USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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+ 156:sc= 0.00384 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -147:sc= -0.495 (180deg=-2.63!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0257) 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= -2.68! C(o=-2.7!,f=-2.9!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.700 -1.688 -10.421 1.00 0.00 N ATOM 2 CA LYS A 1 -12.035 -0.524 -9.766 1.00 0.00 C ATOM 3 C LYS A 1 -11.303 -0.978 -8.501 1.00 0.00 C ATOM 4 O LYS A 1 -11.752 -1.860 -7.796 1.00 0.00 O ATOM 5 CB LYS A 1 -13.173 0.433 -9.417 1.00 0.00 C ATOM 6 CG LYS A 1 -13.082 1.677 -10.302 1.00 0.00 C ATOM 7 CD LYS A 1 -14.400 2.447 -10.239 1.00 0.00 C ATOM 8 CE LYS A 1 -14.110 3.950 -10.206 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.100 4.315 -8.760 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.494 -1.352 -11.003 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.014 -2.185 -11.024 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.056 -2.339 -9.693 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.291 -0.054 -10.409 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.134 -0.060 -9.562 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.115 0.716 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.261 2.313 -9.970 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.866 1.389 -11.331 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.018 2.204 -11.103 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.963 2.154 -9.353 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.153 4.177 -10.676 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.872 4.510 -10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.907 5.332 -8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.026 4.095 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.360 3.772 -8.270 1.00 0.00 H new ATOM 25 N TRP A 2 -10.178 -0.384 -8.207 1.00 0.00 N ATOM 26 CA TRP A 2 -9.422 -0.789 -6.985 1.00 0.00 C ATOM 27 C TRP A 2 -8.932 0.441 -6.229 1.00 0.00 C ATOM 28 O TRP A 2 -7.827 0.486 -5.725 1.00 0.00 O ATOM 29 CB TRP A 2 -8.245 -1.604 -7.504 1.00 0.00 C ATOM 30 CG TRP A 2 -7.594 -0.879 -8.639 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.467 -0.139 -8.538 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.006 -0.809 -10.035 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.158 0.378 -9.783 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.076 -0.008 -10.740 1.00 0.00 C ATOM 35 CE3 TRP A 2 -9.083 -1.361 -10.753 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.210 0.239 -12.107 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.221 -1.114 -12.130 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.285 -0.318 -12.806 1.00 0.00 C ATOM 0 H TRP A 2 -9.750 0.361 -8.757 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.038 -1.358 -6.289 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.524 -1.770 -6.704 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.586 -2.585 -7.834 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.900 0.022 -7.633 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.351 0.972 -9.971 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.808 -1.978 -10.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.488 0.856 -12.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.053 -1.540 -12.671 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.394 -0.136 -13.865 1.00 0.00 H new ATOM 49 N LYS A 3 -9.759 1.432 -6.148 1.00 0.00 N ATOM 50 CA LYS A 3 -9.377 2.683 -5.427 1.00 0.00 C ATOM 51 C LYS A 3 -9.162 2.404 -3.941 1.00 0.00 C ATOM 52 O LYS A 3 -8.146 2.746 -3.367 1.00 0.00 O ATOM 53 CB LYS A 3 -10.563 3.629 -5.628 1.00 0.00 C ATOM 54 CG LYS A 3 -10.338 4.481 -6.877 1.00 0.00 C ATOM 55 CD LYS A 3 -9.887 5.883 -6.463 1.00 0.00 C ATOM 56 CE LYS A 3 -9.354 6.631 -7.687 1.00 0.00 C ATOM 57 NZ LYS A 3 -8.357 5.708 -8.297 1.00 0.00 N ATOM 0 H LYS A 3 -10.696 1.438 -6.552 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.445 3.104 -5.803 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.485 3.056 -5.729 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.680 4.271 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.585 4.019 -7.515 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.257 4.540 -7.460 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.722 6.430 -6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.113 5.816 -5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.156 6.865 -8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.894 7.577 -7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.590 6.262 -8.