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+ -161:sc= 0.00174 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.5) USER MOD Single : A 4 HIS : no HD1:sc= -0.645 X(o=-0.65,f=-0.29) USER MOD Single : A 11 HIS : no HD1:sc= -3.01! K(o=-3!,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.4! USER MOD Single : A 17 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.777 12.528 16.543 1.00 0.00 N ATOM 2 CA PHE A 1 0.578 11.951 16.776 1.00 0.00 C ATOM 3 C PHE A 1 1.400 11.991 15.484 1.00 0.00 C ATOM 4 O PHE A 1 1.009 12.598 14.506 1.00 0.00 O ATOM 5 CB PHE A 1 0.326 10.506 17.206 1.00 0.00 C ATOM 6 CG PHE A 1 1.178 10.182 18.409 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.050 10.935 19.581 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.098 9.127 18.351 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.841 10.634 20.697 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.888 8.826 19.467 1.00 0.00 C ATOM 11 CZ PHE A 1 2.760 9.580 20.640 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.203 12.794 17.454 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.696 13.371 15.940 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.379 11.822 16.073 1.00 0.00 H new ATOM 0 HA PHE A 1 1.139 12.507 17.527 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.728 10.365 17.445 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.561 9.826 16.387 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.341 11.749 19.625 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.198 8.546 17.446 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.742 11.215 21.602 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.596 8.012 19.423 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.370 9.348 21.500 1.00 0.00 H new ATOM 23 N PHE A 2 2.536 11.349 15.473 1.00 0.00 N ATOM 24 CA PHE A 2 3.381 11.351 14.245 1.00 0.00 C ATOM 25 C PHE A 2 2.853 10.330 13.233 1.00 0.00 C ATOM 26 O PHE A 2 3.220 10.342 12.075 1.00 0.00 O ATOM 27 CB PHE A 2 4.779 10.957 14.726 1.00 0.00 C ATOM 28 CG PHE A 2 5.812 11.505 13.771 1.00 0.00 C ATOM 29 CD1 PHE A 2 5.888 12.882 13.535 1.00 0.00 C ATOM 30 CD2 PHE A 2 6.696 10.633 13.123 1.00 0.00 C ATOM 31 CE1 PHE A 2 6.847 13.389 12.650 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.656 11.141 12.238 1.00 0.00 C ATOM 33 CZ PHE A 2 7.731 12.519 12.002 1.00 0.00 C ATOM 0 H PHE A 2 2.915 10.823 16.261 1.00 0.00 H new ATOM 0 HA PHE A 2 3.379 12.320 13.745 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.953 11.346 15.729 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.862 9.872 14.786 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.207 13.554 14.036 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.638 9.570 13.305 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.905 14.452 12.467 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.338 10.470 11.738 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.471 12.911 11.320 1.00 0.00 H new ATOM 43 N HIS A 3 1.995 9.444 13.662 1.00 0.00 N ATOM 44 CA HIS A 3 1.447 8.422 12.723 1.00 0.00 C ATOM 45 C HIS A 3 0.220 8.977 11.994 1.00 0.00 C ATOM 46 O HIS A 3 -0.407 8.297 11.206 1.00 0.00 O ATOM 47 CB HIS A 3 1.056 7.239 13.608 1.00 0.00 C ATOM 48 CG HIS A 3 2.023 6.109 13.387 1.00 0.00 C ATOM 49 ND1 HIS A 3 2.457 5.742 12.122 1.00 0.00 N ATOM 50 CD2 HIS A 3 2.649 5.254 14.260 1.00 0.00 C ATOM 51 CE1 HIS A 3 3.305 4.708 12.268 1.00 0.00 C ATOM 52 NE2 HIS A 3 3.459 4.370 13.551 1.00 0.00 N ATOM 0 H HIS A 3 1.650 9.383 14.620 1.00 0.00 H new ATOM 0 HA HIS A 3 2.168 8.136 11.957 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.062 7.537 14.656 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.042 6.915 13.374 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.531 5.265 15.334 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.801 4.211 11.447 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.044 3.625 13.930 1.00 0.00 