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+ 164:sc= 0.918 (180deg=0.786) 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 180:sc= -0.0329 USER MOD Single : A 17 ASN : amide:sc= -11.2! C(o=-11!,f=-23!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= -4.26! (180deg=-4.61!) USER MOD Single : A 25 ASN : amide:sc= -1.03 X(o=-1,f=-0.93) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -166:sc= -0.641! USER MOD Single : A 36 SER OG : rot -14:sc= 0.913 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.159 -6.699 -10.070 1.00 0.00 N ATOM 2 CA GLU A 1 -5.963 -6.152 -8.702 1.00 0.00 C ATOM 3 C GLU A 1 -4.842 -6.885 -7.970 1.00 0.00 C ATOM 4 O GLU A 1 -5.078 -7.563 -6.971 1.00 0.00 O ATOM 5 CB GLU A 1 -7.275 -6.289 -7.930 1.00 0.00 C ATOM 6 CG GLU A 1 -7.139 -6.001 -6.444 1.00 0.00 C ATOM 7 CD GLU A 1 -6.154 -4.885 -6.154 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.254 -3.822 -6.802 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.282 -5.076 -5.280 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.927 -6.182 -10.544 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.280 -6.591 -10.616 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.407 -7.707 -10.009 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.677 -5.103 -8.774 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.011 -5.609 -8.358 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.661 -7.300 -8.062 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.115 -5.734 -6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.818 -6.907 -5.930 1.00 0.00 H new ATOM 18 N LEU A 2 -3.622 -6.740 -8.476 1.00 0.00 N ATOM 19 CA LEU A 2 -2.461 -7.385 -7.872 1.00 0.00 C ATOM 20 C LEU A 2 -1.540 -6.359 -7.226 1.00 0.00 C ATOM 21 O LEU A 2 -1.302 -6.399 -6.019 1.00 0.00 O ATOM 22 CB LEU A 2 -1.695 -8.202 -8.914 1.00 0.00 C ATOM 23 CG LEU A 2 -2.345 -8.269 -10.297 1.00 0.00 C ATOM 24 CD1 LEU A 2 -1.309 -8.616 -11.354 1.00 0.00 C ATOM 25 CD2 LEU A 2 -3.479 -9.283 -10.304 1.00 0.00 C ATOM 0 H LEU A 2 -3.411 -6.181 -9.303 1.00 0.00 H new ATOM 0 HA LEU A 2 -2.820 -8.059 -7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.696 -7.780 -9.020 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.574 -9.218 -8.538 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.761 -7.289 -10.532 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.788 -8.660 -12.332 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.531 -7.853 -11.365 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.865 -9.584 -11.124 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.930 -9.318 -11.296 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.088 -10.268 -10.049 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.233 -8.991 -9.573 1.00 0.00 H new ATOM 37 N PRO A 3 -1.010 -5.417 -8.021 1.00 0.00 N ATOM 38 CA PRO A 3 -0.121 -4.378 -7.523 1.00 0.00 C ATOM 39 C PRO A 3 -0.890 -3.145 -7.066 1.00 0.00 C ATOM 40 O PRO A 3 -1.020 -2.169 -7.806 1.00 0.00 O ATOM 41 CB PRO A 3 0.723 -4.069 -8.753 1.00 0.00 C ATOM 42 CG PRO A 3 -0.206 -4.266 -9.906 1.00 0.00 C ATOM 43 CD PRO A 3 -1.239 -5.281 -9.471 1.00 0.00 C ATOM 0 HA PRO A 3 0.456 -4.684 -6.650 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.108 -3.050 -8.724 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.584 -4.733 -8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.682 -3.325 -10.183 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.337 -4.619 -10.783 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -2.251 -4.939 -9.686 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.108 -6.232 -9.988 1.00 0.00 H new ATOM 51 N LYS A 4 -1.412 -3.203 -5.845 1.00 0.00 N ATOM 52 CA LYS A 4 -2.185 -2.101 -5.288 1.00 0.00 C ATOM 53 C LYS A 4 -1.380 -0.808 -5.259 1.00 0.00 C ATOM 54 O LYS A 4 -0.190 -0.804 -4.944 1.00 0.00 O ATOM 55 CB LYS A 4 -2.660 -2.443 -3.878 1.00 0.00 C ATOM 56 CG LYS A 4 -1.529 -2.776 -2.923 1.00 0.00 C ATOM 57 CD LYS A 4 -1.503 -4.256 -2.594 1.00 0.00 C ATOM 58 CE LYS A 4 -0.370 -4.967 -3.315 1.00 0.00 C ATOM 59 NZ LYS A 4 0.324 -5.943 -2.429 1.00 0.00 N ATOM 0 H LYS A 4 -1.313 -4.004 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.049 -1.949 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.226 -1.601 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.344 -3.291 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.577 -2.483 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.644 -2.199 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.391 -4.389 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.454 -4.709 -2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.764 -5.486 -4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.348 -4.232 -3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.895 -6.592 -3.