USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 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 10 LYS NZ :NH3+ 153:sc= 1.12 (180deg=-0.336) USER MOD Set 1.2: A 57 THR OG1 : rot -110:sc= 0.146 USER MOD Set 2.1: A 27 THR OG1 : rot -45:sc= 0.901 USER MOD Set 2.2: A 44 TYR OH : rot 180:sc= -0.916 USER MOD Set 3.1: A 22 SER OG : rot 48:sc= 0.0464 USER MOD Set 3.2: A 47 GLN : amide:sc= -0.0504 X(o=-0.004,f=0.12!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 41:sc= 0.0711 USER MOD Single : A 4 ASN : amide:sc= -0.539 X(o=-0.54,f=-0.68) USER MOD Single : A 5 MET CE :methyl -175:sc= 0 (180deg=-0.0246) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.361 K(o=-0.36,f=-1.9) USER MOD Single : A 13 TYR OH : rot -131:sc= 1.2 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 -145:sc= -0.448 (180deg=-1.96!) USER MOD Single : A 34 LYS NZ :NH3+ 161:sc= 1.11 (180deg=0.974) USER MOD Single : A 35 CYS SG : rot 180:sc= 0.42 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 51:sc= 0.0632 USER MOD Single : A 45 ASN : amide:sc= -0.0836 X(o=-0.084,f=-0.35) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0174 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.906 -1.806 9.739 1.00 0.00 N ATOM 2 CA GLY A 1 -16.041 -0.345 9.526 1.00 0.00 C ATOM 3 C GLY A 1 -15.894 0.031 8.070 1.00 0.00 C ATOM 4 O GLY A 1 -16.494 -0.597 7.194 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.013 -2.021 10.751 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.642 -2.305 9.199 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.968 -2.119 9.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.014 -0.014 9.889 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.287 0.178 10.113 1.00 0.00 H new ATOM 8 N SER A 2 -15.097 1.055 7.805 1.00 0.00 N ATOM 9 CA SER A 2 -14.880 1.519 6.446 1.00 0.00 C ATOM 10 C SER A 2 -13.752 0.745 5.770 1.00 0.00 C ATOM 11 O SER A 2 -12.611 0.758 6.233 1.00 0.00 O ATOM 12 CB SER A 2 -14.567 3.019 6.454 1.00 0.00 C ATOM 13 OG SER A 2 -13.612 3.339 7.455 1.00 0.00 O ATOM 0 H SER A 2 -14.589 1.581 8.516 1.00 0.00 H new ATOM 0 HA SER A 2 -15.792 1.344 5.874 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.188 3.319 5.477 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.483 3.583 6.628 1.00 0.00 H new ATOM 0 HG SER A 2 -12.913 2.652 7.472 1.00 0.00 H new ATOM 19 N LEU A 3 -14.079 0.064 4.678 1.00 0.00 N ATOM 20 CA LEU A 3 -13.086 -0.660 3.889 1.00 0.00 C ATOM 21 C LEU A 3 -12.429 0.286 2.891 1.00 0.00 C ATOM 22 O LEU A 3 -12.528 0.105 1.682 1.00 0.00 O ATOM 23 CB LEU A 3 -13.723 -1.852 3.158 1.00 0.00 C ATOM 24 CG LEU A 3 -13.853 -3.138 3.979 1.00 0.00 C ATOM 25 CD1 LEU A 3 -14.722 -2.921 5.204 1.00 0.00 C ATOM 26 CD2 LEU A 3 -14.423 -4.256 3.128 1.00 0.00 C ATOM 0 H LEU A 3 -15.030 -0.003 4.316 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.326 -1.050 4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.716 -1.558 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.131 -2.068 2.268 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.855 -3.422 4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.796 -3.851 5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.277 -2.150 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.718 -2.605 4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.508 -5.162 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.409 -3.969 2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.762 -4.442 2.281 1.00 0.00 H new ATOM 38 N ASN A 4 -11.758 1.293 3.432 1.00 0.00 N ATOM 39 CA ASN A 4 -11.171 2.392 2.666 1.00 0.00 C ATOM 40 C ASN A 4 -10.233 3.177 3.575 1.00 0.00 C ATOM 41 O ASN A 4 -10.408 4.379 3.769 1.00 0.00 O ATOM 42 CB ASN A 4 -12.247 3.359 2.124 1.00 0.00 C ATOM 43 CG ASN A 4 -12.944 2.873 0.864 1.00 0.00 C ATOM 44 OD1 ASN A 4 -12.426 3.020 -0.243 1.00 0.00 O ATOM 45 ND2 ASN A 4 -14.150 2.342 1.015 1.00 0.00 N ATOM 0 H ASN A 4 -11.601 1.374 4.437 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.639 1.962 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.995 3.523 2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.783 4.324 1.920 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -14.680 2.040 0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -14.547 2.236 1.948 1.00 0.00 H new ATOM 52 N MET A 5 -9.256 2.496 4.152 1.00 0.00 N ATOM 53 CA MET A 5 -8.380 3.117 5.137 1.00 0.00 C ATOM 54 C MET A 5 -7.216 3.840 4.462 1.00 0.00 C ATOM 55 O MET A 5 -6.405 3.217 3.781 1.00 0.00 O ATOM 56 CB MET A 5 -7.834 2.055 6.094 1.00 0.00 C ATOM 57 CG MET A 5 -7.164 2.636 7.328 1.00 0.00 C ATOM 58 SD MET A 5 -8.322 3.506 8.402 1.00 0.00 S ATOM 59 CE MET A 5 -7.222 4.096 9.691 1.00 0.00 C ATOM 0 H MET A 5 -9.049 1.516 3.957 1.00 0.00 H new ATOM 0 HA MET A 5 -8.965 3.849 5.694 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.651 1.405 6.406 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.116 1.431 5.561 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.687 1.833 7.890 1.00 0.00 H new ATOM 0 HG3 MET A 5 -6.375 3.322 7.019 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.806 4.577 10.476 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.671 3.255 10.113 1.00 0.00 H new ATOM 0 HE3 MET A 5 -6.519 4.815 9.269 1.00 0.00 H new ATOM 69 N PRO A 6 -7.110 5.162 4.648 1.00 0.00 N ATOM 70 CA PRO A 6 -6.013 5.947 4.093 1.00 0.00 C ATOM 71 C PRO A 6 -4.735 5.766 4.900 1.00 0.00 C ATOM 72 O PRO A 6 -4.733 5.937 6.117 1.00 0.00 O ATOM 73 CB PRO A 6 -6.503 7.399 4.195 1.00 0.00 C ATOM 74 CG PRO A 6 -7.907 7.327 4.707 1.00 0.00 C ATOM 75 CD PRO A 6 -8.042 6.002 5.399 1.00 0.00 C ATOM 0 HA PRO A 6 -5.771 5.646 3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.871 7.977 4.869 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.467 7.892 3.223 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.111 8.147 5.396 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.623 7.412 3.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.774 6.065 6.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.062 5.621 5.352 1.00 0.00 H new ATOM 83 N ALA A 7 -3.652 5.429 4.225 1.00 0.00 N ATOM 84 CA ALA A 7 -2.399 5.161 4.907 1.00 0.00 C ATOM 85 C ALA A 7 -1.231 5.829 4.209 1.00 0.00 C ATOM 86 O ALA A 7 -1.146 5.833 2.981 1.00 0.00 O ATOM 87 CB ALA A 7 -2.158 3.666 5.028 1.00 0.00 C ATOM 0 H ALA A 7 -3.614 5.335 3.210 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.477 5.584 5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.213 3.490 5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.970 3.211 5.595 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.117 3.222 4.033 1.00 0.00 H new ATOM 93 N TYR A 8 -0.336 6.388 5.004 1.00 0.00 N ATOM 94 CA TYR A 8 0.838 7.070 4.493 1.00 0.00 C ATOM 95 C TYR A 8 1.925 6.056 4.160 1.00 0.00 C ATOM 96 O TYR A 8 2.134 5.099 4.904 1.00 0.00 O ATOM 97 CB TYR A 8 1.355 8.068 5.537 1.00 0.00 C ATOM 98 CG TYR A 8 0.309 9.059 6.013 1.00 0.00 C ATOM 99 CD1 TYR A 8 -0.690 9.527 5.161 1.00 0.00 C ATOM 100 CD2 TYR A 8 0.326 9.528 7.321 1.00 0.00 C ATOM 101 CE1 TYR A 8 -1.637 10.433 5.604 1.00 0.00 C ATOM 102 CE2 TYR A 8 -0.619 10.432 7.770 1.00 