USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot 77:sc= 1.19 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -109:sc= 1.17 (180deg=0.0037) USER MOD Set 1.3: A 10 TYR OH : rot 14:sc= 0.58 USER MOD Set 1.4: A 21 ASN : amide:sc= 0.105 X(o=3,f=3) USER MOD Set 2.1: A 1 VAL N :NH3+ -150:sc= 0.11 (180deg=-0.812) USER MOD Set 2.2: A 28 SER OG : rot 10:sc= 0.164! USER MOD Single : A 2 SER OG : rot 41:sc= 0.482 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.0368 (180deg=-0.287) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.683 F(o=-1.7,f=-0.68) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -110:sc= -2.33! (180deg=-4.36!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0539) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.295 -0.209 -0.739 1.00 1.00 N ATOM 2 CA VAL A 1 2.585 0.436 -1.094 1.00 1.00 C ATOM 3 C VAL A 1 3.611 -0.673 -1.339 1.00 1.00 C ATOM 4 O VAL A 1 4.575 -0.820 -0.608 1.00 1.00 O ATOM 5 CB VAL A 1 3.044 1.371 0.065 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.319 2.156 -0.318 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.928 2.392 0.390 1.00 1.00 C ATOM 0 H1 VAL A 1 0.508 0.394 -1.052 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.230 -1.135 -1.207 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.243 -0.338 0.292 1.00 1.00 H new ATOM 0 HA VAL A 1 2.480 1.046 -1.991 1.00 1.00 H new ATOM 0 HB VAL A 1 3.255 0.742 0.930 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.613 2.799 0.511 1.00 1.00 H new ATOM 0 HG12 VAL A 1 5.125 1.456 -0.538 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.119 2.768 -1.198 1.00 1.00 H new ATOM 0 HG21 VAL A 1 2.255 3.043 1.201 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.716 2.993 -0.494 1.00 1.00 H new ATOM 0 HG23 VAL A 1 1.026 1.861 0.693 1.00 1.00 H new ATOM 19 N SER A 2 3.344 -1.439 -2.371 1.00 1.00 N ATOM 20 CA SER A 2 4.226 -2.586 -2.768 1.00 1.00 C ATOM 21 C SER A 2 5.708 -2.259 -2.618 1.00 1.00 C ATOM 22 O SER A 2 6.200 -1.328 -3.222 1.00 1.00 O ATOM 23 CB SER A 2 3.901 -2.966 -4.232 1.00 1.00 C ATOM 24 OG SER A 2 4.081 -1.776 -4.991 1.00 1.00 O ATOM 0 H SER A 2 2.529 -1.313 -2.971 1.00 1.00 H new ATOM 0 HA SER A 2 4.027 -3.425 -2.101 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.560 -3.759 -4.586 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.880 -3.337 -4.322 1.00 1.00 H new ATOM 0 HG SER A 2 4.876 -1.301 -4.671 1.00 1.00 H new ATOM 30 N CYS A 3 6.360 -3.051 -1.805 1.00 1.00 N ATOM 31 CA CYS A 3 7.829 -2.827 -1.571 1.00 1.00 C ATOM 32 C CYS A 3 8.629 -4.074 -1.973 1.00 1.00 C ATOM 33 O CYS A 3 8.080 -4.968 -2.586 1.00 1.00 O ATOM 34 CB CYS A 3 7.991 -2.494 -0.090 1.00 1.00 C ATOM 35 SG CYS A 3 7.202 -3.703 0.968 1.00 1.00 S ATOM 0 H CYS A 3 5.950 -3.835 -1.297 1.00 1.00 H new ATOM 0 HA CYS A 3 8.214 -2.009 -2.180 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.052 -2.438 0.154 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.567 -1.510 0.107 1.00 1.00 H new ATOM 40 N THR A 4 9.897 -4.107 -1.631 1.00 1.00 N ATOM 41 CA THR A 4 10.741 -5.294 -1.994 1.00 1.00 C ATOM 42 C THR A 4 11.285 -6.021 -0.760 1.00 1.00 C ATOM 43 O THR A 4 11.227 -7.234 -0.684 1.00 1.00 O ATOM 44 CB THR A 4 11.906 -4.796 -2.879 1.00 1.00 C ATOM 45 OG1 THR A 4 11.288 -4.149 -3.985 1.00 1.00 O ATOM 46 CG2 THR A 4 12.676 -5.969 -3.516 1.00 1.00 C ATOM 0 H THR A 4 10.382 -3.369 -1.120 1.00 1.00 H new ATOM 0 HA THR A 4 10.124 -6.015 -2.530 1.00 1.00 H new ATOM 0 HB THR A 4 12.577 -4.183 -2.277 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.978 -3.805 -4.590 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.488 -5.580 -4.131 