435 1.00 0.00 H new ATOM 0 HA SER A 8 -8.880 -14.406 -7.677 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.159 -14.907 -9.731 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.566 -16.377 -8.985 1.00 0.00 H new ATOM 0 HG SER A 8 -11.793 -16.546 -9.609 1.00 0.00 H new ATOM 77 N GLY A 9 -10.351 -12.398 -7.883 1.00 0.00 N ATOM 78 CA GLY A 9 -11.147 -11.188 -7.795 1.00 0.00 C ATOM 79 C GLY A 9 -10.736 -10.308 -6.632 1.00 0.00 C ATOM 80 O GLY A 9 -10.752 -9.082 -6.738 1.00 0.00 O ATOM 0 H GLY A 9 -9.425 -12.273 -8.292 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.052 -10.626 -8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.199 -11.455 -7.691 1.00 0.00 H new ATOM 84 N GLU A 10 -10.368 -10.934 -5.518 1.00 0.00 N ATOM 85 CA GLU A 10 -9.953 -10.198 -4.330 1.00 0.00 C ATOM 86 C GLU A 10 -8.527 -9.678 -4.482 1.00 0.00 C ATOM 87 O GLU A 10 -7.654 -10.368 -5.009 1.00 0.00 O ATOM 88 CB GLU A 10 -10.054 -11.089 -3.090 1.00 0.00 C ATOM 89 CG GLU A 10 -9.774 -10.355 -1.789 1.00 0.00 C ATOM 90 CD GLU A 10 -10.971 -9.568 -1.294 1.00 0.00 C ATOM 91 OE1 GLU A 10 -11.859 -9.257 -2.115 1.00 0.00 O ATOM 92 OE2 GLU A 10 -11.021 -9.264 -0.083 1.00 0.00 O ATOM 0 H GLU A 10 -10.349 -11.948 -5.414 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.621 -9.345 -4.211 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.053 -11.523 -3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.351 -11.916 -3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.477 -11.075 -1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.932 -9.677 -1.932 1.00 0.00 H new ATOM 99 N LYS A 11 -8.297 -8.454 -4.017 1.00 0.00 N ATOM 100 CA LYS A 11 -6.977 -7.840 -4.100 1.00 0.00 C ATOM 101 C LYS A 11 -6.405 -7.966 -5.508 1.00 0.00 C ATOM 102 O LYS A 11 -5.302 -8.472 -5.713 1.00 0.00 O ATOM 103 CB LYS A 11 -6.026 -8.488 -3.091 1.00 0.00 C ATOM 104 CG LYS A 11 -6.396 -8.216 -1.644 1.00 0.00 C ATOM 105 CD LYS A 11 -5.169 -8.201 -0.748 1.00 0.00 C ATOM 106 CE LYS A 11 -5.545 -7.976 0.709 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.350 -7.701 1.554 1.00 0.00 N ATOM 0 H LYS A 11 -9.008 -7.868 -3.579 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.081 -6.781 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.013 -9.565 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.015 -8.125 -3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.911 -7.258 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.092 -8.979 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.635 -9.146 -0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.488 -7.415 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.240 -7.139 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.065 -8.855 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.648 -7.553 2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.698 -8.510 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.868 -6.847 1.207 1.00 0.00 H new ATOM 121 N PRO A 12 -7.171 -7.494 -6.503 1.00 0.00 N ATOM 122 CA PRO A 12 -6.759 -7.541 -7.909 1.00 0.00 C ATOM 123 C PRO A 12 -5.610 -6.586 -8.209 1.00 0.00 C ATOM 124 O PRO A 12 -5.167 -6.471 -9.352 1.00 0.00 O ATOM 125 CB PRO A 12 -8.021 -7.113 -8.663 1.00 0.00 C ATOM 126 CG PRO A 12 -8.784 -6.288 -7.685 1.00 0.00 C ATOM 127 CD PRO A 12 -8.497 -6.878 -6.332 1.00 0.00 C ATOM 0 HA PRO A 12 -6.390 -8.527 -8.192 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.773 -6.540 -9.556 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.600 -7.977 -8.989 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.474 -5.244 -7.729 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.852 -6.313 -7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.488 -6.114 -5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.248 -7.614 -6.047 1.00 0.00 H new ATOM 135 N TYR A 13 -5.131 -5.902 -7.176 1.00 0.00 N ATOM 136 CA TYR A 13 -4.033 -4.954 -7.330 1.00 0.00 C ATOM 137 C TYR A 13 -2.754 -5.494 -6.699 1.00 0.00 C ATOM 138 O TYR A 13 -2.798 -6.257 -5.734 1.00 0.00 O ATOM 139 CB TYR A 13 -4.399 -3.610 -6.697 1.00 0.00 C ATOM 140 CG TYR A 13 -5.775 -3.114 -7.082 