USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 HIS : no HD1:sc= 0 X(o=0,f=0.21) USER MOD Single : A 10 SER OG : rot 72:sc= 0.623 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.142 K(o=-0.14,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -9:sc= 0.429 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0492 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -6.15! C(o=-6.2!,f=-8.3!) USER MOD Single : A 40 LYS NZ :NH3+ -109:sc= -0.321 (180deg=-1.52) USER MOD Single : A 45 ASN : amide:sc= -0.196 K(o=-0.2,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.008 -2.271 0.954 1.00 0.00 N ATOM 22 CA ALA A 2 -11.394 -0.861 0.939 1.00 0.00 C ATOM 23 C ALA A 2 -10.769 -0.118 2.111 1.00 0.00 C ATOM 24 O ALA A 2 -10.330 1.023 1.968 1.00 0.00 O ATOM 25 CB ALA A 2 -12.915 -0.734 1.011 1.00 0.00 C ATOM 0 HA ALA A 2 -11.034 -0.420 0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.193 0.320 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.363 -1.237 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.275 -1.194 1.931 1.00 0.00 H new ATOM 31 N GLY A 3 -10.730 -0.768 3.269 1.00 0.00 N ATOM 32 CA GLY A 3 -10.150 -0.149 4.451 1.00 0.00 C ATOM 33 C GLY A 3 -8.677 0.166 4.223 1.00 0.00 C ATOM 34 O GLY A 3 -8.210 1.248 4.566 1.00 0.00 O ATOM 0 H GLY A 3 -11.089 -1.712 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.690 0.767 4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.257 -0.816 5.307 1.00 0.00 H new ATOM 38 N LEU A 4 -7.959 -0.781 3.627 1.00 0.00 N ATOM 39 CA LEU A 4 -6.542 -0.593 3.354 1.00 0.00 C ATOM 40 C LEU A 4 -6.344 0.614 2.450 1.00 0.00 C ATOM 41 O LEU A 4 -5.460 1.437 2.695 1.00 0.00 O ATOM 42 CB LEU A 4 -5.987 -1.849 2.662 1.00 0.00 C ATOM 43 CG LEU A 4 -4.486 -1.704 2.345 1.00 0.00 C ATOM 44 CD1 LEU A 4 -3.670 -2.056 3.581 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.115 -2.655 1.207 1.00 0.00 C ATOM 0 H LEU A 4 -8.334 -1.681 3.326 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.013 -0.426 4.293 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.142 -2.717 3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.539 -2.031 1.740 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.274 -0.677 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.608 -1.954 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.936 -1.383 4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.881 -3.084 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.054 -2.555 0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.327 -3.681 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.700 -2.408 0.321 1.00 0.00 H new ATOM 57 N LEU A 5 -7.153 0.710 1.408 1.00 0.00 N ATOM 58 CA LEU A 5 -7.026 1.815 0.477 1.00 0.00 C ATOM 59 C LEU A 5 -7.287 3.144 1.179 1.00 0.00 C ATOM 60 O LEU A 5 -6.557 4.114 0.979 1.00 0.00 O ATOM 61 CB LEU A 5 -8.019 1.640 -0.668 1.00 0.00 C ATOM 62 CG LEU A 5 -7.652 0.389 -1.470 1.00 0.00 C ATOM 63 CD1 LEU A 5 -8.732 0.126 -2.524 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.287 0.587 -2.155 1.00 0.00 C ATOM 0 H LEU A 5 -7.895 0.045 1.188 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.009 1.821 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.032 1.550 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.004 2.518 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.587 -0.466 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.473 -0.765 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.692 -0.026 -2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.801 0.982 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.032 -0.307 -2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.338 1.443 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.523 0.766 -1.399 1.00 0.00 H new ATOM 76 N ARG A 6 -8.322 3.186 2.010 1.00 0.00 N ATOM 77 CA ARG A 6 -8.656 4.412 2.725 1.00 0.00 C ATOM 78 C ARG A 6 -7.507 4.837 3.646 1.00 0.00 C ATOM 79 O ARG A 6 -7.162 6.016 3.712 1.00 0.00 O ATOM 80 CB ARG A 6 -10.011 4.222 3.469 1.00 0.00 C ATOM 81 CG ARG A 6 -9.866 4.017 4.989 1.00 0.00 C ATOM 82 CD ARG A 6 -9.811 5.369 5.708 1.00 0.00 C ATOM 83 NE ARG A 6 -9.632 5.162 7.132 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.458 6.183 7.957 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.285 5.954 9.226 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.458 7.409 7.500 1.00 0.00 N ATOM 0 H ARG A 6 -8.938 2.396 2.204 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.786 5.233 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.639 5.095 3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.530 3.363 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.705 3.432 5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.961 3.448 5.201 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.991 5.968 5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.730 5.926 5.525 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.640 4.213 7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.284 4.996 9.576 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.150 6.733 9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.592 7.582 6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.324 8.192 8.140 1.00 0.00 H new ATOM 100 N PHE A 7 -6.919 3.876 4.346 1.00 0.00 N ATOM 101 CA PHE A 7 -5.820 4.151 5.255 1.00 0.00 C ATOM 102 C PHE A 7 -4.625 4.709 4.492 1.00 0.00 C ATOM 103 O PHE A 7 -3.993 5.681 4.922 1.00 0.00 O ATOM 104 CB PHE A 7 -5.421 2.854 5.963 1.00 0.00 C ATOM 105 CG PHE A 7 -4.369 3.124 7.018 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.012 2.916 6.733 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.754 3.562 8.293 