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.943 -5.432 -1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.381 -6.487 -1.893 1.00 0.00 H new ATOM 73 N LEU A 5 -2.051 0.288 -5.582 1.00 0.00 N ATOM 74 CA LEU A 5 -1.429 1.603 -5.592 1.00 0.00 C ATOM 75 C LEU A 5 -2.466 2.701 -5.394 1.00 0.00 C ATOM 76 O LEU A 5 -2.447 3.713 -6.096 1.00 0.00 O ATOM 77 CB LEU A 5 -0.696 1.824 -6.910 1.00 0.00 C ATOM 78 CG LEU A 5 0.459 0.865 -7.165 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.009 1.058 -8.568 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.546 1.068 -6.122 1.00 0.00 C ATOM 0 H LEU A 5 -3.037 0.291 -5.843 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.718 1.646 -4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.412 1.735 -7.727 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.314 2.845 -6.931 1.00 0.00 H new ATOM 0 HG LEU A 5 0.093 -0.158 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.834 0.365 -8.734 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.222 0.866 -9.297 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.367 2.081 -8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.367 0.377 -6.313 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.914 2.093 -6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.137 0.880 -5.129 1.00 0.00 H new ATOM 92 N PRO A 6 -3.398 2.519 -4.444 1.00 0.00 N ATOM 93 CA PRO A 6 -4.443 3.496 -4.173 1.00 0.00 C ATOM 94 C PRO A 6 -4.052 4.487 -3.084 1.00 0.00 C ATOM 95 O PRO A 6 -2.963 4.404 -2.517 1.00 0.00 O ATOM 96 CB PRO A 6 -5.565 2.595 -3.695 1.00 0.00 C ATOM 97 CG PRO A 6 -4.861 1.572 -2.874 1.00 0.00 C ATOM 98 CD PRO A 6 -3.530 1.346 -3.551 1.00 0.00 C ATOM 0 HA PRO A 6 -4.682 4.122 -5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.300 3.146 -3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.100 2.142 -4.530 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.725 1.919 -1.850 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.436 0.647 -2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.715 1.296 -2.829 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.517 0.411 -4.111 1.00 0.00 H new ATOM 106 N ASP A 7 -4.950 5.420 -2.791 1.00 0.00 N ATOM 107 CA ASP A 7 -4.707 6.423 -1.761 1.00 0.00 C ATOM 108 C ASP A 7 -5.889 7.381 -1.647 1.00 0.00 C ATOM 109 O ASP A 7 -6.330 7.957 -2.642 1.00 0.00 O ATOM 110 CB ASP A 7 -3.423 7.201 -2.062 1.00 0.00 C ATOM 111 CG ASP A 7 -3.325 7.620 -3.515 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.457 6.743 -4.397 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.116 8.823 -3.773 1.00 0.00 O ATOM 0 H ASP A 7 -5.855 5.503 -3.253 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.589 5.907 -0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.382 8.087 -1.428 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.561 6.586 -1.806 1.00 0.00 H new ATOM 118 N ASP A 8 -6.399 7.546 -0.432 1.00 0.00 N ATOM 119 CA ASP A 8 -7.532 8.433 -0.194 1.00 0.00 C ATOM 120 C ASP A 8 -7.825 8.554 1.299 1.00 0.00 C ATOM 121 O ASP A 8 -8.960 8.362 1.733 1.00 0.00 O ATOM 122 CB ASP A 8 -8.771 7.920 -0.930 1.00 0.00 C ATOM 123 CG ASP A 8 -9.322 6.646 -0.318 1.00 0.00 C ATOM 124 OD1 ASP A 8 -8.577 5.646 -0.256 1.00 0.00 O ATOM 125 OD2 ASP A 8 -10.499 6.650 0.101 1.00 0.00 O ATOM 0 H ASP A 8 -6.047 7.078 0.403 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.275 9.421 -0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.543 8.690 -0.916 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.520 7.739 -1.975 1.00 0.00 H new ATOM 130 N LYS A 9 -6.794 8.878 2.075 1.00 0.00 N ATOM 131 CA LYS A 9 -6.936 9.030 3.518 1.00 0.00 C ATOM 132 C LYS A 9 -7.963 8.048 4.067 1.00 0.00 C ATOM 133 O LYS A 9 -8.699 8.358 5.005 1.00 0.00 O ATOM 134 CB LYS A 9 -7.344 10.460 3.854 1.00 0.00 C ATOM 135 CG LYS A 9 -6.730 11.501 2.933 1.00 0.00 C ATOM 136 CD LYS A 9 -7.799 12.342 2.252 1.00 0.00 C ATOM 137 CE LYS A 9 -7.321 12.875 0.910 1.00 0.00 C ATOM 138 NZ LYS A 9 -8.458 13.180 -0.002 1.00 0.00 N ATOM 0 H LYS A 9 -5.849 9.040 1.726 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.974 8.815 3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.430 10.540 3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.054 10.680 4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.066 12.149 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.119 11.006 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.697 11.742 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.074 13.176 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.729 13.777 1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.665 12.142 0.