USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -63:sc= 0.0713 USER MOD Single : A 14 GLN : amide:sc= 0.27 X(o=0.27,f=0.012) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0328 USER MOD Single : A 24 HIS : no HD1:sc= -0.0913 X(o=-0.091,f=-0.3) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -128:sc= 0.0951 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.11 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.775 10.543 -1.850 1.00 0.00 N ATOM 2 CA LYS A 1 4.346 10.297 -2.203 1.00 0.00 C ATOM 3 C LYS A 1 3.900 8.925 -1.680 1.00 0.00 C ATOM 4 O LYS A 1 4.410 7.899 -2.087 1.00 0.00 O ATOM 5 CB LYS A 1 4.301 10.333 -3.734 1.00 0.00 C ATOM 6 CG LYS A 1 2.844 10.349 -4.204 1.00 0.00 C ATOM 7 CD LYS A 1 2.782 10.803 -5.665 1.00 0.00 C ATOM 8 CE LYS A 1 1.969 12.101 -5.768 1.00 0.00 C ATOM 9 NZ LYS A 1 0.839 11.786 -6.689 1.00 0.00 N ATOM 0 H1 LYS A 1 6.066 11.475 -2.209 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.886 10.520 -0.816 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.370 9.806 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 1 3.678 11.036 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.822 11.216 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.816 9.464 -4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.407 9.355 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.257 11.021 -3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.789 10.962 -6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.325 10.026 -6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.604 12.415 -4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.578 12.917 -6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.241 12.629 -6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.216 11.498 -7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.271 11.011 -6.290 1.00 0.00 H new ATOM 25 N CYS A 2 2.947 8.905 -0.777 1.00 0.00 N ATOM 26 CA CYS A 2 2.462 7.603 -0.222 1.00 0.00 C ATOM 27 C CYS A 2 1.415 6.980 -1.155 1.00 0.00 C ATOM 28 O CYS A 2 0.929 7.618 -2.072 1.00 0.00 O ATOM 29 CB CYS A 2 1.830 7.955 1.132 1.00 0.00 C ATOM 30 SG CYS A 2 0.253 8.811 0.870 1.00 0.00 S ATOM 0 H CYS A 2 2.486 9.734 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 2 3.268 6.877 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.670 7.048 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.507 8.588 1.706 1.00 0.00 H new ATOM 35 N LEU A 3 1.064 5.741 -0.924 1.00 0.00 N ATOM 36 CA LEU A 3 0.043 5.073 -1.789 1.00 0.00 C ATOM 37 C LEU A 3 -1.363 5.545 -1.401 1.00 0.00 C ATOM 38 O LEU A 3 -1.614 5.848 -0.248 1.00 0.00 O ATOM 39 CB LEU A 3 0.192 3.573 -1.515 1.00 0.00 C ATOM 40 CG LEU A 3 1.543 3.082 -2.037 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.875 1.728 -1.401 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.475 2.930 -3.561 1.00 0.00 C ATOM 0 H LEU A 3 1.440 5.162 -0.173 1.00 0.00 H new ATOM 0 HA LEU A 3 0.186 5.307 -2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.113 3.380 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.616 3.024 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 3 2.318 3.803 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.838 1.378 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.922 1.837 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.101 1.005 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.437 2.580 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.701 2.208 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.239 3.894 -4.013 1.00 0.00 H new ATOM 54 N PRO A 4 -2.244 5.587 -2.374 1.00 0.00 N ATOM 55 CA PRO A 4 -3.637 6.020 -2.111 1.00 0.00 C ATOM 56 C PRO A 4 -4.380 4.939 -1.318 1.00 0.00 C ATOM 57 O PRO A 4 -3.989 3.786 -1.326 1.00 0.00 O ATOM 58 CB PRO A 4 -4.233 6.192 -3.504 1.00 0.00 C ATOM 59 CG PRO A 4 -3.416 5.308 -4.384 1.00 0.00 C ATOM 60 CD PRO A 4 -2.034 5.239 -3.786 1.00 0.00 C ATOM 0 HA PRO A 4 -3.703 6.933 -1.519 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.284 5.904 