USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.78) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.364 X(o=-0.36,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -0.419 -16.556 20.934 1.00 0.00 N ATOM 2 CA PRO A 1 -0.908 -17.177 19.683 1.00 0.00 C ATOM 3 C PRO A 1 -1.941 -16.294 18.986 1.00 0.00 C ATOM 4 O PRO A 1 -3.146 -16.516 19.108 1.00 0.00 O ATOM 5 CB PRO A 1 -1.519 -18.522 20.061 1.00 0.00 C ATOM 6 CG PRO A 1 -1.657 -18.463 21.548 1.00 0.00 C ATOM 7 CD PRO A 1 -0.601 -17.501 22.049 1.00 0.00 C ATOM 0 H2 PRO A 1 -0.928 -15.692 21.119 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.566 -16.308 20.841 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.084 -17.305 18.980 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.485 -18.669 19.578 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.879 -19.349 19.754 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.654 -18.124 21.830 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.520 -19.451 21.988 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -0.925 -16.990 22.956 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.328 -18.018 22.289 1.00 0.00 H new ATOM 15 N ASP A 2 -1.461 -15.294 18.256 1.00 0.00 N ATOM 16 CA ASP A 2 -2.341 -14.379 17.538 1.00 0.00 C ATOM 17 C ASP A 2 -2.077 -14.435 16.038 1.00 0.00 C ATOM 18 O ASP A 2 -0.925 -14.481 15.601 1.00 0.00 O ATOM 19 CB ASP A 2 -2.152 -12.949 18.051 1.00 0.00 C ATOM 20 CG ASP A 2 -3.471 -12.271 18.370 1.00 0.00 C ATOM 21 OD1 ASP A 2 -4.252 -12.020 17.429 1.00 0.00 O ATOM 22 OD2 ASP A 2 -3.719 -11.989 19.561 1.00 0.00 O ATOM 0 H ASP A 2 -0.467 -15.096 18.145 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.371 -14.688 17.717 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.529 -12.966 18.946 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.618 -12.365 17.302 1.00 0.00 H new ATOM 27 N LYS A 3 -3.148 -14.429 15.251 1.00 0.00 N ATOM 28 CA LYS A 3 -3.031 -14.480 13.799 1.00 0.00 C ATOM 29 C LYS A 3 -4.402 -14.374 13.137 1.00 0.00 C ATOM 30 O LYS A 3 -5.426 -14.657 13.760 1.00 0.00 O ATOM 31 CB LYS A 3 -2.336 -15.774 13.366 1.00 0.00 C ATOM 32 CG LYS A 3 -0.989 -15.547 12.700 1.00 0.00 C ATOM 33 CD LYS A 3 -0.669 -16.650 11.703 1.00 0.00 C ATOM 34 CE LYS A 3 0.829 -16.798 11.498 1.00 0.00 C ATOM 35 NZ LYS A 3 1.163 -17.989 10.670 1.00 0.00 N ATOM 0 H LYS A 3 -4.107 -14.389 15.595 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.429 -13.630 13.478 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.198 -16.412 14.239 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.986 -16.313 12.677 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.991 -14.583 12.190 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.209 -15.504 13.460 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.084 -17.594 12.057 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.148 -16.430 10.749 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.220 -15.901 11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.321 -16.880 12.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.195 -18.053 10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.813 -18.848 11.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.715 -17.899 9.736 1.00 0.00 H new ATOM 49 N ASP A 4 -4.414 -13.964 11.874 1.00 0.00 N ATOM 50 CA ASP A 4 -5.659 -13.820 11.128 1.00 0.00 C ATOM 51 C ASP A 4 -5.727 -14.811 9.963 1.00 0.00 C ATOM 52 O ASP A 4 -6.773 -14.963 9.332 1.00 0.00 O ATOM 53 CB ASP A 4 -5.798 -12.390 10.602 1.00 0.00 C ATOM 54 CG ASP A 4 -6.179 -11.408 11.692 1.00 0.00 C ATOM 55 OD1 ASP A 4 -6.744 -11.848 12.715 1.00 0.00 O ATOM 56 OD2 ASP A 4 -5.913 -10.201 11.521 1.00 0.00 O ATOM 0 H ASP A 4 -3.575 -13.725 11.345 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.483 -14.036 11.808 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.856 -12.079 10.150 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.553 -12.367 9.816 1.00 0.00 H new ATOM 61 N PHE A 5 -4.610 -15.479 9.682 1.00 0.00 N ATOM 62 CA PHE A 5 -4.554 -16.448 8.592 1.00 0.00 C ATOM 63 C PHE A 5 -4.732 -15.761 7.242 1.00 0.00 C ATOM 64 O PHE A 5 -5.825 -15.759 6.674 1.00 0.00 O ATOM 65 CB PHE A 5 -5.625 -17.528 8.782 1.00 0.00 C ATOM 66 CG PHE A 5 -5.062 -18.886 9.087 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.990 -19.385 8.362 1.00 0.00 C ATOM 68 CD2 PHE A 5 -5.603 -19.663 10.098 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.469 -20.634 8.642 1.00 0.00 C ATOM 70 CE2 PHE A 5 -5.086 -20.913 10.381 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.019 -21.399 9.652 1.00 0.00 C ATOM 0 H PHE A 5 -3.734 -15.367 10.193 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.571 -16.920 8.609 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.290 -17.229 9.592 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.231 -17.590 7.878 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.558 -18.791 7.570 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.438 -19.288 10.671 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.633 -21.011 8.072 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.516 -21.509 11.172 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.615 -22.376 9.871 1.00 0.00 H new ATOM 81 N ILE A 6 -3.652 -15.176 6.735 1.00 0.00 N ATOM 82 CA ILE A 6 -3.688 -14.485 5.452 1.00 0.00 C ATOM 83 C ILE A 6 -2.300 -14.440 4.816 1.00 0.00 C ATOM 84 O ILE A 6 -1.728 -13.368 4.619 1.00 0.00 O ATOM 85 CB ILE A 6 -4.229 -13.049 5.604 1.00 0.00 C ATOM 86 CG1 ILE A 6 -4.347 -12.375 4.235 1.00 0.00 C ATOM 87 CG2 ILE A 6 -3.332 -12.235 6.526 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.580 -11.508 4.092 1.00 0.00 C ATOM 0 H ILE A 6 -2.741 -15.167 7.193 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.360 -15.047 4.803 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.222 -13.100 6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.461 -11.764 4.062 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.361 -13.142 3.461 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.729 -11.225 6.621 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.298 -12.706 7.509 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.326 -12.191 6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.598 -11.062 3.097 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.472 -12.118 4.233 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.559 -10.718 4.843 1.00 0.00 H new ATOM 100 N VAL A 7 -1.764 -15.615 4.499 1.00 0.00 N ATOM 101 CA VAL A 7 -0.453 -15.720 3.893 1.00 0.00 C ATOM 102 C VAL A 7 -0.548 -15.759 2.370 1.00 0.00 C ATOM 103 O VAL A 7 0.149 -16.536 1.712 1.00 0.00 O ATOM 104 CB VAL A 7 0.299 -16.973 4.389 1.00 0.00 C ATOM 105 CG1 VAL A 7 1.100 -16.656 5.641 1.00 0.00 C ATOM 106 CG2 VAL A 7 -0.660 -18.130 4.640 1.00 0.00 C ATOM 0 H VAL A 7 -2.226 -16.511 4.656 1.00 0.00 H new ATOM 0 HA VAL A 7 0.104 -14.832 4.192 1.00 0.00 H new ATOM 0 HB VAL A 7 0.992 -17.280 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.623 -17.552 5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.826 -15.873 5.420 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.426 -16.315 6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.100 -18.998 4.988 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.389 -17.841 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.178 -18.380 3.714 1.00 0.00 H new ATOM 116 N ASN A 8 -1.413 -14.918 1.811 1.00 0.00 N ATOM 117 CA ASN A 8 -1.594 -14.858 0.364 1.00 0.00 C ATOM 118 C ASN A 8 -2.595 -13.769 -0.015 1.00 0.00 C ATOM 119 O ASN A 8 -3.750 -14.058 -0.328 1.00 0.00 O ATOM 120 CB ASN A 8 -2.068 -16.213 -0.169 1.00 0.00 C ATOM 121 CG ASN A 8 -0.966 -16.966 -0.889 1.00 0.00 C ATOM 122 OD1 ASN A 8 -0.288 -16.418 -1.757 1.00 0.00 O ATOM 123 ND2 ASN A 8 -0.782 -18.231 -0.528 1.00 0.00 N ATOM 0 H ASN A 8 -1.999 -14.270 2.337 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.632 -14.615 -0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.437 -16.818 0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.905 -16.060 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.055 -18.789 -0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.368 -18.645 0.197 1.00 0.00 H new ATOM 130 N PRO A 9 -2.163 -12.497 0.005 1.00 0.00 N ATOM 131 CA PRO A 9 -3.028 -11.367 -0.341 1.00 0.00 C ATOM 132 C PRO A 9 -3.325 -11.306 -1.837 1.00 0.00 C ATOM 133 O PRO A 9 -2.969 -10.342 -2.513 1.00 0.00 O ATOM 134 CB PRO A 9 -2.211 -10.149 0.094 1.00 0.00 C ATOM 135 CG PRO A 9 -0.794 -10.599 0.012 1.00 0.00 C ATOM 136 CD PRO A 9 -0.799 -12.061 0.364 1.00 0.00 C ATOM 0 HA PRO A 9 -4.003 -11.435 0.141 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.394 -9.295 -0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.470 -9.838 1.106 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.392 -10.441 -0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.165 -10.035 0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.042 -12.611 -0.195 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.592 -12.220 1.422 1.00 0.00 H new ATOM 144 N SER A 10 -3.983 -12.345 -2.347 1.00 0.00 N ATOM 145 CA SER A 10 -4.329 -12.411 -3.755 1.00 0.00 C ATOM 146 C SER A 10 -5.757 -12.909 -3.944 1.00 0.00 C ATOM 147 O SER A 10 -6.054 -13.634 -4.893 1.00 0.00 O ATOM 148 CB SER A 10 -3.352 -13.317 -4.507 1.00 0.00 C ATOM 149 OG SER A 10 -2.027 -12.827 -4.415 1.00 0.00 O ATOM 0 H SER A 10 -4.285 -13.151 -1.801 1.00 0.00 H new ATOM 0 HA SER A 10 -4.260 -11.403 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.399 -14.326 -4.098 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.646 -13.384 -5.554 1.00 0.00 H new ATOM 0 HG SER A 10 -1.423 -13.425 -4.902 1.00 0.00 H new ATOM 155 N ASP A 11 -6.635 -12.508 -3.034 1.00 0.00 N ATOM 156 CA ASP A 11 -8.037 -12.905 -3.094 1.00 0.00 C ATOM 157 C ASP A 11 -8.898 -11.957 -2.268 1.00 0.00 C ATOM 158 O ASP A 11 -9.872 -12.371 -1.637 1.00 0.00 O ATOM 159 CB ASP A 11 -8.208 -14.339 -2.593 1.00 0.00 