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.091 13.541 -0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.008 12.314 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.070 13.899 0.435 1.00 0.00 H new ATOM 152 N VAL A 10 -8.006 6.864 3.469 1.00 0.00 N ATOM 153 CA VAL A 10 -8.940 5.828 3.882 1.00 0.00 C ATOM 154 C VAL A 10 -8.361 4.444 3.604 1.00 0.00 C ATOM 155 O VAL A 10 -8.013 3.711 4.529 1.00 0.00 O ATOM 156 CB VAL A 10 -10.294 5.987 3.156 1.00 0.00 C ATOM 157 CG1 VAL A 10 -11.075 4.681 3.146 1.00 0.00 C ATOM 158 CG2 VAL A 10 -11.111 7.098 3.800 1.00 0.00 C ATOM 0 H VAL A 10 -7.401 6.598 2.692 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.106 5.933 4.954 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.091 6.257 2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.023 4.828 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.495 3.914 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.267 4.364 4.171 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.063 7.199 3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.295 6.855 4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.561 8.037 3.737 1.00 0.00 H new ATOM 168 N LEU A 11 -8.247 4.111 2.321 1.00 0.00 N ATOM 169 CA LEU A 11 -7.704 2.823 1.882 1.00 0.00 C ATOM 170 C LEU A 11 -8.131 1.680 2.804 1.00 0.00 C ATOM 171 O LEU A 11 -8.985 1.850 3.673 1.00 0.00 O ATOM 172 CB LEU A 11 -6.168 2.873 1.777 1.00 0.00 C ATOM 173 CG LEU A 11 -5.451 3.884 2.678 1.00 0.00 C ATOM 174 CD1 LEU A 11 -4.296 3.215 3.410 1.00 0.00 C ATOM 175 CD2 LEU A 11 -4.949 5.063 1.857 1.00 0.00 C ATOM 0 H LEU A 11 -8.527 4.724 1.555 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.116 2.628 0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.779 1.880 2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.904 3.092 0.742 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.161 4.255 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.796 3.946 4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.678 2.400 4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.585 2.820 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.442 5.772 2.511 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.252 4.707 1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.793 5.555 1.373 1.00 0.00 H new ATOM 187 N ILE A 12 -7.533 0.508 2.600 1.00 0.00 N ATOM 188 CA ILE A 12 -7.845 -0.659 3.409 1.00 0.00 C ATOM 189 C ILE A 12 -6.576 -1.323 3.918 1.00 0.00 C ATOM 190 O ILE A 12 -5.886 -2.017 3.170 1.00 0.00 O ATOM 191 CB ILE A 12 -8.651 -1.717 2.634 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.339 -1.674 1.140 1.00 0.00 C ATOM 193 CG2 ILE A 12 -10.138 -1.543 2.879 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.874 -3.005 0.595 1.00 0.00 C ATOM 0 H ILE A 12 -6.829 0.345 1.880 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.447 -0.291 4.239 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.353 -2.698 3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.230 -1.357 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.570 -0.924 0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.690 -2.301 2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.347 -1.651 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.448 -0.552 2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.668 -2.910 -0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.966 -3.313 1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.652 -3.753 0.749 1.00 0.00 H new ATOM 206 N ARG A 13 -6.283 -1.133 5.195 1.00 0.00 N ATOM 207 CA ARG A 13 -5.108 -1.743 5.794 1.00 0.00 C ATOM 208 C ARG A 13 -5.147 -3.251 5.580 1.00 0.00 C ATOM 209 O ARG A 13 -4.124 -3.930 5.677 1.00 0.00 O ATOM 210 CB ARG A 13 -5.049 -1.427 7.288 1.00 0.00 C ATOM 211 CG ARG A 13 -3.978 -0.414 7.656 1.00 0.00 C ATOM 212 CD ARG A 13 -3.814 -0.301 9.162 1.00 0.00 C ATOM 213 NE ARG A 13 -2.550 0.329 9.528 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.269 0.757 10.754 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.161 0.625 11.727 1.00 0.00 N ATOM 216 NH2 ARG A 13 -1.096 1.319 11.009 1.00 0.00 N ATOM 0 H ARG A 13 -6.840 -0.564 5.833 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.216 -1.336 5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.020 -1.049 7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.868 -2.350 7.839 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.029 -0.706 7.206 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.240 0.560 7.243 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.640 0.278 9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.867 -1.294 9.608 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.843 0.447 8.802 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.065 0.194 11.535 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.943 0.954 12.667 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.408 1.423 10.264 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.882 1.647 11.951 1.00 0.00 H new ATOM 230 N SER A 14 -6.347 -3.758 5.286 1.00 0.00 N ATOM 231 CA SER A 14 -6.565 -5.181 5.045 1.00 0.00 C ATOM 232 C SER A 14 -5.302 -5.859 4.544 1.00 0.00 C ATOM 233 O SER A 14 -4.539 -6.431 5.322 1.00 0.00 O ATOM 234 CB SER A 14 -7.694 -5.375 4.032 1.00 0.00 C ATOM 235 OG SER A 14 -8.920 -5.667 4.681 1.00 0.00 O ATOM 0 H SER A 14 -7.192 -3.192 5.209 1.00 0.00 H new ATOM 0 HA SER A 14 -6.843 -5.641 5.993 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.804 -4.474 3.429 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.439 -6.186 3.350 1.00 0.00 H new ATOM 0 HG SER A 14 -9.625 -5.785 4.011 1.00 0.00 H new ATOM 241 N ARG A 15 -5.088 -5.789 3.243 1.00 0.00 N ATOM 242 CA ARG A 15 -3.912 -6.394 2.638 1.00 0.00 C ATOM 243 C ARG A 15 -3.887 -6.140 1.146 1.00 0.00 C ATOM 244 O ARG A 15 -3.425 -6.971 0.365 1.00 0.00 O ATOM 245 CB ARG A 15 -3.888 -7.896 2.911 1.00 0.00 C ATOM 246 CG ARG A 15 -5.237 -8.561 2.700 1.00 0.00 C ATOM 247 CD ARG A 15 -5.256 -9.394 1.431 1.00 0.00 C ATOM 248 NE ARG A 15 -6.614 -9.595 0.933 1.00 0.00 N ATOM 249 CZ ARG A 15 -6.978 -10.625 0.176 1.00 0.00 C ATOM 250 NH1 ARG A 15 -6.089 -11.547 -0.164 1.00 0.00 N ATOM 251 NH2 ARG A 15 -8.232 -10.733 -0.241 1.00 0.00 N ATOM 0 H ARG A 15 -5.711 -5.321 2.585 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.028 -5.938 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.152 -8.366 2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.561 -8.068 3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.469 -9.195 3.556 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.015 -7.799 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.657 -8.902 0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.793 -10.362 1.625 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.324 -8.905 1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.124 -11.467 0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.370 -12.337 -0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.919 -10.025 0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.510 -11.524 -0.822 1.00 0.00 H new ATOM 265 N SER A 16 -4.389 -4.983 0.760 1.00 0.00 N ATOM 266 CA SER A 16 -4.426 -4.615 -0.651 1.00 0.00 C ATOM 267 C SER A 16 -4.603 -3.115 -0.852 1.00 0.00 C ATOM 268 O SER A 16 -5.399 -2.687 -1.688 1.00 0.00 O ATOM 269 CB SER A 16 -5.547 -5.371 -1.364 1.00 0.00 C ATOM 270 OG SER A 16 -6.441 -5.960 -0.435 1.00 0.00 O ATOM 0 H SER A 16 -4.775 -4.283 1.394 1.00 0.00 H new ATOM 0 HA SER A 16 -3.464 -4.892 -1.082 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.093 -4.688 -2.015 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.119 -6.145 -2.001 1.00 0.00 H new ATOM 0 HG SER A 16 -7.149 -6.436 -0.918 1.00 0.00 H new ATOM 276 N ASN A 17 -3.854 -2.316 -0.100 1.00 0.00 N ATOM 277 CA ASN A 17 -3.942 -0.870 -0.230 1.00 0.00 C ATOM 278 C ASN A 17 -2.684 -0.180 0.287 1.00 0.00 C ATOM 279 O ASN A 17 -1.998 -0.687 1.174 1.00 0.00 O ATOM 280 CB ASN A 17 -5.169 -0.347 0.506 1.00 0.00 C ATOM 281 CG ASN A 17 -6.185 0.261 -0.443 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.585 1.414 -0.290 