USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 237 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 22 LYS NZ :NH3+ 157:sc= 0.0837 (180deg=0) USER MOD Set 1.2: A 29 MET CE :methyl 174:sc= -0.976 (180deg=-1.04) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 174:sc= 1.25 (180deg=0.755) USER MOD Set 2.2: A 17 ASN : amide:sc= -4.47! C(o=-3.2!,f=-4.4!) USER MOD Set 3.1: A 6 CYS SG : rot 180:sc= 0.64 USER MOD Set 3.2: A 9 SER OG : rot -154:sc= 1.13 USER MOD Set 3.3: A 24 CYS SG : rot -160:sc= -7.01! USER MOD Set 4.1: A 1 MET CE :methyl -126:sc= -0.312 (180deg=-3.06!) USER MOD Set 4.2: A 8 SER OG : rot 180:sc= -0.0455 USER MOD Set 4.3: A 26 LYS NZ :NH3+ -164:sc= 0.0631 (180deg=0.0253) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0 (180deg=-0.0176) USER MOD Single : A 3 SER OG : rot -162:sc= 0.3 USER MOD Single : A 4 SER OG : rot 180:sc= 0 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+ -160:sc= 1.66 (180deg=0.781) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= 0.0855 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.251 4.061 5.815 1.00 16.56 N ATOM 2 CA MET A 1 -6.761 2.655 5.942 1.00 15.23 C ATOM 3 C MET A 1 -5.291 2.661 6.383 1.00 15.45 C ATOM 4 O MET A 1 -4.479 3.405 5.859 1.00 17.69 O ATOM 5 CB MET A 1 -6.888 1.939 4.594 1.00 15.35 C ATOM 6 CG MET A 1 -8.365 1.762 4.234 1.00 14.66 C ATOM 7 SD MET A 1 -8.533 0.454 2.993 1.00 14.47 S ATOM 8 CE MET A 1 -7.807 1.357 1.602 1.00 16.93 C ATOM 0 H1 MET A 1 -8.275 4.057 5.633 1.00 16.56 H new ATOM 0 H2 MET A 1 -7.059 4.577 6.697 1.00 16.56 H new ATOM 0 H3 MET A 1 -6.761 4.530 5.026 1.00 16.56 H new ATOM 0 HA MET A 1 -7.361 2.131 6.686 1.00 15.23 H new ATOM 0 HB2 MET A 1 -6.382 2.514 3.818 1.00 15.35 H new ATOM 0 HB3 MET A 1 -6.397 0.967 4.641 1.00 15.35 H new ATOM 0 HG2 MET A 1 -8.939 1.508 5.125 1.00 14.66 H new ATOM 0 HG3 MET A 1 -8.771 2.697 3.849 1.00 14.66 H new ATOM 0 HE1 MET A 1 -8.501 1.350 0.761 1.00 16.93 H new ATOM 0 HE2 MET A 1 -7.609 2.387 1.900 1.00 16.93 H new ATOM 0 HE3 MET A 1 -6.873 0.879 1.306 1.00 16.93 H new ATOM 20 N ILE A 2 -4.947 1.833 7.343 1.00 13.43 N ATOM 21 CA ILE A 2 -3.538 1.776 7.835 1.00 14.14 C ATOM 22 C ILE A 2 -3.107 0.314 7.958 1.00 13.77 C ATOM 23 O ILE A 2 -3.195 -0.292 9.014 1.00 15.59 O ATOM 24 CB ILE A 2 -3.440 2.477 9.198 1.00 12.89 C ATOM 25 CG1 ILE A 2 -3.862 3.946 9.058 1.00 13.78 C ATOM 26 CG2 ILE A 2 -1.998 2.414 9.706 1.00 14.04 C ATOM 27 CD1 ILE A 2 -5.292 4.122 9.572 1.00 11.81 C ATOM 0 H ILE A 2 -5.589 1.191 7.808 1.00 13.43 H new ATOM 0 HA ILE A 2 -2.879 2.285 7.131 1.00 14.14 H new ATOM 0 HB ILE A 2 -4.100 1.975 9.905 1.00 12.89 H new ATOM 0 HG12 ILE A 2 -3.182 4.585 9.621 1.00 13.78 H new ATOM 0 HG13 ILE A 2 -3.800 4.255 8.014 1.00 13.78 H new ATOM 0 HG21 ILE A 2 -1.931 2.912 10.673 1.00 14.04 H new ATOM 0 HG22 ILE A 2 -1.695 1.372 9.812 1.00 14.04 H new ATOM 0 HG23 ILE A 2 -1.340 2.913 8.995 1.00 14.04 H new ATOM 0 HD11 ILE A 2 -5.589 5.166 9.471 1.00 11.81 H new ATOM 0 HD12 ILE A 2 -5.968 3.495 8.990 1.00 11.81 H new ATOM 0 HD13 ILE A 2 -5.340 3.831 10.621 1.00 11.81 H new ATOM 39 N SER A 3 -2.625 -0.248 6.879 1.00 11.79 N ATOM 40 CA SER A 3 -2.161 -1.662 6.905 1.00 11.97 C ATOM 41 C SER A 3 -0.656 -1.682 6.638 1.00 10.48 C ATOM 42 O SER A 3 -0.168 -1.003 5.757 1.00 9.74 O ATOM 43 CB SER A 3 -2.887 -2.472 5.829 1.00 12.18 C ATOM 44 OG SER A 3 -2.861 -3.850 6.180 1.00 13.71 O ATOM 0 H SER A 3 -2.534 0.218 5.976 