USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 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 NoAdj-H: A 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -0.0694 X(o=-0.11,f=-0.32) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -165:sc= -0.0427 (180deg=-0.426) USER MOD Single : A 1 ASP N :NH3+ -107:sc= -0.101 (180deg=-0.239) USER MOD Single : A 6 HIS : no HD1:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 8 SER OG : rot 120:sc= -0.172 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -1.06 X(o=-1.1,f=-1.1) USER MOD Single : A 15 GLN : amide:sc=-0.00043 K(o=-0.00043,f=-1.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00545 USER MOD Single : A 27 ASN : amide:sc= -0.398 K(o=-0.4,f=-1.6) USER MOD Single : A 28 LYS NZ :NH3+ -158:sc= -0.449 (180deg=-1.4!) USER MOD Single : A 35 SME CE :methyl 178:sc= 0 (180deg=-0.00779) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.269 19.409 8.948 1.00 0.00 N ATOM 2 CA ASP A 1 1.736 18.592 10.077 1.00 0.00 C ATOM 3 C ASP A 1 0.204 18.500 9.951 1.00 0.00 C ATOM 4 O ASP A 1 -0.529 18.726 10.895 1.00 0.00 O ATOM 5 CB ASP A 1 2.126 19.255 11.422 1.00 0.00 C ATOM 6 CG ASP A 1 3.660 19.328 11.525 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.217 18.366 12.030 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.188 20.340 11.092 1.00 0.00 O ATOM 0 H1 ASP A 1 2.749 18.787 8.266 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.484 19.902 8.475 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.946 20.108 9.315 1.00 0.00 H new ATOM 0 HA ASP A 1 2.159 17.588 10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.697 20.255 11.486 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.721 18.681 12.255 1.00 0.00 H new ATOM 15 N ALA A 2 -0.228 18.160 8.761 1.00 0.00 N ATOM 16 CA ALA A 2 -1.683 18.025 8.466 1.00 0.00 C ATOM 17 C ALA A 2 -1.862 17.198 7.185 1.00 0.00 C ATOM 18 O ALA A 2 -2.312 17.688 6.167 1.00 0.00 O ATOM 19 CB ALA A 2 -2.290 19.438 8.302 1.00 0.00 C ATOM 0 H ALA A 2 0.383 17.967 7.967 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.196 17.514 9.281 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.355 19.354 8.086 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.151 20.003 9.224 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.793 19.955 7.481 1.00 0.00 H new ATOM 25 N GLU A 3 -1.491 15.946 7.305 1.00 0.00 N ATOM 26 CA GLU A 3 -1.567 14.944 6.204 1.00 0.00 C ATOM 27 C GLU A 3 -1.278 15.520 4.803 1.00 0.00 C ATOM 28 O GLU A 3 -2.177 15.786 4.028 1.00 0.00 O ATOM 29 CB GLU A 3 -2.977 14.307 6.262 1.00 0.00 C ATOM 30 CG GLU A 3 -3.443 14.016 7.714 1.00 0.00 C ATOM 31 CD GLU A 3 -2.378 13.203 8.479 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.291 12.020 8.194 1.00 0.00 O ATOM 33 OE2 GLU A 3 -1.712 13.811 9.301 1.00 0.00 O ATOM 0 H GLU A 3 -1.118 15.563 8.174 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.782 14.204 6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.693 14.974 5.782 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.975 13.378 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.634 14.955 8.234 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.383 13.465 7.695 1.00 0.00 H new ATOM 40 N PHE A 4 -0.009 15.696 4.531 1.00 0.00 N ATOM 41 CA PHE A 4 0.436 16.246 3.216 1.00 0.00 C ATOM 42 C PHE A 4 -0.070 15.371 2.055 1.00 0.00 C ATOM 43 O PHE A 4 -0.169 14.167 2.195 1.00 0.00 O ATOM 44 CB PHE A 4 1.978 16.311 3.220 1.00 0.00 C ATOM 45 CG PHE A 4 2.590 14.899 3.298 1.00 0.00 C ATOM 46 CD1 PHE A 4 2.787 14.284 4.522 1.00 0.00 C ATOM 47 CD2 PHE A 4 2.950 14.227 2.144 1.00 0.00 C ATOM 48 CE1 PHE A 4 3.334 13.020 4.590 1.00 0.00 C ATOM 49 CE2 PHE A 4 3.497 12.962 2.211 1.00 0.00 C ATOM 50 CZ PHE A 4 3.689 12.358 3.434 1.00 0.00 C ATOM 0 H PHE A 4 0.750 15.477 5.177 1.00 0.00 H new ATOM 0 HA PHE A 4 0.021 17.244 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.327 16.813 2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.318 16.906 4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.510 14.798 5.431 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.802 14.696 1.183 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.484 12.548 5.550 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.775 12.445 1.304 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.117 11.368 3.487 1.00 0.00 H new ATOM 60 N ARG A 5 -0.372 16.014 0.952 1.00 0.00 N ATOM 61 CA ARG A 5 -0.880 15.306 -0.267 1.00 0.00 C ATOM 62 C ARG A 5 -2.048 14.367 0.104 1.00 0.00 C ATOM 63 O ARG A 