USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.102 (180deg=-0.483) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 166:sc= -0.0994 USER MOD Single : A 26 HIS : no HE2:sc= 1 K(o=1,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.145 6.841 -0.652 1.00 0.00 N ATOM 30 CA LYS A 3 -2.656 5.967 -1.736 1.00 0.00 C ATOM 31 C LYS A 3 -2.211 4.605 -1.242 1.00 0.00 C ATOM 32 O LYS A 3 -2.216 3.650 -2.003 1.00 0.00 O ATOM 33 CB LYS A 3 -1.557 6.560 -2.632 1.00 0.00 C ATOM 34 CG LYS A 3 -1.953 7.697 -3.561 1.00 0.00 C ATOM 35 CD LYS A 3 -2.126 8.998 -2.835 1.00 0.00 C ATOM 36 CE LYS A 3 -2.348 10.135 -3.803 1.00 0.00 C ATOM 37 NZ LYS A 3 -2.406 11.431 -3.118 1.00 0.00 N ATOM 0 HA LYS A 3 -3.543 5.863 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.752 6.915 -1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.147 5.754 -3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.192 7.814 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.884 7.441 -4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.973 8.927 -2.152 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.243 9.200 -2.228 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.544 10.148 -4.538 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.277 9.971 -4.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.559 12.186 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.189 11.427 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.510 11.599 -2.617 1.00 0.00 H new ATOM 51 N CYS A 4 -1.862 4.489 0.024 1.00 0.00 N ATOM 52 CA CYS A 4 -1.405 3.204 0.533 1.00 0.00 C ATOM 53 C CYS A 4 -2.588 2.271 0.648 1.00 0.00 C ATOM 54 O CYS A 4 -2.469 1.068 0.450 1.00 0.00 O ATOM 55 CB CYS A 4 -0.702 3.339 1.879 1.00 0.00 C ATOM 56 SG CYS A 4 0.136 1.825 2.419 1.00 0.00 S ATOM 0 H CYS A 4 -1.883 5.246 0.707 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.675 2.798 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.028 4.146 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.434 3.628 2.634 1.00 0.00 H new ATOM 61 N LYS A 5 -3.738 2.846 0.936 1.00 0.00 N ATOM 62 CA LYS A 5 -4.980 2.099 0.996 1.00 0.00 C ATOM 63 C LYS A 5 -5.355 1.654 -0.405 1.00 0.00 C ATOM 64 O LYS A 5 -5.777 0.522 -0.618 1.00 0.00 O ATOM 65 CB LYS A 5 -6.089 2.974 1.572 1.00 0.00 C ATOM 66 CG LYS A 5 -5.817 3.462 2.983 1.00 0.00 C ATOM 67 CD LYS A 5 -6.850 4.478 3.441 1.00 0.00 C ATOM 68 CE LYS A 5 -8.243 3.879 3.561 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.232 4.892 3.979 1.00 0.00 N ATOM 0 H LYS A 5 -3.839 3.841 1.135 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.851 1.228 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.233 3.836 0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.022 2.411 1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.815 2.613 3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.824 3.909 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.550 4.887 4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.875 5.309 2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.540 3.452 2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.229 3.063 4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.171 4.451 4.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.960 5.281 4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.262 5.658 3.276 1.00 0.00 H new ATOM 83 N GLU A 6 -5.158 2.550 -1.357 1.00 0.00 N ATOM 84 CA GLU A 6 -5.464 2.306 -2.743 1.00 0.00 C ATOM 85 C GLU A 6 -4.570 1.171 -3.269 1.00 0.00 C ATOM 86 O GLU A 6 -5.043 0.212 -3.881 1.00 0.00 O ATOM 87 CB GLU A 6 -5.194 3.588 -3.520 1.00 0.00 C ATOM 88 CG GLU A 6 -5.833 3.641 -4.876 1.00 0.00 C ATOM 89 CD GLU A 6 -7.337 3.631 -4.784 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.973 2.674 -5.259 1.00 0.00 O ATOM 91 OE2 GLU A 6 -7.913 4.580 -4.216 1.00 0.00 O ATOM 0 H GLU A 6 -4.775 3.479 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.507 2.013 -2.861 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.548 4.435 -2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.117 3.708 -3.635 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.506 