USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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+ 140:sc= 0.195 (180deg=0.129) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 16 SER OG : rot 180:sc= -0.769 USER MOD Single : A 17 ASN : amide:sc= -8.37! C(o=-8.4!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= -4.81! (180deg=-7.71!) USER MOD Single : A 25 ASN : amide:sc= -1.24 X(o=-1.2,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 150:sc= 1.03 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0106 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.265 -11.351 -7.189 1.00 0.00 N ATOM 2 CA GLU A 1 -3.420 -10.150 -6.326 1.00 0.00 C ATOM 3 C GLU A 1 -2.925 -8.897 -7.037 1.00 0.00 C ATOM 4 O GLU A 1 -1.725 -8.722 -7.245 1.00 0.00 O ATOM 5 CB GLU A 1 -2.631 -10.370 -5.036 1.00 0.00 C ATOM 6 CG GLU A 1 -3.188 -9.606 -3.846 1.00 0.00 C ATOM 7 CD GLU A 1 -2.420 -8.330 -3.558 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.173 -8.363 -3.608 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.067 -7.299 -3.278 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.610 -12.190 -6.681 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.816 -11.225 -8.062 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.261 -11.479 -7.428 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.476 -10.006 -6.099 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.622 -11.435 -4.802 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.595 -10.070 -5.197 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.234 -9.361 -4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.164 -10.247 -2.964 1.00 0.00 H new ATOM 18 N LEU A 2 -3.858 -8.027 -7.409 1.00 0.00 N ATOM 19 CA LEU A 2 -3.517 -6.787 -8.097 1.00 0.00 C ATOM 20 C LEU A 2 -2.765 -5.839 -7.166 1.00 0.00 C ATOM 21 O LEU A 2 -3.160 -5.635 -6.019 1.00 0.00 O ATOM 22 CB LEU A 2 -4.783 -6.112 -8.629 1.00 0.00 C ATOM 23 CG LEU A 2 -5.156 -6.482 -10.067 1.00 0.00 C ATOM 24 CD1 LEU A 2 -6.666 -6.477 -10.246 1.00 0.00 C ATOM 25 CD2 LEU A 2 -4.498 -5.525 -11.050 1.00 0.00 C ATOM 0 H LEU A 2 -4.856 -8.158 -7.246 1.00 0.00 H new ATOM 0 HA LEU A 2 -2.866 -7.030 -8.937 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.616 -6.370 -7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.653 -5.031 -8.569 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.791 -7.489 -10.269 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.911 -6.742 -11.274 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.115 -7.202 -9.567 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.055 -5.483 -10.025 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.774 -5.802 -12.068 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.834 -4.508 -10.848 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.415 -5.578 -10.940 1.00 0.00 H new ATOM 37 N PRO A 3 -1.664 -5.250 -7.655 1.00 0.00 N ATOM 38 CA PRO A 3 -0.847 -4.318 -6.870 1.00 0.00 C ATOM 39 C PRO A 3 -1.611 -3.048 -6.511 1.00 0.00 C ATOM 40 O PRO A 3 -1.785 -2.161 -7.348 1.00 0.00 O ATOM 41 CB PRO A 3 0.328 -3.993 -7.797 1.00 0.00 C ATOM 42 CG PRO A 3 -0.163 -4.307 -9.169 1.00 0.00 C ATOM 43 CD PRO A 3 -1.130 -5.446 -9.012 1.00 0.00 C ATOM 0 HA PRO A 3 -0.541 -4.750 -5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.619 -2.946 -7.712 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.205 -4.589 -7.546 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.650 -3.441 -9.617 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.662 -4.583 -9.825 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.918 -5.411 -9.764 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.635 -6.412 -9.114 1.00 0.00 H new ATOM 51 N LYS A 4 -2.071 -2.968 -5.266 1.00 0.00 N ATOM 52 CA LYS A 4 -2.824 -1.807 -4.806 1.00 0.00 C ATOM 53 C LYS A 4 -1.935 -0.571 -4.701 1.00 0.00 C ATOM 54 O LYS A 4 -0.765 -0.662 -4.331 1.00 0.00 O ATOM 55 CB LYS A 4 -3.467 -2.097 -3.449 1.00 0.00 C ATOM 56 CG LYS A 4 -2.511 -2.715 -2.441 1.00 0.00 C ATOM 57 CD LYS A 4 -2.746 -4.209 -2.294 1.00 0.00 C ATOM 58 CE LYS A 4 -1.683 -4.856 -1.423 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.377 -4.957 -2.130 1.00 0.00 N ATOM 0 H LYS A 4 -1.936 -3.691 -4.560 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.603 -1.605 -5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.864 -1.168 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.313 -2.769 -3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.483 -2.537 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.637 -2.229 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.730 -4.383 -1.859 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.746 -4.677 -3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.558 -4.275 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.013 -5.851 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.394 -4.738 -1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.255 -5.922 -2.