USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 ASP N :NH3+ -135:sc= 0.144 (180deg=0.00131) USER MOD Single : A 6 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.22) USER MOD Single : A 8 SER OG : rot 81:sc= 1.24 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-3.5!) USER MOD Single : A 14 HIS : no HE2:sc= -1.09 K(o=-1.1,f=-2.3) USER MOD Single : A 15 GLN : amide:sc= -2.16 X(o=-2.2,f=-2.4) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0219 USER MOD Single : A 27 ASN : amide:sc= 0.0168 X(o=0.017,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.931 14.658 -9.736 1.00 0.00 N ATOM 2 CA ASP A 1 -18.068 13.950 -8.747 1.00 0.00 C ATOM 3 C ASP A 1 -17.845 12.496 -9.190 1.00 0.00 C ATOM 4 O ASP A 1 -18.209 12.115 -10.287 1.00 0.00 O ATOM 5 CB ASP A 1 -18.748 13.970 -7.352 1.00 0.00 C ATOM 6 CG ASP A 1 -19.988 13.047 -7.357 1.00 0.00 C ATOM 7 OD1 ASP A 1 -21.010 13.521 -7.823 1.00 0.00 O ATOM 8 OD2 ASP A 1 -19.843 11.923 -6.899 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.529 15.595 -9.939 1.00 0.00 H new ATOM 0 H2 ASP A 1 -18.979 14.104 -10.615 1.00 0.00 H new ATOM 0 H3 ASP A 1 -19.888 14.769 -9.345 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.105 14.457 -8.689 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.042 13.641 -6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -19.043 14.988 -7.096 1.00 0.00 H new ATOM 15 N ALA A 2 -17.244 11.732 -8.311 1.00 0.00 N ATOM 16 CA ALA A 2 -16.974 10.298 -8.614 1.00 0.00 C ATOM 17 C ALA A 2 -18.185 9.521 -8.129 1.00 0.00 C ATOM 18 O ALA A 2 -18.363 9.332 -6.939 1.00 0.00 O ATOM 19 CB ALA A 2 -15.748 9.788 -7.861 1.00 0.00 C ATOM 0 H ALA A 2 -16.928 12.045 -7.393 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.790 10.176 -9.681 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.581 8.739 -8.106 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.874 10.372 -8.151 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.912 9.888 -6.788 1.00 0.00 H new ATOM 25 N GLU A 3 -18.989 9.097 -9.065 1.00 0.00 N ATOM 26 CA GLU A 3 -20.203 8.318 -8.696 1.00 0.00 C ATOM 27 C GLU A 3 -19.665 7.054 -8.024 1.00 0.00 C ATOM 28 O GLU A 3 -18.921 6.303 -8.626 1.00 0.00 O ATOM 29 CB GLU A 3 -20.986 7.992 -9.977 1.00 0.00 C ATOM 30 CG GLU A 3 -21.824 9.222 -10.406 1.00 0.00 C ATOM 31 CD GLU A 3 -20.901 10.434 -10.648 1.00 0.00 C ATOM 32 OE1 GLU A 3 -20.247 10.421 -11.679 1.00 0.00 O ATOM 33 OE2 GLU A 3 -20.898 11.301 -9.788 1.00 0.00 O ATOM 0 H GLU A 3 -18.858 9.255 -10.064 1.00 0.00 H new ATOM 0 HA GLU A 3 -20.883 8.851 -8.032 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.297 7.714 -10.774 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.640 7.136 -9.807 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.382 8.993 -11.314 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.556 9.461 -9.634 1.00 0.00 H new ATOM 40 N PHE A 4 -20.058 6.881 -6.791 1.00 0.00 N ATOM 41 CA PHE A 4 -19.623 5.699 -5.983 1.00 0.00 C ATOM 42 C PHE A 4 -20.467 4.466 -6.342 1.00 0.00 C ATOM 43 O PHE A 4 -21.068 3.824 -5.501 1.00 0.00 O ATOM 44 CB PHE A 4 -19.767 6.083 -4.487 1.00 0.00 C ATOM 45 CG PHE A 4 -19.124 7.467 -4.267 1.00 0.00 C ATOM 46 CD1 PHE A 4 -17.755 7.591 -4.108 1.00 0.00 C ATOM 47 CD2 PHE A 4 -19.908 8.609 -4.233 1.00 0.00 C ATOM 48 CE1 PHE A 4 -17.182 8.832 -3.920 1.00 0.00 C ATOM 49 CE2 PHE A 4 -19.334 9.850 -4.045 1.00 0.00 C ATOM 50 CZ PHE A 4 -17.970 9.961 -3.889 1.00 0.00 C ATOM 0 H PHE A 4 -20.677 7.523 -6.296 1.00 0.00 H new ATOM 0 HA PHE A 4 -18.586 5.438 -6.195 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -20.819 6.106 -4.202 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -19.282 5.337 -3.857 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -17.131 6.710 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -20.978 8.527 -4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.113 8.918 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.954 10.734 -4.020 1.00 0.00 H new ATOM 0 HZ PHE A 4 -17.519 10.932 -3.743 1.00 0.00 H new ATOM 60 N ARG A 5 -20.463 4.188 -7.620 1.00 0.00 N ATOM 61 CA ARG A 5 -21.211 3.036 -8.196 1.00 0.00 C ATOM 62 C ARG A 5 -20.220 1.894 -8.461 1.00 0.00 C ATOM 63 O ARG A 5 -20.182 1.317 -9.531 1.00 0.00 O ATOM 64 CB ARG A 5 -21.912 3.507 -9.512 1.00 0.00 C ATOM 65 CG ARG A 5 -20.907 4.169 -10.496 1.00 0.00 C ATOM 66 CD ARG A 5 -21.654 4.680 -11.746 1.00 0.00 C ATOM 67 NE ARG A 5 -20.932 5.889 -12.251 1.00 0.00 N ATOM 68 CZ ARG A 5 -21.506 6.765 -13.039 1.00 0.00 C ATOM 69 NH1 ARG A 5 -22.746 6.609 -13.421 1.00 0.00 N ATOM 70 NH2 ARG A 5 -20.802 7.793 -13.427 1.00 0.00 N ATOM 0 H ARG A 5 -19.951 4.735 -8.312 1.00 0.00 H new ATOM 0 HA ARG A 5 -21.976 2.674 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -22.387 2.654 -9.997 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -22.703 4.216 -9.269 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -20.395 4.996 -10.004 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -20.143 3.449 -10.788 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.687 3.907 -12.514 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -22.686 4.928 -11.499 1.00 0.00 H new ATOM 0 HE ARG A 5 -19.962 6.036 -11.973 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -23.279 5.798 -13.106 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -23.181 7.298 -14.034 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.836 7.896 -13.117 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -21.218 8.494 -14.041 1.00 0.00 H new ATOM 84 N HIS A 6 -19.440 1.608 -7.445 1.00 0.00 N ATOM 85 CA HIS A 6 -18.406 0.520 -7.515 1.00 0.00 C ATOM 86 C HIS A 6 -17.372 0.821 -8.619 1.00 0.00 C ATOM 87 O HIS A 6 -16.657 -0.059 -9.059 1.00 0.00 O ATOM 88 CB HIS A 6 -19.101 -0.849 -7.802 1.00 0.00 C ATOM 89 CG HIS A 6 -20.455 -0.918 -7.083 1.00 0.00 C ATOM 90 ND1 HIS A 6 -20.622 -0.887 -5.803 1.00 0.00 N ATOM 91 CD2 HIS A 6 -21.738 -1.019 -7.594 1.00 0.00 C ATOM 92 CE1 HIS A 6 -21.885 -0.960 -5.526 1.00 0.00 C ATOM 93 NE2 HIS A 6 -22.616 -1.044 -6.610 1.00 0.00 N ATOM 0 H HIS A 6 -19.476 2.093 -6.549 1.00 0.00 H new ATOM 0 HA HIS A 6 -17.887 0.472 -6.558 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.244 -0.974 -8.875 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -18.462 -1.666 -7.468 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.984 -1.070 -8.644 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.287 -0.953 -4.524 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.631 -1.113 -6.678 1.00 0.00 H new ATOM 101 N ASP A 7 -17.338 2.070 -9.024 1.00 0.00 N ATOM 102 CA ASP A 7 -16.407 2.557 -10.086 1.00 0.00 C ATOM 103 C ASP A 7 -16.690 1.771 -11.370 1.00 0.00 C ATOM 104 O ASP A 7 -15.819 1.146 -11.943 1.00 0.00 O ATOM 105 CB ASP A 7 -14.923 2.358 -9.614 1.00 0.00 C ATOM 106 CG ASP A 7 -13.902 3.064 -10.545 1.00 0.00 C ATOM 107 OD1 ASP A 7 -14.316 3.685 -11.513 1.00 0.00 O ATOM 108 OD2 ASP A 7 -12.732 2.936 -10.227 1.00 0.00 O ATOM 0 H ASP A 7 -17.944 2.797 -8.644 1.00 0.00 H new ATOM 0 HA ASP A 7 -16.558 3.620 -10.277 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.813 2.744 -8.601 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.698 1.292 -9.575 1.00 0.00 H new ATOM 113 N SER A 8 -17.935 1.845 -11.769 1.00 0.00 N ATOM 114 CA SER A 8 -18.403 1.143 -13.000 1.00 0.00 C ATOM 115 C SER A 8 -18.050 1.969 -14.252 1.00 0.00 C ATOM 116 O SER A 8 -18.897 2.336 -15.045 1.00 0.00 O ATOM 117 CB SER A 8 -19.928 0.937 -12.879 1.00 0.00 C ATOM 118 OG SER A 8 -20.057 -0.071 -11.888 1.00 0.00 O ATOM 0 H SER A 8 -18.660 2.373 -11.283 1.00 0.00 H new ATOM 0 HA SER A 8 -17.910 0.176 -13.100 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.433 1.856 -12.583 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.366 0.624 -13.827 1.00 0.00 H new ATOM 0 HG SER A 8 -19.979 0.333 -10.999 1.00 0.00 H new ATOM 124 N GLY A 9 -16.776 2.231 -14.372 1.00 0.00 N ATOM 125 CA GLY A 9 -16.226 3.017 -15.516 1.00 0.00 C ATOM 126 C GLY A 9 -14.701 3.130 -15.416 1.00 0.00 C ATOM 127 O GLY A 9 -14.078 3.703 -16.289 1.00 0.00 O ATOM 0 H GLY A 9 -16.071 1.922 -13.702 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.499 2.538 -16.456 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.669 4.013 -15.525 1.00 0.00 H new ATOM 131 N TYR A 10 -14.143 2.586 -14.360 1.00 0.00 N ATOM 132 CA TYR A 10 -12.665 2.636 -14.158 1.00 0.00 C ATOM 133 C TYR A 10 -12.252 1.672 -13.039 1.00 0.00 C ATOM 134 O TYR A 10 -13.077 0.996 -12.454 1.00 0.00 O ATOM 135 CB TYR A 10 -12.252 4.089 -13.786 1.00 0.00 C ATOM 136 CG TYR A 10 -10.939 4.444 -14.494 1.00 0.00 C ATOM 137 CD1 TYR A 10 -10.940 4.814 -15.825 1.00 0.00 C ATOM 138 CD2 TYR A 10 -9.739 4.397 -13.812 1.00 0.00 C ATOM 139 CE1 TYR A 10 -9.762 5.130 -16.463 1.00 0.00 C ATOM 140 CE2 TYR A 10 -8.560 4.715 -14.452 1.00 0.00 C ATOM 141 CZ TYR A 10 -8.563 5.083 -15.782 1.00 0.00 C ATOM 142 OH TYR A 10 -7.383 5.401 -16.420 1.00 0.00 O ATOM 0 H TYR A 10 -14.658 2.105 -13.623 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.162 2.336 -15.078 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.036 4.788 -14.079 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.131 4.179 -12.706 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.872 4.856 -16.369 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.724 4.109 -12.771 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.776 5.417 -17.504 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.627 4.676 -13.909 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.637 5.316 -15.790 1.00 0.00 H new ATOM 152 N GLU A 11 -10.969 1.648 -12.787 1.00 0.00 N ATOM 153 CA GLU A 11 -10.385 0.774 -11.729 1.00 0.00 C ATOM 154 C GLU A 11 -8.919 1.166 -11.572 1.00 0.00 C ATOM 155 O GLU A 11 -8.065 0.775 -12.346 1.00 0.00 O ATOM 156 CB GLU A 11 -10.485 -0.718 -12.142 1.00 0.00 C ATOM 157 CG GLU A 11 -9.911 -1.598 -11.000 1.00 0.00 C ATOM 158 CD GLU A 11 -9.428 -2.942 -11.571 1.00 0.00 C ATOM 159 OE1 GLU A 11 -8.339 -2.936 -12.122 1.00 0.00 O ATOM 160 OE2 GLU A 11 -10.170 -3.899 -11.421 1.00 0.00 O ATOM 0 H GLU A 11 -10.283 2.215 -13.286 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.927 0.902 -10.792 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.523 -0.986 -12.338 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.932 -0.891 -13.065 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.085 -1.082 -10.511 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.674 -1.768 -10.241 1.00 0.00 H new ATOM 167 N VAL A 12 -8.690 1.944 -10.551 1.00 0.00 N ATOM 168 CA VAL A 12 -7.318 2.425 -10.241 1.00 0.00 C ATOM 169 C VAL A 12 -6.473 1.260 -9.703 1.00 0.00 C ATOM 170 O VAL A 12 -5.267 1.236 -9.870 1.00 0.00 O ATOM 171 CB VAL A 12 -7.459 3.554 -9.217 1.00 0.00 C ATOM 172 CG1 VAL A 12 -6.081 3.989 -8.661 1.00 0.00 C ATOM 173 CG2 VAL A 12 -8.149 4.767 -9.886 1.00 0.00 C ATOM 0 H VAL A 12 -9.410 2.272 -9.908 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.809 2.802 -11.128 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.060 3.187 -8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.218 4.792 -7.937 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.600 3.140 -8.175 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.453 4.342 -9.479 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.251 5.573 -9.160 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.546 5.110 -10.727 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.136 4.473 -10.243 1.00 0.00 H new ATOM 183 N HIS A 13 -7.152 0.334 -9.068 1.00 0.00 N ATOM 184 CA HIS A 13 -6.505 -0.885 -8.472 1.00 0.00 C ATOM 185 C HIS A 13 -5.204 -0.558 -7.711 1.00 0.00 C ATOM 186 O HIS A 13 -4.329 -1.394 -7.589 1.00 0.00 O ATOM 187 CB HIS A 13 -6.230 -1.883 -9.630 1.00 0.00 C ATOM 188 CG HIS A 13 -6.727 -3.275 -9.238 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.969 -3.615 -9.129 1.00 0.00 N ATOM 190 CD2 HIS A 13 -6.030 -4.429 -8.925 1.00 0.00 C ATOM 191 CE1 HIS A 13 -8.054 -4.859 -8.783 1.00 0.00 C ATOM 192 NE2 HIS A 13 -6.871 -5.406 -8.645 1.00 0.00 N ATOM 0 H HIS A 13 -8.162 0.373 -8.933 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.178 -1.319 -7.732 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.732 -1.549 -10.538 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.163 -1.916 -9.850 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.954 -4.517 -8.912 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.986 -5.382 -8.627 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.651 -6.367 -8.382 1.00 0.00 H new ATOM 200 N HIS A 14 -5.145 0.662 -7.226 1.00 0.00 N ATOM 201 CA HIS A 14 -3.976 1.203 -6.458 1.00 0.00 C ATOM 202 C HIS A 14 -2.632 0.702 -6.985 1.00 0.00 C ATOM 203 O HIS A 14 -1.722 0.353 -6.259 1.00 0.00 O ATOM 204 CB HIS A 14 -4.160 0.829 -4.952 1.00 0.00 C ATOM 205 CG HIS A 14 -4.265 -0.690 -4.770 1.00 0.00 C ATOM 206 ND1 HIS A 14 -3.267 -1.511 -4.774 1.00 0.00 N ATOM 207 CD2 HIS A 14 -5.372 -1.499 -4.576 1.00 0.00 C ATOM 208 CE1 HIS A 14 -3.696 -2.720 -4.600 1.00 0.00 C ATOM 209 NE2 HIS A 14 -4.998 -2.759 -4.472 1.00 0.00 N ATOM 0 H HIS A 14 -5.901 1.338 -7.339 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.955 2.286 -6.583 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.318 1.210 -4.374 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -5.058 1.308 -4.562 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -2.289 -1.247 -4.896 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.392 -1.149 -4.518 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.057 -3.590 -4.565 1.00 0.00 H new ATOM 217 N GLN A 15 -2.571 0.702 -8.288 1.00 0.00 N ATOM 218 CA GLN A 15 -1.355 0.250 -9.012 1.00 0.00 C ATOM 219 C GLN A 15 -0.139 1.169 -8.894 1.00 0.00 C ATOM 220 O GLN A 15 0.822 1.027 -9.617 1.00 0.00 O ATOM 221 CB GLN A 15 -1.784 0.064 -10.476 1.00 0.00 C ATOM 222 CG GLN A 15 -2.132 1.421 -11.160 1.00 0.00 C ATOM 223 CD GLN A 15 -0.857 2.150 -11.619 1.00 0.00 C ATOM 224 OE1 GLN A 15 -0.585 3.263 -11.216 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.048 1.558 -12.455 1.00 0.00 N ATOM 0 H GLN A 15 -3.334 1.005 -8.894 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.999 -0.673 -8.555 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.983 -0.426 -11.029 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.650 -0.596 -10.519 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.783 1.244 -12.017 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.685 2.052 -10.464 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.266 0.623 -12.800 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.802 2.030 -12.763 1.00 0.00 H new ATOM 234 N PHE A 16 -0.200 2.086 -7.975 1.00 0.00 N ATOM 235 CA PHE A 16 0.937 3.047 -7.773 1.00 0.00 C ATOM 236 C PHE A 16 2.246 2.308 -7.476 1.00 0.00 C ATOM 237 O PHE A 16 3.318 2.711 -7.886 1.00 0.00 O ATOM 238 CB PHE A 16 0.653 3.987 -6.587 1.00 0.00 C ATOM 239 CG PHE A 16 -0.851 4.233 -6.382 1.00 0.00 C ATOM 240 CD1 PHE A 16 -1.605 4.832 -7.373 1.00 0.00 C ATOM 241 CD2 PHE A 16 -1.467 3.863 -5.198 1.00 0.00 C ATOM 242 CE1 PHE A 16 -2.952 5.060 -7.188 1.00 0.00 C ATOM 243 CE2 PHE A 16 -2.815 4.091 -5.013 1.00 0.00 C ATOM 244 CZ PHE A 16 -3.558 4.690 -6.008 1.00 0.00 C ATOM 0 H PHE A 16 -0.991 2.220 -7.345 1.00 0.00 H new ATOM 0 HA PHE A 16 1.034 3.617 -8.697 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.076 3.559 -5.678 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.155 4.940 -6.754 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.135 5.124 -8.300 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.889 3.394 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -3.532 5.529 -7.969 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.289 3.800 -4.087 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.613 4.869 -5.862 1.00 0.00 H new ATOM 254 N LEU A 17 2.093 1.225 -6.765 1.00 0.00 N ATOM 255 CA LEU A 17 3.246 0.376 -6.370 1.00 0.00 C ATOM 256 C LEU A 17 3.841 -0.254 -7.614 1.00 0.00 C ATOM 257 O LEU A 17 5.040 -0.390 -7.749 1.00 0.00 O ATOM 258 CB LEU A 17 2.734 -0.689 -5.391 1.00 0.00 C ATOM 259 CG LEU A 17 2.101 0.033 -4.157 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.560 0.137 -4.306 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.440 -0.741 -2.869 1.00 0.00 C ATOM 0 H LEU A 17 1.190 0.886 -6.434 1.00 0.00 H new ATOM 0 HA LEU A 17 4.026 0.961 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.995 -1.326 -5.877 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.552 -1.335 -5.073 1.00 0.00 H new ATOM 0 HG LEU A 17 2.514 1.040 -4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.144 0.643 -3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.319 0.704 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.134 -0.863 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.997 -0.234 -2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.042 -1.753 -2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.522 -0.784 -2.745 1.00 0.00 H new ATOM 273 N VAL A 18 2.963 -0.620 -8.504 1.00 0.00 N ATOM 274 CA VAL A 18 3.416 -1.250 -9.772 1.00 0.00 C ATOM 275 C VAL A 18 4.099 -0.172 -10.608 1.00 0.00 C ATOM 276 O VAL A 18 5.154 -0.391 -11.170 1.00 0.00 O ATOM 277 CB VAL A 18 2.178 -1.839 -10.483 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.591 -2.544 -11.794 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.571 -2.879 -9.529 1.00 0.00 C ATOM 0 H VAL A 18 1.953 -0.510 -8.408 1.00 0.00 H new ATOM 0 HA VAL A 18 4.127 -2.059 -9.604 1.00 0.00 H new ATOM 0 HB VAL A 18 1.469 -1.048 -10.728 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.706 -2.953 -12.282 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.072 -1.825 -12.458 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.287 -3.352 -11.569 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.689 -3.325 -9.990 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.306 -3.657 -9.324 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.286 -2.394 -8.595 1.00 0.00 H new ATOM 289 N PHE A 19 3.469 0.971 -10.647 1.00 0.00 N ATOM 290 CA PHE A 19 4.006 2.133 -11.420 1.00 0.00 C ATOM 291 C PHE A 19 5.469 2.359 -11.018 1.00 0.00 C ATOM 292 O PHE A 19 6.296 2.744 -11.823 1.00 0.00 O ATOM 293 CB PHE A 19 3.157 3.376 -11.100 1.00 0.00 C ATOM 294 CG PHE A 19 3.434 4.454 -12.156 1.00 0.00 C ATOM 295 CD1 PHE A 19 2.693 4.498 -13.323 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.431 5.392 -11.955 1.00 0.00 C ATOM 297 CE1 PHE A 19 2.945 5.465 -14.274 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.683 6.359 -12.906 1.00 0.00 C ATOM 299 CZ PHE A 19 3.940 6.396 -14.066 1.00 0.00 C ATOM 0 H PHE A 19 2.588 1.154 -10.167 1.00 0.00 H new ATOM 0 HA PHE A 19 3.959 1.940 -12.492 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.098 3.118 -11.094 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.399 3.752 -10.106 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.912 3.771 -13.491 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.016 5.367 -11.047 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.362 5.493 -15.183 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.463 7.088 -12.741 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.137 7.153 -14.811 1.00 0.00 H new ATOM 309 N PHE A 20 5.717 2.098 -9.760 1.00 0.00 N ATOM 310 CA PHE A 20 7.075 2.252 -9.187 1.00 0.00 C ATOM 311 C PHE A 20 7.909 1.067 -9.660 1.00 0.00 C ATOM 312 O PHE A 20 8.982 1.252 -10.188 1.00 0.00 O ATOM 313 CB PHE A 20 6.981 2.265 -7.643 1.00 0.00 C ATOM 314 CG PHE A 20 6.890 3.709 -7.121 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.889 4.629 -7.393 1.00 0.00 C ATOM 316 CD2 PHE A 20 5.798 4.105 -6.370 1.00 0.00 C ATOM 317 CE1 PHE A 20 7.796 5.922 -6.920 1.00 0.00 C ATOM 318 CE2 PHE A 20 5.705 5.398 -5.898 1.00 0.00 C ATOM 319 CZ PHE A 20 6.703 6.308 -6.173 1.00 0.00 C ATOM 0 H PHE A 20 5.013 1.777 -9.095 1.00 0.00 H new ATOM 0 HA PHE A 20 7.535 3.186 -9.509 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.106 1.700 -7.321 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.854 1.772 -7.