USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.23 (180deg=-0.736) USER MOD Single : A 2 LYS NZ :NH3+ 155:sc= -0.0353 (180deg=-0.381) USER MOD Single : A 10 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 14 HIS : no HD1:sc= -5.04! C(o=-5!,f=-6.1!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -10.5! C(o=-12!,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.389 (180deg=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.025 6.872 13.368 1.00 0.00 N ATOM 2 CA LYS A 1 -14.066 5.852 13.081 1.00 0.00 C ATOM 3 C LYS A 1 -13.415 4.649 12.400 1.00 0.00 C ATOM 4 O LYS A 1 -13.275 3.580 12.999 1.00 0.00 O ATOM 5 CB LYS A 1 -15.140 6.463 12.164 1.00 0.00 C ATOM 6 CG LYS A 1 -16.533 5.996 12.601 1.00 0.00 C ATOM 7 CD LYS A 1 -16.880 4.667 11.916 1.00 0.00 C ATOM 8 CE LYS A 1 -18.140 4.064 12.549 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.019 5.148 13.065 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.463 7.694 13.832 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.303 6.464 13.996 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.580 7.174 12.478 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.535 5.528 14.010 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.085 7.551 12.201 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.957 6.169 11.130 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.562 5.875 13.684 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.276 6.751 12.345 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.040 4.829 10.850 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.047 3.971 12.011 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.678 3.468 11.812 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.863 3.392 13.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.971 4.768 13.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.625 5.522 13.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.076 5.913 12.363 1.00 0.00 H new ATOM 25 N LYS A 2 -13.019 4.831 11.147 1.00 0.00 N ATOM 26 CA LYS A 2 -12.377 3.767 10.382 1.00 0.00 C ATOM 27 C LYS A 2 -11.847 4.335 9.071 1.00 0.00 C ATOM 28 O LYS A 2 -12.443 5.251 8.499 1.00 0.00 O ATOM 29 CB LYS A 2 -13.380 2.644 10.078 1.00 0.00 C ATOM 30 CG LYS A 2 -13.026 1.385 10.887 1.00 0.00 C ATOM 31 CD LYS A 2 -13.974 0.242 10.498 1.00 0.00 C ATOM 32 CE LYS A 2 -13.413 -0.519 9.288 1.00 0.00 C ATOM 33 NZ LYS A 2 -12.229 -1.320 9.709 1.00 0.00 N ATOM 0 H LYS A 2 -13.131 5.707 10.637 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.556 3.358 10.971 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.390 2.972 10.324 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.370 2.416 9.012 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.993 1.096 10.696 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.107 1.591 11.954 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.100 -0.439 11.340 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.960 0.641 10.261 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.178 -1.173 8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.130 0.183 8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.107 -2.125 9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.378 -0.722 9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.375 -1.672 10.677 1.00 0.00 H new ATOM 47 N ALA A 3 -10.738 3.791 8.597 1.00 0.00 N ATOM 48 CA ALA A 3 -10.148 4.254 7.345 1.00 0.00 C ATOM 49 C ALA A 3 -10.858 3.616 6.156 1.00 0.00 C ATOM 50 O ALA A 3 -10.218 3.064 5.262 1.00 0.00 O ATOM 51 CB ALA A 3 -8.655 3.907 7.301 1.00 0.00 C ATOM 0 H ALA A 3 -10.229 3.034 9.054 1.00 0.00 H new ATOM 0 HA ALA A 3 -10.265 5.336 7.289 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.227 4.258 6.362 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.145 4.389 8.135 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.530 2.827 7.375 1.00 0.00 H new ATOM 57 N LEU A 4 -12.183 3.698 6.150 1.00 0.00 N ATOM 58 CA LEU A 4 -12.963 3.123 5.053 1.00 0.00 C ATOM 59 C LEU A 4 -12.758 3.939 3.778 1.00 0.00 C ATOM 60 O LEU A 4 -11.868 4.792 3.719 1.00 0.00 O ATOM 61 CB LEU A 4 -14.462 3.060 5.396 1.00 0.00 C ATOM 62 CG LEU A 4 -14.782 3.901 6.636 1.00 0.00 C ATOM 63 CD1 LEU A 4 -14.572 5.384 6.316 1.00 0.00 C ATOM 64 CD2 LEU A 4 -16.243 3.669 7.041 1.00 0.00 C ATOM 0 H LEU A 4 -12.736 4.149 6.879 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.610 2.104 4.895 