USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 hydrogens (2 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 Set 1.1: A 16 MET CE :methyl 145:sc= -0.175 (180deg=0) USER MOD Set 1.2: A 20 ASN : amide:sc= -2.9! C(o=-3.1!,f=-6.2!) USER MOD Set 2.1: A 7 SER OG : rot 101:sc= 0.938 USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.76 USER MOD Single : A 1 SER N :NH3+ -138:sc= -0.499 (180deg=-1.2) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -150:sc= -0.0441 (180deg=-0.509) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.193) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.627 X(o=-0.63,f=-0.52) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.283) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.0791 X(o=-0.079,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.454 8.403 -2.444 1.00 0.00 N ATOM 2 CA SER A 1 -2.007 9.142 -1.269 1.00 0.00 C ATOM 3 C SER A 1 -0.877 8.398 -0.566 1.00 0.00 C ATOM 4 O SER A 1 -0.030 9.009 0.087 1.00 0.00 O ATOM 5 CB SER A 1 -3.173 9.337 -0.299 1.00 0.00 C ATOM 6 OG SER A 1 -2.941 10.499 0.486 1.00 0.00 O ATOM 0 H1 SER A 1 -2.614 9.065 -3.230 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.727 7.711 -2.716 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.340 7.905 -2.225 1.00 0.00 H new ATOM 0 HA SER A 1 -1.639 10.115 -1.594 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.107 9.438 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.276 8.464 0.345 1.00 0.00 H new ATOM 0 HG SER A 1 -3.687 10.628 1.108 1.00 0.00 H new ATOM 12 N CYS A 2 -0.869 7.077 -0.704 1.00 0.00 N ATOM 13 CA CYS A 2 0.164 6.260 -0.078 1.00 0.00 C ATOM 14 C CYS A 2 0.284 4.914 -0.787 1.00 0.00 C ATOM 15 O CYS A 2 1.312 4.242 -0.694 1.00 0.00 O ATOM 16 CB CYS A 2 -0.172 6.033 1.397 1.00 0.00 C ATOM 17 SG CYS A 2 -1.280 4.610 1.552 1.00 0.00 S ATOM 0 H CYS A 2 -1.560 6.552 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 2 1.115 6.786 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.741 5.860 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.644 6.922 1.814 1.00 0.00 H new ATOM 22 N LYS A 3 -0.772 4.527 -1.495 1.00 0.00 N ATOM 23 CA LYS A 3 -0.773 3.258 -2.214 1.00 0.00 C ATOM 24 C LYS A 3 -0.066 3.402 -3.556 1.00 0.00 C ATOM 25 O LYS A 3 0.895 2.687 -3.844 1.00 0.00 O ATOM 26 CB LYS A 3 -2.212 2.788 -2.439 1.00 0.00 C ATOM 27 CG LYS A 3 -3.111 3.348 -1.336 1.00 0.00 C ATOM 28 CD LYS A 3 -4.431 2.572 -1.310 1.00 0.00 C ATOM 29 CE LYS A 3 -5.421 3.281 -0.385 1.00 0.00 C ATOM 30 NZ LYS A 3 -6.736 2.581 -0.435 1.00 0.00 N ATOM 0 H LYS A 3 -1.631 5.069 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.240 2.521 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.566 3.121 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.254 1.699 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.612 3.270 -0.370 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.303 4.407 -1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.844 2.502 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.259 1.553 -0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.040 3.289 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.539 4.321 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.410 3.063 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.100 2.596 -1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.617 1.596 -0.125 1.00 0.00 H new ATOM 44 N LYS A 4 -0.547 4.330 -4.377 1.00 0.00 N ATOM 45 CA LYS A 4 0.048 4.559 -5.689 1.00 0.00 C