USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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+ 144:sc= 0.0549 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -10.5! C(o=-11!,f=-11!) USER MOD Single : A 4 HIS : no HD1:sc= -0.254 K(o=-0.25,f=-0.82) USER MOD Single : A 11 HIS : no HD1:sc= -2.24 K(o=-2.2,f=-0.61) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 40:sc= -1.49! USER MOD Single : A 17 HIS : no HD1:sc= -4.4! C(o=-4.4!,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.950 12.643 3.386 1.00 0.00 N ATOM 2 CA PHE A 1 6.382 12.224 3.361 1.00 0.00 C ATOM 3 C PHE A 1 6.593 11.124 2.319 1.00 0.00 C ATOM 4 O PHE A 1 5.660 10.645 1.707 1.00 0.00 O ATOM 5 CB PHE A 1 6.661 11.687 4.767 1.00 0.00 C ATOM 6 CG PHE A 1 7.175 12.806 5.641 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.510 13.219 5.537 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.319 13.429 6.556 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.986 14.256 6.348 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.796 14.465 7.367 1.00 0.00 C ATOM 11 CZ PHE A 1 8.129 14.879 7.263 1.00 0.00 C ATOM 0 H1 PHE A 1 4.671 12.866 4.363 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.824 13.485 2.789 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.356 11.870 3.024 1.00 0.00 H new ATOM 0 HA PHE A 1 7.048 13.046 3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.751 11.266 5.194 1.00 0.00 H new ATOM 0 HB3 PHE A 1 7.394 10.881 4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.171 12.738 4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.290 13.110 6.636 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.015 14.575 6.268 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.135 14.945 8.073 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.496 15.679 7.889 1.00 0.00 H new ATOM 23 N PHE A 2 7.816 10.717 2.114 1.00 0.00 N ATOM 24 CA PHE A 2 8.091 9.645 1.116 1.00 0.00 C ATOM 25 C PHE A 2 7.148 8.461 1.343 1.00 0.00 C ATOM 26 O PHE A 2 6.070 8.397 0.785 1.00 0.00 O ATOM 27 CB PHE A 2 9.542 9.238 1.370 1.00 0.00 C ATOM 28 CG PHE A 2 10.452 10.026 0.458 1.00 0.00 C ATOM 29 CD1 PHE A 2 10.122 10.183 -0.893 1.00 0.00 C ATOM 30 CD2 PHE A 2 11.626 10.596 0.963 1.00 0.00 C ATOM 31 CE1 PHE A 2 10.966 10.912 -1.740 1.00 0.00 C ATOM 32 CE2 PHE A 2 12.470 11.326 0.116 1.00 0.00 C ATOM 33 CZ PHE A 2 12.140 11.483 -1.235 1.00 0.00 C ATOM 0 H PHE A 2 8.638 11.081 2.596 1.00 0.00 H new ATOM 0 HA PHE A 2 7.936 9.979 0.090 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.806 9.422 2.412 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.668 8.170 1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.216 9.742 -1.282 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.881 10.473 2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.711 11.034 -2.782 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.375 11.768 0.506 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.791 12.045 -1.888 1.00 0.00 H new ATOM 43 N HIS A 3 7.544 7.526 2.159 1.00 0.00 N ATOM 44 CA HIS A 3 6.679 6.341 2.431 1.00 0.00 C ATOM 45 C HIS A 3 6.621 5.430 1.204 1.00 0.00 C ATOM 46 O HIS A 3 6.915 4.254 1.276 1.00 0.00 O ATOM 47 CB HIS A 3 5.294 6.913 2.743 1.00 0.00 C ATOM 48 CG HIS A 3 4.826 6.393 4.074 1.00 0.00 C ATOM 49 ND1 HIS A 3 3.934 5.338 4.184 1.00 0.00 N ATOM 50 CD2 HIS A 3 5.117 6.775 5.361 1.00 0.00 C ATOM 51 CE1 HIS A 3 3.720 5.123 5.495 1.00 0.00 C ATOM 52 NE2 HIS A 3 4.417 5.971 6.257 1.00 0.00 N ATOM 0 H HIS A 3 8.436 7.530 2.654 1.00 0.00 H new ATOM 0 HA HIS A 3 7.062 5.738 3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.334 8.002 2.759 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.588 6.632 1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.787 7.577 5.636 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.064 4.358 5.884 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.433 