H new ATOM 60 N HIS A 4 -0.129 10.208 12.252 1.00 0.00 N ATOM 61 CA HIS A 4 -1.315 10.805 11.573 1.00 0.00 C ATOM 62 C HIS A 4 -0.867 11.865 10.563 1.00 0.00 C ATOM 63 O HIS A 4 -1.565 12.169 9.616 1.00 0.00 O ATOM 64 CB HIS A 4 -2.133 11.445 12.695 1.00 0.00 C ATOM 65 CG HIS A 4 -3.370 10.644 12.941 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.312 10.991 13.897 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.828 9.507 12.358 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.288 10.065 13.855 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.041 9.134 12.929 1.00 0.00 N ATOM 0 H HIS A 4 0.355 10.826 12.903 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.892 10.063 11.020 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.537 11.500 13.606 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.398 12.467 12.426 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.325 8.971 11.567 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.161 10.073 14.490 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.616 8.326 12.692 1.00 0.00 H new ATOM 77 N ILE A 5 0.293 12.429 10.758 1.00 0.00 N ATOM 78 CA ILE A 5 0.787 13.470 9.811 1.00 0.00 C ATOM 79 C ILE A 5 1.299 12.820 8.523 1.00 0.00 C ATOM 80 O ILE A 5 1.316 13.431 7.473 1.00 0.00 O ATOM 81 CB ILE A 5 1.930 14.166 10.549 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.921 13.117 11.061 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.369 14.957 11.732 1.00 0.00 C ATOM 84 CD1 ILE A 5 4.340 13.511 10.647 1.00 0.00 C ATOM 0 H ILE A 5 0.921 12.214 11.532 1.00 0.00 H new ATOM 0 HA ILE A 5 0.001 14.168 9.522 1.00 0.00 H new ATOM 0 HB ILE A 5 2.440 14.846 9.867 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.856 13.039 12.146 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.671 12.137 10.655 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.185 15.453 12.258 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.664 15.705 11.368 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.858 14.278 12.414 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.046 12.765 11.011 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.400 13.567 9.560 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.587 14.483 11.074 1.00 0.00 H new ATOM 96 N PHE A 6 1.719 11.587 8.595 1.00 0.00 N ATOM 97 CA PHE A 6 2.234 10.903 7.374 1.00 0.00 C ATOM 98 C PHE A 6 1.073 10.328 6.557 1.00 0.00 C ATOM 99 O PHE A 6 -0.056 10.761 6.671 1.00 0.00 O ATOM 100 CB PHE A 6 3.130 9.780 7.897 1.00 0.00 C ATOM 101 CG PHE A 6 4.513 9.929 7.311 1.00 0.00 C ATOM 102 CD1 PHE A 6 5.417 10.837 7.876 1.00 0.00 C ATOM 103 CD2 PHE A 6 4.892 9.159 6.206 1.00 0.00 C ATOM 104 CE1 PHE A 6 6.700 10.975 7.333 1.00 0.00 C ATOM 105 CE2 PHE A 6 6.175 9.297 5.663 1.00 0.00 C ATOM 106 CZ PHE A 6 7.080 10.205 6.227 1.00 0.00 C ATOM 0 H PHE A 6 1.728 11.024 9.445 1.00 0.00 H new ATOM 0 HA PHE A 6 2.775 11.584 6.718 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.178 9.815 8.985 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.711 8.810 7.628 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.125 11.430 8.730 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.195 8.458 5.772 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.397 11.676 7.768 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.467 8.703 4.809 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.070 10.311 5.809 1.00 0.00 H new ATOM 116 N ARG A 7 1.345 9.353 5.732 1.00 0.00 N ATOM 117 CA ARG A 7 0.260 8.750 4.905 1.00 0.00 C ATOM 118 C ARG A 7 -0.360 7.556 5.638 1.00 0.00 C ATOM 119 O ARG A 7 0.285 6.923 6.449 1.00 0.00 O ATOM 120 CB ARG A 7 0.952 8.290 3.621 1.00 0.00 C ATOM 121 CG ARG A 7 1.870 7.107 3.932 1.00 0.00 C ATOM 122 CD ARG A 7 1.118 5.797 3.684 1.00 0.00 C ATOM 123 NE ARG A 7 1.943 5.063 2.685 1.00 0.00 N ATOM 124 CZ ARG A 7 3.205 4.834 2.924 1.00 0.00 C ATOM 125 NH1 ARG A 7 3.625 4.717 4.153 1.00 0.00 N