USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=3 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 Set 1.1: A 8 GLN : amide:sc= -1.79 K(o=-2.3,f=-6.8!) USER MOD Set 1.2: A 12 MET CE :methyl 151:sc= -0.515 (180deg=-0.611) USER MOD Single : A 1 ARG N :NH3+ 141:sc= -0.608 (180deg=-1.78!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.855 K(o=-0.86,f=-3.7!) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0888) 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 -5.517 7.894 0.923 1.00 15.00 N ATOM 2 CA ARG A 1 -6.841 7.296 1.286 1.00 15.00 C ATOM 3 C ARG A 1 -6.992 5.898 0.680 1.00 15.00 C ATOM 4 O ARG A 1 -7.471 4.985 1.324 1.00 15.00 O ATOM 5 CB ARG A 1 -7.898 8.249 0.712 1.00 15.00 C ATOM 6 CG ARG A 1 -7.690 8.415 -0.795 1.00 15.00 C ATOM 7 CD ARG A 1 -8.641 9.491 -1.325 1.00 15.00 C ATOM 8 NE ARG A 1 -10.003 8.900 -1.194 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.058 9.633 -1.425 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.286 10.089 -2.626 1.00 15.00 N ATOM 11 NH2 ARG A 1 -11.885 9.909 -0.453 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.637 8.908 0.725 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.852 7.772 1.714 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.141 7.418 0.078 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.944 7.182 2.365 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.897 7.859 0.909 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.832 9.219 1.206 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -6.657 8.694 -1.002 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -7.873 7.469 -1.305 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.554 10.413 -0.750 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.417 9.740 -2.362 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.111 7.922 -0.924 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -10.640 9.873 -3.385 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.111 10.662 -2.806 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -11.706 9.552 0.486 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -12.710 10.482 -0.632 1.00 15.00 H new ATOM 27 N GLN A 2 -6.595 5.723 -0.550 1.00 15.00 N ATOM 28 CA GLN A 2 -6.721 4.396 -1.193 1.00 15.00 C ATOM 29 C GLN A 2 -5.590 4.166 -2.188 1.00 15.00 C ATOM 30 O GLN A 2 -4.852 3.210 -2.082 1.00 15.00 O ATOM 31 CB GLN A 2 -8.028 4.449 -1.928 1.00 15.00 C ATOM 32 CG GLN A 2 -9.179 4.216 -0.952 1.00 15.00 C ATOM 33 CD GLN A 2 -10.432 3.803 -1.727 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.616 4.198 -2.861 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.307 3.020 -1.159 1.00 15.00 N ATOM 0 H GLN A 2 -6.187 6.451 -1.137 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.676 3.589 -0.461 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.143 5.417 -2.416 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.046 3.693 -2.713 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.910 3.440 -0.235 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.375 5.124 -0.381 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -11.152 2.688 -0.207 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.146 2.739 -1.667 1.00 15.00 H new ATOM 44 N ILE A 3 -5.459 5.024 -3.170 1.00 15.00 N ATOM 45 CA ILE A 3 -4.379 4.849 -4.181 1.00 15.00 C ATOM 46 C ILE A 3 -3.115 4.338 -3.501 1.00 15.00 C ATOM 47 O ILE A 3 -2.489 3.395 -3.944 1.00 15.00 O ATOM 48 CB ILE A 3 -4.133 6.212 -4.812 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.354 7.323 -3.789 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.093 6.408 -5.988 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.243 8.367 -3.913 1.00 15.00 C ATOM 0 H ILE A 3 -6.056 5.838 -3.312 1.00 15.00 H new ATOM 0 HA ILE A 3 -4.664 4.123 -4.942 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.102 6.256 -5.162 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.325 7.791 -3.950 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.364 6.906 -2.782 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -4.918 7.384 -6.441 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -4.924 5.628 -6.730 