USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=5 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+ -142:sc= -0.507 (180deg=-0.722) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.224) USER MOD Single : A 8 GLN : amide:sc= -0.586 K(o=-0.59,f=-1.8!) USER MOD Single : A 9 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.26) USER MOD Single : A 12 MET CE :methyl 165:sc= 0 (180deg=-0.295) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.158 (180deg=-0.369) USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= -0.614 (180deg=-0.696) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.411 8.154 0.496 1.00 15.00 N ATOM 2 CA ARG A 1 -6.444 7.491 1.348 1.00 15.00 C ATOM 3 C ARG A 1 -6.705 6.063 0.858 1.00 15.00 C ATOM 4 O ARG A 1 -7.141 5.213 1.609 1.00 15.00 O ATOM 5 CB ARG A 1 -7.701 8.358 1.213 1.00 15.00 C ATOM 6 CG ARG A 1 -8.321 8.185 -0.180 1.00 15.00 C ATOM 7 CD ARG A 1 -8.938 9.511 -0.632 1.00 15.00 C ATOM 8 NE ARG A 1 -10.305 9.521 -0.041 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.173 10.418 -0.421 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.571 10.457 -1.663 1.00 15.00 N ATOM 11 NH2 ARG A 1 -11.645 11.276 0.441 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.796 8.744 1.092 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.838 7.429 0.018 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.879 8.751 -0.216 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.126 7.409 2.387 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.426 8.081 1.978 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.448 9.405 1.378 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -7.560 7.865 -0.891 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -9.083 7.406 -0.156 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.350 10.360 -0.282 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.977 9.578 -1.719 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.563 8.827 0.661 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -11.204 9.786 -2.338 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.250 11.159 -1.959 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -11.335 11.246 1.412 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -12.324 11.977 0.144 1.00 15.00 H new ATOM 27 N GLN A 2 -6.451 5.798 -0.395 1.00 15.00 N ATOM 28 CA GLN A 2 -6.690 4.440 -0.933 1.00 15.00 C ATOM 29 C GLN A 2 -5.713 4.113 -2.055 1.00 15.00 C ATOM 30 O GLN A 2 -5.022 3.117 -2.011 1.00 15.00 O ATOM 31 CB GLN A 2 -8.081 4.493 -1.489 1.00 15.00 C ATOM 32 CG GLN A 2 -9.098 4.368 -0.358 1.00 15.00 C ATOM 33 CD GLN A 2 -10.432 3.875 -0.919 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.978 4.467 -1.830 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.986 2.808 -0.410 1.00 15.00 N ATOM 0 H GLN A 2 -6.086 6.472 -1.068 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.561 3.678 -0.165 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.233 5.431 -2.024 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.225 3.688 -2.210 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.732 3.674 0.399 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.232 5.332 0.132 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.528 2.311 0.354 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.876 2.471 -0.777 1.00 15.00 H new ATOM 44 N ILE A 3 -5.658 4.934 -3.074 1.00 15.00 N ATOM 45 CA ILE A 3 -4.734 4.655 -4.194 1.00 15.00 C ATOM 46 C ILE A 3 -3.367 4.255 -3.625 1.00 15.00 C ATOM 47 O ILE A 3 -2.753 3.305 -4.072 1.00 15.00 O ATOM 48 CB ILE A 3 -4.686 5.935 -5.039 1.00 15.00 C ATOM 49 CG1 ILE A 3 -3.953 7.044 -4.288 1.00 15.00 C ATOM 50 CG2 ILE A 3 -6.109 6.391 -5.392 1.00 15.00 C ATOM 51 CD1 ILE A 3 -4.729 7.497 -3.046 1.00 15.00 C ATOM 0 H ILE A 3 -6.216 5.782 -3.171 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.058 3.826 -4.823 1.00 15.00 H new ATOM 0 HB ILE A 3 -4.144 5.721 -5.960 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -2.965 6.691 -3.991 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -3.801 7.895 -4.952 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -6.062 7.300 -5.992 