USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 3 LYS NZ :NH3+ 157:sc= 1.99 (180deg=0.991) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= -0.0406 (180deg=-0.358) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.561 X(o=-0.56,f=-0.8) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -8.62! C(o=-8.6!,f=-18!) USER MOD Single : A 27 MET CE :methyl 140:sc= -0.865 (180deg=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.206 0.124 -5.006 1.00 0.00 N ATOM 11 CA CYS A 2 -7.832 0.040 -4.415 1.00 0.00 C ATOM 12 C CYS A 2 -6.867 0.957 -5.186 1.00 0.00 C ATOM 13 O CYS A 2 -7.075 1.240 -6.352 1.00 0.00 O ATOM 14 CB CYS A 2 -7.418 -1.427 -4.576 1.00 0.00 C ATOM 15 SG CYS A 2 -7.477 -1.881 -6.333 1.00 0.00 S ATOM 0 HA CYS A 2 -7.811 0.358 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.412 -1.578 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.084 -2.070 -4.000 1.00 0.00 H new ATOM 20 N LYS A 3 -5.820 1.421 -4.558 1.00 0.00 N ATOM 21 CA LYS A 3 -4.851 2.312 -5.277 1.00 0.00 C ATOM 22 C LYS A 3 -3.514 1.597 -5.485 1.00 0.00 C ATOM 23 O LYS A 3 -3.348 0.441 -5.119 1.00 0.00 O ATOM 24 CB LYS A 3 -4.669 3.551 -4.388 1.00 0.00 C ATOM 25 CG LYS A 3 -6.037 4.114 -3.984 1.00 0.00 C ATOM 26 CD LYS A 3 -6.105 4.289 -2.461 1.00 0.00 C ATOM 27 CE LYS A 3 -5.662 5.710 -2.089 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.649 6.199 -1.083 1.00 0.00 N ATOM 0 H LYS A 3 -5.591 1.226 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.222 2.585 -6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.097 3.289 -3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.097 4.310 -4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.205 5.072 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.828 3.442 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.121 4.109 -2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.463 3.557 -1.971 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.653 5.709 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.647 6.356 -2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.219 6.956 -0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.489 6.568 -1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.928 5.414 -0.460 1.00 0.00 H new ATOM 42 N LEU A 4 -2.564 2.279 -6.067 1.00 0.00 N ATOM 43 CA LEU A 4 -1.229 1.661 -6.307 1.00 0.00 C ATOM 44 C LEU A 4 -0.290 1.991 -5.132 1.00 0.00 C ATOM 45 O LEU A 4 -0.719 2.100 -3.999 1.00 0.00 O ATOM 46 CB LEU A 4 -0.722 2.287 -7.626 1.00 0.00 C ATOM 47 CG LEU A 4 -1.537 1.777 -8.828 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.709 0.264 -8.751 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.910 2.439 -8.831 1.00 0.00 C ATOM 0 H LEU A 4 -2.657 3.243 -6.388 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.273 0.574 -6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.793 3.373 -7.568 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.331 2.044 -7.767 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.002 2.027 -9.744 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.287 -0.081 -9.608 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.730 -0.214 -8.758 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.233 0.004 -7.831 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.486 2.077 -9.682 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.434 2.194 -7.907 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.793 3.520 -8.905 1.00 0.00 H new ATOM 61 N THR A 5 0.978 2.131 -5.394 1.00 0.00 N ATOM 62 CA THR A 5 1.959 2.433 -4.306 1.00 0.00 C ATOM 63 C THR A 5 1.868 3.906 -3.867 1.00 0.00 C ATOM 64 O THR A 5 1.381 4.210 -2.797 1.00 0.00 O ATOM 65 CB THR A 5 3.349 2.126 -4.901 1.00 0.00 C ATOM 66 OG1 THR A 5 3.210 1.369 -6.101 1.00 0.00 O ATOM 67 CG2 THR A 5 4.178 1.331 -3.886 1.00 0.00 C ATOM 0 H THR A 5 1.385 2.049 -6.326 1.00 0.00 H new ATOM 0 HA THR A 5 1.759 1.836 -3.416 1.00 0.00 H new ATOM 0 HB THR A 5 3.854 3.065 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.097 1.180 -6.473 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.160 1.115 -4.308 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.296 1.916 -2.974 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.669 0.396 -3.653 1.00 0.00 H new ATOM 75 N PHE A 6 2.344 4.822 -4.670 1.00 0.00 N ATOM 76 CA PHE A 6 2.308 6.271 -4.276 1.00 0.00 C ATOM 77 C PHE A 6 0.893 6.875 -4.345 1.00 0.00 C ATOM 78 O PHE A 6 0.715 8.008 -4.764 1.00 0.00 O ATOM 79 CB PHE A 6 3.243 6.976 -5.268 1.00 0.00 C ATOM 80 CG PHE A 6 4.558 7.265 -4.596 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.251 6.242 -3.935 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.088 8.562 -4.625 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.476 6.515 -3.308 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.315 8.835 -3.997 1.00 0.00 C ATOM 85 CZ PHE A 6 7.006 7.811 -3.337 1.00 0.00 C ATOM 0 H PHE A 6 2.757 4.634 -5.583 1.00 0.00 H new ATOM 0 HA PHE A 6 2.619 6.394 -3.239 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.400 6.348 -6.145 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.789 7.903 -5.617 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.842 5.243 -3.908 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.553 9.352 -5.130 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.011 5.725 -2.802 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.725 9.834 -4.023 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.947 8.021 -2.851 1.00 0.00 H new ATOM 95 N TRP A 7 -0.110 6.157 -3.903 1.00 0.00 N ATOM 96 CA TRP A 7 -1.486 6.719 -3.905 1.00 0.00 C ATOM 97 C TRP A 7 -1.911 6.946 -2.455 1.00 0.00 C ATOM 98 O TRP A 7 -2.149 6.000 -1.730 1.00 0.00 O ATOM 99 CB TRP A 7 -2.361 5.664 -4.575 1.00 0.00 C ATOM 100 CG TRP A 7 -2.045 5.611 -6.034 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.812 5.450 -6.551 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.958 5.703 -7.164 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.901 5.468 -7.927 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.203 5.608 -8.357 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.350 5.862 -7.271 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.810 5.664 -9.610 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.962 5.917 -8.529 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.193 5.816 -9.695 1.00 0.00 C ATOM 0 H TRP A 7 -0.030 5.206 -3.542 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.562 7.670 -4.433 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.188 4.689 -4.119 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.414 5.903 -4.428 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.097 5.327 -5.981 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.099 5.387 -8.552 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.951 5.942 -6.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.214 5.590 -10.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.033 6.038 -8.601 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.672 5.856 -10.662 1.00 0.00 H new ATOM 119 N LYS A 8 -1.971 8.194 -2.025 1.00 0.00 N ATOM 120 CA LYS A 8 -2.346 8.521 -0.600 1.00 0.00 C ATOM 121 C LYS A 8 -3.314 7.480 -0.031 1.00 0.00 C ATOM 122 O LYS A 8 -4.506 7.510 -0.291 1.00 0.00 O ATOM 123 CB LYS A 8 -3.000 9.914 -0.644 1.00 0.00 C ATOM 124 CG LYS A 8 -3.890 10.062 -1.893 1.00 0.00 C ATOM 125 CD LYS A 8 -5.353 10.172 -1.468 1.00 0.00 C ATOM 126 CE LYS A 8 -6.130 11.051 -2.461 1.00 0.00 C ATOM 127 NZ LYS A 8 -5.723 12.450 -2.146 1.00 0.00 N ATOM 0 H LYS A 8 -1.774 9.008 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.471 8.512 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.598 10.068 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.228 10.683 -0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.597 10.947 -2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.755 9.204 -2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.801 9.180 -1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.417 10.598 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.885 10.792 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.206 10.918 -2.