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+ -121:sc= 0.273 (180deg=-0.502) USER MOD Single : A 6 HIS : no HD1:sc= -0.318 K(o=-0.32,f=-1.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2.96 K(o=-3,f=-9.5!) USER MOD Single : A 14 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2.5) USER MOD Single : A 15 GLN : amide:sc= -1.7 X(o=-1.7,f=-1.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0403 X(o=-0.04,f=-0.04) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0.436 (180deg=0.249) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.404 -11.048 -2.222 1.00 0.00 N ATOM 2 CA ASP A 1 -19.109 -10.745 -3.500 1.00 0.00 C ATOM 3 C ASP A 1 -19.179 -9.227 -3.697 1.00 0.00 C ATOM 4 O ASP A 1 -19.588 -8.507 -2.807 1.00 0.00 O ATOM 5 CB ASP A 1 -20.539 -11.315 -3.468 1.00 0.00 C ATOM 6 CG ASP A 1 -20.464 -12.843 -3.311 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.445 -13.272 -2.168 1.00 0.00 O ATOM 8 OD2 ASP A 1 -20.431 -13.495 -4.342 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.566 -11.632 -2.418 1.00 0.00 H new ATOM 0 H2 ASP A 1 -18.109 -10.159 -1.769 1.00 0.00 H new ATOM 0 H3 ASP A 1 -19.045 -11.564 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.559 -11.203 -4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -21.100 -10.878 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -21.068 -11.056 -4.385 1.00 0.00 H new ATOM 15 N ALA A 2 -18.772 -8.798 -4.868 1.00 0.00 N ATOM 16 CA ALA A 2 -18.770 -7.345 -5.233 1.00 0.00 C ATOM 17 C ALA A 2 -17.954 -6.526 -4.218 1.00 0.00 C ATOM 18 O ALA A 2 -18.488 -5.787 -3.411 1.00 0.00 O ATOM 19 CB ALA A 2 -20.238 -6.846 -5.292 1.00 0.00 C ATOM 0 H ALA A 2 -18.431 -9.413 -5.607 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.300 -7.214 -6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.253 -5.789 -5.557 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.786 -7.416 -6.042 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.708 -6.983 -4.318 1.00 0.00 H new ATOM 25 N GLU A 3 -16.659 -6.696 -4.304 1.00 0.00 N ATOM 26 CA GLU A 3 -15.707 -5.981 -3.395 1.00 0.00 C ATOM 27 C GLU A 3 -15.381 -4.588 -3.964 1.00 0.00 C ATOM 28 O GLU A 3 -14.244 -4.158 -4.009 1.00 0.00 O ATOM 29 CB GLU A 3 -14.439 -6.873 -3.265 1.00 0.00 C ATOM 30 CG GLU A 3 -14.666 -8.013 -2.232 1.00 0.00 C ATOM 31 CD GLU A 3 -16.019 -8.720 -2.460 1.00 0.00 C ATOM 32 OE1 GLU A 3 -16.076 -9.517 -3.382 1.00 0.00 O ATOM 33 OE2 GLU A 3 -16.922 -8.418 -1.697 1.00 0.00 O ATOM 0 H GLU A 3 -16.210 -7.314 -4.981 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.140 -5.820 -2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.189 -7.301 -4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.590 -6.262 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.857 -8.740 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.634 -7.603 -1.223 1.00 0.00 H new ATOM 40 N PHE A 4 -16.431 -3.931 -4.381 1.00 0.00 N ATOM 41 CA PHE A 4 -16.344 -2.558 -4.971 1.00 0.00 C ATOM 42 C PHE A 4 -17.743 -1.939 -5.024 1.00 0.00 C ATOM 43 O PHE A 4 -17.993 -0.986 -5.738 1.00 0.00 O ATOM 44 CB PHE A 4 -15.735 -2.662 -6.400 1.00 0.00 C ATOM 45 CG PHE A 4 -16.367 -3.852 -7.150 1.00 0.00 C ATOM 46 CD1 PHE A 4 -17.591 -3.719 -7.781 1.00 0.00 C ATOM 47 CD2 PHE A 4 -15.718 -5.074 -7.197 1.00 0.00 C ATOM 48 CE1 PHE A 4 -18.154 -4.788 -8.446 1.00 0.00 C ATOM 49 