C ATOM 160 CG ASP A 11 -7.774 -14.504 -1.148 1.00 0.00 C ATOM 161 OD1 ASP A 11 -6.556 -14.437 -0.883 1.00 0.00 O ATOM 162 OD2 ASP A 11 -8.654 -14.700 -0.284 1.00 0.00 O ATOM 0 H ASP A 11 -6.401 -11.907 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.362 -12.855 -4.133 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.253 -14.633 -2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.627 -15.013 -3.223 1.00 0.00 H new ATOM 167 N LEU A 12 -8.530 -10.682 -2.280 1.00 0.00 N ATOM 168 CA LEU A 12 -9.261 -9.664 -1.537 1.00 0.00 C ATOM 169 C LEU A 12 -9.252 -8.338 -2.289 1.00 0.00 C ATOM 170 O LEU A 12 -8.535 -7.407 -1.922 1.00 0.00 O ATOM 171 CB LEU A 12 -8.654 -9.477 -0.143 1.00 0.00 C ATOM 172 CG LEU A 12 -9.073 -10.515 0.906 1.00 0.00 C ATOM 173 CD1 LEU A 12 -10.581 -10.716 0.894 1.00 0.00 C ATOM 174 CD2 LEU A 12 -8.352 -11.837 0.670 1.00 0.00 C ATOM 0 H LEU A 12 -7.726 -10.328 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.293 -9.999 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.568 -9.496 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.926 -8.487 0.223 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.788 -10.140 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.855 -11.456 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.076 -9.771 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.894 -11.065 -0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.662 -12.560 1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.602 -12.216 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.275 -11.681 0.738 1.00 0.00 H new ATOM 186 N VAL A 13 -10.050 -8.263 -3.346 1.00 0.00 N ATOM 187 CA VAL A 13 -10.138 -7.056 -4.155 1.00 0.00 C ATOM 188 C VAL A 13 -11.469 -6.345 -3.935 1.00 0.00 C ATOM 189 O VAL A 13 -12.231 -6.119 -4.877 1.00 0.00 O ATOM 190 CB VAL A 13 -9.969 -7.381 -5.652 1.00 0.00 C ATOM 191 CG1 VAL A 13 -11.034 -8.366 -6.109 1.00 0.00 C ATOM 192 CG2 VAL A 13 -10.010 -6.110 -6.489 1.00 0.00 C ATOM 0 H VAL A 13 -10.647 -9.027 -3.663 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.329 -6.396 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.993 -7.845 -5.793 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.898 -8.583 -7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.946 -9.289 -5.535 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -12.022 -7.933 -5.951 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.889 -6.364 -7.542 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.968 -5.610 -6.344 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.203 -5.445 -6.181 1.00 0.00 H new ATOM 202 N LEU A 14 -11.742 -5.991 -2.684 1.00 0.00 N ATOM 203 CA LEU A 14 -12.975 -5.304 -2.332 1.00 0.00 C ATOM 204 C LEU A 14 -12.871 -4.686 -0.941 1.00 0.00 C ATOM 205 O LEU A 14 -13.377 -5.239 0.036 1.00 0.00 O ATOM 206 CB LEU A 14 -14.159 -6.274 -2.389 1.00 0.00 C ATOM 207 CG LEU A 14 -15.016 -6.176 -3.653 1.00 0.00 C ATOM 208 CD1 LEU A 14 -15.568 -7.541 -4.031 1.00 0.00 C ATOM 209 CD2 LEU A 14 -16.146 -5.177 -3.454 1.00 0.00 C ATOM 0 H LEU A 14 -11.121 -6.170 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.138 -4.504 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.779 -7.292 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.796 -6.098 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.386 -5.824 -4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -16.175 -7.451 -4.932 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.743 -8.229 -4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.183 -7.923 -3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -16.745 -5.120 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -16.775 -5.500 -2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -15.729 -4.195 -3.232 1.00 0.00 H new ATOM 221 N ASP A 15 -12.207 -3.537 -0.859 1.00 0.00 N ATOM 222 CA ASP A 15 -12.035 -2.844 0.411 1.00 0.00 C ATOM 223 C ASP A 15 -11.434 -1.457 0.196 1.00 0.00 C ATOM 224 O ASP A 15 -10.527 -1.043 0.917 1.00 0.00 O ATOM 225 CB ASP A 15 -11.143 -3.664 1.345 1.00 0.00 C ATOM 226 CG ASP A 15 -11.645 -3.661 2.775 1.00 0.00 C ATOM 227 OD1 ASP A 15 -12.779 -4.131 3.007 1.00 0.00 O ATOM 228 OD2 ASP A 15 -10.907 -3.186 3.663 1.00 0.00 O ATOM 0 H ASP A 15 -11.780 -3.067 -1.657 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.016 -2.726 0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.091 -4.691 0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.129 -3.264 1.318 1.00 0.00 H new ATOM 233 N ASN A 16 -11.948 -0.743 -0.800 1.00 0.00 N ATOM 234 CA ASN A 16 -11.466 0.598 -1.110 1.00 0.00 C ATOM 235 C ASN A 16 -9.992 0.571 -1.502 1.00 0.00 C ATOM 236 O ASN A 16 -9.205 1.407 -1.056 1.00 0.00 O ATOM 237 CB ASN A 16 -11.674 1.527 0.088 1.00 0.00 C ATOM 238 CG ASN A 16 -13.102 2.023 0.195 1.00 0.00 C ATOM 239 OD1 ASN A 16 -13.359 3.226 0.136 1.00 0.00 O ATOM 240 ND2 ASN A 16 -14.040 1.098 0.354 1.00 0.00 N ATOM 0 H ASN A 16 -12.699 -1.071 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.039 