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.047 3.419 4.549 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.755 2.025 5.570 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.124 3.610 7.455 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.800 5.982 7.198 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.535 5.550 6.023 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.231 5.677 5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -16.475 4.266 7.923 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.899 3.963 6.221 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.395 2.613 7.267 1.00 0.00 H new ATOM 76 N LEU A 5 -13.577 3.667 2.766 1.00 0.00 N ATOM 77 CA LEU A 5 -13.468 4.369 1.486 1.00 0.00 C ATOM 78 C LEU A 5 -12.141 4.027 0.824 1.00 0.00 C ATOM 79 O LEU A 5 -11.334 3.275 1.377 1.00 0.00 O ATOM 80 CB LEU A 5 -13.558 5.891 1.675 1.00 0.00 C ATOM 81 CG LEU A 5 -14.802 6.262 2.490 1.00 0.00 C ATOM 82 CD1 LEU A 5 -15.033 7.769 2.396 1.00 0.00 C ATOM 83 CD2 LEU A 5 -16.028 5.537 1.935 1.00 0.00 C ATOM 0 H LEU A 5 -14.320 2.970 2.804 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.297 4.048 0.855 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.664 6.253 2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.594 6.382 0.702 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.648 5.969 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.917 8.038 2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.165 8.296 2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -15.182 8.050 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.907 5.807 2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -16.182 5.826 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.871 4.460 1.993 1.00 0.00 H new ATOM 95 N ALA A 6 -11.917 4.585 -0.361 1.00 0.00 N ATOM 96 CA ALA A 6 -10.686 4.343 -1.102 1.00 0.00 C ATOM 97 C ALA A 6 -10.528 2.856 -1.392 1.00 0.00 C ATOM 98 O ALA A 6 -11.479 2.087 -1.260 1.00 0.00 O ATOM 99 CB ALA A 6 -9.481 4.840 -0.307 1.00 0.00 C ATOM 0 H ALA A 6 -12.574 5.209 -0.829 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.740 4.888 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.569 4.652 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.581 5.910 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.431 4.313 0.646 1.00 0.00 H new ATOM 105 N LEU A 7 -9.326 2.456 -1.783 1.00 0.00 N ATOM 106 CA LEU A 7 -9.065 1.055 -2.086 1.00 0.00 C ATOM 107 C LEU A 7 -8.219 0.426 -0.981 1.00 0.00 C ATOM 108 O LEU A 7 -6.994 0.560 -0.981 1.00 0.00 O ATOM 109 CB LEU A 7 -8.336 0.943 -3.429 1.00 0.00 C ATOM 110 CG LEU A 7 -9.292 0.453 -4.532 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.480 -1.064 -4.424 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.658 1.142 -4.403 1.00 0.00 C ATOM 0 H LEU A 7 -8.523 3.074 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.014 0.523 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.922 1.913 -3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.497 0.253 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.857 0.701 -5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.158 -1.403 -5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.516 -1.559 -4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.901 -1.310 -3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.322 0.784 -5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.092 0.911 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.532 2.221 -4.497 1.00 0.00 H new ATOM 124 N ALA A 8 -8.882 -0.270 -0.054 1.00 0.00 N ATOM 125 CA ALA A 8 -8.182 -0.931 1.052 1.00 0.00 C ATOM 126 C ALA A 8 -7.006 -1.728 0.516 1.00 0.00 C ATOM 127 O ALA A 8 -6.064 -2.059 1.236 1.00 0.00 O ATOM 128 CB ALA A 8 -9.132 -1.878 1.774 1.00 0.00 C ATOM 0 H ALA A 8 -9.895 -0.390 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.825 -0.169 1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.606 -2.366 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.977 -1.314 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.494 -2.633 1.076 1.00 0.00 H new ATOM 134 N LEU A 9 -7.085 -2.017 -0.761 1.00 0.00 N ATOM 135 CA LEU A 9 -6.047 -2.752 -1.459 1.00 0.00 C ATOM 136 C LEU A 9 -4.911 -1.813 -1.807 1.00 0.00 C ATOM 137 O LEU A 9 -3.793 -1.940 -1.305 1.00 0.00 O ATOM 138 CB LEU A 9 -6.614 -3.309 -2.749 1.00 0.00 C ATOM 139 CG LEU A 9 -6.894 -4.804 -2.607 