USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 458 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 Set 1.1: A 22 SER OG : rot -174:sc= 0.787 USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -0.233 F(o=-1!,f=0.55) USER MOD Set 2.1: A 27 THR OG1 : rot -49:sc= 1.11 USER MOD Set 2.2: A 44 TYR OH : rot 180:sc= -0.477 USER MOD Set 3.1: A 10 LYS NZ :NH3+ -126:sc= 1.65 (180deg=0.767) USER MOD Set 3.2: A 57 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0259 (180deg=0) USER MOD Single : A 2 SER OG : rot -39:sc= 1.23 USER MOD Single : A 4 ASN : amide:sc= -0.998 K(o=-1,f=-3!) USER MOD Single : A 5 MET CE :methyl -172:sc= -5.12! (180deg=-5.31!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0636 K(o=-0.064,f=-4.1!) USER MOD Single : A 13 TYR OH : rot -134:sc= 1.27 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -115:sc= -2.5! (180deg=-4.02!) USER MOD Single : A 34 LYS NZ :NH3+ -171:sc= 1.09 (180deg=0.67) USER MOD Single : A 35 CYS SG : rot 150:sc= 1.23 USER MOD Single : A 36 SER OG : rot 180:sc= 0.017 USER MOD Single : A 43 SER OG : rot 113:sc= -2.26! USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.151 F(o=-1.6!,f=-0.15) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.972 -3.283 1.107 1.00 0.00 N ATOM 2 CA GLY A 1 -17.705 -3.698 0.464 1.00 0.00 C ATOM 3 C GLY A 1 -16.522 -3.559 1.391 1.00 0.00 C ATOM 4 O GLY A 1 -16.647 -3.741 2.604 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.713 -3.983 0.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.835 -3.220 2.136 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.260 -2.354 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.788 -4.734 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.538 -3.095 -0.428 1.00 0.00 H new ATOM 8 N SER A 2 -15.375 -3.227 0.819 1.00 0.00 N ATOM 9 CA SER A 2 -14.152 -3.062 1.582 1.00 0.00 C ATOM 10 C SER A 2 -14.215 -1.793 2.441 1.00 0.00 C ATOM 11 O SER A 2 -15.053 -0.917 2.218 1.00 0.00 O ATOM 12 CB SER A 2 -12.961 -3.011 0.626 1.00 0.00 C ATOM 13 OG SER A 2 -12.966 -4.125 -0.259 1.00 0.00 O ATOM 0 H SER A 2 -15.268 -3.065 -0.182 1.00 0.00 H new ATOM 0 HA SER A 2 -14.033 -3.912 2.255 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.992 -2.086 0.051 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.033 -3.001 1.197 1.00 0.00 H new ATOM 0 HG SER A 2 -13.247 -4.928 0.228 1.00 0.00 H new ATOM 19 N LEU A 3 -13.317 -1.699 3.412 1.00 0.00 N ATOM 20 CA LEU A 3 -13.351 -0.617 4.393 1.00 0.00 C ATOM 21 C LEU A 3 -12.813 0.692 3.816 1.00 0.00 C ATOM 22 O LEU A 3 -13.370 1.760 4.073 1.00 0.00 O ATOM 23 CB LEU A 3 -12.539 -1.007 5.631 1.00 0.00 C ATOM 24 CG LEU A 3 -13.015 -2.267 6.356 1.00 0.00 C ATOM 25 CD1 LEU A 3 -12.080 -2.612 7.500 1.00 0.00 C ATOM 26 CD2 LEU A 3 -14.432 -2.085 6.869 1.00 0.00 C ATOM 0 H LEU A 3 -12.552 -2.361 3.544 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.393 -0.457 4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.500 -1.150 5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.558 -0.174 6.334 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.008 -3.092 5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.436 -3.511 8.003 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.077 -2.787 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.054 -1.786 8.210 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.753 -2.992 7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.462 -1.245 7.564 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.100 -1.887 6.031 1.00 0.00 H new ATOM 38 N ASN A 4 -11.732 0.593 3.045 1.00 0.00 N ATOM 39 CA ASN A 4 -11.067 1.761 2.457 1.00 0.00 C ATOM 40 C ASN A 4 -10.465 2.649 3.539 1.00 0.00 C ATOM 41 O ASN A 4 -11.095 3.599 4.007 1.00 0.00 O ATOM 42 CB ASN A 4 -12.012 2.586 1.574 1.00 0.00 C ATOM 43 CG ASN A 4 -12.426 1.859 0.311 1.00 0.00 C ATOM 44 OD1 ASN A 4 -11.738 1.922 -0.706 1.00 0.00 O ATOM 45 ND2 ASN A 4 -13.554 1.170 0.361 1.00 0.00 N ATOM 0 H ASN A 4 -11.291 -0.296 2.809 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.268 1.377 1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.903 2.844 2.147 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.524 3.522 1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.881 0.666 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -14.097 1.142 1.224 1.00 0.00 H new ATOM 52 N MET A 5 -9.249 2.320 3.946 1.00 0.00 N ATOM 53 CA MET A 5 -8.552 3.077 4.976 1.00 0.00 C ATOM 54 C MET A 5 -7.345 3.789 4.378 1.00 0.00 C ATOM 55 O MET A 5 -6.447 3.146 3.845 1.00 0.00 O ATOM 56 CB MET A 5 -8.086 2.141 6.098 1.00 0.00 C ATOM 57 CG MET A 5 -7.561 2.863 7.335 1.00 0.00 C ATOM 58 SD MET A 5 -8.856 3.252 8.540 1.00 0.00 S ATOM 59 CE MET A 5 -9.858 4.440 7.651 1.00 0.00 C ATOM 0 H MET A 5 -8.721 1.529 3.577 1.00 0.00 H new ATOM 0 HA MET A 5 -9.240 3.816 5.387 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.918 1.500 6.390 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.302 1.490 5.711 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.802 2.244 7.814 1.00 0.00 H new ATOM 0 HG3 MET A 5 -7.071 3.787 7.028 1.00 0.00 H new ATOM 0 HE1 MET A 5 -10.602 4.865 8.325 1.00 0.00 H new ATOM 0 HE2 MET A 5 -9.222 5.236 7.265 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.361 3.943 6.822 1.00 0.00 H new ATOM 69 N PRO A 6 -7.311 5.123 4.438 1.00 0.00 N ATOM 70 CA PRO A 6 -6.164 5.901 3.971 1.00 0.00 C ATOM 71 C PRO A 6 -4.944 5.710 4.869 1.00 0.00 C ATOM 72 O PRO A 6 -5.038 5.812 6.094 1.00 0.00 O ATOM 73 CB PRO A 6 -6.654 7.355 4.027 1.00 0.00 C ATOM 74 CG PRO A 6 -8.133 7.271 4.213 1.00 0.00 C ATOM 75 CD PRO A 6 -8.385 5.986 4.939 1.00 0.00 C ATOM 0 HA PRO A 6 -5.843 5.595 2.975 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.185 7.896 4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.403 7.889 3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.503 8.122 4.785 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.648 7.284 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.332 6.114 6.020 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.371 5.579 4.714 1.00 0.00 H new ATOM 83 N ALA A 7 -3.803 5.438 4.256 1.00 0.00 N ATOM 84 CA ALA A 7 -2.565 5.214 4.988 1.00 0.00 C ATOM 85 C ALA A 7 -1.403 5.819 4.230 1.00 0.00 C ATOM 86 O ALA A 7 -1.394 5.833 3.004 1.00 0.00 O ATOM 87 CB ALA A 7 -2.323 3.730 5.221 1.00 0.00 C ATOM 0 H ALA A 7 -3.708 5.366 3.243 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.652 5.697 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.391 3.595 5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.148 3.313 5.799 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.256 3.217 4.261 1.00 0.00 H new ATOM 93 N TYR A 8 -0.432 6.327 4.959 1.00 0.00 N ATOM 94 CA TYR A 8 0.719 6.969 4.349 1.00 0.00 C ATOM 95 C TYR A 8 1.745 5.921 3.944 1.00 0.00 C ATOM 96 O TYR A 8 1.689 4.791 4.403 1.00 0.00 O ATOM 97 CB TYR A 8 1.327 7.979 5.321 1.00 0.00 C ATOM 98 CG TYR A 8 0.306 8.947 5.872 1.00 0.00 C ATOM 99 CD1 TYR A 8 -0.663 9.516 5.048 1.00 0.00 C ATOM 100 CD2 TYR A 8 0.297 9.280 7.218 1.00 0.00 C ATOM 101 CE1 TYR A 8 -1.603 10.391 5.555 1.00 0.00 C ATOM 