USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 243 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 GLY N :NH3+ -123:sc= 0.0953 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.020 -6.852 4.454 1.00 0.00 N ATOM 2 CA GLY A 1 8.942 -6.256 3.633 1.00 0.00 C ATOM 3 C GLY A 1 8.007 -7.313 3.060 1.00 0.00 C ATOM 4 O GLY A 1 8.102 -8.492 3.405 1.00 0.00 O ATOM 0 H1 GLY A 1 9.993 -6.446 5.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.884 -7.881 4.511 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.942 -6.648 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.368 -5.557 4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.383 -5.682 2.818 1.00 0.00 H new ATOM 10 N LEU A 2 7.091 -6.896 2.177 1.00 0.00 N ATOM 11 CA LEU A 2 6.106 -7.752 1.492 1.00 0.00 C ATOM 12 C LEU A 2 6.026 -7.419 -0.016 1.00 0.00 C ATOM 13 O LEU A 2 6.222 -6.253 -0.386 1.00 0.00 O ATOM 14 CB LEU A 2 4.720 -7.573 2.151 1.00 0.00 C ATOM 15 CG LEU A 2 4.576 -8.160 3.567 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.239 -7.731 4.174 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.626 -9.690 3.564 1.00 0.00 C ATOM 0 H LEU A 2 7.010 -5.916 1.908 1.00 0.00 H new ATOM 0 HA LEU A 2 6.425 -8.790 1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.493 -6.508 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.970 -8.033 1.508 1.00 0.00 H new ATOM 0 HG LEU A 2 5.413 -7.782 4.154 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.143 -8.150 5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.197 -6.643 4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.423 -8.094 3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.521 -10.059 4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.813 -10.079 2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.580 -10.022 3.155 1.00 0.00 H new ATOM 29 N PRO A 3 5.690 -8.389 -0.895 1.00 0.00 N ATOM 30 CA PRO A 3 5.425 -8.114 -2.308 1.00 0.00 C ATOM 31 C PRO A 3 4.215 -7.185 -2.457 1.00 0.00 C ATOM 32 O PRO A 3 3.259 -7.277 -1.685 1.00 0.00 O ATOM 33 CB PRO A 3 5.183 -9.470 -2.983 1.00 0.00 C ATOM 34 CG PRO A 3 5.731 -10.490 -1.986 1.00 0.00 C ATOM 35 CD PRO A 3 5.514 -9.811 -0.636 1.00 0.00 C ATOM 0 HA PRO A 3 6.265 -7.603 -2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.123 -9.634 -3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.697 -9.535 -3.942 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.200 -11.440 -2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.785 -10.702 -2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.518 -10.020 -0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.229 -10.168 0.105 1.00 0.00 H new ATOM 43 N ARG A 4 4.225 -6.291 -3.452 1.00 0.00 N ATOM 44 CA ARG A 4 3.257 -5.176 -3.526 1.00 0.00 C ATOM 45 C ARG A 4 1.803 -5.623 -3.721 1.00 0.00 C ATOM 46 O ARG A 4 0.900 -4.961 -3.214 1.00 0.00 O ATOM 47 CB ARG A 4 3.699 -4.146 -4.582 1.00 0.00 C ATOM 48 CG ARG A 4 5.125 -3.597 -4.374 1.00 0.00 C ATOM 49 CD ARG A 4 5.364 -3.023 -2.968 1.00 0.00 C ATOM 50 NE ARG A 4 6.711 -2.428 -2.857 1.00 0.00 N ATOM 51 CZ ARG A 4 7.769 -2.913 -2.228 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.758 -4.027 -1.549 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.898 -2.265 -2.274 1.00 0.00 N ATOM 0 H ARG A 4 4.893 -6.313 -4.223 1.00 0.00 H new ATOM 0 HA ARG A 4 3.265 -4.693 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.639 -4.606 -5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.997 -3.312 -4.576 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.843 -4.396 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.317 -2.819 -5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.610 -2.267 -2.748 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.250 -3.813 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 4 6.842 -1.531 -3.324 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.900 -4.575 -1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.607 -4.350 -1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.963 -1.389 -2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.718 -2.633 -1.791 1.00 0.00 H new ATOM 67 N LYS A 5 1.574 -6.785 -4.344 1.00 0.00 N ATOM 68 CA LYS A 5 0.251 -7.434 -4.449 1.00 0.00 C ATOM 69 C LYS A 5 -0.333 -7.799 -3.073 1.00 0.00 C ATOM 70 O LYS A 5 -1.516 -7.565 -2.828 1.00 0.00 O ATOM 71 CB LYS A 5 0.385 -8.662 -5.371 1.00 0.00 C ATOM 72 CG LYS A 5 -0.964 -9.346 -5.659 1.00 0.00 C ATOM 73 CD LYS A 5 -0.827 -10.591 -6.554 1.00 0.00 C ATOM 74 CE LYS A 5 -0.285 -10.320 -7.968 1.00 0.00 