USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 5 GLN : amide:sc= 0.234 K(o=1.3,f=-4.6) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 160:sc= 1.04 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -165:sc= -0.0316 (180deg=-0.322) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.6 K(o=-0.6,f=-4.3!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0226 (180deg=-0.21) USER MOD Single : A 9 ASN : amide:sc= -0.744 K(o=-0.74,f=-1.9!) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.124 (180deg=-0.429) USER MOD Single : A 13 LYS NZ :NH3+ 132:sc= -0.0533 (180deg=-0.628) USER MOD Single : A 19 SER OG : rot 74:sc= 0.00177 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0444 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.947 6.958 3.684 1.00 0.00 N ATOM 2 CA LYS A 1 -18.261 6.820 2.384 1.00 0.00 C ATOM 3 C LYS A 1 -18.711 5.545 1.690 1.00 0.00 C ATOM 4 O LYS A 1 -18.745 4.475 2.299 1.00 0.00 O ATOM 5 CB LYS A 1 -16.744 6.809 2.584 1.00 0.00 C ATOM 6 CG LYS A 1 -16.209 8.075 3.230 1.00 0.00 C ATOM 7 CD LYS A 1 -14.706 8.005 3.436 1.00 0.00 C ATOM 8 CE LYS A 1 -14.182 9.266 4.103 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.715 9.207 4.338 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.837 7.932 4.033 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.958 6.744 3.567 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.530 6.296 4.369 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.522 7.672 1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.473 5.953 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.259 6.671 1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.451 8.934 2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.702 8.231 4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.461 7.138 4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.211 7.866 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.414 10.129 3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.695 9.413 5.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.401 10.087 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.494 8.399 4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.222 9.093 3.429 1.00 0.00 H new ATOM 25 N ILE A 2 -19.058 5.667 0.417 1.00 0.00 N ATOM 26 CA ILE A 2 -19.586 4.559 -0.348 1.00 0.00 C ATOM 27 C ILE A 2 -18.461 3.637 -0.803 1.00 0.00 C ATOM 28 O ILE A 2 -17.350 4.100 -1.068 1.00 0.00 O ATOM 29 CB ILE A 2 -20.372 5.072 -1.575 1.00 0.00 C ATOM 30 CG1 ILE A 2 -21.550 5.951 -1.137 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.858 3.912 -2.421 1.00 0.00 C ATOM 32 CD1 ILE A 2 -22.553 5.241 -0.249 1.00 0.00 C ATOM 0 H ILE A 2 -18.980 6.537 -0.109 1.00 0.00 H new ATOM 0 HA ILE A 2 -20.264 3.997 0.295 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.699 5.680 -2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.163 6.821 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.064 6.321 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.409 4.294 -3.280 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.003 3.331 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -21.512 3.275 -1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.355 5.930 0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.970 4.387 -0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.056 4.895 0.657 1.00 0.00 H new ATOM 44 N ASN A 3 -18.775 2.343 -0.882 1.00 0.00 N ATOM 45 CA ASN A 3 -17.832 1.299 -1.280 1.00 0.00 C ATOM 46 C ASN A 3 -16.913 0.943 -0.136 1.00 0.00 C ATOM 47 O ASN A 3 -15.977 1.672 0.198 1.00 0.00 O ATOM 48 CB ASN A 3 -17.017 1.691 -2.504 1.00 0.00 C ATOM 49 CG ASN A 3 -16.100 0.578 -2.981 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.409 -0.605 -2.842 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.957 0.950 -3.536 1.00 0.00 N ATOM 0 H ASN A 3 -19.706 1.986 -0.668 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.425 0.425 -1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.694 1.969 -3.312 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.420 2.573 -2.270 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.297 0.246 -3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.736 1.941 -3.634 