0.976 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.406 1.000 1.004 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.001 2.381 0.003 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -15.019 1.373 0.433 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.782 0.112 0.398 1.00 0.00 H new ATOM 247 N LYS A 17 -9.625 -0.392 -2.341 1.00 0.00 N ATOM 248 CA LYS A 17 -8.244 -0.527 -2.795 1.00 0.00 C ATOM 249 C LYS A 17 -7.300 -0.740 -1.614 1.00 0.00 C ATOM 250 O LYS A 17 -6.219 -0.154 -1.556 1.00 0.00 O ATOM 251 CB LYS A 17 -7.829 0.714 -3.595 1.00 0.00 C ATOM 252 CG LYS A 17 -7.628 0.443 -5.077 1.00 0.00 C ATOM 253 CD LYS A 17 -6.588 1.374 -5.679 1.00 0.00 C ATOM 254 CE LYS A 17 -7.236 2.540 -6.410 1.00 0.00 C ATOM 255 NZ LYS A 17 -7.013 3.832 -5.705 1.00 0.00 N ATOM 0 H LYS A 17 -10.264 -1.091 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.178 -1.402 -3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.590 1.485 -3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.904 1.112 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.317 -0.592 -5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.575 0.566 -5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.939 1.754 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.956 0.816 -6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.833 2.604 -7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.307 2.359 -6.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.470 4.601 -6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.420 3.781 -4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.992 4.018 -5.637 1.00 0.00 H new ATOM 269 N ALA A 18 -7.718 -1.583 -0.676 1.00 0.00 N ATOM 270 CA ALA A 18 -6.909 -1.875 0.502 1.00 0.00 C ATOM 271 C ALA A 18 -5.557 -2.461 0.110 1.00 0.00 C ATOM 272 O ALA A 18 -4.543 -1.763 0.113 1.00 0.00 O ATOM 273 CB ALA A 18 -7.652 -2.825 1.429 1.00 0.00 C ATOM 0 H ALA A 18 -8.611 -2.075 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.728 -0.938 1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.037 -3.035 2.304 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.589 -2.366 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.863 -3.756 0.903 1.00 0.00 H new ATOM 279 N ALA A 19 -5.548 -3.747 -0.228 1.00 0.00 N ATOM 280 CA ALA A 19 -4.320 -4.422 -0.622 1.00 0.00 C ATOM 281 C ALA A 19 -3.720 -3.787 -1.870 1.00 0.00 C ATOM 282 O ALA A 19 -2.500 -3.760 -2.038 1.00 0.00 O ATOM 283 CB ALA A 19 -4.582 -5.903 -0.853 1.00 0.00 C ATOM 0 H ALA A 19 -6.378 -4.340 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.600 -4.315 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.655 -6.395 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.956 -6.354 0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.323 -6.022 -1.644 1.00 0.00 H new ATOM 289 N LEU A 20 -4.581 -3.268 -2.741 1.00 0.00 N ATOM 290 CA LEU A 20 -4.126 -2.626 -3.968 1.00 0.00 C ATOM 291 C LEU A 20 -3.078 -1.563 -3.657 1.00 0.00 C ATOM 292 O LEU A 20 -2.171 -1.314 -4.451 1.00 0.00 O ATOM 293 CB LEU A 20 -5.307 -2.000 -4.713 1.00 0.00 C ATOM 294 CG LEU A 20 -5.248 -2.122 -6.236 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.060 -1.351 -6.788 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.177 -3.584 -6.650 1.00 0.00 C ATOM 0 H LEU A 20 -5.594 -3.280 -2.620 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.674 -3.386 -4.606 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.227 -2.466 -4.362 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.364 -0.944 -4.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.159 -1.691 -6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.035 -1.450 -7.873 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.154 -0.298 -6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.138 -1.751 -6.366 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.136 -3.653 -7.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.284 -4.040 -6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.061 -4.108 -6.287 1.00 0.00 H new ATOM 308 N ARG A 21 -3.209 -0.943 -2.488 1.00 0.00 N ATOM 309 CA ARG A 21 -2.276 0.083 -2.061 1.00 0.00 C ATOM 310 C ARG A 21 -1.068 -0.539 -1.379 1.00 0.00 C ATOM 311 O ARG A 21 0.040 -0.007 -1.445 1.00 0.00 O ATOM 312 CB ARG A 21 -2.961 1.076 -1.119 1.00 0.00 C ATOM 313 CG ARG A 21 -3.925 2.017 -1.821 1.00 0.00 C ATOM 314 CD ARG A 21 -4.488 3.053 -0.864 1.00 0.00 C ATOM 315 NE ARG A 21 -5.507 3.887 -1.497 1.00 0.00 N ATOM 316 CZ ARG A 21 -5.237 4.857 -2.366 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.981 5.123 -2.706 1.00 0.00 N ATOM 318 NH2 ARG A 21 -6.225 5.563 -2.898 1.00 0.00 N ATOM 0 H ARG A 21 -3.956 -1.137 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.936 0.620 -2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.502 0.522 -0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.199 1.665 -0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.412 2.519 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.742 