USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0.0542 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= -0.0223 (180deg=-0.936) USER MOD Single : A 20 THR OG1 : rot 16:sc= 0.389 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.151 K(o=0.15,f=-4.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.46 K(o=0.46,f=-4.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0479 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00951 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -12.811 -1.048 1.170 1.00 0.00 N ATOM 84 CA CYS A 6 -11.643 -1.602 0.495 1.00 0.00 C ATOM 85 C CYS A 6 -11.698 -3.148 0.397 1.00 0.00 C ATOM 86 O CYS A 6 -12.370 -3.802 1.205 1.00 0.00 O ATOM 87 CB CYS A 6 -10.402 -1.122 1.264 1.00 0.00 C ATOM 88 SG CYS A 6 -9.825 0.553 0.858 1.00 0.00 S ATOM 0 HA CYS A 6 -11.610 -1.252 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.620 -1.163 2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.588 -1.822 1.078 1.00 0.00 H new ATOM 93 N PRO A 7 -10.989 -3.751 -0.578 1.00 0.00 N ATOM 94 CA PRO A 7 -11.033 -5.187 -0.838 1.00 0.00 C ATOM 95 C PRO A 7 -10.256 -5.998 0.214 1.00 0.00 C ATOM 96 O PRO A 7 -9.477 -5.459 1.005 1.00 0.00 O ATOM 97 CB PRO A 7 -10.450 -5.345 -2.249 1.00 0.00 C ATOM 98 CG PRO A 7 -9.448 -4.198 -2.351 1.00 0.00 C ATOM 99 CD PRO A 7 -10.092 -3.093 -1.516 1.00 0.00 C ATOM 0 HA PRO A 7 -12.048 -5.579 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.966 -6.313 -2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.223 -5.271 -3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.471 -4.481 -1.959 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.298 -3.886 -3.384 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.334 -2.515 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.639 -2.396 -2.151 1.00 0.00 H new ATOM 107 N LYS A 8 -10.448 -7.322 0.186 1.00 0.00 N ATOM 108 CA LYS A 8 -9.883 -8.321 1.104 1.00 0.00 C ATOM 109 C LYS A 8 -8.895 -9.299 0.441 1.00 0.00 C ATOM 110 O LYS A 8 -8.471 -10.276 1.060 1.00 0.00 O ATOM 111 CB LYS A 8 -11.051 -9.021 1.825 1.00 0.00 C ATOM 112 CG LYS A 8 -12.157 -9.564 0.900 1.00 0.00 C ATOM 113 CD LYS A 8 -13.167 -10.414 1.683 1.00 0.00 C ATOM 114 CE LYS A 8 -14.375 -10.744 0.799 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.330 -11.647 1.493 1.00 0.00 N ATOM 0 H LYS A 8 -11.040 -7.753 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.258 -7.810 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.652 -9.848 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.499 -8.317 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.673 -8.733 0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.710 -10.164 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.693 -11.335 2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.494 -9.876 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.884 -9.822 0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.034 -11.214 -0.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.135 -11.849 0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.851 -12.537 1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.674 -11.188 2.360 1.00 0.00 H new ATOM 129 N ILE A 9 -8.524 -9.036 -0.814 1.00 0.00 N ATOM 130 CA ILE A 9 -7.549 -9.816 -1.596 1.00 0.00 C ATOM 131 C ILE A 9 -6.149 -9.680 -0.971 1.00 0.00 C ATOM 132 O ILE A 9 -5.757 -8.616 -0.482 1.00 0.00 O ATOM 133 CB ILE A 9 -7.524 -9.383 -3.085 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.948 -9.280 -3.692 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.669 -10.352 -3.928 1.00 0.00 C ATOM 136 CD1 ILE A 9 -9.002 -8.661 -5.097 1.00 0.00 C ATOM 0 H ILE A 9 -8.905 -8.247 -1.336 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.857 -10.861 -1.569 