USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 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+ -112:sc= 0 (180deg=-0.0304) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.245) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.596 11.822 0.049 1.00 0.00 N ATOM 2 CA LYS A 1 -12.942 10.624 -0.772 1.00 0.00 C ATOM 3 C LYS A 1 -11.912 9.513 -0.545 1.00 0.00 C ATOM 4 O LYS A 1 -10.789 9.593 -1.000 1.00 0.00 O ATOM 5 CB LYS A 1 -12.898 11.113 -2.222 1.00 0.00 C ATOM 6 CG LYS A 1 -14.301 11.547 -2.653 1.00 0.00 C ATOM 7 CD LYS A 1 -14.260 12.064 -4.092 1.00 0.00 C ATOM 8 CE LYS A 1 -14.746 10.964 -5.041 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.818 11.605 -6.387 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.301 12.569 -0.113 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.591 11.563 1.056 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.655 12.170 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.916 10.210 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.202 11.947 -2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.534 10.319 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.991 10.707 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.672 12.326 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.889 12.949 -4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.245 12.364 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.060 10.117 -5.045 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.720 10.583 -4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.144 10.908 -7.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.484 12.403 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.875 11.952 -6.657 1.00 0.00 H new ATOM 25 N ALA A 2 -12.285 8.476 0.158 1.00 0.00 N ATOM 26 CA ALA A 2 -11.322 7.365 0.411 1.00 0.00 C ATOM 27 C ALA A 2 -12.060 6.029 0.521 1.00 0.00 C ATOM 28 O ALA A 2 -12.609 5.691 1.550 1.00 0.00 O ATOM 29 CB ALA A 2 -10.647 7.716 1.737 1.00 0.00 C ATOM 0 H ALA A 2 -13.211 8.351 0.566 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.600 7.259 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.922 6.943 1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.137 8.675 1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.400 7.781 2.523 1.00 0.00 H new ATOM 35 N LYS A 3 -12.069 5.266 -0.536 1.00 0.00 N ATOM 36 CA LYS A 3 -12.760 3.946 -0.506 1.00 0.00 C ATOM 37 C LYS A 3 -11.888 2.899 -1.203 1.00 0.00 C ATOM 38 O LYS A 3 -11.903 2.770 -2.410 1.00 0.00 O ATOM 39 CB LYS A 3 -14.067 4.165 -1.270 1.00 0.00 C ATOM 40 CG LYS A 3 -15.183 4.494 -0.278 1.00 0.00 C ATOM 41 CD LYS A 3 -16.330 5.199 -1.007 1.00 0.00 C ATOM 42 CE LYS A 3 -15.955 6.663 -1.258 1.00 0.00 C ATOM 43 NZ LYS A 3 -17.203 7.304 -1.763 1.00 0.00 N ATOM 0 H LYS A 3 -11.625 5.501 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.946 3.588 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.951 4.978 -1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.323 3.272 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.546 3.580 0.193 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.799 5.132 0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.536 4.698 -1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -17.242 5.143 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.608 7.143 -0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.148 6.744 -1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.023 8.310 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.506 6.831 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.952 7.219 -1.046 1.00 0.00 H new ATOM 57 N LEU A 4 -11.115 2.163 -0.452 1.00 0.00 N ATOM 58 CA LEU A 4 -10.228 1.140 -1.078 1.00 0.00 C ATOM 59 C LEU A 4 -9.834 0.068 -0.057 1.00 0.00 C ATOM 60 O LEU A 4 -8.856 -0.632 -0.226 1.00 0.00 O ATOM 61 CB LEU A 4 -8.995 1.924 -1.538 1.00 0.00 C ATOM 62 CG LEU A 4 -8.480 2.802 -0.390 1.00 0.00 C ATOM 63 CD1 LEU A 4 -7.445 2.022 0.422 1.00 0.00 C ATOM 64 CD2 LEU A 4 -7.830 4.065 -0.964 1.00 0.00 C ATOM 0 H LEU A 4 -11.059 2.225 0.565 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.717 0.619 -1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.214 1.235 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.247 2.545 