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.357 -4.281 -2.920 1.00 0.00 H new ATOM 73 N LEU A 5 -2.509 0.584 -5.024 1.00 0.00 N ATOM 74 CA LEU A 5 -1.791 1.851 -4.963 1.00 0.00 C ATOM 75 C LEU A 5 -2.756 3.010 -4.706 1.00 0.00 C ATOM 76 O LEU A 5 -2.631 4.076 -5.308 1.00 0.00 O ATOM 77 CB LEU A 5 -1.032 2.091 -6.269 1.00 0.00 C ATOM 78 CG LEU A 5 -1.479 1.221 -7.444 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.758 1.769 -8.060 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.378 1.131 -8.489 1.00 0.00 C ATOM 0 H LEU A 5 -3.477 0.667 -5.333 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.080 1.800 -4.138 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.143 3.139 -6.549 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.030 1.919 -6.092 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.682 0.217 -7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.060 1.136 -8.895 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.548 1.780 -7.309 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.584 2.783 -8.418 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.713 0.508 -9.318 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.143 2.130 -8.857 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.513 0.691 -8.042 1.00 0.00 H new ATOM 92 N PRO A 6 -3.739 2.814 -3.808 1.00 0.00 N ATOM 93 CA PRO A 6 -4.731 3.845 -3.481 1.00 0.00 C ATOM 94 C PRO A 6 -4.208 4.871 -2.480 1.00 0.00 C ATOM 95 O PRO A 6 -3.142 4.694 -1.895 1.00 0.00 O ATOM 96 CB PRO A 6 -5.858 3.023 -2.863 1.00 0.00 C ATOM 97 CG PRO A 6 -5.148 1.915 -2.166 1.00 0.00 C ATOM 98 CD PRO A 6 -3.974 1.570 -3.042 1.00 0.00 C ATOM 0 HA PRO A 6 -5.021 4.435 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.452 3.617 -2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.541 2.645 -3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.819 2.224 -1.174 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.803 1.054 -2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.101 1.291 -2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.197 0.730 -3.699 1.00 0.00 H new ATOM 106 N ASP A 7 -4.972 5.943 -2.285 1.00 0.00 N ATOM 107 CA ASP A 7 -4.596 6.996 -1.345 1.00 0.00 C ATOM 108 C ASP A 7 -5.631 8.115 -1.341 1.00 0.00 C ATOM 109 O ASP A 7 -5.807 8.811 -2.341 1.00 0.00 O ATOM 110 CB ASP A 7 -3.216 7.558 -1.684 1.00 0.00 C ATOM 111 CG ASP A 7 -3.091 7.947 -3.145 1.00 0.00 C ATOM 112 OD1 ASP A 7 -4.134 8.041 -3.826 1.00 0.00 O ATOM 113 OD2 ASP A 7 -1.950 8.158 -3.608 1.00 0.00 O ATOM 0 H ASP A 7 -5.857 6.106 -2.766 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.557 6.556 -0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.019 8.430 -1.061 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.455 6.816 -1.442 1.00 0.00 H new ATOM 118 N ASP A 8 -6.313 8.284 -0.213 1.00 0.00 N ATOM 119 CA ASP A 8 -7.332 9.321 -0.086 1.00 0.00 C ATOM 120 C ASP A 8 -7.947 9.320 1.311 1.00 0.00 C ATOM 121 O ASP A 8 -9.143 9.559 1.473 1.00 0.00 O ATOM 122 CB ASP A 8 -8.428 9.119 -1.134 1.00 0.00 C ATOM 123 CG ASP A 8 -9.268 10.364 -1.339 1.00 0.00 C ATOM 124 OD1 ASP A 8 -8.712 11.478 -1.243 1.00 0.00 O ATOM 125 OD2 ASP A 8 -10.483 10.224 -1.595 1.00 0.00 O ATOM 0 H ASP A 8 -6.179 7.718 0.625 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.851 10.285 -0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.972 8.831 -2.081 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.073 8.295 -0.827 1.00 0.00 H new ATOM 130 N LYS A 9 -7.120 9.052 2.316 1.00 0.00 N ATOM 131 CA LYS A 9 -7.579 9.024 3.697 1.00 0.00 C ATOM 132 C LYS A 9 -8.855 8.198 3.829 1.00 0.00 C ATOM 133 O LYS A 9 -9.631 8.368 4.769 1.00 0.00 O ATOM 134 CB LYS A 9 -7.803 10.449 4.189 1.00 0.00 C ATOM 135 CG LYS A 9 -6.617 11.365 3.928 1.00 0.00 C ATOM 136 CD LYS A 9 -6.010 