USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= -0.021 (180deg=-0.149) USER MOD Single : A 9 LYS NZ :NH3+ 156:sc= -0.704 (180deg=-1.75!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -45:sc= -2.13! USER MOD Single : A 17 ASN : amide:sc= -13.1! C(o=-13!,f=-26!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -4.31! (180deg=-4.37!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.67 F(o=-2.7,f=-1.7) USER MOD Single : A 30 LYS NZ :NH3+ -113:sc= -1.44 (180deg=-4.49!) USER MOD Single : A 31 SER OG : rot -128:sc= -1.23! USER MOD Single : A 36 SER OG : rot -170:sc= -0.0255 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.972 -2.809 -6.774 1.00 0.00 N ATOM 2 CA GLU A 1 -8.761 -2.947 -7.623 1.00 0.00 C ATOM 3 C GLU A 1 -7.905 -4.125 -7.169 1.00 0.00 C ATOM 4 O GLU A 1 -7.678 -4.315 -5.974 1.00 0.00 O ATOM 5 CB GLU A 1 -7.959 -1.647 -7.546 1.00 0.00 C ATOM 6 CG GLU A 1 -7.082 -1.402 -8.762 1.00 0.00 C ATOM 7 CD GLU A 1 -7.277 -0.021 -9.353 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.386 0.259 -9.858 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.321 0.783 -9.313 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.537 -2.001 -7.104 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.541 -3.677 -6.837 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.687 -2.652 -5.786 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.064 -3.138 -8.653 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.648 -0.811 -7.431 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.332 -1.669 -6.654 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.036 -1.529 -8.482 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.302 -2.152 -9.521 1.00 0.00 H new ATOM 18 N LEU A 2 -7.438 -4.917 -8.129 1.00 0.00 N ATOM 19 CA LEU A 2 -6.612 -6.080 -7.824 1.00 0.00 C ATOM 20 C LEU A 2 -5.205 -5.666 -7.414 1.00 0.00 C ATOM 21 O LEU A 2 -4.661 -6.173 -6.433 1.00 0.00 O ATOM 22 CB LEU A 2 -6.558 -7.028 -9.026 1.00 0.00 C ATOM 23 CG LEU A 2 -5.592 -8.205 -8.884 1.00 0.00 C ATOM 24 CD1 LEU A 2 -6.340 -9.525 -8.990 1.00 0.00 C ATOM 25 CD2 LEU A 2 -4.498 -8.126 -9.939 1.00 0.00 C ATOM 0 H LEU A 2 -7.617 -4.775 -9.123 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.068 -6.603 -6.983 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.559 -7.420 -9.205 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.278 -6.454 -9.909 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.127 -8.152 -7.900 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.637 -10.351 -8.887 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.088 -9.584 -8.199 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.833 -9.587 -9.960 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.819 -8.971 -9.823 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.947 -8.154 -10.932 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.943 -7.196 -9.818 1.00 0.00 H new ATOM 37 N PRO A 3 -4.595 -4.738 -8.161 1.00 0.00 N ATOM 38 CA PRO A 3 -3.248 -4.257 -7.881 1.00 0.00 C ATOM 39 C PRO A 3 -3.236 -3.080 -6.909 1.00 0.00 C ATOM 40 O PRO A 3 -3.677 -1.983 -7.246 1.00 0.00 O ATOM 41 CB PRO A 3 -2.784 -3.814 -9.260 1.00 0.00 C ATOM 42 CG PRO A 3 -4.017 -3.274 -9.900 1.00 0.00 C ATOM 43 CD PRO A 3 -5.168 -4.085 -9.354 1.00 0.00 C ATOM 0 HA PRO A 3 -2.619 -5.010 -7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.004 -3.056 -9.194 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.371 -4.647 -9.829 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.143 -2.216 -9.670 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.961 -3.360 -10.985 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.018 -3.453 -9.096 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.524 -4.816 -10.080 1.00 0.00 H new ATOM 51 N LYS A 4 -2.738 -3.317 -5.699 1.00 0.00 N ATOM 52 CA LYS A 4 -2.677 -2.277 -4.679 1.00 0.00 C ATOM 53 C LYS A 4 -1.751 -1.137 -5.086 1.00 0.00 C ATOM 54 O LYS A 4 -0.530 -1.248 -4.975 1.00 0.00 O ATOM 55 CB LYS A 4 -2.195 -2.873 -3.361 1.00 0.00 C ATOM 56 CG LYS A 4 -3.223 -3.763 -2.694 1.00 0.00 C ATOM 57 CD LYS A 4 -3.344 -5.109 -3.392 1.00 0.00 C ATOM 58 CE LYS A 4 -2.003 -5.820 -3.478 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.386 -6.009 -2.137 1.00 0.00 N ATOM 0 H LYS A 4 -2.371 -4.221 -5.401 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.682 -1.871 -4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.288 -3.450 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.929 -2.064 -2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.947 -3.918 -1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.192 -3.264 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.054 -5.736 -2.853 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.744 -4.964 -4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.137 -6.791 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.327 -5.244 -4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.544 -6.613 -2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.110 -5.085 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.072 -6.461 -1.500 1.00 0.00 H new ATOM 73 N LEU A 5 -2.337 -0.034 -5.541 1.00 0.00 N ATOM 74 CA LEU A 5 -1.558 1.126 -5.941 1.00 0.00 C ATOM 75 C LEU A 5 -2.324 2.438 -5.731 1.00 0.00 C ATOM 76 O LEU A 5 -2.203 3.353 -6.545 1.00 0.00 O ATOM 77 CB LEU A 5 -1.140 1.001 -7.407 1.00 0.00 C ATOM 78 CG LEU A 5 -2.218 0.457 -8.346 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.941 1.597 -9.044 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.610 -0.495 -9.364 1.00 0.00 C ATOM 0 H LEU A 5 -3.346 0.078 -5.641 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.672 1.154 -5.306 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.830 1.983 -7.765 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.267 0.350 -7.465 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.944 -0.097 -7.751 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.704 1.191 -9.708 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.412 2.239 -8.300 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.226 2.179 -9.626 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.393 -0.871 -10.023 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.861 0.033 -9.955 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.140 -1.330 -8.845 1.00 0.00 H new ATOM 92 N PRO A 6 -3.110 2.578 -4.635 1.00 0.00 N ATOM 93 CA PRO A 6 -3.845 3.803 -4.364 1.00 0.00 C ATOM 94 C PRO A 6 -3.047 4.748 -3.475 1.00 0.00 C ATOM 95 O PRO A 6 -1.846 4.561 -3.280 1.00 0.00 O ATOM 96 CB PRO A 6 -5.072 3.285 -3.627 1.00 0.00 C ATOM 97 CG PRO A 6 -4.575 2.110 -2.848 1.00 0.00 C ATOM 98 CD PRO A 6 -3.341 1.591 -3.560 1.00 0.00 C ATOM 0 HA PRO A 6 -4.073 4.376 -5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.491 4.047 -2.970 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.859 2.995 -4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.336 2.400 -1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.340 1.336 -2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.487 1.528 -2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.503 0.591 -3.963 1.00 0.00 H new ATOM 106 N ASP A 7 -3.715 5.758 -2.932 1.00 0.00 N ATOM 107 CA ASP A 7 -3.054 6.719 -2.061 1.00 0.00 C ATOM 108 C ASP A 7 -4.031 7.789 -1.587 1.00 0.00 C ATOM 109 O ASP A 7 -4.028 8.174 -0.417 1.00 0.00 O ATOM 110 CB ASP A 7 -1.872 7.362 -2.788 1.00 0.00 C ATOM 111 CG ASP A 7 -2.316 8.363 -3.837 1.00 0.00 C ATOM 112 OD1 ASP A 7 -2.523 9.543 -3.480 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.459 7.968 -5.012 1.00 0.00 O ATOM 0 H ASP A 7 -4.709 5.932 -3.079 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.684 6.188 -1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.230 7.861 -2.062 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.273 6.584 -3.262 1.00 0.00 H new ATOM 118 N ASP A 8 -4.866 8.262 -2.503 1.00 0.00 N ATOM 119 CA ASP A 8 -5.853 9.287 -2.186 1.00 0.00 C ATOM 120 C ASP A 8 -7.253 8.833 -2.585 1.00 0.00 C ATOM 121 O ASP A 8 -8.016 9.592 -3.183 1.00 0.00 O ATOM 122 CB ASP A 8 -5.507 10.598 -2.897 1.00 0.00 C ATOM 123 CG ASP A 8 -5.510 10.458 -4.407 1.00 0.00 C ATOM 124 OD1 ASP A 8 -4.648 9.726 -4.937 1.00 0.00 O ATOM 125 OD2 ASP A 8 -6.375 11.080 -5.060 1.00 0.00 O ATOM 0 H ASP A 8 -4.880 7.951 -3.474 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.836 9.452 -1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.223 11.366 -2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.525 10.937 -2.569 1.00 0.00 H new ATOM 130 N LYS A 9 -7.584 7.588 -2.252 1.00 0.00 N ATOM 131 CA LYS A 9 -8.893 7.037 -2.580 1.00 0.00 C ATOM 132 C LYS A 9 -9.485 6.289 -1.392 1.00 0.00 C ATOM 133 O LYS A 9 -10.524 6.673 -0.856 1.00 0.00 O ATOM 134 CB LYS A 9 -8.792 6.098 -3.785 1.00 0.00 C ATOM 135 CG LYS A 9 -7.436 6.125 -4.471 1.00 0.00 C ATOM 136 CD LYS A 9 -7.329 7.284 -5.448 1.00 0.00 C ATOM 137 CE LYS A 9 -6.386 6.962 -6.596 1.00 0.00 C ATOM 138 NZ LYS A 9 -6.510 5.546 -7.038 1.00 0.00 N ATOM 0 H LYS A 9 -6.966 6.945 -1.757 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.552 7.869 -2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.004 5.080 -3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.561 6.367 -4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.649 6.206 -3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.276 5.186 -5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.317 7.520 -5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.975 8.172 -4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.598 7.624 -7.436 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.359 7.157 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.192 5.461 -8.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.922 4.940 -6.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.503 5.246 -6.968 1.00 0.00 H new ATOM 152 N VAL A 10 -8.818 5.215 -0.992 1.00 0.00 N ATOM 153 CA VAL A 10 -9.276 4.402 0.124 1.00 0.00 C ATOM 154 C VAL A 10 -8.142 4.106 1.101 1.00 0.00 C ATOM 155 O VAL A 10 -8.351 4.052 2.313 1.00 0.00 O ATOM 156 CB VAL A 10 -9.867 3.073 -0.372 1.00 0.00 C ATOM 157 CG1 VAL A 10 -10.252 2.192 0.801 1.00 0.00 C ATOM 158 CG2 VAL A 10 -11.062 3.324 -1.279 1.00 0.00 C ATOM 0 H VAL A 10 -7.955 4.887 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.047 4.975 0.639 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.106 2.551 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.669 1.255 0.431 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.369 1.983 1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.996 2.704 1.412 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.467 2.371 -1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.829 3.868 -0.728 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.748 3.914 -2.140 1.00 0.00 H new ATOM 168 N LEU A 11 -6.944 3.908 0.564 1.00 0.00 N ATOM 169 CA LEU A 11 -5.775 3.612 1.381 1.00 0.00 C ATOM 170 C LEU A 11 -6.132 2.702 2.552 1.00 0.00 C ATOM 171 O LEU A 11 -5.731 2.952 3.689 1.00 0.00 O ATOM 172 CB LEU A 11 -5.139 4.905 1.897 1.00 0.00 C ATOM 173 CG LEU A 11 -6.104 6.076 2.084 1.00 0.00 C ATOM 174 CD1 LEU A 11 -5.562 7.049 3.120 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.344 6.785 0.760 1.00 0.00 C ATOM 0 H LEU A 11 -6.757 3.947 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.056 3.089 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.656 4.697 2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.356 5.208 1.202 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.057 5.686 2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.260 7.877 3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.439 6.535 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.597 7.434 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.033 7.616 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.398 7.164 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.773 6.084 0.044 1.00 0.00 H new ATOM 187 N ILE A 12 -6.885 1.642 2.269 1.00 0.00 N ATOM 188 CA ILE A 12 -7.285 0.696 3.308 1.00 0.00 C ATOM 189 C ILE A 12 -6.097 -0.112 3.806 1.00 0.00 C ATOM 190 O ILE A 12 -5.534 -0.923 3.070 1.00 0.00 O ATOM 191 CB ILE A 12 -8.364 -0.307 2.836 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.274 -0.573 1.334 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.749 0.181 3.212 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.338 -2.044 0.986 1.00 0.00 C ATOM 0 H ILE A 12 -7.229 1.417 1.335 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.699 1.312 4.106 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.177 -1.252 3.346 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.087 -0.051 0.829 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.342 -0.156 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.493 -0.539 2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.816 0.287 4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.935 1.146 2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.269 -2.165 -0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.510 -2.567 1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.282 -2.461 1.338 1.00 0.00 H new ATOM 206 N ARG A 13 -5.737 0.089 5.066 