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.313 3.083 0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.078 2.645 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.906 1.123 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.612 1.742 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.464 4.689 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.997 3.785 -1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.566 4.621 -1.544 1.00 0.00 H new ATOM 76 N PHE A 5 -10.588 -0.068 0.999 1.00 0.00 N ATOM 77 CA PHE A 5 -10.257 -1.097 2.027 1.00 0.00 C ATOM 78 C PHE A 5 -10.511 -2.498 1.473 1.00 0.00 C ATOM 79 O PHE A 5 -11.489 -3.140 1.798 1.00 0.00 O ATOM 80 CB PHE A 5 -11.198 -0.810 3.197 1.00 0.00 C ATOM 81 CG PHE A 5 -10.447 -0.940 4.500 1.00 0.00 C ATOM 82 CD1 PHE A 5 -9.334 -1.785 4.591 1.00 0.00 C ATOM 83 CD2 PHE A 5 -10.868 -0.214 5.619 1.00 0.00 C ATOM 84 CE1 PHE A 5 -8.642 -1.902 5.803 1.00 0.00 C ATOM 85 CE2 PHE A 5 -10.177 -0.331 6.830 1.00 0.00 C ATOM 86 CZ PHE A 5 -9.064 -1.175 6.923 1.00 0.00 C ATOM 0 H PHE A 5 -11.420 0.489 1.195 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.210 -1.056 2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.613 0.194 3.104 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -12.038 -1.505 3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.009 -2.346 3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.727 0.437 5.548 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.783 -2.553 5.874 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.502 0.230 7.693 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.531 -1.265 7.858 1.00 0.00 H new ATOM 96 N LYS A 6 -9.632 -2.980 0.643 1.00 0.00 N ATOM 97 CA LYS A 6 -9.814 -4.342 0.073 1.00 0.00 C ATOM 98 C LYS A 6 -8.452 -5.022 -0.074 1.00 0.00 C ATOM 99 O LYS A 6 -8.316 -6.023 -0.748 1.00 0.00 O ATOM 100 CB LYS A 6 -10.472 -4.119 -1.298 1.00 0.00 C ATOM 101 CG LYS A 6 -9.405 -3.790 -2.349 1.00 0.00 C ATOM 102 CD LYS A 6 -10.034 -2.988 -3.491 1.00 0.00 C ATOM 103 CE LYS A 6 -9.031 -2.866 -4.642 1.00 0.00 C ATOM 104 NZ LYS A 6 -8.099 -1.777 -4.231 1.00 0.00 N ATOM 0 H LYS A 6 -8.793 -2.489 0.334 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.425 -4.986 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.023 -5.012 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.194 -3.305 -1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.596 -3.219 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.967 -4.710 -2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.943 -3.480 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.322 -1.997 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.497 -3.803 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.533 -2.623 -5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.232 -0.953 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.296 -1.504 -3.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.118 -2.113 -4.307 1.00 0.00 H new ATOM 118 N LYS A 7 -7.436 -4.476 0.540 1.00 0.00 N ATOM 119 CA LYS A 7 -6.084 -5.093 0.408 1.00 0.00 C ATOM 120 C LYS A 7 -5.329 -5.082 1.740 1.00 0.00 C ATOM 121 O LYS A 7 -5.417 -4.146 2.511 1.00 0.00 O ATOM 122 CB LYS A 7 -5.360 -4.225 -0.619 1.00 0.00 C ATOM 123 CG LYS A 7 -5.293 -4.970 -1.951 1.00 0.00 C ATOM 124 CD LYS A 7 -3.832 -5.140 -2.368 1.00 0.00 C ATOM 125 CE LYS A 7 -3.380 -6.569 -2.064 1.00 0.00 C ATOM 126 NZ LYS A 7 -1.937 -6.603 -2.429 1.00 0.00 N ATOM 0 H LYS A 7 -7.482 -3.639 1.121 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.148 -6.138 0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.883 -3.277 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.355 -3.990 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.772 -5.945 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.839 -4.418 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.719 -4.930 -3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.204 -4.427 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.527 -6.814 -1.012 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.951 -7.295 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.555 -7.553 -2.