USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 215 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 Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= -0.0932 (180deg=-0.0932) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 157:sc= 0.767 (180deg=0.444) USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -3.73! C(o=-5.6!,f=-3!) USER MOD Set 3.1: A 6 CYS SG : rot 180:sc= -1.02 USER MOD Set 3.2: A 9 SER OG : rot 130:sc= 0.0573 USER MOD Set 3.3: A 24 CYS SG : rot 0:sc= -10! USER MOD Single : A 3 SER OG : rot -161:sc= 0.23 USER MOD Single : A 4 SER OG : rot -69:sc= 0.022 USER MOD Single : A 8 SER OG : rot 112:sc= 0.734 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -2.39! (180deg=-3.96!) USER MOD Single : A 23 THR OG1 : rot -153:sc= -1.57 USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= -0.361 (180deg=-0.544) USER MOD Single : A 29 MET CE :methyl 170:sc= -0.0733 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 3 -2.534 -0.283 6.531 1.00 11.79 N ATOM 40 CA SER A 3 -2.215 -1.737 6.622 1.00 11.97 C ATOM 41 C SER A 3 -0.702 -1.918 6.489 1.00 10.48 C ATOM 42 O SER A 3 -0.094 -1.448 5.546 1.00 9.74 O ATOM 43 CB SER A 3 -2.927 -2.500 5.502 1.00 12.18 C ATOM 44 OG SER A 3 -3.055 -3.867 5.871 1.00 13.71 O ATOM 0 HA SER A 3 -2.553 -2.128 7.582 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.911 -2.067 5.320 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.364 -2.414 4.573 1.00 12.18 H new ATOM 0 HG SER A 3 -3.220 -4.408 5.071 1.00 13.71 H new ATOM 50 N SER A 4 -0.094 -2.582 7.439 1.00 10.27 N ATOM 51 CA SER A 4 1.386 -2.791 7.390 1.00 9.10 C ATOM 52 C SER A 4 1.728 -4.089 6.628 1.00 8.01 C ATOM 53 O SER A 4 2.672 -4.787 6.959 1.00 8.79 O ATOM 54 CB SER A 4 1.937 -2.857 8.819 1.00 10.35 C ATOM 55 OG SER A 4 2.007 -1.543 9.358 1.00 9.61 O ATOM 0 H SER A 4 -0.560 -2.990 8.249 1.00 10.27 H new ATOM 0 HA SER A 4 1.845 -1.956 6.861 1.00 9.10 H new ATOM 0 HB2 SER A 4 1.296 -3.483 9.439 1.00 10.35 H new ATOM 0 HB3 SER A 4 2.926 -3.315 8.819 1.00 10.35 H new ATOM 0 HG SER A 4 2.705 -1.036 8.893 1.00 9.61 H new ATOM 61 N VAL A 5 0.976 -4.397 5.599 1.00 6.59 N ATOM 62 CA VAL A 5 1.239 -5.625 4.781 1.00 6.22 C ATOM 63 C VAL A 5 0.597 -5.455 3.390 1.00 4.58 C ATOM 64 O VAL A 5 1.188 -5.785 2.378 1.00 5.38 O ATOM 65 CB VAL A 5 0.668 -6.861 5.493 1.00 8.20 C ATOM 66 CG1 VAL A 5 -0.855 -6.749 5.612 1.00 9.30 C ATOM 67 CG2 VAL A 5 1.029 -8.117 4.695 1.00 10.40 C ATOM 0 H VAL A 5 0.179 -3.842 5.286 1.00 6.59 H new ATOM 0 HA VAL A 5 2.313 -5.765 4.662 1.00 6.22 H new ATOM 0 HB VAL A 5 1.095 -6.924 6.494 1.00 8.20 H new ATOM 0 HG11 VAL A 5 -1.246 -7.631 6.118 1.00 9.30 H new ATOM 0 HG12 VAL A 5 -1.111 -5.858 6.186 1.00 9.30 H new ATOM 0 HG13 VAL A 5 -1.293 -6.678 4.617 1.00 9.30 H new ATOM 0 HG21 VAL A 5 0.625 -8.996 5.198 1.00 10.40 H new ATOM 0 HG22 VAL A 5 0.606 -8.046 3.693 1.00 10.40 H new ATOM 0 HG23 VAL A 5 2.113 -8.205 4.626 1.00 10.40 H new ATOM 77 N CYS A 6 -0.605 -4.924 3.349 1.00 2.73 N ATOM 78 CA CYS A 6 -1.321 -4.693 2.066 1.00 2.27 C ATOM 79 C CYS A 6 -2.533 -3.799 2.346 1.00 1.54 C ATOM 80 O CYS A 6 -3.501 -4.222 2.955 1.00 2.69 O ATOM 81 