USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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 8 THR OG1 : rot 86:sc= 0.403 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.371 K(o=0.77,f=-1.5!) USER MOD Set 2.1: A 10 SER OG : rot -130:sc= -0.36 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 177:sc= 0.0016 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.857 K(o=-0.86,f=-1.8) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.0188 (180deg=-0.33) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.129 F(o=-2.3,f=-0.13) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.49 F(o=-1.8!,f=-0.49) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0345 USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0988 F(o=-1.3,f=-0.099) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ 151:sc= -0.738 (180deg=-1.99!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.671 3.695 -9.148 1.00 1.00 N ATOM 67 CA GLU A 5 -4.097 3.542 -9.571 1.00 1.00 C ATOM 68 C GLU A 5 -4.757 4.914 -9.447 1.00 1.00 C ATOM 69 O GLU A 5 -4.189 5.807 -8.853 1.00 1.00 O ATOM 70 CB GLU A 5 -4.756 2.519 -8.635 1.00 1.00 C ATOM 71 CG GLU A 5 -6.207 2.176 -9.071 1.00 1.00 C ATOM 72 CD GLU A 5 -6.239 1.686 -10.531 1.00 1.00 C ATOM 73 OE1 GLU A 5 -5.648 0.644 -10.771 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.852 2.383 -11.325 1.00 1.00 O ATOM 0 HA GLU A 5 -4.194 3.190 -10.598 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.159 1.608 -8.617 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.767 2.913 -7.619 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.616 1.407 -8.416 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.841 3.056 -8.964 1.00 1.00 H new ATOM 81 N SER A 6 -5.934 5.035 -10.007 1.00 1.00 N ATOM 82 CA SER A 6 -6.683 6.301 -9.966 1.00 1.00 C ATOM 83 C SER A 6 -7.835 6.257 -8.962 1.00 1.00 C ATOM 84 O SER A 6 -8.306 5.204 -8.576 1.00 1.00 O ATOM 85 CB SER A 6 -7.219 6.565 -11.351 1.00 1.00 C ATOM 86 OG SER A 6 -6.066 6.648 -12.177 1.00 1.00 O ATOM 0 H SER A 6 -6.409 4.280 -10.502 1.00 1.00 H new ATOM 0 HA SER A 6 -6.013 7.098 -9.643 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.883 5.764 -11.678 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.795 7.490 -11.382 1.00 1.00 H new ATOM 0 HG SER A 6 -6.338 6.819 -13.103 1.00 1.00 H new ATOM 92 N CYS A 7 -8.236 7.441 -8.580 1.00 1.00 N ATOM 93 CA CYS A 7 -9.351 7.620 -7.602 1.00 1.00 C ATOM 94 C CYS A 7 -10.206 8.823 -7.970 1.00 1.00 C ATOM 95 O CYS A 7 -9.888 9.622 -8.829 1.00 1.00 O ATOM 96 CB CYS A 7 -8.751 7.818 -6.216 1.00 1.00 C ATOM 97 SG CYS A 7 -7.669 9.254 -6.036 1.00 1.00 S ATOM 0 H CYS A 7 -7.827 8.314 -8.914 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.989 6.736 -7.617 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.565 7.905 -5.496 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.186 6.924 -5.952 1.00 1.00 H new ATOM 102 N THR A 8 -11.285 8.862 -7.251 1.00 1.00 N ATOM 103 CA THR A 8 -12.317 9.922 -7.369 1.00 1.00 C ATOM 104 C THR A 8 -12.332 10.546 -5.972 1.00 1.00 C ATOM 105 O THR A 8 -12.348 11.751 -5.814 1.00 1.00 O ATOM 106 CB THR A 8 -13.669 9.296 -7.694 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.458 8.562 -8.892 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.713 10.362 -8.070 1.00 1.00 C ATOM 0 H THR A 8 -11.505 8.160 -6.545 1.00 1.00 H new ATOM 0 HA THR A 8 -12.114 10.647 -8.157 1.00 1.00 H new ATOM 0 HB THR A 8 -14.019 8.721 -6.837 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.114 7.671 -8.673 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.663 9.877 -8.295 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.846 11.051 -7.236 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.371 10.913 -8.946 1.00 1.00 H new ATOM 116 N ALA A 9 -12.326 9.659 -5.006 1.00 1.00 N ATOM 117 CA ALA A 9 -12.338 