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.828 -6.373 -3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.418 -5.907 -1.857 1.00 0.00 H new ATOM 140 N ILE A 8 -4.583 -6.121 2.008 1.00 0.00 N ATOM 141 CA ILE A 8 -3.812 -6.188 3.281 1.00 0.00 C ATOM 142 C ILE A 8 -2.351 -6.561 2.999 1.00 0.00 C ATOM 143 O ILE A 8 -1.528 -6.602 3.891 1.00 0.00 O ATOM 144 CB ILE A 8 -4.484 -7.298 4.088 1.00 0.00 C ATOM 145 CG1 ILE A 8 -6.009 -7.190 3.945 1.00 0.00 C ATOM 146 CG2 ILE A 8 -4.081 -7.165 5.560 1.00 0.00 C ATOM 147 CD1 ILE A 8 -6.697 -8.122 4.946 1.00 0.00 C ATOM 0 H ILE A 8 -4.475 -6.930 1.396 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.807 -5.234 3.808 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.164 -8.271 3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.326 -6.161 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.306 -7.451 2.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.558 -7.955 6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.998 -7.252 5.650 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.400 -6.194 5.938 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.778 -8.038 4.837 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.391 -9.151 4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.412 -7.841 5.960 1.00 0.00 H new ATOM 159 N GLY A 9 -2.031 -6.851 1.768 1.00 0.00 N ATOM 160 CA GLY A 9 -0.633 -7.244 1.425 1.00 0.00 C ATOM 161 C GLY A 9 0.202 -6.014 1.068 1.00 0.00 C ATOM 162 O GLY A 9 1.249 -6.119 0.461 1.00 0.00 O ATOM 0 H GLY A 9 -2.680 -6.833 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.179 -7.765 2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.641 -7.940 0.586 1.00 0.00 H new ATOM 166 N ILE A 10 -0.248 -4.851 1.433 1.00 0.00 N ATOM 167 CA ILE A 10 0.531 -3.618 1.105 1.00 0.00 C ATOM 168 C ILE A 10 1.653 -3.409 2.123 1.00 0.00 C ATOM 169 O ILE A 10 2.467 -2.518 1.990 1.00 0.00 O ATOM 170 CB ILE A 10 -0.474 -2.469 1.181 1.00 0.00 C ATOM 171 CG1 ILE A 10 -1.607 -2.707 0.178 1.00 0.00 C ATOM 172 CG2 ILE A 10 0.232 -1.151 0.847 1.00 0.00 C ATOM 173 CD1 ILE A 10 -2.492 -1.460 0.102 1.00 0.00 C ATOM 0 H ILE A 10 -1.118 -4.695 1.943 1.00 0.00 H new ATOM 0 HA ILE A 10 0.999 -3.685 0.123 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.887 -2.418 2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.195 -2.934 -0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.201 -3.569 0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.484 -0.331 0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.037 -0.978 1.562 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.646 -1.205 -0.160 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.298 -1.629 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.915 -1.254 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.894 -0.608 -0.222 1.00 0.00 H new ATOM 185 N GLY A 11 1.705 -4.224 3.135 1.00 0.00 N ATOM 186 CA GLY A 11 2.779 -4.072 4.157 1.00 0.00 C ATOM 187 C GLY A 11 4.135 -4.058 3.463 1.00 0.00 C ATOM 188 O GLY A 11 4.699 -3.018 3.181 1.00 0.00 O ATOM 0 H GLY A 11 1.052 -4.990 3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.635 -3.149 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.733 -4.891 4.874 1.00 0.00 H new ATOM 192 N LYS A 12 4.654 -5.211 3.185 1.00 0.00 N ATOM 193 CA LYS A 12 5.977 -5.300 2.501 1.00 0.00 C ATOM 194 C LYS A 12 6.039 -4.306 1.342 1.00 0.00 C ATOM 195 O LYS A 12 7.085 -3.781 1.019 1.00 0.00 O ATOM 196 CB LYS A 12 6.053 -6.743 1.990 1.00 0.00 C ATOM 197 CG LYS A 12 7.154 -6.864 0.933 1.00 0.00 C ATOM 198 CD LYS A 12 7.601 -8.324 0.828 1.00 0.00 C ATOM 199 CE LYS A 12 7.329 -8.844 -0.586 1.00 0.00 C ATOM 200 NZ LYS A 12 8.491 -8.379 -1.395 1.00 0.00 N ATOM 0 H LYS A 12 4.220 -6.108 3.401 1.00 0.00 H new ATOM 0 HA LYS A 12 6.809 -5.058 3.163 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.256 -7.421 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.094 -7.038 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.787 -6.515 -0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.001 -6.231 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.663 -8.407 1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.067 -8.932 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.248 -9.931 -0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.391 -8.450 -0.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.378 -8.697 -2.