CB CYS A 6 -1.780 -6.028 1.498 1.00 2.08 C ATOM 82 SG CYS A 6 -2.706 -5.759 -0.035 1.00 4.08 S ATOM 0 H CYS A 6 -1.126 -4.636 4.177 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.663 -4.210 1.343 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -0.918 -6.667 1.305 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.405 -6.547 2.225 1.00 2.08 H new ATOM 0 HG CYS A 6 -3.093 -6.904 -0.515 1.00 4.08 H new ATOM 88 N VAL A 7 -2.474 -2.561 1.925 1.00 0.43 N ATOM 89 CA VAL A 7 -3.606 -1.619 2.180 1.00 1.43 C ATOM 90 C VAL A 7 -4.212 -1.147 0.850 1.00 0.72 C ATOM 91 O VAL A 7 -5.274 -1.595 0.460 1.00 1.14 O ATOM 92 CB VAL A 7 -3.118 -0.420 3.029 1.00 2.73 C ATOM 93 CG1 VAL A 7 -1.669 -0.058 2.681 1.00 3.25 C ATOM 94 CG2 VAL A 7 -4.016 0.796 2.787 1.00 4.00 C ATOM 0 H VAL A 7 -1.687 -2.161 1.414 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.384 -2.137 2.740 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.166 -0.708 4.079 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.349 0.787 3.290 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.023 -0.913 2.878 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -1.604 0.210 1.626 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -3.664 1.634 3.389 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -3.983 1.068 1.732 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -5.041 0.553 3.067 1.00 4.00 H new ATOM 104 N SER A 8 -3.555 -0.249 0.153 1.00 0.81 N ATOM 105 CA SER A 8 -4.106 0.246 -1.144 1.00 1.64 C ATOM 106 C SER A 8 -3.476 -0.519 -2.313 1.00 0.62 C ATOM 107 O SER A 8 -3.449 -0.037 -3.433 1.00 0.17 O ATOM 108 CB SER A 8 -3.816 1.742 -1.282 1.00 3.05 C ATOM 109 OG SER A 8 -4.952 2.479 -0.848 1.00 1.95 O ATOM 0 H SER A 8 -2.662 0.160 0.428 1.00 0.81 H new ATOM 0 HA SER A 8 -5.184 0.082 -1.161 1.00 1.64 H new ATOM 0 HB2 SER A 8 -2.943 2.012 -0.688 1.00 3.05 H new ATOM 0 HB3 SER A 8 -3.583 1.986 -2.319 1.00 3.05 H new ATOM 0 HG SER A 8 -4.734 2.960 -0.022 1.00 1.95 H new ATOM 115 N SER A 9 -2.987 -1.718 -2.068 1.00 0.50 N ATOM 116 CA SER A 9 -2.377 -2.523 -3.172 1.00 0.94 C ATOM 117 C SER A 9 -3.423 -2.734 -4.272 1.00 1.58 C ATOM 118 O SER A 9 -3.107 -2.725 -5.448 1.00 2.80 O ATOM 119 CB SER A 9 -1.910 -3.874 -2.631 1.00 1.30 C ATOM 120 OG SER A 9 -1.024 -4.477 -3.566 1.00 2.76 O ATOM 0 H SER A 9 -2.986 -2.169 -1.153 1.00 0.50 H new ATOM 0 HA SER A 9 -1.517 -1.993 -3.582 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.409 -3.741 -1.672 1.00 1.30 H new ATOM 0 HB3 SER A 9 -2.767 -4.524 -2.455 1.00 1.30 H new ATOM 0 HG SER A 9 -0.207 -4.761 -3.106 1.00 2.76 H new ATOM 126 N TYR A 10 -4.673 -2.889 -3.893 1.00 0.98 N ATOM 127 CA TYR A 10 -5.759 -3.062 -4.898 1.00 1.63 C ATOM 128 C TYR A 10 -7.129 -2.867 -4.234 1.00 0.93 C ATOM 129 O TYR A 10 -8.118 -3.464 -4.623 1.00 2.97 O ATOM 130 CB TYR A 10 -5.690 -4.447 -5.533 1.00 3.39 C ATOM 131 CG TYR A 10 -6.626 -4.469 -6.723 1.00 4.77 C ATOM 132 CD1 TYR A 10 -6.464 -3.535 -7.756 1.00 5.72 C ATOM 133 CD2 TYR A 10 -7.676 -5.394 -6.776 1.00 5.36 C ATOM 134 CE1 TYR A 10 -7.348 -3.527 -8.840 1.00 6.98 C ATOM 135 CE2 TYR A 10 -8.558 -5.388 -7.863 1.00 6.76 C ATOM 136 