USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 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+ 136:sc= -1.86! (180deg=-1.93!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -10:sc= 0.597 USER MOD Single : A 17 ASN : amide:sc= -11.3! C(o=-11!,f=-19!) USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0111) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= -3.31! (180deg=-3.48!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.368 F(o=-1.2,f=-0.37) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 121:sc= 1.23 USER MOD Single : A 36 SER OG : rot 34:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.981 -11.862 -4.685 1.00 0.00 N ATOM 2 CA GLU A 1 -2.576 -10.461 -4.398 1.00 0.00 C ATOM 3 C GLU A 1 -2.592 -9.614 -5.666 1.00 0.00 C ATOM 4 O GLU A 1 -2.051 -10.013 -6.697 1.00 0.00 O ATOM 5 CB GLU A 1 -1.172 -10.474 -3.785 1.00 0.00 C ATOM 6 CG GLU A 1 -0.409 -9.170 -3.970 1.00 0.00 C ATOM 7 CD GLU A 1 0.334 -8.746 -2.718 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.568 -9.609 -1.845 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.684 -7.551 -2.611 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.961 -12.416 -3.805 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.944 -11.871 -5.079 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.322 -12.280 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.285 -10.018 -3.699 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.253 -10.689 -2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.598 -11.286 -4.231 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.301 -9.282 -4.789 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.106 -8.383 -4.258 1.00 0.00 H new ATOM 18 N LEU A 2 -3.211 -8.442 -5.580 1.00 0.00 N ATOM 19 CA LEU A 2 -3.291 -7.538 -6.720 1.00 0.00 C ATOM 20 C LEU A 2 -2.331 -6.368 -6.548 1.00 0.00 C ATOM 21 O LEU A 2 -1.855 -6.097 -5.445 1.00 0.00 O ATOM 22 CB LEU A 2 -4.720 -7.022 -6.894 1.00 0.00 C ATOM 23 CG LEU A 2 -5.595 -7.849 -7.839 1.00 0.00 C ATOM 24 CD1 LEU A 2 -7.065 -7.520 -7.631 1.00 0.00 C ATOM 25 CD2 LEU A 2 -5.192 -7.609 -9.286 1.00 0.00 C ATOM 0 H LEU A 2 -3.664 -8.096 -4.734 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.006 -8.093 -7.614 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.200 -6.987 -5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.678 -5.998 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.445 -8.904 -7.612 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.671 -8.118 -8.312 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.346 -7.745 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.233 -6.462 -7.830 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.825 -8.205 -9.944 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.312 -6.553 -9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.150 -7.897 -9.426 1.00 0.00 H new ATOM 37 N PRO A 3 -2.029 -5.664 -7.645 1.00 0.00 N ATOM 38 CA PRO A 3 -1.115 -4.521 -7.628 1.00 0.00 C ATOM 39 C PRO A 3 -1.785 -3.232 -7.157 1.00 0.00 C ATOM 40 O PRO A 3 -1.823 -2.242 -7.888 1.00 0.00 O ATOM 41 CB PRO A 3 -0.703 -4.406 -9.094 1.00 0.00 C ATOM 42 CG PRO A 3 -1.902 -4.870 -9.849 1.00 0.00 C ATOM 43 CD PRO A 3 -2.549 -5.934 -8.999 1.00 0.00 C ATOM 0 HA PRO A 3 -0.286 -4.666 -6.935 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.441 -3.381 -9.355 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.168 -5.023 -9.312 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.591 -4.045 -10.031 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.618 -5.269 -10.823 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.636 -5.866 -9.031 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.282 -6.935 -9.338 1.00 0.00 H new ATOM 51 N LYS A 4 -2.309 -3.244 -5.934 1.00 0.00 N ATOM 52 CA LYS A 4 -2.967 -2.066 -5.379 1.00 0.00 C ATOM 53 C LYS A 4 -2.061 -0.843 -5.493 1.00 0.00 C ATOM 54 O LYS A 4 -0.838 -0.972 -5.546 1.00 0.00 O ATOM 55 CB LYS A 4 -3.340 -2.305 -3.916 1.00 0.00 C ATOM 56 CG LYS A 4 -2.145 -2.303 -2.976 1.00 0.00 C ATOM 57 CD LYS A 4 -1.922 -3.673 -2.358 1.00 0.00 C ATOM 58 CE LYS A 4 -0.909 -4.484 -3.149 1.00 0.00 C ATOM 59 NZ LYS A 4 0.420 -4.523 -2.478 1.00 0.00 N ATOM 0 H LYS A 4 -2.291 -4.052 -5.312 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.877 -1.881 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.043 -1.535 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.856 -3.262 -3.833 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.252 -1.999 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.302 -1.568 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.575 -3.558 -1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.868 -4.212 -2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.280 -5.501 -3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.800 -4.055 -4.