5 -1.979 13.165 -0.065 1.00 0.00 O ATOM 64 CB ARG A 5 0.306 14.523 -0.888 1.00 0.00 C ATOM 65 CG ARG A 5 -0.071 14.019 -2.308 1.00 0.00 C ATOM 66 CD ARG A 5 0.602 12.653 -2.590 1.00 0.00 C ATOM 67 NE ARG A 5 -0.439 11.693 -3.080 1.00 0.00 N ATOM 68 CZ ARG A 5 -0.910 11.745 -4.302 1.00 0.00 C ATOM 69 NH1 ARG A 5 -0.481 12.648 -5.143 1.00 0.00 N ATOM 70 NH2 ARG A 5 -1.812 10.869 -4.648 1.00 0.00 N ATOM 0 H ARG A 5 -0.285 17.024 0.843 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.267 16.019 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.186 15.164 -0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.567 13.678 -0.251 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.154 13.923 -2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.243 14.748 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.390 12.767 -3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.072 12.270 -1.684 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.791 10.978 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.227 13.321 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.854 12.680 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.130 10.171 -3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.200 10.881 -5.591 1.00 0.00 H new ATOM 84 N HIS A 6 -3.089 14.978 0.609 1.00 0.00 N ATOM 85 CA HIS A 6 -4.311 14.237 1.026 1.00 0.00 C ATOM 86 C HIS A 6 -5.235 13.968 -0.179 1.00 0.00 C ATOM 87 O HIS A 6 -6.387 14.358 -0.205 1.00 0.00 O ATOM 88 CB HIS A 6 -5.006 15.082 2.097 1.00 0.00 C ATOM 89 CG HIS A 6 -5.826 14.176 3.019 1.00 0.00 C ATOM 90 ND1 HIS A 6 -5.367 13.584 4.071 1.00 0.00 N ATOM 91 CD2 HIS A 6 -7.156 13.793 2.963 1.00 0.00 C ATOM 92 CE1 HIS A 6 -6.309 12.893 4.628 1.00 0.00 C ATOM 93 NE2 HIS A 6 -7.439 12.994 3.973 1.00 0.00 N ATOM 0 H HIS A 6 -3.141 15.987 0.752 1.00 0.00 H new ATOM 0 HA HIS A 6 -4.051 13.259 1.431 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.265 15.632 2.677 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.655 15.821 1.626 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.858 14.103 2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.179 12.304 5.524 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -8.333 12.555 4.194 1.00 0.00 H new ATOM 101 N ASP A 7 -4.676 13.293 -1.152 1.00 0.00 N ATOM 102 CA ASP A 7 -5.414 12.938 -2.398 1.00 0.00 C ATOM 103 C ASP A 7 -6.669 12.105 -2.095 1.00 0.00 C ATOM 104 O ASP A 7 -6.698 11.368 -1.128 1.00 0.00 O ATOM 105 CB ASP A 7 -4.457 12.153 -3.311 1.00 0.00 C ATOM 106 CG ASP A 7 -3.940 10.901 -2.575 1.00 0.00 C ATOM 107 OD1 ASP A 7 -2.971 11.056 -1.849 1.00 0.00 O ATOM 108 OD2 ASP A 7 -4.544 9.862 -2.781 1.00 0.00 O ATOM 0 H ASP A 7 -3.710 12.965 -1.131 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.751 13.850 -2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.971 11.861 -4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.619 12.785 -3.604 1.00 0.00 H new ATOM 113 N SER A 8 -7.655 12.263 -2.945 1.00 0.00 N ATOM 114 CA SER A 8 -8.966 11.544 -2.826 1.00 0.00 C ATOM 115 C SER A 8 -9.746 12.011 -1.586 1.00 0.00 C ATOM 116 O SER A 8 -9.252 11.954 -0.476 1.00 0.00 O ATOM 117 CB SER A 8 -8.724 10.018 -2.734 1.00 0.00 C ATOM 118 OG SER A 8 -10.005 9.459 -2.983 1.00 0.00 O ATOM 0 H SER A 8 -7.602 12.887 -3.750 1.00 0.00 H new ATOM 0 HA SER A 8 -9.556 11.773 -3.713 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.991 9.684 -3.469 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.346 9.731 -1.753 1.00 0.00 H new ATOM 0 HG SER A 8 -9.963 8.886 -3.777 1.00 0.00 H new ATOM 124 N GLY A 9 -10.953 12.462 -1.821 1.00 0.00 N ATOM 125 CA GLY A 9 -11.817 12.948 -0.704 1.00 0.00 C ATOM 126 C GLY A 9 -12.235 11.789 0.206 1.00 0.00 C ATOM 127 O GLY A 9 -11.961 11.796 1.391 1.00 0.00 O ATOM 0 H GLY A 9 -11.379 12.514 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.280 13.697 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.704 13.435 -1.110 1.00 0.00 H new ATOM 131 N TYR A 10 -12.889 10.828 -0.393 1.00 0.00 N ATOM 132 CA TYR A 10 -13.375 9.622 0.333 1.00 0.00 C ATOM 133 C TYR A 10 -13.353 8.406 -0.604 1.00 0.00 C ATOM 134 O TYR A 10 -13.497 7.274 -0.183 1.00 0.00 O ATOM 135 CB TYR A 10 -14.791 9.924 0.817 1.00 0.00 C ATOM 136 CG TYR A 10 -15.206 8.947 1.927 1.00 0.00 C ATOM 137 CD1 TYR A 10 -14.843 9.177 3.240 1.00 0.00 C ATOM 138 CD2 TYR A 10 -15.954 7.824 1.627 1.00 0.00 C ATOM 139 CE1 TYR A 10 -15.222 8.300 4.236 1.00 0.00 C ATOM 140 CE2 TYR A 10 -16.332 6.948 2.622 1.00 0.00 C ATOM 141 CZ TYR A 10 -15.969 7.181 