USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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 2 THR OG1 : rot 180:sc= -0.852 USER MOD Set 1.2: A 5 GLN : amide:sc= -0.0194 X(o=-0.87,f=-1.1) USER MOD Single : A 1 GLU N :NH3+ -120:sc= 0 (180deg=-0.318) USER MOD Single : A 7 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.6!) USER MOD Single : A 13 MET CE :methyl 141:sc= -1.43 (180deg=-3.83!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 30:sc= -0.0822 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.313 -8.442 -3.024 1.00 0.00 N ATOM 2 CA GLU A 1 -6.778 -7.221 -3.732 1.00 0.00 C ATOM 3 C GLU A 1 -8.013 -6.629 -3.058 1.00 0.00 C ATOM 4 O GLU A 1 -9.052 -6.442 -3.693 1.00 0.00 O ATOM 5 CB GLU A 1 -7.092 -7.590 -5.184 1.00 0.00 C ATOM 6 CG GLU A 1 -7.199 -6.389 -6.108 1.00 0.00 C ATOM 7 CD GLU A 1 -6.824 -6.719 -7.540 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.619 -6.666 -7.864 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.734 -7.031 -8.335 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.340 -8.298 -2.686 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.936 -8.632 -2.213 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.337 -9.252 -3.676 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.993 -6.466 -3.698 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.314 -8.256 -5.557 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.029 -8.146 -5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.219 -6.006 -6.083 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.550 -5.594 -5.741 1.00 0.00 H new ATOM 18 N THR A 2 -7.892 -6.335 -1.768 1.00 0.00 N ATOM 19 CA THR A 2 -8.997 -5.764 -1.006 1.00 0.00 C ATOM 20 C THR A 2 -8.590 -4.437 -0.370 1.00 0.00 C ATOM 21 O THR A 2 -7.403 -4.130 -0.264 1.00 0.00 O ATOM 22 CB THR A 2 -9.456 -6.738 0.081 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.592 -6.683 1.203 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.510 -8.177 -0.384 1.00 0.00 C ATOM 0 H THR A 2 -7.040 -6.483 -1.228 1.00 0.00 H new ATOM 0 HA THR A 2 -9.822 -5.583 -1.695 1.00 0.00 H new ATOM 0 HB THR A 2 -10.465 -6.420 0.342 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.904 -7.312 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.843 -8.812 0.437 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.208 -8.264 -1.217 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.518 -8.492 -0.707 1.00 0.00 H new ATOM 32 N PRO A 3 -9.574 -3.632 0.067 1.00 0.00 N ATOM 33 CA PRO A 3 -9.307 -2.336 0.698 1.00 0.00 C ATOM 34 C PRO A 3 -8.321 -2.454 1.855 1.00 0.00 C ATOM 35 O PRO A 3 -7.598 -1.508 2.166 1.00 0.00 O ATOM 36 CB PRO A 3 -10.682 -1.898 1.209 1.00 0.00 C ATOM 37 CG PRO A 3 -11.656 -2.607 0.333 1.00 0.00 C ATOM 38 CD PRO A 3 -11.017 -3.922 -0.016 1.00 0.00 C ATOM 0 HA PRO A 3 -8.853 -1.629 0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.820 -2.170 2.255 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.803 -0.817 1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.605 -2.758 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.869 -2.026 -0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.310 -4.708 0.680 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.303 -4.256 -1.013 1.00 0.00 H new ATOM 46 N ALA A 4 -8.299 -3.622 2.488 1.00 0.00 N ATOM 47 CA ALA A 4 -7.408 -3.867 3.607 1.00 0.00 C ATOM 48 C ALA A 4 -5.965 -4.023 3.139 1.00 0.00 C ATOM 49 O ALA A 4 -5.033 -3.571 3.804 1.00 0.00 O ATOM 50 CB ALA A 4 -7.853 -5.103 4.376 1.00 0.00 C ATOM 0 H ALA A 4 -8.892 -4.414 2.241 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.454 -3.003 4.271 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.176 -5.275 5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.864 -4.952 