USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 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 ILE N :NH3+ 136:sc= -0.125 (180deg=-0.25) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc=-4.24e-05 (180deg=-0.0809) USER MOD Single : A 6 SER OG : rot 180:sc= -0.117 USER MOD Single : A 9 GLN : amide:sc= -0.0273 K(o=-0.027,f=-1.1) USER MOD Single : A 10 GLN : amide:sc= -0.192 K(o=-0.19,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 151:sc= -4.06 (180deg=-6.67!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 139:sc= -0.367 (180deg=-2.23!) USER MOD Single : A 29 LYS NZ :NH3+ -142:sc= 0.054 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.020 0.734 0.501 1.00 14.22 N ATOM 2 CA ILE A 1 1.697 0.652 -0.787 1.00 13.40 C ATOM 3 C ILE A 1 3.111 0.104 -0.631 1.00 2.44 C ATOM 4 O ILE A 1 3.831 0.473 0.296 1.00 23.33 O ATOM 5 CB ILE A 1 1.764 2.028 -1.476 1.00 5.22 C ATOM 6 CG1 ILE A 1 2.304 3.082 -0.506 1.00 55.24 C ATOM 7 CG2 ILE A 1 0.391 2.430 -1.993 1.00 62.42 C ATOM 8 CD1 ILE A 1 3.026 4.220 -1.192 1.00 42.42 C ATOM 0 H1 ILE A 1 0.520 1.643 0.573 1.00 14.22 H new ATOM 0 H2 ILE A 1 0.336 -0.045 0.584 1.00 14.22 H new ATOM 0 H3 ILE A 1 1.720 0.662 1.266 1.00 14.22 H new ATOM 0 HA ILE A 1 1.113 -0.028 -1.408 1.00 13.40 H new ATOM 0 HB ILE A 1 2.444 1.960 -2.325 1.00 5.22 H new ATOM 0 HG12 ILE A 1 1.476 3.486 0.077 1.00 55.24 H new ATOM 0 HG13 ILE A 1 2.984 2.602 0.197 1.00 55.24 H new ATOM 0 HG21 ILE A 1 0.455 3.404 -2.477 1.00 62.42 H new ATOM 0 HG22 ILE A 1 0.042 1.690 -2.713 1.00 62.42 H new ATOM 0 HG23 ILE A 1 -0.310 2.484 -1.160 1.00 62.42 H new ATOM 0 HD11 ILE A 1 3.381 4.929 -0.444 1.00 42.42 H new ATOM 0 HD12 ILE A 1 3.875 3.827 -1.752 1.00 42.42 H new ATOM 0 HD13 ILE A 1 2.343 4.725 -1.875 1.00 42.42 H new ATOM 20 N ASN A 2 3.503 -0.777 -1.545 1.00 50.33 N ATOM 21 CA ASN A 2 4.833 -1.375 -1.510 1.00 14.00 C ATOM 22 C ASN A 2 5.897 -0.360 -1.914 1.00 51.55 C ATOM 23 O ASN A 2 6.063 -0.055 -3.096 1.00 14.33 O ATOM 24 CB ASN A 2 4.893 -2.590 -2.438 1.00 35.35 C ATOM 25 CG ASN A 2 3.975 -3.710 -1.984 1.00 3.40 C ATOM 26 OD1 ASN A 2 2.845 -3.830 -2.456 1.00 33.41 O ATOM 27 ND2 ASN A 2 4.460 -4.535 -1.063 1.00 53.22 N ATOM 0 H ASN A 2 2.919 -1.093 -2.319 1.00 50.33 H new ATOM 0 HA ASN A 2 5.033 -1.696 -0.488 1.00 14.00 H new ATOM 0 HB2 ASN A 2 4.619 -2.286 -3.448 1.00 35.35 H new ATOM 0 HB3 ASN A 2 5.918 -2.959 -2.483 1.00 35.35 H new ATOM 0 HD21 ASN A 2 3.889 -5.307 -0.718 1.00 53.22 H new ATOM 0 HD22 ASN A 2 5.403 -4.397 -0.700 1.00 53.22 H new ATOM 34 N VAL A 3 6.617 0.161 -0.926 1.00 32.14 N ATOM 35 CA VAL A 3 7.667 1.141 -1.178 1.00 33.33 C ATOM 36 C VAL A 3 8.969 0.739 -0.494 1.00 13.42 C ATOM 37 O VAL A 3 8.960 0.176 0.601 1.00 3.31 O ATOM 38 CB VAL A 3 7.255 2.543 -0.691 1.00 33.42 C ATOM 39 CG1 VAL A 3 8.374 3.543 -0.936 1.00 55.40 C ATOM 40 CG2 VAL A 3 5.971 2.988 -1.374 1.00 73.35 C ATOM 0 H VAL A 3 6.492 -0.079 0.057 1.00 32.14 H new ATOM 0 HA VAL A 3 7.821 1.170 -2.257 1.00 33.33 H new ATOM 0 HB VAL A 3 7.071 2.497 0.382 1.00 33.42 H new ATOM 0 HG11 VAL A 3 8.065 4.528 -0.586 1.00 55.40 H new ATOM 0 HG12 VAL A 3 9.267 3.229 -0.395 1.00 55.40 H new ATOM 0 HG13 VAL A 3 8.593 3.590 -2.003 1.00 55.40 H new ATOM 0 HG21 VAL A 3 5.695 3.981 -1.018 1.00 73.35 H new ATOM 0 HG22 VAL A 3 6.125 3.019 -2.453 1.00 73.35 H new ATOM 0 HG23 VAL A 3 5.172 2.284 -1.141 1.00 73.35 H new ATOM 50 N LYS A 4 10.088 1.033 -1.146 1.00 43.23 N ATOM 51 CA LYS A 4 11.400 0.705 -0.602 1.00 4.34 C ATOM 52 C LYS A 4 11.572 1.293 0.796 1.00 