USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 270 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+ -166:sc= 0.00886 (180deg=-0.166) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 70:sc= 0.0681 USER MOD Single : A 13 HIS : no HD1:sc= -0.517 X(o=-0.52,f=-0.28) USER MOD Single : A 14 HIS : no HD1:sc= -0.375 X(o=-0.37,f=-0.19) USER MOD Single : A 15 GLN :FLIP amide:sc= -5.31! C(o=-5.9!,f=-5.3!) USER MOD Single : A 16 LYS NZ :NH3+ -119:sc= -1.94! (180deg=-4.23!) USER MOD Single : A 26 SER OG : rot -8:sc= 0.255 USER MOD Single : A 27 ASN : amide:sc= -2.07! C(o=-2.1!,f=-5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -21.688 5.484 9.846 1.00 0.00 N ATOM 2 CA ASP A 1 -21.455 4.305 9.031 1.00 0.00 C ATOM 3 C ASP A 1 -21.639 4.665 7.555 1.00 0.00 C ATOM 4 O ASP A 1 -21.542 5.833 7.182 1.00 0.00 O ATOM 5 CB ASP A 1 -22.450 3.192 9.373 1.00 0.00 C ATOM 6 CG ASP A 1 -23.058 3.279 10.773 1.00 0.00 C ATOM 7 OD1 ASP A 1 -22.306 3.017 11.737 1.00 0.00 O ATOM 8 OD2 ASP A 1 -24.263 3.604 10.850 1.00 0.00 O ATOM 0 H1 ASP A 1 -21.339 5.314 10.811 1.00 0.00 H new ATOM 0 H2 ASP A 1 -21.185 6.296 9.434 1.00 0.00 H new ATOM 0 H3 ASP A 1 -22.707 5.688 9.878 1.00 0.00 H new ATOM 0 HA ASP A 1 -20.441 3.956 9.227 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -23.257 3.209 8.641 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -21.947 2.231 9.271 1.00 0.00 H new ATOM 12 N ALA A 2 -21.899 3.641 6.757 1.00 0.00 N ATOM 13 CA ALA A 2 -22.096 3.836 5.330 1.00 0.00 C ATOM 14 C ALA A 2 -20.963 4.702 4.775 1.00 0.00 C ATOM 15 O ALA A 2 -21.189 5.844 4.378 1.00 0.00 O ATOM 16 CB ALA A 2 -23.475 4.451 5.084 1.00 0.00 C ATOM 0 H ALA A 2 -21.978 2.674 7.070 1.00 0.00 H new ATOM 0 HA ALA A 2 -22.067 2.881 4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -23.623 4.597 4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -24.245 3.783 5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -23.541 5.412 5.594 1.00 0.00 H new ATOM 22 N GLU A 3 -19.770 4.127 4.768 1.00 0.00 N ATOM 23 CA GLU A 3 -18.602 4.832 4.270 1.00 0.00 C ATOM 24 C GLU A 3 -18.231 4.326 2.874 1.00 0.00 C ATOM 25 O GLU A 3 -17.593 5.038 2.101 1.00 0.00 O ATOM 26 CB GLU A 3 -17.424 4.693 5.235 1.00 0.00 C ATOM 27 CG GLU A 3 -16.845 6.063 5.596 1.00 0.00 C ATOM 28 CD GLU A 3 -15.785 5.939 6.691 1.00 0.00 C ATOM 29 OE1 GLU A 3 -15.135 4.871 6.736 1.00 0.00 O ATOM 30 OE2 GLU A 3 -15.649 6.915 7.461 1.00 0.00 O ATOM 0 H GLU A 3 -19.587 3.180 5.100 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.846 5.892 4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.750 4.182 6.141 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.649 4.075 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.406 6.521 4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.645 6.723 5.932 1.00 0.00 H new ATOM 35 N PHE A 4 -18.645 3.099 2.595 1.00 0.00 N ATOM 36 CA PHE A 4 -18.366 2.488 1.307 1.00 0.00 C ATOM 37 C PHE A 4 -19.658 2.213 0.537 1.00 0.00 C ATOM 38 O PHE A 4 -19.660 2.196 -0.693 1.00 0.00 O ATOM 39 CB PHE A 4 -17.658 1.160 1.586 1.00 0.00 C ATOM 40 CG PHE A 4 -16.400 1.294 2.445 1.00 0.00 C ATOM 41 CD1 PHE A 4 -16.502 1.668 3.749 1.00 0.00 C ATOM 42 CD2 PHE A 4 -15.177 1.039 1.906 1.00 0.00 C ATOM 43 CE1 PHE A 4 -15.334 1.792 4.546 1.00 0.00 C ATOM 44 CE2 PHE A 4 -14.009 1.163 2.703 1.00 0.00 C ATOM 45 CZ PHE A 4 -14.112 1.536 4.006 1.00 0.00 C ATOM 0 H PHE A 4 -19.172 2.511 3.240 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.753 3.157 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.355 0.486 2.084 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -17.390 0.697 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -17.472 1.871 4.178 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.095 0.742 0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.415 2.090 5.581 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.039 0.961 2.274 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.223 1.629 4.613 1.00 0.00 H new ATOM 54 N ARG A 5 -20.726 2.004 1.293 1.00 0.00 N ATOM 55 CA ARG A 5 -22.022 1.730 0.697 1.00 0.00 C ATOM 56 C ARG A 5 -22.270 2.665 -0.488 1.00 0.00 C ATOM 57 O ARG A 5 -23.012 2.323 -1.409 1.00 0.00 O ATOM 58 CB ARG A 5 -23.148 1.905 1.719 1.00 0.00 C ATOM 59 CG ARG A 5 -23.939 0.608 1.892 1.00 0.00 C ATOM 60 CD ARG A 5 -25.256 0.663 1.116 1.00 0.00 C ATOM 61 NE ARG A 5 -26.324 -0.019 1.881 1.00 0.00 N ATOM 62 CZ ARG A 5 -27.634 0.173 1.675 1.00 0.00 C ATOM 63 NH1 ARG A 5 -28.046 1.026 0.728 1.00 0.00 N ATOM 64 NH2 ARG A 5 -28.532 -0.489 2.418 1.00 0.00 N ATOM 0 H ARG A 5 -20.720 2.019 2.313 1.00 0.00 H new ATOM 0 HA ARG A 5 -22.016 0.695 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -22.729 2.210 2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -23.817 2.702 1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.342 -0.235 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -24.142 0.440 2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -25.536 1.700 0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -25.134 0.187 0.143 1.00 0.00 H new ATOM 0 HE ARG A 5 -26.046 -0.676 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -27.362 1.530 0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -29.043 1.172 0.