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.043 3.144 7.721 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.782 3.794 9.279 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.431 3.583 8.993 1.00 0.00 C ATOM 0 H PHE A 7 -7.189 2.893 4.299 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.139 4.892 5.989 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.298 2.401 6.424 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.038 2.139 5.235 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.713 2.580 5.751 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.799 3.721 8.517 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.998 2.981 7.501 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.079 4.136 10.259 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.685 3.759 9.754 1.00 0.00 H new ATOM 120 N LEU A 8 -4.313 4.082 3.358 1.00 0.00 N ATOM 121 CA LEU A 8 -3.180 4.522 2.560 1.00 0.00 C ATOM 122 C LEU A 8 -3.407 5.948 2.083 1.00 0.00 C ATOM 123 O LEU A 8 -2.500 6.764 2.112 1.00 0.00 O ATOM 124 CB LEU A 8 -2.972 3.602 1.349 1.00 0.00 C ATOM 125 CG LEU A 8 -2.501 2.214 1.807 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.856 1.188 0.731 1.00 0.00 C ATOM 127 CD2 LEU A 8 -0.979 2.206 2.015 1.00 0.00 C ATOM 0 H LEU A 8 -4.821 3.282 2.980 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.287 4.482 3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.903 3.511 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.236 4.039 0.674 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.992 1.967 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.525 0.199 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.935 1.178 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.361 1.454 -0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.661 1.215 2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.482 2.458 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.712 2.940 2.775 1.00 0.00 H new ATOM 139 N LEU A 9 -4.623 6.241 1.643 1.00 0.00 N ATOM 140 CA LEU A 9 -4.949 7.581 1.168 1.00 0.00 C ATOM 141 C LEU A 9 -4.815 8.607 2.300 1.00 0.00 C ATOM 142 O LEU A 9 -4.257 9.687 2.107 1.00 0.00 O ATOM 143 CB LEU A 9 -6.384 7.592 0.628 1.00 0.00 C ATOM 144 CG LEU A 9 -6.540 8.668 -0.452 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.923 8.546 -1.100 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.388 10.060 0.168 1.00 0.00 C ATOM 0 H LEU A 9 -5.395 5.576 1.605 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.252 7.851 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.631 6.614 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.084 7.780 1.442 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.767 8.528 -1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.034 9.311 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.027 7.560 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.694 8.680 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.500 10.818 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.154 10.204 0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.402 10.150 0.623 1.00 0.00 H new ATOM 158 N SER A 10 -5.335 8.273 3.482 1.00 0.00 N ATOM 159 CA SER A 10 -5.267 9.198 4.611 1.00 0.00 C ATOM 160 C SER A 10 -3.824 9.520 4.962 1.00 0.00 C ATOM 161 O SER A 10 -3.497 10.665 5.271 1.00 0.00 O ATOM 162 CB SER A 10 -5.957 8.589 5.828 1.00 0.00 C ATOM 163 OG SER A 10 -7.317 8.332 5.509 1.00 0.00 O ATOM 0 H SER A 10 -5.799 7.386 3.680 1.00 0.00 H new ATOM 0 HA SER A 10 -5.773 10.119 4.324 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.458 7.665 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.892 9.269 6.677 1.00 0.00 H new ATOM 0 HG SER A 10 -7.370 7.575 4.889 1.00 0.00 H new ATOM 169 N LYS A 11 -2.956 8.517 4.914 1.00 0.00 N ATOM 170 CA LYS A 11 -1.552 8.747 5.235 1.00 0.00 C ATOM 171 C LYS A 11 -0.862 9.546 4.121 1.00 0.00 C ATOM 172 O LYS A 11 -0.096 10.469 4.397 1.00 0.00 O ATOM 173 CB LYS A 11 -0.828 7.410 5.448 1.00 0.00 C ATOM 174 CG LYS A 11 -1.408 6.661 6.662 1.00 0.00 C ATOM 175 CD LYS A 11 -1.030 7.385 7.964 1.00 0.00 C ATOM 176 CE LYS A 11 -1.160 6.424 9.146 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.725 7.111 10.397 1.00 0.00 N ATOM 0 H LYS A 11 -3.191 7.557 4.662 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.505 9.327 6.157 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.924 6.793 4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.237 7.588 5.600 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.493 6.597 6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.029 5.639 6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.009 7.760 7.899 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.678 8.249 8.112 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.192 6.088 9.243 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.551 5.536 8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.814 6.457 11.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.266 7.411 10.