USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=3 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+ 162:sc= 1.14 (180deg=0.673) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.677 K(o=-0.68,f=-11!) 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= -2.25! C(o=-2.2!,f=-3.5!) USER MOD Single : A 27 MET CE :methyl 140:sc= -1.37 (180deg=-4.65!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.973 -0.030 -5.306 1.00 0.00 N ATOM 11 CA CYS A 2 -7.787 0.212 -4.423 1.00 0.00 C ATOM 12 C CYS A 2 -6.787 1.143 -5.122 1.00 0.00 C ATOM 13 O CYS A 2 -6.920 1.432 -6.297 1.00 0.00 O ATOM 14 CB CYS A 2 -7.166 -1.173 -4.195 1.00 0.00 C ATOM 15 SG CYS A 2 -7.028 -2.059 -5.771 1.00 0.00 S ATOM 0 HA CYS A 2 -8.064 0.691 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.181 -1.068 -3.740 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.779 -1.745 -3.499 1.00 0.00 H new ATOM 20 N LYS A 3 -5.787 1.615 -4.413 1.00 0.00 N ATOM 21 CA LYS A 3 -4.778 2.527 -5.051 1.00 0.00 C ATOM 22 C LYS A 3 -3.480 1.771 -5.345 1.00 0.00 C ATOM 23 O LYS A 3 -3.328 0.615 -4.993 1.00 0.00 O ATOM 24 CB LYS A 3 -4.516 3.659 -4.047 1.00 0.00 C ATOM 25 CG LYS A 3 -5.844 4.230 -3.536 1.00 0.00 C ATOM 26 CD LYS A 3 -5.586 5.169 -2.353 1.00 0.00 C ATOM 27 CE LYS A 3 -6.876 5.919 -2.001 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.585 6.616 -0.715 1.00 0.00 N ATOM 0 H LYS A 3 -5.625 1.411 -3.427 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.149 2.916 -5.999 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.927 3.284 -3.210 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.931 4.447 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.350 4.770 -4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.505 3.419 -3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.239 4.598 -1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.798 5.879 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.144 6.630 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.715 5.231 -1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.281 7.374 -0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.641 5.935 0.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.630 7.025 -0.750 1.00 0.00 H new ATOM 42 N LEU A 4 -2.545 2.421 -5.987 1.00 0.00 N ATOM 43 CA LEU A 4 -1.249 1.761 -6.320 1.00 0.00 C ATOM 44 C LEU A 4 -0.224 2.010 -5.192 1.00 0.00 C ATOM 45 O LEU A 4 -0.543 1.884 -4.023 1.00 0.00 O ATOM 46 CB LEU A 4 -0.807 2.404 -7.651 1.00 0.00 C ATOM 47 CG LEU A 4 -1.668 1.890 -8.816 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.839 0.377 -8.721 1.00 0.00 C ATOM 49 CD2 LEU A 4 -3.044 2.555 -8.779 1.00 0.00 C ATOM 0 H LEU A 4 -2.625 3.389 -6.297 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.336 0.679 -6.416 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.890 3.489 -7.582 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.242 2.176 -7.840 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.167 2.136 -9.752 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.451 0.027 -9.552 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.861 -0.103 -8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.327 0.124 -7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.649 2.186 -9.607 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.537 2.318 -7.836 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.929 3.635 -8.867 1.00 0.00 H new ATOM 61 N THR A 5 0.998 2.337 -5.525 1.00 0.00 N ATOM 62 CA THR A 5 2.029 2.563 -4.477 1.00 0.00 C ATOM 63 C THR A 5 2.000 4.012 -3.959 1.00 0.00 C ATOM 64 O THR A 5 1.578 4.269 -2.849 1.00 0.00 O ATOM 65 CB THR A 5 3.375 2.256 -5.162 1.00 0.00 C ATOM 66 OG1 THR A 5 3.151 1.727 -6.473 1.00 0.00 O ATOM 67 CG2 THR A 5 4.159 1.242 -4.328 1.00 0.00 C ATOM 0 H THR A 5 1.324 2.457 -6.484 1.00 0.00 H new ATOM 0 