USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.74) USER MOD Single : A 11 HIS : no HD1:sc= -1.94! K(o=-1.9!,f=-0.77) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 40:sc= -1.61! USER MOD Single : A 17 HIS : no HD1:sc= -4.66! C(o=-4.7!,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.773 17.368 -5.562 1.00 0.00 N ATOM 2 CA PHE A 1 -4.706 16.462 -5.044 1.00 0.00 C ATOM 3 C PHE A 1 -5.307 15.441 -4.074 1.00 0.00 C ATOM 4 O PHE A 1 -6.030 15.787 -3.163 1.00 0.00 O ATOM 5 CB PHE A 1 -3.726 17.380 -4.314 1.00 0.00 C ATOM 6 CG PHE A 1 -2.402 17.381 -5.039 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.366 17.526 -6.431 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.210 17.237 -4.319 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.137 17.527 -7.103 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.019 17.238 -4.991 1.00 0.00 C ATOM 11 CZ PHE A 1 0.055 17.383 -6.382 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.355 18.057 -6.219 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.493 16.807 -6.061 1.00 0.00 H new ATOM 0 H3 PHE A 1 -6.216 17.872 -4.768 1.00 0.00 H new ATOM 0 HA PHE A 1 -4.220 15.898 -5.840 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.127 18.392 -4.265 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.590 17.041 -3.287 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.286 17.637 -6.987 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.238 17.125 -3.245 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.109 17.639 -8.177 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.938 17.127 -4.435 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.003 17.384 -6.900 1.00 0.00 H new ATOM 23 N PHE A 2 -5.009 14.184 -4.262 1.00 0.00 N ATOM 24 CA PHE A 2 -5.562 13.143 -3.348 1.00 0.00 C ATOM 25 C PHE A 2 -4.767 13.115 -2.041 1.00 0.00 C ATOM 26 O PHE A 2 -5.172 12.509 -1.069 1.00 0.00 O ATOM 27 CB PHE A 2 -5.399 11.825 -4.105 1.00 0.00 C ATOM 28 CG PHE A 2 -6.429 10.834 -3.619 1.00 0.00 C ATOM 29 CD1 PHE A 2 -7.790 11.158 -3.667 1.00 0.00 C ATOM 30 CD2 PHE A 2 -6.024 9.591 -3.119 1.00 0.00 C ATOM 31 CE1 PHE A 2 -8.746 10.240 -3.216 1.00 0.00 C ATOM 32 CE2 PHE A 2 -6.979 8.672 -2.667 1.00 0.00 C ATOM 33 CZ PHE A 2 -8.340 8.997 -2.716 1.00 0.00 C ATOM 0 H PHE A 2 -4.408 13.833 -5.007 1.00 0.00 H new ATOM 0 HA PHE A 2 -6.602 13.333 -3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.516 11.992 -5.176 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.396 11.427 -3.952 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -8.103 12.117 -4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.974 9.340 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.796 10.491 -3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.666 7.713 -2.281 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.077 8.288 -2.368 1.00 0.00 H new ATOM 43 N HIS A 3 -3.636 13.767 -2.009 1.00 0.00 N ATOM 44 CA HIS A 3 -2.815 13.779 -0.765 1.00 0.00 C ATOM 45 C HIS A 3 -3.382 14.792 0.234 1.00 0.00 C ATOM 46 O HIS A 3 -2.909 14.913 1.346 1.00 0.00 O ATOM 47 CB HIS A 3 -1.416 14.200 -1.217 1.00 0.00 C ATOM 48 CG HIS A 3 -0.399 13.235 -0.673 1.00 0.00 C ATOM 49 ND1 HIS A 3 0.039 13.285 0.642 1.00 0.00 N ATOM 50 CD2 HIS A 3 0.278 12.191 -1.254 1.00 0.00 C ATOM 51 CE1 HIS A 3 0.939 12.299 0.807 1.00 0.00 C ATOM 52 NE2 HIS A 3 1.121 11.601 -0.317 1.00 0.00 N ATOM 0 H HIS A 3 -3.245 14.292 -2.791 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.809 12.810 -0.266 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.366 14.222 -2.306 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.198 15.209 -0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.172 11.876 -2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.452 12.096 1.736 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.744 10.806 -0.458 1.00 0.00 H new ATOM 60 N HIS A 4 -4.392 15.521 -0.156 1.00 0.00 N ATOM 61 CA HIS A 4 -4.987 16.526 