0.00 C ATOM 103 CZ TYR A 8 -1.596 10.880 6.908 1.00 0.00 C ATOM 104 OH TYR A 8 -2.541 11.780 7.352 1.00 0.00 O ATOM 0 H TYR A 8 -0.403 6.382 6.022 1.00 0.00 H new ATOM 0 HA TYR A 8 0.569 7.611 3.586 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.735 7.515 6.396 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.196 8.618 5.114 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.725 9.177 4.140 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.091 9.180 7.999 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.404 10.788 4.932 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.591 10.785 8.790 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.373 11.993 8.294 1.00 0.00 H new ATOM 114 N VAL A 9 2.599 6.251 3.039 1.00 0.00 N ATOM 115 CA VAL A 9 3.686 5.368 2.655 1.00 0.00 C ATOM 116 C VAL A 9 4.952 5.712 3.427 1.00 0.00 C ATOM 117 O VAL A 9 5.372 6.871 3.468 1.00 0.00 O ATOM 118 CB VAL A 9 3.979 5.432 1.144 1.00 0.00 C ATOM 119 CG1 VAL A 9 5.163 4.545 0.796 1.00 0.00 C ATOM 120 CG2 VAL A 9 2.761 5.016 0.342 1.00 0.00 C ATOM 0 H VAL A 9 2.414 7.009 2.382 1.00 0.00 H new ATOM 0 HA VAL A 9 3.369 4.354 2.897 1.00 0.00 H new ATOM 0 HB VAL A 9 4.225 6.463 0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.357 4.601 -0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.044 4.882 1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.939 3.514 1.070 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.991 5.069 -0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.485 3.995 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.931 5.685 0.568 1.00 0.00 H new ATOM 130 N LYS A 10 5.552 4.697 4.028 1.00 0.00 N ATOM 131 CA LYS A 10 6.740 4.878 4.854 1.00 0.00 C ATOM 132 C LYS A 10 8.004 4.850 4.004 1.00 0.00 C ATOM 133 O LYS A 10 8.874 5.706 4.142 1.00 0.00 O ATOM 134 CB LYS A 10 6.833 3.778 5.913 1.00 0.00 C ATOM 135 CG LYS A 10 5.581 3.611 6.751 1.00 0.00 C ATOM 136 CD LYS A 10 5.776 2.550 7.821 1.00 0.00 C ATOM 137 CE LYS A 10 6.704 3.026 8.928 1.00 0.00 C ATOM 138 NZ LYS A 10 6.134 4.183 9.674 1.00 0.00 N ATOM 0 H LYS A 10 5.234 3.730 3.959 1.00 0.00 H new ATOM 0 HA LYS A 10 6.655 5.849 5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.054 2.832 5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.672 3.996 6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.324 4.561 7.219 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.744 3.335 6.109 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.809 2.282 8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.185 1.647 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.893 2.206 9.620 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.665 3.309 8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.515 4.194 10.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.391 5.068 9.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.098 4.096 9.710 1.00 0.00 H new ATOM 152 N PHE A 11 8.100 3.852 3.134 1.00 0.00 N ATOM 153 CA PHE A 11 9.292 3.659 2.323 1.00 0.00 C ATOM 154 C PHE A 11 8.922 3.531 0.855 1.00 0.00 C ATOM 155 O PHE A 11 7.863 3.000 0.522 1.00 0.00 O ATOM 156 CB PHE A 11 10.058 2.411 2.776 1.00 0.00 C ATOM 157 CG PHE A 11 10.512 2.462 4.207 1.00 0.00 C ATOM 158 CD1 PHE A 11 11.625 3.204 4.568 1.00 0.00 C ATOM 159 CD2 PHE A 11 9.828 1.764 5.191 1.00 0.00 C ATOM 160 CE1 PHE A 11 12.046 3.250 5.882 1.00 0.00 C ATOM 161 CE2 PHE A 11 10.244 1.807 6.506 1.00 0.00 C ATOM 162 CZ PHE A 11 11.355 2.551 6.852 1.00 0.00 C ATOM 0 H PHE A 11 7.365 3.164 2.973 1.00 0.00 H new ATOM 0 HA PHE A 11 9.933 4.531 2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.422 1.536 2.638 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.928 2.278 2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.169 3.752 3.813 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.959 1.180 4.925 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.915 3.832 6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.702 1.260 7.263 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.683 2.586 7.880 1.00 0.00 H new ATOM 172 N ASN A 12 9.798 4.014 -0.013 1.00 0.00 N ATOM 173 CA ASN A 12 9.564 3.961 -1.451 1.00 0.00 C ATOM 174 C ASN A 12 9.664 2.522 -1.948 1.00 0.00 C ATOM 175 O ASN A 12 10.730 1.910 -1.906 1.00 0.00 O ATOM 176 CB ASN A 12 10.580 4.834 -2.191 1.00 0.00 C ATOM 177 CG ASN A 12 10.330 4.873 -3.688 1.00 0.00 C ATOM 178 OD1 ASN A 12 9.191 4.797 -4.140 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.395 4.978 -4.466 1.00 0.00 N ATOM 0 H ASN A 12 10.681 4.449 0.253 1.00 0.00 H new ATOM 0 HA ASN A 12 8.562 4.340 -1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.542 5.848 -1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.585 4.456 -2.003 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.286 4.998 -5.480 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.325 5.039 -4.052 1.00 0.00 H new ATOM 186 N TYR A 13 8.550 1.987 -2.407 1.00 0.00 N ATOM 187 CA TYR A 13 8.507 0.628 -2.907 1.00 0.00 C ATOM 188 C TYR A 13 8.125 0.631 -4.381 1.00 0.00 C ATOM 189 O TYR A 13 6.953 0.775 -4.731 1.00 0.00 O ATOM 190 CB TYR A 13 7.510 -0.206 -2.094 1.00 0.00 C ATOM 191 CG TYR A 13 7.421 -1.658 -2.521 1.00 0.00 C ATOM 192 CD1 TYR A 13 8.431 -2.559 -2.206 1.00 0.00 C ATOM 193 CD2 TYR A 13 6.323 -2.127 -3.233 1.00 0.00 C ATOM 194 CE1 TYR A 13 8.348 -3.886 -2.587 1.00 0.00 C ATOM 195 CE2 TYR A 13 6.234 -3.453 -3.620 1.00 0.00 C ATOM 196 CZ TYR A 13 7.250 -4.329 -3.293 1.00 0.00 C ATOM 197 OH TYR A 13 7.169 -5.655 -3.664 1.00 0.00 O ATOM 0 H TYR A 13 7.656 2.477 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 13 9.495 0.179 -2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.792 -0.165 -1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.522 0.247 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.295 -2.218 -1.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.526 -1.445 -3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.141 -4.573 -2.332 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.375 -3.800 -4.175 1.00 0.00 H new ATOM 0 HH TYR A 13 6.934 -5.715 -4.613 1.00 0.00 H new ATOM 207 N MET A 14 9.125 0.493 -5.239 1.00 0.00 N ATOM 208 CA MET A 14 8.898 0.488 -6.676 1.00 0.00 C ATOM 209 C MET A 14 8.399 -0.879 -7.127 1.00 0.00 C ATOM 210 O MET A 14 9.148 -1.859 -7.115 1.00 0.00 O ATOM 211 CB MET A 14 10.180 0.863 -7.429 1.00 0.00 C ATOM 212 CG MET A 14 10.015 0.887 -8.940 1.00 0.00 C ATOM 213 SD MET A 14 8.750 2.052 -9.482 1.00 0.00 S ATOM 214 CE MET A 14 8.829 1.831 -11.260 1.00 0.00 C ATOM 0 H MET A 14 10.101 0.383 -4.965 1.00 0.00 H new ATOM 0 HA MET A 14 8.136 1.233 -6.906 1.00 0.00 H new ATOM 0 HB2 MET A 14 10.514 1.845 -7.093 1.00 0.00 H new ATOM 0 HB3 MET A 14 10.965 0.153 -7.169 1.00 0.00 H new ATOM 0 HG2 MET A 14 10.967 1.150 -9.401 1.00 0.00 H new ATOM 0 HG3 MET A 14 9.756 -0.113 -9.289 1.00 0.00 H new ATOM 0 HE1 MET A 14 8.103 2.486 -11.741 1.00 0.00 H new ATOM 0 HE2 MET A 14 9.830 2.078 -11.613 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.602 0.794 -11.508 1.00 0.00 H new ATOM 224 N ALA A 15 7.127 -0.934 -7.495 1.00 0.00 N ATOM 225 CA ALA A 15 6.511 -2.169 -7.950 1.00 0.00 C ATOM 226 C ALA A 15 6.877 -2.444 -9.398 1.00 0.00 C ATOM 227 O ALA A 15 7.145 -1.520 -10.167 1.00 0.00 O ATOM 228 CB ALA A 15 5.001 -2.098 -7.785 1.00 0.00 C ATOM 0 H ALA A 15 6.499 -0.131 -7.486 1.00 0.00 H new ATOM 0 HA ALA A 15 6.887 -2.990 -7.