102 CE2 TYR A 8 -0.642 10.152 7.731 1.00 0.00 C ATOM 103 CZ TYR A 8 -1.587 10.705 6.895 1.00 0.00 C ATOM 104 OH TYR A 8 -2.526 11.571 7.403 1.00 0.00 O ATOM 0 H TYR A 8 -0.415 6.309 5.979 1.00 0.00 H new ATOM 0 HA TYR A 8 0.402 7.502 3.453 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.797 7.445 6.147 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.114 8.537 4.813 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.679 9.269 3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.037 8.850 7.876 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.347 10.827 4.904 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.636 10.399 8.782 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.378 11.687 8.365 1.00 0.00 H new ATOM 114 N VAL A 9 2.646 6.272 3.050 1.00 0.00 N ATOM 115 CA VAL A 9 3.689 5.345 2.632 1.00 0.00 C ATOM 116 C VAL A 9 4.942 5.474 3.501 1.00 0.00 C ATOM 117 O VAL A 9 5.378 6.578 3.827 1.00 0.00 O ATOM 118 CB VAL A 9 4.052 5.557 1.151 1.00 0.00 C ATOM 119 CG1 VAL A 9 5.203 4.659 0.743 1.00 0.00 C ATOM 120 CG2 VAL A 9 2.840 5.308 0.265 1.00 0.00 C ATOM 0 H VAL A 9 2.682 7.186 2.598 1.00 0.00 H new ATOM 0 HA VAL A 9 3.292 4.338 2.758 1.00 0.00 H new ATOM 0 HB VAL A 9 4.368 6.592 1.023 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.441 4.827 -0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.076 4.887 1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.920 3.616 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.114 5.462 -0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.494 4.283 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.043 6.000 0.537 1.00 0.00 H new ATOM 130 N LYS A 10 5.502 4.325 3.881 1.00 0.00 N ATOM 131 CA LYS A 10 6.737 4.277 4.658 1.00 0.00 C ATOM 132 C LYS A 10 7.941 4.609 3.785 1.00 0.00 C ATOM 133 O LYS A 10 8.673 5.561 4.051 1.00 0.00 O ATOM 134 CB LYS A 10 6.940 2.881 5.262 1.00 0.00 C ATOM 135 CG LYS A 10 6.150 2.603 6.529 1.00 0.00 C ATOM 136 CD LYS A 10 6.750 3.324 7.725 1.00 0.00 C ATOM 137 CE LYS A 10 6.220 2.778 9.045 1.00 0.00 C ATOM 138 NZ LYS A 10 4.749 2.945 9.180 1.00 0.00 N ATOM 0 H LYS A 10 5.114 3.408 3.660 1.00 0.00 H new ATOM 0 HA LYS A 10 6.651 5.015 5.455 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.670 2.136 4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.000 2.746 5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.116 2.920 6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.132 1.530 6.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.835 3.225 7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.526 4.388 7.657 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.471 1.720 9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.718 3.286 9.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.536 3.443 10.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.387 3.499 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.293 2.010 9.189 1.00 0.00 H new ATOM 152 N PHE A 11 8.131 3.816 2.737 1.00 0.00 N ATOM 153 CA PHE A 11 9.307 3.932 1.881 1.00 0.00 C ATOM 154 C PHE A 11 8.901 3.835 0.419 1.00 0.00 C ATOM 155 O PHE A 11 7.837 3.301 0.105 1.00 0.00 O ATOM 156 CB PHE A 11 10.319 2.821 2.193 1.00 0.00 C ATOM 157 CG PHE A 11 10.740 2.757 3.632 1.00 0.00 C ATOM 158 CD1 PHE A 11 11.615 3.693 4.151 1.00 0.00 C ATOM 159 CD2 PHE A 11 10.258 1.760 4.464 1.00 0.00 C ATOM 160 CE1 PHE A 11 12.003 3.639 5.475 1.00 0.00 C ATOM 161 CE2 PHE A 11 10.641 1.699 5.789 1.00 0.00 C ATOM 162 CZ PHE A 11 11.515 2.641 6.295 1.00 0.00 C ATOM 0 H PHE A 11 7.481 3.081 2.458 1.00 0.00 H new ATOM 0 HA PHE A 11 9.769 4.900 2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.886 1.861 1.910 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.204 2.967 1.574 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.999 4.475 3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.574 1.022 4.072 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.687 4.376 5.869 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.258 0.917 6.428 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.817 2.597 7.331 1.00 0.00 H new ATOM 172 N ASN A 12 9.748 4.336 -0.469 1.00 0.00 N ATOM 173 CA ASN A 12 9.473 4.261 -1.898 1.00 0.00 C ATOM 174 C ASN A 12 9.561 2.816 -2.377 1.00 0.00 C ATOM 175 O ASN A 12 10.583 2.146 -2.218 1.00 0.00 O ATOM 176 CB ASN A 12 10.422 5.160 -2.708 1.00 0.00 C ATOM 177 CG ASN A 12 11.893 4.809 -2.550 1.00 0.00 C ATOM 178 OD1 ASN A 12 12.347 4.412 -1.476 1.00 0.00 O ATOM 179 ND2 ASN A 12 12.647 4.943 -3.632 1.00 0.00 N ATOM 0 H ASN A 12 10.626 4.796 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 12 8.459 4.627 -2.062 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.155 5.095 -3.763 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.272 6.196 -2.404 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.640 4.714 -3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.234 5.275 -4.504 1.00 0.00 H new ATOM 186 N TYR A 13 8.478 2.337 -2.953 1.00 0.00 N ATOM 187 CA TYR A 13 8.381 0.951 -3.368 1.00 0.00 C ATOM 188 C TYR A 13 7.872 0.874 -4.801 1.00 0.00 C ATOM 189 O TYR A 13 6.678 1.002 -5.052 1.00 0.00 O ATOM 190 CB TYR A 13 7.443 0.201 -2.415 1.00 0.00 C ATOM 191 CG TYR A 13 7.335 -1.286 -2.674 1.00 0.00 C ATOM 192 CD1 TYR A 13 8.352 -2.152 -2.296 1.00 0.00 C ATOM 193 CD2 TYR A 13 6.207 -1.824 -3.284 1.00 0.00 C ATOM 194 CE1 TYR A 13 8.252 -3.512 -2.521 1.00 0.00 C ATOM 195 CE2 TYR A 13 6.098 -3.185 -3.507 1.00 0.00 C ATOM 196 CZ TYR A 13 7.123 -4.025 -3.123 1.00 0.00 C ATOM 197 OH TYR A 13 7.019 -5.383 -3.329 1.00 0.00 O ATOM 0 H TYR A 13 7.645 2.892 -3.146 1.00 0.00 H new ATOM 0 HA TYR A 13 9.366 0.485 -3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.788 0.354 -1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.448 0.641 -2.485 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.236 -1.756 -1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.404 -1.169 -3.588 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.056 -4.171 -2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.215 -3.588 -3.980 1.00 0.00 H new ATOM 0 HH TYR A 13 6.697 -5.552 -4.239 1.00 0.00 H new ATOM 207 N MET A 14 8.784 0.679 -5.738 1.00 0.00 N ATOM 208 CA MET A 14 8.428 0.644 -7.152 1.00 0.00 C ATOM 209 C MET A 14 8.005 -0.772 -7.536 1.00 0.00 C ATOM 210 O MET A 14 8.821 -1.693 -7.544 1.00 0.00 O ATOM 211 CB MET A 14 9.620 1.112 -8.000 1.00 0.00 C ATOM 212 CG MET A 14 9.243 1.687 -9.361 1.00 0.00 C ATOM 213 SD MET A 14 8.554 0.464 -10.490 1.00 0.00 S ATOM 214 CE MET A 14 8.324 1.469 -11.955 1.00 0.00 C ATOM 0 H MET A 14 9.777 0.542 -5.549 1.00 0.00 H new ATOM 0 HA MET A 14 7.592 1.318 -7.339 1.00 0.00 H new ATOM 0 HB2 MET A 14 10.172 1.868 -7.441 1.00 0.00 H new ATOM 0 HB3 MET A 14 10.295 0.270 -8.150 1.00 0.00 H new ATOM 0 HG2 MET A 14 8.518 2.489 -9.220 1.00 0.00 H new ATOM 0 HG3 MET A 14 10.127 2.133 -9.816 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.902 0.858 -12.753 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.645 2.291 -11.729 1.00 0.00 H new ATOM 0 HE3 MET A 14 9.285 1.871 -12.275 1.00 0.00 H new ATOM 224 N ALA A 15 