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.609 -0.520 -1.430 1.00 0.00 N ATOM 0 H ASN A 17 -3.186 -2.643 0.599 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.035 -0.639 -1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.634 -1.162 1.061 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.862 0.402 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.294 -0.169 -2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.250 -1.470 -1.519 1.00 0.00 H new ATOM 290 N CYS A 18 -2.396 0.985 -0.284 1.00 0.00 N ATOM 291 CA CYS A 18 -1.228 1.771 0.095 1.00 0.00 C ATOM 292 C CYS A 18 -1.646 3.200 0.433 1.00 0.00 C ATOM 293 O CYS A 18 -2.339 3.853 -0.347 1.00 0.00 O ATOM 294 CB CYS A 18 -0.202 1.766 -1.048 1.00 0.00 C ATOM 295 SG CYS A 18 -0.454 0.433 -2.264 1.00 0.00 S ATOM 0 H CYS A 18 -2.963 1.409 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.769 1.327 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.242 2.726 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.798 1.673 -0.624 1.00 0.00 H new ATOM 300 N PRO A 19 -1.238 3.705 1.607 1.00 0.00 N ATOM 301 CA PRO A 19 -1.583 5.059 2.049 1.00 0.00 C ATOM 302 C PRO A 19 -1.177 6.117 1.032 1.00 0.00 C ATOM 303 O PRO A 19 -0.715 5.798 -0.058 1.00 0.00 O ATOM 304 CB PRO A 19 -0.784 5.229 3.346 1.00 0.00 C ATOM 305 CG PRO A 19 -0.549 3.841 3.829 1.00 0.00 C ATOM 306 CD PRO A 19 -0.414 2.995 2.596 1.00 0.00 C ATOM 0 HA PRO A 19 -2.658 5.183 2.179 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.156 5.750 3.167 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.339 5.815 4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.352 3.787 4.440 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.377 3.498 4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.624 2.917 2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.773 1.979 2.764 1.00 0.00 H new ATOM 314 N LYS A 20 -1.346 7.379 1.399 1.00 0.00 N ATOM 315 CA LYS A 20 -0.984 8.485 0.523 1.00 0.00 C ATOM 316 C LYS A 20 0.525 8.510 0.312 1.00 0.00 C ATOM 317 O LYS A 20 1.282 8.172 1.221 1.00 0.00 O ATOM 318 CB LYS A 20 -1.433 9.802 1.142 1.00 0.00 C ATOM 319 CG LYS A 20 -0.904 9.986 2.551 1.00 0.00 C ATOM 320 CD LYS A 20 -1.106 11.407 3.047 1.00 0.00 C ATOM 321 CE LYS A 20 -0.643 11.561 4.487 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.359 12.663 5.183 1.00 0.00 N ATOM 0 H LYS A 20 -1.732 7.663 2.299 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.478 8.350 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.093 10.629 0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.522 9.841 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.409 9.291 3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.157 9.739 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.555 12.099 2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.160 11.675 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.806 10.626 5.023 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.429 11.756 4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.016 12.736 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.183 13.560 4.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.380 12.465 5.188 1.00 0.00 H new ATOM 336 N GLY A 21 0.957 8.911 -0.885 1.00 0.00 N ATOM 337 CA GLY A 21 2.381 8.966 -1.185 1.00 0.00 C ATOM 338 C GLY A 21 3.156 7.905 -0.432 1.00 0.00 C ATOM 339 O GLY A 21 3.835 8.205 0.549 1.00 0.00 O ATOM 0 H GLY A 21 0.347 9.198 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.532 8.835 -2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.769 9.951 -0.927 1.00 0.00 H new ATOM 343 N LYS A 22 3.034 6.661 -0.873 1.00 0.00 N ATOM 344 CA LYS A 22 3.704 5.558 -0.213 1.00 0.00 C ATOM 345 C LYS A 22 4.416 4.658 -1.219 1.00 0.00 C ATOM 346 O LYS A 22 4.634 5.043 -2.368 1.00 0.00 O ATOM 347 CB LYS A 22 2.695 4.773 0.633 1.00 0.00 C ATOM 348 CG LYS A 22 1.827 3.821 -0.156 1.00 0.00 C ATOM 349 CD LYS A 22 1.124 4.549 -1.280 1.00 0.00 C ATOM 350 CE LYS A 22 1.803 4.308 -2.616 1.00 0.00 C ATOM 351 NZ LYS A 22 2.366 2.933 -2.717 1.00 0.00 N ATOM 0 H LYS A 22 2.477 6.394 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 22 4.472 5.959 0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.237 4.208 1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.053 5.479 1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.438 3.016 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.091 