USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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+ -172:sc=-0.00163 (180deg=-0.0678) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc=-0.00461 (180deg=-0.0703) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.45) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= 0.703 K(o=0.7,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.373 7.069 -0.466 1.00 0.00 N ATOM 30 CA LYS A 3 -2.767 6.336 -1.572 1.00 0.00 C ATOM 31 C LYS A 3 -2.383 4.979 -1.033 1.00 0.00 C ATOM 32 O LYS A 3 -2.483 3.973 -1.714 1.00 0.00 O ATOM 33 CB LYS A 3 -1.499 7.025 -2.091 1.00 0.00 C ATOM 34 CG LYS A 3 -1.683 8.439 -2.598 1.00 0.00 C ATOM 35 CD LYS A 3 -0.369 8.980 -3.148 1.00 0.00 C ATOM 36 CE LYS A 3 -0.491 10.424 -3.602 1.00 0.00 C ATOM 37 NZ LYS A 3 -1.496 10.605 -4.672 1.00 0.00 N ATOM 0 HA LYS A 3 -3.475 6.280 -2.399 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.761 7.039 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.083 6.421 -2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.446 8.457 -3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.038 9.079 -1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.402 8.905 -2.382 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.046 8.363 -3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.759 11.047 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.479 10.771 -3.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.443 11.577 -5.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.306 9.934 -5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.447 10.431 -4.288 1.00 0.00 H new ATOM 51 N CYS A 4 -1.990 4.993 0.232 1.00 0.00 N ATOM 52 CA CYS A 4 -1.610 3.823 0.996 1.00 0.00 C ATOM 53 C CYS A 4 -2.670 2.719 0.892 1.00 0.00 C ATOM 54 O CYS A 4 -2.374 1.598 0.466 1.00 0.00 O ATOM 55 CB CYS A 4 -1.418 4.226 2.463 1.00 0.00 C ATOM 56 SG CYS A 4 -0.988 2.856 3.560 1.00 0.00 S ATOM 0 H CYS A 4 -1.926 5.856 0.772 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.679 3.428 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.635 4.982 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.336 4.690 2.823 1.00 0.00 H new ATOM 61 N LYS A 5 -3.911 3.060 1.220 1.00 0.00 N ATOM 62 CA LYS A 5 -4.994 2.092 1.201 1.00 0.00 C ATOM 63 C LYS A 5 -5.380 1.717 -0.217 1.00 0.00 C ATOM 64 O LYS A 5 -5.813 0.596 -0.475 1.00 0.00 O ATOM 65 CB LYS A 5 -6.211 2.599 1.975 1.00 0.00 C ATOM 66 CG LYS A 5 -5.983 2.721 3.481 1.00 0.00 C ATOM 67 CD LYS A 5 -7.252 3.155 4.222 1.00 0.00 C ATOM 68 CE LYS A 5 -8.395 2.137 4.079 1.00 0.00 C ATOM 69 NZ LYS A 5 -8.050 0.805 4.635 1.00 0.00 N ATOM 0 H LYS A 5 -4.189 4.000 1.502 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.629 1.193 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.499 3.574 1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.048 1.924 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.643 1.763 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.188 3.443 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.023 3.293 5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.580 4.121 3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.281 2.519 4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.651 2.031 3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.887 0.189 4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.287 0.380 4.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.734 0.911 5.620 1.00 0.00 H new ATOM 83 N GLU A 6 -5.191 2.637 -1.141 1.00 0.00 N ATOM 84 CA GLU A 6 -5.515 2.382 -2.507 1.00 0.00 C ATOM 85 C GLU A 6 -4.524 1.379 -3.090 1.00 0.00 C ATOM 86 O GLU A 6 -4.918 0.427 -3.752 1.00 0.00 O ATOM 87 CB GLU A 6 -5.527 3.678 -3.299 1.00 0.00 C ATOM 88 CG GLU A 6 -5.972 3.506 -4.727 1.00 0.00 C ATOM 89 CD GLU A 6 -6.029 4.803 -5.461 1.00 0.00 C ATOM 90 OE1 GLU A 6 -5.025 5.197 -6.074 1.00 0.00 O ATOM 91 OE2 GLU A 6 -7.082 5.465 -5.443 1.00 0.00 O ATOM 0 H GLU A 6 -4.813 3.567 -0.958 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.514 1.951 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.187 4.390 -2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.526 4.110 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.287 2.830 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.956 3.037 -4.745 1.00 0.00 H new ATOM 98 N LEU A 7 -3.245 1.574 -2.805 1.00 0.00 N ATOM 99 CA LEU A 7 -2.203 0.667 -3.262 1.00 0.00 C ATOM 100 C LEU A 7 -2.335 -0.685 -2.599 1.00 0.00 C ATOM 101 O LEU A 7 -2.109 -1.712 -3.231 1.00 0.00 O ATOM 102 CB LEU A 7 -0.806 1.238 -3.015 1.00 0.00 C ATOM 103 CG LEU A 7 -0.456 2.527 -3.759 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.969 2.935 -3.461 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.662 2.358 -5.253 1.00 0.00 C ATOM 0 H LEU A 7 -2.902 2.361 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.333 0.547 -4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.696 1.420 -1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.074 0.478 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.123 3.317 -3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.204 3.854 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.084 3.101 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.648 2.145 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.407 3.287 -5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.022 1.555 -5.620 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.705 2.110 -5.451 1.00 0.00 H new ATOM 117 N LYS A 8 -2.730 -0.684 -1.333 1.00 0.00 N ATOM 118 CA LYS A 8 -2.934 -1.921 -0.586 1.00 0.00 C ATOM 119 C LYS A 8 -4.077 -2.730 -1.203 1.00 0.00 C ATOM 120 O LYS A 8 -4.090 -3.959 -1.143 1.00 0.00 O ATOM 121 CB LYS A 8 -3.203 -1.617 0.894 1.00 0.00 C ATOM 122 CG LYS A 8 -3.283 -2.848 1.787 1.00 0.00 C ATOM 123 CD LYS A 8 -3.430 -2.458 3.243 1.00 0.00 C ATOM 124 CE LYS A 8 -3.421 -3.671 4.155 1.00 0.00 C ATOM 125 NZ LYS A 8 -3.411 -3.277 5.578 1.00 0.00 N ATOM 0 H LYS A 8 -2.917 0.164 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.026 -2.521 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.414 -0.964 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.139 -1.064 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.129 -3.465 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.386 -3.453 1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.618 -1.787 3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.361 -1.907 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.298 -4.286 3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.545 -4.283 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.405 -4.129 6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.562 -2.710 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.259 -2.713 5.788 1.00 0.00 H new ATOM 139 N LYS A 9 -5.015 -2.032 -1.809 1.00 0.00 N ATOM 140 CA LYS A 9 -6.114 -2.671 -2.485 1.00 0.00 C ATOM 141 C LYS A 9 -5.668 -3.113 -3.887 1.00 0.00 C ATOM 142 O LYS A 9 -6.094 -4.154 -4.387 1.00 0.00 O ATOM 143 CB LYS A 9 -7.305 -1.717 -2.594 1.00 0.00 C ATOM 144 CG LYS A 9 -8.568 -2.369 -3.148 1.00 0.00 C ATOM 145 CD LYS A 9 -9.687 -1.361 -3.376 1.00 0.00 C ATOM 146 CE LYS A 9 -9.323 -0.360 -4.464 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.424 0.572 -4.752 1.00 0.00 N ATOM 0 H LYS A 9 -5.033 -1.013 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.422 -3.544 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.522 -1.307 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.030 -0.879 -3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.334 -2.868 -4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.911 -3.138 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.600 -1.887 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.895 -0.830 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.443 0.204 -4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.056 -0.897 -5.