USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 521 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 NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 59 THR OG1 : rot 48:sc= 2.23 USER MOD Set 1.2: A 64 ASN : amide:sc= 0.843 K(o=3.1,f=-4.5!) USER MOD Set 2.1: A 39 MET CE :methyl -176:sc= -1.32 (180deg=-1.28) USER MOD Set 2.2: A 60 HIS : no HE2:sc= -12.9! C(o=-14!,f=-13!) USER MOD Set 3.1: A 4 MET CE :methyl 162:sc= -0.0941 (180deg=-0.504) USER MOD Set 3.2: A 16 MET CE :methyl -122:sc= -0.886 (180deg=-1.64!) USER MOD Set 4.1: A 8 LYS NZ :NH3+ 168:sc= 1.06 (180deg=-0.0404) USER MOD Set 4.2: A 23 GLN : amide:sc= 0.678 K(o=1.7,f=-6.7!) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.177 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.12) USER MOD Single : A 20 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.33) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -74:sc= 1.24 USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= 1.18 (180deg=-0.331) USER MOD Single : A 29 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-1.5) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 11:sc= 1.2 USER MOD Single : A 43 GLN : amide:sc= -0.605 K(o=-0.61,f=-3.6!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -0.396 K(o=-0.4,f=-0.93!) USER MOD Single : A 58 GLN : amide:sc= -0.805 K(o=-0.81,f=-0.28) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 67 ASN : amide:sc= -0.0177 X(o=-0.018,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.731 6.056 3.687 1.00 0.00 N ATOM 2 CA GLY A 1 30.483 6.763 2.667 1.00 0.00 C ATOM 3 C GLY A 1 29.555 7.612 1.841 1.00 0.00 C ATOM 4 O GLY A 1 28.348 7.599 2.094 1.00 0.00 O ATOM 0 H1 GLY A 1 29.998 6.414 4.626 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.713 6.207 3.536 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.942 5.039 3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.244 7.389 3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.004 6.050 2.027 1.00 0.00 H new ATOM 10 N PRO A 2 30.076 8.376 0.842 1.00 0.00 N ATOM 11 CA PRO A 2 29.247 9.224 -0.033 1.00 0.00 C ATOM 12 C PRO A 2 28.183 8.401 -0.755 1.00 0.00 C ATOM 13 O PRO A 2 27.043 8.840 -0.939 1.00 0.00 O ATOM 14 CB PRO A 2 30.249 9.814 -1.040 1.00 0.00 C ATOM 15 CG PRO A 2 31.487 8.986 -0.900 1.00 0.00 C ATOM 16 CD PRO A 2 31.505 8.503 0.517 1.00 0.00 C ATOM 0 HA PRO A 2 28.706 9.988 0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 2 29.858 9.767 -2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 2 30.451 10.863 -0.824 1.00 0.00 H new ATOM 0 HG2 PRO A 2 31.477 8.148 -1.597 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.377 9.575 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 2 32.027 7.551 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.008 9.209 1.178 1.00 0.00 H new ATOM 24 N HIS A 3 28.563 7.211 -1.151 1.00 0.00 N ATOM 25 CA HIS A 3 27.646 6.284 -1.757 1.00 0.00 C ATOM 26 C HIS A 3 27.139 5.401 -0.659 1.00 0.00 C ATOM 27 O HIS A 3 27.925 4.666 -0.050 1.00 0.00 O ATOM 28 CB HIS A 3 28.338 5.416 -2.819 1.00 0.00 C ATOM 29 CG HIS A 3 28.895 6.165 -3.987 1.00 0.00 C ATOM 30 ND1 HIS A 3 28.286 6.232 -5.218 1.00 0.00 N ATOM 31 CD2 HIS A 3 30.046 6.861 -4.104 1.00 0.00 C ATOM 32 CE1 HIS A 3 29.066 6.945 -6.029 1.00 0.00 C ATOM 33 NE2 HIS A 3 30.154 7.356 -5.397 1.00 0.00 N ATOM 0 H HIS A 3 29.517 6.860 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 3 26.844 6.830 -2.253 1.00 0.00 H new ATOM 0 HB2 HIS A 3 29.147 4.863 -2.343 1.00 0.00 H new ATOM 0 HB3 HIS A 3 27.623 4.680 -3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 3 30.769 7.009 -3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 3 28.841 7.159 -7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 3 30.913 7.919 -5.780 1.00 0.00 H new ATOM 41 N MET A 4 25.881 5.481 -0.359 1.00 0.00 N ATOM 42 CA MET A 4 25.330 4.719 0.671 1.00 0.00 C ATOM 43 C MET A 4 24.625 3.532 0.086 1.00 0.00 C ATOM 44 O MET A 4 24.609 3.317 -1.137 1.00 0.00 O ATOM 45 CB MET A 4 24.371 5.566 1.524 1.00 0.00 C ATOM 46 CG MET A 4 25.044 6.727 2.249 1.00 0.00 C ATOM 47 SD MET A 4 23.892 7.708 3.245 1.00 0.00 S ATOM 48 CE MET A 4 23.344 6.482 4.446 1.00 0.00 C ATOM 0 H MET A 4 25.217 6.089 -0.838 1.00 0.00 H new ATOM 0 HA MET A 4 26.128 4.370 1.326 1.00 0.00 H new ATOM 0 HB2 MET A 4 23.583 5.960 0.883 1.00 0.00 H new ATOM 0 HB3 MET A 4 23.891 4.921 2.260 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.831 6.337 2.894 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.524 7.375 1.516 1.00 0.00 H new ATOM 0 HE1 MET A 4 22.896 6.986 5.302 1.00 0.00 H new ATOM 0 HE2 MET A 4 22.606 5.825 3.985 1.00 0.00 H new ATOM 0 HE3 MET A 4 24.198 5.892 4.779 1.00 0.00 H new ATOM 58 N ASP A 5 24.039 2.816 0.934 1.00 0.00 N ATOM 59 CA ASP A 5 23.363 1.588 0.613 1.00 0.00 C ATOM 60 C ASP A 5 21.891 1.857 0.410 1.00 0.00 C ATOM 61 O ASP A 5 21.160 2.183 1.353 1.00 0.00 O ATOM 62 CB ASP A 5 23.596 0.566 1.718 1.00 0.00 C ATOM 63 CG ASP A 5 22.865 -0.721 1.485 1.00 0.00 C ATOM 64 OD1 ASP A 5 23.132 -1.385 0.479 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 22.012 -1.075 2.325 1.00 0.00 O ATOM 0 H ASP A 5 23.998 3.054 1.925 1.00 0.00 H new ATOM 0 HA ASP A 5 23.763 1.177 -0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.664 0.362 1.798 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.280 0.990 2.671 1.00 0.00 H new ATOM 70 N VAL A 6 21.479 1.773 -0.818 1.00 0.00 N ATOM 71 CA VAL A 6 20.133 2.089 -1.224 1.00 0.00 C ATOM 72 C VAL A 6 19.868 1.370 -2.515 1.00 0.00 C ATOM 73 O VAL A 6 19.291 1.887 -3.479 1.00 0.00 O ATOM 74 CB VAL A 6 19.941 3.643 -1.318 1.00 0.00 C ATOM 75 CG1 VAL A 6 20.836 4.304 -2.370 1.00 0.00 C ATOM 76 CG2 VAL A 6 18.485 4.048 -1.471 1.00 0.00 C ATOM 0 H VAL A 6 22.079 1.476 -1.588 1.00 0.00 H new ATOM 0 HA VAL A 6 19.402 1.752 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 6 20.274 4.030 -0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.652 5.378 -2.381 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.882 4.118 -2.127 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.612 3.887 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 6 18.414 5.134 -1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.078 3.607 -2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.917 3.694 -0.611 1.00 0.00 H new ATOM 86 N HIS A 7 20.235 0.123 -2.498 1.00 0.00 N ATOM 87 CA HIS A 7 20.133 -0.689 -3.685 1.00 0.00 C ATOM 88 C HIS A 7 18.725 -1.234 -3.880 1.00 0.00 C ATOM 89 O HIS A 7 18.408 -1.836 -4.906 1.00 0.00 O ATOM 90 CB HIS A 7 21.205 -1.791 -3.752 1.00 0.00 C ATOM 91 CG HIS A 7 22.624 -1.278 -3.843 1.00 0.00 C ATOM 92 ND1 HIS A 7 23.392 -1.328 -4.988 1.00 0.00 N ATOM 93 CD2 HIS A 7 23.413 -0.703 -2.896 1.00 0.00 C ATOM 94 CE1 HIS A 7 24.585 -0.796 -4.713 1.00 0.00 C ATOM 95 NE2 HIS A 7 24.653 -0.398 -3.452 1.00 0.00 N ATOM 0 H HIS A 7 20.608 -0.358 -1.679 1.00 0.00 H new ATOM 0 HA HIS A 7 20.337 -0.028 -4.528 1.00 0.00 H new ATOM 0 HB2 HIS A 7 21.116 -2.422 -2.868 1.00 0.00 H new ATOM 0 HB3 HIS A 7 21.004 -2.424 -4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 7 23.123 -0.513 -1.873 1.00 0.00 H new ATOM 0 HE1 HIS A 7 25.390 -0.702 -5.427 1.00 0.00 H new ATOM 0 HE2 HIS A 7 25.447 0.040 -2.985 1.00 0.00 H new ATOM 103 N LYS A 8 17.906 -0.979 -2.914 1.00 0.00 N ATOM 104 CA LYS A 8 16.517 -1.361 -2.880 1.00 0.00 C ATOM 105 C LYS A 8 15.794 -0.317 -2.056 1.00 0.00 C ATOM 106 O LYS A 8 16.303 0.116 -1.024 1.00 0.00 O ATOM 107 CB LYS A 8 16.313 -2.763 -2.238 1.00 0.00 C ATOM 108 CG LYS A 8 16.802 -3.957 -3.064 1.00 0.00 C ATOM 109 CD LYS A 8 16.636 -5.268 -2.292 1.00 0.00 C ATOM 110 CE LYS A 8 17.078 -6.481 -3.109 1.00 0.00 C ATOM 111 NZ LYS A 8 16.196 -6.734 -4.265 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.195 -0.471 -2.078 1.00 0.00 H new ATOM 0 HA LYS A 8 16.130 -1.419 -3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.825 -2.778 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.250 -2.897 -2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.244 -4.009 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.851 -3.816 -3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.218 -5.221 -1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.592 -5.388 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.098 -6.326 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.093 -7.362 -2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.643 -7.429 -4.