USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 22 LYS NZ :NH3+ -167:sc= -3.14! (180deg=-3.55!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ -165:sc=-0.00323 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 167:sc= -1.25 (180deg=-2.09) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 47:sc= 0.018 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 102:sc= 0.97 USER MOD Single : A 8 GLN : amide:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0706 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.29! C(o=-2.3!,f=-4.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.032 10.593 0.702 1.00 0.00 N ATOM 2 CA LYS A 1 -16.838 11.331 1.078 1.00 0.00 C ATOM 3 C LYS A 1 -16.105 10.575 2.189 1.00 0.00 C ATOM 4 O LYS A 1 -16.682 10.295 3.239 1.00 0.00 O ATOM 5 CB LYS A 1 -17.195 12.772 1.447 1.00 0.00 C ATOM 6 CG LYS A 1 -18.364 12.813 2.434 1.00 0.00 C ATOM 7 CD LYS A 1 -19.699 12.927 1.697 1.00 0.00 C ATOM 8 CE LYS A 1 -20.607 11.738 2.020 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.029 12.147 1.985 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.643 11.197 0.116 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.761 9.746 0.162 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.547 10.307 1.559 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.152 11.402 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.327 13.264 1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.455 13.328 0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.359 11.912 3.047 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.244 13.659 3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.196 13.856 1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.522 12.973 0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.435 10.936 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.361 11.342 3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.631 11.328 2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.192 12.897 2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.264 12.504 1.037 1.00 0.00 H new ATOM 19 N SER A 2 -14.846 10.266 1.918 1.00 0.00 N ATOM 20 CA SER A 2 -14.029 9.548 2.881 1.00 0.00 C ATOM 21 C SER A 2 -12.582 9.475 2.389 1.00 0.00 C ATOM 22 O SER A 2 -12.326 9.553 1.188 1.00 0.00 O ATOM 23 CB SER A 2 -14.577 8.141 3.129 1.00 0.00 C ATOM 24 OG SER A 2 -13.941 7.507 4.235 1.00 0.00 O ATOM 0 H SER A 2 -14.372 10.500 1.046 1.00 0.00 H new ATOM 0 HA SER A 2 -14.058 10.091 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.650 8.197 3.311 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.437 7.535 2.234 1.00 0.00 H new ATOM 0 HG SER A 2 -14.320 6.612 4.361 1.00 0.00 H new ATOM 29 N SER A 3 -11.673 9.329 3.342 1.00 0.00 N ATOM 30 CA SER A 3 -10.258 9.245 3.020 1.00 0.00 C ATOM 31 C SER A 3 -9.494 8.607 4.181 1.00 0.00 C ATOM 32 O SER A 3 -9.060 9.300 5.099 1.00 0.00 O ATOM 33 CB SER A 3 -9.683 10.627 2.701 1.00 0.00 C ATOM 34 OG SER A 3 -9.447 10.798 1.306 1.00 0.00 O ATOM 0 H SER A 3 -11.889 9.267 4.337 1.00 0.00 H new ATOM 0 HA SER A 3 -10.145 8.621 2.133 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.373 11.396 3.049 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.750 10.766 3.246 1.00 0.00 H new ATOM 0 HG SER A 3 -10.232 10.497 0.802 1.00 0.00 H new ATOM 39 N ALA A 4 -9.352 7.292 4.103 1.00 0.00 N ATOM 40 CA ALA A 4 -8.648 6.552 5.136 1.00 0.00 C ATOM 41 C ALA A 4 -7.273 6.135 4.611 1.00 0.00 C ATOM 42 O ALA A 4 -6.975 6.314 3.432 1.00 0.00 O ATOM 43 CB ALA A 4 -9.494 5.355 5.574 1.00 0.00 C ATOM 0 H ALA A 4 -9.713 6.720 3.340 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.489 7.177 6.015 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.965 4.800 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.448 5.708 