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.075 -8.390 -3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.384 -10.278 -3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.571 -8.686 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.668 -10.026 -4.968 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.647 -10.359 -3.549 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.087 -11.357 -3.863 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.036 -8.629 -5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.599 -7.649 -5.064 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.409 -9.265 -5.784 1.00 0.00 H new ATOM 148 N LEU A 10 -5.386 -10.768 -1.022 1.00 0.00 N ATOM 149 CA LEU A 10 -4.023 -10.901 -0.497 1.00 0.00 C ATOM 150 C LEU A 10 -3.002 -10.386 -1.539 1.00 0.00 C ATOM 151 O LEU A 10 -2.290 -11.166 -2.177 1.00 0.00 O ATOM 152 CB LEU A 10 -3.817 -12.374 -0.065 1.00 0.00 C ATOM 153 CG LEU A 10 -2.800 -12.605 1.071 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.720 -14.101 1.385 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.383 -12.125 0.762 1.00 0.00 C ATOM 0 H LEU A 10 -5.717 -11.631 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.863 -10.282 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.780 -12.779 0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.497 -12.947 -0.935 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.167 -12.017 1.912 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.002 -14.266 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.701 -14.460 1.696 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.401 -14.643 0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.736 -12.327 1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.003 -12.651 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.397 -11.053 0.563 1.00 0.00 H new ATOM 167 N LYS A 11 -2.950 -9.060 -1.737 1.00 0.00 N ATOM 168 CA LYS A 11 -2.054 -8.377 -2.695 1.00 0.00 C ATOM 169 C LYS A 11 -1.389 -7.141 -2.059 1.00 0.00 C ATOM 170 O LYS A 11 -1.680 -6.015 -2.468 1.00 0.00 O ATOM 171 CB LYS A 11 -2.828 -8.067 -4.003 1.00 0.00 C ATOM 172 CG LYS A 11 -2.782 -9.201 -5.042 1.00 0.00 C ATOM 173 CD LYS A 11 -1.409 -9.441 -5.708 1.00 0.00 C ATOM 174 CE LYS A 11 -1.031 -8.453 -6.829 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.524 -7.143 -6.337 1.00 0.00 N ATOM 0 H LYS A 11 -3.545 -8.411 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.230 -9.038 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.869 -7.857 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.417 -7.162 -4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.098 -10.125 -4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.511 -8.984 -5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.639 -9.400 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.396 -10.451 -6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.270 -8.911 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.905 -8.280 -7.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.138 -6.743 -7.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.322 -6.490 -6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.033 -7.279 -5.431 1.00 0.00 H new ATOM 189 N PRO A 12 -0.501 -7.330 -1.063 1.00 0.00 N ATOM 190 CA PRO A 12 0.152 -6.234 -0.351 1.00 0.00 C ATOM 191 C PRO A 12 1.124 -5.447 -1.236 1.00 0.00 C ATOM 192 O PRO A 12 1.456 -5.847 -2.355 1.00 0.00 O ATOM 193 CB PRO A 12 0.833 -6.882 0.860 1.00 0.00 C ATOM 194 CG PRO A 12 1.080 -8.321 0.436 1.00 0.00 C ATOM 195 CD PRO A 12 -0.080 -8.611 -0.514 1.00 0.00 C ATOM 0 HA PRO A 12 -0.570 -5.480 -0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.766 -6.376 1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.199 -6.833 1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.044 -8.434 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.079 -8.998 1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.231 -9.289 -1.309 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.902 -9.094 0.015 1.00 0.00 H new ATOM 203 N VAL A 13 1.569 -4.300 -0.725 1.00 0.00 N ATOM 204 CA VAL A 13 2.413 -3.306 -1.410 1.00 0.00 C ATOM 205 C VAL A 13 3.373 -2.638 -0.424 1.00 0.00 C ATOM 206 O VAL A 13 3.123 -2.641 0.786 1.00 0.00 O ATOM 207 CB VAL A 13 1.551 -2.225 -2.101 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.660 -2.805 -3.204 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.652 -1.467 -1.117 1.00 0.00 C ATOM 0 H VAL A 13 1.342 -4.019 0.229 1.00 0.00 H new ATOM 0 HA VAL A 13 2.990 -3.835 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 13 2.273 -1.535 -2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.075 -2.005 -3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.283 -3.276 -3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.013 -3.548 -2.775 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.070 -0.721 -1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.023 -2.168 -0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.269 -0.972 -0.367 1.00 0.00 H new ATOM 219 N CYS A 14 4.421 -1.993 -0.939 1.00 0.00 N ATOM 220 CA CYS A 14 5.273 -1.081 -0.178 1.00 0.00 C ATOM 221 C CYS A 14 4.909 0.369 -0.530 1.00 0.00 C ATOM 222 O CYS A 14 4.965 0.737 -1.704 1.00 0.00 O ATOM 223 CB CYS A 14 6.753 -1.365 -0.472 1.00 0.00 C ATOM 224 SG CYS A 14 7.848 -0.666 0.788 1.00 0.00 S ATOM 0 H CYS A 14 4.705 -2.092 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 14 5.110 -1.234 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.910 -2.442 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.014 -0.952 -1.447 1.00 0.00 H new ATOM 229 N GLY A 15 4.520 1.196 0.444 1.00 0.00 N ATOM 230 CA GLY A 15 4.258 2.631 0.234 1.00 0.00 C ATOM 231 C GLY A 15 5.542 3.468 0.151 1.00 0.00 C ATOM 232 O GLY A 15 6.613 3.001 0.542 1.00 0.00 O ATOM 0 H GLY A 15 4.376 0.892 1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.687 2.760 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.639 3.005 1.049 1.00 0.00 H new ATOM 236 N SER A 16 5.455 4.726 -0.301 1.00 0.00 N ATOM 237 CA SER A 16 6.635 5.615 -0.415 1.00 0.00 C ATOM 238 C SER A 16 7.291 5.985 0.929 1.00 0.00 C ATOM 239 O SER A 16 8.445 6.412 0.948 1.00 0.00 O ATOM 240 CB SER A 16 6.295 6.893 -1.190 1.00 0.00 C ATOM 241 OG SER A 16 5.779 6.582 -2.475 1.00 0.00 O ATOM 0 H SER A 16 4.580 5.159 -0.596 1.00 0.00 H new ATOM 0 HA SER A 16 7.370 5.027 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.564 7.478 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.188 7.510 -1.291 1.00 0.00 H new ATOM 0 HG SER A 16 5.567 7.411 -2.952 1.00 0.00 H new ATOM 247 N ASP A 17 6.607 5.767 2.059 1.00 0.00 N ATOM 248 CA ASP A 17 7.188 5.838 3.413 1.00 0.00 C ATOM 249 C ASP A 17 8.078 4.624 3.777 1.00 0.00 C ATOM 250 O ASP A 17 8.719 4.624 4.832 1.00 0.00 O ATOM 251 CB ASP A 17 6.059 5.990 4.452 1.00 0.00 C ATOM 252 CG ASP A 17 5.410 7.387 4.462 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.120 8.407 4.289 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.182 7.471 4.704 1.00 0.00 O ATOM 0 H ASP A 17 5.615 5.531 2.062 1.00 0.00 H new ATOM 0 HA ASP A 17 7.843 6.709 3.424 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.290 5.244 4.252 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.459 5.778 5.444 1.00 0.00 H new ATOM 259 N GLY A 18 8.138 3.585 2.931 1.00 0.00 N ATOM 260 CA GLY A 18 8.913 2.357 3.159 1.00 0.00 C ATOM 261 C GLY A 18 8.198 1.300 4.017 1.00 0.00 C ATOM 262 O GLY A 18 8.857 0.429 