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.324 7.945 10.561 1.00 0.00 H new ATOM 191 N GLY A 12 -1.141 9.201 2.870 1.00 0.00 N ATOM 192 CA GLY A 12 -0.545 9.902 1.736 1.00 0.00 C ATOM 193 C GLY A 12 -1.255 9.524 0.442 1.00 0.00 C ATOM 194 O GLY A 12 -2.043 8.580 0.412 1.00 0.00 O ATOM 0 H GLY A 12 -1.774 8.443 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.610 10.979 1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.514 9.653 1.663 1.00 0.00 H new ATOM 198 N ARG A 13 -0.986 10.273 -0.621 1.00 0.00 N ATOM 199 CA ARG A 13 -1.620 10.008 -1.908 1.00 0.00 C ATOM 200 C ARG A 13 -0.785 9.044 -2.737 1.00 0.00 C ATOM 201 O ARG A 13 -1.315 8.273 -3.537 1.00 0.00 O ATOM 202 CB ARG A 13 -1.810 11.314 -2.680 1.00 0.00 C ATOM 203 CG ARG A 13 -2.571 11.034 -3.978 1.00 0.00 C ATOM 204 CD ARG A 13 -2.779 12.338 -4.747 1.00 0.00 C ATOM 205 NE ARG A 13 -3.655 12.113 -5.892 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.953 13.100 -6.733 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.741 12.881 -7.750 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.452 14.286 -6.541 1.00 0.00 N ATOM 0 H ARG A 13 -0.339 11.062 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.592 9.553 -1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.360 12.032 -2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.841 11.761 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.015 10.324 -4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.534 10.575 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.214 13.091 -4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.818 12.726 -5.085 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.045 11.184 -6.050 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.131 11.951 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.967 13.640 -8.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.833 14.456 -5.748 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.678 15.045 -7.184 1.00 0.00 H new ATOM 222 N ALA A 14 0.521 9.099 -2.551 1.00 0.00 N ATOM 223 CA ALA A 14 1.414 8.230 -3.296 1.00 0.00 C ATOM 224 C ALA A 14 1.107 6.769 -2.992 1.00 0.00 C ATOM 225 O ALA A 14 1.056 5.942 -3.897 1.00 0.00 O ATOM 226 CB ALA A 14 2.860 8.551 -2.932 1.00 0.00 C ATOM 0 H ALA A 14 0.984 9.730 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 14 1.267 8.398 -4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.530 7.898 -3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.075 9.590 -3.180 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.010 8.394 -1.864 1.00 0.00 H new ATOM 232 N LEU A 15 0.896 6.462 -1.723 1.00 0.00 N ATOM 233 CA LEU A 15 0.597 5.096 -1.334 1.00 0.00 C ATOM 234 C LEU A 15 -0.671 4.602 -2.026 1.00 0.00 C ATOM 235 O LEU A 15 -0.731 3.480 -2.531 1.00 0.00 O ATOM 236 CB LEU A 15 0.359 5.064 0.166 1.00 0.00 C ATOM 237 CG LEU A 15 1.535 5.718 0.889 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.213 5.844 2.379 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.780 4.851 0.710 1.00 0.00 C ATOM 0 H LEU A 15 0.926 7.131 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 15 1.433 4.458 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.566 5.588 0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.240 4.034 0.503 1.00 0.00 H new ATOM 0 HG LEU A 15 1.715 6.709 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.052 6.311 2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.321 6.458 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.035 4.854 2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.622 5.313 1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.598 3.862 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.009 4.758 -0.352 1.00 0.00 H new ATOM 251 N TYR A 16 -1.684 5.457 -2.040 1.00 0.00 N ATOM 252 CA TYR A 16 -2.963 5.134 -2.660 1.00 0.00 C ATOM 253 C TYR A 16 -2.783 4.858 -4.146 1.00 0.00 C ATOM 254 O TYR A 16 -3.323 3.887 -4.683 1.00 0.00 O ATOM 255 CB TYR A 16 -3.917 6.310 -2.455 1.00 0.00 C ATOM 256 CG TYR A 16 -5.221 6.056 -3.156 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.570 6.831 -4.264 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.087 5.061 -2.692 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.787 6.612 -4.913 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.304 4.840 -3.343 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.653 5.616 -4.454 1.00 0.00 C ATOM 262 OH TYR A 16 -8.856 5.399 -5.091 1.00 0.00 O ATOM 0 H TYR A 16 -1.644 6.388 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.375 4.237 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.093 6.462 -1.390 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.464 7.225 -2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.899 7.599 -4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.816 4.465 -1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.059 7.212 -5.769 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.974 4.071 -2.989 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.336 4.670 -4.645 1.00 0.00 H new ATOM 272 N ASN A 17 -2.018 5.713 -4.803 1.00 0.00 N ATOM 273 CA ASN A 17 -1.778 5.544 -6.227 1.00 0.00 C ATOM 274 C ASN A 17 -1.064 4.224 -6.494 1.00 0.00 C ATOM 275 O ASN A 17 -1.409 3.508 -7.433 1.00 0.00 O ATOM 276 CB ASN A 17 -0.935 6.700 -6.754 1.00 0.00 C ATOM 277 CG ASN A 17 -1.800 7.942 -6.914 1.00 0.00 C ATOM 278 OD1 ASN A 17 -3.027 7.842 -6.979 1.00 0.00 O ATOM 279 ND2 ASN A 17 -1.231 9.111 -6.977 1.00 0.00 N ATOM 0 H ASN A 17 -1.558 6.520 -4.382 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.739 5.535 -6.742 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.113 6.905 -6.068 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.490 6.430 -7.712 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.801 9.951 -7.081 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.215 9.187 -6.923 1.00 0.00 H new ATOM 286 N TRP A 18 -0.070 3.909 -5.664 1.00 0.00 N ATOM 287 CA TRP A 18 0.689 2.674 -5.811 1.00 0.00 C ATOM 288 C TRP A 18 -0.234 1.457 -5.707 1.00 0.00 C ATOM 289 O TRP A 18 -0.128 0.523 -6.502 1.00 0.00 O ATOM 290 CB TRP A 18 1.759 2.608 -4.716 1.00 0.00 C ATOM 291 CG TRP A 18 2.328 1.228 -4.629 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.748 0.204 -3.970 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.566 0.704 -5.194 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.543 -0.917 -4.092 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.677 -0.662 -4.837 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.590 1.271 -5.973 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.765 -1.436 -5.236 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.689 0.492 -6.378 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.776 -0.858 -6.008 1.00 0.00 C ATOM 0 H TRP A 18 0.226 4.495 -4.883 1.00 0.00 H new ATOM 0 HA TRP A 18 1.162 2.663 -6.793 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.553 3.323 -4.930 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.325 2.891 -3.757 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.812 0.254 -3.433 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.320 -1.824 -3.682 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.532 2.310 -6.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.826 -2.476 -4.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.470 0.936 -6.977 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.624 -1.450 -6.320 1.00 0.00 H new ATOM 310 N ALA A 19 -1.115 1.472 -4.716 1.00 0.00 N ATOM 311 CA ALA A 19 -2.032 0.358 -4.514 1.00 0.00 C ATOM 312 C ALA A 19 -2.945 0.193 -5.721 1.00 0.00 C ATOM 313 O ALA A 19 -3.211 -0.925 -6.162 1.00 0.00 O ATOM 314 CB ALA A 19 -2.883 0.600 -3.270 1.00 0.00 C ATOM 0 H ALA A 19 -1.214 2.234 -4.046 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.444 -0.550 -4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.565 -0.238 -3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.235 0.693 -2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.457 1.518 -3.395 1.00 0.00 H new ATOM 320 N LYS A 20 -3.427 1.313 -6.249 1.00 0.00 N ATOM 321 CA LYS A 20 -4.314 1.278 -7.404 1.00 0.00 C ATOM 322 C LYS A 20 -3.578 0.712 -8.617 1.00 0.00 C ATOM 323 O LYS A 20 -4.109 -0.122 -9.348 1.00 0.00 O ATOM 324 CB LYS A 20 -4.823 2.692 -7.717 1.00 0.00 C ATOM 325 CG LYS A 20 -5.850 2.627 -8.849 1.00 0.00 C ATOM 326 CD LYS A 20 -6.404 4.031 -9.123 1.00 0.00 C ATOM 327 CE LYS A 20 -7.453 3.958 -10.236 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.018 5.316 -10.488 1.00 0.00 N ATOM 0 H LYS A 20 -3.220 2.248 -5.899 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.164 0.635 -7.174 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.274 3.133 -6.828 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.990 3.334 -8.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.387 2.225 -9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.661 1.951 -8.579 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.848 4.441 -8.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.596 4.702 -9.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.002 3.567 -11.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.249 3.270 -9.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.730 5.261 -11.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.463 5.673 -9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.255 5.961 -10.777 1.00 0.00 H new ATOM 342 N SER A 21 -2.353 1.181 -8.820 1.00 0.00 N ATOM 343 CA SER A 21 -1.534 0.742 -9.945 1.00 0.00 C ATOM 344 C SER A 21 -1.245 -0.757 -9.901 1.00 0.00 C ATOM 345 O SER A 21 -1.302 -1.427 -10.930 1.00 0.00 O ATOM 346 CB SER A 21 -0.213 1.509 -9.959 1.00 0.00 C ATOM 347 OG SER A 21 0.710 0.839 -10.811 1.00 0.00 O ATOM 0 H SER A 21 -1.902 1.869 -8.217 1.00 0.00 H new ATOM 0 HA SER A 21 -2.100 0.947 -10.854 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.375 2.529 -10.309 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.191 1.579 -8.949 1.00 0.00 H new ATOM 0 HG SER A 21 1.559 1.329 -10.824 1.00 0.00 H new ATOM 353 N HIS A 22 -0.919 -1.290 -8.721 1.00 0.00 N ATOM 354 CA HIS A 22 -0.602 -2.712 -8.595 1.00 0.00 C ATOM 355 C HIS A 22 -1.497 -3.371 -7.560 1.00 0.00 C ATOM 356 O HIS A 22 -1.157 -3.436 -6.379 1.00 0.00 O ATOM 357 CB HIS A 22 0.865 -2.883 -8.183 1.00 0.00 C ATOM 358 CG HIS A 22 1.770 -2.373 -9.277 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.946 -3.058 -10.471 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.563 -1.253 -9.370 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.811 -2.351 -11.222 1.00 0.00 C ATOM 362 NE2 HIS A 22 3.218 -1.243 -10.599 1.00 0.00 N ATOM 0 H HIS A 22 -0.868 -0.764 -7.849 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.770 -3.189 -9.560 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.057 -2.340 -7.258 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.076 -3.934 -7.985 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.663 -0.496 -8.606 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.136 -2.645 -12.209 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.869 -0.540 -10.948 1.00 0.00 H new ATOM 371 N VAL A 23 -2.642 -3.858 -8.015 1.00 0.00 N ATOM 372 CA VAL A 23 -3.583 -4.519 -7.130 1.00 0.00 C ATOM 373 C VAL A 23 -2.977 -5.823 -6.606 1.00 0.00 C ATOM 374 O VAL A 23 -3.369 -6.358 -5.560 1.00 0.00 O ATOM 375 CB VAL A 23 -4.893 -4.809 -7.863 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.535 -3.491 -8.298 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.602 -5.666 -9.099 1.00 0.00 C ATOM 0 H VAL A 23 -2.939 -3.807 -8.989 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.794 -3.859 -6.289 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.573 -5.343 -7.199 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.469 -3.696 -8.821 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.738 -2.878 -7.420 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.856 -2.958 -8.964 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.534 -5.875 -9.624 