1.00 11.79 H new ATOM 0 HA SER A 3 -2.376 -2.105 7.878 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.917 -2.129 5.732 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.409 -2.323 4.861 1.00 12.18 H new ATOM 0 HG SER A 3 -3.064 -4.393 5.390 1.00 13.71 H new ATOM 50 N SER A 4 0.076 -2.441 7.410 1.00 10.27 N ATOM 51 CA SER A 4 1.560 -2.510 7.226 1.00 9.10 C ATOM 52 C SER A 4 1.949 -3.753 6.396 1.00 8.01 C ATOM 53 O SER A 4 3.000 -4.338 6.588 1.00 8.79 O ATOM 54 CB SER A 4 2.241 -2.558 8.601 1.00 10.35 C ATOM 55 OG SER A 4 1.748 -3.671 9.340 1.00 9.61 O ATOM 0 H SER A 4 -0.290 -3.020 8.165 1.00 10.27 H new ATOM 0 HA SER A 4 1.892 -1.623 6.686 1.00 9.10 H new ATOM 0 HB2 SER A 4 3.321 -2.639 8.480 1.00 10.35 H new ATOM 0 HB3 SER A 4 2.049 -1.633 9.145 1.00 10.35 H new ATOM 0 HG SER A 4 2.185 -3.701 10.217 1.00 9.61 H new ATOM 61 N VAL A 5 1.109 -4.139 5.464 1.00 6.59 N ATOM 62 CA VAL A 5 1.401 -5.327 4.589 1.00 6.22 C ATOM 63 C VAL A 5 0.592 -5.219 3.282 1.00 4.58 C ATOM 64 O VAL A 5 1.060 -5.578 2.218 1.00 5.38 O ATOM 65 CB VAL A 5 1.020 -6.629 5.314 1.00 8.20 C ATOM 66 CG1 VAL A 5 2.215 -7.131 6.127 1.00 9.30 C ATOM 67 CG2 VAL A 5 -0.169 -6.386 6.251 1.00 10.40 C ATOM 0 H VAL A 5 0.221 -3.677 5.268 1.00 6.59 H new ATOM 0 HA VAL A 5 2.467 -5.342 4.363 1.00 6.22 H new ATOM 0 HB VAL A 5 0.740 -7.377 4.572 1.00 8.20 H new ATOM 0 HG11 VAL A 5 1.944 -8.054 6.640 1.00 9.30 H new ATOM 0 HG12 VAL A 5 3.055 -7.321 5.459 1.00 9.30 H new ATOM 0 HG13 VAL A 5 2.498 -6.377 6.861 1.00 9.30 H new ATOM 0 HG21 VAL A 5 -0.429 -7.315 6.758 1.00 10.40 H new ATOM 0 HG22 VAL A 5 0.099 -5.632 6.991 1.00 10.40 H new ATOM 0 HG23 VAL A 5 -1.024 -6.038 5.671 1.00 10.40 H new ATOM 77 N CYS A 6 -0.620 -4.725 3.375 1.00 2.73 N ATOM 78 CA CYS A 6 -1.511 -4.567 2.192 1.00 2.27 C ATOM 79 C CYS A 6 -2.718 -3.708 2.598 1.00 1.54 C ATOM 80 O CYS A 6 -3.565 -4.134 3.364 1.00 2.69 O ATOM 81 CB CYS A 6 -1.988 -5.941 1.744 1.00 2.08 C ATOM 82 SG CYS A 6 -2.860 -5.805 0.164 1.00 4.08 S ATOM 0 H CYS A 6 -1.037 -4.416 4.253 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.975 -4.086 1.374 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -1.138 -6.616 1.643 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.648 -6.370 2.498 1.00 2.08 H new ATOM 0 HG CYS A 6 -3.262 -6.983 -0.212 1.00 4.08 H new ATOM 88 N VAL A 7 -2.793 -2.502 2.092 1.00 0.43 N ATOM 89 CA VAL A 7 -3.934 -1.595 2.440 1.00 1.43 C ATOM 90 C VAL A 7 -4.596 -1.088 1.151 1.00 0.72 C ATOM 91 O VAL A 7 -5.654 -1.556 0.771 1.00 1.14 O ATOM 92 CB VAL A 7 -3.440 -0.411 3.310 1.00 2.73 C ATOM 93 CG1 VAL A 7 -2.051 0.060 2.866 1.00 3.25 C ATOM 94 CG2 VAL A 7 -4.417 0.760 3.201 1.00 4.00 C ATOM 0 H VAL A 7 -2.109 -2.103 1.449 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.671 -2.150 3.020 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.383 -0.757 4.342 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.731 0.891 3.494 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.341 -0.761 2.961 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -2.092 0.386 1.827 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -4.063 1.588 3.815 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -4.484 1.082 2.162 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -5.401 0.446 3.548 1.00 4.00 H new ATOM 104 N SER A 8 -3.980 -0.149 0.473 1.00 0.81 N ATOM 105 CA SER A 8 -4.563 0.377 -0.795 1.00 1.64 C ATOM 106 C SER A 