USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 1 SER N :NH3+ 149:sc= 0.0119 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0098 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0.0399 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.0324 K(o=-0.032,f=-2!) USER MOD Single : A 8 SER OG : rot -11:sc= 0.17 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.199 USER MOD Single : A 14 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= 0.0356 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0196 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.110 -1.789 -3.396 1.00 0.00 N ATOM 2 CA SER A 1 2.313 -1.230 -4.060 1.00 0.00 C ATOM 3 C SER A 1 3.263 -0.599 -3.046 1.00 0.00 C ATOM 4 O SER A 1 2.895 0.360 -2.364 1.00 0.00 O ATOM 5 CB SER A 1 1.916 -0.200 -5.126 1.00 0.00 C ATOM 6 OG SER A 1 1.043 -0.812 -6.063 1.00 0.00 O ATOM 0 H1 SER A 1 0.297 -1.726 -4.041 1.00 0.00 H new ATOM 0 H2 SER A 1 1.281 -2.785 -3.150 1.00 0.00 H new ATOM 0 H3 SER A 1 0.908 -1.248 -2.531 1.00 0.00 H new ATOM 0 HA SER A 1 2.834 -2.055 -4.546 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.426 0.655 -4.659 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.804 0.179 -5.632 1.00 0.00 H new ATOM 0 HG SER A 1 0.785 -0.158 -6.745 1.00 0.00 H new ATOM 14 N LYS A 2 4.497 -1.119 -2.926 1.00 0.00 N ATOM 15 CA LYS A 2 5.528 -0.611 -1.987 1.00 0.00 C ATOM 16 C LYS A 2 6.138 0.744 -2.381 1.00 0.00 C ATOM 17 O LYS A 2 6.767 1.379 -1.540 1.00 0.00 O ATOM 18 CB LYS A 2 6.649 -1.660 -1.792 1.00 0.00 C ATOM 19 CG LYS A 2 6.414 -2.608 -0.601 1.00 0.00 C ATOM 20 CD LYS A 2 5.273 -3.627 -0.756 1.00 0.00 C ATOM 21 CE LYS A 2 5.585 -4.674 -1.835 1.00 0.00 C ATOM 22 NZ LYS A 2 4.563 -5.754 -1.865 1.00 0.00 N1+ ATOM 0 H LYS A 2 4.816 -1.913 -3.482 1.00 0.00 H new ATOM 0 HA LYS A 2 5.003 -0.440 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.742 -2.252 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.598 -1.142 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.338 -3.155 -0.412 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.215 -2.003 0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.101 -4.127 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.351 -3.104 -1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.631 -4.189 -2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.567 -5.108 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.807 -6.442 -2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.537 -6.233 -0.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.630 -5.343 -2.068 1.00 0.00 H new ATOM 36 N CYS A 3 5.955 1.209 -3.619 1.00 0.00 N ATOM 37 CA CYS A 3 6.612 2.394 -4.193 1.00 0.00 C ATOM 38 C CYS A 3 6.501 3.662 -3.323 1.00 0.00 C ATOM 39 O CYS A 3 7.508 4.326 -3.070 1.00 0.00 O ATOM 40 CB CYS A 3 6.055 2.636 -5.605 1.00 0.00 C ATOM 41 SG CYS A 3 6.303 1.162 -6.643 1.00 0.00 S ATOM 0 H CYS A 3 5.321 0.756 -4.277 1.00 0.00 H new ATOM 0 HA CYS A 3 7.680 2.182 -4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.993 2.875 -5.548 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.551 3.495 -6.057 1.00 0.00 H new ATOM 0 HG CYS A 3 5.825 1.383 -7.832 1.00 0.00 H new ATOM 47 N ARG A 4 5.297 3.992 -2.830 1.00 0.00 N ATOM 48 CA