ATOM 126 NH2 ARG A 7 4.046 4.719 1.933 1.00 0.00 N ATOM 0 H ARG A 7 2.271 8.948 5.595 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.547 9.454 4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.209 8.002 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.529 9.109 3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.762 7.151 3.306 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.205 7.156 4.968 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.010 5.223 4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.113 5.984 3.305 1.00 0.00 H new ATOM 0 HE ARG A 7 1.522 4.739 1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.967 4.804 4.927 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.612 4.538 4.340 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.717 4.808 0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.033 4.540 2.120 1.00 0.00 H new ATOM 140 N PRO A 8 -1.598 7.290 5.322 1.00 0.00 N ATOM 141 CA PRO A 8 -2.281 6.147 5.983 1.00 0.00 C ATOM 142 C PRO A 8 -2.499 5.006 4.983 1.00 0.00 C ATOM 143 O PRO A 8 -2.798 3.889 5.357 1.00 0.00 O ATOM 144 CB PRO A 8 -3.615 6.727 6.441 1.00 0.00 C ATOM 145 CG PRO A 8 -3.867 7.879 5.527 1.00 0.00 C ATOM 146 CD PRO A 8 -2.523 8.414 5.113 1.00 0.00 C ATOM 0 HA PRO A 8 -1.704 5.728 6.807 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.412 5.987 6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.569 7.050 7.481 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.441 7.562 4.656 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.451 8.650 6.030 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.528 8.736 4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.238 9.279 5.712 1.00 0.00 H new ATOM 154 N ILE A 9 -2.351 5.278 3.716 1.00 0.00 N ATOM 155 CA ILE A 9 -2.549 4.209 2.696 1.00 0.00 C ATOM 156 C ILE A 9 -1.703 2.982 3.045 1.00 0.00 C ATOM 157 O ILE A 9 -1.963 1.885 2.593 1.00 0.00 O ATOM 158 CB ILE A 9 -2.079 4.825 1.377 1.00 0.00 C ATOM 159 CG1 ILE A 9 -3.077 5.897 0.931 1.00 0.00 C ATOM 160 CG2 ILE A 9 -1.991 3.735 0.308 1.00 0.00 C ATOM 161 CD1 ILE A 9 -2.407 7.271 0.984 1.00 0.00 C ATOM 0 H ILE A 9 -2.102 6.194 3.342 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.586 3.877 2.644 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.097 5.277 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.423 5.688 -0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.955 5.883 1.577 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.656 4.174 -0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.281 2.971 0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.973 3.283 0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.117 8.035 0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.083 7.479 2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.543 7.280 0.320 1.00 0.00 H new ATOM 173 N VAL A 10 -0.688 3.160 3.847 1.00 0.00 N ATOM 174 CA VAL A 10 0.176 2.006 4.224 1.00 0.00 C ATOM 175 C VAL A 10 -0.614 1.002 5.068 1.00 0.00 C ATOM 176 O VAL A 10 -0.323 -0.178 5.079 1.00 0.00 O ATOM 177 CB VAL A 10 1.315 2.614 5.042 1.00 0.00 C ATOM 178 CG1 VAL A 10 0.765 3.150 6.364 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.368 1.540 5.327 1.00 0.00 C ATOM 0 H VAL A 10 -0.420 4.055 4.257 1.00 0.00 H new ATOM 0 HA VAL A 10 0.543 1.465 3.352 1.00 0.00 H new ATOM 0 HB VAL A 10 1.770 3.430 4.480 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.578 3.583 6.947 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.015 3.915 6.163 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.310 2.334 6.926 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.181 1.973 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.913 0.724 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.761 1.157 4.385 1.00 0.00 H new ATOM 189 N HIS A 11 -1.612 1.458 5.774 1.00 0.00 N ATOM 190 CA HIS A 11 -2.417 0.526 6.616 1.00 0.00 C ATOM 191 C HIS A 11 -2.918 -0.644 