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.553 -3.030 -8.130 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.757 -1.945 -6.734 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.609 -1.268 -8.373 1.00 0.00 H new ATOM 234 N GLU A 16 6.900 -3.715 -9.766 1.00 0.00 N ATOM 235 CA GLU A 16 7.278 -4.109 -11.117 1.00 0.00 C ATOM 236 C GLU A 16 6.180 -4.944 -11.762 1.00 0.00 C ATOM 237 O GLU A 16 6.082 -5.029 -12.987 1.00 0.00 O ATOM 238 CB GLU A 16 8.579 -4.910 -11.076 1.00 0.00 C ATOM 239 CG GLU A 16 9.682 -4.235 -10.284 1.00 0.00 C ATOM 240 CD GLU A 16 10.945 -5.058 -10.246 1.00 0.00 C ATOM 241 OE1 GLU A 16 11.091 -5.881 -9.319 1.00 0.00 O ATOM 242 OE2 GLU A 16 11.803 -4.879 -11.139 1.00 0.00 O ATOM 0 H GLU A 16 6.662 -4.492 -9.150 1.00 0.00 H new ATOM 0 HA GLU A 16 7.423 -3.208 -11.713 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.379 -5.890 -10.643 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.925 -5.077 -12.096 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.898 -3.261 -10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.337 -4.055 -9.266 1.00 0.00 H new ATOM 249 N ARG A 17 5.356 -5.548 -10.925 1.00 0.00 N ATOM 250 CA ARG A 17 4.342 -6.483 -11.378 1.00 0.00 C ATOM 251 C ARG A 17 2.947 -5.942 -11.069 1.00 0.00 C ATOM 252 O ARG A 17 2.782 -5.150 -10.145 1.00 0.00 O ATOM 253 CB ARG A 17 4.598 -7.821 -10.684 1.00 0.00 C ATOM 254 CG ARG A 17 3.820 -8.994 -11.237 1.00 0.00 C ATOM 255 CD ARG A 17 4.478 -10.296 -10.817 1.00 0.00 C ATOM 256 NE ARG A 17 3.614 -11.456 -11.013 1.00 0.00 N ATOM 257 CZ ARG A 17 3.988 -12.559 -11.654 1.00 0.00 C ATOM 258 NH1 ARG A 17 5.139 -12.596 -12.313 1.00 0.00 N ATOM 259 NH2 ARG A 17 3.198 -13.621 -11.659 1.00 0.00 N ATOM 0 H ARG A 17 5.370 -5.405 -9.915 1.00 0.00 H new ATOM 0 HA ARG A 17 4.395 -6.620 -12.458 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.662 -8.048 -10.750 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.360 -7.714 -9.626 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.792 -8.963 -10.875 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.777 -8.933 -12.324 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.397 -10.433 -11.386 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.760 -10.233 -9.766 1.00 0.00 H new ATOM 0 HE ARG A 17 2.667 -11.418 -10.636 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.744 -11.775 -12.330 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.419 -13.446 -12.802 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.303 -13.593 -11.171 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.485 -14.467 -12.151 1.00 0.00 H new ATOM 273 N GLU A 18 1.954 -6.365 -11.850 1.00 0.00 N ATOM 274 CA GLU A 18 0.590 -5.844 -11.718 1.00 0.00 C ATOM 275 C GLU A 18 -0.050 -6.233 -10.388 1.00 0.00 C ATOM 276 O GLU A 18 -0.967 -5.563 -9.917 1.00 0.00 O ATOM 277 CB GLU A 18 -0.282 -6.345 -12.867 1.00 0.00 C ATOM 278 CG GLU A 18 0.155 -5.844 -14.232 1.00 0.00 C ATOM 279 CD GLU A 18 -0.550 -6.567 -15.355 1.00 0.00 C ATOM 280 OE1 GLU A 18 -0.174 -7.722 -15.639 1.00 0.00 O ATOM 281 OE2 GLU A 18 -1.491 -5.998 -15.947 1.00 0.00 O ATOM 0 H GLU A 18 2.066 -7.067 -12.581 1.00 0.00 H new ATOM 0 HA GLU A 18 0.660 -4.757 -11.751 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.272 -7.435 -12.870 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.312 -6.037 -12.690 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.046 -4.775 -14.307 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.232 -5.974 -14.338 1.00 0.00 H new ATOM 288 N ASP A 19 0.428 -7.317 -9.787 1.00 0.00 N ATOM 289 CA ASP A 19 -0.088 -7.756 -8.493 1.00 0.00 C ATOM 290 C ASP A 19 0.664 -7.080 -7.351 1.00 0.00 C ATOM 291 O ASP A 19 0.528 -7.463 -6.185 1.00 0.00 O ATOM 292 CB ASP A 19 -0.039 -9.287 -8.352 1.00 0.00 C ATOM 293 CG ASP A 19 1.292 -9.892 -8.750 1.00 0.00 C ATOM 294 OD1 ASP A 19 2.287 -9.705 -8.024 1.00 0.00 O ATOM 295 OD2 ASP A 19 1.340 -10.579 -9.794 1.00 0.00 O ATOM 0 H ASP A 19 1.167 -7.906 -10.171 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.135 -7.456 -8.439 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.255 -9.555 -7.318 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.826 -9.725 -8.966 1.00 0.00 H new ATOM 300 N GLU A 20 1.439 -6.059 -7.694 1.00 0.00 N ATOM 301 CA GLU A 20 2.116 -5.230 -6.708 1.00 0.00 C ATOM 302 C GLU A 20 1.517 -3.832 -6.721 1.00 0.00 C ATOM 303 O GLU A 20 0.741 -3.490 -7.614 1.00 0.00 O ATOM 304 CB GLU A 20 3.611 -5.127 -7.001 1.00 0.00 C ATOM 305 CG GLU A 20 4.370 -6.417 -6.802 1.00 0.00 C ATOM 306 CD GLU A 20 5.847 -6.258 -7.104 1.00 0.00 C ATOM 307 OE1 GLU A 20 6.196 -5.869 -8.243 1.00 0.00 O ATOM 308 OE2 GLU A 20 6.670 -6.502 -6.199 1.00 0.00 O ATOM 0 H GLU A 20 1.615 -5.784 -8.660 1.00 0.00 H new ATOM 0 HA GLU A 20 1.982 -5.694 -5.731 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.746 -4.794 -8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.044 -4.361 -6.358 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.244 -6.757 -5.774 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.949 -7.189 -7.446 1.00 0.00 H new ATOM 315 N LEU A 21 1.880 -3.025 -5.742 1.00 0.00 N ATOM 316 CA LEU A 21 1.466 -1.635 -5.710 1.00 0.00 C ATOM 317 C LEU A 21 2.678 -0.748 -5.456 1.00 0.00 C ATOM 318 O LEU A 21 3.386 -0.926 -4.463 1.00 0.00 O ATOM 319 CB LEU A 21 0.411 -1.417 -4.622 1.00 0.00 C ATOM 320 CG LEU A 21 -0.190 -0.009 -4.565 1.00 0.00 C ATOM 321 CD1 LEU A 21 -0.897 0.326 -5.871 1.00 0.00 C ATOM 322 CD2 LEU A 21 -1.154 0.114 -3.397 1.00 0.00 C ATOM 0 H LEU A 21 2.463 -3.310 -4.955 1.00 0.00 H new ATOM 0 HA LEU A 21 1.025 -1.372 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.397 -2.133 -4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.859 -1.642 -3.654 1.00 0.00 H new ATOM 0 HG LEU A 21 0.623 0.702 -4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.317 1.330 -5.810 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.183 0.280 -6.693 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.698 -0.392 -6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.570 1.121 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.961 -0.610 -3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.623 -0.081 -2.465 1.00 0.00 H new ATOM 334 N SER A 22 2.926 0.187 -6.360 1.00 0.00 N ATOM 335 CA SER A 22 4.062 1.085 -6.233 1.00 0.00 C ATOM 336 C SER A 22 3.802 2.130 -5.157 1.00 0.00 C ATOM 337 O SER A 22 2.968 3.023 -5.326 1.00 0.00 O ATOM 338 CB SER A 22 4.354 1.749 -7.578 1.00 0.00 C ATOM 339 OG SER A 22 3.150 2.102 -8.235 1.00 0.00 O ATOM 0 H SER A 22 2.355 0.343 -7.190 1.00 0.00 H new ATOM 0 HA SER A 22 4.936 0.507 -5.934 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.965 2.639 -7.425 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.931 1.071 -8.206 1.00 0.00 H new ATOM 0 HG SER A 22 2.558 2.566 -7.607 1.00 0.00 H new ATOM 