ARG A 4 5.061 5.140 -1.931 1.00 0.00 C ATOM 49 C ARG A 4 5.812 5.014 -0.604 1.00 0.00 C ATOM 50 O ARG A 4 6.508 5.951 -0.214 1.00 0.00 O ATOM 51 CB ARG A 4 3.547 5.345 -1.707 1.00 0.00 C ATOM 52 CG ARG A 4 2.902 6.158 -2.841 1.00 0.00 C ATOM 53 CD ARG A 4 3.230 7.654 -2.710 1.00 0.00 C ATOM 54 NE ARG A 4 2.875 8.408 -3.927 1.00 0.00 N ATOM 55 CZ ARG A 4 3.223 9.650 -4.214 1.00 0.00 C ATOM 56 NH1 ARG A 4 3.889 10.395 -3.375 1.00 0.00 N1+ ATOM 57 NH2 ARG A 4 2.911 10.176 -5.363 1.00 0.00 N ATOM 0 H ARG A 4 4.450 3.466 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 4 5.463 6.026 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.057 4.374 -1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.387 5.856 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.256 5.789 -3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.821 6.017 -2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.693 8.069 -1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.294 7.775 -2.506 1.00 0.00 H new ATOM 0 HE ARG A 4 2.303 7.921 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.158 10.022 -2.464 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.141 11.350 -3.630 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.394 9.629 -6.051 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.184 11.136 -5.576 1.00 0.00 H new ATOM 71 N GLN A 5 5.711 3.858 0.055 1.00 0.00 N ATOM 72 CA GLN A 5 6.443 3.557 1.292 1.00 0.00 C ATOM 73 C GLN A 5 7.964 3.617 1.085 1.00 0.00 C ATOM 74 O GLN A 5 8.672 4.189 1.906 1.00 0.00 O ATOM 75 CB GLN A 5 6.036 2.183 1.851 1.00 0.00 C ATOM 76 CG GLN A 5 4.579 2.150 2.339 1.00 0.00 C ATOM 77 CD GLN A 5 4.227 0.825 3.018 1.00 0.00 C ATOM 78 OE1 GLN A 5 4.505 -0.261 2.524 1.00 0.00 O ATOM 79 NE2 GLN A 5 3.607 0.851 4.182 1.00 0.00 N ATOM 0 H GLN A 5 5.112 3.094 -0.257 1.00 0.00 H new ATOM 0 HA GLN A 5 6.175 4.325 2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.174 1.426 1.079 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.698 1.921 2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.413 2.970 3.038 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.911 2.312 1.493 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.366 1.744 4.612 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.369 -0.022 4.652 1.00 0.00 H new ATOM 88 N TRP A 6 8.480 3.073 -0.020 1.00 0.00 N ATOM 89 CA TRP A 6 9.895 3.142 -0.397 1.00 0.00 C ATOM 90 C TRP A 6 10.384 4.591 -0.548 1.00 0.00 C ATOM 91 O TRP A 6 11.382 4.969 0.066 1.00 0.00 O ATOM 92 CB TRP A 6 10.108 2.320 -1.674 1.00 0.00 C ATOM 93 CG TRP A 6 11.501 2.304 -2.223 1.00 0.00 C ATOM 94 CD1 TRP A 6 12.595 1.836 -1.578 1.00 0.00 C ATOM 95 CD2 TRP A 6 11.968 2.760 -3.531 1.00 0.00 C ATOM 96 NE1 TRP A 6 13.700 1.956 -2.401 1.00 0.00 N ATOM 97 CE2 TRP A 6 13.370 2.510 -3.620 1.00 0.00 C ATOM 98 CE3 TRP A 6 11.350 3.355 -4.655 1.00 0.00 C ATOM 99 CZ2 TRP A 6 14.124 2.838 -4.758 1.00 0.00 C ATOM 100 CZ3 TRP A 6 12.097 3.689 -5.803 1.00 0.00 C ATOM 101 CH2 TRP A 6 13.479 3.434 -5.857 1.00 0.00 C ATOM 0 H TRP A 6 7.912 2.560 -0.694 1.00 0.00 H new ATOM 0 HA TRP A 6 10.499 2.714 0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.806 1.292 -1.474 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.440 2.704 -2.445 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.604 1.432 -0.577 1.00 0.00 H new ATOM 0 HE1 TRP A 6 14.643 1.670 -2.139 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.289 3.557 -4.