ATOM 46 C LYS A 4 1.284 5.443 -5.571 1.00 0.00 C ATOM 47 O LYS A 4 2.021 5.628 -6.539 1.00 0.00 O ATOM 48 CB LYS A 4 -0.973 5.224 -6.615 1.00 0.00 C ATOM 49 CG LYS A 4 -1.422 4.225 -7.683 1.00 0.00 C ATOM 50 CD LYS A 4 -2.202 3.088 -7.022 1.00 0.00 C ATOM 51 CE LYS A 4 -1.614 1.744 -7.457 1.00 0.00 C ATOM 52 NZ LYS A 4 -1.680 1.631 -8.941 1.00 0.00 N ATOM 0 H LYS A 4 -1.341 4.932 -4.159 1.00 0.00 H new ATOM 0 HA LYS A 4 0.344 3.597 -6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.832 5.567 -6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.534 6.103 -7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.045 4.725 -8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.556 3.827 -8.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.155 3.183 -5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.254 3.144 -7.302 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.580 1.661 -7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.166 0.926 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.780 0.631 -9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.498 2.167 -9.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.808 2.016 -9.358 1.00 0.00 H new ATOM 66 N GLU A 5 1.504 5.987 -4.378 1.00 0.00 N ATOM 67 CA GLU A 5 2.657 6.850 -4.145 1.00 0.00 C ATOM 68 C GLU A 5 3.839 6.037 -3.628 1.00 0.00 C ATOM 69 O GLU A 5 4.795 6.590 -3.086 1.00 0.00 O ATOM 70 CB GLU A 5 2.298 7.935 -3.127 1.00 0.00 C ATOM 71 CG GLU A 5 1.051 8.685 -3.598 1.00 0.00 C ATOM 72 CD GLU A 5 1.125 10.144 -3.163 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.783 10.414 -2.172 1.00 0.00 O ATOM 74 OE2 GLU A 5 0.521 10.971 -3.827 1.00 0.00 O ATOM 0 H GLU A 5 0.905 5.847 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 5 2.937 7.315 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.118 7.486 -2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.130 8.629 -3.011 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.968 8.624 -4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.157 8.218 -3.183 1.00 0.00 H new ATOM 81 N CYS A 6 3.767 4.721 -3.802 1.00 0.00 N ATOM 82 CA CYS A 6 4.837 3.840 -3.346 1.00 0.00 C ATOM 83 C CYS A 6 4.903 2.586 -4.210 1.00 0.00 C ATOM 84 O CYS A 6 5.964 1.980 -4.360 1.00 0.00 O ATOM 85 CB CYS A 6 4.601 3.445 -1.887 1.00 0.00 C ATOM 86 SG CYS A 6 5.728 2.105 -1.435 1.00 0.00 S ATOM 0 H CYS A 6 2.986 4.244 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 6 5.783 4.375 -3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.761 4.304 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.568 3.128 -1.748 1.00 0.00 H new ATOM 91 N SER A 7 3.764 2.203 -4.777 1.00 0.00 N ATOM 92 CA SER A 7 3.706 1.020 -5.628 1.00 0.00 C ATOM 93 C SER A 7 4.926 0.958 -6.544 1.00 0.00 C ATOM 94 O SER A 7 5.542 1.981 -6.842 1.00 0.00 O ATOM 95 CB SER A 7 2.433 1.047 -6.474 1.00 0.00 C ATOM 96 OG SER A 7 2.422 -0.078 -7.343 1.00 0.00 O ATOM 0 H SER A 7 2.875 2.690 -4.664 1.00 0.00 H new ATOM 0 HA SER A 7 3.699 0.137 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.554 1.032 -5.830 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.387 1.969 -7.054 1.00 0.00 H new ATOM 0 HG SER A 7 1.837 -0.772 -6.973 1.00 0.00 H new ATOM 102 N GLY A 8 5.267 -0.248 -6.985 1.00 0.00 N ATOM 103 CA GLY A 8 6.415 -0.431 -7.866 1.00 0.00 C ATOM 104 C GLY A 8 6.007 -0.282 -9.328 1.00 0.00 C ATOM 105 O GLY A 8 5.909 0.831 -9.844 1.00 0.00 O ATOM 0 H GLY A 8 4.770 -1.107 -6.749 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.186 