USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 182 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 GLN : amide:sc=-0.00194 K(o=0.55,f=-1.7!) USER MOD Set 1.2: A 7 SER OG : rot 42:sc= 0.547 USER MOD Single : A 1 CYS N :NH3+ -137:sc= 0.57 (180deg=0.0441) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= 1.23 (180deg=0.846) USER MOD Single : A 4 LYS NZ :NH3+ -159:sc=-0.00599 (180deg=-0.196) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -1.01 (180deg=-1.45) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0778 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -31:sc= 0.382 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -74:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ -105:sc= -0.357 (180deg=-3.53!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.746 -1.093 7.174 1.00 0.00 N ATOM 2 CA CYS A 1 10.354 -0.608 6.951 1.00 0.00 C ATOM 3 C CYS A 1 10.388 0.758 6.241 1.00 0.00 C ATOM 4 O CYS A 1 11.455 1.269 5.953 1.00 0.00 O ATOM 5 CB CYS A 1 9.642 -0.500 8.311 1.00 0.00 C ATOM 6 SG CYS A 1 10.570 0.127 9.735 1.00 0.00 S ATOM 0 H1 CYS A 1 11.801 -2.106 6.945 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.400 -0.564 6.563 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.009 -0.948 8.170 1.00 0.00 H new ATOM 0 HA CYS A 1 9.808 -1.307 6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.770 0.141 8.177 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.272 -1.492 8.569 1.00 0.00 H new ATOM 13 N LYS A 2 9.230 1.317 5.980 1.00 0.00 N ATOM 14 CA LYS A 2 9.155 2.644 5.285 1.00 0.00 C ATOM 15 C LYS A 2 8.953 3.785 6.292 1.00 0.00 C ATOM 16 O LYS A 2 8.178 3.670 7.221 1.00 0.00 O ATOM 17 CB LYS A 2 7.982 2.603 4.271 1.00 0.00 C ATOM 18 CG LYS A 2 7.937 1.246 3.525 1.00 0.00 C ATOM 19 CD LYS A 2 9.134 1.133 2.548 1.00 0.00 C ATOM 20 CE LYS A 2 8.870 0.021 1.510 1.00 0.00 C ATOM 21 NZ LYS A 2 9.468 -1.262 1.971 1.00 0.00 N ATOM 0 H LYS A 2 8.327 0.909 6.220 1.00 0.00 H new ATOM 0 HA LYS A 2 10.093 2.832 4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.039 2.766 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.091 3.414 3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.966 0.427 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.000 1.156 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.290 2.085 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.046 0.914 3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.797 -0.101 1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.295 0.304 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.482 -1.941 1.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.440 -1.094 2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.901 -1.649 2.752 1.00 0.00 H new ATOM 35 N LEU A 3 9.661 4.864 6.073 1.00 0.00 N ATOM 36 CA LEU A 3 9.576 6.054 6.965 1.00 0.00 C ATOM 37 C LEU A 3 8.233 6.797 6.773 1.00 0.00 C ATOM 38 O LEU A 3 7.377 6.346 6.037 1.00 0.00 O ATOM 39 CB LEU A 3 10.795 6.919 6.609 1.00 0.00 C ATOM 40 CG LEU A 3 11.106 7.933 7.733 1.00 0.00 C ATOM 41 CD1 LEU A 3 12.560 7.764 8.220 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.916 9.341 7.159 1.00 0.00 C ATOM 0 H LEU A 3 10.310 4.969 5.293 1.00 0.00 H new ATOM 0 HA LEU A 3 9.596 5.784 8.021 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.662 6.280 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.607 7.451 5.677 1.00 0.00 H new ATOM 0 HG LEU A 3 10.441 7.768 8.580 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.765 8.485 9.012 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.700 6.754 8.604 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.244 7.934 