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.284 -7.106 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.039 -5.846 -4.783 1.00 0.00 H new ATOM 125 N LYS A 9 14.703 0.157 -2.544 1.00 0.00 N ATOM 126 CA LYS A 9 13.879 1.095 -1.804 1.00 0.00 C ATOM 127 C LYS A 9 12.465 0.657 -1.899 1.00 0.00 C ATOM 128 O LYS A 9 12.054 0.113 -2.913 1.00 0.00 O ATOM 129 CB LYS A 9 13.913 2.554 -2.334 1.00 0.00 C ATOM 130 CG LYS A 9 15.270 3.184 -2.623 1.00 0.00 C ATOM 131 CD LYS A 9 15.838 2.762 -3.983 1.00 0.00 C ATOM 132 CE LYS A 9 14.896 3.126 -5.141 1.00 0.00 C ATOM 133 NZ LYS A 9 14.562 4.572 -5.183 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.341 -0.084 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 9 14.281 1.097 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.328 2.588 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.401 3.184 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.176 4.270 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.972 2.903 -1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.804 3.243 -4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.014 1.686 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.360 2.838 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.976 2.549 -5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.994 4.773 -6.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.019 4.828 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.439 5.130 -5.214 1.00 0.00 H new ATOM 147 N CYS A 10 11.730 0.859 -0.850 1.00 0.00 N ATOM 148 CA CYS A 10 10.315 0.675 -0.914 1.00 0.00 C ATOM 149 C CYS A 10 9.818 1.818 -1.774 1.00 0.00 C ATOM 150 O CYS A 10 9.908 2.961 -1.352 1.00 0.00 O ATOM 151 CB CYS A 10 9.727 0.796 0.470 1.00 0.00 C ATOM 152 SG CYS A 10 7.956 0.478 0.573 1.00 0.00 S ATOM 0 H CYS A 10 12.087 1.151 0.060 1.00 0.00 H new ATOM 0 HA CYS A 10 10.039 -0.301 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.245 0.101 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.923 1.800 0.846 1.00 0.00 H new ATOM 157 N PRO A 11 9.246 1.553 -2.949 1.00 0.00 N ATOM 158 CA PRO A 11 8.970 2.606 -3.929 1.00 0.00 C ATOM 159 C PRO A 11 7.877 3.558 -3.480 1.00 0.00 C ATOM 160 O PRO A 11 7.672 4.613 -4.064 1.00 0.00 O ATOM 161 CB PRO A 11 8.538 1.832 -5.179 1.00 0.00 C ATOM 162 CG PRO A 11 7.992 0.542 -4.664 1.00 0.00 C ATOM 163 CD PRO A 11 8.754 0.230 -3.403 1.00 0.00 C ATOM 0 HA PRO A 11 9.840 3.244 -4.088 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.785 2.382 -5.743 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.380 1.664 -5.850 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.924 0.626 -4.462 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.116 -0.253 -5.399 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.114 -0.237 -2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.577 -0.459 -3.593 1.00 0.00 H new ATOM 171 N LEU A 12 7.186 3.195 -2.438 1.00 0.00 N ATOM 172 CA LEU A 12 6.087 3.995 -1.990 1.00 0.00 C ATOM 173 C LEU A 12 6.463 4.869 -0.778 1.00 0.00 C ATOM 174 O LEU A 12 5.682 5.731 -0.376 1.00 0.00 O ATOM 175 CB LEU A 12 4.903 3.102 -1.675 1.00 0.00 C ATOM 176 CG LEU A 12 4.620 1.982 -2.691 1.00 0.00 C ATOM 177 CD1 LEU A 12 3.431 1.145 -2.284 1.00 0.00 C ATOM 178 CD2 LEU A 12 4.482 2.516 -4.110 1.00 0.00 C ATOM 0 H LEU A 12 7.364 2.355 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 12 5.815 4.680 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.065 2.648 -0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.013 3.726 -1.593 1.00 0.00 H new ATOM 0 HG LEU A 12 5.490 1.325 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.264 0.365 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.624 0.687 -1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.546 1.778 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.283 1.689 -4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.658 3.228 -4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.407 3.014 -4.403 1.00 0.00 H new ATOM 190 N CYS A 13 7.639 4.637 -0.174 1.00 0.00 N ATOM 191 CA CYS A 13 8.081 5.523 0.933 1.00 0.00 C ATOM 192 C CYS A 13 9.543 5.949 0.809 1.00 0.00 C ATOM 193 O CYS A 13 9.975 6.904 1.453 1.00 0.00 O ATOM 194 CB CYS A 13 7.843 4.904 2.312 1.00 0.00 C ATOM 195 SG CYS A 13 8.684 3.335 2.633 1.00 0.00 S ATOM 0 H CYS A 13 8.281 3.881 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 13 7.460 6.414 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.156 5.623 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.771 4.752 2.440 1.00 0.00 H new ATOM 200 N GLU A 14 10.271 5.232 -0.022 1.00 0.00 N ATOM 201 CA GLU A 14 11.709 5.386 -0.254 1.00 0.00 C ATOM 202 C GLU A 14 12.538 4.878 0.914 1.00 0.00 C ATOM 203 O GLU A 14 13.699 5.246 1.070 1.00 0.00 O ATOM 204 CB GLU A 14 12.103 6.799 -0.677 1.00 0.00 C ATOM 205 CG GLU A 14 11.511 7.210 -2.011 1.00 0.00 C ATOM 206 CD GLU A 14 11.865 6.260 -3.146 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.056 5.976 -3.370 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 10.939 5.798 -3.852 1.00 0.00 O ATOM 0 H GLU A 14 9.864 4.486 -0.586 1.00 0.00 H new ATOM 0 HA GLU A 14 11.943 4.748 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.780 7.504 0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.190 6.865 -0.733 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.426 7.265 -1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.860 8.211 -2.262 1.00 0.00 H new ATOM 215 N LEU A 15 11.936 4.002 1.724 1.00 0.00 N ATOM 216 CA LEU A 15 12.659 3.331 2.790 1.00 0.00 C ATOM 217 C LEU A 15 13.783 2.542 2.171 1.00 0.00 C ATOM 218 O LEU A 15 13.571 1.747 1.243 1.00 0.00 O ATOM 219 CB LEU A 15 11.745 2.413 3.595 1.00 0.00 C ATOM 220 CG LEU A 15 12.383 1.670 4.772 1.00 0.00 C ATOM 221 CD1 LEU A 15 12.902 2.636 5.813 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.386 0.741 5.392 1.00 0.00 C ATOM 0 H LEU A 15 10.951 3.746 1.656 1.00 0.00 H new ATOM 0 HA LEU A 15 13.053 4.075 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.916 3.008 3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.320 1.674 2.916 1.00 0.00 H new ATOM 0 HG LEU A 15 13.227 1.095 4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.349 2.078 6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.654 3.285 5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.078 3.241 6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.848 0.217 6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.530 1.313 5.751 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.053 0.016 4.649 1.00 0.00 H new ATOM 234 N MET A 16 14.938 2.752 2.703 1.00 0.00 N ATOM 235 CA MET A 16 16.163 2.255 2.136 1.00 0.00 C ATOM 236 C MET A 16 16.430 0.841 2.597 1.00 0.00 C ATOM 237 O MET A 16 16.452 0.562 3.804 1.00 0.00 O ATOM 238 CB MET A 16 17.295 3.179 2.578 1.00 0.00 C ATOM 239 CG MET A 16 17.148 4.620 2.086 1.00 0.00 C ATOM 240 SD MET A 16 18.345 5.760 2.835 1.00 0.00 