CE2 PHE A 4 -16.280 -6.142 -7.861 1.00 0.00 C ATOM 50 CZ PHE A 4 -17.500 -6.000 -8.487 1.00 0.00 C ATOM 0 H PHE A 4 -17.380 -4.302 -4.336 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.706 -1.921 -4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.913 -1.738 -6.950 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.655 -2.792 -6.337 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -18.109 -2.772 -7.753 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.762 -5.191 -6.708 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -19.110 -4.675 -8.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.765 -7.091 -7.891 1.00 0.00 H new ATOM 0 HZ PHE A 4 -17.942 -6.836 -9.008 1.00 0.00 H new ATOM 60 N ARG A 5 -18.611 -2.522 -4.239 1.00 0.00 N ATOM 61 CA ARG A 5 -20.021 -2.063 -4.152 1.00 0.00 C ATOM 62 C ARG A 5 -20.082 -0.865 -3.196 1.00 0.00 C ATOM 63 O ARG A 5 -20.455 -0.986 -2.044 1.00 0.00 O ATOM 64 CB ARG A 5 -20.881 -3.247 -3.644 1.00 0.00 C ATOM 65 CG ARG A 5 -22.374 -2.830 -3.608 1.00 0.00 C ATOM 66 CD ARG A 5 -23.267 -4.039 -3.944 1.00 0.00 C ATOM 67 NE ARG A 5 -24.683 -3.568 -4.071 1.00 0.00 N ATOM 68 CZ ARG A 5 -25.104 -2.908 -5.124 1.00 0.00 C ATOM 69 NH1 ARG A 5 -24.293 -2.635 -6.111 1.00 0.00 N ATOM 70 NH2 ARG A 5 -26.354 -2.536 -5.152 1.00 0.00 N ATOM 0 H ARG A 5 -18.391 -3.318 -3.640 1.00 0.00 H new ATOM 0 HA ARG A 5 -20.406 -1.746 -5.121 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -20.750 -4.110 -4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -20.553 -3.547 -2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -22.628 -2.443 -2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -22.553 -2.026 -4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -22.939 -4.505 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -23.189 -4.795 -3.163 1.00 0.00 H new ATOM 0 HE ARG A 5 -25.340 -3.766 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -23.319 -2.936 -6.069 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -24.634 -2.121 -6.924 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -26.970 -2.760 -4.371 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -26.715 -2.021 -5.955 1.00 0.00 H new ATOM 84 N HIS A 6 -19.695 0.263 -3.737 1.00 0.00 N ATOM 85 CA HIS A 6 -19.677 1.557 -2.981 1.00 0.00 C ATOM 86 C HIS A 6 -18.628 1.468 -1.862 1.00 0.00 C ATOM 87 O HIS A 6 -18.939 1.306 -0.697 1.00 0.00 O ATOM 88 CB HIS A 6 -21.094 1.845 -2.381 1.00 0.00 C ATOM 89 CG HIS A 6 -22.176 1.548 -3.426 1.00 0.00 C ATOM 90 ND1 HIS A 6 -22.905 0.481 -3.453 1.00 0.00 N ATOM 91 CD2 HIS A 6 -22.609 2.286 -4.512 1.00 0.00 C ATOM 92 CE1 HIS A 6 -23.719 0.535 -4.457 1.00 0.00 C ATOM 93 NE2 HIS A 6 -23.570 1.642 -5.145 1.00 0.00 N ATOM 0 H HIS A 6 -19.380 0.344 -4.704 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.417 2.374 -3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.254 1.231 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.159 2.886 -2.064 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.217 3.250 -4.800 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.434 -0.237 -4.699 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.080 1.937 -5.978 1.00 0.00 H new ATOM 101 N ASP A 7 -17.396 1.581 -2.285 1.00 0.00 N ATOM 102 CA ASP A 7 -16.227 1.523 -1.358 1.00 0.00 C ATOM 103 C ASP A 7 -15.972 2.890 -0.698 1.00 0.00 C ATOM 104 