1.00 0.00 H new ATOM 58 N LYS A 4 -17.195 -0.194 0.452 1.00 0.00 N ATOM 59 CA LYS A 4 -16.440 -0.683 1.591 1.00 0.00 C ATOM 60 C LYS A 4 -15.339 -1.619 1.127 1.00 0.00 C ATOM 61 O LYS A 4 -14.436 -1.956 1.888 1.00 0.00 O ATOM 62 CB LYS A 4 -17.365 -1.391 2.586 1.00 0.00 C ATOM 63 CG LYS A 4 -18.414 -0.478 3.204 1.00 0.00 C ATOM 64 CD LYS A 4 -17.771 0.647 3.995 1.00 0.00 C ATOM 65 CE LYS A 4 -18.807 1.573 4.602 1.00 0.00 C ATOM 66 NZ LYS A 4 -18.175 2.635 5.427 1.00 0.00 N ATOM 0 H LYS A 4 -17.953 -0.810 0.158 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.983 0.168 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.867 -2.215 2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.762 -1.827 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.043 -0.059 2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.065 -1.059 3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.151 0.226 4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.111 1.218 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.396 2.031 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.496 0.995 5.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -18.913 3.250 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -17.633 2.198 6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.536 3.202 4.833 1.00 0.00 H new ATOM 80 N GLN A 5 -15.412 -2.029 -0.131 1.00 0.00 N ATOM 81 CA GLN A 5 -14.355 -2.829 -0.723 1.00 0.00 C ATOM 82 C GLN A 5 -13.076 -2.006 -0.799 1.00 0.00 C ATOM 83 O GLN A 5 -11.976 -2.531 -0.643 1.00 0.00 O ATOM 84 CB GLN A 5 -14.760 -3.307 -2.112 1.00 0.00 C ATOM 85 CG GLN A 5 -13.745 -4.235 -2.754 1.00 0.00 C ATOM 86 CD GLN A 5 -13.409 -5.431 -1.881 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.237 -5.903 -1.100 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.188 -5.927 -2.004 1.00 0.00 N ATOM 0 H GLN A 5 -16.190 -1.821 -0.758 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.181 -3.706 -0.099 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.719 -3.821 -2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.907 -2.441 -2.757 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.134 -4.586 -3.710 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.833 -3.678 -2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.531 -5.508 -2.662 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.904 -6.728 -1.441 1.00 0.00 H new ATOM 97 N LYS A 6 -13.244 -0.705 -1.020 1.00 0.00 N ATOM 98 CA LYS A 6 -12.131 0.233 -1.013 1.00 0.00 C ATOM 99 C LYS A 6 -11.363 0.154 0.296 1.00 0.00 C ATOM 100 O LYS A 6 -10.134 0.175 0.306 1.00 0.00 O ATOM 101 CB LYS A 6 -12.639 1.653 -1.226 1.00 0.00 C ATOM 102 CG LYS A 6 -11.630 2.708 -0.824 1.00 0.00 C ATOM 103 CD LYS A 6 -12.033 4.077 -1.322 1.00 0.00 C ATOM 104 CE LYS A 6 -11.052 5.147 -0.870 1.00 0.00 C ATOM 105 NZ LYS A 6 -9.680 4.898 -1.383 1.00 0.00 N ATOM 0 H LYS A 6 -14.150 -0.276 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.458 -0.035 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.898 1.787 -2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.554 1.796 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.535 2.728 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.650 2.448 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.086 4.068 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.031 4.319 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.396 6.122 -1.214 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.031 5.182 0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.088 5.736 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.269 4.078 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.721 4.705 -2.404 1.00 0.00 H new ATOM 119 N ILE A 7 -12.096 0.058 1.395 1.00 0.00 N ATOM 120 CA ILE A 7 -11.482 -0.035 2.712 1.00 0.00 C ATOM 121 C ILE A 7 -10.550 -1.238 2.812 1.00 0.00 C ATOM 122 O ILE A 7 -9.466 -1.136 3.389 1.00 0.00 O ATOM 123 CB ILE A 7 -12.520 -0.061 3.847 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.173 1.311 3.953 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.871 -0.436 5.170 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.455 1.435 3.185 1.00 0.00 C ATOM 0 H ILE A 