USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -163:sc= -0.13 (180deg=-0.849) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -43:sc= 0.089 USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= 0.0262 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.046 (180deg=-0.299) USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= 0.305 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.707 K(o=-0.71,f=-4.9!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.793 -1.174 -0.040 1.00 0.00 N ATOM 2 CA VAL A 1 2.289 -0.656 -1.309 1.00 0.00 C ATOM 3 C VAL A 1 2.179 -1.704 -2.411 1.00 0.00 C ATOM 4 O VAL A 1 2.083 -1.370 -3.592 1.00 0.00 O ATOM 5 CB VAL A 1 3.755 -0.199 -1.194 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.233 0.398 -2.509 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.914 0.798 -0.056 1.00 0.00 C ATOM 0 H1 VAL A 1 1.608 -0.383 0.609 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.912 -1.703 -0.201 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.505 -1.806 0.379 1.00 0.00 H new ATOM 0 HA VAL A 1 1.668 0.202 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 1 4.373 -1.069 -0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.271 0.715 -2.409 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.157 -0.351 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.614 1.258 -2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.956 1.110 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.286 1.668 -0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.614 0.330 0.882 1.00 0.00 H new ATOM 17 N SER A 2 2.194 -2.973 -2.017 1.00 0.00 N ATOM 18 CA SER A 2 2.100 -4.071 -2.971 1.00 0.00 C ATOM 19 C SER A 2 0.652 -4.301 -3.393 1.00 0.00 C ATOM 20 O SER A 2 0.384 -4.910 -4.429 1.00 0.00 O ATOM 21 CB SER A 2 2.677 -5.352 -2.366 1.00 0.00 C ATOM 22 OG SER A 2 1.853 -5.837 -1.320 1.00 0.00 O ATOM 0 H SER A 2 2.270 -3.266 -1.043 1.00 0.00 H new ATOM 0 HA SER A 2 2.680 -3.803 -3.854 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.773 -6.113 -3.141 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.679 -5.158 -1.984 1.00 0.00 H new ATOM 0 HG SER A 2 2.242 -6.657 -0.951 1.00 0.00 H new ATOM 28 N VAL A 3 -0.279 -3.810 -2.582 1.00 0.00 N ATOM 29 CA VAL A 3 -1.701 -3.960 -2.870 1.00 0.00 C ATOM 30 C VAL A 3 -2.175 -2.905 -3.862 1.00 0.00 C ATOM 31 O VAL A 3 -3.210 -3.066 -4.509 1.00 0.00 O ATOM 32 CB VAL A 3 -2.547 -3.861 -1.587 1.00 0.00 C ATOM 33 CG1 VAL A 3 -2.311 -5.071 -0.696 1.00 0.00 C ATOM 34 CG2 VAL A 3 -2.234 -2.571 -0.842 1.00 0.00 C ATOM 0 H VAL A 3 -0.075 -3.305 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.833 -4.950 -3.307 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.600 -3.847 -1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.917 -4.983 0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.589 -5.978 -1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.257 -5.120 -0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.840 -2.517 0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.178 -2.554 -0.572 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.459 -1.718 -1.482 1.00 0.00 H new ATOM 44 N ASP A 4 -1.412 -1.824 -3.977 1.00 0.00 N ATOM 45 CA ASP A 4 -1.753 -0.740 -4.892 1.00 0.00 C ATOM 46 C ASP A 4 -1.760 -1.231 -6.336 1.00 0.00 C ATOM 47 O ASP A 4 -2.733 -1.060 -7.071 1.00 0.00 O ATOM 48 CB ASP A 4 -0.764 0.416 -4.738 1.00 0.00 C ATOM 49 CG ASP A 4 -0.615 1.224 -6.012 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.625 1.793 -6.476 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.512 1.288 -6.545 1.00 0.00 O ATOM 0 H ASP A 4 -0.553 -1.674 -3.448 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.754 -0.387 -4.642 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.097 1.071 -3.933 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.209 0.021 -4.446 1.00 0.00 H new ATOM 56 N PRO A 5 -0.649 -1.855 -6.755 1.00 0.00 N ATOM 57 CA PRO A 5 -0.502 -2.383 -8.115 1.00 0.00 C ATOM 58 C PRO A 5 -1.395 -3.594 -8.366 1.00 0.00 C ATOM 59 O PRO A 5 -1.483 -4.090 -9.489 1.00 0.00 O ATOM 60 CB PRO A 5 0.973 -2.784 -8.182 1.00 0.00 C ATOM 61 CG PRO A 5 1.360 -3.047 -6.768 1.00 0.00 C ATOM 62 CD PRO A 5 0.549 -2.095 -5.933 1.00 0.00 C ATOM 0 HA PRO A 5 -0.794 -1.653 -8.870 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.115 -3.669 -8.802 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.580 -1.990 -8.617 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.153 -4.081 -6.493 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.428 -2.885 -6.619 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.293 -2.527 -4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.092 -1.171 -5.735 1.00 0.00 H new ATOM 70 N PHE A 6 -2.057 -4.064 -7.314 1.00 0.00 N ATOM 71 CA PHE A 6 -2.943 -5.217 -7.421 1.00 0.00 C ATOM 72 C PHE A 6 -4.403 -4.797 -7.274 1.00 0.00 C ATOM 73 O PHE A 6 -5.314 -5.607 -7.443 1.00 0.00 O ATOM 74 CB PHE A 6 -2.591 -6.258 -6.357 1.00 0.00 C ATOM 75 CG PHE A 6 -1.681 -7.343 -6.858 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.195 -8.448 -7.516 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.310 -7.257 -6.670 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.360 -9.448 -7.978 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.529 -8.254 -7.131 1.00 0.00 C ATOM 80 CZ PHE A 6 0.004 -9.351 -7.785 1.00 0.00 C ATOM 0 H PHE A 6 -1.997 -3.664 -6.378 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.807 -5.657 -8.409 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.116 -5.757 -5.513 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.510 -6.709 -5.984 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.261 -8.529 -7.670 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.107 -6.402 -6.158 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.774 -10.304 -8.489 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.595 -8.175 -6.980 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.658 -10.131 -8.145 1.00 0.00 H new ATOM 90 N TYR A 7 -4.616 -3.524 -6.957 1.00 0.00 N ATOM 91 CA TYR A 7 -5.964 -2.996 -6.784 1.00 0.00 C ATOM 92 C TYR A 7 -6.785 -3.169 -8.058 1.00 0.00 C ATOM 93 O TYR A 7 -7.859 -3.771 -8.040 1.00 0.00 O ATOM 94 CB TYR A 7 -5.909 -1.517 -6.396 1.00 0.00 C ATOM 95 CG TYR A 7 -6.135 -1.269 -4.922 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.124 -1.953 -4.226 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.361 -0.349 -4.226 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.335 -1.729 -2.879 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.564 -0.119 -2.879 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.552 -0.811 -2.210 1.00 0.00 C ATOM 101 OH TYR A 7 -6.758 -0.584 -0.868 1.00 0.00 O ATOM 0 H TYR A 7 -3.873 -2.840 -6.815 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.447 -3.557 -5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.938 -1.112 -6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.661 -0.972 -6.967 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.739 -2.672 -4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.587 0.196 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.108 -2.269 -2.353 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.952 0.599 