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.963 5.087 -7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.820 5.129 -9.026 1.00 0.00 H new ATOM 71 N LEU A 4 -10.119 1.793 -3.321 1.00 0.00 N ATOM 72 CA LEU A 4 -10.006 1.483 -1.863 1.00 0.00 C ATOM 73 C LEU A 4 -8.832 0.548 -1.600 1.00 0.00 C ATOM 74 O LEU A 4 -8.342 0.439 -0.494 1.00 0.00 O ATOM 75 CB LEU A 4 -11.312 0.776 -1.512 1.00 0.00 C ATOM 76 CG LEU A 4 -11.578 -0.324 -2.539 1.00 0.00 C ATOM 77 CD1 LEU A 4 -11.926 -1.625 -1.818 1.00 0.00 C ATOM 78 CD2 LEU A 4 -12.746 0.088 -3.437 1.00 0.00 C ATOM 0 H LEU A 4 -10.988 1.488 -3.759 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.840 2.383 -1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.251 0.349 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.136 1.490 -1.504 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.686 -0.474 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.115 -2.408 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.094 -1.920 -1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.817 -1.476 -1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.936 -0.696 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.637 0.239 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.498 1.015 -3.954 1.00 0.00 H new ATOM 90 N PHE A 5 -8.394 -0.136 -2.607 1.00 0.00 N ATOM 91 CA PHE A 5 -7.261 -1.088 -2.433 1.00 0.00 C ATOM 92 C PHE A 5 -5.949 -0.334 -2.256 1.00 0.00 C ATOM 93 O PHE A 5 -4.969 -0.865 -1.775 1.00 0.00 O ATOM 94 CB PHE A 5 -7.243 -1.898 -3.722 1.00 0.00 C ATOM 95 CG PHE A 5 -7.623 -3.327 -3.420 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.862 -3.614 -2.832 1.00 0.00 C ATOM 97 CD2 PHE A 5 -6.736 -4.364 -3.725 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.211 -4.941 -2.552 1.00 0.00 C ATOM 99 CE2 PHE A 5 -7.084 -5.690 -3.446 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.323 -5.980 -2.859 1.00 0.00 C ATOM 0 H PHE A 5 -8.771 -0.081 -3.553 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.378 -1.716 -1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.939 -1.470 -4.444 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.252 -1.861 -4.174 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.547 -2.813 -2.595 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.781 -4.141 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.166 -5.164 -2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.398 -6.490 -3.683 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.593 -7.003 -2.644 1.00 0.00 H new ATOM 110 N LYS A 6 -5.931 0.900 -2.645 1.00 0.00 N ATOM 111 CA LYS A 6 -4.688 1.714 -2.509 1.00 0.00 C ATOM 112 C LYS A 6 -4.290 1.864 -1.037 1.00 0.00 C ATOM 113 O LYS A 6 -3.237 2.382 -0.723 1.00 0.00 O ATOM 114 CB LYS A 6 -5.038 3.077 -3.106 1.00 0.00 C ATOM 115 CG LYS A 6 -4.601 3.125 -4.573 1.00 0.00 C ATOM 116 CD LYS A 6 -3.756 4.379 -4.813 1.00 0.00 C ATOM 117 CE LYS A 6 -2.334 4.138 -4.302 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.630 3.465 -5.429 1.00 0.00 N ATOM 0 H LYS A 6 -6.726 1.390 -3.055 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.843 1.246 -3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.111 3.253 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.544 3.869 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.026 2.233 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.475 3.132 -5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.737 4.620 -5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.199 5.233 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.846 5.075 -4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.336 3.514 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.871 2.861 -5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.306 2.881 -5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.221 4.183 -6.061 1.00 0.00 H new ATOM 132 N LYS A 7 -5.117 1.421 -0.132 1.00 0.00 N ATOM 133 CA LYS A 7 -4.773 1.547 1.315 1.00 0.00 C ATOM 134 C LYS A 7 -4.740 0.170 1.982 1.00 0.00 C ATOM 135 O LYS A 7 -4.329 0.029 3.118 1.00 0.00 O ATOM 136 CB LYS A 7 -5.885 2.404 1.918 1.00 0.00 C ATOM 137 CG LYS A 7 -5.814 3.821 1.345 1.00 0.00 C ATOM 138 CD LYS A 7 -7.163 4.517 1.539 1.00 0.00 C ATOM 139 CE LYS A 7 -7.184 5.223 2.899 1.00 0.00 C ATOM 140 NZ LYS A 7 -8.583 5.717 3.066 1.00 0.00 N ATOM 0 H LYS A 7 -6.014 0.978 -0.329 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.789 1.992 1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.857 