USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 Set 1.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -0.0517 X(o=-0.052,f=-0.06) 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+ -145:sc= -0.0439 (180deg=-0.735) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -90:sc= 0.384 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.277 3.912 1.224 1.00 0.00 N ATOM 2 CA LYS A 1 -13.968 2.652 1.960 1.00 0.00 C ATOM 3 C LYS A 1 -14.486 1.441 1.177 1.00 0.00 C ATOM 4 O LYS A 1 -15.551 0.924 1.448 1.00 0.00 O ATOM 5 CB LYS A 1 -14.699 2.781 3.298 1.00 0.00 C ATOM 6 CG LYS A 1 -13.809 3.529 4.295 1.00 0.00 C ATOM 7 CD LYS A 1 -13.291 2.553 5.353 1.00 0.00 C ATOM 8 CE LYS A 1 -14.130 2.686 6.627 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.188 3.208 7.656 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.921 4.726 1.765 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.820 3.890 0.290 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.306 4.000 1.103 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.896 2.507 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.639 3.315 3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.947 1.793 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.972 3.994 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.373 4.331 4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.342 1.531 4.976 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.243 2.760 5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.969 3.366 6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.548 1.725 6.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.691 3.326 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.404 2.536 7.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.811 4.127 7.347 1.00 0.00 H new ATOM 25 N TRP A 2 -13.736 0.985 0.210 1.00 0.00 N ATOM 26 CA TRP A 2 -14.183 -0.194 -0.589 1.00 0.00 C ATOM 27 C TRP A 2 -12.976 -1.016 -1.063 1.00 0.00 C ATOM 28 O TRP A 2 -13.050 -2.222 -1.190 1.00 0.00 O ATOM 29 CB TRP A 2 -14.955 0.392 -1.776 1.00 0.00 C ATOM 30 CG TRP A 2 -14.011 1.042 -2.738 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.164 2.054 -2.435 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.812 0.754 -4.154 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.453 2.398 -3.571 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.818 1.627 -4.656 1.00 0.00 C ATOM 35 CE3 TRP A 2 -14.390 -0.172 -5.041 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.412 1.582 -5.991 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -13.985 -0.219 -6.385 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.998 0.657 -6.858 1.00 0.00 C ATOM 0 H TRP A 2 -12.834 1.377 -0.061 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.804 -0.873 -0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.514 -0.396 -2.280 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.683 1.121 -1.421 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.060 2.517 -1.465 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.745 3.132 -3.603 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.151 -0.852 -4.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.650 2.258 -6.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.436 -0.934 -7.057 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.691 0.617 -7.893 1.00 0.00 H new ATOM 49 N LYS A 3 -11.863 -0.379 -1.318 1.00 0.00 N ATOM 50 CA LYS A 3 -10.657 -1.134 -1.771 1.00 0.00 C ATOM 51 C LYS A 3 -9.445 -0.734 -0.930 1.00 0.00 C ATOM 52 O LYS A 3 -8.576 -0.010 -1.375 1.00 0.00 O ATOM 53 CB LYS A 3 -10.449 -0.728 -3.226 1.00 0.00 C ATOM 54 CG LYS A 3 -9.820 -1.891 -3.998 1.00 0.00 C ATOM 55 CD LYS A 3 -9.317 -1.394 -5.356 1.00 0.00 C ATOM 56 CE LYS A 3 -10.497 -1.252 -6.320 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.586 -2.565 -7.018 1.00 0.00 N ATOM 0 H LYS A 3 -11.737 0.630 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.784 -2.211 -1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.402 -0.452 -3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.804 0.149 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.995 -2.316 -3.427 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.553 -2.686 -4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.812 -0.435 -5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.585 -2.092 -5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.419 -1.027 -5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.333 -0.439 -7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.374 -2.545 -7.