CZ TYR A 10 -8.395 -4.455 -8.894 1.00 7.47 C ATOM 137 OH TYR A 10 -9.269 -4.448 -9.963 1.00 8.82 O ATOM 0 H TYR A 10 -4.983 -2.902 -2.921 1.00 0.98 H new ATOM 0 HA TYR A 10 -5.625 -2.312 -5.677 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -4.671 -4.671 -5.847 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -5.976 -5.211 -4.810 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -5.655 -2.820 -7.715 1.00 5.72 H new ATOM 0 HD2 TYR A 10 -7.805 -6.111 -5.979 1.00 5.36 H new ATOM 0 HE1 TYR A 10 -7.223 -2.806 -9.634 1.00 6.98 H new ATOM 0 HE2 TYR A 10 -9.365 -6.104 -7.906 1.00 6.76 H new ATOM 0 HH TYR A 10 -9.936 -5.157 -9.845 1.00 8.82 H new ATOM 147 N ARG A 11 -7.201 -2.006 -3.254 1.00 1.11 N ATOM 148 CA ARG A 11 -8.506 -1.735 -2.583 1.00 0.46 C ATOM 149 C ARG A 11 -9.223 -0.612 -3.351 1.00 2.02 C ATOM 150 O ARG A 11 -9.879 0.237 -2.771 1.00 1.87 O ATOM 151 CB ARG A 11 -8.258 -1.314 -1.128 1.00 3.33 C ATOM 152 CG ARG A 11 -8.279 -2.552 -0.229 1.00 4.51 C ATOM 153 CD ARG A 11 -8.800 -2.171 1.160 1.00 6.54 C ATOM 154 NE ARG A 11 -7.692 -1.574 1.961 1.00 7.25 N ATOM 155 CZ ARG A 11 -7.268 -2.175 3.042 1.00 8.08 C ATOM 156 NH1 ARG A 11 -6.471 -3.207 2.945 1.00 8.24 N ATOM 157 NH2 ARG A 11 -7.640 -1.742 4.218 1.00 9.21 N ATOM 0 H ARG A 11 -6.409 -1.477 -2.888 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.127 -2.631 -2.582 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.297 -0.806 -1.044 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -9.022 -0.606 -0.808 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -8.914 -3.322 -0.668 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -7.277 -2.973 -0.149 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -9.621 -1.460 1.070 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -9.195 -3.052 1.666 1.00 6.54 H new ATOM 0 HE ARG A 11 -7.265 -0.696 1.665 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -6.181 -3.543 2.027 1.00 8.24 H new ATOM 0 HH12 ARG A 11 -6.140 -3.676 3.788 1.00 8.24 H new ATOM 0 HH21 ARG A 11 -8.261 -0.936 4.292 1.00 9.21 H new ATOM 0 HH22 ARG A 11 -7.310 -2.210 5.062 1.00 9.21 H new ATOM 171 N GLY A 12 -9.083 -0.605 -4.662 1.00 4.37 N ATOM 172 CA GLY A 12 -9.718 0.447 -5.507 1.00 6.88 C ATOM 173 C GLY A 12 -9.249 1.833 -5.048 1.00 7.71 C ATOM 174 O GLY A 12 -9.973 2.805 -5.149 1.00 7.61 O ATOM 0 H GLY A 12 -8.546 -1.298 -5.183 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -9.457 0.293 -6.554 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -10.803 0.378 -5.436 1.00 6.88 H new ATOM 178 N ARG A 13 -8.040 1.917 -4.540 1.00 8.52 N ATOM 179 CA ARG A 13 -7.499 3.228 -4.056 1.00 9.34 C ATOM 180 C ARG A 13 -5.972 3.260 -4.214 1.00 11.09 C ATOM 181 O ARG A 13 -5.347 2.265 -4.541 1.00 11.79 O ATOM 182 CB ARG A 13 -7.855 3.403 -2.577 1.00 9.27 C ATOM 183 CG ARG A 13 -9.284 3.937 -2.448 1.00 9.50 C ATOM 184 CD ARG A 13 -9.351 4.957 -1.308 1.00 10.36 C ATOM 185 NE ARG A 13 -9.226 4.254 0.002 1.00 12.02 N ATOM 186 CZ ARG A 13 -8.112 4.329 0.681 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.861 5.382 1.416 1.00 14.39 N ATOM 188 NH2 ARG A 13 -7.247 3.348 0.628 1.00 13.16 N ATOM 0 