1.443 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.918 2.550 0.002 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.679 3.685 -0.497 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.484 3.715 -1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.217 4.582 -2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.780 5.868 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.191 5.362 -2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.019 6.307 -3.564 1.00 0.00 H new ATOM 332 N ASP A 22 -1.287 -1.674 -0.727 1.00 0.00 N ATOM 333 CA ASP A 22 -0.213 -2.372 -0.041 1.00 0.00 C ATOM 334 C ASP A 22 0.755 -2.970 -1.045 1.00 0.00 C ATOM 335 O ASP A 22 1.960 -3.031 -0.804 1.00 0.00 O ATOM 336 CB ASP A 22 -0.772 -3.463 0.874 1.00 0.00 C ATOM 337 CG ASP A 22 0.007 -3.587 2.170 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.202 -3.944 2.112 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.579 -3.326 3.241 1.00 0.00 O ATOM 0 H ASP A 22 -2.198 -2.128 -0.660 1.00 0.00 H new ATOM 0 HA ASP A 22 0.324 -1.651 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.816 -3.244 1.100 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.753 -4.418 0.349 1.00 0.00 H new ATOM 344 N TYR A 23 0.223 -3.383 -2.186 1.00 0.00 N ATOM 345 CA TYR A 23 1.048 -3.947 -3.240 1.00 0.00 C ATOM 346 C TYR A 23 2.064 -2.912 -3.693 1.00 0.00 C ATOM 347 O TYR A 23 3.183 -3.243 -4.084 1.00 0.00 O ATOM 348 CB TYR A 23 0.187 -4.401 -4.421 1.00 0.00 C ATOM 349 CG TYR A 23 0.950 -5.191 -5.461 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.657 -4.547 -6.468 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.962 -6.580 -5.435 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.355 -5.266 -7.422 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.657 -7.306 -6.383 1.00 0.00 C ATOM 354 CZ TYR A 23 2.352 -6.645 -7.373 1.00 0.00 C ATOM 355 OH TYR A 23 3.046 -7.364 -8.320 1.00 0.00 O ATOM 0 H TYR A 23 -0.772 -3.338 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 23 1.570 -4.821 -2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.636 -5.010 -4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.255 -3.525 -4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.662 -3.468 -6.507 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.419 -7.101 -4.661 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.899 -4.751 -8.200 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.656 -8.385 -6.349 1.00 0.00 H new ATOM 0 HH TYR A 23 2.943 -8.322 -8.143 1.00 0.00 H new ATOM 365 N LEU A 24 1.664 -1.651 -3.611 1.00 0.00 N ATOM 366 CA LEU A 24 2.527 -0.547 -3.980 1.00 0.00 C ATOM 367 C LEU A 24 3.506 -0.248 -2.852 1.00 0.00 C ATOM 368 O LEU A 24 4.618 0.223 -3.087 1.00 0.00 O ATOM 369 CB LEU A 24 1.698 0.698 -4.311 1.00 0.00 C ATOM 370 CG LEU A 24 1.746 1.138 -5.774 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.608 0.504 -6.560 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.686 2.654 -5.877 1.00 0.00 C ATOM 0 H LEU A 24 0.738 -1.370 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 24 3.091 -0.829 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.660 0.507 -4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.045 1.523 -3.688 1.00 0.00 H new ATOM 0 HG LEU A 24 2.689 0.801 -6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.658 0.829 -7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.695 -0.582 -6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.346 0.810 -6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.721 2.949 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.759 3.013 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.535 3.088 -5.349 1.00 0.00 H new ATOM 384 N ARG A 25 3.083 -0.535 -1.625 1.00 0.00 N ATOM 385 CA ARG A 25 3.918 -0.308 -0.457 1.00 0.00 C ATOM 386 C ARG A 25 4.971 -1.403 -0.325 1.00 0.00 C ATOM 387 O ARG A 25 6.053 -1.179 0.218 1.00 0.00 O ATOM 388 CB ARG A 25 3.062 -0.249 0.809 1.00 0.00 C ATOM 389 CG ARG A 25 1.951 0.787 0.744 1.00 0.00 C ATOM 390 CD ARG A 25 1.847 1.576 2.041 1.00 0.00 C ATOM 391 NE ARG A 25 0.632 2.386 2.094 1.00 0.00 N ATOM 392 CZ ARG A 25 -0.571 1.901 2.395 1.00 0.00 C ATOM 393 NH1 ARG A 25 -0.725 0.612 2.670 1.00 0.00 N ATOM 394 NH2 ARG A 25 -1.621 2.710 2.423 1.00 0.00 N ATOM 0 H ARG A 25 2.164 -0.926 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 25 4.426 0.648 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.622 -1.230 0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.704 -0.028 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.137 1.470 -0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.002 0.291 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.861 0.888 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.718 2.223 2.143 1.00 0.00 H new ATOM 0 HE ARG A 25 0.710 3.382 1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.081 -0.013 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.649 0.246 2.900 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.506 