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.121 6.352 -5.631 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.404 9.159 -3.181 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.278 7.895 -3.730 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.254 8.793 -4.916 1.00 15.00 H new ATOM 63 N LYS A 4 -2.765 4.937 -2.401 1.00 15.00 N ATOM 64 CA LYS A 4 -1.571 4.476 -1.653 1.00 15.00 C ATOM 65 C LYS A 4 -1.901 3.153 -1.010 1.00 15.00 C ATOM 66 O LYS A 4 -1.122 2.232 -1.014 1.00 15.00 O ATOM 67 CB LYS A 4 -1.316 5.536 -0.575 1.00 15.00 C ATOM 68 CG LYS A 4 -1.251 6.922 -1.207 1.00 15.00 C ATOM 69 CD LYS A 4 -0.525 6.838 -2.547 1.00 15.00 C ATOM 70 CE LYS A 4 0.906 6.328 -2.339 1.00 15.00 C ATOM 71 NZ LYS A 4 1.768 7.536 -2.467 1.00 15.00 N ATOM 0 H LYS A 4 -3.257 5.729 -1.987 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.696 4.349 -2.290 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.110 5.505 0.171 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.382 5.320 -0.056 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -2.257 7.315 -1.351 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.731 7.612 -0.543 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.063 6.170 -3.220 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -0.504 7.819 -3.021 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.021 5.863 -1.360 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.169 5.575 -3.082 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 2.764 7.267 -2.337 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.643 7.953 -3.411 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 1.500 8.232 -1.743 1.00 15.00 H new ATOM 85 N ILE A 5 -3.073 3.051 -0.482 1.00 15.00 N ATOM 86 CA ILE A 5 -3.494 1.779 0.148 1.00 15.00 C ATOM 87 C ILE A 5 -3.301 0.665 -0.859 1.00 15.00 C ATOM 88 O ILE A 5 -3.047 -0.470 -0.518 1.00 15.00 O ATOM 89 CB ILE A 5 -4.971 1.991 0.464 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.145 3.278 1.289 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.503 0.796 1.257 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.880 3.572 2.108 1.00 15.00 C ATOM 0 H ILE A 5 -3.767 3.798 -0.457 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.931 1.513 1.042 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.529 2.083 -0.468 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.357 4.116 0.625 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.001 3.175 1.956 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.558 0.949 1.482 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.386 -0.113 0.667 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.944 0.699 2.188 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -4.024 4.486 2.684 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.685 2.742 2.787 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.032 3.697 1.435 1.00 15.00 H new ATOM 104 N PHE A 6 -3.384 1.006 -2.109 1.00 15.00 N ATOM 105 CA PHE A 6 -3.158 -0.017 -3.165 1.00 15.00 C ATOM 106 C PHE A 6 -1.650 -0.241 -3.292 1.00 15.00 C ATOM 107 O PHE A 6 -1.186 -1.342 -3.511 1.00 15.00 O ATOM 108 CB PHE A 6 -3.742 0.578 -4.449 1.00 15.00 C ATOM 109 CG PHE A 6 -4.666 -0.425 -5.098 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.853 -0.800 -4.458 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.335 -0.979 -6.341 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.710 -1.729 -5.060 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.193 -1.909 -6.943 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.379 -2.284 -6.303 1.00 15.00 C ATOM 0 H PHE A 6 -3.598 1.944 -2.447 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.625 -0.977 -2.946 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.286 1.495 -4.222 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -2.939 0.845 -5.136 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.108 -0.373 -3.499 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.419 -0.690 -6.835 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.626 -2.018 -4.566 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -4.939 -2.336 -7.902 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.040 -3.001 -6.767 1.00 15.00 H new ATOM 124 N PHE A 7 -0.884 0.805 -3.115 1.00 15.00 N ATOM 125 CA PHE A 7 0.599 0.678 -3.176 1.00 15.00 C ATOM 126 C PHE A 7 1.113 0.390 -1.769 1.00 15.00 C ATOM 127 O PHE A 7 1.841 -0.551 -1.546 1.00 15.00 O ATOM 128 CB PHE A 7 1.101 2.035 -3.674 1.00 15.00 C ATOM 129 CG PHE A 7 1.932 1.843 -4.921 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.359 1.272 -6.064 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.276 2.233 -4.933 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.129 1.094 -7.219 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.047 2.055 -6.089 1.00 15.00 C ATOM 134 CZ PHE A 7 3.473 1.485 -7.231 1.00 15.00 C ATOM 0 H PHE A 7 -1.227 1.747 -2.930 1.00 15.00 H new ATOM 0 HA PHE A 7 0.938 -0.125 -3.830 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.257 2.691 -3.885 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.696 2.520 -2.900 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.322 0.969 -6.054 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.719 2.671 -4.051 1.00 15.00 H new ATOM 0 HE1 PHE A 7 1.686 0.655 -8.101 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.084 2.357 -6.099 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.067 1.347 -8.122 1.00 15.00 H new ATOM 144 N GLN A 8 0.706 1.186 -0.811 1.00 15.00 N ATOM 145 CA GLN A 8 1.111 0.964 0.606 1.00 15.00 C ATOM 146 C GLN A 8 0.938 -0.507 0.945 1.00 15.00 C ATOM 147 O GLN A 8 1.684 -1.075 1.701 1.00 15.00 O ATOM 148 CB GLN A 8 0.156 1.826 1.425 1.00 15.00 C ATOM 149 CG GLN A 8 0.458 3.296 1.136 1.00 15.00 C ATOM 150 CD GLN A 8 -0.009 4.157 2.312 1.00 15.00 C ATOM 151 OE1 GLN A 8 -1.176 4.475 2.420 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.860 4.552 3.202 1.00 15.00 N ATOM 0 H GLN A 8 0.100 1.993 -0.957 1.00 15.00 H new ATOM 0 HA GLN A 8 2.151 1.225 0.802 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.878 1.594 1.168 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.275 1.617 2.488 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.527 3.433 0.974 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.046 3.608 0.221 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.840 4.285 3.111 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.559 5.128 3.988 1.00 15.00 H new ATOM 161 N ASN A 9 -0.028 -1.137 0.351 1.00 15.00 N ATOM 162 CA ASN A 9 -0.233 -2.582 0.610 1.00 15.00 C ATOM 163 C ASN A 9 0.901 -3.386 -0.030 1.00 15.00 C ATOM 164 O ASN A 9 1.006 -4.584 0.145 1.00 15.00 O ATOM 165 CB ASN A 9 -1.552 -2.919 -0.079 1.00 15.00 C ATOM 166 CG ASN A 9 -1.986 -4.334 0.306 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.415 -5.304 -0.152 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.980 -4.494 1.136 1.00 15.00 N ATOM 0 H ASN A 9 -0.686 -0.714 -0.304 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.248 -2.815 1.675 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.319 -2.201 0.211 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.438 -2.844 -1.160 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.278 -5.433 1.400 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.459 -3.680 1.521 1.00 15.00 H new ATOM 175 N ARG A 10 1.734 -2.732 -0.796 1.00 15.00 N ATOM 176 CA ARG A 10 2.845 -3.439 -1.485 1.00 15.00 C ATOM 177 C ARG A 10 4.159 -2.663 -1.346 1.00 15.00 C ATOM 178 O ARG A 10 5.175 -3.064 -1.880 1.00 15.00 O ATOM 179 CB ARG A 10 2.447 -3.468 -2.956 1.00 15.00 C ATOM 180 CG ARG A 10 0.987 -3.884 -3.096 1.00 15.00 C ATOM 181 CD ARG A 10 0.839 -5.379 -2.784 1.00 15.00 C ATOM 182 NE ARG A 10 -0.620 -5.667 -2.829 1.00 15.00 N ATOM 183 CZ ARG A 10 -1.397 -5.073 -3.699 1.00 15.00 C ATOM 184 NH1 ARG A 10 -1.165 -5.202 -4.976 1.00 15.00 N ATOM 185 NH2 ARG A 10 -2.403 -4.350 -3.289 1.00 15.00 N ATOM 0 H ARG A 10 1.689 -1.729 -0.973 1.00 15.00 H new ATOM 0 HA ARG A 10 3.001 -4.431 -1.062 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.597 -2.484 -3.401 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.085 -4.164 -3.500 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.366 -3.299 -2.418 1.00 15.00 H new ATOM 0 HG3 ARG A 10 0.636 -3.678 -4.107 