8 -3.886 -0.321 -1.980 1.00 0.62 C ATOM 107 O SER A 8 -3.781 0.234 -3.060 1.00 0.17 O ATOM 108 CB SER A 8 -4.333 1.889 -0.881 1.00 3.05 C ATOM 109 OG SER A 8 -5.014 2.534 0.189 1.00 1.95 O ATOM 0 H SER A 8 -3.094 0.276 0.748 1.00 0.81 H new ATOM 0 HA SER A 8 -5.635 0.182 -0.818 1.00 1.64 H new ATOM 0 HB2 SER A 8 -3.266 2.109 -0.832 1.00 3.05 H new ATOM 0 HB3 SER A 8 -4.693 2.269 -1.837 1.00 3.05 H new ATOM 0 HG SER A 8 -4.866 3.501 0.135 1.00 1.95 H new ATOM 115 N SER A 9 -3.433 -1.546 -1.784 1.00 0.50 N ATOM 116 CA SER A 9 -2.766 -2.294 -2.893 1.00 0.94 C ATOM 117 C SER A 9 -3.745 -2.389 -4.068 1.00 1.58 C ATOM 118 O SER A 9 -3.388 -2.149 -5.208 1.00 2.80 O ATOM 119 CB SER A 9 -2.371 -3.694 -2.401 1.00 1.30 C ATOM 120 OG SER A 9 -3.501 -4.560 -2.430 1.00 2.76 O ATOM 0 H SER A 9 -3.500 -2.053 -0.902 1.00 0.50 H new ATOM 0 HA SER A 9 -1.862 -1.777 -3.216 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.577 -4.098 -3.029 1.00 1.30 H new ATOM 0 HB3 SER A 9 -1.975 -3.633 -1.387 1.00 1.30 H new ATOM 0 HG SER A 9 -3.381 -5.277 -1.772 1.00 2.76 H new ATOM 126 N TYR A 10 -4.987 -2.698 -3.782 1.00 0.98 N ATOM 127 CA TYR A 10 -6.020 -2.766 -4.851 1.00 1.63 C ATOM 128 C TYR A 10 -7.413 -2.485 -4.264 1.00 0.93 C ATOM 129 O TYR A 10 -8.425 -2.841 -4.842 1.00 2.97 O ATOM 130 CB TYR A 10 -6.013 -4.138 -5.518 1.00 3.39 C ATOM 131 CG TYR A 10 -6.933 -4.079 -6.720 1.00 4.77 C ATOM 132 CD1 TYR A 10 -6.716 -3.118 -7.716 1.00 5.36 C ATOM 133 CD2 TYR A 10 -8.026 -4.949 -6.814 1.00 5.72 C ATOM 134 CE1 TYR A 10 -7.583 -3.031 -8.809 1.00 6.76 C ATOM 135 CE2 TYR A 10 -8.898 -4.859 -7.906 1.00 6.98 C ATOM 136 CZ TYR A 10 -8.676 -3.901 -8.903 1.00 7.47 C ATOM 137 OH TYR A 10 -9.537 -3.813 -9.980 1.00 8.82 O ATOM 0 H TYR A 10 -5.327 -2.907 -2.843 1.00 0.98 H new ATOM 0 HA TYR A 10 -5.786 -2.009 -5.599 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -5.002 -4.407 -5.825 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -6.349 -4.904 -4.818 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -5.877 -2.443 -7.639 1.00 5.36 H new ATOM 0 HD2 TYR A 10 -8.196 -5.688 -6.045 1.00 5.72 H new ATOM 0 HE1 TYR A 10 -7.410 -2.294 -9.579 1.00 6.76 H new ATOM 0 HE2 TYR A 10 -9.742 -5.529 -7.979 1.00 6.98 H new ATOM 0 HH TYR A 10 -10.241 -4.489 -9.892 1.00 8.82 H new ATOM 147 N ARG A 11 -7.480 -1.824 -3.136 1.00 1.11 N ATOM 148 CA ARG A 11 -8.796 -1.495 -2.532 1.00 0.46 C ATOM 149 C ARG A 11 -9.346 -0.238 -3.236 1.00 2.02 C ATOM 150 O ARG A 11 -9.746 0.724 -2.603 1.00 1.87 O ATOM 151 CB ARG A 11 -8.588 -1.235 -1.035 1.00 3.33 C ATOM 152 CG ARG A 11 -9.934 -1.063 -0.335 1.00 4.51 C ATOM 153 CD ARG A 11 -10.507 -2.434 0.036 1.00 6.54 C ATOM 154 NE ARG A 11 -11.238 -3.006 -1.131 1.00 7.25 N ATOM 155 CZ ARG A 11 -12.438 -2.581 -1.427 1.00 8.08 C ATOM 156 NH1 ARG A 11 -13.470 -3.002 -0.741 1.00 8.24 N ATOM 157 NH2 ARG A 11 -12.606 -1.734 -2.410 1.00 9.21 N ATOM 0 H ARG A 11 -6.671 -1.498 -2.608 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.508 -2.312 -2.653 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -8.041 -2.065 -0.587 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -7.981 -0.341 -0.895 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -9.813 -0.455 0.562 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -10.628 -0.533 -0.988 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -9.703 -3.105 0.338 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -11.180 -2.339 0.888 1.00 6.54 H new ATOM 0 HE ARG A 11 -10.800 -3.731 -1.700 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -13.338 -3.662 0.025 1.00 8.24 H new ATOM 0 HH12 ARG A 11 -14.406 -2.670 -0.973 1.00 8.24 H new ATOM 0 HH21 ARG A 11 -11.801 -1.406 -2.944 1.00 9.21 H new ATOM 0 HH22 ARG A 11 -13.542 -1.401 -2.642 1.00 9.21 H new ATOM 171 N GLY A 12 -9.343 -0.248 -4.557 1.00 4.37 N ATOM 172 CA GLY A 12 -9.829 0.925 -5.343 1.00 6.88 C ATOM 173 C GLY A 12 -9.110 2.194 -4.871 1.00 7.71 C ATOM 174 O GLY A 12 -9.682 3.268 -4.839 1.00 7.61 O ATOM 0 H GLY A 12 -9.019 -1.033 -5.123 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -9.646 0.765 -6.405 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -10.906 1.038 -5.219 1.00 6.88 H new ATOM 178 N ARG A 13 -7.859 2.062 -4.498 1.00 8.52 N ATOM 179 CA ARG A 13 -7.069 3.235 -4.009 1.00 9.34 C ATOM 180 C ARG A 13 -5.598 3.081 -4.423 1.00 11.09 C ATOM 181 O ARG A 13 -5.161 2.009 -4.803 1.00 11.79 O ATOM 182 CB ARG A 13 -7.157 3.298 -2.482 1.00 9.27 C ATOM 183 CG ARG A 13 -8.447 4.011 -2.072 1.00 9.50 C ATOM 184 CD ARG A 13 -8.357 4.435 -0.602 1.00 10.36 C ATOM 185 NE ARG A 13 -7.190 5.345 -0.408 1.00 12.02 N ATOM 186 CZ ARG A 13 -7.238 6.577 -0.844 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.782 7.510 -0.106 1.00 13.16 N ATOM 188 NH2 ARG A 13 -6.740 6.875 -2.016 1.00 14.39 N ATOM 0 H ARG A 13 -7.347 1.180 -4.512 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.473 4.149 -4.444 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.137 2.291 -2.065 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -6.293 3.827 -2.079 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -8.608 4.885 -2.704 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.302 3.350 -2.218 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -9.276 4.939 -0.303 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -8.254 3.556 0.034 1.00 10.36 H new ATOM 0 HE ARG A 13 -6.353 5.005 0.066 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -8.168 7.276 0.809 1.00 13.16 H new ATOM 0 HH12 ARG A 13 -7.820 8.471 -0.445 1.00 13.16 H new ATOM 0 HH21 ARG A 13 -6.314 6.147 -2.589 1.00 14.39 H new ATOM 0 HH22 ARG A 13 -6.777 7.836 -2.357 1.00 14.39 H new ATOM 202 N LYS A 14 -4.833 4.146 -4.348 1.00 11.92 N ATOM 203 CA LYS A 14 -3.391 4.072 -4.732 1.00 13.67 C ATOM 204 C LYS A 14 -2.526 4.836 -3.712 1.00 13.45 C ATOM 205 O LYS A 14 -1.479 5.363 -4.048 1.00 15.42 O ATOM 206 CB LYS A 14 -3.208 4.674 -6.131 1.00 14.71 C ATOM 207 CG LYS A 14 -3.679 3.672 -7.191 1.00 16.03 C ATOM 208 CD LYS A 14 -2.676 2.518 -7.293 1.00 16.26 C ATOM 209 CE LYS A 14 -3.358 1.298 -7.919 1.00 16.00 C ATOM 210 NZ LYS A 14 -3.863 0.398 -6.844 1.00 13.20 N ATOM 0 H LYS A 14 -5.149 5.064 -4.036 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.075 3.029 -4.740 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -3.775 5.601 -6.216 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -2.160 4.926 -6.295 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -4.665 3.288 -6.929 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -3.776 4.168 -8.157 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -1.820 2.819 -7.898 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -2.294 2.266 -6.304 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -4.183 1.617 -8.556 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -2.653 0.762 -8.554 