7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.129 10.080 7.931 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.596 9.487 6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.888 9.459 6.817 1.00 0.00 H new ATOM 54 N LYS A 4 8.080 7.913 7.441 1.00 0.00 N ATOM 55 CA LYS A 4 6.820 8.703 7.321 1.00 0.00 C ATOM 56 C LYS A 4 6.711 9.279 5.907 1.00 0.00 C ATOM 57 O LYS A 4 7.637 9.865 5.380 1.00 0.00 O ATOM 58 CB LYS A 4 6.846 9.831 8.370 1.00 0.00 C ATOM 59 CG LYS A 4 5.404 10.344 8.629 1.00 0.00 C ATOM 60 CD LYS A 4 5.074 11.552 7.710 1.00 0.00 C ATOM 61 CE LYS A 4 5.334 12.870 8.460 1.00 0.00 C ATOM 62 NZ LYS A 4 4.278 13.089 9.491 1.00 0.00 N ATOM 0 H LYS A 4 8.779 8.312 8.068 1.00 0.00 H new ATOM 0 HA LYS A 4 5.953 8.067 7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.284 9.466 9.299 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.476 10.650 8.021 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.690 9.540 8.451 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.300 10.637 9.674 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.685 11.511 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.032 11.504 7.392 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.315 12.841 8.934 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.344 13.702 7.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.239 14.098 9.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.357 12.789 9.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.502 12.532 10.341 1.00 0.00 H new ATOM 76 N GLY A 5 5.547 9.071 5.355 1.00 0.00 N ATOM 77 CA GLY A 5 5.209 9.534 3.980 1.00 0.00 C ATOM 78 C GLY A 5 6.124 8.862 2.948 1.00 0.00 C ATOM 79 O GLY A 5 6.347 9.393 1.877 1.00 0.00 O ATOM 0 H GLY A 5 4.786 8.578 5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.168 9.302 3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.315 10.617 3.918 1.00 0.00 H new ATOM 83 N GLN A 6 6.620 7.706 3.315 1.00 0.00 N ATOM 84 CA GLN A 6 7.531 6.925 2.427 1.00 0.00 C ATOM 85 C GLN A 6 6.700 5.956 1.586 1.00 0.00 C ATOM 86 O GLN A 6 5.573 5.647 1.923 1.00 0.00 O ATOM 87 CB GLN A 6 8.536 6.168 3.323 1.00 0.00 C ATOM 88 CG GLN A 6 9.603 5.410 2.500 1.00 0.00 C ATOM 89 CD GLN A 6 10.397 6.390 1.631 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.290 6.396 0.421 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.204 7.234 2.215 1.00 0.00 N ATOM 0 H GLN A 6 6.426 7.263 4.213 1.00 0.00 H new ATOM 0 HA GLN A 6 8.078 7.578 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.030 6.876 3.989 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.996 5.461 3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.278 4.877 3.170 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.123 4.661 1.870 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.296 7.232 3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.742 7.896 1.655 1.00 0.00 H new ATOM 100 N SER A 7 7.297 5.510 0.510 1.00 0.00 N ATOM 101 CA SER A 7 6.619 4.560 -0.409 1.00 0.00 C ATOM 102 C SER A 7 6.275 3.247 0.306 1.00 0.00 C ATOM 103 O SER A 7 7.138 2.493 0.710 1.00 0.00 O ATOM 104 CB SER A 7 7.540 4.286 -1.594 1.00 0.00 C ATOM 105 OG SER A 7 8.785 3.894 -1.028 1.00 0.00 O ATOM 0 H SER A 7 8.242 5.772 0.229 1.00 0.00 H new ATOM 0 HA SER A 7 5.684 5.003 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.135 3.501 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.654 5.174 -2.215 1.00 0.00 H new ATOM 0 HG SER A 7 8.625 3.288 -0.274 1.00 0.00 H new ATOM 111 N CYS A 8 4.994 3.040 0.428 1.00 0.00 N ATOM 112 CA CYS A 8 4.434 1.821 1.091 1.00 0.00 C ATOM 113 C CYS A 8 3.169 1.404 0.329 1.00 0.00 