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.088 -6.603 -2.731 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.998 -6.554 -4.137 1.00 1.00 H new ATOM 54 N GLY A 5 11.796 -5.256 0.153 1.00 1.00 N ATOM 55 CA GLY A 5 12.364 -5.841 1.406 1.00 1.00 C ATOM 56 C GLY A 5 12.424 -4.817 2.546 1.00 1.00 C ATOM 57 O GLY A 5 11.945 -3.705 2.425 1.00 1.00 O ATOM 0 H GLY A 5 11.849 -4.239 0.091 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.757 -6.692 1.715 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.366 -6.220 1.207 1.00 1.00 H new ATOM 61 N SER A 6 13.017 -5.247 3.635 1.00 1.00 N ATOM 62 CA SER A 6 13.166 -4.366 4.837 1.00 1.00 C ATOM 63 C SER A 6 13.911 -3.107 4.364 1.00 1.00 C ATOM 64 O SER A 6 13.455 -1.995 4.551 1.00 1.00 O ATOM 65 CB SER A 6 13.980 -5.126 5.903 1.00 1.00 C ATOM 66 OG SER A 6 14.191 -4.181 6.944 1.00 1.00 O ATOM 0 H SER A 6 13.409 -6.183 3.743 1.00 1.00 H new ATOM 0 HA SER A 6 12.207 -4.091 5.277 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.438 -5.999 6.266 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.926 -5.484 5.497 1.00 1.00 H new ATOM 0 HG SER A 6 13.369 -4.084 7.469 1.00 1.00 H new ATOM 72 N LYS A 7 15.044 -3.354 3.756 1.00 1.00 N ATOM 73 CA LYS A 7 15.925 -2.273 3.210 1.00 1.00 C ATOM 74 C LYS A 7 15.119 -1.326 2.302 1.00 1.00 C ATOM 75 O LYS A 7 15.399 -0.146 2.228 1.00 1.00 O ATOM 76 CB LYS A 7 17.068 -2.911 2.401 1.00 1.00 C ATOM 77 CG LYS A 7 17.819 -4.048 3.163 1.00 1.00 C ATOM 78 CD LYS A 7 18.495 -3.595 4.491 1.00 1.00 C ATOM 79 CE LYS A 7 17.510 -3.602 5.686 1.00 1.00 C ATOM 80 NZ LYS A 7 18.264 -3.359 6.948 1.00 1.00 N ATOM 0 H LYS A 7 15.408 -4.296 3.610 1.00 1.00 H new ATOM 0 HA LYS A 7 16.333 -1.696 4.040 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.663 -3.314 1.473 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.783 -2.136 2.127 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.113 -4.849 3.384 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.581 -4.467 2.506 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.335 -4.254 4.712 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.902 -2.592 4.365 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.750 -2.833 5.550 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.990 -4.559 5.738 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.295 -4.235 7.508 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.233 -3.058 6.721 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.790 -2.614 7.497 1.00 1.00 H new ATOM 94 N ASP A 8 14.137 -1.882 1.635 1.00 1.00 N ATOM 95 CA ASP A 8 13.274 -1.073 0.718 1.00 1.00 C ATOM 96 C ASP A 8 12.425 -0.159 1.608 1.00 1.00 C ATOM 97 O ASP A 8 12.298 1.009 1.351 1.00 1.00 O ATOM 98 CB ASP A 8 12.378 -2.022 -0.080 1.00 1.00 C ATOM 99 CG ASP A 8 11.776 -1.295 -1.294 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.553 -0.992 -2.184 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.577 -1.077 -1.267 1.00 1.00 O ATOM 0 H ASP A 8 13.894 -2.871 1.687 1.00 1.00 H new ATOM 0 HA ASP A 8 13.863 -0.483 0.016 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.956 -2.884 -0.414 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.580 -2.401 0.558 1.00 1.00 H new ATOM 106 N CYS A 9 11.876 -0.761 2.635 1.00 1.00 N ATOM 107 CA CYS A 9 11.017 -0.014 3.610 1.00 1.00 C ATOM 108 C CYS A 9 11.790 1.034 4.421 1.00 1.00 C ATOM 109 O CYS A 9 11.173 1.866 5.056 1.00 1.00 O ATOM 110 CB CYS A 9 10.381 -0.991 4.598 1.00 1.00 C ATOM 111 SG CYS A 9 9.001 -2.043 4.094 1.00 1.00 S ATOM 0 H CYS A 9 11.988 -1.753 2.843 1.00 1.00 H new ATOM 0 HA CYS A 9 10.266 0.503 3.013 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.174 -1.650 