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.612 5.608 -5.959 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.665 6.589 -4.476 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -4.175 8.287 -2.539 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -5.707 7.874 -3.345 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.858 6.652 -2.369 1.00 15.00 H new ATOM 63 N LYS A 4 -2.919 4.935 -2.600 1.00 15.00 N ATOM 64 CA LYS A 4 -1.641 4.551 -1.961 1.00 15.00 C ATOM 65 C LYS A 4 -1.863 3.255 -1.218 1.00 15.00 C ATOM 66 O LYS A 4 -1.060 2.355 -1.258 1.00 15.00 O ATOM 67 CB LYS A 4 -1.320 5.660 -0.963 1.00 15.00 C ATOM 68 CG LYS A 4 -0.520 6.743 -1.656 1.00 15.00 C ATOM 69 CD LYS A 4 -1.441 7.488 -2.594 1.00 15.00 C ATOM 70 CE LYS A 4 -0.873 8.879 -2.887 1.00 15.00 C ATOM 71 NZ LYS A 4 0.350 8.631 -3.701 1.00 15.00 N ATOM 0 H LYS A 4 -3.389 5.739 -2.184 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.833 4.422 -2.681 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.242 6.077 -0.557 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.755 5.256 -0.123 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.091 7.426 -0.923 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.312 6.306 -2.209 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.557 6.930 -3.523 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.432 7.577 -2.150 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.591 9.492 -3.431 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.633 9.410 -1.966 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.652 9.518 -4.152 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.111 8.279 -3.086 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.142 7.923 -4.434 1.00 15.00 H new ATOM 85 N ILE A 5 -2.974 3.150 -0.558 1.00 15.00 N ATOM 86 CA ILE A 5 -3.295 1.902 0.182 1.00 15.00 C ATOM 87 C ILE A 5 -3.157 0.734 -0.774 1.00 15.00 C ATOM 88 O ILE A 5 -2.829 -0.370 -0.397 1.00 15.00 O ATOM 89 CB ILE A 5 -4.745 2.089 0.620 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.877 3.389 1.435 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.180 0.900 1.478 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.559 3.722 2.144 1.00 15.00 C ATOM 0 H ILE A 5 -3.682 3.881 -0.497 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.644 1.708 1.034 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.382 2.150 -0.262 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.158 4.210 0.776 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.674 3.283 2.171 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.216 1.036 1.790 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.093 -0.019 0.898 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.542 0.834 2.359 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.675 4.644 2.714 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.294 2.909 2.820 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.770 3.850 1.403 1.00 15.00 H new ATOM 104 N PHE A 6 -3.370 1.001 -2.026 1.00 15.00 N ATOM 105 CA PHE A 6 -3.212 -0.069 -3.049 1.00 15.00 C ATOM 106 C PHE A 6 -1.715 -0.285 -3.277 1.00 15.00 C ATOM 107 O PHE A 6 -1.254 -1.389 -3.494 1.00 15.00 O ATOM 108 CB PHE A 6 -3.890 0.468 -4.311 1.00 15.00 C ATOM 109 CG PHE A 6 -4.737 -0.619 -4.930 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.749 -1.230 -4.180 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.510 -1.016 -6.254 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.534 -2.238 -4.752 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.295 -2.023 -6.826 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.306 -2.634 -6.076 1.00 15.00 C ATOM 0 H PHE A 6 -3.647 1.913 -2.389 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.653 -1.022 -2.755 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.509 1.330 -4.065 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.139 0.808 -5.024 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.924 -0.923 -3.159 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.729 -0.545 -6.833 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.314 -2.710 -4.173 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -5.121 -2.329 -7.847 1.00 15.00 H new ATOM 0 HZ PHE A 6 -6.911 -3.412 -6.518 1.00 15.00 H new ATOM 124 N PHE A 7 -0.956 0.776 -3.193 1.00 15.00 N ATOM 125 CA PHE A 7 0.520 0.677 -3.363 1.00 15.00 C ATOM 126 C PHE A 7 1.157 0.445 -1.997 1.00 15.00 C ATOM 127 O PHE A 7 1.989 -0.422 -1.827 1.00 15.00 O ATOM 128 CB PHE A 7 0.943 2.034 -3.926 1.00 15.00 C ATOM 129 CG PHE A 7 1.792 1.831 -5.159 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.961 1.063 -5.085 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.412 2.410 -6.375 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.748 0.875 -6.226 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.199 2.221 -7.517 1.00 15.00 C ATOM 134 CZ PHE A 7 3.368 1.454 -7.443 1.00 15.00 C ATOM 0 H PHE A 7 -1.303 1.718 -3.011 1.00 15.00 H new ATOM 0 HA PHE A 7 0.823 -0.141 -4.017 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.062 2.627 -4.173 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.503 2.592 -3.175 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.255 0.616 -4.147 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.511 3.003 -6.432 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.649 0.283 -6.168 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.904 2.667 -8.455 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.976 1.309 -8.324 1.00 15.00 H new ATOM 144 N GLN A 8 0.745 1.203 -1.015 1.00 15.00 N ATOM 145 CA GLN A 8 1.285 1.024 0.358 1.00 15.00 C ATOM 146 C GLN A 8 1.138 -0.439 0.746 1.00 15.00 C ATOM 147 O GLN A 8 1.994 -1.020 1.371 1.00 15.00 O ATOM 148 CB GLN A 8 0.418 1.912 1.247 1.00 15.00 C ATOM 149 CG GLN A 8 0.678 3.381 0.901 1.00 15.00 C ATOM 150 CD GLN A 8 0.253 4.268 2.075 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.430 3.821 2.975 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.631 5.517 2.102 1.00 15.00 N ATOM 0 H GLN A 8 0.051 1.944 -1.110 1.00 15.00 H new ATOM 0 HA GLN A 8 2.338 1.290 0.446 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.636 1.673 1.102 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.645 1.728 2.297 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.735 3.532 0.682 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.124 3.657 0.004 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.204 5.893 1.347 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.353 6.117 2.878 1.00 15.00 H new ATOM 161 N ASN A 9 0.070 -1.053 0.320 1.00 15.00 N ATOM 162 CA ASN A 9 -0.128 -2.497 0.615 1.00 15.00 C ATOM 163 C ASN A 9 1.019 -3.297 -0.002 1.00 15.00 C ATOM 164 O ASN A 9 1.166 -4.481 0.228 1.00 15.00 O ATOM 165 CB ASN A 9 -1.441 -2.865 -0.070 1.00 15.00 C ATOM 166 CG ASN A 9 -1.788 -4.323 0.241 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.966 -5.122 -0.657 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.892 -4.705 1.485 1.00 15.00 N ATOM 0 H ASN A 9 -0.676 -0.615 -0.221 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.152 -2.707 1.684 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.240 -2.208 0.275 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.354 -2.723 -1.147 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.123 -5.674 1.703 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.743 -4.034 2.239 1.00 15.00 H new ATOM 175 N ARG A 10 1.822 -2.649 -0.804 1.00 15.00 N ATOM 176 CA ARG A 10 2.950 -3.346 -1.469 1.00 15.00 C ATOM 177 C ARG A 10 4.249 -2.553 -1.302 1.00 15.00 C ATOM 178 O ARG A 10 5.266 -2.898 -1.872 1.00 15.00 O ATOM 179 CB ARG A 10 2.571 -3.390 -2.944 1.00 15.00 C ATOM 180 CG ARG A 10 1.126 -3.851 -3.091 1.00 15.00 C ATOM 181 CD ARG A 10 1.009 -5.332 -2.700 1.00 15.00 C ATOM 182 NE ARG A 10 0.605 -6.055 -3.930 1.00 15.00 N ATOM 183 CZ ARG A 10 1.265 -5.897 -5.050 1.00 15.00 C ATOM 184 NH1 ARG A 10 2.569 -5.953 -5.051 1.00 15.00 N ATOM 185 NH2 ARG A 10 0.620 -5.685 -6.164 1.00 15.00 N ATOM 0 H ARG A 10 1.740 -1.657 -1.026 1.00 15.00 H new ATOM 0 HA ARG A 10 3.116 -4.336 -1.045 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.695 -2.403 -3.391 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.235 -4.068 -3.480 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.476 -3.246 -2.459 1.00 15.00 H