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -4.413 -0.376 -7.269 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -3.059 0.002 -6.316 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -4.470 0.939 -6.195 1.00 13.20 H new ATOM 224 N SER A 15 -2.944 4.882 -2.464 1.00 11.05 N ATOM 225 CA SER A 15 -2.138 5.592 -1.421 1.00 10.62 C ATOM 226 C SER A 15 -1.171 4.585 -0.789 1.00 8.99 C ATOM 227 O SER A 15 0.022 4.626 -1.029 1.00 9.61 O ATOM 228 CB SER A 15 -3.070 6.172 -0.351 1.00 9.94 C ATOM 229 OG SER A 15 -3.853 7.213 -0.922 1.00 9.34 O ATOM 0 H SER A 15 -3.808 4.458 -2.127 1.00 11.05 H new ATOM 0 HA SER A 15 -1.577 6.411 -1.871 1.00 10.62 H new ATOM 0 HB2 SER A 15 -3.718 5.390 0.046 1.00 9.94 H new ATOM 0 HB3 SER A 15 -2.487 6.557 0.485 1.00 9.94 H new ATOM 0 HG SER A 15 -4.451 7.584 -0.240 1.00 9.34 H new ATOM 235 N GLY A 16 -1.687 3.660 -0.011 1.00 7.36 N ATOM 236 CA GLY A 16 -0.824 2.616 0.613 1.00 6.69 C ATOM 237 C GLY A 16 -0.660 1.486 -0.398 1.00 8.51 C ATOM 238 O GLY A 16 -1.382 0.508 -0.365 1.00 8.11 O ATOM 0 H GLY A 16 -2.678 3.587 0.217 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.147 3.033 0.882 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.277 2.244 1.532 1.00 6.69 H new ATOM 242 N ASN A 17 0.269 1.633 -1.316 1.00 10.79 N ATOM 243 CA ASN A 17 0.482 0.590 -2.362 1.00 12.84 C ATOM 244 C ASN A 17 1.625 1.015 -3.299 1.00 15.35 C ATOM 245 O ASN A 17 1.392 1.556 -4.368 1.00 16.56 O ATOM 246 CB ASN A 17 -0.818 0.421 -3.170 1.00 12.58 C ATOM 247 CG ASN A 17 -0.576 -0.386 -4.448 1.00 14.66 C ATOM 248 OD1 ASN A 17 -1.193 -0.130 -5.462 1.00 15.07 O ATOM 249 ND2 ASN A 17 0.295 -1.351 -4.453 1.00 16.19 N ATOM 0 H ASN A 17 0.891 2.439 -1.382 1.00 10.79 H new ATOM 0 HA ASN A 17 0.748 -0.355 -1.889 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.567 -0.080 -2.557 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -1.220 1.401 -3.427 1.00 12.58 H new ATOM 0 HD21 ASN A 17 0.457 -1.888 -5.305 1.00 16.19 H new ATOM 0 HD22 ASN A 17 0.817 -1.571 -3.605 1.00 16.19 H new ATOM 256 N LYS A 18 2.859 0.759 -2.923 1.00 16.39 N ATOM 257 CA LYS A 18 3.998 1.131 -3.835 1.00 18.95 C ATOM 258 C LYS A 18 4.002 0.151 -5.044 1.00 19.51 C ATOM 259 O LYS A 18 3.106 -0.672 -5.147 1.00 20.07 O ATOM 260 CB LYS A 18 5.320 1.103 -3.041 1.00 20.14 C ATOM 261 CG LYS A 18 5.427 -0.146 -2.157 1.00 20.40 C ATOM 262 CD LYS A 18 5.441 -1.412 -3.014 1.00 22.57 C ATOM 263 CE LYS A 18 4.098 -2.135 -2.875 1.00 21.37 C ATOM 264 NZ LYS A 18 4.099 -3.404 -3.652 1.00 22.83 N ATOM 0 H LYS A 18 3.126 0.318 -2.043 1.00 16.39 H new ATOM 0 HA LYS A 18 3.881 2.143 -4.223 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.161 1.131 -3.734 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.390 1.996 -2.419 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.335 -0.097 -1.557 1.00 20.40 H new ATOM 0 HG3 LYS A 18 4.588 -0.180 -1.463 1.00 20.40 H new ATOM 0 HD2 LYS A 18 5.622 -1.156 -4.058 1.00 22.57 H new ATOM 0 HD3 LYS A 18 6.254 -2.068 -2.701 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.901 -2.347 -1.824 1.00 21.37 H new ATOM 0 HE3 LYS A 18 3.294 -1.489 -3.226 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 3.119 -3.703 -3.830 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 4.586 -3.255 -4.559 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 4.593 -4.142 -3.111 1.00 22.83 H new ATOM 278 N PRO A 19 4.976 0.262 -5.942 1.00 19.41 N ATOM 279 CA PRO A 19 