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.123 0.090 -0.549 1.00 0.00 H new ATOM 111 N GLU A 8 -6.271 -2.638 -9.162 1.00 0.00 N ATOM 112 CA GLU A 8 -6.956 -2.734 -10.446 1.00 0.00 C ATOM 113 C GLU A 8 -7.164 -4.192 -10.844 1.00 0.00 C ATOM 114 O GLU A 8 -8.025 -4.505 -11.666 1.00 0.00 O ATOM 115 CB GLU A 8 -6.159 -2.006 -11.530 1.00 0.00 C ATOM 116 CG GLU A 8 -4.863 -2.705 -11.905 1.00 0.00 C ATOM 117 CD GLU A 8 -3.787 -1.736 -12.356 1.00 0.00 C ATOM 118 OE1 GLU A 8 -3.873 -1.247 -13.503 1.00 0.00 O ATOM 119 OE2 GLU A 8 -2.860 -1.467 -11.565 1.00 0.00 O ATOM 0 H GLU A 8 -5.383 -2.137 -9.194 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.933 -2.261 -10.344 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.779 -1.907 -12.421 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.932 -0.997 -11.186 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.500 -3.273 -11.048 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.059 -3.422 -12.703 1.00 0.00 H new ATOM 126 N MET A 9 -6.369 -5.079 -10.256 1.00 0.00 N ATOM 127 CA MET A 9 -6.466 -6.504 -10.549 1.00 0.00 C ATOM 128 C MET A 9 -7.603 -7.145 -9.759 1.00 0.00 C ATOM 129 O MET A 9 -8.560 -7.661 -10.337 1.00 0.00 O ATOM 130 CB MET A 9 -5.145 -7.205 -10.224 1.00 0.00 C ATOM 131 CG MET A 9 -3.918 -6.402 -10.622 1.00 0.00 C ATOM 132 SD MET A 9 -3.818 -6.121 -12.401 1.00 0.00 S ATOM 133 CE MET A 9 -2.049 -6.227 -12.662 1.00 0.00 C ATOM 0 H MET A 9 -5.650 -4.836 -9.574 1.00 0.00 H new ATOM 0 HA MET A 9 -6.677 -6.617 -11.612 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.105 -7.409 -9.154 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.119 -8.169 -10.733 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.934 -5.442 -10.107 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.022 -6.927 -10.290 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.827 -6.074 -13.718 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.547 -5.461 -12.071 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.694 -7.211 -12.356 1.00 0.00 H new ATOM 143 N LEU A 10 -7.491 -7.110 -8.436 1.00 0.00 N ATOM 144 CA LEU A 10 -8.510 -7.688 -7.566 1.00 0.00 C ATOM 145 C LEU A 10 -9.851 -6.986 -7.757 1.00 0.00 C ATOM 146 O LEU A 10 -10.894 -7.632 -7.842 1.00 0.00 O ATOM 147 CB LEU A 10 -8.074 -7.591 -6.103 1.00 0.00 C ATOM 148 CG LEU A 10 -6.659 -8.079 -5.790 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.048 -7.259 -4.665 1.00 0.00 C ATOM 150 CD2 LEU A 10 -6.673 -9.557 -5.428 1.00 0.00 C ATOM 0 H LEU A 10 -6.705 -6.688 -7.942 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.629 -8.738 -7.834 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.156 -6.550 -5.789 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.776 -8.163 -5.497 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.045 -7.949 -6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.041 -7.621 -4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.003 -6.211 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.661 -7.356 -3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.658 -9.887 -5.208 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.302 -9.711 -4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.069 -10.133 -6.265 1.00 0.00 H new ATOM 162 N ALA A 11 -9.814 -5.659 -7.825 1.00 0.00 N ATOM 163 CA ALA A 11 -11.025 -4.870 -8.010 1.00 0.00 C ATOM 164 C ALA A 11 -11.700 -5.203 -9.337 1.00 0.00 C ATOM 165 O ALA A 11 -12.784 -5.784 -9.363 1.00 0.00 O ATOM 166 CB ALA A 11 -10.703 -3.385 -7.938 1.00 0.00 C ATOM 0 H ALA A 11 -8.958 -5.108 -7.755 1.00 0.00 H new ATOM 0 HA ALA A 11 -11.718 -5.120 -7.207 