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.181 7.231 -3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.858 4.314 -4.447 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.377 5.705 -5.398 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.601 4.244 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.352 5.937 -4.273 1.00 0.00 H new ATOM 68 N PRO A 5 -5.422 5.350 -0.646 1.00 0.00 N ATOM 69 CA PRO A 5 -6.218 4.406 0.175 1.00 0.00 C ATOM 70 C PRO A 5 -7.083 3.506 -0.718 1.00 0.00 C ATOM 71 O PRO A 5 -7.985 3.970 -1.393 1.00 0.00 O ATOM 72 CB PRO A 5 -7.078 5.318 1.042 1.00 0.00 C ATOM 73 CG PRO A 5 -7.186 6.603 0.276 1.00 0.00 C ATOM 74 CD PRO A 5 -5.958 6.717 -0.591 1.00 0.00 C ATOM 0 HA PRO A 5 -5.601 3.729 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.061 4.881 1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.621 5.479 2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.089 6.611 -0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.255 7.451 0.957 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.207 7.087 -1.586 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.234 7.411 -0.165 1.00 0.00 H new ATOM 82 N GLY A 6 -6.808 2.225 -0.726 1.00 0.00 N ATOM 83 CA GLY A 6 -7.606 1.287 -1.570 1.00 0.00 C ATOM 84 C GLY A 6 -6.683 0.529 -2.534 1.00 0.00 C ATOM 85 O GLY A 6 -6.983 -0.578 -2.937 1.00 0.00 O ATOM 0 H GLY A 6 -6.063 1.789 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.141 0.580 -0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.357 1.841 -2.133 1.00 0.00 H new ATOM 89 N LYS A 7 -5.567 1.114 -2.909 1.00 0.00 N ATOM 90 CA LYS A 7 -4.628 0.424 -3.850 1.00 0.00 C ATOM 91 C LYS A 7 -4.191 -0.934 -3.273 1.00 0.00 C ATOM 92 O LYS A 7 -4.154 -1.110 -2.070 1.00 0.00 O ATOM 93 CB LYS A 7 -3.422 1.361 -3.980 1.00 0.00 C ATOM 94 CG LYS A 7 -3.318 1.863 -5.422 1.00 0.00 C ATOM 95 CD LYS A 7 -1.953 1.487 -6.000 1.00 0.00 C ATOM 96 CE LYS A 7 -1.815 2.082 -7.403 1.00 0.00 C ATOM 97 NZ LYS A 7 -0.963 1.118 -8.156 1.00 0.00 N ATOM 0 H LYS A 7 -5.267 2.040 -2.603 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.094 0.225 -4.815 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.528 2.204 -3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.509 0.836 -3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.113 1.427 -6.027 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.451 2.944 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.157 1.860 -5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.849 0.403 -6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.789 2.200 -7.878 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.355 3.070 -7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.826 1.462 -9.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.039 1.030 -7.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.429 0.188 -8.180 1.00 0.00 H new ATOM 111 N PRO A 8 -3.875 -1.852 -4.158 1.00 0.00 N ATOM 112 CA PRO A 8 -3.439 -3.207 -3.731 1.00 0.00 C ATOM 113 C PRO A 8 -2.047 -3.152 -3.089 1.00 0.00 C ATOM 114 O PRO A 8 -1.049 -2.952 -3.757 1.00 0.00 O ATOM 115 CB PRO A 8 -3.417 -4.004 -5.036 1.00 0.00 C ATOM 116 CG PRO A 8 -3.234 -2.981 -6.109 1.00 0.00 C ATOM 117 CD PRO A 8 -3.890 -1.716 -5.622 1.00 0.00 C ATOM 0 HA PRO A 8 -4.093 -3.651 -2.980 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.605 -4.731 -5.041 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.344 -4.560 -5.175 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.175 -2.815 -6.308 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.686 -3.316 -7.043 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.342 -0.831 -5.947 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.906 -1.620 -6.004 1.00 0.00 H new ATOM 125 N CYS A 9 -1.980 -3.327 -1.792 1.00 0.00 N ATOM 126 CA CYS A 9 -0.664 -3.288 -1.085 1.00 0.00 C ATOM 127 C CYS A 9 -0.037 -4.691 -1.056 1.00 0.00 C ATOM 128 O CYS A 9 -0.730 -5.688 -0.963 1.00 0.00 O ATOM 129 CB CYS A 9 -0.992 -2.805 0.331 1.00 0.00 C ATOM 130 SG CYS A 9 