345 N LEU A 23 4.510 2.002 -4.048 1.00 0.00 N ATOM 346 CA LEU A 23 4.335 2.905 -2.930 1.00 0.00 C ATOM 347 C LEU A 23 5.418 3.972 -2.940 1.00 0.00 C ATOM 348 O LEU A 23 6.601 3.665 -3.024 1.00 0.00 O ATOM 349 CB LEU A 23 4.371 2.143 -1.603 1.00 0.00 C ATOM 350 CG LEU A 23 3.330 1.032 -1.449 1.00 0.00 C ATOM 351 CD1 LEU A 23 3.349 0.493 -0.029 1.00 0.00 C ATOM 352 CD2 LEU A 23 1.942 1.541 -1.804 1.00 0.00 C ATOM 0 H LEU A 23 5.213 1.278 -3.900 1.00 0.00 H new ATOM 0 HA LEU A 23 3.360 3.383 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.362 1.706 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.236 2.857 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 23 3.582 0.224 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.605 -0.297 0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.337 0.091 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.119 1.298 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.218 0.735 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.677 2.366 -1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.935 1.888 -2.837 1.00 0.00 H new ATOM 364 N ILE A 24 5.011 5.222 -2.839 1.00 0.00 N ATOM 365 CA ILE A 24 5.943 6.331 -2.844 1.00 0.00 C ATOM 366 C ILE A 24 6.006 6.954 -1.469 1.00 0.00 C ATOM 367 O ILE A 24 4.995 7.444 -0.961 1.00 0.00 O ATOM 368 CB ILE A 24 5.527 7.422 -3.855 1.00 0.00 C ATOM 369 CG1 ILE A 24 5.480 6.857 -5.277 1.00 0.00 C ATOM 370 CG2 ILE A 24 6.464 8.625 -3.768 1.00 0.00 C ATOM 371 CD1 ILE A 24 6.817 6.375 -5.794 1.00 0.00 C ATOM 0 H ILE A 24 4.032 5.496 -2.752 1.00 0.00 H new ATOM 0 HA ILE A 24 6.917 5.936 -3.134 1.00 0.00 H new ATOM 0 HB ILE A 24 4.523 7.761 -3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.772 6.029 -5.304 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.098 7.625 -5.949 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.153 9.381 -4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.426 9.044 -2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.483 8.309 -3.991 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.698 5.990 -6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.525 7.204 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.193 5.583 -5.147 1.00 0.00 H new ATOM 383 N LYS A 25 7.171 6.906 -0.855 1.00 0.00 N ATOM 384 CA LYS A 25 7.373 7.572 0.420 1.00 0.00 C ATOM 385 C LYS A 25 6.945 9.028 0.300 1.00 0.00 C ATOM 386 O LYS A 25 7.468 9.775 -0.529 1.00 0.00 O ATOM 387 CB LYS A 25 8.843 7.499 0.847 1.00 0.00 C ATOM 388 CG LYS A 25 9.110 8.170 2.183 1.00 0.00 C ATOM 389 CD LYS A 25 10.595 8.261 2.480 1.00 0.00 C ATOM 390 CE LYS A 25 10.847 8.892 3.838 1.00 0.00 C ATOM 391 NZ LYS A 25 12.285 9.184 4.052 1.00 0.00 N ATOM 0 H LYS A 25 7.990 6.416 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 25 6.771 7.069 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.147 6.454 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.461 7.968 0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.678 9.171 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.614 7.611 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.036 7.264 2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.088 8.849 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.272 9.814 3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.492 8.222 4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.416 9.614 4.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.831 8.300 3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.618 9.843 3.320 1.00 0.00 H new ATOM 405 N GLY A 26 5.992 9.426 1.122 1.00 0.00 N ATOM 406 CA GLY A 26 5.474 10.772 1.038 1.00 0.00 C ATOM 407 C GLY A 26 4.038 10.819 0.547 1.00 0.00 C ATOM 408 O GLY A 26 3.371 11.848 0.675 1.00 0.00 O ATOM 0 H GLY A 26 5.568 8.844 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.533 11.241 2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.102 11.357 0.367 1.00 0.00 H new ATOM 412 N THR A 27 3.559 9.717 -0.020 1.00 0.00 N ATOM 413 CA THR A 27 2.203 9.671 -0.547 1.00 0.00 C ATOM 414 C THR A 27 1.295 8.828 0.340 1.00 0.00 C ATOM 415 O THR A 27 1.736 8.283 1.356 1.00 0.00 O ATOM 416 CB THR A 27 2.171 9.132 -1.993 1.00 0.00 C ATOM 417 OG1 THR A 27 2.678 7.792 -2.049 1.00 0.00 O ATOM 418 CG2 THR A 27 2.994 10.022 -2.905 1.00 0.00 C ATOM 0 H THR A 27 4.086 8.850 -0.125 1.00 0.00 H new ATOM 0 HA THR A 27 1.832 10.696 -0.556 1.00 0.00 H new ATOM 0 HB THR A 27 1.134 9.131 -2.328 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.501 7.731 -1.520 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.962 9.630 -3.921 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.585 11.032 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.027 10.044 -2.557 1.00 0.00 H new ATOM 426 N LYS A 28 0.035 8.724 -0.051 1.00 0.00 N ATOM 427 CA LYS A 28 -0.967 8.038 0.749 1.00 0.00 C ATOM 428 C LYS A 28 -1.784 7.086 -0.120 1.00 0.00 C ATOM 429 O LYS A 28 -2.236 7.463 -1.203 1.00 0.00 O ATOM 430 CB LYS A 28 -1.884 9.074 1.388 1.00 0.00 C ATOM 431 CG LYS A 28 -2.955 8.501 2.301 1.00 0.00 C ATOM 432 CD LYS A 28 -4.148 9.439 2.378 1.00 0.00 C ATOM 433 CE LYS A 28 -3.721 10.846 2.770 1.00 0.00 C ATOM 434 NZ LYS A 28 -4.800 11.840 2.546 1.00 0.00 N ATOM 0 H LYS A 28 -0.320 9.110 -0.926 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.471 7.454 1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.275 9.774 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.369 9.646 0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.274 7.527 1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.544 8.343 3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.655 9.466 1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.866 9.059 3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.431 10.857 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.841 11.131 2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.466 12.784 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.060 11.849 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.632 11.584 3.116 1.00 0.00 H new ATOM 448 N VAL A 29 -1.975 5.862 0.356 1.00 0.00 N ATOM 449 CA VAL A 29 -2.741 4.865 -0.389 1.00 0.00 C ATOM 450 C VAL A 29 -4.043 4.538 0.341 1.00 0.00 C ATOM 451 O VAL A 29 -4.192 4.840 1.530 1.00 0.00 O ATOM 452 CB VAL A 29 -1.931 3.564 -0.623 1.00 0.00 C ATOM 453 CG1 VAL A 29 -0.510 3.897 -1.045 1.00 0.00 C ATOM 454 CG2 VAL A 29 -1.925 2.662 0.610 1.00 0.00 C ATOM 0 H VAL A 29 -1.612 5.534 1.251 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.968 5.297 -1.364 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.422 3.013 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.047 2.974 -1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.531 4.474 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.026 4.482 -0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.346 1.763 0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.477 3.195 1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.948 2.384 0.862 1.00 0.00 H new ATOM 464 N ILE A 30 -4.979 3.928 -0.371 1.00 0.00 N ATOM 465 CA ILE A 30 -6.264 3.564 0.208 1.00 0.00 C ATOM 466 C ILE A 30 -6.348 