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.617 -2.807 -8.078 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.272 -3.153 -6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.989 -3.129 -8.721 1.00 0.00 H new ATOM 172 N ALA A 12 -11.051 -4.829 -10.435 1.00 0.00 N ATOM 173 CA ALA A 12 -11.589 -5.090 -11.765 1.00 0.00 C ATOM 174 C ALA A 12 -11.777 -6.585 -11.998 1.00 0.00 C ATOM 175 O ALA A 12 -10.835 -7.367 -11.864 1.00 0.00 O ATOM 176 CB ALA A 12 -10.675 -4.499 -12.828 1.00 0.00 C ATOM 0 H ALA A 12 -10.153 -4.345 -10.430 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.567 -4.613 -11.835 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.088 -4.701 -13.816 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.595 -3.422 -12.681 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.686 -4.950 -12.749 1.00 0.00 H new ATOM 182 N ARG A 13 -12.998 -6.976 -12.347 1.00 0.00 N ATOM 183 CA ARG A 13 -13.309 -8.378 -12.596 1.00 0.00 C ATOM 184 C ARG A 13 -12.863 -8.794 -13.995 1.00 0.00 C ATOM 185 O ARG A 13 -13.034 -9.945 -14.397 1.00 0.00 O ATOM 186 CB ARG A 13 -14.810 -8.626 -12.434 1.00 0.00 C ATOM 187 CG ARG A 13 -15.256 -8.734 -10.985 1.00 0.00 C ATOM 188 CD ARG A 13 -16.427 -7.808 -10.692 1.00 0.00 C ATOM 189 NE ARG A 13 -16.037 -6.683 -9.846 1.00 0.00 N ATOM 190 CZ ARG A 13 -15.513 -6.823 -8.634 1.00 0.00 C ATOM 191 NH1 ARG A 13 -15.316 -8.033 -8.128 1.00 0.00 N ATOM 192 NH2 ARG A 13 -15.184 -5.751 -7.924 1.00 0.00 N ATOM 0 H ARG A 13 -13.788 -6.341 -12.464 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.767 -8.979 -11.866 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -15.358 -7.815 -12.915 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -15.077 -9.545 -12.957 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.541 -9.763 -10.767 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.422 -8.488 -10.327 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.835 -7.432 -11.630 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.221 -8.372 -10.202 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.175 -5.739 -10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.567 -8.860 -8.670 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.913 -8.137 -7.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.334 -4.818 -8.309 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.782 -5.860 -6.993 1.00 0.00 H new ATOM 206 N LYS A 14 -12.290 -7.848 -14.733 1.00 0.00 N ATOM 207 CA LYS A 14 -11.818 -8.115 -16.086 1.00 0.00 C ATOM 208 C LYS A 14 -10.457 -8.804 -16.062 1.00 0.00 C ATOM 209 O LYS A 14 -9.888 -9.115 -17.109 1.00 0.00 O ATOM 210 CB LYS A 14 -11.727 -6.811 -16.882 1.00 0.00 C ATOM 211 CG LYS A 14 -12.943 -5.915 -16.724 1.00 0.00 C ATOM 212 CD LYS A 14 -12.847 -4.682 -17.607 1.00 0.00 C ATOM 213 CE LYS A 14 -12.052 -3.575 -16.932 1.00 0.00 C ATOM 214 NZ LYS A 14 -12.115 -2.300 -17.700 1.00 0.00 N ATOM 0 H LYS A 14 -12.142 -6.890 -14.416 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.534 -8.780 -16.569 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.839 -6.263 -16.566 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.596 -7.048 -17.938 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.844 -6.475 -16.976 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.038 -5.610 -15.682 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.374 -4.946 -18.553 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.849 -4.322 -17.841 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.438 -3.412 -15.926 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.012 -3.886 -16.