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.538 -7.340 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.369 -8.775 -1.002 1.00 0.00 H new ATOM 214 N PHE A 13 4.926 -4.031 0.720 1.00 0.00 N ATOM 215 CA PHE A 13 4.931 -3.063 -0.407 1.00 0.00 C ATOM 216 C PHE A 13 5.481 -1.725 0.065 1.00 0.00 C ATOM 217 O PHE A 13 6.327 -1.121 -0.564 1.00 0.00 O ATOM 218 CB PHE A 13 3.462 -2.929 -0.797 1.00 0.00 C ATOM 219 CG PHE A 13 3.347 -2.525 -2.248 1.00 0.00 C ATOM 220 CD1 PHE A 13 4.423 -1.904 -2.896 1.00 0.00 C ATOM 221 CD2 PHE A 13 2.159 -2.770 -2.946 1.00 0.00 C ATOM 222 CE1 PHE A 13 4.309 -1.529 -4.240 1.00 0.00 C ATOM 223 CE2 PHE A 13 2.046 -2.397 -4.290 1.00 0.00 C ATOM 224 CZ PHE A 13 3.121 -1.776 -4.937 1.00 0.00 C ATOM 0 H PHE A 13 4.017 -4.435 0.944 1.00 0.00 H new ATOM 0 HA PHE A 13 5.552 -3.387 -1.242 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.946 -3.875 -0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.976 -2.186 -0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.340 -1.715 -2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.329 -3.247 -2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.138 -1.049 -4.739 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.129 -2.588 -4.828 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.033 -1.488 -5.974 1.00 0.00 H new ATOM 234 N LEU A 14 5.000 -1.269 1.174 1.00 0.00 N ATOM 235 CA LEU A 14 5.474 0.034 1.722 1.00 0.00 C ATOM 236 C LEU A 14 6.990 0.011 1.889 1.00 0.00 C ATOM 237 O LEU A 14 7.639 1.038 1.968 1.00 0.00 O ATOM 238 CB LEU A 14 4.780 0.175 3.077 1.00 0.00 C ATOM 239 CG LEU A 14 3.451 0.909 2.889 1.00 0.00 C ATOM 240 CD1 LEU A 14 2.580 0.724 4.132 1.00 0.00 C ATOM 241 CD2 LEU A 14 3.721 2.399 2.676 1.00 0.00 C ATOM 0 H LEU A 14 4.292 -1.741 1.736 1.00 0.00 H new ATOM 0 HA LEU A 14 5.241 0.870 1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.607 -0.808 3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.417 0.724 3.770 1.00 0.00 H new ATOM 0 HG LEU A 14 2.933 0.502 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.634 1.248 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.388 -0.338 4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.097 1.130 5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.776 2.925 2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.240 2.803 3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.340 2.533 1.789 1.00 0.00 H new ATOM 253 N HIS A 15 7.560 -1.153 1.930 1.00 0.00 N ATOM 254 CA HIS A 15 9.031 -1.255 2.079 1.00 0.00 C ATOM 255 C HIS A 15 9.700 -0.951 0.747 1.00 0.00 C ATOM 256 O HIS A 15 10.767 -0.373 0.684 1.00 0.00 O ATOM 257 CB HIS A 15 9.253 -2.705 2.486 1.00 0.00 C ATOM 258 CG HIS A 15 10.300 -2.780 3.562 1.00 0.00 C ATOM 259 ND1 HIS A 15 11.581 -3.250 3.317 1.00 0.00 N ATOM 260 CD2 HIS A 15 10.269 -2.451 4.894 1.00 0.00 C ATOM 261 CE1 HIS A 15 12.262 -3.190 4.477 1.00 0.00 C ATOM 262 NE2 HIS A 15 11.509 -2.710 5.470 1.00 0.00 N ATOM 0 H HIS A 15 7.068 -2.044 1.866 1.00 0.00 H new ATOM 0 HA HIS A 15 9.447 -0.556 2.804 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.319 -3.138 2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.565 -3.291 1.621 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.412 -2.052 5.416 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.292 -3.493 4.591 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.784 -2.565 6.441 1.00 0.00 H new ATOM 270 N SER A 16 9.063 -1.325 -0.314 1.00 0.00 N ATOM 271 CA SER A 16 9.636 -1.051 -1.661 1.00 0.00 C ATOM 272 C SER A 16 9.593 0.446 -1.927 1.00 0.00 C ATOM 273 O SER A 16 10.339 0.976 -2.726 1.00 0.00 O ATOM 274 CB SER A 16 8.740 -1.808 -2.641 1.00 0.00 C ATOM 275 OG SER A 16 8.703 -3.182 -2.280 1.00 0.00 O ATOM 0 H SER A 16 8.166 -1.811 -0.314 1.00 0.00 H new ATOM 0 HA SER A 16 10.675 -1.368 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.733 -1.390 -2.628 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.118 -1.697 -3.657 1.00 0.00 H new ATOM 0 HG SER A 16 8.128 -3.669 -2.906 1.00 0.00 H new ATOM 281 N ALA A 17 8.732 1.130 -1.237 1.00 0.00 N ATOM 282 CA ALA A 17 8.635 2.602 -1.412 1.00 0.00 C ATOM 283 C ALA A 17 9.862 3.254 -0.800 1.00 0.00 C ATOM 284 O ALA A 17 10.424 4.189 -1.336 