1.00 0.00 N ATOM 207 CA ARG A 13 -4.635 -0.650 5.661 1.00 0.00 C ATOM 208 C ARG A 13 -4.964 -2.136 5.669 1.00 0.00 C ATOM 209 O ARG A 13 -4.075 -2.981 5.775 1.00 0.00 O ATOM 210 CB ARG A 13 -4.376 -0.170 7.087 1.00 0.00 C ATOM 211 CG ARG A 13 -2.919 0.171 7.356 1.00 0.00 C ATOM 212 CD ARG A 13 -2.726 1.664 7.568 1.00 0.00 C ATOM 213 NE ARG A 13 -2.678 2.014 8.984 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.218 3.175 9.436 1.00 0.00 C ATOM 215 NH1 ARG A 13 -1.785 4.093 8.584 1.00 0.00 N ATOM 216 NH2 ARG A 13 -2.194 3.419 10.740 1.00 0.00 N ATOM 0 H ARG A 13 -6.190 0.754 5.692 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.736 -0.478 5.069 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.989 0.710 7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.695 -0.943 7.786 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.574 -0.370 8.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.306 -0.161 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.802 1.982 7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.540 2.207 7.088 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.016 1.331 9.662 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.805 3.908 7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.432 4.985 8.931 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.529 2.714 11.397 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.840 4.311 11.085 1.00 0.00 H new ATOM 230 N SER A 14 -6.260 -2.428 5.555 1.00 0.00 N ATOM 231 CA SER A 14 -6.765 -3.799 5.541 1.00 0.00 C ATOM 232 C SER A 14 -5.699 -4.785 5.097 1.00 0.00 C ATOM 233 O SER A 14 -5.005 -5.380 5.920 1.00 0.00 O ATOM 234 CB SER A 14 -7.978 -3.899 4.614 1.00 0.00 C ATOM 235 OG SER A 14 -9.169 -3.531 5.286 1.00 0.00 O ATOM 0 H SER A 14 -6.989 -1.719 5.470 1.00 0.00 H new ATOM 0 HA SER A 14 -7.057 -4.055 6.559 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.831 -3.253 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.069 -4.918 4.239 1.00 0.00 H new ATOM 0 HG SER A 14 -9.928 -3.602 4.670 1.00 0.00 H new ATOM 241 N ARG A 15 -5.578 -4.952 3.792 1.00 0.00 N ATOM 242 CA ARG A 15 -4.593 -5.870 3.235 1.00 0.00 C ATOM 243 C ARG A 15 -4.612 -5.807 1.723 1.00 0.00 C ATOM 244 O ARG A 15 -4.414 -6.811 1.038 1.00 0.00 O ATOM 245 CB ARG A 15 -4.864 -7.300 3.706 1.00 0.00 C ATOM 246 CG ARG A 15 -6.309 -7.735 3.521 1.00 0.00 C ATOM 247 CD ARG A 15 -6.402 -9.156 2.989 1.00 0.00 C ATOM 248 NE ARG A 15 -7.378 -9.272 1.909 1.00 0.00 N ATOM 249 CZ ARG A 15 -7.077 -9.146 0.620 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.831 -8.886 0.245 1.00 0.00 N ATOM 251 NH2 ARG A 15 -8.025 -9.276 -0.297 1.00 0.00 N ATOM 0 H ARG A 15 -6.146 -4.467 3.098 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.606 -5.570 3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.214 -7.984 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.600 -7.383 4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.835 -7.667 4.473 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.809 -7.054 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.423 -9.473 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.677 -9.830 3.800 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.349 -9.461 2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.098 -8.782 0.947 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.606 -8.790 -0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.985 -9.473 -0.014 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.795 -9.179 -1.286 1.00 0.00 H new ATOM 265 N SER A 16 -4.860 -4.616 1.213 1.00 0.00 N ATOM 266 CA SER A 16 -4.917 -4.405 -0.225 1.00 0.00 C ATOM 267 C SER A 16 -4.920 -2.921 -0.571 1.00 0.00 C ATOM 268 O SER A 16 -5.791 -2.456 -1.307 1.00 0.00 O ATOM 269 CB SER A 16 -6.168 -5.072 -0.799 1.00 0.00 C ATOM 270 OG SER A 16 -6.461 -6.276 -0.112 1.00 0.00 O ATOM 0 H SER A 16 -5.026 -3.778 1.771 1.00 0.00 H new ATOM 0 HA SER A 16 -4.026 -4.853 -0.666 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.015 -4.390 -0.723 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.020 -5.280 -1.859 1.00 0.00 H new ATOM 0 HG SER A 16 -5.638 -6.795 0.004 1.00 0.00 H new ATOM 276 N ASN A 17 -3.951 -2.175 -0.049 1.00 0.00 N ATOM 277 CA ASN A 17 -3.882 -0.750 -0.332 1.00 0.00 C ATOM 278 C ASN A 17 -2.573 -0.123 0.135 1.00 0.00 C ATOM 279 O ASN A 17 -1.863 -0.675 0.974 1.00 0.00 O ATOM 280 CB ASN A 17 -5.049 -0.040 0.337 1.00 0.00 C ATOM 281 CG ASN A 17 -5.935 0.679 -0.661 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.082 1.900 -0.614 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.534 -0.079 -1.571 1.00 0.00 N ATOM 0 H ASN A 17 -3.215 -2.528 0.562 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.932 -0.633 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.644 -0.766 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.667 0.678 1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.144 0.347 -2.268 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.384 -1.088 -1.573 1.00 0.00 H new ATOM 290 N CYS A 18 -2.286 1.054 -0.414 1.00 0.00 N ATOM 291 CA CYS A 18 -1.089 1.810 -0.072 1.00 0.00 C ATOM 292 C CYS A 18 -1.482 3.254 0.251 1.00 0.00 C ATOM 293 O CYS A 18 -2.104 3.935 -0.564 1.00 0.00 O ATOM 294 CB CYS A 18 -0.080 1.760 -1.228 1.00 0.00 C ATOM 295 SG CYS A 18 -0.377 0.411 -2.418 1.00 0.00 S ATOM 0 H CYS A 18 -2.878 1.509 -1.109 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.614 1.368 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.106 2.711 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.923 1.652 -0.816 1.00 0.00 H new ATOM 300 N PRO A 19 -1.150 3.725 1.463 1.00 0.00 N ATOM 301 CA PRO A 19 -1.492 5.078 1.923 1.00 0.00 C ATOM 302 C PRO A 19 -0.982 6.178 0.999 1.00 0.00 C ATOM 303 O PRO A 19 -0.346 5.910 -0.017 1.00 0.00 O ATOM 304 CB PRO A 19 -0.808 5.175 3.290 1.00 0.00 C ATOM 305 CG PRO A 19 -0.677 3.764 3.742 1.00 0.00 C ATOM 306 CD PRO A 19 -0.432 2.965 2.495 1.00 0.00 C ATOM 0 HA PRO A 19 -2.572 5.223 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.166 5.659 3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.402 5.763 3.990 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.146 3.653 4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.581 3.429 4.251 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.632 2.886 2.270 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.815 1.949 2.586 1.00 0.00 H new ATOM 314 N LYS A 20 -1.266 7.421 1.372 1.00 0.00 N ATOM 315 CA LYS A 20 -0.837 8.579 0.597 1.00 0.00 C ATOM 316 C LYS A 20 0.673 8.555 0.398 1.00 0.00 C ATOM 317 O LYS A 20 1.415 8.251 1.332 1.00 0.00 O ATOM 318 CB LYS A 20 -1.233 9.857 1.327 1.00 0.00 C ATOM 319 CG LYS A 20 -0.694 9.909 2.742 1.00 0.00 C ATOM 320 CD LYS A 20 -1.320 11.043 3.539 1.00 0.00 C ATOM 321 CE LYS A 20 -0.441 11.455 4.708 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.128 11.261 6.015 1.00 0.00 N ATOM 0 H LYS A 20 -1.795 7.653 2.212 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.322 8.547 -0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.865 10.719 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.320 9.935 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.891 8.961 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.388 10.037 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.484 11.900 2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.297 10.733 3.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.480 10.873 4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.158 12.502 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.495 11.554 6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.994 11.836 6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.375 10.258 6.132 1.00 0.00 H new ATOM 336 N GLY A 21 1.123 8.871 -0.817 1.00 0.00 N ATOM 337 CA GLY A 21 2.550 8.869 -1.105 1.00 0.00 C ATOM 338 C GLY A 21 3.269 7.800 -0.311 1.00 0.00 C ATOM 339 O GLY A 21 3.822 8.075 0.754 1.00 0.00 O ATOM 0 H GLY A 21 0.527 9.127 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.708 8.702 -2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.972 9.846 -0.869 1.00 0.00 H new ATOM 343 N LYS A 22 3.228 6.572 -0.807 1.00 0.00 N ATOM 344 CA LYS A 22 3.843 5.458 -0.115 1.00 0.00 C ATOM 345 C LYS A 22 4.607 4.556 -1.080 1.00 0.00 C ATOM 346 O LYS A 22 4.929 4.957 -2.198 1.00 0.00 O ATOM 347 CB LYS A 22 2.765 4.685 0.655 1.00 0.00 C ATOM 348 CG LYS A 22 1.922 3.762 -0.197 1.00 0.00 C ATOM 349 CD LYS A 22 1.320 4.509 -1.366 1.00 0.00 C ATOM 350 CE LYS A 22 2.083 4.244 -2.652 1.00 0.00 C ATOM 351 NZ LYS A 22 2.605 2.853 -2.715 1.00 0.00 N ATOM 0 H LYS A 22 2.774 6.326 -1.687 1.00 0.00 H new ATOM 0 HA LYS A 22 4.576 5.839 0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.246 4.098 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.109 5.400 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.534 2.938 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.128 3.325 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.279 4.211 -1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.322 5.578 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.429 4.424 -3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.913 4.946 -2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.345 2.792 -3.