USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 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+ 180:sc= 0 (180deg=0) 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= -0.817 X(o=-0.82,f=-0.66) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -0.243 (180deg=-0.747) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.673 1.915 4.090 1.00 0.00 N ATOM 2 CA LYS A 1 -13.948 2.009 3.320 1.00 0.00 C ATOM 3 C LYS A 1 -14.127 0.768 2.442 1.00 0.00 C ATOM 4 O LYS A 1 -15.135 0.093 2.502 1.00 0.00 O ATOM 5 CB LYS A 1 -13.797 3.261 2.456 1.00 0.00 C ATOM 6 CG LYS A 1 -15.114 3.543 1.731 1.00 0.00 C ATOM 7 CD LYS A 1 -15.828 4.716 2.405 1.00 0.00 C ATOM 8 CE LYS A 1 -15.151 6.028 2.000 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.179 7.080 2.238 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.562 2.763 4.682 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.695 1.070 4.696 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.873 1.847 3.429 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.821 2.066 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.522 4.113 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.994 3.122 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.922 3.774 0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.749 2.657 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.878 4.732 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.799 4.599 3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.255 6.210 2.594 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.842 6.007 0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.789 8.010 1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.017 6.884 1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.449 7.081 3.242 1.00 0.00 H new ATOM 25 N TRP A 2 -13.155 0.462 1.627 1.00 0.00 N ATOM 26 CA TRP A 2 -13.269 -0.736 0.746 1.00 0.00 C ATOM 27 C TRP A 2 -11.995 -1.580 0.835 1.00 0.00 C ATOM 28 O TRP A 2 -11.045 -1.217 1.500 1.00 0.00 O ATOM 29 CB TRP A 2 -13.442 -0.175 -0.666 1.00 0.00 C ATOM 30 CG TRP A 2 -14.355 -1.064 -1.447 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.054 -1.632 -2.638 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.707 -1.496 -1.117 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.135 -2.385 -3.059 1.00 0.00 N ATOM 34 CE2 TRP A 2 -16.178 -2.333 -2.156 1.00 0.00 C ATOM 35 CE3 TRP A 2 -16.560 -1.245 -0.028 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -17.452 -2.901 -2.115 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -17.843 -1.815 0.016 1.00 0.00 C ATOM 38 CH2 TRP A 2 -18.288 -2.641 -1.025 1.00 0.00 C ATOM 0 H TRP A 2 -12.287 0.989 1.533 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.099 -1.382 1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.851 0.834 -0.620 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.474 -0.104 -1.162 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.122 -1.516 -3.172 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.159 -2.914 -3.931 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.227 -0.610 0.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.790 -3.537 -2.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.490 -1.616 0.857 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.276 -3.076 -0.985 1.00 0.00 H new ATOM 49 N LYS A 3 -11.967 -2.703 0.171 1.00 0.00 N ATOM 50 CA LYS A 3 -10.752 -3.566 0.219 1.00 0.00 C ATOM 51 C LYS A 3 -9.732 -3.103 -0.822 1.00 0.00 C ATOM 52 O LYS A 3 -8.619 -3.588 -0.877 1.00 0.00 O ATOM 53 CB LYS A 3 -11.251 -4.974 -0.108 1.00 0.00 C ATOM 54 CG LYS A 3 -11.727 -5.020 -1.562 1.00 0.00 C ATOM 55 CD LYS A 3 -12.560 -6.284 -1.788 1.00 0.00 C ATOM 56 CE LYS A 3 -13.978 -6.062 -1.257 1.00 0.00 C ATOM 57 NZ LYS A 3 -14.867 -6.740 -2.242 1.00 0.00 N ATOM 0 H LYS A 3 -12.732 -3.060 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.256 -3.525 1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.453 -5.700 0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.066 -5.248 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.321 -4.135 -1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.871 -5.011 -2.236 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.592 -6.526 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.099 -7.132 -1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.097 -6.486 -0.260 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.210 -5.000 -1.