1.962 1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.785 2.435 3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.026 4.387 1.842 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.561 3.784 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.330 5.239 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.971 3.788 1.483 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.910 4.538 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.470 6.047 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.670 6.211 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.814 6.373 2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.240 4.911 3.045 1.00 0.00 H new ATOM 154 N ILE A 8 -5.169 -0.844 1.290 1.00 0.00 N ATOM 155 CA ILE A 8 -5.162 -2.210 1.891 1.00 0.00 C ATOM 156 C ILE A 8 -3.787 -2.865 1.696 1.00 0.00 C ATOM 157 O ILE A 8 -3.426 -3.785 2.403 1.00 0.00 O ATOM 158 CB ILE A 8 -6.262 -2.979 1.146 1.00 0.00 C ATOM 159 CG1 ILE A 8 -7.606 -2.733 1.838 1.00 0.00 C ATOM 160 CG2 ILE A 8 -5.963 -4.482 1.160 1.00 0.00 C ATOM 161 CD1 ILE A 8 -8.248 -1.465 1.275 1.00 0.00 C ATOM 0 H ILE A 8 -5.524 -0.790 0.335 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.346 -2.197 2.965 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.299 -2.631 0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.267 -3.586 1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.460 -2.632 2.913 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.751 -5.015 0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.006 -4.667 0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.918 -4.835 2.190 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.204 -1.291 1.768 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.589 -0.615 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.409 -1.584 0.203 1.00 0.00 H new ATOM 173 N GLY A 9 -3.018 -2.402 0.746 1.00 0.00 N ATOM 174 CA GLY A 9 -1.674 -3.010 0.522 1.00 0.00 C ATOM 175 C GLY A 9 -0.763 -2.022 -0.211 1.00 0.00 C ATOM 176 O GLY A 9 -0.401 -2.228 -1.353 1.00 0.00 O ATOM 0 H GLY A 9 -3.260 -1.634 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.228 -3.287 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.773 -3.926 -0.061 1.00 0.00 H new ATOM 180 N ILE A 10 -0.380 -0.955 0.436 1.00 0.00 N ATOM 181 CA ILE A 10 0.515 0.035 -0.229 1.00 0.00 C ATOM 182 C ILE A 10 1.480 0.632 0.789 1.00 0.00 C ATOM 183 O ILE A 10 2.650 0.833 0.534 1.00 0.00 O ATOM 184 CB ILE A 10 -0.429 1.095 -0.793 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.215 1.750 -2.018 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.728 2.168 0.260 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.170 0.781 -3.203 1.00 0.00 C ATOM 0 H ILE A 10 -0.647 -0.726 1.393 1.00 0.00 H new ATOM 0 HA ILE A 10 1.130 -0.408 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.365 0.614 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.311 2.671 -2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.247 2.022 -1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.402 2.914 -0.162 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.197 1.705 1.128 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.202 2.649 0.563 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.629 1.249 -4.074 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.715 -0.128 -2.950 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.867 0.531 -3.430 1.00 0.00 H new ATOM 199 N GLY A 11 0.984 0.914 1.942 1.00 0.00 N ATOM 200 CA GLY A 11 1.853 1.495 3.002 1.00 0.00 C ATOM 201 C GLY A 11 3.090 0.620 3.165 1.00 0.00 C ATOM 202 O GLY A 11 4.205 1.096 3.231 1.00 0.00 O ATOM 0 H GLY A 11 0.010 0.770 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.143 2.511 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.308 1.556 3.944 1.00 0.00 H new ATOM 206 N LYS A 12 2.890 -0.658 3.219 1.00 0.00 N ATOM 207 CA LYS A 12 4.040 -1.599 3.367 1.00 0.00 C ATOM 208 C LYS A 12 4.687 -1.859 2.002 1.00 0.00 C ATOM 209 O LYS A 12 5.675 -2.559 1.894 1.00 0.00 O ATOM 210 CB LYS A 12 3.433 -2.887 3.932 1.00 0.00 C ATOM 211 CG LYS A 12 4.552 -3.869 4.286 1.00 0.00 C ATOM 212 CD LYS A 12 4.231 -5.246 3.698 1.00 0.00 C ATOM 213 CE LYS A 12 4.126 -5.140 2.173 1.00 0.00 C ATOM 214 NZ LYS A 12 5.414 -5.686 1.656 1.00 0.00 N ATOM 0 H LYS A 12 1.974 -1.103 3.167 1.00 0.00 H new ATOM 0 HA LYS A 12 4.819 -1.201 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.838 -2.663 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.760 -3.335 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.503 -3.508 3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.658 -3.940 5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.008 -5.960 3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.295 -5.621 4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.277 -5.710 1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.981 -4.106 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.416 -5.646 0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.204 -5.120 2.