H ARG A 13 -7.402 1.128 -4.440 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.936 4.034 -4.645 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.765 2.450 -2.056 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -7.155 4.092 -2.104 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -9.595 4.402 -3.384 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.974 3.115 -2.255 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -8.552 5.691 -1.416 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -10.293 5.503 -1.350 1.00 10.36 H new ATOM 0 HE ARG A 13 -10.011 3.715 0.368 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -8.535 6.146 1.460 1.00 14.39 H new ATOM 0 HH12 ARG A 13 -6.991 5.439 1.945 1.00 14.39 H new ATOM 0 HH21 ARG A 13 -7.443 2.526 0.057 1.00 13.16 H new ATOM 0 HH22 ARG A 13 -6.377 3.406 1.158 1.00 13.16 H new ATOM 202 N LYS A 14 -5.368 4.404 -3.977 1.00 11.92 N ATOM 203 CA LYS A 14 -3.884 4.525 -4.102 1.00 13.67 C ATOM 204 C LYS A 14 -3.303 5.165 -2.825 1.00 13.45 C ATOM 205 O LYS A 14 -2.337 5.909 -2.876 1.00 15.42 O ATOM 206 CB LYS A 14 -3.549 5.387 -5.326 1.00 14.71 C ATOM 207 CG LYS A 14 -2.599 4.621 -6.251 1.00 16.03 C ATOM 208 CD LYS A 14 -1.204 4.564 -5.623 1.00 16.26 C ATOM 209 CE LYS A 14 -0.217 3.949 -6.618 1.00 16.00 C ATOM 210 NZ LYS A 14 -0.191 2.469 -6.449 1.00 13.20 N ATOM 0 H LYS A 14 -5.846 5.262 -3.701 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.444 3.536 -4.228 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -4.462 5.647 -5.861 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -3.088 6.323 -5.009 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -2.974 3.612 -6.419 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -2.551 5.109 -7.224 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -0.878 5.566 -5.345 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -1.230 3.972 -4.708 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -0.507 4.203 -7.637 1.00 16.00 H new ATOM 0 HE3 LYS A 14 0.780 4.361 -6.458 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 0.146 2.025 -7.327 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 0.448 2.220 -5.667 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -1.149 2.127 -6.234 1.00 13.20 H new ATOM 224 N SER A 15 -3.878 4.865 -1.682 1.00 11.05 N ATOM 225 CA SER A 15 -3.367 5.434 -0.397 1.00 10.62 C ATOM 226 C SER A 15 -2.590 4.343 0.351 1.00 8.99 C ATOM 227 O SER A 15 -3.146 3.591 1.133 1.00 9.61 O ATOM 228 CB SER A 15 -4.546 5.914 0.457 1.00 9.94 C ATOM 229 OG SER A 15 -5.163 7.029 -0.176 1.00 9.34 O ATOM 0 H SER A 15 -4.684 4.247 -1.587 1.00 11.05 H new ATOM 0 HA SER A 15 -2.710 6.280 -0.598 1.00 10.62 H new ATOM 0 HB2 SER A 15 -5.269 5.108 0.585 1.00 9.94 H new ATOM 0 HB3 SER A 15 -4.199 6.192 1.452 1.00 9.94 H new ATOM 0 HG SER A 15 -5.918 7.337 0.367 1.00 9.34 H new ATOM 235 N GLY A 16 -1.307 4.244 0.097 1.00 7.36 N ATOM 236 CA GLY A 16 -0.478 3.194 0.763 1.00 6.69 C ATOM 237 C GLY A 16 -0.292 2.032 -0.208 1.00 8.51 C ATOM 238 O GLY A 16 -0.960 1.021 -0.099 1.00 8.11 O ATOM 0 H GLY A 16 -0.797 4.849 -0.547 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.490 