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 15.184 2.636 -4.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.604 4.145 -6.649 1.00 0.00 H new ATOM 0 HH2 TRP A 6 14.044 3.695 -6.740 1.00 0.00 H new ATOM 112 N GLN A 7 9.663 5.428 -1.303 1.00 0.00 N ATOM 113 CA GLN A 7 9.977 6.853 -1.472 1.00 0.00 C ATOM 114 C GLN A 7 9.984 7.627 -0.139 1.00 0.00 C ATOM 115 O GLN A 7 10.943 8.354 0.141 1.00 0.00 O ATOM 116 CB GLN A 7 9.002 7.493 -2.476 1.00 0.00 C ATOM 117 CG GLN A 7 9.213 7.039 -3.933 1.00 0.00 C ATOM 118 CD GLN A 7 10.385 7.739 -4.626 1.00 0.00 C ATOM 119 OE1 GLN A 7 11.525 7.718 -4.182 1.00 0.00 O ATOM 120 NE2 GLN A 7 10.159 8.397 -5.745 1.00 0.00 N ATOM 0 H GLN A 7 8.835 5.132 -1.820 1.00 0.00 H new ATOM 0 HA GLN A 7 10.991 6.916 -1.866 1.00 0.00 H new ATOM 0 HB2 GLN A 7 7.981 7.256 -2.177 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.105 8.577 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.382 5.962 -3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.301 7.227 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.218 8.430 -6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 7 10.926 8.874 -6.220 1.00 0.00 H new ATOM 129 N SER A 8 8.956 7.470 0.706 1.00 0.00 N ATOM 130 CA SER A 8 8.915 8.118 2.029 1.00 0.00 C ATOM 131 C SER A 8 10.000 7.596 2.982 1.00 0.00 C ATOM 132 O SER A 8 10.619 8.391 3.694 1.00 0.00 O ATOM 133 CB SER A 8 7.518 8.024 2.660 1.00 0.00 C ATOM 134 OG SER A 8 7.127 6.689 2.933 1.00 0.00 O ATOM 0 H SER A 8 8.138 6.898 0.498 1.00 0.00 H new ATOM 0 HA SER A 8 9.135 9.172 1.861 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.503 8.599 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.790 8.481 1.990 1.00 0.00 H new ATOM 0 HG SER A 8 7.758 6.070 2.509 1.00 0.00 H new ATOM 140 N LYS A 9 10.299 6.286 2.954 1.00 0.00 N ATOM 141 CA LYS A 9 11.432 5.675 3.669 1.00 0.00 C ATOM 142 C LYS A 9 12.758 6.304 3.262 1.00 0.00 C ATOM 143 O LYS A 9 13.439 6.802 4.146 1.00 0.00 O ATOM 144 CB LYS A 9 11.467 4.144 3.510 1.00 0.00 C ATOM 145 CG LYS A 9 10.478 3.447 4.458 1.00 0.00 C ATOM 146 CD LYS A 9 10.505 1.928 4.246 1.00 0.00 C ATOM 147 CE LYS A 9 9.502 1.243 5.182 1.00 0.00 C ATOM 148 NZ LYS A 9 9.586 -0.238 5.086 1.00 0.00 N1+ ATOM 0 H LYS A 9 9.750 5.610 2.424 1.00 0.00 H new ATOM 0 HA LYS A 9 11.279 5.881 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.229 3.880 2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.476 3.781 3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.732 3.680 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.471 3.826 4.284 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.264 1.694 3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.508 1.545 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.692 1.553 6.210 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.492 1.567 4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.894 -0.668 5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.380 -0.535 4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.543 -0.549 5.347 1.00 0.00 H new ATOM 162 N ILE A 10 13.108 6.367 1.971 1.00 0.00 N ATOM 163 CA ILE A 10 14.352 7.006 1.482 1.00 0.00 C ATOM 164 C ILE A 10 14.555 8.392 2.112 1.00 0.00 C ATOM 165 O ILE A 10 15.605 8.662 2.703 1.00 0.00 O ATOM 166 CB ILE A 10 14.378 7.084 -0.067 1.00 0.00 C ATOM 167 CG1 ILE A 10 14.543 5.685 -0.699 1.00 0.00 C ATOM 168 CG2 ILE A 10 15.536 7.980 -0.562 1.00 0.00 C ATOM 169 CD1 ILE A 10 14.063 5.633 -2.157 1.00 0.00 C ATOM 0 H ILE A 10 12.535 5.974 1.224 1.00 0.00 H new ATOM 0 HA ILE A 10 15.186 6.377 1.794 1.00 0.00 H new ATOM 0 HB ILE A 10 13.424 7.512 -0.373 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.592 5.393 -0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.985 4.957 -0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.529 8.015 -1.651 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.412 8.988 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.486 7.570 -0.219 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.203 4.626 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.006 5.897 -2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.639 6.339 -2.755 1.00 0.00 H new ATOM 181 N ARG A 11 13.549 9.271 2.011 1.00 0.00 N ATOM 182 CA ARG A 11 13.605 10.656 2.514 1.00 0.00 C ATOM 183 C ARG A 11 13.765 10.758 4.041 1.00 0.00 C ATOM 184 O ARG A 11 14.359 11.725 4.518 1.00 0.00 O ATOM 185 CB ARG A 11 12.372 11.409 1.986 1.00 0.00 C ATOM 186 CG ARG A 11 12.446 12.926 2.238 1.00 0.00 C ATOM 187 CD ARG A 11 11.411 13.705 1.413 1.00 0.00 C ATOM 188 NE ARG A 11 11.718 13.682 -0.034 1.00 0.00 N ATOM 189 CZ ARG A 11 12.576 14.443 -0.695 1.00 0.00 C ATOM 190 NH1 ARG A 11 13.268 15.382 -0.112 1.00 0.00 N1+ ATOM 191 NH2 ARG A 11 12.762 14.271 -1.972 1.00 0.00 N ATOM 0 H ARG A 11 12.658 9.039 1.571 1.00 0.00 H new ATOM 0 HA ARG A 11 14.511 11.128 2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.272 11.228 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.477 11.009 2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.286 13.124 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.446 13.284 1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.421 13.280 1.580 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.376 14.738 1.759 1.00 0.00 H new ATOM 0 HE ARG A 11 11.206 12.997 -0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.158 15.551 0.888 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.920 15.948 -0.656 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.245 13.546 -2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.425 14.861 -2.475 1.00 0.00 H new ATOM 205 N ARG A 12 13.302 9.759 4.804 1.00 0.00 N ATOM 206 CA ARG A 12 13.454 9.649 6.271 1.00 0.00 C ATOM 207 C ARG A 12 14.750 8.939 6.699 1.00 0.00 C ATOM 208 O ARG A 12 15.383 9.352 7.667 1.00 0.00 O ATOM 209 CB ARG A 12 12.194 8.971 6.834 1.00 0.00 C ATOM 210 CG ARG A 12 12.133 9.013 8.370 1.00 0.00 C ATOM 211 CD ARG A 12 10.724 8.722 8.903 1.00 0.00 C ATOM 212 NE ARG A 12 10.268 7.351 8.595 1.00 0.00 N ATOM 213 CZ ARG A 12 9.050 6.866 8.766 1.00 0.00 C ATOM 214 NH1 ARG A 12 8.075 7.592 9.239 1.00 0.00 N1+ ATOM 215 NH2 ARG A 12 8.781 5.627 8.466 1.00 0.00 N ATOM 0 H ARG A 12 12.790 8.972 4.406 1.00 0.00 H new ATOM 0 HA ARG A 12 13.551 10.650 6.691 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.310 9.461 6.426 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.166 7.933 6.502 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.832 8.284 8.780 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.456 9.994 8.718 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.711 8.870 9.