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.521 -6.673 1.965 1.00 0.00 H new ATOM 228 N PHE A 13 4.140 -1.291 0.962 1.00 0.00 N ATOM 229 CA PHE A 13 4.719 -1.490 -0.400 1.00 0.00 C ATOM 230 C PHE A 13 5.883 -0.530 -0.612 1.00 0.00 C ATOM 231 O PHE A 13 6.826 -0.815 -1.324 1.00 0.00 O ATOM 232 CB PHE A 13 3.588 -1.147 -1.370 1.00 0.00 C ATOM 233 CG PHE A 13 3.016 -2.401 -1.983 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.521 -3.420 -1.164 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.975 -2.537 -3.374 1.00 0.00 C ATOM 236 CE1 PHE A 13 1.984 -4.580 -1.738 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.439 -3.695 -3.950 1.00 0.00 C ATOM 238 CZ PHE A 13 1.945 -4.717 -3.131 1.00 0.00 C ATOM 0 H PHE A 13 3.313 -0.695 0.996 1.00 0.00 H new ATOM 0 HA PHE A 13 5.092 -2.504 -0.542 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.804 -0.602 -0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.962 -0.490 -2.155 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.552 -3.313 -0.090 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.357 -1.748 -4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.600 -5.368 -1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.407 -3.800 -5.024 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.533 -5.612 -3.574 1.00 0.00 H new ATOM 248 N LEU A 14 5.811 0.614 -0.004 1.00 0.00 N ATOM 249 CA LEU A 14 6.899 1.617 -0.172 1.00 0.00 C ATOM 250 C LEU A 14 8.108 1.249 0.677 1.00 0.00 C ATOM 251 O LEU A 14 9.143 1.881 0.605 1.00 0.00 O ATOM 252 CB LEU A 14 6.292 2.949 0.270 1.00 0.00 C ATOM 253 CG LEU A 14 6.290 3.924 -0.912 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.775 3.212 -2.166 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.381 5.112 -0.591 1.00 0.00 C ATOM 0 H LEU A 14 5.045 0.902 0.605 1.00 0.00 H new ATOM 0 HA LEU A 14 7.256 1.664 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.275 2.796 0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.865 3.365 1.098 1.00 0.00 H new ATOM 0 HG LEU A 14 7.305 4.279 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.775 3.908 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.423 2.366 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.760 2.855 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.379 5.806 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.366 4.756 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.749 5.622 0.300 1.00 0.00 H new ATOM 267 N HIS A 15 8.004 0.216 1.460 1.00 0.00 N ATOM 268 CA HIS A 15 9.175 -0.195 2.277 1.00 0.00 C ATOM 269 C HIS A 15 10.274 -0.658 1.330 1.00 0.00 C ATOM 270 O HIS A 15 11.453 -0.545 1.604 1.00 0.00 O ATOM 271 CB HIS A 15 8.678 -1.344 3.155 1.00 0.00 C ATOM 272 CG HIS A 15 7.718 -0.809 4.183 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.491 0.548 4.345 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.926 -1.437 5.110 1.00 0.00 C ATOM 275 CE1 HIS A 15 6.593 0.694 5.337 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.214 -0.485 5.839 1.00 0.00 N ATOM 0 H HIS A 15 7.167 -0.357 1.570 1.00 0.00 H new ATOM 0 HA HIS A 15 9.579 0.608 2.893 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.187 -2.099 2.541 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.520 -1.831 3.647 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.863 -2.506 5.253 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.224 1.648 5.685 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.548 -0.652 6.593 1.00 0.00 H new ATOM 284 N SER A 16 9.875 -1.160 0.200 1.00 0.00 N ATOM 285 CA SER A 16 10.863 -1.628 -0.811 1.00 0.00 C ATOM 286 C SER A 16 11.417 -0.435 -1.583 1.00 0.00 C ATOM 287 O SER A 16 12.549 -0.436 -2.027 1.00 0.00 O ATOM 288 CB SER A 16 10.073 -2.549 -1.738 1.00 0.00 C ATOM 289 OG SER A 16 10.963 -3.171 -2.653 1.00 0.00 O ATOM 0 H SER A 16 8.898 -1.268 -0.071 1.00 0.00 H new ATOM 0 HA SER A 16 11.713 -2.141 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.546 -3.304 -1.156 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.318 -1.979 -2.279 1.00 0.00 H new ATOM 0 HG SER A 16 10.459 -3.764 -3.248 1.00 0.00 H new ATOM 295 N ALA A 17 10.628 0.584 -1.737 1.00 0.00 N ATOM 296 CA ALA A 17 11.104 1.791 -2.472 1.00 0.00 C ATOM 297 C ALA A 17 12.092 2.577 -1.612 1.00 0.00 C ATOM 298 O ALA A 17 12.611 3.592 -2.025 1.00 0.00 O ATOM 299 CB ALA A 17 9.847 2.618 -2.741 1.00 0.00 C ATOM 0 H ALA A 17 9.672 0.638 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 17 11.623 1.533 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.117 3.526 -3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.149 2.034 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.378 2.885 -1.794 1.00 0.00 H new ATOM 305 N LYS A 18 12.363 2.113 -0.419 1.00 0.00 N ATOM 306 CA LYS A 18 13.328 2.834 0.458 1.00 0.00 C ATOM 307 C LYS A 18 14.757 2.491 0.041 1.00 0.00 C ATOM 308 O LYS A 18 15.700 3.190 0.353 1.00 0.00 O ATOM 309 CB LYS A 18 13.043 2.321 1.866 1.00 0.00 C ATOM 310 CG LYS A 18 13.814 3.165 2.880 1.00 0.00 C ATOM 311 CD LYS A 18 13.107 3.106 4.234 1.00 0.00 C ATOM 312 CE LYS A 18 13.788 2.063 5.121 1.00 0.00 C ATOM 313 NZ LYS A 18 13.564 2.541 6.513 1.00 0.00 N ATOM 0 H LYS A 18 11.958 1.268 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 18 13.223 3.917 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.974 2.370 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.336 1.274 1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.835 2.796 2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.878 4.197 2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.138 4.084 4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.056 2.851 4.097 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.358 1.073 4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.852 1.986 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.003 1.877 7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.990 3.483 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.543 2.598 6.700 1.00 0.00 H new ATOM 327 N LYS A 19 14.907 1.416 -0.671 1.00 0.00 N ATOM 328 CA LYS A 19 16.257 0.992 -1.139 1.00 0.00 C ATOM 329 C LYS A 19 16.609 1.700 -2.443 1.00 0.00 C ATOM 330 O LYS A 19 17.661 1.496 -3.015 1.00 0.00 O ATOM 331 CB LYS A 19 16.113 -0.500 -1.382 1.00 0.00 C ATOM 332 CG LYS A 19 17.277 -0.992 -2.239 1.00 0.00 C ATOM 333 CD LYS A 19 17.568 -2.458 -1.916 1.00 0.00 C ATOM 334 CE LYS A 19 16.365 -3.318 -2.315 1.00 0.00 C ATOM 335 NZ LYS A 19 16.655 -4.669 -1.758 1.00 0.00 N ATOM 0 H LYS A 19 14.144 0.802 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 19 17.043 1.231 -0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.096 -1.034 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.167 -0.708 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 19 17.035 -0.883 -3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 18.162 -0.385 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.458 -2.789 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.774 -2.573 -0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.438 -2.914 -1.908 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.248 -3.354 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.874 -5.315 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.539 -5.032 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.755 -4.604 -0.725 1.00 0.00 H new ATOM 349 N PHE A 20 15.730 2.522 -2.918 1.00 0.00 N ATOM 350 CA PHE A 20 15.980 3.245 -4.179 1.00 0.00 C ATOM 351 C PHE A 20 17.421 3.771 -4.219 1.00 0.00 C ATOM 352 O PHE A 20 18.042 3.811 -5.263 1.00 0.00 O ATOM 353 CB PHE A 20 14.991 4.391 -4.095 1.00 0.00 C ATOM 354 CG PHE A 20 15.451 5.332 -3.011 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.074 5.117 -1.679 1.00 0.00 C ATOM 356 CD2 PHE A 20 16.257 6.419 -3.344 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.506 5.999 -0.681 1.00 0.00 C ATOM 358 CE2 PHE A 20 16.693 7.301 -2.349 1.00 0.00 C ATOM 359 CZ PHE A 20 16.315 7.093 -1.016 1.00 0.00 C ATOM 0 H PHE A 20 14.833 2.726 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 20 15.862 2.631 -5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.931 4.912 -5.050 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.992 4.015 -3.874 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.451 4.273 -1.422 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.546 6.581 -4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.216 5.836 0.346 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.320 8.141 -2.608 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.647 7.775 -0.247 1.00 0.00 H new HETATM 369 N NH2 A 21 17.982 4.181 -3.114 1.00 0.00 N TER 372 NH2 A 21