5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.672 4.703 4.719 1.00 0.00 H new ATOM 49 N TYR A 5 -6.472 5.587 5.515 1.00 0.00 N ATOM 50 CA TYR A 5 -5.135 5.144 5.157 1.00 0.00 C ATOM 51 C TYR A 5 -5.185 4.088 4.050 1.00 0.00 C ATOM 52 O TYR A 5 -4.174 3.806 3.410 1.00 0.00 O ATOM 53 CB TYR A 5 -4.548 4.513 6.421 1.00 0.00 C ATOM 54 CG TYR A 5 -4.973 3.060 6.647 1.00 0.00 C ATOM 55 CD1 TYR A 5 -6.312 2.743 6.761 1.00 0.00 C ATOM 56 CD2 TYR A 5 -4.019 2.067 6.735 1.00 0.00 C ATOM 57 CE1 TYR A 5 -6.712 1.376 6.973 1.00 0.00 C ATOM 58 CE2 TYR A 5 -4.419 0.700 6.947 1.00 0.00 C ATOM 59 CZ TYR A 5 -5.745 0.423 7.056 1.00 0.00 C ATOM 60 OH TYR A 5 -6.123 -0.869 7.256 1.00 0.00 O ATOM 0 H TYR A 5 -6.723 5.440 6.493 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.539 5.980 4.791 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.460 4.558 6.366 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.848 5.107 7.284 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.059 3.520 6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.972 2.315 6.645 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.756 1.114 7.064 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.682 -0.087 7.018 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.328 -1.440 7.293 1.00 0.00 H new ATOM 69 N SER A 6 -6.373 3.533 3.860 1.00 0.00 N ATOM 70 CA SER A 6 -6.569 2.515 2.841 1.00 0.00 C ATOM 71 C SER A 6 -7.974 2.632 2.248 1.00 0.00 C ATOM 72 O SER A 6 -8.859 3.235 2.852 1.00 0.00 O ATOM 73 CB SER A 6 -6.350 1.113 3.415 1.00 0.00 C ATOM 74 OG SER A 6 -4.983 0.879 3.745 1.00 0.00 O ATOM 0 H SER A 6 -7.209 3.769 4.394 1.00 0.00 H new ATOM 0 HA SER A 6 -5.834 2.675 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.965 0.986 4.306 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.681 0.369 2.690 1.00 0.00 H new ATOM 0 HG SER A 6 -4.861 0.965 4.714 1.00 0.00 H new ATOM 79 N LEU A 7 -8.135 2.046 1.071 1.00 0.00 N ATOM 80 CA LEU A 7 -9.417 2.076 0.388 1.00 0.00 C ATOM 81 C LEU A 7 -9.689 0.708 -0.241 1.00 0.00 C ATOM 82 O LEU A 7 -10.779 0.159 -0.094 1.00 0.00 O ATOM 83 CB LEU A 7 -9.464 3.233 -0.612 1.00 0.00 C ATOM 84 CG LEU A 7 -8.169 3.510 -1.379 1.00 0.00 C ATOM 85 CD1 LEU A 7 -8.318 3.143 -2.857 1.00 0.00 C ATOM 86 CD2 LEU A 7 -7.720 4.961 -1.191 1.00 0.00 C ATOM 0 H LEU A 7 -7.398 1.547 0.572 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.222 2.265 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.255 3.031 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.746 4.139 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.385 2.874 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.384 3.350 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.557 2.083 -2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.119 3.734 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.798 5.131 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.495 5.632 -1.560 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.547 5.154 -0.132 1.00 0.00 H new ATOM 97 N GLN A 8 -8.677 0.197 -0.929 1.00 0.00 N ATOM 98 CA GLN A 8 -8.793 -1.096 -1.581 1.00 0.00 C ATOM 99 C GLN A 8 -7.518 -1.915 -1.364 1.00 0.00 C ATOM 100 O GLN A 8 -6.413 -1.383 -1.452 1.00 0.00 O ATOM 101 CB GLN A 8 -9.095 -0.933 -3.071 1.00 0.00 C ATOM 102 CG GLN A 8 -10.595 -1.056 -3.343 1.00 0.00 C ATOM 103 CD GLN A 8 -10.891 -0.948 -4.841 1.00 0.00 C ATOM 104 OE1 GLN A 8 -10.423 -1.730 -5.651 1.00 0.00 O ATOM 105 NE2 GLN A 8 -11.692 0.065 -5.162 1.00 0.00 N ATOM 0 H GLN A 8 -7.774 0.656 -1.048 1.00 0.00 H new ATOM 0 HA GLN A 8 -9.628 -1.635 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.738 0.038 -3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.555 -1.690 -3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -10.960 -2.011 -2.964 