USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 HIS : no HD1:sc= -0.0495 X(o=-0.049,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -13:sc= 0.669 USER MOD Single : A 8 THR OG1 : rot 92:sc= 1.04 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.91! C(o=-2.9!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -8.388 -11.565 -4.845 1.00 0.00 N ATOM 2 CA HIS A 1 -7.886 -12.189 -6.092 1.00 0.00 C ATOM 3 C HIS A 1 -6.429 -12.690 -5.934 1.00 0.00 C ATOM 4 O HIS A 1 -6.167 -13.886 -6.016 1.00 0.00 O ATOM 5 CB HIS A 1 -8.010 -11.187 -7.251 1.00 0.00 C ATOM 6 CG HIS A 1 -7.968 -11.832 -8.655 1.00 0.00 C ATOM 7 ND1 HIS A 1 -8.975 -11.838 -9.514 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.934 -12.440 -9.219 1.00 0.00 C ATOM 9 CE1 HIS A 1 -8.562 -12.466 -10.627 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.305 -12.830 -10.438 1.00 0.00 N ATOM 0 H1 HIS A 1 -9.366 -11.242 -4.988 1.00 0.00 H new ATOM 0 H2 HIS A 1 -8.363 -12.262 -4.074 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.788 -10.753 -4.597 1.00 0.00 H new ATOM 0 HA HIS A 1 -8.495 -13.065 -6.313 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.946 -10.639 -7.144 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.203 -10.458 -7.174 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -5.963 -12.592 -8.770 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -9.150 -12.642 -11.516 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -6.719 -13.325 -11.111 1.00 0.00 H new ATOM 19 N GLY A 2 -5.522 -11.736 -5.674 1.00 0.00 N ATOM 20 CA GLY A 2 -4.094 -12.017 -5.416 1.00 0.00 C ATOM 21 C GLY A 2 -3.305 -10.726 -5.165 1.00 0.00 C ATOM 22 O GLY A 2 -3.392 -10.128 -4.092 1.00 0.00 O ATOM 0 H GLY A 2 -5.755 -10.744 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.002 -12.675 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.666 -12.547 -6.267 1.00 0.00 H new ATOM 26 N LEU A 3 -2.770 -10.185 -6.257 1.00 0.00 N ATOM 27 CA LEU A 3 -2.034 -8.900 -6.235 1.00 0.00 C ATOM 28 C LEU A 3 -2.899 -7.701 -5.807 1.00 0.00 C ATOM 29 O LEU A 3 -2.458 -6.861 -5.024 1.00 0.00 O ATOM 30 CB LEU A 3 -1.342 -8.595 -7.570 1.00 0.00 C ATOM 31 CG LEU A 3 -2.311 -8.252 -8.708 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.736 -7.099 -9.533 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.570 -9.470 -9.596 1.00 0.00 C ATOM 0 H LEU A 3 -2.827 -10.613 -7.181 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.269 -9.039 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.653 -7.762 -7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.743 -9.457 -7.863 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.266 -7.949 -8.278 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.423 -6.853 -10.343 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.601 -6.226 -8.894 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.774 -7.395 -9.951 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.260 -9.198 -10.394 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.630 -9.811 -10.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.005 -10.271 -8.998 1.00 0.00 H new ATOM 45 N ALA A 4 -4.180 -7.754 -6.180 1.00 0.00 N ATOM 46 CA ALA A 4 -5.202 -6.779 -5.752 1.00 0.00 C ATOM 47 C ALA A 4 -5.309 -6.663 -4.220 1.00 0.00 C ATOM 48 O ALA A 4 -5.592 -5.593 -3.705 1.00 0.00 O ATOM 49 CB ALA A 4 -6.557 -7.149 -6.357 1.00 0.00 C ATOM 0 H ALA A 4 -4.547 -8.481 -6.794 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.891 -5.800 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.308 -6.426 -6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.484 -7.140 -7.445 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.846 -8.145 -6.020 1.00 0.00 H new ATOM 55 N SER A 5 -4.912 -7.725 -3.519 1.00 0.00 N ATOM 56 CA SER A 5 -4.855 -7.769 -2.043 1.00 0.00 C ATOM 57 C SER A 5 -3.479 -7.328 -1.508 1.00 0.00 C ATOM 58 O SER A 5 -3.391 -6.528 -0.580 1.00 0.00 O ATOM 59 CB SER A 5 -5.168 -9.186 -1.556 1.00 0.00 C