6.019 7.276 1.00 0.00 H new ATOM 60 N HIS A 4 6.246 5.966 0.081 1.00 0.00 N ATOM 61 CA HIS A 4 6.169 5.135 -1.153 1.00 0.00 C ATOM 62 C HIS A 4 7.554 4.580 -1.497 1.00 0.00 C ATOM 63 O HIS A 4 7.682 3.558 -2.142 1.00 0.00 O ATOM 64 CB HIS A 4 5.686 6.091 -2.243 1.00 0.00 C ATOM 65 CG HIS A 4 4.210 6.333 -2.082 1.00 0.00 C ATOM 66 ND1 HIS A 4 3.534 6.030 -0.910 1.00 0.00 N ATOM 67 CD2 HIS A 4 3.266 6.848 -2.936 1.00 0.00 C ATOM 68 CE1 HIS A 4 2.242 6.362 -1.089 1.00 0.00 C ATOM 69 NE2 HIS A 4 2.024 6.865 -2.307 1.00 0.00 N ATOM 0 H HIS A 4 5.988 6.946 -0.039 1.00 0.00 H new ATOM 0 HA HIS A 4 5.502 4.280 -1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 4 6.229 7.034 -2.181 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.891 5.670 -3.227 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.458 7.188 -3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.475 6.237 -0.339 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.138 7.191 -2.693 1.00 0.00 H new ATOM 77 N ILE A 5 8.591 5.248 -1.071 1.00 0.00 N ATOM 78 CA ILE A 5 9.967 4.764 -1.373 1.00 0.00 C ATOM 79 C ILE A 5 10.612 4.168 -0.122 1.00 0.00 C ATOM 80 O ILE A 5 11.492 3.334 -0.204 1.00 0.00 O ATOM 81 CB ILE A 5 10.740 6.006 -1.811 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.513 7.137 -0.808 1.00 0.00 C ATOM 83 CG2 ILE A 5 10.267 6.446 -3.197 1.00 0.00 C ATOM 84 CD1 ILE A 5 11.857 7.782 -0.461 1.00 0.00 C ATOM 0 H ILE A 5 8.544 6.109 -0.526 1.00 0.00 H new ATOM 0 HA ILE A 5 9.962 3.986 -2.136 1.00 0.00 H new ATOM 0 HB ILE A 5 11.803 5.770 -1.851 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.837 7.881 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.039 6.749 0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.821 7.332 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.440 5.642 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.202 6.677 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.699 8.589 0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.518 7.033 -0.024 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.313 8.183 -1.366 1.00 0.00 H new ATOM 96 N PHE A 6 10.201 4.602 1.036 1.00 0.00 N ATOM 97 CA PHE A 6 10.816 4.069 2.284 1.00 0.00 C ATOM 98 C PHE A 6 10.244 2.691 2.638 1.00 0.00 C ATOM 99 O PHE A 6 9.913 1.908 1.769 1.00 0.00 O ATOM 100 CB PHE A 6 10.489 5.104 3.354 1.00 0.00 C ATOM 101 CG PHE A 6 11.776 5.590 3.966 1.00 0.00 C ATOM 102 CD1 PHE A 6 12.467 6.658 3.382 1.00 0.00 C ATOM 103 CD2 PHE A 6 12.279 4.970 5.115 1.00 0.00 C ATOM 104 CE1 PHE A 6 13.664 7.110 3.952 1.00 0.00 C ATOM 105 CE2 PHE A 6 13.478 5.421 5.684 1.00 0.00 C ATOM 106 CZ PHE A 6 14.168 6.491 5.104 1.00 0.00 C ATOM 0 H PHE A 6 9.469 5.299 1.173 1.00 0.00 H new ATOM 0 HA PHE A 6 11.891 3.921 2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.940 5.938 2.917 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.848 4.666 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.078 7.133 2.493 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.744 4.145 5.563 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.198 7.935 3.504 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.869 4.943 6.570 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.090 6.840 5.545 1.00 0.00 H new ATOM 116 N ARG A 7 10.153 2.372 3.903 1.00 0.00 N ATOM 117 CA ARG A 7 9.635 1.029 4.293 1.00 0.00 C ATOM 118 C ARG A 7 8.647 1.119 5.460 1.00 0.00 C ATOM 119 O ARG A 7 8.806 0.439 6.453 1.00 0.00 O ATOM 120 CB ARG A 7 10.878 0.244 4.720 1.00 0.00 C ATOM 121 CG ARG A 7 11.789 1.121 5.589 1.00 0.00 C ATOM 122 CD ARG A 7 11.145 1.359 6.958 1.00 0.00 C ATOM 123 NE ARG A 7 12.196 2.051 7.755 1.00 0.00 N ATOM 124 CZ ARG A 7 12.827 1.414 8.703 1.00 0.00 C ATOM 125 NH1 ARG A 7 12.156 0.752 9.606 1.00 0.00 N ATOM 126 NH2 ARG A 7 14.130 1.441 8.750 1.00 0.00 N ATOM 0 H ARG A 7 10.414 2.981 4.679 1.00 0.00 H new ATOM 0 HA ARG A 7 9.093 