S ATOM 241 CE MET A 16 19.907 5.074 2.291 1.00 0.00 C ATOM 0 H MET A 16 15.069 3.285 3.563 1.00 0.00 H new ATOM 0 HA MET A 16 16.090 2.239 1.049 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.345 3.181 3.667 1.00 0.00 H new ATOM 0 HB3 MET A 16 18.241 2.777 2.216 1.00 0.00 H new ATOM 0 HG2 MET A 16 17.266 4.640 1.003 1.00 0.00 H new ATOM 0 HG3 MET A 16 16.139 4.970 2.303 1.00 0.00 H new ATOM 0 HE1 MET A 16 20.519 4.830 3.159 1.00 0.00 H new ATOM 0 HE2 MET A 16 19.725 4.170 1.709 1.00 0.00 H new ATOM 0 HE3 MET A 16 20.429 5.804 1.673 1.00 0.00 H new ATOM 251 N PHE A 17 16.628 -0.037 1.655 1.00 0.00 N ATOM 252 CA PHE A 17 16.899 -1.422 1.931 1.00 0.00 C ATOM 253 C PHE A 17 18.225 -1.823 1.299 1.00 0.00 C ATOM 254 O PHE A 17 18.615 -1.277 0.249 1.00 0.00 O ATOM 255 CB PHE A 17 15.804 -2.339 1.359 1.00 0.00 C ATOM 256 CG PHE A 17 14.416 -2.111 1.866 1.00 0.00 C ATOM 257 CD1 PHE A 17 14.135 -2.154 3.215 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.387 -1.875 0.980 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.851 -1.963 3.671 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.102 -1.688 1.427 1.00 0.00 C ATOM 261 CZ PHE A 17 11.830 -1.731 2.773 1.00 0.00 C ATOM 0 H PHE A 17 16.606 0.190 0.661 1.00 0.00 H new ATOM 0 HA PHE A 17 16.931 -1.537 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.795 -2.226 0.275 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.079 -3.373 1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.931 -2.340 3.921 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.594 -1.837 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.643 -1.995 4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.305 -1.507 0.721 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.820 -1.584 3.127 1.00 0.00 H new ATOM 271 N PRO A 18 18.938 -2.751 1.931 1.00 0.00 N ATOM 272 CA PRO A 18 20.172 -3.304 1.379 1.00 0.00 C ATOM 273 C PRO A 18 19.863 -4.312 0.258 1.00 0.00 C ATOM 274 O PRO A 18 18.741 -4.829 0.175 1.00 0.00 O ATOM 275 CB PRO A 18 20.779 -4.039 2.581 1.00 0.00 C ATOM 276 CG PRO A 18 19.612 -4.430 3.406 1.00 0.00 C ATOM 277 CD PRO A 18 18.627 -3.315 3.265 1.00 0.00 C ATOM 0 HA PRO A 18 20.824 -2.546 0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 18 21.351 -4.911 2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.460 -3.395 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 18 19.188 -5.373 3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.898 -4.570 4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.600 -3.676 3.319 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.745 -2.572 4.053 1.00 0.00 H new ATOM 285 N PRO A 19 20.850 -4.658 -0.596 1.00 0.00 N ATOM 286 CA PRO A 19 20.650 -5.630 -1.684 1.00 0.00 C ATOM 287 C PRO A 19 20.518 -7.058 -1.174 1.00 0.00 C ATOM 288 O PRO A 19 20.412 -7.998 -1.950 1.00 0.00 O ATOM 289 CB PRO A 19 21.903 -5.472 -2.546 1.00 0.00 C ATOM 290 CG PRO A 19 22.947 -4.963 -1.610 1.00 0.00 C ATOM 291 CD PRO A 19 22.227 -4.115 -0.593 1.00 0.00 C ATOM 0 HA PRO A 19 19.724 -5.444 -2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 19 22.200 -6.422 -2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 19 21.733 -4.775 -3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.472 -5.788 -1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.696 -4.378 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.687 -4.194 0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.242 -3.060 -0.868 1.00 0.00 H new ATOM 299 N ASN A 20 20.517 -7.215 0.119 1.00 0.00 N ATOM 300 CA ASN A 20 20.362 -8.515 0.705 1.00 0.00 C ATOM 301 C ASN A 20 19.015 -8.596 1.446 1.00 0.00 C ATOM 302 O ASN A 20 18.698 -9.588 2.091 1.00 0.00 O ATOM 303 CB ASN A 20 21.573 -8.847 1.617 1.00 0.00 C ATOM 304 CG ASN A 20 21.556 -10.258 2.218 1.00 0.00 C ATOM 305 OD1 ASN A 20 21.060 -10.480 3.327 1.00 0.00 O ATOM 306 ND2 ASN A 20 22.115 -11.205 1.507 1.00 0.00 N ATOM 0 H ASN A 20 20.622 -6.454 0.790 1.00 0.00 H new ATOM 0 HA ASN A 20 20.346 -9.273 -0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.489 -8.724 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.608 -8.121 2.430 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.150 -12.159 1.866 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.516 -10.988 0.594 1.00 0.00 H new ATOM 313 N TYR A 21 18.203 -7.538 1.329 1.00 0.00 N ATOM 314 CA TYR A 21 16.928 -7.505 1.941 1.00 0.00 C ATOM 315 C TYR A 21 16.028 -8.552 1.337 1.00 0.00 C ATOM 316 O TYR A 21 16.183 -8.952 0.179 1.00 0.00 O ATOM 317 CB TYR A 21 16.308 -6.130 1.808 1.00 0.00 C ATOM 318 CG TYR A 21 15.162 -5.895 2.732 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.415 -5.661 4.053 1.00 0.00 C ATOM 320 CD2 TYR A 21 13.853 -5.915 2.296 1.00 0.00 C ATOM 321 CE1 TYR A 21 14.396 -5.445 4.952 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.812 -5.701 3.179 1.00 0.00 C ATOM 323 CZ TYR A 21 13.093 -5.468 4.512 1.00 0.00 C ATOM 324 OH TYR A 21 12.067 -5.255 5.405 1.00 0.00 O ATOM 0 H TYR A 21 18.438 -6.697 0.802 1.00 0.00 H new ATOM 0 HA TYR A 21 17.049 -7.724 3.002 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.074 -5.377 1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 21 15.969 -5.992 0.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.438 -5.645 4.400 1.00 0.00 H new ATOM 0 HD2 TYR A 21 13.640 -6.100 1.254 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.617 -5.259 5.993 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.790 -5.716 2.831 1.00 0.00 H new ATOM 0 HH TYR A 21 11.209 -5.303 4.935 1.00 0.00 H new ATOM 334 N ASP A 22 15.117 -8.958 2.120 1.00 0.00 N ATOM 335 CA ASP A 22 14.199 -10.010 1.784 1.00 0.00 C ATOM 336 C ASP A 22 13.205 -9.532 0.786 1.00 0.00 C ATOM 337 O ASP A 22 12.498 -8.545 1.004 1.00 0.00 O ATOM 338 CB ASP A 22 13.427 -10.487 2.978 1.00 0.00 C ATOM 339 CG ASP A 22 12.700 -11.770 2.701 1.00 0.00 C ATOM 340 OD1 ASP A 22 13.343 -12.827 2.639 1.00 0.00 O ATOM 341 OD2 ASP A 22 11.479 -11.748 2.539 1.00 0.00 O1- ATOM 0 H ASP A 22 14.967 -8.567 3.050 1.00 0.00 H new ATOM 0 HA ASP A 22 14.802 -10.826 1.386 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.108 -10.630 3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.711 -9.721 3.276 1.00 0.00 H new ATOM 346 N GLN A 23 13.134 -10.254 -0.255 1.00 0.00 N ATOM 347 CA GLN A 23 12.244 -9.995 -1.348 1.00 0.00 C ATOM 348 C GLN A 23 10.789 -10.092 -0.947 1.00 0.00 C ATOM 349 O GLN A 23 9.970 -9.280 -1.365 1.00 0.00 O ATOM 350 CB GLN A 23 12.537 -10.953 -2.466 1.00 0.00 C ATOM 351 CG GLN A 23 13.793 -10.625 -3.243 1.00 0.00 C ATOM 352 CD GLN A 23 13.760 -9.220 -3.818 1.00 0.00 C ATOM 353 OE1 GLN A 23 14.199 -8.263 -3.184 1.00 0.00 O ATOM 354 NE2 GLN A 23 13.234 -9.077 -5.001 1.00 0.00 N ATOM 0 H GLN A 23 13.712 -11.083 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 23 12.413 -8.970 -1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.628 -11.958 -2.055 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.690 -10.965 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 23 14.660 -10.729 -2.590 1.00 0.00 H new ATOM 0 HG3 GLN A 23 13.916 -11.344 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.878 -9.891 -5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 23 13.178 -8.151 -5.426 1.00 0.00 H new ATOM 363 N SER A 24 10.475 -11.050 -0.109 1.00 0.00 N ATOM 364 CA SER A 24 9.113 -11.234 0.306 1.00 0.00 C ATOM 365 C SER A 24 8.722 -10.089 1.221 1.00 0.00 C ATOM 366 O SER A 24 7.750 -9.394 0.962 1.00 0.00 O ATOM 367 CB SER A 24 8.918 -12.587 1.005 1.00 0.00 C ATOM 368 OG SER A 24 7.554 -12.813 1.342 1.00 0.00 O ATOM 0 H SER A 24 11.142 -11.708 0.295 1.00 0.00 H new ATOM 0 HA SER A 24 8.469 -11.236 