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.746 4.332 -7.979 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.012 3.397 -6.152 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.580 6.633 -7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.849 5.698 -5.312 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.629 7.320 -5.804 1.00 0.00 H new ATOM 329 N ALA A 21 7.380 -0.114 -9.468 1.00 0.00 N ATOM 330 CA ALA A 21 8.076 -1.377 -9.870 1.00 0.00 C ATOM 331 C ALA A 21 8.747 -1.286 -11.245 1.00 0.00 C ATOM 332 O ALA A 21 9.901 -1.636 -11.386 1.00 0.00 O ATOM 333 CB ALA A 21 7.040 -2.509 -9.861 1.00 0.00 C ATOM 0 H ALA A 21 6.467 -0.261 -9.037 1.00 0.00 H new ATOM 0 HA ALA A 21 8.879 -1.566 -9.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.520 -3.444 -10.151 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.621 -2.611 -8.860 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.242 -2.277 -10.566 1.00 0.00 H new ATOM 339 N GLU A 22 7.983 -0.798 -12.186 1.00 0.00 N ATOM 340 CA GLU A 22 8.450 -0.630 -13.606 1.00 0.00 C ATOM 341 C GLU A 22 9.786 0.119 -13.752 1.00 0.00 C ATOM 342 O GLU A 22 10.450 0.003 -14.765 1.00 0.00 O ATOM 343 CB GLU A 22 7.372 0.138 -14.402 1.00 0.00 C ATOM 344 CG GLU A 22 6.345 -0.841 -15.001 1.00 0.00 C ATOM 345 CD GLU A 22 5.287 -1.178 -13.942 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.346 -0.405 -13.853 1.00 0.00 O ATOM 347 OE2 GLU A 22 5.482 -2.187 -13.283 1.00 0.00 O ATOM 0 H GLU A 22 7.021 -0.497 -12.029 1.00 0.00 H new ATOM 0 HA GLU A 22 8.612 -1.637 -13.991 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.867 0.850 -13.749 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.842 0.715 -15.199 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.871 -0.398 -15.877 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.844 -1.751 -15.335 1.00 0.00 H new ATOM 354 N ASP A 23 10.132 0.859 -12.734 1.00 0.00 N ATOM 355 CA ASP A 23 11.389 1.650 -12.717 1.00 0.00 C ATOM 356 C ASP A 23 11.989 1.694 -11.297 1.00 0.00 C ATOM 357 O ASP A 23 12.602 2.669 -10.907 1.00 0.00 O ATOM 358 CB ASP A 23 11.023 3.048 -13.237 1.00 0.00 C ATOM 359 CG ASP A 23 12.281 3.780 -13.735 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.711 3.436 -14.824 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.742 4.640 -13.002 1.00 0.00 O ATOM 0 H ASP A 23 9.573 0.948 -11.886 1.00 0.00 H new ATOM 0 HA ASP A 23 12.157 1.201 -13.347 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.299 2.964 -14.047 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.548 3.625 -12.444 1.00 0.00 H new ATOM 366 N VAL A 24 11.789 0.624 -10.566 1.00 0.00 N ATOM 367 CA VAL A 24 12.311 0.519 -9.164 1.00 0.00 C ATOM 368 C VAL A 24 12.927 -0.874 -8.955 1.00 0.00 C ATOM 369 O VAL A 24 13.881 -1.018 -8.216 1.00 0.00 O ATOM 370 CB VAL A 24 11.136 0.761 -8.182 1.00 0.00 C ATOM 371 CG1 VAL A 24 11.486 0.355 -6.733 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.745 2.261 -8.174 1.00 0.00 C ATOM 0 H VAL A 24 11.276 -0.197 -10.887 1.00 0.00 H new ATOM 0 HA VAL A 24 13.085 1.265 -8.982 1.00 0.00 H new ATOM 0 HB VAL A 24 10.310 0.142 -8.531 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.630 0.544 -6.085 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.737 -0.705 -6.703 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.339 0.939 -6.387 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.919 2.418 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.601 