10.058 -3.565 1.00 1.00 C ATOM 118 C ALA A 9 -11.367 9.191 -2.748 1.00 1.00 C ATOM 119 O ALA A 9 -10.855 8.202 -3.237 1.00 1.00 O ATOM 120 CB ALA A 9 -13.767 9.891 -3.037 1.00 1.00 C ATOM 0 H ALA A 9 -12.313 8.651 -5.162 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.015 11.095 -3.468 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.802 10.176 -1.986 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.443 10.527 -3.608 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.074 8.850 -3.141 1.00 1.00 H new ATOM 126 N SER A 10 -11.151 9.600 -1.522 1.00 1.00 N ATOM 127 CA SER A 10 -10.242 8.869 -0.592 1.00 1.00 C ATOM 128 C SER A 10 -11.015 7.601 -0.211 1.00 1.00 C ATOM 129 O SER A 10 -10.499 6.497 -0.183 1.00 1.00 O ATOM 130 CB SER A 10 -9.974 9.743 0.644 1.00 1.00 C ATOM 131 OG SER A 10 -9.170 8.925 1.484 1.00 1.00 O ATOM 0 H SER A 10 -11.580 10.433 -1.119 1.00 1.00 H new ATOM 0 HA SER A 10 -9.275 8.631 -1.034 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.459 10.665 0.375 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.903 10.029 1.138 1.00 1.00 H new ATOM 0 HG SER A 10 -9.546 8.916 2.389 1.00 1.00 H new ATOM 137 N ASN A 11 -12.265 7.854 0.074 1.00 1.00 N ATOM 138 CA ASN A 11 -13.225 6.793 0.463 1.00 1.00 C ATOM 139 C ASN A 11 -13.208 5.664 -0.572 1.00 1.00 C ATOM 140 O ASN A 11 -13.406 4.507 -0.260 1.00 1.00 O ATOM 141 CB ASN A 11 -14.610 7.429 0.569 1.00 1.00 C ATOM 142 CG ASN A 11 -15.648 6.422 1.091 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.949 5.425 0.465 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.220 6.651 2.241 1.00 1.00 N ATOM 0 H ASN A 11 -12.669 8.790 0.050 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.951 6.357 1.423 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.567 8.290 1.236 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.919 7.799 -0.409 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.912 5.996 2.606 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -15.975 7.485 2.775 1.00 1.00 H new ATOM 151 N GLN A 12 -12.955 6.079 -1.783 1.00 1.00 N ATOM 152 CA GLN A 12 -12.893 5.155 -2.937 1.00 1.00 C ATOM 153 C GLN A 12 -11.476 4.582 -3.021 1.00 1.00 C ATOM 154 O GLN A 12 -11.304 3.421 -3.334 1.00 1.00 O ATOM 155 CB GLN A 12 -13.219 5.939 -4.204 1.00 1.00 C ATOM 156 CG GLN A 12 -13.414 5.004 -5.410 1.00 1.00 C ATOM 157 CD GLN A 12 -13.540 5.879 -6.660 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.565 6.398 -7.165 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.716 6.076 -7.188 1.00 1.00 N ATOM 0 H GLN A 12 -12.784 7.056 -2.021 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.608 4.340 -2.824 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.124 6.526 -4.047 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.414 6.643 -4.415 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.570 4.321 -5.505 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.307 4.392 -5.280 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.541 5.644 -6.771 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.811 6.662 -8.018 1.00 1.00 H new ATOM 168 N CYS A 13 -10.510 5.422 -2.733 1.00 1.00 N ATOM 169 CA CYS A 13 -9.075 4.980 -2.781 1.00 1.00 C ATOM 170 C CYS A 13 -8.898 3.770 -1.867 1.00 1.00 C ATOM 171 O CYS A 13 -8.057 2.927 -2.110 1.00 1.00 O ATOM 172 CB CYS A 13 -8.161 6.135 -2.327 1.00 1.00 C ATOM 173 SG CYS A 13 -6.400 5.803 -2.072 1.00 1.00 S ATOM 0 H CYS A 13 -10.651 6.396 -2.466 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.804 4.704 -3.800 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.243 6.931 -3.067 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.562 6.526 -1.392 1.00 1.00 H new ATOM 178 N TRP A 14 -9.705 3.732 -0.835 1.00 1.00 N ATOM 179 CA TRP A 14 -9.650 2.604 0.136 1.00 1.00 C ATOM 180 C TRP A 14 -9.899 1.290 -0.608 1.00 1.00 C ATOM 