O ASP A 7 -14.852 3.237 -0.376 1.00 0.00 O ATOM 105 CB ASP A 7 -14.999 1.058 -2.183 1.00 0.00 C ATOM 106 CG ASP A 7 -14.556 2.169 -3.159 1.00 0.00 C ATOM 107 OD1 ASP A 7 -15.276 2.377 -4.121 1.00 0.00 O ATOM 108 OD2 ASP A 7 -13.520 2.750 -2.883 1.00 0.00 O ATOM 0 H ASP A 7 -17.145 1.715 -3.264 1.00 0.00 H new ATOM 0 HA ASP A 7 -16.422 0.821 -0.547 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.177 0.804 -1.513 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.247 0.154 -2.739 1.00 0.00 H new ATOM 113 N SER A 8 -17.046 3.617 -0.522 1.00 0.00 N ATOM 114 CA SER A 8 -17.015 4.980 0.100 1.00 0.00 C ATOM 115 C SER A 8 -16.209 5.983 -0.750 1.00 0.00 C ATOM 116 O SER A 8 -15.951 7.090 -0.318 1.00 0.00 O ATOM 117 CB SER A 8 -16.393 4.894 1.526 1.00 0.00 C ATOM 118 OG SER A 8 -17.037 3.793 2.156 1.00 0.00 O ATOM 0 H SER A 8 -17.980 3.310 -0.794 1.00 0.00 H new ATOM 0 HA SER A 8 -18.043 5.338 0.158 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.315 4.741 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.559 5.816 2.083 1.00 0.00 H new ATOM 0 HG SER A 8 -16.685 3.684 3.064 1.00 0.00 H new ATOM 124 N GLY A 9 -15.839 5.563 -1.936 1.00 0.00 N ATOM 125 CA GLY A 9 -15.055 6.442 -2.852 1.00 0.00 C ATOM 126 C GLY A 9 -14.882 5.748 -4.201 1.00 0.00 C ATOM 127 O GLY A 9 -15.789 5.729 -5.010 1.00 0.00 O ATOM 0 H GLY A 9 -16.051 4.638 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.567 7.395 -2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.080 6.661 -2.416 1.00 0.00 H new ATOM 131 N TYR A 10 -13.712 5.195 -4.394 1.00 0.00 N ATOM 132 CA TYR A 10 -13.398 4.483 -5.665 1.00 0.00 C ATOM 133 C TYR A 10 -12.183 3.574 -5.494 1.00 0.00 C ATOM 134 O TYR A 10 -11.400 3.725 -4.575 1.00 0.00 O ATOM 135 CB TYR A 10 -13.110 5.513 -6.781 1.00 0.00 C ATOM 136 CG TYR A 10 -13.797 5.045 -8.071 1.00 0.00 C ATOM 137 CD1 TYR A 10 -15.092 5.434 -8.351 1.00 0.00 C ATOM 138 CD2 TYR A 10 -13.133 4.226 -8.963 1.00 0.00 C ATOM 139 CE1 TYR A 10 -15.714 5.012 -9.506 1.00 0.00 C ATOM 140 CE2 TYR A 10 -13.757 3.804 -10.117 1.00 0.00 C ATOM 141 CZ TYR A 10 -15.050 4.193 -10.397 1.00 0.00 C ATOM 142 OH TYR A 10 -15.672 3.769 -11.554 1.00 0.00 O ATOM 0 H TYR A 10 -12.952 5.208 -3.714 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.258 3.871 -5.936 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.479 6.497 -6.492 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.036 5.609 -6.938 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.621 6.073 -7.660 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.120 3.915 -8.755 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.727 5.324 -9.715 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.229 3.163 -10.808 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.059 3.201 -12.065 1.00 0.00 H new ATOM 152 N GLU A 11 -12.077 2.651 -6.412 1.00 0.00 N ATOM 153 CA GLU A 11 -10.957 1.673 -6.407 1.00 0.00 C ATOM 154 C GLU A 11 -10.904 1.033 -7.786 1.00 0.00 C ATOM 155 O GLU A 11 -11.738 0.224 -8.148 1.00 0.00 O ATOM 156 CB GLU A 11 -11.210 0.605 -5.313 1.00 0.00 C ATOM 157 CG GLU A 11 -10.148 -0.522 -5.397 1.00 0.00 C ATOM 158 CD GLU A 11 -8.723 0.066 -5.369 1.00 0.00 C ATOM 159 OE1 GLU A 11 -8.328 0.494 -4.297 1.00 0.00 O ATOM 160 OE2 GLU A 11 -8.110 0.055 -6.423 1.00 0.00 O ATOM 0 H GLU A 11 -12.736 2.534 -7.181 