4.940 -0.680 -7.101 1.00 19.96 C ATOM 280 C PRO A 19 5.012 -2.124 -6.629 1.00 19.83 C ATOM 281 O PRO A 19 5.538 -2.377 -5.572 1.00 18.59 O ATOM 282 CB PRO A 19 6.187 -0.366 -7.920 1.00 20.27 C ATOM 283 CG PRO A 19 7.163 0.342 -6.969 1.00 19.88 C ATOM 284 CD PRO A 19 6.345 0.820 -5.761 1.00 19.35 C ATOM 0 HA PRO A 19 4.018 -0.563 -7.670 1.00 19.96 H new ATOM 0 HB2 PRO A 19 6.628 -1.278 -8.321 1.00 20.27 H new ATOM 0 HB3 PRO A 19 5.943 0.270 -8.771 1.00 20.27 H new ATOM 0 HG2 PRO A 19 7.955 -0.337 -6.654 1.00 19.88 H new ATOM 0 HG3 PRO A 19 7.644 1.184 -7.467 1.00 19.88 H new ATOM 0 HD2 PRO A 19 6.788 0.471 -4.828 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.319 1.909 -5.714 1.00 19.35 H new ATOM 292 N PRO A 20 4.509 -3.030 -7.445 1.00 21.18 N ATOM 293 CA PRO A 20 4.591 -4.456 -7.049 1.00 20.98 C ATOM 294 C PRO A 20 6.067 -4.816 -6.891 1.00 18.28 C ATOM 295 O PRO A 20 6.719 -5.302 -7.800 1.00 16.59 O ATOM 296 CB PRO A 20 3.972 -5.226 -8.197 1.00 23.41 C ATOM 297 CG PRO A 20 4.087 -4.311 -9.428 1.00 24.39 C ATOM 298 CD PRO A 20 4.258 -2.878 -8.899 1.00 23.26 C ATOM 0 HA PRO A 20 4.080 -4.678 -6.112 1.00 20.98 H new ATOM 0 HB2 PRO A 20 4.493 -6.169 -8.361 1.00 23.41 H new ATOM 0 HB3 PRO A 20 2.931 -5.470 -7.987 1.00 23.41 H new ATOM 0 HG2 PRO A 20 4.937 -4.599 -10.046 1.00 24.39 H new ATOM 0 HG3 PRO A 20 3.197 -4.389 -10.053 1.00 24.39 H new ATOM 0 HD2 PRO A 20 5.089 -2.372 -9.392 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.366 -2.280 -9.085 1.00 23.26 H new ATOM 306 N SER A 21 6.591 -4.512 -5.749 1.00 18.11 N ATOM 307 CA SER A 21 8.031 -4.742 -5.473 1.00 15.85 C ATOM 308 C SER A 21 8.234 -5.047 -3.978 1.00 16.18 C ATOM 309 O SER A 21 8.774 -6.073 -3.609 1.00 16.50 O ATOM 310 CB SER A 21 8.808 -3.474 -5.836 1.00 15.63 C ATOM 311 OG SER A 21 10.167 -3.808 -6.086 1.00 13.91 O ATOM 0 H SER A 21 6.071 -4.103 -4.973 1.00 18.11 H new ATOM 0 HA SER A 21 8.387 -5.587 -6.063 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.369 -3.005 -6.717 1.00 15.63 H new ATOM 0 HB3 SER A 21 8.744 -2.750 -5.024 1.00 15.63 H new ATOM 0 HG SER A 21 10.665 -2.997 -6.320 1.00 13.91 H new ATOM 317 N LYS A 22 7.807 -4.136 -3.128 1.00 16.29 N ATOM 318 CA LYS A 22 7.961 -4.306 -1.646 1.00 17.01 C ATOM 319 C LYS A 22 6.584 -4.214 -0.971 1.00 15.58 C ATOM 320 O LYS A 22 5.566 -4.495 -1.581 1.00 16.06 O ATOM 321 CB LYS A 22 8.881 -3.184 -1.130 1.00 18.60 C ATOM 322 CG LYS A 22 10.337 -3.519 -1.466 1.00 20.16 C ATOM 323 CD LYS A 22 10.963 -4.309 -0.312 1.00 21.85 C ATOM 324 CE LYS A 22 12.418 -3.876 -0.122 1.00 22.17 C ATOM 325 NZ LYS A 22 12.471 -2.638 0.708 1.00 23.00 N ATOM 0 H LYS A 22 7.351 -3.267 -3.407 1.00 16.29 H new ATOM 0 HA LYS A 22 8.394 -5.279 -1.415 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.602 -2.233 -1.584 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.763 -3.070 -0.052 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.384 -4.102 -2.386 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.901 -2.602 -1.640 1.00 20.16 H new ATOM 0 HD2 LYS A 22 10.400 -4.139 0.606 1.00 21.85 H new ATOM 0 HD3 LYS A 22 10.916 -5.378 -0.522 1.00 21.85 H new ATOM 0 HE2 LYS A 22 12.984 -4.673 0.360 1.00 22.17 H new ATOM 0 HE3 LYS A 22 12.883 -3.696 -1.091 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 13.406 -2.561 1.157 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 12.308 -1.808 0.104 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 