USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0.14 (180deg=0.128) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 74:sc= -1.55! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.101 (180deg=-0.101) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00512 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.6! USER MOD Single : A 31 LYS NZ :NH3+ 140:sc= -0.947 (180deg=-2.49!) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.768 -8.591 -4.232 1.00 0.00 N ATOM 24 CA CYS A 3 -2.211 -7.398 -3.599 1.00 0.00 C ATOM 25 C CYS A 3 -1.968 -7.637 -2.108 1.00 0.00 C ATOM 26 O CYS A 3 -2.864 -8.084 -1.389 1.00 0.00 O ATOM 27 CB CYS A 3 -3.156 -6.207 -3.796 1.00 0.00 C ATOM 28 SG CYS A 3 -2.374 -4.583 -3.528 1.00 0.00 S ATOM 0 HA CYS A 3 -1.254 -7.174 -4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.560 -6.241 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.999 -6.309 -3.113 1.00 0.00 H new ATOM 33 N TYR A 4 -0.751 -7.329 -1.646 1.00 0.00 N ATOM 34 CA TYR A 4 -0.396 -7.507 -0.239 1.00 0.00 C ATOM 35 C TYR A 4 -0.220 -6.161 0.453 1.00 0.00 C ATOM 36 O TYR A 4 0.524 -5.301 -0.022 1.00 0.00 O ATOM 37 CB TYR A 4 0.893 -8.321 -0.105 1.00 0.00 C ATOM 38 CG TYR A 4 0.663 -9.783 0.219 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.186 -10.565 -0.558 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.298 -10.380 1.300 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.394 -11.897 -0.261 1.00 0.00 C ATOM 42 CE2 TYR A 4 1.094 -11.712 1.602 1.00 0.00 C ATOM 43 CZ TYR A 4 0.248 -12.468 0.819 1.00 0.00 C ATOM 44 OH TYR A 4 0.040 -13.796 1.119 1.00 0.00 O ATOM 0 H TYR A 4 0.001 -6.957 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.212 -8.047 0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.455 -8.249 -1.036 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.511 -7.878 0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.689 -10.124 -1.405 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.963 -9.792 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.057 -12.491 -0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.595 -12.159 2.448 1.00 0.00 H new ATOM 0 HH TYR A 4 0.568 -14.040 1.908 1.00 0.00 H new ATOM 54 N SER A 5 -0.902 -5.986 1.582 1.00 0.00 N ATOM 55 CA SER A 5 -0.815 -4.743 2.344 1.00 0.00 C ATOM 56 C SER A 5 0.590 -4.534 2.908 1.00 0.00 C ATOM 57 O SER A 5 1.012 -3.396 3.121 1.00 0.00 O ATOM 58 CB SER A 5 -1.839 -4.735 3.480 1.00 0.00 C ATOM 59 OG SER A 5 -3.158 -4.903 2.987 1.00 0.00 O ATOM 0 H SER A 5 -1.520 -6.688 1.989 1.00 0.00 H new ATOM 0 HA SER A 5 -1.035 -3.922 1.661 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.608 -5.533 4.186 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.770 -3.795 4.028 1.00 0.00 H new ATOM 0 HG SER A 5 -3.790 -4.896 3.736 1.00 0.00 H new ATOM 65 N SER A 6 1.318 -5.633 3.138 1.00 0.00 N ATOM 66 CA SER A 6 2.678 -5.548 3.664 1.00 0.00 C ATOM 67 C SER A 6 3.634 -5.076 2.575 1.00 0.00 C ATOM 68 O SER A 6 4.503 -4.239 2.819 1.00 0.00 O ATOM 69 CB SER A 6 3.140 -6.899 4.223 1.00 0.00 C ATOM 70 OG SER A 6 3.265 -6.853 5.633 1.00 0.00 O ATOM 0 H SER A 6 0.988 -6.583 2.968 1.00 0.00 H new ATOM 0 HA SER A 6 2.681 -4.825 4.