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.858 -6.632 -1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.736 -6.311 -3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.628 -7.751 -2.287 1.00 0.00 H new ATOM 71 N LEU A 4 -10.105 -2.167 -1.647 1.00 0.00 N ATOM 72 CA LEU A 4 -9.162 -1.667 -2.687 1.00 0.00 C ATOM 73 C LEU A 4 -8.273 -0.571 -2.098 1.00 0.00 C ATOM 74 O LEU A 4 -7.115 -0.434 -2.440 1.00 0.00 O ATOM 75 CB LEU A 4 -10.075 -1.142 -3.815 1.00 0.00 C ATOM 76 CG LEU A 4 -9.811 0.341 -4.111 1.00 0.00 C ATOM 77 CD1 LEU A 4 -10.377 0.696 -5.487 1.00 0.00 C ATOM 78 CD2 LEU A 4 -10.493 1.201 -3.045 1.00 0.00 C ATOM 0 H LEU A 4 -11.024 -1.725 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.481 -2.432 -3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.912 -1.729 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.119 -1.277 -3.532 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.737 0.528 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.189 1.749 -5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.895 0.083 -6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.451 0.510 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.307 2.255 -3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.567 1.013 -3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.092 0.949 -2.063 1.00 0.00 H new ATOM 90 N PHE A 5 -8.821 0.206 -1.220 1.00 0.00 N ATOM 91 CA PHE A 5 -8.043 1.309 -0.591 1.00 0.00 C ATOM 92 C PHE A 5 -6.809 0.761 0.117 1.00 0.00 C ATOM 93 O PHE A 5 -5.836 1.457 0.333 1.00 0.00 O ATOM 94 CB PHE A 5 -9.006 1.928 0.415 1.00 0.00 C ATOM 95 CG PHE A 5 -9.506 3.250 -0.114 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.652 4.357 -0.148 1.00 0.00 C ATOM 97 CD2 PHE A 5 -10.824 3.367 -0.572 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.115 5.584 -0.640 1.00 0.00 C ATOM 99 CE2 PHE A 5 -11.287 4.592 -1.064 1.00 0.00 C ATOM 100 CZ PHE A 5 -10.433 5.701 -1.098 1.00 0.00 C ATOM 0 H PHE A 5 -9.787 0.128 -0.903 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.683 2.032 -1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.845 1.255 0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.505 2.073 1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.635 4.266 0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.483 2.512 -0.545 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.456 6.439 -0.666 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.303 4.682 -1.418 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.791 6.647 -1.477 1.00 0.00 H new ATOM 110 N LYS A 6 -6.848 -0.482 0.480 1.00 0.00 N ATOM 111 CA LYS A 6 -5.686 -1.100 1.181 1.00 0.00 C ATOM 112 C LYS A 6 -4.516 -1.302 0.212 1.00 0.00 C ATOM 113 O LYS A 6 -3.465 -1.782 0.587 1.00 0.00 O ATOM 114 CB LYS A 6 -6.201 -2.448 1.687 1.00 0.00 C ATOM 115 CG LYS A 6 -7.317 -2.218 2.708 1.00 0.00 C ATOM 116 CD LYS A 6 -6.741 -2.310 4.122 1.00 0.00 C ATOM 117 CE LYS A 6 -7.870 -2.172 5.145 1.00 0.00 C ATOM 118 NZ LYS A 6 -7.182 -1.954 6.448 1.00 0.00 N ATOM 0 H LYS A 6 -7.639 -1.107 0.323 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.316 -0.471 1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.574 -3.043 0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.387 -3.012 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.771 -1.240 2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.104 -2.960 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.229 -3.263 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.000 -1.526 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.525 -1.336 4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.491 -3.067 5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.891 -1.850 7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.570 -2.768 6.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.604 -1.091 6.395 1.00 0.00 H new ATOM 132 N LYS A 7 -4.688 -0.940 -1.029 1.00 0.00 N ATOM 133 CA LYS A 7 -3.583 -1.114 -2.015 1.00 0.00 C ATOM 134 C LYS A 7 -3.619 0.005 -3.057 1.00 0.00 C ATOM 135 O LYS A 7 -3.095 -0.128 -4.146 1.00 0.00 O ATOM 136 CB LYS A 7 -3.852 -2.464 -2.674 1.00 0.00 C ATOM 137 CG LYS A 7 -5.245 -2.458 -3.305 1.00 0.00 C ATOM 138 CD LYS A 7 -5.200 -3.186 -4.651 1.00 0.00 C ATOM 139 CE LYS A 7 -4.842 -4.657 -4.425 1.00 0.00 C ATOM 140 NZ LYS A 7 -3.774 -4.950 -5.421 1.00 0.00 N ATOM 0 H LYS A 7 -5.544 -0.532 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.601 -1.076 -1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.098 -2.665 -3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.780 -3.262 