6.721 -0.937 -7.836 1.00 0.00 N ATOM 225 CA ALA A 15 6.151 -2.254 -8.099 1.00 0.00 C ATOM 226 C ALA A 15 6.476 -2.748 -9.502 1.00 0.00 C ATOM 227 O ALA A 15 6.258 -2.044 -10.492 1.00 0.00 O ATOM 228 CB ALA A 15 4.647 -2.215 -7.901 1.00 0.00 C ATOM 0 H ALA A 15 6.052 -0.170 -7.903 1.00 0.00 H new ATOM 0 HA ALA A 15 6.599 -2.953 -7.392 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.228 -3.202 -8.099 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.423 -1.925 -6.875 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.208 -1.490 -8.587 1.00 0.00 H new ATOM 234 N GLU A 16 6.967 -3.975 -9.579 1.00 0.00 N ATOM 235 CA GLU A 16 7.331 -4.582 -10.849 1.00 0.00 C ATOM 236 C GLU A 16 6.259 -5.553 -11.330 1.00 0.00 C ATOM 237 O GLU A 16 6.040 -5.702 -12.535 1.00 0.00 O ATOM 238 CB GLU A 16 8.670 -5.312 -10.725 1.00 0.00 C ATOM 239 CG GLU A 16 9.874 -4.386 -10.710 1.00 0.00 C ATOM 240 CD GLU A 16 10.002 -3.591 -11.992 1.00 0.00 C ATOM 241 OE1 GLU A 16 10.178 -4.206 -13.065 1.00 0.00 O ATOM 242 OE2 GLU A 16 9.925 -2.348 -11.935 1.00 0.00 O ATOM 0 H GLU A 16 7.124 -4.574 -8.769 1.00 0.00 H new ATOM 0 HA GLU A 16 7.421 -3.781 -11.583 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.667 -5.904 -9.810 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.771 -6.010 -11.556 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.792 -3.701 -9.866 1.00 0.00 H new ATOM 0 HG3 GLU A 16 10.780 -4.973 -10.557 1.00 0.00 H new ATOM 249 N ARG A 17 5.589 -6.208 -10.392 1.00 0.00 N ATOM 250 CA ARG A 17 4.619 -7.238 -10.735 1.00 0.00 C ATOM 251 C ARG A 17 3.203 -6.673 -10.856 1.00 0.00 C ATOM 252 O ARG A 17 2.930 -5.537 -10.457 1.00 0.00 O ATOM 253 CB ARG A 17 4.656 -8.368 -9.705 1.00 0.00 C ATOM 254 CG ARG A 17 5.980 -9.117 -9.679 1.00 0.00 C ATOM 255 CD ARG A 17 5.965 -10.255 -8.668 1.00 0.00 C ATOM 256 NE ARG A 17 5.866 -9.777 -7.287 1.00 0.00 N ATOM 257 CZ ARG A 17 4.815 -10.001 -6.498 1.00 0.00 C ATOM 258 NH1 ARG A 17 3.754 -10.644 -6.968 1.00 0.00 N ATOM 259 NH2 ARG A 17 4.821 -9.586 -5.238 1.00 0.00 N ATOM 0 H ARG A 17 5.699 -6.045 -9.391 1.00 0.00 H new ATOM 0 HA ARG A 17 4.896 -7.636 -11.711 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.461 -7.955 -8.715 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.852 -9.072 -9.920 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.192 -9.515 -10.671 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.785 -8.424 -9.435 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.125 -10.915 -8.882 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.873 -10.848 -8.780 1.00 0.00 H new ATOM 0 HE ARG A 17 6.647 -9.242 -6.907 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.741 -10.968 -7.935 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.951 -10.814 -6.362 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.633 -9.092 -4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.014 -9.761 -4.640 1.00 0.00 H new ATOM 273 N GLU A 18 2.319 -7.491 -11.419 1.00 0.00 N ATOM 274 CA GLU A 18 0.940 -7.108 -11.703 1.00 0.00 C ATOM 275 C GLU A 18 0.117 -6.943 -10.422 1.00 0.00 C ATOM 276 O GLU A 18 -0.729 -6.048 -10.321 1.00 0.00 O ATOM 277 CB GLU A 18 0.321 -8.191 -12.595 1.00 0.00 C ATOM 278 CG GLU A 18 -1.112 -7.935 -13.020 1.00 0.00 C ATOM 279 CD GLU A 18 -1.719 -9.137 -13.715 1.00 0.00 C ATOM 280 OE1 GLU A 18 -1.398 -9.377 -14.897 1.00 0.00 O ATOM 281 OE2 GLU A 18 -2.510 -9.861 -13.079 1.00 0.00 O ATOM 0 H GLU A 18 2.542 -8.448 -11.694 1.00 0.00 H new ATOM 0 HA GLU A 18 0.935 -6.142 -12.207 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.935 -8.297 -13.489 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.362 -9.143 -12.065 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.710 -7.681 -12.145 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.144 -7.075 -13.688 1.00 0.00 H new ATOM 288 N ASP A 19 0.392 -7.781 -9.432 1.00 0.00 N ATOM 289 CA ASP A 19 -0.374 -7.776 -8.189 1.00 0.00 C ATOM 290 C ASP A 19 0.327 -6.962 -7.107 1.00 0.00 C ATOM 291 O ASP A 19 0.097 -7.159 -5.914 1.00 0.00 O ATOM 292 CB ASP A 19 -0.636 -9.214 -7.705 1.00 0.00 C ATOM 293 CG ASP A 19 0.627 -10.035 -7.533 1.00 0.00 C ATOM 294 OD1 ASP A 19 1.295 -10.324 -8.551 1.00 0.00 O ATOM 295 OD2 ASP A 19 0.940 -10.427 -6.385 1.00 0.00 O ATOM 0 H ASP A 19 1.140 -8.474 -9.464 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.333 -7.301 -8.392 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.168 -9.177 -6.754 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.291 -9.715 -8.418 1.00 0.00 H new ATOM 300 N GLU A 20 1.158 -6.022 -7.534 1.00 0.00 N ATOM 301 CA GLU A 20 1.841 -5.123 -6.611 1.00 0.00 C ATOM 302 C GLU A 20 1.325 -3.696 -6.759 1.00 0.00 C ATOM 303 O GLU A 20 0.631 -3.370 -7.725 1.00 0.00 O ATOM 304 CB GLU A 20 3.344 -5.129 -6.848 1.00 0.00 C ATOM 305 CG GLU A 20 4.039 -6.387 -6.381 1.00 0.00 C ATOM 306 CD GLU A 20 5.537 -6.316 -6.587 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.976 -6.164 -7.746 1.00 0.00 O ATOM 308 OE2 GLU A 20 6.284 -6.415 -5.595 1.00 0.00 O ATOM 0 H GLU A 20 1.377 -5.861 -8.517 1.00 0.00 H new ATOM 0 HA GLU A 20 1.635 -5.482 -5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.533 -4.997 -7.913 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.785 -4.273 -6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.825 -6.548 -5.324 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.639 -7.245 -6.922 1.00 0.00 H new ATOM 315 N LEU A 21 1.686 -2.844 -5.811 1.00 0.00 N ATOM 316 CA LEU A 21 1.325 -1.435 -5.864 1.00 0.00 C ATOM 317 C LEU A 21 2.567 -0.582 -5.608 1.00 0.00 C ATOM 318 O LEU A 21 3.281 -0.798 -4.629 1.00 0.00 O ATOM 319 CB LEU A 21 0.246 -1.130 -4.827 1.00 0.00 C ATOM 320 CG LEU A 21 -0.786 -0.075 -5.217 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.700 0.229 -4.043 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.129 1.203 -5.713 1.00 0.00 C ATOM 0 H LEU A 21 2.232 -3.106 -4.991 1.00 0.00 H new ATOM 0 HA LEU A 21 0.929 -1.200 -6.852 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.281 -2.056 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.736 -0.807 -3.908 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.377 -0.483 -6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.430 0.983 -4.336 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.219 -0.681 -3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.108 0.603 -3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.898 1.928 -5.980 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.502 1.617 -4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.481 0.982 -6.589 1.00 0.00 H new ATOM 334 N SER A 22 2.834 0.367 -6.499 1.00 0.00 N ATOM 335 CA SER A 22 3.985 1.245 -6.352 1.00 0.00 C ATOM 336 C SER A 22 3.702 2.323 -5.310 1.00 0.00 C ATOM 337 O SER A 22 2.793 3.137 -5.471 1.00 0.00 O ATOM 338 CB SER A 22 4.346 1.882 -7.688 1.00 0.00 C ATOM 339 OG SER A 22 4.350 0.919 -8.733 1.00 0.00 O ATOM 0 H SER A 22 2.269 0.546 -7.329 1.00 0.00 H new ATOM 0 HA SER A 22 4.832 0.648 -6.014 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.633 2.672 -7.921 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.328 