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.924 -5.129 -9.762 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.141 -6.604 -8.791 1.00 0.00 H new ATOM 387 N GLY A 24 -2.024 -6.354 -7.357 1.00 0.00 N ATOM 388 CA GLY A 24 -1.373 -7.593 -6.963 1.00 0.00 C ATOM 389 C GLY A 24 -0.640 -7.404 -5.640 1.00 0.00 C ATOM 390 O GLY A 24 -0.656 -8.273 -4.779 1.00 0.00 O ATOM 0 H GLY A 24 -1.688 -5.952 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.114 -8.387 -6.867 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.670 -7.905 -7.735 1.00 0.00 H new ATOM 394 N LYS A 25 -0.007 -6.251 -5.471 1.00 0.00 N ATOM 395 CA LYS A 25 0.717 -5.971 -4.234 1.00 0.00 C ATOM 396 C LYS A 25 -0.253 -5.961 -3.060 1.00 0.00 C ATOM 397 O LYS A 25 0.067 -6.448 -1.970 1.00 0.00 O ATOM 398 CB LYS A 25 1.427 -4.611 -4.317 1.00 0.00 C ATOM 399 CG LYS A 25 2.463 -4.603 -5.455 1.00 0.00 C ATOM 400 CD LYS A 25 3.756 -5.308 -5.013 1.00 0.00 C ATOM 401 CE LYS A 25 4.788 -5.258 -6.149 1.00 0.00 C ATOM 402 NZ LYS A 25 6.044 -5.950 -5.724 1.00 0.00 N ATOM 0 H LYS A 25 0.022 -5.502 -6.163 1.00 0.00 H new ATOM 0 HA LYS A 25 1.464 -6.751 -4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.693 -3.822 -4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.920 -4.395 -3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.052 -5.102 -6.332 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.683 -3.576 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.158 -4.826 -4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.544 -6.344 -4.747 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.383 -5.735 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.004 -4.222 -6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.739 -5.913 -6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.434 -5.476 -4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.833 -6.942 -5.495 1.00 0.00 H new ATOM 416 N VAL A 26 -1.441 -5.409 -3.298 1.00 0.00 N ATOM 417 CA VAL A 26 -2.463 -5.338 -2.266 1.00 0.00 C ATOM 418 C VAL A 26 -2.867 -6.741 -1.839 1.00 0.00 C ATOM 419 O VAL A 26 -2.958 -7.057 -0.646 1.00 0.00 O ATOM 420 CB VAL A 26 -3.688 -4.590 -2.788 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.827 -4.730 -1.777 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.336 -3.108 -2.968 1.00 0.00 C ATOM 0 H VAL A 26 -1.715 -5.007 -4.194 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.057 -4.802 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.998 -5.007 -3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.705 -4.198 -2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.070 -5.785 -1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.519 -4.307 -0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.207 -2.570 -3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.032 -2.687 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.518 -3.012 -3.682 1.00 0.00 H new ATOM 432 N TRP A 27 -3.097 -7.585 -2.829 1.00 0.00 N ATOM 433 CA TRP A 27 -3.480 -8.964 -2.558 1.00 0.00 C ATOM 434 C TRP A 27 -2.366 -9.690 -1.798 1.00 0.00 C ATOM 435 O TRP A 27 -2.634 -10.462 -0.880 1.00 0.00 O ATOM 436 CB TRP A 27 -3.770 -9.699 -3.866 1.00 0.00 C ATOM 437 CG TRP A 27 -5.085 -9.244 -4.411 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.261 -8.565 -5.568 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.413 -9.417 -3.834 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.612 -8.310 -5.737 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.363 -8.814 -4.692 1.00 0.00 C ATOM 442 CE3 TRP A 27 -6.878 -10.034 -2.658 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.726 -8.820 -4.393 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.248 -10.042 -2.353 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.171 -9.436 -3.219 1.00 0.00 C ATOM 0 H TRP A 27 -3.027 -7.346 -3.818 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.381 -8.955 -1.944 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.978 -9.504 -4.589 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.788 -10.775 -3.695 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.476 -8.270 -6.249 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.005 -7.811 -6.535 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.176 -10.505 -1.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.432 -8.352 -5.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.594 -10.517 -1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.224 -9.445 -2.979 1.00 0.00 H new ATOM 456 N GLU A 28 -1.126 -9.469 -2.220 1.00 0.00 N ATOM 457 CA GLU A 28 0.023 -10.118 -1.601 1.00 0.00 C ATOM 458 C GLU A 28 0.111 -9.777 -0.119 1.00 0.00 C ATOM 459 O GLU A 28 0.347 -10.665 0.703 1.00 0.00 O ATOM 460 CB GLU A 28 1.313 -9.670 -2.300 1.00 0.00 C ATOM 461 CG GLU A 28 2.505 -10.465 -1.751 1.00 0.00 C ATOM 462 CD GLU A 28 2.406 -11.913 -2.212 1.00 0.00 C ATOM 463 OE1 GLU A 28 1.533 -12.196 -3.012 1.00 0.00 O ATOM 464 OE2 GLU A 28 3.202 -12.719 -1.761 1.00 0.00 O ATOM 0 H GLU A 28 -0.891 -8.843 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.101 -11.196 -1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.227 -9.823 -3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.472 -8.603 -2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.440 -10.025 -2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.516 -10.419 -0.662 1.00 0.00 H new ATOM 471 N TRP A 29 -0.068 -8.503 0.235 1.00 0.00 N ATOM 472 CA TRP A 29 0.010 -8.140 1.642 1.00 0.00 C ATOM 473 C TRP A 29 -1.141 -8.769 2.416 1.00 0.00 C ATOM 474 O TRP A 29 -0.964 -9.214 3.549 1.00 0.00 O ATOM 475 CB TRP A 29 -0.037 -6.629 1.870 1.00 0.00 C ATOM 476 CG TRP A 29 0.814 -5.872 0.888 