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 Set 1.1: A 8 GLN : amide:sc= -2.82 K(o=-8.9,f=-12!) USER MOD Set 1.2: A 12 MET CE :methyl -105:sc= -6.07! (180deg=-10.7!) USER MOD Single : A 1 ARG N :NH3+ 131:sc= -0.228 (180deg=-1.46!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -135:sc= -0.735 (180deg=-2.52!) USER MOD Single : A 9 ASN : amide:sc= -0.0426 K(o=-0.043,f=-1.7) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0785 (180deg=-0.273) 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 -5.831 9.128 2.437 1.00 15.00 N ATOM 2 CA ARG A 1 -6.035 8.696 1.023 1.00 15.00 C ATOM 3 C ARG A 1 -6.164 7.172 0.950 1.00 15.00 C ATOM 4 O ARG A 1 -6.204 6.495 1.959 1.00 15.00 O ATOM 5 CB ARG A 1 -4.787 9.171 0.273 1.00 15.00 C ATOM 6 CG ARG A 1 -3.555 8.431 0.800 1.00 15.00 C ATOM 7 CD ARG A 1 -2.291 9.116 0.280 1.00 15.00 C ATOM 8 NE ARG A 1 -2.120 10.312 1.150 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.085 10.402 1.940 1.00 15.00 C ATOM 10 NH1 ARG A 1 0.109 10.151 1.479 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.245 10.742 3.190 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.026 9.784 2.487 1.00 15.00 H new ATOM 0 H2 ARG A 1 -6.688 9.605 2.781 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.636 8.296 3.030 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.946 9.112 0.592 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -4.902 8.990 -0.796 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -4.660 10.246 0.402 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.558 8.427 1.890 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.577 7.390 0.478 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -1.428 8.454 0.344 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -2.398 9.401 -0.767 1.00 15.00 H new ATOM 0 HE ARG A 1 -2.812 11.061 1.129 1.00 15.00 H new ATOM 0 HH11 ARG A 1 0.233 9.885 0.502 1.00 15.00 H new ATOM 0 HH12 ARG A 1 0.919 10.221 2.095 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -2.179 10.937 3.550 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.436 10.812 3.807 1.00 15.00 H new ATOM 27 N GLN A 2 -6.232 6.628 -0.235 1.00 15.00 N ATOM 28 CA GLN A 2 -6.361 5.161 -0.375 1.00 15.00 C ATOM 29 C GLN A 2 -5.585 4.659 -1.585 1.00 15.00 C ATOM 30 O GLN A 2 -4.942 3.640 -1.526 1.00 15.00 O ATOM 31 CB GLN A 2 -7.835 4.919 -0.577 1.00 15.00 C ATOM 32 CG GLN A 2 -8.563 4.988 0.766 1.00 15.00 C ATOM 33 CD GLN A 2 -10.003 4.500 0.594 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.282 3.328 0.747 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.935 5.357 0.278 1.00 15.00 N ATOM 0 H GLN A 2 -6.203 7.145 -1.114 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.964 4.638 0.495 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.244 5.663 -1.261 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -7.993 3.943 -1.036 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.046 4.374 1.504 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.557 6.011 1.142 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.700 6.341 0.150 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.898 5.043 0.159 1.00 15.00 H new ATOM 44 N ILE A 3 -5.646 5.349 -2.689 1.00 15.00 N ATOM 45 CA ILE A 3 -4.901 4.887 -3.895 1.00 15.00 C ATOM 46 C ILE A 3 -3.566 4.276 -3.484 1.00 15.00 C ATOM 47 O ILE A 3 -3.159 3.244 -3.984 1.00 15.00 O ATOM 48 CB ILE A 3 -4.680 6.117 -4.764 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.503 7.350 -3.886 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.887 6.315 -5.683 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.375 8.215 -4.439 1.00 15.00 C ATOM 0 H ILE A 3 -6.178 6.211 -2.809 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.457 4.122 -4.437 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.781 5.974 -5.364 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.431 7.922 -3.853 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.277 7.051 -2.863 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.730 7.196 -6.306 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.008 5.438 -6.319 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.785 