ATOM 60 OG SER A 5 -5.177 -9.206 -0.130 1.00 0.00 O ATOM 0 H SER A 5 -4.615 -8.596 -3.959 1.00 0.00 H new ATOM 0 HA SER A 5 -5.600 -7.071 -1.661 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.135 -9.509 -1.941 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.423 -9.886 -1.936 1.00 0.00 H new ATOM 0 HG SER A 5 -5.379 -10.112 0.183 1.00 0.00 H new ATOM 66 N THR A 6 -2.414 -7.751 -2.191 1.00 0.00 N ATOM 67 CA THR A 6 -1.024 -7.313 -1.897 1.00 0.00 C ATOM 68 C THR A 6 -0.839 -5.783 -1.981 1.00 0.00 C ATOM 69 O THR A 6 -0.069 -5.198 -1.219 1.00 0.00 O ATOM 70 CB THR A 6 0.018 -8.020 -2.786 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.064 -7.575 -4.142 1.00 0.00 O ATOM 72 CG2 THR A 6 -0.106 -9.547 -2.722 1.00 0.00 C ATOM 0 H THR A 6 -2.478 -8.409 -2.968 1.00 0.00 H new ATOM 0 HA THR A 6 -0.850 -7.610 -0.863 1.00 0.00 H new ATOM 0 HB THR A 6 0.996 -7.749 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.891 -7.065 -4.270 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.649 -10.001 -3.364 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.043 -9.881 -1.695 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.098 -9.846 -3.061 1.00 0.00 H new ATOM 80 N LEU A 7 -1.685 -5.145 -2.797 1.00 0.00 N ATOM 81 CA LEU A 7 -1.761 -3.677 -2.919 1.00 0.00 C ATOM 82 C LEU A 7 -2.728 -3.021 -1.917 1.00 0.00 C ATOM 83 O LEU A 7 -2.802 -1.802 -1.869 1.00 0.00 O ATOM 84 CB LEU A 7 -2.070 -3.249 -4.368 1.00 0.00 C ATOM 85 CG LEU A 7 -3.446 -3.609 -4.958 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.574 -2.684 -4.487 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.367 -3.556 -6.483 1.00 0.00 C ATOM 0 H LEU A 7 -2.346 -5.635 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.770 -3.305 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.956 -2.167 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.307 -3.685 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.687 -4.611 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.514 -2.996 -4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.660 -2.739 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.351 -1.659 -4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.339 -3.810 -6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.085 -2.551 -6.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.621 -4.269 -6.834 1.00 0.00 H new ATOM 99 N THR A 8 -3.451 -3.826 -1.146 1.00 0.00 N ATOM 100 CA THR A 8 -4.426 -3.379 -0.123 1.00 0.00 C ATOM 101 C THR A 8 -3.780 -3.326 1.277 1.00 0.00 C ATOM 102 O THR A 8 -4.299 -2.699 2.196 1.00 0.00 O ATOM 103 CB THR A 8 -5.666 -4.298 -0.194 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.264 -4.090 -1.473 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.736 -4.076 0.882 1.00 0.00 C ATOM 0 H THR A 8 -3.382 -4.842 -1.207 1.00 0.00 H new ATOM 0 HA THR A 8 -4.750 -2.358 -0.326 1.00 0.00 H new ATOM 0 HB THR A 8 -5.306 -5.313 -0.024 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.897 -4.733 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.556 -4.778 0.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.299 -4.236 1.868 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.114 -3.056 0.814 1.00 0.00 H new ATOM 113 N ARG A 9 -2.598 -3.927 1.396 1.00 0.00 N ATOM 114 CA ARG A 9 -1.831 -3.921 2.652 1.00 0.00 C ATOM 115 C ARG A 9 -0.647 -2.939 2.625 1.00 0.00 C ATOM 116 O ARG A 9 -0.576 -2.052 3.472 1.00 0.00 O ATOM 117 CB ARG A 9 -1.404 -5.353 2.967 1.00 0.00 C ATOM 118 CG ARG A 9 -0.855 -5.442 4.391 1.00 0.00 C ATOM 119 CD ARG A 9 -0.974 -6.861 4.934 1.00 0.00 C ATOM 120 NE ARG A 9 -2.380 -7.155 5.282 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.798 -8.240 5.934 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.954 -9.194 6.298 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.081 -8.390 6.238 1.00 0.00 N ATOM 0 H ARG A 9 -2.143 -4.430 0.634 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.469 -3.554 