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.796 -5.492 -2.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.075 -3.881 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.318 -4.223 -1.488 1.00 0.00 H new ATOM 73 N LEU A 5 -2.664 0.342 -5.527 1.00 0.00 N ATOM 74 CA LEU A 5 -1.902 1.578 -5.632 1.00 0.00 C ATOM 75 C LEU A 5 -2.759 2.802 -5.309 1.00 0.00 C ATOM 76 O LEU A 5 -2.771 3.772 -6.067 1.00 0.00 O ATOM 77 CB LEU A 5 -1.315 1.713 -7.037 1.00 0.00 C ATOM 78 CG LEU A 5 -2.102 0.997 -8.136 1.00 0.00 C ATOM 79 CD1 LEU A 5 -3.266 1.857 -8.601 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.190 0.652 -9.303 1.00 0.00 C ATOM 0 H LEU A 5 -3.675 0.470 -5.483 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.096 1.532 -4.900 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.250 2.772 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.296 1.325 -7.028 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.503 0.069 -7.728 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.816 1.333 -9.383 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.931 2.055 -7.760 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.887 2.801 -8.994 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.765 0.143 -10.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.761 1.567 -9.712 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.389 -0.001 -8.958 1.00 0.00 H new ATOM 92 N PRO A 6 -3.477 2.787 -4.171 1.00 0.00 N ATOM 93 CA PRO A 6 -4.314 3.895 -3.745 1.00 0.00 C ATOM 94 C PRO A 6 -3.570 4.822 -2.791 1.00 0.00 C ATOM 95 O PRO A 6 -2.341 4.803 -2.729 1.00 0.00 O ATOM 96 CB PRO A 6 -5.445 3.176 -3.021 1.00 0.00 C ATOM 97 CG PRO A 6 -4.799 1.972 -2.408 1.00 0.00 C ATOM 98 CD PRO A 6 -3.527 1.698 -3.186 1.00 0.00 C ATOM 0 HA PRO A 6 -4.641 4.532 -4.567 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.897 3.813 -2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.239 2.891 -3.711 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.575 2.150 -1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.468 1.113 -2.451 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.652 1.705 -2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.557 0.722 -3.670 1.00 0.00 H new ATOM 106 N ASP A 7 -4.317 5.624 -2.044 1.00 0.00 N ATOM 107 CA ASP A 7 -3.711 6.545 -1.091 1.00 0.00 C ATOM 108 C ASP A 7 -4.764 7.207 -0.209 1.00 0.00 C ATOM 109 O ASP A 7 -4.868 6.910 0.981 1.00 0.00 O ATOM 110 CB ASP A 7 -2.900 7.612 -1.824 1.00 0.00 C ATOM 111 CG ASP A 7 -3.531 8.015 -3.141 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.895 7.114 -3.926 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.663 9.231 -3.388 1.00 0.00 O ATOM 0 H ASP A 7 -5.336 5.656 -2.078 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.046 5.967 -0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.802 8.491 -1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.893 7.237 -2.007 1.00 0.00 H new ATOM 118 N ASP A 8 -5.533 8.111 -0.798 1.00 0.00 N ATOM 119 CA ASP A 8 -6.573 8.825 -0.065 1.00 0.00 C ATOM 120 C ASP A 8 -7.946 8.590 -0.686 1.00 0.00 C ATOM 121 O ASP A 8 -8.681 9.538 -0.967 1.00 0.00 O ATOM 122 CB ASP A 8 -6.262 10.323 -0.038 1.00 0.00 C ATOM 123 CG ASP A 8 -6.366 10.913 1.356 1.00 0.00 C ATOM 124 OD1 ASP A 8 -6.218 10.151 2.335 1.00 0.00 O ATOM 125 OD2 ASP A 8 -6.596 12.135 1.468 1.00 0.00 O ATOM 0 H ASP A 8 -5.458 8.369 -1.782 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.591 8.441 0.955 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.257 10.489 -0.425 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.950 10.846 -0.703 1.00 0.00 H new ATOM 130 N LYS A 9 -8.290 7.323 -0.897 1.00 0.00 N ATOM 131 CA LYS A 9 -9.576 6.970 -1.484 1.00 0.00 C ATOM 132 C LYS A 9 -10.149 5.713 -0.840 1.00 0.00 C ATOM 133 O LYS A 9 -11.276 5.715 -0.343 1.00 0.00 O ATOM 134 CB LYS A 9 -9.429 6.763 -2.991 1.00 0.00 C ATOM 135 CG LYS A 9 -8.279 5.846 -3.374 1.00 0.00 C ATOM 136 CD LYS A 9 -7.826 