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.906 -3.540 -6.398 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.943 -2.218 -8.131 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.164 -3.090 -6.747 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.197 -1.761 -8.487 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.305 -2.201 -7.792 1.00 0.00 C ATOM 146 OH TYR A 13 -9.556 -1.749 -8.142 1.00 0.00 O ATOM 0 H TYR A 13 -5.485 -5.986 -6.223 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.858 -4.811 -8.396 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.346 -3.702 -5.612 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.658 -2.866 -6.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.800 -4.236 -5.579 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.078 -1.873 -8.678 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.033 -3.432 -6.205 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.310 -1.064 -9.304 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.480 -1.128 -8.897 1.00 0.00 H new ATOM 156 N GLY A 14 -1.613 -5.092 -7.251 1.00 0.00 N ATOM 157 CA GLY A 14 -0.337 -5.545 -6.730 1.00 0.00 C ATOM 158 C GLY A 14 0.767 -4.526 -6.934 1.00 0.00 C ATOM 159 O GLY A 14 1.171 -4.255 -8.065 1.00 0.00 O ATOM 0 H GLY A 14 -1.550 -4.461 -8.050 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.438 -5.759 -5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.060 -6.479 -7.218 1.00 0.00 H new ATOM 163 N CYS A 15 1.256 -3.958 -5.837 1.00 0.00 N ATOM 164 CA CYS A 15 2.318 -2.961 -5.899 1.00 0.00 C ATOM 165 C CYS A 15 3.466 -3.444 -6.781 1.00 0.00 C ATOM 166 O CYS A 15 4.160 -4.402 -6.444 1.00 0.00 O ATOM 167 CB CYS A 15 2.836 -2.649 -4.494 1.00 0.00 C ATOM 168 SG CYS A 15 3.996 -1.246 -4.424 1.00 0.00 S ATOM 0 H CYS A 15 0.933 -4.171 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 15 1.904 -2.052 -6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.987 -2.437 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.330 -3.535 -4.095 1.00 0.00 H new ATOM 173 N ASN A 16 3.658 -2.773 -7.912 1.00 0.00 N ATOM 174 CA ASN A 16 4.722 -3.133 -8.843 1.00 0.00 C ATOM 175 C ASN A 16 6.050 -2.516 -8.416 1.00 0.00 C ATOM 176 O ASN A 16 6.842 -2.086 -9.254 1.00 0.00 O ATOM 177 CB ASN A 16 4.365 -2.675 -10.259 1.00 0.00 C ATOM 178 CG ASN A 16 2.976 -3.117 -10.676 1.00 0.00 C ATOM 179 OD1 ASN A 16 1.981 -2.747 -10.053 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.902 -3.913 -11.737 1.00 0.00 N ATOM 0 H ASN A 16 3.091 -1.978 -8.206 1.00 0.00 H new ATOM 0 HA ASN A 16 4.827 -4.218 -8.835 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.429 -1.588 -10.314 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.097 -3.073 -10.962 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.994 -4.242 -12.065 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.753 -4.195 -12.223 1.00 0.00 H new ATOM 187 N GLU A 17 6.286 -2.477 -7.109 1.00 0.00 N ATOM 188 CA GLU A 17 7.518 -1.913 -6.572 1.00 0.00 C ATOM 189 C GLU A 17 8.138 -2.846 -5.535 1.00 0.00 C ATOM 190 O GLU A 17 9.348 -3.075 -5.534 1.00 0.00 O ATOM 191 CB GLU A 17 7.248 -0.543 -5.945 1.00 0.00 C ATOM 192 CG GLU A 17 6.920 0.538 -6.961 1.00 0.00 C ATOM 193 CD GLU A 17 8.155 1.267 -7.455 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.243 0.654 -7.458 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.033 2.449 -7.837 1.00 0.00 O ATOM 0 H GLU A 17 5.640 -2.829 -6.402 1.00 0.00 H new ATOM 0 HA GLU A 17 8.222 -1.795 -7.396 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.420 -0.632 -5.