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.023 9.438 8.474 1.00 0.00 H new ATOM 0 HE ARG A 12 10.965 6.713 8.211 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.240 8.567 9.490 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.147 7.185 9.358 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.513 5.021 8.095 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.838 5.263 8.602 1.00 0.00 H new ATOM 229 N THR A 13 15.190 7.927 5.955 1.00 0.00 N ATOM 230 CA THR A 13 16.475 7.226 6.113 1.00 0.00 C ATOM 231 C THR A 13 17.661 8.161 5.876 1.00 0.00 C ATOM 232 O THR A 13 18.651 8.052 6.593 1.00 0.00 O ATOM 233 CB THR A 13 16.560 6.012 5.165 1.00 0.00 C ATOM 234 OG1 THR A 13 15.562 5.066 5.494 1.00 0.00 O ATOM 235 CG2 THR A 13 17.894 5.262 5.220 1.00 0.00 C ATOM 0 H THR A 13 14.637 7.550 5.185 1.00 0.00 H new ATOM 0 HA THR A 13 16.524 6.873 7.143 1.00 0.00 H new ATOM 0 HB THR A 13 16.435 6.432 4.167 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.694 5.377 5.162 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.869 4.424 4.524 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.703 5.938 4.945 1.00 0.00 H new ATOM 0 HG23 THR A 13 18.060 4.889 6.231 1.00 0.00 H new ATOM 243 N ASN A 14 17.566 9.103 4.928 1.00 0.00 N ATOM 244 CA ASN A 14 18.608 10.098 4.629 1.00 0.00 C ATOM 245 C ASN A 14 19.178 10.792 5.892 1.00 0.00 C ATOM 246 O ASN A 14 20.353 10.568 6.196 1.00 0.00 O ATOM 247 CB ASN A 14 18.112 11.090 3.554 1.00 0.00 C ATOM 248 CG ASN A 14 18.591 10.721 2.160 1.00 0.00 C ATOM 249 OD1 ASN A 14 19.571 11.248 1.654 1.00 0.00 O ATOM 250 ND2 ASN A 14 17.935 9.797 1.500 1.00 0.00 N ATOM 0 H ASN A 14 16.743 9.198 4.333 1.00 0.00 H new ATOM 0 HA ASN A 14 19.462 9.564 4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.022 11.119 3.565 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.460 12.093 3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.243 9.520 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.117 9.355 1.919 1.00 0.00 H new ATOM 257 N PRO A 15 18.402 11.584 6.664 1.00 0.00 N ATOM 258 CA PRO A 15 18.911 12.235 7.873 1.00 0.00 C ATOM 259 C PRO A 15 19.355 11.231 8.950 1.00 0.00 C ATOM 260 O PRO A 15 20.412 11.423 9.549 1.00 0.00 O ATOM 261 CB PRO A 15 17.791 13.163 8.359 1.00 0.00 C ATOM 262 CG PRO A 15 16.524 12.570 7.747 1.00 0.00 C ATOM 263 CD PRO A 15 17.021 11.978 6.429 1.00 0.00 C ATOM 0 HA PRO A 15 19.817 12.800 7.653 1.00 0.00 H new ATOM 0 HB2 PRO A 15 17.735 13.185 9.447 1.00 0.00 H new ATOM 0 HB3 PRO A 15 17.951 14.189 8.027 1.00 0.00 H new ATOM 0 HG2 PRO A 15 16.084 11.808 8.391 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.760 13.331 7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 15 16.416 11.121 6.133 1.00 0.00 H new ATOM 0 HD3 PRO A 15 16.955 12.709 5.623 1.00 0.00 H new ATOM 271 N ILE A 16 18.605 10.143 9.167 1.00 