4.591 1.00 0.00 O ATOM 0 H GLY A 18 7.634 3.576 2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.162 1.915 2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.854 2.621 3.641 1.00 0.00 H new ATOM 266 N ARG A 19 6.865 1.386 4.136 1.00 0.00 N ATOM 267 CA ARG A 19 6.006 0.549 5.000 1.00 0.00 C ATOM 268 C ARG A 19 5.133 -0.399 4.172 1.00 0.00 C ATOM 269 O ARG A 19 4.785 -0.104 3.030 1.00 0.00 O ATOM 270 CB ARG A 19 5.167 1.493 5.885 1.00 0.00 C ATOM 271 CG ARG A 19 4.663 0.953 7.235 1.00 0.00 C ATOM 272 CD ARG A 19 3.282 0.281 7.173 1.00 0.00 C ATOM 273 NE ARG A 19 2.643 0.229 8.502 1.00 0.00 N ATOM 274 CZ ARG A 19 1.925 1.175 9.085 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.698 2.324 8.514 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.422 0.984 10.270 1.00 0.00 N ATOM 0 H ARG A 19 6.326 2.073 3.609 1.00 0.00 H new ATOM 0 HA ARG A 19 6.618 -0.094 5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.763 2.384 6.082 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.299 1.811 5.307 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.387 0.234 7.618 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.622 1.775 7.949 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.641 0.828 6.482 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.386 -0.730 6.779 1.00 0.00 H new ATOM 0 HE ARG A 19 2.769 -0.634 9.031 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.079 2.517 7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.140 3.030 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.580 0.101 10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.869 1.718 10.714 1.00 0.00 H new ATOM 290 N THR A 20 4.753 -1.516 4.783 1.00 0.00 N ATOM 291 CA THR A 20 3.966 -2.612 4.178 1.00 0.00 C ATOM 292 C THR A 20 2.500 -2.575 4.622 1.00 0.00 C ATOM 293 O THR A 20 2.189 -2.726 5.805 1.00 0.00 O ATOM 294 CB THR A 20 4.595 -3.982 4.485 1.00 0.00 C ATOM 295 OG1 THR A 20 5.793 -4.116 3.747 1.00 0.00 O ATOM 296 CG2 THR A 20 3.726 -5.171 4.077 1.00 0.00 C ATOM 0 H THR A 20 4.990 -1.701 5.758 1.00 0.00 H new ATOM 0 HA THR A 20 3.985 -2.462 3.099 1.00 0.00 H new ATOM 0 HB THR A 20 4.737 -4.001 5.566 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.080 -3.236 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.239 -6.100 4.327 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.776 -5.127 4.610 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.542 -5.136 3.003 1.00 0.00 H new ATOM 304 N TYR A 21 1.599 -2.393 3.658 1.00 0.00 N ATOM 305 CA TYR A 21 0.145 -2.393 3.774 1.00 0.00 C ATOM 306 C TYR A 21 -0.450 -3.702 3.229 1.00 0.00 C ATOM 307 O TYR A 21 0.207 -4.413 2.468 1.00 0.00 O ATOM 308 CB TYR A 21 -0.331 -1.204 2.940 1.00 0.00 C ATOM 309 CG TYR A 21 0.160 0.133 3.470 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.503 0.757 4.546 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.329 0.710 2.936 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.001 1.958 5.086 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.844 1.899 3.486 1.00 0.00 C ATOM 314 CZ TYR A 21 1.179 2.527 4.560 1.00 0.00 C ATOM 315 OH TYR A 21 1.701 3.659 5.105 1.00 0.00 O ATOM 0 H TYR A 21 1.894 -2.228 2.696 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.172 -2.315 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.012 -1.328 1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.421 -1.199 2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.398 0.314 4.958 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.831 0.239 2.103 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.518 2.442 5.901 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.749 2.331 3.085 1.00 0.00 H new ATOM 0 HH TYR A 21 2.515 3.911 4.620 1.00 0.00 H