USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 hydrogens (2 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 ALA N :NH3+ -144:sc= -0.0976 (180deg=-1.09) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0192) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0818) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.059 K(o=-0.059,f=-0.69) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.376 -8.838 -5.083 1.00 0.00 N ATOM 2 CA ALA A 1 8.718 -10.248 -4.762 1.00 0.00 C ATOM 3 C ALA A 1 9.330 -10.359 -3.370 1.00 0.00 C ATOM 4 O ALA A 1 8.764 -10.994 -2.481 1.00 0.00 O ATOM 5 CB ALA A 1 9.674 -10.809 -5.803 1.00 0.00 C ATOM 0 H1 ALA A 1 7.500 -8.812 -5.643 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.239 -8.305 -4.201 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.149 -8.409 -5.630 1.00 0.00 H new ATOM 0 HA ALA A 1 7.797 -10.832 -4.776 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.916 -11.843 -5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.204 -10.772 -6.786 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.588 -10.215 -5.815 1.00 0.00 H new ATOM 13 N LYS A 2 10.490 -9.736 -3.189 1.00 0.00 N ATOM 14 CA LYS A 2 11.180 -9.765 -1.904 1.00 0.00 C ATOM 15 C LYS A 2 10.823 -8.547 -1.052 1.00 0.00 C ATOM 16 O LYS A 2 11.264 -8.431 0.092 1.00 0.00 O ATOM 17 CB LYS A 2 12.693 -9.824 -2.118 1.00 0.00 C ATOM 18 CG LYS A 2 13.258 -8.592 -2.806 1.00 0.00 C ATOM 19 CD LYS A 2 13.846 -7.615 -1.801 1.00 0.00 C ATOM 20 CE LYS A 2 15.325 -7.875 -1.573 1.00 0.00 C ATOM 21 NZ LYS A 2 16.180 -6.972 -2.392 1.00 0.00 N ATOM 0 H LYS A 2 10.972 -9.205 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 2 10.855 -10.659 -1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.184 -9.948 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.933 -10.705 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.028 -8.892 -3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.471 -8.099 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.706 -6.595 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.311 -7.698 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.559 -7.738 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.553 -8.912 -1.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.182 -7.181 -2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.975 -7.120 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.981 -5.983 -2.140 1.00 0.00 H new ATOM 35 N LYS A 3 10.024 -7.641 -1.610 1.00 0.00 N ATOM 36 CA LYS A 3 9.616 -6.439 -0.892 1.00 0.00 C ATOM 37 C LYS A 3 8.561 -5.672 -1.661 1.00 0.00 C ATOM 38 O LYS A 3 8.529 -4.442 -1.640 1.00 0.00 O ATOM 39 CB LYS A 3 10.823 -5.542 -0.613 1.00 0.00 C ATOM 40 CG LYS A 3 10.575 -4.508 0.474 1.00 0.00 C ATOM 41 CD LYS A 3 11.823 -3.685 0.759 1.00 0.00 C ATOM 42 CE LYS A 3 12.208 -3.740 2.229 1.00 0.00 C ATOM 43 NZ LYS A 3 11.813 -2.501 2.954 1.00 0.00 N ATOM 0 H LYS A 3 9.648 -7.717 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 3 9.183 -6.751 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.669 -6.165 -0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.105 -5.029 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.764 -3.847 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.252 -5.009 1.387 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.649 -4.055 0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.651 -2.649 0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.732 -4.602 2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.285 -3.884 2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.093 -2.579 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.287 -1.681 2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.782 -2.376 2.892 1.00 0.00 H new ATOM 57 N VAL A 4 7.651 -6.410 -2.284 1.00 0.00 N ATOM 58 CA VAL A 4 6.543 -5.788 -2.992 1.00 0.00 C ATOM 59 C VAL A 4 5.683 -5.063 -1.966 1.00 0.00 C ATOM 60 O VAL A 4 4.849 -4.220 -2.296 1.00 0.00 O ATOM 61 CB VAL A 4 5.689 -6.823 -3.753 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.144 -7.874 -2.798 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.558 -6.136 -4.506 1.00 0.00 C ATOM 0 H VAL A 4 7.658 -7.430 -2.313 1.00 0.00 H new ATOM 0 HA VAL A 4 6.940 -5.096 -3.734 1.00 0.00 H new ATOM 0 HB VAL A 4 6.326 -7.324 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.544 -8.595 -3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.973 -8.389 -2.312 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.524 -7.392 -2.042 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.967 -6.883 -5.036 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.921 -5.604 -3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.975 -5.428 -5.222 1.00 0.00 H new ATOM 73 N PHE A 5 5.939 -5.406 -0.703 1.00 0.00 N ATOM 74 CA PHE A 5 5.266 -4.829 0.443 1.00 0.00 C ATOM 75 C PHE A 5 5.176 -3.316 0.331 1.00 0.00 C ATOM 76 O PHE A 5 4.262 -2.688 0.864 1.00 0.00 O ATOM 77 CB PHE A 5 6.037 -5.230 1.702 1.00 0.00 C ATOM 78 CG PHE A 5 5.323 -4.903 2.983 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.268 -5.686 3.422 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.707 -3.812 3.746 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.609 -5.388 4.599 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.051 -3.508 4.924 1.00 0.00 C ATOM 83 CZ PHE A 5 4.001 -4.297 5.351 1.00 0.00 C ATOM 0 H PHE A 5 6.635 -6.108 -0.452 1.00 0.00 H new ATOM 0 HA PHE A 5 4.244 -5.206 0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.233 -6.302 1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.005 -4.729 1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.957 -6.539 2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.528 -3.192 3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.789 -6.007 4.931 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.359 -2.655 5.510 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.487 -4.062 6.271 1.00 0.00 H new ATOM 93 N LYS A 6 6.130 -2.748 -0.378 1.00 0.00 N ATOM 94 CA LYS A 6 6.179 -1.309 -0.590 1.00 0.00 C ATOM 95 C LYS A 6 4.991 -0.860 -1.427 1.00 0.00 C ATOM 96 O LYS A 6 4.370 0.164 -1.144 1.00 0.00 O ATOM 97 CB LYS A 6 7.488 -0.916 -1.280 1.00 0.00 C ATOM 98 CG LYS A 6 8.062 0.404 -0.791 1.00 0.00 C ATOM 99 CD LYS A 6 9.581 0.419 -0.880 1.00 0.00 C ATOM 100 CE LYS A 6 10.086 1.643 -1.627 1.00 0.00 C ATOM 101 NZ LYS A 6 9.740 2.907 -0.920 1.00 0.00 N ATOM 0 H LYS A 6 6.890 -3.263 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 6 6.133 -0.814 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.224 -1.704 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.318 -0.852 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.654 1.222 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.755 0.575 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.005 0.404 0.124 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.925 -0.484 -1.385 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.168 1.577 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.658 1.659 -2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.229 3.704 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.712 3.060 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.037 2.841 0.074 1.00 0.00 H new ATOM 115 N ARG A 7 4.669 -1.643 -2.453 1.00 0.00 N ATOM 116 CA ARG A 7 3.542 -1.330 -3.319 1.00 0.00 C ATOM 117 C ARG A 7 2.249 -1.334 -2.517 1.00 0.00 C ATOM 118 O ARG A 7 1.332 -0.559 -2.790 1.00 0.00 O ATOM 119 CB ARG A 7 3.451 -2.337 -4.467 1.00 0.00 C ATOM 120 CG ARG A 7 4.041 -1.828 -5.772 1.00 0.00 C ATOM 121 CD ARG A 7 3.375 -2.475 -6.976 1.00 0.00 C ATOM 122 NE ARG A 7 2.924 -1.483 -7.950 1.00 0.00 N ATOM 123 CZ ARG A 7 2.518 -1.785 -9.181 1.00 0.00 C ATOM 124 NH1 ARG A 7 2.506 -3.046 -9.593 1.00 0.00 N ATOM 125 NH2 ARG A 7 2.122 -0.822 -10.003 1.00 0.00 N ATOM 0 H ARG A 7 5.172 -2.495 -2.702 1.00 0.00 H new ATOM 0 HA ARG A 7 3.695 -0.337 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.967 -3.253 -4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.405 -2.598 -4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.923 -0.746 -5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.111 -2.034 -5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.076 -3.160 -7.454 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.524 -3.070 -6.644 1.00 0.00 H new ATOM 0 HE ARG A 7 2.920 -0.502 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.809 -3.791 -8.965 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.194 -3.271 -10.538 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.129 0.149 -9.691 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.811 -1.053 -10.947 1.00 0.00 H new ATOM 139 N LEU A 8 2.186 -2.208 -1.516 1.00 0.00 N ATOM 140 CA LEU A 8 1.009 -2.304 -0.666 1.00 0.00 C ATOM 141 C LEU A 8 0.831 -1.022 0.135 1.00 0.00 C ATOM 142 O LEU A 8 -0.289 -0.636 0.468 1.00 0.00 O ATOM 143 CB LEU A 8 1.125 -3.503 0.276 1.00 0.00 C ATOM 144 