11.881 5.225 1.00 0.00 C ATOM 137 CE LYS A 9 -7.021 12.665 6.048 1.00 0.00 C ATOM 138 NZ LYS A 9 -6.919 12.346 7.500 1.00 0.00 N ATOM 0 H LYS A 9 -6.127 8.851 2.198 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.815 8.552 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.686 10.861 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.010 10.429 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.859 10.826 3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.936 12.208 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.637 11.041 5.811 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.154 12.517 4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.862 13.733 5.898 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.028 12.441 5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.624 12.900 8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.096 11.332 7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.966 12.584 7.842 1.00 0.00 H new ATOM 152 N VAL A 10 -9.052 7.295 2.875 1.00 0.00 N ATOM 153 CA VAL A 10 -10.215 6.418 2.857 1.00 0.00 C ATOM 154 C VAL A 10 -9.789 4.968 2.625 1.00 0.00 C ATOM 155 O VAL A 10 -10.621 4.067 2.527 1.00 0.00 O ATOM 156 CB VAL A 10 -11.192 6.836 1.746 1.00 0.00 C ATOM 157 CG1 VAL A 10 -12.259 5.773 1.536 1.00 0.00 C ATOM 158 CG2 VAL A 10 -11.825 8.181 2.066 1.00 0.00 C ATOM 0 H VAL A 10 -8.411 7.151 2.095 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.710 6.502 3.824 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.629 6.937 0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.939 6.091 0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.785 4.833 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.819 5.632 2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.513 8.459 1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -12.371 8.112 3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.046 8.938 2.153 1.00 0.00 H new ATOM 168 N LEU A 11 -8.479 4.762 2.533 1.00 0.00 N ATOM 169 CA LEU A 11 -7.909 3.444 2.305 1.00 0.00 C ATOM 170 C LEU A 11 -8.279 2.475 3.416 1.00 0.00 C ATOM 171 O LEU A 11 -9.087 2.790 4.290 1.00 0.00 O ATOM 172 CB LEU A 11 -6.387 3.552 2.206 1.00 0.00 C ATOM 173 CG LEU A 11 -5.878 4.696 1.331 1.00 0.00 C ATOM 174 CD1 LEU A 11 -4.620 5.304 1.927 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.621 4.200 -0.077 1.00 0.00 C ATOM 0 H LEU A 11 -7.785 5.505 2.615 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.318 3.059 1.371 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.980 3.673 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.996 2.613 1.815 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.642 5.473 1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.272 6.117 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.839 5.691 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.845 4.541 1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.259 5.023 -0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.872 3.408 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.547 3.811 -0.500 1.00 0.00 H new ATOM 187 N ILE A 12 -7.677 1.294 3.375 1.00 0.00 N ATOM 188 CA ILE A 12 -7.934 0.271 4.371 1.00 0.00 C ATOM 189 C ILE A 12 -6.652 -0.419 4.796 1.00 0.00 C ATOM 190 O ILE A 12 -6.079 -1.203 4.039 1.00 0.00 O ATOM 191 CB ILE A 12 -8.898 -0.820 3.867 1.00 0.00 C ATOM 192 CG1 ILE A 12 -9.037 -0.800 2.341 1.00 0.00 C ATOM 193 CG2 ILE A 12 -10.252 -0.682 4.535 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.498 -2.055 1.689 1.00 0.00 C ATOM 0 H ILE A 12 -7.005 1.023 2.658 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.389 0.796 5.211 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.472 -1.786 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.088 -0.681 2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.509 0.067 1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.920 -1.461 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.137 -0.782 5.614 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.673 0.296 4.304 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.623 -1.986 0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.440 -2.162 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.043 -2.922 2.062 1.00 0.00 H new ATOM 206 N ARG A 13 -6.222 -0.163 6.022 1.00 0.00 N ATOM 207 CA ARG A 13 -5.030 -0.807 6.540 1.00 0.00 C ATOM 208 C ARG A 13 -5.175 -2.316 6.389 1.00 0.00 C ATOM 209 O ARG A 13 -4.185 -3.049 6.378 1.00 0.00 O ATOM 210 CB ARG A 13 -4.819 -0.441 8.009 1.00 0.00 C ATOM 211 CG ARG A 13 -3.716 0.579 8.233 1.00 0.00 C ATOM 212 CD ARG A 13 -4.227 1.802 8.977 1.00 0.00 C ATOM 213 NE ARG A 13 -3.136 2.648 9.451 1.00 0.00 N ATOM 214 CZ ARG A 13 -3.218 3.430 10.523 1.00 0.00 C ATOM 215 NH1 ARG A 13 -4.340 3.478 11.230 1.00 0.00 N ATOM 216 NH2 ARG A 13 -2.177 4.165 10.889 1.00 0.00 N ATOM 0 H ARG A 13 -6.677 0.480 6.670 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.162 -0.465 5.