3.702 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.543 2.341 2.653 1.00 0.00 H new ATOM 408 N GLN A 26 4.642 -2.587 -0.825 1.00 0.00 N ATOM 409 CA GLN A 26 5.547 -3.721 -0.767 1.00 0.00 C ATOM 410 C GLN A 26 6.370 -3.840 -2.048 1.00 0.00 C ATOM 411 O GLN A 26 7.387 -4.531 -2.076 1.00 0.00 O ATOM 412 CB GLN A 26 4.765 -5.014 -0.526 1.00 0.00 C ATOM 413 CG GLN A 26 4.520 -5.313 0.944 1.00 0.00 C ATOM 414 CD GLN A 26 4.131 -6.758 1.187 1.00 0.00 C ATOM 415 OE1 GLN A 26 2.952 -7.110 1.153 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.123 -7.604 1.438 1.00 0.00 N ATOM 0 H GLN A 26 3.749 -2.785 -1.277 1.00 0.00 H new ATOM 0 HA GLN A 26 6.233 -3.557 0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.806 -4.950 -1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.310 -5.846 -0.971 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.421 -5.082 1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.731 -4.660 1.317 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.086 -7.269 1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.922 -8.589 1.612 1.00 0.00 H new ATOM 425 N ILE A 27 5.927 -3.164 -3.106 1.00 0.00 N ATOM 426 CA ILE A 27 6.635 -3.201 -4.382 1.00 0.00 C ATOM 427 C ILE A 27 8.123 -2.932 -4.186 1.00 0.00 C ATOM 428 O ILE A 27 8.972 -3.619 -4.754 1.00 0.00 O ATOM 429 CB ILE A 27 6.033 -2.181 -5.383 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.987 -2.783 -6.789 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.806 -0.865 -5.390 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.679 -2.537 -7.508 1.00 0.00 C ATOM 0 H ILE A 27 5.086 -2.587 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 27 6.515 -4.201 -4.798 1.00 0.00 H new ATOM 0 HB ILE A 27 5.017 -1.959 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.802 -2.366 -7.381 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.159 -3.857 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.351 -0.179 -6.105 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.779 -0.422 -4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.841 -1.053 -5.676 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.717 -2.991 -8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.862 -2.978 -6.938 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.515 -1.464 -7.607 1.00 0.00 H new ATOM 444 N ASN A 28 8.425 -1.930 -3.369 1.00 0.00 N ATOM 445 CA ASN A 28 9.802 -1.567 -3.085 1.00 0.00 C ATOM 446 C ASN A 28 10.421 -2.531 -2.081 1.00 0.00 C ATOM 447 O ASN A 28 11.635 -2.731 -2.071 1.00 0.00 O ATOM 448 CB ASN A 28 9.884 -0.132 -2.563 1.00 0.00 C ATOM 449 CG ASN A 28 10.957 0.678 -3.264 1.00 0.00 C ATOM 450 OD1 ASN A 28 12.070 0.199 -3.483 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.627 1.913 -3.622 1.00 0.00 N ATOM 0 H ASN A 28 7.731 -1.355 -2.892 1.00 0.00 H new ATOM 0 HA ASN A 28 10.366 -1.631 -4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.919 0.356 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.087 -0.149 -1.492 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.308 2.505 -4.098 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.693 2.270 -3.421 1.00 0.00 H new ATOM 458 N GLU A 29 9.583 -3.143 -1.246 1.00 0.00 N ATOM 459 CA GLU A 29 10.066 -4.095 -0.263 1.00 0.00 C ATOM 460 C GLU A 29 10.059 -5.504 -0.836 1.00 0.00 C ATOM 461 O GLU A 29 9.955 -6.492 -0.109 1.00 0.00 O ATOM 462 CB GLU A 29 9.233 -4.030 1.017 1.00 0.00 C ATOM 463 CG GLU A 29 9.783 -3.065 2.054 1.00 0.00 C ATOM 464 CD GLU A 29 9.368 -3.425 3.467 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.168 -3.693 3.682 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.244 -3.440 4.357 1.00 0.00 O ATOM 0 H GLU A 29 8.574 -2.994 -1.235 1.00 0.00 H new ATOM 0 HA GLU A 29 11.093 -3.830 -0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.215 -3.735 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.177 -5.027 1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.871 -3.052 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.439 -2.057 1.824 1.00 0.00 H new ATOM 473 N TYR A 30 10.190 -5.575 -2.151 1.00 0.00 N ATOM 474 CA TYR A 30 10.225 -6.831 -2.867 1.00 0.00 C ATOM 475 C TYR A 30 11.492 -6.905 -3.707 1.00 0.00 C ATOM 476 O TYR A 30 12.081 -7.973 -3.878 1.00 0.00 O ATOM 477 CB TYR A 30 8.986 -6.984 -3.752 1.00 0.00 C ATOM 478 CG TYR A 30 8.018 -8.038 -3.261 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.387 -9.376 -3.211 1.00 0.00 C ATOM 480 CD2 TYR A 30 6.738 -7.694 -2.848 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.505 -10.343 -2.763 1.00 0.00 C ATOM 482 CE2 TYR A 30 5.852 -8.654 -2.397 1.00 0.00 C ATOM 483 CZ TYR A 30 6.240 -9.977 -2.358 1.00 0.00 C ATOM 484 OH TYR A 30 5.360 -10.935 -1.911 1.00 0.00 O ATOM 0 H TYR A 30 10.275 -4.755 -2.751 1.00 0.00 H new ATOM 0 HA TYR A 30 10.227 -7.648 -2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.469 -6.026 -3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.302 -7.236 -4.764 