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.132 1.235 -5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.257 0.037 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.663 1.104 -3.891 1.00 0.00 H new ATOM 161 N ARG A 10 -4.811 -2.304 -4.528 1.00 0.00 N ATOM 162 CA ARG A 10 -4.295 -2.619 -5.863 1.00 0.00 C ATOM 163 C ARG A 10 -3.465 -3.891 -5.829 1.00 0.00 C ATOM 164 O ARG A 10 -3.473 -4.683 -6.785 1.00 0.00 O ATOM 165 CB ARG A 10 -3.421 -1.494 -6.433 1.00 0.00 C ATOM 166 CG ARG A 10 -4.099 -0.155 -6.650 1.00 0.00 C ATOM 167 CD ARG A 10 -3.159 0.795 -7.380 1.00 0.00 C ATOM 168 NE ARG A 10 -3.664 2.180 -7.442 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.170 3.141 -8.249 1.00 0.00 C ATOM 170 NH1 ARG A 10 -2.225 2.854 -9.127 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.621 4.382 -8.162 1.00 0.00 N ATOM 0 H ARG A 10 -4.462 -1.427 -4.141 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.167 -2.746 -6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.577 -1.344 -5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.013 -1.829 -7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.013 -0.291 -7.228 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.390 0.274 -5.691 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.190 0.791 -6.882 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.998 0.428 -8.394 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.442 2.428 -6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.866 1.902 -9.197 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.855 3.585 -9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.345 4.615 -7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.244 5.106 -8.774 1.00 0.00 H new ATOM 185 N TYR A 11 -2.741 -4.076 -4.748 1.00 0.00 N ATOM 186 CA TYR A 11 -1.908 -5.244 -4.568 1.00 0.00 C ATOM 187 C TYR A 11 -2.431 -6.077 -3.389 1.00 0.00 C ATOM 188 O TYR A 11 -1.953 -5.924 -2.264 1.00 0.00 O ATOM 189 CB TYR A 11 -0.452 -4.848 -4.278 1.00 0.00 C ATOM 190 CG TYR A 11 0.218 -3.946 -5.296 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.929 -4.474 -6.363 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.166 -2.564 -5.166 1.00 0.00 C ATOM 193 CE1 TYR A 11 1.565 -3.652 -7.268 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.791 -1.740 -6.066 1.00 0.00 C ATOM 195 CZ TYR A 11 1.489 -2.285 -7.113 1.00 0.00 C ATOM 196 OH TYR A 11 2.117 -1.461 -8.008 1.00 0.00 O ATOM 0 H TYR A 11 -2.713 -3.420 -3.968 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.942 -5.824 -5.490 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.420 -4.351 -3.308 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.139 -5.760 -4.189 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.985 -5.545 -6.487 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.377 -2.130 -4.340 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.119 -4.076 -8.093 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.734 -0.668 -5.951 1.00 0.00 H new ATOM 0 HH TYR A 11 1.964 -0.527 -7.756 1.00 0.00 H new ATOM 206 N PRO A 12 -3.423 -6.961 -3.615 1.00 0.00 N ATOM 207 CA PRO A 12 -4.026 -7.762 -2.539 1.00 0.00 C ATOM 208 C PRO A 12 -3.076 -8.840 -2.034 1.00 0.00 C ATOM 209 O PRO A 12 -3.074 -9.199 -0.850 1.00 0.00 O ATOM 210 CB PRO A 12 -5.248 -8.420 -3.211 1.00 0.00 C ATOM 211 CG PRO A 12 -5.423 -7.702 -4.510 1.00 0.00 C ATOM 212 CD PRO A 12 -4.060 -7.238 -4.910 1.00 0.00 C ATOM 0 HA PRO A 12 -4.276 -7.150 -1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.082 -9.485 -3.371 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.137 -8.326 -2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.848 -8.362 -5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.106 -6.859 -4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.521 -8.001 -5.472 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.103 -6.349 -5.539 1.00 0.00 H new ATOM 220 N ASN A 13 -2.238 -9.306 -2.928 1.00 0.00 N ATOM 221 CA ASN A 13 -1.326 -10.408 -2.652 1.00 0.00 C ATOM 222 C ASN A 13 0.056 -9.884 -2.313 1.00 0.00 C ATOM 223 O ASN A 13 1.046 -10.624 -2.325 1.00 0.00 O ATOM 224 CB ASN A 13 -1.245 -11.354 -3.868 1.00 0.00 C ATOM 225 CG ASN A 13 -2.584 -11.990 -4.228 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.438 -12.217 -3.366 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.787 -12.268 -5.496 1.00 0.00 N ATOM 0 H ASN A 13 -2.163 -8.935 -3.875 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.710 -10.963 -1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.872 -10.798 -4.728 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.521 -12.142 -3.659 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.670 -12.683 -5.792 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.061 -12.068 -6.184 1.00 0.00 H new ATOM 234 N CYS A 14 0.132 -8.626 -1.986 1.00 0.00 N ATOM 235 CA CYS A 14 1.393 -8.023 -1.649 1.00 0.00 C ATOM 236 C CYS A 14 1.243 -7.264 -0.360 1.00 0.00 C ATOM 237 O CYS A 14 0.119 -6.966 0.063 1.00 0.00 O ATOM 238 CB CYS A 14 1.845 -7.065 -2.739 1.00 0.00 C ATOM 239 SG CYS A 14 1.861 -7.772 -4.421 1.00 0.00 S ATOM 0 H CYS A 14 -0.667 -7.994 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 14 2.140 -8.810 -1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.190 -6.194 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.848 -6.711 -2.499 1.00 0.00 H new ATOM 244 N GLU A 15 2.337 -6.968 0.266 1.00 0.00 N ATOM 245 CA GLU A 15 2.321 -6.216 1.477 1.00 0.00 C ATOM 246 C GLU A 15 2.705 -4.798 1.174 1.00 0.00 C ATOM 247 O GLU A 15 3.824 -4.537 0.730 1.00 0.00 O ATOM 248 CB GLU A 15 3.276 -6.796 2.501 1.00 0.00 C ATOM 249 CG GLU A 15 3.028 -8.251 2.811 1.00 0.00 C ATOM 250 CD GLU A 15 3.805 -8.707 3.998 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.033 -8.856 3.902 1.00 0.00 O ATOM 252 OE2 GLU A 15 3.196 -8.917 5.063 1.00 0.00 O ATOM 0 H GLU A 15 3.267 -7.242 -0.050 1.00 0.00 H new ATOM 0 HA GLU A 15 1.316 -6.255 1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.297 -6.681 2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.199 -6.220 3.423 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.964 -8.407 2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.297 -8.857 1.946 1.00 0.00 H new ATOM 259 N VAL A 16 1.784 -3.903 1.358 1.00 0.00 N ATOM 260 CA VAL A 16 2.028 -2.511 1.127 1.00 0.00 C ATOM 261 C VAL A 16 2.250 -1.827 2.459 1.00 0.00 C ATOM 262 O VAL A 16 1.324 -1.673 3.259 1.00 0.00 O ATOM 263 CB VAL A 16 0.864 -1.827 0.355 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.163 -0.348 0.109 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.612 -2.540 -0.966 1.00 0.00 C ATOM 0 H VAL A 16 0.838 -4.117 1.674 1.00 0.00 H new ATOM 0 HA VAL A 16 2.915 -2.419 0.501 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.034 -1.895 0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.333 0.106 -0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.294 0.160 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.075 -0.254 -0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.205 -2.049 -1.494 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.514 -2.502 -1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.347 -3.580 -0.774 1.00 0.00 H new ATOM 275 N ARG A 17 3.466 -1.478 2.708 1.00 0.00 N ATOM 276 CA ARG A 17 3.840 -0.808 3.920 1.00 0.00 C ATOM 277 C ARG A 17 3.990 0.652 3.622 1.00 0.00 C ATOM 278 O ARG A 17 4.677 1.024 2.678 1.00 0.00 O ATOM 279 CB ARG A 17 5.143 -1.355 4.456 1.00 0.00 C ATOM 280 CG ARG A 17 5.119 -2.832 4.773 1.00 0.00 C ATOM 281 CD ARG A 17 6.417 -3.255 5.419 1.00 0.00 C ATOM 282 NE ARG A 17 7.583 -3.007 4.557 1.00 0.00 N ATOM 283 CZ ARG A 17 8.635 -2.234 4.879 1.00 0.00 C ATOM 284 NH1 ARG A 17 8.684 -1.608 6.052 1.00 0.00 N ATOM 285 NH2 ARG A 17 9.632 -2.095 4.016 1.00 0.00 N ATOM 0 H ARG A 17 4.244 -1.650 2.071 1.00 0.00 H new ATOM 0 HA ARG A 17 3.071 -0.968 4.676 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.930 -1.166 3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.408 -0.807 5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.285 -3.054 5.439 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.957 -3.404 3.859 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.543 -2.718 6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.369 -4.316 5.663 1.00 0.00 H new ATOM 0 HE ARG A 17 7.594 -3.457 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.918 -1.712 6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.487 -1.024 6.285 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.597 -2.573 3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.434 -1.510 4.253 1.00 0.00 H new ATOM 299 N CYS A 18 3.367 1.470 4.392 1.00 0.00 N ATOM 300 CA CYS A 18 3.364 2.873 4.108 1.00 0.00 C ATOM 301 C CYS A 18 4.172 3.638 5.118 1.00 0.00 C ATOM 302 O CYS A 18 3.887 3.599 6.316 1.00 0.00 O ATOM 303 CB CYS A 18 1.935 3.367 4.081 1.00 0.00 C ATOM 304 SG CYS A 18 0.875 2.381 2.973 1.00 0.00 S ATOM 0 H CYS A 18 2.849 1.198 5.228 1.00 0.00 H new ATOM 0 HA CYS A 18 3.826 3.038 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.525 3.338 5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.920 4.409 3.760 1.00 0.00 H new ATOM 309 N ASP A 19 5.193 4.288 4.642 1.00 0.00 N ATOM 310 CA ASP A 19 6.021 5.142 5.449 1.00 0.00 C ATOM 311 C ASP A 19 6.109 6.496 4.767 1.00 0.00 C ATOM 312 O ASP A 19 6.956 6.703 3.886 1.00 0.00 O ATOM 313 CB ASP A 19 7.439 4.555 5.673 1.00 0.00 C ATOM 314 CG ASP A 19 7.468 3.336 6.582 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.589 3.503 7.825 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.404 2.194 6.087 1.00 0.00 O ATOM 0 H ASP A 19 5.481 4.240 3.665 1.00 0.00 H new ATOM 0 HA ASP A 19 5.569 5.234 6.437 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.866 4.285 4.707 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.078 5.328 6.099 1.00 0.00 H new ATOM 335 N PRO A 21 5.669 9.224 2.150 1.00 0.00 N ATOM 336 CA PRO A 21 5.483 9.154 0.717 1.00 0.00 C ATOM 337 C PRO A 21 6.028 7.844 0.155 1.00 0.00 C ATOM 338 O PRO A 21 5.944 7.584 -1.043 1.00 0.00 O ATOM 339 CB PRO A 21 6.301 10.336 0.206 1.00 0.00 C ATOM 340 CG PRO A 21 7.413 10.480 1.188 1.00 0.00 C ATOM 341 CD PRO A 21 6.879 10.001 2.513 1.00 0.00 C ATOM 0 HA PRO A 21 4.434 9.190 0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.681 10.150 -0.798 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.698 11.242 0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.278 9.892 0.883 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.740 11.518 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.608 9.383 3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.636 10.835 3.171 1.00 0.00 H new ATOM 349 N ARG A 22 6.573 7.015 1.018 1.00 0.00 N ATOM 350 CA ARG A 22 7.137 5.778 0.564 1.00 0.00 C ATOM 351 C ARG A 22 6.205 4.632 0.836 1.00 0.00 C ATOM 352 O ARG A 22 5.892 4.318 1.983 1.00 0.00 O ATOM 353 CB ARG A 22 8.531 5.526 1.155 1.00 0.00 C ATOM 354 CG ARG A 22 9.168 4.194 0.734 1.00 0.00 C ATOM 355 CD ARG A 22 9.194 4.018 -0.789 1.00 0.00 C ATOM 356 NE ARG A 22 9.893 5.106 -1.463 1.00 0.00 N ATOM 357 CZ ARG A 22 9.956 5.289 -2.786 1.00 0.00 C ATOM 358 NH1 ARG A 22 9.377 4.425 -3.623 1.00 0.00 N ATOM 359 NH2 ARG A 22 10.615 6.338 -3.271 1.00 0.00 N ATOM 0 H ARG A 22 6.634 7.178 2.023 1.00 0.00 H new ATOM 0 HA ARG A 22 7.266 5.856 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.191 6.341 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.462 5.554 2.242 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.186 4.142 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.613 3.370 1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.677 3.072 -1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.172 3.960 -1.163 1.00 0.00 H new ATOM 0 HE ARG A 22 10.375 5.786 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.879 3.614 -3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.432 4.576 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.067 6.995 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.668 6.485 -4.279 1.00 0.00 H new ATOM 373 N TYR A 23 5.735 4.042 -0.215 1.00 0.00 N ATOM 374 CA TYR A 23 4.881 2.913 -0.107 1.00 0.00 C ATOM 375 C TYR A 23 5.643 1.711 -0.598 1.00 0.00 C ATOM 376 O TYR A 23 5.937 1.584 -1.786 1.00 0.00 O ATOM 377 CB TYR A 23 3.597 3.150 -0.914 1.00 0.00 C ATOM 378 CG TYR A 23 2.960 4.480 -0.565 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.277 4.651 0.623 1.00 0.00 C ATOM 380 CD2 TYR A 23 3.098 5.578 -1.405 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.757 5.875 0.972 1.00 0.00 C ATOM 382 CE2 TYR A 23 2.568 6.801 -1.069 1.00 0.00 C ATOM 383 CZ TYR A 23 1.903 6.943 0.121 1.00 0.00 C ATOM 384 OH TYR A 23 1.412 8.160 0.482 1.00 0.00 O