73.33 C ATOM 53 O LYS A 4 10.699 2.005 1.292 1.00 13.21 O ATOM 54 CB LYS A 4 12.504 1.228 -1.525 1.00 34.43 C ATOM 55 CG LYS A 4 12.650 0.430 -2.809 1.00 40.32 C ATOM 56 CD LYS A 4 13.485 -0.821 -2.597 1.00 24.04 C ATOM 57 CE LYS A 4 13.801 -1.511 -3.915 1.00 5.21 C ATOM 58 NZ LYS A 4 12.565 -1.920 -4.637 1.00 62.21 N ATOM 0 H LYS A 4 10.113 1.499 -2.053 1.00 43.23 H new ATOM 0 HA LYS A 4 11.476 -0.380 -0.533 1.00 4.34 H new ATOM 0 HB2 LYS A 4 12.295 2.268 -1.775 1.00 34.43 H new ATOM 0 HB3 LYS A 4 13.452 1.214 -0.988 1.00 34.43 H new ATOM 0 HG2 LYS A 4 11.663 0.151 -3.179 1.00 40.32 H new ATOM 0 HG3 LYS A 4 13.114 1.052 -3.574 1.00 40.32 H new ATOM 0 HD2 LYS A 4 14.414 -0.558 -2.091 1.00 24.04 H new ATOM 0 HD3 LYS A 4 12.950 -1.510 -1.944 1.00 24.04 H new ATOM 0 HE2 LYS A 4 14.385 -0.840 -4.545 1.00 5.21 H new ATOM 0 HE3 LYS A 4 14.419 -2.389 -3.726 1.00 5.21 H new ATOM 0 HZ1 LYS A 4 12.822 -2.475 -5.478 1.00 62.21 H new ATOM 0 HZ2 LYS A 4 11.971 -2.498 -4.009 1.00 62.21 H new ATOM 0 HZ3 LYS A 4 12.037 -1.073 -4.929 1.00 62.21 H new ATOM 72 N CYS A 5 12.702 0.991 1.425 1.00 64.40 N ATOM 73 CA CYS A 5 12.989 1.489 2.765 1.00 43.14 C ATOM 74 C CYS A 5 14.268 2.322 2.773 1.00 52.33 C ATOM 75 O CYS A 5 15.215 2.032 2.042 1.00 21.33 O ATOM 76 CB CYS A 5 13.120 0.324 3.748 1.00 45.23 C ATOM 77 SG CYS A 5 12.554 0.709 5.436 1.00 62.31 S ATOM 0 H CYS A 5 13.435 0.403 1.028 1.00 64.40 H new ATOM 0 HA CYS A 5 12.160 2.125 3.075 1.00 43.14 H new ATOM 0 HB2 CYS A 5 12.549 -0.523 3.369 1.00 45.23 H new ATOM 0 HB3 CYS A 5 14.164 0.012 3.788 1.00 45.23 H new ATOM 82 N SER A 6 14.287 3.359 3.604 1.00 15.22 N ATOM 83 CA SER A 6 15.447 4.237 3.705 1.00 35.14 C ATOM 84 C SER A 6 15.345 5.132 4.937 1.00 55.35 C ATOM 85 O SER A 6 14.269 5.292 5.515 1.00 11.21 O ATOM 86 CB SER A 6 15.574 5.095 2.446 1.00 44.54 C ATOM 87 OG SER A 6 16.678 5.979 2.540 1.00 3.05 O ATOM 0 H SER A 6 13.512 3.612 4.217 1.00 15.22 H new ATOM 0 HA SER A 6 16.336 3.614 3.803 1.00 35.14 H new ATOM 0 HB2 SER A 6 15.693 4.452 1.574 1.00 44.54 H new ATOM 0 HB3 SER A 6 14.658 5.667 2.298 1.00 44.54 H new ATOM 0 HG SER A 6 16.738 6.515 1.722 1.00 3.05 H new ATOM 93 N LEU A 7 16.471 5.714 5.332 1.00 44.01 N ATOM 94 CA LEU A 7 16.511 6.594 6.495 1.00 51.23 C ATOM 95 C LEU A 7 15.479 7.710 6.368 1.00 0.40 C ATOM 96 O LEU A 7 15.012 8.037 5.277 1.00 62.25 O ATOM 97 CB LEU A 7 17.909 7.193 6.659 1.00 60.25 C ATOM 98 CG LEU A 7 18.933 6.318 7.382 1.00 21.05 C ATOM 99 CD1 LEU A 7 20.313 6.955 7.328 1.00 70.15 C ATOM 100 CD2 LEU A 7 18.509 6.083 8.825 1.00 41.20 C ATOM 0 H LEU A 7 17.369 5.593 4.864 1.00 44.01 H new ATOM 0 HA LEU A 7 16.271 6.001 7.377 1.00 51.23 H new ATOM 0 HB2 LEU A 7 18.299 7.431 5.669 1.00 60.25 H new ATOM 0 HB3 LEU A 7 17.818 8.134 7.201 1.00 60.25 H new ATOM 0 HG LEU A 7 18.980 5.354 6.876 1.00 21.05 H new ATOM 0 HD11 LEU A 7 21.028 6.318 7.848 1.00 70.15 H new ATOM 0 HD12 LEU A 7 20.619 7.072 6.288 1.00 70.15 H new ATOM 0 HD13 LEU A 7 20.282 7.933 7.809 1.00 70.15 H new ATOM 0 HD21 LEU A 7 19.249 5.458 9.325 1.00 41.20 H new ATOM 0 HD22 LEU A 7 18.433 7.039 9.342 1.00 41.20 H new ATOM 0 HD23 LEU A 7 17.541 5.583 8.843 1.00 41.20 H new ATOM 112 N PRO A 8 15.115 8.312 7.510 1.00 11.40 N ATOM 113 CA PRO A 8 14.137 9.403 7.553 1.00 53.32 C ATOM 114 C PRO A 8 14.674 10.688 6.932 1.00 11.31 C ATOM 115 O PRO A 8 13.913 11.606 6.628 1.00 54.11 O ATOM 116 CB PRO A 8 13.887 9.597 9.051 1.00 75.25 C ATOM 117 CG PRO A 8 15.127 9.099 9.709 1.00 13.21 C ATOM 118 CD PRO A 8 15.631 7.975 8.847 1.00 