2.350 -7.617 1.00 0.00 H new ATOM 0 HG SER A 22 4.675 1.334 -9.559 1.00 0.00 H new ATOM 345 N LEU A 23 4.481 2.315 -4.241 1.00 0.00 N ATOM 346 CA LEU A 23 4.287 3.251 -3.148 1.00 0.00 C ATOM 347 C LEU A 23 5.363 4.335 -3.163 1.00 0.00 C ATOM 348 O LEU A 23 6.510 4.077 -3.523 1.00 0.00 O ATOM 349 CB LEU A 23 4.305 2.517 -1.804 1.00 0.00 C ATOM 350 CG LEU A 23 3.301 1.368 -1.661 1.00 0.00 C ATOM 351 CD1 LEU A 23 3.296 0.837 -0.233 1.00 0.00 C ATOM 352 CD2 LEU A 23 1.906 1.817 -2.066 1.00 0.00 C ATOM 0 H LEU A 23 5.257 1.667 -4.107 1.00 0.00 H new ATOM 0 HA LEU A 23 3.314 3.725 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.307 2.122 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.115 3.242 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 23 3.608 0.563 -2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.577 0.022 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.290 0.471 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.017 1.638 0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.210 0.985 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.589 2.642 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.917 2.146 -3.105 1.00 0.00 H new ATOM 364 N ILE A 24 4.991 5.544 -2.765 1.00 0.00 N ATOM 365 CA ILE A 24 5.923 6.661 -2.729 1.00 0.00 C ATOM 366 C ILE A 24 5.955 7.272 -1.342 1.00 0.00 C ATOM 367 O ILE A 24 4.926 7.732 -0.843 1.00 0.00 O ATOM 368 CB ILE A 24 5.540 7.759 -3.747 1.00 0.00 C ATOM 369 CG1 ILE A 24 5.624 7.231 -5.181 1.00 0.00 C ATOM 370 CG2 ILE A 24 6.422 8.991 -3.565 1.00 0.00 C ATOM 371 CD1 ILE A 24 7.008 6.776 -5.590 1.00 0.00 C ATOM 0 H ILE A 24 4.045 5.776 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 24 6.906 6.269 -2.991 1.00 0.00 H new ATOM 0 HB ILE A 24 4.506 8.050 -3.560 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.931 6.397 -5.291 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.293 8.013 -5.865 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.137 9.753 -4.291 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.294 9.384 -2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.466 8.717 -3.718 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.984 6.416 -6.619 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.703 7.612 -5.515 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.336 5.971 -4.932 1.00 0.00 H new ATOM 383 N LYS A 25 7.122 7.254 -0.711 1.00 0.00 N ATOM 384 CA LYS A 25 7.288 7.892 0.588 1.00 0.00 C ATOM 385 C LYS A 25 6.853 9.348 0.497 1.00 0.00 C ATOM 386 O LYS A 25 7.385 10.111 -0.312 1.00 0.00 O ATOM 387 CB LYS A 25 8.749 7.810 1.051 1.00 0.00 C ATOM 388 CG LYS A 25 8.981 8.430 2.421 1.00 0.00 C ATOM 389 CD LYS A 25 10.452 8.434 2.796 1.00 0.00 C ATOM 390 CE LYS A 25 10.679 9.050 4.170 1.00 0.00 C ATOM 391 NZ LYS A 25 12.127 9.147 4.503 1.00 0.00 N ATOM 0 H LYS A 25 7.963 6.807 -1.075 1.00 0.00 H new ATOM 0 HA LYS A 25 6.668 7.370 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.057 6.765 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.383 8.312 0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.602 9.452 2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.416 7.876 3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.833 7.413 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.017 8.992 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.232 10.044 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.172 8.449 4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.239 9.571 5.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.549 8.196 4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.607 9.741 3.797 1.00 0.00 H new ATOM 405 N GLY A 26 5.884 9.727 1.316 1.00 0.00 N ATOM 406 CA GLY A 26 5.348 11.070 1.247 1.00 0.00 C ATOM 407 C GLY A 26 3.891 11.095 0.819 1.00 0.00 C ATOM 408 O GLY A 26 3.163 12.045 1.117 1.00 0.00 O ATOM 0 H GLY A 26 5.460 9.130 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.445 11.547 2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.939 11.658 0.545 1.00 0.00 H new ATOM 412 N THR A 27 3.459 10.047 0.125 1.00 0.00 N ATOM 413 CA THR A 27 2.099 9.989 -0.393 1.00 0.00 C ATOM 414 C THR A 27 1.206 9.116 0.485 1.00 0.00 C ATOM 415 O THR A 27 1.669 8.527 1.467 1.00 0.00 O ATOM 416 CB THR A 27 2.066 9.466 -1.847 1.00 0.00 C ATOM 417 OG1 THR A 27 2.573 8.126 -1.917 1.00 0.00 O ATOM 418 CG2 THR A 27 2.890 10.362 -2.758 1.00 0.00 C ATOM 0 H THR A 27 4.030 9.230 -0.091 1.00 0.00 H new ATOM 0 HA THR A 27 1.715 11.009 -0.381 1.00 0.00 H new ATOM 0 HB THR A 27 1.028 9.473 -2.179 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.424 8.073 -1.435 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.854 9.977 -3.777 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.484 11.373 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.924 10.379 -2.413 1.00 0.00 H new ATOM 426 N LYS A 28 -0.063 9.029 0.116 1.00 0.00 N ATOM 427 CA LYS A 28 -1.049 8.294 0.889 1.00 0.00 C ATOM 428 C LYS A 28 -1.807 7.325 -0.014 1.00 0.00 C ATOM 429 O LYS A 28 -2.238 7.701 -1.104 1.00 0.00 O ATOM 430 CB LYS A 28 -2.025 9.276 1.535 1.00 0.00 C ATOM 431 CG LYS A 28 -3.106 8.620 2.369 1.00 0.00 C ATOM 432 CD LYS A 28 -4.329 9.519 2.504 1.00 0.00 C ATOM 433 CE LYS A 28 -3.970 10.894 3.053 1.00 0.00 C ATOM 434 NZ LYS A 28 -5.154 11.786 3.153 1.00 0.00 N ATOM 0 H LYS A 28 -0.437 9.466 -0.727 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.542 7.724 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.464 9.966 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.496 9.870 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.397 7.674 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.713 8.387 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.806 9.631 1.530 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.057 9.045 3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.517 10.783 4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.222 11.357 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.862 12.710 3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.572 11.915 2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.858 11.359 3.788 1.00 0.00 H new ATOM 448 N VAL A 29 -1.959 6.085 0.433 1.00 0.00 N ATOM 449 CA VAL A 29 -2.678 5.078 -0.336 1.00 0.00 C ATOM 450 C VAL A 29 -4.017 4.753 0.316 1.00 0.00 C ATOM 451 O VAL A 29 -4.272 5.129 1.464 1.00 0.00 O ATOM 452 CB VAL A 29 -1.860 3.773 -0.491 1.00 0.00 C ATOM 453 CG1 VAL A 29 -0.431 4.102 -0.893 1.00 0.00 C ATOM 454 CG2 VAL A 29 -1.885 2.941 0.789 1.00 0.00 C ATOM 0 H VAL A 29 -1.593 5.752 1.325 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.844 5.501 -1.327 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.320 3.174 -1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.139 3.179 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.434 4.639 -1.842 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.029 4.725 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.301 2.032 0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.458 3.520 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.914 2.676 1.030 