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.752 -0.049 8.414 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.584 -1.346 8.569 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.905 0.120 8.799 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.301 0.884 7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.876 2.381 8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.834 1.484 9.825 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.260 2.639 8.929 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.143 2.914 10.951 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.400 4.079 12.052 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.313 4.131 10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.240 4.765 11.712 1.00 0.00 H new ATOM 230 N SER A 14 -6.433 -2.756 6.269 1.00 0.00 N ATOM 231 CA SER A 14 -6.779 -4.167 6.109 1.00 0.00 C ATOM 232 C SER A 14 -5.588 -5.002 5.678 1.00 0.00 C ATOM 233 O SER A 14 -4.870 -5.557 6.508 1.00 0.00 O ATOM 234 CB SER A 14 -7.907 -4.315 5.086 1.00 0.00 C ATOM 235 OG SER A 14 -9.120 -3.770 5.579 1.00 0.00 O ATOM 0 H SER A 14 -7.243 -2.136 6.281 1.00 0.00 H new ATOM 0 HA SER A 14 -7.107 -4.534 7.081 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.630 -3.813 4.159 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.049 -5.369 4.847 1.00 0.00 H new ATOM 0 HG SER A 14 -9.824 -3.876 4.905 1.00 0.00 H new ATOM 241 N ARG A 15 -5.387 -5.087 4.376 1.00 0.00 N ATOM 242 CA ARG A 15 -4.279 -5.859 3.834 1.00 0.00 C ATOM 243 C ARG A 15 -4.256 -5.774 2.321 1.00 0.00 C ATOM 244 O ARG A 15 -3.896 -6.728 1.634 1.00 0.00 O ATOM 245 CB ARG A 15 -4.375 -7.317 4.279 1.00 0.00 C ATOM 246 CG ARG A 15 -5.736 -7.941 4.017 1.00 0.00 C ATOM 247 CD ARG A 15 -5.697 -9.451 4.181 1.00 0.00 C ATOM 248 NE ARG A 15 -4.771 -10.077 3.242 1.00 0.00 N ATOM 249 CZ ARG A 15 -4.827 -11.359 2.897 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.772 -12.141 3.399 1.00 0.00 N ATOM 251 NH2 ARG A 15 -3.941 -11.857 2.046 1.00 0.00 N ATOM 0 H ARG A 15 -5.973 -4.634 3.675 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.350 -5.437 4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.612 -7.898 3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.154 -7.379 5.345 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.470 -7.518 4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.063 -7.692 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.402 -9.698 5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.697 -9.858 4.031 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.040 -9.498 2.828 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.457 -11.759 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.814 -13.125 3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.215 -11.256 1.655 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.985 -12.841 1.782 1.00 0.00 H new ATOM 265 N SER A 16 -4.640 -4.618 1.817 1.00 0.00 N ATOM 266 CA SER A 16 -4.669 -4.386 0.377 1.00 0.00 C ATOM 267 C SER A 16 -4.881 -2.912 0.065 1.00 0.00 C ATOM 268 O SER A 16 -5.707 -2.559 -0.777 1.00 0.00 O ATOM 269 CB SER A 16 -5.770 -5.223 -0.274 1.00 0.00 C ATOM 270 OG SER A 16 -6.406 -6.059 0.676 1.00 0.00 O ATOM 0 H SER A 16 -4.937 -3.821 2.380 1.00 0.00 H new ATOM 0 HA SER A 16 -3.705 -4.687 -0.032 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.507 -4.565 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.344 -5.832 -1.071 1.00 0.00 H new ATOM 0 HG SER A 16 -7.107 -6.582 0.234 1.00 0.00 H new ATOM 276 N ASN A 17 -4.131 -2.053 0.745 1.00 0.00 N ATOM 277 CA ASN A 17 -4.242 -0.621 0.536 1.00 0.00 C ATOM 278 C ASN A 17 -2.973 0.092 0.988 1.00 0.00 C ATOM 279 O ASN A 17 -2.373 -0.264 2.003 1.00 0.00 O ATOM 280 CB ASN A 17 -5.449 -0.077 1.296 1.00 0.00 C ATOM 281 CG ASN A 17 -6.557 0.382 0.367 1.00 0.00 C ATOM 282 OD1 ASN A 17 -7.188 1.414 0.592 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.802 -0.391 -0.685 1.00 0.00 N ATOM 0 H ASN A 17 -3.441 -2.326 1.445 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.376 -0.436 -0.530 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.834 -0.849 1.963 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.135 0.758 1.923 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.538 -0.137 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.254 -1.239 -0.834 1.00 0.00 H new ATOM 290 N CYS A 18 -2.568 1.101 0.227 1.00 0.00 N ATOM 291 CA CYS A 18 -1.370 1.868 0.545 1.00 0.00 C ATOM 292 C CYS A 18 -1.732 3.310 0.874 1.00 0.00 C ATOM 293 O CYS A 18 -2.541 3.925 0.187 1.00 0.00 O ATOM 294 CB CYS A 18 -0.387 1.827 -0.631 1.00 0.00 C ATOM 295 SG CYS A 18 -0.772 0.560 -1.885 1.00 0.00 S ATOM 0 H CYS A 18 -3.053 1.408 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.895 1.421 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.373 2.805 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.616 1.647 -0.245 1.00 0.00 H new ATOM 300 N PRO A 19 -1.138 3.869 1.935 1.00 0.00 N ATOM 301 CA PRO A 19 -1.406 5.243 2.347 1.00 0.00 C ATOM 302 C PRO A 19 -1.148 6.229 1.213 1.00 0.00 C ATOM 303 O PRO A 19 -1.158 5.855 0.041 1.00 0.00 O ATOM 304 CB PRO A 19 -0.434 5.483 3.514 1.00 0.00 C ATOM 305 CG PRO A 19 0.543 4.359 3.463 1.00 0.00 C ATOM 306 CD PRO A 19 -0.165 3.211 2.808 1.00 0.00 C ATOM 0 HA PRO A 19 -2.448 5.390 2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.070 6.444 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.963 5.499 4.467 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.431 4.642 2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.877 4.089 4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.524 2.584 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.652 2.568 3.541 1.00 0.00 H new ATOM 314 N LYS A 20 -0.912 7.485 1.566 1.00 0.00 N ATOM 315 CA LYS A 20 -0.643 8.521 0.578 1.00 0.00 C ATOM 316 C LYS A 20 0.840 8.540 0.216 1.00 0.00 C ATOM 317 O LYS A 20 1.695 8.342 1.078 1.00 0.00 O ATOM 318 CB LYS A 20 -1.042 9.878 1.138 1.00 0.00 C ATOM 319 CG LYS A 20 -0.372 10.170 2.465 1.00 0.00 C ATOM 320 CD LYS A 20 -0.471 11.640 2.836 1.00 0.00 C ATOM 321 CE LYS A 20 -0.214 11.857 4.318 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.478 12.073 5.074 1.00 0.00 N ATOM 0 H LYS A 20 -0.901 7.812 2.532 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.224 8.307 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.779 10.656 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.124 9.913 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.834 9.566 3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.677 9.878 2.415 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.250 12.213 2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.461 12.016 2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.310 10.993 4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.440 12.719 4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.260 12.217 6.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.966 12.913 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.092 11.240 4.969 1.00 0.00 H new ATOM 336 N GLY A 21 1.137 8.778 -1.057 1.00 0.00 N ATOM 337 CA GLY A 21 2.522 8.812 -1.497 1.00 0.00 C ATOM 338 C GLY A 21 3.346 7.764 -0.783 1.00 0.00 C ATOM 339 O GLY A 21 4.296 8.084 -0.066 1.00 0.00 O ATOM 0 H GLY A 21 0.448 8.947 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.569 8.645 -2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.942 9.800 -1.309 1.00 0.00 H new ATOM 343 N LYS A 22 2.950 6.513 -0.953 1.00 0.00 N ATOM 344 CA LYS A 22 3.614 5.398 -0.299 1.00 0.00 C ATOM 345 C LYS A 22 4.485 4.601 -1.263 1.00 0.00 C ATOM 346 O LYS A 22 4.787 5.048 -2.370 1.00 0.00 O ATOM 347 CB LYS A 22 2.556 4.496 0.329 1.00 0.00 C ATOM 348 CG LYS A 22 1.241 4.528 -0.419 1.00 0.00 C ATOM 349 CD LYS A 22 1.420 4.129 -1.877 1.00 0.00 C ATOM 350 CE LYS A 22 1.870 2.686 -2.013 1.00 0.00 C ATOM 351 NZ LYS A 22 3.048 2.541 -2.905 1.00 0.00 N ATOM 0 H LYS A 22 2.164 6.243 -1.545 1.00 0.00 H new ATOM 0 HA LYS A 22 4.277 5.795 0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.928 3.472 0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.389 4.803 1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.532 