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.123 -0.237 -5.371 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.403 0.089 -7.810 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.233 1.256 -6.513 1.00 0.00 H new ATOM 202 N CYS A 18 7.300 -3.380 -4.653 1.00 0.00 N ATOM 203 CA CYS A 18 7.763 -4.287 -3.610 1.00 0.00 C ATOM 204 C CYS A 18 7.211 -5.693 -3.828 1.00 0.00 C ATOM 205 O CYS A 18 7.922 -6.683 -3.660 1.00 0.00 O ATOM 206 CB CYS A 18 7.343 -3.770 -2.233 1.00 0.00 C ATOM 207 SG CYS A 18 5.544 -3.569 -2.031 1.00 0.00 S ATOM 0 H CYS A 18 6.296 -3.200 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 18 8.851 -4.331 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.709 -4.459 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.827 -2.810 -2.054 1.00 0.00 H new ATOM 212 N GLY A 19 5.938 -5.772 -4.203 1.00 0.00 N ATOM 213 CA GLY A 19 5.313 -7.061 -4.437 1.00 0.00 C ATOM 214 C GLY A 19 4.154 -7.322 -3.496 1.00 0.00 C ATOM 215 O GLY A 19 3.819 -8.474 -3.216 1.00 0.00 O ATOM 0 H GLY A 19 5.329 -4.967 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.959 -7.108 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.057 -7.849 -4.320 1.00 0.00 H new ATOM 219 N LYS A 20 3.539 -6.252 -3.005 1.00 0.00 N ATOM 220 CA LYS A 20 2.411 -6.369 -2.089 1.00 0.00 C ATOM 221 C LYS A 20 1.088 -6.324 -2.847 1.00 0.00 C ATOM 222 O LYS A 20 1.060 -6.087 -4.055 1.00 0.00 O ATOM 223 CB LYS A 20 2.453 -5.248 -1.048 1.00 0.00 C ATOM 224 CG LYS A 20 3.371 -5.542 0.126 1.00 0.00 C ATOM 225 CD LYS A 20 3.161 -4.552 1.260 1.00 0.00 C ATOM 226 CE LYS A 20 2.011 -4.974 2.161 1.00 0.00 C ATOM 227 NZ LYS A 20 2.188 -4.480 3.555 1.00 0.00 N ATOM 0 H LYS A 20 3.803 -5.292 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 20 2.486 -7.330 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.779 -4.327 -1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.444 -5.072 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.189 -6.554 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.409 -5.504 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.075 -4.471 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.959 -3.563 0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.074 -4.592 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.935 -6.061 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.384 -4.789 4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.070 -4.865 3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.235 -3.441 3.552 1.00 0.00 H new ATOM 241 N THR A 21 -0.008 -6.552 -2.129 1.00 0.00 N ATOM 242 CA THR A 21 -1.334 -6.538 -2.734 1.00 0.00 C ATOM 243 C THR A 21 -2.307 -5.707 -1.905 1.00 0.00 C ATOM 244 O THR A 21 -2.109 -5.515 -0.705 1.00 0.00 O ATOM 245 CB THR A 21 -1.896 -7.963 -2.890 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.743 -8.687 -1.664 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.189 -8.704 -4.014 1.00 0.00 C ATOM 0 H THR A 21 -0.003 -6.748 -1.128 1.00 0.00 H new ATOM 0 HA THR A 21 -1.226 -6.089 -3.721 1.00 0.00 H new ATOM 0 HB THR A 21 -2.955 -7.887 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.104 -9.592 -1.771 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.603 -9.708 -4.105 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.333 -8.166 -4.951 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.124 -8.770 -3.793 1.00 0.00 H new ATOM 255 N PHE A 22 -3.360 -5.218 -2.551 1.00 0.00 N ATOM 256 CA PHE A 22 -4.364 -4.407 -1.872 1.00 0.00 C ATOM 257 C PHE A 22 -5.754 -4.673 -2.444 1.00 0.00 C ATOM 258 O PHE A 22 -5.912 -4.893 -3.644 1.00 0.00 O ATOM 259 CB PHE A 22 -4.024 -2.921 -2.001 1.00 0.00 C ATOM 260 CG PHE A 22 -2.647 -2.577 -1.509 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.530 -2.873 -2.273 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.471 -1.957 -0.282 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.262 -2.557 -1.821 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.205 -1.639 0.174 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.100 -1.939 -0.597 1.00 0.00 C ATOM 0 H PHE A 22 -3.540 -5.369 -3.