4.541 -5.397 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.499 2.790 -5.469 1.00 0.00 H new ATOM 98 N LEU A 7 -3.285 1.274 -2.980 1.00 0.00 N ATOM 99 CA LEU A 7 -2.317 0.281 -3.403 1.00 0.00 C ATOM 100 C LEU A 7 -2.502 -1.047 -2.683 1.00 0.00 C ATOM 101 O LEU A 7 -2.262 -2.087 -3.259 1.00 0.00 O ATOM 102 CB LEU A 7 -0.883 0.790 -3.245 1.00 0.00 C ATOM 103 CG LEU A 7 -0.485 1.980 -4.127 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.937 2.405 -3.828 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.622 1.633 -5.601 1.00 0.00 C ATOM 0 H LEU A 7 -2.885 2.046 -2.447 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.498 0.104 -4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.732 1.071 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.202 -0.035 -3.455 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.159 2.807 -3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.205 3.250 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.017 2.697 -2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.614 1.574 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.334 2.493 -6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.026 0.789 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.657 1.367 -5.818 1.00 0.00 H new ATOM 117 N LYS A 8 -2.946 -1.014 -1.435 1.00 0.00 N ATOM 118 CA LYS A 8 -3.186 -2.249 -0.692 1.00 0.00 C ATOM 119 C LYS A 8 -4.407 -2.974 -1.259 1.00 0.00 C ATOM 120 O LYS A 8 -4.510 -4.200 -1.209 1.00 0.00 O ATOM 121 CB LYS A 8 -3.330 -1.982 0.817 1.00 0.00 C ATOM 122 CG LYS A 8 -3.503 -3.244 1.633 1.00 0.00 C ATOM 123 CD LYS A 8 -3.399 -3.006 3.124 1.00 0.00 C ATOM 124 CE LYS A 8 -3.526 -4.321 3.887 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.482 -5.303 3.484 1.00 0.00 N ATOM 0 H LYS A 8 -3.146 -0.158 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.319 -2.898 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.448 -1.447 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.187 -1.329 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.474 -3.684 1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.747 -3.970 1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.444 -2.535 3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.181 -2.317 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.449 -4.128 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.513 -4.748 3.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.403 -6.043 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.745 -5.736 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.568 -4.817 3.384 1.00 0.00 H new ATOM 139 N LYS A 9 -5.311 -2.207 -1.808 1.00 0.00 N ATOM 140 CA LYS A 9 -6.469 -2.742 -2.478 1.00 0.00 C ATOM 141 C LYS A 9 -6.037 -3.347 -3.812 1.00 0.00 C ATOM 142 O LYS A 9 -6.470 -4.445 -4.191 1.00 0.00 O ATOM 143 CB LYS A 9 -7.491 -1.623 -2.691 1.00 0.00 C ATOM 144 CG LYS A 9 -8.750 -2.028 -3.424 1.00 0.00 C ATOM 145 CD LYS A 9 -9.702 -0.858 -3.540 1.00 0.00 C ATOM 146 CE LYS A 9 -10.948 -1.240 -4.305 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.908 -0.128 -4.381 1.00 0.00 N ATOM 0 H LYS A 9 -5.266 -1.188 -1.804 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.931 -3.522 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.771 -1.219 -1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.011 -0.816 -3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.495 -2.396 -4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.236 -2.848 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.976 -0.509 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.204 -0.029 -4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.674 -1.552 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.421 -2.096 -3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.748 -0.431 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.190 0.154 -3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.465 0.680 -4.863 1.00 0.00 H new ATOM 161 N ARG A 10 -5.166 -2.631 -4.495 1.00 0.00 N ATOM 162 CA ARG A 10 -4.637 -3.029 -5.790 1.00 0.00 C ATOM 163 C ARG A 10 -3.741 -4.265 -5.670 