2.060 0.433 1.00 0.00 C ATOM 467 O ILE A 30 -6.525 1.295 -0.515 1.00 0.00 O ATOM 468 CB ILE A 30 -7.434 4.003 -0.697 1.00 0.00 C ATOM 469 CG1 ILE A 30 -7.348 5.499 -0.985 1.00 0.00 C ATOM 470 CG2 ILE A 30 -8.772 3.658 -0.055 1.00 0.00 C ATOM 471 CD1 ILE A 30 -7.465 6.374 0.248 1.00 0.00 C ATOM 0 H ILE A 30 -4.872 3.674 -1.353 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.343 4.082 1.164 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.361 3.462 -1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.399 5.709 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.138 5.769 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.583 3.976 -0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.834 2.581 0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -8.858 4.169 0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.394 7.422 -0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.426 6.195 0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.659 6.134 0.942 1.00 0.00 H new ATOM 483 N VAL A 31 -6.213 1.637 1.682 1.00 0.00 N ATOM 484 CA VAL A 31 -6.296 0.225 2.015 1.00 0.00 C ATOM 485 C VAL A 31 -7.746 -0.176 2.232 1.00 0.00 C ATOM 486 O VAL A 31 -8.326 0.115 3.277 1.00 0.00 O ATOM 487 CB VAL A 31 -5.510 -0.138 3.287 1.00 0.00 C ATOM 488 CG1 VAL A 31 -5.279 -1.636 3.347 1.00 0.00 C ATOM 489 CG2 VAL A 31 -4.198 0.613 3.370 1.00 0.00 C ATOM 0 H VAL A 31 -6.046 2.251 2.479 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.857 -0.311 1.174 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.107 0.162 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.722 -1.882 4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.239 -2.152 3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.710 -1.952 2.473 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.673 0.329 4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.582 0.366 2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.393 1.685 3.383 1.00 0.00 H new ATOM 499 N MET A 32 -8.329 -0.833 1.251 1.00 0.00 N ATOM 500 CA MET A 32 -9.719 -1.244 1.334 1.00 0.00 C ATOM 501 C MET A 32 -9.827 -2.633 1.955 1.00 0.00 C ATOM 502 O MET A 32 -10.603 -2.856 2.880 1.00 0.00 O ATOM 503 CB MET A 32 -10.333 -1.250 -0.062 1.00 0.00 C ATOM 504 CG MET A 32 -10.401 0.133 -0.690 1.00 0.00 C ATOM 505 SD MET A 32 -10.548 0.071 -2.481 1.00 0.00 S ATOM 506 CE MET A 32 -9.072 -0.859 -2.877 1.00 0.00 C ATOM 0 H MET A 32 -7.862 -1.096 0.383 1.00 0.00 H new ATOM 0 HA MET A 32 -10.259 -0.539 1.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 -9.749 -1.907 -0.707 1.00 0.00 H new ATOM 0 HB3 MET A 32 -11.338 -1.668 -0.008 1.00 0.00 H new ATOM 0 HG2 MET A 32 -11.253 0.674 -0.278 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.506 0.695 -0.422 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.657 -0.499 -3.818 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.336 -0.730 -2.083 1.00 0.00 H new ATOM 0 HE3 MET A 32 -9.322 -1.916 -2.971 1.00 0.00 H new ATOM 516 N GLU A 33 -9.026 -3.557 1.447 1.00 0.00 N ATOM 517 CA GLU A 33 -9.069 -4.938 1.901 1.00 0.00 C ATOM 518 C GLU A 33 -7.761 -5.289 2.606 1.00 0.00 C ATOM 519 O GLU A 33 -6.681 -5.148 2.031 1.00 0.00 O ATOM 520 CB GLU A 33 -9.298 -5.852 0.692 1.00 0.00 C ATOM 521 CG GLU A 33 -10.308 -6.970 0.916 1.00 0.00 C ATOM 522 CD GLU A 33 -9.731 -8.166 1.644 1.00 0.00 C ATOM 523 OE1 GLU A 33 -9.178 -9.064 0.973 1.00 0.00 O ATOM 524 OE2 GLU A 33 -9.860 -8.231 2.881 1.00 0.00 O ATOM 0 H GLU A 33 -8.336 -3.374 0.718 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.886 -5.075 2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.632 -5.243 -0.148 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.345 -6.295 0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -11.151 -6.579 1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.699 -7.295 -0.048 1.00 0.00 H new ATOM 531 N LYS A 34 -7.857 -5.727 3.852 1.00 0.00 N ATOM 532 CA LYS A 34 -6.677 -6.093 4.622 1.00 0.00 C ATOM 533 C LYS A 34 -6.664 -7.586 4.918 1.00 0.00 C ATOM 534 O LYS A 34 -7.433 -8.072 5.751 1.00 0.00 O ATOM 535 CB LYS A 34 -6.607 -5.311 5.939 1.00 0.00 C ATOM 536 CG LYS A 34 -6.345 -3.824 5.774 1.00 0.00 C ATOM 537 CD LYS A 34 -6.081 -3.170 7.119 1.00 0.00 C ATOM 538 CE LYS A 34 -5.561 -1.752 6.978 1.00 0.00 C ATOM 539 NZ LYS A 34 -5.267 -1.143 8.304 1.00 0.00 N ATOM 0 H LYS A 34 -8.739 -5.838 4.352 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.806 -5.840 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.546 -5.444 6.477 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.820 -5.739 6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.489 -3.672 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.202 -3.350 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.001 -3.161 7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.357 -3.766 7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.657 -1.754 6.369 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.298 -1.144 6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.630 -0.330 8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.154 -0.824 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.811 -1.849 8.917 1.00 0.00 H new ATOM 553 N CYS A 35 -5.793 -8.313 4.237 1.00 0.00 N ATOM 554 CA CYS A 35 -5.650 -9.738 4.464 1.00 0.00 C ATOM 555 C CYS A 35 -4.710 -9.983 5.640 1.00 0.00 C ATOM 556 O CYS A 35 -3.680 -9.317 5.767 1.00 0.00 O ATOM 557 CB CYS A 35 -5.124 -10.435 3.206 1.00 0.00 C ATOM 558 SG CYS A 35 -4.918 -12.226 3.387 1.00 0.00 S ATOM 0 H CYS A 35 -5.173 -7.936 3.520 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.629 -10.155 4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.810 -10.240 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.165 -9.995 2.934 1.00 0.00 H new ATOM 0 HG CYS A 35 -4.472 -12.726 2.273 1.00 0.00 H new ATOM 564 N SER A 36 -5.071 -10.935 6.493 1.00 0.00 N ATOM 565 CA SER A 36 -4.288 -11.246 7.685 1.00 0.00 C ATOM 566 C SER A 36 -2.913 -11.812 7.324 1.00 0.00 C ATOM 567 O SER A 36 -1.991 -11.793 8.142 1.00 0.00 O ATOM 568 CB SER A 36 -5.048 -12.247 8.557 1.00 0.00 C ATOM 569 OG SER A 36 -6.346 -11.768 8.875 1.00 0.00 O ATOM 0 H SER A 36 -5.907 -11.509 6.380 1.00 0.00 H new ATOM 0 HA SER A 36 -4.134 -10.319 8.237 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.127 -13.201 8.036 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.490 -12.431 9.475 1.00 0.00 H new ATOM 0 HG SER A 36 -6.811 -12.427 9.431 1.00 0.00 H new ATOM 575 N ASP A 37 -2.777 -12.304 6.095 1.00 0.00 N ATOM 576 CA ASP A 37 -1.525 -12.913 5.651 1.00 0.00 C ATOM 577 C ASP A 37 -0.387 -11.895 5.655 1.00 0.00 C ATOM 578 O ASP A 37 0.755 -12.234 5.954 1.00 0.00 O ATOM 579 CB ASP A 37 -1.680 -13.517 4.254 1.00 0.00 C ATOM 580 CG ASP A 37 -0.435 -14.264 3.804 1.00 0.00 C ATOM 581 OD1 ASP A 37 -0.190 -15.379 4.321 1.00 0.00 O ATOM 582 OD2 ASP A 37 0.289 -13.755 2.921 1.00 0.00 O ATOM 0 H ASP A 37 -3.515 -12.293 5.391 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.279 -13.710 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.531 -14.198 4.248 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.902 -12.723 3.541 1.00 0.00 H new ATOM 587 N GLY A 38 -0.708 -10.642 5.348 1.00 0.00 N ATOM 588 CA GLY A 38 0.307 -9.602 5.318 1.00 0.00 C ATOM 589 C GLY A 38 0.181 -8.721 4.095 1.00 0.00 C ATOM 590 O GLY A 38 0.570 -7.553 4.107 1.00 0.00 O ATOM 0 H GLY A 38 -1.651 -10.328 5.120 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.225 -8.989 6.216 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.296 -10.060 5.334 1.00 0.00 H new ATOM 594 N TRP A 39 -0.357 -9.292 3.029 1.00 0.00 N ATOM 595 CA TRP A 39 -0.581 -8.549 1.801 1.00 0.00 C ATOM 596 C TRP A 39 -1.907 -7.808 1.863 1.00 0.00 C ATOM 597 O TRP A 39 -2.973 -8.420 1.963 1.00 0.00 O ATOM 598 CB TRP A 39 -0.555 -9.488 0.596 1.00 0.00 C ATOM 599 CG TRP A 39 0.797 -10.082 0.341 1.00 0.00 C ATOM 600 CD1 TRP A 39 1.301 -11.231 0.876 1.00 0.00 C ATOM 601 CD2 TRP A 39 1.819 -9.550 -0.509 1.00 0.00 C ATOM 602 NE1 TRP A 39 2.574 -11.449 0.409 1.00 0.00 N ATOM 603 CE2 TRP A 39 2.916 -10.431 -0.444 1.00 0.00 C ATOM 604 CE3 TRP A 39 1.913 -8.416 -1.320 1.00 0.00 C ATOM 605 CZ2 TRP A 39 4.090 -10.211 -1.157 1.00 0.00 C ATOM 606 CZ3 TRP A 39 3.077 -8.198 -2.028 1.00 0.00 C ATOM 607 CH2 TRP A 39 4.154 -9.092 -1.944 1.00 0.00 C ATOM 0 H TRP A 39 -0.647 -10.269 2.990 1.00 0.00 H new ATOM 0 HA TRP A 39 0.221 -7.819 1.690 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.274 -10.292 0.754 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.878 -8.941 -0.290 1.00 0.00 H new ATOM 0 HD1 TRP A 39 0.776 -11.875 1.566 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.169 -12.240 0.656 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.089 -7.722 -1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 4.921 -10.898 -1.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.160 -7.324 -2.657 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.052 -8.894 -2.511 1.00 0.00 H new ATOM 618 N TRP A 40 -1.834 -6.491 1.827 1.00 0.00 N ATOM 619 CA TRP A 40 -3.026 -5.666 1.853 1.00 0.00 C ATOM 620 C TRP A 40 -3.393 -5.219 0.447 1.00 0.00 C ATOM 621 O TRP A 40 -2.521 -4.978 -0.385 1.00 0.00 O ATOM 622 CB TRP A 40 -2.824 -4.453 2.762 1.00 0.00 C ATOM 623 CG TRP A 40 -2.852 -4.792 4.222 1.00 0.00 C ATOM 624 CD1 TRP A 40 -3.170 -5.998 4.774 1.00 0.00 C ATOM 625 CD2 TRP A 40 -2.570 -3.913 5.314 1.00 0.00 C ATOM 626 NE1 TRP A 40 -3.102 -5.925 6.141 1.00 0.00 N ATOM 627 CE2 TRP A 40 -2.736 -4.656 6.498 1.00 0.00 C ATOM 628 CE3 TRP A 40 -2.196 -2.568 5.409 1.00 0.00 C ATOM 629 CZ2 TRP A 40 -2.538 -4.101 7.757 1.00 0.00 C ATOM 630 CZ3 TRP A 40 -1.998 -2.019 6.662 1.00 0.00 C ATOM 631 CH2 TRP A 40 -2.172 -2.786 7.821 1.00 0.00 C ATOM 0 H TRP A 40 -0.959 -5.969 1.780 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.846 -6.262 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.869 -3.985 2.524 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -3.601 -3.718 2.552 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.437 -6.883 4.215 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.293 -6.691 6.786 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.064 -1.970 4.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.669 -4.689 8.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.705 -0.983 6.749 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -2.013 -2.328 8.786 1.00 0.00 H new ATOM 642 N ARG A 41 -4.684 -5.121 0.188 1.00 0.00 N ATOM 643 CA ARG A 41 -5.169 -4.731 -1.121 1.00 0.00 C ATOM 644 C ARG A 41 -5.602 -3.272 -1.097 1.00 0.00 C ATOM 645 O ARG A 41 -6.644 -2.924 -0.532 1.00 0.00 O ATOM 646 CB ARG A 41 -6.331 -5.626 -1.546 1.00 0.00 C ATOM 647 CG ARG A 41 -6.687 -5.511 -3.018 1.00 0.00 C ATOM 648 CD ARG A 41 -7.833 -6.439 -3.374 1.00 0.00 C ATOM 649 NE ARG A 41 -7.990 -6.587 -4.818 1.00 0.00 N ATOM 650 CZ ARG A 41 -8.339 -7.723 -5.413 1.00 0.00 C ATOM 651 NH1 ARG A 41 -8.639 -8.797 -4.691 1.00 0.00 N ATOM 652 NH2 ARG A 41 -8.400 -7.786 -6.735 1.00 0.00 N ATOM 0 H ARG A 41 -5.418 -5.307 0.871 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.364 -4.848 -1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.079 -6.663 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.208 -5.375 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.962 -4.482 -3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.816 -5.753 -3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.659 -7.418 -2.926 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.758 -6.053 -2.947 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.822 -5.770 -5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.602 -8.753 -3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.906 -9.665 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.179 -6.963 -7.296 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.668 -8.658 -7.192 1.00 0.00 H new ATOM 666 N GLY A 42 -4.790 -2.425 -1.701 1.00 0.00 N ATOM 667 CA GLY A 42 -5.054 -1.008 -1.672 1.00 0.00 C ATOM 668 C GLY A 42 -4.963 -0.375 -3.042 1.00 0.00 C ATOM 669 O GLY A 42 -4.422 -0.969 -3.972 1.00 0.00 O ATOM 0 H GLY A 42 -3.950 -2.695 -2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.048 -0.835 -1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.343 -0.523 -1.003 1.00 0.00 H new ATOM 673 N SER A 43 -5.505 0.825 -3.164 1.00 0.00 N ATOM 674 CA SER A 43 -5.461 1.565 -4.413 1.00 0.00 C ATOM 675 C SER A 43 -4.693 2.872 -4.231 1.00 0.00 C ATOM 676 O SER A 43 -4.819 3.547 -3.203 1.00 0.00 O ATOM 677 CB SER A 43 -6.885 1.814 -4.932 1.00 0.00 C ATOM 678 OG SER A 43 -6.949 2.929 -5.804 1.00 0.00 O ATOM 0 H SER A 43 -5.985 1.311 -2.406 1.00 0.00 H new ATOM 0 HA SER A 43 -4.932 0.973 -5.160 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.240 0.926 -5.454 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.555 1.976 -4.087 1.00 0.00 H new ATOM 0 HG SER A 43 -6.264 2.840 -6.500 1.00 0.00 H new ATOM 684 N TYR A 44 -3.879 3.200 -5.227 1.00 0.00 N ATOM 685 CA TYR A 44 -3.057 4.399 -5.199 1.00 0.00 C ATOM 686 C TYR A 44 -2.813 4.924 -6.614 1.00 0.00 C ATOM 687 O TYR A 44 -2.386 4.176 -7.493 1.00 0.00 O ATOM 688 CB TYR A 44 -1.721 4.099 -4.507 1.00 0.00 C ATOM 689 CG TYR A 44 -0.664 5.158 -4.725 1.00 0.00 C ATOM 690 CD1 TYR A 44 -0.728 6.384 -4.074 1.00 0.00 C ATOM 691 CD2 TYR A 44 0.398 4.928 -5.588 1.00 0.00 C ATOM 692 CE1 TYR A 44 0.238 7.349 -4.281 1.00 0.00 C ATOM 693 CE2 TYR A 44 1.367 5.886 -5.799 1.00 0.00 C ATOM 694 CZ TYR A 44 1.282 7.095 -5.144 1.00 0.00 C ATOM 695 OH TYR A 44 2.246 8.052 -5.355 1.00 0.00 O ATOM 0 H TYR A 44 -3.772 2.642 -6.074 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.586 5.169 -4.637 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.895 3.989 -3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.343 3.143 -4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.545 6.585 -3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.467 3.982 -6.104 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.176 8.298 -3.769 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.187 5.690 -6.473 1.00 0.00 H new ATOM 0 HH TYR A 44 2.910 7.712 -5.990 1.00 0.00 H new ATOM 705 N ASN A 45 -3.114 6.208 -6.822 1.00 0.00 N ATOM 706 CA ASN A 45 -2.838 6.892 -8.094 1.00 