3.603 1.053 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -0.965 2.850 1.676 1.00 6.69 H new ATOM 242 N ASN A 17 0.597 2.175 -1.166 1.00 10.79 N ATOM 243 CA ASN A 17 0.811 1.084 -2.158 1.00 12.84 C ATOM 244 C ASN A 17 1.934 1.455 -3.142 1.00 15.35 C ATOM 245 O ASN A 17 1.674 1.968 -4.219 1.00 16.56 O ATOM 246 CB ASN A 17 -0.501 0.860 -2.933 1.00 12.58 C ATOM 247 CG ASN A 17 -0.306 -0.132 -4.085 1.00 14.66 C ATOM 248 OD1 ASN A 17 0.669 -0.990 -4.053 1.00 15.07 O flip ATOM 249 ND2 ASN A 17 -1.062 -0.121 -5.036 1.00 16.19 N flip ATOM 0 H ASN A 17 1.180 3.001 -1.299 1.00 10.79 H new ATOM 0 HA ASN A 17 1.103 0.174 -1.634 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.267 0.486 -2.254 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -0.860 1.811 -3.326 1.00 12.58 H new ATOM 0 HD21 ASN A 17 -1.830 0.549 -5.069 1.00 16.19 H new ATOM 0 HD22 ASN A 17 -0.929 -0.782 -5.801 1.00 16.19 H new ATOM 256 N LYS A 18 3.177 1.159 -2.814 1.00 16.39 N ATOM 257 CA LYS A 18 4.285 1.453 -3.794 1.00 18.95 C ATOM 258 C LYS A 18 4.199 0.371 -4.906 1.00 19.51 C ATOM 259 O LYS A 18 3.143 -0.224 -5.057 1.00 20.07 O ATOM 260 CB LYS A 18 5.649 1.474 -3.061 1.00 20.14 C ATOM 261 CG LYS A 18 5.805 0.303 -2.074 1.00 20.40 C ATOM 262 CD LYS A 18 5.798 -1.038 -2.811 1.00 22.57 C ATOM 263 CE LYS A 18 4.402 -1.637 -2.708 1.00 21.37 C ATOM 264 NZ LYS A 18 4.437 -3.117 -2.888 1.00 22.83 N ATOM 0 H LYS A 18 3.469 0.737 -1.932 1.00 16.39 H new ATOM 0 HA LYS A 18 4.183 2.437 -4.251 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.453 1.436 -3.796 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.754 2.416 -2.522 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.736 0.412 -1.519 1.00 20.40 H new ATOM 0 HG3 LYS A 18 4.995 0.326 -1.345 1.00 20.40 H new ATOM 0 HD2 LYS A 18 6.074 -0.898 -3.856 1.00 22.57 H new ATOM 0 HD3 LYS A 18 6.534 -1.714 -2.375 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.971 -1.396 -1.736 1.00 21.37 H new ATOM 0 HE3 LYS A 18 3.755 -1.191 -3.464 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 3.494 -3.455 -3.167 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 5.125 -3.360 -3.629 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 4.716 -3.569 -1.994 1.00 22.83 H new ATOM 278 N PRO A 19 5.262 0.113 -5.651 1.00 19.41 N ATOM 279 CA PRO A 19 5.073 -0.965 -6.661 1.00 19.96 C ATOM 280 C PRO A 19 4.827 -2.287 -5.935 1.00 19.83 C ATOM 281 O PRO A 19 5.526 -2.578 -4.994 1.00 18.59 O ATOM 282 CB PRO A 19 6.373 -1.030 -7.452 1.00 20.27 C ATOM 283 CG PRO A 19 7.442 -0.384 -6.563 1.00 19.88 C ATOM 284 CD PRO A 19 6.700 0.487 -5.543 1.00 19.35 C ATOM 0 HA PRO A 19 4.224 -0.774 -7.318 1.00 19.96 H new ATOM 0 HB2 PRO A 19 6.634 -2.061 -7.689 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.280 -0.499 -8.399 1.00 20.27 H new ATOM 0 HG2 PRO A 19 8.039 -1.145 -6.060 1.00 19.88 H new ATOM 0 HG3 PRO A 19 8.129 0.218 -7.159 1.00 19.88 H new ATOM 0 HD2 PRO A 19 7.074 0.311 -4.534 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.845 1.546 -5.756 1.00 19.35 H new ATOM 292 N PRO A 20 3.843 -3.040 -6.401 1.00 21.18 N ATOM 293 CA PRO A 20 3.495 -4.359 -5.767 1.00 