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.007 2.160 -6.187 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.178 1.070 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.207 0.182 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.278 -1.213 -4.564 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.292 -1.096 -6.313 1.00 0.00 H new ATOM 167 N VAL A 12 -9.899 1.441 -8.509 1.00 0.00 N ATOM 168 CA VAL A 12 -9.677 0.932 -9.882 1.00 0.00 C ATOM 169 C VAL A 12 -8.845 -0.351 -9.787 1.00 0.00 C ATOM 170 O VAL A 12 -9.236 -1.404 -10.250 1.00 0.00 O ATOM 171 CB VAL A 12 -8.948 2.026 -10.667 1.00 0.00 C ATOM 172 CG1 VAL A 12 -8.554 1.537 -12.083 1.00 0.00 C ATOM 173 CG2 VAL A 12 -9.846 3.276 -10.793 1.00 0.00 C ATOM 0 H VAL A 12 -9.208 2.122 -8.194 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.610 0.695 -10.393 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.039 2.276 -10.120 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.038 2.337 -12.614 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.894 0.673 -11.999 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.452 1.256 -12.634 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.318 4.048 -11.353 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.765 3.012 -11.316 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.089 3.651 -9.799 1.00 0.00 H new ATOM 183 N HIS A 13 -7.710 -0.175 -9.169 1.00 0.00 N ATOM 184 CA HIS A 13 -6.719 -1.271 -8.947 1.00 0.00 C ATOM 185 C HIS A 13 -5.575 -0.744 -8.068 1.00 0.00 C ATOM 186 O HIS A 13 -4.883 -1.511 -7.427 1.00 0.00 O ATOM 187 CB HIS A 13 -6.145 -1.756 -10.308 1.00 0.00 C ATOM 188 CG HIS A 13 -5.630 -0.589 -11.172 1.00 0.00 C ATOM 189 ND1 HIS A 13 -5.694 0.670 -10.879 1.00 0.00 N ATOM 190 CD2 HIS A 13 -5.007 -0.612 -12.409 1.00 0.00 C ATOM 191 CE1 HIS A 13 -5.167 1.372 -11.829 1.00 0.00 C ATOM 192 NE2 HIS A 13 -4.727 0.615 -12.802 1.00 0.00 N ATOM 0 H HIS A 13 -7.415 0.725 -8.791 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.212 -2.108 -8.453 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.331 -2.459 -10.127 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.918 -2.297 -10.854 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.783 -1.507 -12.971 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.098 2.450 -11.820 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.272 0.907 -13.667 1.00 0.00 H new ATOM 200 N HIS A 14 -5.427 0.560 -8.078 1.00 0.00 N ATOM 201 CA HIS A 14 -4.372 1.272 -7.292 1.00 0.00 C ATOM 202 C HIS A 14 -3.009 0.601 -7.464 1.00 0.00 C ATOM 203 O HIS A 14 -2.358 0.175 -6.529 1.00 0.00 O ATOM 204 CB HIS A 14 -4.820 1.293 -5.805 1.00 0.00 C ATOM 205 CG HIS A 14 -6.013 2.248 -5.652 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.836 2.580 -6.594 1.00 0.00 N ATOM 207 CD2 HIS A 14 -6.471 2.941 -4.544 1.00 0.00 C ATOM 208 CE1 HIS A 14 -7.725 3.399 -6.132 1.00 0.00 C ATOM 209 NE2 HIS A 14 -7.536 3.651 -4.861 1.00 0.00 N ATOM 0 H HIS A 14 -6.022 1.184 -8.623 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.256 2.294 -7.654 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.098 0.290 -5.482 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.996 1.616 -5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.021 2.905 -3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.524 3.823 -6.722 