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.269 -13.387 0.354 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.527 -12.621 1.909 1.00 0.00 H new ATOM 0 HG SER A 24 7.310 -12.256 2.110 1.00 0.00 H new ATOM 374 N LYS A 25 9.545 -9.857 2.250 1.00 0.00 N ATOM 375 CA LYS A 25 9.327 -8.782 3.235 1.00 0.00 C ATOM 376 C LYS A 25 9.177 -7.425 2.532 1.00 0.00 C ATOM 377 O LYS A 25 8.418 -6.572 2.982 1.00 0.00 O ATOM 378 CB LYS A 25 10.491 -8.725 4.248 1.00 0.00 C ATOM 379 CG LYS A 25 10.688 -9.936 5.188 1.00 0.00 C ATOM 380 CD LYS A 25 9.729 -9.970 6.399 1.00 0.00 C ATOM 381 CE LYS A 25 8.309 -10.399 6.066 1.00 0.00 C ATOM 382 NZ LYS A 25 8.257 -11.781 5.563 1.00 0.00 N1+ ATOM 0 H LYS A 25 10.384 -10.409 2.427 1.00 0.00 H new ATOM 0 HA LYS A 25 8.405 -9.001 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.415 -8.582 3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.353 -7.839 4.868 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.558 -10.852 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.715 -9.933 5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.134 -10.650 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.699 -8.979 6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.686 -10.313 6.956 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.892 -9.725 5.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.874 -11.784 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.215 -12.185 5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.645 -12.352 6.180 1.00 0.00 H new ATOM 396 N PHE A 26 9.890 -7.260 1.424 1.00 0.00 N ATOM 397 CA PHE A 26 9.803 -6.072 0.582 1.00 0.00 C ATOM 398 C PHE A 26 8.358 -5.859 0.126 1.00 0.00 C ATOM 399 O PHE A 26 7.772 -4.795 0.356 1.00 0.00 O ATOM 400 CB PHE A 26 10.729 -6.244 -0.638 1.00 0.00 C ATOM 401 CG PHE A 26 10.696 -5.118 -1.638 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.423 -3.964 -1.423 1.00 0.00 C ATOM 403 CD2 PHE A 26 9.940 -5.224 -2.800 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.400 -2.935 -2.343 1.00 0.00 C ATOM 405 CE2 PHE A 26 9.912 -4.199 -3.723 1.00 0.00 C ATOM 406 CZ PHE A 26 10.642 -3.052 -3.494 1.00 0.00 C ATOM 0 H PHE A 26 10.553 -7.955 1.081 1.00 0.00 H new ATOM 0 HA PHE A 26 10.118 -5.198 1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 26 11.753 -6.361 -0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 26 10.461 -7.169 -1.149 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.016 -3.865 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 26 9.367 -6.121 -2.983 1.00 0.00 H new ATOM 0 HE1 PHE A 26 11.974 -2.038 -2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.320 -4.295 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 26 10.622 -2.246 -4.212 1.00 0.00 H new ATOM 416 N GLU A 27 7.761 -6.906 -0.428 1.00 0.00 N ATOM 417 CA GLU A 27 6.418 -6.834 -0.959 1.00 0.00 C ATOM 418 C GLU A 27 5.437 -6.757 0.158 1.00 0.00 C ATOM 419 O GLU A 27 4.401 -6.157 0.021 1.00 0.00 O ATOM 420 CB GLU A 27 6.081 -8.029 -1.814 1.00 0.00 C ATOM 421 CG GLU A 27 6.945 -8.206 -3.026 1.00 0.00 C ATOM 422 CD GLU A 27 6.426 -9.314 -3.874 1.00 0.00 C ATOM 423 OE1 GLU A 27 6.752 -10.478 -3.613 1.00 0.00 O ATOM 424 OE2 GLU A 27 5.648 -9.040 -4.800 1.00 0.00 O1- ATOM 0 H GLU A 27 8.197 -7.823 -0.519 1.00 0.00 H new ATOM 0 HA GLU A 27 6.366 -5.940 -1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.153 -8.927 -1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.043 -7.945 -2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.970 -7.280 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.970 -8.421 -2.722 1.00 0.00 H new ATOM 431 N GLU A 28 5.786 -7.362 1.269 1.00 0.00 N ATOM 432 CA GLU A 28 4.960 -7.337 2.457 1.00 0.00 C ATOM 433 C GLU A 28 4.916 -5.974 3.040 1.00 0.00 C ATOM 434 O GLU A 28 3.975 -5.620 3.750 1.00 0.00 O ATOM 435 CB GLU A 28 5.360 -8.416 3.447 1.00 0.00 C ATOM 436 CG GLU A 28 5.425 -9.768 2.774 1.00 0.00 C ATOM 437 CD GLU A 28 5.559 -10.925 3.705 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.699 -11.114 4.566 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 6.551 -11.679 3.589 1.00 0.00 O ATOM 0 H GLU A 28 6.653 -7.888 1.377 1.00 0.00 H new ATOM 0 HA GLU A 28 3.936 -7.580 2.172 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.330 -8.175 3.882 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.642 -8.447 4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.524 -9.904 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.269 -9.775 2.085 1.00 0.00 H new ATOM 446 N HIS A 29 5.912 -5.201 2.742 1.00 0.00 N ATOM 447 CA HIS A 29 5.870 -3.845 3.117 1.00 0.00 C ATOM 448 C HIS A 29 5.043 -3.069 2.069 1.00 0.00 C ATOM 449 O HIS A 29 4.191 -2.262 2.430 1.00 0.00 O ATOM 450 CB HIS A 29 7.295 -3.253 3.374 1.00 0.00 C ATOM 451 CG HIS A 29 7.366 -1.764 3.723 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.510 -1.120 4.132 1.00 0.00 N ATOM 453 CD2 HIS A 29 6.437 -0.793 3.609 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.225 0.196 4.217 1.00 0.00 C ATOM 455 NE2 HIS A 29 6.966 0.431 3.901 1.00 0.00 N ATOM 0 H HIS A 29 6.753 -5.493 2.244 1.00 0.00 H new ATOM 0 HA HIS A 29 5.370 -3.743 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.756 -3.816 4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.900 -3.424 2.484 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.409 -0.962 3.324 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.935 0.957 4.506 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.490 1.333 3.879 1.00 0.00 H new ATOM 463 N VAL A 30 5.247 -3.364 0.794 1.00 0.00 N ATOM 464 CA VAL A 30 4.499 -2.677 -0.278 1.00 0.00 C ATOM 465 C VAL A 30 3.005 -2.926 -0.105 1.00 0.00 C ATOM 466 O VAL A 30 2.232 -1.993 -0.100 1.00 0.00 O ATOM 467 CB VAL A 30 4.990 -3.104 -1.705 1.00 0.00 C ATOM 468 CG1 VAL A 30 4.332 -2.274 -2.785 1.00 0.00 C ATOM 469 CG2 VAL A 30 6.499 -2.962 -1.819 1.00 0.00 C ATOM 0 H VAL A 30 5.913 -4.064 0.467 1.00 0.00 H new ATOM 0 HA VAL A 30 4.690 -1.607 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 30 4.710 -4.148 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.694 -2.595 -3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.251 -2.406 -2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.576 -1.222 -2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.818 -3.263 -2.817 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.781 -1.923 -1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.981 -3.597 -1.076 1.00 0.00 H new ATOM 479 N GLU A 31 2.629 -4.160 0.168 1.00 0.00 N ATOM 480 CA GLU A 31 1.230 -4.506 0.353 1.00 0.00 C ATOM 481 C GLU A 31 0.699 -4.005 1.713 1.00 0.00 C ATOM 482 O GLU A 31 -0.492 -4.006 1.957 1.00 0.00 O ATOM 483 CB GLU A 31 1.008 -6.009 0.196 1.00 0.00 C ATOM 484 CG GLU A 31 1.562 -6.845 1.299 1.00 0.00 C ATOM 485 CD GLU A 31 1.194 -8.291 1.139 1.00 0.00 C ATOM 486 OE1 GLU A 31 0.133 -8.698 1.661 1.00 0.00 O ATOM 487 OE2 GLU A 31 1.934 -9.055 0.482 1.00 0.00 O1- ATOM 0 H GLU A 31 3.274 -4.944 0.267 1.00 0.00 H new ATOM 0 HA GLU A 31 0.662 -4.001 -0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.063 -6.197 0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.456 -6.331 -0.744 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.647 -6.746 1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.189 -6.479 2.256 1.00 0.00 H new ATOM 494 N SER A 32 1.603 -3.578 2.587 1.00 0.00 N ATOM 495 CA SER A 32 1.213 -3.011 3.860 1.00 0.00 C ATOM 496 C SER A 32 0.891 -1.537 3.647 1.00 0.00 C ATOM 497 O SER A 32 0.141 -0.927 4.427 1.00 0.00 O ATOM 498 CB SER A 32 2.327 -3.183 4.909 1.00 0.00 C ATOM 499 OG SER A 32 1.921 -2.713 6.191 1.00 0.00 O ATOM 0 H SER A 32 2.610 -3.616 2.432 1.00 