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.072 -5.019 -1.661 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.218 -5.392 -3.982 1.00 0.00 C ATOM 0 H LEU A 9 -7.873 -1.750 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.686 -3.559 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.534 -2.783 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.911 -3.140 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.015 -5.302 -2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.269 -6.086 -1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.834 -4.602 -0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.956 -4.523 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.418 -6.459 -3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.096 -4.894 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.370 -5.242 -4.651 1.00 0.00 H new ATOM 153 N HIS A 10 -5.226 -0.851 -2.667 1.00 0.00 N ATOM 154 CA HIS A 10 -4.241 0.143 -3.079 1.00 0.00 C ATOM 155 C HIS A 10 -3.532 0.617 -1.838 1.00 0.00 C ATOM 156 O HIS A 10 -2.323 0.845 -1.823 1.00 0.00 O ATOM 157 CB HIS A 10 -4.915 1.333 -3.750 1.00 0.00 C ATOM 158 CG HIS A 10 -5.158 1.035 -5.203 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.295 2.042 -6.143 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.290 -0.146 -5.898 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.503 1.458 -7.338 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.508 0.125 -7.246 1.00 0.00 N ATOM 0 H HIS A 10 -6.147 -0.738 -3.090 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.548 -0.301 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.859 1.554 -3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.288 2.219 -3.652 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.233 -1.133 -5.463 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.648 2.001 -8.260 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.642 -0.548 -8.000 1.00 0.00 H new ATOM 171 N HIS A 11 -4.325 0.714 -0.789 1.00 0.00 N ATOM 172 CA HIS A 11 -3.843 1.104 0.516 1.00 0.00 C ATOM 173 C HIS A 11 -2.516 0.430 0.794 1.00 0.00 C ATOM 174 O HIS A 11 -1.588 1.036 1.334 1.00 0.00 O ATOM 175 CB HIS A 11 -4.866 0.637 1.542 1.00 0.00 C ATOM 176 CG HIS A 11 -5.568 1.823 2.131 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.243 2.334 3.379 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.588 2.608 1.656 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.055 3.383 3.610 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.893 3.595 2.589 1.00 0.00 N ATOM 0 H HIS A 11 -5.326 0.523 -0.821 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.706 2.184 0.564 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.589 -0.029 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.372 0.067 2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.080 2.480 0.703 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.033 3.980 4.510 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.603 4.323 2.511 1.00 0.00 H new ATOM 189 N LEU A 12 -2.442 -0.829 0.399 1.00 0.00 N ATOM 190 CA LEU A 12 -1.231 -1.613 0.581 1.00 0.00 C ATOM 191 C LEU A 12 -0.273 -1.319 -0.552 1.00 0.00 C ATOM 192 O LEU A 12 0.919 -1.093 -0.337 1.00 0.00 O ATOM 193 CB LEU A 12 -1.559 -3.110 0.602 1.00 0.00 C ATOM 194 CG LEU A 12 -1.884 -3.557 2.030 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.591 -3.647 2.846 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.835 -2.551 2.690 1.00 0.00 C ATOM 0 H LEU A 12 -3.207 -1.332 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.774 -1.344 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.406 -3.314 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.714 -3.681 0.217 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.364 -4.535 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.824 -3.965 3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.081 -4.370 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.109 -2.670 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.061 -2.876 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.362 -1.569 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.758 -2.491 2.114 1.00 0.00 H new ATOM 208 N ALA A 13 -0.818 -1.294 -1.755 1.00 0.00 N ATOM 209 CA ALA A 13 -0.018 -0.994 -2.939 1.00 0.00 C ATOM 210 C ALA A 13 0.706 0.318 -2.703 1.00 0.00 C ATOM 211 O ALA A 13 1.809 0.547 -3.197 1.00 0.00 O ATOM 212 CB ALA A 13 -0.909 -0.880 -4.180 1.00 0.00 C ATOM 0 H ALA A 13 -1.804 -1.476 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 13 0.697 -1.799 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.293 -0.656 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.434 -1.822 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.635 -0.080 -4.034 1.00 0.00 H new ATOM 218 N HIS A 14 0.056 1.160 -1.917 1.00 0.00 N ATOM 219 CA HIS A 14 0.592 2.457 -1.555 1.00 0.00 C ATOM 220 C HIS A 14 1.718 2.272 -0.567 1.00 0.00 C ATOM 221 O HIS A 14 2.822 2.784 -0.751 1.00 0.00 O ATOM 222 CB HIS A 14 -0.521 3.306 -0.952 1.00 0.00 C ATOM 223 CG HIS A 14 -0.005 4.161 0.174 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.060 5.033 0.021 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.414 4.284 1.476 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.256 5.642 1.208 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.382 5.221 2.130 1.00 0.00 N ATOM 0 H HIS A 14 -0.859 0.961 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.982 2.964 -2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.956 3.941 -1.724 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.317 2.659 -0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.229 3.738 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.024 6.379 1.392 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.314 5.522 3.102 1.00 0.00 H new ATOM 236 N LEU A 15 1.454 1.494 0.460 1.00 0.00 N ATOM 237 CA LEU A 15 2.483 1.206 1.429 1.00 0.00 C ATOM 238 C LEU A 15 3.614 0.594 0.666 1.00 0.00 C ATOM 239 O LEU A 15 4.792 0.796 0.953 1.00 0.00 O ATOM 240 CB LEU A 15 1.993 0.184 2.453 1.00 0.00 C ATOM 241 CG LEU A 15 1.215 0.855 3.592 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.718 2.244 3.184 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.008 -0.013 3.929 1.00 0.00 C ATOM 0 H LEU A 15 0.551 1.057 0.642 1.00 0.00 H new ATOM 0 HA LEU A 15 2.770 2.115 1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.356 -0.550 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.845 -0.358 2.863 1.00 0.00 H new ATOM 0 HG LEU A 15 1.878 0.963 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.171 2.693 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.570 2.874 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.059 2.155 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.558 0.449 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.629 -0.108 3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.346 -1.001 4.241 1.00 0.00 H new ATOM 255 N ALA A 16 3.206 -0.155 -0.329 1.00 0.00 N ATOM 256 CA ALA A 16 4.147 -0.832 -1.202 1.00 0.00 C ATOM 257 C ALA A 16 4.893 0.189 -2.038 1.00 0.00 C ATOM 258 O ALA A 16 6.058 0.000 -2.376 1.00 0.00 O ATOM 259 CB ALA A 16 3.417 -1.817 -2.122 1.00 0.00 C ATOM 0 H ALA A 16 2.225 -0.315 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 16 4.854 -1.388 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.140 -2.315 -2.769 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.897 -2.561 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.694 -1.277 -2.734 1.00 0.00 H new ATOM 265 N LEU A 17 4.213 1.272 -2.372 1.00 0.00 N ATOM 266 CA LEU A 17 4.814 2.327 -3.178 1.00 0.00 C ATOM 267 C LEU A 17 6.063 2.864 -2.503 1.00 0.00 C ATOM 268 O LEU A 17 7.123 2.965 -3.128 1.00 0.00 O ATOM 269 CB LEU A 17 3.782 3.449 -3.442 1.00 0.00 C ATOM 270 CG LEU A 17 4.403 4.852 -3.276 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.911 5.767 -4.404 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.989 5.455 -1.924 1.00 0.00 C ATOM 0 H LEU A 17 3.246 1.446 -2.099 1.00 0.00 H new ATOM 0 HA LEU A 17 5.113 1.913 -4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.383 3.345 -4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.943 3.340 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 17 5.489 4.765 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.350 6.758 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.208 5.350 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 5.844 -4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.432 6.445 -1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.903 5.537 -1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.338 4.811 -1.116 1.00 0.00 H new ATOM 284 N HIS A 18 5.961 3.194 -1.233 1.00 0.00 N ATOM 285 CA HIS A 18 7.140 3.697 -0.541 1.00 0.00 C ATOM 286 C HIS A 18 8.055 2.546 -0.250 1.00 0.00 C