0.772 1.00 0.00 C ATOM 62 C HIS A 4 -6.303 16.000 1.351 1.00 0.00 C ATOM 63 O HIS A 4 -6.676 16.321 2.462 1.00 0.00 O ATOM 64 CB HIS A 4 -5.241 17.762 -0.091 1.00 0.00 C ATOM 65 CG HIS A 4 -4.010 18.627 -0.107 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.204 18.787 1.008 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.438 19.386 -1.097 1.00 0.00 C ATOM 68 CE1 HIS A 4 -2.200 19.615 0.667 1.00 0.00 C ATOM 69 NE2 HIS A 4 -2.294 20.010 -0.606 1.00 0.00 N ATOM 0 H HIS A 4 -4.831 15.465 -1.075 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.333 16.744 1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.500 17.462 -1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.088 18.324 0.302 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.817 19.484 -2.103 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.414 19.923 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.664 20.634 -1.110 1.00 0.00 H new ATOM 77 N ILE A 5 -7.009 15.198 0.605 1.00 0.00 N ATOM 78 CA ILE A 5 -8.302 14.655 1.109 1.00 0.00 C ATOM 79 C ILE A 5 -8.053 13.540 2.130 1.00 0.00 C ATOM 80 O ILE A 5 -8.880 13.267 2.977 1.00 0.00 O ATOM 81 CB ILE A 5 -9.006 14.104 -0.131 1.00 0.00 C ATOM 82 CG1 ILE A 5 -8.337 12.796 -0.564 1.00 0.00 C ATOM 83 CG2 ILE A 5 -8.910 15.123 -1.269 1.00 0.00 C ATOM 84 CD1 ILE A 5 -9.245 11.616 -0.209 1.00 0.00 C ATOM 0 H ILE A 5 -6.747 14.894 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.899 15.414 1.615 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.054 13.916 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.145 12.811 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.372 12.688 -0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.412 14.730 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.388 16.054 -0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.862 15.312 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.769 10.685 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.414 11.598 0.868 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.199 11.723 -0.724 1.00 0.00 H new ATOM 96 N PHE A 6 -6.925 12.892 2.054 1.00 0.00 N ATOM 97 CA PHE A 6 -6.633 11.794 3.019 1.00 0.00 C ATOM 98 C PHE A 6 -5.157 11.817 3.430 1.00 0.00 C ATOM 99 O PHE A 6 -4.508 12.844 3.396 1.00 0.00 O ATOM 100 CB PHE A 6 -6.956 10.506 2.260 1.00 0.00 C ATOM 101 CG PHE A 6 -7.996 9.718 3.020 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.717 9.253 4.312 1.00 0.00 C ATOM 103 CD2 PHE A 6 -9.239 9.450 2.433 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.681 8.522 5.015 1.00 0.00 C ATOM 105 CE2 PHE A 6 -10.202 8.718 3.137 1.00 0.00 C ATOM 106 CZ PHE A 6 -9.924 8.254 4.428 1.00 0.00 C ATOM 0 H PHE A 6 -6.193 13.074 1.367 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.215 11.889 3.936 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.323 10.743 1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.052 9.909 2.135 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.758 9.459 4.765 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.454 9.808 1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.466 8.164 6.011 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.160 8.511 2.684 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.668 7.690 4.971 1.00 0.00 H new ATOM 116 N ARG A 7 -4.627 10.691 3.820 1.00 0.00 N ATOM 117 CA ARG A 7 -3.195 10.636 4.237 1.00 0.00 C ATOM 118 C ARG A 7 -2.550 9.352 3.701 1.00 0.00 C ATOM 119 O ARG A 7 -3.195 8.578 3.023 1.00 0.00 O ATOM 120 CB ARG A 7 -3.242 10.649 5.769 1.00 0.00 C ATOM 121 CG ARG A 7 -3.555 9.245 6.297 1.00 0.00 C ATOM 122 CD ARG A 7 -3.426 9.230 7.821 1.00 0.00 C ATOM 123 NE ARG A 7 -4.444 10.203 8.305 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.714 9.964 8.121 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.216 8.808 8.458 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.483 10.883 7.604 1.00 0.00 N ATOM 0 H ARG A 7 -5.125 9.802 