0.00 H new ATOM 0 HA SER A 32 0.334 -3.532 4.240 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.603 -4.235 4.978 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.216 -2.641 4.588 1.00 0.00 H new ATOM 0 HG SER A 32 2.651 -2.839 6.832 1.00 0.00 H new ATOM 505 N HIS A 33 1.479 -0.968 2.600 1.00 0.00 N ATOM 506 CA HIS A 33 1.159 0.375 2.180 1.00 0.00 C ATOM 507 C HIS A 33 -0.194 0.375 1.534 1.00 0.00 C ATOM 508 O HIS A 33 -0.963 1.332 1.672 1.00 0.00 O ATOM 509 CB HIS A 33 2.150 0.914 1.168 1.00 0.00 C ATOM 510 CG HIS A 33 3.416 1.527 1.690 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.477 2.400 2.758 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.606 1.560 1.121 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.713 2.943 2.765 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.447 2.460 1.770 1.00 0.00 N ATOM 0 H HIS A 33 2.186 -1.429 2.027 1.00 0.00 H new ATOM 0 HA HIS A 33 1.188 1.007 3.068 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.423 0.098 0.499 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.639 1.664 0.564 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.727 2.598 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.890 0.967 0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.058 3.672 3.483 1.00 0.00 H new ATOM 522 N TRP A 34 -0.477 -0.699 0.802 1.00 0.00 N ATOM 523 CA TRP A 34 -1.694 -0.874 0.172 1.00 0.00 C ATOM 524 C TRP A 34 -2.787 -0.996 1.223 1.00 0.00 C ATOM 525 O TRP A 34 -2.750 -1.875 2.091 1.00 0.00 O ATOM 526 CB TRP A 34 -1.619 -2.114 -0.657 1.00 0.00 C ATOM 527 CG TRP A 34 -0.648 -2.144 -1.737 1.00 0.00 C ATOM 528 CD1 TRP A 34 0.272 -1.239 -2.101 1.00 0.00 C ATOM 529 CD2 TRP A 34 -0.500 -3.226 -2.572 1.00 0.00 C ATOM 530 NE1 TRP A 34 0.946 -1.714 -3.153 1.00 0.00 N ATOM 531 CE2 TRP A 34 0.487 -2.946 -3.473 1.00 0.00 C ATOM 532 CE3 TRP A 34 -1.147 -4.394 -2.615 1.00 0.00 C ATOM 533 CZ2 TRP A 34 0.863 -3.841 -4.471 1.00 0.00 C ATOM 534 CZ3 TRP A 34 -0.815 -5.323 -3.582 1.00 0.00 C ATOM 535 CH2 TRP A 34 0.195 -5.038 -4.511 1.00 0.00 C ATOM 0 H TRP A 34 0.179 -1.466 0.654 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.925 -0.024 -0.470 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.407 -2.951 0.009 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.605 -2.291 -1.087 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.440 -0.285 -1.624 1.00 0.00 H new ATOM 0 HE1 TRP A 34 1.694 -1.222 -3.641 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.925 -4.611 -1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 1.643 -3.604 -5.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.334 -6.269 -3.622 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.450 -5.768 -5.265 1.00 0.00 H new ATOM 546 N LYS A 35 -3.715 -0.104 1.144 1.00 0.00 N ATOM 547 CA LYS A 35 -4.789 0.026 2.079 1.00 0.00 C ATOM 548 C LYS A 35 -5.714 -1.125 2.007 1.00 0.00 C ATOM 549 O LYS A 35 -6.479 -1.277 1.080 1.00 0.00 O ATOM 550 CB LYS A 35 -5.520 1.360 1.914 1.00 0.00 C ATOM 551 CG LYS A 35 -4.664 2.596 2.187 1.00 0.00 C ATOM 552 CD LYS A 35 -4.231 2.692 3.652 1.00 0.00 C ATOM 553 CE LYS A 35 -5.428 2.902 4.581 1.00 0.00 C ATOM 554 NZ LYS A 35 -5.028 3.014 5.992 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.750 0.587 0.394 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.354 0.023 3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.909 1.422 0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.378 1.374 2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.780 2.570 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.225 3.491 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.704 1.781 3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.528 3.517 3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.961 3.805 4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.123 2.070 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.873 3.155 6.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.542 2.142 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.386 3.824 6.108 1.00 0.00 H new ATOM 568 N VAL A 36 -5.643 -1.891 3.004 1.00 0.00 N ATOM 569 CA VAL A 36 -6.402 -3.087 3.108 1.00 0.00 C ATOM 570 C VAL A 36 -7.697 -2.822 3.854 1.00 0.00 C ATOM 571 O VAL A 36 -7.717 -2.212 4.927 1.00 0.00 O ATOM 572 CB VAL A 36 -5.558 -4.204 3.788 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.141 -3.825 5.200 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.258 -5.556 3.751 1.00 0.00 C ATOM 0 H VAL A 36 -5.040 -1.713 3.807 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.663 -3.436 2.109 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.645 -4.303 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.554 -4.634 5.636 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.540 -2.916 5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.029 -3.653 5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.631 -6.304 4.237 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.212 -5.486 4.274 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.433 -5.847 2.715 1.00 0.00 H new ATOM 584 N CYS A 37 -8.774 -3.222 3.246 1.00 0.00 N ATOM 585 CA CYS A 37 -10.045 -3.009 3.760 1.00 0.00 C ATOM 586 C CYS A 37 -10.383 -4.095 4.770 1.00 0.00 C ATOM 587 O CYS A 37 -10.234 -5.276 4.469 1.00 0.00 O ATOM 588 CB CYS A 37 -11.018 -3.002 2.612 1.00 0.00 C ATOM 589 SG CYS A 37 -12.692 -2.928 3.162 1.00 0.00 S ATOM 0 H CYS A 37 -8.765 -3.717 2.354 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.097 -2.053 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.811 -2.148 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.874 -3.899 2.010 1.00 0.00 H new ATOM 594 N PRO A 38 -10.900 -3.711 5.948 1.00 0.00 N ATOM 595 CA PRO A 38 -11.179 -4.645 7.043 1.00 0.00 C ATOM 596 C PRO A 38 -12.223 -5.699 6.677 1.00 0.00 C ATOM 597 O PRO A 38 -12.116 -6.864 7.077 1.00 0.00 O ATOM 598 CB PRO A 38 -11.690 -3.743 8.171 1.00 0.00 C ATOM 599 CG PRO A 38 -12.161 -2.505 7.493 1.00 0.00 C ATOM 600 CD PRO A 38 -11.266 -2.326 6.306 1.00 0.00 C ATOM 0 HA PRO A 38 -10.293 -5.220 7.311 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.498 -4.222 8.723 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.900 -3.523 8.889 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.203 -2.599 7.187 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.101 -1.646 8.161 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.779 -1.821 5.488 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.388 -1.728 6.550 1.00 0.00 H new ATOM 608 N MET A 39 -13.217 -5.312 5.910 1.00 0.00 N ATOM 609 CA MET A 39 -14.226 -6.232 5.520 1.00 0.00 C ATOM 610 C MET A 39 -13.846 -6.920 4.220 1.00 0.00 C ATOM 611 O MET A 39 -14.092 -8.106 4.045 1.00 0.00 O ATOM 612 CB MET A 39 -15.534 -5.516 5.284 1.00 0.00 C ATOM 613 CG MET A 39 -16.684 -6.477 5.125 1.00 0.00 C ATOM 614 SD MET A 39 -18.065 -5.829 4.159 1.00 0.00 S ATOM 615 CE MET A 39 -18.418 -4.310 5.008 1.00 0.00 C ATOM 0 H MET A 39 -13.336 -4.365 5.551 1.00 0.00 H new ATOM 0 HA MET A 39 -14.329 -6.961 6.324 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.735 -4.845 6.119 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.452 -4.897 4.390 1.00 0.00 H new ATOM 0 HG2 MET A 39 -16.319 -7.387 4.650 1.00 0.00 H new ATOM 0 HG3 MET A 39 -17.047 -6.758 6.114 1.00 0.00 H new ATOM 0 HE1 MET A 39 -19.295 -3.840 4.563 1.00 0.00 H new ATOM 0 HE2 MET A 39 -18.613 -4.518 6.060 1.00 0.00 H new ATOM 0 HE3 MET A 39 -17.564 -3.639 4.923 1.00 0.00 H new ATOM 625 N CYS A 40 -13.196 -6.194 3.323 1.00 0.00 N ATOM 626 CA CYS A 40 -13.008 -6.719 1.981 1.00 0.00 C ATOM 627 C CYS A 40 -11.750 -7.550 1.855 1.00 0.00 C ATOM 628 O CYS A 