1.00 0.00 C ATOM 164 O ARG A 10 -3.746 -5.139 -6.538 1.00 0.00 O ATOM 165 CB ARG A 10 -3.856 -1.863 -6.402 1.00 0.00 C ATOM 166 CG ARG A 10 -3.343 -2.106 -7.800 1.00 0.00 C ATOM 167 CD ARG A 10 -2.731 -0.842 -8.355 1.00 0.00 C ATOM 168 NE ARG A 10 -2.123 -1.045 -9.659 1.00 0.00 N ATOM 169 CZ ARG A 10 -1.745 -0.074 -10.484 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.931 1.204 -10.150 1.00 0.00 N ATOM 171 NH2 ARG A 10 -1.176 -0.380 -11.641 1.00 0.00 N ATOM 0 H ARG A 10 -4.798 -1.740 -4.162 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.472 -3.289 -6.440 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.497 -0.982 -6.414 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.010 -1.632 -5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.601 -2.904 -7.790 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.159 -2.437 -8.443 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.500 -0.073 -8.432 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.978 -0.471 -7.660 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.975 -2.007 -9.965 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.365 1.440 -9.258 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.639 1.945 -10.787 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.030 -1.357 -11.895 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.884 0.362 -12.278 1.00 0.00 H new ATOM 185 N TYR A 11 -2.981 -4.339 -4.606 1.00 0.00 N ATOM 186 CA TYR A 11 -2.085 -5.458 -4.385 1.00 0.00 C ATOM 187 C TYR A 11 -2.459 -6.190 -3.100 1.00 0.00 C ATOM 188 O TYR A 11 -1.843 -5.965 -2.047 1.00 0.00 O ATOM 189 CB TYR A 11 -0.614 -5.002 -4.296 1.00 0.00 C ATOM 190 CG TYR A 11 -0.109 -4.204 -5.475 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.629 -4.798 -6.484 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.370 -2.848 -5.570 1.00 0.00 C ATOM 193 CE1 TYR A 11 1.086 -4.060 -7.552 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.076 -2.108 -6.628 1.00 0.00 C ATOM 195 CZ TYR A 11 0.803 -2.714 -7.619 1.00 0.00 C ATOM 196 OH TYR A 11 1.246 -1.978 -8.679 1.00 0.00 O ATOM 0 H TYR A 11 -2.962 -3.633 -3.870 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.188 -6.128 -5.238 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.492 -4.402 -3.394 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.015 -5.884 -4.180 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.849 -5.854 -6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.939 -2.364 -4.790 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.663 -4.534 -8.333 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.143 -1.052 -6.683 1.00 0.00 H new ATOM 0 HH TYR A 11 0.960 -1.047 -8.573 1.00 0.00 H new ATOM 206 N PRO A 12 -3.493 -7.048 -3.133 1.00 0.00 N ATOM 207 CA PRO A 12 -3.922 -7.779 -1.954 1.00 0.00 C ATOM 208 C PRO A 12 -3.111 -9.054 -1.739 1.00 0.00 C ATOM 209 O PRO A 12 -3.264 -9.743 -0.733 1.00 0.00 O ATOM 210 CB PRO A 12 -5.374 -8.111 -2.267 1.00 0.00 C ATOM 211 CG PRO A 12 -5.433 -8.238 -3.752 1.00 0.00 C ATOM 212 CD PRO A 12 -4.356 -7.345 -4.306 1.00 0.00 C ATOM 0 HA PRO A 12 -3.789 -7.204 -1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.680 -9.037 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.043 -7.327 -1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.274 -9.272 -4.059 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.412 -7.941 -4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.795 -7.841 -5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.774 -6.434 -4.734 1.00 0.00 H new ATOM 220 N ASN A 13 -2.255 -9.370 -2.691 1.00 0.00 N ATOM 221 CA ASN A 13 -1.425 -10.561 -2.594 1.00 0.00 C ATOM 222 C ASN A 13 0.000 -10.157 -2.288 1.00 0.00 C ATOM 223 O ASN A 13 0.931 -10.972 -2.341 1.00 0.00 O ATOM 224 CB ASN A 13 -1.469 -11.389 -3.887 1.00 0.00 C ATOM 225 CG ASN A 13 -2.870 -11.792 -4.298 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.388 -12.814 -3.862 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.478 -11.019 -5.167 1.00 0.00 N ATOM 0 H ASN A 13 -2.114 -8.822 -3.540 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.816 -11.184 -1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.013 -10.814 -4.693 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.865 -12.287 -3.755 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.411 -11.262 -5.500 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.018 -10.176 -5.509 1.00 0.00 H new ATOM 234 N CYS A 14 0.164 -8.914 -1.958 1.00 0.00 N ATOM 235 CA CYS A 14 1.445 -8.357 -1.609 1.00 0.00 C ATOM 236 C CYS A 14 1.295 -7.623 -0.306 1.00 0.00 C ATOM 237 O CYS A 14 0.205 -7.607 0.262 1.00 0.00 O ATOM 238 CB CYS A 14 1.927 -7.394 -2.682 1.00 0.00 C ATOM 239 SG CYS A 14 2.240 -8.134 -4.314 1.00 0.00 S ATOM 0 H CYS A 14 -0.601 -8.240 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 14 2.178 -9.159 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.185 -6.604 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.845 -6.920 -2.335 1.00 0.00 H new ATOM 244 N GLU A 15 2.358 -7.040 0.178 1.00 0.00 N ATOM 245 CA GLU A 15 2.314 -6.272 1.394 1.00 0.00 C ATOM 246 C GLU A 15 2.652 -4.822 1.098 1.00 0.00 C ATOM 247 O GLU A 15 3.807 -4.494 0.833 1.00 0.00 O ATOM 248 CB GLU A 15 3.309 -6.826 2.388 1.00 0.00 C ATOM 249 CG GLU A 15 3.089 -8.273 2.741 1.00 0.00 C ATOM 250 CD GLU A 15 4.150 -8.775 3.650 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.149 -9.337 3.154 1.00 0.00 O ATOM 252 OE2 GLU A 15 4.025 -8.596 4.887 1.00 0.00 O ATOM 0 H GLU A 15 3.279 -7.084 -0.259 1.00 0.00 H new ATOM 0 HA GLU A 15 1.310 -6.333 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.314 -6.712 1.981 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.265 -6.230 3.300 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.115 -8.389 3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.073 -8.873 1.831 1.00 0.00 H new ATOM 259 N VAL A 16 1.660 -3.974 1.076 1.00 0.00 N ATOM 260 CA VAL A 16 1.895 -2.565 0.851 1.00 0.00 C ATOM 261 C VAL A 16 2.155 -1.878 2.183 1.00 0.00 C ATOM 262 O VAL A 16 1.250 -1.736 3.011 1.00 0.00 O ATOM 263 CB VAL A 16 0.715 -1.884 0.114 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.030 -0.420 -0.176 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.404 -2.618 -1.179 1.00 0.00 C ATOM 0 H VAL A 16 0.681 -4.229 1.210 1.00 0.00 H new ATOM 0 HA VAL A 16 2.769 -2.469 0.207 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.160 -1.926 0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.187 0.038 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.209 0.106 0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.919 -0.356 -0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.427 -2.127 -1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.282 -2.604 -1.825 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.134 -3.650 -0.956 1.00 0.00 H new ATOM 275 N ARG A 17 3.387 -1.501 2.400 1.00 0.00 N ATOM 276 CA ARG A 17 3.781 -0.875 3.638 1.00 0.00 C ATOM 277 C ARG A 17 3.712 0.634 3.460 1.00 0.00 C ATOM 278 O ARG A 17 4.304 1.196 2.507 1.00 0.00 O ATOM 279 CB ARG A 17 5.196 -1.315 4.035 1.00 0.00 C ATOM 280 CG ARG A 17 5.407 -2.828 3.965 1.00 0.00 C ATOM 281 CD ARG A 17 6.841 -3.231 4.272 1.00 0.00 C ATOM 282 NE ARG A 17 7.206 -3.074 5.691 1.00 0.00 N ATOM 283 CZ ARG A 17 8.470 -2.999 6.143 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.473 -2.764 5.295 1.00 0.00 N ATOM 285 NH2 ARG A 17 8.722 -3.104 7.449 1.00 0.00 N ATOM 0 H ARG A 17 4.145 -1.618 1.727 1.00 0.00 H new ATOM 0 HA ARG A 17 3.106 -1.178 4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.917 -0.825 3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.403 -0.974 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.736 -3.318 4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.138 -3.183 2.970 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.988 -4.271 3.980 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.517 -2.631 3.663 1.00 0.00 H new ATOM 0 HE ARG A 17 6.451 -3.019 6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.282 -2.641 4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.431 -2.708 5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.955 -3.242 8.107 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.682 -3.047 7.789 1.00 0.00 H new ATOM 299 N CYS A 18 2.978 1.270 4.336 1.00 0.00 N ATOM 300 CA CYS A 18 2.740 2.693 4.274 1.00 0.00 C ATOM 301 C CYS A 18 3.817 3.434 5.054 1.00 0.00 C ATOM 302 O CYS A 18 4.010 3.180 6.252 1.00 0.00 O ATOM 303 CB CYS A 18 1.378 3.015 4.917 1.00 0.00 C ATOM 304 SG CYS A 18 0.007 1.912 4.424 1.00 0.00 S ATOM 0 H CYS A 18 2.522 0.810 5.124 1.00 0.00 H new ATOM 0 HA CYS A 18 2.753 3.004 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.486 2.972 6.001 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.108 4.040 4.664 1.00 0.00 H new ATOM 309 N ASP A 19 4.538 4.311 4.408 1.00 0.00 N ATOM 310 CA ASP A 19 5.502 5.135 5.111 1.00 0.00 C ATOM 311 C ASP A 19 5.336 6.574 4.649 1.00 0.00 C ATOM 312 O ASP A 19 6.057 7.039 3.762 1.00 0.00 O ATOM 313 CB ASP A 19 6.940 4.658 4.876 1.00 0.00 C ATOM 314 CG ASP A 19 7.912 5.224 5.891 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.090 4.602 6.952 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.531 6.269 5.645 1.00 0.00 O ATOM 0 H ASP A 19 4.482 4.478 3.403 1.00 0.00 H new ATOM 0 HA ASP A 19 5.316 5.059 6.182 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.970 3.569 4.917 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.256 4.948 3.874 1.00 0.00 H new ATOM 335 N PRO A 21 4.290 9.489 2.470 1.00 0.00 N ATOM 336 CA PRO A 21 4.043 9.561 1.034 1.00 0.00 C ATOM 337 C PRO A 21 4.750 8.425 0.286 1.00 0.00 C ATOM 338 O PRO A 21 4.670 8.325 -0.940 1.00 0.00 O ATOM 339 CB PRO A 21 4.653 10.906 0.649 1.00 0.00 C ATOM 340 CG PRO A 21 5.778 11.088 1.609 1.00 0.00 C ATOM 341 CD PRO A 21 5.337 10.449 2.898 1.00 0.00 C ATOM 0 HA PRO A 21 2.986 9.468 0.784 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.007 10.902 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.924 11.712 0.733 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.689 10.621 1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.999 12.145 1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.163 9.944 3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.943 11.187 3.597 1.00 0.00 H new ATOM 349 N ARG A 22 5.443 7.580 1.030 1.00 0.00 N ATOM 350 CA ARG A 22 6.164 6.471 0.441 1.00 0.00 C ATOM 351 C ARG A 22 5.400 5.198 0.634 1.00 0.00 C ATOM 352 O ARG A 22 4.931 4.897 1.737 1.00 0.00 O ATOM 353 CB ARG A 22 7.584 6.340 1.000 1.00 0.00 C ATOM 354 CG ARG A 22 8.540 7.438 0.561 1.00 0.00 C ATOM 355 CD ARG A 22 8.730 7.431 -0.950 1.00 0.00 C ATOM 356 NE ARG A 22 9.226 6.131 -1.439 1.00 0.00 N ATOM 357 CZ ARG A 22 8.850 5.548 -2.586 1.00 0.00 C ATOM 358 NH1 ARG A 22 7.971 6.138 -3.387 1.00 0.00 N ATOM 359 NH2 ARG A 22 9.364 4.378 -2.932 1.00 0.00 N ATOM 0 H ARG A 22 5.520 7.643 2.045 1.00 0.00 H new ATOM 0 HA ARG A 22 6.260 6.672 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.533 6.335 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.993 5.377 0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.155 8.407 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.504 7.303 1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.782 7.663 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.432 8.216 -1.231 1.00 0.00 H new ATOM 0 HE ARG A 22 9.907 5.638 -0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.576 7.043 -3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.691 5.686 -4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.045 3.921 -2.326 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.079 3.934 -3.805 1.00 0.00 H new ATOM 373 N TYR A 23 5.248 4.464 -0.425 1.00 0.00 N ATOM 374 CA TYR A 23 4.498 3.247 -0.387 1.00 0.00 C ATOM 375 C TYR A 23 5.350 2.154 -0.963 1.00 0.00 C ATOM 376 O TYR A 23 5.700 2.190 -2.155 1.00 0.00 O ATOM 377 CB TYR A 23 3.225 3.394 -1.217 1.00 0.00 C ATOM 378 CG TYR A 23 2.469 4.678 -0.963 1.00 0.00 C ATOM 379 CD1 TYR A 23 1.839 4.911 0.244 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.391 5.657 -1.940 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.144 6.080 0.471 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.708 6.824 -1.721 1.00 0.00 C ATOM 383 CZ TYR A 23 1.085 7.032 -0.518 