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.561 -1.570 -17.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.723 -2.448 -18.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.105 -1.990 -17.777 1.00 0.00 H new ATOM 228 N LYS A 15 -9.940 -9.041 -14.861 1.00 0.00 N ATOM 229 CA LYS A 15 -8.647 -9.696 -14.700 1.00 0.00 C ATOM 230 C LYS A 15 -8.752 -11.187 -15.000 1.00 0.00 C ATOM 231 O LYS A 15 -8.075 -11.699 -15.893 1.00 0.00 O ATOM 232 CB LYS A 15 -8.121 -9.487 -13.278 1.00 0.00 C ATOM 233 CG LYS A 15 -6.811 -8.721 -13.221 1.00 0.00 C ATOM 234 CD LYS A 15 -5.676 -9.510 -13.853 1.00 0.00 C ATOM 235 CE LYS A 15 -4.904 -10.307 -12.813 1.00 0.00 C ATOM 236 NZ LYS A 15 -3.433 -10.116 -12.947 1.00 0.00 N ATOM 0 H LYS A 15 -10.397 -8.789 -13.985 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.950 -9.249 -15.409 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.871 -8.951 -12.697 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.985 -10.459 -12.803 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.923 -7.767 -13.736 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.565 -8.496 -12.183 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.078 -10.187 -14.607 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.999 -8.827 -14.366 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.220 -10.004 -11.815 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.144 -11.365 -12.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.943 -10.676 -12.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.127 -10.429 -13.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.201 -9.110 -12.824 1.00 0.00 H new ATOM 250 N ARG A 16 -9.605 -11.879 -14.252 1.00 0.00 N ATOM 251 CA ARG A 16 -9.798 -13.312 -14.439 1.00 0.00 C ATOM 252 C ARG A 16 -10.290 -13.614 -15.851 1.00 0.00 C ATOM 253 O ARG A 16 -10.166 -14.740 -16.335 1.00 0.00 O ATOM 254 CB ARG A 16 -10.796 -13.852 -13.413 1.00 0.00 C ATOM 255 CG ARG A 16 -12.081 -13.045 -13.330 1.00 0.00 C ATOM 256 CD ARG A 16 -13.038 -13.625 -12.300 1.00 0.00 C ATOM 257 NE ARG A 16 -12.378 -13.884 -11.023 1.00 0.00 N ATOM 258 CZ ARG A 16 -11.829 -15.050 -10.702 1.00 0.00 C ATOM 259 NH1 ARG A 16 -11.861 -16.060 -11.561 1.00 0.00 N ATOM 260 NH2 ARG A 16 -11.246 -15.207 -9.521 1.00 0.00 N ATOM 0 H ARG A 16 -10.174 -11.470 -13.510 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.837 -13.805 -14.294 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.041 -14.884 -13.665 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.323 -13.867 -12.431 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.847 -12.013 -13.070 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.564 -13.026 -14.307 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.867 -12.934 -12.146 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.463 -14.553 -12.683 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.336 -13.128 -10.340 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.308 -15.942 -12.470 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.439 -16.955 -11.312 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.219 -14.432 -8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.825 -16.103 -9.275 1.00 0.00 H new ATOM 274 N ILE A 17 -10.848 -12.602 -16.507 1.00 0.00 N ATOM 275 CA ILE A 17 -11.358 -12.760 -17.863 1.00 0.00 C ATOM 276 C ILE A 17 -10.232 -12.674 -18.888 1.00 0.00 C ATOM 277 O ILE A 17 -10.211 -13.419 -19.867 1.00 0.00 O ATOM 278 CB ILE A 17 -12.419 -11.694 -18.193 1.00 0.00 C ATOM 279 CG1 ILE A 17 -13.503 -11.670 -17.113 1.00 0.00 C ATOM 280 CG2 ILE A 17 -13.032 -11.961 -19.560 1.00 0.00 C ATOM 281 CD1 ILE