0.559 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.582 -0.646 5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.422 -0.096 3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.759 0.639 5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.969 2.075 5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.247 1.970 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.848 0.420 7.425 1.00 0.00 H new ATOM 0 HE ARG A 7 12.423 3.026 7.559 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.137 0.732 9.571 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.651 0.255 10.346 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.655 1.960 8.046 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.624 0.943 9.491 1.00 0.00 H new ATOM 140 N PRO A 8 7.655 1.949 5.307 1.00 0.00 N ATOM 141 CA PRO A 8 6.669 2.063 6.410 1.00 0.00 C ATOM 142 C PRO A 8 5.564 1.018 6.237 1.00 0.00 C ATOM 143 O PRO A 8 5.150 0.719 5.135 1.00 0.00 O ATOM 144 CB PRO A 8 6.106 3.470 6.267 1.00 0.00 C ATOM 145 CG PRO A 8 6.298 3.817 4.830 1.00 0.00 C ATOM 146 CD PRO A 8 7.492 3.040 4.338 1.00 0.00 C ATOM 0 HA PRO A 8 7.110 1.893 7.392 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.052 3.504 6.544 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.629 4.172 6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.410 3.564 4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.461 4.888 4.712 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.326 2.654 3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.382 3.668 4.296 1.00 0.00 H new ATOM 154 N ILE A 9 5.082 0.463 7.314 1.00 0.00 N ATOM 155 CA ILE A 9 4.002 -0.561 7.203 1.00 0.00 C ATOM 156 C ILE A 9 2.670 0.114 6.865 1.00 0.00 C ATOM 157 O ILE A 9 1.842 0.339 7.725 1.00 0.00 O ATOM 158 CB ILE A 9 3.939 -1.219 8.582 1.00 0.00 C ATOM 159 CG1 ILE A 9 5.127 -2.170 8.743 1.00 0.00 C ATOM 160 CG2 ILE A 9 2.634 -2.006 8.712 1.00 0.00 C ATOM 161 CD1 ILE A 9 5.382 -2.425 10.231 1.00 0.00 C ATOM 0 H ILE A 9 5.387 0.672 8.264 1.00 0.00 H new ATOM 0 HA ILE A 9 4.198 -1.288 6.415 1.00 0.00 H new ATOM 0 HB ILE A 9 3.978 -0.452 9.355 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.924 -3.111 8.232 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.015 -1.740 8.280 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.588 -2.475 9.695 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.788 -1.329 8.593 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.594 -2.775 7.941 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.228 -3.102 10.344 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.604 -1.481 10.729 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.496 -2.873 10.680 1.00 0.00 H new ATOM 173 N VAL A 10 2.459 0.441 5.619 1.00 0.00 N ATOM 174 CA VAL A 10 1.181 1.104 5.230 1.00 0.00 C ATOM 175 C VAL A 10 -0.003 0.417 5.909 1.00 0.00 C ATOM 176 O VAL A 10 0.056 -0.744 6.263 1.00 0.00 O ATOM 177 CB VAL A 10 1.090 0.942 3.713 1.00 0.00 C ATOM 178 CG1 VAL A 10 -0.323 1.302 3.247 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.100 1.876 3.042 1.00 0.00 C ATOM 0 H VAL A 10 3.115 0.278 4.855 1.00 0.00 H new ATOM 0 HA VAL A 10 1.157 2.151 5.531 1.00 0.00 H new ATOM 0 HB VAL A 10 1.311 -0.090 3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.390 1.187 2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.044 0.641 3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.543 2.335 3.516 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.037 1.763 1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.877 2.908 3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.107 1.623 3.376 1.00 0.00 H new ATOM 189 N HIS A 11 -1.083 1.128 6.091 1.00 0.00 N ATOM 190 CA HIS A 11 -2.271 0.517 6.747 1.00 0.00 C ATOM 191 C HIS A 11 -2.851 -0.590 5.866 1.00 0.00 C ATOM 192 O HIS A 11 -2.216 -1.603 5.651 1.00 0.00 O ATOM 193 CB HIS A 11 -3.259 1.671 6.933 1.00 