0.00 N ATOM 272 CA ILE A 16 18.929 9.088 10.150 1.00 0.00 C ATOM 273 C ILE A 16 20.320 8.474 9.887 1.00 0.00 C ATOM 274 O ILE A 16 21.119 8.322 10.812 1.00 0.00 O ATOM 275 CB ILE A 16 17.801 8.025 10.175 1.00 0.00 C ATOM 276 CG1 ILE A 16 16.506 8.653 10.750 1.00 0.00 C ATOM 277 CG2 ILE A 16 18.195 6.778 10.994 1.00 0.00 C ATOM 278 CD1 ILE A 16 15.266 7.752 10.664 1.00 0.00 C ATOM 0 H ILE A 16 17.740 9.963 8.658 1.00 0.00 H new ATOM 0 HA ILE A 16 18.984 9.536 11.142 1.00 0.00 H new ATOM 0 HB ILE A 16 17.630 7.698 9.149 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.677 8.914 11.794 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.301 9.582 10.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.374 6.061 10.983 1.00 0.00 H new ATOM 0 HG22 ILE A 16 19.082 6.320 10.556 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.408 7.070 12.022 1.00 0.00 H new ATOM 0 HD11 ILE A 16 14.408 8.272 11.089 1.00 0.00 H new ATOM 0 HD12 ILE A 16 15.063 7.511 9.621 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.445 6.832 11.221 1.00 0.00 H new ATOM 290 N PHE A 17 20.624 8.139 8.629 1.00 0.00 N ATOM 291 CA PHE A 17 21.914 7.597 8.195 1.00 0.00 C ATOM 292 C PHE A 17 23.045 8.641 8.253 1.00 0.00 C ATOM 293 O PHE A 17 24.140 8.336 8.732 1.00 0.00 O ATOM 294 CB PHE A 17 21.752 7.019 6.779 1.00 0.00 C ATOM 295 CG PHE A 17 22.990 6.350 6.208 1.00 0.00 C ATOM 296 CD1 PHE A 17 23.514 6.771 4.968 1.00 0.00 C ATOM 297 CD2 PHE A 17 23.611 5.290 6.898 1.00 0.00 C ATOM 298 CE1 PHE A 17 24.651 6.142 4.429 1.00 0.00 C ATOM 299 CE2 PHE A 17 24.752 4.666 6.362 1.00 0.00 C ATOM 300 CZ PHE A 17 25.272 5.090 5.127 1.00 0.00 C ATOM 0 H PHE A 17 19.959 8.241 7.862 1.00 0.00 H new ATOM 0 HA PHE A 17 22.210 6.807 8.885 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.939 6.293 6.791 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.451 7.823 6.108 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.041 7.579 4.430 1.00 0.00 H new ATOM 0 HD2 PHE A 17 23.209 4.955 7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 17 25.048 6.467 3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 17 25.229 3.860 6.900 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.147 4.609 4.715 1.00 0.00 H new ATOM 310 N CYS A 18 22.793 9.876 7.800 1.00 0.00 N ATOM 311 CA CYS A 18 23.773 10.969 7.817 1.00 0.00 C ATOM 312 C CYS A 18 24.187 11.411 9.235 1.00 0.00 C ATOM 313 O CYS A 18 25.373 11.664 9.467 1.00 0.00 O ATOM 314 CB CYS A 18 23.217 12.159 7.020 1.00 0.00 C ATOM 315 SG CYS A 18 23.252 11.779 5.241 1.00 0.00 S ATOM 0 H CYS A 18 21.892 10.147 7.407 1.00 0.00 H new ATOM 0 HA CYS A 18 24.683 10.590 7.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 22.196 12.374 7.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 23.808 13.052 7.222 1.00 0.00 H new ATOM 0 HG CYS A 18 22.157 11.164 4.907 1.00 0.00 H new ATOM 321 N ILE A 19 23.241 11.508 10.180 1.00 0.00 N ATOM 322 CA ILE A 19 23.460 11.978 11.560 1.00 0.00 C ATOM 323 C ILE A 19 22.750 11.095 12.604 1.00 0.00 C ATOM 324 O ILE A 19 21.537 11.177 12.794 1.00 0.00 O ATOM 325 CB ILE A 19 23.099 13.480 11.729 1.00 0.00 C ATOM 326 CG1 ILE A 19 21.714 13.880 11.162 1.00 0.00 C ATOM 327 CG2 ILE A 19 24.202 14.353 11.101 1.00 0.00 C ATOM 