40 -11.639 -8.386 0.975 1.00 0.00 O ATOM 629 CB CYS A 40 -12.989 -5.600 0.969 1.00 0.00 C ATOM 630 SG CYS A 40 -14.522 -4.722 0.686 1.00 0.00 S ATOM 0 H CYS A 40 -12.801 -5.269 3.492 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.855 -7.375 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.238 -4.875 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.656 -6.012 0.017 1.00 0.00 H new ATOM 635 N SER A 41 -10.811 -7.287 2.731 1.00 0.00 N ATOM 636 CA SER A 41 -9.498 -7.923 2.781 1.00 0.00 C ATOM 637 C SER A 41 -8.701 -7.666 1.494 1.00 0.00 C ATOM 638 O SER A 41 -7.762 -8.379 1.161 1.00 0.00 O ATOM 639 CB SER A 41 -9.561 -9.424 3.194 1.00 0.00 C ATOM 640 OG SER A 41 -10.375 -10.238 2.335 1.00 0.00 O ATOM 0 H SER A 41 -10.938 -6.592 3.467 1.00 0.00 H new ATOM 0 HA SER A 41 -8.940 -7.445 3.586 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.549 -9.828 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.945 -9.493 4.212 1.00 0.00 H new ATOM 0 HG SER A 41 -10.612 -9.730 1.531 1.00 0.00 H new ATOM 646 N GLU A 42 -9.052 -6.584 0.835 1.00 0.00 N ATOM 647 CA GLU A 42 -8.465 -6.182 -0.348 1.00 0.00 C ATOM 648 C GLU A 42 -7.703 -4.970 -0.081 1.00 0.00 C ATOM 649 O GLU A 42 -8.131 -4.084 0.669 1.00 0.00 O ATOM 650 CB GLU A 42 -9.505 -5.961 -1.425 1.00 0.00 C ATOM 651 CG GLU A 42 -9.368 -6.927 -2.570 1.00 0.00 C ATOM 652 CD GLU A 42 -8.128 -6.681 -3.380 1.00 0.00 C ATOM 653 OE1 GLU A 42 -7.018 -6.958 -2.892 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -8.237 -6.184 -4.516 1.00 0.00 O ATOM 0 H GLU A 42 -9.791 -5.957 1.154 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.798 -6.960 -0.720 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.500 -6.058 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.421 -4.942 -1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.350 -7.946 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.242 -6.847 -3.216 1.00 0.00 H new ATOM 661 N GLN A 43 -6.608 -4.981 -0.646 1.00 0.00 N ATOM 662 CA GLN A 43 -5.595 -3.980 -0.510 1.00 0.00 C ATOM 663 C GLN A 43 -5.664 -3.043 -1.710 1.00 0.00 C ATOM 664 O GLN A 43 -5.624 -3.490 -2.861 1.00 0.00 O ATOM 665 CB GLN A 43 -4.267 -4.716 -0.494 1.00 0.00 C ATOM 666 CG GLN A 43 -4.131 -5.740 0.625 1.00 0.00 C ATOM 667 CD GLN A 43 -2.793 -6.455 0.615 1.00 0.00 C ATOM 668 OE1 GLN A 43 -2.186 -6.638 -0.428 1.00 0.00 O ATOM 669 NE2 GLN A 43 -2.344 -6.899 1.759 1.00 0.00 N ATOM 0 H GLN A 43 -6.333 -5.734 -1.277 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.721 -3.388 0.396 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.133 -5.221 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.462 -3.987 -0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.263 -5.241 1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.930 -6.476 0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.873 -6.731 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.464 -7.414 1.796 1.00 0.00 H new ATOM 678 N PHE A 44 -5.768 -1.777 -1.435 1.00 0.00 N ATOM 679 CA PHE A 44 -5.867 -0.729 -2.439 1.00 0.00 C ATOM 680 C PHE A 44 -4.522 -0.052 -2.613 1.00 0.00 C ATOM 681 O PHE A 44 -3.779 0.048 -1.659 1.00 0.00 O ATOM 682 CB PHE A 44 -6.945 0.295 -2.027 1.00 0.00 C ATOM 683 CG PHE A 44 -8.359 -0.207 -2.183 1.00 0.00 C ATOM 684 CD1 PHE A 44 -8.853 -1.224 -1.377 1.00 0.00 C ATOM 685 CD2 PHE A 44 -9.192 0.336 -3.146 1.00 0.00 C ATOM 686 CE1 PHE A 44 -10.140 -1.687 -1.534 1.00 0.00 C ATOM 687 CE2 PHE A 44 -10.483 -0.122 -3.305 1.00 0.00 C ATOM 688 CZ PHE A 44 -10.955 -1.135 -2.501 1.00 0.00 C ATOM 0 H PHE A 44 -5.788 -1.421 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.157 -1.170 -3.392 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -6.784 0.579 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -6.822 1.197 -2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -8.220 -1.657 -0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.826 1.129 -3.781 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -10.511 -2.480 -0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -11.123 0.313 -4.059 1.00 0.00 H new ATOM 0 HZ PHE A 44 -11.964 -1.498 -2.627 1.00 0.00 H new ATOM 698 N PRO A 45 -4.209 0.453 -3.824 1.00 0.00 N ATOM 699 CA PRO A 45 -2.894 1.035 -4.131 1.00 0.00 C ATOM 700 C PRO A 45 -2.517 2.210 -3.213 1.00 0.00 C ATOM 701 O PRO A 45 -3.379 2.822 -2.582 1.00 0.00 O ATOM 702 CB PRO A 45 -3.044 1.543 -5.576 1.00 0.00 C ATOM 703 CG PRO A 45 -4.504 1.594 -5.832 1.00 0.00 C ATOM 704 CD PRO A 45 -5.116 0.529 -4.978 1.00 0.00 C ATOM 0 HA PRO A 45 -2.105 0.297 -3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.591 2.527 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.546 0.876 -6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.909 2.574 -5.581 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.721 1.420 -6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -6.130 0.790 -4.675 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -5.176 -0.423 -5.505 1.00 0.00 H new ATOM 712 N PRO A 46 -1.219 2.567 -3.162 1.00 0.00 N ATOM 713 CA PRO A 46 -0.715 3.703 -2.355 1.00 0.00 C ATOM 714 C PRO A 46 -1.331 5.030 -2.816 1.00 0.00 C ATOM 715 O PRO A 46 -1.374 6.013 -2.070 1.00 0.00 O ATOM 716 CB PRO A 46 0.789 3.709 -2.674 1.00 0.00 C ATOM 717 CG PRO A 46 0.890 2.979 -3.969 1.00 0.00 C ATOM 718 CD PRO A 46 -0.120 1.894 -3.876 1.00 0.00 C ATOM 0 HA PRO A 46 -0.953 3.600 -1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.174 4.725 -2.758 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.364 3.214 -1.892 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.684 3.639 -4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.891 2.575 -4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.429 1.537 -4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.256 1.031 -3.327 1.00 0.00 H new ATOM 726 N ASP A 47 -1.817 5.019 -4.049 1.00 0.00 N ATOM 727 CA ASP A 47 -2.426 6.171 -4.694 1.00 0.00 C ATOM 728 C ASP A 47 -3.816 6.414 -4.148 1.00 0.00 C ATOM 729 O ASP A 47 -4.419 7.455 -4.398 1.00 0.00 O ATOM 730 CB ASP A 47 -2.514 5.944 -6.208 1.00 0.00 C ATOM 731 CG ASP A 47 -1.175 5.675 -6.837 1.00 0.00 C ATOM 732 OD1 ASP A 47 -0.485 6.624 -7.235 1.00 0.00 O ATOM 733 OD2 ASP A 47 -0.779 4.502 -6.940 1.00 0.00 O1- ATOM 0 H ASP A 47 -1.798 4.189 -4.642 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.803 7.042 -4.490 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.179 5.103 -6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.961 6.821 -6.677 1.00 0.00 H new ATOM 738 N TYR A 48 -4.331 5.445 -3.419 1.00 0.00 N ATOM 739 CA TYR A 48 -5.600 5.543 -2.829 1.00 0.00 C ATOM 740 C TYR A 48 -5.459 6.292 -1.548 1.00 0.00 C ATOM 741 O TYR A 48 -4.792 5.842 -0.599 1.00 0.00 O ATOM 742 CB TYR A 48 -6.190 4.174 -2.560 1.00 0.00 C ATOM 743 CG TYR A 48 -7.558 3.992 -3.138 1.00 0.00 C ATOM 744 CD1 TYR A 48 -7.720 3.560 -4.443 1.00 0.00 C ATOM 745 CD2 TYR A 48 -8.686 4.262 -2.390 1.00 0.00 C ATOM 746 CE1 TYR A 48 -8.970 3.409 -4.989 1.00 0.00 C ATOM 747 CE2 TYR A 48 -9.943 4.110 -2.926 1.00 0.00 C ATOM 748 CZ TYR A 48 -10.080 3.684 -4.229 1.00 0.00 C ATOM 749 OH TYR A 48 -11.336 3.550 -4.782 1.00 0.00 O ATOM 0 H TYR A 48 -3.852 4.564 -3.232 1.00 0.00 H new ATOM 0 HA TYR A 48 -6.273 6.063 -3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -5.526 3.413 -2.971 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -6.234 4.011 -1.483 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.849 3.338 -5.041 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -8.580 4.598 -1.369 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.080 3.076 -6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.818 4.323 -2.329 