new ATOM 325 N ALA A 22 -1.706 -4.010 3.567 1.00 0.00 N ATOM 326 CA ALA A 22 -2.357 -5.275 3.189 1.00 0.00 C ATOM 327 C ALA A 22 -2.795 -5.331 1.712 1.00 0.00 C ATOM 328 O ALA A 22 -2.889 -6.414 1.131 1.00 0.00 O ATOM 329 CB ALA A 22 -3.561 -5.484 4.117 1.00 0.00 C ATOM 0 H ALA A 22 -2.304 -3.389 4.112 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.626 -6.076 3.302 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.063 -6.416 3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.220 -5.531 5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.257 -4.653 4.002 1.00 0.00 H new ATOM 335 N ASN A 23 -3.039 -4.171 1.095 1.00 0.00 N ATOM 336 CA ASN A 23 -3.331 -3.999 -0.325 1.00 0.00 C ATOM 337 C ASN A 23 -3.108 -2.550 -0.771 1.00 0.00 C ATOM 338 O ASN A 23 -2.801 -1.671 0.038 1.00 0.00 O ATOM 339 CB ASN A 23 -4.772 -4.427 -0.643 1.00 0.00 C ATOM 340 CG ASN A 23 -5.808 -3.793 0.267 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.956 -2.580 0.324 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.562 -4.587 0.985 1.00 0.00 N ATOM 0 H ASN A 23 -3.037 -3.285 1.600 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.642 -4.638 -0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.000 -4.166 -1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.846 -5.512 -0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.278 -4.195 1.597 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.433 -5.597 0.933 1.00 0.00 H new ATOM 349 N SER A 24 -3.319 -2.288 -2.061 1.00 0.00 N ATOM 350 CA SER A 24 -3.192 -0.948 -2.618 1.00 0.00 C ATOM 351 C SER A 24 -4.200 0.063 -2.063 1.00 0.00 C ATOM 352 O SER A 24 -3.841 1.214 -1.834 1.00 0.00 O ATOM 353 CB SER A 24 -3.277 -0.974 -4.149 1.00 0.00 C ATOM 354 OG SER A 24 -2.390 -1.946 -4.681 1.00 0.00 O ATOM 0 H SER A 24 -3.582 -2.998 -2.744 1.00 0.00 H new ATOM 0 HA SER A 24 -2.205 -0.607 -2.305 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.298 -1.197 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.030 0.009 -4.549 1.00 0.00 H new ATOM 0 HG SER A 24 -2.458 -1.951 -5.659 1.00 0.00 H new ATOM 360 N CYS A 25 -5.446 -0.355 -1.807 1.00 0.00 N ATOM 361 CA CYS A 25 -6.558 0.486 -1.328 1.00 0.00 C ATOM 362 C CYS A 25 -6.263 1.158 0.018 1.00 0.00 C ATOM 363 O CYS A 25 -6.488 2.351 0.222 1.00 0.00 O ATOM 364 CB CYS A 25 -7.795 -0.401 -1.196 1.00 0.00 C ATOM 365 SG CYS A 25 -9.389 0.461 -1.134 1.00 0.00 S ATOM 0 H CYS A 25 -5.722 -1.329 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.712 1.289 -2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.812 -1.094 -2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.693 -1.000 -0.291 1.00 0.00 H new ATOM 370 N ILE A 26 -5.723 0.372 0.942 1.00 0.00 N ATOM 371 CA ILE A 26 -5.322 0.847 2.281 1.00 0.00 C ATOM 372 C ILE A 26 -4.051 1.697 2.219 1.00 0.00 C ATOM 373 O ILE A 26 -3.962 2.749 2.852 1.00 0.00 O ATOM 374 CB ILE A 26 -5.214 -0.317 3.293 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.470 0.178 4.734 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.904 -1.084 3.305 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.229 -0.845 5.588 1.00 0.00 C ATOM 0 H ILE A 26 -5.546 -0.621 0.792 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.113 1.500 2.650 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.980 -1.010 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.516 0.405 5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.038 1.108 4.698 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.951 -1.873 4.055 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.732 -1.526 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.087 -0.404 3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.380 -0.442 6.590 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.196 -1.054 5.