3.933 1.00 0.00 C ATOM 142 OH TYR A 10 -16.350 6.305 4.928 1.00 0.00 O ATOM 0 H TYR A 10 -13.112 10.832 -1.388 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.735 9.387 1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.843 10.947 1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.489 9.852 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.258 10.050 3.489 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.245 7.631 0.605 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.932 8.491 5.259 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.916 6.074 2.374 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.872 5.573 4.537 1.00 0.00 H new ATOM 152 N GLU A 11 -13.166 8.707 -1.861 1.00 0.00 N ATOM 153 CA GLU A 11 -13.112 7.697 -2.946 1.00 0.00 C ATOM 154 C GLU A 11 -11.752 6.980 -2.994 1.00 0.00 C ATOM 155 O GLU A 11 -11.395 6.403 -4.002 1.00 0.00 O ATOM 156 CB GLU A 11 -13.390 8.435 -4.265 1.00 0.00 C ATOM 157 CG GLU A 11 -14.711 9.250 -4.168 1.00 0.00 C ATOM 158 CD GLU A 11 -14.444 10.637 -3.541 1.00 0.00 C ATOM 159 OE1 GLU A 11 -13.696 11.388 -4.146 1.00 0.00 O ATOM 160 OE2 GLU A 11 -15.006 10.866 -2.481 1.00 0.00 O ATOM 0 H GLU A 11 -13.043 9.665 -2.190 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.857 6.921 -2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.560 9.103 -4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.458 7.717 -5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -15.145 9.370 -5.161 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -15.438 8.706 -3.566 1.00 0.00 H new ATOM 167 N VAL A 12 -11.033 7.036 -1.900 1.00 0.00 N ATOM 168 CA VAL A 12 -9.697 6.382 -1.820 1.00 0.00 C ATOM 169 C VAL A 12 -9.828 4.849 -1.847 1.00 0.00 C ATOM 170 O VAL A 12 -10.913 4.310 -1.952 1.00 0.00 O ATOM 171 CB VAL A 12 -9.011 6.901 -0.513 1.00 0.00 C ATOM 172 CG1 VAL A 12 -9.704 6.355 0.753 1.00 0.00 C ATOM 173 CG2 VAL A 12 -7.499 6.572 -0.486 1.00 0.00 C ATOM 0 H VAL A 12 -11.323 7.516 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.083 6.637 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.119 7.986 -0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.198 6.739 1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -10.746 6.674 0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.658 5.266 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.061 6.950 0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.361 5.492 -0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.009 7.042 -1.339 1.00 0.00 H new ATOM 183 N HIS A 13 -8.697 4.205 -1.744 1.00 0.00 N ATOM 184 CA HIS A 13 -8.613 2.723 -1.754 1.00 0.00 C ATOM 185 C HIS A 13 -8.300 2.235 -0.337 1.00 0.00 C ATOM 186 O HIS A 13 -7.428 1.414 -0.116 1.00 0.00 O ATOM 187 CB HIS A 13 -7.512 2.320 -2.762 1.00 0.00 C ATOM 188 CG HIS A 13 -7.780 0.904 -3.292 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.502 0.502 -4.488 1.00 0.00 N ATOM 190 CD2 HIS A 13 -8.340 -0.208 -2.683 1.00 0.00 C ATOM 191 CE1 HIS A 13 -7.849 -0.739 -4.624 1.00 0.00 C ATOM 192 NE2 HIS A 13 -8.375 -1.221 -3.526 1.00 0.00 N ATOM 0 H HIS A 13 -7.794 4.669 -1.650 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.553 2.265 -2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.488 3.029 -3.590 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.535 2.358 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.697 -0.240 -1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.720 -1.307 -5.533 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.730 -2.163 -3.361 1.00 0.00 H new ATOM 200 N HIS A 14 -9.056 2.797 0.574 1.00 0.00 N ATOM 201 CA HIS A 14 -8.950 2.485 2.037 1.00 0.00 C ATOM 202 C HIS A 14 -8.911 0.961 2.265 1.00 0.00 C ATOM 203 O HIS A 14 -9.923 0.302 2.409 1.00 0.00 O ATOM 204 CB HIS A 14 -10.167 3.121 2.758 1.00 0.00 C ATOM 205 CG HIS A 14 -11.469 2.838 1.991 1.00 0.00 C ATOM 206 ND1 HIS A 14 -12.236 1.817 2.187 1.00 0.00 N ATOM 207 CD2 HIS A 14 -12.096 3.545 0.979 1.00 0.00 C ATOM 208 CE1 HIS A 14 -13.247 1.870 1.382 1.00 0.00 C ATOM 209 NE2 HIS A 14 -13.202 2.928 0.612 1.00 0.00 N ATOM 0 H HIS A 14 -9.773 3.489 0.354 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.026 2.898 2.441 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.243 2.724 3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -10.020 4.197 2.848 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -12.069 1.081 2.873 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -11.732 4.468 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -14.034 