7 -13.116 0.042 1.402 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.889 0.871 2.835 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.275 -0.814 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.367 1.530 5.003 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.472 2.065 3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.626 -0.447 5.956 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.420 -1.425 5.087 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.101 0.295 5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.858 2.440 3.310 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.265 1.249 2.128 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.175 0.706 3.558 1.00 0.00 H new ATOM 138 N LYS A 8 -10.935 -2.368 2.219 1.00 0.00 N ATOM 139 CA LYS A 8 -10.056 -3.532 2.247 1.00 0.00 C ATOM 140 C LYS A 8 -8.979 -3.385 1.204 1.00 0.00 C ATOM 141 O LYS A 8 -7.911 -3.959 1.330 1.00 0.00 O ATOM 142 CB LYS A 8 -10.770 -4.848 1.975 1.00 0.00 C ATOM 143 CG LYS A 8 -12.058 -5.056 2.737 1.00 0.00 C ATOM 144 CD LYS A 8 -13.244 -4.830 1.832 1.00 0.00 C ATOM 145 CE LYS A 8 -14.481 -5.544 2.353 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.604 -5.511 1.380 1.00 0.00 N ATOM 0 H LYS A 8 -11.820 -2.500 1.729 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.651 -3.567 3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.984 -4.912 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.091 -5.666 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.089 -6.067 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.102 -4.371 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.445 -3.762 1.752 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.011 -5.186 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.231 -6.580 2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.799 -5.081 3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.282 -6.266 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.082 -4.589 1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.235 -5.654 0.418 1.00 0.00 H new ATOM 160 N ASN A 9 -9.275 -2.643 0.155 1.00 0.00 N ATOM 161 CA ASN A 9 -8.327 -2.478 -0.925 1.00 0.00 C ATOM 162 C ASN A 9 -7.175 -1.593 -0.496 1.00 0.00 C ATOM 163 O ASN A 9 -6.012 -1.920 -0.720 1.00 0.00 O ATOM 164 CB ASN A 9 -8.995 -1.924 -2.175 1.00 0.00 C ATOM 165 CG ASN A 9 -9.562 -3.029 -3.030 1.00 0.00 C ATOM 166 OD1 ASN A 9 -9.027 -4.135 -3.066 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.648 -2.754 -3.716 1.00 0.00 N ATOM 0 H ASN A 9 -10.158 -2.149 0.029 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.933 -3.464 -1.171 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.792 -1.237 -1.890 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.271 -1.350 -2.753 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.075 -3.470 -4.303 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.064 -1.824 -3.661 1.00 0.00 H new ATOM 174 N GLY A 10 -7.506 -0.480 0.144 1.00 0.00 N ATOM 175 CA GLY A 10 -6.486 0.375 0.709 1.00 0.00 C ATOM 176 C GLY A 10 -5.729 -0.335 1.800 1.00 0.00 C ATOM 177 O GLY A 10 -4.542 -0.097 1.997 1.00 0.00 O ATOM 0 H GLY A 10 -8.463 -0.155 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.795 0.688 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.945 1.279 1.109 1.00 0.00 H new ATOM 181 N ALA A 11 -6.418 -1.231 2.490 1.00 0.00 N ATOM 182 CA ALA A 11 -5.803 -2.043 3.522 1.00 0.00 C ATOM 183 C ALA A 11 -4.957 -3.155 2.902 1.00 0.00 C ATOM 184 O ALA A 11 -3.979 -3.613 3.495 1.00 0.00 O ATOM 185 CB ALA A 11 -6.873 -2.621 4.435 1.00 0.00 C ATOM 0 H ALA A 11 -7.412 -1.413 2.350 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.142 -1.413 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.402 -3.230 5.207 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.430 -1.809 4.