34.34 C ATOM 0 HA PRO A 8 13.238 9.167 6.984 1.00 53.32 H new ATOM 0 HB2 PRO A 8 13.706 10.645 9.290 1.00 75.25 H new ATOM 0 HB3 PRO A 8 13.011 9.038 9.382 1.00 75.25 H new ATOM 0 HG2 PRO A 8 15.871 9.892 9.791 1.00 13.21 H new ATOM 0 HG3 PRO A 8 14.919 8.752 10.721 1.00 13.21 H new ATOM 0 HD2 PRO A 8 16.720 7.919 8.855 1.00 34.34 H new ATOM 0 HD3 PRO A 8 15.260 7.009 9.189 1.00 34.34 H new ATOM 126 N GLN A 9 15.989 10.746 6.747 1.00 72.10 N ATOM 127 CA GLN A 9 16.627 11.920 6.162 1.00 33.44 C ATOM 128 C GLN A 9 16.408 11.963 4.654 1.00 41.24 C ATOM 129 O GLN A 9 16.512 13.021 4.033 1.00 62.31 O ATOM 130 CB GLN A 9 18.125 11.920 6.473 1.00 75.12 C ATOM 131 CG GLN A 9 18.854 10.691 5.953 1.00 12.43 C ATOM 132 CD GLN A 9 20.332 10.942 5.728 1.00 72.11 C ATOM 133 OE1 GLN A 9 20.877 11.952 6.173 1.00 10.31 O ATOM 134 NE2 GLN A 9 20.990 10.021 5.034 1.00 74.25 N ATOM 0 H GLN A 9 16.633 9.994 6.993 1.00 72.10 H new ATOM 0 HA GLN A 9 16.172 12.808 6.602 1.00 33.44 H new ATOM 0 HB2 GLN A 9 18.578 12.812 6.039 1.00 75.12 H new ATOM 0 HB3 GLN A 9 18.264 11.985 7.552 1.00 75.12 H new ATOM 0 HG2 GLN A 9 18.732 9.873 6.663 1.00 12.43 H new ATOM 0 HG3 GLN A 9 18.397 10.371 5.017 1.00 12.43 H new ATOM 0 HE21 GLN A 9 20.499 9.199 4.684 1.00 74.25 H new ATOM 0 HE22 GLN A 9 21.987 10.136 4.851 1.00 74.25 H new ATOM 143 N GLN A 10 16.105 10.808 4.071 1.00 64.41 N ATOM 144 CA GLN A 10 15.873 10.715 2.634 1.00 25.33 C ATOM 145 C GLN A 10 14.451 10.250 2.342 1.00 73.04 C ATOM 146 O GLN A 10 14.077 10.049 1.185 1.00 4.25 O ATOM 147 CB GLN A 10 16.878 9.754 1.995 1.00 0.42 C ATOM 148 CG GLN A 10 18.230 10.389 1.712 1.00 62.45 C ATOM 149 CD GLN A 10 18.920 9.778 0.507 1.00 12.52 C ATOM 150 OE1 GLN A 10 18.266 9.301 -0.421 1.00 25.11 O ATOM 151 NE2 GLN A 10 20.248 9.791 0.516 1.00 54.24 N ATOM 0 H GLN A 10 16.014 9.924 4.571 1.00 64.41 H new ATOM 0 HA GLN A 10 16.007 11.708 2.204 1.00 25.33 H new ATOM 0 HB2 GLN A 10 17.019 8.897 2.654 1.00 0.42 H new ATOM 0 HB3 GLN A 10 16.462 9.373 1.062 1.00 0.42 H new ATOM 0 HG2 GLN A 10 18.098 11.458 1.547 1.00 62.45 H new ATOM 0 HG3 GLN A 10 18.870 10.278 2.587 1.00 62.45 H new ATOM 0 HE21 GLN A 10 20.749 10.197 1.306 1.00 54.24 H new ATOM 0 HE22 GLN A 10 20.767 9.395 -0.268 1.00 54.24 H new ATOM 160 N CYS A 11 13.660 10.080 3.396 1.00 3.21 N ATOM 161 CA CYS A 11 12.278 9.638 3.253 1.00 4.14 C ATOM 162 C CYS A 11 11.355 10.821 2.975 1.00 60.31 C ATOM 163 O CYS A 11 10.137 10.662 2.885 1.00 1.50 O ATOM 164 CB CYS A 11 11.822 8.907 4.517 1.00 33.13 C ATOM 165 SG CYS A 11 10.409 7.786 4.258 1.00 23.15 S ATOM 0 H CYS A 11 13.953 10.242 4.360 1.00 3.21 H new ATOM 0 HA CYS A 11 12.227 8.953 2.407 1.00 4.14 H new ATOM 0 HB2 CYS A 11 12.659 8.333 4.914 1.00 33.13 H new ATOM 0 HB3 CYS A 11 11.553 9.644 5.274 1.00 33.13 H new ATOM 170 N ILE A 12 11.943 12.004 2.839 1.00 3.33 N ATOM 171 CA ILE A 12 11.174 13.213 2.570 1.00 61.22 C ATOM 172 C ILE A 12 10.596 13.193 1.159 1.00 40.21 C ATOM 173 O ILE A 12 9.493 13.686 0.921 1.00 44.45 O ATOM 174 CB ILE A 12 12.035 14.478 2.742 1.00 11.23 C ATOM 175 CG1 ILE A 12 12.402 14.675 4.215 1.00 64.45 C ATOM 176 CG2 ILE A 12 11.298 15.697 2.208 1.00 71.04 C ATOM 177 CD1 ILE A 12 13.546 13.797 4.674 1.00 12.21 C ATOM 0 H ILE A 12 12.950 12.152 2.911 1.00 3.33 H new ATOM 0 HA ILE A 12 10.360 13.237 3.294 1.00 61.22 H new ATOM 0 HB ILE A 12 12.955 14.354 2.170 1.00 11.23 H new ATOM 0 HG12 ILE A 12 12.668 15.719 4.379 1.00 64.45 H new ATOM 0 HG13 ILE A 12 11.526 14.469 4.830 1.00 64.45 H new ATOM 0 HG21 ILE A 12 