C ATOM 75 NZ LYS A 5 -1.233 -9.529 -8.800 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.316 -7.316 -4.801 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.461 -6.732 -4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.839 -8.355 -6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.061 -9.383 -4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.429 -9.633 -4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.632 -8.631 -6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.168 -11.305 -6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.804 -11.067 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.662 -9.785 -7.894 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.078 -11.269 -8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.821 -9.374 -9.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.129 -10.049 -8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.412 -8.611 -8.345 1.00 0.00 H new ATOM 89 N ILE A 6 0.499 -8.313 -2.162 1.00 0.00 N ATOM 90 CA ILE A 6 0.116 -8.655 -0.782 1.00 0.00 C ATOM 91 C ILE A 6 0.033 -7.378 0.067 1.00 0.00 C ATOM 92 O ILE A 6 -0.959 -7.158 0.762 1.00 0.00 O ATOM 93 CB ILE A 6 1.095 -9.695 -0.177 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.949 -11.115 -0.774 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.880 -9.835 1.342 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.362 -11.282 -2.240 1.00 0.00 C ATOM 0 H ILE A 6 1.479 -8.508 -2.364 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.871 -9.118 -0.789 1.00 0.00 H new ATOM 0 HB ILE A 6 2.085 -9.308 -0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.543 -11.802 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.092 -11.422 -0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.578 -10.570 1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.051 -8.872 1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.142 -10.162 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.215 -12.318 -2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.753 -10.630 -2.866 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.413 -11.016 -2.355 1.00 0.00 H new ATOM 108 N LEU A 7 1.040 -6.503 -0.020 1.00 0.00 N ATOM 109 CA LEU A 7 1.112 -5.261 0.757 1.00 0.00 C ATOM 110 C LEU A 7 -0.069 -4.320 0.462 1.00 0.00 C ATOM 111 O LEU A 7 -0.554 -3.643 1.364 1.00 0.00 O ATOM 112 CB LEU A 7 2.470 -4.591 0.474 1.00 0.00 C ATOM 113 CG LEU A 7 2.789 -3.347 1.327 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.749 -3.620 2.831 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.194 -2.852 0.978 1.00 0.00 C ATOM 0 H LEU A 7 1.838 -6.639 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 7 1.036 -5.495 1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.258 -5.328 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.503 -4.307 -0.578 1.00 0.00 H new ATOM 0 HG LEU A 7 2.022 -2.606 1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.982 -2.704 3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.754 -3.964 3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.482 -4.387 3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.429 -1.972 1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.919 -3.638 1.188 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.236 -2.593 -0.080 1.00 0.00 H new ATOM 127 N CYS A 8 -0.596 -4.332 -0.765 1.00 0.00 N ATOM 128 CA CYS A 8 -1.784 -3.561 -1.135 1.00 0.00 C ATOM 129 C CYS A 8 -3.069 -4.035 -0.428 1.00 0.00 C ATOM 130 O CYS A 8 -3.944 -3.219 -0.133 1.00 0.00 O ATOM 131 CB CYS A 8 -1.948 -3.597 -2.656 1.00 0.00 C ATOM 132 SG CYS A 8 -3.272 -2.513 -3.240 1.00 0.00 S ATOM 0 H CYS A 8 -0.208 -4.880 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.630 -2.536 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.009 -3.303 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.156 -4.620 -2.971 1.00 0.00 H new ATOM 137 N ALA A 9 -3.180 -5.324 -0.087 1.00 0.00 N ATOM 138 CA ALA A 9 -4.332 -5.838 0.661 1.00 0.00 C ATOM 139 C ALA A 9 -4.342 -5.307 2.106 1.00 0.00 C ATOM 140 O ALA A 9 -5.406 -5.040 2.665 1.00 0.00 O ATOM 141 CB ALA A 9 -4.325 -7.370 0.609 1.00 0.00 C ATOM 0 H ALA A 9 -2.483 -6.032 -0.318 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.252 -5.481 0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.180 -7.757 1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.387 -7.699 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.404 -7.745 1.054 1.00 0.00 H new ATOM 147 N ILE A 10 -3.156 -5.073 2.679 1.00 0.00 N ATOM 148 CA ILE A 10 -2.974 -4.367 3.955 1.00 0.00 C ATOM 149 C ILE A 10 -3.261 -2.870 3.771 1.00 0.00 C ATOM 150 O ILE A 10 -4.040 -2.289 4.526 1.00 0.00 O ATOM 151 CB ILE A 10 -1.545 -4.595 4.505 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.096 -6.077 4.473 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.421 -4.004 5.921 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.944 -7.044 5.308 1.00 0.00 C ATOM 0 H ILE A 10 -2.276 -5.375 2.261 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.679 -4.767 4.684 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.864 -4.070 3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.102 -6.418 3.438 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.065 -6.133 4.821 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.412 -4.170 6.298 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.624 -2.934 5.888 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.139 -4.489 6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.543 -8.053 5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.920 -6.739 6.354 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.973 -7.028 4.949 1.00 0.00 H new ATOM 166 N ALA A 11 -2.683 -2.255 2.734 1.00 0.00 N ATOM 167 CA ALA A 11 -2.778 -0.821 2.465 1.00 0.00 C ATOM 168 C ALA A 11 -4.233 -0.341 2.321 1.00 0.00 C ATOM 169 O ALA A 11 -4.613 0.669 2.916 1.00 0.00 O ATOM 170 CB ALA A 11 -1.956 -0.503 1.207 1.00 0.00 C ATOM 0 H ALA A 11 -2.123 -2.755 2.043 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.373 -0.279 3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.017 0.564 0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.915 -0.781 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.352 -1.066 0.362 1.00 0.00 H new ATOM 176 N LYS A 12 -5.067 -1.082 1.583 1.00 0.00 N ATOM 177 CA LYS A 12 -6.484 -0.745 1.355 1.00 0.00 C ATOM 178 C LYS A 12 -7.391 -1.090 2.545 1.00 0.00 C ATOM 179 O LYS A 12 -8.395 -0.409 2.755 1.00 0.00 O ATOM 180 CB LYS A 12 -6.964 -1.419 0.060 1.00 0.00 C ATOM 181 CG LYS A 12 -6.202 -0.877 -1.164 1.00 0.00 C ATOM 182 CD LYS A 12 -6.694 -1.444 -2.501 1.00 0.00 C ATOM 183 CE LYS A 12 -6.675 -2.980 -2.548 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.040 -3.488 -3.897 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.777 -1.944 1.120 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.555 0.338 1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.821 -2.497 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.033 -1.247 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.293 0.209 -1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.142 -1.106 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.709 -1.093 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.071 -1.054 -3.306 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.683 -3.341 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.370 -3.376 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.018 -4.528 -3.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.997 -3.163 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.361 -3.129 -4.598 1.00 0.00 H new ATOM 198 N LYS A 13 -7.020 -2.088 3.360 1.00 0.00 N ATOM 199 CA LYS A 13 -7.726 -2.457 4.605 1.00 0.00 C ATOM 200 C LYS A 13 -7.500 -1.434 5.727 1.00 0.00 C ATOM 201 O LYS A 13 -8.448 -1.074 6.427 1.00 0.00 O ATOM 202 CB LYS A 13 -7.301 -3.880 5.007 1.00 0.00 C ATOM 203 CG LYS A 13 -8.076 -4.429 6.217 1.00 0.00 C ATOM 204 CD LYS A 13 -7.652 -5.856 6.600 1.00 0.00 C ATOM 205 CE LYS A 13 -7.972 -6.879 5.500 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.653 -8.267 5.931 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.207 -2.675 3.173 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.801 -2.446 4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.446 -4.548 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.235 -3.882 5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.923 -3.768 7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.143 -4.420 5.994 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.582 -5.871 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.157 -6.147 7.521 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.028 -6.813 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.404 -6.637 4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.882 -8.930 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.640 -8.336 6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.214 -8.506 6.774 1.00 0.00 H new ATOM 220 N LYS A 14 -6.265 -0.938 5.878 