3.868 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.600 11.463 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.287 10.991 6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.001 11.353 6.112 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.563 8.952 6.004 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.871 8.519 5.857 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.610 8.234 8.223 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.423 9.520 8.135 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.149 11.056 8.780 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.616 8.091 8.865 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.208 8.621 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.092 11.788 7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.475 10.696 7.460 1.00 0.00 H new ATOM 140 N PRO A 8 -1.292 9.163 4.013 1.00 0.00 N ATOM 141 CA PRO A 8 -0.634 7.939 3.504 1.00 0.00 C ATOM 142 C PRO A 8 -1.400 6.698 3.970 1.00 0.00 C ATOM 143 O PRO A 8 -1.245 6.242 5.085 1.00 0.00 O ATOM 144 CB PRO A 8 0.761 7.984 4.110 1.00 0.00 C ATOM 145 CG PRO A 8 0.635 8.813 5.347 1.00 0.00 C ATOM 146 CD PRO A 8 -0.620 9.646 5.228 1.00 0.00 C ATOM 0 HA PRO A 8 -0.605 7.891 2.415 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.119 6.982 4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.476 8.423 3.415 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.586 8.175 6.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.508 9.455 5.466 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.257 9.525 6.104 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.382 10.707 5.151 1.00 0.00 H new ATOM 154 N ILE A 9 -2.236 6.159 3.126 1.00 0.00 N ATOM 155 CA ILE A 9 -3.027 4.956 3.518 1.00 0.00 C ATOM 156 C ILE A 9 -2.181 3.685 3.403 1.00 0.00 C ATOM 157 O ILE A 9 -2.621 2.687 2.868 1.00 0.00 O ATOM 158 CB ILE A 9 -4.192 4.911 2.531 1.00 0.00 C ATOM 159 CG1 ILE A 9 -3.649 4.707 1.115 1.00 0.00 C ATOM 160 CG2 ILE A 9 -4.967 6.228 2.596 1.00 0.00 C ATOM 161 CD1 ILE A 9 -4.181 3.389 0.549 1.00 0.00 C ATOM 0 H ILE A 9 -2.407 6.500 2.180 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.364 5.012 4.553 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.857 4.087 2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.950 5.537 0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.559 4.695 1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.798 6.196 1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.352 6.374 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.304 7.054 2.337 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.794 3.244 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.858 2.564 1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.270 3.419 0.519 1.00 0.00 H new ATOM 173 N VAL A 10 -0.980 3.705 3.908 1.00 0.00 N ATOM 174 CA VAL A 10 -0.127 2.486 3.831 1.00 0.00 C ATOM 175 C VAL A 10 -0.729 1.388 4.712 1.00 0.00 C ATOM 176 O VAL A 10 -0.391 0.226 4.597 1.00 0.00 O ATOM 177 CB VAL A 10 1.238 2.919 4.364 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.085 3.452 5.790 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.186 1.718 4.369 1.00 0.00 C ATOM 0 H VAL A 10 -0.553 4.508 4.369 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.052 2.087 2.819 1.00 0.00 H new ATOM 0 HB VAL A 10 1.645 3.703 3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.059 3.761 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.409 4.307 5.788 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.678 2.669 6.429 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.160 2.025 4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.778 0.935 5.008 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.296 1.337 3.354 1.00 0.00 H new ATOM 189 N HIS A 11 -1.624 1.756 5.589 1.00 0.00 N ATOM 190 CA HIS A 11 -2.258 0.746 6.482 1.00 0.00 C ATOM 191 C HIS A 11 -2.796 -0.423 5.662 1.00 0.00 C