1.00 0.00 C ATOM 384 OH TYR A 23 0.384 8.186 -0.314 1.00 0.00 O ATOM 0 H TYR A 23 5.640 4.691 -1.339 1.00 0.00 H new ATOM 0 HA TYR A 23 4.220 3.011 0.640 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.485 3.341 -2.274 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.568 2.550 -1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.892 4.165 1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.877 5.497 -2.891 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.651 6.246 1.417 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.661 7.577 -2.493 1.00 0.00 H new ATOM 0 HH TYR A 23 0.621 8.839 -1.005 1.00 0.00 H new ATOM 394 N GLU A 24 5.721 1.213 -0.145 1.00 0.00 N ATOM 395 CA GLU A 24 6.546 0.136 -0.607 1.00 0.00 C ATOM 396 C GLU A 24 5.751 -1.154 -0.650 1.00 0.00 C ATOM 397 O GLU A 24 5.322 -1.683 0.378 1.00 0.00 O ATOM 398 CB GLU A 24 7.842 0.012 0.223 1.00 0.00 C ATOM 399 CG GLU A 24 7.631 -0.157 1.713 1.00 0.00 C ATOM 400 CD GLU A 24 8.916 -0.270 2.483 1.00 0.00 C ATOM 401 OE1 GLU A 24 9.487 0.781 2.880 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.376 -1.408 2.732 1.00 0.00 O ATOM 0 H GLU A 24 5.467 1.169 0.842 1.00 0.00 H new ATOM 0 HA GLU A 24 6.865 0.356 -1.626 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.413 -0.839 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.450 0.901 0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.061 0.692 2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.029 -1.049 1.890 1.00 0.00 H new ATOM 409 N VAL A 25 5.494 -1.620 -1.836 1.00 0.00 N ATOM 410 CA VAL A 25 4.761 -2.838 -2.009 1.00 0.00 C ATOM 411 C VAL A 25 5.712 -4.034 -2.103 1.00 0.00 C ATOM 412 O VAL A 25 6.480 -4.178 -3.061 1.00 0.00 O ATOM 413 CB VAL A 25 3.755 -2.762 -3.209 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.430 -2.351 -4.507 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.013 -4.072 -3.383 1.00 0.00 C ATOM 0 H VAL A 25 5.784 -1.170 -2.704 1.00 0.00 H new ATOM 0 HA VAL A 25 4.144 -2.986 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 25 3.033 -1.984 -2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.690 -2.314 -5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.883 -1.367 -4.386 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.202 -3.077 -4.761 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.322 -3.990 -4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.728 -4.872 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.455 -4.297 -2.474 1.00 0.00 H new ATOM 425 N HIS A 26 5.703 -4.833 -1.074 1.00 0.00 N ATOM 426 CA HIS A 26 6.523 -6.014 -0.991 1.00 0.00 C ATOM 427 C HIS A 26 5.785 -7.193 -1.605 1.00 0.00 C ATOM 428 O HIS A 26 4.758 -7.639 -1.083 1.00 0.00 O ATOM 429 CB HIS A 26 6.908 -6.303 0.489 1.00 0.00 C ATOM 430 CG HIS A 26 7.718 -7.566 0.714 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.269 -8.661 1.441 1.00 0.00 N ATOM 432 CD2 HIS A 26 8.969 -7.890 0.296 1.00 0.00 C ATOM 433 CE1 HIS A 26 8.228 -9.587 1.437 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.290 -9.171 0.753 1.00 0.00 N ATOM 0 H HIS A 26 5.116 -4.682 -0.254 1.00 0.00 H new ATOM 0 HA HIS A 26 7.445 -5.853 -1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.475 -5.455 0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.994 -6.368 1.079 1.00 0.00 H new ATOM 0 HD1 HIS A 26 6.361 -8.743 1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.614 -7.258 -0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.153 -10.548 1.925 1.00 0.00 H new ATOM 442 N CYS A 27 6.257 -7.621 -2.731 1.00 0.00 N ATOM 443 CA CYS A 27 5.756 -8.789 -3.390 1.00 0.00 C ATOM 444 C CYS A 27 6.904 -9.766 -3.453 1.00 0.00 C ATOM 445 O CYS A 27 6.969 -10.670 -2.618 1.00 0.00 O ATOM 446 CB CYS A 27 5.255 -8.467 -4.807 1.00 0.00 C ATOM 447 SG CYS A 27 3.939 -7.193 -4.905 1.00 0.00 S ATOM 448 OXT CYS A 27 7.836 -9.553 -4.270 1.00 0.00 O ATOM 0 H CYS A 27 7.018 -7.160 -3.231 1.00 0.00 H new ATOM 0 HA CYS A 27 4.906 -9.198 -2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.103 -8.137 -5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.882 -9.386 -5.260 1.00 0.00 H new