0.301 -7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.849 -1.417 -7.704 1.00 0.00 H new ATOM 109 N SER A 9 5.773 -1.410 -9.990 1.00 0.00 N ATOM 110 CA SER A 9 5.376 -1.393 -11.394 1.00 0.00 C ATOM 111 C SER A 9 4.044 -2.112 -11.583 1.00 0.00 C ATOM 112 O SER A 9 3.375 -1.941 -12.602 1.00 0.00 O ATOM 113 CB SER A 9 6.449 -2.068 -12.248 1.00 0.00 C ATOM 114 OG SER A 9 6.577 -3.428 -11.851 1.00 0.00 O ATOM 0 H SER A 9 5.850 -2.341 -9.581 1.00 0.00 H new ATOM 0 HA SER A 9 5.263 -0.355 -11.708 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.182 -2.008 -13.303 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.402 -1.552 -12.131 1.00 0.00 H new ATOM 0 HG SER A 9 7.263 -3.865 -12.397 1.00 0.00 H new ATOM 120 N ARG A 10 3.666 -2.916 -10.594 1.00 0.00 N ATOM 121 CA ARG A 10 2.410 -3.655 -10.662 1.00 0.00 C ATOM 122 C ARG A 10 2.043 -4.212 -9.290 1.00 0.00 C ATOM 123 O ARG A 10 0.918 -4.667 -9.075 1.00 0.00 O ATOM 124 CB ARG A 10 2.532 -4.803 -11.666 1.00 0.00 C ATOM 125 CG ARG A 10 3.412 -5.905 -11.076 1.00 0.00 C ATOM 126 CD ARG A 10 3.905 -6.820 -12.198 1.00 0.00 C ATOM 127 NE ARG A 10 4.485 -8.036 -11.641 1.00 0.00 N ATOM 128 CZ ARG A 10 3.720 -8.972 -11.087 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.426 -8.810 -11.036 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.263 -10.051 -10.595 1.00 0.00 N ATOM 0 H ARG A 10 4.206 -3.072 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 10 1.625 -2.972 -10.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.545 -5.199 -11.903 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.962 -4.440 -12.599 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.260 -5.466 -10.551 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.848 -6.482 -10.343 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.077 -7.074 -12.860 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.647 -6.298 -12.802 1.00 0.00 H new ATOM 0 HE ARG A 10 5.495 -8.171 -11.677 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.002 -7.966 -11.421 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.839 -9.528 -10.611 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.274 -10.177 -10.635 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.676 -10.769 -10.170 1.00 0.00 H new ATOM 144 N ARG A 11 2.997 -4.173 -8.365 1.00 0.00 N ATOM 145 CA ARG A 11 2.759 -4.673 -7.017 1.00 0.00 C ATOM 146 C ARG A 11 2.511 -3.517 -6.053 1.00 0.00 C ATOM 147 O ARG A 11 3.118 -2.453 -6.175 1.00 0.00 O ATOM 148 CB ARG A 11 3.965 -5.486 -6.542 1.00 0.00 C ATOM 149 CG ARG A 11 3.556 -6.361 -5.355 1.00 0.00 C ATOM 150 CD ARG A 11 4.703 -6.422 -4.345 1.00 0.00 C ATOM 151 NE ARG A 11 5.982 -6.518 -5.040 1.00 0.00 N ATOM 152 CZ ARG A 11 6.419 -7.679 -5.517 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.701 -8.758 -5.367 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.568 -7.739 -6.135 1.00 0.00 N ATOM 0 H ARG A 11 3.935 -3.803 -8.523 1.00 0.00 H new ATOM 0 HA ARG A 11 1.875 -5.311 -7.036 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.340 -6.109 -7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.776 -4.818 -6.252 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.662 -5.955 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.307 -7.365 -5.699 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.689 -5.533 -3.714 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.573 -7.281 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 11 6.551 -5.680 -5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.804 -8.711 -4.884 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.037 -9.649 -5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.129 -6.895 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.904 -8.630 -6.501 1.00 0.00 H new ATOM 168 N THR A 12 1.615 -3.734 -5.095 1.00 0.00 N ATOM 169 CA THR A 12 1.300 -2.704 -4.112 1.00 0.00 C ATOM 170 C THR A 12 0.950 -3.336 -2.768 1.00 0.00 C ATOM 171 O THR A 12 1.169 -2.737 -1.715 1.00 0.00 O ATOM 172 CB THR A 12 0.122 -1.858 -4.602 1.00 0.00 C ATOM 173 OG1 THR A 12 0.423 -1.330 -5.887 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.127 -0.710 -3.622 1.00 0.00 C ATOM 0 H THR A 12 1.098 -4.606 -4.979 1.00 0.00 H new ATOM 0 HA THR A 12 2.176 -2.068 -3.985 1.00 0.00 H new ATOM 0 HB THR A 12 -0.771 -2.479 -4.664 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.331 -0.789 -6.203 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.966 -0.108 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.357 -1.116 -2.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.765 -0.087 -3.558 1.00 0.00 H new ATOM 182 N LYS A 13 0.405 -4.547 -2.813 1.00 0.00 N ATOM 183 CA LYS A 13 0.027 -5.248 -1.592 1.00 0.00 C ATOM 184 C LYS A 13 1.077 -5.041 -0.506 1.00 0.00 C ATOM 185 O LYS A 13 0.782 -5.146 0.684 1.00 0.00 O ATOM 186 CB LYS A 13 -0.128 -6.744 -1.876 1.00 0.00 C ATOM 187 CG LYS A 13 -1.154 -6.949 -2.992 1.00 0.00 C ATOM 188 CD LYS A 13 -1.240 -8.437 -3.341 1.00 0.00 C ATOM 189 CE LYS A 13 -2.636 -8.756 -3.876 1.00 0.00 C ATOM 190 NZ LYS A 13 -2.897 -7.946 -5.100 1.00 0.00 N ATOM 0 H LYS A 13 0.216 -5.060 -3.674 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.923 -4.843 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.832 -7.171 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.448 -7.265 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.130 -6.582 -2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.868 -6.374 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.487 -8.691 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.031 -9.041 -2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.715 -9.818 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.387 -8.538 -3.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.729 -8.324 -5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.074 -6.957 -4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.070 -7.991 -5.729 1.00 0.00 H new ATOM 204 N LYS A 14 2.303 -4.747 -0.925 1.00 0.00 N ATOM 205 CA LYS A 14 3.391 -4.531 0.021 1.00 0.00 C ATOM 206 C LYS A 14 3.206 -3.211 0.761 1.00 0.00 C ATOM 207 O LYS A 14 2.948 -3.192 1.964 1.00 0.00 O ATOM 208 CB LYS A 14 4.732 -4.520 -0.717 1.00 0.00 C ATOM 209 CG LYS A 14 5.873 -4.655 0.293 1.00 0.00 C ATOM 210 CD LYS A 14 7.192 -4.251 -0.369 1.00 0.00 C ATOM 211 CE LYS A 14 8.346 -5.007 0.290 1.00 0.00 C ATOM 212 NZ LYS A 14 9.642 -4.478 -0.222 1.00 0.00 N ATOM 0 H LYS A 14 2.567 -4.653 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 14 3.382 -5.345 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.770 -5.339 -1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.840 -3.594 -1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.681 -4.024 1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.934 -5.682 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.159 -4.474 -1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.345 -3.176 -0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.297 -4.895 1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.266 -6.073 0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.428 -4.992 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.687 -4.607 -1.