1.00 0.00 N ATOM 221 CA LYS A 14 -5.876 0.065 6.896 1.00 0.00 C ATOM 222 C LYS A 14 -6.131 1.519 6.462 1.00 0.00 C ATOM 223 O LYS A 14 -6.204 2.400 7.318 1.00 0.00 O ATOM 224 CB LYS A 14 -4.404 -0.150 7.306 1.00 0.00 C ATOM 225 CG LYS A 14 -4.180 -1.226 8.385 1.00 0.00 C ATOM 226 CD LYS A 14 -4.636 -2.645 8.007 1.00 0.00 C ATOM 227 CE LYS A 14 -4.183 -3.699 9.030 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.847 -3.538 10.353 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.486 -1.225 5.286 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.521 -0.093 7.760 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.831 -0.421 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.001 0.796 7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.118 -1.257 8.628 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.706 -0.923 9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.723 -2.665 7.926 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.239 -2.902 7.025 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.397 -4.694 8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.103 -3.633 9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.506 -4.273 11.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.623 -2.600 10.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.877 -3.628 10.238 1.00 0.00 H new ATOM 242 N GLY A 15 -6.267 1.782 5.158 1.00 0.00 N ATOM 243 CA GLY A 15 -6.437 3.133 4.596 1.00 0.00 C ATOM 244 C GLY A 15 -5.105 3.866 4.381 1.00 0.00 C ATOM 245 O GLY A 15 -5.046 5.098 4.418 1.00 0.00 O ATOM 0 H GLY A 15 -6.262 1.050 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.963 3.061 3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.066 3.722 5.264 1.00 0.00 H new ATOM 249 N LYS A 16 -4.027 3.094 4.196 1.00 0.00 N ATOM 250 CA LYS A 16 -2.623 3.515 4.116 1.00 0.00 C ATOM 251 C LYS A 16 -2.063 3.619 2.688 1.00 0.00 C ATOM 252 O LYS A 16 -0.909 4.007 2.517 1.00 0.00 O ATOM 253 CB LYS A 16 -1.801 2.520 4.949 1.00 0.00 C ATOM 254 CG LYS A 16 -1.921 2.779 6.460 1.00 0.00 C ATOM 255 CD LYS A 16 -1.119 1.765 7.292 1.00 0.00 C ATOM 256 CE LYS A 16 0.359 1.751 6.879 1.00 0.00 C ATOM 257 NZ LYS A 16 1.174 0.878 7.765 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.121 2.084 4.091 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.556 4.531 4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.134 1.505 4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.753 2.583 4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.570 3.787 6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.970 2.736 6.751 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.201 2.014 8.350 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.544 0.769 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.445 1.404 5.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.754 2.767 6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.166 0.896 7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.113 1.223 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.814 -0.097 7.719 1.00 0.00 H new ATOM 271 N CYS A 17 -2.839 3.260 1.665 1.00 0.00 N ATOM 272 CA CYS A 17 -2.399 3.287 0.271 1.00 0.00 C ATOM 273 C CYS A 17 -2.335 4.724 -0.275 1.00 0.00 C ATOM 274 O CYS A 17 -3.358 5.396 -0.433 1.00 0.00 O ATOM 275 CB CYS A 17 -3.306 2.404 -0.589 1.00 0.00 C ATOM 276 SG CYS A 17 -2.543 2.014 -2.176 1.00 0.00 S ATOM 0 H CYS A 17 -3.800 2.939 1.783 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.387 2.885 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.528 1.480 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.256 2.912 -0.756 1.00 0.00 H new ATOM 281 N LYS A 18 -1.116 5.182 -0.566 1.00 0.00 N ATOM 282 CA LYS A 18 -0.783 6.512 -1.109 1.00 0.00 C ATOM 283 C LYS A 18 0.552 6.465 -1.860 1.00 0.00 C ATOM 284 O LYS A 18 1.285 5.478 -1.754 1.00 0.00 O ATOM 285 CB LYS A 18 -0.775 7.563 0.025 1.00 0.00 C ATOM 286 CG LYS A 18 0.132 7.203 1.213 1.00 0.00 C ATOM 287 CD LYS A 18 0.173 8.337 2.244 1.00 0.00 C ATOM 288 CE LYS A 18 1.060 7.936 3.430 1.00 0.00 C ATOM 289 NZ LYS A 18 1.126 9.013 4.453 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.285 4.608 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.547 6.809 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.454 8.521 -0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.794 7.697 0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.230 6.290 1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.141 6.997 0.854 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.558 