3.361 0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.086 4.219 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.108 5.618 -1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.085 4.466 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.601 5.037 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.907 2.844 -3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.993 2.754 -1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.591 2.239 -2.714 1.00 0.00 H new ATOM 365 N VAL A 23 4.800 3.471 -0.773 1.00 0.00 N ATOM 366 CA VAL A 23 5.512 2.525 -1.623 1.00 0.00 C ATOM 367 C VAL A 23 5.493 1.114 -1.047 1.00 0.00 C ATOM 368 O VAL A 23 5.913 0.888 0.082 1.00 0.00 O ATOM 369 CB VAL A 23 6.973 2.948 -1.823 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.215 3.306 -3.275 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.338 4.110 -0.910 1.00 0.00 C ATOM 0 H VAL A 23 4.630 3.138 0.176 1.00 0.00 H new ATOM 0 HA VAL A 23 4.992 2.526 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 23 7.615 2.108 -1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.255 3.605 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.003 2.441 -3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.561 4.130 -3.560 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.379 4.388 -1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.696 4.962 -1.131 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.201 3.813 0.130 1.00 0.00 H new ATOM 381 N TRP A 24 5.025 0.157 -1.825 1.00 0.00 N ATOM 382 CA TRP A 24 4.975 -1.214 -1.364 1.00 0.00 C ATOM 383 C TRP A 24 6.359 -1.806 -1.221 1.00 0.00 C ATOM 384 O TRP A 24 7.350 -1.264 -1.709 1.00 0.00 O ATOM 385 CB TRP A 24 4.148 -2.047 -2.327 1.00 0.00 C ATOM 386 CG TRP A 24 4.375 -3.532 -2.269 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.258 -4.262 -3.009 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.682 -4.470 -1.444 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.139 -5.597 -2.712 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.179 -5.750 -1.753 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.691 -4.351 -0.479 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.710 -6.901 -1.132 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.231 -5.495 0.143 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.737 -6.753 -0.186 1.00 0.00 C ATOM 0 H TRP A 24 4.677 0.303 -2.772 1.00 0.00 H new ATOM 0 HA TRP A 24 4.510 -1.222 -0.378 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.093 -1.852 -2.133 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.354 -1.706 -3.342 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.952 -3.849 -3.726 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.679 -6.351 -3.138 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.288 -3.383 -0.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.100 -7.875 -1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.464 -5.414 0.899 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.351 -7.627 0.318 1.00 0.00 H new ATOM 405 N ASN A 25 6.398 -2.930 -0.541 1.00 0.00 N ATOM 406 CA ASN A 25 7.637 -3.646 -0.298 1.00 0.00 C ATOM 407 C ASN A 25 7.365 -5.138 -0.236 1.00 0.00 C ATOM 408 O ASN A 25 6.241 -5.571 -0.432 1.00 0.00 O ATOM 409 CB ASN A 25 8.283 -3.171 1.003 1.00 0.00 C ATOM 410 CG ASN A 25 9.788 -3.364 1.005 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.505 -2.746 0.218 1.00 0.00 O ATOM 412 ND2 ASN A 25 10.272 -4.225 1.892 1.00 0.00 N ATOM 0 H ASN A 25 5.573 -3.376 -0.139 1.00 0.00 H new ATOM 0 HA ASN A 25 8.327 -3.444 -1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.054 -2.116 1.155 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.848 -3.715 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.276 -4.397 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.640 -4.715 2.525 1.00 0.00 H new ATOM 419 N GLY A 26 8.397 -5.915 0.026 1.00 0.00 N ATOM 420 CA GLY A 26 8.251 -7.357 0.090 1.00 0.00 C ATOM 421 C GLY A 26 6.864 -7.841 0.504 1.00 0.00 C ATOM 422 O GLY A 26 6.406 -8.871 0.010 1.00 0.00 O ATOM 0 H GLY A 26 9.343 -5.574 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.490 -7.776 -0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.984 -7.752 0.794 1.00 0.00 H new ATOM 426 N PHE A 27 6.189 -7.124 1.408 1.00 0.00 N ATOM 427 CA PHE A 27 4.865 -7.542 1.851 1.00 0.00 C ATOM 428 C