4.953 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.044 -0.407 5.454 1.00 1.00 H new ATOM 116 N TYR A 10 13.101 0.992 4.383 1.00 1.00 N ATOM 117 CA TYR A 10 13.937 1.985 5.141 1.00 1.00 C ATOM 118 C TYR A 10 13.833 3.415 4.602 1.00 1.00 C ATOM 119 O TYR A 10 13.882 4.354 5.371 1.00 1.00 O ATOM 120 CB TYR A 10 15.395 1.531 5.089 1.00 1.00 C ATOM 121 CG TYR A 10 15.718 0.555 6.243 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.816 -0.385 6.684 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.949 0.631 6.868 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.138 -1.236 7.719 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.271 -0.207 7.903 1.00 1.00 C ATOM 126 CZ TYR A 10 16.369 -1.153 8.336 1.00 1.00 C ATOM 127 OH TYR A 10 16.698 -2.004 9.373 1.00 1.00 O ATOM 0 H TYR A 10 13.636 0.304 3.853 1.00 1.00 H new ATOM 0 HA TYR A 10 13.558 2.013 6.163 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.594 1.047 4.133 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.051 2.399 5.149 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.846 -0.457 6.215 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.669 1.364 6.535 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.421 -1.973 8.049 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.236 -0.125 8.381 1.00 1.00 H new ATOM 0 HH TYR A 10 16.055 -2.743 9.406 1.00 1.00 H new ATOM 137 N ALA A 11 13.696 3.550 3.309 1.00 1.00 N ATOM 138 CA ALA A 11 13.587 4.914 2.704 1.00 1.00 C ATOM 139 C ALA A 11 12.269 5.618 3.124 1.00 1.00 C ATOM 140 O ALA A 11 12.325 6.758 3.548 1.00 1.00 O ATOM 141 CB ALA A 11 13.662 4.777 1.168 1.00 1.00 C ATOM 0 H ALA A 11 13.655 2.777 2.645 1.00 1.00 H new ATOM 0 HA ALA A 11 14.409 5.532 3.065 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.584 5.763 0.711 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.612 4.322 0.889 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.843 4.149 0.818 1.00 1.00 H new ATOM 147 N PRO A 12 11.128 4.956 3.023 1.00 1.00 N ATOM 148 CA PRO A 12 9.811 5.547 3.386 1.00 1.00 C ATOM 149 C PRO A 12 9.830 5.632 4.907 1.00 1.00 C ATOM 150 O PRO A 12 9.434 6.633 5.462 1.00 1.00 O ATOM 151 CB PRO A 12 8.779 4.574 2.825 1.00 1.00 C ATOM 152 CG PRO A 12 9.498 3.235 3.007 1.00 1.00 C ATOM 153 CD PRO A 12 10.948 3.554 2.566 1.00 1.00 C ATOM 0 HA PRO A 12 9.587 6.539 2.994 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.837 4.613 3.373 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.548 4.778 1.779 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.457 2.892 4.041 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.053 2.452 2.394 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.669 2.881 3.030 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.073 3.461 1.487 1.00 1.00 H new ATOM 161 N CYS A 13 10.279 4.564 5.523 1.00 1.00 N ATOM 162 CA CYS A 13 10.371 4.515 7.033 1.00 1.00 C ATOM 163 C CYS A 13 10.990 5.805 7.584 1.00 1.00 C ATOM 164 O CYS A 13 10.417 6.533 8.374 1.00 1.00 O ATOM 165 CB CYS A 13 11.244 3.328 7.421 1.00 1.00 C ATOM 166 SG CYS A 13 12.094 3.235 9.016 1.00 1.00 S ATOM 0 H CYS A 13 10.589 3.716 5.049 1.00 1.00 H new ATOM 0 HA CYS A 13 9.370 4.412 7.452 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.616 2.440 7.349 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.011 3.239 6.652 1.00 1.00 H new ATOM 171 N ARG A 14 12.186 5.989 7.095 1.00 1.00 N ATOM 172 CA ARG A 14 13.031 7.165 7.447 1.00 1.00 C ATOM 173 C ARG A 14 12.302 8.467 7.106 1.00 1.00 C ATOM 174 O ARG A 14 12.043 9.279 7.973 1.00 1.00 O ATOM 175 CB ARG A 14 14.337 7.050 6.681 1.00 1.00 C ATOM 176 CG ARG A 14 15.278 8.156 6.984 1.00 1.00 C