C ATOM 114 O CYS A 8 2.917 1.875 -0.764 1.00 0.00 O ATOM 115 CB CYS A 8 4.095 2.178 2.531 1.00 0.00 C ATOM 116 SG CYS A 8 2.774 3.404 2.689 1.00 0.00 S ATOM 0 H CYS A 8 4.285 3.687 0.084 1.00 0.00 H new ATOM 0 HA CYS A 8 5.147 0.997 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.802 1.272 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.991 2.558 3.022 1.00 0.00 H new ATOM 121 N ARG A 9 2.412 0.527 0.939 1.00 0.00 N ATOM 122 CA ARG A 9 1.144 0.025 0.325 1.00 0.00 C ATOM 123 C ARG A 9 0.079 -0.101 1.421 1.00 0.00 C ATOM 124 O ARG A 9 0.346 -0.625 2.488 1.00 0.00 O ATOM 125 CB ARG A 9 1.393 -1.351 -0.316 1.00 0.00 C ATOM 126 CG ARG A 9 2.084 -1.178 -1.687 1.00 0.00 C ATOM 127 CD ARG A 9 2.538 -2.553 -2.205 1.00 0.00 C ATOM 128 NE ARG A 9 3.618 -3.055 -1.301 1.00 0.00 N ATOM 129 CZ ARG A 9 4.187 -4.219 -1.489 1.00 0.00 C ATOM 130 NH1 ARG A 9 3.823 -4.984 -2.485 1.00 0.00 N ATOM 131 NH2 ARG A 9 5.120 -4.584 -0.654 1.00 0.00 N ATOM 0 H ARG A 9 2.624 0.130 1.854 1.00 0.00 H new ATOM 0 HA ARG A 9 0.803 0.719 -0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.015 -1.960 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.448 -1.880 -0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.397 -0.718 -2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.941 -0.511 -1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.700 -3.250 -2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.905 -2.472 -3.228 1.00 0.00 H new ATOM 0 HE ARG A 9 3.919 -2.476 -0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.090 -4.675 -3.124 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.272 -5.889 -2.623 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.385 -3.969 0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.585 -5.484 -0.770 1.00 0.00 H new ATOM 145 N LYS A 10 -1.101 0.383 1.122 1.00 0.00 N ATOM 146 CA LYS A 10 -2.226 0.320 2.101 1.00 0.00 C ATOM 147 C LYS A 10 -2.556 -1.159 2.265 1.00 0.00 C ATOM 148 O LYS A 10 -2.328 -1.929 1.351 1.00 0.00 O ATOM 149 CB LYS A 10 -3.450 1.093 1.545 1.00 0.00 C ATOM 150 CG LYS A 10 -3.708 0.764 0.046 1.00 0.00 C ATOM 151 CD LYS A 10 -3.227 1.941 -0.835 1.00 0.00 C ATOM 152 CE LYS A 10 -3.086 1.470 -2.290 1.00 0.00 C ATOM 153 NZ LYS A 10 -2.713 2.620 -3.160 1.00 0.00 N ATOM 0 H LYS A 10 -1.333 0.823 0.232 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.960 0.773 3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.335 0.842 2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.286 2.165 1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.182 -0.150 -0.232 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.770 0.583 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.937 2.766 -0.776 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.271 2.316 -0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.327 0.690 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.024 1.032 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.833 2.353 -4.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.325 3.432 -2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.720 2.878 -2.987 1.00 0.00 H new ATOM 167 N THR A 11 -3.072 -1.513 3.415 1.00 0.00 N ATOM 168 CA THR A 11 -3.437 -2.941 3.702 1.00 0.00 C ATOM 169 C THR A 11 -2.169 -3.792 3.941 1.00 0.00 C ATOM 170 O THR A 11 -2.256 -4.882 4.473 1.00 0.00 O ATOM 171 CB THR A 11 -4.246 -3.540 2.505 1.00 0.00 C ATOM 172 OG1 THR A 11 -5.171 -2.528 2.126 1.00 0.00 O ATOM 173 CG2 THR A 11 -5.135 -4.688 2.954 1.00 0.00 C ATOM 0 H THR A 11 -3.260 -0.866 4.181 1.00 0.00 H new ATOM 0 HA THR A 11 -4.051 -2.961 4.603 1.00 0.00 H new ATOM 0 HB THR A 11 -3.549 -3.869 