6.096 -4.803 1.00 0.00 C ATOM 137 CE LYS A 9 -7.478 4.799 -5.515 1.00 0.00 C ATOM 138 NZ LYS A 9 -7.680 4.904 -6.988 1.00 0.00 N ATOM 0 H LYS A 9 -7.696 6.525 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.267 7.793 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.358 6.349 -3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.284 7.732 -3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.443 6.003 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.588 4.806 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.615 6.612 -5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.957 6.754 -4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.440 4.538 -5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.094 3.991 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.432 4.000 -7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.676 5.128 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.073 5.658 -7.369 1.00 0.00 H new ATOM 152 N VAL A 10 -9.370 4.642 -0.861 1.00 0.00 N ATOM 153 CA VAL A 10 -9.793 3.374 -0.290 1.00 0.00 C ATOM 154 C VAL A 10 -8.780 2.855 0.726 1.00 0.00 C ATOM 155 O VAL A 10 -8.943 1.763 1.271 1.00 0.00 O ATOM 156 CB VAL A 10 -9.967 2.318 -1.390 1.00 0.00 C ATOM 157 CG1 VAL A 10 -10.692 1.103 -0.846 1.00 0.00 C ATOM 158 CG2 VAL A 10 -10.708 2.904 -2.583 1.00 0.00 C ATOM 0 H VAL A 10 -8.436 4.627 -1.270 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.745 3.550 0.212 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.980 2.003 -1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.808 0.363 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.115 0.671 -0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.675 1.399 -0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.821 2.140 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.692 3.249 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.142 3.744 -2.986 1.00 0.00 H new ATOM 168 N LEU A 11 -7.729 3.639 0.959 1.00 0.00 N ATOM 169 CA LEU A 11 -6.667 3.269 1.895 1.00 0.00 C ATOM 170 C LEU A 11 -7.157 2.311 2.980 1.00 0.00 C ATOM 171 O LEU A 11 -7.780 2.720 3.960 1.00 0.00 O ATOM 172 CB LEU A 11 -6.052 4.519 2.536 1.00 0.00 C ATOM 173 CG LEU A 11 -7.026 5.665 2.833 1.00 0.00 C ATOM 174 CD1 LEU A 11 -8.330 5.137 3.407 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.393 6.662 3.793 1.00 0.00 C ATOM 0 H LEU A 11 -7.589 4.543 0.508 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.904 2.747 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.570 4.226 3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.269 4.894 1.877 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.248 6.172 1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.003 5.971 3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.795 4.460 2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.129 4.601 4.334 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.096 7.470 3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.141 6.159 4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.487 7.072 3.346 1.00 0.00 H new ATOM 187 N ILE A 12 -6.851 1.032 2.802 1.00 0.00 N ATOM 188 CA ILE A 12 -7.235 0.010 3.764 1.00 0.00 C ATOM 189 C ILE A 12 -6.025 -0.778 4.232 1.00 0.00 C ATOM 190 O ILE A 12 -5.365 -1.450 3.440 1.00 0.00 O ATOM 191 CB ILE A 12 -8.251 -0.998 3.197 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.209 -1.042 1.672 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.650 -0.688 3.686 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.270 -2.449 1.127 1.00 0.00 C ATOM 0 H ILE A 12 -6.336 0.678 1.996 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.695 0.551 4.591 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.970 -1.985 3.563 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.044 -0.466 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.295 -0.561 1.324 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.349 -1.414 3.272 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.675 -0.740 4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.934 0.314 3.364 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.237 -2.419 0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.421 -3.021 1.500 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.197 -2.924 1.449 1.00 0.00 H new ATOM 206 N ARG A 13 -5.756 -0.720 5.524 1.00 0.00 N ATOM 207 CA ARG A 13 -4.644 -1.460 6.094 1.00 