11.736 -2.681 1.443 1.00 23.00 H new ATOM 339 N THR A 23 6.546 -3.828 0.283 1.00 14.20 N ATOM 340 CA THR A 23 5.249 -3.706 1.017 1.00 12.95 C ATOM 341 C THR A 23 4.351 -2.711 0.292 1.00 11.55 C ATOM 342 O THR A 23 4.796 -1.640 -0.062 1.00 10.67 O ATOM 343 CB THR A 23 5.505 -3.168 2.425 1.00 14.62 C ATOM 344 OG1 THR A 23 6.803 -2.585 2.503 1.00 13.95 O ATOM 345 CG2 THR A 23 5.403 -4.322 3.426 1.00 15.97 C ATOM 0 H THR A 23 7.370 -3.590 0.834 1.00 14.20 H new ATOM 0 HA THR A 23 4.776 -4.687 1.066 1.00 12.95 H new ATOM 0 HB THR A 23 4.763 -2.404 2.658 1.00 14.62 H new ATOM 0 HG1 THR A 23 7.017 -2.388 3.439 1.00 13.95 H new ATOM 0 HG21 THR A 23 5.584 -3.947 4.433 1.00 15.97 H new ATOM 0 HG22 THR A 23 4.406 -4.760 3.376 1.00 15.97 H new ATOM 0 HG23 THR A 23 6.146 -5.082 3.182 1.00 15.97 H new ATOM 353 N CYS A 24 3.089 -3.032 0.087 1.00 11.70 N ATOM 354 CA CYS A 24 2.194 -2.072 -0.612 1.00 10.62 C ATOM 355 C CYS A 24 1.511 -1.196 0.431 1.00 10.02 C ATOM 356 O CYS A 24 0.301 -1.122 0.509 1.00 10.05 O ATOM 357 CB CYS A 24 1.191 -2.860 -1.457 1.00 11.86 C ATOM 358 SG CYS A 24 0.287 -4.032 -0.418 1.00 11.05 S ATOM 0 H CYS A 24 2.653 -3.909 0.373 1.00 11.70 H new ATOM 0 HA CYS A 24 2.753 -1.420 -1.283 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.493 -2.176 -1.939 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.713 -3.394 -2.251 1.00 11.86 H new ATOM 0 HG CYS A 24 -0.233 -4.962 -1.163 1.00 11.05 H new ATOM 364 N LEU A 25 2.313 -0.537 1.241 1.00 9.49 N ATOM 365 CA LEU A 25 1.784 0.345 2.319 1.00 8.87 C ATOM 366 C LEU A 25 2.583 1.665 2.336 1.00 8.32 C ATOM 367 O LEU A 25 3.752 1.695 1.991 1.00 6.35 O ATOM 368 CB LEU A 25 1.938 -0.355 3.690 1.00 8.74 C ATOM 369 CG LEU A 25 1.454 -1.814 3.674 1.00 6.87 C ATOM 370 CD1 LEU A 25 0.095 -1.928 2.996 1.00 7.07 C ATOM 371 CD2 LEU A 25 2.467 -2.703 2.955 1.00 5.30 C ATOM 0 H LEU A 25 3.331 -0.579 1.193 1.00 9.49 H new ATOM 0 HA LEU A 25 0.730 0.550 2.131 1.00 8.87 H new ATOM 0 HB2 LEU A 25 2.985 -0.328 3.990 1.00 8.74 H new ATOM 0 HB3 LEU A 25 1.377 0.201 4.441 1.00 8.74 H new ATOM 0 HG LEU A 25 1.356 -2.147 4.707 1.00 6.87 H new ATOM 0 HD11 LEU A 25 -0.226 -2.970 2.997 1.00 7.07 H new ATOM 0 HD12 LEU A 25 -0.633 -1.323 3.537 1.00 7.07 H new ATOM 0 HD13 LEU A 25 0.170 -1.573 1.968 1.00 7.07 H new ATOM 0 HD21 LEU A 25 2.110 -3.733 2.952 1.00 5.30 H new ATOM 0 HD22 LEU A 25 2.589 -2.358 1.928 1.00 5.30 H new ATOM 0 HD23 LEU A 25 3.426 -2.653 3.471 1.00 5.30 H new ATOM 383 N LYS A 26 1.956 2.752 2.742 1.00 10.10 N ATOM 384 CA LYS A 26 2.662 4.089 2.792 1.00 9.75 C ATOM 385 C LYS A 26 3.890 4.020 3.723 1.00 11.17 C ATOM 386 O LYS A 26 4.806 4.816 3.626 1.00 11.02 O ATOM 387 CB LYS A 26 1.703 5.163 3.324 1.00 10.74 C ATOM 388 CG LYS A 26 0.412 5.180 2.498 1.00 11.66 C ATOM 389 CD LYS A 26 -0.741 4.616 3.336 1.00 9.68 C ATOM 390 CE LYS A 26 -2.072 5.168 2.822 1.00 10.77 C ATOM 391 NZ LYS A 26 -3.141 4.141 2.992 1.00 9.25 N ATOM 0 H LYS A 26 0.982 2.774 3.043 1.00 10.10 H new ATOM 0 HA LYS A 26 2.987 4.341 1.783 1.00 9.75 H new ATOM 0 HB2 LYS A 26 1.471 4.966 4.371 1.00 10.74 H new ATOM 0 HB3 LYS A 26 2.182 6.141 3.282 1.00 10.74 H new ATOM 0 HG2 LYS A 26 0.183 6.198 2.184 1.00 11.66 H new ATOM 0 HG3 LYS A 26 0.540 4.588 1.592 1.00 11.66 H new ATOM 0 HD2 LYS A 26 -0.743 3.527 3.283 1.00 9.68 H new ATOM 0 HD3 LYS A 26 -0.606 4.883 4.384 1.00 9.68 H new ATOM 0 HE2 LYS A 26 -2.335 6.075 3.367 1.00 10.77 H new