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.697 -2.750 -7.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.750 -3.319 -6.320 1.00 0.00 H new ATOM 71 N LEU A 4 -9.386 -1.196 0.283 1.00 0.00 N ATOM 72 CA LEU A 4 -8.236 -0.842 1.163 1.00 0.00 C ATOM 73 C LEU A 4 -7.018 -1.698 0.822 1.00 0.00 C ATOM 74 O LEU A 4 -5.929 -1.468 1.309 1.00 0.00 O ATOM 75 CB LEU A 4 -8.719 -1.132 2.585 1.00 0.00 C ATOM 76 CG LEU A 4 -8.816 0.177 3.371 1.00 0.00 C ATOM 77 CD1 LEU A 4 -10.258 0.381 3.841 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.887 0.111 4.585 1.00 0.00 C ATOM 0 H LEU A 4 -10.085 -1.806 0.707 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.931 0.197 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.691 -1.624 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.030 -1.816 3.081 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.520 1.010 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.330 1.313 4.401 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.920 0.426 2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.553 -0.451 4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.955 1.043 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.183 -0.720 5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.860 -0.037 4.250 1.00 0.00 H new ATOM 90 N PHE A 5 -7.189 -2.675 -0.018 1.00 0.00 N ATOM 91 CA PHE A 5 -6.033 -3.535 -0.396 1.00 0.00 C ATOM 92 C PHE A 5 -5.042 -2.724 -1.221 1.00 0.00 C ATOM 93 O PHE A 5 -3.912 -3.120 -1.425 1.00 0.00 O ATOM 94 CB PHE A 5 -6.632 -4.668 -1.228 1.00 0.00 C ATOM 95 CG PHE A 5 -5.914 -5.959 -0.925 1.00 0.00 C ATOM 96 CD1 PHE A 5 -4.603 -6.154 -1.376 1.00 0.00 C ATOM 97 CD2 PHE A 5 -6.561 -6.965 -0.197 1.00 0.00 C ATOM 98 CE1 PHE A 5 -3.939 -7.355 -1.099 1.00 0.00 C ATOM 99 CE2 PHE A 5 -5.897 -8.166 0.080 1.00 0.00 C ATOM 100 CZ PHE A 5 -4.585 -8.361 -0.371 1.00 0.00 C ATOM 0 H PHE A 5 -8.076 -2.917 -0.460 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.494 -3.918 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.694 -4.771 -1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.549 -4.435 -2.290 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.104 -5.378 -1.938 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.572 -6.814 0.151 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.928 -7.505 -1.447 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.396 -8.942 0.641 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.072 -9.287 -0.157 1.00 0.00 H new ATOM 110 N LYS A 6 -5.453 -1.580 -1.677 1.00 0.00 N ATOM 111 CA LYS A 6 -4.532 -0.728 -2.470 1.00 0.00 C ATOM 112 C LYS A 6 -3.698 0.119 -1.520 1.00 0.00 C ATOM 113 O LYS A 6 -2.667 0.653 -1.879 1.00 0.00 O ATOM 114 CB LYS A 6 -5.436 0.146 -3.338 1.00 0.00 C ATOM 115 CG LYS A 6 -4.606 0.777 -4.453 1.00 0.00 C ATOM 116 CD LYS A 6 -5.536 1.419 -5.483 1.00 0.00 C ATOM 117 CE LYS A 6 -5.268 0.806 -6.858 1.00 0.00 C ATOM 118 NZ LYS A 6 -3.867 1.195 -7.185 1.00 0.00 N ATOM 0 H LYS A 6 -6.388 -1.197 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.841 -1.305 -3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.242 -0.453 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.902 0.923 -2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.932 1.527 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.985 0.020 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.576 1.261 -5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.374 2.496 -5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.382 -0.278 -6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.967 1.185 -7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.784 