new ATOM 0 HG3 ARG A 10 0.792 -3.710 -4.119 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.958 -5.710 -2.320 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.272 -5.468 -1.909 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.198 -6.684 -3.903 1.00 15.00 H new ATOM 0 HH11 ARG A 10 3.073 -6.120 -4.180 1.00 15.00 H new ATOM 0 HH12 ARG A 10 3.084 -5.830 -5.923 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -0.399 -5.642 -6.163 1.00 15.00 H new ATOM 0 HH22 ARG A 10 1.135 -5.562 -7.036 1.00 15.00 H new ATOM 199 N ARG A 11 4.229 -1.482 -0.546 1.00 15.00 N ATOM 200 CA ARG A 11 5.458 -0.677 -0.380 1.00 15.00 C ATOM 201 C ARG A 11 5.867 -0.692 1.084 1.00 15.00 C ATOM 202 O ARG A 11 7.030 -0.746 1.416 1.00 15.00 O ATOM 203 CB ARG A 11 5.053 0.723 -0.877 1.00 15.00 C ATOM 204 CG ARG A 11 4.627 1.637 0.264 1.00 15.00 C ATOM 205 CD ARG A 11 5.747 2.622 0.591 1.00 15.00 C ATOM 206 NE ARG A 11 6.979 1.810 0.751 1.00 15.00 N ATOM 207 CZ ARG A 11 7.783 2.030 1.755 1.00 15.00 C ATOM 208 NH1 ARG A 11 7.385 1.793 2.975 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.985 2.486 1.538 1.00 15.00 N ATOM 0 H ARG A 11 3.412 -1.139 -0.042 1.00 15.00 H new ATOM 0 HA ARG A 11 6.321 -1.048 -0.932 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.891 1.174 -1.409 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.235 0.631 -1.591 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.723 2.180 -0.012 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.385 1.043 1.145 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.865 3.356 -0.206 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.524 3.176 1.503 1.00 15.00 H new ATOM 0 HE ARG A 11 7.198 1.078 0.075 1.00 15.00 H new ATOM 0 HH11 ARG A 11 6.445 1.435 3.144 1.00 15.00 H new ATOM 0 HH12 ARG A 11 8.014 1.965 3.759 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.296 2.670 0.584 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.614 2.658 2.322 1.00 15.00 H new ATOM 223 N MET A 12 4.906 -0.675 1.951 1.00 15.00 N ATOM 224 CA MET A 12 5.216 -0.723 3.408 1.00 15.00 C ATOM 225 C MET A 12 4.953 -2.137 3.894 1.00 15.00 C ATOM 226 O MET A 12 5.665 -2.664 4.724 1.00 15.00 O ATOM 227 CB MET A 12 4.303 0.290 4.105 1.00 15.00 C ATOM 228 CG MET A 12 2.979 0.388 3.379 1.00 15.00 C ATOM 229 SD MET A 12 1.686 0.902 4.539 1.00 15.00 S ATOM 230 CE MET A 12 2.318 2.566 4.861 1.00 15.00 C ATOM 0 H MET A 12 3.914 -0.630 1.719 1.00 15.00 H new ATOM 0 HA MET A 12 6.254 -0.470 3.623 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.137 -0.011 5.139 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.785 1.267 4.131 1.00 15.00 H new ATOM 0 HG2 MET A 12 3.054 1.105 2.561 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.723 -0.575 2.937 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.543 3.163 5.341 1.00 15.00 H new ATOM 0 HE2 MET A 12 3.187 2.505 5.516 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.606 3.034 3.920 1.00 15.00 H new ATOM 240 N LYS A 13 3.968 -2.782 3.326 1.00 15.00 N ATOM 241 CA LYS A 13 3.703 -4.191 3.694 1.00 15.00 C ATOM 242 C LYS A 13 4.803 -5.031 3.051 1.00 15.00 C ATOM 243 O LYS A 13 5.024 -6.179 3.384 1.00 15.00 O ATOM 244 CB LYS A 13 2.350 -4.534 3.084 1.00 15.00 C ATOM 245 CG LYS A 13 1.338 -3.397 3.269 1.00 15.00 C ATOM 246 CD LYS A 13 1.453 -2.728 4.647 1.00 15.00 C ATOM 247 CE LYS A 13 0.581 -3.478 5.655 1.00 15.00 C ATOM 248 NZ LYS A 13 1.501 -4.442 6.318 1.00 15.00 N ATOM 0 H LYS A 13 3.340 -2.389 2.625 1.00 15.00 H new ATOM 0 HA LYS A 13 3.691 -4.368 4.769 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.473 -4.742 2.021 1.00 15.00 H new ATOM 0 HB3 LYS A 13 1.964 -5.443 3.544 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.490 -2.649 2.491 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.329 -3.788 3.141 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.492 -2.729 4.978 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.140 -1.686 4.584 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.137 -2.794 6.379 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.241 -3.994 5.159 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.055 -4.810 7.182 