ATOM 287 O HIS A 18 9.255 2.607 -0.504 1.00 0.00 O ATOM 288 CB HIS A 18 6.771 4.454 0.721 1.00 0.00 C ATOM 289 CG HIS A 18 6.147 3.565 1.748 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.840 3.243 1.983 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.883 2.935 2.733 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.757 2.424 3.108 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.019 2.268 3.519 1.00 0.00 N flip ATOM 0 H HIS A 18 5.112 3.129 -0.672 1.00 0.00 H new ATOM 0 HA HIS A 18 7.655 4.412 -1.182 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.664 4.918 1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.080 5.259 0.471 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.047 3.554 1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.956 2.971 2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.865 2.006 3.552 1.00 0.00 H new ATOM 302 N LEU A 19 7.468 1.474 0.232 1.00 0.00 N ATOM 303 CA LEU A 19 8.234 0.265 0.492 1.00 0.00 C ATOM 304 C LEU A 19 9.052 -0.033 -0.746 1.00 0.00 C ATOM 305 O LEU A 19 10.164 -0.557 -0.681 1.00 0.00 O ATOM 306 CB LEU A 19 7.308 -0.924 0.751 1.00 0.00 C ATOM 307 CG LEU A 19 7.500 -1.438 2.171 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.987 -1.664 2.453 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.950 -0.413 3.163 1.00 0.00 C ATOM 0 H LEU A 19 6.474 1.409 0.452 1.00 0.00 H new ATOM 0 HA LEU A 19 8.862 0.417 1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.270 -0.626 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.517 -1.720 0.037 1.00 0.00 H new ATOM 0 HG LEU A 19 6.967 -2.382 2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.112 -2.032 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.383 -2.398 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.526 -0.724 2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.087 -0.781 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.482 0.531 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.888 -0.257 2.974 1.00 0.00 H new ATOM 321 N ALA A 20 8.465 0.326 -1.871 1.00 0.00 N ATOM 322 CA ALA A 20 9.111 0.122 -3.160 1.00 0.00 C ATOM 323 C ALA A 20 10.232 1.122 -3.317 1.00 0.00 C ATOM 324 O ALA A 20 11.402 0.757 -3.442 1.00 0.00 O ATOM 325 CB ALA A 20 8.109 0.293 -4.303 1.00 0.00 C ATOM 0 H ALA A 20 7.543 0.760 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 20 9.507 -0.893 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.614 0.136 -5.256 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.305 -0.435 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.693 1.300 -4.274 1.00 0.00 H new ATOM 331 N LEU A 21 9.870 2.385 -3.294 1.00 0.00 N ATOM 332 CA LEU A 21 10.856 3.444 -3.414 1.00 0.00 C ATOM 333 C LEU A 21 11.984 3.182 -2.434 1.00 0.00 C ATOM 334 O LEU A 21 13.161 3.310 -2.765 1.00 0.00 O ATOM 335 CB LEU A 21 10.208 4.793 -3.113 1.00 0.00 C ATOM 336 CG LEU A 21 9.918 5.543 -4.420 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.230 6.054 -5.026 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.216 4.610 -5.418 1.00 0.00 C ATOM 0 H LEU A 21 8.907 2.706 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 21 11.251 3.464 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.282 4.644 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.867 5.389 -2.481 1.00 0.00 H new ATOM 0 HG LEU A 21 9.266 6.389 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.019 6.586 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.717 6.730 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.888 5.210 -5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.014 5.151 -6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.858 3.755 -5.631 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.276 4.260 -4.990 1.00 0.00 H new ATOM 350 N ALA A 22 11.593 2.792 -1.231 1.00 0.00 N ATOM 351 CA ALA A 22 12.544 2.480 -0.173 1.00 0.00 C ATOM 352 C ALA A 22 13.513 1.409 -0.638 1.00 0.00 C ATOM 353 O ALA A 22 14.711 1.478 -0.372 1.00 0.00 O ATOM 354 CB ALA A 22 11.804 1.993 1.074 1.00 0.00 C ATOM 0 H ALA A 22 10.616 2.683 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 22 13.101 3.385 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.525 1.763 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.126 2.772 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.233 1.097 0.831 1.00 0.00 H new ATOM 360 N LEU A 23 12.981 0.425 -1.341 1.00 0.00 N ATOM 361 CA LEU