181 O TRP A 14 -9.181 0.327 -0.433 1.00 1.00 O ATOM 182 CB TRP A 14 -10.734 2.751 1.197 1.00 1.00 C ATOM 183 CG TRP A 14 -10.620 4.065 1.969 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.498 4.815 2.130 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.637 4.651 2.623 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.911 5.815 2.883 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.187 5.813 3.238 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.970 4.259 2.742 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.073 6.590 3.981 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.855 5.036 3.484 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.407 6.201 4.104 1.00 1.00 C ATOM 0 H TRP A 14 -10.405 4.443 -0.625 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.669 2.609 0.612 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.713 2.696 0.722 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.671 1.916 1.895 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.508 4.635 1.737 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.277 6.557 3.179 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.314 3.356 2.260 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.727 7.493 4.462 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.888 4.736 3.579 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.093 6.803 4.680 1.00 1.00 H new ATOM 202 N SER A 15 -10.929 1.324 -1.418 1.00 1.00 N ATOM 203 CA SER A 15 -11.341 0.151 -2.232 1.00 1.00 C ATOM 204 C SER A 15 -10.180 -0.289 -3.121 1.00 1.00 C ATOM 205 O SER A 15 -9.872 -1.460 -3.215 1.00 1.00 O ATOM 206 CB SER A 15 -12.556 0.533 -3.100 1.00 1.00 C ATOM 207 OG SER A 15 -12.901 -0.675 -3.763 1.00 1.00 O ATOM 0 H SER A 15 -11.517 2.147 -1.548 1.00 1.00 H new ATOM 0 HA SER A 15 -11.615 -0.674 -1.574 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.381 0.903 -2.491 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.306 1.321 -3.811 1.00 1.00 H new ATOM 0 HG SER A 15 -13.676 -0.520 -4.343 1.00 1.00 H new ATOM 213 N ILE A 16 -9.576 0.690 -3.746 1.00 1.00 N ATOM 214 CA ILE A 16 -8.420 0.417 -4.650 1.00 1.00 C ATOM 215 C ILE A 16 -7.317 -0.259 -3.842 1.00 1.00 C ATOM 216 O ILE A 16 -6.701 -1.199 -4.296 1.00 1.00 O ATOM 217 CB ILE A 16 -7.915 1.752 -5.262 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.763 2.180 -6.498 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.420 1.704 -5.659 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.199 2.559 -6.106 1.00 1.00 C ATOM 0 H ILE A 16 -9.837 1.673 -3.667 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.721 -0.242 -5.465 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.032 2.494 -4.472 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.285 3.028 -6.990 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.788 1.365 -7.221 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.124 2.665 -6.081 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.816 1.494 -4.777 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.265 0.920 -6.400 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.754 2.851 -6.997 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.686 1.703 -5.639 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.177 3.392 -5.404 1.00 1.00 H new ATOM 232 N CYS A 17 -7.108 0.239 -2.655 1.00 1.00 N ATOM 233 CA CYS A 17 -6.055 -0.338 -1.776 1.00 1.00 C ATOM 234 C CYS A 17 -6.488 -1.695 -1.227 1.00 1.00 C ATOM 235 O CYS A 17 -5.660 -2.510 -0.880 1.00 1.00 O ATOM 236 CB CYS A 17 -5.790 0.627 -0.635 1.00 1.00 C ATOM 237 SG CYS A 17 -5.254 2.294 -1.081 1.00 1.00 S ATOM 0 H CYS A 17 -7.623 1.023 -2.255 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.145 -0.488 -2.356 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.701 0.711 -0.043 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.030 