HA THR A 5 1.856 1.930 -3.606 1.00 0.00 H new ATOM 0 HB THR A 5 3.948 3.180 -5.244 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.012 1.537 -6.901 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.110 1.028 -4.816 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.345 1.653 -3.336 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.582 0.322 -4.237 1.00 0.00 H new ATOM 75 N PHE A 6 2.446 4.957 -4.744 1.00 0.00 N ATOM 76 CA PHE A 6 2.472 6.385 -4.286 1.00 0.00 C ATOM 77 C PHE A 6 1.070 7.014 -4.238 1.00 0.00 C ATOM 78 O PHE A 6 0.913 8.200 -4.471 1.00 0.00 O ATOM 79 CB PHE A 6 3.360 7.121 -5.298 1.00 0.00 C ATOM 80 CG PHE A 6 4.657 7.516 -4.631 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.421 6.556 -3.954 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.096 8.846 -4.687 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.619 6.924 -3.333 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.294 9.212 -4.064 1.00 0.00 C ATOM 85 CZ PHE A 6 7.058 8.252 -3.391 1.00 0.00 C ATOM 0 H PHE A 6 2.796 4.804 -5.690 1.00 0.00 H new ATOM 0 HA PHE A 6 2.854 6.454 -3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.560 6.480 -6.157 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.847 8.006 -5.673 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.084 5.531 -3.912 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.510 9.587 -5.210 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.205 6.184 -2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.630 10.238 -4.103 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.986 8.535 -2.917 1.00 0.00 H new ATOM 95 N TRP A 7 0.056 6.257 -3.901 1.00 0.00 N ATOM 96 CA TRP A 7 -1.306 6.846 -3.802 1.00 0.00 C ATOM 97 C TRP A 7 -1.617 7.077 -2.325 1.00 0.00 C ATOM 98 O TRP A 7 -1.636 6.139 -1.552 1.00 0.00 O ATOM 99 CB TRP A 7 -2.247 5.793 -4.391 1.00 0.00 C ATOM 100 CG TRP A 7 -2.092 5.740 -5.879 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.918 5.614 -6.536 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.129 5.795 -6.902 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.166 5.606 -7.895 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.513 5.712 -8.172 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.528 5.913 -6.849 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.260 5.743 -9.349 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.283 5.943 -8.032 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.649 5.858 -9.280 1.00 0.00 C ATOM 0 H TRP A 7 0.116 5.261 -3.692 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.405 7.796 -4.327 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.028 4.816 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.279 6.031 -4.133 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.055 5.533 -6.074 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.440 5.531 -8.608 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.025 5.981 -5.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.767 5.678 -10.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.358 6.032 -7.981 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.235 5.882 -10.187 1.00 0.00 H new ATOM 119 N LYS A 8 -1.824 8.310 -1.922 1.00 0.00 N ATOM 120 CA LYS A 8 -2.108 8.601 -0.482 1.00 0.00 C ATOM 121 C LYS A 8 -3.122 7.597 0.073 1.00 0.00 C ATOM 122 O LYS A 8 -4.317 7.692 -0.171 1.00 0.00 O ATOM 123 CB LYS A 8 -2.668 10.027 -0.463 1.00 0.00 C ATOM 124 CG LYS A 8 -2.284 10.713 0.852 1.00 0.00 C ATOM 125 CD LYS A 8 -0.870 11.296 0.751 1.00 0.00 C ATOM 126 CE LYS A 8 -0.305 11.515 2.164 1.00 0.00 C ATOM 127 NZ LYS A 8 1.031 12.150 1.965 1.00 0.00 N ATOM 0 H LYS A 8 -1.808 9.128 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.218 8.516 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.277 10.593 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.753 