ATOM 0 HE3 LYS A 26 -1.982 5.442 1.771 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 -3.964 4.398 2.411 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 -2.781 3.212 2.692 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 -3.424 4.096 3.992 1.00 9.25 H new ATOM 405 N GLU A 27 3.883 3.084 4.632 1.00 12.78 N ATOM 406 CA GLU A 27 4.993 2.909 5.622 1.00 14.52 C ATOM 407 C GLU A 27 6.362 2.690 4.946 1.00 14.45 C ATOM 408 O GLU A 27 7.376 3.103 5.480 1.00 14.05 O ATOM 409 CB GLU A 27 4.677 1.672 6.470 1.00 16.35 C ATOM 410 CG GLU A 27 4.369 0.477 5.544 1.00 16.34 C ATOM 411 CD GLU A 27 5.142 -0.760 6.011 1.00 18.11 C ATOM 412 OE1 GLU A 27 6.343 -0.803 5.796 1.00 17.53 O ATOM 413 OE2 GLU A 27 4.520 -1.648 6.570 1.00 20.06 O ATOM 0 H GLU A 27 3.127 2.407 4.735 1.00 12.78 H new ATOM 0 HA GLU A 27 5.058 3.819 6.219 1.00 14.52 H new ATOM 0 HB2 GLU A 27 5.522 1.436 7.117 1.00 16.35 H new ATOM 0 HB3 GLU A 27 3.825 1.871 7.119 1.00 16.35 H new ATOM 0 HG2 GLU A 27 3.299 0.270 5.547 1.00 16.34 H new ATOM 0 HG3 GLU A 27 4.643 0.721 4.518 1.00 16.34 H new ATOM 420 N GLU A 28 6.416 2.024 3.811 1.00 14.88 N ATOM 421 CA GLU A 28 7.743 1.769 3.166 1.00 14.83 C ATOM 422 C GLU A 28 7.830 2.464 1.794 1.00 14.80 C ATOM 423 O GLU A 28 7.831 3.681 1.723 1.00 15.54 O ATOM 424 CB GLU A 28 7.950 0.253 3.037 1.00 15.38 C ATOM 425 CG GLU A 28 9.441 -0.049 2.843 1.00 15.18 C ATOM 426 CD GLU A 28 9.620 -1.125 1.769 1.00 14.07 C ATOM 427 OE1 GLU A 28 9.722 -0.766 0.608 1.00 13.59 O ATOM 428 OE2 GLU A 28 9.656 -2.292 2.127 1.00 14.28 O ATOM 0 H GLU A 28 5.608 1.652 3.312 1.00 14.88 H new ATOM 0 HA GLU A 28 8.536 2.186 3.787 1.00 14.83 H new ATOM 0 HB2 GLU A 28 7.580 -0.252 3.929 1.00 15.38 H new ATOM 0 HB3 GLU A 28 7.378 -0.132 2.193 1.00 15.38 H new ATOM 0 HG2 GLU A 28 9.970 0.859 2.552 1.00 15.18 H new ATOM 0 HG3 GLU A 28 9.878 -0.385 3.783 1.00 15.18 H new ATOM 435 N MET A 29 7.934 1.717 0.708 1.00 14.26 N ATOM 436 CA MET A 29 8.056 2.355 -0.638 1.00 14.34 C ATOM 437 C MET A 29 6.801 3.172 -0.985 1.00 14.48 C ATOM 438 O MET A 29 6.889 4.140 -1.720 1.00 15.04 O ATOM 439 CB MET A 29 8.276 1.271 -1.699 1.00 14.09 C ATOM 440 CG MET A 29 9.750 1.246 -2.108 1.00 14.16 C ATOM 441 SD MET A 29 10.059 -0.191 -3.164 1.00 14.07 S ATOM 442 CE MET A 29 11.784 -0.455 -2.689 1.00 14.17 C ATOM 0 H MET A 29 7.939 0.697 0.704 1.00 14.26 H new ATOM 0 HA MET A 29 8.908 3.035 -0.618 1.00 14.34 H new ATOM 0 HB2 MET A 29 7.980 0.298 -1.306 1.00 14.09 H new ATOM 0 HB3 MET A 29 7.650 1.467 -2.569 1.00 14.09 H new ATOM 0 HG2 MET A 29 10.007 2.163 -2.639 1.00 14.16 H new ATOM 0 HG3 MET A 29 10.384 1.203 -1.222 1.00 14.16 H new ATOM 0 HE1 MET A 29 12.152 -1.372 -3.149 1.00 14.17 H new ATOM 0 HE2 MET A 29 12.387 0.388 -3.027 1.00 14.17 H new ATOM 0 HE3 MET A 29 11.854 -0.540 -1.605 1.00 14.17 H new ATOM 452 N ALA A 30 5.637 2.806 -0.481 1.00 14.00 N ATOM 453 CA ALA A 30 4.407 3.594 -0.821 1.00 14.09 C ATOM 454 C ALA A 30 4.338 4.890 0.013 1.00 14.06 C ATOM 455 O ALA A 30 3.450 5.687 -0.245 1.00 15.42 O ATOM 456 CB ALA A 30 3.166 2.739 -0.560 1.00 13.81 C ATOM 457 OXT ALA A 30 5.173 5.070 0.889 1.00 12.85 O ATOM 0 H ALA A 30 5.491 2.010 0.140 1.00 14.00 H new ATOM 0 HA ALA A 30 4.447 3.869 -1.875 1.00 14.09 H new ATOM 0 HB1 ALA A 30 2.272 3.311 -0.807 1.00 13.81 H new ATOM 0 HB2 ALA A 30 3.205 1.842 -1.178 1.00 13.81 H new ATOM 0 HB3 ALA A 30 3.135 2.454 0.492 1.00 13.81 H new TER 463 ALA A 30