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -28.218 -1.138 3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -29.529 -0.344 2.262 1.00 0.00 H new ATOM 75 N HIS A 6 -21.636 3.826 -0.428 1.00 0.00 N ATOM 76 CA HIS A 6 -21.778 4.813 -1.485 1.00 0.00 C ATOM 77 C HIS A 6 -20.532 4.797 -2.372 1.00 0.00 C ATOM 78 O HIS A 6 -20.598 5.152 -3.549 1.00 0.00 O ATOM 79 CB HIS A 6 -22.072 6.196 -0.901 1.00 0.00 C ATOM 80 CG HIS A 6 -23.325 6.839 -1.446 1.00 0.00 C ATOM 81 ND1 HIS A 6 -24.595 6.408 -1.108 1.00 0.00 N ATOM 82 CD2 HIS A 6 -23.488 7.884 -2.307 1.00 0.00 C ATOM 83 CE1 HIS A 6 -25.478 7.167 -1.744 1.00 0.00 C ATOM 84 NE2 HIS A 6 -24.788 8.080 -2.486 1.00 0.00 N ATOM 0 H HIS A 6 -21.022 4.106 0.337 1.00 0.00 H new ATOM 0 HA HIS A 6 -22.632 4.559 -2.113 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -22.161 6.110 0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.224 6.851 -1.100 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.694 8.455 -2.765 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -26.553 7.078 -1.685 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -25.204 8.796 -3.081 1.00 0.00 H new ATOM 92 N ASP A 7 -19.424 4.381 -1.775 1.00 0.00 N ATOM 93 CA ASP A 7 -18.166 4.315 -2.497 1.00 0.00 C ATOM 94 C ASP A 7 -18.185 5.325 -3.646 1.00 0.00 C ATOM 95 O ASP A 7 -18.420 4.957 -4.797 1.00 0.00 O ATOM 96 CB ASP A 7 -17.947 2.923 -3.097 1.00 0.00 C ATOM 97 CG ASP A 7 -18.902 2.551 -4.233 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.126 2.655 -4.001 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.386 2.171 -5.305 1.00 0.00 O ATOM 0 H ASP A 7 -19.372 4.087 -0.800 1.00 0.00 H new ATOM 0 HA ASP A 7 -17.364 4.537 -1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -16.924 2.860 -3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -18.044 2.182 -2.303 1.00 0.00 H new ATOM 103 N SER A 8 -17.937 6.578 -3.293 1.00 0.00 N ATOM 104 CA SER A 8 -17.926 7.644 -4.280 1.00 0.00 C ATOM 105 C SER A 8 -17.049 8.799 -3.792 1.00 0.00 C ATOM 106 O SER A 8 -16.204 9.299 -4.534 1.00 0.00 O ATOM 107 CB SER A 8 -19.342 8.141 -4.573 1.00 0.00 C ATOM 108 OG SER A 8 -19.442 8.749 -5.857 1.00 0.00 O ATOM 0 H SER A 8 -17.742 6.878 -2.338 1.00 0.00 H new ATOM 0 HA SER A 8 -17.512 7.246 -5.207 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.039 7.305 -4.513 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.639 8.859 -3.808 1.00 0.00 H new ATOM 0 HG SER A 8 -20.362 9.051 -6.005 1.00 0.00 H new ATOM 113 N GLY A 9 -17.278 9.188 -2.547 1.00 0.00 N ATOM 114 CA GLY A 9 -16.519 10.275 -1.950 1.00 0.00 C ATOM 115 C GLY A 9 -15.168 9.780 -1.432 1.00 0.00 C ATOM 116 O GLY A 9 -14.596 10.369 -0.516 1.00 0.00 O ATOM 0 H GLY A 9 -17.978 8.770 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.363 11.063 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.088 10.714 -1.130 1.00 0.00 H new ATOM 120 N TYR A 10 -14.696 8.703 -2.042 1.00 0.00 N ATOM 121 CA TYR A 10 -13.421 8.123 -1.655 1.00 0.00 C ATOM 122 C TYR A 10 -13.018 6.998 -2.610 1.00 0.00 C ATOM 123 O TYR A 10 -11.831 6.767 -2.838 1.00 0.00 O ATOM 124 CB TYR A 10 -13.633 7.538 -0.257 1.00 0.00 C ATOM 125 CG TYR A 10 -15.098 7.474 0.176 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.998 6.717 -0.546 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.520 8.174 1.288 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.379 6.657 -0.138 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.900 8.115 1.696 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.761 7.358 0.963 1.00 0.00 C ATOM 131 OH TYR A 10 -19.064 7.301 1.348 1.00 0.00 O ATOM 0 H TYR A 10 -15.173 8.217 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.633 8.876 -1.679 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.212 6.533 -0.227 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.078 8.137 0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.668 6.170 -1.416 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.815 8.766 1.853 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -18.094 6.069 -0.694 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.243 8.659 2.564 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.265 6.405 1.692 1.00 0.00 H new ATOM 140 N GLU A 11 -14.029 