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.006 2.591 -1.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.830 2.202 -2.953 1.00 0.00 H new ATOM 365 N VAL A 23 4.922 3.351 -0.630 1.00 0.00 N ATOM 366 CA VAL A 23 5.675 2.406 -1.445 1.00 0.00 C ATOM 367 C VAL A 23 5.564 0.979 -0.919 1.00 0.00 C ATOM 368 O VAL A 23 5.874 0.702 0.234 1.00 0.00 O ATOM 369 CB VAL A 23 7.159 2.787 -1.512 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.542 3.134 -2.937 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.475 3.940 -0.571 1.00 0.00 C ATOM 0 H VAL A 23 4.669 3.003 0.295 1.00 0.00 H new ATOM 0 HA VAL A 23 5.237 2.451 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 23 7.749 1.929 -1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.598 3.403 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.364 2.273 -3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.940 3.975 -3.281 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.534 4.187 -0.641 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.880 4.810 -0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.237 3.650 0.452 1.00 0.00 H new ATOM 381 N TRP A 24 5.135 0.069 -1.771 1.00 0.00 N ATOM 382 CA TRP A 24 4.994 -1.319 -1.380 1.00 0.00 C ATOM 383 C TRP A 24 6.341 -1.975 -1.139 1.00 0.00 C ATOM 384 O TRP A 24 7.394 -1.428 -1.465 1.00 0.00 O ATOM 385 CB TRP A 24 4.217 -2.065 -2.450 1.00 0.00 C ATOM 386 CG TRP A 24 4.345 -3.563 -2.440 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.186 -4.320 -3.200 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.583 -4.483 -1.659 1.00 0.00 C ATOM 389 NE1 TRP A 24 4.978 -5.654 -2.956 1.00 0.00 N ATOM 390 CE2 TRP A 24 3.998 -5.780 -2.011 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.589 -4.339 -0.699 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.448 -6.920 -1.439 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.048 -5.470 -0.125 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.475 -6.745 -0.498 1.00 0.00 C ATOM 0 H TRP A 24 4.878 0.266 -2.738 1.00 0.00 H new ATOM 0 HA TRP A 24 4.447 -1.359 -0.438 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.162 -1.811 -2.348 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.540 -1.700 -3.425 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.913 -3.926 -3.895 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.473 -6.424 -3.405 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.246 -3.357 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.778 -7.907 -1.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.280 -5.367 0.627 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.027 -7.610 -0.033 1.00 0.00 H new ATOM 405 N ASN A 25 6.275 -3.150 -0.550 1.00 0.00 N ATOM 406 CA ASN A 25 7.457 -3.931 -0.221 1.00 0.00 C ATOM 407 C ASN A 25 7.121 -5.411 -0.300 1.00 0.00 C ATOM 408 O ASN A 25 5.979 -5.764 -0.544 1.00 0.00 O ATOM 409 CB ASN A 25 7.946 -3.567 1.185 1.00 0.00 C ATOM 410 CG ASN A 25 9.312 -4.145 1.503 1.00 0.00 C ATOM 411 OD1 ASN A 25 9.326 -5.300 2.160 1.00 0.00 O flip ATOM 412 ND2 ASN A 25 10.341 -3.562 1.161 1.00 0.00 N flip ATOM 0 H ASN A 25 5.397 -3.596 -0.283 1.00 0.00 H new ATOM 0 HA ASN A 25 8.252 -3.709 -0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.985 -2.482 1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.225 -3.926 1.919 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.282 -2.677 0.658 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.252 -3.964 1.381 1.00 0.00 H new ATOM 419 N GLY A 26 8.113 -6.267 -0.105 1.00 0.00 N ATOM 420 CA GLY A 26 7.889 -7.702 -0.171 1.00 0.00 C ATOM 421 C GLY A 26 6.472 -8.129 0.196 1.00 0.00 C ATOM 422 O GLY A 26 5.954 -9.091 -0.371 1.00 0.00 O ATOM 0 H GLY A 26 9.075 -5.995 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.111 -8.047 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.591 -8.200 0.498 1.00 0.00 H new ATOM 426 N PHE A 27 5.840 -7.433 1.145 