3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.254 -6.026 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.644 -5.678 2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.190 -5.131 4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.399 -4.754 5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.618 -7.574 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.342 -6.976 5.814 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.086 -6.474 5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.961 -9.107 6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.297 -10.015 6.796 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.755 -7.672 5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.393 -9.223 6.737 1.00 0.00 H new ATOM 137 N TRP A 10 0.180 -2.998 1.582 1.00 0.00 N ATOM 138 CA TRP A 10 1.252 -1.997 1.380 1.00 0.00 C ATOM 139 C TRP A 10 0.700 -0.560 1.224 1.00 0.00 C ATOM 140 O TRP A 10 1.291 0.399 1.727 1.00 0.00 O ATOM 141 CB TRP A 10 2.160 -2.474 0.237 1.00 0.00 C ATOM 142 CG TRP A 10 2.513 -1.399 -0.795 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.896 -1.244 -1.966 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.437 -0.380 -0.660 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.396 -0.169 -2.578 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.332 0.385 -1.818 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.338 -0.030 0.336 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.147 1.495 -1.988 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.130 1.106 0.177 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.042 1.857 -0.981 1.00 0.00 C ATOM 0 H TRP A 10 0.137 -3.720 0.862 1.00 0.00 H new ATOM 0 HA TRP A 10 1.870 -1.924 2.275 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.084 -2.864 0.664 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.671 -3.302 -0.275 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.118 -1.884 -2.356 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.103 0.175 -3.492 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.425 -0.633 1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.089 2.076 -2.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.814 1.400 0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.669 2.727 -1.106 1.00 0.00 H new ATOM 161 N ALA A 11 -0.524 -0.471 0.695 1.00 0.00 N ATOM 162 CA ALA A 11 -1.282 0.795 0.599 1.00 0.00 C ATOM 163 C ALA A 11 -1.813 1.325 1.945 1.00 0.00 C ATOM 164 O ALA A 11 -2.360 2.422 2.012 1.00 0.00 O ATOM 165 CB ALA A 11 -2.455 0.659 -0.369 1.00 0.00 C ATOM 0 H ALA A 11 -1.025 -1.275 0.318 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.557 1.521 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.995 1.604 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.081 0.400 -1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.127 -0.124 -0.019 1.00 0.00 H new ATOM 171 N HIS A 12 -1.525 0.592 3.016 1.00 0.00 N ATOM 172 CA HIS A 12 -1.837 0.996 4.401 1.00 0.00 C ATOM 173 C HIS A 12 -0.570 1.342 5.212 1.00 0.00 C ATOM 174 O HIS A 12 -0.623 1.527 6.424 1.00 0.00 O ATOM 175 CB HIS A 12 -2.597 -0.153 5.067 1.00 0.00 C ATOM 176 CG HIS A 12 -4.111 0.107 5.180 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.789 -0.022 6.306 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.950 0.466 4.216 1.00 0.00 C ATOM 179 CE1 HIS A 12 -6.071 0.272 6.045 1.00 0.00 C ATOM 180 NE2 HIS A 12 -6.166 0.571 4.760 1.00 0.00 N ATOM 0 H HIS A 12 -1.061 -0.314 2.955 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.443 1.902 4.376 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.433 -1.067 4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.188 -0.321 6.063 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.696 0.641 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.882 0.266 6.758 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.020 0.836 4.269 1.00 0.00 H new ATOM 189 N TYR A 13 0.542 1.479 4.491 1.00 0.00 N ATOM 190 CA TYR A 13 