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.554 -3.239 3.851 1.00 0.00 H new ATOM 191 N LYS A 12 -5.330 -3.567 1.694 1.00 0.00 N ATOM 192 CA LYS A 12 -4.622 -4.617 0.984 1.00 0.00 C ATOM 193 C LYS A 12 -3.354 -4.060 0.353 1.00 0.00 C ATOM 194 O LYS A 12 -2.291 -4.681 0.412 1.00 0.00 O ATOM 195 CB LYS A 12 -5.557 -5.275 -0.046 1.00 0.00 C ATOM 196 CG LYS A 12 -4.849 -6.121 -1.083 1.00 0.00 C ATOM 197 CD LYS A 12 -4.398 -5.250 -2.226 1.00 0.00 C ATOM 198 CE LYS A 12 -3.797 -6.054 -3.367 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.714 -7.122 -3.845 1.00 0.00 N ATOM 0 H LYS A 12 -6.127 -3.183 1.186 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.314 -5.394 1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.279 -5.898 0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.122 -4.495 -0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.991 -6.622 -0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.517 -6.900 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.246 -4.676 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.662 -4.533 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.558 -5.385 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.859 -6.503 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.387 -7.473 -4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.723 -7.904 -3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.675 -6.736 -3.942 1.00 0.00 H new ATOM 213 N LYS A 13 -3.457 -2.876 -0.226 1.00 0.00 N ATOM 214 CA LYS A 13 -2.318 -2.231 -0.826 1.00 0.00 C ATOM 215 C LYS A 13 -1.529 -1.503 0.237 1.00 0.00 C ATOM 216 O LYS A 13 -0.457 -1.031 -0.020 1.00 0.00 O ATOM 217 CB LYS A 13 -2.748 -1.238 -1.889 1.00 0.00 C ATOM 218 CG LYS A 13 -3.517 -0.071 -1.295 1.00 0.00 C ATOM 219 CD LYS A 13 -2.755 1.236 -1.397 1.00 0.00 C ATOM 220 CE LYS A 13 -3.457 2.326 -0.607 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.704 2.781 -1.270 1.00 0.00 N ATOM 0 H LYS A 13 -4.326 -2.345 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.702 -2.999 -1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.869 -0.864 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.369 -1.744 -2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.474 0.029 -1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.737 -0.280 -0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.741 1.102 -1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.671 1.534 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.692 1.956 0.391 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.783 3.174 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.477 2.808 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.560 3.732 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.950 2.122 -2.036 1.00 0.00 H new ATOM 235 N ALA A 14 -2.066 -1.385 1.432 1.00 0.00 N ATOM 236 CA ALA A 14 -1.277 -0.836 2.525 1.00 0.00 C ATOM 237 C ALA A 14 -0.120 -1.777 2.796 1.00 0.00 C ATOM 238 O ALA A 14 0.927 -1.386 3.311 1.00 0.00 O ATOM 239 CB ALA A 14 -2.122 -0.638 3.773 1.00 0.00 C ATOM 0 H ALA A 14 -3.020 -1.653 1.673 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.898 0.146 2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.503 -0.227 4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.937 0.052 3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.533 -1.597 4.090 1.00 0.00 H new ATOM 245 N LEU A 15 -0.341 -3.026 2.426 1.00 0.00 N ATOM 246 CA LEU A 15 0.680 -4.048 2.457 1.00 0.00 C ATOM 247 C LEU A 15 1.455 -4.026 1.147 1.00 0.00 C ATOM 248 O LEU A 15 2.679 -4.148 1.123 1.00 0.00 O ATOM 249 CB LEU A 15 0.003 -5.401 2.627 1.00 0.00 C ATOM 250 CG LEU A 15 -1.174 -5.398 3.592 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.006 -6.659 3.425 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.691 -5.265 5.027 1.00 0.00 C ATOM 0 H LEU A 15 -1.246 -3.359 2.093 1.00 0.00 H new ATOM 0 HA LEU A 15 1.368 -3.869 3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.343 -5.746 1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.742 -6.122 2.976 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.802 -4.538 3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.843 -6.638 4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.386 -6.712 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.387 -7.533 3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.548 -5.265 5.701 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.038 -6.103 5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.140 -4.331 5.140 1.00 0.00 H new ATOM 264 N GLY A 16 