2.858 -7.860 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.440 2.563 -9.176 1.00 0.00 H new ATOM 382 N GLY A 25 12.365 -1.858 -9.615 1.00 0.00 N ATOM 383 CA GLY A 25 12.878 -3.256 -9.488 1.00 0.00 C ATOM 384 C GLY A 25 12.561 -3.809 -8.093 1.00 0.00 C ATOM 385 O GLY A 25 11.419 -3.815 -7.678 1.00 0.00 O ATOM 0 H GLY A 25 11.567 -1.750 -10.241 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.424 -3.889 -10.250 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.954 -3.274 -9.659 1.00 0.00 H new ATOM 389 N SER A 26 13.591 -4.253 -7.417 1.00 0.00 N ATOM 390 CA SER A 26 13.440 -4.821 -6.043 1.00 0.00 C ATOM 391 C SER A 26 14.815 -4.958 -5.384 1.00 0.00 C ATOM 392 O SER A 26 14.986 -4.651 -4.220 1.00 0.00 O ATOM 393 CB SER A 26 12.758 -6.212 -6.126 1.00 0.00 C ATOM 394 OG SER A 26 13.470 -6.937 -7.122 1.00 0.00 O ATOM 0 H SER A 26 14.549 -4.245 -7.767 1.00 0.00 H new ATOM 0 HA SER A 26 12.822 -4.152 -5.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.799 -6.725 -5.165 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.705 -6.116 -6.391 1.00 0.00 H new ATOM 0 HG SER A 26 13.081 -7.831 -7.217 1.00 0.00 H new ATOM 400 N ASN A 27 15.750 -5.420 -6.174 1.00 0.00 N ATOM 401 CA ASN A 27 17.153 -5.618 -5.699 1.00 0.00 C ATOM 402 C ASN A 27 17.956 -4.322 -5.867 1.00 0.00 C ATOM 403 O ASN A 27 18.768 -3.988 -5.027 1.00 0.00 O ATOM 404 CB ASN A 27 17.792 -6.751 -6.521 1.00 0.00 C ATOM 405 CG ASN A 27 19.186 -7.070 -5.966 1.00 0.00 C ATOM 406 OD1 ASN A 27 19.358 -7.949 -5.146 1.00 0.00 O ATOM 407 ND2 ASN A 27 20.208 -6.376 -6.389 1.00 0.00 N ATOM 0 H ASN A 27 15.596 -5.674 -7.150 1.00 0.00 H new ATOM 0 HA ASN A 27 17.153 -5.883 -4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 27 17.163 -7.640 -6.483 1.00 0.00 H new ATOM 0 HB3 ASN A 27 17.865 -6.457 -7.568 1.00 0.00 H new ATOM 0 HD21 ASN A 27 21.142 -6.574 -6.031 1.00 0.00 H new ATOM 0 HD22 ASN A 27 20.072 -5.636 -7.078 1.00 0.00 H new ATOM 414 N LYS A 28 17.684 -3.653 -6.962 1.00 0.00 N ATOM 415 CA LYS A 28 18.346 -2.356 -7.338 1.00 0.00 C ATOM 416 C LYS A 28 19.864 -2.488 -7.608 1.00 0.00 C ATOM 417 O LYS A 28 20.436 -3.494 -7.217 1.00 0.00 O ATOM 418 CB LYS A 28 18.118 -1.297 -6.203 1.00 0.00 C ATOM 419 CG LYS A 28 16.664 -0.765 -6.237 1.00 0.00 C ATOM 420 CD LYS A 28 15.677 -1.855 -5.755 1.00 0.00 C ATOM 421 CE LYS A 28 14.390 -1.207 -5.209 1.00 0.00 C ATOM 422 NZ LYS A 28 14.489 -1.035 -3.732 1.00 0.00 N ATOM 423 OXT LYS A 28 20.379 -1.557 -8.204 1.00 0.00 O ATOM 0 H LYS A 28 16.996 -3.968 -7.645 1.00 0.00 H new ATOM 0 HA LYS A 28 17.884 -2.037 -8.272 1.00 0.00 H new ATOM 0 HB2 LYS A 28 18.324 -1.747 -5.232 1.00 0.00 H new ATOM 0 HB3 LYS A 28 18.817 -0.469 -6.325 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.578 0.118 -5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.407 -0.456 -7.250 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.433 -2.525 -6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.145 -2.461 -4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.230 -0.240 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.529 -1.829 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.616 -0.597 -3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.620 -1.964 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.300 -0.424 -3.507 1.00 0.00 H new TER 437 LYS A 28