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.838 -5.969 3.714 1.00 0.00 H new ATOM 56 N GLN A 5 -5.788 -4.667 1.989 1.00 0.00 N ATOM 57 CA GLN A 5 -4.459 -4.886 1.430 1.00 0.00 C ATOM 58 C GLN A 5 -3.836 -3.574 0.966 1.00 0.00 C ATOM 59 O GLN A 5 -2.706 -3.248 1.331 1.00 0.00 O ATOM 60 CB GLN A 5 -4.530 -5.871 0.261 1.00 0.00 C ATOM 61 CG GLN A 5 -5.356 -7.111 0.560 1.00 0.00 C ATOM 62 CD GLN A 5 -4.905 -7.824 1.819 1.00 0.00 C ATOM 63 OE1 GLN A 5 -3.710 -7.930 2.093 1.00 0.00 O ATOM 64 NE2 GLN A 5 -5.863 -8.317 2.595 1.00 0.00 N ATOM 0 H GLN A 5 -6.549 -5.046 1.426 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.830 -5.306 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.953 -5.363 -0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.519 -6.175 -0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.404 -6.829 0.663 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.292 -7.798 -0.284 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.842 -8.206 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.620 -8.806 3.456 1.00 0.00 H new ATOM 73 N ARG A 6 -4.580 -2.824 0.158 1.00 0.00 N ATOM 74 CA ARG A 6 -4.104 -1.551 -0.359 1.00 0.00 C ATOM 75 C ARG A 6 -3.730 -0.606 0.776 1.00 0.00 C ATOM 76 O ARG A 6 -2.714 0.086 0.716 1.00 0.00 O ATOM 77 CB ARG A 6 -5.177 -0.906 -1.235 1.00 0.00 C ATOM 78 CG ARG A 6 -6.537 -0.804 -0.565 1.00 0.00 C ATOM 79 CD ARG A 6 -6.718 0.536 0.133 1.00 0.00 C ATOM 80 NE ARG A 6 -7.890 1.258 -0.358 1.00 0.00 N ATOM 81 CZ ARG A 6 -7.899 1.995 -1.466 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.801 2.115 -2.203 1.00 0.00 N ATOM 83 NH2 ARG A 6 -9.009 2.616 -1.839 1.00 0.00 N ATOM 0 H ARG A 6 -5.518 -3.080 -0.152 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.213 -1.741 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.847 0.093 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.278 -1.483 -2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.321 -0.936 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.648 -1.610 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.816 0.375 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.827 1.146 -0.018 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.753 1.193 0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.943 1.641 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.815 2.682 -3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.856 2.529 -1.277 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.017 3.181 -2.688 1.00 0.00 H new ATOM 97 N GLN A 7 -4.561 -0.587 1.810 1.00 0.00 N ATOM 98 CA GLN A 7 -4.329 0.270 2.969 1.00 0.00 C ATOM 99 C GLN A 7 -2.931 0.053 3.538 1.00 0.00 C ATOM 100 O GLN A 7 -2.366 0.937 4.181 1.00 0.00 O ATOM 101 CB GLN A 7 -5.378 0.001 4.048 1.00 0.00 C ATOM 102 CG GLN A 7 -5.817 1.249 4.796 1.00 0.00 C ATOM 103 CD GLN A 7 -7.285 1.219 5.172 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.938 0.178 5.085 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.814 2.363 5.591 1.00 0.00 N ATOM 0 H GLN A 7 -5.405 -1.157 1.871 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.411 1.307 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.251 -0.462 3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.976 -0.718 4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.217 1.356 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.622 2.126 4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.236 3.202 5.648 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.798 2.403 5.856 1.00 0.00 H new ATOM 114 N ALA A 8 -2.376 -1.131 3.295 1.00 0.00 N ATOM 115 CA ALA A 8 -1.048 -1.463 3.780 1.00 0.00 C ATOM 116 C ALA A 8 -0.003 -0.539 3.169 1.00 0.00 C ATOM 117 O ALA A 8 0.804 0.061 3.879 1.00 0.00 O ATOM 118 CB ALA A 8 -0.720 -2.916 