6.327 -3.143 1.00 0.00 N ATOM 141 CA GLU A 11 -13.795 5.232 -4.068 1.00 0.00 C ATOM 142 C GLU A 11 -12.878 5.684 -5.206 1.00 0.00 C ATOM 143 O GLU A 11 -11.700 5.337 -5.236 1.00 0.00 O ATOM 144 CB GLU A 11 -15.115 4.681 -4.612 1.00 0.00 C ATOM 145 CG GLU A 11 -14.894 3.362 -5.355 1.00 0.00 C ATOM 146 CD GLU A 11 -15.821 3.255 -6.568 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.889 3.903 -6.526 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.439 2.527 -7.511 1.00 0.00 O ATOM 0 H GLU A 11 -15.012 6.521 -2.952 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.299 4.426 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.815 4.527 -3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.568 5.410 -5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.856 3.292 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -15.074 2.525 -4.680 1.00 0.00 H new ATOM 153 N VAL A 12 -13.456 6.455 -6.117 1.00 0.00 N ATOM 154 CA VAL A 12 -12.706 6.959 -7.255 1.00 0.00 C ATOM 155 C VAL A 12 -11.378 7.539 -6.768 1.00 0.00 C ATOM 156 O VAL A 12 -10.370 7.463 -7.469 1.00 0.00 O ATOM 157 CB VAL A 12 -13.553 7.972 -8.031 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.460 9.362 -7.399 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.145 8.011 -9.505 1.00 0.00 C ATOM 0 H VAL A 12 -14.434 6.742 -6.090 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.472 6.151 -7.948 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.593 7.650 -7.979 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.070 10.062 -7.969 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.821 9.319 -6.371 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.422 9.696 -7.406 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.761 8.738 -10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.096 8.298 -9.585 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.286 7.025 -9.948 1.00 0.00 H new ATOM 169 N HIS A 13 -11.419 8.107 -5.571 1.00 0.00 N ATOM 170 CA HIS A 13 -10.230 8.699 -4.983 1.00 0.00 C ATOM 171 C HIS A 13 -9.252 7.594 -4.577 1.00 0.00 C ATOM 172 O HIS A 13 -8.096 7.600 -4.996 1.00 0.00 O ATOM 173 CB HIS A 13 -10.601 9.619 -3.818 1.00 0.00 C ATOM 174 CG HIS A 13 -10.525 11.090 -4.148 1.00 0.00 C ATOM 175 ND1 HIS A 13 -10.900 12.078 -3.255 1.00 0.00 N ATOM 176 CD2 HIS A 13 -10.116 11.729 -5.281 1.00 0.00 C ATOM 177 CE1 HIS A 13 -10.719 13.256 -3.836 1.00 0.00 C ATOM 178 NE2 HIS A 13 -10.234 13.037 -5.092 1.00 0.00 N ATOM 0 H HIS A 13 -12.257 8.169 -4.993 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.729 9.326 -5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.613 9.383 -3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.937 9.411 -2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.757 11.251 -6.180 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.920 14.220 -3.393 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.001 13.759 -5.773 1.00 0.00 H new ATOM 186 N HIS A 14 -9.753 6.672 -3.768 1.00 0.00 N ATOM 187 CA HIS A 14 -8.940 5.563 -3.302 1.00 0.00 C ATOM 188 C HIS A 14 -8.090 5.028 -4.457 1.00 0.00 C ATOM 189 O HIS A 14 -6.934 4.658 -4.263 1.00 0.00 O ATOM 190 CB HIS A 14 -9.810 4.483 -2.657 1.00 0.00 C ATOM 191 CG HIS A 14 -9.213 3.875 -1.410 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.875 2.931 -0.646 1.00 0.00 N ATOM 193 CD2 HIS A 14 -8.009 4.086 -0.806 1.00 0.00 C ATOM 194 CE1 HIS A 14 -9.096 2.597 0.373 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.940 3.315 0.272 1.00 0.00 N ATOM 0 H HIS A 14 -10.713 6.671 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.259 5.910 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.781 4.913 -2.410 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.988 3.692 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.242 4.765 -1.147 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.334 1.882 1.147 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.153 3.267 0.919 1.00 0.00 H new ATOM 203 N GLN A 15 -8.696 5.005 -5.635 1.00 0.00 N ATOM 204 CA GLN A 15 -8.011 4.522 -6.821 1.00 0.00 C ATOM 205 C GLN A 15 -7.312 5.679 -7.537 1.00 0.00 C ATOM 206 O GLN A 15 -6.649 5.475 -8.553 1.00 0.00 O ATOM 207 CB GLN A 15 -8.981 3.802 -7.760 1.00 0.00 C ATOM 208 CG GLN A 15 -8.406 2.461 -8.217 1.00 0.00 C ATOM 209 CD GLN A 15 -7.006 2.636 -8.808 1.00 0.00 C ATOM 210 OE1 GLN A 15 -6.948 3.506 -9.812 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -6.042 2.023 -8.378 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.655 5.314 -5.793 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.254 3.801 -6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.932 3.640 -7.252 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.186 4.429 -8.628 