USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 ARG N :NH3+ 170:sc= -0.569 (180deg=-1.03) USER MOD Single : A 2 GLN : amide:sc= -0.0833 K(o=-0.083,f=-2.3!) USER MOD Single : A 4 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0348) USER MOD Single : A 8 GLN : amide:sc= -2.26 K(o=-2.3,f=-4.7!) USER MOD Single : A 9 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.06) USER MOD Single : A 12 MET CE :methyl -126:sc= -4.83! (180deg=-11.8!) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.304 (180deg=-0.596) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.087 8.129 0.988 1.00 15.00 N ATOM 2 CA ARG A 1 -6.281 7.529 1.654 1.00 15.00 C ATOM 3 C ARG A 1 -6.573 6.135 1.091 1.00 15.00 C ATOM 4 O ARG A 1 -7.038 5.259 1.794 1.00 15.00 O ATOM 5 CB ARG A 1 -7.438 8.493 1.361 1.00 15.00 C ATOM 6 CG ARG A 1 -7.648 8.623 -0.151 1.00 15.00 C ATOM 7 CD ARG A 1 -8.921 9.427 -0.422 1.00 15.00 C ATOM 8 NE ARG A 1 -10.040 8.519 -0.043 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.272 8.857 -0.308 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.595 9.259 -1.507 1.00 15.00 N ATOM 11 NH2 ARG A 1 -12.181 8.794 0.625 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.006 9.130 1.257 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.231 7.620 1.286 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.192 8.056 -0.044 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.126 7.401 2.725 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.351 8.130 1.833 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.224 9.471 1.791 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -6.790 9.116 -0.607 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -7.726 7.635 -0.604 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.941 10.344 0.166 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.988 9.719 -1.470 1.00 15.00 H new ATOM 0 HE ARG A 1 -9.843 7.634 0.423 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -10.884 9.309 -2.237 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.558 9.523 -1.714 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -11.929 8.480 1.562 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -13.144 9.058 0.417 1.00 15.00 H new ATOM 27 N GLN A 2 -6.310 5.922 -0.170 1.00 15.00 N ATOM 28 CA GLN A 2 -6.576 4.597 -0.773 1.00 15.00 C ATOM 29 C GLN A 2 -5.590 4.306 -1.897 1.00 15.00 C ATOM 30 O GLN A 2 -4.877 3.327 -1.866 1.00 15.00 O ATOM 31 CB GLN A 2 -7.956 4.712 -1.347 1.00 15.00 C ATOM 32 CG GLN A 2 -8.994 4.543 -0.241 1.00 15.00 C ATOM 33 CD GLN A 2 -10.339 4.150 -0.856 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.386 3.568 -1.921 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.442 4.447 -0.225 1.00 15.00 N ATOM 0 H GLN A 2 -5.920 6.617 -0.807 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.480 3.795 -0.041 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.079 5.682 -1.828 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.104 3.954 -2.116 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.668 3.779 0.464 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.097 5.472 0.320 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -11.402 4.936 0.669 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.344 4.190 -0.626 1.00 15.00 H new ATOM 44 N ILE A 3 -5.563 5.139 -2.906 1.00 15.00 N ATOM 45 CA ILE A 3 -4.632 4.907 -4.045 1.00 15.00 C ATOM 46 C ILE A 3 -3.302 4.377 -3.530 1.00 15.00 C ATOM 47 O ILE A 3 -2.771 3.404 -4.029 1.00 15.00 O ATOM 48 CB ILE A 3 -4.443 6.246 -4.743 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.516 7.384 -3.731 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.539 6.431 -5.794 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.446 8.421 -4.058 1.00 15.00 C ATOM 0 H ILE A 3 -6.148 5.971 -2.988 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.033 4.168 -4.738 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.464 6.260 -5.223 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.504 7.844 -3.755 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.368 6.999 -2.722 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.405 7.390 -6.295 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.479 