328 CD1 ILE A 19 21.233 15.259 11.627 1.00 0.00 C ATOM 0 H ILE A 19 22.270 11.254 10.001 1.00 0.00 H new ATOM 0 HA ILE A 19 24.529 11.883 11.750 1.00 0.00 H new ATOM 0 HB ILE A 19 23.033 13.652 12.803 1.00 0.00 H new ATOM 0 HG12 ILE A 19 21.760 13.869 10.073 1.00 0.00 H new ATOM 0 HG13 ILE A 19 20.980 13.130 11.457 1.00 0.00 H new ATOM 0 HG21 ILE A 19 23.946 15.406 11.221 1.00 0.00 H new ATOM 0 HG22 ILE A 19 25.152 14.152 11.597 1.00 0.00 H new ATOM 0 HG23 ILE A 19 24.290 14.120 10.040 1.00 0.00 H new ATOM 0 HD11 ILE A 19 20.257 15.470 11.190 1.00 0.00 H new ATOM 0 HD12 ILE A 19 21.154 15.269 12.714 1.00 0.00 H new ATOM 0 HD13 ILE A 19 21.946 16.020 11.308 1.00 0.00 H new ATOM 340 N ARG A 20 23.521 10.285 13.346 1.00 0.00 N ATOM 341 CA ARG A 20 23.040 9.437 14.464 1.00 0.00 C ATOM 342 C ARG A 20 22.250 10.244 15.516 1.00 0.00 C ATOM 343 O ARG A 20 21.257 9.759 16.055 1.00 0.00 O ATOM 344 CB ARG A 20 24.249 8.691 15.077 1.00 0.00 C ATOM 345 CG ARG A 20 23.965 7.317 15.719 1.00 0.00 C ATOM 346 CD ARG A 20 22.895 7.329 16.816 1.00 0.00 C ATOM 347 NE ARG A 20 22.894 6.091 17.618 1.00 0.00 N ATOM 348 CZ ARG A 20 22.046 5.788 18.586 1.00 0.00 C ATOM 349 NH1 ARG A 20 21.075 6.591 18.929 1.00 0.00 N1+ ATOM 350 NH2 ARG A 20 22.155 4.668 19.239 1.00 0.00 N ATOM 0 H ARG A 20 24.524 10.195 13.186 1.00 0.00 H new ATOM 0 HA ARG A 20 22.331 8.705 14.077 1.00 0.00 H new ATOM 0 HB2 ARG A 20 24.995 8.553 14.295 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.697 9.334 15.835 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.656 6.623 14.937 1.00 0.00 H new ATOM 0 HG3 ARG A 20 24.893 6.930 16.140 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.062 8.183 17.472 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.914 7.464 16.361 1.00 0.00 H new ATOM 0 HE ARG A 20 23.616 5.403 17.405 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.954 7.481 18.446 1.00 0.00 H new ATOM 0 HH12 ARG A 20 20.437 6.328 19.680 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.901 4.012 19.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 21.495 4.446 19.984 1.00 0.00 H new ATOM 364 N ARG A 21 22.659 11.495 15.776 1.00 0.00 N ATOM 365 CA ARG A 21 21.972 12.460 16.666 1.00 0.00 C ATOM 366 C ARG A 21 20.528 12.785 16.240 1.00 0.00 C ATOM 367 O ARG A 21 19.714 13.106 17.103 1.00 0.00 O ATOM 368 CB ARG A 21 22.786 13.770 16.756 1.00 0.00 C ATOM 369 CG ARG A 21 23.903 13.804 17.815 1.00 0.00 C ATOM 370 CD ARG A 21 25.095 12.865 17.576 1.00 0.00 C ATOM 371 NE ARG A 21 24.882 11.517 18.143 1.00 0.00 N ATOM 372 CZ ARG A 21 25.783 10.558 18.259 1.00 0.00 C ATOM 373 NH1 ARG A 21 26.988 10.678 17.777 1.00 0.00 N1+ ATOM 374 NH2 ARG A 21 25.490 9.443 18.866 1.00 0.00 N ATOM 0 H ARG A 21 23.506 11.882 15.361 1.00 0.00 H new ATOM 0 HA ARG A 21 21.909 11.975 17.640 1.00 0.00 H new ATOM 0 HB2 ARG A 21 23.232 13.964 15.781 1.00 0.00 H new ATOM 0 HB3 ARG A 21 22.096 14.589 16.959 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.279 14.825 17.883 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.465 13.561 18.783 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.276 12.780 16.504 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.991 13.303 18.016 1.00 0.00 H new ATOM 0 HE ARG