0.00 C ATOM 194 CG HIS A 11 -4.333 1.267 7.906 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.566 1.968 9.079 1.00 0.00 N ATOM 196 CD2 HIS A 11 -5.242 0.238 7.899 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.576 1.356 9.723 1.00 0.00 C ATOM 198 NE2 HIS A 11 -6.025 0.296 9.047 1.00 0.00 N ATOM 0 H HIS A 11 -1.192 2.104 5.814 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.030 0.048 7.701 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.736 2.554 7.300 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.705 1.939 5.975 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.335 -0.504 7.120 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.975 1.683 10.672 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.780 -0.336 9.315 1.00 0.00 H new ATOM 206 N VAL A 12 -4.044 -0.431 5.355 1.00 0.00 N ATOM 207 CA VAL A 12 -4.607 -1.511 4.503 1.00 0.00 C ATOM 208 C VAL A 12 -3.561 -1.965 3.495 1.00 0.00 C ATOM 209 O VAL A 12 -3.604 -3.079 3.012 1.00 0.00 O ATOM 210 CB VAL A 12 -5.827 -0.932 3.801 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.029 -1.050 4.732 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.586 0.538 3.443 1.00 0.00 C ATOM 0 H VAL A 12 -4.641 0.385 5.489 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.891 -2.381 5.095 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.015 -1.484 2.880 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.911 -0.639 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.203 -2.099 4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.833 -0.497 5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.467 0.939 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.395 1.107 4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.724 0.614 2.780 1.00 0.00 H new ATOM 222 N GLY A 13 -2.600 -1.128 3.190 1.00 0.00 N ATOM 223 CA GLY A 13 -1.536 -1.556 2.241 1.00 0.00 C ATOM 224 C GLY A 13 -1.117 -2.961 2.659 1.00 0.00 C ATOM 225 O GLY A 13 -0.909 -3.840 1.845 1.00 0.00 O ATOM 0 H GLY A 13 -2.509 -0.179 3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.907 -1.551 1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.688 -0.872 2.276 1.00 0.00 H new ATOM 229 N LYS A 14 -1.053 -3.183 3.947 1.00 0.00 N ATOM 230 CA LYS A 14 -0.715 -4.538 4.452 1.00 0.00 C ATOM 231 C LYS A 14 -1.978 -5.402 4.417 1.00 0.00 C ATOM 232 O LYS A 14 -1.926 -6.592 4.180 1.00 0.00 O ATOM 233 CB LYS A 14 -0.242 -4.325 5.888 1.00 0.00 C ATOM 234 CG LYS A 14 1.240 -4.686 5.992 1.00 0.00 C ATOM 235 CD LYS A 14 2.089 -3.457 5.657 1.00 0.00 C ATOM 236 CE LYS A 14 2.301 -3.380 4.144 1.00 0.00 C ATOM 237 NZ LYS A 14 3.777 -3.460 3.959 1.00 0.00 N ATOM 0 H LYS A 14 -1.221 -2.481 4.667 1.00 0.00 H new ATOM 0 HA LYS A 14 0.049 -5.039 3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.397 -3.287 6.184 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.827 -4.941 6.571 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.470 -5.037 6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.476 -5.501 5.308 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.595 -2.553 6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.050 -3.516 6.167 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.794 -4.198 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.901 -2.452 3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.003 -3.414 2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.232 -2.665 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.128 -4.357 4.351 1.00 0.00 H new ATOM 251 N THR A 15 -3.120 -4.801 4.646 1.00 0.00 N ATOM 252 CA THR A 15 -4.390 -5.583 4.614 1.00 0.00 C ATOM 253 C THR A 15 -4.462 -6.395 3.320 1.00 0.00 C ATOM 254 O THR A 15 -4.126 -7.561 3.288 1.00 0.00 O ATOM 255 CB THR A 15 -5.523 -4.558 4.662 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.656 -4.064 5.988 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.825 -5.236 