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.427 -7.674 3.943 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.097 -7.171 3.779 1.00 0.00 H new ATOM 0 HG SER A 6 3.559 -7.727 5.964 1.00 0.00 H new ATOM 76 N ASP A 7 3.443 -5.595 1.361 1.00 0.00 N ATOM 77 CA ASP A 7 4.269 -5.201 0.227 1.00 0.00 C ATOM 78 C ASP A 7 3.941 -3.768 -0.145 1.00 0.00 C ATOM 79 O ASP A 7 4.832 -2.938 -0.328 1.00 0.00 O ATOM 80 CB ASP A 7 4.021 -6.128 -0.965 1.00 0.00 C ATOM 81 CG ASP A 7 5.304 -6.503 -1.685 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.257 -6.952 -1.014 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.357 -6.342 -2.922 1.00 0.00 O ATOM 0 H ASP A 7 2.726 -6.286 1.142 1.00 0.00 H new ATOM 0 HA ASP A 7 5.321 -5.278 0.501 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.524 -7.034 -0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.344 -5.640 -1.666 1.00 0.00 H new ATOM 88 N CYS A 8 2.642 -3.489 -0.218 1.00 0.00 N ATOM 89 CA CYS A 8 2.153 -2.152 -0.525 1.00 0.00 C ATOM 90 C CYS A 8 2.828 -1.132 0.377 1.00 0.00 C ATOM 91 O CYS A 8 3.405 -0.148 -0.088 1.00 0.00 O ATOM 92 CB CYS A 8 0.649 -2.084 -0.302 1.00 0.00 C ATOM 93 SG CYS A 8 -0.053 -0.419 -0.518 1.00 0.00 S ATOM 0 H CYS A 8 1.906 -4.179 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 8 2.381 -1.930 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.158 -2.768 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.425 -2.435 0.705 1.00 0.00 H new ATOM 98 N ARG A 9 2.744 -1.394 1.676 1.00 0.00 N ATOM 99 CA ARG A 9 3.338 -0.524 2.675 1.00 0.00 C ATOM 100 C ARG A 9 4.815 -0.281 2.385 1.00 0.00 C ATOM 101 O ARG A 9 5.278 0.857 2.444 1.00 0.00 O ATOM 102 CB ARG A 9 3.180 -1.126 4.065 1.00 0.00 C ATOM 103 CG ARG A 9 4.028 -0.422 5.097 1.00 0.00 C ATOM 104 CD ARG A 9 3.462 -0.585 6.498 1.00 0.00 C ATOM 105 NE ARG A 9 4.500 -0.496 7.523 1.00 0.00 N ATOM 106 CZ ARG A 9 4.287 -0.713 8.824 1.00 0.00 C ATOM 107 NH1 ARG A 9 3.071 -1.018 9.265 1.00 0.00 N ATOM 108 NH2 ARG A 9 5.296 -0.621 9.685 1.00 0.00 N ATOM 0 H ARG A 9 2.266 -2.209 2.061 1.00 0.00 H new ATOM 0 HA ARG A 9 2.816 0.432 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.133 -1.075 4.363 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.452 -2.181 4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.043 -0.819 5.066 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.093 0.638 4.852 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.710 0.183 6.676 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.958 -1.548 6.575 1.00 0.00 H new ATOM 0 HE ARG A 9 5.445 -0.253 7.227 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.293 -1.088 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.916 -1.182 10.260 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.231 -0.385 9.352 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.135 -0.786 10.679 1.00 0.00 H new ATOM 122 N VAL A 10 5.556 -1.347 2.067 1.00 0.00 N ATOM 123 CA VAL A 10 6.981 -1.218 1.766 1.00 0.00 C ATOM 124 C VAL A 10 7.190 -0.198 0.648 1.00 0.00 C ATOM 125 O VAL A 10 8.071 0.656 0.736 1.00 0.00 O ATOM 126 CB VAL A 10 7.609 -2.568 1.358 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.080 -2.397 0.998 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.441 -3.603 2.464 1.00 0.00 C ATOM 0 H VAL A 10 5.195 -2.299 2.012 1.00 0.00 H new ATOM 0 HA VAL A 10 7.477 -0.878 2.675 1.00 0.00 H new ATOM 0 HB VAL A 10 7.083 -2.929 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.500 -3.362 0.714 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.172 -1.702 0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.622 -2.005 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.892 -4.545 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.931 -3.249 3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.380 -3.756 2.661 1.00 0.00 H new ATOM 138 N LYS A 11 6.355 -0.280 -0.388 1.00 0.00 N ATOM 139 CA LYS A 11 6.430 0.655 -1.504 1.00 0.00 C ATOM 140 C LYS A 11 6.092 2.064 -1.041 1.00 0.00 C ATOM 141 O LYS A 11 6.626 3.041 -1.561 1.00 0.00 O ATOM 142 CB LYS A 11 5.473 0.244 -2.622 1.00 0.00 C ATOM 143 CG LYS A 11 6.046 -0.784 -3.582 1.00 0.00 C ATOM 144 CD LYS A 