1.366 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.618 2.062 -6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.220 0.429 -6.909 1.00 0.00 H new ATOM 132 N LYS A 7 -4.132 0.224 -0.300 1.00 0.00 N ATOM 133 CA LYS A 7 -3.365 1.013 0.696 1.00 0.00 C ATOM 134 C LYS A 7 -2.189 0.182 1.181 1.00 0.00 C ATOM 135 O LYS A 7 -1.179 0.700 1.613 1.00 0.00 O ATOM 136 CB LYS A 7 -4.348 1.298 1.832 1.00 0.00 C ATOM 137 CG LYS A 7 -4.968 2.682 1.636 1.00 0.00 C ATOM 138 CD LYS A 7 -3.886 3.750 1.798 1.00 0.00 C ATOM 139 CE LYS A 7 -3.971 4.744 0.637 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.762 5.890 1.167 1.00 0.00 N ATOM 0 H LYS A 7 -4.988 -0.204 0.052 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.964 1.941 0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.129 0.538 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.834 1.251 2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.420 2.753 0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.764 2.842 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.014 4.271 2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.901 3.284 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.979 5.063 0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.457 4.297 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.863 6.614 0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.704 5.557 1.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.272 6.300 1.988 1.00 0.00 H new ATOM 154 N ILE A 8 -2.306 -1.109 1.086 1.00 0.00 N ATOM 155 CA ILE A 8 -1.181 -1.979 1.517 1.00 0.00 C ATOM 156 C ILE A 8 -0.067 -1.890 0.483 1.00 0.00 C ATOM 157 O ILE A 8 1.079 -2.184 0.755 1.00 0.00 O ATOM 158 CB ILE A 8 -1.760 -3.392 1.592 1.00 0.00 C ATOM 159 CG1 ILE A 8 -3.112 -3.356 2.315 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.797 -4.294 2.365 1.00 0.00 C ATOM 161 CD1 ILE A 8 -3.002 -2.485 3.570 1.00 0.00 C ATOM 0 H ILE A 8 -3.127 -1.598 0.731 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.759 -1.686 2.478 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.898 -3.781 0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.880 -2.959 1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.417 -4.366 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.208 -5.302 2.420 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.165 -4.321 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.661 -3.902 3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.964 -2.461 4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.247 -2.901 4.237 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.717 -1.472 3.286 1.00 0.00 H new ATOM 173 N LYS A 9 -0.398 -1.457 -0.698 1.00 0.00 N ATOM 174 CA LYS A 9 0.644 -1.315 -1.748 1.00 0.00 C ATOM 175 C LYS A 9 1.452 -0.048 -1.483 1.00 0.00 C ATOM 176 O LYS A 9 2.532 0.138 -2.008 1.00 0.00 O ATOM 177 CB LYS A 9 -0.113 -1.209 -3.074 1.00 0.00 C ATOM 178 CG LYS A 9 0.030 -2.517 -3.856 1.00 0.00 C ATOM 179 CD LYS A 9 1.506 -2.918 -3.927 1.00 0.00 C ATOM 180 CE LYS A 9 1.789 -3.605 -5.265 1.00 0.00 C ATOM 181 NZ LYS A 9 3.155 -4.180 -5.120 1.00 0.00 N ATOM 0 H LYS A 9 -1.342 -1.196 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 9 1.339 -2.154 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.166 -0.999 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.278 -0.378 -3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.548 -3.305 -3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.373 -2.396 -4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.138 -2.037 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.751 -3.589 -3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.054 -4.382 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.745 -2.895 -6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.421 -4.668 -5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.835 -3.416 -4.