6.453 -5.080 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.250 9.096 -3.810 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.448 7.642 -4.449 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.620 8.526 -5.455 1.00 15.00 H new ATOM 63 N LYS A 4 -2.896 4.896 -2.554 1.00 15.00 N ATOM 64 CA LYS A 4 -1.607 4.348 -2.079 1.00 15.00 C ATOM 65 C LYS A 4 -1.857 3.054 -1.329 1.00 15.00 C ATOM 66 O LYS A 4 -1.080 2.133 -1.397 1.00 15.00 O ATOM 67 CB LYS A 4 -1.042 5.416 -1.148 1.00 15.00 C ATOM 68 CG LYS A 4 -0.200 6.381 -1.964 1.00 15.00 C ATOM 69 CD LYS A 4 -1.112 7.151 -2.905 1.00 15.00 C ATOM 70 CE LYS A 4 -0.363 8.353 -3.492 1.00 15.00 C ATOM 71 NZ LYS A 4 0.066 9.167 -2.317 1.00 15.00 N ATOM 0 H LYS A 4 -3.191 5.762 -2.104 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.916 4.123 -2.892 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.852 5.950 -0.650 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.437 4.955 -0.367 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.331 7.069 -1.306 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.555 5.837 -2.531 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.455 6.498 -3.708 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.998 7.490 -2.369 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.496 8.031 -4.081 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.006 8.930 -4.156 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -0.132 10.171 -2.500 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -0.456 8.859 -1.472 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 1.086 9.039 -2.159 1.00 15.00 H new ATOM 85 N ILE A 5 -2.955 2.964 -0.640 1.00 15.00 N ATOM 86 CA ILE A 5 -3.278 1.714 0.088 1.00 15.00 C ATOM 87 C ILE A 5 -3.147 0.562 -0.891 1.00 15.00 C ATOM 88 O ILE A 5 -2.760 -0.536 -0.548 1.00 15.00 O ATOM 89 CB ILE A 5 -4.723 1.902 0.528 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.771 2.843 1.735 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.331 0.551 0.920 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.585 3.821 1.741 1.00 15.00 C ATOM 0 H ILE A 5 -3.647 3.708 -0.550 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.630 1.505 0.939 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.293 2.329 -0.297 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.705 3.404 1.722 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.764 2.257 2.654 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.365 0.695 1.234 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.302 -0.123 0.064 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.759 0.119 1.742 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.655 4.472 2.613 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.651 3.260 1.780 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.607 4.425 0.834 1.00 15.00 H new ATOM 104 N PHE A 6 -3.436 0.842 -2.129 1.00 15.00 N ATOM 105 CA PHE A 6 -3.295 -0.207 -3.177 1.00 15.00 C ATOM 106 C PHE A 6 -1.803 -0.463 -3.386 1.00 15.00 C ATOM 107 O PHE A 6 -1.362 -1.586 -3.543 1.00 15.00 O ATOM 108 CB PHE A 6 -3.930 0.382 -4.437 1.00 15.00 C ATOM 109 CG PHE A 6 -4.651 -0.709 -5.194 1.00 15.00 C ATOM 110 CD1 PHE A 6 -3.957 -1.489 -6.127 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.013 -0.938 -4.964 1.00 15.00 C ATOM 112 CE1 PHE A 6 -4.624 -2.501 -6.827 1.00 15.00 C ATOM 113 CE2 PHE A 6 -6.679 -1.949 -5.664 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.986 -2.731 -6.596 1.00 15.00 C ATOM 0 H PHE A 6 -3.763 1.749 -2.461 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.772 -1.151 -2.914 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.628 1.176 -4.169 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.163 0.831 -5.068 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -2.907 -1.310 -6.306 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.549 -0.334 -4.247 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -4.088 -3.104 -7.545 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -7.729 -2.127 -5.485 1.00 15.00 H new ATOM 0 HZ PHE A 6 -6.501 -3.511 -7.136 1.00 15.00 H new ATOM 124 