0.716 -3.844 0.058 1.00 0.00 N ATOM 265 CA GLY A 16 1.300 -3.856 -1.265 1.00 0.00 C ATOM 266 C GLY A 16 2.185 -2.660 -1.499 1.00 0.00 C ATOM 267 O GLY A 16 3.348 -2.787 -1.867 1.00 0.00 O ATOM 0 H GLY A 16 -0.292 -3.686 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.881 -4.769 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.506 -3.872 -2.012 1.00 0.00 H new ATOM 271 N VAL A 17 1.621 -1.499 -1.243 1.00 0.00 N ATOM 272 CA VAL A 17 2.290 -0.230 -1.486 1.00 0.00 C ATOM 273 C VAL A 17 3.412 -0.016 -0.490 1.00 0.00 C ATOM 274 O VAL A 17 4.346 0.735 -0.739 1.00 0.00 O ATOM 275 CB VAL A 17 1.288 0.938 -1.413 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.054 1.419 0.013 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.705 2.072 -2.320 1.00 0.00 C ATOM 0 H VAL A 17 0.681 -1.404 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 17 2.716 -0.261 -2.489 1.00 0.00 H new ATOM 0 HB VAL A 17 0.331 0.556 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.340 2.243 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.658 0.600 0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.997 1.759 0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.979 2.882 -2.247 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.687 2.437 -2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.750 1.717 -3.349 1.00 0.00 H new ATOM 287 N ALA A 18 3.306 -0.686 0.636 1.00 0.00 N ATOM 288 CA ALA A 18 4.385 -0.699 1.618 1.00 0.00 C ATOM 289 C ALA A 18 5.657 -1.259 0.992 1.00 0.00 C ATOM 290 O ALA A 18 6.767 -0.845 1.316 1.00 0.00 O ATOM 291 CB ALA A 18 3.994 -1.515 2.837 1.00 0.00 C ATOM 0 H ALA A 18 2.486 -1.232 0.901 1.00 0.00 H new ATOM 0 HA ALA A 18 4.571 0.326 1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.813 -1.511 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.106 -1.080 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.781 -2.541 2.535 1.00 0.00 H new ATOM 297 N SER A 19 5.477 -2.167 0.044 1.00 0.00 N ATOM 298 CA SER A 19 6.587 -2.787 -0.645 1.00 0.00 C ATOM 299 C SER A 19 6.919 -1.965 -1.876 1.00 0.00 C ATOM 300 O SER A 19 7.719 -2.361 -2.722 1.00 0.00 O ATOM 301 CB SER A 19 6.213 -4.208 -1.041 1.00 0.00 C ATOM 302 OG SER A 19 5.772 -4.944 0.088 1.00 0.00 O ATOM 0 H SER A 19 4.560 -2.490 -0.264 1.00 0.00 H new ATOM 0 HA SER A 19 7.459 -2.827 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.427 -4.185 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.073 -4.704 -1.491 1.00 0.00 H new ATOM 0 HG SER A 19 4.873 -4.647 0.342 1.00 0.00 H new ATOM 308 N LYS A 20 6.284 -0.811 -1.965 1.00 0.00 N ATOM 309 CA LYS A 20 6.514 0.107 -3.047 1.00 0.00 C ATOM 310 C LYS A 20 7.190 1.350 -2.500 1.00 0.00 C ATOM 311 O LYS A 20 7.408 2.327 -3.214 1.00 0.00 O ATOM 312 CB LYS A 20 5.197 0.475 -3.739 1.00 0.00 C ATOM 313 CG LYS A 20 4.768 -0.478 -4.857 1.00 0.00 C ATOM 314 CD LYS A 20 4.750 -1.935 -4.412 1.00 0.00 C ATOM 315 CE LYS A 20 4.155 -2.844 -5.477 1.00 0.00 C ATOM 316 NZ LYS A 20 2.719 -2.549 -5.732 1.00 0.00 N ATOM 0 H LYS A 20 5.595 -0.490 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 20 7.158 -0.365 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.407 0.511 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.289 1.479 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.775 -0.197 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.447 -0.369 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.766 -2.258 -4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.173 -2.027 -3.492 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.717 -2.731 -6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.261 -3.883 -5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.284 -3.350 -6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.229 -2.399 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.639 -1.692 -6.315 1.00 0.00 H new ATOM 330 N VAL A 21 7.520 1.295 -1.210 1.00 0.00 N ATOM 331 CA VAL A 21 8.070 2.442 -0.507 1.00 0.00 C ATOM 332 C VAL A 21 9.243 2.020 0.374 1.00 0.00 C ATOM 333 O VAL A 21 10.230 2.734 0.502 1.00 0.00 O ATOM 334 CB VAL A 21 6.998 3.148 0.365 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.739 3.425 -0.434 