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.959 -2.944 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.588 -1.433 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.166 -3.108 -5.151 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.464 -2.718 -5.305 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.490 -4.826 -3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.708 -5.302 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.475 -5.942 -5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.140 -4.787 -6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.960 -4.326 -5.250 1.00 0.00 H new ATOM 154 N ILE A 8 -4.234 1.106 -2.732 1.00 0.00 N ATOM 155 CA ILE A 8 -4.307 2.236 -3.703 1.00 0.00 C ATOM 156 C ILE A 8 -2.982 3.004 -3.727 1.00 0.00 C ATOM 157 O ILE A 8 -2.352 3.138 -4.757 1.00 0.00 O ATOM 158 CB ILE A 8 -5.439 3.130 -3.192 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.786 2.500 -3.554 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.337 4.512 -3.842 1.00 0.00 C ATOM 161 CD1 ILE A 8 -7.006 2.598 -5.065 1.00 0.00 C ATOM 0 H ILE A 8 -4.690 1.274 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.490 1.891 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.359 3.231 -2.110 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.808 1.457 -3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.592 3.009 -3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.144 5.147 -3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.378 4.963 -3.589 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.416 4.412 -4.924 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.965 2.149 -5.323 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.003 3.646 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.207 2.069 -5.584 1.00 0.00 H new ATOM 173 N GLY A 9 -2.555 3.513 -2.603 1.00 0.00 N ATOM 174 CA GLY A 9 -1.273 4.274 -2.576 1.00 0.00 C ATOM 175 C GLY A 9 -0.738 4.348 -1.144 1.00 0.00 C ATOM 176 O GLY A 9 -0.441 5.411 -0.638 1.00 0.00 O ATOM 0 H GLY A 9 -3.036 3.436 -1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.540 3.791 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.429 5.279 -2.967 1.00 0.00 H new ATOM 180 N ILE A 10 -0.604 3.227 -0.488 1.00 0.00 N ATOM 181 CA ILE A 10 -0.079 3.240 0.907 1.00 0.00 C ATOM 182 C ILE A 10 0.338 1.835 1.327 1.00 0.00 C ATOM 183 O ILE A 10 1.379 1.633 1.921 1.00 0.00 O ATOM 184 CB ILE A 10 -1.237 3.742 1.762 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.763 3.938 3.204 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.363 2.713 1.732 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.693 4.920 3.919 1.00 0.00 C ATOM 0 H ILE A 10 -0.835 2.305 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 10 0.803 3.872 1.012 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.597 4.693 1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.754 2.982 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.259 4.316 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.195 3.066 2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.700 2.572 0.705 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.000 1.765 2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.355 5.059 4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.679 5.878 3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.708 4.523 3.922 1.00 0.00 H new ATOM 199 N GLY A 11 -0.456 0.864 1.005 1.00 0.00 N ATOM 200 CA GLY A 11 -0.098 -0.536 1.364 1.00 0.00 C ATOM 201 C GLY A 11 1.085 -0.948 0.507 1.00 0.00 C ATOM 202 O GLY A 11 2.073 -1.471 0.984 1.00 0.00 O ATOM 0 H GLY A 11 -1.340 0.974 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.154 -0.606 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.944 -1.202 1.193 1.00 0.00 H new ATOM 206 N LYS A 12 0.995 -0.676 -0.755 1.00 0.00 N ATOM 207 CA LYS A 12 2.119 -1.002 -1.670 1.00 0.00 C ATOM 208 C LYS A 12 3.258 -0.020 -1.408 1.00 0.00 C ATOM 209 O LYS A 12 4.378 -0.210 -1.839 1.00 0.00 O ATOM 210 CB LYS A 12 1.558 -0.824 -3.081 1.00 0.00 C ATOM 211 CG LYS A 12 2.705 -0.852 -4.094 1.00 0.00 C ATOM 212 CD LYS A 12 3.212 0.572 -4.330 1.00 0.00 C ATOM 213 CE LYS A 12 2.593 1.129 -5.614 1.00 0.00 C ATOM 214 NZ LYS A 12 1.946 2.407 -5.207 1.00 0.00 N ATOM 0 H LYS A 12 0.187 -0.239 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 12 2.508 -2.011 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.844 -1.617 -3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.018 0.120 -3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.515 -1.481 -3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.365 -1.289 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.952 1.207 -3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.299 0.574 -4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.352 1.297 -6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.866 0.435 -6.