N PHE A 7 -1.026 0.585 -3.353 1.00 15.00 N ATOM 125 CA PHE A 7 0.450 0.448 -3.509 1.00 15.00 C ATOM 126 C PHE A 7 1.067 0.177 -2.144 1.00 15.00 C ATOM 127 O PHE A 7 1.797 -0.770 -1.972 1.00 15.00 O ATOM 128 CB PHE A 7 0.913 1.800 -4.060 1.00 15.00 C ATOM 129 CG PHE A 7 1.522 1.620 -5.434 1.00 15.00 C ATOM 130 CD1 PHE A 7 0.898 0.794 -6.379 1.00 15.00 C ATOM 131 CD2 PHE A 7 2.711 2.282 -5.765 1.00 15.00 C ATOM 132 CE1 PHE A 7 1.462 0.632 -7.651 1.00 15.00 C ATOM 133 CE2 PHE A 7 3.275 2.119 -7.035 1.00 15.00 C ATOM 134 CZ PHE A 7 2.651 1.294 -7.978 1.00 15.00 C ATOM 0 H PHE A 7 -1.355 1.542 -3.223 1.00 15.00 H new ATOM 0 HA PHE A 7 0.740 -0.370 -4.168 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.069 2.488 -4.115 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.644 2.246 -3.385 1.00 15.00 H new ATOM 0 HD1 PHE A 7 -0.019 0.282 -6.126 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.193 2.919 -5.039 1.00 15.00 H new ATOM 0 HE1 PHE A 7 0.980 -0.003 -8.379 1.00 15.00 H new ATOM 0 HE2 PHE A 7 4.192 2.630 -7.288 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.087 1.168 -8.958 1.00 15.00 H new ATOM 144 N GLN A 8 0.764 0.990 -1.164 1.00 15.00 N ATOM 145 CA GLN A 8 1.307 0.760 0.206 1.00 15.00 C ATOM 146 C GLN A 8 1.171 -0.723 0.542 1.00 15.00 C ATOM 147 O GLN A 8 2.030 -1.317 1.155 1.00 15.00 O ATOM 148 CB GLN A 8 0.429 1.611 1.122 1.00 15.00 C ATOM 149 CG GLN A 8 0.646 3.093 0.800 1.00 15.00 C ATOM 150 CD GLN A 8 0.005 3.956 1.890 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.698 3.455 2.746 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.219 5.243 1.896 1.00 15.00 N ATOM 0 H GLN A 8 0.160 1.807 -1.256 1.00 15.00 H new ATOM 0 HA GLN A 8 2.359 1.026 0.307 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.620 1.348 0.986 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.675 1.414 2.166 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.712 3.308 0.732 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.210 3.332 -0.170 1.00 15.00 H new ATOM 0 HE21 GLN A 8 0.809 5.665 1.179 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.203 5.827 2.618 1.00 15.00 H new ATOM 161 N ASN A 9 0.120 -1.339 0.068 1.00 15.00 N ATOM 162 CA ASN A 9 -0.060 -2.803 0.294 1.00 15.00 C ATOM 163 C ASN A 9 1.135 -3.551 -0.307 1.00 15.00 C ATOM 164 O ASN A 9 1.315 -4.736 -0.105 1.00 15.00 O ATOM 165 CB ASN A 9 -1.342 -3.166 -0.455 1.00 15.00 C ATOM 166 CG ASN A 9 -1.683 -4.636 -0.201 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.485 -5.138 0.887 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.193 -5.351 -1.166 1.00 15.00 N ATOM 0 H ASN A 9 -0.623 -0.890 -0.467 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.123 -3.064 1.350 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.162 -2.529 -0.124 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.214 -2.991 -1.523 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.425 -6.331 -1.006 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.359 -4.930 -2.080 1.00 15.00 H new ATOM 175 N ARG A 10 1.944 -2.848 -1.056 1.00 15.00 N ATOM 176 CA ARG A 10 3.131 -3.469 -1.699 1.00 15.00 C ATOM 177 C ARG A 10 4.392 -2.656 -1.373 1.00 15.00 C ATOM 178 O ARG A 10 5.479 -2.976 -1.813 1.00 15.00 O ATOM 179 CB ARG A 10 2.858 -3.426 -3.213 1.00 15.00 C ATOM 180 CG ARG A 10 1.377 -3.173 -3.485 1.00 15.00 C ATOM 181 CD ARG A 10 1.015 -3.661 -4.895 1.00 15.00 C ATOM 182 NE ARG A 10 1.330 -5.116 -4.928 1.00 15.00 N ATOM 183 CZ ARG A 10 1.133 -5.871 -3.878 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.064 -5.986 -3.370 1.00 15.00 N ATOM 185 NH2 ARG A 10 2.134 -6.511 -3.337 1.00 15.00 N ATOM 0 H ARG A 10 1.827 -1.854 -1.250 1.00 15.00 H new ATOM 0 HA ARG A 10 3.293 -4.487 -1.345 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.457 -2.641 -3.674 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.161 -4.368 -3.670 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.768 -3.691 -2.744 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.157 -2.110 -3.391 1.00 15.00 H new ATOM 0 HD2 ARG A 10 -0.040 -3.487 -5.108 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.586 -3.122 -5.651 1.00 15.00 H new ATOM 0 HE ARG A 10 1.705 -5.530 -5.782 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -0.847 -5.487 -3.792 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -0.216 -6.575 -2.551 1.00 15.00 H new ATOM 0 HH21 ARG A 10 3.070 -6.422 -3.733 1.00 15.00 H new ATOM 0 HH22 ARG A 10 1.980 -7.100 -2.518 1.00 15.00 H new ATOM 199 N ARG A 11 4.251 -1.598 -0.615 1.00 15.00 N ATOM 200 CA ARG A 11 5.421 -0.750 -0.266 1.00 15.00 C ATOM 201 C ARG A 11 5.659 -0.841 1.221 1.00 15.00 C ATOM 202 O ARG A 11 6.743 -1.124 1.677 1.00 15.00 O ATOM 203 CB ARG A 11 5.009 0.680 -0.624 1.00 15.00 C ATOM 204 CG ARG A 11 4.048 0.670 -1.797 1.00 15.00 C ATOM 205 CD ARG A 11 4.565 1.596 -2.892 1.00 15.00 C ATOM 206 NE ARG A 11 4.650 2.928 -2.250 1.00 15.00 N ATOM 207 CZ ARG A 11 4.141 3.975 -2.839 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.727 4.484 -3.889 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.046 4.515 -2.377 1.00 15.00 N ATOM 0 H ARG A 11 3.363 -1.286 -0.221 1.00 15.00 H new ATOM 0 HA ARG A 11 6.328 -1.056 -0.788 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.539 1.157 0.236 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.892 1.269 -0.873 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.942 -0.343 -2.184 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.059 0.992 -1.472 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.538 1.270 -3.259 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.891 1.612 -3.748 1.00 15.00 H new ATOM 0 HE ARG A 11 5.108 3.027 -1.344 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.583 4.063 -4.249 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.328 5.303 -4.349 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.589 4.118 -1.556 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.648 5.334 -2.837 1.00 15.00 H new ATOM 223 N MET A 12 4.630 -0.617 1.978 1.00 15.00 N ATOM 224 CA MET A 12 4.784 -0.701 3.461 1.00 15.00 C ATOM 225 C MET A 12 4.671 -2.153 3.892 1.00 15.00 C ATOM 226 O MET A 12 5.377 -2.606 4.771 1.00 15.00 O ATOM 227 CB MET A 12 3.687 0.154 4.093 1.00 15.00 C ATOM 228 CG MET A 12 2.371 -0.074 3.388 1.00 15.00 C ATOM 229 SD MET A 12 1.007 0.381 4.491 1.00 15.00 S ATOM 230 CE MET A 12 -0.342 -0.295 3.492 1.00 15.00 C ATOM 0 H MET A 12 3.695 -0.381 1.645 1.00 15.00 H new ATOM 0 HA MET A 12 5.758 -0.331 3.782 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.588 -0.093 5.150 1.00 15.00 H new ATOM 0 HB3 MET A 12 3.960 1.208 4.036 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.328 0.520 2.475 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.281 -1.119 3.093 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.878 0.520 3.005 1.00 15.00 H new ATOM 0 HE2 MET A 12 0.066 -0.965 2.735 1.00 15.00 H new ATOM 0 HE3 MET A 12 -1.028 -0.848 4.134 1.00 15.00 H new ATOM 240 N LYS A 13 3.825 -2.902 3.244 1.00 15.00 N ATOM 241 CA LYS A 13 3.710 -4.344 3.577 1.00 15.00 C ATOM 242 C LYS A 13 4.949 -5.046 3.028 1.00 15.00 C ATOM 243 O LYS A 13 5.262 -6.168 3.370 1.00 15.00 O ATOM 244 CB LYS A 13 2.458 -4.833 2.860 1.00 15.00 C ATOM 245 CG LYS A 13 1.305 -3.832 3.004 1.00 15.00 C ATOM 246 CD LYS A 13 1.226 -3.243 4.420 1.00 15.00 C ATOM 247 CE LYS A 13 0.391 -4.165 5.312 1.00 15.00 C ATOM 248 NZ LYS A 13 1.389 -4.945 6.097 1.00 15.00 N ATOM 0 H LYS A 13 3.209 -2.577 2.499 1.00 15.00 H new ATOM 0 HA LYS A 13 3.642 -4.537 4.648 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.678 -4.987 1.804 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.157 -5.798 3.267 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.434 -3.025 2.283 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.364 -4.327 2.764 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.228 -3.129 4.834 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.779 -2.249 4.387 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.266 -3.593 5.966 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.244 -4.821 4.717 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.915 -5.407 6.899 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.822 -5.668 5.487 