ATOM 177 CD ARG A 14 16.600 7.960 6.223 1.00 1.00 C ATOM 178 NE ARG A 14 17.503 9.099 6.566 1.00 1.00 N ATOM 179 CZ ARG A 14 18.655 8.871 7.135 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.700 8.726 8.431 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.722 8.797 6.389 1.00 1.00 N ATOM 0 H ARG A 14 12.628 5.345 6.439 1.00 1.00 H new ATOM 0 HA ARG A 14 13.235 7.181 8.518 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.812 6.099 6.921 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.127 7.040 5.612 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.829 9.110 6.706 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.471 8.194 8.056 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.061 7.012 6.498 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.420 7.927 5.149 1.00 1.00 H new ATOM 0 HE ARG A 14 17.219 10.056 6.355 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.844 8.791 8.982 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.591 8.547 8.894 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.647 8.917 5.379 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.631 8.619 6.816 1.00 1.00 H new ATOM 195 N LYS A 15 12.000 8.602 5.839 1.00 1.00 N ATOM 196 CA LYS A 15 11.289 9.810 5.317 1.00 1.00 C ATOM 197 C LYS A 15 10.061 10.191 6.162 1.00 1.00 C ATOM 198 O LYS A 15 9.835 11.347 6.458 1.00 1.00 O ATOM 199 CB LYS A 15 10.867 9.518 3.861 1.00 1.00 C ATOM 200 CG LYS A 15 10.160 10.750 3.238 1.00 1.00 C ATOM 201 CD LYS A 15 9.810 10.501 1.747 1.00 1.00 C ATOM 202 CE LYS A 15 8.847 9.303 1.578 1.00 1.00 C ATOM 203 NZ LYS A 15 7.600 9.514 2.362 1.00 1.00 N ATOM 0 H LYS A 15 12.223 7.907 5.126 1.00 1.00 H new ATOM 0 HA LYS A 15 11.967 10.662 5.368 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.744 9.257 3.268 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.198 8.658 3.836 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.250 10.971 3.796 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.806 11.624 3.322 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.354 11.397 1.326 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.725 10.315 1.185 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.602 9.173 0.524 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.338 8.387 1.906 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.889 8.809 2.081 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.806 9.412 3.376 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.232 10.469 2.178 1.00 1.00 H new ATOM 217 N GLN A 16 9.313 9.180 6.523 1.00 1.00 N ATOM 218 CA GLN A 16 8.079 9.362 7.334 1.00 1.00 C ATOM 219 C GLN A 16 8.361 9.758 8.779 1.00 1.00 C ATOM 220 O GLN A 16 8.048 10.848 9.212 1.00 1.00 O ATOM 221 CB GLN A 16 7.261 8.044 7.349 1.00 1.00 C ATOM 222 CG GLN A 16 5.869 8.297 7.971 1.00 1.00 C ATOM 223 CD GLN A 16 5.090 6.979 8.045 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.695 6.548 9.211 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.833 6.332 7.050 1.00 1.00 N flip ATOM 0 H GLN A 16 9.515 8.210 6.281 1.00 1.00 H new ATOM 0 HA GLN A 16 7.524 10.174 6.864 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.152 7.662 6.334 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.792 7.283 7.921 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.978 8.723 8.968 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.319 9.023 7.372 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.138 6.662 6.134 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.312 5.459 7.130 1.00 1.00 H new ATOM 234 N THR A 17 8.955 8.813 9.464 1.00 1.00 N ATOM 235 CA THR A 17 9.307 8.963 10.887 1.00 1.00 C ATOM 236 C