10.004 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.997 11.506 1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.332 9.997 1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.225 10.619 0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.892 12.240 0.206 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.960 12.156 2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.215 10.571 2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.472 12.327 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.638 11.515 1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.915 13.051 1.459 1.00 0.00 H new ATOM 141 N CYS A 9 -2.650 6.619 0.794 1.00 0.00 N ATOM 142 CA CYS A 9 -3.575 5.582 1.346 1.00 0.00 C ATOM 143 C CYS A 9 -3.827 5.786 2.842 1.00 0.00 C ATOM 144 O CYS A 9 -3.145 6.542 3.509 1.00 0.00 O ATOM 145 CB CYS A 9 -2.876 4.233 1.108 1.00 0.00 C ATOM 146 SG CYS A 9 -1.159 4.297 1.695 1.00 0.00 S ATOM 0 H CYS A 9 -1.665 6.490 1.027 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.549 5.636 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.415 3.440 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.895 3.989 0.046 1.00 0.00 H new ATOM 151 N LYS A 10 -4.800 5.092 3.367 1.00 0.00 N ATOM 152 CA LYS A 10 -5.116 5.183 4.819 1.00 0.00 C ATOM 153 C LYS A 10 -4.694 3.865 5.489 1.00 0.00 C ATOM 154 O LYS A 10 -4.093 3.854 6.549 1.00 0.00 O ATOM 155 CB LYS A 10 -6.636 5.374 4.884 1.00 0.00 C ATOM 156 CG LYS A 10 -7.026 5.976 6.239 1.00 0.00 C ATOM 157 CD LYS A 10 -8.299 6.817 6.080 1.00 0.00 C ATOM 158 CE LYS A 10 -9.537 5.931 6.277 1.00 0.00 C ATOM 159 NZ LYS A 10 -10.708 6.829 6.051 1.00 0.00 N ATOM 0 H LYS A 10 -5.399 4.455 2.841 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.599 5.996 5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.964 6.029 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.138 4.417 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.191 5.182 6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.214 6.595 6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.302 7.629 6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.322 7.275 5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.540 5.098 5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.558 5.503 7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.588 6.288 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.685 7.609 6.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.667 7.216 5.087 1.00 0.00 H new ATOM 173 N ASN A 11 -4.989 2.750 4.859 1.00 0.00 N ATOM 174 CA ASN A 11 -4.597 1.430 5.423 1.00 0.00 C ATOM 175 C ASN A 11 -3.502 0.806 4.543 1.00 0.00 C ATOM 176 O ASN A 11 -3.218 1.274 3.459 1.00 0.00 O ATOM 177 CB ASN A 11 -5.882 0.601 5.371 1.00 0.00 C ATOM 178 CG ASN A 11 -5.693 -0.742 6.086 1.00 0.00 C ATOM 179 OD1 ASN A 11 -4.648 -1.019 6.647 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.668 -1.600 6.084 1.00 0.00 N ATOM 0 H ASN A 11 -5.489 2.705 3.971 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.196 1.492 6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.697 1.155 5.838 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.167 0.429 4.333 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.556 -2.500 6.551 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.546 -1.374 5.616 1.00 0.00 H new ATOM 187 N LYS A 12 -2.881 -0.239 5.002 1.00 0.00 N ATOM 188 CA LYS A 12 -1.806 -0.894 4.199 1.00 0.00 C ATOM 189 C LYS A 12 -2.392 -1.971 3.275 1.00 0.00 C ATOM 190 O LYS A 12 -1.846 -2.262 2.231 1.00 0.00 O ATOM 191 CB LYS A 12 -0.857 -1.510 5.242 1.00 0.00 C ATOM 192 CG LYS A 12 -1.597 -2.561 6.087 1.00 0.00 C ATOM 193 CD LYS A 12 -1.150 -2.455 7.553 1.00 0.00 C ATOM 194 CE LYS A 12 -2.352 -2.103 8.443 1.00 0.00 C ATOM 195 NZ LYS A 12 -2.127 -2.839 9.722 1.00 0.00 