3.469 1.00 0.00 C ATOM 0 H ALA A 8 -2.829 -1.875 2.764 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.033 -1.325 4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.278 -3.151 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.448 -3.565 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.755 -3.074 2.391 1.00 0.00 H new ATOM 124 N ARG A 9 -0.026 -0.431 1.845 1.00 0.00 N ATOM 125 CA ARG A 9 0.912 0.415 1.131 1.00 0.00 C ATOM 126 C ARG A 9 0.420 1.860 1.089 1.00 0.00 C ATOM 127 O ARG A 9 1.217 2.797 1.067 1.00 0.00 O ATOM 128 CB ARG A 9 1.130 -0.110 -0.292 1.00 0.00 C ATOM 129 CG ARG A 9 -0.089 0.033 -1.191 1.00 0.00 C ATOM 130 CD ARG A 9 -0.402 -1.263 -1.921 1.00 0.00 C ATOM 131 NE ARG A 9 -1.430 -1.081 -2.944 1.00 0.00 N ATOM 132 CZ ARG A 9 -1.239 -0.408 -4.076 1.00 0.00 C ATOM 133 NH1 ARG A 9 -0.061 0.147 -4.335 1.00 0.00 N ATOM 134 NH2 ARG A 9 -2.227 -0.290 -4.951 1.00 0.00 N ATOM 0 H ARG A 9 -0.689 -0.923 1.246 1.00 0.00 H new ATOM 0 HA ARG A 9 1.862 0.391 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.967 0.424 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.412 -1.162 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.950 0.331 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.085 0.827 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.507 -1.646 -2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.734 -2.013 -1.203 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.348 -1.494 -2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.703 0.059 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.080 0.662 -5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.134 -0.715 -4.757 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.081 0.226 -5.819 1.00 0.00 H new ATOM 148 N LEU A 10 -0.899 2.028 1.079 1.00 0.00 N ATOM 149 CA LEU A 10 -1.504 3.354 1.040 1.00 0.00 C ATOM 150 C LEU A 10 -0.997 4.222 2.188 1.00 0.00 C ATOM 151 O LEU A 10 -0.995 5.450 2.097 1.00 0.00 O ATOM 152 CB LEU A 10 -3.029 3.242 1.104 1.00 0.00 C ATOM 153 CG LEU A 10 -3.789 4.211 0.197 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.667 3.788 -1.259 1.00 0.00 C ATOM 155 CD2 LEU A 10 -5.251 4.292 0.611 1.00 0.00 C ATOM 0 H LEU A 10 -1.570 1.260 1.097 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.219 3.828 0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.314 2.223 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.347 3.407 2.133 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.346 5.201 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.214 4.489 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.616 3.783 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.083 2.788 -1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.777 4.986 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.706 3.305 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.319 4.644 1.640 1.00 0.00 H new ATOM 167 N LEU A 11 -0.568 3.576 3.268 1.00 0.00 N ATOM 168 CA LEU A 11 -0.058 4.290 4.432 1.00 0.00 C ATOM 169 C LEU A 11 1.467 4.335 4.419 1.00 0.00 C ATOM 170 O LEU A 11 2.104 4.465 5.465 1.00 0.00 O ATOM 171 CB LEU A 11 -0.551 3.625 5.719 1.00 0.00 C ATOM 172 CG LEU A 11 -0.931 4.592 6.842 1.00 0.00 C ATOM 173 CD1 LEU A 11 -1.650 3.857 7.963 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.300 5.311 7.373 1.00 0.00 C ATOM 0 H LEU A 11 -0.564 2.560 3.361 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.432 5.313 4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.418 3.008 5.482 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.227 2.955 6.085 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.611 5.339 6.433 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.912 4.563 8.752 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.557 