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -11.131 -0.274 -2.805 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.049 0.683 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.949 0.223 -6.136 1.00 0.00 H new ATOM 112 N MET A 9 -7.716 -3.195 -1.086 1.00 0.00 N ATOM 113 CA MET A 9 -6.597 -4.092 -0.857 1.00 0.00 C ATOM 114 C MET A 9 -6.602 -5.244 -1.865 1.00 0.00 C ATOM 115 O MET A 9 -5.545 -5.734 -2.259 1.00 0.00 O ATOM 116 CB MET A 9 -6.675 -4.655 0.563 1.00 0.00 C ATOM 117 CG MET A 9 -8.057 -5.253 0.840 1.00 0.00 C ATOM 118 SD MET A 9 -9.163 -3.986 1.436 1.00 0.00 S ATOM 119 CE MET A 9 -10.730 -4.686 0.946 1.00 0.00 C ATOM 0 H MET A 9 -8.635 -3.632 -1.014 1.00 0.00 H new ATOM 0 HA MET A 9 -5.673 -3.528 -0.983 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.910 -5.420 0.698 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.466 -3.865 1.284 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.458 -5.699 -0.070 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.975 -6.052 1.577 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.537 -4.017 1.244 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.748 -4.816 -0.136 1.00 0.00 H new ATOM 0 HE3 MET A 9 -10.864 -5.653 1.430 1.00 0.00 H new ATOM 127 N GLY A 10 -7.805 -5.643 -2.251 1.00 0.00 N ATOM 128 CA GLY A 10 -7.963 -6.729 -3.205 1.00 0.00 C ATOM 129 C GLY A 10 -6.909 -7.814 -2.979 1.00 0.00 C ATOM 130 O GLY A 10 -7.084 -8.687 -2.130 1.00 0.00 O ATOM 0 H GLY A 10 -8.679 -5.234 -1.921 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.960 -7.160 -3.110 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.879 -6.341 -4.220 1.00 0.00 H new ATOM 134 N ALA A 11 -5.838 -7.726 -3.754 1.00 0.00 N ATOM 135 CA ALA A 11 -4.756 -8.689 -3.649 1.00 0.00 C ATOM 136 C ALA A 11 -3.471 -8.069 -4.202 1.00 0.00 C ATOM 137 O ALA A 11 -2.480 -7.942 -3.484 1.00 0.00 O ATOM 138 CB ALA A 11 -5.145 -9.975 -4.381 1.00 0.00 C ATOM 0 H ALA A 11 -5.697 -7.002 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.574 -8.949 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.333 -10.698 -4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.046 -10.391 -3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.333 -9.753 -5.432 1.00 0.00 H new ATOM 144 N THR A 12 -3.528 -7.700 -5.473 1.00 0.00 N ATOM 145 CA THR A 12 -2.382 -7.096 -6.131 1.00 0.00 C ATOM 146 C THR A 12 -1.979 -5.805 -5.418 1.00 0.00 C ATOM 147 O THR A 12 -0.797 -5.571 -5.170 1.00 0.00 O ATOM 148 CB THR A 12 -2.736 -6.893 -7.605 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.911 -6.090 -7.573 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.187 -8.189 -8.283 1.00 0.00 C ATOM 0 H THR A 12 -4.351 -7.808 -6.065 1.00 0.00 H new ATOM 0 HA THR A 12 -1.508 -7.745 -6.080 1.00 0.00 H new ATOM 0 HB THR A 12 -1.872 -6.489 -8.133 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.208 -5.909 -8.489 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.426 -7.989 -9.327 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.386 -8.926 -8.229 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.071 -8.576 -7.776 1.00 0.00 H new ATOM 158 N ALA A 13 -2.984 -4.997 -5.110 1.00 0.00 N ATOM 159 CA ALA A 13 -2.749 -3.734 -4.432 1.00 0.00 C ATOM 160 C ALA A 13 -1.719 -3.942 -3.320 1.00 0.00 C ATOM 161 O ALA A 13 -0.764 -3.176 -3.202 1.00 0.00 O ATOM 162 CB ALA A 13 -4.075 -3.184 -3.903 1.00 0.00 C ATOM 0 H ALA A 13 -3.963 -5.193 -5.318 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.343 -2.996 -5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.899 -2.236 -3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.762 -3.027 -4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.511 -3.896 -3.202 1.00 0.00 H new ATOM 168 N ILE A 14 -1.947 -4.982 -2.532 1.00 0.00 N ATOM 169 CA ILE A 14 -1.051 -5.300 -1.433 