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.703 -5.230 5.671 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.389 -3.961 6.565 1.00 15.00 H new ATOM 262 N PHE A 14 5.505 -4.423 2.129 1.00 15.00 N ATOM 263 CA PHE A 14 6.620 -5.094 1.428 1.00 15.00 C ATOM 264 C PHE A 14 7.812 -5.181 2.375 1.00 15.00 C ATOM 265 O PHE A 14 8.734 -5.945 2.168 1.00 15.00 O ATOM 266 CB PHE A 14 6.920 -4.164 0.246 1.00 15.00 C ATOM 267 CG PHE A 14 6.946 -4.961 -1.037 1.00 15.00 C ATOM 268 CD1 PHE A 14 5.788 -5.611 -1.480 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.128 -5.050 -1.784 1.00 15.00 C ATOM 270 CE1 PHE A 14 5.811 -6.350 -2.669 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.151 -5.788 -2.972 1.00 15.00 C ATOM 272 CZ PHE A 14 6.992 -6.439 -3.416 1.00 15.00 C ATOM 0 H PHE A 14 5.340 -3.462 1.831 1.00 15.00 H new ATOM 0 HA PHE A 14 6.394 -6.109 1.100 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.162 -3.383 0.184 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.879 -3.667 0.396 1.00 15.00 H new ATOM 0 HD1 PHE A 14 4.877 -5.542 -0.905 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.022 -4.549 -1.442 1.00 15.00 H new ATOM 0 HE1 PHE A 14 4.917 -6.852 -3.010 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.062 -5.856 -3.547 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.010 -7.009 -4.333 1.00 15.00 H new ATOM 282 N LYS A 15 7.787 -4.404 3.426 1.00 15.00 N ATOM 283 CA LYS A 15 8.904 -4.435 4.407 1.00 15.00 C ATOM 284 C LYS A 15 8.347 -4.321 5.825 1.00 15.00 C ATOM 285 O LYS A 15 9.078 -4.158 6.782 1.00 15.00 O ATOM 286 CB LYS A 15 9.776 -3.221 4.080 1.00 15.00 C ATOM 287 CG LYS A 15 8.911 -1.967 3.921 1.00 15.00 C ATOM 288 CD LYS A 15 9.287 -1.247 2.627 1.00 15.00 C ATOM 289 CE LYS A 15 10.797 -0.979 2.594 1.00 15.00 C ATOM 290 NZ LYS A 15 10.926 0.468 2.265 1.00 15.00 N ATOM 0 H LYS A 15 7.037 -3.748 3.645 1.00 15.00 H new ATOM 0 HA LYS A 15 9.474 -5.363 4.350 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.508 -3.067 4.873 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.335 -3.404 3.162 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.856 -2.240 3.904 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.055 -1.303 4.774 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.998 -1.852 1.768 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.741 -0.307 2.553 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.259 -1.208 3.554 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.291 -1.599 1.846 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.927 0.746 2.308 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.560 0.640 1.307 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.381 1.030 2.950 1.00 15.00 H new ATOM 304 N LYS A 16 7.052 -4.393 5.959 1.00 15.00 N ATOM 305 CA LYS A 16 6.422 -4.277 7.289 1.00 15.00 C ATOM 306 C LYS A 16 6.995 -5.316 8.258 1.00 15.00 C ATOM 307 O LYS A 16 7.720 -6.185 7.803 1.00 15.00 O ATOM 308 CB LYS A 16 4.930 -4.493 7.016 1.00 15.00 C ATOM 309 CG LYS A 16 4.696 -5.871 6.390 1.00 15.00 C ATOM 310 CD LYS A 16 4.950 -6.952 7.433 1.00 15.00 C ATOM 311 CE LYS A 16 3.842 -8.007 7.369 1.00 15.00 C ATOM 312 NZ LYS A 16 4.541 -9.309 7.556 1.00 15.00 N ATOM 313 OXT LYS A 16 6.698 -5.224 9.438 1.00 15.00 O ATOM 0 H LYS A 16 6.400 -4.530 5.187 1.00 15.00 H new ATOM 0 HA LYS A 16 6.607 -3.315 7.767 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.368 -4.409 7.946 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.560 -3.715 6.348 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.675 -5.944 6.016 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.359 -6.012 5.536 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.919 -7.419 7.257 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.985 -6.509 8.428 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.096 -7.844 8.147 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.319 -7.973 6.413 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.847 -10.083 7.524 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.240 -9.440 6.797 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.024 -9.315 8.477 1.00 15.00 H new TER 327 LYS A 16