11.919 16.583 2.337 1.00 71.04 H new ATOM 0 HG22 ILE A 12 11.082 15.556 1.149 1.00 71.04 H new ATOM 0 HG23 ILE A 12 10.364 15.826 2.755 1.00 71.04 H new ATOM 0 HD11 ILE A 12 13.752 13.989 5.727 1.00 12.21 H new ATOM 0 HD12 ILE A 12 13.276 12.749 4.542 1.00 12.21 H new ATOM 0 HD13 ILE A 12 14.435 14.020 4.084 1.00 12.21 H new ATOM 189 N LYS A 13 11.347 12.618 0.226 1.00 41.33 N ATOM 190 CA LYS A 13 10.910 12.530 -1.162 1.00 55.34 C ATOM 191 C LYS A 13 9.564 11.819 -1.265 1.00 21.03 C ATOM 192 O LYS A 13 8.576 12.374 -1.746 1.00 2.33 O ATOM 193 CB LYS A 13 11.954 11.792 -2.002 1.00 62.31 C ATOM 194 CG LYS A 13 12.642 12.673 -3.030 1.00 40.12 C ATOM 195 CD LYS A 13 13.672 11.895 -3.832 1.00 4.35 C ATOM 196 CE LYS A 13 14.921 12.725 -4.087 1.00 65.34 C ATOM 197 NZ LYS A 13 14.736 13.672 -5.221 1.00 73.13 N ATOM 0 H LYS A 13 12.262 12.206 0.406 1.00 41.33 H new ATOM 0 HA LYS A 13 10.796 13.544 -1.545 1.00 55.34 H new ATOM 0 HB2 LYS A 13 12.707 11.367 -1.339 1.00 62.31 H new ATOM 0 HB3 LYS A 13 11.473 10.959 -2.514 1.00 62.31 H new ATOM 0 HG2 LYS A 13 11.898 13.095 -3.705 1.00 40.12 H new ATOM 0 HG3 LYS A 13 13.127 13.509 -2.527 1.00 40.12 H new ATOM 0 HD2 LYS A 13 13.941 10.985 -3.295 1.00 4.35 H new ATOM 0 HD3 LYS A 13 13.238 11.587 -4.783 1.00 4.35 H new ATOM 0 HE2 LYS A 13 15.176 13.283 -3.186 1.00 65.34 H new ATOM 0 HE3 LYS A 13 15.760 12.063 -4.300 1.00 65.34 H new ATOM 0 HZ1 LYS A 13 15.609 14.219 -5.363 1.00 73.13 H new ATOM 0 HZ2 LYS A 13 14.517 13.139 -6.087 1.00 73.13 H new ATOM 0 HZ3 LYS A 13 13.952 14.321 -5.007 1.00 73.13 H new ATOM 211 N PRO A 14 9.522 10.561 -0.801 1.00 41.10 N ATOM 212 CA PRO A 14 8.303 9.748 -0.828 1.00 33.12 C ATOM 213 C PRO A 14 7.250 10.249 0.155 1.00 52.34 C ATOM 214 O PRO A 14 6.117 9.766 0.167 1.00 42.21 O ATOM 215 CB PRO A 14 8.795 8.357 -0.420 1.00 71.13 C ATOM 216 CG PRO A 14 10.025 8.610 0.380 1.00 4.14 C ATOM 217 CD PRO A 14 10.662 9.836 -0.214 1.00 75.03 C ATOM 0 HA PRO A 14 7.817 9.775 -1.803 1.00 33.12 H new ATOM 0 HB2 PRO A 14 8.044 7.827 0.166 1.00 71.13 H new ATOM 0 HB3 PRO A 14 9.010 7.741 -1.293 1.00 71.13 H new ATOM 0 HG2 PRO A 14 9.781 8.767 1.431 1.00 4.14 H new ATOM 0 HG3 PRO A 14 10.702 7.757 0.334 1.00 4.14 H new ATOM 0 HD2 PRO A 14 11.170 10.432 0.544 1.00 75.03 H new ATOM 0 HD3 PRO A 14 11.405 9.578 -0.968 1.00 75.03 H new ATOM 225 N CYS A 15 7.630 11.221 0.977 1.00 11.30 N ATOM 226 CA CYS A 15 6.719 11.789 1.964 1.00 71.05 C ATOM 227 C CYS A 15 6.811 13.312 1.976 1.00 51.11 C ATOM 228 O CYS A 15 6.907 13.931 3.036 1.00 43.22 O ATOM 229 CB CYS A 15 7.033 11.237 3.355 1.00 34.25 C ATOM 230 SG CYS A 15 6.889 9.426 3.487 1.00 61.54 S ATOM 0 H CYS A 15 8.563 11.632 0.979 1.00 11.30 H new ATOM 0 HA CYS A 15 5.703 11.506 1.689 1.00 71.05 H new ATOM 0 HB2 CYS A 15 8.046 11.531 3.631 1.00 34.25 H new ATOM 0 HB3 CYS A 15 6.359 11.698 4.077 1.00 34.25 H new ATOM 235 N LYS A 16 6.780 13.911 0.790 1.00 22.31 N ATOM 236 CA LYS A 16 6.858 15.361 0.662 1.00 3.14 C ATOM 237 C LYS A 16 5.485 15.999 0.850 1.00 24.45 C ATOM 238 O LYS A 16 5.327 16.933 1.636 1.00 11.11 O ATOM 239 CB LYS A 16 7.427 15.743 -0.706 1.00 54.32 C ATOM 240 CG LYS A 16 8.908 16.077 -0.678 1.00 0.21 C ATOM 241 CD LYS A 16 9.259 17.142 -1.703 1.00 43.31 C ATOM 242 CE LYS A 16 10.686 16.984 -2.205 1.00 63.31 C ATOM 243 NZ LYS A 16 11.122 18.153 -3.017 1.00 52.43 N ATOM 0 H LYS A 16 6.701 13.414 -0.097 1.00 22.31 H new ATOM 0 HA LYS A 16 7.522 15.734 1.442 1.00 3.14 H new ATOM 0 HB2 LYS A 16 7.262 14.920 -1.401 1.00 54.32 H new ATOM 0 HB3 