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.651 -1.767 5.651 1.00 0.00 H new ATOM 389 N ALA A 27 -3.101 1.273 1.383 1.00 0.00 N ATOM 390 CA ALA A 27 -1.865 2.006 1.094 1.00 0.00 C ATOM 391 C ALA A 27 -2.094 3.403 0.487 1.00 0.00 C ATOM 392 O ALA A 27 -1.273 4.293 0.713 1.00 0.00 O ATOM 393 CB ALA A 27 -0.991 1.166 0.166 1.00 0.00 C ATOM 0 H ALA A 27 -3.171 0.391 0.876 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.367 2.176 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.070 1.706 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.751 0.220 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.528 0.972 -0.763 1.00 0.00 H new ATOM 399 N ARG A 28 -3.203 3.612 -0.241 1.00 0.00 N ATOM 400 CA ARG A 28 -3.619 4.917 -0.792 1.00 0.00 C ATOM 401 C ARG A 28 -4.521 5.743 0.125 1.00 0.00 C ATOM 402 O ARG A 28 -4.505 6.969 0.046 1.00 0.00 O ATOM 403 CB ARG A 28 -4.260 4.746 -2.180 1.00 0.00 C ATOM 404 CG ARG A 28 -5.618 4.021 -2.180 1.00 0.00 C ATOM 405 CD ARG A 28 -6.323 4.076 -3.545 1.00 0.00 C ATOM 406 NE ARG A 28 -6.656 5.459 -3.949 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.603 6.249 -3.471 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.449 5.856 -2.560 1.00 0.00 N ATOM 409 NH2 ARG A 28 -7.716 7.473 -3.901 1.00 0.00 N ATOM 0 H ARG A 28 -3.853 2.860 -0.470 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.699 5.494 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.390 5.731 -2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.570 4.194 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.469 2.980 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.264 4.469 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.682 3.623 -4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.236 3.482 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.081 5.855 -4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.395 4.907 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.165 6.497 -2.218 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.073 7.826 -4.609 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.448 8.079 -3.529 1.00 0.00 H new ATOM 423 N CYS A 29 -5.287 5.093 1.002 1.00 0.00 N ATOM 424 CA CYS A 29 -6.263 5.727 1.901 1.00 0.00 C ATOM 425 C CYS A 29 -5.645 6.833 2.779 1.00 0.00 C ATOM 426 O CYS A 29 -6.241 7.892 2.984 1.00 0.00 O ATOM 427 CB CYS A 29 -6.898 4.634 2.769 1.00 0.00 C ATOM 428 SG CYS A 29 -8.307 5.173 3.773 1.00 0.00 S ATOM 0 H CYS A 29 -5.247 4.080 1.113 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.019 6.222 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.223 3.820 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.134 4.228 3.431 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.760 4.167 4.460 1.00 0.00 H new ATOM 433 N ASN A 30 -4.420 6.602 3.258 1.00 0.00 N ATOM 434 CA ASN A 30 -3.604 7.539 4.030 1.00 0.00 C ATOM 435 C ASN A 30 -3.063 8.758 3.234 1.00 0.00 C ATOM 436 O ASN A 30 -2.548 9.701 3.840 1.00 0.00 O ATOM 437 CB ASN A 30 -2.472 6.711 4.656 1.00 0.00 C ATOM 438 CG ASN A 30 -1.557 6.090 3.614 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.896 6.771 2.847 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.531 4.786 3.505 1.00 0.00 N ATOM 0 H ASN A 30 -3.948 5.710 3.110 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.233 8.010 4.785 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.884 7.348 5.317 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.902 5.922 5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.961 4.346 2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.081 4.210 4.142 1.00 0.00 H new ATOM 447 N GLY A 31 -3.181 8.764 1.898 1.00 0.00 N ATOM 448 CA GLY A 31 -2.814 9.865 