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.662 2.342 1.616 1.00 0.00 C ATOM 0 H VAL A 21 7.413 0.461 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 21 8.417 3.146 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 21 7.425 4.099 0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.006 3.920 0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.979 4.069 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.326 2.485 -0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.908 2.871 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.277 1.364 1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.561 2.213 2.218 1.00 0.00 H new ATOM 346 N ALA A 22 9.135 0.847 0.968 1.00 0.00 N ATOM 347 CA ALA A 22 10.185 0.327 1.824 1.00 0.00 C ATOM 348 C ALA A 22 11.431 -0.058 1.021 1.00 0.00 C ATOM 349 O ALA A 22 12.540 0.333 1.390 1.00 0.00 O ATOM 350 CB ALA A 22 9.654 -0.854 2.608 1.00 0.00 C ATOM 0 H ALA A 22 8.326 0.233 0.873 1.00 0.00 H new ATOM 0 HA ALA A 22 10.489 1.111 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.441 -1.247 3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.810 -0.535 3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.328 -1.632 1.918 1.00 0.00 H new ATOM 356 N PRO A 23 11.293 -0.805 -0.096 1.00 0.00 N ATOM 357 CA PRO A 23 12.442 -1.211 -0.895 1.00 0.00 C ATOM 358 C PRO A 23 13.058 -0.028 -1.622 1.00 0.00 C ATOM 359 O PRO A 23 14.228 -0.057 -2.000 1.00 0.00 O ATOM 360 CB PRO A 23 11.875 -2.215 -1.904 1.00 0.00 C ATOM 361 CG PRO A 23 10.490 -2.508 -1.447 1.00 0.00 C ATOM 362 CD PRO A 23 10.043 -1.307 -0.675 1.00 0.00 C ATOM 0 HA PRO A 23 13.233 -1.634 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.875 -1.799 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.478 -3.123 -1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.831 -2.693 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.466 -3.402 -0.824 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.570 -0.566 -1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.318 -1.569 0.095 1.00 0.00 H new ATOM 370 N VAL A 24 12.264 1.020 -1.811 1.00 0.00 N ATOM 371 CA VAL A 24 12.761 2.204 -2.492 1.00 0.00 C ATOM 372 C VAL A 24 13.643 3.020 -1.551 1.00 0.00 C ATOM 373 O VAL A 24 14.716 3.466 -1.935 1.00 0.00 O ATOM 374 CB VAL A 24 11.634 3.078 -3.098 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.648 2.205 -3.841 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.923 3.929 -2.062 1.00 0.00 C ATOM 0 H VAL A 24 11.292 1.073 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 24 13.358 1.859 -3.336 1.00 0.00 H new ATOM 0 HB VAL A 24 12.104 3.772 -3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.859 2.826 -4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.163 1.676 -4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.211 1.482 -3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.145 4.518 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.472 3.284 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.640 4.597 -1.586 1.00 0.00 H new ATOM 386 N VAL A 25 13.215 3.164 -0.298 1.00 0.00 N ATOM 387 CA VAL A 25 14.016 3.851 0.713 1.00 0.00 C ATOM 388 C VAL A 25 15.241 3.034 1.031 1.00 0.00 C ATOM 389 O VAL A 25 16.279 3.552 1.422 1.00 0.00 O ATOM 390 CB VAL A 25 13.203 4.104 1.996 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.053 4.777 3.064 1.00 0.00 C ATOM 392 CG2 VAL A 25 12.001 4.958 1.665 1.00 0.00 C ATOM 0 H VAL A 25 12.319 2.814 0.041 1.00 0.00 H new ATOM 0 HA VAL A 25 14.316 4.819 0.311 1.00 0.00 H new ATOM 0 HB VAL A 25 12.872 3.145 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.451 4.942 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.901 4.138 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.417 5.734 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.423 5.139 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.334 5.910 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.378 4.442 0.934 1.00 0.00 H new ATOM 402 N ALA A 26 15.120 1.757 0.803 1.00 0.00 N ATOM 403 CA ALA A 26 16.232 0.849 0.932 1.00 0.00 C ATOM 404 C ALA A 26 17.212 1.031 -0.222 1.00 0.00 C ATOM 405 O ALA A 26 18.223 0.340 -0.316 1.00 0.00 O ATOM 406 CB ALA A 26 15.683 -0.547 0.995 