LYS A 16 6.877 16.601 -1.092 1.00 54.32 H new ATOM 0 HG2 LYS A 16 9.185 16.424 0.318 1.00 0.21 H new ATOM 0 HG3 LYS A 16 9.489 15.176 -0.875 1.00 0.21 H new ATOM 0 HD2 LYS A 16 8.568 17.081 -2.544 1.00 43.31 H new ATOM 0 HD3 LYS A 16 9.136 18.130 -1.259 1.00 43.31 H new ATOM 0 HE2 LYS A 16 11.358 16.861 -1.356 1.00 63.31 H new ATOM 0 HE3 LYS A 16 10.761 16.077 -2.805 1.00 63.31 H new ATOM 0 HZ1 LYS A 16 12.100 18.006 -3.340 1.00 52.43 H new ATOM 0 HZ2 LYS A 16 10.497 18.256 -3.842 1.00 52.43 H new ATOM 0 HZ3 LYS A 16 11.075 19.015 -2.437 1.00 52.43 H new ATOM 257 N ASP A 17 4.496 15.487 0.126 1.00 24.22 N ATOM 258 CA ASP A 17 3.136 16.005 0.215 1.00 20.45 C ATOM 259 C ASP A 17 2.530 15.706 1.583 1.00 13.41 C ATOM 260 O ASP A 17 1.566 16.349 1.999 1.00 22.13 O ATOM 261 CB ASP A 17 2.264 15.400 -0.886 1.00 31.42 C ATOM 262 CG ASP A 17 0.815 15.834 -0.781 1.00 21.41 C ATOM 263 OD1 ASP A 17 0.531 17.020 -1.045 1.00 41.42 O ATOM 264 OD2 ASP A 17 -0.035 14.987 -0.434 1.00 23.43 O ATOM 0 H ASP A 17 4.611 14.714 -0.529 1.00 24.22 H new ATOM 0 HA ASP A 17 3.176 17.086 0.083 1.00 20.45 H new ATOM 0 HB2 ASP A 17 2.658 15.692 -1.859 1.00 31.42 H new ATOM 0 HB3 ASP A 17 2.319 14.313 -0.833 1.00 31.42 H new ATOM 269 N ALA A 18 3.100 14.727 2.277 1.00 62.22 N ATOM 270 CA ALA A 18 2.617 14.344 3.598 1.00 53.05 C ATOM 271 C ALA A 18 3.017 15.374 4.648 1.00 14.14 C ATOM 272 O ALA A 18 2.403 15.462 5.711 1.00 30.41 O ATOM 273 CB ALA A 18 3.146 12.969 3.975 1.00 25.34 C ATOM 0 H ALA A 18 3.898 14.184 1.946 1.00 62.22 H new ATOM 0 HA ALA A 18 1.528 14.304 3.563 1.00 53.05 H new ATOM 0 HB1 ALA A 18 2.777 12.696 4.964 1.00 25.34 H new ATOM 0 HB2 ALA A 18 2.805 12.235 3.245 1.00 25.34 H new ATOM 0 HB3 ALA A 18 4.236 12.989 3.987 1.00 25.34 H new ATOM 279 N GLY A 19 4.051 16.153 4.344 1.00 32.41 N ATOM 280 CA GLY A 19 4.515 17.166 5.273 1.00 22.14 C ATOM 281 C GLY A 19 5.175 16.569 6.501 1.00 74.54 C ATOM 282 O GLY A 19 5.248 17.210 7.548 1.00 34.03 O ATOM 0 H GLY A 19 4.575 16.100 3.471 1.00 32.41 H new ATOM 0 HA2 GLY A 19 5.223 17.822 4.767 1.00 22.14 H new ATOM 0 HA3 GLY A 19 3.672 17.785 5.582 1.00 22.14 H new ATOM 286 N MET A 20 5.655 15.336 6.372 1.00 74.04 N ATOM 287 CA MET A 20 6.311 14.652 7.480 1.00 52.01 C ATOM 288 C MET A 20 7.440 15.504 8.052 1.00 35.55 C ATOM 289 O MET A 20 7.778 16.553 7.504 1.00 35.41 O ATOM 290 CB MET A 20 6.859 13.300 7.020 1.00 63.11 C ATOM 291 CG MET A 20 8.007 13.415 6.030 1.00 22.31 C ATOM 292 SD MET A 20 9.438 12.427 6.508 1.00 10.13 S ATOM 293 CE MET A 20 8.732 10.781 6.496 1.00 65.22 C ATOM 0 H MET A 20 5.602 14.791 5.512 1.00 74.04 H new ATOM 0 HA MET A 20 5.571 14.488 8.263 1.00 52.01 H new ATOM 0 HB2 MET A 20 7.196 12.738 7.891 1.00 63.11 H new ATOM 0 HB3 MET A 20 6.052 12.726 6.564 1.00 63.11 H new ATOM 0 HG2 MET A 20 7.665 13.099 5.045 1.00 22.31 H new ATOM 0 HG3 MET A 20 8.304 14.460 5.944 1.00 22.31 H new ATOM 0 HE1 MET A 20 9.508 10.054 6.258 1.00 65.22 H new ATOM 0 HE2 MET A 20 8.314 10.557 7.477 1.00 65.22 H new ATOM 0 HE3 MET A 20 7.943 10.729 5.745 1.00 65.22 H new ATOM 303 N ARG A 21 8.018 15.045 9.158 1.00 43.43 N ATOM 304 CA ARG A 21 9.108 15.766 9.805 1.00 52.43 C ATOM 305 C ARG A 21 10.346 14.884 9.928 1.00 64.24 C ATOM 306 O ARG A 21 11.476 15.361 9.814 1.00 54.22 O ATOM 307 CB ARG A 21 8.675 16.252 11.189 1.00 30.14 C ATOM 308 CG ARG A 21 9.589 17.315 11.775 1.00 4.32 C ATOM 309 CD ARG A 21 9.033 17.874 13.075 1.00 33.14 C ATOM 310 NE ARG A 21 7.847 18.697 12.854 1.00 35.32 N ATOM 311 CZ ARG A 21 6.987 19.019 