5.772 1.00 0.00 C ATOM 192 O HIS A 11 -2.218 -1.619 5.577 1.00 0.00 O ATOM 193 CB HIS A 11 -3.582 1.367 7.140 1.00 0.00 C ATOM 194 CG HIS A 11 -4.470 0.522 8.015 1.00 0.00 C ATOM 195 ND1 HIS A 11 -5.319 1.080 8.958 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.658 -0.837 8.101 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.970 0.072 9.566 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.605 -1.117 9.081 1.00 0.00 N ATOM 0 H HIS A 11 -1.905 2.434 5.805 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.837 0.095 7.432 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.202 2.218 7.706 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.156 1.770 6.305 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.148 -1.575 7.499 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.699 0.208 10.351 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.947 -2.034 9.368 1.00 0.00 H new ATOM 206 N VAL A 12 -4.119 -0.573 5.267 1.00 0.00 N ATOM 207 CA VAL A 12 -4.622 -1.706 4.446 1.00 0.00 C ATOM 208 C VAL A 12 -3.578 -2.092 3.407 1.00 0.00 C ATOM 209 O VAL A 12 -3.565 -3.205 2.920 1.00 0.00 O ATOM 210 CB VAL A 12 -5.908 -1.234 3.778 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.066 -1.436 4.750 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.801 0.248 3.398 1.00 0.00 C ATOM 0 H VAL A 12 -4.764 0.208 5.385 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.816 -2.587 5.058 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.078 -1.810 2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.994 -1.102 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.147 -2.493 5.004 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.886 -0.858 5.656 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.727 0.569 2.922 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.629 0.842 4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.970 0.387 2.706 1.00 0.00 H new ATOM 222 N GLY A 13 -2.682 -1.195 3.076 1.00 0.00 N ATOM 223 CA GLY A 13 -1.621 -1.549 2.090 1.00 0.00 C ATOM 224 C GLY A 13 -1.103 -2.930 2.475 1.00 0.00 C ATOM 225 O GLY A 13 -0.866 -3.784 1.643 1.00 0.00 O ATOM 0 H GLY A 13 -2.641 -0.244 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.022 -1.556 1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.815 -0.815 2.109 1.00 0.00 H new ATOM 229 N LYS A 14 -0.988 -3.162 3.755 1.00 0.00 N ATOM 230 CA LYS A 14 -0.551 -4.495 4.239 1.00 0.00 C ATOM 231 C LYS A 14 -1.760 -5.431 4.223 1.00 0.00 C ATOM 232 O LYS A 14 -1.652 -6.605 3.931 1.00 0.00 O ATOM 233 CB LYS A 14 -0.066 -4.264 5.670 1.00 0.00 C ATOM 234 CG LYS A 14 1.430 -4.559 5.753 1.00 0.00 C ATOM 235 CD LYS A 14 2.202 -3.524 4.932 1.00 0.00 C ATOM 236 CE LYS A 14 3.644 -3.442 5.439 1.00 0.00 C ATOM 237 NZ LYS A 14 4.478 -3.942 4.310 1.00 0.00 N ATOM 0 H LYS A 14 -1.180 -2.479 4.487 1.00 0.00 H new ATOM 0 HA LYS A 14 0.233 -4.941 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.262 -3.235 5.970 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.613 -4.907 6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.759 -4.533 6.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.635 -5.562 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.191 -3.799 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.721 -2.549 5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.912 -2.419 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.784 -4.050 6.