0.188 0.011 1.00 1.00 H new ATOM 242 N LYS A 18 -7.777 -1.897 -1.170 1.00 1.00 N ATOM 243 CA LYS A 18 -8.351 -3.166 -0.660 1.00 1.00 C ATOM 244 C LYS A 18 -8.164 -4.263 -1.716 1.00 1.00 C ATOM 245 O LYS A 18 -8.052 -5.425 -1.377 1.00 1.00 O ATOM 246 CB LYS A 18 -9.830 -2.907 -0.368 1.00 1.00 C ATOM 247 CG LYS A 18 -10.493 -4.145 0.276 1.00 1.00 C ATOM 248 CD LYS A 18 -11.997 -3.879 0.554 1.00 1.00 C ATOM 249 CE LYS A 18 -12.778 -3.585 -0.752 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.623 -4.706 -1.725 1.00 1.00 N ATOM 0 H LYS A 18 -8.472 -1.212 -1.466 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.855 -3.501 0.251 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.928 -2.050 0.298 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.348 -2.653 -1.293 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.387 -5.006 -0.384 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.984 -4.393 1.207 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.434 -4.745 1.052 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.097 -3.035 1.236 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.834 -3.438 -0.525 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.416 -2.658 -1.197 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.295 -4.581 -2.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.652 -4.710 -2.098 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.814 -5.610 -1.247 1.00 1.00 H new ATOM 264 N ARG A 19 -8.137 -3.865 -2.966 1.00 1.00 N ATOM 265 CA ARG A 19 -7.958 -4.839 -4.069 1.00 1.00 C ATOM 266 C ARG A 19 -6.495 -4.852 -4.551 1.00 1.00 C ATOM 267 O ARG A 19 -6.122 -5.665 -5.374 1.00 1.00 O ATOM 268 CB ARG A 19 -8.936 -4.445 -5.181 1.00 1.00 C ATOM 269 CG ARG A 19 -8.616 -3.089 -5.820 1.00 1.00 C ATOM 270 CD ARG A 19 -9.806 -2.629 -6.672 1.00 1.00 C ATOM 271 NE ARG A 19 -10.929 -2.329 -5.733 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.071 -2.954 -5.821 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.751 -2.892 -6.933 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.494 -3.624 -4.784 1.00 1.00 N ATOM 0 H ARG A 19 -8.233 -2.894 -3.264 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.172 -5.855 -3.739 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.925 -5.214 -5.953 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.946 -4.417 -4.773 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.403 -2.352 -5.046 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.722 -3.169 -6.438 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.544 -1.745 -7.254 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.094 -3.404 -7.382 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.800 -1.622 -5.009 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.389 -2.359 -7.723 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.645 -3.377 -7.012 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.935 -3.650 -3.931 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.383 -4.121 -4.826 1.00 1.00 H new ATOM 288 N LEU A 20 -5.721 -3.941 -4.010 1.00 1.00 N ATOM 289 CA LEU A 20 -4.263 -3.819 -4.360 1.00 1.00 C ATOM 290 C LEU A 20 -3.418 -4.236 -3.158 1.00 1.00 C ATOM 291 O LEU A 20 -2.795 -5.281 -3.168 1.00 1.00 O ATOM 292 CB LEU A 20 -3.885 -2.338 -4.743 1.00 1.00 C ATOM 293 CG LEU A 20 -3.876 -2.149 -6.269 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.236 -2.389 -6.847 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.383 -0.738 -6.644 1.00 1.00 C ATOM 0 H LEU A 20 -6.044 -3.259 -3.324 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.069 -4.465 -5.216 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.598 -1.648 -4.292 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.904 -2.093 -4.337 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.187 -2.882 -6.690 