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.365 1.773 -7.373 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.065 2.014 -8.961 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.157 1.369 -7.604 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.121 2.165 -8.793 1.00 0.00 H new ATOM 218 N LYS A 16 -7.484 6.870 -6.980 1.00 0.00 N ATOM 219 CA LYS A 16 -6.877 8.058 -7.553 1.00 0.00 C ATOM 220 C LYS A 16 -5.598 8.395 -6.784 1.00 0.00 C ATOM 221 O LYS A 16 -4.545 8.603 -7.383 1.00 0.00 O ATOM 222 CB LYS A 16 -7.888 9.206 -7.598 1.00 0.00 C ATOM 223 CG LYS A 16 -7.979 9.802 -9.003 1.00 0.00 C ATOM 224 CD LYS A 16 -8.463 8.756 -10.011 1.00 0.00 C ATOM 225 CE LYS A 16 -9.960 8.484 -9.841 1.00 0.00 C ATOM 226 NZ LYS A 16 -10.700 8.881 -11.059 1.00 0.00 N ATOM 0 H LYS A 16 -8.035 7.036 -6.138 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.588 7.876 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.868 8.844 -7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.596 9.981 -6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.662 10.651 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.002 10.180 -9.306 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.266 9.104 -11.025 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.904 7.830 -9.877 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.123 7.425 -9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.341 9.035 -8.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.387 9.624 -10.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.032 9.242 -11.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.202 8.056 -11.445 1.00 0.00 H new ATOM 236 N LEU A 17 -5.731 8.437 -5.465 1.00 0.00 N ATOM 237 CA LEU A 17 -4.600 8.744 -4.609 1.00 0.00 C ATOM 238 C LEU A 17 -3.576 7.611 -4.698 1.00 0.00 C ATOM 239 O LEU A 17 -2.446 7.754 -4.235 1.00 0.00 O ATOM 240 CB LEU A 17 -5.072 9.035 -3.182 1.00 0.00 C ATOM 241 CG LEU A 17 -4.803 10.449 -2.662 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.409 10.646 -1.272 1.00 0.00 C ATOM 243 CD2 LEU A 17 -3.306 10.766 -2.686 1.00 0.00 C ATOM 0 H LEU A 17 -6.606 8.263 -4.970 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.102 9.652 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.145 8.848 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.592 8.324 -2.509 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.293 11.158 -3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.203 11.659 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.487 10.490 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.969 9.929 -0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.142 11.776 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.773 10.054 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.935 10.693 -3.708 1.00 0.00 H new ATOM 254 N VAL A 18 -4.008 6.511 -5.298 1.00 0.00 N ATOM 255 CA VAL A 18 -3.143 5.354 -5.453 1.00 0.00 C ATOM 256 C VAL A 18 -1.965 5.723 -6.358 1.00 0.00 C ATOM 257 O VAL A 18 -0.855 5.949 -5.878 1.00 0.00 O ATOM 258 CB VAL A 18 -3.949 4.164 -5.977 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.288 3.192 -4.845 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.216 4.633 -6.695 1.00 0.00 C ATOM 0 H VAL A 18 -4.946 6.397 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.732 5.052 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.331 3.633 -6.701 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.861 2.355 -5.244 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.367 2.820 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.878 3.708 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.770 3.767 -7.058 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.839 5.198 -6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.943 5.268 -7.538 1.00 0.00 H new ATOM 270 N PHE A 19 -2.246 5.770 -7.652 1.00 0.00 N ATOM 271 CA PHE A 19 -1.223 6.106 -8.629 1.00 0.00 C ATOM 272 C PHE A 19 -0.351 7.261 -8.133 1.00 0.00 C ATOM 273 O PHE A 19 0.806 7.385 -8.532 1.00 0.00 O ATOM 274 CB PHE A 19 -1.949 6.542 -9.902 1.00 0.00 C ATOM 275 CG PHE A 19 -2.182 5.409 -10.905 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.247 4.577 -10.754 1.00 0.00 C ATOM 277 CD2 PHE A 19 -1.324 5.234 -11.946 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.464 3.525 -11.683 1.00 0.00 C ATOM 279 CE2 PHE A 19 -1.541 4.183 -12.875 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.605 3.350 -12.724 1.00 0.00 C ATOM 0 H PHE A 19 -3.167 5.581 -8.047 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.576 5.246 -8.803 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.911 6.975 -9.629 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.371 7.329 -10.386 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.928 