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.717 -3.466 0.004 1.00 0.00 H new ATOM 226 N CYS A 15 3.337 -2.107 0.033 1.00 0.00 N ATOM 227 CA CYS A 15 3.184 -0.786 0.631 1.00 0.00 C ATOM 228 C CYS A 15 1.756 -0.585 1.129 1.00 0.00 C ATOM 229 O CYS A 15 1.530 0.067 2.149 1.00 0.00 O ATOM 230 CB CYS A 15 3.525 0.296 -0.396 1.00 0.00 C ATOM 231 SG CYS A 15 4.896 1.304 0.222 1.00 0.00 S ATOM 0 H CYS A 15 3.547 -2.100 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 15 3.866 -0.711 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.797 -0.163 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.653 0.923 -0.582 1.00 0.00 H new ATOM 236 N MET A 16 0.797 -1.149 0.402 1.00 0.00 N ATOM 237 CA MET A 16 -0.606 -1.022 0.778 1.00 0.00 C ATOM 238 C MET A 16 -0.824 -1.504 2.209 1.00 0.00 C ATOM 239 O MET A 16 -1.259 -0.741 3.071 1.00 0.00 O ATOM 240 CB MET A 16 -1.478 -1.841 -0.176 1.00 0.00 C ATOM 241 CG MET A 16 -2.797 -1.105 -0.421 1.00 0.00 C ATOM 242 SD MET A 16 -3.903 -2.157 -1.393 1.00 0.00 S ATOM 243 CE MET A 16 -5.427 -1.773 -0.497 1.00 0.00 C ATOM 0 H MET A 16 0.964 -1.694 -0.444 1.00 0.00 H new ATOM 0 HA MET A 16 -0.886 0.030 0.715 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.956 -1.997 -1.120 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.672 -2.826 0.247 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.264 -0.848 0.530 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.611 -0.169 -0.948 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.266 -1.763 -1.193 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.600 -2.530 0.268 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.335 -0.795 -0.025 1.00 0.00 H new ATOM 253 N GLN A 17 -0.518 -2.774 2.453 1.00 0.00 N ATOM 254 CA GLN A 17 -0.690 -3.348 3.782 1.00 0.00 C ATOM 255 C GLN A 17 0.020 -2.500 4.830 1.00 0.00 C ATOM 256 O GLN A 17 -0.539 -2.206 5.887 1.00 0.00 O ATOM 257 CB GLN A 17 -0.134 -4.773 3.812 1.00 0.00 C ATOM 258 CG GLN A 17 -1.282 -5.775 3.678 1.00 0.00 C ATOM 259 CD GLN A 17 -2.108 -5.458 2.437 1.00 0.00 C ATOM 260 OE1 GLN A 17 -1.752 -5.865 1.331 1.00 0.00 O ATOM 261 NE2 GLN A 17 -3.198 -4.751 2.554 1.00 0.00 N ATOM 0 H GLN A 17 -0.153 -3.421 1.754 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.755 -3.369 4.012 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.580 -4.913 3.001 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.405 -4.944 4.744 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.886 -6.788 3.612 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.914 -5.737 4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.492 -4.415 3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.757 -4.535 1.728 1.00 0.00 H new ATOM 270 N LYS A 18 1.253 -2.110 4.530 1.00 0.00 N ATOM 271 CA LYS A 18 2.032 -1.295 5.456 1.00 0.00 C ATOM 272 C LYS A 18 1.342 0.040 5.708 1.00 0.00 C ATOM 273 O LYS A 18 1.244 0.495 6.847 1.00 0.00 O ATOM 274 CB LYS A 18 3.431 -1.049 4.885 1.00 0.00 C ATOM 275 CG LYS A 18 4.399 -2.100 5.434 1.00 0.00 C ATOM 276 CD LYS A 18 3.847 -3.499 5.155 1.00 0.00 C ATOM 277 CE LYS A 18 5.006 -4.466 4.907 1.00 0.00 C ATOM 278 NZ LYS A 18 5.952 -4.411 6.057 1.00 0.00 N ATOM 0 H LYS A 18 1.733 -2.342 3.660 1.00 0.00 H new ATOM 0 HA LYS A 18 2.114 -1.832 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.405 -1.097 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.774 -0.049 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.379 -1.985 4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.536 -1.959 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.249 -3.841 6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.188 -3.475 4.287 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.627 -5.480 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.523 -4.203 3.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.535 -5.272 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.567 -3.578 5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.415 -4.345 6.945 1.00 0.00 H new ATOM 292 N CYS A 19 0.864 0.664 4.636 1.00 0.00 N ATOM 293 CA CYS A 19 0.187 1.950 4.753 1.00 0.00 C ATOM 294 C CYS A 19 -1.207 1.773 5.344 1.00 0.00 C ATOM 295 O CYS A 19 -1.784 2.711 5.894 1.00 0.00 O ATOM 296 CB CYS A 19 0.078 2.610 3.376 1.00 0.00 C ATOM 297 SG CYS A 19 -1.051 4.022 3.471 1.00 0.00 S ATOM 0 H CYS A 19 0.932 0.304 3.684 1.00 0.00 H new ATOM 0 HA CYS A 19 0.772 2.586 5.417 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.061 2.939 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.285 1.889 2.643 1.00 0.00 H new ATOM 302 N ASN A 20 -1.743 0.562 5.228 1.00 0.00 N ATOM 303 CA ASN A 20 -3.074 0.273 5.751 1.00 0.00 C ATOM 304 C ASN A 20 -3.036 0.132 7.268 1.00 0.00 C ATOM 305 O ASN A 20 -3.921 0.620 7.970 1.00 0.00 O ATOM 306 CB ASN A 20 -3.611 -1.017 5.128 1.00 0.00 C ATOM 307 CG ASN A 20 -3.832 -0.822 3.632 1.00 0.00 C ATOM 308 OD1 ASN A 20 -3.508 0.234 3.088 1.00 0.00 O ATOM 309 ND2 ASN A 20 -4.366 -1.784 2.931 1.00 0.00 N ATOM 0 H ASN A 20 -1.281 -0.229 4.780 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.733 1.102 5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.907 -1.832 5.297 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.548 -1.300 5.608 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.516 -1.662 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.633 -2.658 3.384 1.00 0.00 H new ATOM 316 N ARG A 21 -2.004 -0.538 7.769 1.00 0.00 N ATOM 317 CA ARG A 21 -1.859 -0.736 9.207 1.00 0.00 C ATOM 318 C ARG A 21 -1.454 0.569 9.888 1.00 0.00 C ATOM 319 O ARG A 21 -1.944 0.892 10.970 1.00 0.00 O ATOM 320 CB ARG A 21 -0.801 -1.806 9.483 1.00 0.00 C ATOM 321 CG ARG A 21 -1.488 -3.149 9.736 1.00 0.00 C ATOM 322 CD ARG A 21 -2.111 -3.149 11.133 1.00 0.00 C ATOM 323 NE ARG A 21 -3.497 -3.599 11.067 1.00 0.00 N ATOM 324 CZ ARG A 21 -4.277 -3.579 12.144 1.00 0.00 C ATOM 325 NH1 ARG A 21 -3.806 -3.153 13.284 1.00 0.00 N ATOM 326 NH2 ARG A 21 -5.514 -3.986 12.061 1.00 0.00 N ATOM 0 H ARG A 21 -1.260 -0.951 7.206 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.818 -1.062 9.609 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.121 -1.887 8.635 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.200 -1.524 10.348 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.257 -3.323 8.983 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.766 -3.961 9.648 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.540 -3.802 11.794 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.066 -2.147 11.559 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.874 -3.934 10.181 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.839 -2.835 13.349 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.405 -3.138 14.110 