20.98 C ATOM 294 C PRO A 20 4.739 -5.179 -5.342 1.00 18.28 C ATOM 295 O PRO A 20 4.632 -6.133 -4.593 1.00 16.59 O ATOM 296 CB PRO A 20 2.728 -5.104 -6.860 1.00 23.41 C ATOM 297 CG PRO A 20 3.147 -4.475 -8.202 1.00 24.39 C ATOM 298 CD PRO A 20 3.738 -3.092 -7.882 1.00 23.26 C ATOM 0 HA PRO A 20 2.927 -4.210 -4.848 1.00 20.98 H new ATOM 0 HB2 PRO A 20 2.963 -6.168 -6.841 1.00 23.41 H new ATOM 0 HB3 PRO A 20 1.652 -5.013 -6.709 1.00 23.41 H new ATOM 0 HG2 PRO A 20 3.881 -5.101 -8.709 1.00 24.39 H new ATOM 0 HG3 PRO A 20 2.290 -4.384 -8.870 1.00 24.39 H new ATOM 0 HD2 PRO A 20 4.714 -2.964 -8.350 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.097 -2.294 -8.259 1.00 23.26 H new ATOM 306 N SER A 21 5.897 -4.809 -5.821 1.00 18.11 N ATOM 307 CA SER A 21 7.162 -5.525 -5.483 1.00 15.85 C ATOM 308 C SER A 21 7.414 -5.524 -3.957 1.00 16.18 C ATOM 309 O SER A 21 7.420 -6.565 -3.328 1.00 16.50 O ATOM 310 CB SER A 21 8.332 -4.833 -6.189 1.00 15.63 C ATOM 311 OG SER A 21 9.465 -5.691 -6.179 1.00 13.91 O ATOM 0 H SER A 21 6.021 -4.017 -6.451 1.00 18.11 H new ATOM 0 HA SER A 21 7.074 -6.559 -5.815 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.058 -4.587 -7.215 1.00 15.63 H new ATOM 0 HB3 SER A 21 8.569 -3.894 -5.689 1.00 15.63 H new ATOM 0 HG SER A 21 10.214 -5.250 -6.632 1.00 13.91 H new ATOM 317 N LYS A 22 7.637 -4.363 -3.369 1.00 16.29 N ATOM 318 CA LYS A 22 7.907 -4.283 -1.887 1.00 17.01 C ATOM 319 C LYS A 22 6.584 -4.319 -1.107 1.00 15.58 C ATOM 320 O LYS A 22 5.671 -5.047 -1.458 1.00 16.06 O ATOM 321 CB LYS A 22 8.670 -2.976 -1.585 1.00 18.60 C ATOM 322 CG LYS A 22 9.960 -2.925 -2.409 1.00 20.16 C ATOM 323 CD LYS A 22 9.871 -1.784 -3.427 1.00 21.85 C ATOM 324 CE LYS A 22 11.117 -1.793 -4.318 1.00 22.17 C ATOM 325 NZ LYS A 22 10.894 -2.700 -5.481 1.00 23.00 N ATOM 0 H LYS A 22 7.644 -3.465 -3.853 1.00 16.29 H new ATOM 0 HA LYS A 22 8.511 -5.136 -1.578 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.043 -2.116 -1.820 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.904 -2.918 -0.522 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.817 -2.775 -1.753 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.114 -3.874 -2.923 1.00 20.16 H new ATOM 0 HD2 LYS A 22 8.975 -1.896 -4.037 1.00 21.85 H new ATOM 0 HD3 LYS A 22 9.788 -0.828 -2.910 1.00 21.85 H new ATOM 0 HE2 LYS A 22 11.334 -0.784 -4.668 1.00 22.17 H new ATOM 0 HE3 LYS A 22 11.983 -2.125 -3.746 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 11.741 -2.705 -6.085 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 10.707 -3.664 -5.139 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 10.078 -2.364 -6.032 1.00 23.00 H new ATOM 339 N THR A 23 6.474 -3.549 -0.049 1.00 14.20 N ATOM 340 CA THR A 23 5.221 -3.530 0.762 1.00 12.95 C ATOM 341 C THR A 23 4.256 -2.521 0.157 1.00 11.55 C ATOM 342 O THR A 23 4.559 -1.342 0.098 1.00 10.67 O ATOM 343 CB THR A 23 5.527 -3.113 2.201 1.00 14.62 C ATOM 344 OG1 THR A 23 6.887 -2.704 2.317 1.00 13.95 O ATOM 345 CG2 THR A 23 5.272 -4.303 3.129 1.00 15.97 C ATOM 0 H THR A 23 7.209 -2.927 0.288 1.00 14.20 H new ATOM 0 HA THR A 23 4.783 -4.528 0.762 1.00 12.95 H new ATOM 