13.814 1.00 55.32 C ATOM 312 NH1 ARG A 21 7.180 18.591 15.054 1.00 43.34 N ATOM 313 NH2 ARG A 21 5.930 19.772 13.534 1.00 3.21 N ATOM 0 H ARG A 21 7.750 14.178 9.624 1.00 43.43 H new ATOM 0 HA ARG A 21 9.358 16.628 9.186 1.00 52.43 H new ATOM 0 HB2 ARG A 21 7.663 16.651 11.124 1.00 30.14 H new ATOM 0 HB3 ARG A 21 8.639 15.401 11.869 1.00 30.14 H new ATOM 0 HG2 ARG A 21 10.576 16.889 11.954 1.00 4.32 H new ATOM 0 HG3 ARG A 21 9.716 18.124 11.055 1.00 4.32 H new ATOM 0 HD2 ARG A 21 8.784 17.052 13.746 1.00 33.14 H new ATOM 0 HD3 ARG A 21 9.800 18.469 13.571 1.00 33.14 H new ATOM 0 HE ARG A 21 7.669 19.043 11.911 1.00 35.32 H new ATOM 0 HH11 ARG A 21 7.991 18.013 15.273 1.00 43.34 H new ATOM 0 HH12 ARG A 21 6.518 18.840 15.788 1.00 43.34 H new ATOM 0 HH21 ARG A 21 5.778 20.104 12.581 1.00 3.21 H new ATOM 0 HH22 ARG A 21 5.270 20.019 14.271 1.00 3.21 H new ATOM 327 N PHE A 22 10.127 13.594 10.161 1.00 12.10 N ATOM 328 CA PHE A 22 11.225 12.645 10.301 1.00 72.30 C ATOM 329 C PHE A 22 10.992 11.412 9.433 1.00 72.14 C ATOM 330 O PHE A 22 11.610 11.254 8.381 1.00 41.12 O ATOM 331 CB PHE A 22 11.384 12.229 11.765 1.00 71.32 C ATOM 332 CG PHE A 22 11.762 13.364 12.673 1.00 60.31 C ATOM 333 CD1 PHE A 22 10.795 14.226 13.166 1.00 65.34 C ATOM 334 CD2 PHE A 22 13.084 13.568 13.034 1.00 12.44 C ATOM 335 CE1 PHE A 22 11.141 15.271 14.001 1.00 40.34 C ATOM 336 CE2 PHE A 22 13.435 14.612 13.870 1.00 43.14 C ATOM 337 CZ PHE A 22 12.462 15.464 14.354 1.00 3.11 C ATOM 0 H PHE A 22 9.199 13.182 10.257 1.00 12.10 H new ATOM 0 HA PHE A 22 12.140 13.135 9.968 1.00 72.30 H new ATOM 0 HB2 PHE A 22 10.449 11.791 12.114 1.00 71.32 H new ATOM 0 HB3 PHE A 22 12.145 11.451 11.833 1.00 71.32 H new ATOM 0 HD1 PHE A 22 9.760 14.079 12.895 1.00 65.34 H new ATOM 0 HD2 PHE A 22 13.849 12.904 12.658 1.00 12.44 H new ATOM 0 HE1 PHE A 22 10.378 15.937 14.378 1.00 40.34 H new ATOM 0 HE2 PHE A 22 14.469 14.761 14.144 1.00 43.14 H new ATOM 0 HZ PHE A 22 12.734 16.280 15.007 1.00 3.11 H new ATOM 347 N GLY A 23 10.095 10.539 9.882 1.00 13.41 N ATOM 348 CA GLY A 23 9.796 9.331 9.135 1.00 12.54 C ATOM 349 C GLY A 23 10.347 8.087 9.802 1.00 72.40 C ATOM 350 O GLY A 23 11.167 8.174 10.716 1.00 31.52 O ATOM 0 H GLY A 23 9.570 10.647 10.750 1.00 13.41 H new ATOM 0 HA2 GLY A 23 8.716 9.233 9.026 1.00 12.54 H new ATOM 0 HA3 GLY A 23 10.212 9.416 8.131 1.00 12.54 H new ATOM 354 N LYS A 24 9.895 6.924 9.345 1.00 32.43 N ATOM 355 CA LYS A 24 10.347 5.654 9.903 1.00 53.31 C ATOM 356 C LYS A 24 10.640 4.647 8.795 1.00 12.25 C ATOM 357 O LYS A 24 10.090 4.739 7.697 1.00 3.13 O ATOM 358 CB LYS A 24 9.292 5.088 10.856 1.00 73.11 C ATOM 359 CG LYS A 24 9.427 5.593 12.282 1.00 34.20 C ATOM 360 CD LYS A 24 10.337 4.698 13.106 1.00 1.34 C ATOM 361 CE LYS A 24 11.790 5.136 13.004 1.00 62.13 C ATOM 362 NZ LYS A 24 12.605 4.626 14.141 1.00 12.13 N ATOM 0 H LYS A 24 9.216 6.834 8.589 1.00 32.43 H new ATOM 0 HA LYS A 24 11.268 5.836 10.457 1.00 53.31 H new ATOM 0 HB2 LYS A 24 8.301 5.344 10.481 1.00 73.11 H new ATOM 0 HB3 LYS A 24 9.361 4.000 10.857 1.00 73.11 H new ATOM 0 HG2 LYS A 24 9.824 6.608 12.274 1.00 34.20 H new ATOM 0 HG3 LYS A 24 8.442 5.640 12.747 1.00 34.20 H new ATOM 0 HD2 LYS A 24 10.022 4.719 14.149 1.00 1.34 H new ATOM 0 HD3 LYS A 24 10.242 3.667 12.765 1.00 1.34 H new ATOM 0 HE2 LYS A 24 12.212 4.777 12.065 1.00 62.13 H new ATOM 0 HE3 LYS A 24 11.840 6.225 12.981 1.00 62.13 H new ATOM 0 HZ1 LYS A 24 13.589 4.946 14.034 1.00 12.13 H new ATOM 0 HZ2 LYS A 24 12.218 4.988 15.036 1.00 12.13 H new ATOM 0 HZ3 