4.716 -9.927 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.478 5.895 -12.066 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.310 2.864 -11.563 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.861 4.045 -13.702 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.768 2.549 -13.430 1.00 0.00 H new ATOM 289 N PHE A 20 -0.938 8.076 -7.269 1.00 0.00 N ATOM 290 CA PHE A 20 -0.229 9.216 -6.715 1.00 0.00 C ATOM 291 C PHE A 20 0.862 8.763 -5.742 1.00 0.00 C ATOM 292 O PHE A 20 2.049 8.963 -5.996 1.00 0.00 O ATOM 293 CB PHE A 20 -1.257 10.056 -5.954 1.00 0.00 C ATOM 294 CG PHE A 20 -0.935 11.552 -5.919 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.337 11.979 -6.135 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.922 12.454 -5.673 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.636 13.367 -6.102 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.623 13.842 -5.641 1.00 0.00 C ATOM 299 CZ PHE A 20 -0.350 14.269 -5.856 1.00 0.00 C ATOM 0 H PHE A 20 -1.897 7.969 -6.939 1.00 0.00 H new ATOM 0 HA PHE A 20 0.247 9.782 -7.515 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.236 9.916 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.328 9.686 -4.931 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.121 11.263 -6.332 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.933 12.115 -5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.647 13.706 -6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.407 14.559 -5.446 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.123 15.325 -5.831 1.00 0.00 H new ATOM 308 N ALA A 21 0.420 8.161 -4.647 1.00 0.00 N ATOM 309 CA ALA A 21 1.343 7.678 -3.635 1.00 0.00 C ATOM 310 C ALA A 21 2.102 6.466 -4.179 1.00 0.00 C ATOM 311 O ALA A 21 3.276 6.272 -3.868 1.00 0.00 O ATOM 312 CB ALA A 21 0.573 7.356 -2.353 1.00 0.00 C ATOM 0 H ALA A 21 -0.565 7.997 -4.439 1.00 0.00 H new ATOM 0 HA ALA A 21 2.078 8.444 -3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.266 6.994 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.076 8.256 -1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.173 6.588 -2.560 1.00 0.00 H new ATOM 318 N GLU A 22 1.399 5.681 -4.981 1.00 0.00 N ATOM 319 CA GLU A 22 1.989 4.492 -5.572 1.00 0.00 C ATOM 320 C GLU A 22 3.234 4.864 -6.381 1.00 0.00 C ATOM 321 O GLU A 22 4.127 4.039 -6.570 1.00 0.00 O ATOM 322 CB GLU A 22 0.974 3.746 -6.439 1.00 0.00 C ATOM 323 CG GLU A 22 1.183 2.233 -6.351 1.00 0.00 C ATOM 324 CD GLU A 22 1.220 1.769 -4.893 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.119 1.604 -4.323 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.346 1.588 -4.383 1.00 0.00 O ATOM 0 H GLU A 22 0.425 5.845 -5.236 1.00 0.00 H new ATOM 0 HA GLU A 22 2.289 3.821 -4.767 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.037 3.996 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.068 4.070 -7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.380 1.720 -6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.115 1.961 -6.847 1.00 0.00 H new ATOM 331 N ASP A 23 3.253 6.108 -6.838 1.00 0.00 N ATOM 332 CA ASP A 23 4.372 6.600 -7.622 1.00 0.00 C ATOM 333 C ASP A 23 5.454 7.134 -6.681 1.00 0.00 C ATOM 334 O ASP A 23 6.564 6.604 -6.640 1.00 0.00 O ATOM 335 CB ASP A 23 3.940 7.743 -8.543 1.00 0.00 C ATOM 336 CG ASP A 23 4.114 7.472 -10.038 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.173 6.894 -10.623 1.00 0.00 O ATOM 338 OD2 ASP A 23 5.186 7.848 -10.562 1.00 0.00 O ATOM 0 H ASP A 23 2.511 6.789 -6.680 1.00 0.00 H new ATOM 0 HA ASP A 23 4.749 5.774 -8.225 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.891 7.968 -8.350 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.510 8.634 -8.282 1.00 0.00 H new ATOM 342 N VAL A 24 5.094 8.177 -5.948 1.00 0.00 N ATOM 343 CA VAL A 24 6.020 8.788 -5.010 1.00 0.00 C ATOM 344 C VAL A 24 6.416 7.761 -3.948 1.00 0.00 C ATOM 345 O VAL A 24 7.568 7.335 -3.890 1.00 0.00 O ATOM 346 CB VAL A 24 5.402 10.056 -4.415 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.999 11.309 -5.058 1.00 0.00 C ATOM 348 CG2 VAL A 24 3.878 10.040 -4.556 1.00 0.00 C ATOM 0 H VAL A 24 4.173 8.615 -5.985 1.00 0.00 H new ATOM 0 HA VAL A 24 6.933 9.096 -5.520 1.00 0.00 H new ATOM 0 HB VAL A 24 5.640 10.079 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.543 12.196 -4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.075 11.330 -4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.805 11.295 -6.130 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.463 10.952 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.611 9.983 -5.611 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.473 9.174 -4.032 1.00 0.00 H new ATOM 358 N GLY A 25 5.436 7.392 -3.133 1.00 0.00 N ATOM 359 