1.00 0.00 O ATOM 285 CB ALA A 17 7.371 3.013 -0.661 1.00 0.00 C ATOM 0 H ALA A 17 8.087 0.732 -0.555 1.00 0.00 H new ATOM 0 HA ALA A 17 8.588 2.904 -2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.232 4.091 -0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.510 2.501 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.467 2.741 0.390 1.00 0.00 H new ATOM 291 N LYS A 18 10.292 2.743 0.311 1.00 0.00 N ATOM 292 CA LYS A 18 11.507 3.305 0.958 1.00 0.00 C ATOM 293 C LYS A 18 12.713 3.046 0.057 1.00 0.00 C ATOM 294 O LYS A 18 13.769 3.623 0.224 1.00 0.00 O ATOM 295 CB LYS A 18 11.652 2.554 2.283 1.00 0.00 C ATOM 296 CG LYS A 18 11.875 3.558 3.418 1.00 0.00 C ATOM 297 CD LYS A 18 13.147 3.188 4.185 1.00 0.00 C ATOM 298 CE LYS A 18 12.819 3.002 5.669 1.00 0.00 C ATOM 299 NZ LYS A 18 13.451 4.165 6.355 1.00 0.00 N ATOM 0 H LYS A 18 9.858 1.961 0.802 1.00 0.00 H new ATOM 0 HA LYS A 18 11.437 4.380 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.758 1.962 2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.489 1.858 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.962 4.567 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.018 3.557 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.574 2.271 3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.897 3.970 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.742 2.984 5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.216 2.059 6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.269 4.106 7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.477 4.153 6.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.049 5.049 5.982 1.00 0.00 H new ATOM 313 N LYS A 19 12.553 2.175 -0.901 1.00 0.00 N ATOM 314 CA LYS A 19 13.679 1.861 -1.829 1.00 0.00 C ATOM 315 C LYS A 19 13.739 2.885 -2.962 1.00 0.00 C ATOM 316 O LYS A 19 14.763 3.080 -3.588 1.00 0.00 O ATOM 317 CB LYS A 19 13.361 0.469 -2.377 1.00 0.00 C ATOM 318 CG LYS A 19 14.491 -0.494 -2.013 1.00 0.00 C ATOM 319 CD LYS A 19 14.130 -1.238 -0.727 1.00 0.00 C ATOM 320 CE LYS A 19 15.387 -1.423 0.125 1.00 0.00 C ATOM 321 NZ LYS A 19 16.247 -2.350 -0.662 1.00 0.00 N ATOM 0 H LYS A 19 11.689 1.665 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 19 14.647 1.892 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.417 0.111 -1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.240 0.512 -3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.654 -1.204 -2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.423 0.055 -1.879 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.379 -0.679 -0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.693 -2.208 -0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.889 -0.472 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.145 -1.842 1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.969 -2.766 -0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.661 -3.107 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.713 -1.824 -1.429 1.00 0.00 H new ATOM 335 N PHE A 20 12.650 3.541 -3.225 1.00 0.00 N ATOM 336 CA PHE A 20 12.630 4.560 -4.318 1.00 0.00 C ATOM 337 C PHE A 20 12.488 5.966 -3.724 1.00 0.00 C ATOM 338 O PHE A 20 11.573 6.694 -4.056 1.00 0.00 O ATOM 339 CB PHE A 20 11.403 4.208 -5.165 1.00 0.00 C ATOM 340 CG PHE A 20 11.521 4.821 -6.547 1.00 0.00 C ATOM 341 CD1 PHE A 20 12.536 5.747 -6.833 1.00 0.00 C ATOM 342 CD2 PHE A 20 10.606 4.462 -7.546 1.00 0.00 C ATOM 343 CE1 PHE A 20 12.633 6.309 -8.112 1.00 0.00 C ATOM 344 CE2 PHE A 20 10.704 5.025 -8.825 1.00 0.00 C ATOM 345 CZ PHE A 20 11.717 5.949 -9.107 1.00 0.00 C ATOM 0 H PHE A 20 11.766 3.419 -2.731 1.00 0.00 H new ATOM 0 HA PHE A 20 13.547 4.554 -4.908 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.309 3.125 -5.247 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.499 4.570 -4.675 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.243 6.026 -6.066 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.824 3.750 -7.329 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.415 7.021 -8.331 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.998 4.746 -9.593 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.792 6.384 -10.093 1.00 0.00 H new HETATM 355 N NH2 A 21 13.360 6.382 -2.846 1.00 0.00 N TER 358 NH2 A 21