3.396 7.573 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.997 3.085 8.369 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.007 5.994 8.171 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.008 4.580 7.763 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.768 5.875 6.566 1.00 0.00 H new ATOM 185 N ARG A 12 2.048 4.229 3.228 1.00 0.00 N ATOM 186 CA ARG A 12 3.496 4.258 3.075 1.00 0.00 C ATOM 187 C ARG A 12 3.888 4.160 1.608 1.00 0.00 C ATOM 188 O ARG A 12 4.879 3.524 1.251 1.00 0.00 O ATOM 189 CB ARG A 12 4.135 3.121 3.864 1.00 0.00 C ATOM 190 CG ARG A 12 4.771 3.565 5.171 1.00 0.00 C ATOM 191 CD ARG A 12 6.277 3.723 5.032 1.00 0.00 C ATOM 192 NE ARG A 12 6.891 4.221 6.261 1.00 0.00 N ATOM 193 CZ ARG A 12 7.138 3.462 7.326 1.00 0.00 C ATOM 194 NH1 ARG A 12 6.823 2.172 7.319 1.00 0.00 N ATOM 195 NH2 ARG A 12 7.701 3.995 8.402 1.00 0.00 N ATOM 0 H ARG A 12 1.535 4.122 2.353 1.00 0.00 H new ATOM 0 HA ARG A 12 3.859 5.208 3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.377 2.368 4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.894 2.643 3.245 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.332 4.511 5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.551 2.835 5.950 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.720 2.762 4.769 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.496 4.409 4.214 1.00 0.00 H new ATOM 0 HE ARG A 12 7.145 5.208 6.305 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.389 1.757 6.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.015 1.596 8.138 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.944 4.986 8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.891 3.414 9.219 1.00 0.00 H new ATOM 209 N MET A 13 3.096 4.798 0.770 1.00 0.00 N ATOM 210 CA MET A 13 3.336 4.802 -0.669 1.00 0.00 C ATOM 211 C MET A 13 4.443 5.786 -1.033 1.00 0.00 C ATOM 212 O MET A 13 4.509 6.890 -0.493 1.00 0.00 O ATOM 213 CB MET A 13 2.049 5.157 -1.420 1.00 0.00 C ATOM 214 CG MET A 13 1.657 4.132 -2.471 1.00 0.00 C ATOM 215 SD MET A 13 0.488 4.787 -3.677 1.00 0.00 S ATOM 216 CE MET A 13 -0.901 3.683 -3.438 1.00 0.00 C ATOM 0 H MET A 13 2.273 5.326 1.059 1.00 0.00 H new ATOM 0 HA MET A 13 3.655 3.802 -0.963 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.235 5.259 -0.702 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.174 6.128 -1.900 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.552 3.787 -2.989 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.218 3.263 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.831 4.248 -3.505 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.889 2.911 -4.208 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.830 3.217 -2.455 1.00 0.00 H new ATOM 226 N SER A 14 5.313 5.376 -1.951 1.00 0.00 N ATOM 227 CA SER A 14 6.420 6.221 -2.386 1.00 0.00 C ATOM 228 C SER A 14 7.320 6.585 -1.209 1.00 0.00 C ATOM 229 O SER A 14 7.707 7.741 -1.042 1.00 0.00 O ATOM 230 CB SER A 14 5.888 7.491 -3.052 1.00 0.00 C ATOM 231 OG SER A 14 5.635 7.277 -4.430 1.00 0.00 O ATOM 0 H SER A 14 5.273 4.465 -2.408 1.00 0.00 H new ATOM 0 HA SER A 14 7.011 5.661 -3.111 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.971 7.809 -2.556 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.611 8.298 -2.933 1.00 0.00 H new ATOM 0 HG SER A 14 5.294 8.103 -4.832 1.00 0.00 H new ATOM 237 N ALA A 15 7.646 5.586 -0.397 1.00 0.00 N ATOM 238 CA ALA A 15 8.499 5.792 0.766 1.00 0.00 C ATOM 239 C ALA A 15 9.410 4.594 0.997 1.00 0.00 C ATOM 240 O ALA A 15 10.607 4.645 0.717 1.00 0.00 O ATOM 241 CB ALA A 15 7.650 6.058 2.000 1.00 0.00 C ATOM 0 H ALA A 15 7.332 4.624 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 15 9.128 6.661 0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.299 6.210 