PHE A 27 4.102 -6.414 2.539 1.00 0.00 C ATOM 429 O PHE A 27 3.478 -6.640 3.575 1.00 0.00 O ATOM 430 CB PHE A 27 4.983 -8.731 2.807 1.00 0.00 C ATOM 431 CG PHE A 27 4.596 -10.047 2.191 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.263 -10.369 1.987 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.567 -10.961 1.818 1.00 0.00 C ATOM 434 CE1 PHE A 27 2.908 -11.579 1.421 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.218 -12.174 1.252 1.00 0.00 C ATOM 436 CZ PHE A 27 3.886 -12.482 1.054 1.00 0.00 C ATOM 0 H PHE A 27 6.534 -6.266 1.838 1.00 0.00 H new ATOM 0 HA PHE A 27 4.305 -7.829 0.961 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.010 -8.796 3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.353 -8.549 3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.494 -9.667 2.273 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.610 -10.724 1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.866 -11.818 1.266 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.985 -12.878 0.966 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.610 -13.428 0.613 1.00 0.00 H new ATOM 446 N ASP A 28 4.141 -5.205 1.982 1.00 0.00 N ATOM 447 CA ASP A 28 3.428 -4.080 2.602 1.00 0.00 C ATOM 448 C ASP A 28 3.398 -2.846 1.718 1.00 0.00 C ATOM 449 O ASP A 28 4.408 -2.471 1.139 1.00 0.00 O ATOM 450 CB ASP A 28 4.082 -3.697 3.918 1.00 0.00 C ATOM 451 CG ASP A 28 3.666 -4.590 5.071 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.528 -4.433 5.561 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.478 -5.445 5.482 1.00 0.00 O ATOM 0 H ASP A 28 4.644 -4.978 1.124 1.00 0.00 H new ATOM 0 HA ASP A 28 2.405 -4.422 2.759 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.165 -3.741 3.805 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.828 -2.664 4.156 1.00 0.00 H new ATOM 458 N CYS A 29 2.229 -2.211 1.643 1.00 0.00 N ATOM 459 CA CYS A 29 2.051 -1.000 0.845 1.00 0.00 C ATOM 460 C CYS A 29 2.087 0.231 1.744 1.00 0.00 C ATOM 461 O CYS A 29 1.064 0.620 2.302 1.00 0.00 O ATOM 462 CB CYS A 29 0.716 -1.052 0.109 1.00 0.00 C ATOM 463 SG CYS A 29 0.858 -1.004 -1.704 1.00 0.00 S ATOM 0 H CYS A 29 1.386 -2.518 2.129 1.00 0.00 H new ATOM 0 HA CYS A 29 2.862 -0.938 0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.191 -1.963 0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.101 -0.213 0.436 1.00 0.00 H new ATOM 468 N LYS A 30 3.260 0.849 1.877 1.00 0.00 N ATOM 469 CA LYS A 30 3.398 2.042 2.722 1.00 0.00 C ATOM 470 C LYS A 30 4.645 2.836 2.384 1.00 0.00 C ATOM 471 O LYS A 30 5.522 2.383 1.661 1.00 0.00 O ATOM 472 CB LYS A 30 3.436 1.705 4.219 1.00 0.00 C ATOM 473 CG LYS A 30 2.733 0.423 4.607 1.00 0.00 C ATOM 474 CD LYS A 30 1.244 0.633 4.827 1.00 0.00 C ATOM 475 CE LYS A 30 0.452 -0.612 4.457 1.00 0.00 C ATOM 476 NZ LYS A 30 0.211 -1.492 5.634 1.00 0.00 N ATOM 0 H LYS A 30 4.121 0.551 1.418 1.00 0.00 H new ATOM 0 HA LYS A 30 2.511 2.641 2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.477 1.640 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.986 2.529 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.882 -0.323 3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.181 0.025 5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.060 0.887 5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.901 1.477 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.504 -0.318 4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.991 -1.170 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.332 -2.328 5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.122 -1.795 6.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.326 -0.969 6.355 1.00 0.00 H new ATOM 490 N SER A 31 4.691 4.042 2.907 1.00 0.00 N ATOM 491 CA SER A 31 5.802 4.951 2.660 1.00 0.00 C ATOM 492 C SER A 31 7.149 4.251 2.801 1.00 0.00 C ATOM 493 O SER A 31 7.230 3.118 3.273 1.00 0.00 O ATOM 494 CB SER A 31 5.733 6.145 3.613 1.00 0.00 C ATOM 495 OG SER A 31 6.090 7.347 2.952 1.00 0.00 O ATOM 0 H SER A 31 3.965 4.424 3.514 1.00 0.00 H new ATOM 0 HA SER A 31 5.714 5.302 1.632 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.724 6.234 4.017 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.401 5.979 4.458 1.00 0.00 H new ATOM 0 HG SER A 31 6.247 8.051 3.615 1.00 0.00 H new ATOM 501 N PRO A 32 8.229 4.932 2.383 1.00 0.00 N ATOM 502 CA PRO A 32 9.589 4.398 2.450 1.00 0.00 C ATOM 503 C PRO A 32 