0.00 C ATOM 707 C ASN A 45 -3.591 6.234 -9.256 1.00 0.00 C ATOM 708 O ASN A 45 -3.190 6.331 -10.416 1.00 0.00 O ATOM 709 CB ASN A 45 -1.322 6.899 -8.363 1.00 0.00 C ATOM 710 CG ASN A 45 -0.895 7.946 -9.383 1.00 0.00 C ATOM 711 OD1 ASN A 45 -0.747 7.658 -10.572 1.00 0.00 O ATOM 712 ND2 ASN A 45 -0.689 9.174 -8.924 1.00 0.00 N ATOM 0 H ASN A 45 -3.554 6.803 -6.120 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.191 7.920 -8.016 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.795 7.079 -7.426 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.018 5.913 -8.716 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.399 9.915 -9.562 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.821 9.377 -7.933 1.00 0.00 H new ATOM 719 N GLY A 46 -4.695 5.577 -8.934 1.00 0.00 N ATOM 720 CA GLY A 46 -5.489 4.907 -9.947 1.00 0.00 C ATOM 721 C GLY A 46 -5.210 3.420 -9.990 1.00 0.00 C ATOM 722 O GLY A 46 -6.069 2.625 -10.375 1.00 0.00 O ATOM 0 H GLY A 46 -5.058 5.495 -7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.548 5.072 -9.747 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.277 5.345 -10.923 1.00 0.00 H new ATOM 726 N GLN A 47 -4.007 3.046 -9.591 1.00 0.00 N ATOM 727 CA GLN A 47 -3.619 1.648 -9.529 1.00 0.00 C ATOM 728 C GLN A 47 -4.223 0.994 -8.296 1.00 0.00 C ATOM 729 O GLN A 47 -4.505 1.664 -7.307 1.00 0.00 O ATOM 730 CB GLN A 47 -2.097 1.521 -9.472 1.00 0.00 C ATOM 731 CG GLN A 47 -1.385 1.978 -10.732 1.00 0.00 C ATOM 732 CD GLN A 47 0.111 2.107 -10.524 1.00 0.00 C ATOM 733 OE1 GLN A 47 0.565 2.439 -9.432 1.00 0.00 O ATOM 734 NE2 GLN A 47 0.886 1.822 -11.559 1.00 0.00 N ATOM 0 H GLN A 47 -3.277 3.697 -9.303 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.988 1.148 -10.425 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -1.727 2.103 -8.628 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.838 0.480 -9.279 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -1.579 1.268 -11.536 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -1.791 2.938 -11.050 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.469 1.550 -12.449 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.900 1.874 -11.466 1.00 0.00 H new ATOM 743 N VAL A 48 -4.445 -0.302 -8.366 1.00 0.00 N ATOM 744 CA VAL A 48 -4.904 -1.057 -7.218 1.00 0.00 C ATOM 745 C VAL A 48 -4.158 -2.379 -7.170 1.00 0.00 C ATOM 746 O VAL A 48 -3.701 -2.869 -8.203 1.00 0.00 O ATOM 747 CB VAL A 48 -6.424 -1.330 -7.286 1.00 0.00 C ATOM 748 CG1 VAL A 48 -6.720 -2.509 -8.207 1.00 0.00 C ATOM 749 CG2 VAL A 48 -7.000 -1.560 -5.895 1.00 0.00 C ATOM 0 H VAL A 48 -4.314 -0.858 -9.211 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.709 -0.470 -6.320 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.909 -0.448 -7.703 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.795 -2.684 -8.240 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -6.357 -2.287 -9.211 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.219 -3.400 -7.829 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.071 -1.750 -5.971 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -6.511 -2.419 -5.436 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.831 -0.676 -5.280 1.00 0.00 H new ATOM 759 N GLY A 49 -4.015 -2.945 -5.991 1.00 0.00 N ATOM 760 CA GLY A 49 -3.421 -4.254 -5.899 1.00 0.00 C ATOM 761 C GLY A 49 -2.872 -4.551 -4.525 1.00 0.00 C ATOM 762 O GLY A 49 -3.336 -3.987 -3.531 1.00 0.00 O ATOM 0 H GLY A 49 -4.296 -2.528 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.167 -5.006 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.618 -4.336 -6.632 1.00 0.00 H new ATOM 766 N TRP A 50 -1.876 -5.422 -4.468 1.00 0.00 N ATOM 767 CA TRP A 50 -1.362 -5.908 -3.198 1.00 0.00 C ATOM 768 C TRP A 50 -0.065 -5.207 -2.819 1.00 0.00 C ATOM 769 O TRP A 50 0.817 -5.012 -3.654 1.00 0.00 O ATOM 770 CB TRP A 50 -1.129 -7.419 -3.266 1.00 0.00 C ATOM 771 CG TRP A 50 -2.321 -8.189 -3.756 1.00 0.00 C ATOM 772 CD1 TRP A 50 -2.576 -8.564 -5.046 1.00 0.00 C ATOM 773 CD2 TRP A 50 -3.414 -8.678 -2.969 1.00 0.00 C ATOM 774 NE1 TRP A 50 -3.765 -9.253 -5.109 1.00 0.00 N ATOM 775 CE2 TRP A 50 -4.297 -9.338 -3.848 1.00 0.00 C ATOM 776 CE3 TRP A 50 -3.734 -8.627 -1.609 1.00 0.00 C ATOM 777 CZ2 TRP A 50 -5.476 -9.937 -3.408 1.00 0.00 C ATOM 778 CZ3 TRP A 50 -4.904 -9.223 -1.176 1.00 0.00 C ATOM 779 CH2 TRP A 50 -5.762 -9.871 -2.073 1.00 0.00 C ATOM 0 H TRP A 50 -1.407 -5.807 -5.288 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.106 -5.688 -2.433 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.283 -7.619 -3.923 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.855 -7.781 -2.275 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -1.938 -8.351 -5.891 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -4.183 -9.638 -5.956 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.079 -8.131 -0.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -6.141 -10.436 -4.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -5.161 -9.188 -0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.668 -10.328 -1.703 1.00 0.00 H new ATOM 790 N PHE A 51 0.039 -4.824 -1.560 1.00 0.00 N ATOM 791 CA PHE A 51 1.267 -4.261 -1.035 1.00 0.00 C ATOM 792 C PHE A 51 1.525 -4.810 0.363 1.00 0.00 C ATOM 793 O PHE A 51 0.586 -5.156 1.084 1.00 0.00 O ATOM 794 CB PHE A 51 1.209 -2.723 -1.016 1.00 0.00 C ATOM 795 CG PHE A 51 0.240 -2.142 -0.018 1.00 0.00 C ATOM 796 CD1 PHE A 51 0.615 -1.979 1.304 1.00 0.00 C ATOM 797 CD2 PHE A 51 -1.038 -1.760 -0.397 1.00 0.00 C ATOM 798 CE1 PHE A 51 -0.259 -1.449 2.226 1.00 0.00 C ATOM 799 CE2 PHE A 51 -1.918 -1.231 0.524 1.00 0.00 C ATOM 800 CZ PHE A 51 -1.526 -1.076 1.837 1.00 0.00 C ATOM 0 H PHE A 51 -0.717 -4.894 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 51 2.091 -4.549 -1.688 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.206 -2.338 -0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 51 0.939 -2.371 -2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.607 -2.271 1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.348 -1.878 -1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.049 -1.326 3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.912 -0.939 0.218 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.213 -0.662 2.560 1.00 0.00 H new ATOM 810 N PRO A 52 2.798 -4.932 0.753 1.00 0.00 N ATOM 811 CA PRO A 52 3.168 -5.358 2.100 1.00 0.00 C ATOM 812 C PRO A 52 2.865 -4.271 3.133 1.00 0.00 C ATOM 813 O PRO A 52 3.266 -3.116 2.967 1.00 0.00 O ATOM 814 CB PRO A 52 4.679 -5.614 2.005 1.00 0.00 C ATOM 815 CG PRO A 52 5.003 -5.584 0.546 1.00 0.00 C ATOM 816 CD PRO A 52 3.978 -4.690 -0.084 1.00 0.00 C ATOM 0 HA PRO A 52 2.609 -6.235 2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.240 -4.852 2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.942 -6.576 2.445 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.010 -5.203 0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.965 -6.585 0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.283 -3.644 -0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.797 -4.950 -1.127 1.00 0.00 H new ATOM 824 N SER A 53 2.174 -4.654 4.199 