0.458 -2.992 1.397 1.00 0.00 S ATOM 0 H CYS A 9 -2.786 -3.496 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 9 0.056 -2.634 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.303 -1.761 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.827 -3.377 0.735 1.00 0.00 H new ATOM 135 N TYR A 10 1.268 -4.770 -1.135 1.00 0.00 N ATOM 136 CA TYR A 10 1.951 -6.102 -1.116 1.00 0.00 C ATOM 137 C TYR A 10 2.514 -6.400 0.279 1.00 0.00 C ATOM 138 O TYR A 10 2.773 -5.502 1.059 1.00 0.00 O ATOM 139 CB TYR A 10 3.082 -5.981 -2.139 1.00 0.00 C ATOM 140 CG TYR A 10 2.596 -6.463 -3.485 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.958 -5.572 -4.360 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.780 -7.798 -3.859 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.511 -6.019 -5.608 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.331 -8.245 -5.106 1.00 0.00 C ATOM 145 CZ TYR A 10 1.696 -7.355 -5.981 1.00 0.00 C ATOM 146 OH TYR A 10 1.254 -7.795 -7.211 1.00 0.00 O ATOM 0 H TYR A 10 1.892 -3.967 -1.212 1.00 0.00 H new ATOM 0 HA TYR A 10 1.267 -6.916 -1.356 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.414 -4.945 -2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.941 -6.570 -1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.812 -4.542 -4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.269 -8.485 -3.184 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.023 -5.333 -6.284 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.474 -9.276 -5.394 1.00 0.00 H new ATOM 0 HH TYR A 10 1.462 -8.747 -7.312 1.00 0.00 H new ATOM 156 N GLY A 11 2.701 -7.659 0.596 1.00 0.00 N ATOM 157 CA GLY A 11 3.241 -8.029 1.939 1.00 0.00 C ATOM 158 C GLY A 11 4.643 -8.631 1.790 1.00 0.00 C ATOM 159 O GLY A 11 4.863 -9.518 0.985 1.00 0.00 O ATOM 0 H GLY A 11 2.502 -8.447 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.280 -7.148 2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.577 -8.746 2.423 1.00 0.00 H new ATOM 163 N ALA A 12 5.587 -8.153 2.572 1.00 0.00 N ATOM 164 CA ALA A 12 6.993 -8.679 2.515 1.00 0.00 C ATOM 165 C ALA A 12 7.559 -8.612 1.084 1.00 0.00 C ATOM 166 O ALA A 12 8.373 -9.431 0.694 1.00 0.00 O ATOM 167 CB ALA A 12 6.900 -10.131 2.995 1.00 0.00 C ATOM 0 H ALA A 12 5.440 -7.411 3.256 1.00 0.00 H new ATOM 0 HA ALA A 12 7.667 -8.086 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.892 -10.583 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.505 -10.154 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.237 -10.690 2.335 1.00 0.00 H new ATOM 173 N THR A 13 7.145 -7.635 0.308 1.00 0.00 N ATOM 174 CA THR A 13 7.662 -7.499 -1.093 1.00 0.00 C ATOM 175 C THR A 13 7.118 -6.212 -1.725 1.00 0.00 C ATOM 176 O THR A 13 6.442 -6.233 -2.739 1.00 0.00 O ATOM 177 CB THR A 13 7.160 -8.744 -1.844 1.00 0.00 C ATOM 178 OG1 THR A 13 7.746 -8.783 -3.138 1.00 0.00 O ATOM 179 CG2 THR A 13 5.634 -8.701 -1.974 1.00 0.00 C ATOM 0 H THR A 13 6.469 -6.924 0.587 1.00 0.00 H new ATOM 0 HA THR A 13 8.749 -7.434 -1.129 1.00 0.00 H new ATOM 0 HB THR A 13 7.443 -9.636 -1.285 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.454 -8.002 -3.653 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.289 -9.587 -2.507 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.185 -8.677 -0.981 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.341 -7.808 -2.526 1.00 0.00 H new ATOM 187 N GLN A 14 7.411 -5.090 -1.129 1.00 0.00 N ATOM 188 CA GLN A 14 6.910 -3.795 -1.681 1.00 0.00 C ATOM 189 C GLN A 14 7.890 -2.655 -1.378 1.00 0.00 C ATOM 190 O GLN A 14 8.201 -2.376 -0.235 1.00 0.00 O ATOM 191 CB GLN A 14 5.561 -3.549 -0.986 1.00 0.00 C ATOM 192 CG GLN A 14 5.699 -3.727 0.531 1.00 0.00 C ATOM 193 CD GLN A 14 5.046 -2.544 1.248 1.00 0.00 C ATOM 194 OE1 GLN A 14 5.680 -1.536 1.484 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.793 -2.622 1.607 1.00 0.00 N ATOM 0 H GLN A 14 7.976 -5.011 -0.283 1.00 0.00 H new ATOM 0 HA GLN A 14 6.807 -3.834 -2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.208 -2.542 