A 23 13.797 -0.671 -1.862 1.00 0.00 C ATOM 362 C LEU A 23 14.909 -0.120 -2.741 1.00 0.00 C ATOM 363 O LEU A 23 16.050 -0.588 -2.710 1.00 0.00 O ATOM 364 CB LEU A 23 12.919 -1.612 -2.693 1.00 0.00 C ATOM 365 CG LEU A 23 13.212 -3.069 -2.321 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.201 -3.989 -3.018 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.631 -3.435 -2.770 1.00 0.00 C ATOM 0 H LEU A 23 11.989 0.357 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 23 14.235 -1.216 -1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.866 -1.389 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.107 -1.455 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 23 13.129 -3.192 -1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.410 -5.026 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.192 -3.729 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.282 -3.867 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.840 -4.472 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.714 -3.312 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.349 -2.782 -2.274 1.00 0.00 H new ATOM 379 N LYS A 24 14.545 0.866 -3.535 1.00 0.00 N ATOM 380 CA LYS A 24 15.489 1.496 -4.452 1.00 0.00 C ATOM 381 C LYS A 24 16.285 2.595 -3.754 1.00 0.00 C ATOM 382 O LYS A 24 17.491 2.721 -3.958 1.00 0.00 O ATOM 383 CB LYS A 24 14.745 2.092 -5.653 1.00 0.00 C ATOM 384 CG LYS A 24 13.529 1.221 -6.000 1.00 0.00 C ATOM 385 CD LYS A 24 13.137 1.432 -7.467 1.00 0.00 C ATOM 386 CE LYS A 24 13.027 2.933 -7.764 1.00 0.00 C ATOM 387 NZ LYS A 24 12.264 3.149 -9.024 1.00 0.00 N ATOM 0 H LYS A 24 13.602 1.253 -3.568 1.00 0.00 H new ATOM 0 HA LYS A 24 16.182 0.728 -4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.422 3.108 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.414 2.156 -6.511 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.761 0.171 -5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.691 1.475 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.880 0.976 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.186 0.940 -7.673 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.530 3.440 -6.937 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.022 3.368 -7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.194 4.169 -9.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.755 2.680 -9.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.309 2.750 -8.924 1.00 0.00 H new ATOM 401 N LYS A 25 15.603 3.395 -2.952 1.00 0.00 N ATOM 402 CA LYS A 25 16.263 4.495 -2.248 1.00 0.00 C ATOM 403 C LYS A 25 15.927 4.487 -0.761 1.00 0.00 C ATOM 404 O LYS A 25 14.760 4.594 -0.375 1.00 0.00 O ATOM 405 CB LYS A 25 15.836 5.830 -2.860 1.00 0.00 C ATOM 406 CG LYS A 25 16.639 6.086 -4.141 1.00 0.00 C ATOM 407 CD LYS A 25 17.918 6.868 -3.803 1.00 0.00 C ATOM 408 CE LYS A 25 17.554 8.301 -3.392 1.00 0.00 C ATOM 409 NZ LYS A 25 16.473 8.821 -4.279 1.00 0.00 N ATOM 0 H LYS A 25 14.603 3.310 -2.770 1.00 0.00 H new ATOM 0 HA LYS A 25 17.340 4.364 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.769 5.815 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.001 6.638 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.895 5.139 -4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.035 6.648 -4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.456 6.373 -2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.584 6.885 -4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.225 8.319 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.432 8.943 -3.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.493 9.861 -4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.621 8.473 -5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.550 8.492 -3.931 1.00 0.00 H new ATOM 423 N ALA A 26 16.959 4.378 0.072 1.00 0.00 N ATOM 424 CA ALA A 26 16.772 4.370 1.516 1.00 0.00 C ATOM 425 C ALA A 26 17.935 5.078 2.198 1.00 0.00 C ATOM 426 O ALA A 26 17.685 5.971 2.984 1.00 0.00 O ATOM 427 CB ALA A 26 16.685 2.930 2.028 1.00 0.00 C ATOM 428 OXT ALA A 26 19.062 4.712 1.933 1.00 0.00 O ATOM 0 H ALA A 26 17.930 4.294 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 26 15.844 4.892 1.749 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.545 2.936 3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.842 2.426 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 26 17.606 2.401 1.784 1.00 0.00 H new TER 434 ALA A 26