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.165 -4.857 -4.331 1.00 0.00 H new ATOM 195 N PHE A 10 0.938 0.820 -0.657 1.00 0.00 N ATOM 196 CA PHE A 10 1.681 2.072 -0.342 1.00 0.00 C ATOM 197 C PHE A 10 2.779 1.772 0.669 1.00 0.00 C ATOM 198 O PHE A 10 3.861 2.321 0.613 1.00 0.00 O ATOM 199 CB PHE A 10 0.643 3.030 0.245 1.00 0.00 C ATOM 200 CG PHE A 10 0.844 4.409 -0.338 1.00 0.00 C ATOM 201 CD1 PHE A 10 1.966 5.166 0.024 1.00 0.00 C ATOM 202 CD2 PHE A 10 -0.091 4.930 -1.239 1.00 0.00 C ATOM 203 CE1 PHE A 10 2.151 6.444 -0.516 1.00 0.00 C ATOM 204 CE2 PHE A 10 0.094 6.209 -1.778 1.00 0.00 C ATOM 205 CZ PHE A 10 1.215 6.965 -1.417 1.00 0.00 C ATOM 0 H PHE A 10 0.038 0.717 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 10 2.160 2.504 -1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.363 2.673 0.024 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.737 3.065 1.330 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.688 4.764 0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.955 4.346 -1.519 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.016 7.028 -0.238 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.628 6.612 -2.472 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.358 7.951 -1.834 1.00 0.00 H new ATOM 215 N LEU A 11 2.516 0.884 1.576 1.00 0.00 N ATOM 216 CA LEU A 11 3.557 0.523 2.575 1.00 0.00 C ATOM 217 C LEU A 11 4.589 -0.368 1.904 1.00 0.00 C ATOM 218 O LEU A 11 5.697 -0.529 2.375 1.00 0.00 O ATOM 219 CB LEU A 11 2.820 -0.221 3.689 1.00 0.00 C ATOM 220 CG LEU A 11 2.051 0.780 4.551 1.00 0.00 C ATOM 221 CD1 LEU A 11 0.630 0.266 4.788 1.00 0.00 C ATOM 222 CD2 LEU A 11 2.760 0.943 5.895 1.00 0.00 C ATOM 0 H LEU A 11 1.628 0.391 1.672 1.00 0.00 H new ATOM 0 HA LEU A 11 4.082 1.390 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.133 -0.951 3.260 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.531 -0.775 4.303 1.00 0.00 H new ATOM 0 HG LEU A 11 2.010 1.742 4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.082 0.980 5.403 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.122 0.146 3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.672 -0.696 5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.213 1.657 6.511 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.800 -0.020 6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.773 1.309 5.730 1.00 0.00 H new ATOM 234 N HIS A 12 4.238 -0.919 0.782 1.00 0.00 N ATOM 235 CA HIS A 12 5.194 -1.767 0.042 1.00 0.00 C ATOM 236 C HIS A 12 6.216 -0.858 -0.612 1.00 0.00 C ATOM 237 O HIS A 12 7.393 -1.156 -0.676 1.00 0.00 O ATOM 238 CB HIS A 12 4.345 -2.486 -0.999 1.00 0.00 C ATOM 239 CG HIS A 12 3.746 -3.724 -0.389 1.00 0.00 C ATOM 240 ND1 HIS A 12 3.338 -4.805 -1.155 1.00 0.00 N ATOM 241 CD2 HIS A 12 3.474 -4.064 0.913 1.00 0.00 C ATOM 242 CE1 HIS A 12 2.848 -5.735 -0.314 1.00 0.00 C ATOM 243 NE2 HIS A 12 2.908 -5.334 0.958 1.00 0.00 N ATOM 0 H HIS A 12 3.322 -0.816 0.345 1.00 0.00 H new ATOM 0 HA HIS A 12 5.733 -2.480 0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.555 -1.826 -1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.956 -2.752 -1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.670 -3.440 1.772 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.454 -6.690 -0.630 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.604 -5.848 1.785 1.00 0.00 H new ATOM 251 N SER A 13 5.768 0.269 -1.069 1.00 0.00 N ATOM 252 CA SER A 13 6.705 1.237 -1.692 1.00 0.00 C ATOM 253 C SER A 13 7.829 1.521 -0.704 1.00 0.00 C ATOM 254 O SER A 13 8.911 1.938 -1.068 1.00 0.00 O ATOM 255 CB SER A 13 5.878 2.495 -1.955 1.00 0.00 C ATOM 256 OG SER A 13 6.123 3.443 -0.924 1.00 0.00 O ATOM 0 H SER A 13 4.792 0.564 -1.039 1.00 0.00 H new ATOM 0 HA SER A 13 7.153 0.869 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.139 2.919 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.817 2.246 -1.991 1.00 0.00 H new ATOM 0 HG SER A 13 5.483 3.306 -0.195 1.00 0.00 H new ATOM 262 N ALA A 14 7.571 1.282 0.552 1.00 0.00 N ATOM 263 CA ALA A 14 8.614 1.518 1.588 1.00 0.00 C ATOM 264 C ALA A 14 9.734 0.487 1.448 1.00 0.00 C ATOM 265 O ALA A 14 10.835 0.679 1.928 1.00 0.00 O ATOM 266 CB ALA A 14 7.891 1.351 2.925 1.00 0.00 C ATOM 0 H ALA A 14 6.680 0.933 0.906 1.00 0.00 H new ATOM 0 HA ALA A 14 9.074 2.502 