ATOM 192 O HIS A 11 -2.190 -1.474 5.595 1.00 0.00 O ATOM 193 CB HIS A 11 -3.398 1.491 7.181 1.00 0.00 C ATOM 194 CG HIS A 11 -4.070 0.572 8.164 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.403 0.980 9.446 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.472 -0.736 8.070 1.00 0.00 C ATOM 197 CE1 HIS A 11 -4.979 -0.066 10.066 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.046 -1.138 9.272 1.00 0.00 N ATOM 0 H HIS A 11 -1.944 2.715 5.725 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.551 0.327 7.198 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.010 2.370 7.695 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.120 1.845 6.445 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.360 -1.360 7.195 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.343 -0.042 11.082 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.434 -2.054 9.498 1.00 0.00 H new ATOM 206 N VAL A 12 -3.927 -0.259 5.038 1.00 0.00 N ATOM 207 CA VAL A 12 -4.478 -1.382 4.233 1.00 0.00 C ATOM 208 C VAL A 12 -3.423 -1.889 3.259 1.00 0.00 C ATOM 209 O VAL A 12 -3.495 -3.008 2.789 1.00 0.00 O ATOM 210 CB VAL A 12 -5.689 -0.837 3.487 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.898 -0.890 4.415 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.437 0.607 3.041 1.00 0.00 C ATOM 0 H VAL A 12 -4.488 0.593 5.049 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.767 -2.221 4.866 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.872 -1.442 2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.774 -0.503 3.894 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.081 -1.922 4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.704 -0.284 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.312 0.982 2.509 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.249 1.230 3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.570 0.638 2.381 1.00 0.00 H new ATOM 222 N GLY A 13 -2.425 -1.095 2.972 1.00 0.00 N ATOM 223 CA GLY A 13 -1.353 -1.574 2.052 1.00 0.00 C ATOM 224 C GLY A 13 -0.982 -2.983 2.502 1.00 0.00 C ATOM 225 O GLY A 13 -0.812 -3.890 1.709 1.00 0.00 O ATOM 0 H GLY A 13 -2.306 -0.147 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.703 -1.578 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.486 -0.915 2.092 1.00 0.00 H new ATOM 229 N LYS A 14 -0.914 -3.172 3.791 1.00 0.00 N ATOM 230 CA LYS A 14 -0.615 -4.517 4.337 1.00 0.00 C ATOM 231 C LYS A 14 -1.905 -5.340 4.333 1.00 0.00 C ATOM 232 O LYS A 14 -1.887 -6.543 4.160 1.00 0.00 O ATOM 233 CB LYS A 14 -0.129 -4.268 5.763 1.00 0.00 C ATOM 234 CG LYS A 14 1.111 -3.372 5.728 1.00 0.00 C ATOM 235 CD LYS A 14 2.314 -4.182 5.240 1.00 0.00 C ATOM 236 CE LYS A 14 3.032 -3.414 4.127 1.00 0.00 C ATOM 237 NZ LYS A 14 4.126 -4.320 3.681 1.00 0.00 N ATOM 0 H LYS A 14 -1.055 -2.444 4.491 1.00 0.00 H new ATOM 0 HA LYS A 14 0.130 -5.064 3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.916 -3.795 6.350 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.106 -5.215 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.940 -2.522 5.068 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.309 -2.969 6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.999 -4.369 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.986 -5.154 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.353 -3.181 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.428 -2.467 4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.665 -3.864 2.