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.814 -4.242 -1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.228 -4.659 0.842 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.752 -3.795 0.805 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.258 -3.468 1.410 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.349 -1.837 2.084 1.00 0.00 H new ATOM 204 N LYS A 15 8.368 -1.981 -2.398 1.00 0.00 N ATOM 205 CA LYS A 15 9.318 -0.845 -2.173 1.00 0.00 C ATOM 206 C LYS A 15 8.551 0.483 -2.033 1.00 0.00 C ATOM 207 O LYS A 15 9.105 1.550 -2.223 1.00 0.00 O ATOM 208 CB LYS A 15 10.226 -0.824 -3.405 1.00 0.00 C ATOM 209 CG LYS A 15 11.348 -1.851 -3.230 1.00 0.00 C ATOM 210 CD LYS A 15 12.339 -1.737 -4.394 1.00 0.00 C ATOM 211 CE LYS A 15 13.546 -0.894 -3.962 1.00 0.00 C ATOM 212 NZ LYS A 15 14.741 -1.651 -4.438 1.00 0.00 N ATOM 0 H LYS A 15 8.142 -2.168 -3.375 1.00 0.00 H new ATOM 0 HA LYS A 15 9.891 -0.970 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.647 -1.051 -4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.648 0.172 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.863 -1.684 -2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.931 -2.857 -3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.668 -2.729 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.853 -1.279 -5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.509 0.102 -4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.568 -0.763 -2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.605 -1.134 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.754 -2.592 -3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.697 -1.754 -5.472 1.00 0.00 H new ATOM 226 N ILE A 16 7.288 0.418 -1.698 1.00 0.00 N ATOM 227 CA ILE A 16 6.476 1.659 -1.540 1.00 0.00 C ATOM 228 C ILE A 16 5.580 1.541 -0.292 1.00 0.00 C ATOM 229 O ILE A 16 4.763 0.644 -0.200 1.00 0.00 O ATOM 230 CB ILE A 16 5.650 1.752 -2.833 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.826 3.044 -2.832 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.710 0.546 -2.956 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.747 4.245 -3.062 1.00 0.00 C ATOM 0 H ILE A 16 6.781 -0.450 -1.526 1.00 0.00 H new ATOM 0 HA ILE A 16 7.082 2.554 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 16 6.334 1.756 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.066 3.002 -3.612 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.303 3.152 -1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.132 0.627 -3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.297 -0.372 -2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.032 0.525 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.157 5.162 -3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.491 4.291 -2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.250 4.139 -4.023 1.00 0.00 H new ATOM 245 N PRO A 17 5.777 2.445 0.639 1.00 0.00 N ATOM 246 CA PRO A 17 4.988 2.429 1.897 1.00 0.00 C ATOM 247 C PRO A 17 3.582 2.999 1.676 1.00 0.00 C ATOM 248 O PRO A 17 3.404 3.998 1.002 1.00 0.00 O ATOM 249 CB PRO A 17 5.789 3.328 2.834 1.00 0.00 C ATOM 250 CG PRO A 17 6.558 4.250 1.939 1.00 0.00 C ATOM 251 CD PRO A 17 6.741 3.555 0.611 1.00 0.00 C ATOM 0 HA PRO A 17 4.844 1.422 2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.131 3.886 3.501 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.459 2.742 3.463 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.022 5.190 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.525 4.493 2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.544 4.231 -0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.761 3.191 0.491 1.00 0.00 H new ATOM 259 N CYS A 18 2.586 2.378 2.258 1.00 0.00 N ATOM 260 CA CYS A 18 1.187 2.888 2.108 1.00 0.00 C ATOM 261 C CYS A 18 0.980 4.082 3.047 1.00 0.00 C ATOM 262 O CYS A 18 1.540 4.126 4.127 1.00 0.00 O ATOM 263 CB CYS A 18 0.285 1.712 2.513 1.00 0.00 C ATOM 264 SG CYS A 18 -1.355 2.319 2.981 1.00 0.00 S ATOM 0 H CYS A 18 2.681 1.539 2.831 1.00 