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.014 3.781 -4.113 1.00 0.00 H new ATOM 759 N ASP A 49 -6.029 7.435 -1.555 1.00 0.00 N ATOM 760 CA ASP A 49 -6.056 8.329 -0.454 1.00 0.00 C ATOM 761 C ASP A 49 -6.862 7.678 0.602 1.00 0.00 C ATOM 762 O ASP A 49 -7.827 6.969 0.304 1.00 0.00 O ATOM 763 CB ASP A 49 -6.767 9.620 -0.833 1.00 0.00 C ATOM 764 CG ASP A 49 -6.511 10.755 0.155 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.939 10.655 1.328 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -5.881 11.759 -0.228 1.00 0.00 O ATOM 0 H ASP A 49 -6.518 7.797 -2.374 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.039 8.556 -0.135 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.441 9.930 -1.826 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.839 9.433 -0.893 1.00 0.00 H new ATOM 771 N GLN A 50 -6.522 7.928 1.795 1.00 0.00 N ATOM 772 CA GLN A 50 -7.206 7.339 2.901 1.00 0.00 C ATOM 773 C GLN A 50 -8.643 7.833 2.992 1.00 0.00 C ATOM 774 O GLN A 50 -9.502 7.118 3.426 1.00 0.00 O ATOM 775 CB GLN A 50 -6.505 7.572 4.209 1.00 0.00 C ATOM 776 CG GLN A 50 -6.470 9.000 4.690 1.00 0.00 C ATOM 777 CD GLN A 50 -6.213 9.035 6.160 1.00 0.00 C ATOM 778 OE1 GLN A 50 -5.072 9.108 6.613 1.00 0.00 O ATOM 779 NE2 GLN A 50 -7.277 8.947 6.919 1.00 0.00 N ATOM 0 H GLN A 50 -5.756 8.551 2.053 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.208 6.265 2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.989 6.963 4.972 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.480 7.214 4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.692 9.551 4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.417 9.492 4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.203 8.889 6.495 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.180 8.937 7.934 1.00 0.00 H new ATOM 788 N GLN A 51 -8.886 9.050 2.556 1.00 0.00 N ATOM 789 CA GLN A 51 -10.245 9.608 2.569 1.00 0.00 C ATOM 790 C GLN A 51 -11.094 8.904 1.514 1.00 0.00 C ATOM 791 O GLN A 51 -12.267 8.607 1.731 1.00 0.00 O ATOM 792 CB GLN A 51 -10.240 11.138 2.359 1.00 0.00 C ATOM 793 CG GLN A 51 -9.780 11.598 0.985 1.00 0.00 C ATOM 794 CD GLN A 51 -9.643 13.093 0.876 1.00 0.00 C ATOM 795 OE1 GLN A 51 -10.582 13.795 0.502 1.00 0.00 O ATOM 796 NE2 GLN A 51 -8.472 13.596 1.162 1.00 0.00 N ATOM 0 H GLN A 51 -8.173 9.679 2.187 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.682 9.432 3.552 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -11.247 11.517 2.534 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -9.594 11.591 3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.821 11.134 0.756 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -10.490 11.249 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.716 12.985 1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.314 14.600 1.078 1.00 0.00 H new ATOM 805 N VAL A 52 -10.451 8.567 0.411 1.00 0.00 N ATOM 806 CA VAL A 52 -11.082 7.883 -0.689 1.00 0.00 C ATOM 807 C VAL A 52 -11.302 6.420 -0.277 1.00 0.00 C ATOM 808 O VAL A 52 -12.321 5.810 -0.584 1.00 0.00 O ATOM 809 CB VAL A 52 -10.183 8.008 -1.959 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.745 7.288 -3.148 1.00 0.00 C ATOM 811 CG2 VAL A 52 -10.002 9.457 -2.324 1.00 0.00 C ATOM 0 H VAL A 52 -9.462 8.766 0.258 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.049 8.325 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.229 7.546 -1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.075 7.412 -3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.846 6.227 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.724 7.700 -3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.373 9.533 -3.211 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.974 9.905 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.527 9.984 -1.497 1.00 0.00 H new ATOM 821 N PHE A 53 -10.353 5.903 0.476 1.00 0.00 N ATOM 822 CA PHE A 53 -10.429 4.571 1.038 1.00 0.00 C ATOM 823 C PHE A 53 -11.528 4.493 2.108 1.00 0.00 C ATOM 824 O PHE A 53 -12.340 3.574 2.098 1.00 0.00 O ATOM 825 CB PHE A 53 -9.069 4.175 1.611 1.00 0.00 C ATOM 826 CG PHE A 53 -9.050 2.855 2.304 1.00 0.00 C ATOM 827 CD1 PHE A 53 -9.106 1.676 1.585 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.971 2.796 3.681 1.00 0.00 C ATOM 829 CE1 PHE A 53 -9.084 0.466 2.234 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.944 1.594 4.333 1.00 0.00 C ATOM 831 CZ PHE A 53 -9.000 0.429 3.611 1.00 0.00 C ATOM 0 H PHE A 53 -9.497 6.402 0.718 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.691 3.866 0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.339 4.156 0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.747 4.944 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -9.167 1.706 0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.930 3.712 4.252 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -9.132 -0.453 1.669 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.879 1.562 5.411 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.978 -0.522 4.123 1.00 0.00 H new ATOM 841 N GLU A 54 -11.564 5.474 3.016 1.00 0.00 N ATOM 842 CA GLU A 54 -12.605 5.538 4.042 1.00 0.00 C ATOM 843 C GLU A 54 -13.985 5.617 3.392 1.00 0.00 C ATOM 844 O GLU A 54 -14.945 5.050 3.889 1.00 0.00 O ATOM 845 CB GLU A 54 -12.399 6.731 5.001 1.00 0.00 C ATOM 846 CG GLU A 54 -11.230 6.594 5.990 1.00 0.00 C ATOM 847 CD GLU A 54 -11.380 5.403 6.914 1.00 0.00 C ATOM 848 OE1 GLU A 54 -12.102 5.521 7.930 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -10.784 4.339 6.651 1.00 0.00 O ATOM 0 H GLU A 54 -10.884 6.233 3.060 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.537 4.625 4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.244 7.630 4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.317 6.880 5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.298 6.501 5.433 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -11.156 7.504 6.586 1.00 0.00 H new ATOM 856 N ARG A 55 -14.061 6.305 2.256 1.00 0.00 N ATOM 857 CA ARG A 55 -15.297 6.433 1.489 1.00 0.00 C ATOM 858 C ARG A 55 -15.763 5.059 1.018 1.00 0.00 C ATOM 859 O ARG A 55 -16.959 4.743 1.057 1.00 0.00 O ATOM 860 CB ARG A 55 -15.055 7.329 0.293 1.00 0.00 C ATOM 861 CG ARG A 55 -16.090 8.423 0.114 1.00 0.00 C ATOM 862 CD ARG A 55 -16.090 9.380 1.302 1.00 0.00 C ATOM 863 NE ARG A 55 -17.097 10.437 1.155 1.00 0.00 N ATOM 864 CZ ARG A 55 -17.497 11.268 2.129 1.00 0.00 C ATOM 865 NH1 ARG A 55 -16.958 11.195 3.347 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -18.425 12.181 1.875 1.00 0.00 N ATOM 0 H ARG A 55 -13.266 6.790 1.841 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.070 6.870 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.071 7.788 0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.032 6.715 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.884 8.976 -0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -17.079 7.978 0.002 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -16.282 8.821 2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.103 9.831 1.405 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.528 10.549 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -16.235 10.503 3.544 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -17.269 11.831 4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -18.832 12.249 0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -18.732 12.815 2.613 1.00 0.00 H new ATOM 880 N HIS A 56 -14.810 4.261 0.575 1.00 0.00 N ATOM 881 CA HIS A 56 -15.057 2.883 0.189 1.00 0.00 C ATOM 882 C HIS A 56 -15.549 2.087 1.375 1.00 0.00 C ATOM 883 O HIS A 56 -16.598 1.485 1.313 1.00 0.00 O ATOM 884 CB HIS A 56 -13.778 2.235 -0.425 1.00 0.00 C ATOM 885 