1.734 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.712 -2.845 1.372 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.683 -5.081 2.097 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.520 -5.478 3.384 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.841 -4.330 3.703 1.00 0.00 H new ATOM 181 N SER A 12 -1.033 -3.265 3.545 1.00 0.00 N ATOM 182 CA SER A 12 0.273 -3.974 3.713 1.00 0.00 C ATOM 183 C SER A 12 1.006 -3.394 4.928 1.00 0.00 C ATOM 184 O SER A 12 1.751 -4.095 5.585 1.00 0.00 O ATOM 185 CB SER A 12 1.117 -3.771 2.443 1.00 0.00 C ATOM 186 OG SER A 12 2.202 -4.676 2.595 1.00 0.00 O ATOM 0 H SER A 12 -0.958 -2.350 3.101 1.00 0.00 H new ATOM 0 HA SER A 12 0.107 -5.040 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.541 -3.988 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.466 -2.742 2.357 1.00 0.00 H new ATOM 0 HG SER A 12 2.794 -4.610 1.817 1.00 0.00 H new ATOM 192 N TYR A 13 0.763 -2.127 5.181 1.00 0.00 N ATOM 193 CA TYR A 13 1.399 -1.406 6.332 1.00 0.00 C ATOM 194 C TYR A 13 2.923 -1.590 6.312 1.00 0.00 C ATOM 195 O TYR A 13 3.558 -1.841 7.318 1.00 0.00 O ATOM 196 CB TYR A 13 0.785 -1.954 7.648 1.00 0.00 C ATOM 197 CG TYR A 13 -0.665 -1.458 7.745 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.681 -2.094 7.057 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.971 -0.361 8.524 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.978 -1.636 7.147 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.267 0.098 8.613 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.280 -0.538 7.925 1.00 0.00 C ATOM 203 OH TYR A 13 -4.578 -0.078 8.015 1.00 0.00 O ATOM 0 H TYR A 13 0.134 -1.549 4.623 1.00 0.00 H new ATOM 0 HA TYR A 13 1.205 -0.336 6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.815 -3.044 7.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.362 -1.612 8.508 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.457 -2.955 6.445 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.187 0.143 9.069 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.764 -2.141 6.604 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.491 0.960 9.224 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.608 0.703 8.607 1.00 0.00 H new ATOM 213 N ASP A 14 3.453 -1.453 5.122 1.00 0.00 N ATOM 214 CA ASP A 14 4.923 -1.596 4.890 1.00 0.00 C ATOM 215 C ASP A 14 5.735 -0.622 5.763 1.00 0.00 C ATOM 216 O ASP A 14 6.889 -0.866 6.060 1.00 0.00 O ATOM 217 CB ASP A 14 5.201 -1.334 3.389 1.00 0.00 C ATOM 218 CG ASP A 14 6.394 -2.170 2.885 1.00 0.00 C ATOM 219 OD1 ASP A 14 7.404 -2.169 3.572 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.230 -2.769 1.834 1.00 0.00 O ATOM 0 H ASP A 14 2.914 -1.243 4.282 1.00 0.00 H new ATOM 0 HA ASP A 14 5.233 -2.604 5.167 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.313 -1.575 2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.406 -0.275 3.235 1.00 0.00 H new ATOM 225 N CYS A 15 5.095 0.454 6.149 1.00 0.00 N ATOM 226 CA CYS A 15 5.772 1.477 6.999 1.00 0.00 C ATOM 227 C CYS A 15 6.049 0.990 8.418 1.00 0.00 C ATOM 228 O CYS A 15 5.379 0.125 8.948 1.00 0.00 O ATOM 229 CB CYS A 15 4.904 2.741 7.077 1.00 0.00 C ATOM 230 SG CYS A 15 3.908 3.122 5.620 1.00 0.00 S ATOM 0 H CYS A 15 4.127 0.667 5.909 1.00 0.00 H new ATOM 0 HA CYS A 15 6.732 1.685 6.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.235 2.644 7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.556 3.591 7.277 1.00 0.00 H new ATOM 235 N CYS A 16 7.064 1.606 8.959 1.00 0.00 N ATOM 236 CA CYS A 16 7.553 1.333 10.338 1.00 0.00 C ATOM 237 C CYS A 16 6.394 1.512 11.314 1.00 0.00 C ATOM 238 O CYS A 16 5.983 0.608 12.014 1.00 0.00 O ATOM 239 CB CYS A 16 8.660 2.310 10.608 1.00 0.00 C ATOM 240 SG CYS A 16 10.211 2.113 9.695 1.00 0.00 S ATOM 0 H CYS A 16 7.600 2.325 8.473 1.00 0.00 H new ATOM 0 HA CYS A 16 7.928 0.316 10.452 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.278 3.311 10.