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+ -148:sc= -0.566 (180deg=-0.694) USER MOD Single : A 2 GLN : amide:sc= -0.0541 X(o=-0.054,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -148:sc= -0.196 (180deg=-0.813) USER MOD Single : A 8 GLN : amide:sc= -2.42 K(o=-2.4,f=-6.9!) USER MOD Single : A 9 ASN : amide:sc= -1.12 K(o=-1.1,f=-2.4!) USER MOD Single : A 12 MET CE :methyl -102:sc= -7.69! (180deg=-13.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0427) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.528 9.228 -0.615 1.00 15.00 N ATOM 2 CA ARG A 1 -6.053 8.741 0.696 1.00 15.00 C ATOM 3 C ARG A 1 -6.191 7.214 0.684 1.00 15.00 C ATOM 4 O ARG A 1 -6.176 6.575 1.717 1.00 15.00 O ATOM 5 CB ARG A 1 -7.419 9.419 0.863 1.00 15.00 C ATOM 6 CG ARG A 1 -8.419 8.868 -0.162 1.00 15.00 C ATOM 7 CD ARG A 1 -9.145 10.030 -0.849 1.00 15.00 C ATOM 8 NE ARG A 1 -10.523 10.010 -0.287 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.530 10.409 -1.015 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.435 11.506 -1.717 1.00 15.00 N ATOM 11 NH2 ARG A 1 -12.633 9.712 -1.042 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.949 10.078 -0.463 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.945 8.486 -1.053 1.00 15.00 H new ATOM 0 H3 ARG A 1 -6.324 9.459 -1.243 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.384 8.983 1.522 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -7.794 9.252 1.873 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.315 10.497 0.736 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -7.898 8.262 -0.904 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -9.140 8.217 0.332 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.650 10.980 -0.646 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -9.158 9.902 -1.931 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.680 9.685 0.667 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -10.573 12.052 -1.697 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.222 11.817 -2.286 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -12.708 8.855 -0.494 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -13.420 10.024 -1.611 1.00 15.00 H new ATOM 27 N GLN A 2 -6.325 6.627 -0.475 1.00 15.00 N ATOM 28 CA GLN A 2 -6.464 5.156 -0.553 1.00 15.00 C ATOM 29 C GLN A 2 -5.678 4.607 -1.735 1.00 15.00 C ATOM 30 O GLN A 2 -5.027 3.596 -1.627 1.00 15.00 O ATOM 31 CB GLN A 2 -7.941 4.917 -0.758 1.00 15.00 C ATOM 32 CG GLN A 2 -8.685 5.149 0.554 1.00 15.00 C ATOM 33 CD GLN A 2 -10.016 4.394 0.527 1.00 15.00 C ATOM 34 OE1 GLN A 2 -11.070 4.998 0.562 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.012 3.091 0.466 1.00 15.00 N ATOM 0 H GLN A 2 -6.343 7.111 -1.372 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.082 4.662 0.340 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.324 5.586 -1.528 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.110 3.899 -1.108 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.079 4.808 1.393 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.862 6.215 0.700 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -9.127 2.585 0.437 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -10.894 2.579 0.448 1.00 15.00 H new ATOM 44 N ILE A 3 -5.731 5.254 -2.865 1.00 15.00 N ATOM 45 CA ILE A 3 -4.970 4.751 -4.041 1.00 15.00 C ATOM 46 C ILE A 3 -3.625 4.191 -3.581 1.00 15.00 C ATOM 47 O ILE A 3 -3.182 3.153 -4.031 1.00 15.00 O ATOM 48 CB ILE A 3 -4.764 5.941 -4.965 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.635 7.220 -4.144 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.959 6.063 -5.913 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.513 8.081 -4.712 1.00 15.00 C ATOM 0 H ILE A 3 -6.267 6.107 -3.025 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.505 3.952 -4.554 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.852 5.792 -5.542 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.575 7.772 -4.161 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.428 6.976 -3.102 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.812 6.916 -6.576 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.047 5.153 -6.507 