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.482 -3.916 4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.206 -4.920 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.330 -3.339 3.475 1.00 0.00 H new ATOM 251 N THR A 15 -2.922 -4.907 4.527 1.00 0.00 N ATOM 252 CA THR A 15 -4.144 -5.761 4.516 1.00 0.00 C ATOM 253 C THR A 15 -4.216 -6.538 3.201 1.00 0.00 C ATOM 254 O THR A 15 -3.870 -7.699 3.135 1.00 0.00 O ATOM 255 CB THR A 15 -5.329 -4.803 4.630 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.431 -4.334 5.968 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.610 -5.545 4.249 1.00 0.00 C ATOM 0 H THR A 15 -3.074 -3.931 4.780 1.00 0.00 H new ATOM 0 HA THR A 15 -4.141 -6.485 5.331 1.00 0.00 H new ATOM 0 HB THR A 15 -5.183 -3.955 3.961 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.369 -4.141 6.176 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.460 -4.867 4.328 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.529 -5.908 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.755 -6.390 4.923 1.00 0.00 H new ATOM 265 N ILE A 16 -4.658 -5.902 2.150 1.00 0.00 N ATOM 266 CA ILE A 16 -4.743 -6.603 0.840 1.00 0.00 C ATOM 267 C ILE A 16 -3.466 -7.414 0.610 1.00 0.00 C ATOM 268 O ILE A 16 -3.488 -8.463 -0.002 1.00 0.00 O ATOM 269 CB ILE A 16 -4.871 -5.489 -0.196 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.793 -4.437 0.058 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.253 -4.842 -0.082 1.00 0.00 C ATOM 272 CD1 ILE A 16 -2.798 -4.431 -1.103 1.00 0.00 C ATOM 0 H ILE A 16 -4.963 -4.929 2.143 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.581 -7.298 0.787 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.747 -5.904 -1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.249 -3.453 0.164 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.275 -4.651 0.993 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.344 -4.047 -0.822 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.022 -5.593 -0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.378 -4.425 0.917 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.030 -3.680 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.332 -5.413 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.322 -4.196 -2.030 1.00 0.00 H new ATOM 284 N HIS A 17 -2.356 -6.945 1.114 1.00 0.00 N ATOM 285 CA HIS A 17 -1.086 -7.702 0.940 1.00 0.00 C ATOM 286 C HIS A 17 -1.137 -8.960 1.798 1.00 0.00 C ATOM 287 O HIS A 17 -0.617 -9.996 1.434 1.00 0.00 O ATOM 288 CB HIS A 17 0.015 -6.757 1.426 1.00 0.00 C ATOM 289 CG HIS A 17 1.314 -7.508 1.517 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.485 -7.031 0.948 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.643 -8.704 2.106 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.454 -7.927 1.206 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.996 -8.966 1.908 1.00 0.00 N ATOM 0 H HIS A 17 -2.275 -6.073 1.637 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.913 -8.012 -0.091 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.116 -5.916 0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.248 -6.345 2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.957 -9.344 2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.479 -7.819 0.884 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.524 -9.777 2.230 1.00 0.00 H new ATOM 301 N ARG A 18 -1.771 -8.884 2.933 1.00 0.00 N ATOM 302 CA ARG A 18 -1.861 -10.084 3.803 1.00 0.00 C ATOM 303 C ARG A 18 -2.945 -11.019 3.275 1.00 0.00 C ATOM 304 O ARG A 18 -2.917 -12.212 3.507 1.00 0.00 O ATOM 305 CB ARG A 18 -2.234 -9.548 5.184 1.00 0.00 C ATOM 306 CG ARG A 18 -2.447 -10.722 6.133 1.00 0.00 C ATOM 307 CD ARG A 18 -3.848 -11.301 5.917 1.00 0.00 C ATOM 308 NE ARG A 18 -4.544 -11.122 7.221 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.316 -10.088 7.412 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.424 -9.966 6.732 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.981 -9.175 8.283 1.00 0.00 N ATOM 0 H ARG A 18 -2.228 -8.047 3.293 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.931 -10.652 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.444 -8.898 5.561 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.140 -8.946 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.693 -11.489 5.956 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.332 -10.395 7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.371 -10.780 5.115 