THR A 17 10.747 8.593 11.277 1.00 1.00 C ATOM 237 O THR A 17 11.415 9.383 11.916 1.00 1.00 O ATOM 238 CB THR A 17 8.243 8.118 11.640 1.00 1.00 C ATOM 239 OG1 THR A 17 8.673 8.006 12.988 1.00 1.00 O ATOM 240 CG2 THR A 17 8.135 6.672 11.082 1.00 1.00 C ATOM 0 H THR A 17 9.216 7.911 9.067 1.00 1.00 H new ATOM 0 HA THR A 17 9.291 10.019 11.158 1.00 1.00 H new ATOM 0 HB THR A 17 7.276 8.608 11.529 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.022 7.478 13.496 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.378 6.122 11.641 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.854 6.708 10.030 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.097 6.170 11.183 1.00 1.00 H new ATOM 248 N GLY A 18 11.179 7.420 10.886 1.00 1.00 N ATOM 249 CA GLY A 18 12.563 6.970 11.227 1.00 1.00 C ATOM 250 C GLY A 18 12.427 5.768 12.157 1.00 1.00 C ATOM 251 O GLY A 18 12.746 5.840 13.328 1.00 1.00 O ATOM 0 H GLY A 18 10.631 6.753 10.343 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.113 6.700 10.326 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.120 7.771 11.712 1.00 1.00 H new ATOM 255 N CYS A 19 11.953 4.693 11.582 1.00 1.00 N ATOM 256 CA CYS A 19 11.754 3.427 12.345 1.00 1.00 C ATOM 257 C CYS A 19 13.098 2.660 12.385 1.00 1.00 C ATOM 258 O CYS A 19 13.894 2.814 11.478 1.00 1.00 O ATOM 259 CB CYS A 19 10.685 2.590 11.621 1.00 1.00 C ATOM 260 SG CYS A 19 11.218 1.770 10.097 1.00 1.00 S ATOM 0 H CYS A 19 11.691 4.640 10.598 1.00 1.00 H new ATOM 0 HA CYS A 19 11.427 3.630 13.365 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.319 1.829 12.311 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.842 3.239 11.385 1.00 1.00 H new ATOM 265 N PRO A 20 13.332 1.864 13.409 1.00 1.00 N ATOM 266 CA PRO A 20 14.561 1.020 13.510 1.00 1.00 C ATOM 267 C PRO A 20 14.673 0.063 12.307 1.00 1.00 C ATOM 268 O PRO A 20 15.508 0.251 11.444 1.00 1.00 O ATOM 269 CB PRO A 20 14.405 0.318 14.872 1.00 1.00 C ATOM 270 CG PRO A 20 12.866 0.290 15.088 1.00 1.00 C ATOM 271 CD PRO A 20 12.435 1.674 14.585 1.00 1.00 C ATOM 0 HA PRO A 20 15.494 1.581 13.470 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.827 -0.687 14.857 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.912 0.865 15.667 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.392 -0.513 14.524 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.606 0.140 16.136 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.382 1.697 14.304 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.581 2.447 15.340 1.00 1.00 H new ATOM 279 N ASN A 21 13.819 -0.917 12.301 1.00 1.00 N ATOM 280 CA ASN A 21 13.780 -1.929 11.221 1.00 1.00 C ATOM 281 C ASN A 21 12.342 -2.011 10.706 1.00 1.00 C ATOM 282 O ASN A 21 11.411 -1.671 11.410 1.00 1.00 O ATOM 283 CB ASN A 21 14.221 -3.298 11.772 1.00 1.00 C ATOM 284 CG ASN A 21 14.158 -4.347 10.648 1.00 1.00 C ATOM 285 OD1 ASN A 21 14.932 -4.329 9.712 1.00 1.00 O ATOM 286 ND2 ASN A 21 13.244 -5.278 10.702 1.00 1.00 N ATOM 0 H ASN A 21 13.121 -1.061 13.030 1.00 1.00 H new ATOM 0 HA ASN A 21 14.456 -1.650 10.413 1.00 1.00 H new ATOM 0 HB2 ASN A 21 15.235 -3.234 12.168 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.575 -3.595 12.598 1.00 1.00 H new ATOM 0 HD21 ASN A 21 13.186 -5.979 9.963 1.00 1.00 H new ATOM 0 HD22 ASN A 21 12.588 -5.304 11.483 1.00 1.00 H new ATOM 293 N ALA A 22 12.213 -2.466 9.491 1.00 1.00 N ATOM 294 CA ALA A 22 10.872 -2.603 8.852 1.00 1.00 C ATOM 295 C ALA A 22 10.754 -3.971 8.178 1.00 1.00 C ATOM 296 O ALA A 22 11.743 -4.651 7.981 1.00 1.00 O ATOM 297 CB ALA A 22 10.725 -1.476 7.833 1.00 1.00 C ATOM 0 H ALA A 22 12.994 -2.754 8.902 1.00 1.00 H new ATOM 0 HA ALA A 22 10.078 -2.533 9.596 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.752 -1.549 7.347 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.806 -0.514 8.340 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.512 -1.559 7.083 1.00 1.00 H new ATOM 303 N LYS A 23 9.541 -4.331 7.847 1.00 1.00 N ATOM 304 CA LYS A 23 9.283 -5.642 7.172 1.00 1.00 C ATOM 305 C LYS A 23 8.543 -5.283 5.881 1.00 1.00 C ATOM 306 O LYS A 23 7.840 -4.292 5.848 1.00 1.00 O ATOM 307 CB LYS A 23 8.418 -6.509 8.113 1.00 1.00 C ATOM 308 CG LYS A 23 8.206 -7.945 7.552 1.00 1.00 C ATOM 309 CD LYS A 23 9.301 -8.970 7.990 1.00 1.00 C ATOM 310 CE LYS A 23 10.738 -8.608 7.550 1.00 1.00 C ATOM 311 NZ LYS A 23 11.327 -7.558 8.432 1.00 1.00 N ATOM 0 H LYS A 23 8.708 -3.767 8.017 1.00 1.00 H new ATOM 0 HA LYS A 23 10.185 -6.211 6.947 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.895 -6.569 9.091 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.450 -6.030 8.259 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.232 -8.310 7.877 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.182 -7.898 6.463 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.280 -9.061 9.076 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.047 -9.949 7.583 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.364 -9.500 7.575 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.727 -8.255 6.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.412 -6.667 7.902 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.711 -7.412 9.257 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 12.269 -7.862 8.752 1.00 1.00 H new ATOM 325 N CYS A 24 8.715 -6.082 4.857 1.00 1.00 N ATOM 326 CA CYS A 24 8.033 -5.794 3.554 1.00 1.00 C ATOM 327 C CYS A 24 7.266 -6.917 2.834 1.00 1.00 C ATOM 328 O CYS A 24 7.556 -8.085 2.998 1.00 1.00 O ATOM 329 CB CYS A 24 9.081 -5.266 2.595 1.00 1.00 C ATOM 330 SG CYS A 24 8.537 -5.209 0.877 1.00 1.00 S ATOM 0 H CYS A 24 9.297 -6.920 4.865 1.00 1.00 H new ATOM 0 HA CYS A 24 7.244 -5.096 3.835 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.372 -4.263 2.907 1.00 1.00 H new ATOM 0 HB3 CYS A 24 9.971 -5.892 2.664 1.00 1.00 H new ATOM 335 N ILE A 25 6.307 -6.471 2.048 1.00 1.00 N ATOM 336 CA ILE A 25 5.427 -7.342 1.223 1.00 1.00 C ATOM 337 C ILE A 25 5.441 -6.697 -0.179 1.00 1.00 C ATOM 338 O ILE A 25 5.463 -5.484 -0.317 1.00 1.00 O ATOM 339 CB ILE A 25 3.970 -7.350 1.789 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.941 -7.625 3.328 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.137 -8.416 1.039 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.491 -9.017 3.696 1.00 1.00 C ATOM 0 H ILE A 25 6.096 -5.478 1.948 1.00 1.00 H new ATOM 0 HA ILE A 25 5.771 -8.376 1.215 1.00 1.00 H new ATOM 0 HB ILE A 25 3.539 -6.361 1.631 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.526 -6.861 3.840 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.916 -7.537 3.689 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.120 -8.425 1.431 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.114 -8.178 -0.024 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.589 -9.398 1.181 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.446 -9.152 4.777 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.891 -9.786 3.209 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.526 -9.099 3.363 1.00 1.00 H new ATOM 354 N ASN A 26 5.402 -7.518 -1.204 1.00 1.00 N ATOM 355 CA ASN A 26 5.416 -6.972 -2.606 1.00 1.00 C ATOM 356 C ASN A 26 4.061 -6.372 -3.013 1.00 1.00 C ATOM 357 O ASN A 26 3.754 -6.196 -4.176 1.00 1.00 O ATOM 358 CB ASN A 26 5.809 -8.118 -3.558 1.00 1.00 C ATOM 359 CG ASN A 26 7.217 -8.614 -3.192 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.184 -7.881 -3.256 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.371 -9.850 -2.806 1.00 1.00 N ATOM 0 H ASN A 26 5.361 -8.535 -1.134 1.00 1.00 H new ATOM 0 HA ASN A 26 6.139 -6.158 -2.662 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.091 -8.934 -3.481 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.789 -7.772 -4.592 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.299 -10.196 -2.560 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.564 -10.471 -2.750 1.00 1.00 H new ATOM 368 N LYS A 27 3.305 -6.084 -1.992 1.00 1.00 N ATOM 369 CA LYS A 27 1.957 -5.493 -2.074 1.00 1.00 C ATOM 370 C LYS A 27 1.950 -4.209 -1.239 1.00 1.00 C ATOM 371 O LYS A 27 1.397 -3.209 -1.651 1.00 1.00 O ATOM 372 CB LYS A 27 0.948 -6.476 -1.508 1.00 1.00 C ATOM 373 CG LYS A 27 1.148 -7.880 -2.119 1.00 1.00 C ATOM 374 CD LYS A 27 0.941 -7.878 -3.648 1.00 1.00 C ATOM 375 CE LYS A 27 1.698 -9.079 -4.215 1.00 1.00 C ATOM 376 NZ LYS A 27 1.468 -9.188 -5.683 1.00 1.00 N ATOM 0 H LYS A 27 3.603 -6.253 -1.031 1.00 1.00 H new ATOM 0 HA LYS A 27 1.696 -5.270 -3.109 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.053 -6.528 -0.424 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.063 -6.125 -1.714 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.152 -8.236 -1.889 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.449 -8.579 -1.659 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.119 -7.943 -3.892 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.312 -6.950 -4.084 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.764 -8.974 -4.014 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.369 -9.992 -3.719 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.988 -10.008 -6.056 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.452 -9.309 -5.867 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.804 -8.323 -6.152 1.00 1.00 H new ATOM 390 N SER A 28 2.574 -4.306 -0.086 1.00 1.00 N ATOM 391 CA SER A 28 2.671 -3.164 0.860 1.00 1.00 C ATOM 392 C SER A 28 3.855 -3.351 1.807 1.00 1.00 C ATOM 393 O SER A 28 4.484 -4.391 1.848 1.00 1.00 O ATOM 394 CB SER A 28 1.374 -3.067 1.700 1.00 1.00 C ATOM 395 OG SER A 28 0.347 -2.657 0.806 1.00 1.00 O ATOM 0 H SER A 28 3.031 -5.158 0.240 1.00 1.00 H new ATOM 0 HA SER A 28 2.812 -2.252 0.281 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.133 -4.028 2.154 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.490 -2.350 2.513 1.00 1.00 H new ATOM 0 HG SER A 28 0.680 -2.696 -0.115 1.00 1.00 H new ATOM 401 N CYS A 29 4.124 -2.316 2.555 1.00 1.00 N ATOM 402 CA CYS A 29 5.231 -2.344 3.534 1.00 1.00 C ATOM 403 C CYS A 29 4.695 -2.221 4.954 1.00 1.00 C ATOM 404 O CYS A 29 3.584 -1.784 5.181 1.00 1.00 O ATOM 405 CB CYS A 29 6.192 -1.215 3.290 1.00 1.00 C ATOM 406 SG CYS A 29 7.402 -0.919 4.604 1.00 1.00 S ATOM 0 H CYS A 29 3.608 -1.437 2.523 1.00 1.00 H new ATOM 0 HA CYS A 29 5.747 -3.296 3.413 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.730 -1.414 2.363 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.619 -0.301 3.136 1.00 1.00 H new ATOM 411 N LYS A 30 5.544 -2.627 5.858 1.00 1.00 N ATOM 412 CA LYS A 30 5.232 -2.598 7.312 1.00 1.00 C ATOM 413 C LYS A 30 6.368 -1.874 8.045 1.00 1.00 C ATOM 414 O LYS A 30 7.529 -2.178 7.847 1.00 1.00 O ATOM 415 CB LYS A 30 5.096 -4.041 7.794 1.00 1.00 C ATOM 416 CG LYS A 30 3.921 -4.723 7.038 1.00 1.00 C ATOM 417 CD LYS A 30 3.593 -6.117 7.619 1.00 1.00 C ATOM 418 CE LYS A 30 4.827 -7.036 7.593 1.00 1.00 C ATOM 419 NZ LYS A 30 4.437 -8.431 7.941 1.00 1.00 N ATOM 0 H LYS A 30 6.472 -2.989 5.639 1.00 1.00 H new ATOM 0 HA LYS A 30 