A 17 -14.195 -13.002 -16.922 1.00 0.00 C ATOM 0 H ILE A 17 -10.958 -11.664 -16.121 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.818 -13.747 -17.914 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.935 -10.718 -18.218 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.056 -11.363 -16.168 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.247 -10.917 -17.373 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.780 -11.199 -19.778 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.252 -11.932 -20.321 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.504 -12.944 -19.561 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.951 -12.911 -16.142 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.672 -13.302 -17.855 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.462 -13.754 -16.631 1.00 0.00 H new ATOM 293 N SER A 18 -9.294 -11.761 -18.653 1.00 0.00 N ATOM 294 CA SER A 18 -8.165 -11.576 -19.557 1.00 0.00 C ATOM 295 C SER A 18 -7.083 -12.619 -19.294 1.00 0.00 C ATOM 296 O SER A 18 -6.032 -12.614 -19.935 1.00 0.00 O ATOM 297 CB SER A 18 -7.583 -10.170 -19.398 1.00 0.00 C ATOM 298 OG SER A 18 -6.810 -9.807 -20.529 1.00 0.00 O ATOM 0 H SER A 18 -9.294 -11.139 -17.845 1.00 0.00 H new ATOM 0 HA SER A 18 -8.524 -11.700 -20.579 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.391 -9.452 -19.260 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.964 -10.129 -18.502 1.00 0.00 H new ATOM 0 HG SER A 18 -6.245 -10.562 -20.795 1.00 0.00 H new ATOM 304 N VAL A 19 -7.349 -13.513 -18.347 1.00 0.00 N ATOM 305 CA VAL A 19 -6.399 -14.563 -17.999 1.00 0.00 C ATOM 306 C VAL A 19 -6.086 -15.441 -19.205 1.00 0.00 C ATOM 307 O VAL A 19 -6.955 -15.710 -20.035 1.00 0.00 O ATOM 308 CB VAL A 19 -6.936 -15.449 -16.859 1.00 0.00 C ATOM 309 CG1 VAL A 19 -8.036 -16.368 -17.368 1.00 0.00 C ATOM 310 CG2 VAL A 19 -5.806 -16.253 -16.233 1.00 0.00 C ATOM 0 H VAL A 19 -8.214 -13.531 -17.807 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.487 -14.068 -17.666 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.362 -14.804 -16.091 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.402 -16.986 -16.548 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.855 -15.769 -17.765 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.639 -17.009 -18.156 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.203 -16.873 -15.429 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.349 -16.889 -16.991 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.056 -15.573 -15.830 1.00 0.00 H new ATOM 320 N LYS A 20 -4.837 -15.887 -19.297 1.00 0.00 N ATOM 321 CA LYS A 20 -4.406 -16.737 -20.401 1.00 0.00 C ATOM 322 C LYS A 20 -4.831 -18.184 -20.170 1.00 0.00 C ATOM 323 O LYS A 20 -4.790 -19.007 -21.085 1.00 0.00 O ATOM 324 CB LYS A 20 -2.887 -16.660 -20.568 1.00 0.00 C ATOM 325 CG LYS A 20 -2.355 -15.240 -20.647 1.00 0.00 C ATOM 326 CD LYS A 20 -2.904 -14.505 -21.858 1.00 0.00 C ATOM 327 CE LYS A 20 -2.310 -13.110 -21.980 1.00 0.00 C ATOM 328 NZ LYS A 20 -2.910 -12.163 -21.000 1.00 0.00 N ATOM 0 H LYS A 20 -4.105 -15.673 -18.619 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.883 -16.377 -21.312 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.412 -17.171 -19.731 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.602 -17.197 -21.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.623 -14.699 -19.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.266 -15.261 -20.696 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.685 -15.075 -22.761 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.989 -14.434 -21.781 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.232 -13.159 -21.824 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.469 -12.735 -22.