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.378 -5.984 -3.512 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.253 -5.615 -1.804 1.00 15.00 H new ATOM 0 HE ARG A 10 -1.021 -6.337 -2.172 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -0.378 -5.766 -5.297 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -1.771 -4.739 -5.654 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -2.584 -4.248 -2.290 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -3.008 -3.887 -3.967 1.00 15.00 H new ATOM 199 N ARG A 11 4.154 -1.546 -0.661 1.00 15.00 N ATOM 200 CA ARG A 11 5.408 -0.760 -0.535 1.00 15.00 C ATOM 201 C ARG A 11 5.851 -0.723 0.915 1.00 15.00 C ATOM 202 O ARG A 11 7.021 -0.786 1.219 1.00 15.00 O ATOM 203 CB ARG A 11 5.048 0.636 -1.053 1.00 15.00 C ATOM 204 CG ARG A 11 3.998 1.301 -0.187 1.00 15.00 C ATOM 205 CD ARG A 11 4.159 2.814 -0.272 1.00 15.00 C ATOM 206 NE ARG A 11 5.385 3.106 0.504 1.00 15.00 N ATOM 207 CZ ARG A 11 5.419 4.125 1.317 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.565 4.202 2.301 1.00 15.00 N ATOM 209 NH2 ARG A 11 6.304 5.067 1.147 1.00 15.00 N ATOM 0 H ARG A 11 3.340 -1.152 -0.189 1.00 15.00 H new ATOM 0 HA ARG A 11 6.238 -1.189 -1.097 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.944 1.256 -1.080 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.681 0.561 -2.077 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.001 1.011 -0.517 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.100 0.970 0.847 1.00 15.00 H new ATOM 0 HD2 ARG A 11 4.257 3.144 -1.306 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.294 3.328 0.146 1.00 15.00 H new ATOM 0 HE ARG A 11 6.206 2.509 0.403 1.00 15.00 H new ATOM 0 HH11 ARG A 11 3.872 3.466 2.434 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.591 4.999 2.937 1.00 15.00 H new ATOM 0 HH21 ARG A 11 6.971 5.007 0.377 1.00 15.00 H new ATOM 0 HH22 ARG A 11 6.330 5.864 1.784 1.00 15.00 H new ATOM 223 N MET A 12 4.917 -0.657 1.804 1.00 15.00 N ATOM 224 CA MET A 12 5.266 -0.655 3.252 1.00 15.00 C ATOM 225 C MET A 12 5.010 -2.053 3.792 1.00 15.00 C ATOM 226 O MET A 12 5.751 -2.559 4.609 1.00 15.00 O ATOM 227 CB MET A 12 4.376 0.386 3.928 1.00 15.00 C ATOM 228 CG MET A 12 3.016 0.406 3.273 1.00 15.00 C ATOM 229 SD MET A 12 1.756 0.861 4.490 1.00 15.00 S ATOM 230 CE MET A 12 2.463 2.460 4.959 1.00 15.00 C ATOM 0 H MET A 12 3.920 -0.604 1.598 1.00 15.00 H new ATOM 0 HA MET A 12 6.310 -0.402 3.437 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.275 0.156 4.989 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.837 1.371 3.858 1.00 15.00 H new ATOM 0 HG2 MET A 12 3.010 1.117 2.447 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.791 -0.574 2.852 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.665 3.132 5.275 1.00 15.00 H new ATOM 0 HE2 MET A 12 3.166 2.320 5.780 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.984 2.892 4.105 1.00 15.00 H new ATOM 240 N LYS A 13 3.999 -2.713 3.283 1.00 15.00 N ATOM 241 CA LYS A 13 3.745 -4.111 3.706 1.00 15.00 C ATOM 242 C LYS A 13 4.848 -4.964 3.086 1.00 15.00 C ATOM 243 O LYS A 13 5.094 -6.090 3.468 1.00 15.00 O ATOM 244 CB LYS A 13 2.395 -4.497 3.112 1.00 15.00 C ATOM 245 CG LYS A 13 1.351 -3.389 3.297 1.00 15.00 C ATOM 246 CD LYS A 13 1.460 -2.710 4.669 1.00 15.00 C ATOM 247 CE LYS A 13 0.684 -3.526 5.703 1.00 15.00 C ATOM 248 NZ LYS A 13 1.538 -3.520 6.922 1.00 15.00 N ATOM 0 H LYS A 13 3.345 -2.340 2.596 1.00 15.00 H new ATOM 0 HA LYS A 13 3.736 -4.242 4.788 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.513 -4.710 2.050 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.039 -5.413 3.584 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.475 -2.642 2.513 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.353 -3.810 3.181 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.506 -2.629 4.965 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.063 -1.696 4.618 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.292 -3.083 5.903 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.507 -4.542 5.351 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.973 -3.816 7.743 