0.00 C ATOM 208 C ARG A 13 -4.908 -2.956 5.962 1.00 0.00 C ATOM 209 O ARG A 13 -4.005 -3.776 6.129 1.00 0.00 O ATOM 210 CB ARG A 13 -4.458 -1.090 7.566 1.00 0.00 C ATOM 211 CG ARG A 13 -3.176 -0.319 7.848 1.00 0.00 C ATOM 212 CD ARG A 13 -3.385 0.733 8.927 1.00 0.00 C ATOM 213 NE ARG A 13 -2.133 1.107 9.581 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.060 1.950 10.608 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.163 2.503 11.095 1.00 0.00 N ATOM 216 NH2 ARG A 13 -0.884 2.242 11.150 1.00 0.00 N ATOM 0 H ARG A 13 -6.290 -0.170 6.197 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.732 -1.204 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.310 -0.492 7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.462 -2.002 8.163 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.395 -1.012 8.160 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.830 0.161 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.841 1.619 8.485 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.083 0.353 9.673 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.266 0.699 9.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.069 2.282 10.682 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.105 3.149 11.882 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.033 1.820 10.779 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.832 2.889 11.937 1.00 0.00 H new ATOM 230 N SER A 14 -6.163 -3.291 5.657 1.00 0.00 N ATOM 231 CA SER A 14 -6.590 -4.675 5.491 1.00 0.00 C ATOM 232 C SER A 14 -5.445 -5.557 5.033 1.00 0.00 C ATOM 233 O SER A 14 -4.776 -6.196 5.845 1.00 0.00 O ATOM 234 CB SER A 14 -7.741 -4.758 4.485 1.00 0.00 C ATOM 235 OG SER A 14 -8.981 -4.463 5.104 1.00 0.00 O ATOM 0 H SER A 14 -6.909 -2.609 5.519 1.00 0.00 H new ATOM 0 HA SER A 14 -6.930 -5.035 6.462 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.564 -4.060 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.777 -5.757 4.050 1.00 0.00 H new ATOM 0 HG SER A 14 -9.700 -4.521 4.440 1.00 0.00 H new ATOM 241 N ARG A 15 -5.220 -5.585 3.732 1.00 0.00 N ATOM 242 CA ARG A 15 -4.144 -6.392 3.174 1.00 0.00 C ATOM 243 C ARG A 15 -4.082 -6.240 1.668 1.00 0.00 C ATOM 244 O ARG A 15 -3.769 -7.186 0.945 1.00 0.00 O ATOM 245 CB ARG A 15 -4.322 -7.865 3.550 1.00 0.00 C ATOM 246 CG ARG A 15 -5.602 -8.486 3.010 1.00 0.00 C ATOM 247 CD ARG A 15 -6.665 -8.603 4.092 1.00 0.00 C ATOM 248 NE ARG A 15 -7.917 -9.160 3.577 1.00 0.00 N ATOM 249 CZ ARG A 15 -8.330 -10.411 3.790 1.00 0.00 C ATOM 250 NH1 ARG A 15 -7.592 -11.263 4.492 1.00 0.00 N ATOM 251 NH2 ARG A 15 -9.491 -10.813 3.290 1.00 0.00 N ATOM 0 H ARG A 15 -5.762 -5.063 3.044 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.204 -6.037 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.469 -8.431 3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.315 -7.957 4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.983 -7.880 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.385 -9.474 2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.293 -9.235 4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.856 -7.619 4.520 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.514 -8.551 3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.696 -10.964 4.877 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.921 -12.216 4.646 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.063 -10.167 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.812 -11.768 3.450 1.00 0.00 H new ATOM 265 N SER A 16 -4.379 -5.039 1.202 1.00 0.00 N ATOM 266 CA SER A 16 -4.353 -4.761 -0.233 1.00 0.00 C ATOM 267 C SER A 16 -4.507 -3.275 -0.533 1.00 0.00 C ATOM 268 O SER A 16 -5.336 -2.889 -1.358 1.00 0.00 O ATOM 269 CB SER A 16 -5.458 -5.543 -0.943 1.00 0.00 C ATOM 270 OG SER A 16 -5.209 -6.937 -0.896 1.00 0.00 O ATOM 0 H SER A 16 -4.639 -4.244 1.786 1.00 0.00 H new ATOM 0 HA SER A 16 -3.378 -5.078 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.419 -5.326 -0.476 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.528 -5.218 -1.981 1.00 0.00 H new ATOM 0 HG SER A 16 -4.304 -7.096 -0.556 1.00 0.00 H new ATOM 276 N ASN A 17 -3.708 -2.437 0.120 1.00 0.00 N ATOM 277 CA ASN A 17 -3.784 -1.005 -0.119 1.00 0.00 C ATOM 278 C ASN A 17 -2.517 -0.283 0.321 1.00 0.00 C ATOM 279 O ASN A 17 -1.745 -0.788 1.135 1.00 0.00 O ATOM 280 CB ASN A 17 -4.993 -0.413 0.593 1.00 0.00 C ATOM 281 CG ASN A 17 -5.957 