1.00 0.00 H new ATOM 464 N ILE A 30 -4.865 4.069 -0.429 1.00 0.00 N ATOM 465 CA ILE A 30 -6.152 3.628 0.073 1.00 0.00 C ATOM 466 C ILE A 30 -6.122 2.130 0.335 1.00 0.00 C ATOM 467 O ILE A 30 -6.056 1.337 -0.599 1.00 0.00 O ATOM 468 CB ILE A 30 -7.280 3.929 -0.938 1.00 0.00 C ATOM 469 CG1 ILE A 30 -7.325 5.424 -1.265 1.00 0.00 C ATOM 470 CG2 ILE A 30 -8.625 3.447 -0.406 1.00 0.00 C ATOM 471 CD1 ILE A 30 -7.692 6.302 -0.086 1.00 0.00 C ATOM 0 H ILE A 30 -4.681 3.804 -1.397 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.349 4.170 0.998 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.069 3.386 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.351 5.732 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.046 5.589 -2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.405 3.669 -1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.584 2.371 -0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -8.849 3.955 0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.702 7.346 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.680 6.024 0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.958 6.169 0.709 1.00 0.00 H new ATOM 483 N VAL A 31 -6.144 1.737 1.595 1.00 0.00 N ATOM 484 CA VAL A 31 -6.215 0.326 1.928 1.00 0.00 C ATOM 485 C VAL A 31 -7.660 -0.131 1.901 1.00 0.00 C ATOM 486 O VAL A 31 -8.384 0.023 2.885 1.00 0.00 O ATOM 487 CB VAL A 31 -5.636 -0.003 3.317 1.00 0.00 C ATOM 488 CG1 VAL A 31 -5.466 -1.505 3.455 1.00 0.00 C ATOM 489 CG2 VAL A 31 -4.323 0.721 3.564 1.00 0.00 C ATOM 0 H VAL A 31 -6.114 2.367 2.397 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.613 -0.194 1.183 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.337 0.347 4.074 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.056 -1.736 4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.434 -1.993 3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.785 -1.866 2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.946 0.463 4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.595 0.422 2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.485 1.797 3.506 1.00 0.00 H new ATOM 499 N MET A 32 -8.085 -0.670 0.775 1.00 0.00 N ATOM 500 CA MET A 32 -9.461 -1.104 0.615 1.00 0.00 C ATOM 501 C MET A 32 -9.795 -2.233 1.579 1.00 0.00 C ATOM 502 O MET A 32 -10.659 -2.085 2.446 1.00 0.00 O ATOM 503 CB MET A 32 -9.717 -1.550 -0.819 1.00 0.00 C ATOM 504 CG MET A 32 -9.805 -0.396 -1.799 1.00 0.00 C ATOM 505 SD MET A 32 -9.755 -0.951 -3.507 1.00 0.00 S ATOM 506 CE MET A 32 -8.170 -1.778 -3.503 1.00 0.00 C ATOM 0 H MET A 32 -7.497 -0.819 -0.045 1.00 0.00 H new ATOM 0 HA MET A 32 -10.107 -0.256 0.843 1.00 0.00 H new ATOM 0 HB2 MET A 32 -8.918 -2.223 -1.131 1.00 0.00 H new ATOM 0 HB3 MET A 32 -10.646 -2.120 -0.855 1.00 0.00 H new ATOM 0 HG2 MET A 32 -10.728 0.156 -1.625 1.00 0.00 H new ATOM 0 HG3 MET A 32 -8.981 0.295 -1.619 1.00 0.00 H new ATOM 0 HE1 MET A 32 -7.484 -1.253 -4.167 1.00 0.00 H new ATOM 0 HE2 MET A 32 -7.764 -1.782 -2.491 1.00 0.00 H new ATOM 0 HE3 MET A 32 -8.294 -2.804 -3.848 1.00 0.00 H new ATOM 516 N GLU A 33 -9.089 -3.343 1.447 1.00 0.00 N ATOM 517 CA GLU A 33 -9.388 -4.532 2.222 1.00 0.00 C ATOM 518 C GLU A 33 -8.098 -5.138 2.761 1.00 0.00 C ATOM 519 O GLU A 33 -7.050 -5.041 2.124 1.00 0.00 O ATOM 520 CB GLU A 33 -10.139 -5.530 1.344 1.00 0.00 C ATOM 521 CG GLU A 33 -11.002 -6.508 2.118 1.00 0.00 C ATOM 522 CD GLU A 33 -12.024 -7.185 1.229 1.00 0.00 C ATOM 523 OE1 GLU A 33 -13.041 -6.538 0.896 1.00 0.00 O ATOM 524 OE2 GLU A 33 -11.810 -8.353 0.843 1.00 0.00 O ATOM 0 H GLU A 33 -8.301 -3.444 0.807 1.00 0.00 H new ATOM 0 HA GLU A 33 -10.019 -4.271 3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.769 -4.980 0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.417 -6.090 0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.368 -7.263 2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.514 -5.982 2.924 1.00 0.00 H new ATOM 531 N LYS A 34 -8.171 -5.752 3.933 1.00 0.00 N ATOM 532 CA LYS A 34 -6.976 -6.253 4.599 1.00 0.00 C ATOM 533 C LYS A 34 -7.073 -7.749 4.852 1.00 0.00 C ATOM 534 O LYS A 34 -8.161 -8.326 4.832 1.00 0.00 O ATOM 535 CB LYS A 34 -6.759 -5.514 5.921 1.00 0.00 C ATOM 536 CG LYS A 34 -6.543 -4.020 5.755 1.00 0.00 C ATOM 537 CD LYS A 34 -6.387 -3.330 7.096 1.00 0.00 C ATOM 538 CE LYS A 34 -6.030 -1.872 6.931 1.00 0.00 C ATOM 539 NZ LYS A 34 -6.120 -1.137 8.219 1.00 0.00 N ATOM 0 H LYS A 34 -9.040 -5.915 4.441 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.125 -6.073 3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.623 -5.678 6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.896 -5.943 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.654 -3.845 5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.386 -3.587 5.217 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.315 -3.417 7.661 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.613 -3.832 7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.019 -1.787 6.533 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.699 -1.413 6.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.019 -0.117 8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.043 -1.323 8.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.361 -1.456 8.855 1.00 0.00 H new ATOM 553 N CYS A 35 -5.926 -8.365 5.094 1.00 0.00 N ATOM 554 CA CYS A 35 -5.856 -9.783 5.395 1.00 0.00 C ATOM 555 C CYS A 35 -5.030 -10.002 6.658 1.00 0.00 C ATOM 556 O CYS A 35 -4.597 -9.038 7.297 1.00 0.00 O ATOM 557 CB CYS A 35 -5.223 -10.537 4.229 1.00 0.00 C ATOM 558 SG CYS A 35 -3.464 -10.189 4.018 1.00 0.00 S ATOM 0 H CYS A 35 -5.020 -7.896 5.087 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.866 -10.160 5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.358 -11.608 4.383 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.749 -10.278 3.310 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.874 -11.229 3.509 1.00 0.00 H new ATOM 564 N SER A 36 -4.805 -11.258 7.013 1.00 0.00 N ATOM 565 CA SER A 36 -4.027 -11.586 8.195 1.00 0.00 C ATOM 566 C SER A 36 -2.543 -11.766 7.865 1.00 0.00 C ATOM 567 O SER A 36 -1.680 -11.431 8.676 1.00 0.00 O ATOM 568 CB SER A 36 -4.591 -12.847 8.857 1.00 0.00 C ATOM 569 OG SER A 36 -4.856 -13.851 7.892 1.00 0.00 O ATOM 0 H SER A 36 -5.151 -12.067 6.498 1.00 0.00 H new ATOM 0 HA SER A 36 -4.104 -10.751 8.892 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.882 -13.224 9.594 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.508 -12.602 9.393 1.00 0.00 H new ATOM 0 HG SER A 36 -5.214 -14.647 8.338 1.00 0.00 H new ATOM 575 N ASP A 37 -2.248 -12.280 6.670 1.00 0.00 N ATOM 576 CA ASP A 37 -0.870 -12.634 6.315 1.00 0.00 C ATOM 577 C ASP A 37 0.012 -11.401 6.111 1.00 0.00 C ATOM 578 O ASP A 37 1.182 -11.412 6.496 1.00 0.00 O ATOM 579 CB ASP A 37 -0.821 -13.533 5.070 1.00 0.00 C ATOM 580 CG ASP A 37 -0.974 -12.774 3.768 1.00 0.00 C ATOM 581 OD1 ASP A 37 0.056 -12.341 3.203 1.00 0.00 O ATOM 582 OD2 ASP A 37 -2.117 -12.617 3.293 1.00 0.00 O ATOM 0 H ASP A 37 -2.935 -12.460 5.938 1.00 0.00 H new ATOM 0 HA ASP A 37 -0.470 -13.192 7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.127 -14.071 5.058 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.611 -14.280 5.140 1.00 0.00 H new ATOM 587 N GLY A 38 -0.533 -10.345 5.510 1.00 0.00 N ATOM 588 CA GLY A 38 0.244 -9.129 5.342 1.00 0.00 C ATOM 589 C GLY A 38 -0.034 -8.395 4.040 1.00 0.00 C ATOM 590 O GLY A 38 0.111 -7.177 3.978 1.00 0.00 O ATOM 0 H GLY A 38 -1.484 -10.309 5.142 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.037 -8.459 6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.304 -9.378 5.388 1.00 0.00 H new ATOM 594 N TRP A 39 -0.405 -9.121 2.993 1.00 0.00 N ATOM 595 CA TRP A 39 -0.694 -8.489 1.705 1.00 0.00 C ATOM 596 C TRP A 39 -2.035 -7.759 1.737 1.00 0.00 C ATOM 597 O TRP A 39 -3.094 -8.381 1.740 1.00 0.00 O ATOM 598 CB TRP A 39 -0.689 -9.520 0.572 1.00 0.00 C ATOM 599 CG TRP A 39 0.679 -10.016 0.212 1.00 0.00 C ATOM 600 CD1 TRP A 39 1.239 -11.211 0.559 1.00 0.00 C ATOM 601 CD2 TRP A 39 1.662 -9.324 -0.569 1.00 0.00 C ATOM 602 NE1 TRP A 39 2.510 -11.305 0.044 1.00 0.00 N ATOM 603 CE2 TRP A 39 2.791 -10.159 -0.653 1.00 0.00 C ATOM 604 CE3 TRP A 39 1.693 -8.080 -1.207 1.00 0.00 C ATOM 605 CZ2 TRP A 39 3.940 -9.789 -1.347 1.00 0.00 C ATOM 606 CZ3 TRP A 39 2.835 -7.713 -1.894 1.00 0.00 C ATOM 607 CH2 TRP A 39 3.945 -8.565 -1.962 1.00 0.00 C ATOM 0 H TRP A 39 -0.513 -10.135 3.005 1.00 0.00 H new ATOM 0 HA TRP A 39 0.094 -7.760 1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.308 -10.369 0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.149 -9.078 -0.312 1.00 0.00 H new ATOM 0 HD1 TRP A 39 0.754 -11.972 1.152 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.141 -12.098 0.161 1.00 0.00 H new ATOM 0 HE3 TRP A 39 0.841 -7.418 -1.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 4.797 -10.444 -1.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 2.872 -6.753 -2.387 1.00 0.00 H new ATOM 0 HH2 TRP A 39 4.821 -8.251 -2.510 1.00 0.00 H new ATOM 618 N TRP A 40 -1.985 -6.437 1.747 1.00 0.00 N ATOM 619 CA TRP A 40 -3.195 -5.638 1.830 1.00 0.00 C ATOM 620 C TRP A 40 -3.642 -5.173 0.453 1.00 0.00 C ATOM 621 O TRP A 40 -2.826 -4.782 -0.381 1.00 0.00 O ATOM 622 CB TRP A 40 -2.986 -4.436 2.752 1.00 0.00 C ATOM 623 CG TRP A 40 -3.027 -4.791 4.210 1.00 0.00 C ATOM 624 CD1 TRP A 40 -3.304 -6.014 4.748 1.00 0.00 C ATOM 625 CD2 TRP A 40 -2.808 -3.908 5.315 1.00 0.00 C ATOM 626 NE1 TRP A 40 -3.267 -5.949 6.119 1.00 0.00 N ATOM 627 CE2 TRP A 40 -2.964 -4.666 6.491 1.00 0.00 C ATOM 628 CE3 TRP A 40 -2.491 -2.551 5.426 1.00 0.00 C ATOM 629 CZ2 TRP A 40 -2.818 -4.110 7.759 1.00 0.00 C ATOM 630 CZ3 TRP A 40 -2.346 -2.002 6.686 1.00 0.00 C ATOM 631 CH2 TRP A 40 -2.511 -2.781 7.836 1.00 0.00 C ATOM 0 H TRP A 40 -1.122 -5.896 1.699 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.980 -6.268 2.248 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.025 -3.975 2.524 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.754 -3.690 2.545 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.521 -6.905 4.177 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.437 -6.728 6.756 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.362 -1.943 4.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.943 -4.708 8.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.101 -0.955 6.784 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -2.393 -2.322 8.806 1.00 0.00 H new ATOM 642 N ARG A 41 -4.946 -5.233 0.228 1.00 0.00 N ATOM 643 CA ARG A 41 -5.532 -4.835 -1.040 1.00 0.00 C ATOM 644 C ARG A 41 -5.712 -3.322 -1.055 1.00 0.00 C ATOM 645 O ARG A 41 -6.607 -2.791 -0.396 1.00 0.00 O ATOM 646 CB ARG A 41 -6.881 -5.541 -1.219 1.00 0.00 C ATOM 647 CG ARG A 41 -7.429 -5.511 -2.635 1.00 0.00 C ATOM 648 CD ARG A 41 -8.780 -6.213 -2.714 1.00 0.00 C ATOM 649 NE ARG A 41 -9.225 -6.407 -4.092 1.00 0.00 N ATOM 650 CZ ARG A 41 -10.499 -6.570 -4.462 1.00 0.00 C ATOM 651 NH1 ARG A 41 -11.474 -6.570 -3.554 1.00 0.00 N ATOM 652 NH2 ARG A 41 -10.797 -6.762 -5.740 1.00 0.00 N ATOM 0 H ARG A 41 -5.624 -5.558 0.917 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.876 -5.120 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.776 -6.580 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.609 -5.079 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.532 -4.478 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.724 -5.994 -3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.714 -7.181 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.523 -5.627 -2.174 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.514 -6.419 -4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.251 -6.445 -2.567 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.443 -6.695 -3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.054 -6.785 -6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.769 -6.887 -6.024 1.00 0.00 H new ATOM 666 N GLY A 42 -4.862 -2.631 -1.798 1.00 0.00 N ATOM 667 CA GLY A 42 -4.850 -1.184 -1.750 1.00 0.00 C ATOM 668 C GLY A 42 -4.943 -0.536 -3.113 1.00 0.00 C ATOM 669 O GLY A 42 -4.761 -1.190 -4.141 1.00 0.00 O ATOM 0 H GLY A 42 -4.180 -3.046 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.683 -0.842 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.935 -0.852 -1.260 1.00 0.00 H new ATOM 673 N SER A 43 -5.239 0.753 -3.110 1.00 0.00 N ATOM 674 CA SER A 43 -5.353 1.532 -4.329 1.00 0.00 C ATOM 675 C SER A 43 -4.619 2.864 -4.171 1.00 0.00 C ATOM 676 O SER A 43 -4.713 3.508 -3.123 1.00 0.00 O ATOM 677 CB SER A 43 -6.833 1.771 -4.640 1.00 0.00 C ATOM 678 OG SER A 43 -7.518 2.252 -3.499 1.00 0.00 O ATOM 0 H SER A 43 -5.407 1.289 -2.259 1.00 0.00 H new ATOM 0 HA SER A 43 -4.898 0.985 -5.155 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.926 2.489 -5.455 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.292 0.842 -4.980 1.00 0.00 H new ATOM 0 HG SER A 43 -7.804 3.176 -3.655 1.00 0.00 H new ATOM 684 N TYR A 44 -3.874 3.267 -5.193 1.00 0.00 N ATOM 685 CA TYR A 44 -3.127 4.517 -5.141 1.00 0.00 C ATOM 686 C TYR A 44 -3.090 5.207 -6.504 1.00 0.00 C ATOM 687 O TYR A 44 -2.490 4.699 -7.455 1.00 0.00 O ATOM 688 CB TYR A 44 -1.701 4.262 -4.634 1.00 0.00 C ATOM 689 CG TYR A 44 -0.754 5.431 -4.826 1.00 0.00 C ATOM 690 CD1 TYR A 44 -0.866 6.583 -4.057 1.00 0.00 C ATOM 691 CD2 TYR A 44 0.245 5.382 -5.793 1.00 0.00 C ATOM 692 CE1 TYR A 44 -0.007 7.649 -4.247 1.00 0.00 C ATOM 693 CE2 TYR A 44 1.105 6.444 -5.985 1.00 0.00 C ATOM 694 CZ TYR A 44 0.974 7.573 -5.211 1.00 0.00 C ATOM 695 OH TYR A 44 1.830 8.634 -5.398 1.00 0.00 O ATOM 0 H TYR A 44 -3.771 2.748 -6.065 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.639 5.183 -4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.744 4.014 -3.573 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.295 3.391 -5.149 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.634 6.646 -3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.349 4.498 -6.404 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.105 8.538 -3.642 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.876 6.389 -6.739 1.00 0.00 H new ATOM 0 HH TYR A 44 2.464 8.421 -6.114 1.00 0.00 H new ATOM 705 N ASN A 45 -3.755 6.361 -6.579 1.00 