11 5.368 -2.134 -3.417 1.00 0.00 C ATOM 145 CE LYS A 11 6.370 -3.274 -3.496 1.00 0.00 C ATOM 146 NZ LYS A 11 7.194 -3.375 -2.260 1.00 0.00 N ATOM 0 H LYS A 11 5.622 -0.983 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 11 7.450 0.637 -1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.563 -0.158 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.187 1.132 -3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.922 -0.436 -4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.117 -0.889 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.851 -2.168 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.611 -2.259 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.840 -4.213 -3.657 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.023 -3.125 -4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.793 -4.224 -2.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.796 -2.531 -2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.570 -3.441 -1.431 1.00 0.00 H new ATOM 160 N CYS A 12 5.206 2.159 -0.055 1.00 0.00 N ATOM 161 CA CYS A 12 4.804 3.451 0.480 1.00 0.00 C ATOM 162 C CYS A 12 5.890 4.016 1.390 1.00 0.00 C ATOM 163 O CYS A 12 6.158 5.216 1.369 1.00 0.00 O ATOM 164 CB CYS A 12 3.478 3.334 1.232 1.00 0.00 C ATOM 165 SG CYS A 12 2.083 2.802 0.189 1.00 0.00 S ATOM 0 H CYS A 12 4.755 1.358 0.387 1.00 0.00 H new ATOM 0 HA CYS A 12 4.664 4.139 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.597 2.625 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.238 4.299 1.678 1.00 0.00 H new ATOM 170 N VAL A 13 6.531 3.144 2.173 1.00 0.00 N ATOM 171 CA VAL A 13 7.601 3.569 3.066 1.00 0.00 C ATOM 172 C VAL A 13 8.765 4.156 2.265 1.00 0.00 C ATOM 173 O VAL A 13 9.427 5.091 2.713 1.00 0.00 O ATOM 174 CB VAL A 13 8.107 2.394 3.929 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.304 2.817 4.772 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.987 1.851 4.808 1.00 0.00 C ATOM 0 H VAL A 13 6.326 2.145 2.204 1.00 0.00 H new ATOM 0 HA VAL A 13 7.195 4.335 3.727 1.00 0.00 H new ATOM 0 HB VAL A 13 8.431 1.596 3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.643 1.972 5.372 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.112 3.145 4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.014 3.636 5.430 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.364 1.023 5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.625 2.641 5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.169 1.500 4.179 1.00 0.00 H new ATOM 186 N ALA A 14 8.998 3.598 1.077 1.00 0.00 N ATOM 187 CA ALA A 14 10.072 4.057 0.201 1.00 0.00 C ATOM 188 C ALA A 14 9.617 5.210 -0.699 1.00 0.00 C ATOM 189 O ALA A 14 10.445 5.980 -1.188 1.00 0.00 O ATOM 190 CB ALA A 14 10.584 2.912 -0.649 1.00 0.00 C ATOM 0 H ALA A 14 8.453 2.823 0.699 1.00 0.00 H new ATOM 0 HA ALA A 14 10.877 4.425 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.384 3.269 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.966 2.122 -0.003 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.771 2.520 -1.260 1.00 0.00 H new ATOM 196 N MET A 15 8.305 5.328 -0.921 1.00 0.00 N ATOM 197 CA MET A 15 7.767 6.393 -1.769 1.00 0.00 C ATOM 198 C MET A 15 7.366 7.613 -0.936 1.00 0.00 C ATOM 199 O MET A 15 6.680 8.512 -1.428 1.00 0.00 O ATOM 200 CB MET A 15 6.559 5.890 -2.567 1.00 0.00 C ATOM 201 CG MET A 15 6.919 4.922 -3.682 1.00 0.00 C ATOM 202 SD MET A 15 6.921 5.699 -5.308 1.00 0.00 S ATOM 203 CE MET A 15 8.671 5.991 -5.541 1.00 0.00 C ATOM 0 H MET A 15 7.601 4.704 -0.528 1.00 0.00 H new ATOM 0 HA MET A 15 8.553 6.691 -2.463 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.863 5.401 -1.885 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.037 