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.760 -4.519 4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.718 -5.211 3.332 1.00 0.00 H new ATOM 251 N THR A 15 -3.034 -4.695 4.513 1.00 0.00 N ATOM 252 CA THR A 15 -4.323 -5.447 4.502 1.00 0.00 C ATOM 253 C THR A 15 -4.410 -6.291 3.231 1.00 0.00 C ATOM 254 O THR A 15 -4.208 -7.487 3.257 1.00 0.00 O ATOM 255 CB THR A 15 -5.432 -4.396 4.519 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.544 -3.852 5.828 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.754 -5.057 4.127 1.00 0.00 C ATOM 0 H THR A 15 -3.116 -3.690 4.665 1.00 0.00 H new ATOM 0 HA THR A 15 -4.408 -6.119 5.356 1.00 0.00 H new ATOM 0 HB THR A 15 -5.197 -3.599 3.813 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.649 -3.730 6.209 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.550 -4.313 4.137 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.666 -5.481 3.127 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.989 -5.849 4.837 1.00 0.00 H new ATOM 265 N ILE A 16 -4.701 -5.675 2.115 1.00 0.00 N ATOM 266 CA ILE A 16 -4.788 -6.451 0.849 1.00 0.00 C ATOM 267 C ILE A 16 -3.584 -7.383 0.752 1.00 0.00 C ATOM 268 O ILE A 16 -3.651 -8.447 0.169 1.00 0.00 O ATOM 269 CB ILE A 16 -4.767 -5.407 -0.270 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.388 -4.745 -0.340 1.00 0.00 C ATOM 271 CG2 ILE A 16 -5.827 -4.341 0.010 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.164 -4.177 -1.742 1.00 0.00 C ATOM 0 H ILE A 16 -4.881 -4.675 2.028 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.685 -7.068 0.790 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.979 -5.897 -1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.317 -3.949 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.612 -5.472 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.813 -3.597 -0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.811 -4.809 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.613 -3.857 0.963 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.182 -3.706 -1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.217 -4.983 -2.474 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.933 -3.437 -1.962 1.00 0.00 H new ATOM 284 N HIS A 17 -2.486 -6.994 1.339 1.00 0.00 N ATOM 285 CA HIS A 17 -1.276 -7.853 1.303 1.00 0.00 C ATOM 286 C HIS A 17 -1.466 -9.018 2.263 1.00 0.00 C ATOM 287 O HIS A 17 -0.966 -10.103 2.050 1.00 0.00 O ATOM 288 CB HIS A 17 -0.134 -6.948 1.768 1.00 0.00 C ATOM 289 CG HIS A 17 1.091 -7.780 2.038 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.332 -7.463 1.509 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.280 -8.918 2.783 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.206 -8.392 1.940 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.617 -9.303 2.720 1.00 0.00 N ATOM 0 H HIS A 17 -2.377 -6.114 1.843 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.077 -8.270 0.316 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.083 -6.199 1.006 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.427 -6.410 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.509 -9.436 3.334 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.256 -8.400 1.686 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.053 -10.107 3.172 1.00 0.00 H new ATOM 301 N ARG A 18 -2.188 -8.804 3.323 1.00 0.00 N ATOM 302 CA ARG A 18 -2.400 -9.904 4.295 1.00 0.00 C ATOM 303 C ARG A 18 -3.326 -10.964 3.702 1.00 0.00 C ATOM 304 O ARG A 18 -3.382 -12.083 4.172 1.00 0.00 O ATOM 305 CB ARG A 18 -3.055 -9.246 5.505 1.00 0.00 C ATOM 306 CG ARG A 18 -3.394 -10.324 6.529 1.00 0.00 C ATOM 307 CD ARG A 18 -4.838 -10.790 6.318 1.00 0.00 C ATOM 308 NE ARG A 18 -5.211 -11.473 7.587 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.230 -12.777 7.649 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.294 -13.433 7.274 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.184 -13.424 8.085 1.00 0.00 N ATOM 0 H ARG A 18 -2.638 -7.919 3.557 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.468 -10.404 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.383 -8.508 5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.958 -8.715 5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.710 -11.166 6.427 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.270 -9.934 7.539 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.499 -9.948 