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.364 -4.682 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.112 -2.626 -3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.757 -2.339 -1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.651 -3.356 -3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.332 -1.720 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.601 -2.794 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.081 -1.156 1.132 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.890 -1.691 -0.243 1.00 0.00 H new ATOM 275 N SER A 23 -6.759 -4.653 -1.574 1.00 0.00 N ATOM 276 CA SER A 23 -8.135 -4.896 -1.989 1.00 0.00 C ATOM 277 C SER A 23 -8.573 -3.880 -3.040 1.00 0.00 C ATOM 278 O SER A 23 -9.207 -4.234 -4.033 1.00 0.00 O ATOM 279 CB SER A 23 -9.073 -4.834 -0.782 1.00 0.00 C ATOM 280 OG SER A 23 -8.918 -5.976 0.043 1.00 0.00 O ATOM 0 H SER A 23 -6.645 -4.471 -0.577 1.00 0.00 H new ATOM 0 HA SER A 23 -8.185 -5.892 -2.428 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.868 -3.933 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.106 -4.765 -1.123 1.00 0.00 H new ATOM 0 HG SER A 23 -9.527 -5.912 0.808 1.00 0.00 H new ATOM 286 N GLN A 24 -8.229 -2.617 -2.812 1.00 0.00 N ATOM 287 CA GLN A 24 -8.587 -1.549 -3.738 1.00 0.00 C ATOM 288 C GLN A 24 -7.370 -0.696 -4.082 1.00 0.00 C ATOM 289 O GLN A 24 -6.370 -0.704 -3.364 1.00 0.00 O ATOM 290 CB GLN A 24 -9.686 -0.671 -3.137 1.00 0.00 C ATOM 291 CG GLN A 24 -9.245 0.095 -1.901 1.00 0.00 C ATOM 292 CD GLN A 24 -10.414 0.574 -1.063 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.937 1.668 -1.273 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.831 -0.246 -0.105 1.00 0.00 N ATOM 0 H GLN A 24 -7.703 -2.308 -1.994 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.958 -2.007 -4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.026 0.038 -3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.540 -1.297 -2.880 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.604 -0.543 -1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.645 0.953 -2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.368 -1.144 0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.614 0.023 0.491 1.00 0.00 H new ATOM 303 N LYS A 25 -7.461 0.038 -5.186 1.00 0.00 N ATOM 304 CA LYS A 25 -6.369 0.897 -5.627 1.00 0.00 C ATOM 305 C LYS A 25 -6.212 2.097 -4.698 1.00 0.00 C ATOM 306 O LYS A 25 -5.105 2.420 -4.268 1.00 0.00 O ATOM 307 CB LYS A 25 -6.615 1.377 -7.059 1.00 0.00 C ATOM 308 CG LYS A 25 -5.719 2.529 -7.477 1.00 0.00 C ATOM 309 CD LYS A 25 -5.560 2.592 -8.987 1.00 0.00 C ATOM 310 CE LYS A 25 -4.374 1.764 -9.457 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.584 0.309 -9.218 1.00 0.00 N ATOM 0 H LYS A 25 -8.281 0.055 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.448 0.314 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.463 0.543 -7.744 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.656 1.684 -7.156 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.139 3.468 -7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.740 2.417 -7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.470 2.230 -9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.427 3.628 -9.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.209 1.937 -10.520 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.474 2.091 -8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.901 -0.237 -9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.447 0.100 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.551 0.047 -9.497 1.00 0.00 H new ATOM 325 N SER A 26 -7.327 2.752 -4.391 1.00 0.00 N ATOM 326 CA SER A 26 -7.312 3.917 -3.514 1.00 0.00 C ATOM 327 C SER A 26 -6.283 3.747 -2.401 1.00 0.00 C ATOM 328 O SER A 26 -5.653 4.713 -1.971 1.00 0.00 O ATOM 329 CB SER A 26 -8.700 4.145 -2.911 1.00 0.00 C ATOM 330 OG SER A 26 -9.607 4.628 -3.886 1.00 0.00 O ATOM 0 H SER A 26 -8.252 2.496 -4.736 1.00 0.00 H new ATOM 0 HA SER A 26 -7.035 4.786 -4.110 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.075 3.212 -2.492 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.630 4.858 -2.090 1.00 0.00 H new ATOM 0 HG SER A 26 -10.487 4.764 -3.476 1.00 0.00 H new ATOM 336 N ILE A 27 -6.118 2.512 -1.940 1.00 0.00 N ATOM 337 CA ILE A 27 -5.165 2.214 -0.878 1.00 0.00 C ATOM 338 C ILE A 27 -3.760 2.021 -1.439 1.00 0.00 C ATOM 339 O ILE A 27 -2.799 2.621 -0.956 1.00 0.00 O ATOM 340 CB ILE A 27 -5.571 0.952 -0.095 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.010 1.079 0.409 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.616 0.719 1.066 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.515 -0.161 1.114 