LYS A 24 12.578 3.586 14.148 1.00 12.13 H new ATOM 376 N CYS A 25 11.508 3.685 9.091 1.00 13.42 N ATOM 377 CA CYS A 25 11.873 2.660 8.122 1.00 63.05 C ATOM 378 C CYS A 25 11.853 1.275 8.761 1.00 31.41 C ATOM 379 O CYS A 25 12.622 0.993 9.680 1.00 72.33 O ATOM 380 CB CYS A 25 13.260 2.947 7.543 1.00 25.54 C ATOM 381 SG CYS A 25 13.916 1.614 6.489 1.00 63.32 S ATOM 0 H CYS A 25 11.972 3.595 9.995 1.00 13.42 H new ATOM 0 HA CYS A 25 11.139 2.679 7.316 1.00 63.05 H new ATOM 0 HB2 CYS A 25 13.216 3.867 6.961 1.00 25.54 H new ATOM 0 HB3 CYS A 25 13.955 3.122 8.364 1.00 25.54 H new ATOM 386 N MET A 26 10.968 0.414 8.268 1.00 10.41 N ATOM 387 CA MET A 26 10.848 -0.942 8.790 1.00 5.04 C ATOM 388 C MET A 26 10.086 -1.834 7.816 1.00 33.34 C ATOM 389 O MET A 26 9.333 -1.348 6.974 1.00 13.31 O ATOM 390 CB MET A 26 10.143 -0.928 10.148 1.00 73.53 C ATOM 391 CG MET A 26 10.560 -2.069 11.061 1.00 25.23 C ATOM 392 SD MET A 26 12.261 -1.909 11.640 1.00 52.14 S ATOM 393 CE MET A 26 12.913 -3.525 11.225 1.00 2.41 C ATOM 0 H MET A 26 10.324 0.632 7.508 1.00 10.41 H new ATOM 0 HA MET A 26 11.852 -1.347 8.915 1.00 5.04 H new ATOM 0 HB2 MET A 26 10.350 0.019 10.646 1.00 73.53 H new ATOM 0 HB3 MET A 26 9.066 -0.976 9.989 1.00 73.53 H new ATOM 0 HG2 MET A 26 9.890 -2.106 11.920 1.00 25.23 H new ATOM 0 HG3 MET A 26 10.449 -3.014 10.529 1.00 25.23 H new ATOM 0 HE1 MET A 26 13.960 -3.582 11.522 1.00 2.41 H new ATOM 0 HE2 MET A 26 12.344 -4.293 11.750 1.00 2.41 H new ATOM 0 HE3 MET A 26 12.832 -3.685 10.150 1.00 2.41 H new ATOM 403 N ASN A 27 10.287 -3.143 7.938 1.00 55.42 N ATOM 404 CA ASN A 27 9.618 -4.103 7.067 1.00 52.50 C ATOM 405 C ASN A 27 9.826 -3.743 5.599 1.00 5.31 C ATOM 406 O ASN A 27 8.926 -3.903 4.775 1.00 41.12 O ATOM 407 CB ASN A 27 8.122 -4.154 7.383 1.00 13.34 C ATOM 408 CG ASN A 27 7.850 -4.363 8.861 1.00 41.23 C ATOM 409 OD1 ASN A 27 8.107 -5.437 9.405 1.00 42.24 O ATOM 410 ND2 ASN A 27 7.327 -3.334 9.517 1.00 2.33 N ATOM 0 H ASN A 27 10.907 -3.562 8.631 1.00 55.42 H new ATOM 0 HA ASN A 27 10.055 -5.085 7.248 1.00 52.50 H new ATOM 0 HB2 ASN A 27 7.653 -3.225 7.058 1.00 13.34 H new ATOM 0 HB3 ASN A 27 7.660 -4.961 6.814 1.00 13.34 H new ATOM 0 HD21 ASN A 27 7.122 -3.415 10.513 1.00 2.33 H new ATOM 0 HD22 ASN A 27 7.130 -2.462 9.025 1.00 2.33 H new ATOM 417 N LYS A 28 11.021 -3.256 5.279 1.00 54.01 N ATOM 418 CA LYS A 28 11.350 -2.875 3.911 1.00 43.33 C ATOM 419 C LYS A 28 10.378 -1.822 3.390 1.00 15.40 C ATOM 420 O LYS A 28 10.080 -1.772 2.196 1.00 21.13 O ATOM 421 CB LYS A 28 11.326 -4.102 2.997 1.00 22.55 C ATOM 422 CG LYS A 28 12.504 -5.039 3.206 1.00 34.13 C ATOM 423 CD LYS A 28 12.580 -6.092 2.113 1.00 13.50 C ATOM 424 CE LYS A 28 11.623 -7.243 2.381 1.00 62.53 C ATOM 425 NZ LYS A 28 10.223 -6.900 2.007 1.00 1.05 N ATOM 0 H LYS A 28 11.777 -3.116 5.949 1.00 54.01 H new ATOM 0 HA LYS A 28 12.354 -2.449 3.912 1.00 43.33 H new ATOM 0 HB2 LYS A 28 10.400 -4.652 3.166 1.00 22.55 H new ATOM 0 HB3 LYS A 28 11.315 -3.771 1.959 1.00 22.55 H new ATOM 0 HG2 LYS A 28 13.429 -4.463 3.223 1.00 34.13 H new ATOM 0 HG3 LYS A 28 12.414 -5.527 4.177 1.00 34.13 H new ATOM 0 HD2 LYS A 28 12.344 -5.637 1.151 1.00 13.50 H new ATOM 0 HD3 LYS A 28 13.599 -6.473 2.044 1.00 13.50 H new ATOM 0 HE2 LYS A 28 11.944 -8.120 1.819 1.00 62.53 H new ATOM 0 HE3 LYS A 28 11.662 -7.509 3.437 1.00 62.53 H new ATOM 0 HZ1 LYS A 28 9.778 -7.717 1.541 1.00 1.05 H new ATOM 0 HZ2 LYS A 28 9.685 -6.654 2.863 1.00 1.05 H new ATOM 0 HZ3 LYS A 28 10.226 -6.089 1.355 1.00 1.05 H new ATOM 439 N LYS A 