6.745 -2.996 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.904 4.499 -3.485 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.210 4.094 -3.681 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.835 6.469 -6.507 1.00 0.00 H new ATOM 0 HE2 MET A 15 9.040 6.640 -4.747 1.00 0.00 H new ATOM 0 HE3 MET A 15 9.205 5.041 -5.511 1.00 0.00 H new ATOM 213 N GLY A 16 7.810 7.652 0.324 1.00 0.00 N ATOM 214 CA GLY A 16 7.499 8.777 1.190 1.00 0.00 C ATOM 215 C GLY A 16 6.085 8.732 1.743 1.00 0.00 C ATOM 216 O GLY A 16 5.269 9.606 1.448 1.00 0.00 O ATOM 0 H GLY A 16 8.378 6.924 0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.206 8.796 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.636 9.704 0.634 1.00 0.00 H new ATOM 220 N PHE A 17 5.797 7.713 2.549 1.00 0.00 N ATOM 221 CA PHE A 17 4.474 7.558 3.154 1.00 0.00 C ATOM 222 C PHE A 17 4.590 6.965 4.557 1.00 0.00 C ATOM 223 O PHE A 17 5.664 6.514 4.962 1.00 0.00 O ATOM 224 CB PHE A 17 3.582 6.664 2.283 1.00 0.00 C ATOM 225 CG PHE A 17 3.231 7.263 0.952 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.150 8.118 0.830 1.00 0.00 C ATOM 227 CD2 PHE A 17 3.978 6.969 -0.174 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.818 8.670 -0.392 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.653 7.516 -1.401 1.00 0.00 C ATOM 230 CZ PHE A 17 2.571 8.370 -1.509 1.00 0.00 C ATOM 0 H PHE A 17 6.462 6.981 2.799 1.00 0.00 H new ATOM 0 HA PHE A 17 4.019 8.546 3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.088 5.712 2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.662 6.447 2.826 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.558 8.357 1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.825 6.304 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.971 9.335 -0.473 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.243 7.277 -2.273 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.316 8.801 -2.466 1.00 0.00 H new ATOM 240 N SER A 18 3.483 6.975 5.300 1.00 0.00 N ATOM 241 CA SER A 18 3.478 6.439 6.663 1.00 0.00 C ATOM 242 C SER A 18 3.000 4.984 6.719 1.00 0.00 C ATOM 243 O SER A 18 2.966 4.386 7.794 1.00 0.00 O ATOM 244 CB SER A 18 2.605 7.306 7.578 1.00 0.00 C ATOM 245 OG SER A 18 3.391 8.252 8.282 1.00 0.00 O ATOM 0 H SER A 18 2.586 7.344 4.986 1.00 0.00 H new ATOM 0 HA SER A 18 4.510 6.460 7.013 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.852 7.824 6.984 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.072 6.672 8.286 1.00 0.00 H new ATOM 0 HG SER A 18 2.812 8.794 8.858 1.00 0.00 H new ATOM 251 N SER A 19 2.634 4.422 5.561 1.00 0.00 N ATOM 252 CA SER A 19 2.157 3.035 5.479 1.00 0.00 C ATOM 253 C SER A 19 1.428 2.787 4.155 1.00 0.00 C ATOM 254 O SER A 19 1.360 3.671 3.302 1.00 0.00 O ATOM 255 CB SER A 19 1.223 2.710 6.652 1.00 0.00 C ATOM 256 OG SER A 19 1.860 1.866 7.596 1.00 0.00 O ATOM 0 H SER A 19 2.659 4.908 4.664 1.00 0.00 H new ATOM 0 HA SER A 19 3.028 2.381 5.529 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.911 3.634 7.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.321 2.226 6.278 1.00 0.00 H new ATOM 0 HG SER A 19 2.514 2.385 8.109 1.00 0.00 H new ATOM 262 N GLY A 20 0.887 1.578 3.991 1.00 0.00 N ATOM 263 CA GLY A 20 0.166 1.239 2.774 1.00 0.00 C ATOM 264 C GLY A 20 -0.704 0.003 2.940 1.00 0.00 C ATOM 265 O GLY A 20 -0.483 -0.798 3.849 1.00 0.00 O ATOM 0 H GLY A 20 0.936 0.828 4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.458 2.082 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.879 1.072 1.967 1.00 0.00 H new ATOM 269 N LYS A 21 -1.696 -0.154 2.058 1.00 0.00 N ATOM 270 CA LYS A 21 -2.594 -1.295 2.113 1.00 0.00 C ATOM 271 C LYS