0.00 N ATOM 706 CA ASN A 45 -3.724 7.232 -7.758 1.00 0.00 C ATOM 707 C ASN A 45 -4.348 6.559 -8.975 1.00 0.00 C ATOM 708 O ASN A 45 -5.543 6.704 -9.239 1.00 0.00 O ATOM 709 CB ASN A 45 -2.286 7.680 -8.067 1.00 0.00 C ATOM 710 CG ASN A 45 -2.224 8.769 -9.121 1.00 0.00 C ATOM 711 OD1 ASN A 45 -3.127 9.598 -9.235 1.00 0.00 O ATOM 712 ND2 ASN A 45 -1.150 8.779 -9.892 1.00 0.00 N ATOM 0 H ASN A 45 -4.334 6.721 -5.820 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.322 8.114 -7.527 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.818 8.040 -7.151 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.707 6.820 -8.405 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.047 9.492 -10.614 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.424 8.074 -9.765 1.00 0.00 H new ATOM 719 N GLY A 46 -3.539 5.812 -9.696 1.00 0.00 N ATOM 720 CA GLY A 46 -4.009 5.125 -10.883 1.00 0.00 C ATOM 721 C GLY A 46 -3.584 3.673 -10.911 1.00 0.00 C ATOM 722 O GLY A 46 -3.833 2.963 -11.884 1.00 0.00 O ATOM 0 H GLY A 46 -2.553 5.664 -9.482 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.096 5.184 -10.928 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.625 5.631 -11.769 1.00 0.00 H new ATOM 726 N GLN A 47 -2.937 3.230 -9.843 1.00 0.00 N ATOM 727 CA GLN A 47 -2.490 1.851 -9.749 1.00 0.00 C ATOM 728 C GLN A 47 -3.166 1.168 -8.571 1.00 0.00 C ATOM 729 O GLN A 47 -3.269 1.743 -7.487 1.00 0.00 O ATOM 730 CB GLN A 47 -0.967 1.780 -9.601 1.00 0.00 C ATOM 731 CG GLN A 47 -0.417 0.364 -9.717 1.00 0.00 C ATOM 732 CD GLN A 47 1.091 0.289 -9.553 1.00 0.00 C ATOM 733 OE1 GLN A 47 1.579 -0.846 -9.073 1.00 0.00 O flip ATOM 734 NE2 GLN A 47 1.816 1.231 -9.865 1.00 0.00 N flip ATOM 0 H GLN A 47 -2.711 3.805 -9.032 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.766 1.334 -10.668 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.505 2.406 -10.365 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -0.683 2.195 -8.634 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.889 -0.265 -8.962 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.690 -0.046 -10.689 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.406 2.090 -10.231 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.827 1.154 -9.758 1.00 0.00 H new ATOM 743 N VAL A 48 -3.634 -0.049 -8.788 1.00 0.00 N ATOM 744 CA VAL A 48 -4.321 -0.792 -7.752 1.00 0.00 C ATOM 745 C VAL A 48 -3.663 -2.157 -7.573 1.00 0.00 C ATOM 746 O VAL A 48 -2.928 -2.617 -8.453 1.00 0.00 O ATOM 747 CB VAL A 48 -5.817 -0.973 -8.104 1.00 0.00 C ATOM 748 CG1 VAL A 48 -6.025 -2.168 -9.022 1.00 0.00 C ATOM 749 CG2 VAL A 48 -6.667 -1.079 -6.846 1.00 0.00 C ATOM 0 H VAL A 48 -3.549 -0.543 -9.676 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.252 -0.230 -6.821 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.143 -0.085 -8.646 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.086 -2.270 -9.252 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.466 -2.019 -9.946 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.673 -3.073 -8.527 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.713 -1.206 -7.124 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.341 -1.937 -6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.556 -0.170 -6.254 1.00 0.00 H new ATOM 759 N GLY A 49 -3.905 -2.795 -6.443 1.00 0.00 N ATOM 760 CA GLY A 49 -3.401 -4.133 -6.241 1.00 0.00 C ATOM 761 C GLY A 49 -3.107 -4.432 -4.789 1.00 0.00 C ATOM 762 O GLY A 49 -3.899 -4.095 -3.909 1.00 0.00 O ATOM 0 H GLY A 49 -4.440 -2.412 -5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.130 -4.852 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.492 -4.267 -6.827 1.00 0.00 H new ATOM 766 N TRP A 50 -1.974 -5.065 -4.536 1.00 0.00 N ATOM 767 CA TRP A 50 -1.618 -5.477 -3.188 1.00 0.00 C ATOM 768 C TRP A 50 -0.280 -4.874 -2.785 1.00 0.00 C ATOM 769 O TRP A 50 0.602 -4.679 -3.625 1.00 0.00 O ATOM 770 CB TRP A 50 -1.543 -7.007 -3.096 1.00 0.00 C ATOM 771 CG TRP A 50 -2.790 -7.699 -3.554 1.00 0.00 C ATOM 772 CD1 TRP A 50 -3.146 -7.974 -4.842 1.00 0.00 C ATOM 773 CD2 TRP A 50 -3.838 -8.219 -2.727 1.00 0.00 C ATOM 774 NE1 TRP A 50 -4.359 -8.614 -4.869 1.00 0.00 N ATOM 775 CE2 TRP A 50 -4.803 -8.780 -3.582 1.00 0.00 C ATOM 776 CE3 TRP A 50 -4.055 -8.259 -1.347 1.00 0.00 C ATOM 777 CZ2 TRP A 50 -5.967 -9.373 -3.102 1.00 0.00 C ATOM 778 CZ3 TRP A 50 -5.209 -8.850 -0.872 1.00 0.00 C ATOM 779 CH2 TRP A 50 -6.152 -9.400 -1.747 1.00 0.00 C ATOM 0 H TRP A 50 -1.284 -5.305 -5.247 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.390 -5.118 -2.507 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.703 -7.358 -3.695 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -1.339 -7.291 -2.064 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -2.559 -7.724 -5.713 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -4.851 -8.917 -5.710 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.333 -7.835 -0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -6.698 -9.797 -3.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -5.387 -8.888 0.193 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.045 -9.855 -1.344 1.00 0.00 H new ATOM 790 N PHE A 51 -0.139 -4.572 -1.508 1.00 0.00 N ATOM 791 CA PHE A 51 1.111 -4.048 -0.981 1.00 0.00 C ATOM 792 C PHE A 51 1.414 -4.680 0.377 1.00 0.00 C ATOM 793 O PHE A 51 0.501 -5.150 1.063 1.00 0.00 O ATOM 794 CB PHE A 51 1.048 -2.512 -0.864 1.00 0.00 C ATOM 795 CG PHE A 51 0.053 -2.006 0.147 1.00 0.00 C ATOM 796 CD1 PHE A 51 0.374 -1.982 1.493 1.00 0.00 C ATOM 797 CD2 PHE A 51 -1.200 -1.556 -0.244 1.00 0.00 C ATOM 798 CE1 PHE A 51 -0.529 -1.531 2.428 1.00 0.00 C ATOM 799 CE2 PHE A 51 -2.108 -1.099 0.690 1.00 0.00 C ATOM 800 CZ PHE A 51 -1.771 -1.091 2.028 1.00 0.00 C ATOM 0 H PHE A 51 -0.877 -4.681 -0.812 1.00 0.00 H new ATOM 0 HA PHE A 51 1.915 -4.303 -1.671 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.038 -2.139 -0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 51 0.800 -2.095 -1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.347 -2.322 1.814 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.468 -1.563 -1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -0.264 -1.522 3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.080 -0.749 0.374 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.481 -0.740 2.762 1.00 0.00 H new ATOM 810 N PRO A 52 2.695 -4.734 0.769 1.00 0.00 N ATOM 811 CA PRO A 52 3.092 -5.199 2.099 1.00 0.00 C ATOM 812 C PRO A 52 2.681 -4.207 3.189 1.00 0.00 C ATOM 813 O PRO A 52 2.960 -3.010 3.091 1.00 0.00 O ATOM 814 CB PRO A 52 4.622 -5.307 2.013 1.00 0.00 C ATOM 815 CG PRO A 52 4.949 -5.202 0.560 1.00 0.00 C ATOM 816 CD PRO A 52 3.857 -4.375 -0.050 1.00 0.00 C ATOM 0 HA PRO A 52 2.612 -6.141 2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.104 -4.512 2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.972 -6.253 2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.922 -4.734 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.996 -6.188 0.098 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.077 -3.309 0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.703 -4.617 -1.102 1.00 0.00 H new ATOM 824 N SER A 53 2.034 -4.719 4.228 1.00 0.00 N ATOM 825 CA SER A 53 1.471 -3.889 5.290 1.00 0.00 C ATOM 826 C SER A 53 2.530 -3.083 6.049 1.00 0.00 C ATOM 827 O SER A 53 2.212 -2.093 6.707 1.00 0.00 O ATOM 828 CB SER A 53 0.701 -4.781 6.261 1.00 0.00 C ATOM 829 OG SER A 53 1.454 -5.944 6.575 1.00 0.00 O ATOM 0 H SER A 53 1.884 -5.719 4.360 1.00 0.00 H new ATOM 0 HA SER A 53 0.807 -3.163 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.479 -4.228 7.173 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.254 -5.067 5.821 1.00 0.00 H new ATOM 0 HG SER A 53 0.947 -6.504 7.199 1.00 0.00 H new ATOM 835 N ASN A 54 3.789 -3.493 5.957 1.00 0.00 N ATOM 836 CA ASN A 54 4.855 -2.813 6.683 1.00 0.00 C ATOM 837 C ASN A 54 5.422 -1.651 5.862 1.00 0.00 C ATOM 838 O ASN A 54 6.338 -0.953 6.299 1.00 0.00 O ATOM 839 CB ASN A 54 5.964 -3.801 7.055 1.00 0.00 C ATOM 840 CG ASN A 54 6.892 -3.264 8.135 1.00 0.00 C ATOM 841 OD1 ASN A 54 6.353 -2.462 9.040 1.00 0.00 O flip ATOM 842 ND2 ASN A 54 8.085 -3.573 8.156 1.00 0.00 N flip ATOM 0 H ASN A 54 4.095 -4.285 5.393 1.00 0.00 H new ATOM 0 HA ASN A 54 4.433 -2.403 7.601 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.515 -4.733 7.398 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.547 -4.038 6.165 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.464 -4.194 7.441 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.694 -3.208 8.889 1.00 0.00 H new ATOM 849 N TYR A 55 4.871 -1.434 4.672 1.00 0.00 N ATOM 850 CA TYR A 55 5.308 -0.325 3.832 1.00 0.00 C ATOM 851 C TYR A 55 4.331 0.842 3.894 1.00 0.00 C ATOM 852 O TYR A 55 4.507 1.845 3.202 1.00 0.00 O ATOM 853 CB TYR A 55 5.501 -0.774 2.382 1.00 0.00 C ATOM 854 CG TYR A 55 6.882 -1.328 2.096 1.00 0.00 C ATOM 855 CD1 TYR A 55 7.965 -0.475 1.919 1.00 0.00 C ATOM 856 CD2 TYR A 55 7.104 -2.696 1.999 1.00 0.00 C ATOM 857 CE1 TYR A 55 9.228 -0.969 1.648 1.00 0.00 C ATOM 858 CE2 TYR A 55 8.365 -3.198 1.731 1.00 0.00 C ATOM 859 CZ TYR A 55 9.425 -2.331 1.559 1.00 0.00 C ATOM 860 OH TYR A 55 10.680 -2.828 1.284 1.00 0.00 O ATOM 0 H TYR A 55 4.128 -2.006 4.270 1.00 0.00 H new ATOM 0 HA TYR A 55 6.268 0.014 4.222 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.757 -1.535 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.314 0.072 1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 55 7.818 0.592 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 55 6.278 -3.379 2.135 1.00 0.00 H new ATOM 0 HE1 TYR A 55 10.057 -0.291 1.507 1.00 0.00 H new ATOM 0 HE2 TYR A 55 8.519 -4.264 1.657 1.00 0.00 H new ATOM 0 HH TYR A 55 10.645 -3.807 1.257 1.00 0.00 H new ATOM 870 N VAL A 56 3.310 0.721 4.730 1.00 0.00 N ATOM 871 CA VAL A 56 2.366 1.813 4.924 1.00 0.00 C ATOM 872 C VAL A 56 2.433 2.355 6.343 1.00 0.00 C ATOM 873 O VAL A 56 3.124 1.807 7.200 1.00 0.00 O ATOM 874 CB VAL A 56 0.916 1.427 4.587 1.00 0.00 C ATOM 875 CG1 VAL A 56 0.743 1.332 3.082 1.00 0.00 C ATOM 876 CG2 VAL A 56 0.514 0.128 5.271 1.00 0.00 C ATOM 0 H VAL A 56 3.114 -0.115 5.281 1.00 0.00 H new ATOM 0 HA VAL A 56 2.669 2.591 4.223 1.00 0.00 H new ATOM 0 HB VAL A 56 0.254 2.206 4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.286 1.058 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.973 2.296 2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.418 0.574 2.685 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.516 -0.116 5.012 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.172 -0.676 4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.598 0.244 6.351 1.00 0.00 H new ATOM 886 N THR A 57 1.737 3.452 6.557 1.00 0.00 N ATOM 887 CA THR A 57 1.697 4.127 7.831 1.00 0.00 C ATOM 888 C THR A 57 0.272 4.568 8.123 1.00 0.00 C ATOM 889 O THR A 57 -0.209 5.553 7.558 1.00 0.00 O ATOM 890 CB THR A 57 2.619 5.363 7.820 1.00 0.00 C ATOM 891 OG1 THR A 57 3.967 4.972 7.523 1.00 0.00 O ATOM 892 CG2 THR A 57 2.580 6.102 9.148 1.00 0.00 C ATOM 0 H THR A 57 1.175 3.905 5.836 1.00 0.00 H new ATOM 0 HA THR A 57 2.041 3.438 8.602 1.00 0.00 H new ATOM 0 HB THR A 57 2.256 6.039 7.046 1.00 0.00 H new ATOM 0 HG1 THR A 57 4.544 5.764 7.517 1.00 0.00 H new ATOM 0 HG21 THR A 57 3.242 6.967 9.103 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.562 6.434 9.350 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.908 5.435 9.945 1.00 0.00 H new ATOM 900 N GLU A 58 -0.407 3.836 8.980 1.00 0.00 N ATOM 901 CA GLU A 58 -1.774 4.166 9.319 1.00 0.00 C ATOM 902 C GLU A 58 -1.799 5.062 10.541 1.00 0.00 C ATOM 903 O GLU A 58 -2.177 6.230 10.453 1.00 0.00 O ATOM 904 CB GLU A 58 -2.595 2.906 9.575 1.00 0.00 C ATOM 905 CG GLU A 58 -2.807 2.056 8.335 1.00 0.00 C ATOM 906 CD GLU A 58 -3.904 1.034 8.517 1.00 0.00 C ATOM 907 OE1 GLU A 58 -3.712 0.073 9.290 1.00 0.00 O ATOM 908 OE2 GLU A 58 -4.977 1.189 7.900 1.00 0.00 O ATOM 0 H GLU A 58 -0.036 3.012 9.453 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.219 4.694 8.475 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.096 2.306 10.336 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.566 3.191 9.980 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.053 2.703 7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.877 1.546 8.084 1.00 0.00 H new ATOM 915 N GLU A 59 -1.355 4.510 11.667 1.00 0.00 N ATOM 916 CA GLU A 59 -1.316 5.227 12.937 1.00 0.00 C ATOM 917 C GLU A 59 -0.492 4.463 13.969 1.00 0.00 C ATOM 918 O GLU A 59 -0.924 3.424 14.477 1.00 0.00 O ATOM 919 CB GLU A 59 -2.727 5.465 13.487 1.00 0.00 C ATOM 920 CG GLU A 59 -3.308 6.823 13.127 1.00 0.00 C ATOM 921 CD GLU A 59 -2.508 7.967 13.714 1.00 0.00 C ATOM 922 OE1 GLU A 59 -1.511 8.391 13.088 1.00 0.00 O ATOM 923 OE2 GLU A 59 -2.871 8.449 14.803 1.00 0.00 O ATOM 0 H GLU A 59 -1.012 3.551 11.724 1.00 0.00 H new ATOM 0 HA GLU A 59 -0.847 6.192 12.747 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.389 4.686 13.110 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.705 5.367 14.572 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.341 6.925 12.042 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.336 6.881 13.484 1.00 0.00 H new ATOM 930 N GLY A 60 0.702 4.968 14.248 1.00 0.00 N ATOM 931 CA GLY A 60 1.512 4.424 15.323 1.00 0.00 C ATOM 932 C GLY A 60 2.170 3.106 14.972 1.00 0.00 C ATOM 933 O GLY A 60 2.529 2.327 15.859 1.00 0.00 O ATOM 0 H GLY A 60 1.127 5.748 13.747 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.283 5.147 15.589 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.887 4.286 16.205 1.00 0.00 H new ATOM 937 N ASP A 61 2.333 2.852 13.687 1.00 0.00 N ATOM 938 CA ASP A 61 2.978 1.635 13.227 1.00 0.00 C ATOM 939 C ASP A 61 4.346 1.964 12.652 1.00 0.00 C ATOM 940 O ASP A 61 5.332 1.320 13.059 1.00 0.00 O ATOM 941 CB ASP A 61 2.114 0.906 12.192 1.00 0.00 C ATOM 942 CG ASP A 61 1.888 1.713 10.934 1.00 0.00 C ATOM 943 OD1 ASP A 61 0.986 2.580 10.934 1.00 0.00 O ATOM 944 OD2 ASP A 61 2.605 1.475 9.939 1.00 0.00 O ATOM 0 H ASP A 61 2.026 3.475 12.940 1.00 0.00 H new ATOM 0 HA ASP A 61 3.103 0.966 14.078 1.00 0.00 H new ATOM 0 HB2 ASP A 61 2.591 -0.038 11.930 1.00 0.00 H new ATOM 0 HB3 ASP A 61 1.150 0.663 12.639 1.00 0.00 H new TER 949 ASP A 61