CA GLY A 25 5.669 6.424 -2.077 1.00 0.00 C ATOM 360 C GLY A 25 6.222 5.114 -2.644 1.00 0.00 C ATOM 361 O GLY A 25 6.746 4.284 -1.902 1.00 0.00 O ATOM 0 H GLY A 25 4.481 7.747 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.371 6.835 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.738 6.230 -1.545 1.00 0.00 H new ATOM 365 N SER A 26 6.086 4.971 -3.954 1.00 0.00 N ATOM 366 CA SER A 26 6.568 3.777 -4.629 1.00 0.00 C ATOM 367 C SER A 26 7.081 4.137 -6.026 1.00 0.00 C ATOM 368 O SER A 26 6.457 3.792 -7.028 1.00 0.00 O ATOM 369 CB SER A 26 5.467 2.718 -4.725 1.00 0.00 C ATOM 370 OG SER A 26 5.698 1.628 -3.838 1.00 0.00 O ATOM 0 H SER A 26 5.650 5.661 -4.566 1.00 0.00 H new ATOM 0 HA SER A 26 7.388 3.360 -4.044 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.504 3.174 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.409 2.347 -5.748 1.00 0.00 H new ATOM 0 HG SER A 26 6.587 1.716 -3.436 1.00 0.00 H new ATOM 375 N ASN A 27 8.212 4.826 -6.045 1.00 0.00 N ATOM 376 CA ASN A 27 8.815 5.236 -7.302 1.00 0.00 C ATOM 377 C ASN A 27 9.921 4.248 -7.679 1.00 0.00 C ATOM 378 O ASN A 27 9.640 3.111 -8.055 1.00 0.00 O ATOM 379 CB ASN A 27 9.445 6.626 -7.185 1.00 0.00 C ATOM 380 CG ASN A 27 10.072 7.060 -8.510 1.00 0.00 C ATOM 381 OD1 ASN A 27 10.074 6.335 -9.491 1.00 0.00 O ATOM 382 ND2 ASN A 27 10.602 8.279 -8.485 1.00 0.00 N ATOM 0 H ASN A 27 8.726 5.111 -5.211 1.00 0.00 H new ATOM 0 HA ASN A 27 8.031 5.257 -8.059 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.686 7.348 -6.885 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.206 6.619 -6.404 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.045 8.660 -9.321 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.566 8.833 -7.630 1.00 0.00 H new ATOM 388 N LYS A 28 11.155 4.717 -7.563 1.00 0.00 N ATOM 389 CA LYS A 28 12.304 3.889 -7.886 1.00 0.00 C ATOM 390 C LYS A 28 12.792 3.185 -6.619 1.00 0.00 C ATOM 391 O LYS A 28 12.974 1.968 -6.610 1.00 0.00 O ATOM 392 CB LYS A 28 13.383 4.718 -8.585 1.00 0.00 C ATOM 393 CG LYS A 28 14.470 5.149 -7.597 1.00 0.00 C ATOM 394 CD LYS A 28 15.613 5.865 -8.316 1.00 0.00 C ATOM 395 CE LYS A 28 15.621 7.359 -7.982 1.00 0.00 C ATOM 396 NZ LYS A 28 16.272 8.129 -9.065 1.00 0.00 N ATOM 0 H LYS A 28 11.384 5.660 -7.250 1.00 0.00 H new ATOM 0 HA LYS A 28 12.025 3.110 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.829 4.135 -9.391 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.931 5.599 -9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.040 5.809 -6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.857 4.275 -7.073 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.565 5.419 -8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.511 5.730 -9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.599 7.711 -7.841 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.148 7.525 -7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.269 9.140 -8.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.253 7.804 -9.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.752 7.985 -9.954 1.00 0.00 H new ATOM 406 N GLY A 29 12.992 3.981 -5.578 1.00 0.00 N ATOM 407 CA GLY A 29 13.456 3.449 -4.308 1.00 0.00 C ATOM 408 C GLY A 29 12.278 3.064 -3.412 1.00 0.00 C ATOM 409 O GLY A 29 12.273 1.988 -2.816 1.00 0.00 O ATOM 0 H GLY A 29 12.841 4.990 -5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.085 2.576 -4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.074 4.191 -3.803 1.00 0.00 H new ATOM 413 N ALA A 30 11.307 3.963 -3.344 1.00 0.00 N ATOM 414 CA ALA A 30 10.127 3.731 -2.530 1.00 0.00 C ATOM 415 C ALA A 30 9.383 2.502 -3.059 1.00 0.00 C ATOM 416 O ALA A 30 8.392 2.071 -2.469 1.00 0.00 O ATOM 417 CB ALA A 30 9.251 4.986 -2.529 1.00 0.00 C ATOM 0 H ALA A 30 11.314 4.854 -3.840 1.00 0.00 H new ATOM 0 HA ALA A 30 10.408 3.529 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.366 4.811 -1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.815 5.823 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.947 5.219 -3.550 1.00 0.00 H new ATOM 423 N ILE A 31 9.889 1.972 -4.162 1.00 0.00 N ATOM 424 CA ILE A 31 9.285 0.802 -4.776 1.00 0.00 C ATOM 425 C ILE A 31 8.775 -0.138 -3.680 1.00 0.00 C ATOM 426 O ILE A 31 7.740 -0.781 -3.843 1.00 0.00 O ATOM 427 CB ILE A 31 10.266 0.140 -5.745 1.00 0.00 C ATOM 428 CG1 ILE A 31 9.678 0.069 -7.156 1.00 0.00 C ATOM 429 CG2 ILE A 31 10.697 -1.236 -5.235 1.00 0.00 C ATOM 430 CD1 ILE A 31 10.594 0.759 -8.169 1.00 0.00 C ATOM 0 H ILE A 31 10.711 2.331 -4.647 1.00 0.00 H new ATOM 0 HA ILE A 31 8.423 1.089 -5.377 1.00 0.00 H new ATOM 0 HB ILE A 31 11.162 0.758 -5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.534 -0.973 -7.442 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.696 0.541 -7.168 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.394 -1.684 -5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.183 -1.129 -4.265 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.821 -1.877 -5.133 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.152 0.693 -9.163 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.716 1.807 -7.894 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.568 0.269 -8.172 1.00 0.00 H new ATOM 441 N ILE A 32 9.526 -0.185 -2.590 1.00 0.00 N ATOM 442 CA ILE A 32 9.163 -1.034 -1.467 1.00 0.00 C ATOM 443 C ILE A 32 7.725 -0.726 -1.045 1.00 0.00 C ATOM 444 O ILE A 32 6.798 -1.442 -1.419 1.00 0.00 O ATOM 445 CB ILE A 32 10.182 -0.890 -0.335 1.00 0.00 C ATOM 446 CG1 ILE A 32 11.571 -1.342 -0.787 1.00 0.00 C ATOM 447 CG2 ILE A 32 9.715 -1.634 0.918 1.00 0.00 C ATOM 448 CD1 ILE A 32 12.621 -1.041 0.284 1.00 0.00 C ATOM 0 H ILE A 32 10.384 0.351 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 32 9.192 -2.084 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 32 10.258 0.166 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 32 11.558 -2.411 -0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 32 11.838 -0.836 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 32 10.456 -1.517 1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.762 -1.224 1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 32 9.594 -2.693 0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 32 13.600 -1.372 -0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 32 12.648 0.032 0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 32 12.364 -1.568 1.203 1.00 0.00 H new ATOM 459 N GLY A 33 7.586 0.340 -0.272 1.00 0.00 N ATOM 460 CA GLY A 33 6.277 0.752 0.206 1.00 0.00 C ATOM 461 C GLY A 33 5.437 -0.459 0.618 1.00 0.00 C ATOM 462 O GLY A 33 5.539 -0.934 1.750 1.00 0.00 O ATOM 0 H GLY A 33 8.358 0.931 0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.392 1.425 1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.760 1.309 -0.575 1.00 0.00 H new ATOM 466 N LEU A 34 4.627 -0.925 -0.322 1.00 0.00 N ATOM 467 CA LEU A 34 3.772 -2.072 -0.069 1.00 0.00 C ATOM 468 C LEU A 34 4.621 -3.235 0.444 1.00 0.00 C ATOM 469 O LEU A 34 4.113 -4.133 1.112 1.00 0.00 O ATOM 470 CB LEU A 34 2.953 -2.413 -1.317 1.00 0.00 C ATOM 471 CG LEU A 34 1.450 -2.140 -1.228 1.00 0.00 C ATOM 472 CD1 LEU A 34 1.139 -0.675 -1.539 1.00 0.00 C ATOM 473 CD2 LEU A 34 0.664 -3.096 -2.127 1.00 0.00 C ATOM 0 H LEU A 34 4.545 -0.529 -1.259 1.00 0.00 H new ATOM 0 HA LEU A 34 3.046 -1.841 0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.356 -1.848 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.098 -3.469 -1.545 1.00 0.00 H new ATOM 0 HG LEU A 34 1.130 -2.326 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.064 -0.508 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.653 -0.034 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.478 -0.437 -2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.401 -2.880 -2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.982 -2.966 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.851 -4.124 -1.816 1.00 0.00 H new ATOM 484 N MET A 35 5.903 -3.181 0.112 1.00 0.00 N ATOM 485 CA MET A 35 6.829 -4.218 0.533 1.00 0.00 C ATOM 486 C MET A 35 7.416 -3.906 1.910 1.00 0.00 C ATOM 487 O MET A 35 8.040 -4.763 2.532 1.00 0.00 O ATOM 488 CB MET A 35 7.962 -4.336 -0.490 1.00 0.00 C ATOM 489 CG MET A 35 7.988 -5.730 -1.122 1.00 0.00 C ATOM 490 SD MET A 35 8.603 -5.631 -2.793 1.00 0.00 S ATOM 491 CE MET A 35 7.236 -6.370 -3.671 1.00 0.00 C ATOM 0 H MET A 35 6.322 -2.435 -0.444 1.00 0.00 H new ATOM 0 HA MET A 35 6.284 -5.160 0.597 1.00 0.00 H new ATOM 0 HB2 MET A 35 7.835 -3.583 -1.267 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.917 -4.135 -0.005 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.620 -6.394 -0.532 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.986 -6.158 -1.119 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.456 -6.388 -4.738 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.083 -7.389 -3.315 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.333 -5.785 -3.496 1.00 0.00 H new ATOM 499 N VAL A 36 7.195 -2.674 2.346 1.00 0.00 N ATOM 500 CA VAL A 36 7.693 -2.237 3.639 1.00 0.00 C ATOM 501 C VAL A 36 7.312 -3.269 4.703 1.00 0.00 C ATOM 502 O VAL A 36 7.929 -3.327 5.765 1.00 0.00 O ATOM 503 CB VAL A 36 7.173 -0.834 3.954 1.00 0.00 C ATOM 504 CG1 VAL A 36 7.588 -0.397 5.360 1.00 0.00 C ATOM 505 CG2 VAL A 36 7.647 0.174 2.904 1.00 0.00 C ATOM 0 H VAL A 36 6.678 -1.965 1.826 1.00 0.00 H new ATOM 0 HA VAL A 36 8.781 -2.170 3.626 1.00 0.00 H new ATOM 0 HB VAL A 36 6.084 -0.865 3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.205 0.604 