A 21 -3.037 -1.711 0.725 1.00 0.00 C ATOM 272 O LYS A 21 -2.645 -1.128 -0.280 1.00 0.00 O ATOM 273 CB LYS A 21 -3.832 -0.981 2.949 1.00 0.00 C ATOM 274 CG LYS A 21 -4.679 0.160 2.396 1.00 0.00 C ATOM 275 CD LYS A 21 -5.740 0.604 3.393 1.00 0.00 C ATOM 276 CE LYS A 21 -6.482 1.840 2.907 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.824 1.501 2.353 1.00 0.00 N ATOM 0 H LYS A 21 -1.892 0.499 1.299 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.041 -2.112 2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.448 -1.877 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.520 -0.730 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.036 1.004 2.148 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.159 -0.158 1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.450 -0.207 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.271 0.815 4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.597 2.542 3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.890 2.342 2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.297 2.370 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.713 0.851 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.399 1.045 3.090 1.00 0.00 H new ATOM 291 N CYS A 22 -3.874 -2.722 0.699 1.00 0.00 N ATOM 292 CA CYS A 22 -4.405 -3.245 -0.548 1.00 0.00 C ATOM 293 C CYS A 22 -5.921 -3.356 -0.493 1.00 0.00 C ATOM 294 O CYS A 22 -6.478 -3.955 0.428 1.00 0.00 O ATOM 295 CB CYS A 22 -3.784 -4.605 -0.838 1.00 0.00 C ATOM 296 SG CYS A 22 -2.096 -4.509 -1.520 1.00 0.00 S ATOM 0 H CYS A 22 -4.207 -3.206 1.533 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.150 -2.554 -1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.762 -5.188 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.420 -5.143 -1.541 1.00 0.00 H new ATOM 301 N ILE A 23 -6.581 -2.773 -1.488 1.00 0.00 N ATOM 302 CA ILE A 23 -8.028 -2.799 -1.570 1.00 0.00 C ATOM 303 C ILE A 23 -8.468 -3.872 -2.584 1.00 0.00 C ATOM 304 O ILE A 23 -7.833 -4.925 -2.655 1.00 0.00 O ATOM 305 CB ILE A 23 -8.561 -1.388 -1.927 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.027 -1.250 -1.516 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.367 -1.067 -3.404 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.220 -0.445 -0.248 1.00 0.00 C ATOM 0 H ILE A 23 -6.127 -2.274 -2.253 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.456 -3.068 -0.604 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.978 -0.659 -1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.581 -0.777 -2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.453 -2.243 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.754 -0.070 -3.613 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.305 -1.103 -3.648 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.903 -1.798 -4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.283 -0.386 -0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.693 -0.929 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.823 0.560 -0.391 1.00 0.00 H new ATOM 320 N ASN A 24 -9.538 -3.626 -3.356 1.00 0.00 N ATOM 321 CA ASN A 24 -10.016 -4.594 -4.337 1.00 0.00 C ATOM 322 C ASN A 24 -8.857 -5.277 -5.060 1.00 0.00 C ATOM 323 O ASN A 24 -8.843 -6.498 -5.215 1.00 0.00 O ATOM 324 CB ASN A 24 -10.941 -3.920 -5.358 1.00 0.00 C ATOM 325 CG ASN A 24 -12.360 -4.457 -5.300 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.596 -5.644 -5.523 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.313 -3.580 -4.999 1.00 0.00 N ATOM 0 H ASN A 24 -10.083 -2.765 -3.315 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.577 -5.355 -3.795 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.955 -2.845 -5.177 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.540 -4.069 -6.361 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.286 -3.882 -4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.071 -2.605 -4.822 1.00 0.00 H new ATOM 334 N SER A 25 -7.882 -4.478 -5.489 1.00 0.00 N ATOM 335 CA SER A 25 -6.709 -4.995 -6.182 1.00 0.00 C ATOM 336 C SER A 25 -5.691 -3.892 -6.472 1.00 0.00 C ATOM 337 O SER A 25 -4.936 -3.970 -7.444 1.00 0.00 O ATOM 338 CB SER A 25 -7.128 -5.677 -7.481 1.00 0.00 C ATOM 339 OG SER A 25 -7.367 -4.731 -8.514 1.00 0.00 O ATOM 0 H SER A 25 -7.884 -3.465 -5.367 1.00 0.00 H new ATOM 0 HA SER A 25 -6.230 -5.723 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.349 -6.372 -7.796 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.029 -6.265 -7.310 1.00 0.00 H new ATOM 0 HG SER A 25 -7.632 -5.200 -9.333 1.00 0.00 H new ATOM 345 N LYS A 26 -5.673 -2.871 -5.628 1.00 0.00 N ATOM 346 CA LYS A 26 -4.752 -1.758 -5.800 1.00 0.00 C ATOM 347 C LYS A 26 -4.191 -1.278 -4.464 1.00 0.00 C ATOM 348 O LYS A 26 -4.929 -1.083 -3.496 1.00 0.00 O ATOM 349 CB LYS A 26 -5.452 -0.607 -6.531 1.00 0.00 C ATOM 350 CG LYS A 26 -6.578 0.045 -5.739 1.00 0.00 C ATOM 351 CD LYS A 26 -7.161 1.243 -6.478 1.00 0.00 C ATOM 352 CE LYS A 26 -8.581 0.966 -6.951 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.613 0.131 -8.187 1.00 0.00 N ATOM 0 H LYS A 26 -6.286 -2.790 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.912 -2.107 -6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.712 0.153 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.855 -0.981 -7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.364 -0.687 -5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.203 0.364 -4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.158 2.114 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.532 1.486 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.133 0.460 -6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.089 1.911 -7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.600 -0.031 -8.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.109 0.624 -8.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.152 -0.782 -8.001 1.00 0.00 H new ATOM 367 N CYS A 27 -2.873 -1.097 -4.434 1.00 0.00 N ATOM 368 CA CYS A 27 -2.161 -0.645 -3.260 1.00 0.00 C ATOM 369 C CYS A 27 -2.399 0.834 -3.010 1.00 0.00 C ATOM 370 O CYS A 27 -2.315 1.663 -3.917 1.00 0.00 O ATOM 371 CB CYS A 27 -0.672 -0.917 -3.455 1.00 0.00 C ATOM 372 SG CYS A 27 0.446 0.082 -2.416 1.00 0.00 S ATOM 0 H CYS A 27 -2.269 -1.265 -5.239 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.528 -1.188 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.483 -1.971 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.422 -0.742 -4.501 1.00 0.00 H new ATOM 377 N LYS A 28 -2.680 1.134 -1.762 1.00 0.00 N ATOM 378 CA LYS A 28 -2.921 2.498 -1.318 1.00 0.00 C ATOM 379 C LYS A 28 -1.908 2.866 -0.249 1.00 0.00 C ATOM 380 O LYS A 28 -1.465 2.008 0.512 1.00 0.00 O ATOM 381 CB LYS A 28 -4.346 2.640 -0.781 1.00 0.00 C ATOM 382 CG LYS A 28 -4.653 4.012 -0.202 1.00 0.00 C ATOM 383 CD LYS A 28 -5.999 4.540 -0.681 1.00 0.00 C ATOM 384 CE LYS A 28 -7.157 3.836 0.013 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.349 3.699 -0.874 1.00 0.00 N ATOM 0 H LYS A 28 -2.749 0.439 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.810 3.177 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.050 2.431 -1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.510 1.886 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.651 3.956 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.866 4.711 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.058 5.612 -0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.082 4.402 -1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.835 2.848 0.340 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.435 4.393 0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.111 3.214 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.674 4.643 -1.