N ATOM 0 H LYS A 12 -3.070 -0.674 5.905 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.291 -0.189 3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.006 -1.971 4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.461 -0.728 5.889 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.674 -2.409 6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.390 -3.561 5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.710 -3.398 7.877 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.377 -1.693 7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.413 -1.028 8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.289 -2.405 7.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.911 -2.644 10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.081 -3.860 9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.232 -2.526 10.150 1.00 0.00 H new ATOM 209 N LYS A 13 -3.497 -2.565 3.643 1.00 0.00 N ATOM 210 CA LYS A 13 -4.095 -3.619 2.769 1.00 0.00 C ATOM 211 C LYS A 13 -5.048 -3.005 1.722 1.00 0.00 C ATOM 212 O LYS A 13 -5.658 -3.718 0.948 1.00 0.00 O ATOM 213 CB LYS A 13 -4.857 -4.550 3.723 1.00 0.00 C ATOM 214 CG LYS A 13 -3.862 -5.363 4.564 1.00 0.00 C ATOM 215 CD LYS A 13 -3.553 -6.695 3.861 1.00 0.00 C ATOM 216 CE LYS A 13 -3.001 -7.705 4.876 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.533 -7.443 4.948 1.00 0.00 N ATOM 0 H LYS A 13 -4.008 -2.369 4.504 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.330 -4.152 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.505 -3.965 4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.500 -5.222 3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.943 -4.795 4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.277 -5.551 5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.457 -7.090 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.828 -6.535 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.470 -7.576 5.851 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.201 -8.728 4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.096 -8.100 5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.109 -7.581 4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.370 -6.465 5.261 1.00 0.00 H new ATOM 231 N GLU A 14 -5.181 -1.698 1.679 1.00 0.00 N ATOM 232 CA GLU A 14 -6.096 -1.084 0.667 1.00 0.00 C ATOM 233 C GLU A 14 -5.368 -0.872 -0.675 1.00 0.00 C ATOM 234 O GLU A 14 -5.995 -0.619 -1.690 1.00 0.00 O ATOM 235 CB GLU A 14 -6.563 0.251 1.265 1.00 0.00 C ATOM 236 CG GLU A 14 -5.367 1.161 1.555 1.00 0.00 C ATOM 237 CD GLU A 14 -5.775 2.615 1.328 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.303 3.206 2.251 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.546 3.120 0.245 1.00 0.00 O ATOM 0 H GLU A 14 -4.702 -1.040 2.293 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.945 -1.734 0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.244 0.747 0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.119 0.069 2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.030 1.022 2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.531 0.900 0.906 1.00 0.00 H new ATOM 246 N CYS A 15 -4.058 -0.984 -0.705 1.00 0.00 N ATOM 247 CA CYS A 15 -3.338 -0.800 -2.008 1.00 0.00 C ATOM 248 C CYS A 15 -3.625 -2.012 -2.913 1.00 0.00 C ATOM 249 O CYS A 15 -3.689 -3.130 -2.445 1.00 0.00 O ATOM 250 CB CYS A 15 -1.834 -0.723 -1.682 1.00 0.00 C ATOM 251 SG CYS A 15 -1.546 0.105 -0.088 1.00 0.00 S ATOM 0 H CYS A 15 -3.467 -1.191 0.100 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.663 0.103 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.414 -1.728 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.315 -0.183 -2.474 1.00 0.00 H new ATOM 256 N CYS A 16 -3.804 -1.802 -4.197 1.00 0.00 N ATOM 257 CA CYS A 16 -4.096 -2.960 -5.115 1.00 0.00 C ATOM 258 C CYS A 16 -3.008 -4.027 -4.984 1.00 0.00 C ATOM 259 O CYS A 16 -3.260 -5.126 -4.529 1.00 0.00 O ATOM 260 CB CYS A 16 -4.119 -2.386 -6.538 1.00 0.00 C ATOM 261 SG CYS A 16 -5.464 -1.184 -6.699 1.00 0.00 S ATOM 0 H CYS A 16 -3.762 -0.889 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.045 -3.435 -4.867 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.165 -1.909 -6.762 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.251 -3.191 -7.262 1.00 0.00 H new ATOM 266 N GLY A 17 -1.800 -3.708 -5.363 1.00 0.00 N ATOM 267 CA GLY A 17 -0.699 -4.698 -5.236 1.00 0.00 C ATOM 268 C GLY A 17 -0.238 -4.686 -3.789 1.00 0.00 C ATOM 269 O GLY A 17 0.434 -3.766 -3.376 1.00 0.00 O ATOM 0 H GLY A 17 -1.531 -2.805 -5.754 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.043 -5.692 -5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.125 -4.443 -5.903 1.00 0.00 H new ATOM 273 N TRP A 18 -0.642 -5.676 -3.021 1.00 0.00 N ATOM 274 CA TRP A 18 -0.283 -5.752 -1.559 1.00 0.00 C ATOM 275 C TRP A 18 0.940 -4.889 -1.224 1.00 0.00 C ATOM 276 O TRP A 18 2.077 -5.313 -1.340 1.00 0.00 O ATOM 277 CB TRP A 18 0.004 -7.233 -1.285 1.00 0.00 C ATOM 278 CG TRP A 18 -1.269 -7.950 -0.955 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.347 -7.390 -0.358 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.607 -9.350 -1.180 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.328 -8.353 -0.215 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.921 -9.577 -0.707 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.911 -10.431 -1.747 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.523 -10.832 -0.793 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.512 -11.696 -1.835 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.816 -11.896 -1.361 1.00 0.00 C ATOM 0 H TRP A 18 -1.217 -6.451 -3.351 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.093 -5.369 -0.938 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.472 -7.689 -2.158 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.709 -7.328 -0.459 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.427 -6.360 -0.045 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.242 -8.180 0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.093 -10.287 -2.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.527 -10.981 -0.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.967 -12.520 -2.270 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.274 -12.871 -1.435 1.00 0.00 H new ATOM 297 N ASN A 19 0.692 -3.675 -0.814 1.00 0.00 N ATOM 298 CA ASN A 19 1.801 -2.738 -0.465 1.00 0.00 C ATOM 299 C ASN A 19 1.696 -2.350 1.014 1.00 0.00 C ATOM 300 O ASN A 19 1.028 -3.008 1.789 1.00 0.00 O ATOM 301 CB ASN A 19 1.556 -1.512 -1.348 1.00 0.00 C ATOM 302 CG ASN A 19 2.717 -1.294 -2.318 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.541 -1.388 -3.513 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.899 -0.986 -1.861 1.00 0.00 N ATOM 0 H ASN A 19 -0.245 -3.286 -0.704 1.00 0.00 H new ATOM 0 HA ASN A 19 2.789 -3.172 -0.622 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.630 -1.642 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.429 -0.628 -0.722 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.670 -0.825 -2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.052 -0.906 -0.856 1.00 0.00 H new ATOM 311 N ALA A 20 2.333 -1.281 1.412 1.00 0.00 N ATOM 312 CA ALA A 20 2.250 -0.856 2.834 1.00 0.00 C ATOM 313 C ALA A 20 2.053 0.654 2.916 1.00 0.00 C ATOM 314 O ALA A 20 2.816 1.416 2.348 1.00 0.00 O ATOM 315 CB ALA A 20 3.594 -1.247 3.436 1.00 0.00 C ATOM 0 H ALA A 20 2.906 -0.686 0.813 1.00 0.00 H new ATOM 0 HA ALA A 20 1.414 -1.319 3.359 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.616 -0.967 4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.734 -2.324 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.394 -0.730 2.906 1.00 0.00 H new ATOM 321 N CYS A 21 1.049 1.095 3.626 1.00 0.00 N ATOM 322 CA CYS A 21 0.813 2.561 3.764 1.00 0.00 C ATOM 323 C CYS A 21 1.784 3.095 4.815 1.00 0.00 C ATOM 324 O CYS A 21 1.478 3.130 5.991 1.00 0.00 O ATOM 325 CB CYS A 21 -0.645 2.692 4.220 1.00 0.00 C ATOM 326 SG CYS A 21 -1.305 4.299 3.712 1.00 0.00 S ATOM 0 H CYS A 21 0.381 0.501 4.117 1.00 0.00 H new ATOM 0 HA CYS A 21 0.974 3.125 2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.244 1.890 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.707 2.589 5.303 1.00 0.00 H new ATOM 331 N ALA A 22 2.970 3.455 4.399 1.00 0.00 N ATOM 332 CA ALA A 22 3.997 3.936 5.374 1.00 0.00 C ATOM 333 C ALA A 22 4.237 5.447 5.263 1.00 0.00 C ATOM 334 O ALA A 22 3.768 6.214 6.080 1.00 0.00 O ATOM 335 CB ALA A 22 5.263 3.166 4.996 1.00 0.00 C ATOM 0 H ALA A 22 3.273 3.437 3.425 1.00 0.00 H new ATOM 0 HA ALA A 22 3.682 3.767 6.404 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.077 3.455 5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.080 2.096 5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.536 3.398 3.967 1.00 0.00 H new ATOM 341 N LEU A 23 4.971 5.880 4.268 1.00 0.00 N ATOM 342 CA LEU A 23 5.256 7.347 4.119 1.00 0.00 C ATOM 343 C LEU A 23 4.027 8.068 3.553 1.00 0.00 C ATOM 344 O LEU A 23 4.115 8.785 2.577 1.00 0.00 O ATOM 345 CB LEU A 23 6.443 7.474 3.136 1.00 0.00 C ATOM 346 CG LEU A 23 7.418 6.281 3.241 1.00 0.00 C ATOM 347 CD1 LEU A 23 8.656 6.559 2.386 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.861 6.067 4.696 1.00 0.00 C ATOM 0 H LEU A 23 5.386 5.284 3.552 1.00 0.00 H new ATOM 0 HA LEU A 23 5.494 7.798 5.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.063 7.542 2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.982 8.400 3.337 1.00 0.00 H new ATOM 0 HG LEU A 23 6.906 5.386 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.345 5.718 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.357 6.694 1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.149 7.464 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.547 5.222 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.362 6.964 5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.988 5.863 5.316 1.00 0.00 H new ATOM 360 N GLY A 24 2.880 7.887 4.156 1.00 0.00 N ATOM 361 CA GLY A 24 1.651 8.566 3.650 1.00 0.00 C ATOM 362 C GLY A 24 1.201 7.941 2.321 1.00 0.00 C ATOM 363 O GLY A 24 0.332 8.466 1.648 1.00 0.00 O ATOM 0 H GLY A 24 2.742 7.298 4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.852 8.482 4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.847 9.629 3.511 1.00 0.00 H new ATOM 367 N ILE A 25 1.784 6.827 1.943 1.00 0.00 N ATOM 368 CA ILE A 25 1.400 6.150 0.663 1.00 0.00 C ATOM 369 C ILE A 25 1.720 4.654 0.741 1.00 0.00 C ATOM 370 O ILE A 25 2.299 4.181 1.702 1.00 0.00 O ATOM 371 CB ILE A 25 2.244 6.781 -0.462 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.354 7.683 0.096 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.345 7.607 -1.372 1.00 0.00 C ATOM 374 CD1 ILE A 25 4.099 8.346 -1.062 1.00 0.00 C ATOM 0 H ILE A 25 2.516 6.354 2.472 1.00 0.00 H new ATOM 0 HA ILE A 25 0.333 6.272 0.478 1.00 0.00 H new ATOM 0 HB ILE A 25 2.711 5.970 -1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.926 8.443 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.046 7.096 0.700 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.943 8.053 -2.167 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.581 6.964 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.867 8.396 -0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.888 8.987 -0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.539 7.578 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.402 8.946 -1.647 1.00 0.00 H new ATOM 386 N CYS A 26 1.382 3.918 -0.283 1.00 0.00 