9.246 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.836 8.560 2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.671 7.025 3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.065 7.710 3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.734 8.708 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.521 9.875 4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.170 9.211 4.811 1.00 0.00 H new ATOM 303 N GLY A 19 0.863 7.512 -2.625 1.00 0.00 N ATOM 304 CA GLY A 19 2.142 7.651 -3.332 1.00 0.00 C ATOM 305 C GLY A 19 2.445 6.453 -4.252 1.00 0.00 C ATOM 306 O GLY A 19 1.577 6.076 -5.049 1.00 0.00 O ATOM 0 H GLY A 19 0.229 8.297 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.127 8.565 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.946 7.757 -2.603 1.00 0.00 H new ATOM 310 N PRO A 20 3.629 5.813 -4.146 1.00 0.00 N ATOM 311 CA PRO A 20 3.995 4.666 -4.974 1.00 0.00 C ATOM 312 C PRO A 20 3.002 3.501 -4.885 1.00 0.00 C ATOM 313 O PRO A 20 2.630 2.951 -5.916 1.00 0.00 O ATOM 314 CB PRO A 20 5.396 4.244 -4.514 1.00 0.00 C ATOM 315 CG PRO A 20 5.980 5.537 -3.951 1.00 0.00 C ATOM 316 CD PRO A 20 4.761 6.195 -3.311 1.00 0.00 C ATOM 0 HA PRO A 20 3.978 4.950 -6.026 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.353 3.459 -3.759 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.993 3.859 -5.341 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.767 5.344 -3.222 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.415 6.160 -4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.624 5.854 -2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.874 7.279 -3.274 1.00 0.00 H new ATOM 324 N LEU A 21 2.501 3.149 -3.694 1.00 0.00 N ATOM 325 CA LEU A 21 1.592 1.999 -3.528 1.00 0.00 C ATOM 326 C LEU A 21 0.268 2.213 -4.291 1.00 0.00 C ATOM 327 O LEU A 21 -0.239 1.312 -4.962 1.00 0.00 O ATOM 328 CB LEU A 21 1.349 1.754 -2.018 1.00 0.00 C ATOM 329 CG LEU A 21 1.241 0.282 -1.568 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.295 -0.584 -2.401 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.609 -0.397 -1.581 1.00 0.00 C ATOM 0 H LEU A 21 2.709 3.644 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 21 2.057 1.112 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.161 2.222 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.430 2.266 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 21 0.828 0.350 -0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.289 -1.600 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.712 -0.170 -2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.634 -0.600 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.504 -1.433 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.019 -0.370 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.282 0.127 -0.902 1.00 0.00 H new ATOM 343 N LYS A 22 -0.243 3.450 -4.259 1.00 0.00 N ATOM 344 CA LYS A 22 -1.448 3.882 -4.989 1.00 0.00 C ATOM 345 C LYS A 22 -1.221 3.865 -6.502 1.00 0.00 C ATOM 346 O LYS A 22 -2.102 3.416 -7.229 1.00 0.00 O ATOM 347 CB LYS A 22 -1.881 5.261 -4.462 1.00 0.00 C ATOM 348 CG LYS A 22 -3.132 5.808 -5.168 1.00 0.00 C ATOM 349 CD LYS A 22 -3.651 7.070 -4.465 1.00 0.00 C ATOM 350 CE LYS A 22 -4.901 7.591 -5.185 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.448 8.807 -4.527 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.179 4.200 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.261 3.179 -4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.076 5.190 -3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.060 5.967 -4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.897 6.037 -6.207 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.911 5.046 -5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.886 6.847 -3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.877 7.838 -4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.655 7.818 -6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.663 6.812 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.292 9.130 -5.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.706 8.584 -3.