1.00 0.00 N ATOM 427 CA PHE A 27 4.494 -7.776 1.560 1.00 0.00 C ATOM 428 C PHE A 27 3.823 -6.629 2.313 1.00 0.00 C ATOM 429 O PHE A 27 3.242 -6.849 3.374 1.00 0.00 O ATOM 430 CB PHE A 27 4.538 -9.013 2.448 1.00 0.00 C ATOM 431 CG PHE A 27 5.730 -9.051 3.358 1.00 0.00 C ATOM 432 CD1 PHE A 27 5.938 -8.044 4.288 1.00 0.00 C ATOM 433 CD2 PHE A 27 6.644 -10.090 3.284 1.00 0.00 C ATOM 434 CE1 PHE A 27 7.036 -8.073 5.126 1.00 0.00 C ATOM 435 CE2 PHE A 27 7.744 -10.124 4.120 1.00 0.00 C ATOM 436 CZ PHE A 27 7.940 -9.113 5.042 1.00 0.00 C ATOM 0 H PHE A 27 6.244 -6.634 1.633 1.00 0.00 H new ATOM 0 HA PHE A 27 3.906 -7.975 0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.630 -9.052 3.049 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.542 -9.903 1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.234 -7.228 4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.495 -10.882 2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.187 -7.283 5.846 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.449 -10.939 4.053 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.799 -9.137 5.696 1.00 0.00 H new ATOM 446 N ASP A 28 3.900 -5.406 1.784 1.00 0.00 N ATOM 447 CA ASP A 28 3.280 -4.266 2.473 1.00 0.00 C ATOM 448 C ASP A 28 3.271 -3.005 1.628 1.00 0.00 C ATOM 449 O ASP A 28 4.301 -2.601 1.103 1.00 0.00 O ATOM 450 CB ASP A 28 4.025 -3.962 3.763 1.00 0.00 C ATOM 451 CG ASP A 28 3.601 -4.847 4.918 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.380 -5.005 5.128 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.490 -5.381 5.614 1.00 0.00 O ATOM 0 H ASP A 28 4.370 -5.180 0.907 1.00 0.00 H new ATOM 0 HA ASP A 28 2.249 -4.556 2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.095 -4.083 3.594 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.861 -2.919 4.033 1.00 0.00 H new ATOM 458 N CYS A 29 2.103 -2.376 1.519 1.00 0.00 N ATOM 459 CA CYS A 29 1.963 -1.143 0.749 1.00 0.00 C ATOM 460 C CYS A 29 1.975 0.060 1.678 1.00 0.00 C ATOM 461 O CYS A 29 0.936 0.439 2.212 1.00 0.00 O ATOM 462 CB CYS A 29 0.662 -1.159 -0.042 1.00 0.00 C ATOM 463 SG CYS A 29 0.890 -1.061 -1.843 1.00 0.00 S ATOM 0 H CYS A 29 1.240 -2.700 1.955 1.00 0.00 H new ATOM 0 HA CYS A 29 2.802 -1.072 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.116 -2.072 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.042 -0.323 0.281 1.00 0.00 H new ATOM 468 N LYS A 30 3.145 0.669 1.865 1.00 0.00 N ATOM 469 CA LYS A 30 3.252 1.836 2.748 1.00 0.00 C ATOM 470 C LYS A 30 4.507 2.643 2.487 1.00 0.00 C ATOM 471 O LYS A 30 5.412 2.224 1.777 1.00 0.00 O ATOM 472 CB LYS A 30 3.235 1.457 4.234 1.00 0.00 C ATOM 473 CG LYS A 30 2.474 0.192 4.570 1.00 0.00 C ATOM 474 CD LYS A 30 0.984 0.452 4.734 1.00 0.00 C ATOM 475 CE LYS A 30 0.165 -0.766 4.336 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.556 -1.354 5.497 1.00 0.00 N ATOM 0 H LYS A 30 4.020 0.382 1.427 1.00 0.00 H new ATOM 0 HA LYS A 30 2.373 2.438 2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.264 1.344 4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.801 2.283 4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.629 -0.545 3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.871 -0.237 5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.770 0.714 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.692 1.305 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.554 -0.484 3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.822 -1.518 3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.163 -2.293 5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.443 -0.735 6.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.566 -1.445 5.268 1.00 0.00 H new ATOM 490 N SER A 31 4.528 3.825 3.067 1.00 0.00 N ATOM 491 CA SER A 31 5.643 4.745 2.906 1.00 0.00 C ATOM 492 C SER A 31 6.977 4.059 3.155 1.00 0.00 C ATOM 493 O SER A 31 7.046 3.022 3.816 1.00 0.00 O ATOM 494 CB SER A 31 5.485 5.943 3.844 1.00 0.00 C ATOM 495 OG SER A 31 5.623 7.164 3.140 1.00 0.00 O ATOM 0 H SER A 31 3.778 4.177 3.662 1.00 0.00 H new ATOM 0 HA SER A 31 5.634 5.095 1.874 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.508 5.906 4.325 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.232 5.890 4.636 1.00 0.00 H new ATOM 0 HG SER A 31 6.286 7.728 3.590 1.00 0.00 H new ATOM 501 N PRO A 32 8.061 4.642 2.624 1.00 0.00 N ATOM 502 CA PRO A 32 9.407 4.100 2.781 1.00 0.00 C ATOM 503 