0.00 H new ATOM 0 HA CYS A 18 0.967 3.227 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.198 1.008 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.732 1.170 3.346 1.00 0.00 H new ATOM 269 N CYS A 19 0.183 5.048 2.649 1.00 0.00 N ATOM 270 CA CYS A 19 -0.058 6.237 3.533 1.00 0.00 C ATOM 271 C CYS A 19 -0.481 5.761 4.929 1.00 0.00 C ATOM 272 O CYS A 19 0.089 6.160 5.927 1.00 0.00 O ATOM 273 CB CYS A 19 -1.180 7.031 2.860 1.00 0.00 C ATOM 274 SG CYS A 19 -0.660 8.755 2.672 1.00 0.00 S ATOM 0 H CYS A 19 -0.309 5.065 1.755 1.00 0.00 H new ATOM 0 HA CYS A 19 0.834 6.851 3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.412 6.601 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.090 6.976 3.458 1.00 0.00 H new ATOM 279 N GLY A 20 -1.453 4.887 4.997 1.00 0.00 N ATOM 280 CA GLY A 20 -1.895 4.351 6.316 1.00 0.00 C ATOM 281 C GLY A 20 -1.118 3.061 6.592 1.00 0.00 C ATOM 282 O GLY A 20 0.036 3.098 6.981 1.00 0.00 O ATOM 0 H GLY A 20 -1.960 4.521 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.712 5.081 7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.967 4.155 6.307 1.00 0.00 H new ATOM 286 N VAL A 21 -1.733 1.923 6.380 1.00 0.00 N ATOM 287 CA VAL A 21 -1.025 0.623 6.617 1.00 0.00 C ATOM 288 C VAL A 21 -1.474 -0.418 5.584 1.00 0.00 C ATOM 289 O VAL A 21 -2.326 -0.159 4.754 1.00 0.00 O ATOM 290 CB VAL A 21 -1.415 0.162 8.032 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.327 -0.762 8.586 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.573 1.363 8.975 1.00 0.00 C ATOM 0 H VAL A 21 -2.695 1.837 6.053 1.00 0.00 H new ATOM 0 HA VAL A 21 0.055 0.741 6.524 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.366 -0.367 7.970 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.603 -1.089 9.589 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.223 -1.631 7.937 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.620 -0.225 8.628 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.849 1.011 9.969 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.631 1.908 9.031 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.352 2.024 8.595 1.00 0.00 H new ATOM 302 N CYS A 22 -0.900 -1.590 5.634 1.00 0.00 N ATOM 303 CA CYS A 22 -1.279 -2.660 4.665 1.00 0.00 C ATOM 304 C CYS A 22 -2.303 -3.613 5.295 1.00 0.00 C ATOM 305 O CYS A 22 -1.995 -4.354 6.210 1.00 0.00 O ATOM 306 CB CYS A 22 0.029 -3.397 4.360 1.00 0.00 C ATOM 307 SG CYS A 22 -0.139 -4.311 2.807 1.00 0.00 S ATOM 0 H CYS A 22 -0.181 -1.854 6.308 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.740 -2.256 3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.851 -2.685 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.271 -4.082 5.173 1.00 0.00 H new ATOM 312 N SER A 23 -3.516 -3.607 4.798 1.00 0.00 N ATOM 313 CA SER A 23 -4.567 -4.517 5.345 1.00 0.00 C ATOM 314 C SER A 23 -4.622 -5.784 4.487 1.00 0.00 C ATOM 315 O SER A 23 -3.597 -6.302 4.085 1.00 0.00 O ATOM 316 CB SER A 23 -5.866 -3.711 5.250 1.00 0.00 C ATOM 317 OG SER A 23 -6.844 -4.285 6.109 1.00 0.00 O ATOM 0 H SER A 23 -3.823 -3.007 4.033 1.00 0.00 H new ATOM 0 HA SER A 23 -4.380 -4.836 6.370 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.684 -2.674 5.530 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.228 -3.705 4.222 1.00 0.00 H new ATOM 0 HG SER A 23 -7.675 -3.769 6.050 1.00 0.00 H new ATOM 323 N HIS A 24 -5.798 -6.282 4.190 1.00 0.00 N ATOM 324 CA HIS A 24 -5.901 -7.504 3.334 1.00 0.00 C ATOM 325 C HIS A 24 -5.475 -7.147 1.900 1.00 0.00 C ATOM 326 O HIS A 24 -6.299 -6.959 1.024 1.00 0.00 O ATOM 327 CB HIS A 24 -7.381 -7.912 3.382 1.00 0.00 C ATOM 328 CG HIS A 24 -7.525 -9.240 4.079 1.00 0.00 C ATOM 329 ND1 HIS A 24 -6.840 -9.544 5.246 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.277 -10.351 3.787 1.00 0.00 C ATOM 331 CE1 HIS A 24 -7.191 -10.791 5.608 1.00 0.00 C ATOM 332 NE2 HIS A 24 -8.064 -11.329 4.754 1.00 0.00 N ATOM 0 H HIS A 24 -6.689 -5.896 4.503 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.260 -8.317 