1.00 0.00 C ATOM 170 C ILE A 14 0.397 -5.125 -1.894 1.00 0.00 C ATOM 171 O ILE A 14 1.189 -4.463 -1.227 1.00 0.00 O ATOM 172 CB ILE A 14 -1.356 -6.693 -0.878 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.774 -6.757 -0.306 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.303 -7.117 0.148 1.00 0.00 C ATOM 175 CD1 ILE A 14 -3.318 -8.186 -0.348 1.00 0.00 C ATOM 0 H ILE A 14 -2.740 -5.616 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.207 -4.611 -0.603 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.309 -7.407 -1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.772 -6.395 0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.430 -6.098 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.543 -8.110 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.679 -7.137 -0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.293 -6.406 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.327 -8.204 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.342 -8.536 -1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.674 -8.838 0.242 1.00 0.00 H new ATOM 186 N LYS A 15 0.698 -5.732 -3.034 1.00 0.00 N ATOM 187 CA LYS A 15 2.037 -5.652 -3.592 1.00 0.00 C ATOM 188 C LYS A 15 2.497 -4.193 -3.596 1.00 0.00 C ATOM 189 O LYS A 15 3.627 -3.893 -3.212 1.00 0.00 O ATOM 190 CB LYS A 15 2.082 -6.314 -4.971 1.00 0.00 C ATOM 191 CG LYS A 15 3.470 -6.173 -5.602 1.00 0.00 C ATOM 192 CD LYS A 15 3.650 -4.787 -6.224 1.00 0.00 C ATOM 193 CE LYS A 15 4.413 -4.876 -7.548 1.00 0.00 C ATOM 194 NZ LYS A 15 3.695 -4.138 -8.611 1.00 0.00 N ATOM 0 H LYS A 15 0.038 -6.280 -3.585 1.00 0.00 H new ATOM 0 HA LYS A 15 2.742 -6.207 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.825 -7.369 -4.880 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.335 -5.859 -5.621 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.236 -6.338 -4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.606 -6.939 -6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.675 -4.330 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.190 -4.141 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.415 -4.465 -7.425 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.530 -5.920 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.226 -4.209 -9.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.748 -4.548 -8.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.606 -3.138 -8.340 1.00 0.00 H new ATOM 204 N GLN A 16 1.599 -3.323 -4.034 1.00 0.00 N ATOM 205 CA GLN A 16 1.899 -1.903 -4.092 1.00 0.00 C ATOM 206 C GLN A 16 2.374 -1.403 -2.726 1.00 0.00 C ATOM 207 O GLN A 16 3.305 -0.605 -2.642 1.00 0.00 O ATOM 208 CB GLN A 16 0.685 -1.106 -4.575 1.00 0.00 C ATOM 209 CG GLN A 16 0.228 -1.586 -5.955 1.00 0.00 C ATOM 210 CD GLN A 16 -1.228 -1.194 -6.217 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.932 -0.704 -5.349 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.638 -1.437 -7.459 1.00 0.00 N ATOM 0 H GLN A 16 0.663 -3.574 -4.352 1.00 0.00 H new ATOM 0 HA GLN A 16 2.703 -1.751 -4.812 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.131 -1.211 -3.861 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.935 -0.046 -4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.869 -1.155 -6.724 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.335 -2.669 -6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.996 -1.849 -8.136 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.594 -1.211 -7.734 1.00 0.00 H new ATOM 219 N VAL A 17 1.711 -1.895 -1.689 1.00 0.00 N ATOM 220 CA VAL A 17 2.054 -1.509 -0.331 1.00 0.00 C ATOM 221 C VAL A 17 3.549 -1.736 -0.103 1.00 0.00 C ATOM 222 O VAL A 17 4.207 -0.942 0.568 1.00 0.00 O ATOM 223 CB VAL A 17 1.176 -2.269 0.666 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.497 -1.855 