5.627 -6.528 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.515 6.408 -5.310 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.496 9.236 -3.336 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.462 7.955 -4.012 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.615 8.814 -5.061 1.00 15.00 H new ATOM 63 N LYS A 4 -2.776 4.989 -2.507 1.00 15.00 N ATOM 64 CA LYS A 4 -1.508 4.493 -1.936 1.00 15.00 C ATOM 65 C LYS A 4 -1.789 3.197 -1.209 1.00 15.00 C ATOM 66 O LYS A 4 -1.038 2.255 -1.276 1.00 15.00 O ATOM 67 CB LYS A 4 -1.048 5.562 -0.951 1.00 15.00 C ATOM 68 CG LYS A 4 -0.239 6.603 -1.700 1.00 15.00 C ATOM 69 CD LYS A 4 -1.165 7.362 -2.628 1.00 15.00 C ATOM 70 CE LYS A 4 -0.514 8.685 -3.039 1.00 15.00 C ATOM 71 NZ LYS A 4 0.101 8.413 -4.367 1.00 15.00 N ATOM 0 H LYS A 4 -3.173 5.808 -2.047 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.747 4.308 -2.694 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.909 6.027 -0.470 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.446 5.113 -0.161 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.238 7.288 -0.999 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.558 6.125 -2.269 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.381 6.762 -3.512 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.117 7.553 -2.132 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.251 9.485 -3.102 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.236 8.999 -2.313 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.797 9.154 -4.585 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.575 7.488 -4.347 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.639 8.407 -5.098 1.00 15.00 H new ATOM 85 N ILE A 5 -2.894 3.139 -0.538 1.00 15.00 N ATOM 86 CA ILE A 5 -3.271 1.897 0.183 1.00 15.00 C ATOM 87 C ILE A 5 -3.231 0.744 -0.801 1.00 15.00 C ATOM 88 O ILE A 5 -2.948 -0.385 -0.453 1.00 15.00 O ATOM 89 CB ILE A 5 -4.695 2.162 0.664 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.728 3.458 1.493 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.171 0.990 1.525 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.376 3.694 2.178 1.00 15.00 C ATOM 0 H ILE A 5 -3.562 3.905 -0.455 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.610 1.644 1.012 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.353 2.269 -0.198 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.967 4.303 0.848 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.516 3.396 2.243 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.188 1.180 1.868 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.152 0.074 0.935 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.512 0.880 2.386 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.419 4.615 2.760 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.152 2.857 2.840 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.595 3.778 1.422 1.00 15.00 H new ATOM 104 N PHE A 6 -3.473 1.044 -2.042 1.00 15.00 N ATOM 105 CA PHE A 6 -3.404 -0.024 -3.080 1.00 15.00 C ATOM 106 C PHE A 6 -1.929 -0.318 -3.351 1.00 15.00 C ATOM 107 O PHE A 6 -1.539 -1.439 -3.611 1.00 15.00 O ATOM 108 CB PHE A 6 -4.093 0.552 -4.318 1.00 15.00 C ATOM 109 CG PHE A 6 -5.587 0.382 -4.186 1.00 15.00 C ATOM 110 CD1 PHE A 6 -6.139 -0.899 -4.063 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.421 1.507 -4.184 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.525 -1.056 -3.940 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.807 1.351 -4.061 1.00 15.00 C ATOM 114 CZ PHE A 6 -8.358 0.070 -3.939 1.00 15.00 C ATOM 0 H PHE A 6 -3.714 1.974 -2.385 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.888 -0.954 -2.780 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -3.844 1.608 -4.428 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.736 0.046 -5.215 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.495 -1.766 -4.063 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -5.995 2.495 -4.277 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.951 -2.044 -3.846 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.450 2.218 -4.060 1.00 15.00 H new ATOM 0 HZ PHE A 6 -9.427 -0.050 -3.844 1.00 15.00 H new