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.202 -2.249 -7.927 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.552 -3.408 -6.623 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.946 -1.685 -6.412 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.385 -0.628 -7.728 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.044 0.008 -6.202 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.370 -0.594 -6.267 1.00 1.00 H new ATOM 307 N HIS A 21 -3.434 -3.392 -2.162 1.00 1.00 N ATOM 308 CA HIS A 21 -2.655 -3.645 -0.910 1.00 1.00 C ATOM 309 C HIS A 21 -3.543 -4.032 0.293 1.00 1.00 C ATOM 310 O HIS A 21 -3.290 -3.649 1.418 1.00 1.00 O ATOM 311 CB HIS A 21 -1.832 -2.363 -0.596 1.00 1.00 C ATOM 312 CG HIS A 21 -0.749 -2.095 -1.647 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.682 -2.428 -2.984 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.354 -1.461 -1.425 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 0.441 -1.992 -3.515 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 1.050 -1.402 -2.517 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.964 -2.520 -2.161 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.002 -4.502 -1.076 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.504 -1.506 -0.543 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.367 -2.464 0.384 1.00 1.00 H new ATOM 0 HD2 HIS A 21 0.651 -1.044 -0.474 1.00 1.00 H new ATOM 0 HE1 HIS A 21 0.781 -2.096 -4.535 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.962 -0.951 -2.590 1.00 1.00 H new ATOM 324 N ASN A 22 -4.551 -4.810 -0.021 1.00 1.00 N ATOM 325 CA ASN A 22 -5.580 -5.354 0.937 1.00 1.00 C ATOM 326 C ASN A 22 -5.801 -4.502 2.204 1.00 1.00 C ATOM 327 O ASN A 22 -5.865 -5.010 3.308 1.00 1.00 O ATOM 328 CB ASN A 22 -5.129 -6.782 1.339 1.00 1.00 C ATOM 329 CG ASN A 22 -4.350 -7.421 0.185 1.00 1.00 C ATOM 330 OD1 ASN A 22 -3.115 -7.024 0.031 1.00 1.00 O flip ATOM 331 ND2 ASN A 22 -4.838 -8.247 -0.560 1.00 1.00 N flip ATOM 0 H ASN A 22 -4.715 -5.114 -0.981 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.541 -5.345 0.422 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.505 -6.739 2.232 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.998 -7.392 1.586 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -5.804 -8.547 -0.427 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -4.282 -8.641 -1.319 1.00 1.00 H new ATOM 338 N THR A 23 -5.911 -3.219 1.988 1.00 1.00 N ATOM 339 CA THR A 23 -6.126 -2.259 3.104 1.00 1.00 C ATOM 340 C THR A 23 -7.223 -1.243 2.740 1.00 1.00 C ATOM 341 O THR A 23 -7.577 -1.087 1.587 1.00 1.00 O ATOM 342 CB THR A 23 -4.743 -1.604 3.375 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.968 -0.630 4.386 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.226 -0.826 2.155 1.00 1.00 C ATOM 0 H THR A 23 -5.859 -2.789 1.064 1.00 1.00 H new ATOM 0 HA THR A 23 -6.485 -2.746 4.011 1.00 1.00 H new ATOM 0 HB THR A 23 -4.024 -2.381 3.635 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.124 -0.181 4.602 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.257 -0.385 2.389 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.121 -1.505 1.308 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.933 -0.036 1.901 1.00 1.00 H new ATOM 352 N ASN A 24 -7.717 -0.587 3.759 1.00 1.00 N ATOM 353 CA ASN A 24 -8.786 0.438 3.623 1.00 1.00 C ATOM 354 C ASN A 24 -8.265 1.769 4.190 1.00 1.00 C ATOM 355 O ASN A 24 -9.012 2.662 4.540 1.00 1.00 O ATOM 356 CB ASN A 24 -9.988 -0.078 4.399 1.00 1.00 C ATOM 357 CG ASN A 24 -11.286 0.648 4.009 1.00 1.00 C ATOM 358 OD1 ASN A 24 -12.192 -0.007 3.337 1.00 1.00 O flip ATOM 359 ND2 ASN A 24 -11.493 1.808 4.305 1.00 1.00 N flip ATOM 0 H ASN A 24 -7.406 -0.730 4.720 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.072 0.612 2.586 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.103 -1.147 4.219 