0.252 -0.368 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.203 1.455 -0.287 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.511 -0.530 -1.287 1.00 0.00 N ATOM 0 H ASN A 17 -3.011 -2.721 0.808 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.889 -0.862 -1.194 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.513 -1.201 1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.657 0.316 1.330 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.168 -0.138 -1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.279 -1.523 -1.319 1.00 0.00 H new ATOM 290 N CYS A 18 -2.332 0.914 -0.229 1.00 0.00 N ATOM 291 CA CYS A 18 -1.181 1.756 0.078 1.00 0.00 C ATOM 292 C CYS A 18 -1.654 3.164 0.437 1.00 0.00 C ATOM 293 O CYS A 18 -2.444 3.766 -0.290 1.00 0.00 O ATOM 294 CB CYS A 18 -0.221 1.805 -1.123 1.00 0.00 C ATOM 295 SG CYS A 18 -0.509 0.515 -2.382 1.00 0.00 S ATOM 0 H CYS A 18 -2.978 1.328 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.647 1.333 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.305 2.782 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.802 1.715 -0.757 1.00 0.00 H new ATOM 300 N PRO A 19 -1.190 3.704 1.577 1.00 0.00 N ATOM 301 CA PRO A 19 -1.582 5.040 2.041 1.00 0.00 C ATOM 302 C PRO A 19 -1.161 6.141 1.073 1.00 0.00 C ATOM 303 O PRO A 19 -0.830 5.875 -0.081 1.00 0.00 O ATOM 304 CB PRO A 19 -0.838 5.193 3.375 1.00 0.00 C ATOM 305 CG PRO A 19 -0.502 3.802 3.787 1.00 0.00 C ATOM 306 CD PRO A 19 -0.261 3.056 2.509 1.00 0.00 C ATOM 0 HA PRO A 19 -2.665 5.134 2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.061 5.799 3.259 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.461 5.687 4.121 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.381 3.784 4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.316 3.353 4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.773 3.145 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.471 1.992 2.616 1.00 0.00 H new ATOM 314 N LYS A 20 -1.169 7.377 1.558 1.00 0.00 N ATOM 315 CA LYS A 20 -0.779 8.523 0.745 1.00 0.00 C ATOM 316 C LYS A 20 0.727 8.525 0.530 1.00 0.00 C ATOM 317 O LYS A 20 1.481 8.147 1.426 1.00 0.00 O ATOM 318 CB LYS A 20 -1.205 9.819 1.429 1.00 0.00 C ATOM 319 CG LYS A 20 -0.500 10.047 2.754 1.00 0.00 C ATOM 320 CD LYS A 20 -0.433 11.524 3.105 1.00 0.00 C ATOM 321 CE LYS A 20 0.651 11.802 4.132 1.00 0.00 C ATOM 322 NZ LYS A 20 0.408 11.076 5.409 1.00 0.00 N ATOM 0 H LYS A 20 -1.442 7.612 2.512 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.275 8.451 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.000 10.659 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.282 9.799 1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.024 9.508 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.509 9.638 2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.239 12.105 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.397 11.851 3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.619 11.508 3.726 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.699 12.873 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.132 11.346 6.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.533 11.324 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.455 10.051 5.240 1.00 0.00 H new ATOM 336 N GLY A 21 1.162 8.943 -0.660 1.00 0.00 N ATOM 337 CA GLY A 21 2.586 8.968 -0.960 1.00 0.00 C ATOM 338 C GLY A 21 3.316 7.835 -0.274 1.00 0.00 C ATOM 339 O GLY A 21 4.043 8.050 0.696 1.00 0.00 O ATOM 0 H GLY A 21 0.557 9.263 -1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.733 8.898 -2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.009 9.921 -0.642 1.00 0.00 H new ATOM 343 N LYS A 22 3.098 6.621 -0.759 1.00 0.00 N ATOM 344 CA LYS A 22 3.712 5.448 -0.167 1.00 0.00 C ATOM 345 C LYS A 22 4.385 4.579 -1.222 1.00 0.00 C ATOM 346 O LYS A 22 4.591 5.003 -2.361 1.00 0.00 O ATOM 347 CB LYS A 22 2.662 4.648 0.610 1.00 0.00 C ATOM 348 CG LYS A 22 1.782 3.788 -0.264 1.00 0.00 C ATOM 349 CD LYS A 22 1.070 4.636 -1.288 1.00 0.00 C ATOM 350 CE LYS A 22 1.713 4.514 -2.658 1.00 0.00 C ATOM 351 NZ LYS A 22 2.187 3.130 -2.924 1.00 0.00 N ATOM 0 H LYS A 22 2.500 6.426 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 22 4.488 5.778 0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.168 4.013 1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.035 5.340 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.385 3.031 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.053 3.260 0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.024 4.334 -1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.083 5.679 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.995 4.806 -3.424 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.553 5.206 -2.