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.376 -4.809 0.181 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.219 -6.051 0.515 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.398 -4.337 -0.617 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.554 -5.066 -0.449 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.226 -6.958 0.901 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.829 -4.985 -1.004 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.509 -6.873 0.344 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.810 -5.890 -0.606 1.00 0.00 C ATOM 0 H TRP A 29 -0.260 -7.735 -0.408 1.00 0.00 H new ATOM 0 HA TRP A 29 0.971 -8.513 1.996 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -1.068 -6.285 1.793 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.298 -6.407 2.883 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.619 -4.393 0.232 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.308 -3.545 -1.253 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.008 -7.724 1.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.055 -4.226 -1.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.273 -7.572 0.651 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.802 -5.833 -1.030 1.00 0.00 H new ATOM 495 N LEU A 30 -2.323 -8.794 1.807 1.00 0.00 N ATOM 496 CA LEU A 30 -3.486 -9.369 2.486 1.00 0.00 C ATOM 497 C LEU A 30 -3.254 -10.847 2.783 1.00 0.00 C ATOM 498 O LEU A 30 -3.546 -11.321 3.883 1.00 0.00 O ATOM 499 CB LEU A 30 -4.758 -9.174 1.638 1.00 0.00 C ATOM 500 CG LEU A 30 -5.469 -7.850 1.996 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.288 -8.023 3.282 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.460 -6.710 2.195 1.00 0.00 C ATOM 0 H LEU A 30 -2.502 -8.434 0.870 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.626 -8.849 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.497 -9.175 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.438 -10.010 1.799 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.127 -7.594 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.785 -7.084 3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.036 -8.802 3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.625 -8.306 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.992 -5.793 2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.777 -6.966 3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.893 -6.561 1.276 1.00 0.00 H new ATOM 514 N LYS A 31 -2.714 -11.563 1.814 1.00 0.00 N ATOM 515 CA LYS A 31 -2.431 -12.980 2.006 1.00 0.00 C ATOM 516 C LYS A 31 -1.405 -13.151 3.129 1.00 0.00 C ATOM 517 O LYS A 31 -1.554 -14.017 3.993 1.00 0.00 O ATOM 518 CB LYS A 31 -1.898 -13.586 0.698 1.00 0.00 C ATOM 519 CG LYS A 31 -1.723 -15.112 0.841 1.00 0.00 C ATOM 520 CD LYS A 31 -0.269 -15.454 1.186 1.00 0.00 C ATOM 521 CE LYS A 31 -0.109 -16.971 1.273 1.00 0.00 C ATOM 522 NZ LYS A 31 1.303 -17.299 1.605 1.00 0.00 N ATOM 0 H LYS A 31 -2.464 -11.196 0.896 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.348 -13.499 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.587 -13.368 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.943 -13.127 0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.386 -15.489 1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.009 -15.606 -0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.401 -15.050 0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.009 -14.993 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.777 -17.375 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.388 -17.432 0.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.415 -18.331 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.930 -16.925 0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.553 -16.870 2.519 1.00 0.00 H new ATOM 536 N SER A 32 -0.363 -12.313 3.112 1.00 0.00 N ATOM 537 CA SER A 32 0.685 -12.374 4.134 1.00 0.00 C ATOM 538 C SER A 32 0.142 -11.914 5.488 1.00 0.00 C ATOM 539 O SER A 32 0.603 -12.364 6.536 1.00 0.00 O ATOM 540 CB SER A 32 1.880 -11.503 3.726 1.00 0.00 C ATOM 541 OG SER A 32 1.456 -10.158 3.561 1.00 0.00 O ATOM 0 H SER A 32 -0.224 -11.590 2.407 1.00 0.00 H new ATOM 0 HA SER A 32 1.016 -13.409 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.659 -11.558 4.486 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.313 -11.875 2.797 1.00 0.00 H new ATOM 0 HG SER A 32 0.478 -10.116 3.602 1.00 0.00 H new ATOM 547 N GLY A 33 -0.844 -11.023 5.455 1.00 0.00 N ATOM 548 CA GLY A 33 -1.450 -10.517 6.684 1.00 0.00 C ATOM 549 C GLY A 33 -0.681 -9.321 7.235 1.00 0.00 C ATOM 550 O GLY A 33 -0.806 -8.979 8.413 1.00 0.00 O ATOM 0 H GLY A 33 -1.239 -10.638 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.483 -10.228 6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.476 -11.310 7.431 1.00 0.00 H new ATOM 554 N ALA A 34 0.108 -8.688 6.373 1.00 0.00 N ATOM 555 CA ALA A 34 0.892 -7.525 6.781 1.00 0.00 C ATOM 556 C ALA A 34 -0.025 -6.369 7.171 1.00 0.00 C ATOM 557 O ALA A 34 -1.148 -6.260 6.678 1.00 0.00 O ATOM 558 CB ALA A 34 1.825 -7.089 5.646 1.00 0.00 C ATOM 0 H ALA A 34 0.222 -8.957 5.396 1.00 0.00 H new ATOM 0 HA ALA A 34 1.492 -7.804 7.648 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.403 -6.221 5.963 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.503 -7.906 5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.233 -6.829 4.768 1.00 0.00 H new ATOM 564 N THR A 35 0.461 -5.517 8.068 1.00 0.00 N ATOM 565 CA THR A 35 -0.318 -4.374 8.532 1.00 0.00 C ATOM 566 C THR A 35 -0.252 -3.235 7.521 1.00 0.00 C ATOM 567 O THR A 35 0.633 -3.199 6.664 1.00 0.00 O ATOM 568 CB THR A 35 0.212 -3.883 9.885 1.00 0.00 C ATOM 569 OG1 THR A 35 1.536 -3.390 9.733 