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.561 13.002 -1.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.042 12.445 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.282 12.880 -2.984 1.00 0.00 H new ATOM 141 N CYS A 9 -2.802 6.541 0.721 1.00 0.00 N ATOM 142 CA CYS A 9 -3.682 5.472 1.286 1.00 0.00 C ATOM 143 C CYS A 9 -3.835 5.613 2.800 1.00 0.00 C ATOM 144 O CYS A 9 -3.152 6.393 3.435 1.00 0.00 O ATOM 145 CB CYS A 9 -2.998 4.141 0.942 1.00 0.00 C ATOM 146 SG CYS A 9 -1.225 4.211 1.335 1.00 0.00 S ATOM 0 H CYS A 9 -1.815 6.467 0.969 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.686 5.536 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.468 3.330 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.133 3.920 -0.117 1.00 0.00 H new ATOM 151 N LYS A 10 -4.729 4.849 3.375 1.00 0.00 N ATOM 152 CA LYS A 10 -4.941 4.902 4.852 1.00 0.00 C ATOM 153 C LYS A 10 -4.383 3.630 5.505 1.00 0.00 C ATOM 154 O LYS A 10 -3.798 3.671 6.569 1.00 0.00 O ATOM 155 CB LYS A 10 -6.461 4.973 5.041 1.00 0.00 C ATOM 156 CG LYS A 10 -6.942 6.413 4.840 1.00 0.00 C ATOM 157 CD LYS A 10 -7.462 6.978 6.168 1.00 0.00 C ATOM 158 CE LYS A 10 -8.981 6.774 6.255 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.579 8.124 6.027 1.00 0.00 N ATOM 0 H LYS A 10 -5.325 4.186 2.880 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.436 5.752 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.956 4.312 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.729 4.626 6.039 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.125 7.030 4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.731 6.441 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.970 6.481 7.004 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.223 8.039 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.325 6.061 5.506 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.268 6.377 7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.616 8.057 6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.242 8.781 6.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.296 8.475 5.090 1.00 0.00 H new ATOM 173 N ASN A 11 -4.556 2.497 4.868 1.00 0.00 N ATOM 174 CA ASN A 11 -4.036 1.214 5.442 1.00 0.00 C ATOM 175 C ASN A 11 -3.285 0.432 4.360 1.00 0.00 C ATOM 176 O ASN A 11 -3.424 0.708 3.183 1.00 0.00 O ATOM 177 CB ASN A 11 -5.272 0.436 5.925 1.00 0.00 C ATOM 178 CG ASN A 11 -6.368 0.467 4.855 1.00 0.00 C ATOM 179 OD1 ASN A 11 -7.082 1.438 4.729 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.540 -0.563 4.081 1.00 0.00 N ATOM 0 H ASN A 11 -5.036 2.404 3.973 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.338 1.383 6.262 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.998 -0.596 6.146 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.646 0.872 6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.273 -0.551 3.372 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.942 -1.383 4.183 1.00 0.00 H new ATOM 187 N LYS A 12 -2.477 -0.528 4.742 1.00 0.00 N ATOM 188 CA LYS A 12 -1.704 -1.312 3.729 1.00 0.00 C ATOM 189 C LYS A 12 -2.644 -2.041 2.748 1.00 0.00 C ATOM 190 O LYS A 12 -2.337 -2.178 1.582 1.00 0.00 O ATOM 191 CB LYS A 12 -0.852 -2.309 4.533 1.00 0.00 C ATOM 192 CG LYS A 12 -1.741 -3.298 5.294 1.00 0.00 C ATOM 193 CD LYS A 12 -0.955 -3.880 6.478 1.00 0.00 C ATOM 194 CE LYS A 12 -0.880 -5.407 6.355 1.00 0.00 C ATOM 195 NZ LYS A 12 0.277 -5.819 7.208 1.00 0.00 N ATOM 0 H LYS A 12 -2.320 -0.802 5.712 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.081 -0.662 3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.189 -2.853 3.860 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.218 -1.768 5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.640 -2.796 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.066 -4.099 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.050 -3.459 6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.437 -3.605 7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.804 -5.874 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.732 -5.711 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.386 -6.853 7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.145 -5.366 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.106 -5.525 8.191 1.00 0.00 H new ATOM 209 N LYS A 13 -3.791 -2.488 3.200 1.00 0.00 N ATOM 210 CA LYS A 13 -4.744 -3.183 2.274 1.00 0.00 C ATOM 211 C LYS A 13 -5.470 -2.164 1.367 1.00 0.00 C ATOM 212 O LYS A 13 -6.334 -2.526 0.593 1.00 0.00 O ATOM 213 CB LYS A 13 -5.744 -3.898 3.195 1.00 0.00 C ATOM 214 CG LYS A 13 -6.437 -5.041 2.440 1.00 0.00 C ATOM 215 CD LYS A 13 -7.388 -5.780 3.390 1.00 0.00 C ATOM 216 CE LYS A 13 -8.165 -6.856 2.619 1.00 0.00 C ATOM 217 NZ LYS A 13 -9.422 -7.069 3.400 1.00 0.00 N ATOM 0 H LYS A 13 -4.109 -2.403 4.166 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.231 -3.877 1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.226 -4.292 4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.488 -3.188 3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.991 -4.645 1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.693 -5.732 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.822 -6.239 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.082 -5.074 3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.384 -6.531 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.589 -7.778 2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.004 -7.793 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.184 -7.386 4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.954 -6.177 3.451 1.00 0.00 H new ATOM 231 N GLU A 14 -5.133 -0.893 1.452 1.00 0.00 N ATOM 232 CA GLU A 14 -5.809 0.127 0.595 1.00 0.00 C ATOM 233 C GLU A 14 -5.270 0.058 -0.848 1.00 0.00 C ATOM 234 O GLU A 14 -5.962 0.390 -1.798 1.00 0.00 O ATOM 235 CB GLU A 14 -5.468 1.469 1.251 1.00 0.00 C ATOM 236 CG GLU A 14 -5.947 2.617 0.362 1.00 0.00 C ATOM 237 CD GLU A 14 -6.906 3.519 1.141 1.00 0.00 C ATOM 238 OE1 GLU A 14 -7.854 2.999 1.699 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.682 4.716 1.154 1.00 0.00 O ATOM 0 H GLU A 14 -4.419 -0.524 2.079 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.886 -0.029 0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.940 1.535 2.231 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.392 1.544 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.093 3.197 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.446 2.219 -0.522 1.00 0.00 H new ATOM 246 N CYS A 15 -4.053 -0.390 -1.030 1.00 0.00 N ATOM 247 CA CYS A 15 -3.506 -0.490 -2.422 1.00 0.00 C ATOM 248 C CYS A 15 -3.744 -1.908 -2.952 1.00 0.00 C ATOM 249 O CYS A 15 -3.622 -2.877 -2.224 1.00 0.00 O ATOM 250 CB CYS A 15 -1.992 -0.168 -2.382 1.00 0.00 C ATOM 251 SG CYS A 15 -1.308 -0.257 -0.698 1.00 0.00 S ATOM 0 H CYS A 15 -3.420 -0.688 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.004 0.218 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.458 -0.867 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.825 0.830 -2.787 1.00 0.00 H new ATOM 256 N CYS A 16 -4.097 -2.040 -4.210 1.00 0.00 N ATOM 257 CA CYS A 16 -4.355 -3.406 -4.770 1.00 0.00 C ATOM 258 C CYS A 16 -3.097 -4.258 -4.655 1.00 0.00 C ATOM 259 O CYS A 16 -3.120 -5.322 -4.068 1.00 0.00 O ATOM 260 CB CYS A 16 -4.747 -3.201 -6.234 1.00 0.00 C ATOM 261 SG CYS A 16 -6.492 -3.642 -6.444 1.00 0.00 S ATOM 0 H CYS A 16 -4.217 -1.269 -4.867 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.146 -3.925 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.583 -2.164 -6.