1.863 1.802 5.062 1.00 0.00 C ATOM 191 C TYR A 13 2.391 3.133 4.504 1.00 0.00 C ATOM 192 O TYR A 13 2.323 4.172 5.162 1.00 0.00 O ATOM 193 CB TYR A 13 2.801 0.639 4.728 1.00 0.00 C ATOM 194 CG TYR A 13 3.570 0.199 5.966 1.00 0.00 C ATOM 195 CD1 TYR A 13 2.885 -0.441 6.988 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.947 0.362 6.031 1.00 0.00 C ATOM 197 CE1 TYR A 13 3.577 -0.934 8.083 1.00 0.00 C ATOM 198 CE2 TYR A 13 5.643 -0.134 7.124 1.00 0.00 C ATOM 199 CZ TYR A 13 4.956 -0.770 8.150 1.00 0.00 C ATOM 200 OH TYR A 13 5.634 -1.216 9.235 1.00 0.00 O ATOM 0 H TYR A 13 0.558 1.368 3.477 1.00 0.00 H new ATOM 0 HA TYR A 13 1.795 1.928 6.143 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.225 -0.198 4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.499 0.941 3.947 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.813 -0.555 6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.473 0.871 5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.050 -1.441 8.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.716 -0.026 7.177 1.00 0.00 H new ATOM 0 HH TYR A 13 6.589 -1.025 9.125 1.00 0.00 H new ATOM 210 N ASN A 14 2.726 3.106 3.213 1.00 0.00 N ATOM 211 CA ASN A 14 3.103 4.313 2.454 1.00 0.00 C ATOM 212 C ASN A 14 1.985 5.364 2.409 1.00 0.00 C ATOM 213 O ASN A 14 2.264 6.515 2.121 1.00 0.00 O ATOM 214 CB ASN A 14 3.514 3.965 1.025 1.00 0.00 C ATOM 215 CG ASN A 14 4.134 5.167 0.304 1.00 0.00 C ATOM 216 OD1 ASN A 14 4.971 5.891 0.820 1.00 0.00 O ATOM 217 ND2 ASN A 14 3.722 5.397 -0.919 1.00 0.00 N ATOM 0 H ASN A 14 2.745 2.250 2.659 1.00 0.00 H new ATOM 0 HA ASN A 14 3.951 4.742 2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.229 3.143 1.042 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.642 3.618 0.470 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.101 6.184 -1.445 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.023 4.789 -1.344 1.00 0.00 H new ATOM 224 N ALA A 15 0.761 5.006 2.796 1.00 0.00 N ATOM 225 CA ALA A 15 -0.354 5.963 2.954 1.00 0.00 C ATOM 226 C ALA A 15 0.024 7.190 3.814 1.00 0.00 C ATOM 227 O ALA A 15 -0.425 8.299 3.538 1.00 0.00 O ATOM 228 CB ALA A 15 -1.546 5.229 3.572 1.00 0.00 C ATOM 0 H ALA A 15 0.505 4.042 3.012 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.609 6.348 1.967 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.377 5.923 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.849 4.412 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.262 4.828 4.545 1.00 0.00 H new ATOM 234 N LEU A 16 0.987 6.985 4.716 1.00 0.00 N ATOM 235 CA LEU A 16 1.583 8.047 5.550 1.00 0.00 C ATOM 236 C LEU A 16 2.967 8.513 5.055 1.00 0.00 C ATOM 237 O LEU A 16 3.328 9.673 5.233 1.00 0.00 O ATOM 238 CB LEU A 16 1.693 7.567 6.999 1.00 0.00 C ATOM 239 CG LEU A 16 0.927 8.493 7.947 1.00 0.00 C ATOM 240 CD1 LEU A 16 -0.551 8.102 8.036 1.00 0.00 C ATOM 241 CD2 LEU A 16 1.595 8.519 9.321 1.00 0.00 C ATOM 0 H LEU A 16 1.385 6.063 4.895 1.00 0.00 H new ATOM 0 HA LEU A 16 0.917 8.907 5.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.300 6.553 7.080 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.742 7.527 7.293 1.00 0.00 H new ATOM 0 HG LEU A 16 0.960 9.504 7.542 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.066 8.779 8.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.005 8.167 7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.635 7.081 8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.039 9.182 9.984 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.605 7.513 9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.618 8.881 9.221 1.00 0.00 H new ATOM 253 N ILE A 17 3.722 7.604 4.437 1.00 0.00 N ATOM 254 CA ILE A 17 5.048 7.884 3.824 1.00 0.00 C ATOM 255 C ILE A 17 4.907 8.479 2.391 1.00 0.00 C ATOM 256 O ILE A 17 5.884 8.725 1.680 1.00 0.00 O ATOM 257 CB ILE A 17 5.912 6.596 3.844 1.00 0.00 C ATOM 258 CG1 ILE A 17 5.811 5.838 5.184 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.389 