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.801 -12.353 5.636 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.417 -11.808 7.965 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.686 -10.679 6.051 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.028 -9.157 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.115 -9.270 8.814 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.585 -8.367 8.432 1.00 0.00 H new ATOM 325 N LEU A 19 -3.898 -10.488 2.560 1.00 0.00 N ATOM 326 CA LEU A 19 -4.978 -11.353 2.014 1.00 0.00 C ATOM 327 C LEU A 19 -4.410 -12.267 0.935 1.00 0.00 C ATOM 328 O LEU A 19 -4.811 -13.406 0.792 1.00 0.00 O ATOM 329 CB LEU A 19 -5.994 -10.378 1.422 1.00 0.00 C ATOM 330 CG LEU A 19 -6.962 -9.903 2.509 1.00 0.00 C ATOM 331 CD1 LEU A 19 -8.050 -10.957 2.719 1.00 0.00 C ATOM 332 CD2 LEU A 19 -6.212 -9.679 3.825 1.00 0.00 C ATOM 0 H LEU A 19 -3.975 -9.497 2.332 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.428 -11.996 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.478 -9.523 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.548 -10.862 0.617 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.414 -8.963 2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.739 -10.619 3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.596 -11.107 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.592 -11.897 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.912 -9.341 4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.749 -10.613 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.440 -8.923 3.680 1.00 0.00 H new ATOM 344 N VAL A 20 -3.467 -11.782 0.187 1.00 0.00 N ATOM 345 CA VAL A 20 -2.852 -12.630 -0.874 1.00 0.00 C ATOM 346 C VAL A 20 -2.013 -13.706 -0.206 1.00 0.00 C ATOM 347 O VAL A 20 -1.837 -14.792 -0.721 1.00 0.00 O ATOM 348 CB VAL A 20 -1.952 -11.695 -1.701 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.594 -10.324 -1.816 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.591 -11.536 -1.018 1.00 0.00 C ATOM 0 H VAL A 20 -3.092 -10.836 0.260 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.598 -13.112 -1.506 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.822 -12.131 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.950 -9.669 -2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.563 -10.416 -2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.731 -9.902 -0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.038 -10.873 -1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.730 -11.111 -0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.111 -12.511 -0.932 1.00 0.00 H new ATOM 360 N THR A 21 -1.476 -13.394 0.939 1.00 0.00 N ATOM 361 CA THR A 21 -0.628 -14.378 1.639 1.00 0.00 C ATOM 362 C THR A 21 -1.488 -15.286 2.518 1.00 0.00 C ATOM 363 O THR A 21 -1.359 -16.494 2.498 1.00 0.00 O ATOM 364 CB THR A 21 0.331 -13.547 2.493 1.00 0.00 C ATOM 365 OG1 THR A 21 0.493 -12.263 1.906 1.00 0.00 O ATOM 366 CG2 THR A 21 1.688 -14.250 2.572 1.00 0.00 C ATOM 0 H THR A 21 -1.591 -12.499 1.415 1.00 0.00 H new ATOM 0 HA THR A 21 -0.091 -15.026 0.946 1.00 0.00 H new ATOM 0 HB THR A 21 -0.077 -13.439 3.498 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.216 -11.666 2.224 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.370 -13.657 3.181 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.562 -15.234 3.023 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.100 -14.360 1.569 1.00 0.00 H new ATOM 374 N GLY A 22 -2.365 -14.709 3.289 1.00 0.00 N ATOM 375 CA GLY A 22 -3.240 -15.530 4.173 1.00 0.00 C ATOM 376 C GLY A 22 -4.588 -14.831 4.352 1.00 0.00 C ATOM 377 O GLY A 22 -5.261 -14.622 3.356 1.00 0.00 O ATOM 378 OXT GLY A 22 -4.925 -14.516 5.482 1.00 0.00 O ATOM 0 H GLY A 22 -2.515 -13.702 3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.387 -16.519 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.762 -15.674 5.142 1.00 0.00 H new TER 382 GLY A 22