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.127 -4.305 6.453 1.00 15.00 H new ATOM 262 N PHE A 14 5.658 -4.353 2.180 1.00 15.00 N ATOM 263 CA PHE A 14 6.896 -4.895 1.577 1.00 15.00 C ATOM 264 C PHE A 14 8.023 -4.814 2.603 1.00 15.00 C ATOM 265 O PHE A 14 9.048 -5.455 2.475 1.00 15.00 O ATOM 266 CB PHE A 14 7.157 -3.961 0.396 1.00 15.00 C ATOM 267 CG PHE A 14 7.415 -4.774 -0.849 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.405 -5.588 -1.376 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.665 -4.717 -1.477 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.644 -6.343 -2.530 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.904 -5.471 -2.632 1.00 15.00 C ATOM 272 CZ PHE A 14 7.893 -6.285 -3.158 1.00 15.00 C ATOM 0 H PHE A 14 5.419 -3.409 1.876 1.00 15.00 H new ATOM 0 HA PHE A 14 6.823 -5.937 1.267 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.300 -3.305 0.242 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.014 -3.321 0.608 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.441 -5.633 -0.892 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.445 -4.091 -1.070 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.864 -6.970 -2.936 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.868 -5.425 -3.117 1.00 15.00 H new ATOM 0 HZ PHE A 14 8.077 -6.868 -4.048 1.00 15.00 H new ATOM 282 N LYS A 15 7.824 -4.034 3.633 1.00 15.00 N ATOM 283 CA LYS A 15 8.863 -3.911 4.691 1.00 15.00 C ATOM 284 C LYS A 15 8.193 -3.869 6.063 1.00 15.00 C ATOM 285 O LYS A 15 8.824 -3.615 7.070 1.00 15.00 O ATOM 286 CB LYS A 15 9.596 -2.595 4.411 1.00 15.00 C ATOM 287 CG LYS A 15 8.597 -1.471 4.120 1.00 15.00 C ATOM 288 CD LYS A 15 9.004 -0.751 2.836 1.00 15.00 C ATOM 289 CE LYS A 15 10.405 -0.154 2.995 1.00 15.00 C ATOM 290 NZ LYS A 15 10.332 1.182 2.340 1.00 15.00 N ATOM 0 H LYS A 15 6.984 -3.476 3.785 1.00 15.00 H new ATOM 0 HA LYS A 15 9.554 -4.754 4.686 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.213 -2.327 5.269 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.268 -2.720 3.562 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.592 -1.880 4.018 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.572 -0.767 4.952 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.989 -1.448 1.998 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.287 0.038 2.608 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.678 -0.064 4.046 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.158 -0.784 2.523 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.257 1.653 2.408 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.077 1.064 1.339 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.612 1.763 2.815 1.00 15.00 H new ATOM 304 N LYS A 16 6.913 -4.105 6.098 1.00 15.00 N ATOM 305 CA LYS A 16 6.169 -4.075 7.374 1.00 15.00 C ATOM 306 C LYS A 16 6.822 -4.994 8.412 1.00 15.00 C ATOM 307 O LYS A 16 7.710 -5.742 8.037 1.00 15.00 O ATOM 308 CB LYS A 16 4.757 -4.536 6.993 1.00 15.00 C ATOM 309 CG LYS A 16 4.800 -5.934 6.369 1.00 15.00 C ATOM 310 CD LYS A 16 5.169 -6.956 7.438 1.00 15.00 C ATOM 311 CE LYS A 16 4.274 -8.191 7.309 1.00 15.00 C ATOM 312 NZ LYS A 16 4.695 -9.088 8.420 1.00 15.00 N ATOM 313 OXT LYS A 16 6.422 -4.932 9.563 1.00 15.00 O ATOM 0 H LYS A 16 6.346 -4.321 5.278 1.00 15.00 H new ATOM 0 HA LYS A 16 6.159 -3.089 7.839 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.120 -4.545 7.877 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.315 -3.831 6.289 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.831 -6.180 5.934 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.529 -5.960 5.559 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.216 -7.242 7.334 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.056 -6.516 8.429 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.220 -7.926 7.393 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.404 -8.674 6.341 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.126 -9.958 8.398 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.701 -9.329 8.309 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.553 -8.604 9.330 1.00 15.00 H new TER 327 LYS A 16