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.087 4.258 -4.254 1.00 0.00 H new ATOM 217 N GLN A 15 -2.635 0.547 -8.714 1.00 0.00 N ATOM 218 CA GLN A 15 -1.339 -0.067 -9.119 1.00 0.00 C ATOM 219 C GLN A 15 -0.159 0.900 -8.950 1.00 0.00 C ATOM 220 O GLN A 15 0.841 0.805 -9.625 1.00 0.00 O ATOM 221 CB GLN A 15 -1.515 -0.526 -10.584 1.00 0.00 C ATOM 222 CG GLN A 15 -1.651 0.674 -11.565 1.00 0.00 C ATOM 223 CD GLN A 15 -0.284 1.026 -12.174 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.343 0.225 -12.838 1.00 0.00 O ATOM 225 NE2 GLN A 15 0.213 2.215 -11.970 1.00 0.00 N ATOM 0 H GLN A 15 -3.188 0.912 -9.489 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.095 -0.913 -8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.661 -1.137 -10.876 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.400 -1.158 -10.661 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.356 0.426 -12.358 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.055 1.539 -11.038 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.305 2.896 -11.414 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.119 2.464 -12.367 1.00 0.00 H new ATOM 234 N PHE A 16 -0.298 1.815 -8.034 1.00 0.00 N ATOM 235 CA PHE A 16 0.789 2.817 -7.778 1.00 0.00 C ATOM 236 C PHE A 16 2.114 2.109 -7.455 1.00 0.00 C ATOM 237 O PHE A 16 3.181 2.526 -7.861 1.00 0.00 O ATOM 238 CB PHE A 16 0.323 3.701 -6.614 1.00 0.00 C ATOM 239 CG PHE A 16 1.500 4.342 -5.857 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.116 5.480 -6.343 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.953 3.783 -4.675 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.170 6.049 -5.659 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.005 4.352 -3.991 1.00 0.00 C ATOM 244 CZ PHE A 16 3.614 5.484 -4.483 1.00 0.00 C ATOM 0 H PHE A 16 -1.123 1.918 -7.443 1.00 0.00 H new ATOM 0 HA PHE A 16 0.973 3.428 -8.662 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.330 4.485 -6.996 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.269 3.103 -5.921 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.770 5.926 -7.264 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.479 2.894 -4.286 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.647 6.937 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.352 3.910 -3.069 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.440 5.929 -3.948 1.00 0.00 H new ATOM 254 N LEU A 17 1.988 1.032 -6.731 1.00 0.00 N ATOM 255 CA LEU A 17 3.174 0.232 -6.329 1.00 0.00 C ATOM 256 C LEU A 17 3.845 -0.252 -7.604 1.00 0.00 C ATOM 257 O LEU A 17 5.051 -0.243 -7.738 1.00 0.00 O ATOM 258 CB LEU A 17 2.712 -0.960 -5.481 1.00 0.00 C ATOM 259 CG LEU A 17 1.907 -0.444 -4.246 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.404 -0.758 -4.427 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.419 -1.130 -2.963 1.00 0.00 C ATOM 0 H LEU A 17 1.096 0.668 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 17 3.873 0.824 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.091 -1.626 -6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.574 -1.539 -5.150 1.00 0.00 H new ATOM 0 HG LEU A 17 2.045 0.634 -4.162 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.150 -0.395 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.035 -0.266 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.266 -1.835 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.854 -0.766 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.290 -2.209 -3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.476 -0.901 -2.825 1.00 0.00 H new ATOM 273 N VAL A 18 3.005 -0.655 -8.517 1.00 0.00 N ATOM 274 CA VAL A 18 3.499 -1.159 -9.823 1.00 0.00 C ATOM 275 C VAL A 18 4.128 -0.026 -10.629 1.00 0.00 C ATOM 276 O VAL A 18 5.172 -0.208 -11.221 1.00 0.00 O ATOM 277 CB VAL A 18 2.310 -1.794 -10.579 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.775 -2.410 -11.911 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.745 -2.909 -9.686 1.00 0.00 C ATOM 0 H VAL A 18 1.991 -0.656 -8.411 1.00 0.00 H new ATOM 0 HA VAL A 18 4.273 -1.911 -9.669 1.00 0.00 H new ATOM 0 HB VAL A 18 1.561 -1.033 -10.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.921 -2.851 -12.426 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.215 -1.634 -12.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.519 -3.182 -11.715 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.901 -3.383 -10.186 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.520 -3.652 -9.498 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.413 -2.484 -8.739 1.00 0.00 H new ATOM 289 N PHE A 19 3.478 1.111 -10.620 1.00 0.00 N ATOM 290 CA PHE A 19 3.995 2.302 -11.373 1.00 0.00 C ATOM 291 C PHE A 19 5.479 2.497 -11.028 1.00 0.00 C ATOM 292 O PHE A 19 6.292 2.792 -11.882 1.00 0.00 O ATOM 293 CB PHE A 19 3.131 3.549 -10.970 1.00 0.00 C ATOM 294 CG PHE A 19 3.988 4.799 -10.669 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.614 5.480 -11.698 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.149 5.253 -9.371 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.386 6.593 -11.434 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.919 6.366 -9.108 1.00 0.00 C ATOM 299 CZ PHE A 19 5.539 7.036 -10.139 1.00 0.00 C ATOM 0 H PHE A 19 2.603 1.269 -10.120 1.00 0.00 H new ATOM 0 HA PHE A 19 3.917 2.162 -12.451 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.433 3.778 -11.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.534 3.303 -10.092 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.498 5.138 -12.716 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.667 4.731 -8.558 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.871 7.117 -12.244 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.036 6.713 -8.092 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.144 7.907 -9.933 1.00 0.00 H new ATOM 309 N PHE A 20 5.758 2.313 -9.765 1.00 0.00 N ATOM 310 CA PHE A 20 7.143 2.457 -9.259 1.00 0.00 C ATOM 311 C PHE A 20 7.947 1.229 -9.666 1.00 0.00 C ATOM 312 O PHE A 20 9.029 1.359 -10.194 1.00 0.00 O ATOM 313 CB PHE A 20 7.099 2.597 -7.716 1.00 0.00 C ATOM 314 CG PHE A 20 7.370 4.057 -7.301 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.473 4.747 -7.780 1.00 0.00 C ATOM 316 CD2 PHE A 20 6.505 4.702 -6.435 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.705 6.052 -7.402 1.00 0.00 C ATOM 318 CE2 PHE A 20 6.739 6.009 -6.057 1.00 0.00 C ATOM 319 CZ PHE A 20 7.837 6.685 -6.539 1.00 0.00 C ATOM 0 H PHE A 20 5.069 2.065 -9.055 1.00 0.00 H new ATOM 0 HA PHE A 20 7.617 3.343 -9.681 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.125 2.281 -7.343 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.842 1.940 -7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.158 4.257 -8.