1.00 0.00 C ATOM 0 H ALA A 26 14.247 1.312 0.522 1.00 0.00 H new ATOM 0 HA ALA A 26 16.793 1.054 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.504 -1.257 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.020 -0.639 1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.126 -0.760 0.083 1.00 0.00 H new ATOM 412 N ALA A 27 16.881 1.969 -1.102 1.00 0.00 N ATOM 413 CA ALA A 27 17.765 2.384 -2.174 1.00 0.00 C ATOM 414 C ALA A 27 18.129 3.859 -2.011 1.00 0.00 C ATOM 415 O ALA A 27 19.149 4.322 -2.524 1.00 0.00 O ATOM 416 CB ALA A 27 17.104 2.142 -3.526 1.00 0.00 C ATOM 0 H ALA A 27 15.988 2.462 -1.088 1.00 0.00 H new ATOM 0 HA ALA A 27 18.680 1.793 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.778 2.458 -4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.882 1.081 -3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.178 2.714 -3.586 1.00 0.00 H new ATOM 422 N PHE A 28 17.286 4.589 -1.287 1.00 0.00 N ATOM 423 CA PHE A 28 17.514 6.002 -1.019 1.00 0.00 C ATOM 424 C PHE A 28 18.401 6.185 0.204 1.00 0.00 C ATOM 425 O PHE A 28 19.305 7.021 0.215 1.00 0.00 O ATOM 426 CB PHE A 28 16.178 6.717 -0.814 1.00 0.00 C ATOM 427 CG PHE A 28 15.469 7.038 -2.081 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.483 6.200 -2.522 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.782 8.160 -2.829 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.810 6.446 -3.680 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.106 8.426 -4.007 1.00 0.00 C ATOM 432 CZ PHE A 28 14.113 7.563 -4.433 1.00 0.00 C ATOM 0 H PHE A 28 16.431 4.219 -0.872 1.00 0.00 H new ATOM 0 HA PHE A 28 18.024 6.438 -1.878 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.533 6.092 -0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.352 7.640 -0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.233 5.325 -1.940 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.558 8.831 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.038 5.766 -4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.352 9.301 -4.589 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.577 7.762 -5.350 1.00 0.00 H new ATOM 442 N ALA A 29 18.139 5.385 1.220 1.00 0.00 N ATOM 443 CA ALA A 29 18.873 5.450 2.468 1.00 0.00 C ATOM 444 C ALA A 29 20.180 4.674 2.368 1.00 0.00 C ATOM 445 O ALA A 29 21.257 5.226 2.599 1.00 0.00 O ATOM 446 CB ALA A 29 18.010 4.906 3.591 1.00 0.00 C ATOM 0 H ALA A 29 17.410 4.671 1.203 1.00 0.00 H new ATOM 0 HA ALA A 29 19.121 6.490 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.562 4.955 4.530 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.101 5.502 3.673 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.747 3.870 3.378 1.00 0.00 H new ATOM 452 N ARG A 30 20.095 3.393 2.023 1.00 0.00 N ATOM 453 CA ARG A 30 21.287 2.574 1.901 1.00 0.00 C ATOM 454 C ARG A 30 21.286 1.777 0.599 1.00 0.00 C ATOM 455 O ARG A 30 20.952 0.582 0.615 1.00 0.00 O ATOM 456 CB ARG A 30 21.446 1.667 3.132 1.00 0.00 C ATOM 457 CG ARG A 30 20.139 1.260 3.809 1.00 0.00 C ATOM 458 CD ARG A 30 19.411 0.160 3.058 1.00 0.00 C ATOM 459 NE ARG A 30 18.147 -0.191 3.702 1.00 0.00 N ATOM 460 CZ ARG A 30 17.613 -1.411 3.676 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.242 -2.403 3.057 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.453 -1.643 4.273 1.00 0.00 N ATOM 463 OXT ARG A 30 21.620 2.368 -0.448 1.00 0.00 O ATOM 0 H ARG A 30 19.220 2.907 1.825 1.00 0.00 H new ATOM 0 HA ARG A 30 22.153 3.234 1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.979 0.764 2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.072 2.179 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.349 0.924 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.489 2.131 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.220 0.483 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.047 -0.723 3.000 1.00 0.00 H new ATOM 0 HE ARG A 30 17.644 0.542 4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.137 -2.232 2.599 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.830 -3.336 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.967 -0.886 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.046 -2.578 4.251 1.00 0.00 H new TER 477 ARG A 30