0 HB THR A 23 4.884 -2.278 2.478 1.00 14.62 H new ATOM 0 HG1 THR A 23 7.195 -2.848 3.236 1.00 13.95 H new ATOM 0 HG21 THR A 23 5.488 -4.015 4.158 1.00 15.97 H new ATOM 0 HG22 THR A 23 4.229 -4.610 3.049 1.00 15.97 H new ATOM 0 HG23 THR A 23 5.917 -5.133 2.842 1.00 15.97 H new ATOM 353 N CYS A 24 3.099 -2.971 -0.288 1.00 11.70 N ATOM 354 CA CYS A 24 2.100 -2.051 -0.906 1.00 10.62 C ATOM 355 C CYS A 24 1.454 -1.209 0.195 1.00 10.02 C ATOM 356 O CYS A 24 0.277 -1.314 0.483 1.00 10.05 O ATOM 357 CB CYS A 24 1.105 -2.916 -1.679 1.00 11.86 C ATOM 358 SG CYS A 24 0.403 -4.166 -0.576 1.00 11.05 S ATOM 0 H CYS A 24 2.809 -3.948 -0.245 1.00 11.70 H new ATOM 0 HA CYS A 24 2.550 -1.347 -1.606 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.311 -2.294 -2.092 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.603 -3.397 -2.520 1.00 11.86 H new ATOM 0 HG CYS A 24 0.914 -4.032 0.612 1.00 11.05 H new ATOM 364 N LEU A 25 2.270 -0.377 0.822 1.00 9.49 N ATOM 365 CA LEU A 25 1.804 0.491 1.943 1.00 8.87 C ATOM 366 C LEU A 25 2.667 1.767 2.013 1.00 8.32 C ATOM 367 O LEU A 25 3.849 1.745 1.718 1.00 6.35 O ATOM 368 CB LEU A 25 1.934 -0.278 3.277 1.00 8.74 C ATOM 369 CG LEU A 25 2.101 -1.784 3.042 1.00 6.87 C ATOM 370 CD1 LEU A 25 2.856 -2.398 4.221 1.00 7.07 C ATOM 371 CD2 LEU A 25 0.729 -2.438 2.921 1.00 5.30 C ATOM 0 H LEU A 25 3.258 -0.269 0.591 1.00 9.49 H new ATOM 0 HA LEU A 25 0.763 0.765 1.771 1.00 8.87 H new ATOM 0 HB2 LEU A 25 2.790 0.102 3.835 1.00 8.74 H new ATOM 0 HB3 LEU A 25 1.050 -0.100 3.889 1.00 8.74 H new ATOM 0 HG LEU A 25 2.662 -1.949 2.122 1.00 6.87 H new ATOM 0 HD11 LEU A 25 2.977 -3.469 4.058 1.00 7.07 H new ATOM 0 HD12 LEU A 25 3.837 -1.931 4.308 1.00 7.07 H new ATOM 0 HD13 LEU A 25 2.293 -2.232 5.140 1.00 7.07 H new ATOM 0 HD21 LEU A 25 0.850 -3.508 2.754 1.00 5.30 H new ATOM 0 HD22 LEU A 25 0.166 -2.275 3.840 1.00 5.30 H new ATOM 0 HD23 LEU A 25 0.189 -1.998 2.082 1.00 5.30 H new ATOM 383 N LYS A 26 2.075 2.876 2.418 1.00 10.10 N ATOM 384 CA LYS A 26 2.835 4.173 2.527 1.00 9.75 C ATOM 385 C LYS A 26 3.944 4.043 3.580 1.00 11.17 C ATOM 386 O LYS A 26 4.964 4.702 3.510 1.00 11.02 O ATOM 387 CB LYS A 26 1.875 5.296 2.934 1.00 10.74 C ATOM 388 CG LYS A 26 1.593 6.194 1.727 1.00 11.66 C ATOM 389 CD LYS A 26 0.801 7.424 2.179 1.00 9.68 C ATOM 390 CE LYS A 26 -0.700 7.134 2.090 1.00 10.77 C ATOM 391 NZ LYS A 26 -1.259 7.756 0.856 1.00 9.25 N ATOM 0 H LYS A 26 1.091 2.937 2.679 1.00 10.10 H new ATOM 0 HA LYS A 26 3.283 4.406 1.561 1.00 9.75 H new ATOM 0 HB2 LYS A 26 0.944 4.873 3.311 1.00 10.74 H new ATOM 0 HB3 LYS A 26 2.309 5.883 3.743 1.00 10.74 H new ATOM 0 HG2 LYS A 26 2.530 6.502 1.263 1.00 11.66 H new ATOM 0 HG3 LYS A 26 1.030 5.643 0.974 1.00 11.66 H new ATOM 0 HD2 LYS A 26 1.070 7.686 3.202 1.00 9.68 H new ATOM 0 HD3 LYS A 26 1.053 8.281 1.554 1.00 9.68 H new ATOM 0 HE2 LYS A 26 -0.872 6.058 2.077 1.00 10.77 H new ATOM 0 HE3 LYS A 26 -1.209 7.527 2.970 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 -2.298 7.751 0.905 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 -0.921 8.736 0.777 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 -0.949 7.215 0.024 