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.916 -11.204 -21.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.885 -12.455 -20.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.348 -12.167 -20.125 1.00 0.00 H new ATOM 342 N LYS A 21 -5.239 -18.488 -18.943 1.00 0.00 N ATOM 343 CA LYS A 21 -5.674 -19.835 -18.592 1.00 0.00 C ATOM 344 C LYS A 21 -6.864 -20.261 -19.445 1.00 0.00 C ATOM 345 O LYS A 21 -6.950 -21.410 -19.880 1.00 0.00 O ATOM 346 CB LYS A 21 -6.045 -19.903 -17.109 1.00 0.00 C ATOM 347 CG LYS A 21 -6.479 -21.285 -16.654 1.00 0.00 C ATOM 348 CD LYS A 21 -7.337 -21.216 -15.402 1.00 0.00 C ATOM 349 CE LYS A 21 -8.739 -20.714 -15.713 1.00 0.00 C ATOM 350 NZ LYS A 21 -9.510 -21.692 -16.529 1.00 0.00 N ATOM 0 H LYS A 21 -5.278 -17.819 -18.174 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.848 -20.519 -18.785 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.189 -19.586 -16.514 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.850 -19.195 -16.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.038 -21.773 -17.453 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.599 -21.898 -16.460 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.396 -22.204 -14.946 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.866 -20.556 -14.673 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.270 -20.520 -14.781 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.675 -19.766 -16.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.525 -21.473 -16.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.204 -21.634 -17.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.341 -22.653 -16.170 1.00 0.00 H new ATOM 364 N LYS A 22 -7.781 -19.329 -19.683 1.00 0.00 N ATOM 365 CA LYS A 22 -8.965 -19.607 -20.486 1.00 0.00 C ATOM 366 C LYS A 22 -8.577 -20.034 -21.898 1.00 0.00 C ATOM 367 O LYS A 22 -9.368 -20.656 -22.607 1.00 0.00 O ATOM 368 CB LYS A 22 -9.868 -18.372 -20.545 1.00 0.00 C ATOM 369 CG LYS A 22 -9.342 -17.279 -21.459 1.00 0.00 C ATOM 370 CD LYS A 22 -10.081 -15.968 -21.242 1.00 0.00 C ATOM 371 CE LYS A 22 -11.430 -15.967 -21.943 1.00 0.00 C ATOM 372 NZ LYS A 22 -11.970 -14.588 -22.105 1.00 0.00 N ATOM 0 H LYS A 22 -7.726 -18.373 -19.330 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.509 -20.425 -20.015 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.859 -18.673 -20.885 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.984 -17.969 -19.539 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.277 -17.132 -21.277 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.448 -17.590 -22.498 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.224 -15.802 -20.174 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.476 -15.142 -21.614 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.331 -16.436 -22.922 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.137 -16.569 -21.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.994 -14.593 -21.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.503 -13.951 -21.