1.131 1.349 1.00 0.00 H new ATOM 217 N GLN A 15 -7.702 0.470 2.285 1.00 0.00 N ATOM 218 CA GLN A 15 -7.407 -0.976 2.485 1.00 0.00 C ATOM 219 C GLN A 15 -5.879 -1.069 2.444 1.00 0.00 C ATOM 220 O GLN A 15 -5.246 -1.677 3.286 1.00 0.00 O ATOM 221 CB GLN A 15 -8.058 -1.779 1.327 1.00 0.00 C ATOM 222 CG GLN A 15 -7.427 -3.174 1.170 1.00 0.00 C ATOM 223 CD GLN A 15 -8.016 -3.833 -0.082 1.00 0.00 C ATOM 224 OE1 GLN A 15 -7.585 -3.585 -1.190 1.00 0.00 O ATOM 225 NE2 GLN A 15 -9.004 -4.676 0.050 1.00 0.00 N ATOM 0 H GLN A 15 -6.867 1.043 2.165 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.798 -1.380 3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.127 -1.883 1.513 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.949 -1.225 0.395 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.344 -3.092 1.082 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.630 -3.783 2.051 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.372 -4.890 0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.408 -5.121 -0.774 1.00 0.00 H new ATOM 234 N LYS A 16 -5.339 -0.430 1.435 1.00 0.00 N ATOM 235 CA LYS A 16 -3.864 -0.407 1.228 1.00 0.00 C ATOM 236 C LYS A 16 -3.162 0.307 2.395 1.00 0.00 C ATOM 237 O LYS A 16 -1.956 0.239 2.527 1.00 0.00 O ATOM 238 CB LYS A 16 -3.577 0.315 -0.109 1.00 0.00 C ATOM 239 CG LYS A 16 -3.620 -0.695 -1.283 1.00 0.00 C ATOM 240 CD LYS A 16 -5.075 -1.151 -1.562 1.00 0.00 C ATOM 241 CE LYS A 16 -5.104 -2.030 -2.826 1.00 0.00 C ATOM 242 NZ LYS A 16 -4.755 -1.221 -4.029 1.00 0.00 N ATOM 0 H LYS A 16 -5.872 0.085 0.735 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.477 -1.425 1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.313 1.103 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.599 0.795 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.199 -0.237 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.001 -1.561 -1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.462 -1.709 -0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.720 -0.283 -1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.401 -2.856 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.094 -2.468 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.020 -1.744 -4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.269 -0.318 -4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.732 -1.037 -4.038 1.00 0.00 H new ATOM 256 N LEU A 17 -3.948 0.972 3.209 1.00 0.00 N ATOM 257 CA LEU A 17 -3.421 1.719 4.397 1.00 0.00 C ATOM 258 C LEU A 17 -2.424 0.876 5.208 1.00 0.00 C ATOM 259 O LEU A 17 -1.485 1.406 5.770 1.00 0.00 O ATOM 260 CB LEU A 17 -4.617 2.135 5.292 1.00 0.00 C ATOM 261 CG LEU A 17 -5.509 0.900 5.666 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.289 0.515 7.146 1.00 0.00 C ATOM 263 CD2 LEU A 17 -6.998 1.245 5.451 1.00 0.00 C ATOM 0 H LEU A 17 -4.960 1.029 3.096 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.885 2.600 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.246 2.606 6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.221 2.878 4.772 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.230 0.062 5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.913 -0.343 7.395 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.241 0.260 7.304 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.558 1.356 7.785 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.613 0.384 5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.271 2.090 6.083 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.164 1.505 4.406 1.00 0.00 H new ATOM 275 N VAL A 18 -2.662 -0.413 5.240 1.00 0.00 N ATOM 276 CA VAL A 18 -1.770 -1.334 5.987 1.00 0.00 C ATOM 277 C VAL A 18 -0.358 -1.288 5.379 1.00 0.00 C ATOM 278 O VAL A 18 0.602 -0.985 6.054 1.00 0.00 O ATOM 279 CB VAL A 18 -2.393 -2.761 5.913 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.780 -2.711 6.570 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.577 -3.252 4.456 1.00 0.00 C ATOM 0 H VAL A 18 -3.448 -0.865 4.772 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.679 -1.041 7.033 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.715 -3.448 6.420 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.237 -3.700 6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.679 -2.399 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.410 -1.999 6.037 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.014 -4.251 4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.238 -2.569 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.608 -3.283 3.957 1.00 0.00 H new ATOM 291 N PHE A 19 -0.272 -1.575 4.106 1.00 0.00 N ATOM 292 CA PHE A 19 1.038 -1.570 3.388 1.00 0.00 C ATOM 293 C PHE A 19 1.686 -0.181 3.471 1.00 0.00 C ATOM 294 O PHE A 19 2.877 -0.050 3.680 1.00 0.00 O ATOM 295 CB PHE A 19 0.794 -1.952 1.915 1.00 0.00 C ATOM 296 CG PHE A 19 -0.066 -3.225 1.839 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.378 -4.418 2.382 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.303 -3.188 1.225 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.403 -5.553 2.309 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.086 -4.322 1.150 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.636 -5.505 1.693 1.00 0.00 C ATOM 0 H PHE A 19 -1.072 -1.818 3.522 1.00 0.00 H new ATOM 0 HA PHE A 19 1.713 -2.290 3.852 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.294 -1.134 1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.746 -2.115 1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.342 -4.461 2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.661 -2.262 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.048 -6.480 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.051 -4.282 0.666 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.248 -6.393 1.637 1.00 0.00 H new ATOM 311 N PHE A 20 0.854 0.812 3.300 1.00 0.00 N ATOM 312 CA PHE A 20 1.299 2.238 3.348 1.00 0.00 C ATOM 313 C PHE A 20 2.173 2.584 4.567 1.00 0.00 C ATOM 314 O PHE A 20 2.823 3.613 4.559 1.00 0.00 O ATOM 315 CB PHE A 20 0.043 3.136 3.336 1.00 0.00 C ATOM 316 CG PHE A 20 -0.130 3.764 1.943 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.607 4.879 1.586 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.019 3.225 1.031 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.458 5.445 0.337 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.170 3.791 -0.218 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.431 4.902 -0.566 1.00 0.00 C ATOM 0 H PHE A 20 -0.143 0.691 3.124 1.00 0.00 H new ATOM 0 HA PHE A 20 1.929 2.409 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.839 2.549 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.136 3.918 4.089 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.304 5.309 2.290 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.599 2.354 1.299 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.038 6.315 0.066 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.867 3.364 -0.924 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.548 5.346 -1.544 1.00 0.00 H new ATOM 331 N ALA A 21 2.166 1.734 5.567 1.00 0.00 N ATOM 332 CA ALA A 21 2.980 1.968 6.791 1.00 0.00 C ATOM 333 C ALA A 21 3.876 0.764 7.081 1.00 0.00 C ATOM 334 O ALA A 21 5.038 0.919 7.405 1.00 0.00 O ATOM 335 CB ALA A 21 2.034 2.225 7.973 1.00 0.00 C ATOM 0 H ALA A 21 1.618 0.874 5.581 1.00 0.00 H new ATOM 0 HA ALA A 21 3.623 2.835 6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.619 2.398 8.876 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.421 3.102 7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.390 1.358 8.119 1.00 0.00 H new ATOM 341 N GLU A 22 3.315 -0.406 6.959 1.00 0.00 N ATOM 342 CA GLU A 22 4.088 -1.644 7.211 1.00 0.00 C ATOM 343 C GLU A 22 5.061 -1.886 6.065 1.00 0.00 C ATOM 344 O GLU A 22 6.248 -2.045 6.274 1.00 0.00 O ATOM 345 CB GLU A 22 3.115 -2.801 7.335 1.00 0.00 C ATOM 346 CG GLU A 22 2.120 -2.526 8.471 1.00 0.00 C ATOM 347 CD GLU A 22 0.741 -3.169 8.197 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.718 -4.291 7.713 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.228 -2.491 8.494 1.00 0.00 O ATOM 0 H GLU A 22 2.342 -0.554 6.692 1.00 0.00 H new ATOM 0 HA GLU A 22 4.663 -1.550 8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.579 -2.939 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.658 -3.725 7.531 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.522 -2.913 9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.000 -1.450 8.596 1.00 0.00 H new ATOM 356 N ASP A 23 4.535 -1.902 4.869 1.00 0.00 N ATOM 357 CA ASP A 23 5.411 -2.135 3.695 1.00 0.00 C ATOM 358 C ASP A 23 6.411 -1.013 3.495 1.00 0.00 C ATOM 359 O ASP A 23 7.539 -1.310 3.171 1.00 0.00 O ATOM 360 CB ASP A 23 4.555 -2.286 2.440 1.00 0.00 C ATOM 361 CG ASP A 23 4.947 -3.579 1.701 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.063 -3.607 1.205 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.107 -4.464 1.676 1.00 0.00 O ATOM 0 H ASP A 23 3.546 -1.765 4.660 1.00 0.00 H new ATOM 0 HA ASP A 23 5.974 -3.049 