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.883 -4.319 11.170 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.112 -3.971 12.887 1.00 0.00 H new ATOM 340 N GLU A 22 -0.559 1.312 9.247 1.00 0.00 N ATOM 341 CA GLU A 22 -0.094 2.579 9.801 1.00 0.00 C ATOM 342 C GLU A 22 -1.175 3.647 9.678 1.00 0.00 C ATOM 343 O GLU A 22 -0.988 4.785 10.109 1.00 0.00 O ATOM 344 CB GLU A 22 1.168 3.037 9.070 1.00 0.00 C ATOM 345 CG GLU A 22 2.392 2.783 9.952 1.00 0.00 C ATOM 346 CD GLU A 22 3.661 3.200 9.218 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.933 2.629 8.174 1.00 0.00 O ATOM 348 OE2 GLU A 22 4.342 4.085 9.708 1.00 0.00 O ATOM 0 H GLU A 22 -0.143 1.062 8.350 1.00 0.00 H new ATOM 0 HA GLU A 22 0.133 2.431 10.857 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.269 2.500 8.127 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.096 4.097 8.827 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.301 3.342 10.884 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.446 1.727 10.217 1.00 0.00 H new ATOM 355 N HIS A 23 -2.304 3.274 9.085 1.00 0.00 N ATOM 356 CA HIS A 23 -3.410 4.208 8.914 1.00 0.00 C ATOM 357 C HIS A 23 -4.217 4.323 10.204 1.00 0.00 C ATOM 358 O HIS A 23 -5.111 5.161 10.316 1.00 0.00 O ATOM 359 CB HIS A 23 -4.324 3.736 7.781 1.00 0.00 C ATOM 360 CG HIS A 23 -4.723 4.914 6.935 1.00 0.00 C ATOM 361 ND1 HIS A 23 -4.179 5.140 5.681 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.610 5.939 7.150 1.00 0.00 C ATOM 363 CE1 HIS A 23 -4.740 6.261 5.192 1.00 0.00 C ATOM 364 NE2 HIS A 23 -5.620 6.788 6.048 1.00 0.00 N ATOM 0 H HIS A 23 -2.477 2.338 8.717 1.00 0.00 H new ATOM 0 HA HIS A 23 -2.999 5.186 8.665 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.810 2.993 7.170 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.210 3.253 8.192 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.209 6.067 8.039 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.507 6.683 4.226 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.179 7.632 5.921 1.00 0.00 H new ATOM 373 N GLY A 24 -3.893 3.477 11.176 1.00 0.00 N ATOM 374 CA GLY A 24 -4.597 3.490 12.454 1.00 0.00 C ATOM 375 C GLY A 24 -4.073 4.605 13.353 1.00 0.00 C ATOM 376 O GLY A 24 -4.313 4.606 14.560 1.00 0.00 O ATOM 0 H GLY A 24 -3.153 2.778 11.105 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.665 3.626 12.284 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.474 2.528 12.951 1.00 0.00 H new ATOM 380 N HIS A 25 -3.357 5.552 12.756 1.00 0.00 N ATOM 381 CA HIS A 25 -2.807 6.670 13.513 1.00 0.00 C ATOM 382 C HIS A 25 -3.919 7.619 13.951 1.00 0.00 C ATOM 383 O HIS A 25 -4.941 7.738 13.275 1.00 0.00 O ATOM 384 CB HIS A 25 -1.791 7.430 12.659 1.00 0.00 C ATOM 385 CG HIS A 25 -0.407 6.926 12.959 1.00 0.00 C ATOM 386 ND1 HIS A 25 -0.151 5.595 13.251 1.00 0.00 N ATOM 387 CD2 HIS A 25 0.809 7.561 13.016 1.00 0.00 C ATOM 388 CE1 HIS A 25 1.170 5.473 13.469 1.00 0.00 C ATOM 389 NE2 HIS A 25 1.803 6.642 13.338 1.00 0.00 N ATOM 0 H HIS A 25 -3.145 5.568 11.758 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.312 6.275 14.400 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.017 7.296 11.601 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.853 8.498 12.866 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.970 8.614 12.838 1.00 0.00 H new ATOM 0 HE1 HIS A 25 1.660 4.543 13.719 1.00 0.00 H new ATOM 0 HE2 HIS A 25 2.801 6.822 13.450 1.00 0.00 H new HETATM 398 N NH2 A 26 -3.777 8.310 15.049 1.00 0.00 N TER 401 NH2 A 26