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.709 3.109 -3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.813 2.823 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.370 2.489 -2.983 1.00 0.00 H new ATOM 365 N VAL A 23 4.746 3.371 -0.823 1.00 0.00 N ATOM 366 CA VAL A 23 5.418 2.434 -1.708 1.00 0.00 C ATOM 367 C VAL A 23 5.391 1.021 -1.144 1.00 0.00 C ATOM 368 O VAL A 23 5.774 0.793 -0.002 1.00 0.00 O ATOM 369 CB VAL A 23 6.876 2.845 -1.951 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.073 3.192 -3.413 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.278 4.014 -1.060 1.00 0.00 C ATOM 0 H VAL A 23 4.583 3.013 0.118 1.00 0.00 H new ATOM 0 HA VAL A 23 4.876 2.453 -2.654 1.00 0.00 H new ATOM 0 HB VAL A 23 7.519 2.003 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.110 3.483 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.836 2.324 -4.028 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.416 4.019 -3.683 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.316 4.281 -1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.637 4.870 -1.272 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.168 3.729 -0.014 1.00 0.00 H new ATOM 381 N TRP A 24 4.950 0.066 -1.935 1.00 0.00 N ATOM 382 CA TRP A 24 4.892 -1.304 -1.471 1.00 0.00 C ATOM 383 C TRP A 24 6.274 -1.881 -1.261 1.00 0.00 C ATOM 384 O TRP A 24 7.280 -1.346 -1.731 1.00 0.00 O ATOM 385 CB TRP A 24 4.100 -2.143 -2.456 1.00 0.00 C ATOM 386 CG TRP A 24 4.333 -3.624 -2.389 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.246 -4.349 -3.098 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.617 -4.564 -1.590 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.126 -5.684 -2.802 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.130 -5.841 -1.877 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.589 -4.447 -0.661 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.642 -6.993 -1.272 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.110 -5.590 -0.055 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.633 -6.847 -0.363 1.00 0.00 C ATOM 0 H TRP A 24 4.629 0.210 -2.893 1.00 0.00 H new ATOM 0 HA TRP A 24 4.389 -1.318 -0.504 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.039 -1.954 -2.294 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.334 -1.803 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.961 -3.932 -3.792 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.687 -6.435 -3.205 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.174 -3.480 -0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.045 -7.966 -1.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.315 -5.511 0.672 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.232 -7.722 0.127 1.00 0.00 H new ATOM 405 N ASN A 25 6.295 -2.970 -0.527 1.00 0.00 N ATOM 406 CA ASN A 25 7.523 -3.666 -0.190 1.00 0.00 C ATOM 407 C ASN A 25 7.285 -5.165 -0.218 1.00 0.00 C ATOM 408 O ASN A 25 6.194 -5.615 -0.532 1.00 0.00 O ATOM 409 CB ASN A 25 8.008 -3.237 1.196 1.00 0.00 C ATOM 410 CG ASN A 25 9.512 -3.336 1.343 1.00 0.00 C ATOM 411 OD1 ASN A 25 9.968 -4.358 2.058 1.00 0.00 O flip ATOM 412 ND2 ASN A 25 10.256 -2.506 0.822 1.00 0.00 N flip ATOM 0 H ASN A 25 5.456 -3.404 -0.142 1.00 0.00 H new ATOM 0 HA ASN A 25 8.289 -3.412 -0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.695 -2.210 1.385 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.531 -3.860 1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.862 -1.736 0.281 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.267 -2.588 0.931 1.00 0.00 H new ATOM 419 N GLY A 26 8.310 -5.930 0.104 1.00 0.00 N ATOM 420 CA GLY A 26 8.189 -7.373 0.098 1.00 0.00 C ATOM 421 C GLY A 26 6.794 -7.886 0.438 1.00 0.00 C ATOM 422 O GLY A 26 6.383 -8.923 -0.078 1.00 0.00 O ATOM 0 H GLY A 26 9.230 -5.579 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.471 -7.746 -0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.900 -7.789 0.812 1.00 0.00 H new ATOM 426 N PHE A 27 6.060 -7.184 1.309 1.00 0.00 N ATOM 427 CA PHE A 27 4.725 -7.631 