1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.595 1.510 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.083 2.079 2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.479 0.344 2.992 1.00 0.00 H new ATOM 272 N LYS A 15 9.458 -0.602 0.791 1.00 0.00 N ATOM 273 CA LYS A 15 10.502 -1.655 0.608 1.00 0.00 C ATOM 274 C LYS A 15 11.746 -1.059 -0.057 1.00 0.00 C ATOM 275 O LYS A 15 11.955 0.138 -0.046 1.00 0.00 O ATOM 276 CB LYS A 15 9.857 -2.698 -0.305 1.00 0.00 C ATOM 277 CG LYS A 15 9.749 -2.142 -1.728 1.00 0.00 C ATOM 278 CD LYS A 15 8.928 -3.103 -2.590 1.00 0.00 C ATOM 279 CE LYS A 15 9.137 -2.771 -4.070 1.00 0.00 C ATOM 280 NZ LYS A 15 10.276 -3.630 -4.499 1.00 0.00 N ATOM 0 H LYS A 15 8.553 -0.812 0.370 1.00 0.00 H new ATOM 0 HA LYS A 15 10.824 -2.085 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.451 -3.612 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.868 -2.961 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.278 -1.159 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.743 -2.012 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.228 -4.132 -2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.871 -3.024 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.241 -2.983 -4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.365 -1.714 -4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.480 -3.459 -5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.117 -3.401 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.027 -4.630 -4.361 1.00 0.00 H new ATOM 294 N LYS A 16 12.573 -1.886 -0.636 1.00 0.00 N ATOM 295 CA LYS A 16 13.802 -1.366 -1.304 1.00 0.00 C ATOM 296 C LYS A 16 13.471 -0.107 -2.110 1.00 0.00 C ATOM 297 O LYS A 16 12.320 0.201 -2.353 1.00 0.00 O ATOM 298 CB LYS A 16 14.255 -2.494 -2.233 1.00 0.00 C ATOM 299 CG LYS A 16 15.596 -3.048 -1.746 1.00 0.00 C ATOM 300 CD LYS A 16 16.307 -3.756 -2.902 1.00 0.00 C ATOM 301 CE LYS A 16 17.820 -3.697 -2.682 1.00 0.00 C ATOM 302 NZ LYS A 16 18.244 -5.119 -2.548 1.00 0.00 N ATOM 0 H LYS A 16 12.452 -2.898 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 16 14.577 -1.091 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.507 -3.287 -2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.352 -2.123 -3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.218 -2.239 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.436 -3.744 -0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.978 -4.793 -2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.047 -3.281 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.322 -3.212 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.067 -3.125 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.272 -5.162 -2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.755 -5.552 -1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.002 -5.637 -3.417 1.00 0.00 H new ATOM 316 N PHE A 17 14.469 0.625 -2.525 1.00 0.00 N ATOM 317 CA PHE A 17 14.209 1.864 -3.312 1.00 0.00 C ATOM 318 C PHE A 17 14.939 1.802 -4.658 1.00 0.00 C ATOM 319 O PHE A 17 14.319 1.714 -5.700 1.00 0.00 O ATOM 320 CB PHE A 17 14.764 3.000 -2.452 1.00 0.00 C ATOM 321 CG PHE A 17 13.624 3.863 -1.965 1.00 0.00 C ATOM 322 CD1 PHE A 17 12.818 4.544 -2.886 1.00 0.00 C ATOM 323 CD2 PHE A 17 13.374 3.982 -0.594 1.00 0.00 C ATOM 324 CE1 PHE A 17 11.762 5.344 -2.433 1.00 0.00 C ATOM 325 CE2 PHE A 17 12.319 4.782 -0.141 1.00 0.00 C ATOM 326 CZ PHE A 17 11.512 5.463 -1.061 1.00 0.00 C ATOM 0 H PHE A 17 15.453 0.419 -2.353 1.00 0.00 H new ATOM 0 HA PHE A 17 13.150 1.998 -3.533 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.315 2.593 -1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.467 3.599 -3.031 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.011 4.452 -3.945 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.996 3.456 0.116 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.140 5.869 -3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.127 4.874 0.918 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.697 6.080 -0.712 1.00 0.00 H new HETATM 336 N NH2 A 18 16.243 1.847 -4.680 1.00 0.00 N TER 339 NH2 A 18