1.00 0.00 C ATOM 0 H ILE A 27 -6.632 1.701 -2.285 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.169 3.068 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.515 0.093 -0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.074 1.927 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.664 1.299 -0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.916 -0.177 1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.603 0.589 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.643 1.577 1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.541 0.001 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.484 -1.008 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.885 -0.370 1.978 1.00 0.00 H new ATOM 355 N LEU A 28 -3.648 1.181 -2.462 1.00 0.00 N ATOM 356 CA LEU A 28 -2.360 0.910 -3.092 1.00 0.00 C ATOM 357 C LEU A 28 -1.677 2.206 -3.515 1.00 0.00 C ATOM 358 O LEU A 28 -0.503 2.427 -3.217 1.00 0.00 O ATOM 359 CB LEU A 28 -2.546 -0.002 -4.306 1.00 0.00 C ATOM 360 CG LEU A 28 -1.379 -0.052 -5.293 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.142 -0.636 -4.628 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.757 -0.860 -6.525 1.00 0.00 C ATOM 0 H LEU A 28 -4.433 0.676 -2.873 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.725 0.408 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.738 -1.014 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.437 0.320 -4.844 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.150 0.966 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.678 -0.664 -5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.141 -0.016 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.357 -1.648 -4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.915 -0.885 -7.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.013 -1.877 -6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.614 -0.398 -7.014 1.00 0.00 H new ATOM 374 N SER A 29 -2.420 3.061 -4.210 1.00 0.00 N ATOM 375 CA SER A 29 -1.886 4.335 -4.675 1.00 0.00 C ATOM 376 C SER A 29 -1.061 5.010 -3.583 1.00 0.00 C ATOM 377 O SER A 29 0.096 5.371 -3.797 1.00 0.00 O ATOM 378 CB SER A 29 -3.023 5.259 -5.116 1.00 0.00 C ATOM 379 OG SER A 29 -2.548 6.276 -5.981 1.00 0.00 O ATOM 0 H SER A 29 -3.394 2.894 -4.463 1.00 0.00 H new ATOM 0 HA SER A 29 -1.236 4.138 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.793 4.677 -5.622 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.489 5.711 -4.240 1.00 0.00 H new ATOM 0 HG SER A 29 -3.294 6.852 -6.250 1.00 0.00 H new ATOM 385 N ALA A 30 -1.666 5.177 -2.412 1.00 0.00 N ATOM 386 CA ALA A 30 -0.988 5.806 -1.285 1.00 0.00 C ATOM 387 C ALA A 30 0.269 5.035 -0.900 1.00 0.00 C ATOM 388 O ALA A 30 1.293 5.627 -0.556 1.00 0.00 O ATOM 389 CB ALA A 30 -1.930 5.912 -0.095 1.00 0.00 C ATOM 0 H ALA A 30 -2.624 4.886 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.688 6.809 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.411 6.383 0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.797 6.513 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.259 4.915 0.199 1.00 0.00 H new ATOM 395 N HIS A 31 0.186 3.709 -0.960 1.00 0.00 N ATOM 396 CA HIS A 31 1.319 2.856 -0.617 1.00 0.00 C ATOM 397 C HIS A 31 2.443 3.009 -1.638 1.00 0.00 C ATOM 398 O HIS A 31 3.614 2.812 -1.318 1.00 0.00 O ATOM 399 CB HIS A 31 0.878 1.394 -0.542 1.00 0.00 C ATOM 400 CG HIS A 31 2.020 0.429 -0.446 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.517 -0.033 0.754 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.761 -0.163 -1.412 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.515 -0.866 0.523 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.684 -0.963 -0.783 1.00 0.00 N ATOM 0 H HIS A 31 -0.653 3.203 -1.243 1.00 0.00 H new ATOM 0 HA HIS A 31 1.694 3.166 0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.228 1.263 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.285 1.156 -1.425 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.168 0.228 1.676 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.648 -0.031 -2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.095 -1.381 1.275 1.00 0.00 H new ATOM 412 N GLN A 32 2.076 3.362 -2.866 1.00 0.00 N ATOM 413 CA GLN A 32 3.054 3.539 -3.933 1.00 0.00 C ATOM 414 C GLN A 32 3.862 4.816 -3.724 1.00 0.00 C ATOM 415 O GLN A 32 5.061 4.856 -4.000 1.00 0.00 O ATOM 416 CB GLN A 32 2.355 3.581 -5.293 1.00 0.00 C ATOM 417 CG GLN A 32 2.052 2.204 -5.863 1.00 0.00 C ATOM 418 CD GLN A 32 2.024 2.194 -7.379 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.670 3.017 -8.029 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.274 1.260 -7.951 1.00 0.00 N ATOM 0 H GLN A 32 1.110 3.531 -3.146 1.00 0.00 H new ATOM 0 HA GLN A 32 3.737 2.690 -3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.423 4.138 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.982 4.127 -5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.803 1.496 -5.512 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.090 1.861 -5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.755 0.598 -7.374 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.216 1.204 -8.968 1.00 0.00 H new ATOM 429 N ARG A 33 3.197 5.858 -3.236 1.00 0.00 N ATOM 430 CA ARG A 33 3.852 7.137 -2.991 1.00 0.00 C ATOM 431 C ARG A 33 5.168 6.939 -2.244 1.00 0.00 C ATOM 432 O ARG A 33 6.111 7.713 -2.409 1.00 0.00 O ATOM 433 CB ARG A 33 2.933 8.061 -2.191 1.00 0.00 C ATOM 434 CG ARG A 33 1.792 8.642 -3.010 1.00 0.00 C ATOM 435 CD ARG A 33 1.338 9.985 -2.459 1.00 0.00 C ATOM 436 NE ARG A 33 2.439 10.939 -2.366 1.00 0.00 N ATOM 437 CZ ARG A 33 2.389 12.051 -1.641 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.298 12.347 -0.949 1.00 0.00 N ATOM 439 NH2 ARG A 33 3.433 12.870 -1.608 1.00 0.00 N ATOM 0 H ARG A 33 2.204 5.841 -3.002 1.00 0.00 H new ATOM 0 HA ARG A 33 4.067 7.597 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.519 7.507 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.524 8.878 -1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.110 8.761 -4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.953 7.946 -3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.557 10.394 -3.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.898 9.842 -1.472 1.00 0.00 H new ATOM 0 HE ARG A 33 3.294 10.741 -2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.494 11.720 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.263 13.202 -0.393 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.274 12.646 -2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.394 13.724 -1.051 1.00 0.00 H new ATOM 453 N THR A 34 5.224 5.897 -1.420 1.00 0.00 N ATOM 454 CA THR A 34 6.422 5.599 -0.646 1.00 0.00 C ATOM 455 C THR A 34 7.357 4.672 -1.415 1.00 0.00 C ATOM 456 O THR A 34 8.140 3.931 -0.820 1.00 0.00 O ATOM 457 CB THR A 34 6.070 4.948 0.706 1.00 0.00 C ATOM 458 OG1 THR A 34 7.240 4.860 1.526 1.00 0.00 O ATOM 459 CG2 THR A 34 5.482 3.560 0.501 1.00 0.00 C ATOM 0 H THR A 34 4.453 5.246 -1.272 1.00 0.00 H new ATOM 0 HA THR A 34 6.925 6.549 -0.464 1.00 0.00 H new ATOM 0 HB THR A 34 5.326 5.571 1.202 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.987 4.514 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.241 3.120 1.469 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.575 3.634 -0.099 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.207 2.930 -0.014 1.00 0.00 H new ATOM 467 N HIS A 35 7.271 4.720 -2.740 1.00 0.00 N ATOM 468 CA HIS A 35 8.111 3.884 -3.591 1.00 0.00 C ATOM 469 C HIS A 35 8.735 4.707 -4.714 1.00 0.00 C ATOM 470 O HIS A 35 9.921 4.568 -5.016 1.00 0.00 O ATOM 471 CB HIS A 35 7.293 2.734 -4.180 1.00 0.00 C ATOM 472 CG HIS A 35 7.073 1.604 -3.222 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.104 0.860 -2.686 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.933 1.092 -2.704 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.606 -0.061 -1.881 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.291 0.059 -1.873 1.00 0.00 N ATOM 0 H HIS A 35 6.629 5.328 -3.248 1.00 0.00 H new ATOM 0 HA HIS A 35 8.912 3.473 -2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.326 3.117 -4.506 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.801 2.354 -5.067 