4.301 -2.066 7.511 1.00 1.00 H new ATOM 0 HB2 LYS A 30 6.023 -4.585 7.616 1.00 1.00 H new ATOM 0 HB3 LYS A 30 4.914 -4.063 8.869 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.036 -4.089 7.095 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.176 -4.820 5.983 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.236 -6.012 8.644 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.785 -6.572 7.045 1.00 1.00 H new ATOM 0 HE2 LYS A 30 5.285 -7.015 6.604 1.00 1.00 H new ATOM 0 HE3 LYS A 30 5.575 -6.673 8.298 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 5.218 -9.078 7.710 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 4.229 -8.490 8.958 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.592 -8.701 7.398 1.00 1.00 H new ATOM 433 N CYS A 31 5.970 -0.942 8.872 1.00 1.00 N ATOM 434 CA CYS A 31 6.926 -0.120 9.679 1.00 1.00 C ATOM 435 C CYS A 31 6.775 -0.431 11.162 1.00 1.00 C ATOM 436 O CYS A 31 5.801 -1.020 11.587 1.00 1.00 O ATOM 437 CB CYS A 31 6.622 1.345 9.402 1.00 1.00 C ATOM 438 SG CYS A 31 7.363 2.633 10.433 1.00 1.00 S ATOM 0 H CYS A 31 4.989 -0.708 9.027 1.00 1.00 H new ATOM 0 HA CYS A 31 7.955 -0.350 9.402 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.913 1.547 8.371 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.540 1.468 9.457 1.00 1.00 H new ATOM 443 N TYR A 32 7.766 -0.012 11.902 1.00 1.00 N ATOM 444 CA TYR A 32 7.826 -0.201 13.341 1.00 1.00 C ATOM 445 C TYR A 32 7.514 1.138 13.919 1.00 1.00 C ATOM 446 O TYR A 32 6.361 1.429 14.174 1.00 1.00 O ATOM 447 CB TYR A 32 9.230 -0.728 13.509 1.00 1.00 C ATOM 448 CG TYR A 32 9.238 -2.245 13.754 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.824 -3.101 12.749 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.652 -2.777 14.959 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.823 -4.464 12.944 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.650 -4.143 15.152 1.00 1.00 C ATOM 453 CZ TYR A 32 9.235 -4.996 14.145 1.00 1.00 C ATOM 454 OH TYR A 32 9.234 -6.364 14.340 1.00 1.00 O ATOM 0 H TYR A 32 8.574 0.481 11.522 1.00 1.00 H new ATOM 0 HA TYR A 32 7.139 -0.886 13.838 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.814 -0.500 12.618 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.712 -0.221 14.345 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.498 -2.696 11.802 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.978 -2.122 15.753 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.497 -5.120 12.150 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.975 -4.550 16.098 1.00 1.00 H new ATOM 0 HH TYR A 32 9.556 -6.566 15.243 1.00 1.00 H new ATOM 464 N GLY A 33 8.553 1.894 14.101 1.00 1.00 N ATOM 465 CA GLY A 33 8.505 3.248 14.636 1.00 1.00 C ATOM 466 C GLY A 33 7.121 3.900 14.630 1.00 1.00 C ATOM 467 O GLY A 33 6.525 4.158 15.656 1.00 1.00 O ATOM 0 H GLY A 33 9.499 1.587 13.877 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.877 3.230 15.661 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.187 3.874 14.060 1.00 1.00 H new ATOM 471 N CYS A 34 6.707 4.123 13.403 1.00 1.00 N ATOM 472 CA CYS A 34 5.398 4.738 13.024 1.00 1.00 C ATOM 473 C CYS A 34 4.315 4.686 14.115 1.00 1.00 C ATOM 474 O CYS A 34 3.809 5.694 14.566 1.00 1.00 O ATOM 475 CB CYS A 34 4.935 4.016 11.747 1.00 1.00 C ATOM 476 SG CYS A 34 6.034 4.153 10.311 1.00 1.00 S ATOM 0 H CYS A 34 7.275 3.881 12.591 1.00 1.00 H new ATOM 0 HA CYS A 34 5.549 5.806 12.869 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.803 2.959 11.979 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.956 4.406 11.468 1.00 1.00 H new HETATM 481 N NH2 A 35 3.934 3.520 14.565 1.00 1.00 N TER 484 NH2 A 35