2.103 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.308 -2.065 0.355 1.00 0.00 C ATOM 0 H VAL A 17 0.939 -2.557 -1.762 1.00 0.00 H new ATOM 0 HA VAL A 17 1.858 -0.448 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 17 1.396 -3.332 0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.860 -2.409 2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.543 -2.074 2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.318 -0.787 2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.910 -2.615 1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.550 -1.004 0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.523 -2.430 -0.649 1.00 0.00 H new ATOM 235 N LYS A 18 4.045 -2.824 -0.675 1.00 0.00 N ATOM 236 CA LYS A 18 5.451 -3.164 -0.543 1.00 0.00 C ATOM 237 C LYS A 18 6.298 -2.089 -1.226 1.00 0.00 C ATOM 238 O LYS A 18 7.386 -1.758 -0.754 1.00 0.00 O ATOM 239 CB LYS A 18 5.711 -4.578 -1.068 1.00 0.00 C ATOM 240 CG LYS A 18 6.981 -4.621 -1.921 1.00 0.00 C ATOM 241 CD LYS A 18 6.682 -4.224 -3.369 1.00 0.00 C ATOM 242 CE LYS A 18 6.431 -5.459 -4.236 1.00 0.00 C ATOM 243 NZ LYS A 18 7.713 -6.063 -4.662 1.00 0.00 N ATOM 0 H LYS A 18 3.498 -3.481 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 18 5.742 -3.180 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.808 -5.269 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.859 -4.912 -1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.728 -3.947 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.407 -5.624 -1.896 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.809 -3.572 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.519 -3.655 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.846 -6.190 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.844 -5.183 -5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.524 -6.900 -5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.258 -5.369 -5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.260 -6.345 -3.823 1.00 0.00 H new ATOM 253 N LYS A 19 5.770 -1.574 -2.325 1.00 0.00 N ATOM 254 CA LYS A 19 6.464 -0.542 -3.077 1.00 0.00 C ATOM 255 C LYS A 19 6.546 0.731 -2.233 1.00 0.00 C ATOM 256 O LYS A 19 7.356 1.614 -2.512 1.00 0.00 O ATOM 257 CB LYS A 19 5.801 -0.336 -4.441 1.00 0.00 C ATOM 258 CG LYS A 19 5.722 1.152 -4.791 1.00 0.00 C ATOM 259 CD LYS A 19 4.594 1.838 -4.017 1.00 0.00 C ATOM 260 CE LYS A 19 3.368 2.050 -4.908 1.00 0.00 C ATOM 261 NZ LYS A 19 2.239 2.589 -4.117 1.00 0.00 N ATOM 0 H LYS A 19 4.869 -1.852 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 19 7.488 -0.849 -3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.367 -0.865 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.799 -0.765 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.672 1.634 -4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.557 1.269 -5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.320 1.232 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.941 2.798 -3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.614 2.738 -5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.079 1.106 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.415 2.727 -4.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.994 1.919 -3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.513 3.500 -3.697 1.00 0.00 H new ATOM 271 N LEU A 20 5.697 0.785 -1.218 1.00 0.00 N ATOM 272 CA LEU A 20 5.663 1.935 -0.331 1.00 0.00 C ATOM 273 C LEU A 20 6.522 1.649 0.901 1.00 0.00 C ATOM 274 O LEU A 20 6.858 2.562 1.654 1.00 0.00 O ATOM 275 CB LEU A 20 4.217 2.313 0.001 1.00 0.00 C ATOM 276 CG LEU A 20 3.755 2.006 1.426 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.410 2.955 2.432 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.227 2.032 1.524 1.00 0.00 C ATOM 0 H LEU A 20 5.027 0.051 -0.990 1.00 0.00 H new ATOM 0 HA LEU A 20 6.092 2.808 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.091 3.381 -0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.558 1.793 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 20 4.078 0.996 1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.064 2.715 3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.493 2.844 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.140 3.983 2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.924 1.811 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.861 3.020 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.806 1.284 0.851 1.00 0.00 H new ATOM 289 N PHE A 21 6.853 0.377 1.070 1.00 0.00 N ATOM 290 CA PHE A 21 7.668 -0.041 2.199 1.00 0.00 C ATOM 291 C PHE A 21 9.157 0.070 1.871 1.00 0.00 C ATOM 292 O PHE A 21 9.994 0.107 2.773 1.00 0.00 O ATOM 293 CB PHE A 21 7.326 -1.506 2.479 1.00 0.00 C ATOM 294 CG PHE A 21 6.581 -1.731 3.795 1.00 0.00 C ATOM 295 CD1 PHE A 21 7.278 -1.948 4.943 1.00 0.00 C ATOM 296 CD2 PHE A 21 5.220 -1.715 3.818 1.00 0.00 C ATOM 297 CE1 PHE A 21 6.586 -2.157 6.165 1.00 0.00 C ATOM 298 CE2 PHE A 21 4.529 -1.925 5.040 1.00 0.00 C ATOM 299 CZ PHE A 21 5.226 -2.141 6.188 1.00 0.00 C ATOM 0 H PHE A 21 6.572 -0.378 0.444 1.00 0.00 H new ATOM 0 HA PHE A 21 7.466 0.596 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.718 -1.889 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.248 -2.087 2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.358 -1.961 4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.666 -1.543 2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.139 -2.329 7.076 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.449 -1.913 5.058 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.700 -2.300 7.118 1.00 0.00 H new ATOM 308 N LYS A 22 9.444 0.121 0.579 1.00 0.00 N ATOM 309 CA LYS A 22 10.819 0.228 0.121 1.00 0.00 C ATOM 310 C LYS A 22 11.395 1.575 0.560 1.00 0.00 C ATOM 311 O LYS A 22 12.601 1.799 0.467 1.00 0.00 O ATOM 312 CB LYS A 22 10.902 -0.014 -1.388 1.00 0.00 C ATOM 313 CG LYS A 22 9.801 0.750 -2.126 1.00 0.00 C ATOM 314 CD LYS A 22 9.780 2.222 -1.708 1.00 0.00 C ATOM 315 CE LYS A 22 9.372 3.119 -2.879 1.00 0.00 C ATOM 316 NZ LYS A 22 8.186 3.930 -2.521 1.00 0.00 N ATOM 0 H LYS A 22 8.748 0.090 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 22 11.434 -0.547 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.878 0.300 -1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.811 -1.080 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.961 0.676 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.833 0.295 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.084 2.359 -0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.766 2.515 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.200 3.774 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.151 2.507 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.790 4.363 -3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.469 3.320 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.465 4.677 -1.854 1.00 0.00 H new ATOM 326 N LYS A 23 10.507 2.438 1.031 1.00 0.00 N ATOM 327 CA LYS A 23 10.912 3.757 1.484 1.00 0.00 C ATOM 328 C LYS A 23 10.623 3.888 2.981 1.00 0.00 C ATOM 329 O LYS A 23 10.765 4.969 3.552 1.00 0.00 O ATOM 330 CB LYS A 23 10.251 4.844 0.632 1.00 0.00 C ATOM 331 CG LYS A 23 8.728 4.703 0.650 1.00 0.00 C ATOM 332 CD LYS A 23 8.053 6.068 0.794 1.00 0.00 C ATOM 333 CE LYS A 23 7.886 6.743 -0.569 1.00 0.00 C ATOM 334 NZ LYS A 23 6.628 6.305 -1.214 1.00 0.00 N ATOM 0 H LYS A 23 9.508 2.249 1.109 1.00 0.00 H new ATOM 0 HA LYS A 23 11.986 3.892 1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.533 5.828 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.614 4.778 -0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.393 4.223 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.429 4.056 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.078 5.948 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.648 6.705 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.881 7.826 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.734 6.498 -1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.647 6.561 -2.