3.853 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.814 5.529 -0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.480 4.269 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.153 4.785 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.114 2.290 -1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.047 2.087 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.651 1.767 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.728 2.326 -3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.591 3.428 -2.910 1.00 0.00 H new ATOM 365 N VAL A 23 4.889 3.418 -0.817 1.00 0.00 N ATOM 366 CA VAL A 23 5.730 2.531 -1.589 1.00 0.00 C ATOM 367 C VAL A 23 5.663 1.111 -1.037 1.00 0.00 C ATOM 368 O VAL A 23 6.054 0.862 0.100 1.00 0.00 O ATOM 369 CB VAL A 23 7.178 3.002 -1.555 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.484 3.813 -2.795 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.458 3.808 -0.295 1.00 0.00 C ATOM 0 H VAL A 23 4.636 3.050 0.100 1.00 0.00 H new ATOM 0 HA VAL A 23 5.366 2.540 -2.616 1.00 0.00 H new ATOM 0 HB VAL A 23 7.830 2.128 -1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.521 4.147 -2.765 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.327 3.197 -3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.825 4.680 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.498 4.133 -0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.805 4.681 -0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.271 3.189 0.582 1.00 0.00 H new ATOM 381 N TRP A 24 5.167 0.176 -1.827 1.00 0.00 N ATOM 382 CA TRP A 24 5.058 -1.195 -1.369 1.00 0.00 C ATOM 383 C TRP A 24 6.426 -1.822 -1.172 1.00 0.00 C ATOM 384 O TRP A 24 7.450 -1.286 -1.596 1.00 0.00 O ATOM 385 CB TRP A 24 4.226 -2.000 -2.358 1.00 0.00 C ATOM 386 CG TRP A 24 4.409 -3.492 -2.312 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.256 -4.239 -3.075 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.706 -4.420 -1.486 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.108 -5.573 -2.786 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.163 -5.710 -1.813 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.736 -4.286 -0.503 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.675 -6.853 -1.193 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.256 -5.421 0.119 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.723 -6.688 -0.229 1.00 0.00 C ATOM 0 H TRP A 24 4.837 0.339 -2.778 1.00 0.00 H new ATOM 0 HA TRP A 24 4.559 -1.200 -0.400 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.173 -1.777 -2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.461 -1.656 -3.365 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.946 -3.839 -3.803 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.621 -6.336 -3.227 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.363 -3.310 -0.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.035 -7.835 -1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.505 -5.326 0.889 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.323 -7.556 0.274 1.00 0.00 H new ATOM 405 N ASN A 25 6.417 -2.955 -0.500 1.00 0.00 N ATOM 406 CA ASN A 25 7.632 -3.697 -0.190 1.00 0.00 C ATOM 407 C ASN A 25 7.343 -5.188 -0.232 1.00 0.00 C ATOM 408 O ASN A 25 6.216 -5.589 -0.473 1.00 0.00 O ATOM 409 CB ASN A 25 8.150 -3.300 1.197 1.00 0.00 C ATOM 410 CG ASN A 25 9.599 -3.693 1.418 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.489 -3.273 0.679 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.841 -4.501 2.444 1.00 0.00 N ATOM 0 H ASN A 25 5.565 -3.393 -0.150 1.00 0.00 H new ATOM 0 HA ASN A 25 8.396 -3.460 -0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.047 -2.222 1.323 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.530 -3.771 1.960 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.796 -4.798 2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.072 -4.825 3.031 1.00 0.00 H new ATOM 419 N GLY A 26 8.358 -6.003 -0.002 1.00 0.00 N ATOM 420 CA GLY A 26 8.174 -7.442 -0.029 1.00 0.00 C ATOM 421 C GLY A 26 6.784 -7.894 0.402 1.00 0.00 C ATOM 422 O GLY A 26 6.278 -8.895 -0.105 1.00 0.00 O ATOM 0 H GLY A 26 9.309 -5.696 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.367 -7.804 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.915 -7.906 0.623 1.00 0.00 H new ATOM 426 N PHE A 27 6.161 -7.174 1.341 