4.237 1.00 0.00 C ATOM 0 H THR A 15 -3.225 -3.808 4.852 1.00 0.00 H new ATOM 0 HA THR A 15 -4.456 -6.281 5.448 1.00 0.00 H new ATOM 0 HB THR A 15 -5.302 -3.730 3.989 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.767 -3.935 6.380 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.639 -4.512 4.268 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.720 -5.621 3.223 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.045 -6.059 4.917 1.00 0.00 H new ATOM 265 N ILE A 16 -4.892 -5.783 2.248 1.00 0.00 N ATOM 266 CA ILE A 16 -4.976 -6.520 0.958 1.00 0.00 C ATOM 267 C ILE A 16 -3.695 -7.327 0.748 1.00 0.00 C ATOM 268 O ILE A 16 -3.688 -8.336 0.073 1.00 0.00 O ATOM 269 CB ILE A 16 -5.116 -5.438 -0.113 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.911 -4.499 -0.052 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.396 -4.639 0.131 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.322 -4.329 -1.453 1.00 0.00 C ATOM 0 H ILE A 16 -5.187 -4.807 2.212 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.810 -7.221 0.928 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.162 -5.907 -1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.212 -3.530 0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.157 -4.902 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.495 -3.868 -0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.256 -5.307 0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.351 -4.171 1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.463 -3.659 -1.408 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.006 -5.300 -1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.077 -3.907 -2.116 1.00 0.00 H new ATOM 284 N HIS A 17 -2.612 -6.898 1.340 1.00 0.00 N ATOM 285 CA HIS A 17 -1.340 -7.651 1.190 1.00 0.00 C ATOM 286 C HIS A 17 -1.400 -8.900 2.057 1.00 0.00 C ATOM 287 O HIS A 17 -0.860 -9.933 1.717 1.00 0.00 O ATOM 288 CB HIS A 17 -0.248 -6.702 1.683 1.00 0.00 C ATOM 289 CG HIS A 17 1.053 -7.447 1.797 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.232 -6.964 1.251 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.379 -8.641 2.393 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.202 -7.855 1.526 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.736 -8.896 2.220 1.00 0.00 N ATOM 0 H HIS A 17 -2.556 -6.060 1.919 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.153 -7.968 0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.140 -5.865 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.525 -6.284 2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.687 -9.284 2.916 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.232 -7.742 1.222 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.262 -9.705 2.552 1.00 0.00 H new ATOM 301 N ARG A 18 -2.059 -8.817 3.176 1.00 0.00 N ATOM 302 CA ARG A 18 -2.154 -10.006 4.060 1.00 0.00 C ATOM 303 C ARG A 18 -3.117 -11.023 3.457 1.00 0.00 C ATOM 304 O ARG A 18 -3.125 -12.181 3.824 1.00 0.00 O ATOM 305 CB ARG A 18 -2.689 -9.475 5.385 1.00 0.00 C ATOM 306 CG ARG A 18 -2.855 -10.640 6.355 1.00 0.00 C ATOM 307 CD ARG A 18 -4.156 -11.382 6.038 1.00 0.00 C ATOM 308 NE ARG A 18 -4.973 -11.276 7.278 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.148 -10.711 7.237 1.00 0.00 C ATOM 310 NH1 ARG A 18 -7.184 -11.391 6.830 1.00 0.00 N ATOM 311 NH2 ARG A 18 -6.286 -9.465 7.599 1.00 0.00 N ATOM 0 H ARG A 18 -2.534 -7.980 3.515 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.196 -10.509 4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.004 -8.735 5.799 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.645 -8.974 5.232 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.007 -11.319 6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.873 -10.274 7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.669 -10.933 5.188 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.963 -12.423 5.780 