0.995 1.00 0.00 C ATOM 449 C GLY A 31 -1.496 9.693 0.216 1.00 0.00 C ATOM 450 O GLY A 31 -1.213 10.501 -0.673 1.00 0.00 O ATOM 0 H GLY A 31 -3.554 7.960 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.622 10.003 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.749 10.782 1.581 1.00 0.00 H new ATOM 454 N VAL A 32 -0.691 8.667 0.514 1.00 0.00 N ATOM 455 CA VAL A 32 0.573 8.335 -0.183 1.00 0.00 C ATOM 456 C VAL A 32 0.308 7.318 -1.310 1.00 0.00 C ATOM 457 O VAL A 32 -0.756 6.704 -1.377 1.00 0.00 O ATOM 458 CB VAL A 32 1.634 7.829 0.825 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.057 7.791 0.250 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.730 8.743 2.060 1.00 0.00 C ATOM 0 H VAL A 32 -0.902 8.018 1.272 1.00 0.00 H new ATOM 0 HA VAL A 32 0.975 9.237 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 32 1.293 6.824 1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.747 7.427 1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.083 7.125 -0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.352 8.794 -0.057 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.485 8.354 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.008 9.749 1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.765 8.774 2.566 1.00 0.00 H new ATOM 470 N SER A 33 1.256 7.139 -2.225 1.00 0.00 N ATOM 471 CA SER A 33 1.261 6.146 -3.299 1.00 0.00 C ATOM 472 C SER A 33 2.090 4.906 -2.935 1.00 0.00 C ATOM 473 O SER A 33 2.880 4.908 -1.984 1.00 0.00 O ATOM 474 CB SER A 33 1.822 6.792 -4.575 1.00 0.00 C ATOM 475 OG SER A 33 2.827 7.768 -4.312 1.00 0.00 O ATOM 0 H SER A 33 2.095 7.719 -2.239 1.00 0.00 H new ATOM 0 HA SER A 33 0.235 5.814 -3.459 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.238 6.015 -5.216 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.007 7.259 -5.128 1.00 0.00 H new ATOM 0 HG SER A 33 3.148 8.143 -5.158 1.00 0.00 H new ATOM 481 N ILE A 34 1.930 3.825 -3.706 1.00 0.00 N ATOM 482 CA ILE A 34 2.779 2.649 -3.648 1.00 0.00 C ATOM 483 C ILE A 34 4.124 2.945 -4.334 1.00 0.00 C ATOM 484 O ILE A 34 4.168 3.431 -5.467 1.00 0.00 O ATOM 485 CB ILE A 34 2.024 1.419 -4.199 1.00 0.00 C ATOM 486 CG1 ILE A 34 2.011 1.231 -5.734 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.601 1.343 -3.604 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.425 -0.116 -6.179 1.00 0.00 C ATOM 0 H ILE A 34 1.187 3.750 -4.401 1.00 0.00 H new ATOM 0 HA ILE A 34 3.023 2.396 -2.616 1.00 0.00 H new ATOM 0 HB ILE A 34 2.621 0.573 -3.860 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.433 2.037 -6.186 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.030 1.318 -6.112 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.085 0.470 -4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.664 1.261 -2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.048 2.244 -3.868 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.447 -0.181 -7.267 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.016 -0.928 -5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.395 -0.198 -5.831 1.00 0.00 H new ATOM 500 N LYS A 35 5.232 2.668 -3.640 1.00 0.00 N ATOM 501 CA LYS A 35 6.590 2.662 -4.207 1.00 0.00 C ATOM 502 C LYS A 35 6.771 1.486 -5.172 1.00 0.00 C ATOM 503 O LYS A 35 7.307 1.658 -6.266 1.00 0.00 O ATOM 504 CB LYS A 35 7.625 2.620 -3.069 1.00 0.00 C ATOM 505 CG LYS A 35 9.029 2.976 -3.584 1.00 0.00 C ATOM 506 CD LYS A 35 10.081 2.910 -2.470 1.00 0.00 C ATOM 507 CE LYS A 35 11.437 3.360 -3.027 1.00 0.00 C ATOM 508 NZ LYS A 35 12.521 3.231 -2.019 1.00 0.00 N ATOM 0 H LYS A 35 5.213 2.436 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 35 6.743 3.577 -4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.335 3.318 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.639 1.626 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.306 2.291 -4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.015 3.979 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.787 3.549 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.153 1.894 -2.082 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.685 2.763 -3.905 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.368 4.397 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.421 3.545 -2.