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.095 0.999 -2.881 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.928 1.432 -2.906 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.177 -0.789 -1.324 1.00 0.00 H new ATOM 484 N THR A 36 7.929 5.566 -5.331 1.00 0.00 N ATOM 485 CA THR A 36 8.401 6.410 -6.421 1.00 0.00 C ATOM 486 C THR A 36 9.619 7.223 -5.999 1.00 0.00 C ATOM 487 O THR A 36 9.494 8.234 -5.308 1.00 0.00 O ATOM 488 CB THR A 36 7.299 7.371 -6.906 1.00 0.00 C ATOM 489 OG1 THR A 36 6.898 8.235 -5.837 1.00 0.00 O ATOM 490 CG2 THR A 36 6.094 6.597 -7.418 1.00 0.00 C ATOM 0 H THR A 36 6.945 5.695 -5.094 1.00 0.00 H new ATOM 0 HA THR A 36 8.677 5.744 -7.239 1.00 0.00 H new ATOM 0 HB THR A 36 7.702 7.968 -7.724 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.679 8.463 -5.290 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.329 7.296 -7.755 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.397 5.961 -8.250 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.692 5.978 -6.616 1.00 0.00 H new ATOM 498 N GLY A 37 10.799 6.776 -6.419 1.00 0.00 N ATOM 499 CA GLY A 37 12.023 7.475 -6.074 1.00 0.00 C ATOM 500 C GLY A 37 12.590 8.259 -7.241 1.00 0.00 C ATOM 501 O GLY A 37 13.057 9.385 -7.071 1.00 0.00 O ATOM 0 H GLY A 37 10.929 5.942 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.829 8.154 -5.244 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.765 6.754 -5.729 1.00 0.00 H new ATOM 505 N GLU A 38 12.552 7.662 -8.428 1.00 0.00 N ATOM 506 CA GLU A 38 13.069 8.312 -9.626 1.00 0.00 C ATOM 507 C GLU A 38 12.100 9.378 -10.128 1.00 0.00 C ATOM 508 O GLU A 38 11.184 9.089 -10.899 1.00 0.00 O ATOM 509 CB GLU A 38 13.321 7.278 -10.726 1.00 0.00 C ATOM 510 CG GLU A 38 14.395 7.694 -11.718 1.00 0.00 C ATOM 511 CD GLU A 38 14.219 7.041 -13.075 1.00 0.00 C ATOM 512 OE1 GLU A 38 14.614 5.865 -13.224 1.00 0.00 O ATOM 513 OE2 GLU A 38 13.687 7.706 -13.988 1.00 0.00 O ATOM 0 H GLU A 38 12.169 6.730 -8.585 1.00 0.00 H new ATOM 0 HA GLU A 38 14.012 8.795 -9.368 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.610 6.333 -10.266 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.390 7.099 -11.265 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.376 8.778 -11.835 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.375 7.433 -11.318 1.00 0.00 H new ATOM 520 N LYS A 39 12.308 10.614 -9.686 1.00 0.00 N ATOM 521 CA LYS A 39 11.455 11.725 -10.090 1.00 0.00 C ATOM 522 C LYS A 39 12.208 13.049 -10.003 1.00 0.00 C ATOM 523 O LYS A 39 13.180 13.190 -9.260 1.00 0.00 O ATOM 524 CB LYS A 39 10.204 11.780 -9.210 1.00 0.00 C ATOM 525 CG LYS A 39 10.486 11.549 -7.736 1.00 0.00 C ATOM 526 CD LYS A 39 9.350 12.057 -6.864 1.00 0.00 C ATOM 527 CE LYS A 39 8.293 10.986 -6.645 1.00 0.00 C ATOM 528 NZ LYS A 39 6.977 11.573 -6.269 1.00 0.00 N ATOM 0 H LYS A 39 13.061 10.871 -9.047 1.00 0.00 H new ATOM 0 HA LYS A 39 11.157 11.564 -11.126 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.727 12.752 -9.332 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.493 11.030 -9.557 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.636 10.484 -7.556 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.412 12.053 -7.459 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.746 12.381 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.894 12.930 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.181 10.396 -7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.624 10.304 -5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.284 10.810 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.078 12.116 -5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.649 12.204 -7.028 1.00 0.00 H new ATOM 542 N PRO A 40 11.751 14.043 -10.779 1.00 0.00 N ATOM 543 CA PRO A 40 12.367 15.373 -10.806 1.00 0.00 C ATOM 544 C PRO A 40 12.135 16.145 -9.512 1.00 0.00 C ATOM 545 O PRO A 40 12.541 17.300 -9.386 1.00 0.00 O ATOM 546 CB PRO A 40 11.663 16.066 -11.975 1.00 0.00 C ATOM 547 CG PRO A 40 10.349 15.372 -12.091 1.00 0.00 C ATOM 548 CD PRO A 40 10.598 13.945 -11.689 1.00 0.00 C ATOM 0 HA PRO A 40 13.450 15.319 -10.914 