1.00 0.00 N ATOM 427 CA PHE A 27 4.842 -7.543 1.815 1.00 0.00 C ATOM 428 C PHE A 27 4.154 -6.391 2.544 1.00 0.00 C ATOM 429 O PHE A 27 3.613 -6.590 3.632 1.00 0.00 O ATOM 430 CB PHE A 27 4.953 -8.742 2.748 1.00 0.00 C ATOM 431 CG PHE A 27 6.318 -8.907 3.352 1.00 0.00 C ATOM 432 CD1 PHE A 27 6.977 -7.822 3.907 1.00 0.00 C ATOM 433 CD2 PHE A 27 6.943 -10.143 3.361 1.00 0.00 C ATOM 434 CE1 PHE A 27 8.233 -7.966 4.462 1.00 0.00 C ATOM 435 CE2 PHE A 27 8.200 -10.295 3.915 1.00 0.00 C ATOM 436 CZ PHE A 27 8.846 -9.205 4.466 1.00 0.00 C ATOM 0 H PHE A 27 6.553 -6.340 1.779 1.00 0.00 H new ATOM 0 HA PHE A 27 4.235 -7.796 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.220 -8.638 3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.697 -9.647 2.196 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.502 -6.852 3.905 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.442 -10.998 2.930 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.736 -7.112 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.677 -11.264 3.917 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.829 -9.321 4.899 1.00 0.00 H new ATOM 446 N ASP A 28 4.168 -5.188 1.968 1.00 0.00 N ATOM 447 CA ASP A 28 3.528 -4.043 2.632 1.00 0.00 C ATOM 448 C ASP A 28 3.451 -2.822 1.733 1.00 0.00 C ATOM 449 O ASP A 28 4.450 -2.406 1.162 1.00 0.00 O ATOM 450 CB ASP A 28 4.294 -3.667 3.889 1.00 0.00 C ATOM 451 CG ASP A 28 3.900 -4.505 5.090 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.726 -4.926 5.160 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.766 -4.742 5.958 1.00 0.00 O ATOM 0 H ASP A 28 4.601 -4.980 1.068 1.00 0.00 H new ATOM 0 HA ASP A 28 2.513 -4.355 2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.362 -3.782 3.706 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.121 -2.615 4.113 1.00 0.00 H new ATOM 458 N CYS A 29 2.255 -2.253 1.615 1.00 0.00 N ATOM 459 CA CYS A 29 2.040 -1.077 0.778 1.00 0.00 C ATOM 460 C CYS A 29 2.007 0.194 1.615 1.00 0.00 C ATOM 461 O CYS A 29 0.950 0.584 2.108 1.00 0.00 O ATOM 462 CB CYS A 29 0.718 -1.212 0.038 1.00 0.00 C ATOM 463 SG CYS A 29 0.773 -0.744 -1.719 1.00 0.00 S ATOM 0 H CYS A 29 1.417 -2.589 2.090 1.00 0.00 H new ATOM 0 HA CYS A 29 2.866 -1.011 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.380 -2.246 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.027 -0.595 0.540 1.00 0.00 H new ATOM 468 N LYS A 30 3.153 0.853 1.759 1.00 0.00 N ATOM 469 CA LYS A 30 3.218 2.099 2.532 1.00 0.00 C ATOM 470 C LYS A 30 4.495 2.865 2.254 1.00 0.00 C ATOM 471 O LYS A 30 5.430 2.351 1.653 1.00 0.00 O ATOM 472 CB LYS A 30 3.097 1.873 4.042 1.00 0.00 C ATOM 473 CG LYS A 30 2.758 0.457 4.451 1.00 0.00 C ATOM 474 CD LYS A 30 1.277 0.311 4.771 1.00 0.00 C ATOM 475 CE LYS A 30 0.811 -1.125 4.588 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.390 -1.435 5.414 1.00 0.00 N ATOM 0 H LYS A 30 4.042 0.554 1.358 1.00 0.00 H new ATOM 0 HA LYS A 30 2.359 2.685 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.038 2.156 4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.331 2.542 4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.028 -0.230 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.350 0.177 5.323 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.092 0.628 5.797 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.696 0.969 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.582 -1.300 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.620 -1.805 4.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.673 -2.424 5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.166 -1.294 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.171 -0.804 5.142 1.00 0.00 H new ATOM 490 N SER A 31 4.522 4.101 2.701 1.00 0.00 N ATOM 491 CA SER A 31 5.680 4.964 2.505 1.00 0.00 C ATOM 492 C SER A 31 6.986 4.220 2.751 1.00 0.00 C ATOM 493 O SER A 31 6.995 3.102 3.266 1.00 0.00 O ATOM 494 CB SER A 31 5.593 6.192 3.413 1.00 0.00 C ATOM 495 OG SER A 31 4.667 5.983 4.464 1.00 0.00 O ATOM 0 H SER A 31 3.752 4.539 3.207 1.00 0.00 H new ATOM 0 HA SER A 31 5.673 5.289 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.576 6.411 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.293 7.061 2.827 1.00 0.00 H new ATOM 0 HG SER A 31 4.948 6.491 5.254 1.00 0.00 H new ATOM 501 N PRO A 32 8.113 4.845 2.371 1.00 0.00 N ATOM 502 CA PRO A 32 9.444 4.259 2.535 1.00 