3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.499 -2.314 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.694 -1.425 1.786 1.00 0.00 H new ATOM 368 N VAL A 24 6.022 0.227 3.681 1.00 0.00 N ATOM 369 CA VAL A 24 7.025 1.316 3.484 1.00 0.00 C ATOM 370 C VAL A 24 8.161 1.062 4.479 1.00 0.00 C ATOM 371 O VAL A 24 9.323 1.271 4.187 1.00 0.00 O ATOM 372 CB VAL A 24 6.367 2.683 3.746 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.225 2.868 2.744 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.803 2.798 5.159 1.00 0.00 C ATOM 0 H VAL A 24 5.084 0.524 3.952 1.00 0.00 H new ATOM 0 HA VAL A 24 7.408 1.324 2.463 1.00 0.00 H new ATOM 0 HB VAL A 24 7.132 3.451 3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.745 3.832 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.622 2.833 1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.493 2.071 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.350 3.781 5.291 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.048 2.027 5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.607 2.668 5.883 1.00 0.00 H new ATOM 384 N GLY A 25 7.741 0.606 5.633 1.00 0.00 N ATOM 385 CA GLY A 25 8.688 0.286 6.736 1.00 0.00 C ATOM 386 C GLY A 25 9.683 -0.780 6.250 1.00 0.00 C ATOM 387 O GLY A 25 10.880 -0.601 6.380 1.00 0.00 O ATOM 0 H GLY A 25 6.760 0.440 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.221 1.185 7.047 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.142 -0.078 7.607 1.00 0.00 H new ATOM 391 N SER A 26 9.142 -1.848 5.707 1.00 0.00 N ATOM 392 CA SER A 26 9.981 -2.972 5.185 1.00 0.00 C ATOM 393 C SER A 26 10.927 -2.490 4.072 1.00 0.00 C ATOM 394 O SER A 26 12.116 -2.741 4.098 1.00 0.00 O ATOM 395 CB SER A 26 9.050 -4.071 4.635 1.00 0.00 C ATOM 396 OG SER A 26 8.139 -4.328 5.695 1.00 0.00 O ATOM 0 H SER A 26 8.137 -1.988 5.603 1.00 0.00 H new ATOM 0 HA SER A 26 10.592 -3.363 5.999 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.530 -3.738 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.609 -4.967 4.366 1.00 0.00 H new ATOM 0 HG SER A 26 7.505 -5.023 5.420 1.00 0.00 H new ATOM 402 N ASN A 27 10.339 -1.807 3.127 1.00 0.00 N ATOM 403 CA ASN A 27 11.058 -1.243 1.955 1.00 0.00 C ATOM 404 C ASN A 27 11.882 -0.011 2.360 1.00 0.00 C ATOM 405 O ASN A 27 12.021 0.284 3.533 1.00 0.00 O ATOM 406 CB ASN A 27 10.026 -0.860 0.889 1.00 0.00 C ATOM 407 CG ASN A 27 8.957 -1.933 0.671 1.00 0.00 C ATOM 408 OD1 ASN A 27 9.088 -3.083 1.043 1.00 0.00 O ATOM 409 ND2 ASN A 27 7.867 -1.571 0.058 1.00 0.00 N ATOM 0 H ASN A 27 9.338 -1.610 3.124 1.00 0.00 H new ATOM 0 HA ASN A 27 11.747 -1.989 1.559 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.542 0.072 1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.540 -0.672 -0.054 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.126 -2.252 -0.109 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.754 -0.607 -0.255 1.00 0.00 H new ATOM 416 N LYS A 28 12.404 0.668 1.364 1.00 0.00 N ATOM 417 CA LYS A 28 13.228 1.889 1.581 1.00 0.00 C ATOM 418 C LYS A 28 14.364 1.543 2.537 1.00 0.00 C ATOM 419 O LYS A 28 14.431 1.998 3.660 1.00 0.00 O ATOM 420 CB LYS A 28 12.296 3.013 2.142 1.00 0.00 C ATOM 421 CG LYS A 28 12.418 4.230 1.211 1.00 0.00 C ATOM 422 CD LYS A 28 11.943 5.503 1.944 1.00 0.00 C ATOM 423 CE LYS A 28 12.324 6.747 1.121 1.00 0.00 C ATOM 424 NZ LYS A 28 12.278 7.960 1.986 1.00 0.00 N ATOM 0 H LYS A 28 12.286 0.414 0.383 1.00 0.00 H new ATOM 0 HA LYS A 28 13.674 2.251 0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.263 2.667 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.586 3.279 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.452 4.350 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.821 4.073 0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.863 5.469 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.398 5.556 2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.323 6.625 0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.639 6.862 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.164 8.806 1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.475 7.887 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.163 8.034 2.527 1.00 0.00 H new ATOM 438 N GLY A 29 15.223 0.706 2.017 1.00 0.00 N ATOM 439 CA GLY A 29 16.422 0.224 2.772 1.00 0.00 C ATOM 440 C GLY A 29 16.080 -0.249 4.195 1.00 0.00 C ATOM 441 O GLY A 29 16.927 -0.245 5.065 1.00 0.00 O ATOM 0 H GLY A 29 15.142 0.325 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 29 16.886 -0.596 