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.870 6.207 -5.333 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.422 8.994 -4.124 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.574 7.529 -4.671 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.739 8.337 -5.747 1.00 15.00 H new ATOM 63 N LYS A 4 -2.996 4.865 -2.659 1.00 15.00 N ATOM 64 CA LYS A 4 -1.704 4.374 -2.127 1.00 15.00 C ATOM 65 C LYS A 4 -1.938 3.098 -1.347 1.00 15.00 C ATOM 66 O LYS A 4 -1.145 2.190 -1.383 1.00 15.00 O ATOM 67 CB LYS A 4 -1.204 5.481 -1.202 1.00 15.00 C ATOM 68 CG LYS A 4 -0.385 6.469 -2.010 1.00 15.00 C ATOM 69 CD LYS A 4 -1.305 7.194 -2.974 1.00 15.00 C ATOM 70 CE LYS A 4 -0.616 8.463 -3.486 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.117 8.110 -4.845 1.00 15.00 N ATOM 0 H LYS A 4 -3.327 5.740 -2.252 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.982 4.154 -2.913 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.047 5.987 -0.731 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.599 5.057 -0.401 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.106 7.182 -1.348 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.401 5.949 -2.557 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.558 6.543 -3.811 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.240 7.451 -2.476 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.312 9.301 -3.527 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.202 8.760 -2.830 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.761 8.633 -5.039 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.072 7.088 -4.891 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.834 8.362 -5.555 1.00 15.00 H new ATOM 85 N ILE A 5 -3.038 3.008 -0.662 1.00 15.00 N ATOM 86 CA ILE A 5 -3.342 1.774 0.100 1.00 15.00 C ATOM 87 C ILE A 5 -3.166 0.594 -0.843 1.00 15.00 C ATOM 88 O ILE A 5 -2.765 -0.485 -0.460 1.00 15.00 O ATOM 89 CB ILE A 5 -4.798 1.941 0.509 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.895 2.919 1.682 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.380 0.588 0.935 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.739 3.932 1.675 1.00 15.00 C ATOM 0 H ILE A 5 -3.744 3.742 -0.597 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.704 1.607 0.968 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.361 2.328 -0.340 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.845 3.451 1.635 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.887 2.364 2.620 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.423 0.716 1.226 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.319 -0.113 0.102 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.813 0.198 1.780 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.843 4.609 2.523 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.790 3.401 1.749 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.763 4.505 0.748 1.00 15.00 H new ATOM 104 N PHE A 6 -3.439 0.833 -2.094 1.00 15.00 N ATOM 105 CA PHE A 6 -3.261 -0.241 -3.113 1.00 15.00 C ATOM 106 C PHE A 6 -1.761 -0.445 -3.332 1.00 15.00 C ATOM 107 O PHE A 6 -1.284 -1.549 -3.505 1.00 15.00 O ATOM 108 CB PHE A 6 -3.932 0.287 -4.381 1.00 15.00 C ATOM 109 CG PHE A 6 -4.072 -0.836 -5.381 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.915 -1.920 -5.104 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.358 -0.795 -6.584 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.044 -2.962 -6.031 1.00 15.00 C ATOM 113 CE2 PHE A 6 -3.487 -1.837 -7.512 1.00 15.00 C ATOM 114 CZ PHE A 6 -4.330 -2.919 -7.235 1.00 15.00 C ATOM 0 H PHE A 6 -3.778 1.724 -2.456 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.694 -1.196 -2.817 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.912 0.700 -4.142 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.341 1.097 -4.808 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.466 -1.952 -4.175 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.707 0.040 -6.797 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.694 -3.798 -5.817 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -2.936 -1.805 -8.440 1.00 15.00 H new ATOM 0 HZ PHE A 6 -4.430 -3.722 -7.950 1.00 15.00 H new ATOM 124 N PHE A 7 -1.020 0.630 -3.297 1.00 15.00 N ATOM 125 CA PHE A 7 0.457 0.547 -3.467 1.00 15.00 C ATOM 126 C PHE A 7 1.103 0.318 -2.105 1.00 15.00 C ATOM 127 O PHE A 7 1.959 -0.527 -1.949 1.00 15.00 O ATOM 128 CB PHE A 7 0.861 1.910 -4.029 1.00 15.00 C ATOM 129 CG PHE A 7 1.742 1.722 -5.242 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.040 1.219 -5.093 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.261 2.052 -6.514 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.857 1.044 -6.217 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.077 1.877 -7.638 1.00 15.00 C ATOM 134 CZ PHE A 7 3.376 1.374 -7.489 1.00 15.00 C ATOM 0 H PHE A 7 -1.381 1.573 -3.156 1.00 15.00 H new ATOM 0 HA PHE A 7 0.768 -0.268 -4.121 1.00 15.00 H new ATOM 0 HB2 PHE A 7 -0.028 2.481 -4.298 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.390 2.485 -3.269 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.411 0.966 -4.111 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.260 2.442 -6.629 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.858 0.655 -6.102 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.705 2.130 -8.620 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.006 1.241 -8.356 1.00 15.00 H new ATOM 144 N GLN A 8 0.681 1.056 -1.113 1.00 15.00 N ATOM 145 CA GLN A 8 1.237 0.873 0.254 1.00 15.00 C ATOM 146 C GLN A 8 1.141 -0.599 0.624 1.00 15.00 C ATOM 147 O GLN A 8 2.018 -1.156 1.247 1.00 15.00 O ATOM 148 CB GLN A 8 0.355 1.724 1.164 1.00 15.00 C ATOM 149 CG GLN A 8 0.533 3.201 0.800 1.00 15.00 C ATOM 150 CD GLN A 8 -0.009 4.075 1.933 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.988 4.773 1.762 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.591 4.064 3.092 1.00 15.00 N ATOM 0 H GLN A 8 -0.030 1.782 -1.194 1.00 15.00 H new ATOM 0 HA GLN A 8 2.283 1.169 0.336 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.690 1.433 1.053 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.623 1.559 2.208 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.587 3.420 0.630 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.007 3.424 -0.129 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.413 3.478 3.235 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.238 4.642 3.855 1.00 15.00 H new ATOM 161 N ASN A 9 0.101 -1.248 0.183 1.00 15.00 N ATOM 162 CA ASN A 9 -0.040 -2.704 0.453 1.00 15.00 C ATOM 163 C ASN A 9 1.162 -3.436 -0.152 1.00 15.00 C ATOM 164 O ASN A 9 1.369 -4.614 0.067 1.00 15.00 O ATOM 165 CB ASN A 9 -1.322 -3.115 -0.266 1.00 15.00 C ATOM 166 CG ASN A 9 -1.659 -4.572 0.065 1.00 15.00 C ATOM 167 OD1 ASN A 9 -0.914 -5.243 0.751 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.764 -5.092 -0.396 1.00 15.00 N ATOM 0 H ASN A 9 -0.659 -0.831 -0.354 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.080 -2.939 1.517 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.143 -2.465 0.036 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.200 -2.996 -1.343 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.001 -6.060 -0.180 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.391 -4.530 -0.972 1.00 15.00 H new ATOM 175 N ARG A 10 1.945 -2.731 -0.924 1.00 15.00 N ATOM 176 CA ARG A 10 3.130 -3.343 -1.574 1.00 15.00 C ATOM 177 C ARG A 10 4.378 -2.489 -1.321 1.00 15.00 C ATOM 178 O ARG A 10 5.430 -2.746 -1.874 1.00 15.00 O ATOM 179 CB ARG A 10 2.805 -3.337 -3.062 1.00 15.00 C ATOM 180 CG ARG A 10 1.422 -3.940 -3.284 1.00 15.00 C ATOM 181 CD ARG A 10 1.449 -5.435 -2.944 1.00 15.00 C ATOM 182 NE ARG A 10 0.061 -5.933 -3.139 1.00 15.00 N ATOM 183 CZ ARG A 10 -0.676 -5.496 -4.128 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.623 -6.085 -5.291 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.465 -4.471 -3.951 1.00 15.00 N ATOM 0 H ARG A 10 1.808 -1.742 -1.132 1.00 15.00 H new ATOM 0 HA ARG A 10 3.333 -4.343 -1.190 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.835 -2.318 -3.447 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.554 -3.907 -3.611 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.688 -3.429 -2.661 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.115 -3.798 -4.320 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.147 -5.968 -3.589 