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.641 4.179 -6.052 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.568 6.579 -7.782 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.058 6.503 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.017 7.708 -6.242 1.00 0.00 H new ATOM 329 N ALA A 21 7.389 0.070 -9.424 1.00 0.00 N ATOM 330 CA ALA A 21 8.061 -1.222 -9.763 1.00 0.00 C ATOM 331 C ALA A 21 8.710 -1.218 -11.153 1.00 0.00 C ATOM 332 O ALA A 21 9.846 -1.624 -11.299 1.00 0.00 O ATOM 333 CB ALA A 21 7.009 -2.328 -9.668 1.00 0.00 C ATOM 0 H ALA A 21 6.470 -0.037 -8.994 1.00 0.00 H new ATOM 0 HA ALA A 21 8.876 -1.386 -9.058 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.467 -3.287 -9.910 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.608 -2.363 -8.655 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.202 -2.124 -10.371 1.00 0.00 H new ATOM 339 N GLU A 22 7.953 -0.738 -12.103 1.00 0.00 N ATOM 340 CA GLU A 22 8.401 -0.648 -13.534 1.00 0.00 C ATOM 341 C GLU A 22 9.748 0.073 -13.735 1.00 0.00 C ATOM 342 O GLU A 22 10.342 -0.023 -14.791 1.00 0.00 O ATOM 343 CB GLU A 22 7.313 0.094 -14.360 1.00 0.00 C ATOM 344 CG GLU A 22 5.912 -0.591 -14.323 1.00 0.00 C ATOM 345 CD GLU A 22 5.998 -2.108 -14.066 1.00 0.00 C ATOM 346 OE1 GLU A 22 6.249 -2.809 -15.032 1.00 0.00 O ATOM 347 OE2 GLU A 22 5.810 -2.479 -12.919 1.00 0.00 O ATOM 0 H GLU A 22 7.007 -0.391 -11.944 1.00 0.00 H new ATOM 0 HA GLU A 22 8.545 -1.675 -13.871 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.218 1.113 -13.984 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.644 0.166 -15.396 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.306 -0.128 -13.544 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.401 -0.415 -15.270 1.00 0.00 H new ATOM 354 N ASP A 23 10.185 0.771 -12.719 1.00 0.00 N ATOM 355 CA ASP A 23 11.466 1.524 -12.762 1.00 0.00 C ATOM 356 C ASP A 23 12.095 1.571 -11.355 1.00 0.00 C ATOM 357 O ASP A 23 12.781 2.513 -11.004 1.00 0.00 O ATOM 358 CB ASP A 23 11.137 2.932 -13.292 1.00 0.00 C ATOM 359 CG ASP A 23 12.404 3.588 -13.867 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.747 3.220 -14.979 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.960 4.418 -13.164 1.00 0.00 O ATOM 0 H ASP A 23 9.686 0.850 -11.833 1.00 0.00 H new ATOM 0 HA ASP A 23 12.196 1.045 -13.415 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.369 2.869 -14.063 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.732 3.547 -12.488 1.00 0.00 H new ATOM 366 N VAL A 24 11.838 0.536 -10.592 1.00 0.00 N ATOM 367 CA VAL A 24 12.373 0.424 -9.197 1.00 0.00 C ATOM 368 C VAL A 24 12.985 -0.974 -9.005 1.00 0.00 C ATOM 369 O VAL A 24 13.929 -1.128 -8.254 1.00 0.00 O ATOM 370 CB VAL A 24 11.208 0.668 -8.206 1.00 0.00 C ATOM 371 CG1 VAL A 24 11.554 0.221 -6.767 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.848 2.171 -8.165 1.00 0.00 C ATOM 0 H VAL A 24 11.265 -0.256 -10.885 1.00 0.00 H new ATOM 0 HA VAL A 24 13.152 1.165 -9.015 1.00 0.00 H new ATOM 0 HB VAL A 24 10.368 0.074 -8.565 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.704 0.414 -6.112 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.782 -0.845 -6.762 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.420 0.779 -6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.028 2.330 -7.465 