6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.914 -11.468 5.468 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.452 -10.921 8.410 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.111 -12.927 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.309 -14.452 7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.352 -12.911 8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.198 -14.443 8.134 1.00 0.00 H new ATOM 325 N LEU A 19 -4.057 -10.627 2.677 1.00 0.00 N ATOM 326 CA LEU A 19 -4.977 -11.631 2.074 1.00 0.00 C ATOM 327 C LEU A 19 -4.289 -12.365 0.927 1.00 0.00 C ATOM 328 O LEU A 19 -4.523 -13.536 0.700 1.00 0.00 O ATOM 329 CB LEU A 19 -6.175 -10.830 1.569 1.00 0.00 C ATOM 330 CG LEU A 19 -6.693 -9.926 2.687 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.890 -8.511 2.145 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.032 -10.464 3.198 1.00 0.00 C ATOM 0 H LEU A 19 -4.058 -9.708 2.234 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.279 -12.393 2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.887 -10.230 0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.964 -11.505 1.238 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.972 -9.908 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.260 -7.865 2.941 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.939 -8.126 1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.613 -8.531 1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.402 -9.820 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.753 -10.481 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.895 -11.475 3.582 1.00 0.00 H new ATOM 344 N VAL A 20 -3.429 -11.702 0.215 1.00 0.00 N ATOM 345 CA VAL A 20 -2.720 -12.391 -0.901 1.00 0.00 C ATOM 346 C VAL A 20 -1.846 -13.485 -0.310 1.00 0.00 C ATOM 347 O VAL A 20 -1.707 -14.562 -0.856 1.00 0.00 O ATOM 348 CB VAL A 20 -1.839 -11.328 -1.586 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.536 -9.979 -1.568 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.505 -11.192 -0.848 1.00 0.00 C ATOM 0 H VAL A 20 -3.185 -10.721 0.352 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.412 -12.837 -1.616 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.665 -11.643 -2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.904 -9.236 -2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.485 -10.053 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.720 -9.679 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.109 -10.438 -1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.689 -10.892 0.184 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.017 -12.149 -0.860 1.00 0.00 H new ATOM 360 N THR A 21 -1.241 -13.193 0.804 1.00 0.00 N ATOM 361 CA THR A 21 -0.353 -14.185 1.443 1.00 0.00 C ATOM 362 C THR A 21 -1.153 -15.090 2.382 1.00 0.00 C ATOM 363 O THR A 21 -1.042 -16.299 2.344 1.00 0.00 O ATOM 364 CB THR A 21 0.667 -13.354 2.226 1.00 0.00 C ATOM 365 OG1 THR A 21 1.615 -12.801 1.324 1.00 0.00 O ATOM 366 CG2 THR A 21 1.384 -14.244 3.241 1.00 0.00 C ATOM 0 H THR A 21 -1.327 -12.305 1.298 1.00 0.00 H new ATOM 0 HA THR A 21 0.128 -14.839 0.716 1.00 0.00 H new ATOM 0 HB THR A 21 0.153 -12.550 2.753 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.268 -12.267 1.823 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.110 -13.650 3.797 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.655 -14.667 3.932 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.899 -15.050 2.718 1.00 0.00 H new ATOM 374 N GLY A 22 -1.958 -14.509 3.227 1.00 0.00 N ATOM 375 CA GLY A 22 -2.765 -15.327 4.174 1.00 0.00 C ATOM 376 C GLY A 22 -4.255 -15.114 3.896 1.00 0.00 C ATOM 377 O GLY A 22 -4.566 -14.446 2.924 1.00 0.00 O ATOM 378 OXT GLY A 22 -5.059 -15.624 4.659 1.00 0.00 O ATOM 0 H GLY A 22 -2.092 -13.501 3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.512 -16.382 4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.533 -15.047 5.201 1.00 0.00 H new TER 382 GLY A 22