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.298 3.820 -1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.604 2.237 -1.724 1.00 0.00 H new ATOM 522 N SER A 36 6.295 0.303 -4.771 1.00 0.00 N ATOM 523 CA SER A 36 6.191 -0.895 -5.615 1.00 0.00 C ATOM 524 C SER A 36 5.127 -1.871 -5.101 1.00 0.00 C ATOM 525 O SER A 36 4.581 -1.728 -4.002 1.00 0.00 O ATOM 526 CB SER A 36 7.551 -1.602 -5.712 1.00 0.00 C ATOM 527 OG SER A 36 7.565 -2.539 -6.779 1.00 0.00 O ATOM 0 H SER A 36 5.960 0.146 -3.820 1.00 0.00 H new ATOM 0 HA SER A 36 5.884 -0.565 -6.607 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.338 -0.863 -5.862 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.767 -2.112 -4.773 1.00 0.00 H new ATOM 0 HG SER A 36 8.442 -2.974 -6.821 1.00 0.00 H new ATOM 533 N GLU A 37 4.842 -2.880 -5.914 1.00 0.00 N ATOM 534 CA GLU A 37 3.981 -4.013 -5.616 1.00 0.00 C ATOM 535 C GLU A 37 4.694 -5.045 -4.723 1.00 0.00 C ATOM 536 O GLU A 37 5.920 -5.198 -4.762 1.00 0.00 O ATOM 537 CB GLU A 37 3.583 -4.685 -6.934 1.00 0.00 C ATOM 538 CG GLU A 37 2.855 -3.766 -7.923 1.00 0.00 C ATOM 539 CD GLU A 37 2.348 -4.575 -9.134 1.00 0.00 C ATOM 540 OE1 GLU A 37 1.286 -5.235 -9.021 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.010 -4.562 -10.204 1.00 0.00 O ATOM 0 H GLU A 37 5.230 -2.930 -6.856 1.00 0.00 H new ATOM 0 HA GLU A 37 3.104 -3.650 -5.081 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.481 -5.075 -7.414 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.943 -5.539 -6.713 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.016 -3.278 -7.426 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.528 -2.978 -8.260 1.00 0.00 H new ATOM 548 N GLY A 38 3.911 -5.795 -3.949 1.00 0.00 N ATOM 549 CA GLY A 38 4.378 -6.742 -2.937 1.00 0.00 C ATOM 550 C GLY A 38 4.824 -6.046 -1.645 1.00 0.00 C ATOM 551 O GLY A 38 5.283 -4.901 -1.648 1.00 0.00 O ATOM 0 H GLY A 38 2.894 -5.758 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.580 -7.448 -2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.209 -7.320 -3.341 1.00 0.00 H new ATOM 555 N SER A 39 4.725 -6.760 -0.526 1.00 0.00 N ATOM 556 CA SER A 39 5.338 -6.368 0.753 1.00 0.00 C ATOM 557 C SER A 39 6.855 -6.199 0.625 1.00 0.00 C ATOM 558 O SER A 39 7.521 -6.991 -0.051 1.00 0.00 O ATOM 559 CB SER A 39 5.021 -7.406 1.833 1.00 0.00 C ATOM 560 OG SER A 39 5.142 -8.742 1.359 1.00 0.00 O ATOM 0 H SER A 39 4.211 -7.640 -0.475 1.00 0.00 H new ATOM 0 HA SER A 39 4.915 -5.405 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.693 -7.262 2.679 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.008 -7.245 2.200 1.00 0.00 H new ATOM 0 HG SER A 39 4.932 -9.367 2.084 1.00 0.00 H new ATOM 566 N CYS A 40 7.411 -5.171 1.272 1.00 0.00 N ATOM 567 CA CYS A 40 8.835 -4.841 1.146 1.00 0.00 C ATOM 568 C CYS A 40 9.741 -5.523 2.191 1.00 0.00 C ATOM 569 O CYS A 40 9.288 -5.866 3.291 1.00 0.00 O ATOM 570 CB CYS A 40 9.055 -3.320 1.109 1.00 0.00 C ATOM 571 SG CYS A 40 7.974 -2.234 2.073 1.00 0.00 S ATOM 0 H CYS A 40 6.893 -4.549 1.893 1.00 0.00 H new ATOM 0 HA CYS A 40 9.146 -5.258 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.079 -3.131 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.987 -3.006 0.067 1.00 0.00 H new