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.531 5.274 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.821 6.772 -0.754 1.00 0.00 H new ATOM 344 N TRP A 24 10.221 2.773 3.573 1.00 0.00 N ATOM 345 CA TRP A 24 9.912 2.750 4.993 1.00 0.00 C ATOM 346 C TRP A 24 11.096 2.117 5.726 1.00 0.00 C ATOM 347 O TRP A 24 11.899 1.410 5.119 1.00 0.00 O ATOM 348 CB TRP A 24 8.590 2.024 5.252 1.00 0.00 C ATOM 349 CG TRP A 24 7.349 2.896 5.047 1.00 0.00 C ATOM 350 CD1 TRP A 24 7.268 4.083 4.430 1.00 0.00 C ATOM 351 CD2 TRP A 24 6.008 2.600 5.488 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.978 4.571 4.441 1.00 0.00 N ATOM 353 CE2 TRP A 24 5.187 3.641 5.104 1.00 0.00 C ATOM 354 CE3 TRP A 24 5.505 1.489 6.187 1.00 0.00 C ATOM 355 CZ2 TRP A 24 3.814 3.674 5.376 1.00 0.00 C ATOM 356 CZ3 TRP A 24 4.130 1.538 6.450 1.00 0.00 C ATOM 357 CH2 TRP A 24 3.290 2.577 6.071 1.00 0.00 C ATOM 0 H TRP A 24 10.102 1.879 3.096 1.00 0.00 H new ATOM 0 HA TRP A 24 9.770 3.761 5.374 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.527 1.159 4.591 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.590 1.645 6.274 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.107 4.593 3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.663 5.453 4.037 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.129 0.664 6.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.192 4.501 5.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.692 0.709 6.986 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.238 2.539 6.311 1.00 0.00 H new ATOM 367 N GLY A 25 11.167 2.393 7.019 1.00 0.00 N ATOM 368 CA GLY A 25 12.239 1.860 7.841 1.00 0.00 C ATOM 369 C GLY A 25 11.683 1.176 9.092 1.00 0.00 C ATOM 370 O GLY A 25 10.903 0.230 8.991 1.00 0.00 O ATOM 0 H GLY A 25 10.499 2.980 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.825 1.146 7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.914 2.665 8.132 1.00 0.00 H new ATOM 374 N TRP A 26 12.107 1.679 10.241 1.00 0.00 N ATOM 375 CA TRP A 26 11.662 1.129 11.509 1.00 0.00 C ATOM 376 C TRP A 26 10.232 1.613 11.759 1.00 0.00 C ATOM 377 O TRP A 26 9.287 0.827 11.705 1.00 0.00 O ATOM 378 CB TRP A 26 12.625 1.502 12.638 1.00 0.00 C ATOM 379 CG TRP A 26 12.880 3.005 12.768 1.00 0.00 C ATOM 380 CD1 TRP A 26 12.109 4.012 12.335 1.00 0.00 C ATOM 381 CD2 TRP A 26 14.019 3.634 13.392 1.00 0.00 C ATOM 382 NE1 TRP A 26 12.666 5.240 12.634 1.00 0.00 N ATOM 383 CE2 TRP A 26 13.864 5.002 13.296 1.00 0.00 C ATOM 384 CE3 TRP A 26 15.142 3.065 14.017 1.00 0.00 C ATOM 385 CZ2 TRP A 26 14.795 5.915 13.805 1.00 0.00 C ATOM 386 CZ3 TRP A 26 16.064 3.992 14.519 1.00 0.00 C ATOM 387 CH2 TRP A 26 15.923 5.371 14.430 1.00 0.00 C ATOM 0 H TRP A 26 12.755 2.463 10.320 1.00 0.00 H new ATOM 0 HA TRP A 26 11.660 0.039 11.477 1.00 0.00 H new ATOM 0 HB2 TRP A 26 12.225 1.129 13.581 1.00 0.00 H new ATOM 0 HB3 TRP A 26 13.576 0.996 12.473 1.00 0.00 H new ATOM 0 HD1 TRP A 26 11.170 3.880 11.817 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.271 6.153 12.410 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.283 1.998 14.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 14.651 6.982 13.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 16.946 3.608 15.010 1.00 0.00 H new ATOM 0 HH2 TRP A 26 16.681 6.021 14.842 1.00 0.00 H new TER 397 TRP A 26