5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 36 7.180 -1.093 6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.676 -0.390 5.433 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.264 1.164 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.737 0.200 2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.279 -0.123 1.922 1.00 0.00 H new ATOM 515 N GLY A 37 6.297 -4.056 4.381 1.00 0.00 N ATOM 516 CA GLY A 37 5.827 -5.082 5.295 1.00 0.00 C ATOM 517 C GLY A 37 4.543 -5.733 4.777 1.00 0.00 C ATOM 518 O GLY A 37 3.658 -6.080 5.557 1.00 0.00 O ATOM 0 H GLY A 37 5.787 -4.004 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.598 -5.842 5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.646 -4.644 6.277 1.00 0.00 H new ATOM 522 N GLY A 38 4.481 -5.880 3.461 1.00 0.00 N ATOM 523 CA GLY A 38 3.321 -6.482 2.828 1.00 0.00 C ATOM 524 C GLY A 38 3.692 -7.798 2.141 1.00 0.00 C ATOM 525 O GLY A 38 4.009 -8.783 2.808 1.00 0.00 O ATOM 0 H GLY A 38 5.217 -5.592 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.548 -6.663 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.902 -5.791 2.096 1.00 0.00 H new ATOM 529 N VAL A 39 3.640 -7.774 0.818 1.00 0.00 N ATOM 530 CA VAL A 39 3.967 -8.953 0.034 1.00 0.00 C ATOM 531 C VAL A 39 5.431 -9.328 0.271 1.00 0.00 C ATOM 532 O VAL A 39 5.861 -10.423 -0.088 1.00 0.00 O ATOM 533 CB VAL A 39 3.644 -8.707 -1.441 1.00 0.00 C ATOM 534 CG1 VAL A 39 3.947 -9.947 -2.284 1.00 0.00 C ATOM 535 CG2 VAL A 39 2.189 -8.267 -1.617 1.00 0.00 C ATOM 0 H VAL A 39 3.376 -6.956 0.268 1.00 0.00 H new ATOM 0 HA VAL A 39 3.359 -9.801 0.349 1.00 0.00 H new ATOM 0 HB VAL A 39 4.284 -7.898 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.708 -9.744 -3.328 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.004 -10.198 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.345 -10.784 -1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.985 -8.099 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.525 -9.045 -1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.019 -7.344 -1.063 1.00 0.00 H new ATOM 545 N VAL A 40 6.156 -8.399 0.875 1.00 0.00 N ATOM 546 CA VAL A 40 7.564 -8.617 1.164 1.00 0.00 C ATOM 547 C VAL A 40 7.799 -10.105 1.432 1.00 0.00 C ATOM 548 O VAL A 40 7.008 -10.747 2.123 1.00 0.00 O ATOM 549 CB VAL A 40 8.005 -7.723 2.324 1.00 0.00 C ATOM 550 CG1 VAL A 40 7.835 -8.440 3.664 1.00 0.00 C ATOM 551 CG2 VAL A 40 9.448 -7.250 2.133 1.00 0.00 C ATOM 0 H VAL A 40 5.795 -7.493 1.173 1.00 0.00 H new ATOM 0 HA VAL A 40 8.178 -8.339 0.307 1.00 0.00 H new ATOM 0 HB VAL A 40 7.362 -6.843 2.332 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.156 -7.782 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.787 -8.704 3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 40 8.441 -9.346 3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.737 -6.616 2.971 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.111 -8.114 2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.525 -6.683 1.206 1.00 0.00 H new ATOM 561 N ILE A 41 8.889 -10.609 0.873 1.00 0.00 N ATOM 562 CA ILE A 41 9.238 -12.009 1.045 1.00 0.00 C ATOM 563 C ILE A 41 9.114 -12.384 2.523 1.00 0.00 C ATOM 564 O ILE A 41 9.037 -11.510 3.385 1.00 0.00 O ATOM 565 CB ILE A 41 10.621 -12.293 0.452 1.00 0.00 C ATOM 566 CG1 ILE A 41 10.783 -11.617 -0.910 1.00 0.00 C ATOM 567 CG2 ILE A 41 10.888 -13.798 0.381 1.00 0.00 C ATOM 568 CD1 ILE A 41 11.758 -10.442 -0.827 1.00 0.00 C ATOM 0 H ILE A 41 9.542 -10.073 0.301 1.00 0.00 H new ATOM 0 HA ILE A 41 8.544 -12.645 0.496 1.00 0.00 H new ATOM 0 HB ILE A 41 11.372 -11.864 1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 41 11.144 -12.342 -1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 41 9.814 -11.265 -1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 41 11.877 -13.973 -0.044 1.00 0.00 H new ATOM 0 HG22 ILE A 41 10.844 -14.223 1.384 1.00 0.00 H new ATOM 0 HG23 ILE A 41 10.134 -14.272 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.855 -9.979 -1.809 1.00 0.00 H new ATOM 0 HD12 ILE A 41 11.382 -9.707 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 41 12.733 -10.801 -0.497 1.00 0.00 H new ATOM 579 N ALA A 42 9.100 -13.686 2.771 1.00 0.00 N ATOM 580 CA ALA A 42 8.986 -14.187 4.131 1.00 0.00 C ATOM 581 C ALA A 42 10.288 -13.905 4.884 1.00 0.00 C ATOM 582 O ALA A 42 10.550 -14.509 5.922 1.00 0.00 O ATOM 583 CB ALA A 42 8.642 -15.677 4.098 1.00 0.00 C ATOM 0 H ALA A 42 9.166 -14.409 2.054 1.00 0.00 H new ATOM 0 HA ALA A 42 8.181 -13.678 4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.556 -16.053 5.117 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.695 -15.820 3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.429 -16.221 3.575 1.00 0.00 H new TER 589 ALA A 42