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.499 2.849 -6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.223 2.215 -4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.664 3.051 -4.817 1.00 0.00 H new ATOM 228 N PHE A 13 2.970 1.027 -0.686 1.00 0.00 N ATOM 229 CA PHE A 13 4.016 2.032 -0.362 1.00 0.00 C ATOM 230 C PHE A 13 5.095 1.379 0.482 1.00 0.00 C ATOM 231 O PHE A 13 6.275 1.601 0.298 1.00 0.00 O ATOM 232 CB PHE A 13 3.284 3.108 0.439 1.00 0.00 C ATOM 233 CG PHE A 13 3.505 4.457 -0.195 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.695 5.149 0.040 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.518 5.013 -1.016 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.904 6.402 -0.548 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.725 6.266 -1.605 1.00 0.00 C ATOM 238 CZ PHE A 13 3.918 6.961 -1.371 1.00 0.00 C ATOM 0 H PHE A 13 2.046 1.229 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 13 4.500 2.445 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.218 2.884 0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.644 3.116 1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.454 4.717 0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.598 4.476 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.825 6.937 -0.367 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.965 6.697 -2.240 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.078 7.928 -1.825 1.00 0.00 H new ATOM 248 N LEU A 14 4.689 0.565 1.400 1.00 0.00 N ATOM 249 CA LEU A 14 5.677 -0.128 2.263 1.00 0.00 C ATOM 250 C LEU A 14 6.410 -1.169 1.437 1.00 0.00 C ATOM 251 O LEU A 14 7.513 -1.569 1.751 1.00 0.00 O ATOM 252 CB LEU A 14 4.856 -0.764 3.390 1.00 0.00 C ATOM 253 CG LEU A 14 4.454 0.305 4.419 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.594 1.315 4.610 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.207 1.039 3.922 1.00 0.00 C ATOM 0 H LEU A 14 3.712 0.346 1.594 1.00 0.00 H new ATOM 0 HA LEU A 14 6.434 0.540 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.964 -1.237 2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.437 -1.548 3.876 1.00 0.00 H new ATOM 0 HG LEU A 14 4.247 -0.180 5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.296 2.066 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.484 0.796 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.813 1.801 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.918 1.798 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.422 1.515 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.391 0.327 3.797 1.00 0.00 H new ATOM 267 N HIS A 15 5.823 -1.572 0.355 1.00 0.00 N ATOM 268 CA HIS A 15 6.509 -2.545 -0.527 1.00 0.00 C ATOM 269 C HIS A 15 7.597 -1.797 -1.281 1.00 0.00 C ATOM 270 O HIS A 15 8.561 -2.369 -1.749 1.00 0.00 O ATOM 271 CB HIS A 15 5.433 -3.078 -1.475 1.00 0.00 C ATOM 272 CG HIS A 15 4.567 -4.070 -0.745 1.00 0.00 C ATOM 273 ND1 HIS A 15 5.041 -4.826 0.315 1.00 0.00 N ATOM 274 CD2 HIS A 15 3.255 -4.438 -0.911 1.00 0.00 C ATOM 275 CE1 HIS A 15 4.030 -5.605 0.742 1.00 0.00 C ATOM 276 NE2 HIS A 15 2.918 -5.407 0.029 1.00 0.00 N ATOM 0 H HIS A 15 4.900 -1.272 0.042 1.00 0.00 H new ATOM 0 HA HIS A 15 6.974 -3.371 0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.825 -2.255 -1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.898 -3.552 -2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.586 -4.036 -1.658 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.108 -6.305 1.561 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.016 -5.867 0.148 1.00 0.00 H new ATOM 284 N SER A 16 7.456 -0.504 -1.365 1.00 0.00 N ATOM 285 CA SER A 16 8.489 0.313 -2.046 1.00 0.00 C ATOM 286 C SER A 16 9.618 0.587 -1.063 1.00 0.00 C ATOM 287 O SER A 16 10.773 0.677 -1.429 1.00 0.00 O ATOM 288 CB SER A 16 7.784 1.608 -2.444 1.00 0.00 C ATOM 289 OG SER A 16 8.527 2.252 -3.470 1.00 0.00 O ATOM 0 H SER A 16 6.666 0.021 -0.989 1.00 0.00 H new ATOM 0 HA SER A 16 8.919 -0.179 -2.918 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.773 1.393 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.691 2.265 -1.579 1.00 0.00 H new ATOM 0 HG SER