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.790 -14.256 -23.074 1.00 0.00 H new ATOM 386 N GLN A 23 -7.355 -19.698 -22.298 1.00 0.00 N ATOM 387 CA GLN A 23 -6.863 -20.049 -23.625 1.00 0.00 C ATOM 388 C GLN A 23 -6.598 -21.547 -23.729 1.00 0.00 C ATOM 389 O GLN A 23 -7.244 -22.248 -24.508 1.00 0.00 O ATOM 390 CB GLN A 23 -5.585 -19.270 -23.940 1.00 0.00 C ATOM 391 CG GLN A 23 -5.713 -17.773 -23.712 1.00 0.00 C ATOM 392 CD GLN A 23 -6.585 -17.096 -24.751 1.00 0.00 C ATOM 393 OE1 GLN A 23 -7.632 -17.619 -25.135 1.00 0.00 O ATOM 394 NE2 GLN A 23 -6.158 -15.927 -25.213 1.00 0.00 N ATOM 0 H GLN A 23 -6.688 -19.184 -21.723 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.631 -19.783 -24.352 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.773 -19.655 -23.323 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.307 -19.448 -24.979 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.131 -17.595 -22.721 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.721 -17.321 -23.726 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.284 -15.530 -24.867 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.704 -15.426 -25.914 1.00 0.00 H new ATOM 403 N GLU A 24 -5.644 -22.031 -22.940 1.00 0.00 N ATOM 404 CA GLU A 24 -5.294 -23.447 -22.945 1.00 0.00 C ATOM 405 C GLU A 24 -6.483 -24.303 -22.517 1.00 0.00 C ATOM 406 O GLU A 24 -6.856 -24.322 -21.345 1.00 0.00 O ATOM 407 CB GLU A 24 -4.106 -23.705 -22.017 1.00 0.00 C ATOM 408 CG GLU A 24 -2.836 -22.985 -22.440 1.00 0.00 C ATOM 409 CD GLU A 24 -2.752 -21.576 -21.885 1.00 0.00 C ATOM 410 OE1 GLU A 24 -3.058 -21.391 -20.689 1.00 0.00 O ATOM 411 OE2 GLU A 24 -2.380 -20.659 -22.647 1.00 0.00 O ATOM 0 H GLU A 24 -5.100 -21.464 -22.290 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.017 -23.723 -23.963 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.371 -23.394 -21.006 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.911 -24.777 -21.980 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.970 -23.556 -22.105 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.790 -22.946 -23.528 1.00 0.00 H new ATOM 418 N GLN A 25 -7.073 -25.008 -23.477 1.00 0.00 N ATOM 419 CA GLN A 25 -8.220 -25.865 -23.200 1.00 0.00 C ATOM 420 C GLN A 25 -7.861 -26.941 -22.181 1.00 0.00 C ATOM 421 O GLN A 25 -6.699 -27.312 -22.016 1.00 0.00 O ATOM 422 CB GLN A 25 -8.722 -26.514 -24.491 1.00 0.00 C ATOM 423 CG GLN A 25 -7.616 -27.132 -25.331 1.00 0.00 C ATOM 424 CD GLN A 25 -8.109 -28.274 -26.197 1.00 0.00 C ATOM 425 OE1 GLN A 25 -8.753 -28.057 -27.224 1.00 0.00 O ATOM 426 NE2 GLN A 25 -7.809 -29.501 -25.787 1.00 0.00 N ATOM 0 H GLN A 25 -6.776 -25.003 -24.453 1.00 0.00 H new ATOM 0 HA GLN A 25 -9.013 -25.245 -22.782 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -9.451 -27.285 -24.241 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.243 -25.764 -25.086 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.175 -26.364 -25.966 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.826 -27.495 -24.674 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.273 -29.635 -24.930 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.114 -30.309 -26.330 1.00 0.00 H new ATOM 435 N PRO A 26 -8.882 -27.456 -21.480 1.00 0.00 N ATOM 436 CA PRO A 26 -8.699 -28.498 -20.465 1.00 0.00 C ATOM 437 C PRO A 26 -8.313 -29.841 -21.075 1.00 0.00 C ATOM 438 O PRO A 26 -8.322 -30.005 -22.295 1.00 0.00 O ATOM 439 CB PRO A 26 -10.075 -28.589 -19.799 1.00 0.00 C ATOM 440 CG PRO A 26 -11.030 -28.109 -20.836 1.00 0.00 C ATOM 441 CD PRO A 26 -10.294 -27.062 -21.624 1.00 0.00 C ATOM 0 HA PRO A 26 -7.891 -28.257 -19.775 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -10.301 -29.611 -19.495 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.122 -27.972 -18.902 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.351 -28.928 -21.480 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.927 -27.693 -20.378 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.604 -27.054 -22.669 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -10.474 -26.062 -21.230 1.00 0.00 H new TER 449 PRO A 26