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.779 -5.594 -1.917 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.321 -6.624 -2.493 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -0.007 -6.886 -5.429 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -1.198 -5.744 -6.062 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.507 -4.011 -3.042 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -2.039 -4.130 -4.722 1.00 15.00 H new ATOM 199 N ARG A 11 4.276 -1.465 -0.505 1.00 15.00 N ATOM 200 CA ARG A 11 5.453 -0.608 -0.251 1.00 15.00 C ATOM 201 C ARG A 11 5.786 -0.656 1.231 1.00 15.00 C ATOM 202 O ARG A 11 6.931 -0.685 1.621 1.00 15.00 O ATOM 203 CB ARG A 11 5.004 0.789 -0.720 1.00 15.00 C ATOM 204 CG ARG A 11 4.502 1.649 0.432 1.00 15.00 C ATOM 205 CD ARG A 11 5.577 2.651 0.847 1.00 15.00 C ATOM 206 NE ARG A 11 6.819 1.863 1.040 1.00 15.00 N ATOM 207 CZ ARG A 11 7.528 2.014 2.126 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.937 2.105 3.285 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.829 2.074 2.050 1.00 15.00 N ATOM 0 H ARG A 11 3.426 -1.195 -0.010 1.00 15.00 H new ATOM 0 HA ARG A 11 6.360 -0.916 -0.772 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.838 1.291 -1.210 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.214 0.684 -1.464 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.597 2.178 0.133 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.237 1.017 1.279 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.715 3.415 0.082 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.296 3.167 1.765 1.00 15.00 H new ATOM 0 HE ARG A 11 7.120 1.202 0.323 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.920 2.058 3.344 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.492 2.223 4.133 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.291 2.003 1.143 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.384 2.192 2.897 1.00 15.00 H new ATOM 223 N MET A 12 4.782 -0.696 2.050 1.00 15.00 N ATOM 224 CA MET A 12 5.027 -0.778 3.518 1.00 15.00 C ATOM 225 C MET A 12 4.836 -2.223 3.947 1.00 15.00 C ATOM 226 O MET A 12 5.540 -2.727 4.799 1.00 15.00 O ATOM 227 CB MET A 12 4.030 0.158 4.209 1.00 15.00 C ATOM 228 CG MET A 12 2.738 0.249 3.421 1.00 15.00 C ATOM 229 SD MET A 12 1.389 0.722 4.538 1.00 15.00 S ATOM 230 CE MET A 12 0.047 -0.163 3.704 1.00 15.00 C ATOM 0 H MET A 12 3.801 -0.676 1.772 1.00 15.00 H new ATOM 0 HA MET A 12 6.038 -0.472 3.788 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.822 -0.205 5.216 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.468 1.151 4.312 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.837 0.982 2.621 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.517 -0.709 2.950 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.544 0.541 3.118 1.00 15.00 H new ATOM 0 HE2 MET A 12 0.467 -0.922 3.044 1.00 15.00 H new ATOM 0 HE3 MET A 12 -0.591 -0.641 4.447 1.00 15.00 H new ATOM 240 N LYS A 13 3.934 -2.914 3.304 1.00 15.00 N ATOM 241 CA LYS A 13 3.751 -4.352 3.612 1.00 15.00 C ATOM 242 C LYS A 13 4.939 -5.093 3.000 1.00 15.00 C ATOM 243 O LYS A 13 5.214 -6.238 3.297 1.00 15.00 O ATOM 244 CB LYS A 13 2.457 -4.762 2.923 1.00 15.00 C ATOM 245 CG LYS A 13 1.364 -3.701 3.104 1.00 15.00 C ATOM 246 CD LYS A 13 1.358 -3.112 4.522 1.00 15.00 C ATOM 247 CE LYS A 13 0.385 -3.902 5.401 1.00 15.00 C ATOM 248 NZ LYS A 13 1.126 -4.150 6.669 1.00 15.00 N ATOM 0 H LYS A 13 3.319 -2.541 2.581 1.00 15.00 H new ATOM 0 HA LYS A 13 3.700 -4.569 4.679 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.643 -4.917 1.860 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.113 -5.713 3.329 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.514 -2.900 2.380 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.391 -4.144 2.892 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.361 -3.150 4.947 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.065 -2.063 4.490 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.530 -3.338 5.582 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.093 -4.838 4.925 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.523 -4.688 7.324 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.989 -4.694 6.466 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.384 -3.241 7.104 1.00 15.00 H new ATOM 262 N PHE A 14 5.650 -4.401 2.149 1.00 15.00 N ATOM 263 CA PHE A 14 6.844 -4.968 1.487 1.00 15.00 C ATOM 264 C PHE A 14 7.993 -5.005 2.491 1.00 15.00 C ATOM 265 O PHE A 14 8.973 -5.699 2.309 1.00 15.00 O ATOM 266 CB PHE A 14 7.135 -3.979 0.354 1.00 15.00 C ATOM 267 CG PHE A 14 7.305 -4.728 -0.947 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.256 -5.508 -1.448 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.512 -4.641 -1.652 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.414 -6.201 -2.654 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.669 -5.335 -2.858 1.00 15.00 C ATOM 272 CZ PHE A 14 7.619 -6.115 -3.360 1.00 15.00 C ATOM 0 H PHE A 14 5.440 -3.439 1.883 1.00 15.00 H new ATOM 0 HA PHE A 14 6.707 -5.984 1.117 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.320 -3.261 0.267 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.038 -3.411 0.578 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.325 -5.575 -0.904 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.321 -4.039 -1.266 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.605 -6.803 -3.040 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.600 -5.269 -3.401 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.740 -6.649 -4.291 1.00 15.00 H new ATOM 282 N LYS A 15 7.862 -4.265 3.560 1.00 15.00 N ATOM 283 CA LYS A 15 8.926 -4.254 4.597 1.00 15.00 C ATOM 284 C LYS A 15 8.291 -4.232 5.986 1.00 15.00 C ATOM 285 O LYS A 15 8.955 -4.040 6.985 1.00 15.00 O ATOM 286 CB LYS A 15 9.730 -2.973 4.356 1.00 15.00 C ATOM 287 CG LYS A 15 8.793 -1.777 4.168 1.00 15.00 C ATOM 288 CD LYS A 15 9.198 -1.005 2.911 1.00 15.00 C ATOM 289 CE LYS A 15 10.651 -0.532 3.030 1.00 15.00 C ATOM 290 NZ LYS A 15 11.091 -0.292 1.627 1.00 15.00 N ATOM 0 H LYS A 15 7.060 -3.667 3.757 1.00 15.00 H new ATOM 0 HA LYS A 15 9.562 -5.138 4.540 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.396 -2.791 5.199 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.358 -3.092 3.473 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.762 -2.119 4.081 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.840 -1.124 5.040 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.085 -1.640 2.032 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.538 -0.148 2.772 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.723 0.377 3.628 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.273 -1.284 3.516 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.995 0.222 1.630 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.212 -1.203 1.141 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.373 0.273 1.130 1.00 15.00 H new ATOM 304 N LYS A 16 7.002 -4.416 6.046 1.00 15.00 N ATOM 305 CA LYS A 16 6.295 -4.399 7.341 1.00 15.00 C ATOM 306 C LYS A 16 6.894 -5.430 8.304 1.00 15.00 C ATOM 307 O LYS A 16 7.718 -6.214 7.863 1.00 15.00 O ATOM 308 CB LYS A 16 4.841 -4.717 6.977 1.00 15.00 C ATOM 309 CG LYS A 16 4.748 -6.082 6.289 1.00 15.00 C ATOM 310 CD LYS A 16 5.023 -7.184 7.306 1.00 15.00 C ATOM 311 CE LYS A 16 3.994 -8.308 7.148 1.00 15.00 C ATOM 312 NZ LYS A 16 4.796 -9.562 7.116 1.00 15.00 N ATOM 313 OXT LYS A 16 6.517 -5.416 9.464 1.00 15.00 O ATOM 0 H LYS A 16 6.405 -4.580 5.235 1.00 15.00 H new ATOM 0 HA LYS A 16 6.379 -3.445 7.862 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.225 -4.714 7.877 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.447 -3.943 6.318 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.758 -6.214 5.852 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.467 -6.139 5.472 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.029 -7.578 7.165 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.978 -6.778 8.316 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.285 -8.314 7.976 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.414 -8.187 6.233 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.160 -10.378 7.010 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.457 -9.531 6.314 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.332 -9.654 8.003 1.00 15.00 H new TER 327 LYS A 16