2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.157 1.027 2.828 1.00 0.00 H new ATOM 445 N ALA A 30 14.842 -0.643 4.378 1.00 0.00 N ATOM 446 CA ALA A 30 14.350 -1.131 5.703 1.00 0.00 C ATOM 447 C ALA A 30 14.640 -0.135 6.843 1.00 0.00 C ATOM 448 O ALA A 30 14.940 -0.535 7.949 1.00 0.00 O ATOM 449 CB ALA A 30 15.014 -2.498 5.994 1.00 0.00 C ATOM 0 H ALA A 30 14.135 -0.646 3.643 1.00 0.00 H new ATOM 0 HA ALA A 30 13.266 -1.233 5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.668 -2.873 6.957 1.00 0.00 H new ATOM 0 HB2 ALA A 30 14.745 -3.207 5.211 1.00 0.00 H new ATOM 0 HB3 ALA A 30 16.097 -2.378 6.019 1.00 0.00 H new ATOM 455 N ILE A 31 14.541 1.140 6.537 1.00 0.00 N ATOM 456 CA ILE A 31 14.791 2.225 7.545 1.00 0.00 C ATOM 457 C ILE A 31 14.213 1.922 8.942 1.00 0.00 C ATOM 458 O ILE A 31 14.766 2.366 9.930 1.00 0.00 O ATOM 459 CB ILE A 31 14.195 3.528 6.973 1.00 0.00 C ATOM 460 CG1 ILE A 31 15.113 4.025 5.828 1.00 0.00 C ATOM 461 CG2 ILE A 31 14.086 4.645 8.047 1.00 0.00 C ATOM 462 CD1 ILE A 31 14.318 4.899 4.843 1.00 0.00 C ATOM 0 H ILE A 31 14.291 1.481 5.609 1.00 0.00 H new ATOM 0 HA ILE A 31 15.866 2.311 7.702 1.00 0.00 H new ATOM 0 HB ILE A 31 13.188 3.312 6.615 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.944 4.596 6.242 1.00 0.00 H new ATOM 0 HG13 ILE A 31 15.543 3.172 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 31 13.661 5.542 7.597 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.443 4.307 8.859 1.00 0.00 H new ATOM 0 HG23 ILE A 31 15.078 4.871 8.439 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.978 5.240 4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.502 4.316 4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.910 5.762 5.370 1.00 0.00 H new ATOM 474 N ILE A 32 13.131 1.180 8.973 1.00 0.00 N ATOM 475 CA ILE A 32 12.458 0.802 10.260 1.00 0.00 C ATOM 476 C ILE A 32 13.466 0.314 11.326 1.00 0.00 C ATOM 477 O ILE A 32 13.257 0.504 12.508 1.00 0.00 O ATOM 478 CB ILE A 32 11.400 -0.301 9.930 1.00 0.00 C ATOM 479 CG1 ILE A 32 10.539 -0.661 11.193 1.00 0.00 C ATOM 480 CG2 ILE A 32 12.055 -1.552 9.273 1.00 0.00 C ATOM 481 CD1 ILE A 32 11.102 -1.863 11.992 1.00 0.00 C ATOM 0 H ILE A 32 12.674 0.811 8.139 1.00 0.00 H new ATOM 0 HA ILE A 32 11.975 1.678 10.692 1.00 0.00 H new ATOM 0 HB ILE A 32 10.714 0.108 9.188 1.00 0.00 H new ATOM 0 HG12 ILE A 32 10.484 0.209 11.848 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.520 -0.887 10.878 1.00 0.00 H new ATOM 0 HG21 ILE A 32 11.287 -2.295 9.059 1.00 0.00 H new ATOM 0 HG22 ILE A 32 12.546 -1.260 8.345 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.791 -1.977 9.955 1.00 0.00 H new ATOM 0 HD11 ILE A 32 10.462 -2.060 12.852 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.131 -2.744 11.351 1.00 0.00 H new ATOM 0 HD13 ILE A 32 12.110 -1.631 12.336 1.00 0.00 H new ATOM 493 N GLY A 33 14.526 -0.297 10.858 1.00 0.00 N ATOM 494 CA GLY A 33 15.599 -0.827 11.749 1.00 0.00 C ATOM 495 C GLY A 33 16.945 -0.580 11.058 1.00 0.00 C ATOM 496 O GLY A 33 17.785 -1.457 10.999 1.00 0.00 O ATOM 0 H GLY A 33 14.695 -0.454 9.864 1.00 0.00 H new ATOM 0 HA2 GLY A 33 15.570 -0.330 12.719 1.00 0.00 H new ATOM 0 HA3 GLY A 33 15.453 -1.892 11.932 1.00 0.00 H new ATOM 500 N LEU A 34 17.098 0.622 10.557 1.00 0.00 N ATOM 501 CA LEU A 34 18.342 1.030 9.851 1.00 0.00 C ATOM 502 C LEU A 34 18.357 2.560 9.714 1.00 0.00 C ATOM 503 O LEU A 34 17.693 3.123 8.864 1.00 0.00 O ATOM 504 CB LEU A 34 18.384 0.368 8.445 1.00 0.00 C ATOM 505 CG LEU A 34 19.775 0.618 7.788 1.00 0.00 C ATOM 506 CD1 LEU A 34 20.781 -0.450 8.271 1.00 0.00 C ATOM 507 CD2 LEU A 34 19.648 0.535 6.253 1.00 0.00 C ATOM 0 H LEU A 34 16.389 1.353 10.613 1.00 0.00 H new ATOM 0 HA LEU A 34 19.215 0.707 10.418 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.199 -0.703 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 34 17.595 0.779 7.815 1.00 0.00 H new ATOM 0 HG LEU A 34 20.129 1.609 8.073 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.752 -0.271 7.809 1.00 0.00 H new ATOM 0 HD12 LEU A 34 20.879 -0.393 9.355 1.00 0.00 H new ATOM 0 HD13 LEU A 34 20.423 -1.440 7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 34 20.623 0.710 5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 34 19.288 -0.454 5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.943 1.290 5.905 1.00 0.00 H new HETATM 519 N SME A 35 19.121 3.185 10.571 1.00 0.00 N HETATM 520 CA SME A 35 19.240 4.671 10.559 1.00 0.00 C HETATM 521 CB SME A 35 19.970 5.115 11.846 1.00 0.00 C HETATM 522 CG SME A 35 