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.533 17.131 -11.783 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.241 15.976 -12.895 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.604 15.836 -11.444 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.966 15.429 -13.110 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.730 13.510 -11.193 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.820 13.317 -12.552 1.00 0.00 H new ATOM 556 N SER A 41 11.481 15.499 -8.552 1.00 0.00 N ATOM 557 CA SER A 41 11.192 16.127 -7.268 1.00 0.00 C ATOM 558 C SER A 41 12.341 17.033 -6.836 1.00 0.00 C ATOM 559 O SER A 41 13.509 16.659 -6.924 1.00 0.00 O ATOM 560 CB SER A 41 10.940 15.061 -6.200 1.00 0.00 C ATOM 561 OG SER A 41 12.144 14.407 -5.838 1.00 0.00 O ATOM 0 H SER A 41 11.141 14.541 -8.639 1.00 0.00 H new ATOM 0 HA SER A 41 10.295 16.736 -7.383 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.494 15.523 -5.319 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.223 14.330 -6.574 1.00 0.00 H new ATOM 0 HG SER A 41 11.956 13.732 -5.153 1.00 0.00 H new ATOM 567 N GLY A 42 11.999 18.230 -6.367 1.00 0.00 N ATOM 568 CA GLY A 42 13.012 19.172 -5.928 1.00 0.00 C ATOM 569 C GLY A 42 13.672 19.894 -7.086 1.00 0.00 C ATOM 570 O GLY A 42 13.852 19.340 -8.170 1.00 0.00 O ATOM 0 H GLY A 42 11.039 18.564 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.558 19.903 -5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.772 18.642 -5.353 1.00 0.00 H new ATOM 574 N PRO A 43 14.044 21.163 -6.862 1.00 0.00 N ATOM 575 CA PRO A 43 14.693 21.990 -7.884 1.00 0.00 C ATOM 576 C PRO A 43 16.112 21.525 -8.191 1.00 0.00 C ATOM 577 O PRO A 43 16.672 20.694 -7.475 1.00 0.00 O ATOM 578 CB PRO A 43 14.712 23.385 -7.252 1.00 0.00 C ATOM 579 CG PRO A 43 14.679 23.136 -5.783 1.00 0.00 C ATOM 580 CD PRO A 43 13.861 21.888 -5.593 1.00 0.00 C ATOM 0 HA PRO A 43 14.167 21.946 -8.838 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.606 23.938 -7.540 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.854 23.977 -7.573 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.686 23.007 -5.386 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.234 23.979 -5.254 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.211 21.304 -4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.812 22.119 -5.410 1.00 0.00 H new ATOM 588 N SER A 44 16.689 22.066 -9.259 1.00 0.00 N ATOM 589 CA SER A 44 18.043 21.704 -9.663 1.00 0.00 C ATOM 590 C SER A 44 18.958 21.583 -8.448 1.00 0.00 C ATOM 591 O SER A 44 19.599 20.553 -8.240 1.00 0.00 O ATOM 592 CB SER A 44 18.603 22.743 -10.636 1.00 0.00 C ATOM 593 OG SER A 44 17.980 22.641 -11.904 1.00 0.00 O ATOM 0 H SER A 44 16.240 22.757 -9.860 1.00 0.00 H new ATOM 0 HA SER A 44 18.000 20.736 -10.162 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.451 23.744 -10.232 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.679 22.603 -10.743 1.00 0.00 H new ATOM 0 HG SER A 44 18.354 23.317 -12.507 1.00 0.00 H new ATOM 599 N SER A 45 19.013 22.644 -7.648 1.00 0.00 N ATOM 600 CA SER A 45 19.852 22.659 -6.456 1.00 0.00 C ATOM 601 C SER A 45 21.274 22.214 -6.786 1.00 0.00 C ATOM 602 O SER A 45 21.887 21.453 -6.039 1.00 0.00 O ATOM 603 CB SER A 45 19.259 21.751 -5.377 1.00 0.00 C ATOM 604 OG SER A 45 19.737 22.107 -4.091 1.00 0.00 O ATOM 0 H SER A 45 18.487 23.504 -7.804 1.00 0.00 H new ATOM 0 HA SER A 45 19.888 23.682 -6.081 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.171 21.821 -5.396 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.516 20.713 -5.589 1.00 0.00 H new ATOM 0 HG SER A 45 20.717 22.084 -4.088 1.00 0.00 H new ATOM 610 N GLY A 46 21.792 22.695 -7.912 1.00 0.00 N ATOM 611 CA GLY A 46 23.136 22.336 -8.323 1.00 0.00 C ATOM 612 C GLY A 46 23.467 20.887 -8.024 1.00 0.00 C ATOM 613 O GLY A 46 23.973 20.600 -6.940 1.00 0.00 O ATOM 0 H GLY A 46 21.304 23.327 -8.547 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.246 22.517 -9.392 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.852 22.981 -7.815 1.00 0.00 H new TER 617 GLY A 46 HETATM 618 ZN ZN A 181 4.908 -1.409 -2.309 1.00 0.00 ZN