1.00 0.00 O ATOM 570 CG2 THR A 35 0.211 -5.041 10.879 1.00 0.00 C ATOM 0 H THR A 35 1.388 -5.596 8.487 1.00 0.00 H new ATOM 0 HA THR A 35 -1.354 -4.693 8.643 1.00 0.00 H new ATOM 0 HB THR A 35 -0.429 -3.082 10.254 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.870 -3.076 10.599 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.587 -4.695 11.842 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.805 -5.416 11.000 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.850 -5.841 10.506 1.00 0.00 H new ATOM 578 N TYR A 36 -1.198 -2.315 7.630 1.00 0.00 N ATOM 579 CA TYR A 36 -1.253 -1.183 6.723 1.00 0.00 C ATOM 580 C TYR A 36 0.026 -0.352 6.829 1.00 0.00 C ATOM 581 O TYR A 36 0.563 0.099 5.812 1.00 0.00 O ATOM 582 CB TYR A 36 -2.468 -0.298 7.059 1.00 0.00 C ATOM 583 CG TYR A 36 -3.696 -1.132 7.381 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.922 -2.367 6.758 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.634 -0.635 8.297 1.00 0.00 C ATOM 586 CE1 TYR A 36 -5.077 -3.099 7.054 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.784 -1.370 8.593 1.00 0.00 C ATOM 588 CZ TYR A 36 -6.007 -2.601 7.972 1.00 0.00 C ATOM 589 OH TYR A 36 -7.147 -3.314 8.263 1.00 0.00 O ATOM 0 H TYR A 36 -1.935 -2.331 8.335 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.349 -1.560 5.705 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.229 0.342 7.909 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.684 0.359 6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.205 -2.754 6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.467 0.319 8.775 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.251 -4.050 6.573 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.502 -0.986 9.303 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.681 -2.822 8.921 1.00 0.00 H new ATOM 599 N GLU A 37 0.496 -0.149 8.055 1.00 0.00 N ATOM 600 CA GLU A 37 1.696 0.643 8.267 1.00 0.00 C ATOM 601 C GLU A 37 2.908 0.020 7.571 1.00 0.00 C ATOM 602 O GLU A 37 3.637 0.695 6.855 1.00 0.00 O ATOM 603 CB GLU A 37 1.977 0.773 9.763 1.00 0.00 C ATOM 604 CG GLU A 37 0.884 1.622 10.420 1.00 0.00 C ATOM 605 CD GLU A 37 1.109 1.662 11.926 1.00 0.00 C ATOM 606 OE1 GLU A 37 0.322 2.296 12.608 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.068 1.056 12.376 1.00 0.00 O ATOM 0 H GLU A 37 0.069 -0.517 8.905 1.00 0.00 H new ATOM 0 HA GLU A 37 1.525 1.630 7.836 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.011 -0.214 10.224 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.953 1.232 9.921 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.899 2.633 10.012 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.098 1.204 10.199 1.00 0.00 H new ATOM 614 N GLN A 38 3.126 -1.266 7.784 1.00 0.00 N ATOM 615 CA GLN A 38 4.269 -1.928 7.176 1.00 0.00 C ATOM 616 C GLN A 38 4.182 -1.888 5.653 1.00 0.00 C ATOM 617 O GLN A 38 5.206 -1.720 4.976 1.00 0.00 O ATOM 618 CB GLN A 38 4.344 -3.371 7.670 1.00 0.00 C ATOM 619 CG GLN A 38 5.611 -4.035 7.133 1.00 0.00 C ATOM 620 CD GLN A 38 5.705 -5.477 7.629 1.00 0.00 C ATOM 621 OE1 GLN A 38 4.827 -6.293 7.350 1.00 0.00 O ATOM 622 NE2 GLN A 38 6.730 -5.840 8.351 1.00 0.00 N ATOM 0 H GLN A 38 2.538 -1.865 8.363 1.00 0.00 H new ATOM 0 HA GLN A 38 5.176 -1.399 7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.345 -3.393 8.760 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.465 -3.924 7.341 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.605 -4.018 6.043 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.488 -3.474 7.456 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.457 -5.163 8.581 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.804 -6.801 8.685 1.00 0.00 H new ATOM 631 N ILE A 39 2.961 -2.054 5.121 1.00 0.00 N ATOM 632 CA ILE A 39 2.759 -2.043 3.673 1.00 0.00 C ATOM 633 C ILE A 39 3.107 -0.682 3.085 1.00 0.00 C ATOM 634 O ILE A 39 3.799 -0.615 2.057 1.00 0.00 O ATOM 635 CB ILE A 39 1.309 -2.401 3.339 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.057 -3.850 3.759 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.095 -2.281 1.825 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.449 -4.133 3.822 1.00 0.00 C ATOM 0 H ILE A 39 2.112 -2.195 5.668 1.00 0.00 H new ATOM 0 HA ILE A 39 3.422 -2.788 3.232 1.00 0.00 H new ATOM 0 HB ILE A 39 0.629 -1.729 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.532 -4.529 3.051 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.510 -4.037 4.733 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.063 -2.535 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.301 -1.259 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.768 -2.964 1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.612 -5.168 4.122 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.914 -3.467 4.548 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.892 -3.966 2.840 1.00 0.00 H new ATOM 650 N LYS A 40 2.660 0.416 3.731 1.00 0.00 N ATOM 651 CA LYS A 40 3.012 1.725 3.186 1.00 0.00 C ATOM 652 C LYS A 40 4.483 1.939 3.310 1.00 0.00 C ATOM 653 O LYS A 40 5.025 2.574 2.442 1.00 0.00 O ATOM 654 CB LYS A 40 2.308 2.948 3.784 1.00 0.00 C ATOM 655 CG LYS A 40 2.590 3.079 5.273 1.00 0.00 C ATOM 656 CD LYS A 40 1.966 4.389 5.781 1.00 0.00 C ATOM 657 CE LYS A 40 2.417 4.666 7.218 1.00 0.00 C ATOM 658 NZ LYS A 40 1.908 6.005 7.648 1.00 0.00 N ATOM 0 H LYS A 40 2.091 0.420 4.577 1.00 0.00 H new ATOM 0 HA LYS A 40 2.664 1.670 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.641 3.849 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.233 2.866 3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.174 2.228 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.665 3.077 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.260 5.215 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.879 4.323 5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.041 3.890 7.885 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.505 4.641 7.