2.862 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.044 6.950 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.997 5.205 2.183 1.00 0.00 H new ATOM 247 N TYR A 16 8.832 3.515 1.510 1.00 0.00 N ATOM 248 CA TYR A 16 9.586 2.296 1.780 1.00 0.00 C ATOM 249 C TYR A 16 9.216 1.199 0.787 1.00 0.00 C ATOM 250 O TYR A 16 8.399 0.327 1.083 1.00 0.00 O ATOM 251 CB TYR A 16 9.329 1.820 3.212 1.00 0.00 C ATOM 252 CG TYR A 16 10.589 1.452 3.964 1.00 0.00 C ATOM 253 CD1 TYR A 16 11.342 2.423 4.611 1.00 0.00 C ATOM 254 CD2 TYR A 16 11.024 0.134 4.026 1.00 0.00 C ATOM 255 CE1 TYR A 16 12.494 2.090 5.299 1.00 0.00 C ATOM 256 CE2 TYR A 16 12.174 -0.206 4.712 1.00 0.00 C ATOM 257 CZ TYR A 16 12.905 0.776 5.347 1.00 0.00 C ATOM 258 OH TYR A 16 14.052 0.441 6.030 1.00 0.00 O ATOM 0 H TYR A 16 7.842 3.459 1.748 1.00 0.00 H new ATOM 0 HA TYR A 16 10.647 2.518 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.806 2.605 3.758 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.666 0.955 3.185 1.00 0.00 H new ATOM 0 HD1 TYR A 16 11.023 3.454 4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.454 -0.637 3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 16 13.069 2.857 5.797 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.499 -1.235 4.751 1.00 0.00 H new ATOM 0 HH TYR A 16 14.185 1.067 6.772 1.00 0.00 H new ATOM 268 N ALA A 17 9.825 1.248 -0.395 1.00 0.00 N ATOM 269 CA ALA A 17 9.559 0.258 -1.431 1.00 0.00 C ATOM 270 C ALA A 17 10.508 -0.929 -1.312 1.00 0.00 C ATOM 271 O ALA A 17 11.711 -0.759 -1.115 1.00 0.00 O ATOM 272 CB ALA A 17 9.678 0.894 -2.809 1.00 0.00 C ATOM 0 H ALA A 17 10.505 1.962 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 17 8.541 -0.109 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.477 0.144 -3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.957 1.706 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.686 1.288 -2.942 1.00 0.00 H new ATOM 278 N ALA A 18 9.958 -2.133 -1.435 1.00 0.00 N ATOM 279 CA ALA A 18 10.755 -3.350 -1.342 1.00 0.00 C ATOM 280 C ALA A 18 11.440 -3.456 0.017 1.00 0.00 C ATOM 281 O ALA A 18 11.626 -2.455 0.709 1.00 0.00 O ATOM 282 CB ALA A 18 11.785 -3.392 -2.459 1.00 0.00 C ATOM 0 H ALA A 18 8.964 -2.291 -1.599 1.00 0.00 H new ATOM 0 HA ALA A 18 10.085 -4.203 -1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 18 12.373 -4.306 -2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.277 -3.372 -3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.444 -2.528 -2.378 1.00 0.00 H new ATOM 288 N LYS A 19 11.815 -4.674 0.392 1.00 0.00 N ATOM 289 CA LYS A 19 12.481 -4.909 1.668 1.00 0.00 C ATOM 290 C LYS A 19 13.653 -5.871 1.499 1.00 0.00 C ATOM 291 O LYS A 19 13.560 -7.048 1.850 1.00 0.00 O ATOM 292 CB LYS A 19 11.488 -5.469 2.689 1.00 0.00 C ATOM 293 CG LYS A 19 10.282 -4.572 2.918 1.00 0.00 C ATOM 294 CD LYS A 19 8.978 -5.309 2.653 1.00 0.00 C ATOM 295 CE LYS A 19 8.760 -5.536 1.166 1.00 0.00 C ATOM 296 NZ LYS A 19 8.098 -4.371 0.517 1.00 0.00 N ATOM 0 H LYS A 19 11.669 -5.513 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 19 12.866 -3.956 2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.145 -6.447 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.002 -5.622 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.291 -4.204 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.347 -3.701 2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.989 -6.268 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.145 -4.736 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.719 -5.724 0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.150 -6.427 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.968 -4.566 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.172 -4.207 0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.692 -3.525 0.633 1.00 0.00 H new ATOM 310 N ARG A 20 14.756 -5.362 0.959 1.00 0.00 N ATOM 311 CA ARG A 20 15.946 -6.176 0.744 1.00 0.00 C ATOM 312 C ARG A 20 17.091 -5.330 0.194 1.00 0.00 C ATOM 313 O ARG A 20 17.747 -5.707 -0.778 1.00 0.00 O ATOM 314 CB ARG A 20 15.636 -7.326 -0.216 1.00 0.00 C ATOM 315 CG ARG A 20 16.355 -8.620 0.132 1.00 0.00 C ATOM 316 CD ARG A 20 15.486 -9.837 -0.149 1.00 0.00 C ATOM 317 NE ARG A 20 16.159 -10.800 -1.018 1.00 0.00 N ATOM 318 CZ ARG A 20 17.197 -11.542 -0.640 1.00 0.00 C ATOM 319 NH1 ARG A 20 17.684 -11.436 0.591 1.00 0.00 N ATOM 320 NH2 ARG A 20 17.749 -12.393 -1.493 1.00 0.00 N ATOM 0 H ARG A 20 14.850 -4.391 0.663 1.00 0.00 H new ATOM 0 HA ARG A 20 16.253 -6.589 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.561 -7.507 -0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 20 15.911 -7.028 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 20 17.278 -8.690 -0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 20 16.637 -8.609 1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 20 15.223 -10.320 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 20 14.554 -9.517 -0.615 1.00 0.00 H new ATOM 0 HE ARG A 20 15.813 -10.910 -1.971 1.00 0.00 H new ATOM 0 HH11 ARG A 20 17.262 -10.784 1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.480 -12.007 0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.378 -12.479 -2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.545 -12.962 -1.203 1.00 0.00 H new ATOM 334 N GLN A 21 17.327 -4.184 0.823 1.00 0.00 N ATOM 335 CA GLN A 21 18.393 -3.283 0.398 1.00 0.00 C ATOM 336 C GLN A 21 19.334 -2.971 1.557 1.00 0.00 C ATOM 337 O GLN A 21 20.502 -3.362 1.545 1.00 0.00 O ATOM 338 CB GLN A 21 17.802 -1.986 -0.157 1.00 0.00 C ATOM 339 CG GLN A 21 16.718 -2.209 -1.199 1.00 0.00 C ATOM 340 CD GLN A 21 16.773 -1.193 -2.324 1.00 0.00 C ATOM 341 OE1 GLN A 21 17.793 -1.049 -2.997 1.00 0.00 O ATOM 342 NE2 GLN A 21 15.670 -0.482 -2.532 1.00 0.00 N ATOM 0 H GLN A 21 16.795 -3.857 1.629 1.00 0.00 H new ATOM 0 HA GLN A 21 18.963 -3.779 -0.387 1.00 0.00 H new ATOM 0 HB2 GLN A 21 17.389 -1.403 0.666 1.00 0.00 H new ATOM 0 HB3 GLN A 21 18.602 -1.392 -0.598 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.819 -3.212 -1.615 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.741 -2.160 -0.718 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.847 -0.635 -1.949 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.646 0.217 -3.275 1.00 0.00 H new ATOM 351 N ALA A 22 18.819 -2.264 2.558 1.00 0.00 N ATOM 352 CA ALA A 22 19.613 -1.898 3.725 1.00 0.00 C ATOM 353 C ALA A 22 19.006 -2.469 5.002 1.00 0.00 C ATOM 354 O ALA A 22 19.720 -2.973 5.869 1.00 0.00 O ATOM 355 CB ALA A 22 19.734 -0.386 3.827 1.00 0.00 C ATOM 0 H ALA A 22 17.855 -1.933 2.584 1.00 0.00 H new ATOM 0 HA ALA A 22 20.609 -2.324 3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 22 20.329 -0.127 4.703 1.00 0.00 H new ATOM 0 HB2 ALA A 22 20.219 0.001 2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.741 0.053 3.921 1.00 0.00 H new ATOM 361 N SER A 23 17.684 -2.387 5.110 1.00 0.00 N ATOM 362 CA SER A 23 16.979 -2.895 6.281 1.00 0.00 C ATOM 363 C SER A 23 15.845 -3.830 5.871 1.00 0.00 C ATOM 364 O SER A 23 16.029 -5.061 5.970 1.00 0.00 O ATOM 365 CB SER A 23 16.426 -1.736 7.112 1.00 0.00 C ATOM 366 OG SER A 23 17.261 -0.595 7.014 1.00 0.00 O ATOM 367 OXT SER A 23 14.783 -3.322 5.456 1.00 0.00 O ATOM 0 H SER A 23 17.079 -1.973 4.400 1.00 0.00 H new ATOM 0 HA SER A 23 17.689 -3.459 6.885 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.422 -1.486 6.770 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.341 -2.040 8.155 1.00 0.00 H new ATOM 0 HG SER A 23 16.885 0.133 7.552 1.00 0.00 H new TER 373 SER A 23