A 16 8.076 3.083 -3.729 1.00 0.00 H new ATOM 295 N ALA A 17 9.289 0.695 0.193 1.00 0.00 N ATOM 296 CA ALA A 17 10.343 0.934 1.213 1.00 0.00 C ATOM 297 C ALA A 17 11.183 -0.328 1.358 1.00 0.00 C ATOM 298 O ALA A 17 12.338 -0.286 1.732 1.00 0.00 O ATOM 299 CB ALA A 17 9.593 1.248 2.508 1.00 0.00 C ATOM 0 H ALA A 17 8.338 0.628 0.556 1.00 0.00 H new ATOM 0 HA ALA A 17 11.016 1.749 0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.310 1.436 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.971 2.131 2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.962 0.401 2.778 1.00 0.00 H new ATOM 305 N LYS A 18 10.610 -1.450 1.038 1.00 0.00 N ATOM 306 CA LYS A 18 11.373 -2.724 1.126 1.00 0.00 C ATOM 307 C LYS A 18 12.356 -2.788 -0.035 1.00 0.00 C ATOM 308 O LYS A 18 13.519 -3.100 0.122 1.00 0.00 O ATOM 309 CB LYS A 18 10.323 -3.832 1.016 1.00 0.00 C ATOM 310 CG LYS A 18 10.889 -5.134 1.584 1.00 0.00 C ATOM 311 CD LYS A 18 11.020 -6.166 0.462 1.00 0.00 C ATOM 312 CE LYS A 18 9.636 -6.716 0.107 1.00 0.00 C ATOM 313 NZ LYS A 18 9.368 -6.220 -1.272 1.00 0.00 N ATOM 0 H LYS A 18 9.646 -1.542 0.719 1.00 0.00 H new ATOM 0 HA LYS A 18 11.945 -2.817 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.422 -3.548 1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.036 -3.973 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.862 -4.952 2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.236 -5.515 2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.477 -5.708 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.676 -6.978 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.622 -7.805 0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.879 -6.363 0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.732 -6.882 -1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.921 -5.282 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.264 -6.149 -1.796 1.00 0.00 H new ATOM 327 N LYS A 19 11.882 -2.468 -1.198 1.00 0.00 N ATOM 328 CA LYS A 19 12.759 -2.471 -2.403 1.00 0.00 C ATOM 329 C LYS A 19 13.466 -1.121 -2.531 1.00 0.00 C ATOM 330 O LYS A 19 14.147 -0.854 -3.500 1.00 0.00 O ATOM 331 CB LYS A 19 11.813 -2.693 -3.581 1.00 0.00 C ATOM 332 CG LYS A 19 10.928 -1.458 -3.761 1.00 0.00 C ATOM 333 CD LYS A 19 9.918 -1.710 -4.883 1.00 0.00 C ATOM 334 CE LYS A 19 10.592 -1.485 -6.239 1.00 0.00 C ATOM 335 NZ LYS A 19 9.472 -1.411 -7.218 1.00 0.00 N ATOM 0 H LYS A 19 10.913 -2.200 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 19 13.532 -3.238 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.384 -2.880 -4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.196 -3.574 -3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.405 -1.234 -2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.542 -0.589 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.536 -2.729 -4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.064 -1.042 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.179 -0.567 -6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.274 -2.300 -6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.855 -1.258 -8.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.935 -2.302 -7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.843 -0.622 -6.967 1.00 0.00 H new ATOM 349 N PHE A 20 13.301 -0.267 -1.558 1.00 0.00 N ATOM 350 CA PHE A 20 13.948 1.065 -1.605 1.00 0.00 C ATOM 351 C PHE A 20 15.408 0.942 -2.061 1.00 0.00 C ATOM 352 O PHE A 20 15.929 -0.147 -2.201 1.00 0.00 O ATOM 353 CB PHE A 20 13.866 1.551 -0.161 1.00 0.00 C ATOM 354 CG PHE A 20 14.937 0.871 0.662 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.820 -0.489 0.981 1.00 0.00 C ATOM 356 CD2 PHE A 20 16.047 1.600 1.101 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.815 -1.117 1.740 1.00 0.00 C ATOM 358 CE2 PHE A 20 17.041 0.972 1.860 1.00 0.00 C ATOM 359 CZ PHE A 20 16.926 -0.387 2.180 1.00 0.00 C ATOM 0 H PHE A 20 12.738 -0.442 -0.725 1.00 0.00 H new ATOM 0 HA PHE A 20 13.472 1.748 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.995 2.633 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.881 1.332 0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.963 -1.052 0.642 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.137 2.648 0.854 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.726 -2.165 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.898 1.536 2.199 1.00 0.00 H new ATOM 0 HZ PHE A 20 17.694 -0.871 2.766 1.00 0.00 H new HETATM 369 N NH2 A 21 16.096 2.026 -2.290 1.00 0.00 N TER 372 NH2 A 21