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.122 -3.817 -6.881 1.00 0.00 H new ATOM 266 N GLY A 17 -1.995 -3.793 -5.182 1.00 0.00 N ATOM 267 CA GLY A 17 -0.738 -4.582 -5.059 1.00 0.00 C ATOM 268 C GLY A 17 -0.336 -4.567 -3.583 1.00 0.00 C ATOM 269 O GLY A 17 0.136 -3.563 -3.091 1.00 0.00 O ATOM 0 H GLY A 17 -1.912 -2.911 -5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.890 -5.604 -5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.049 -4.150 -5.676 1.00 0.00 H new ATOM 273 N TRP A 18 -0.559 -5.656 -2.878 1.00 0.00 N ATOM 274 CA TRP A 18 -0.234 -5.728 -1.413 1.00 0.00 C ATOM 275 C TRP A 18 1.035 -4.933 -1.073 1.00 0.00 C ATOM 276 O TRP A 18 2.152 -5.401 -1.219 1.00 0.00 O ATOM 277 CB TRP A 18 -0.055 -7.219 -1.104 1.00 0.00 C ATOM 278 CG TRP A 18 -1.368 -7.793 -0.665 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.313 -7.128 0.043 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.896 -9.130 -0.893 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.385 -7.973 0.260 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.178 -9.218 -0.299 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.394 -10.259 -1.557 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.928 -10.390 -0.353 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.147 -11.442 -1.613 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.414 -11.506 -1.016 1.00 0.00 C ATOM 0 H TRP A 18 -0.959 -6.512 -3.263 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.027 -5.284 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.308 -7.745 -1.987 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.693 -7.353 -0.323 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.240 -6.105 0.382 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.227 -7.709 0.771 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.423 -10.218 -2.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.900 -10.435 0.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.748 -12.309 -2.119 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.991 -12.417 -1.069 1.00 0.00 H new ATOM 297 N ASN A 19 0.846 -3.727 -0.621 1.00 0.00 N ATOM 298 CA ASN A 19 1.988 -2.848 -0.258 1.00 0.00 C ATOM 299 C ASN A 19 1.744 -2.259 1.130 1.00 0.00 C ATOM 300 O ASN A 19 0.690 -2.444 1.711 1.00 0.00 O ATOM 301 CB ASN A 19 1.987 -1.767 -1.338 1.00 0.00 C ATOM 302 CG ASN A 19 3.277 -0.959 -1.255 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.454 -0.192 -0.343 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.189 -1.102 -2.169 1.00 0.00 N ATOM 0 H ASN A 19 -0.073 -3.305 -0.485 1.00 0.00 H new ATOM 0 HA ASN A 19 2.946 -3.366 -0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.895 -2.224 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.126 -1.111 -1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.054 -0.565 -2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.040 -1.751 -2.941 1.00 0.00 H new ATOM 311 N ALA A 20 2.699 -1.569 1.685 1.00 0.00 N ATOM 312 CA ALA A 20 2.499 -0.999 3.044 1.00 0.00 C ATOM 313 C ALA A 20 2.283 0.514 2.987 1.00 0.00 C ATOM 314 O ALA A 20 3.109 1.253 2.475 1.00 0.00 O ATOM 315 CB ALA A 20 3.787 -1.315 3.790 1.00 0.00 C ATOM 0 H ALA A 20 3.605 -1.376 1.259 1.00 0.00 H new ATOM 0 HA ALA A 20 1.617 -1.418 3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.723 -0.927 4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.933 -2.395 3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.628 -0.850 3.276 1.00 0.00 H new ATOM 321 N CYS A 21 1.197 0.986 3.538 1.00 0.00 N ATOM 322 CA CYS A 21 0.943 2.459 3.551 1.00 0.00 C ATOM 323 C CYS A 21 1.786 3.061 4.683 1.00 0.00 C ATOM 324 O CYS A 21 1.342 3.180 5.807 1.00 0.00 O ATOM 325 CB CYS A 21 -0.558 2.600 3.828 1.00 0.00 C ATOM 326 SG CYS A 21 -1.121 4.255 3.353 1.00 0.00 S ATOM 0 H CYS A 21 0.474 0.417 3.980 1.00 0.00 H new ATOM 0 HA CYS A 21 1.208 2.969 2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.112 1.844 3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.759 2.428 4.885 1.00 0.00 H new ATOM 331 N ALA A 22 3.026 3.381 4.401 1.00 0.00 N ATOM 332 CA ALA A 22 3.935 3.904 5.471 1.00 0.00 C ATOM 333 C ALA A 22 4.190 5.413 5.351 1.00 0.00 C ATOM 334 O ALA A 22 3.751 6.193 6.175 1.00 0.00 O ATOM 335 CB ALA A 22 5.241 3.125 5.263 1.00 0.00 C ATOM 0 H ALA A 22 3.449 3.303 3.476 1.00 0.00 H new ATOM 0 HA ALA A 22 3.498 3.769 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.975 3.440 6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.049 2.058 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.628 3.323 4.263 1.00 0.00 H new ATOM 341 N LEU A 23 4.924 5.824 4.356 1.00 0.00 N ATOM 342 CA LEU A 23 5.249 7.276 4.196 1.00 0.00 C ATOM 343 C LEU A 23 4.032 8.043 3.652 1.00 0.00 C ATOM 344 O LEU A 23 4.123 8.736 2.661 1.00 0.00 O ATOM 345 CB LEU A 23 6.413 7.303 3.185 1.00 0.00 C ATOM 346 CG LEU A 23 7.758 6.985 3.874 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.568 6.044 5.066 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.693 6.316 2.866 1.00 0.00 C ATOM 0 H LEU A 23 5.318 5.215 3.639 1.00 0.00 H new ATOM 0 HA LEU A 23 5.514 7.751 5.140 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.227 6.578 2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.466 8.284 2.713 1.00 0.00 H new ATOM 0 HG LEU A 23 8.182 7.922 4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.535 5.841 5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.908 6.511 5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.126 5.108 4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.644 6.089 3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.239 5.393 2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.863 6.989 2.025 1.00 0.00 H new ATOM 360 N GLY A 24 2.889 7.918 4.287 1.00 0.00 N ATOM 361 CA GLY A 24 1.669 8.635 3.796 1.00 0.00 C ATOM 362 C GLY A 24 1.151 7.983 2.503 1.00 0.00 C ATOM 363 O GLY A 24 0.200 8.457 1.902 1.00 0.00 O ATOM 0 H GLY A 24 2.749 7.351 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.892 8.610 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.904 9.684 3.614 1.00 0.00 H new ATOM 367 N ILE A 25 1.762 6.905 2.068 1.00 0.00 N ATOM 368 CA ILE A 25 1.312 6.219 0.820 1.00 0.00 C ATOM 369 C ILE A 25 1.734 4.753 0.875 1.00 0.00 C ATOM 370 O ILE A 25 2.407 4.331 1.800 1.00 0.00 O ATOM 371 CB ILE A 25 2.038 6.894 -0.356 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.870 8.100 0.095 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.019 7.352 -1.389 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.565 8.721 -1.123 1.00 0.00 C ATOM 0 H ILE A 25 2.560 6.470 2.531 1.00 0.00 H new ATOM 0 HA ILE A 25 0.230 6.283 0.710 1.00 0.00 H new ATOM 0 HB ILE A 25 2.717 6.158 -0.787 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.229 8.838 0.578 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.611 7.790 0.832 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.535 7.830 -2.222 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.460 6.491 -1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.332 8.063 -0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.158 9.579 -0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.217 7.981 -1.586 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.815 9.045 -1.844 1.00 0.00 H new ATOM 386 