6.951 3.604 1.00 0.00 C ATOM 260 CD1 ILE A 17 6.275 4.375 5.127 1.00 0.00 C ATOM 0 H ILE A 17 3.435 6.630 4.339 1.00 0.00 H new ATOM 0 HA ILE A 17 5.556 8.645 4.416 1.00 0.00 H new ATOM 0 HB ILE A 17 5.530 5.951 3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.405 6.365 5.930 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.776 5.864 5.524 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.989 6.041 3.620 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.493 7.438 2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.733 7.626 4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.169 3.921 6.112 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.666 3.828 4.408 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.320 4.336 4.820 1.00 0.00 H new ATOM 272 N ARG A 18 3.678 8.830 2.013 1.00 0.00 N ATOM 273 CA ARG A 18 3.331 9.400 0.699 1.00 0.00 C ATOM 274 C ARG A 18 3.477 10.922 0.718 1.00 0.00 C ATOM 275 O ARG A 18 2.603 11.658 1.176 1.00 0.00 O ATOM 276 CB ARG A 18 1.906 8.994 0.319 1.00 0.00 C ATOM 277 CG ARG A 18 1.893 8.127 -0.941 1.00 0.00 C ATOM 278 CD ARG A 18 0.532 7.470 -1.195 1.00 0.00 C ATOM 279 NE ARG A 18 -0.435 8.374 -1.855 1.00 0.00 N ATOM 280 CZ ARG A 18 -1.229 9.284 -1.285 1.00 0.00 C ATOM 281 NH1 ARG A 18 -1.243 9.512 0.020 1.00 0.00 N ATOM 282 NH2 ARG A 18 -2.051 9.999 -2.043 1.00 0.00 N ATOM 0 H ARG A 18 2.869 8.725 2.625 1.00 0.00 H new ATOM 0 HA ARG A 18 4.018 9.008 -0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.449 8.447 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.303 9.887 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.162 8.740 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.654 7.352 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.673 6.584 -1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.115 7.133 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.504 8.292 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.629 8.981 0.637 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.868 10.219 0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.073 9.851 -3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.661 10.696 -1.617 1.00 0.00 H new ATOM 296 N ALA A 19 4.689 11.324 0.352 1.00 0.00 N ATOM 297 CA ALA A 19 5.099 12.741 0.263 1.00 0.00 C ATOM 298 C ALA A 19 6.357 12.906 -0.610 1.00 0.00 C ATOM 299 O ALA A 19 7.446 13.271 -0.169 1.00 0.00 O ATOM 300 CB ALA A 19 5.301 13.313 1.677 1.00 0.00 C ATOM 0 H ALA A 19 5.434 10.673 0.103 1.00 0.00 H new ATOM 0 HA ALA A 19 4.306 13.308 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.603 14.358 1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.367 13.242 2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.076 12.745 2.192 1.00 0.00 H new ATOM 306 N PHE A 20 6.176 12.560 -1.882 1.00 0.00 N ATOM 307 CA PHE A 20 7.237 12.680 -2.906 1.00 0.00 C ATOM 308 C PHE A 20 7.122 13.970 -3.742 1.00 0.00 C ATOM 309 O PHE A 20 6.430 13.945 -4.786 1.00 0.00 O ATOM 310 CB PHE A 20 7.230 11.430 -3.796 1.00 0.00 C ATOM 311 CG PHE A 20 8.524 10.624 -3.678 1.00 0.00 C ATOM 312 CD1 PHE A 20 9.750 11.182 -4.034 1.00 0.00 C ATOM 313 CD2 PHE A 20 8.458 9.291 -3.290 1.00 0.00 C ATOM 314 CE1 PHE A 20 10.903 10.407 -3.997 1.00 0.00 C ATOM 315 CE2 PHE A 20 9.612 8.517 -3.257 1.00 0.00 C ATOM 316 CZ PHE A 20 10.833 9.075 -3.611 1.00 0.00 C ATOM 0 H PHE A 20 5.297 12.189 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 20 8.194 12.751 -2.389 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.385 10.798 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.084 11.727 -4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.804 12.217 -4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.509 8.856 -3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.854 10.841 -4.269 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.559 7.481 -2.956 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.729 8.473 -3.586 1.00 0.00 H new TER 326 PHE A 20