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.891 2.266 11.672 1.00 0.00 H new ATOM 245 N SER A 17 5.924 2.726 11.286 1.00 0.00 N ATOM 246 CA SER A 17 4.781 3.155 12.146 1.00 0.00 C ATOM 247 C SER A 17 3.445 2.631 11.584 1.00 0.00 C ATOM 248 O SER A 17 2.417 2.790 12.214 1.00 0.00 O ATOM 249 CB SER A 17 4.776 4.693 12.200 1.00 0.00 C ATOM 250 OG SER A 17 3.854 5.017 13.233 1.00 0.00 O ATOM 0 H SER A 17 6.294 3.463 10.685 1.00 0.00 H new ATOM 0 HA SER A 17 4.897 2.743 13.148 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.769 5.084 12.419 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.468 5.121 11.246 1.00 0.00 H new ATOM 0 HG SER A 17 3.154 4.332 13.273 1.00 0.00 H new ATOM 256 N GLY A 18 3.495 2.024 10.420 1.00 0.00 N ATOM 257 CA GLY A 18 2.254 1.480 9.780 1.00 0.00 C ATOM 258 C GLY A 18 1.325 2.643 9.401 1.00 0.00 C ATOM 259 O GLY A 18 0.116 2.519 9.398 1.00 0.00 O ATOM 0 H GLY A 18 4.350 1.882 9.882 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.512 0.902 8.893 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.745 0.802 10.465 1.00 0.00 H new ATOM 263 N SER A 19 1.952 3.748 9.091 1.00 0.00 N ATOM 264 CA SER A 19 1.232 4.997 8.696 1.00 0.00 C ATOM 265 C SER A 19 0.561 4.887 7.317 1.00 0.00 C ATOM 266 O SER A 19 -0.277 5.702 6.978 1.00 0.00 O ATOM 267 CB SER A 19 2.252 6.139 8.692 1.00 0.00 C ATOM 268 OG SER A 19 1.878 6.980 9.774 1.00 0.00 O ATOM 0 H SER A 19 2.968 3.839 9.096 1.00 0.00 H new ATOM 0 HA SER A 19 0.430 5.179 9.412 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.266 5.761 8.820 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.231 6.682 7.747 1.00 0.00 H new ATOM 0 HG SER A 19 2.498 7.737 9.829 1.00 0.00 H new ATOM 274 N CYS A 20 0.961 3.888 6.573 1.00 0.00 N ATOM 275 CA CYS A 20 0.395 3.659 5.203 1.00 0.00 C ATOM 276 C CYS A 20 -1.125 3.743 5.088 1.00 0.00 C ATOM 277 O CYS A 20 -1.855 3.277 5.940 1.00 0.00 O ATOM 278 CB CYS A 20 0.837 2.288 4.686 1.00 0.00 C ATOM 279 SG CYS A 20 1.095 2.303 2.898 1.00 0.00 S ATOM 0 H CYS A 20 1.667 3.209 6.859 1.00 0.00 H new ATOM 0 HA CYS A 20 0.789 4.481 4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.759 1.991 5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.083 1.543 4.939 1.00 0.00 H new ATOM 284 N GLY A 21 -1.525 4.355 4.001 1.00 0.00 N ATOM 285 CA GLY A 21 -2.976 4.544 3.697 1.00 0.00 C ATOM 286 C GLY A 21 -3.194 5.836 2.901 1.00 0.00 C ATOM 287 O GLY A 21 -4.318 6.257 2.709 1.00 0.00 O ATOM 0 H GLY A 21 -0.893 4.739 3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.348 3.692 3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.546 4.581 4.625 1.00 0.00 H new ATOM 291 N ARG A 22 -2.106 6.419 2.461 1.00 0.00 N ATOM 292 CA ARG A 22 -2.158 7.684 1.671 1.00 0.00 C ATOM 293 C ARG A 22 -2.130 7.360 0.163 1.00 0.00 C ATOM 294 O ARG A 22 -1.643 8.136 -0.635 1.00 0.00 O ATOM 295 CB ARG A 22 -0.945 8.546 2.094 1.00 0.00 C ATOM 296 CG ARG A 22 -1.322 10.047 2.066 1.00 0.00 C ATOM 297 CD ARG A 22 -1.477 10.591 3.499 1.00 0.00 C ATOM 298 NE ARG A 22 -1.181 12.058 3.464 1.00 0.00 N ATOM 299 CZ ARG A 22 -1.137 12.775 4.560 1.00 0.00 C ATOM 300 NH1 ARG A 22 -1.356 12.223 5.724 1.00 0.00 N ATOM 301 NH2 ARG A 22 -0.869 14.046 4.447 1.00 0.00 N ATOM 0 H ARG A 22 -1.164 6.061 2.621 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.079 8.235 