1.680 1.00 0.00 C ATOM 428 C PHE A 27 3.907 -6.525 2.343 1.00 0.00 C ATOM 429 O PHE A 27 3.223 -6.780 3.335 1.00 0.00 O ATOM 430 CB PHE A 27 4.820 -8.835 2.620 1.00 0.00 C ATOM 431 CG PHE A 27 4.676 -10.157 1.920 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.570 -10.419 1.127 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.644 -11.139 2.057 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.432 -11.634 0.485 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.512 -12.357 1.416 1.00 0.00 C ATOM 436 CZ PHE A 27 4.404 -12.604 0.628 1.00 0.00 C ATOM 0 H PHE A 27 6.365 -6.321 1.759 1.00 0.00 H new ATOM 0 HA PHE A 27 4.212 -7.914 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.780 -8.809 3.135 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.047 -8.751 3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.807 -9.664 1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.512 -10.951 2.672 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.564 -11.825 -0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.274 -13.114 1.531 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.299 -13.554 0.125 1.00 0.00 H new ATOM 446 N ASP A 28 3.969 -5.304 1.815 1.00 0.00 N ATOM 447 CA ASP A 28 3.207 -4.201 2.416 1.00 0.00 C ATOM 448 C ASP A 28 3.226 -2.937 1.571 1.00 0.00 C ATOM 449 O ASP A 28 4.269 -2.538 1.069 1.00 0.00 O ATOM 450 CB ASP A 28 3.768 -3.864 3.784 1.00 0.00 C ATOM 451 CG ASP A 28 3.213 -4.747 4.885 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.015 -5.092 4.820 1.00 0.00 O ATOM 453 OD2 ASP A 28 3.976 -5.093 5.811 1.00 0.00 O ATOM 0 H ASP A 28 4.521 -5.053 0.995 1.00 0.00 H new ATOM 0 HA ASP A 28 2.176 -4.547 2.488 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.853 -3.962 3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.547 -2.822 4.015 1.00 0.00 H new ATOM 458 N CYS A 29 2.064 -2.303 1.445 1.00 0.00 N ATOM 459 CA CYS A 29 1.933 -1.067 0.677 1.00 0.00 C ATOM 460 C CYS A 29 1.979 0.150 1.599 1.00 0.00 C ATOM 461 O CYS A 29 0.956 0.557 2.143 1.00 0.00 O ATOM 462 CB CYS A 29 0.620 -1.070 -0.088 1.00 0.00 C ATOM 463 SG CYS A 29 0.804 -0.946 -1.892 1.00 0.00 S ATOM 0 H CYS A 29 1.194 -2.627 1.867 1.00 0.00 H new ATOM 0 HA CYS A 29 2.766 -1.010 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.078 -1.986 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.008 -0.238 0.261 1.00 0.00 H new ATOM 468 N LYS A 30 3.164 0.739 1.757 1.00 0.00 N ATOM 469 CA LYS A 30 3.326 1.923 2.614 1.00 0.00 C ATOM 470 C LYS A 30 4.625 2.656 2.331 1.00 0.00 C ATOM 471 O LYS A 30 5.550 2.124 1.732 1.00 0.00 O ATOM 472 CB LYS A 30 3.276 1.593 4.111 1.00 0.00 C ATOM 473 CG LYS A 30 2.610 0.283 4.456 1.00 0.00 C ATOM 474 CD LYS A 30 1.117 0.451 4.710 1.00 0.00 C ATOM 475 CE LYS A 30 0.356 -0.839 4.440 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.996 -0.833 5.064 1.00 0.00 N ATOM 0 H LYS A 30 4.023 0.422 1.308 1.00 0.00 H new ATOM 0 HA LYS A 30 2.478 2.562 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.295 1.578 4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.751 2.397 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.762 -0.426 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.083 -0.142 5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.955 0.761 5.743 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.726 1.245 4.074 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.258 -0.983 3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.928 -1.684 4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.479 -1.730 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.903 -0.722 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.552 -0.043 4.680 1.00 0.00 H new ATOM 490 N SER A 31 4.669 3.894 2.773 1.00 0.00 N ATOM 491 CA SER A 31 5.834 4.747 2.573 1.00 0.00 C ATOM 492 C SER A 31 7.131 3.990 2.842 1.00 0.00 C ATOM 493 O SER A 31 7.130 2.942 3.487 1.00 0.00 O ATOM 494 CB SER A 31 5.752 5.983 3.472 1.00 0.00 C ATOM 495 OG SER A 31 6.537 5.817 4.640 1.00 0.00 O ATOM 0 H SER A 31 3.905 4.342 3.280 1.00 0.00 H new ATOM 0 HA SER A 31 5.837 5.064 1.530 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.094 6.860 2.922 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.714 6.166 3.750 1.00 0.00 H new ATOM 0 HG SER A 31 7.215 6.523 4.681 1.00 0.00 H new ATOM 501 N PRO A 32 8.260 4.519 2.341 1.00 0.00 N ATOM 502 CA PRO A 32 9.574 3.899 2.519 1.00 