0.00 C ATOM 503 C PRO A 32 9.914 4.283 3.975 1.00 0.00 C ATOM 504 O PRO A 32 10.973 3.751 4.304 1.00 0.00 O ATOM 505 CB PRO A 32 10.330 5.150 1.667 1.00 0.00 C ATOM 506 CG PRO A 32 9.646 6.472 1.675 1.00 0.00 C ATOM 507 CD PRO A 32 8.171 6.181 1.748 1.00 0.00 C ATOM 0 HA PRO A 32 9.464 3.207 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.339 5.222 2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.420 4.755 0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.967 7.071 2.527 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.887 7.040 0.777 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.644 6.925 2.345 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.712 6.183 0.759 1.00 0.00 H new ATOM 515 N PHE A 33 9.118 4.896 4.833 1.00 0.00 N ATOM 516 CA PHE A 33 9.454 4.980 6.239 1.00 0.00 C ATOM 517 C PHE A 33 9.092 3.683 6.955 1.00 0.00 C ATOM 518 O PHE A 33 9.441 3.490 8.120 1.00 0.00 O ATOM 519 CB PHE A 33 8.731 6.152 6.896 1.00 0.00 C ATOM 520 CG PHE A 33 8.168 7.153 5.924 1.00 0.00 C ATOM 521 CD1 PHE A 33 8.960 7.699 4.927 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.843 7.550 6.014 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.441 8.623 4.038 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.318 8.472 5.129 1.00 0.00 C ATOM 525 CZ PHE A 33 7.118 9.010 4.139 1.00 0.00 C ATOM 0 H PHE A 33 8.236 5.342 4.579 1.00 0.00 H new ATOM 0 HA PHE A 33 10.529 5.140 6.320 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.919 5.764 7.512 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.424 6.662 7.565 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.994 7.400 4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.213 7.133 6.786 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.069 9.042 3.266 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.284 8.772 5.211 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.710 9.731 3.446 1.00 0.00 H new ATOM 535 N ALA A 34 8.383 2.799 6.255 1.00 0.00 N ATOM 536 CA ALA A 34 7.974 1.527 6.844 1.00 0.00 C ATOM 537 C ALA A 34 8.764 0.356 6.273 1.00 0.00 C ATOM 538 O ALA A 34 8.249 -0.754 6.152 1.00 0.00 O ATOM 539 CB ALA A 34 6.481 1.308 6.653 1.00 0.00 C ATOM 0 H ALA A 34 8.083 2.938 5.290 1.00 0.00 H new ATOM 0 HA ALA A 34 8.190 1.576 7.911 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.193 0.355 7.098 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.930 2.115 7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.248 1.296 5.588 1.00 0.00 H new ATOM 545 N PHE A 35 10.023 0.613 5.949 1.00 0.00 N ATOM 546 CA PHE A 35 10.909 -0.418 5.408 1.00 0.00 C ATOM 547 C PHE A 35 12.358 -0.149 5.803 1.00 0.00 C ATOM 548 O PHE A 35 13.287 -0.611 5.142 1.00 0.00 O ATOM 549 CB PHE A 35 10.801 -0.494 3.881 1.00 0.00 C ATOM 550 CG PHE A 35 9.400 -0.353 3.358 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.428 -1.287 3.677 1.00 0.00 C ATOM 552 CD2 PHE A 35 9.059 0.713 2.546 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.139 -1.157 3.195 1.00 0.00 C ATOM 554 CE2 PHE A 35 7.772 0.849 2.060 1.00 0.00 C ATOM 555 CZ PHE A 35 6.811 -0.087 2.386 1.00 0.00 C ATOM 0 H PHE A 35 10.459 1.529 6.050 1.00 0.00 H new ATOM 0 HA PHE A 35 10.595 -1.373 5.830 1.00 0.00 H new ATOM 0 HB2 PHE A 35 11.421 0.289 3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 35 11.208 -1.448 3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.680 -2.126 4.309 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.807 1.448 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.389 -1.891 3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 35 7.519 1.686 1.426 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.804 0.017 2.009 1.00 0.00 H new ATOM 565 N SER A 36 12.542 0.605 6.882 1.00 0.00 N ATOM 566 CA SER A 36 13.879 0.937 7.362 1.00 0.00 C ATOM 567 C SER A 36 13.809 1.650 8.707 1.00 0.00 C ATOM 568 O SER A 36 14.419 1.148 9.674 1.00 0.00 O ATOM 569 CB SER A 36 14.605 1.816 6.340 1.00 0.00 C ATOM 570 OG SER A 36 15.123 2.987 6.947 1.00 0.00 O ATOM 571 OXT SER A 36 13.146 2.705 8.782 1.00 0.00 O ATOM 0 H SER A 36 11.784 0.997 7.440 1.00 0.00 H new ATOM 0 HA SER A 36 14.435 0.009 7.492 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.417 1.251 5.882 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.918 2.091 5.540 1.00 0.00 H new ATOM 0 HG SER A 36 15.583 3.529 6.272 1.00 0.00 H new TER 577 SER A 36