ATOM 0 H TYR A 23 5.935 4.333 -1.172 1.00 0.00 H new ATOM 0 HA TYR A 23 4.579 2.745 0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.825 3.123 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.889 2.344 -0.719 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.149 3.810 1.288 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.631 5.469 -2.338 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.236 5.996 1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.675 7.643 -1.737 1.00 0.00 H new ATOM 0 HH TYR A 23 1.597 8.811 -0.227 1.00 0.00 H new ATOM 394 N GLU A 24 5.993 0.873 0.318 1.00 0.00 N ATOM 395 CA GLU A 24 6.764 -0.305 0.049 1.00 0.00 C ATOM 396 C GLU A 24 5.852 -1.441 -0.247 1.00 0.00 C ATOM 397 O GLU A 24 5.162 -1.931 0.641 1.00 0.00 O ATOM 398 CB GLU A 24 7.616 -0.656 1.255 1.00 0.00 C ATOM 399 CG GLU A 24 8.774 0.268 1.500 1.00 0.00 C ATOM 400 CD GLU A 24 9.823 0.144 0.436 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.588 -0.842 0.462 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.933 1.020 -0.420 1.00 0.00 O ATOM 0 H GLU A 24 5.747 0.986 1.301 1.00 0.00 H new ATOM 0 HA GLU A 24 7.410 -0.115 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.981 -0.662 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.998 -1.669 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.416 1.297 1.538 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.215 0.048 2.472 1.00 0.00 H new ATOM 409 N VAL A 25 5.829 -1.852 -1.460 1.00 0.00 N ATOM 410 CA VAL A 25 5.003 -2.948 -1.846 1.00 0.00 C ATOM 411 C VAL A 25 5.847 -4.185 -2.095 1.00 0.00 C ATOM 412 O VAL A 25 6.650 -4.258 -3.029 1.00 0.00 O ATOM 413 CB VAL A 25 4.058 -2.618 -3.033 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.825 -2.101 -4.229 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.236 -3.832 -3.417 1.00 0.00 C ATOM 0 H VAL A 25 6.378 -1.444 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 25 4.335 -3.159 -1.011 1.00 0.00 H new ATOM 0 HB VAL A 25 3.383 -1.828 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.130 -1.881 -5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.360 -1.192 -3.953 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.539 -2.856 -4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.581 -3.579 -4.250 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.901 -4.643 -3.712 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.634 -4.148 -2.565 1.00 0.00 H new ATOM 425 N HIS A 26 5.690 -5.118 -1.228 1.00 0.00 N ATOM 426 CA HIS A 26 6.437 -6.338 -1.268 1.00 0.00 C ATOM 427 C HIS A 26 5.548 -7.434 -1.802 1.00 0.00 C ATOM 428 O HIS A 26 4.557 -7.795 -1.166 1.00 0.00 O ATOM 429 CB HIS A 26 6.908 -6.709 0.139 1.00 0.00 C ATOM 430 CG HIS A 26 7.798 -5.695 0.815 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.135 -5.895 1.066 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.501 -4.478 1.336 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.605 -4.835 1.716 1.00 0.00 C ATOM 434 NE2 HIS A 26 8.649 -3.934 1.905 1.00 0.00 N ATOM 0 H HIS A 26 5.029 -5.062 -0.454 1.00 0.00 H new ATOM 0 HA HIS A 26 7.307 -6.212 -1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.031 -6.872 0.766 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.442 -7.658 0.086 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.675 -6.718 0.799 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.529 -4.007 1.313 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.627 -4.722 2.046 1.00 0.00 H new ATOM 442 N CYS A 27 5.859 -7.922 -2.957 1.00 0.00 N ATOM 443 CA CYS A 27 5.098 -8.979 -3.554 1.00 0.00 C ATOM 444 C CYS A 27 5.892 -10.261 -3.478 1.00 0.00 C ATOM 445 O CYS A 27 6.763 -10.489 -4.338 1.00 0.00 O ATOM 446 CB CYS A 27 4.719 -8.647 -5.001 1.00 0.00 C ATOM 447 SG CYS A 27 3.644 -7.178 -5.185 1.00 0.00 S ATOM 448 OXT CYS A 27 5.668 -11.042 -2.531 1.00 0.00 O ATOM 0 H CYS A 27 6.648 -7.601 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 27 4.165 -9.100 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.632 -8.488 -5.575 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.214 -9.508 -5.438 1.00 0.00 H new