0.00 C ATOM 503 C PRO A 32 10.119 4.091 3.922 1.00 0.00 C ATOM 504 O PRO A 32 10.992 3.347 4.369 1.00 0.00 O ATOM 505 CB PRO A 32 10.446 4.624 1.495 1.00 0.00 C ATOM 506 CG PRO A 32 9.817 5.968 1.353 1.00 0.00 C ATOM 507 CD PRO A 32 8.338 5.767 1.559 1.00 0.00 C ATOM 0 HA PRO A 32 9.540 2.819 2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.478 4.703 1.837 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.466 4.093 0.544 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.220 6.666 2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.019 6.390 0.368 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.891 6.604 2.095 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.810 5.678 0.610 1.00 0.00 H new ATOM 515 N PHE A 33 9.593 5.085 4.613 1.00 0.00 N ATOM 516 CA PHE A 33 10.016 5.371 5.971 1.00 0.00 C ATOM 517 C PHE A 33 9.629 4.228 6.900 1.00 0.00 C ATOM 518 O PHE A 33 10.140 4.115 8.015 1.00 0.00 O ATOM 519 CB PHE A 33 9.375 6.666 6.448 1.00 0.00 C ATOM 520 CG PHE A 33 9.135 7.659 5.348 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.148 7.989 4.465 1.00 0.00 C ATOM 522 CD2 PHE A 33 7.895 8.258 5.196 1.00 0.00 C ATOM 523 CE1 PHE A 33 9.932 8.900 3.450 1.00 0.00 C ATOM 524 CE2 PHE A 33 7.672 9.170 4.185 1.00 0.00 C ATOM 525 CZ PHE A 33 8.691 9.492 3.309 1.00 0.00 C ATOM 0 H PHE A 33 8.870 5.709 4.255 1.00 0.00 H new ATOM 0 HA PHE A 33 11.101 5.479 5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.426 6.435 6.931 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.015 7.121 7.204 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.119 7.529 4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.094 8.008 5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.731 9.149 2.768 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.702 9.632 4.078 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.518 10.205 2.516 1.00 0.00 H new ATOM 535 N ALA A 34 8.720 3.382 6.431 1.00 0.00 N ATOM 536 CA ALA A 34 8.255 2.246 7.212 1.00 0.00 C ATOM 537 C ALA A 34 8.791 0.935 6.643 1.00 0.00 C ATOM 538 O ALA A 34 8.063 -0.049 6.526 1.00 0.00 O ATOM 539 CB ALA A 34 6.735 2.232 7.252 1.00 0.00 C ATOM 0 H ALA A 34 8.290 3.463 5.510 1.00 0.00 H new ATOM 0 HA ALA A 34 8.634 2.347 8.229 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.394 1.379 7.838 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.375 3.154 7.709 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.345 2.154 6.237 1.00 0.00 H new ATOM 545 N PHE A 35 10.074 0.937 6.298 1.00 0.00 N ATOM 546 CA PHE A 35 10.727 -0.247 5.745 1.00 0.00 C ATOM 547 C PHE A 35 12.243 -0.099 5.797 1.00 0.00 C ATOM 548 O PHE A 35 12.946 -0.439 4.844 1.00 0.00 O ATOM 549 CB PHE A 35 10.270 -0.485 4.303 1.00 0.00 C ATOM 550 CG PHE A 35 8.810 -0.808 4.187 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.319 -2.019 4.646 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.928 0.099 3.621 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.974 -2.319 4.543 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.583 -0.197 3.516 1.00 0.00 C ATOM 555 CZ PHE A 35 6.105 -1.408 3.977 1.00 0.00 C ATOM 0 H PHE A 35 10.686 1.748 6.392 1.00 0.00 H new ATOM 0 HA PHE A 35 10.442 -1.108 6.350 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.486 0.403 3.710 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.851 -1.303 3.876 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.994 -2.736 5.089 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.296 1.047 3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.603 -3.266 4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.905 0.518 3.074 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.054 -1.642 3.895 1.00 0.00 H new ATOM 565 N SER A 36 12.741 0.417 6.918 1.00 0.00 N ATOM 566 CA SER A 36 14.175 0.616 7.100 1.00 0.00 C ATOM 567 C SER A 36 14.694 -0.190 8.288 1.00 0.00 C ATOM 568 O SER A 36 14.187 0.015 9.410 1.00 0.00 O ATOM 569 CB SER A 36 14.476 2.102 7.306 1.00 0.00 C ATOM 570 OG SER A 36 13.893 2.578 8.506 1.00 0.00 O ATOM 571 OXT SER A 36 15.606 -1.020 8.084 1.00 0.00 O ATOM 0 H SER A 36 12.172 0.705 7.714 1.00 0.00 H new ATOM 0 HA SER A 36 14.684 0.266 6.202 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.554 2.257 7.335 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.094 2.674 6.460 1.00 0.00 H new ATOM 0 HG SER A 36 13.899 1.865 9.178 1.00 0.00 H new TER 577 SER A 36