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.332 -4.179 6.793 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.907 -2.561 7.083 1.00 15.00 H new ATOM 262 N PHE A 14 5.518 -4.389 2.123 1.00 15.00 N ATOM 263 CA PHE A 14 6.629 -5.070 1.428 1.00 15.00 C ATOM 264 C PHE A 14 7.837 -5.116 2.358 1.00 15.00 C ATOM 265 O PHE A 14 8.759 -5.885 2.165 1.00 15.00 O ATOM 266 CB PHE A 14 6.897 -4.171 0.216 1.00 15.00 C ATOM 267 CG PHE A 14 6.961 -5.009 -1.038 1.00 15.00 C ATOM 268 CD1 PHE A 14 5.851 -5.770 -1.429 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.128 -5.026 -1.812 1.00 15.00 C ATOM 270 CE1 PHE A 14 5.909 -6.546 -2.592 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.185 -5.802 -2.975 1.00 15.00 C ATOM 272 CZ PHE A 14 7.076 -6.562 -3.365 1.00 15.00 C ATOM 0 H PHE A 14 5.328 -3.445 1.785 1.00 15.00 H new ATOM 0 HA PHE A 14 6.412 -6.097 1.136 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.109 -3.423 0.125 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.834 -3.631 0.352 1.00 15.00 H new ATOM 0 HD1 PHE A 14 4.951 -5.758 -0.833 1.00 15.00 H new ATOM 0 HD2 PHE A 14 8.984 -4.440 -1.511 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.054 -7.132 -2.893 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.085 -5.815 -3.572 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.121 -7.161 -4.263 1.00 15.00 H new ATOM 282 N LYS A 15 7.826 -4.299 3.378 1.00 15.00 N ATOM 283 CA LYS A 15 8.956 -4.291 4.342 1.00 15.00 C ATOM 284 C LYS A 15 8.421 -4.125 5.764 1.00 15.00 C ATOM 285 O LYS A 15 9.165 -3.912 6.701 1.00 15.00 O ATOM 286 CB LYS A 15 9.824 -3.092 3.951 1.00 15.00 C ATOM 287 CG LYS A 15 8.955 -1.843 3.766 1.00 15.00 C ATOM 288 CD LYS A 15 9.302 -1.174 2.436 1.00 15.00 C ATOM 289 CE LYS A 15 10.799 -0.853 2.388 1.00 15.00 C ATOM 290 NZ LYS A 15 10.903 0.370 1.543 1.00 15.00 N ATOM 0 H LYS A 15 7.078 -3.636 3.582 1.00 15.00 H new ATOM 0 HA LYS A 15 9.526 -5.220 4.315 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.574 -2.911 4.721 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.361 -3.309 3.028 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.900 -2.115 3.784 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.119 -1.147 4.589 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.036 -1.831 1.608 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.721 -0.259 2.317 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.197 -0.678 3.387 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.366 -1.679 1.959 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.901 0.653 1.463 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.522 0.171 0.596 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.359 1.141 1.980 1.00 15.00 H new ATOM 304 N LYS A 16 7.130 -4.209 5.920 1.00 15.00 N ATOM 305 CA LYS A 16 6.515 -4.049 7.252 1.00 15.00 C ATOM 306 C LYS A 16 7.100 -5.054 8.249 1.00 15.00 C ATOM 307 O LYS A 16 6.746 -4.976 9.415 1.00 15.00 O ATOM 308 CB LYS A 16 5.022 -4.278 7.004 1.00 15.00 C ATOM 309 CG LYS A 16 4.787 -5.678 6.431 1.00 15.00 C ATOM 310 CD LYS A 16 5.041 -6.718 7.513 1.00 15.00 C ATOM 311 CE LYS A 16 3.944 -7.787 7.479 1.00 15.00 C ATOM 312 NZ LYS A 16 3.163 -7.582 8.730 1.00 15.00 N ATOM 313 OXT LYS A 16 7.891 -5.882 7.830 1.00 15.00 O ATOM 0 H LYS A 16 6.469 -4.385 5.163 1.00 15.00 H new ATOM 0 HA LYS A 16 6.704 -3.071 7.695 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.470 -4.162 7.936 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.642 -3.526 6.312 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.765 -5.764 6.061 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.449 -5.851 5.582 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.016 -7.181 7.362 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.063 -6.239 8.492 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.313 -7.676 6.598 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.371 -8.789 7.441 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 2.393 -8.279 8.777 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 3.788 -7.701 9.553 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 2.762 -6.622 8.736 1.00 15.00 H new TER 327 LYS A 16