3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.960 -7.152 3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.782 -7.977 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.934 -10.451 2.936 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.812 -11.296 6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.485 -12.257 4.800 1.00 0.00 H new ATOM 340 N ASN A 25 -4.185 -7.026 1.672 1.00 0.00 N ATOM 341 CA ASN A 25 -3.668 -6.648 0.318 1.00 0.00 C ATOM 342 C ASN A 25 -4.207 -5.264 -0.086 1.00 0.00 C ATOM 343 O ASN A 25 -4.485 -5.011 -1.243 1.00 0.00 O ATOM 344 CB ASN A 25 -4.173 -7.738 -0.636 1.00 0.00 C ATOM 345 CG ASN A 25 -3.024 -8.192 -1.539 1.00 0.00 C ATOM 346 OD1 ASN A 25 -2.806 -7.628 -2.592 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.273 -9.193 -1.166 1.00 0.00 N ATOM 0 H ASN A 25 -3.462 -7.175 2.376 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.580 -6.580 0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.560 -8.584 -0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.996 -7.356 -1.240 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.503 -9.501 -1.759 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.457 -9.666 -0.281 1.00 0.00 H new ATOM 354 N LYS A 26 -4.360 -4.370 0.869 1.00 0.00 N ATOM 355 CA LYS A 26 -4.887 -3.000 0.556 1.00 0.00 C ATOM 356 C LYS A 26 -4.100 -1.930 1.324 1.00 0.00 C ATOM 357 O LYS A 26 -3.397 -2.224 2.270 1.00 0.00 O ATOM 358 CB LYS A 26 -6.346 -3.001 1.037 1.00 0.00 C ATOM 359 CG LYS A 26 -7.104 -4.195 0.449 1.00 0.00 C ATOM 360 CD LYS A 26 -8.191 -3.699 -0.508 1.00 0.00 C ATOM 361 CE LYS A 26 -7.611 -3.568 -1.922 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.750 -3.114 -2.769 1.00 0.00 N ATOM 0 H LYS A 26 -4.142 -4.532 1.852 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.798 -2.775 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.376 -3.044 2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.833 -2.072 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.413 -4.851 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.552 -4.783 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.031 -4.394 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.575 -2.736 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.791 -2.850 -1.947 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.213 -4.519 -2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.840 -3.740 -3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.629 -3.144 -2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.577 -2.140 -3.091 1.00 0.00 H new ATOM 376 N CYS A 27 -4.239 -0.687 0.934 1.00 0.00 N ATOM 377 CA CYS A 27 -3.525 0.416 1.652 1.00 0.00 C ATOM 378 C CYS A 27 -4.549 1.289 2.383 1.00 0.00 C ATOM 379 O CYS A 27 -5.311 2.007 1.768 1.00 0.00 O ATOM 380 CB CYS A 27 -2.804 1.215 0.559 1.00 0.00 C ATOM 381 SG CYS A 27 -2.232 2.799 1.229 1.00 0.00 S ATOM 0 H CYS A 27 -4.817 -0.387 0.149 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.821 0.047 2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.957 0.644 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.476 1.387 -0.281 1.00 0.00 H new ATOM 386 N THR A 28 -4.577 1.226 3.689 1.00 0.00 N ATOM 387 CA THR A 28 -5.560 2.053 4.461 1.00 0.00 C ATOM 388 C THR A 28 -4.946 3.415 4.829 1.00 0.00 C ATOM 389 O THR A 28 -5.270 3.930 5.889 1.00 0.00 O ATOM 390 CB THR A 28 -5.886 1.225 5.713 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.679 0.800 6.338 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.718 0.005 5.313 1.00 0.00 C ATOM 393 OXT THR A 28 -4.171 3.928 4.036 1.00 0.00 O ATOM 0 H THR A 28 -3.964 0.640 4.256 1.00 0.00 H new ATOM 0 HA THR A 28 -6.459 2.272 3.886 1.00 0.00 H new ATOM 0 HB THR A 28 -6.453 1.837 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.892 0.274 7.137 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.950 -0.584 6.200 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.645 0.335 4.843 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.153 -0.606 4.610 1.00 0.00 H new TER 401 THR A 28