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.378 -9.666 -3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.430 -6.659 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.807 -11.380 -2.731 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.861 -8.370 -2.077 1.00 0.00 H new ATOM 0 HH TYR A 30 4.512 -10.510 -1.663 1.00 0.00 H new ATOM 494 N PHE A 31 11.910 -5.751 -4.213 1.00 0.00 N ATOM 495 CA PHE A 31 13.111 -5.659 -5.021 1.00 0.00 C ATOM 496 C PHE A 31 14.336 -5.413 -4.142 1.00 0.00 C ATOM 497 O PHE A 31 15.470 -5.615 -4.576 1.00 0.00 O ATOM 498 CB PHE A 31 12.973 -4.540 -6.055 1.00 0.00 C ATOM 499 CG PHE A 31 12.481 -5.017 -7.392 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.191 -5.502 -7.538 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.309 -4.978 -8.502 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.737 -5.942 -8.767 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.860 -5.416 -9.734 1.00 0.00 C ATOM 504 CZ PHE A 31 11.572 -5.899 -9.866 1.00 0.00 C ATOM 0 H PHE A 31 11.428 -4.863 -4.074 1.00 0.00 H new ATOM 0 HA PHE A 31 13.244 -6.607 -5.543 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.286 -3.785 -5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.940 -4.055 -6.185 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.533 -5.537 -6.682 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.316 -4.601 -8.404 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.730 -6.319 -8.868 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.515 -5.381 -10.592 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.219 -6.242 -10.827 1.00 0.00 H new ATOM 514 N ALA A 32 14.106 -4.975 -2.905 1.00 0.00 N ATOM 515 CA ALA A 32 15.197 -4.706 -1.978 1.00 0.00 C ATOM 516 C ALA A 32 16.000 -5.972 -1.694 1.00 0.00 C ATOM 517 O ALA A 32 17.228 -5.964 -1.745 1.00 0.00 O ATOM 518 CB ALA A 32 14.658 -4.119 -0.683 1.00 0.00 C ATOM 0 H ALA A 32 13.176 -4.800 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 32 15.864 -3.980 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.485 -3.923 -0.000 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.135 -3.187 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.967 -4.826 -0.223 1.00 0.00 H new ATOM 524 N ILE A 33 15.295 -7.057 -1.391 1.00 0.00 N ATOM 525 CA ILE A 33 15.936 -8.327 -1.095 1.00 0.00 C ATOM 526 C ILE A 33 16.186 -9.133 -2.367 1.00 0.00 C ATOM 527 O ILE A 33 17.327 -9.451 -2.699 1.00 0.00 O ATOM 528 CB ILE A 33 15.089 -9.173 -0.124 1.00 0.00 C ATOM 529 CG1 ILE A 33 14.684 -8.341 1.096 1.00 0.00 C ATOM 530 CG2 ILE A 33 15.855 -10.415 0.307 1.00 0.00 C ATOM 531 CD1 ILE A 33 13.226 -8.489 1.471 1.00 0.00 C ATOM 0 H ILE A 33 14.276 -7.079 -1.345 1.00 0.00 H new ATOM 0 HA ILE A 33 16.891 -8.093 -0.625 1.00 0.00 H new ATOM 0 HB ILE A 33 14.183 -9.490 -0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.301 -8.633 1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.894 -7.290 0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.242 -11.001 0.992 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.095 -11.017 -0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.777 -10.119 0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.010 -7.872 2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.601 -8.169 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 33 13.014 -9.533 1.704 1.00 0.00 H new ATOM 543 N ILE A 34 15.107 -9.465 -3.072 1.00 0.00 N ATOM 544 CA ILE A 34 15.205 -10.239 -4.304 1.00 0.00 C ATOM 545 C ILE A 34 15.972 -9.482 -5.385 1.00 0.00 C ATOM 546 O ILE A 34 16.439 -10.077 -6.356 1.00 0.00 O ATOM 547 CB ILE A 34 13.811 -10.614 -4.844 1.00 0.00 C ATOM 548 CG1 ILE A 34 12.980 -11.289 -3.750 1.00 0.00 C ATOM 549 CG2 ILE A 34 13.937 -11.525 -6.056 1.00 0.00 C ATOM 550 CD1 ILE A 34 11.496 -11.009 -3.859 1.00 0.00 C ATOM 0 H ILE A 34 14.155 -9.209 -2.810 1.00 0.00 H new ATOM 0 HA ILE A 34 15.750 -11.150 -4.056 1.00 0.00 H new ATOM 0 HB ILE A 34 13.302 -9.701 -5.152 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.143 -12.366 -3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.335 -10.952 -2.776 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.943 -11.780 -6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 34 14.494 -11.012 -6.840 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.464 -12.436 -5.773 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.969 -11.519 -3.052 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.322 -9.936 -3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.127 -11.371 -4.819 1.00 0.00 H new ATOM 562 N GLY A 35 16.097 -8.170 -5.217 1.00 0.00 N ATOM 563 CA GLY A 35 16.805 -7.362 -6.192 1.00 0.00 C ATOM 564 C GLY A 35 18.083 -6.764 -5.639 1.00 0.00 C ATOM 565 O GLY A 35 18.412 -5.612 -5.924 1.00 0.00 O ATOM 0 H GLY A 35 15.721 -7.652 -4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.042 -7.975 -7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 35 16.152 -6.560 -6.536 1.00 0.00 H new ATOM 569 N ARG A 36 18.808 -7.547 -4.845 1.00 0.00 N ATOM 570 CA ARG A 36 20.059 -7.087 -4.253 1.00 0.00 C ATOM 571 C ARG A 36 20.693 -8.183 -3.399 1.00 0.00 C ATOM 572 O ARG A 36 20.000 -9.058 -2.882 1.00 0.00 O ATOM 573 CB ARG A 36 19.816 -5.833 -3.406 1.00 0.00 C ATOM 574 CG ARG A 36 20.469 -4.582 -3.971 1.00 0.00 C ATOM 575 CD ARG A 36 20.514 -3.464 -2.943 1.00 0.00 C ATOM 576 NE ARG A 36 21.680 -2.602 -3.121 1.00 0.00 N ATOM 577 CZ ARG A 36 22.910 -2.928 -2.730 1.00 0.00 C ATOM 578 NH1 ARG A 36 23.139 -4.095 -2.140 1.00 0.00 N ATOM 579 NH2 ARG A 36 23.913 -2.086 -2.932 1.00 0.00 N ATOM 0 H ARG A 36 18.550 -8.502 -4.597 1.00 0.00 H new ATOM 0 HA ARG A 36 20.747 -6.841 -5.061 1.00 0.00 H new ATOM 0 HB2 ARG A 36 18.742 -5.665 -3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 36 20.193 -6.006 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 36 21.481 -4.816 -4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 36 19.917 -4.248 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 36 19.606 -2.866 -3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 36 20.530 -3.893 -1.941 1.00 0.00 H new ATOM 0 HE ARG A 36 21.544 -1.697 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.370 -4.747 -1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 36 24.084 -4.339 -1.843 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.742 -1.189 -3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 36 24.856 -2.335 -2.633 1.00 0.00 H new ATOM 593 N PRO A 37 22.028 -8.146 -3.239 1.00 0.00 N ATOM 594 CA PRO A 37 22.754 -9.141 -2.442 1.00 0.00 C ATOM 595 C PRO A 37 22.175 -9.295 -1.041 1.00 0.00 C ATOM 596 O PRO A 37 21.161 -8.684 -0.706 1.00 0.00 O ATOM 597 CB PRO A 37 24.174 -8.574 -2.376 1.00 0.00 C ATOM 598 CG PRO A 37 24.298 -7.714 -3.584 1.00 0.00 C ATOM 599 CD PRO A 37 22.931 -7.135 -3.821 1.00 0.00 C ATOM 0 HA PRO A 37 22.698 -10.136 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 37 24.328 -7.998 -1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 37 24.918 -9.370 -2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 37 25.034 -6.926 -3.428 1.00 0.00 H new ATOM 0 HG3 PRO A 37 24.630 -8.295 -4.444 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.815 -6.166 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 37 22.736 -6.985 -4.883 1.00 0.00 H new ATOM 607 N ARG A 38 22.829 -10.114 -0.223 1.00 0.00 N ATOM 608 CA ARG A 38 22.380 -10.347 1.145 1.00 0.00 C ATOM 609 C ARG A 38 23.346 -11.270 1.883 1.00 0.00 C ATOM 610 O ARG A 38 23.386 -12.474 1.630 1.00 0.00 O ATOM 611 CB ARG A 38 20.975 -10.953 1.146 1.00 0.00 C ATOM 612 CG ARG A 38 20.136 -10.542 2.345 1.00 0.00 C ATOM 613 CD ARG A 38 18.665 -10.417 1.978 1.00 0.00 C ATOM 614 NE ARG A 38 17.808 -10.371 3.161 1.00 0.00 N ATOM 615 CZ ARG A 38 17.690 -9.305 3.948 1.00 0.00 C ATOM 616 NH1 ARG A 38 18.371 -8.197 3.683 1.00 0.00 N ATOM 617 NH2 ARG A 38 16.889 -9.346 5.005 1.00 0.00 N ATOM 0 H ARG A 38 23.671 -10.627 -0.484 1.00 0.00 H new ATOM 0 HA ARG A 38 22.354 -9.388 1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 38 20.459 -10.655 0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 38 21.057 -12.040 1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 38 20.252 -11.277 3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 38 20.497 -9.590 2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 38 18.514 -9.514 1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 38 18.374 -11.261 1.352 1.00 0.00 H new ATOM 0 HE ARG A 38 17.269 -11.204 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 38 18.989 -8.160 2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 38 18.276 -7.383 4.290 1.00 0.00 H new ATOM 0 HH21 ARG A 38 16.364 -10.195 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.799 -8.529 5.608 1.00 0.00 H new ATOM 631 N PHE A 39 24.121 -10.695 2.796 1.00 0.00 N ATOM 632 CA PHE A 39 25.089 -11.464 3.573 1.00 0.00 C ATOM 633 C PHE A 39 25.797 -10.576 4.589 1.00 0.00 C ATOM 634 O PHE A 39 26.117 -9.421 4.304 1.00 0.00 O ATOM 635 CB PHE A 39 26.115 -12.119 2.647 1.00 0.00 C ATOM 636 CG PHE A 39 26.623 -11.206 1.569 1.00 0.00 C ATOM 637 CD1 PHE A 39 27.474 -10.157 1.874 1.00 0.00 C ATOM 638 CD2 PHE A 39 26.249 -11.398 0.247 1.00 0.00 C ATOM 639 CE1 PHE A 39 27.942 -9.314 0.883 1.00 0.00 C ATOM 640 CE2 PHE A 39 26.714 -10.559 -0.748 1.00 0.00 C ATOM 641 CZ PHE A 39 27.562 -9.516 -0.430 1.00 0.00 C ATOM 0 H PHE A 39 24.099 -9.699 3.017 1.00 0.00 H new ATOM 0 HA PHE A 39 24.549 -12.243 4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 39 26.958 -12.468 3.243 1.00 0.00 H new ATOM 0 HB3 PHE A 39 25.666 -12.998 2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 39 27.776 -9.995 2.898 1.00 0.00 H new ATOM 0 HD2 PHE A 39 25.587 -12.212 -0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 39 28.604 -8.499 1.135 1.00 0.00 H new ATOM 0 HE2 PHE A 39 26.415 -10.719 -1.773 1.00 0.00 H new ATOM 0 HZ PHE A 39 27.927 -8.860 -1.206 1.00 0.00 H new HETATM 651 N NH2 A 40 26.044 -11.115 5.778 1.00 0.00 N TER 654 NH2 A 40