ATOM 124 N PHE A 7 -1.106 0.691 -3.248 1.00 15.00 N ATOM 125 CA PHE A 7 0.357 0.505 -3.451 1.00 15.00 C ATOM 126 C PHE A 7 1.004 0.221 -2.101 1.00 15.00 C ATOM 127 O PHE A 7 1.706 -0.751 -1.944 1.00 15.00 O ATOM 128 CB PHE A 7 0.857 1.830 -4.028 1.00 15.00 C ATOM 129 CG PHE A 7 1.502 1.593 -5.375 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.449 0.573 -5.532 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.151 2.395 -6.468 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.044 0.355 -6.780 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.746 2.176 -7.717 1.00 15.00 C ATOM 134 CZ PHE A 7 2.692 1.157 -7.873 1.00 15.00 C ATOM 0 H PHE A 7 -1.390 1.646 -3.029 1.00 15.00 H new ATOM 0 HA PHE A 7 0.595 -0.325 -4.116 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.027 2.529 -4.130 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.575 2.286 -3.346 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.720 -0.046 -4.689 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.422 3.182 -6.348 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.774 -0.431 -6.900 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.474 2.794 -8.560 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.151 0.989 -8.836 1.00 15.00 H new ATOM 144 N GLN A 8 0.748 1.050 -1.116 1.00 15.00 N ATOM 145 CA GLN A 8 1.312 0.819 0.245 1.00 15.00 C ATOM 146 C GLN A 8 1.151 -0.656 0.599 1.00 15.00 C ATOM 147 O GLN A 8 1.993 -1.255 1.230 1.00 15.00 O ATOM 148 CB GLN A 8 0.468 1.693 1.172 1.00 15.00 C ATOM 149 CG GLN A 8 0.740 3.172 0.872 1.00 15.00 C ATOM 150 CD GLN A 8 0.210 4.032 2.021 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.658 3.612 2.760 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.699 5.228 2.203 1.00 15.00 N ATOM 0 H GLN A 8 0.166 1.884 -1.202 1.00 15.00 H new ATOM 0 HA GLN A 8 2.371 1.065 0.321 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.590 1.472 1.033 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.706 1.473 2.213 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.810 3.337 0.744 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.259 3.459 -0.063 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.428 5.581 1.583 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.352 5.810 2.966 1.00 15.00 H new ATOM 161 N ASN A 9 0.090 -1.257 0.130 1.00 15.00 N ATOM 162 CA ASN A 9 -0.127 -2.710 0.375 1.00 15.00 C ATOM 163 C ASN A 9 1.042 -3.500 -0.225 1.00 15.00 C ATOM 164 O ASN A 9 1.178 -4.691 -0.023 1.00 15.00 O ATOM 165 CB ASN A 9 -1.427 -3.042 -0.361 1.00 15.00 C ATOM 166 CG ASN A 9 -1.803 -4.502 -0.103 1.00 15.00 C ATOM 167 OD1 ASN A 9 -2.015 -5.259 -1.029 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.895 -4.932 1.126 1.00 15.00 N ATOM 0 H ASN A 9 -0.640 -0.799 -0.416 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.187 -2.959 1.435 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.227 -2.384 -0.022 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.305 -2.871 -1.431 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.145 -5.904 1.309 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.717 -4.296 1.903 1.00 15.00 H new ATOM 175 N ARG A 10 1.880 -2.829 -0.973 1.00 15.00 N ATOM 176 CA ARG A 10 3.043 -3.498 -1.613 1.00 15.00 C ATOM 177 C ARG A 10 4.325 -2.698 -1.350 1.00 15.00 C ATOM 178 O ARG A 10 5.391 -3.045 -1.819 1.00 15.00 O ATOM 179 CB ARG A 10 2.728 -3.487 -3.102 1.00 15.00 C ATOM 180 CG ARG A 10 1.319 -4.026 -3.327 1.00 15.00 C ATOM 181 CD ARG A 10 1.286 -5.530 -3.025 1.00 15.00 C ATOM 182 NE ARG A 10 2.270 -6.160 -3.946 1.00 15.00 N ATOM 183 CZ ARG A 10 2.375 -5.765 -5.189 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.320 -5.738 -5.957 1.00 15.00 N ATOM 185 NH2 ARG A 10 3.535 -5.400 -5.662 1.00 15.00 N ATOM 0 H ARG A 10 1.803 -1.831 -1.168 1.00 15.00 H new ATOM 0 HA ARG A 10 3.201 -4.505 -1.226 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.808 -2.473 -3.494 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.453 -4.096 -3.643 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.612 -3.501 -2.685 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.010 -3.845 -4.357 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.547 -5.724 -1.985 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.288 -5.937 -3.184 1.00 15.00 H new ATOM 0 HE ARG A 10 2.871 -6.910 -3.604 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.413 -6.025 -5.588 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.402 -5.430 -6.926 1.00 15.00 H new ATOM 0 HH21 ARG A 10 4.360 -5.423 -5.063 1.00 15.00 H new ATOM 0 HH22 ARG A 10 3.617 -5.092 -6.631 1.00 15.00 H new ATOM 199 N ARG A 11 4.224 -1.619 -0.614 1.00 15.00 N ATOM 200 CA ARG A 11 5.418 -0.782 -0.329 1.00 15.00 C ATOM 201 C ARG A 11 5.717 -0.862 1.145 1.00 15.00 C ATOM 202 O ARG A 11 6.814 -1.161 1.559 1.00 15.00 O ATOM 203 CB ARG A 11 5.009 0.651 -0.683 1.00 15.00 C ATOM 204 CG ARG A 11 4.001 0.647 -1.816 1.00 15.00 C ATOM 205 CD ARG A 11 4.474 1.578 -2.929 1.00 15.00 C ATOM 206 NE ARG A 11 4.609 2.904 -2.281 1.00 15.00 N ATOM 207 CZ ARG A 11 4.078 3.962 -2.831 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.595 4.461 -3.920 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.031 4.522 -2.289 1.00 15.00 N ATOM 0 H ARG A 11 3.355 -1.284 -0.197 1.00 15.00 H new ATOM 0 HA ARG A 11 6.296 -1.103 -0.889 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.581 1.141 0.192 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.889 1.226 -0.972 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.878 -0.365 -2.203 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.026 0.969 -1.449 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.423 1.244 -3.348 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.757 1.610 -3.750 1.00 15.00 H new ATOM 0 HE ARG A 11 5.119 2.990 -1.402 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.415 4.024 -4.342 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.180 5.288 -4.349 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.628 4.133 -1.436 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.615 5.349 -2.718 1.00 15.00 H new ATOM 223 N MET A 12 4.724 -0.612 1.939 1.00 15.00 N ATOM 224 CA MET A 12 4.933 -0.687 3.416 1.00 15.00 C ATOM 225 C MET A 12 4.770 -2.129 3.865 1.00 15.00 C ATOM 226 O MET A 12 5.489 -2.608 4.718 1.00 15.00 O ATOM 227 CB MET A 12 3.901 0.227 4.072 1.00 15.00 C ATOM 228 CG MET A 12 2.547 0.036 3.428 1.00 15.00 C ATOM 229 SD MET A 12 1.242 0.608 4.551 1.00 15.00 S ATOM 230 CE MET A 12 1.657 -0.433 5.972 1.00 15.00 C ATOM 0 H MET A 12 3.782 -0.360 1.640 1.00 15.00 H new ATOM 0 HA MET A 12 5.933 -0.362 3.702 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.838 0.010 5.138 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.213 1.267 3.977 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.500 0.589 2.490 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.395 -1.016 3.186 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.775 -0.994 6.282 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.450 -1.127 5.695 1.00 15.00 H new ATOM 0 HE3 MET A 12 1.995 0.195 6.796 1.00 15.00 H new ATOM 240 N LYS A 13 3.865 -2.845 3.255 1.00 15.00 N ATOM 241 CA LYS A 13 3.705 -4.279 3.604 1.00 15.00 C ATOM 242 C LYS A 13 4.911 -5.025 3.035 1.00 15.00 C ATOM 243 O LYS A 13 5.195 -6.156 3.378 1.00 15.00 O ATOM 244 CB LYS A 13 2.426 -4.736 2.910 1.00 15.00 C ATOM 245 CG LYS A 13 1.296 -3.709 3.073 1.00 15.00 C ATOM 246 CD LYS A 13 1.277 -3.083 4.475 1.00 15.00 C ATOM 247 CE LYS A 13 0.474 -3.976 5.423 1.00 15.00 C ATOM 248 NZ LYS A 13 1.486 -4.857 6.070 1.00 15.00 N ATOM 0 H LYS A 13 3.233 -2.498 2.533 1.00 15.00 H new ATOM 0 HA LYS A 13 3.646 -4.459 4.677 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.624 -4.895 1.850 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.110 -5.694 3.323 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.412 -2.922 2.328 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.338 -4.192 2.880 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.295 -2.964 4.846 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.835 -2.088 4.434 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.064 -3.383 6.163 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.269 -4.560 4.881 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.066 -5.315 6.904 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.795 -5.585 5.395 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.305 -4.287 6.364 1.00 15.00 H new ATOM 262 N PHE A 14 5.626 -4.360 2.168 1.00 15.00 N ATOM 263 CA PHE A 14 6.833 -4.941 1.541 1.00 15.00 C ATOM 264 C PHE A 14 7.985 -4.896 2.540 1.00 15.00 C ATOM 265 O PHE A 14 8.989 -5.563 2.384 1.00 15.00 O ATOM 266 CB PHE A 14 7.101 -4.015 0.353 1.00 15.00 C ATOM 267 CG PHE A 14 7.306 -4.833 -0.900 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.262 -5.620 -1.400 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.539 -4.802 -1.561 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.452 -6.378 -2.562 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.729 -5.560 -2.722 1.00 15.00 C ATOM 272 CZ PHE A 14 7.686 -6.349 -3.223 1.00 15.00 C ATOM 0 H PHE A 14 5.411 -3.410 1.864 1.00 15.00 H new ATOM 0 HA PHE A 14 6.717 -5.981 1.235 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.263 -3.331 0.218 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.983 -3.405 0.548 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.310 -5.643 -0.890 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.344 -4.193 -1.175 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.647 -6.985 -2.948 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.681 -5.536 -3.232 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.833 -6.935 -4.118 1.00 15.00 H new ATOM 282 N LYS A 15 7.833 -4.114 3.575 1.00 15.00 N ATOM 283 CA LYS A 15 8.903 -4.021 4.605 1.00 15.00 C ATOM 284 C LYS A 15 8.271 -3.963 5.994 1.00 15.00 C ATOM 285 O LYS A 15 8.936 -3.739 6.986 1.00 15.00 O ATOM 286 CB LYS A 15 9.659 -2.724 4.304 1.00 15.00 C ATOM 287 CG LYS A 15 8.676 -1.569 4.086 1.00 15.00 C ATOM 288 CD LYS A 15 9.039 -0.831 2.796 1.00 15.00 C ATOM 289 CE LYS A 15 10.449 -0.246 2.910 1.00 15.00 C ATOM 290 NZ LYS A 15 10.244 1.179 3.291 1.00 15.00 N ATOM 0 H LYS A 15 7.012 -3.535 3.750 1.00 15.00 H new ATOM 0 HA LYS A 15 9.572 -4.882 4.583 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.330 -2.487 5.130 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.279 -2.855 3.417 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.657 -1.951 4.025 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.710 -0.883 4.932 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.987 -1.515 1.949 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.319 -0.034 2.608 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.036 -0.775 3.661 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.988 -0.329 1.966 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.167 1.649 3.388 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.688 1.659 2.555 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.734 1.226 4.196 1.00 15.00 H new ATOM 304 N LYS A 16 6.984 -4.157 6.062 1.00 15.00 N ATOM 305 CA LYS A 16 6.275 -4.110 7.355 1.00 15.00 C ATOM 306 C LYS A 16 6.921 -5.059 8.371 1.00 15.00 C ATOM 307 O LYS A 16 6.514 -5.031 9.520 1.00 15.00 O ATOM 308 CB LYS A 16 4.841 -4.518 7.007 1.00 15.00 C ATOM 309 CG LYS A 16 4.820 -5.914 6.375 1.00 15.00 C ATOM 310 CD LYS A 16 5.179 -6.953 7.429 1.00 15.00 C ATOM 311 CE LYS A 16 4.248 -8.162 7.307 1.00 15.00 C ATOM 312 NZ LYS A 16 4.862 -9.208 8.172 1.00 15.00 N ATOM 313 OXT LYS A 16 7.811 -5.796 7.980 1.00 15.00 O ATOM 0 H LYS A 16 6.389 -4.349 5.256 1.00 15.00 H new ATOM 0 HA LYS A 16 6.312 -3.128 7.827 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.226 -4.510 7.907 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.407 -3.793 6.318 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.833 -6.124 5.963 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.527 -5.961 5.547 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.215 -7.267 7.304 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.095 -6.518 8.425 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.239 -7.918 7.638 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.172 -8.499 6.273 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.280 -10.070 8.141 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.820 -9.424 7.829 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.915 -8.861 9.151 1.00 15.00 H new TER 327 LYS A 16