A 21 23.943 11.305 18.479 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.260 11.533 17.292 1.00 0.00 H new ATOM 0 HH12 ARG A 21 27.659 9.917 17.885 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.558 9.305 19.257 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.193 8.708 18.950 1.00 0.00 H new ATOM 388 N ALA A 22 20.216 12.713 14.942 1.00 0.00 N ATOM 389 CA ALA A 22 18.929 13.067 14.322 1.00 0.00 C ATOM 390 C ALA A 22 18.366 14.459 14.722 1.00 0.00 C ATOM 391 O ALA A 22 17.148 14.666 14.747 1.00 0.00 O ATOM 392 CB ALA A 22 17.950 11.899 14.528 1.00 0.00 C ATOM 0 H ALA A 22 20.893 12.387 14.253 1.00 0.00 H new ATOM 0 HA ALA A 22 19.093 13.204 13.253 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.990 12.145 14.074 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.353 11.000 14.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 17.813 11.723 15.595 1.00 0.00 H new ATOM 398 N SER A 23 19.249 15.421 15.023 1.00 0.00 N ATOM 399 CA SER A 23 18.941 16.797 15.462 1.00 0.00 C ATOM 400 C SER A 23 19.841 17.829 14.755 1.00 0.00 C ATOM 401 O SER A 23 20.947 17.476 14.329 1.00 0.00 O ATOM 402 CB SER A 23 19.145 16.910 16.983 1.00 0.00 C ATOM 403 OG SER A 23 18.190 16.142 17.701 1.00 0.00 O ATOM 0 H SER A 23 20.254 15.255 14.965 1.00 0.00 H new ATOM 0 HA SER A 23 17.904 17.008 15.201 1.00 0.00 H new ATOM 0 HB2 SER A 23 20.150 16.575 17.241 1.00 0.00 H new ATOM 0 HB3 SER A 23 19.071 17.955 17.283 1.00 0.00 H new ATOM 0 HG SER A 23 18.351 16.236 18.663 1.00 0.00 H new ATOM 409 N PRO A 24 19.417 19.106 14.634 1.00 0.00 N ATOM 410 CA PRO A 24 20.200 20.144 13.958 1.00 0.00 C ATOM 411 C PRO A 24 21.471 20.538 14.734 1.00 0.00 C ATOM 412 O PRO A 24 21.544 20.411 15.964 1.00 0.00 O ATOM 413 CB PRO A 24 19.244 21.332 13.798 1.00 0.00 C ATOM 414 CG PRO A 24 18.265 21.165 14.958 1.00 0.00 C ATOM 415 CD PRO A 24 18.139 19.647 15.081 1.00 0.00 C ATOM 0 HA PRO A 24 20.571 19.785 12.998 1.00 0.00 H new ATOM 0 HB2 PRO A 24 19.774 22.283 13.854 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.733 21.308 12.836 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.645 21.615 15.875 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.304 21.635 14.747 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.928 19.354 16.110 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.319 19.272 14.468 1.00 0.00 H new ATOM 423 N THR A 25 22.473 21.040 14.003 1.00 0.00 N ATOM 424 CA THR A 25 23.747 21.585 14.518 1.00 0.00 C ATOM 425 C THR A 25 23.613 22.975 15.159 1.00 0.00 C ATOM 426 O THR A 25 24.427 23.277 16.065 1.00 0.00 O ATOM 427 CB THR A 25 24.813 21.627 13.413 1.00 0.00 C ATOM 428 OG1 THR A 25 24.285 22.184 12.224 1.00 0.00 O ATOM 429 CG2 THR A 25 25.321 20.218 13.092 1.00 0.00 C ATOM 430 OXT THR A 25 22.701 23.752 14.784 1.00 0.00 O1- ATOM 0 H THR A 25 22.421 21.082 12.985 1.00 0.00 H new ATOM 0 HA THR A 25 24.057 20.901 15.308 1.00 0.00 H new ATOM 0 HB THR A 25 25.633 22.244 13.781 1.00 0.00 H new ATOM 0 HG1 THR A 25 24.981 22.203 11.534 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.075 20.273 12.307 1.00 0.00 H new ATOM 0 HG22 THR A 25 25.760 19.777 13.987 1.00 0.00 H new ATOM 0 HG23 THR A 25 24.489 19.600 12.754 1.00 0.00 H new TER 438 THR A 25