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.093 3.145 -1.716 1.00 0.00 H new ATOM 399 N CYS A 29 -1.533 4.132 -0.197 1.00 0.00 N ATOM 400 CA CYS A 29 -0.553 4.582 0.780 1.00 0.00 C ATOM 401 C CYS A 29 -1.200 5.376 1.907 1.00 0.00 C ATOM 402 O CYS A 29 -2.227 6.031 1.719 1.00 0.00 O ATOM 403 CB CYS A 29 0.535 5.414 0.106 1.00 0.00 C ATOM 404 SG CYS A 29 1.668 4.440 -0.940 1.00 0.00 S ATOM 0 H CYS A 29 -1.888 4.863 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.100 3.693 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.064 6.184 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.115 5.926 0.874 1.00 0.00 H new ATOM 409 N TYR A 30 -0.578 5.301 3.077 1.00 0.00 N ATOM 410 CA TYR A 30 -1.059 5.997 4.266 1.00 0.00 C ATOM 411 C TYR A 30 -0.357 7.347 4.404 1.00 0.00 C ATOM 412 O TYR A 30 0.364 7.593 5.373 1.00 0.00 O ATOM 413 CB TYR A 30 -0.810 5.152 5.521 1.00 0.00 C ATOM 414 CG TYR A 30 -1.598 3.855 5.590 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.253 3.334 4.479 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.683 3.150 6.784 1.00 0.00 C ATOM 417 CE1 TYR A 30 -2.962 2.153 4.557 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.388 1.968 6.870 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.027 1.473 5.756 1.00 0.00 C ATOM 420 OH TYR A 30 -3.732 0.295 5.841 1.00 0.00 O ATOM 0 H TYR A 30 0.272 4.758 3.229 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.132 6.160 4.160 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.253 4.917 5.577 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.050 5.752 6.398 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.206 3.863 3.539 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.187 3.535 7.663 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.464 1.763 3.684 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.438 1.433 7.807 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.676 -0.055 6.755 1.00 0.00 H new ATOM 430 N LYS A 31 -0.568 8.210 3.415 1.00 0.00 N ATOM 431 CA LYS A 31 0.043 9.540 3.403 1.00 0.00 C ATOM 432 C LYS A 31 -0.463 10.395 4.566 1.00 0.00 C ATOM 433 O LYS A 31 -1.663 10.298 4.905 1.00 0.00 O ATOM 434 CB LYS A 31 -0.240 10.249 2.072 1.00 0.00 C ATOM 435 CG LYS A 31 -1.720 10.357 1.729 1.00 0.00 C ATOM 436 CD LYS A 31 -2.039 11.659 1.011 1.00 0.00 C ATOM 437 CE LYS A 31 -2.116 12.830 1.981 1.00 0.00 C ATOM 438 NZ LYS A 31 -0.779 13.436 2.245 1.00 0.00 N ATOM 439 OXT LYS A 31 0.350 11.160 5.130 1.00 0.00 O ATOM 0 H LYS A 31 -1.159 8.013 2.607 1.00 0.00 H new ATOM 0 HA LYS A 31 1.119 9.410 3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.188 11.251 2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.270 9.713 1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.010 9.515 1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.311 10.291 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.274 11.858 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.987 11.561 0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.784 13.591 1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.551 12.492 2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.869 14.471 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.412 13.085 3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.123 13.175 1.482 1.00 0.00 H new