1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.620 8.264 3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.106 8.361 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.554 10.611 1.538 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.253 10.184 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.487 10.413 3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.795 10.079 4.178 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.010 12.510 2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.563 11.226 5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.320 12.789 6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.702 14.452 3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.827 14.634 5.279 1.00 0.00 H new ATOM 315 N SER A 23 -2.662 6.200 -0.141 1.00 0.00 N ATOM 316 CA SER A 23 -2.769 5.639 -1.530 1.00 0.00 C ATOM 317 C SER A 23 -1.413 5.185 -2.101 1.00 0.00 C ATOM 318 O SER A 23 -1.202 5.175 -3.299 1.00 0.00 O ATOM 319 CB SER A 23 -3.449 6.721 -2.461 1.00 0.00 C ATOM 320 OG SER A 23 -2.427 7.538 -3.017 1.00 0.00 O ATOM 0 H SER A 23 -3.052 5.579 0.567 1.00 0.00 H new ATOM 0 HA SER A 23 -3.384 4.740 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.020 6.236 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.150 7.328 -1.888 1.00 0.00 H new ATOM 0 HG SER A 23 -2.086 8.148 -2.330 1.00 0.00 H new ATOM 326 N GLY A 24 -0.538 4.817 -1.201 1.00 0.00 N ATOM 327 CA GLY A 24 0.831 4.348 -1.582 1.00 0.00 C ATOM 328 C GLY A 24 1.914 5.076 -0.776 1.00 0.00 C ATOM 329 O GLY A 24 3.088 4.903 -1.038 1.00 0.00 O ATOM 0 H GLY A 24 -0.718 4.822 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.910 3.274 -1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.992 4.516 -2.647 1.00 0.00 H new ATOM 333 N LYS A 25 1.482 5.866 0.177 1.00 0.00 N ATOM 334 CA LYS A 25 2.429 6.639 1.043 1.00 0.00 C ATOM 335 C LYS A 25 2.059 6.431 2.518 1.00 0.00 C ATOM 336 O LYS A 25 0.927 6.119 2.845 1.00 0.00 O ATOM 337 CB LYS A 25 2.343 8.138 0.589 1.00 0.00 C ATOM 338 CG LYS A 25 2.604 9.158 1.710 1.00 0.00 C ATOM 339 CD LYS A 25 2.255 10.582 1.216 1.00 0.00 C ATOM 340 CE LYS A 25 1.940 11.494 2.420 1.00 0.00 C ATOM 341 NZ LYS A 25 3.187 11.819 3.167 1.00 0.00 N ATOM 0 H LYS A 25 0.496 6.010 0.395 1.00 0.00 H new ATOM 0 HA LYS A 25 3.460 6.301 0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.064 8.304 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.354 8.322 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.005 8.910 2.586 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.649 9.116 2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.088 10.993 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.398 10.543 0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.466 12.413 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.230 10.999 3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.216 11.270 4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.014 11.579 2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.203 12.835 3.390 1.00 0.00 H new ATOM 355 N CYS A 26 3.052 6.615 3.358 1.00 0.00 N ATOM 356 CA CYS A 26 2.847 6.446 4.822 1.00 0.00 C ATOM 357 C CYS A 26 2.235 7.703 5.455 1.00 0.00 C ATOM 358 O CYS A 26 2.897 8.524 6.058 1.00 0.00 O ATOM 359 CB CYS A 26 4.218 6.081 5.405 1.00 0.00 C ATOM 360 SG CYS A 26 4.962 4.585 4.717 1.00 0.00 S ATOM 0 H CYS A 26 3.999 6.877 3.084 1.00 0.00 H new ATOM 0 HA CYS A 26 2.128 5.656 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.900 6.916 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.117 5.956 6.483 1.00 0.00 H new HETATM 365 N NH2 A 27 0.948 7.877 5.330 1.00 0.00 N TER 368 NH2 A 27