CG LEU A 8 0.644 -4.834 -0.307 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.564 -5.968 0.118 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.788 -5.117 0.124 1.00 0.00 C ATOM 0 H LEU A 8 2.935 -2.857 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 8 0.135 -2.445 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.167 -3.611 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.554 -3.292 1.180 1.00 0.00 H new ATOM 0 HG LEU A 8 0.669 -4.763 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.206 -6.906 -0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.574 -5.770 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.572 -6.042 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.114 -6.067 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.837 -5.168 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.439 -4.319 -0.231 1.00 0.00 H new ATOM 158 N GLU A 9 1.943 -0.357 0.433 1.00 0.00 N ATOM 159 CA GLU A 9 1.899 0.890 1.182 1.00 0.00 C ATOM 160 C GLU A 9 1.247 1.981 0.344 1.00 0.00 C ATOM 161 O GLU A 9 0.584 2.872 0.874 1.00 0.00 O ATOM 162 CB GLU A 9 3.307 1.316 1.601 1.00 0.00 C ATOM 163 CG GLU A 9 3.358 1.987 2.964 1.00 0.00 C ATOM 164 CD GLU A 9 4.776 2.253 3.430 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.631 2.575 2.577 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.033 2.137 4.646 1.00 0.00 O ATOM 0 H GLU A 9 2.880 -0.660 0.168 1.00 0.00 H new ATOM 0 HA GLU A 9 1.305 0.733 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.955 0.439 1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.709 2.000 0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.811 2.929 2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.852 1.356 3.695 1.00 0.00 H new ATOM 173 N LYS A 10 1.430 1.897 -0.971 1.00 0.00 N ATOM 174 CA LYS A 10 0.845 2.872 -1.879 1.00 0.00 C ATOM 175 C LYS A 10 -0.665 2.699 -1.930 1.00 0.00 C ATOM 176 O LYS A 10 -1.414 3.666 -1.788 1.00 0.00 O ATOM 177 CB LYS A 10 1.442 2.730 -3.281 1.00 0.00 C ATOM 178 CG LYS A 10 2.961 2.695 -3.294 1.00 0.00 C ATOM 179 CD LYS A 10 3.500 2.381 -4.680 1.00 0.00 C ATOM 180 CE LYS A 10 4.933 2.860 -4.842 1.00 0.00 C ATOM 181 NZ LYS A 10 5.711 1.987 -5.764 1.00 0.00 N ATOM 0 H LYS A 10 1.976 1.167 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 10 1.074 3.871 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.062 1.816 -3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.101 3.561 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.351 3.657 -2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.315 1.945 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.453 1.306 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.870 2.855 -5.433 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.933 3.881 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.420 2.883 -3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.683 2.348 -5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.733 1.018 -5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.261 1.985 -6.702 1.00 0.00 H new ATOM 195 N LEU A 11 -1.112 1.460 -2.109 1.00 0.00 N ATOM 196 CA LEU A 11 -2.539 1.178 -2.146 1.00 0.00 C ATOM 197 C LEU A 11 -3.140 1.389 -0.764 1.00 0.00 C ATOM 198 O LEU A 11 -4.320 1.712 -0.630 1.00 0.00 O ATOM 199 CB LEU A 11 -2.802 -0.250 -2.631 1.00 0.00 C ATOM 200 CG LEU A 11 -2.116 -1.349 -1.819 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.904 -1.649 -0.553 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.952 -2.607 -2.660 1.00 0.00 C ATOM 0 H LEU A 11 -0.512 0.644 -2.229 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.011 1.863 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.877 -0.429 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.477 -0.330 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.126 -0.997 -1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.400 -2.434 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.970 -0.748 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.908 -1.981 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.462 -3.380 -2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.932 -2.961 -2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.344 -2.382 -3.536 1.00 0.00 H new ATOM 214 N PHE A 12 -2.310 1.226 0.265 1.00 0.00 N ATOM 215 CA PHE A 12 -2.752 1.422 1.635 1.00 0.00 C ATOM 216 C PHE A 12 -2.947 2.908 1.906 1.00 0.00 C ATOM 217 O PHE A 12 -3.796 3.298 2.708 1.00 0.00 O ATOM 218 CB PHE A 12 -1.735 0.837 2.615 1.00 0.00 C ATOM 219 CG PHE A 12 -2.211 0.828 4.040 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.247 -0.005 4.432 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.624 1.652 4.986 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.688 -0.016 5.742 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.060 1.646 6.297 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.093 0.811 6.676 1.00 0.00 C ATOM 0 H PHE A 12 -1.330 0.959 0.171 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.701 0.905 1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.497 -0.183 2.313 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.811 1.411 2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.715 -0.653 3.706 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.816 2.307 4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.496 -0.670 6.035 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.594 2.294 7.025 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.435 0.804 7.700 1.00 0.00 H new ATOM 234 N SER A 13 -2.161 3.736 1.219 1.00 0.00 N ATOM 235 CA SER A 13 -2.258 5.180 1.377 1.00 0.00 C ATOM 236 C SER A 13 -3.597 5.680 0.852 1.00 0.00 C ATOM 237 O SER A 13 -4.184 6.610 1.407 1.00 0.00 O ATOM 238 CB SER A 13 -1.111 5.877 0.641 1.00 0.00 C ATOM 239 OG SER A 13 -0.617 6.975 1.389 1.00 0.00 O ATOM 0 H SER A 13 -1.454 3.430 0.551 1.00 0.00 H new ATOM 0 HA SER A 13 -2.186 5.417 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.306 5.165 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.457 6.223 -0.333 1.00 0.00 H new ATOM 0 HG SER A 13 0.116 7.402 0.898 1.00 0.00 H new ATOM 245 N LYS A 14 -4.082 5.051 -0.215 1.00 0.00 N ATOM 246 CA LYS A 14 -5.360 5.431 -0.801 1.00 0.00 C ATOM 247 C LYS A 14 -6.496 5.118 0.163 1.00 0.00 C ATOM 248 O LYS A 14 -7.448 5.888 0.290 1.00 0.00 O ATOM 249 CB LYS A 14 -5.578 4.703 -2.129 1.00 0.00 C ATOM 250 CG LYS A 14 -4.513 5.009 -3.171 1.00 0.00 C ATOM 251 CD LYS A 14 -5.041 5.932 -4.259 1.00 0.00 C ATOM 252 CE LYS A 14 -5.150 5.215 -5.595 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.071 4.047 -5.526 1.00 0.00 N ATOM 0 H LYS A 14 -3.611 4.280 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.347 6.504 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.598 3.629 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.555 4.977 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.652 5.471 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.165 4.079 -3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.020 6.314 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.380 6.793 -4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.505 5.913 -6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.161 4.880 -5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.291 3.721 -6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.616 3.277 -4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.950 4.326 -5.046 1.00 0.00 H new ATOM 267 N ILE A 15 -6.379 3.989 0.855 1.00 0.00 N ATOM 268 CA ILE A 15 -7.388 3.585 1.822 1.00 0.00 C ATOM 269 C ILE A 15 -7.409 4.553 2.998 1.00 0.00 C ATOM 270 O ILE A 15 -8.449 4.772 3.619 1.00 0.00 O ATOM 271 CB ILE A 15 -7.134 2.157 2.343 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.989 1.183 1.173 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.261 1.718 3.268 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.565 -0.208 1.593 1.00 0.00 C ATOM 0 H ILE A 15 -5.597 3.341 0.763 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.352 3.600 1.314 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.204 2.155 2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.940 1.120 0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.258 1.580 0.469 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.065 0.707 3.626 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.321 2.399 4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.205 1.733 2.724 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.482 -0.845 0.712 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.599 -0.158 2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.308 -0.625 2.273 1.00 0.00 H new ATOM 286 N GLN A 16 -6.251 5.141 3.290 1.00 0.00 N ATOM 287 CA GLN A 16 -6.135 6.096 4.382 1.00 0.00 C ATOM 288 C GLN A 16 -6.880 7.382 4.041 1.00 0.00 C ATOM 289 O GLN A 16 -7.422 8.050 4.922 1.00 0.00 O ATOM 290 CB GLN A 16 -4.663 6.400 4.671 1.00 0.00 C ATOM 291 CG GLN A 16 -4.320 