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.810 0.048 5.467 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -10.794 2.333 4.830 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -12.366 2.257 4.028 1.00 1.00 H new ATOM 366 N ARG A 25 -6.964 1.833 4.247 1.00 1.00 N ATOM 367 CA ARG A 25 -6.250 3.034 4.770 1.00 1.00 C ATOM 368 C ARG A 25 -5.479 3.706 3.629 1.00 1.00 C ATOM 369 O ARG A 25 -4.269 3.638 3.545 1.00 1.00 O ATOM 370 CB ARG A 25 -5.276 2.598 5.911 1.00 1.00 C ATOM 371 CG ARG A 25 -6.050 1.998 7.121 1.00 1.00 C ATOM 372 CD ARG A 25 -6.398 0.511 6.893 1.00 1.00 C ATOM 373 NE ARG A 25 -7.251 0.046 8.024 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.827 -0.903 8.813 1.00 1.00 C ATOM 375 NH1 ARG A 25 -6.114 -0.584 9.858 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.131 -2.140 8.529 1.00 1.00 N ATOM 0 H ARG A 25 -6.347 1.080 3.944 1.00 1.00 H new ATOM 0 HA ARG A 25 -6.967 3.749 5.174 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.570 1.861 5.527 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.692 3.457 6.241 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.448 2.097 8.024 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.966 2.566 7.285 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -6.923 0.386 5.946 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.488 -0.086 6.834 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.166 0.469 8.181 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -5.896 0.394 10.048 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.774 -1.313 10.485 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.691 -2.351 7.703 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.809 -2.896 9.133 1.00 1.00 H new ATOM 390 N GLY A 26 -6.240 4.335 2.771 1.00 1.00 N ATOM 391 CA GLY A 26 -5.679 5.051 1.602 1.00 1.00 C ATOM 392 C GLY A 26 -6.225 6.471 1.468 1.00 1.00 C ATOM 393 O GLY A 26 -7.224 6.824 2.065 1.00 1.00 O ATOM 0 H GLY A 26 -7.257 4.379 2.841 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.593 5.090 1.691 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.905 4.491 0.694 1.00 1.00 H new ATOM 397 N LYS A 27 -5.524 7.233 0.669 1.00 1.00 N ATOM 398 CA LYS A 27 -5.888 8.659 0.398 1.00 1.00 C ATOM 399 C LYS A 27 -5.883 8.958 -1.104 1.00 1.00 C ATOM 400 O LYS A 27 -5.092 8.400 -1.838 1.00 1.00 O ATOM 401 CB LYS A 27 -4.876 9.583 1.102 1.00 1.00 C ATOM 402 CG LYS A 27 -4.967 9.475 2.649 1.00 1.00 C ATOM 403 CD LYS A 27 -6.384 9.833 3.181 1.00 1.00 C ATOM 404 CE LYS A 27 -6.844 11.203 2.648 1.00 1.00 C ATOM 405 NZ LYS A 27 -8.186 11.536 3.204 1.00 1.00 N ATOM 0 H LYS A 27 -4.688 6.917 0.177 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.894 8.835 0.780 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.867 9.327 0.780 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.056 10.615 0.799 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.711 8.461 2.956 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.232 10.141 3.102 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -7.095 9.064 2.879 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -6.374 9.847 4.271 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -6.124 11.972 2.926 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.886 11.185 1.