19.044 4.921 13.062 1.00 0.00 C HETATM 523 S SME A 35 19.966 5.282 14.567 1.00 0.00 S HETATM 524 OE SME A 35 19.198 4.742 15.712 1.00 0.00 O HETATM 525 CE SME A 35 19.777 7.073 14.570 1.00 0.00 C HETATM 526 C SME A 35 20.013 5.136 9.311 1.00 0.00 C HETATM 527 O SME A 35 21.224 5.257 9.329 1.00 0.00 O HETATM 0 HG3 SME A 35 18.178 5.579 12.984 1.00 0.00 H new HETATM 0 HG2 SME A 35 18.666 3.899 13.088 1.00 0.00 H new HETATM 0 HE3 SME A 35 20.256 7.488 15.457 1.00 0.00 H new HETATM 0 HE2 SME A 35 20.243 7.490 13.677 1.00 0.00 H new HETATM 0 HE1 SME A 35 18.717 7.327 14.578 1.00 0.00 H new HETATM 0 HB3 SME A 35 20.883 4.535 11.976 1.00 0.00 H new HETATM 0 HB2 SME A 35 20.266 6.161 11.765 1.00 0.00 H new HETATM 0 HA SME A 35 18.248 5.122 10.525 1.00 0.00 H new HETATM 0 H SME A 35 19.497 2.650 11.354 1.00 0.00 H new ATOM 537 N VAL A 36 19.274 5.383 8.258 1.00 0.00 N ATOM 538 CA VAL A 36 19.876 5.844 6.971 1.00 0.00 C ATOM 539 C VAL A 36 20.543 7.227 7.140 1.00 0.00 C ATOM 540 O VAL A 36 21.441 7.571 6.397 1.00 0.00 O ATOM 541 CB VAL A 36 18.740 5.868 5.919 1.00 0.00 C ATOM 542 CG1 VAL A 36 19.090 6.740 4.688 1.00 0.00 C ATOM 543 CG2 VAL A 36 18.471 4.423 5.440 1.00 0.00 C ATOM 0 H VAL A 36 18.259 5.282 8.237 1.00 0.00 H new ATOM 0 HA VAL A 36 20.667 5.169 6.644 1.00 0.00 H new ATOM 0 HB VAL A 36 17.861 6.301 6.395 1.00 0.00 H new ATOM 0 HG11 VAL A 36 18.260 6.722 3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 36 19.272 7.766 5.009 1.00 0.00 H new ATOM 0 HG13 VAL A 36 19.985 6.347 4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 36 17.672 4.428 4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 36 19.377 4.013 4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 36 18.174 3.808 6.289 1.00 0.00 H new ATOM 553 N GLY A 37 20.076 7.967 8.115 1.00 0.00 N ATOM 554 CA GLY A 37 20.629 9.330 8.393 1.00 0.00 C ATOM 555 C GLY A 37 19.815 10.416 7.684 1.00 0.00 C ATOM 556 O GLY A 37 20.345 11.450 7.326 1.00 0.00 O ATOM 0 H GLY A 37 19.323 7.680 8.740 1.00 0.00 H new ATOM 0 HA2 GLY A 37 20.626 9.514 9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 37 21.667 9.378 8.064 1.00 0.00 H new ATOM 560 N GLY A 38 18.547 10.142 7.506 1.00 0.00 N ATOM 561 CA GLY A 38 17.628 11.105 6.830 1.00 0.00 C ATOM 562 C GLY A 38 18.071 11.421 5.398 1.00 0.00 C ATOM 563 O GLY A 38 18.009 12.554 4.961 1.00 0.00 O ATOM 0 H GLY A 38 18.103 9.274 7.807 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.620 10.691 6.813 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.584 12.029 7.407 1.00 0.00 H new ATOM 567 N VAL A 39 18.502 10.388 4.721 1.00 0.00 N ATOM 568 CA VAL A 39 18.974 10.499 3.313 1.00 0.00 C ATOM 569 C VAL A 39 17.940 9.782 2.428 1.00 0.00 C ATOM 570 O VAL A 39 18.275 9.063 1.505 1.00 0.00 O ATOM 571 CB VAL A 39 20.387 9.836 3.204 1.00 0.00 C ATOM 572 CG1 VAL A 39 21.077 10.306 1.901 1.00 0.00 C ATOM 573 CG2 VAL A 39 21.275 10.258 4.400 1.00 0.00 C ATOM 0 H VAL A 39 18.546 9.443 5.101 1.00 0.00 H new ATOM 0 HA VAL A 39 19.066 11.536 2.990 1.00 0.00 H new ATOM 0 HB VAL A 39 20.261 8.753 3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 39 22.062 9.845 1.824 1.00 0.00 H new ATOM 0 HG12 VAL A 39 20.471 10.014 1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 39 21.185 11.391 1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 39 22.254 9.788 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 39 21.391 11.342 4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 39 20.806 9.941 5.331 1.00 0.00 H new ATOM 583 N VAL A 40 16.698 10.028 2.770 1.00 0.00 N ATOM 584 CA VAL A 40 15.510 9.450 2.063 1.00 0.00 C ATOM 585 C VAL A 40 15.555 7.901 2.068 1.00 0.00 C ATOM 586 O VAL A 40 14.985 7.373 3.006 1.00 0.00 O ATOM 587 CB VAL A 40 15.488 10.038 0.603 1.00 0.00 C ATOM 588 CG1 VAL A 40 14.224 9.559 -0.150 1.00 0.00 C ATOM 589 CG2 VAL A 40 15.457 11.583 0.676 1.00 0.00 C ATOM 590 OXT VAL A 40 16.139 7.320 1.165 1.00 0.00 O ATOM 0 H VAL A 40 16.449 10.637 3.550 1.00 0.00 H new ATOM 0 HA VAL A 40 14.589 9.724 2.579 1.00 0.00 H new ATOM 0 HB VAL A 40 16.378 9.697 0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 40 14.222 9.973 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 40 14.224 8.470 -0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 40 13.334 9.895 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 40 15.442 11.995 -0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 40 14.564 11.904 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 40 16.343 11.940 1.200 1.00 0.00 H new TER 600 VAL A 40