10.151 4.447 3.859 1.00 0.00 C ATOM 504 O PRO A 32 11.158 3.806 4.163 1.00 0.00 O ATOM 505 CB PRO A 32 10.394 5.314 1.512 1.00 0.00 C ATOM 506 CG PRO A 32 9.398 6.239 0.883 1.00 0.00 C ATOM 507 CD PRO A 32 8.216 6.277 1.808 1.00 0.00 C ATOM 0 HA PRO A 32 9.627 3.348 2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.149 5.872 2.065 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.919 4.732 0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.821 7.235 0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.107 5.883 -0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.322 7.047 2.572 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.288 6.483 1.274 1.00 0.00 H new ATOM 515 N PHE A 33 9.484 5.196 4.722 1.00 0.00 N ATOM 516 CA PHE A 33 9.903 5.310 6.107 1.00 0.00 C ATOM 517 C PHE A 33 9.773 3.958 6.790 1.00 0.00 C ATOM 518 O PHE A 33 10.551 3.611 7.679 1.00 0.00 O ATOM 519 CB PHE A 33 9.047 6.342 6.832 1.00 0.00 C ATOM 520 CG PHE A 33 8.549 7.447 5.944 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.302 7.882 4.864 1.00 0.00 C ATOM 522 CD2 PHE A 33 7.326 8.051 6.191 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.843 8.899 4.049 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.863 9.068 5.379 1.00 0.00 C ATOM 525 CZ PHE A 33 7.622 9.493 4.306 1.00 0.00 C ATOM 0 H PHE A 33 8.650 5.734 4.486 1.00 0.00 H new ATOM 0 HA PHE A 33 10.943 5.633 6.140 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.192 5.839 7.284 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.628 6.776 7.645 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.257 7.421 4.658 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.728 7.723 7.028 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.439 9.230 3.211 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.909 9.530 5.583 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.262 10.288 3.669 1.00 0.00 H new ATOM 535 N ALA A 34 8.778 3.200 6.349 1.00 0.00 N ATOM 536 CA ALA A 34 8.515 1.875 6.884 1.00 0.00 C ATOM 537 C ALA A 34 9.607 0.894 6.476 1.00 0.00 C ATOM 538 O ALA A 34 10.774 1.264 6.353 1.00 0.00 O ATOM 539 CB ALA A 34 7.149 1.399 6.410 1.00 0.00 C ATOM 0 H ALA A 34 8.133 3.487 5.612 1.00 0.00 H new ATOM 0 HA ALA A 34 8.515 1.926 7.973 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.951 0.405 6.811 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.382 2.090 6.758 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.135 1.360 5.321 1.00 0.00 H new ATOM 545 N PHE A 35 9.201 -0.353 6.283 1.00 0.00 N ATOM 546 CA PHE A 35 10.096 -1.447 5.895 1.00 0.00 C ATOM 547 C PHE A 35 11.419 -0.929 5.339 1.00 0.00 C ATOM 548 O PHE A 35 11.525 -0.615 4.154 1.00 0.00 O ATOM 549 CB PHE A 35 9.422 -2.310 4.823 1.00 0.00 C ATOM 550 CG PHE A 35 8.077 -1.795 4.396 1.00 0.00 C ATOM 551 CD1 PHE A 35 6.949 -2.012 5.170 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.947 -1.079 3.216 1.00 0.00 C ATOM 553 CE1 PHE A 35 5.718 -1.526 4.775 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.720 -0.593 2.814 1.00 0.00 C ATOM 555 CZ PHE A 35 5.604 -0.816 3.595 1.00 0.00 C ATOM 0 H PHE A 35 8.229 -0.643 6.392 1.00 0.00 H new ATOM 0 HA PHE A 35 10.301 -2.033 6.791 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.074 -2.367 3.951 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.309 -3.325 5.203 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.033 -2.567 6.092 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.818 -0.899 2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 35 4.846 -1.701 5.387 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.633 -0.040 1.891 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.642 -0.436 3.284 1.00 0.00 H new ATOM 565 N SER A 36 12.424 -0.847 6.202 1.00 0.00 N ATOM 566 CA SER A 36 13.741 -0.372 5.794 1.00 0.00 C ATOM 567 C SER A 36 14.776 -1.487 5.901 1.00 0.00 C ATOM 568 O SER A 36 15.189 -1.804 7.036 1.00 0.00 O ATOM 569 CB SER A 36 14.165 0.821 6.652 1.00 0.00 C ATOM 570 OG SER A 36 14.865 0.396 7.809 1.00 0.00 O ATOM 571 OXT SER A 36 15.164 -2.037 4.849 1.00 0.00 O ATOM 0 H SER A 36 12.353 -1.103 7.187 1.00 0.00 H new ATOM 0 HA SER A 36 13.681 -0.056 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.797 1.488 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.285 1.393 6.946 1.00 0.00 H new ATOM 0 HG SER A 36 14.731 -0.566 7.937 1.00 0.00 H new TER 577 SER A 36