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -8.470 12.483 2.882 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -8.881 10.836 2.875 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -8.145 11.521 4.243 1.00 1.00 H new ATOM 419 N CYS A 28 -6.766 9.837 -1.513 1.00 1.00 N ATOM 420 CA CYS A 28 -6.867 10.226 -2.946 1.00 1.00 C ATOM 421 C CYS A 28 -6.266 11.614 -3.190 1.00 1.00 C ATOM 422 O CYS A 28 -6.624 12.575 -2.540 1.00 1.00 O ATOM 423 CB CYS A 28 -8.323 10.212 -3.298 1.00 1.00 C ATOM 424 SG CYS A 28 -8.765 10.601 -5.008 1.00 1.00 S ATOM 0 H CYS A 28 -7.431 10.307 -0.899 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.306 9.530 -3.569 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.717 9.223 -3.064 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.834 10.921 -2.647 1.00 1.00 H new ATOM 429 N MET A 29 -5.359 11.654 -4.134 1.00 1.00 N ATOM 430 CA MET A 29 -4.664 12.920 -4.511 1.00 1.00 C ATOM 431 C MET A 29 -4.510 12.906 -6.032 1.00 1.00 C ATOM 432 O MET A 29 -4.145 11.882 -6.575 1.00 1.00 O ATOM 433 CB MET A 29 -3.283 12.966 -3.799 1.00 1.00 C ATOM 434 CG MET A 29 -2.439 11.697 -4.081 1.00 1.00 C ATOM 435 SD MET A 29 -0.821 11.590 -3.276 1.00 1.00 S ATOM 436 CE MET A 29 0.159 12.404 -4.561 1.00 1.00 C ATOM 0 H MET A 29 -5.065 10.839 -4.672 1.00 1.00 H new ATOM 0 HA MET A 29 -5.224 13.805 -4.207 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.734 13.847 -4.131 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.433 13.070 -2.724 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.024 10.828 -3.782 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.287 11.624 -5.158 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.204 12.440 -4.253 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.074 11.844 -5.493 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.210 13.418 -4.712 1.00 1.00 H new ATOM 446 N ASN A 30 -4.780 14.027 -6.660 1.00 1.00 N ATOM 447 CA ASN A 30 -4.678 14.172 -8.157 1.00 1.00 C ATOM 448 C ASN A 30 -5.077 12.847 -8.826 1.00 1.00 C ATOM 449 O ASN A 30 -4.296 12.198 -9.493 1.00 1.00 O ATOM 450 CB ASN A 30 -3.220 14.552 -8.516 1.00 1.00 C ATOM 451 CG ASN A 30 -2.842 15.877 -7.840 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.799 15.986 -6.631 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.560 16.909 -8.587 1.00 1.00 N ATOM 0 H ASN A 30 -5.077 14.878 -6.183 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.350 14.952 -8.514 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.540 13.763 -8.194 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -3.115 14.643 -9.597 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.306 17.797 -8.155 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.593 16.827 -9.603 1.00 1.00 H new ATOM 460 N LYS A 31 -6.327 12.531 -8.588 1.00 1.00 N ATOM 461 CA LYS A 31 -7.020 11.314 -9.075 1.00 1.00 C ATOM 462 C LYS A 31 -6.102 10.087 -9.185 1.00 1.00 C ATOM 463 O LYS A 31 -6.085 9.360 -10.159 1.00 1.00 O ATOM 464 CB LYS A 31 -7.691 11.623 -10.457 1.00 1.00 C ATOM 465 CG LYS A 31 -6.700 12.130 -11.539 1.00 1.00 C ATOM 466 CD LYS A 31 -6.468 13.672 -11.489 1.00 1.00 C ATOM 467 CE LYS A 31 -7.573 14.442 -12.251 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.847 14.479 -11.478 1.00 1.00 N ATOM 0 H LYS A 31 -6.935 13.127 -8.027 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.775 11.054 -8.333 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.181 10.720 -10.822 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.470 12.372 -10.312 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.744 11.621 -11.413 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -7.078 11.858 -12.524 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.444 14.003 -10.451 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.496 13.908 -11.921 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -7.237 15.460 -12.450 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.747 13.969 -13.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -9.374 15.342 -11.719 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -9.421 13.645 -11.