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.614 -11.645 8.159 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.075 -12.364 6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.103 -10.950 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.475 -8.933 7.914 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.205 -9.023 7.567 1.00 0.00 H new ATOM 325 N LEU A 19 -3.928 -10.601 2.530 1.00 0.00 N ATOM 326 CA LEU A 19 -4.887 -11.551 1.903 1.00 0.00 C ATOM 327 C LEU A 19 -4.187 -12.340 0.806 1.00 0.00 C ATOM 328 O LEU A 19 -4.223 -13.553 0.774 1.00 0.00 O ATOM 329 CB LEU A 19 -5.989 -10.673 1.320 1.00 0.00 C ATOM 330 CG LEU A 19 -7.052 -10.415 2.384 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.141 -8.913 2.652 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.404 -10.925 1.883 1.00 0.00 C ATOM 0 H LEU A 19 -3.969 -9.644 2.180 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.285 -12.276 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.570 -9.728 0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.437 -11.161 0.454 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.786 -10.935 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.899 -8.723 3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.176 -8.548 3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.411 -8.395 1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.166 -10.742 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.673 -10.402 0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.339 -11.995 1.685 1.00 0.00 H new ATOM 344 N VAL A 20 -3.538 -11.656 -0.084 1.00 0.00 N ATOM 345 CA VAL A 20 -2.814 -12.370 -1.180 1.00 0.00 C ATOM 346 C VAL A 20 -1.950 -13.456 -0.554 1.00 0.00 C ATOM 347 O VAL A 20 -1.829 -14.554 -1.061 1.00 0.00 O ATOM 348 CB VAL A 20 -1.918 -11.322 -1.877 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.590 -9.959 -1.860 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.576 -11.203 -1.146 1.00 0.00 C ATOM 0 H VAL A 20 -3.473 -10.638 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.498 -12.827 -1.895 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.758 -11.646 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.948 -9.230 -2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.544 -10.017 -2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.761 -9.651 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.047 -10.461 -1.647 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.749 -10.895 -0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.070 -12.168 -1.156 1.00 0.00 H new ATOM 360 N THR A 21 -1.335 -13.131 0.547 1.00 0.00 N ATOM 361 CA THR A 21 -0.453 -14.106 1.223 1.00 0.00 C ATOM 362 C THR A 21 -1.283 -15.112 2.019 1.00 0.00 C ATOM 363 O THR A 21 -1.207 -16.306 1.805 1.00 0.00 O ATOM 364 CB THR A 21 0.416 -13.263 2.158 1.00 0.00 C ATOM 365 OG1 THR A 21 0.805 -12.070 1.491 1.00 0.00 O ATOM 366 CG2 THR A 21 1.661 -14.054 2.560 1.00 0.00 C ATOM 0 H THR A 21 -1.409 -12.224 1.007 1.00 0.00 H new ATOM 0 HA THR A 21 0.145 -14.683 0.517 1.00 0.00 H new ATOM 0 HB THR A 21 -0.153 -13.012 3.053 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.201 -11.341 1.745 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.277 -13.450 3.226 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.361 -14.968 3.073 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.234 -14.309 1.668 1.00 0.00 H new ATOM 374 N GLY A 22 -2.073 -14.635 2.938 1.00 0.00 N ATOM 375 CA GLY A 22 -2.911 -15.556 3.758 1.00 0.00 C ATOM 376 C GLY A 22 -2.361 -15.614 5.184 1.00 0.00 C ATOM 377 O GLY A 22 -1.289 -16.167 5.362 1.00 0.00 O ATOM 378 OXT GLY A 22 -3.022 -15.104 6.074 1.00 0.00 O ATOM 0 H GLY A 22 -2.176 -13.644 3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.945 -15.211 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.913 -16.553 3.317 1.00 0.00 H new TER 382 GLY A 22