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.702 6.674 7.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.218 6.354 6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.450 5.920 8.578 1.00 0.00 H new ATOM 672 N GLU A 41 5.089 1.454 4.407 1.00 0.00 N ATOM 673 CA GLU A 41 6.515 1.625 4.626 1.00 0.00 C ATOM 674 C GLU A 41 7.290 1.039 3.445 1.00 0.00 C ATOM 675 O GLU A 41 8.130 1.717 2.869 1.00 0.00 O ATOM 676 CB GLU A 41 6.939 0.919 5.920 1.00 0.00 C ATOM 677 CG GLU A 41 8.429 1.154 6.159 1.00 0.00 C ATOM 678 CD GLU A 41 8.868 0.457 7.439 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.063 0.289 7.618 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.004 0.097 8.220 1.00 0.00 O ATOM 0 H GLU A 41 4.606 0.944 5.147 1.00 0.00 H new ATOM 0 HA GLU A 41 6.735 2.689 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.360 1.299 6.762 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.735 -0.149 5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.005 0.777 5.314 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.630 2.223 6.230 1.00 0.00 H new ATOM 687 N TRP A 42 6.973 -0.197 3.064 1.00 0.00 N ATOM 688 CA TRP A 42 7.653 -0.817 1.934 1.00 0.00 C ATOM 689 C TRP A 42 7.403 -0.007 0.665 1.00 0.00 C ATOM 690 O TRP A 42 8.311 0.222 -0.131 1.00 0.00 O ATOM 691 CB TRP A 42 7.129 -2.249 1.698 1.00 0.00 C ATOM 692 CG TRP A 42 7.452 -3.187 2.835 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.581 -3.185 3.584 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.644 -4.298 3.335 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.508 -4.209 4.512 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.335 -4.925 4.397 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.387 -4.816 2.974 1.00 0.00 C ATOM 698 CZ2 TRP A 42 6.803 -6.023 5.077 1.00 0.00 C ATOM 699 CZ3 TRP A 42 4.848 -5.920 3.656 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.556 -6.524 4.706 1.00 0.00 C ATOM 0 H TRP A 42 6.264 -0.777 3.512 1.00 0.00 H new ATOM 0 HA TRP A 42 8.718 -0.848 2.164 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.049 -2.216 1.556 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.560 -2.641 0.777 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.405 -2.495 3.474 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.235 -4.410 5.199 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.832 -4.362 2.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.354 -6.481 5.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.881 -6.307 3.370 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.137 -7.373 5.225 1.00 0.00 H new ATOM 711 N ILE A 43 6.157 0.409 0.471 1.00 0.00 N ATOM 712 CA ILE A 43 5.795 1.158 -0.726 1.00 0.00 C ATOM 713 C ILE A 43 6.514 2.501 -0.805 1.00 0.00 C ATOM 714 O ILE A 43 7.037 2.873 -1.851 1.00 0.00 O ATOM 715 CB ILE A 43 4.280 1.399 -0.738 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.539 0.072 -0.946 1.00 0.00 C ATOM 717 CG2 ILE A 43 3.929 2.357 -1.874 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.045 0.276 -0.683 1.00 0.00 C ATOM 0 H ILE A 43 5.388 0.243 1.120 1.00 0.00 H new ATOM 0 HA ILE A 43 6.098 0.565 -1.589 1.00 0.00 H new ATOM 0 HB ILE A 43 3.979 1.831 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.694 -0.288 -1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.937 -0.688 -0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.853 2.530 -1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.447 3.304 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.236 1.922 -2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.518 -0.666 -0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.899 0.617 0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.653 1.023 -1.373 1.00 0.00 H new ATOM 730 N GLU A 44 6.542 3.233 0.286 1.00 0.00 N ATOM 731 CA GLU A 44 7.179 4.519 0.270 1.00 0.00 C ATOM 732 C GLU A 44 8.688 4.355 0.035 1.00 0.00 C ATOM 733 O GLU A 44 9.264 5.162 -0.695 1.00 0.00 O ATOM 734 CB GLU A 44 6.798 5.350 1.528 1.00 0.00 C ATOM 735 CG GLU A 44 7.148 4.627 2.817 1.00 0.00 C ATOM 736 CD GLU A 44 8.596 4.913 3.219 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.392 5.195 2.341 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.888 4.845 4.402 1.00 0.00 O ATOM 0 H GLU A 44 6.136 2.960 1.181 1.00 0.00 H new ATOM 0 HA GLU A 44 6.810 5.108 -0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.315 6.309 1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.729 5.563 1.511 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.474 4.945 3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.006 3.554 2.689 1.00 0.00 H new ATOM 745 N ASN A 45 9.320 3.303 0.602 1.00 0.00 N ATOM 746 CA ASN A 45 10.742 3.083 0.375 1.00 0.00 C ATOM 747 C ASN A 45 11.012 2.819 -1.108 1.00 0.00 C ATOM 748 O ASN A 45 11.960 3.356 -1.679 1.00 0.00 O ATOM 749 CB ASN A 45 11.223 1.892 1.211 1.00 0.00 C ATOM 750 CG ASN A 45 11.362 2.313 2.669 1.00 0.00 C ATOM 751 OD1 ASN A 45 11.397 3.508 2.971 1.00 0.00 O ATOM 752 ND2 ASN A 45 11.448 1.399 3.594 1.00 0.00 N ATOM 0 H ASN A 45 8.869 2.614 1.205 1.00 0.00 H new ATOM 0 HA ASN A 45 11.287 3.978 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.516 1.066 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.180 1.532 0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.545 1.671 4.572 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.419 0.412 3.340 1.00 0.00 H new