1.00 0.00 N ATOM 825 CA SER A 53 1.722 -3.719 5.228 1.00 0.00 C ATOM 826 C SER A 53 2.878 -2.985 5.914 1.00 0.00 C ATOM 827 O SER A 53 2.684 -1.930 6.515 1.00 0.00 O ATOM 828 CB SER A 53 0.906 -4.487 6.265 1.00 0.00 C ATOM 829 OG SER A 53 1.546 -5.705 6.604 1.00 0.00 O ATOM 0 H SER A 53 1.909 -5.623 4.377 1.00 0.00 H new ATOM 0 HA SER A 53 1.113 -2.957 4.742 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.778 -3.877 7.159 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.090 -4.691 5.873 1.00 0.00 H new ATOM 0 HG SER A 53 1.009 -6.182 7.271 1.00 0.00 H new ATOM 835 N ASN A 54 4.079 -3.535 5.803 1.00 0.00 N ATOM 836 CA ASN A 54 5.246 -2.988 6.493 1.00 0.00 C ATOM 837 C ASN A 54 5.704 -1.666 5.878 1.00 0.00 C ATOM 838 O ASN A 54 6.553 -0.973 6.442 1.00 0.00 O ATOM 839 CB ASN A 54 6.398 -3.998 6.468 1.00 0.00 C ATOM 840 CG ASN A 54 5.987 -5.349 7.019 1.00 0.00 C ATOM 841 OD1 ASN A 54 5.535 -6.219 6.277 1.00 0.00 O ATOM 842 ND2 ASN A 54 6.140 -5.533 8.322 1.00 0.00 N ATOM 0 H ASN A 54 4.274 -4.363 5.240 1.00 0.00 H new ATOM 0 HA ASN A 54 4.953 -2.793 7.525 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.752 -4.118 5.444 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.233 -3.609 7.050 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.879 -6.423 8.745 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.519 -4.784 8.902 1.00 0.00 H new ATOM 849 N TYR A 55 5.142 -1.311 4.728 1.00 0.00 N ATOM 850 CA TYR A 55 5.538 -0.087 4.035 1.00 0.00 C ATOM 851 C TYR A 55 4.534 1.044 4.247 1.00 0.00 C ATOM 852 O TYR A 55 4.716 2.138 3.714 1.00 0.00 O ATOM 853 CB TYR A 55 5.693 -0.333 2.532 1.00 0.00 C ATOM 854 CG TYR A 55 6.831 -1.253 2.153 1.00 0.00 C ATOM 855 CD1 TYR A 55 8.131 -0.775 2.029 1.00 0.00 C ATOM 856 CD2 TYR A 55 6.602 -2.596 1.897 1.00 0.00 C ATOM 857 CE1 TYR A 55 9.168 -1.612 1.661 1.00 0.00 C ATOM 858 CE2 TYR A 55 7.633 -3.440 1.532 1.00 0.00 C ATOM 859 CZ TYR A 55 8.913 -2.944 1.415 1.00 0.00 C ATOM 860 OH TYR A 55 9.937 -3.785 1.039 1.00 0.00 O ATOM 0 H TYR A 55 4.415 -1.849 4.257 1.00 0.00 H new ATOM 0 HA TYR A 55 6.496 0.211 4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.763 -0.753 2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.839 0.626 2.035 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.334 0.268 2.223 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.600 -2.989 1.984 1.00 0.00 H new ATOM 0 HE1 TYR A 55 10.172 -1.225 1.567 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.436 -4.484 1.339 1.00 0.00 H new ATOM 0 HH TYR A 55 9.585 -4.690 0.906 1.00 0.00 H new ATOM 870 N VAL A 56 3.480 0.797 5.015 1.00 0.00 N ATOM 871 CA VAL A 56 2.447 1.810 5.202 1.00 0.00 C ATOM 872 C VAL A 56 2.224 2.154 6.667 1.00 0.00 C ATOM 873 O VAL A 56 2.551 1.382 7.569 1.00 0.00 O ATOM 874 CB VAL A 56 1.101 1.402 4.577 1.00 0.00 C ATOM 875 CG1 VAL A 56 1.215 1.349 3.062 1.00 0.00 C ATOM 876 CG2 VAL A 56 0.625 0.074 5.141 1.00 0.00 C ATOM 0 H VAL A 56 3.318 -0.080 5.511 1.00 0.00 H new ATOM 0 HA VAL A 56 2.824 2.693 4.686 1.00 0.00 H new ATOM 0 HB VAL A 56 0.356 2.156 4.834 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.255 1.059 2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.499 2.331 2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.973 0.619 2.780 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.328 -0.194 4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.362 -0.699 4.923 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.499 0.161 6.220 1.00 0.00 H new ATOM 886 N THR A 57 1.672 3.334 6.880 1.00 0.00 N ATOM 887 CA THR A 57 1.350 3.831 8.201 1.00 0.00 C ATOM 888 C THR A 57 0.186 4.809 8.107 1.00 0.00 C ATOM 889 O THR A 57 0.325 5.898 7.554 1.00 0.00 O ATOM 890 CB THR A 57 2.583 4.514 8.846 1.00 0.00 C ATOM 891 OG1 THR A 57 3.402 3.534 9.494 1.00 0.00 O ATOM 892 CG2 THR A 57 2.195 5.603 9.837 1.00 0.00 C ATOM 0 H THR A 57 1.432 3.981 6.129 1.00 0.00 H new ATOM 0 HA THR A 57 1.062 2.992 8.834 1.00 0.00 H new ATOM 0 HB THR A 57 3.142 4.993 8.042 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.345 3.651 10.465 1.00 0.00 H new ATOM 0 HG21 THR A 57 3.096 6.048 10.259 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.616 6.371 9.325 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.595 5.170 10.637 1.00 0.00 H new ATOM 900 N GLU A 58 -0.972 4.399 8.599 1.00 0.00 N ATOM 901 CA GLU A 58 -2.137 5.266 8.601 1.00 0.00 C ATOM 902 C GLU A 58 -1.907 6.452 9.522 1.00 0.00 C ATOM 903 O GLU A 58 -1.761 7.586 9.067 1.00 0.00 O ATOM 904 CB GLU A 58 -3.393 4.503 9.033 1.00 0.00 C ATOM 905 CG GLU A 58 -3.758 3.342 8.121 1.00 0.00 C ATOM 906 CD GLU A 58 -3.186 2.009 8.573 1.00 0.00 C ATOM 907 OE1 GLU A 58 -1.979 1.942 8.895 1.00 0.00 O ATOM 908 OE2 GLU A 58 -3.951 1.024 8.615 1.00 0.00 O ATOM 0 H GLU A 58 -1.129 3.475 9.001 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.290 5.627 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.245 4.124 10.044 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.232 5.198 9.072 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.844 3.262 8.066 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.403 3.557 7.113 1.00 0.00 H new ATOM 915 N GLU A 59 -1.869 6.172 10.817 1.00 0.00 N ATOM 916 CA GLU A 59 -1.591 7.186 11.825 1.00 0.00 C ATOM 917 C GLU A 59 -1.471 6.506 13.185 1.00 0.00 C ATOM 918 O GLU A 59 -1.715 7.104 14.235 1.00 0.00 O ATOM 919 CB GLU A 59 -2.711 8.238 11.850 1.00 0.00 C ATOM 920 CG GLU A 59 -2.342 9.519 12.591 1.00 0.00 C ATOM 921 CD GLU A 59 -3.498 10.485 12.695 1.00 0.00 C ATOM 922 OE1 GLU A 59 -4.311 10.341 13.633 1.00 0.00 O ATOM 923 OE2 GLU A 59 -3.603 11.395 11.844 1.00 0.00 O ATOM 0 H GLU A 59 -2.029 5.239 11.198 1.00 0.00 H new ATOM 0 HA GLU A 59 -0.657 7.694 11.585 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.983 8.489 10.825 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -3.595 7.802 12.316 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.993 9.267 13.592 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.513 10.005 12.077 1.00 0.00 H new ATOM 930 N GLY A 60 -1.067 5.251 13.151 1.00 0.00 N ATOM 931 CA GLY A 60 -1.101 4.427 14.337 1.00 0.00 C ATOM 932 C GLY A 60 0.152 4.502 15.181 1.00 0.00 C ATOM 933 O GLY A 60 1.191 5.011 14.746 1.00 0.00 O ATOM 0 H GLY A 60 -0.713 4.783 12.316 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -1.955 4.723 14.947 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -1.265 3.391 14.041 1.00 0.00 H new ATOM 937 N ASP A 61 0.032 3.984 16.394 1.00 0.00 N ATOM 938 CA ASP A 61 1.128 3.903 17.343 1.00 0.00 C ATOM 939 C ASP A 61 0.772 2.892 18.422 1.00 0.00 C ATOM 940 O ASP A 61 1.371 1.799 18.434 1.00 0.00 O ATOM 941 CB ASP A 61 1.429 5.265 17.976 1.00 0.00 C ATOM 942 CG ASP A 61 2.334 5.143 19.188 1.00 0.00 C ATOM 943 OD1 ASP A 61 3.526 4.813 19.024 1.00 0.00 O ATOM 944 OD2 ASP A 61 1.849 5.362 20.317 1.00 0.00 O ATOM 0 H ASP A 61 -0.844 3.603 16.751 1.00 0.00 H new ATOM 0 HA ASP A 61 2.025 3.586 16.812 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.900 5.912 17.236 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.494 5.743 18.269 1.00 0.00 H new TER 949 ASP A 61