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.635 14.476 -10.460 1.00 1.00 H new ATOM 482 N LYS A 32 -5.362 9.936 -8.116 1.00 1.00 N ATOM 483 CA LYS A 32 -4.383 8.818 -7.943 1.00 1.00 C ATOM 484 C LYS A 32 -4.575 8.333 -6.508 1.00 1.00 C ATOM 485 O LYS A 32 -4.906 9.139 -5.659 1.00 1.00 O ATOM 486 CB LYS A 32 -2.940 9.327 -8.148 1.00 1.00 C ATOM 487 CG LYS A 32 -2.679 9.531 -9.655 1.00 1.00 C ATOM 488 CD LYS A 32 -1.299 10.191 -9.845 1.00 1.00 C ATOM 489 CE LYS A 32 -1.046 10.414 -11.345 1.00 1.00 C ATOM 490 NZ LYS A 32 0.282 11.057 -11.544 1.00 1.00 N ATOM 0 H LYS A 32 -5.399 10.572 -7.320 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.545 8.021 -8.669 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.794 10.265 -7.612 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.228 8.611 -7.738 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.712 8.574 -10.175 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.458 10.157 -10.090 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.261 11.141 -9.313 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.519 9.558 -9.423 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.082 9.462 -11.874 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.831 11.042 -11.766 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.447 11.205 -12.560 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.301 11.974 -11.053 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.027 10.442 -11.158 1.00 1.00 H new ATOM 504 N CYS A 33 -4.363 7.067 -6.244 1.00 1.00 N ATOM 505 CA CYS A 33 -4.549 6.573 -4.857 1.00 1.00 C ATOM 506 C CYS A 33 -3.228 6.296 -4.137 1.00 1.00 C ATOM 507 O CYS A 33 -2.220 5.967 -4.733 1.00 1.00 O ATOM 508 CB CYS A 33 -5.418 5.306 -4.941 1.00 1.00 C ATOM 509 SG CYS A 33 -5.818 4.413 -3.420 1.00 1.00 S ATOM 0 H CYS A 33 -4.072 6.366 -6.925 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.036 7.345 -4.261 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.359 5.583 -5.416 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.916 4.607 -5.610 1.00 1.00 H new ATOM 514 N ARG A 34 -3.322 6.455 -2.842 1.00 1.00 N ATOM 515 CA ARG A 34 -2.186 6.252 -1.902 1.00 1.00 C ATOM 516 C ARG A 34 -2.692 5.198 -0.911 1.00 1.00 C ATOM 517 O ARG A 34 -3.845 5.248 -0.537 1.00 1.00 O ATOM 518 CB ARG A 34 -1.896 7.604 -1.193 1.00 1.00 C ATOM 519 CG ARG A 34 -0.483 7.708 -0.538 1.00 1.00 C ATOM 520 CD ARG A 34 -0.197 6.581 0.464 1.00 1.00 C ATOM 521 NE ARG A 34 1.053 6.926 1.203 1.00 1.00 N ATOM 522 CZ ARG A 34 2.096 6.139 1.143 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.107 5.042 1.847 1.00 1.00 N ATOM 524 NH2 ARG A 34 3.095 6.479 0.377 1.00 1.00 N ATOM 0 H ARG A 34 -4.188 6.732 -2.379 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.263 5.927 -2.382 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -2.005 8.410 -1.919 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.651 7.764 -0.423 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.275 7.691 -1.321 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -0.395 8.668 -0.030 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.030 6.467 1.157 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.082 5.630 -0.055 1.00 1.00 H new ATOM 0 HE ARG A 34 1.094 7.781 1.758 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.308 4.806 2.436 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.914 4.420 1.809 1.00 1.00 H new ATOM 0 HH21 ARG A 34 3.054 7.345 -0.161 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.918 5.879 0.316 1.00 1.00 H new ATOM 538 N CYS A 35 -1.854 4.277 -0.516 1.00 1.00 N ATOM 539 CA CYS A 35 -2.274 3.228 0.449 1.00 1.00 C ATOM 540 C CYS A 35 -1.246 3.163 1.581 1.00 1.00 C ATOM 541 O CYS A 35 -0.109 3.543 1.388 1.00 1.00 O ATOM 542 CB CYS A 35 -2.345 1.936 -0.321 1.00 1.00 C ATOM 543 SG CYS A 35 -3.396 1.959 -1.794 1.00 1.00 S ATOM 0 H CYS A 35 -0.885 4.209 -0.827 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.244 3.436 0.900 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.335 1.657 -0.622 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.705 1.155 0.348 1.00 1.00 H new