N CYS A 26 1.400 3.984 -0.127 1.00 0.00 N ATOM 387 CA CYS A 26 1.845 2.564 -0.133 1.00 0.00 C ATOM 388 C CYS A 26 3.280 2.545 -0.651 1.00 0.00 C ATOM 389 O CYS A 26 3.530 2.928 -1.776 1.00 0.00 O ATOM 390 CB CYS A 26 0.892 1.830 -1.087 1.00 0.00 C ATOM 391 SG CYS A 26 -0.728 1.639 -0.294 1.00 0.00 S ATOM 0 H CYS A 26 0.845 4.275 -0.932 1.00 0.00 H new ATOM 0 HA CYS A 26 1.824 2.089 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.790 2.389 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.300 0.853 -1.345 1.00 0.00 H new ATOM 396 N MET A 27 4.236 2.150 0.150 1.00 0.00 N ATOM 397 CA MET A 27 5.641 2.171 -0.342 1.00 0.00 C ATOM 398 C MET A 27 6.437 0.925 0.116 1.00 0.00 C ATOM 399 O MET A 27 6.586 -0.010 -0.652 1.00 0.00 O ATOM 400 CB MET A 27 6.206 3.475 0.227 1.00 0.00 C ATOM 401 CG MET A 27 5.749 4.666 -0.617 1.00 0.00 C ATOM 402 SD MET A 27 6.766 6.107 -0.200 1.00 0.00 S ATOM 403 CE MET A 27 8.378 5.421 -0.669 1.00 0.00 C ATOM 0 H MET A 27 4.107 1.820 1.106 1.00 0.00 H new ATOM 0 HA MET A 27 5.707 2.135 -1.429 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.875 3.603 1.258 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.295 3.430 0.245 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.842 4.434 -1.678 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.697 4.880 -0.428 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.970 6.190 -1.165 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.901 5.079 0.224 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.232 4.581 -1.348 1.00 0.00 H new ATOM 413 N PRO A 28 6.955 0.940 1.328 1.00 0.00 N ATOM 414 CA PRO A 28 7.763 -0.212 1.821 1.00 0.00 C ATOM 415 C PRO A 28 6.877 -1.376 2.261 1.00 0.00 C ATOM 416 O PRO A 28 6.434 -1.423 3.396 1.00 0.00 O ATOM 417 CB PRO A 28 8.512 0.355 3.021 1.00 0.00 C ATOM 418 CG PRO A 28 7.659 1.472 3.512 1.00 0.00 C ATOM 419 CD PRO A 28 6.856 1.989 2.344 1.00 0.00 C ATOM 0 HA PRO A 28 8.419 -0.610 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.654 -0.402 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.503 0.710 2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.998 1.126 4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.275 2.266 3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.819 2.170 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.256 2.934 1.977 1.00 0.00 H new ATOM 427 N ARG A 29 6.635 -2.306 1.375 1.00 0.00 N ATOM 428 CA ARG A 29 5.775 -3.501 1.709 1.00 0.00 C ATOM 429 C ARG A 29 6.367 -4.282 2.877 1.00 0.00 C ATOM 430 O ARG A 29 5.614 -4.620 3.768 1.00 0.00 O ATOM 431 CB ARG A 29 5.758 -4.381 0.436 1.00 0.00 C ATOM 432 CG ARG A 29 5.297 -3.559 -0.765 1.00 0.00 C ATOM 433 CD ARG A 29 6.439 -3.464 -1.773 1.00 0.00 C ATOM 434 NE ARG A 29 6.328 -4.705 -2.594 1.00 0.00 N ATOM 435 CZ ARG A 29 6.703 -4.722 -3.860 1.00 0.00 C ATOM 436 NH1 ARG A 29 7.265 -3.669 -4.407 1.00 0.00 N ATOM 437 NH2 ARG A 29 6.530 -5.802 -4.574 1.00 0.00 N ATOM 438 OXT ARG A 29 7.558 -4.531 2.860 1.00 0.00 O ATOM 0 H ARG A 29 6.997 -2.296 0.421 1.00 0.00 H new ATOM 0 HA ARG A 29 4.771 -3.194 2.003 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.754 -4.784 0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.092 -5.231 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.426 -4.024 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.994 -2.562 -0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.347 -2.571 -2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.405 -3.407 -1.272 1.00 0.00 H new ATOM 0 HE ARG A 29 5.956 -5.555 -2.170 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.416 -2.826 -3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.551 -3.694 -5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.106 -6.629 -4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.819 -5.818 -5.552 1.00 0.00 H new