1.00 9.25 H new ATOM 405 N GLU A 27 3.734 3.197 4.551 1.00 12.78 N ATOM 406 CA GLU A 27 4.737 2.979 5.638 1.00 14.52 C ATOM 407 C GLU A 27 6.099 2.552 5.060 1.00 14.45 C ATOM 408 O GLU A 27 7.126 2.768 5.678 1.00 14.05 O ATOM 409 CB GLU A 27 4.222 1.851 6.538 1.00 16.35 C ATOM 410 CG GLU A 27 3.998 0.586 5.687 1.00 16.34 C ATOM 411 CD GLU A 27 4.762 -0.593 6.300 1.00 18.11 C ATOM 412 OE1 GLU A 27 5.910 -0.786 5.932 1.00 20.06 O ATOM 413 OE2 GLU A 27 4.187 -1.285 7.124 1.00 17.53 O ATOM 0 H GLU A 27 2.889 2.633 4.640 1.00 12.78 H new ATOM 0 HA GLU A 27 4.868 3.909 6.190 1.00 14.52 H new ATOM 0 HB2 GLU A 27 4.940 1.647 7.332 1.00 16.35 H new ATOM 0 HB3 GLU A 27 3.291 2.150 7.019 1.00 16.35 H new ATOM 0 HG2 GLU A 27 2.934 0.355 5.636 1.00 16.34 H new ATOM 0 HG3 GLU A 27 4.336 0.759 4.665 1.00 16.34 H new ATOM 420 N GLU A 28 6.120 1.931 3.898 1.00 14.88 N ATOM 421 CA GLU A 28 7.416 1.477 3.313 1.00 14.83 C ATOM 422 C GLU A 28 7.753 2.299 2.052 1.00 14.80 C ATOM 423 O GLU A 28 7.797 3.516 2.108 1.00 15.54 O ATOM 424 CB GLU A 28 7.310 -0.017 2.993 1.00 15.38 C ATOM 425 CG GLU A 28 8.695 -0.662 3.115 1.00 15.18 C ATOM 426 CD GLU A 28 8.870 -1.234 4.526 1.00 14.07 C ATOM 427 OE1 GLU A 28 9.278 -0.487 5.401 1.00 14.28 O ATOM 428 OE2 GLU A 28 8.591 -2.409 4.708 1.00 13.59 O ATOM 0 H GLU A 28 5.295 1.722 3.336 1.00 14.88 H new ATOM 0 HA GLU A 28 8.225 1.633 4.027 1.00 14.83 H new ATOM 0 HB2 GLU A 28 6.611 -0.498 3.677 1.00 15.38 H new ATOM 0 HB3 GLU A 28 6.918 -0.158 1.986 1.00 15.38 H new ATOM 0 HG2 GLU A 28 8.806 -1.454 2.374 1.00 15.18 H new ATOM 0 HG3 GLU A 28 9.471 0.076 2.911 1.00 15.18 H new ATOM 435 N MET A 29 8.018 1.659 0.925 1.00 14.26 N ATOM 436 CA MET A 29 8.379 2.420 -0.311 1.00 14.34 C ATOM 437 C MET A 29 7.224 3.324 -0.777 1.00 14.48 C ATOM 438 O MET A 29 7.460 4.302 -1.466 1.00 15.04 O ATOM 439 CB MET A 29 8.743 1.436 -1.430 1.00 14.09 C ATOM 440 CG MET A 29 10.218 1.606 -1.807 1.00 14.16 C ATOM 441 SD MET A 29 10.349 1.983 -3.572 1.00 14.07 S ATOM 442 CE MET A 29 12.131 1.716 -3.730 1.00 14.17 C ATOM 0 H MET A 29 7.998 0.645 0.816 1.00 14.26 H new ATOM 0 HA MET A 29 9.233 3.057 -0.078 1.00 14.34 H new ATOM 0 HB2 MET A 29 8.557 0.413 -1.103 1.00 14.09 H new ATOM 0 HB3 MET A 29 8.112 1.612 -2.301 1.00 14.09 H new ATOM 0 HG2 MET A 29 10.665 2.407 -1.219 1.00 14.16 H new ATOM 0 HG3 MET A 29 10.771 0.695 -1.577 1.00 14.16 H new ATOM 0 HE1 MET A 29 12.408 1.722 -4.784 1.00 14.17 H new ATOM 0 HE2 MET A 29 12.666 2.511 -3.210 1.00 14.17 H new ATOM 0 HE3 MET A 29 12.395 0.754 -3.291 1.00 14.17 H new ATOM 452 N ALA A 30 5.984 3.026 -0.429 1.00 14.00 N ATOM 453 CA ALA A 30 4.860 3.907 -0.891 1.00 14.09 C ATOM 454 C ALA A 30 4.842 5.233 -0.105 1.00 14.06 C ATOM 455 O ALA A 30 4.161 6.145 -0.544 1.00 15.42 O ATOM 456 CB ALA A 30 3.528 3.179 -0.709 1.00 13.81 C ATOM 457 OXT ALA A 30 5.509 5.320 0.915 1.00 12.85 O ATOM 0 H ALA A 30 5.710 2.227 0.143 1.00 14.00 H new ATOM 0 HA ALA A 30 5.011 4.136 -1.946 1.00 14.09 H new ATOM 0 HB1 ALA A 30 2.714 3.821 -1.045 1.00 13.81 H new ATOM 0 HB2 ALA A 30 3.532 2.261 -1.296 1.00 13.81 H new ATOM 0 HB3 ALA A 30 3.387 2.936 0.344 1.00 13.81 H new