N ATOM 387 CA CYS A 26 1.694 2.460 -0.300 1.00 0.00 C ATOM 388 C CYS A 26 3.112 2.268 -0.850 1.00 0.00 C ATOM 389 O CYS A 26 3.341 2.459 -2.023 1.00 0.00 O ATOM 390 CB CYS A 26 0.663 1.853 -1.263 1.00 0.00 C ATOM 391 SG CYS A 26 -1.004 1.998 -0.563 1.00 0.00 S ATOM 0 H CYS A 26 0.901 4.266 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 26 1.649 1.997 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.708 2.364 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.899 0.805 -1.447 1.00 0.00 H new ATOM 396 N MET A 27 4.080 1.925 -0.038 1.00 0.00 N ATOM 397 CA MET A 27 5.462 1.774 -0.594 1.00 0.00 C ATOM 398 C MET A 27 6.250 0.614 0.054 1.00 0.00 C ATOM 399 O MET A 27 6.379 -0.434 -0.550 1.00 0.00 O ATOM 400 CB MET A 27 6.136 3.129 -0.346 1.00 0.00 C ATOM 401 CG MET A 27 6.079 3.974 -1.617 1.00 0.00 C ATOM 402 SD MET A 27 7.582 3.690 -2.588 1.00 0.00 S ATOM 403 CE MET A 27 6.781 3.192 -4.132 1.00 0.00 C ATOM 0 H MET A 27 3.980 1.746 0.961 1.00 0.00 H new ATOM 0 HA MET A 27 5.432 1.515 -1.652 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.637 3.650 0.471 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.172 2.980 -0.043 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.198 3.712 -2.203 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.990 5.030 -1.362 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.316 3.626 -4.976 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.794 2.105 -4.214 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.749 3.544 -4.137 1.00 0.00 H new ATOM 413 N PRO A 28 6.780 0.832 1.242 1.00 0.00 N ATOM 414 CA PRO A 28 7.593 -0.223 1.923 1.00 0.00 C ATOM 415 C PRO A 28 6.723 -1.411 2.358 1.00 0.00 C ATOM 416 O PRO A 28 6.283 -1.485 3.489 1.00 0.00 O ATOM 417 CB PRO A 28 8.179 0.502 3.131 1.00 0.00 C ATOM 418 CG PRO A 28 7.233 1.624 3.392 1.00 0.00 C ATOM 419 CD PRO A 28 6.673 2.044 2.064 1.00 0.00 C ATOM 0 HA PRO A 28 8.356 -0.650 1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.255 -0.161 3.993 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.183 0.871 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.435 1.307 4.064 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.745 2.456 3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.639 2.378 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.239 2.871 1.634 1.00 0.00 H new ATOM 427 N ARG A 29 6.477 -2.328 1.457 1.00 0.00 N ATOM 428 CA ARG A 29 5.636 -3.526 1.783 1.00 0.00 C ATOM 429 C ARG A 29 6.139 -4.212 3.059 1.00 0.00 C ATOM 430 O ARG A 29 5.314 -4.600 3.865 1.00 0.00 O ATOM 431 CB ARG A 29 5.789 -4.481 0.591 1.00 0.00 C ATOM 432 CG ARG A 29 5.271 -3.817 -0.694 1.00 0.00 C ATOM 433 CD ARG A 29 6.397 -3.767 -1.735 1.00 0.00 C ATOM 434 NE ARG A 29 6.772 -5.195 -1.990 1.00 0.00 N ATOM 435 CZ ARG A 29 7.810 -5.499 -2.737 1.00 0.00 C ATOM 436 NH1 ARG A 29 8.520 -4.554 -3.308 1.00 0.00 N ATOM 437 NH2 ARG A 29 8.135 -6.752 -2.920 1.00 0.00 N ATOM 438 OXT ARG A 29 7.344 -4.340 3.206 1.00 0.00 O ATOM 0 H ARG A 29 6.825 -2.300 0.499 1.00 0.00 H new ATOM 0 HA ARG A 29 4.598 -3.242 1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.837 -4.757 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.237 -5.402 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.422 -4.376 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.917 -2.809 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.063 -3.280 -2.651 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.249 -3.198 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 29 6.214 -5.942 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.268 -3.575 -3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.324 -4.799 -3.886 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.584 -7.491 -2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.940 -6.991 -3.499 1.00 0.00 H new