29 9.886 -0.979 4.292 1.00 35.54 N ATOM 440 CA LYS A 29 8.948 0.075 3.925 1.00 44.24 C ATOM 441 C LYS A 29 9.177 1.325 4.769 1.00 60.13 C ATOM 442 O LYS A 29 9.557 1.237 5.937 1.00 74.42 O ATOM 443 CB LYS A 29 7.508 -0.412 4.095 1.00 13.13 C ATOM 444 CG LYS A 29 7.067 -1.394 3.024 1.00 54.34 C ATOM 445 CD LYS A 29 5.802 -2.132 3.430 1.00 51.42 C ATOM 446 CE LYS A 29 5.521 -3.306 2.506 1.00 72.44 C ATOM 447 NZ LYS A 29 6.250 -4.533 2.931 1.00 71.34 N ATOM 0 H LYS A 29 10.122 -1.006 5.284 1.00 35.54 H new ATOM 0 HA LYS A 29 9.117 0.329 2.878 1.00 44.24 H new ATOM 0 HB2 LYS A 29 7.406 -0.884 5.072 1.00 13.13 H new ATOM 0 HB3 LYS A 29 6.839 0.448 4.085 1.00 13.13 H new ATOM 0 HG2 LYS A 29 6.894 -0.861 2.089 1.00 54.34 H new ATOM 0 HG3 LYS A 29 7.865 -2.113 2.838 1.00 54.34 H new ATOM 0 HD2 LYS A 29 5.901 -2.490 4.455 1.00 51.42 H new ATOM 0 HD3 LYS A 29 4.957 -1.444 3.413 1.00 51.42 H new ATOM 0 HE2 LYS A 29 4.450 -3.507 2.490 1.00 72.44 H new ATOM 0 HE3 LYS A 29 5.812 -3.045 1.488 1.00 72.44 H new ATOM 0 HZ1 LYS A 29 6.583 -5.047 2.091 1.00 71.34 H new ATOM 0 HZ2 LYS A 29 7.065 -4.266 3.520 1.00 71.34 H new ATOM 0 HZ3 LYS A 29 5.612 -5.144 3.480 1.00 71.34 H new ATOM 461 N CYS A 30 8.942 2.488 4.171 1.00 44.30 N ATOM 462 CA CYS A 30 9.122 3.756 4.868 1.00 55.45 C ATOM 463 C CYS A 30 7.773 4.376 5.224 1.00 5.23 C ATOM 464 O CYS A 30 6.890 4.498 4.375 1.00 24.32 O ATOM 465 CB CYS A 30 9.929 4.727 4.004 1.00 51.24 C ATOM 466 SG CYS A 30 10.856 5.974 4.954 1.00 10.25 S ATOM 0 H CYS A 30 8.626 2.579 3.205 1.00 44.30 H new ATOM 0 HA CYS A 30 9.669 3.561 5.791 1.00 55.45 H new ATOM 0 HB2 CYS A 30 10.629 4.157 3.393 1.00 51.24 H new ATOM 0 HB3 CYS A 30 9.251 5.237 3.320 1.00 51.24 H new ATOM 471 N ARG A 31 7.623 4.766 6.486 1.00 43.42 N ATOM 472 CA ARG A 31 6.383 5.373 6.955 1.00 23.45 C ATOM 473 C ARG A 31 6.541 6.882 7.111 1.00 2.32 C ATOM 474 O ARG A 31 7.584 7.366 7.552 1.00 44.24 O ATOM 475 CB ARG A 31 5.961 4.753 8.289 1.00 51.01 C ATOM 476 CG ARG A 31 6.089 3.239 8.324 1.00 34.15 C ATOM 477 CD ARG A 31 5.613 2.671 9.652 1.00 35.23 C ATOM 478 NE ARG A 31 4.166 2.791 9.812 1.00 72.22 N ATOM 479 CZ ARG A 31 3.293 1.960 9.253 1.00 64.25 C ATOM 480 NH1 ARG A 31 3.719 0.953 8.501 1.00 11.55 N ATOM 481 NH2 ARG A 31 1.992 2.134 9.444 1.00 1.44 N ATOM 0 H ARG A 31 8.344 4.672 7.201 1.00 43.42 H new ATOM 0 HA ARG A 31 5.610 5.182 6.211 1.00 23.45 H new ATOM 0 HB2 ARG A 31 6.569 5.179 9.087 1.00 51.01 H new ATOM 0 HB3 ARG A 31 4.926 5.027 8.496 1.00 51.01 H new ATOM 0 HG2 ARG A 31 5.507 2.805 7.511 1.00 34.15 H new ATOM 0 HG3 ARG A 31 7.129 2.957 8.158 1.00 34.15 H new ATOM 0 HD2 ARG A 31 5.899 1.622 9.721 1.00 35.23 H new ATOM 0 HD3 ARG A 31 6.112 3.192 10.469 1.00 35.23 H new ATOM 0 HE ARG A 31 3.806 3.555 10.384 1.00 72.22 H new ATOM 0 HH11 ARG A 31 4.719 0.816 8.351 1.00 11.55 H new ATOM 0 HH12 ARG A 31 3.047 0.316 8.073 1.00 11.55 H new ATOM 0 HH21 ARG A 31 1.660 2.907 10.021 1.00 1.44 H new ATOM 0 HH22 ARG A 31 1.323 1.495 9.014 1.00 1.44 H new ATOM 495 N CYS A 32 5.499 7.622 6.747 1.00 61.35 N ATOM 496 CA CYS A 32 5.521 9.076 6.844 1.00 1.12 C ATOM 497 C CYS A 32 4.961 9.540 8.186 1.00 24.31 C ATOM 498 O CYS A 32 3.879 9.121 8.597 1.00 12.30 O ATOM 499 CB CYS A 32 4.716 9.697 5.701 1.00 13.23 C ATOM 500 SG CYS A 32 5.051 8.960 4.069 1.00 1.53 S ATOM 0 H CYS A 32 4.628 7.238 6.382 1.00 61.35 H new ATOM 0 HA CYS A 32 6.558 9.404 6.769 1.00 1.12 H new ATOM 0 HB2 CYS A 32 3.654 9.596 5.922 1.00 13.23 H new ATOM 0 HB3 CYS A 32 4.932 10.764 5.657 1.00 13.23 H new