C PRO A 32 9.958 4.356 4.171 1.00 0.00 C ATOM 504 O PRO A 32 10.900 3.697 4.611 1.00 0.00 O ATOM 505 CB PRO A 32 10.215 4.852 1.725 1.00 0.00 C ATOM 506 CG PRO A 32 9.509 6.156 1.568 1.00 0.00 C ATOM 507 CD PRO A 32 8.050 5.885 1.830 1.00 0.00 C ATOM 0 HA PRO A 32 9.439 3.017 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.247 4.996 2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.246 4.302 0.784 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.898 6.895 2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.655 6.558 0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.582 6.704 2.376 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.493 5.762 0.901 1.00 0.00 H new ATOM 515 N PHE A 33 9.352 5.304 4.867 1.00 0.00 N ATOM 516 CA PHE A 33 9.769 5.633 6.218 1.00 0.00 C ATOM 517 C PHE A 33 9.722 4.387 7.090 1.00 0.00 C ATOM 518 O PHE A 33 10.453 4.272 8.074 1.00 0.00 O ATOM 519 CB PHE A 33 8.856 6.706 6.804 1.00 0.00 C ATOM 520 CG PHE A 33 8.347 7.688 5.788 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.211 8.274 4.878 1.00 0.00 C ATOM 522 CD2 PHE A 33 7.004 8.020 5.741 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.744 9.175 3.941 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.530 8.920 4.807 1.00 0.00 C ATOM 525 CZ PHE A 33 7.402 9.498 3.904 1.00 0.00 C ATOM 0 H PHE A 33 8.570 5.858 4.518 1.00 0.00 H new ATOM 0 HA PHE A 33 10.790 6.014 6.189 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.006 6.223 7.287 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.398 7.247 7.580 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.261 8.024 4.901 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.318 7.570 6.443 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.428 9.627 3.238 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.480 9.172 4.782 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.035 10.201 3.171 1.00 0.00 H new ATOM 535 N ALA A 34 8.848 3.456 6.716 1.00 0.00 N ATOM 536 CA ALA A 34 8.692 2.213 7.460 1.00 0.00 C ATOM 537 C ALA A 34 9.189 1.019 6.657 1.00 0.00 C ATOM 538 O ALA A 34 8.590 -0.055 6.688 1.00 0.00 O ATOM 539 CB ALA A 34 7.237 2.019 7.853 1.00 0.00 C ATOM 0 H ALA A 34 8.238 3.540 5.903 1.00 0.00 H new ATOM 0 HA ALA A 34 9.299 2.281 8.363 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.131 1.087 8.409 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.915 2.852 8.477 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.620 1.978 6.955 1.00 0.00 H new ATOM 545 N PHE A 35 10.292 1.217 5.949 1.00 0.00 N ATOM 546 CA PHE A 35 10.886 0.160 5.136 1.00 0.00 C ATOM 547 C PHE A 35 12.285 0.554 4.677 1.00 0.00 C ATOM 548 O PHE A 35 13.203 -0.266 4.673 1.00 0.00 O ATOM 549 CB PHE A 35 10.006 -0.144 3.920 1.00 0.00 C ATOM 550 CG PHE A 35 8.720 -0.842 4.260 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.724 -2.138 4.755 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.503 -0.200 4.088 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.540 -2.779 5.068 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.317 -0.837 4.399 1.00 0.00 C ATOM 555 CZ PHE A 35 6.335 -2.127 4.891 1.00 0.00 C ATOM 0 H PHE A 35 10.797 2.103 5.920 1.00 0.00 H new ATOM 0 HA PHE A 35 10.959 -0.737 5.751 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.777 0.790 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.570 -0.762 3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.663 -2.652 4.897 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.482 0.810 3.706 1.00 0.00 H new ATOM 0 HE1 PHE A 35 7.557 -3.789 5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.376 -0.326 4.257 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.409 -2.625 5.137 1.00 0.00 H new ATOM 565 N SER A 36 12.436 1.813 4.293 1.00 0.00 N ATOM 566 CA SER A 36 13.720 2.324 3.831 1.00 0.00 C ATOM 567 C SER A 36 14.705 2.454 4.989 1.00 0.00 C ATOM 568 O SER A 36 14.462 3.295 5.879 1.00 0.00 O ATOM 569 CB SER A 36 13.532 3.680 3.152 1.00 0.00 C ATOM 570 OG SER A 36 13.272 3.529 1.768 1.00 0.00 O ATOM 571 OXT SER A 36 15.710 1.712 4.996 1.00 0.00 O ATOM 0 H SER A 36 11.684 2.502 4.292 1.00 0.00 H new ATOM 0 HA SER A 36 14.129 1.615 3.111 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.707 4.214 3.623 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.426 4.287 3.292 1.00 0.00 H new ATOM 0 HG SER A 36 13.312 4.405 1.330 1.00 0.00 H new TER 577 SER A 36