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.717 2.745 -7.842 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.545 2.500 -9.159 1.00 0.00 H new ATOM 382 N GLY A 25 12.429 -1.947 -9.689 1.00 0.00 N ATOM 383 CA GLY A 25 12.932 -3.353 -9.591 1.00 0.00 C ATOM 384 C GLY A 25 14.253 -3.510 -10.354 1.00 0.00 C ATOM 385 O GLY A 25 14.281 -4.030 -11.452 1.00 0.00 O ATOM 0 H GLY A 25 11.637 -1.823 -10.319 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.077 -3.621 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.189 -4.040 -9.996 1.00 0.00 H new ATOM 389 N SER A 26 15.309 -3.049 -9.731 1.00 0.00 N ATOM 390 CA SER A 26 16.674 -3.123 -10.335 1.00 0.00 C ATOM 391 C SER A 26 17.184 -4.567 -10.434 1.00 0.00 C ATOM 392 O SER A 26 18.102 -4.838 -11.182 1.00 0.00 O ATOM 393 CB SER A 26 17.636 -2.296 -9.472 1.00 0.00 C ATOM 394 OG SER A 26 17.067 -0.994 -9.473 1.00 0.00 O ATOM 0 H SER A 26 15.280 -2.615 -8.808 1.00 0.00 H new ATOM 0 HA SER A 26 16.622 -2.727 -11.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.711 -2.698 -8.462 1.00 0.00 H new ATOM 0 HB3 SER A 26 18.643 -2.292 -9.889 1.00 0.00 H new ATOM 0 HG SER A 26 17.625 -0.393 -8.936 1.00 0.00 H new ATOM 400 N ASN A 27 16.570 -5.443 -9.673 1.00 0.00 N ATOM 401 CA ASN A 27 16.944 -6.897 -9.646 1.00 0.00 C ATOM 402 C ASN A 27 18.358 -7.125 -9.071 1.00 0.00 C ATOM 403 O ASN A 27 18.836 -8.243 -9.027 1.00 0.00 O ATOM 404 CB ASN A 27 16.857 -7.466 -11.093 1.00 0.00 C ATOM 405 CG ASN A 27 16.698 -8.990 -11.040 1.00 0.00 C ATOM 406 OD1 ASN A 27 17.629 -9.732 -11.277 1.00 0.00 O ATOM 407 ND2 ASN A 27 15.535 -9.494 -10.730 1.00 0.00 N ATOM 0 H ASN A 27 15.800 -5.203 -9.049 1.00 0.00 H new ATOM 0 HA ASN A 27 16.246 -7.417 -8.990 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.013 -7.021 -11.619 1.00 0.00 H new ATOM 0 HB3 ASN A 27 17.755 -7.204 -11.652 1.00 0.00 H new ATOM 0 HD21 ASN A 27 15.412 -10.506 -10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 27 14.748 -8.876 -10.530 1.00 0.00 H new ATOM 414 N LYS A 28 18.980 -6.053 -8.647 1.00 0.00 N ATOM 415 CA LYS A 28 20.358 -6.109 -8.062 1.00 0.00 C ATOM 416 C LYS A 28 20.728 -4.756 -7.421 1.00 0.00 C ATOM 417 O LYS A 28 20.183 -3.758 -7.867 1.00 0.00 O ATOM 418 CB LYS A 28 21.393 -6.455 -9.174 1.00 0.00 C ATOM 419 CG LYS A 28 21.244 -5.522 -10.409 1.00 0.00 C ATOM 420 CD LYS A 28 20.848 -6.354 -11.648 1.00 0.00 C ATOM 421 CE LYS A 28 20.582 -5.418 -12.847 1.00 0.00 C ATOM 422 NZ LYS A 28 19.359 -5.855 -13.579 1.00 0.00 N ATOM 423 OXT LYS A 28 21.543 -4.795 -6.513 1.00 0.00 O ATOM 0 H LYS A 28 18.580 -5.116 -8.683 1.00 0.00 H new ATOM 0 HA LYS A 28 20.375 -6.882 -7.294 1.00 0.00 H new ATOM 0 HB2 LYS A 28 22.402 -6.368 -8.772 1.00 0.00 H new ATOM 0 HB3 LYS A 28 21.262 -7.492 -9.483 1.00 0.00 H new ATOM 0 HG2 LYS A 28 20.488 -4.762 -10.213 1.00 0.00 H new ATOM 0 HG3 LYS A 28 22.181 -4.998 -10.596 1.00 0.00 H new ATOM 0 HD2 LYS A 28 21.644 -7.057 -11.894 1.00 0.00 H new ATOM 0 HD3 LYS A 28 19.957 -6.944 -11.431 1.00 0.00 H new ATOM 0 HE2 LYS A 28 20.459 -4.393 -12.497 1.00 0.00 H new ATOM 0 HE3 LYS A 28 21.439 -5.424 -13.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.292 -5.342 -14.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.412 -6.877 -13.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.518 -5.652 -13.002 1.00 0.00 H new TER 437 LYS A 28