6.386 6.152 1.00 0.00 C ATOM 292 CD GLN A 16 -3.022 7.108 6.456 1.00 0.00 C ATOM 293 OE1 GLN A 16 -3.025 8.271 6.859 1.00 0.00 O ATOM 294 NE2 GLN A 16 -1.902 6.420 6.263 1.00 0.00 N ATOM 0 H GLN A 16 -5.382 4.971 2.784 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.582 5.658 5.274 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.041 5.668 4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.414 7.377 4.258 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.130 6.851 6.713 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.246 5.354 6.495 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.946 5.458 5.928 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.998 6.854 6.450 1.00 0.00 H new ATOM 303 N ASN A 17 -6.908 7.719 2.754 1.00 0.00 N ATOM 304 CA ASN A 17 -7.593 8.921 2.297 1.00 0.00 C ATOM 305 C ASN A 17 -9.105 8.743 2.388 1.00 0.00 C ATOM 306 O ASN A 17 -9.833 9.682 2.711 1.00 0.00 O ATOM 307 CB ASN A 17 -7.189 9.249 0.858 1.00 0.00 C ATOM 308 CG ASN A 17 -6.919 10.727 0.656 1.00 0.00 C ATOM 309 OD1 ASN A 17 -7.477 11.573 1.356 1.00 0.00 O ATOM 310 ND2 ASN A 17 -6.060 11.046 -0.305 1.00 0.00 N ATOM 0 H ASN A 17 -6.465 7.177 2.012 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.300 9.749 2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.297 8.680 0.595 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.981 8.931 0.180 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.839 12.025 -0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.621 10.312 -0.861 1.00 0.00 H new ATOM 317 N TRP A 18 -9.570 7.530 2.104 1.00 0.00 N ATOM 318 CA TRP A 18 -10.995 7.225 2.156 1.00 0.00 C ATOM 319 C TRP A 18 -11.421 6.857 3.575 1.00 0.00 C ATOM 320 O TRP A 18 -12.573 7.060 3.960 1.00 0.00 O ATOM 321 CB TRP A 18 -11.329 6.083 1.194 1.00 0.00 C ATOM 322 CG TRP A 18 -12.352 6.455 0.164 1.00 0.00 C ATOM 323 CD1 TRP A 18 -12.118 7.026 -1.053 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.771 6.283 0.262 1.00 0.00 C ATOM 325 NE1 TRP A 18 -13.305 7.220 -1.719 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.333 6.772 -0.932 1.00 0.00 C ATOM 327 CE3 TRP A 18 -14.620 5.762 1.243 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -15.705 6.755 -1.170 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -15.982 5.747 1.005 1.00 0.00 C ATOM 330 CH2 TRP A 18 -16.512 6.240 -0.193 1.00 0.00 C ATOM 0 H TRP A 18 -8.980 6.742 1.835 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.544 8.116 1.852 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.417 5.763 0.691 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.693 5.230 1.766 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -11.143 7.287 -1.437 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -13.404 7.630 -2.647 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -14.219 5.378 2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -16.117 7.135 -2.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -16.648 5.348 1.756 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -17.580 6.213 -0.349 1.00 0.00 H new ATOM 341 N LYS A 19 -10.485 6.314 4.348 1.00 0.00 N ATOM 342 CA LYS A 19 -10.763 5.917 5.724 1.00 0.00 C ATOM 343 C LYS A 19 -11.281 7.097 6.540 1.00 0.00 C ATOM 344 O LYS A 19 -11.447 8.200 6.020 1.00 0.00 O ATOM 345 CB LYS A 19 -9.502 5.346 6.377 1.00 0.00 C ATOM 346 CG LYS A 19 -9.277 3.872 6.081 1.00 0.00 C ATOM 347 CD LYS A 19 -9.780 2.991 7.216 1.00 0.00 C ATOM 348 CE LYS A 19 -11.053 2.255 6.830 1.00 0.00 C ATOM 349 NZ LYS A 19 -12.052 2.258 7.934 1.00 0.00 N ATOM 0 H LYS A 19 -9.527 6.139 4.044 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.535 5.148 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.637 5.913 6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.567 5.485 7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.788 3.603 5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.214 3.690 5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.009 2.269 7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.966 3.604 8.098 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.488 2.721 5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.811 1.227 6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.905 1.746 7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.647 1.791 8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.303 3.239 8.173 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.537 6.861 7.822 1.00 0.00 N TER 366 NH2 A 20