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.729 9.559 -4.534 1.00 0.00 H new ATOM 365 N LEU A 23 -0.040 4.266 -6.978 1.00 0.00 N ATOM 366 CA LEU A 23 0.340 4.195 -8.396 1.00 0.00 C ATOM 367 C LEU A 23 0.507 2.742 -8.893 1.00 0.00 C ATOM 368 O LEU A 23 0.114 2.421 -10.015 1.00 0.00 O ATOM 369 CB LEU A 23 1.623 5.030 -8.583 1.00 0.00 C ATOM 370 CG LEU A 23 2.141 5.124 -10.032 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.140 5.798 -10.972 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.437 5.935 -10.054 1.00 0.00 C ATOM 0 H LEU A 23 0.692 4.655 -6.383 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.461 4.607 -9.009 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.437 6.039 -8.215 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.409 4.603 -7.960 1.00 0.00 H new ATOM 0 HG LEU A 23 2.301 4.104 -10.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.556 5.838 -11.979 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.212 5.227 -10.985 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.938 6.811 -10.623 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.806 6.003 -11.077 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.246 6.937 -9.669 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.184 5.444 -9.431 1.00 0.00 H new ATOM 384 N VAL A 24 1.047 1.854 -8.052 1.00 0.00 N ATOM 385 CA VAL A 24 1.298 0.429 -8.352 1.00 0.00 C ATOM 386 C VAL A 24 0.004 -0.394 -8.398 1.00 0.00 C ATOM 387 O VAL A 24 -0.147 -1.257 -9.264 1.00 0.00 O ATOM 388 CB VAL A 24 2.271 -0.153 -7.300 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.427 -1.679 -7.351 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.673 0.439 -7.472 1.00 0.00 C ATOM 0 H VAL A 24 1.334 2.111 -7.108 1.00 0.00 H new ATOM 0 HA VAL A 24 1.745 0.369 -9.344 1.00 0.00 H new ATOM 0 HB VAL A 24 1.822 0.115 -6.344 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.127 -1.999 -6.579 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.459 -2.150 -7.181 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.806 -1.973 -8.330 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.341 0.016 -6.722 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.048 0.202 -8.467 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.629 1.521 -7.349 1.00 0.00 H new ATOM 400 N CYS A 25 -0.928 -0.133 -7.478 1.00 0.00 N ATOM 401 CA CYS A 25 -2.100 -0.982 -7.223 1.00 0.00 C ATOM 402 C CYS A 25 -3.439 -0.349 -7.660 1.00 0.00 C ATOM 403 O CYS A 25 -4.468 -1.028 -7.716 1.00 0.00 O ATOM 404 CB CYS A 25 -2.094 -1.323 -5.730 1.00 0.00 C ATOM 405 SG CYS A 25 -3.211 -2.667 -5.257 1.00 0.00 S ATOM 0 H CYS A 25 -0.891 0.690 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.023 -1.882 -7.833 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.079 -1.592 -5.437 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.363 -0.430 -5.166 1.00 0.00 H new ATOM 410 N LYS A 26 -3.426 0.950 -7.977 1.00 0.00 N ATOM 411 CA LYS A 26 -4.592 1.790 -8.301 1.00 0.00 C ATOM 412 C LYS A 26 -5.655 1.793 -7.190 1.00 0.00 C ATOM 413 O LYS A 26 -6.804 1.384 -7.377 1.00 0.00 O ATOM 414 CB LYS A 26 -5.082 1.509 -9.737 1.00 0.00 C ATOM 415 CG LYS A 26 -5.321 2.819 -10.498 1.00 0.00 C ATOM 416 CD LYS A 26 -6.522 3.623 -9.972 1.00 0.00 C ATOM 417 CE LYS A 26 -6.603 4.969 -10.698 1.00 0.00 C ATOM 418 NZ LYS A 26 -7.793 5.750 -10.270 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.553 1.477 -8.018 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.289 2.837 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.344 0.905 -10.266 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.004 0.929 -9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.425 3.436 -10.434 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.478 2.594 -11.553 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.443 3.061 -10.125 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.422 3.784 -8.899 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.699 5.545 -10.500 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.645 4.801 -11.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.816 6.655 -10.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.657 5.211 -10.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.740 5.931 -9.247 1.00 0.00 H new ATOM 432 N CYS A 27 -5.224 2.261 -6.016 1.00 0.00 N ATOM 433 CA CYS A 27 -6.040 2.412 -4.805 1.00 0.00 C ATOM 434 C CYS A 27 -7.066 3.565 -4.915 1.00 0.00 C ATOM 435 O CYS A 27 -6.770 4.589 -5.575 1.00 0.00 O ATOM 436 CB CYS A 27 -5.114 2.568 -3.588 1.00 0.00 C ATOM 437 SG CYS A 27 -4.026 1.161 -3.261 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.166 3.440 -4.328 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.258 2.558 -5.876 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.640 1.511 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.499 3.456 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.728 2.745 -2.705 1.00 0.00 H new TER 443 CYS A 27