CG HIS A 56 -13.745 0.704 -0.427 1.00 0.00 C ATOM 886 ND1 HIS A 56 -14.464 -0.105 -1.288 1.00 0.00 N ATOM 887 CD2 HIS A 56 -13.026 -0.142 0.364 1.00 0.00 C ATOM 888 CE1 HIS A 56 -14.172 -1.392 -0.983 1.00 0.00 C ATOM 889 NE2 HIS A 56 -13.297 -1.466 0.020 1.00 0.00 N ATOM 0 H HIS A 56 -13.838 4.551 0.472 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.832 2.875 -0.577 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.674 2.584 -1.452 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.909 2.598 0.124 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.346 0.168 1.143 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -14.594 -2.248 -1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -12.909 -2.309 0.444 1.00 0.00 H new ATOM 897 N VAL A 57 -14.839 2.180 2.476 1.00 0.00 N ATOM 898 CA VAL A 57 -15.119 1.348 3.635 1.00 0.00 C ATOM 899 C VAL A 57 -16.492 1.678 4.179 1.00 0.00 C ATOM 900 O VAL A 57 -17.317 0.805 4.437 1.00 0.00 O ATOM 901 CB VAL A 57 -14.042 1.520 4.740 1.00 0.00 C ATOM 902 CG1 VAL A 57 -14.357 0.649 5.938 1.00 0.00 C ATOM 903 CG2 VAL A 57 -12.668 1.165 4.200 1.00 0.00 C ATOM 0 H VAL A 57 -14.059 2.825 2.598 1.00 0.00 H new ATOM 0 HA VAL A 57 -15.095 0.305 3.318 1.00 0.00 H new ATOM 0 HB VAL A 57 -14.046 2.564 5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -13.589 0.786 6.699 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -15.328 0.930 6.347 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -14.381 -0.397 5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.924 1.291 4.987 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -12.667 0.129 3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.425 1.820 3.363 1.00 0.00 H new ATOM 913 N GLN A 58 -16.763 2.940 4.244 1.00 0.00 N ATOM 914 CA GLN A 58 -18.009 3.418 4.744 1.00 0.00 C ATOM 915 C GLN A 58 -19.193 3.074 3.837 1.00 0.00 C ATOM 916 O GLN A 58 -20.288 2.943 4.316 1.00 0.00 O ATOM 917 CB GLN A 58 -17.939 4.909 5.006 1.00 0.00 C ATOM 918 CG GLN A 58 -17.144 5.271 6.250 1.00 0.00 C ATOM 919 CD GLN A 58 -17.804 4.775 7.527 1.00 0.00 C ATOM 920 OE1 GLN A 58 -18.601 5.489 8.143 1.00 0.00 O ATOM 921 NE2 GLN A 58 -17.516 3.557 7.912 1.00 0.00 N ATOM 0 H GLN A 58 -16.120 3.675 3.949 1.00 0.00 H new ATOM 0 HA GLN A 58 -18.189 2.900 5.686 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.491 5.401 4.143 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.952 5.300 5.105 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -16.143 4.847 6.174 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -17.028 6.354 6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -16.852 2.997 7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -17.955 3.169 8.747 1.00 0.00 H new ATOM 930 N THR A 59 -18.966 2.873 2.555 1.00 0.00 N ATOM 931 CA THR A 59 -20.064 2.607 1.663 1.00 0.00 C ATOM 932 C THR A 59 -20.539 1.157 1.764 1.00 0.00 C ATOM 933 O THR A 59 -21.731 0.901 1.641 1.00 0.00 O ATOM 934 CB THR A 59 -19.817 3.038 0.180 1.00 0.00 C ATOM 935 OG1 THR A 59 -21.038 2.964 -0.533 1.00 0.00 O ATOM 936 CG2 THR A 59 -18.823 2.142 -0.530 1.00 0.00 C ATOM 0 H THR A 59 -18.045 2.889 2.117 1.00 0.00 H new ATOM 0 HA THR A 59 -20.871 3.252 2.010 1.00 0.00 H new ATOM 0 HB THR A 59 -19.416 4.051 0.206 1.00 0.00 H new ATOM 0 HG1 THR A 59 -21.746 3.402 -0.016 1.00 0.00 H new ATOM 0 HG21 THR A 59 -18.690 2.487 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 59 -17.866 2.175 -0.009 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.197 1.118 -0.538 1.00 0.00 H new ATOM 944 N HIS A 60 -19.635 0.207 2.023 1.00 0.00 N ATOM 945 CA HIS A 60 -20.083 -1.156 2.210 1.00 0.00 C ATOM 946 C HIS A 60 -20.416 -1.444 3.659 1.00 0.00 C ATOM 947 O HIS A 60 -21.000 -2.481 3.987 1.00 0.00 O ATOM 948 CB HIS A 60 -19.199 -2.247 1.584 1.00 0.00 C ATOM 949 CG HIS A 60 -17.741 -2.280 1.911 1.00 0.00 C ATOM 950 ND1 HIS A 60 -17.090 -3.409 2.307 1.00 0.00 N ATOM 951 CD2 HIS A 60 -16.837 -1.302 1.957 1.00 0.00 C ATOM 952 CE1 HIS A 60 -15.830 -3.081 2.596 1.00 0.00 C ATOM 953 NE2 HIS A 60 -15.641 -1.792 2.427 1.00 0.00 N ATOM 0 H HIS A 60 -18.629 0.356 2.104 1.00 0.00 H new ATOM 0 HA HIS A 60 -21.003 -1.214 1.628 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -19.620 -3.212 1.865 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -19.291 -2.162 0.501 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -17.496 -4.343 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -17.017 -0.277 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -15.072 -3.777 2.923 1.00 0.00 H new ATOM 961 N PHE A 61 -20.039 -0.528 4.527 1.00 0.00 N ATOM 962 CA PHE A 61 -20.488 -0.572 5.906 1.00 0.00 C ATOM 963 C PHE A 61 -21.881 -0.005 5.960 1.00 0.00 C ATOM 964 O PHE A 61 -22.734 -0.479 6.693 1.00 0.00 O ATOM 965 CB PHE A 61 -19.594 0.275 6.829 1.00 0.00 C ATOM 966 CG PHE A 61 -18.300 -0.348 7.283 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.712 -1.393 6.599 1.00 0.00 C ATOM 968 CD2 PHE A 61 -17.681 0.128 8.415 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.530 -1.954 7.043 1.00 0.00 C ATOM 970 CE2 PHE A 61 -16.501 -0.417 8.866 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.923 -1.465 8.180 1.00 0.00 C ATOM 0 H PHE A 61 -19.424 0.255 4.304 1.00 0.00 H new ATOM 0 HA PHE A 61 -20.450 -1.607 6.246 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -19.360 1.206 6.313 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -20.173 0.538 7.714 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.182 -1.777 5.706 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -18.130 0.945 8.960 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.083 -2.774 6.501 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -16.028 -0.025 9.755 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.999 -1.900 8.532 1.00 0.00 H new ATOM 981 N ASP A 62 -22.120 0.982 5.138 1.00 0.00 N ATOM 982 CA ASP A 62 -23.418 1.666 5.141 1.00 0.00 C ATOM 983 C ASP A 62 -24.387 0.938 4.241 1.00 0.00 C ATOM 984 O ASP A 62 -25.598 0.980 4.415 1.00 0.00 O ATOM 985 CB ASP A 62 -23.258 3.108 4.670 1.00 0.00 C ATOM 986 CG ASP A 62 -24.472 3.961 4.937 1.00 0.00 C ATOM 987 OD1 ASP A 62 -24.663 4.392 6.090 1.00 0.00 O1- ATOM 988 OD2 ASP A 62 -25.243 4.222 4.018 1.00 0.00 O ATOM 0 H ASP A 62 -21.450 1.340 4.457 1.00 0.00 H new ATOM 0 HA ASP A 62 -23.808 1.669 6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -22.395 3.551 5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -23.048 3.112 3.600 1.00 0.00 H new ATOM 993 N GLN A 63 -23.803 0.251 3.296 1.00 0.00 N ATOM 994 CA GLN A 63 -24.482 -0.490 2.243 1.00 0.00 C ATOM 995 C GLN A 63 -25.406 0.390 1.418 1.00 0.00 C ATOM 996 O GLN A 63 -26.426 -0.054 0.890 1.00 0.00 O ATOM 997 CB GLN A 63 -25.152 -1.769 2.748 1.00 0.00 C ATOM 998 CG GLN A 63 -24.145 -2.737 3.336 1.00 0.00 C ATOM 999 CD GLN A 63 -24.643 -4.151 3.441 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -25.830 -4.410 3.603 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -23.729 -5.077 3.343 1.00 0.00 N ATOM 0 H GLN A 63 -22.787 0.184 3.228 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.704 -0.828 1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -25.896 -1.516 3.503 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -25.682 -2.250 1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -23.244 -2.725 2.722 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -23.859 -2.389 4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -22.752 -4.817 3.209 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -23.992 -6.061 3.401 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.007 1.639 1.264 1.00 0.00 N ATOM 1011 CA ASN A 64 -25.734 2.578 0.413 1.00 0.00 C ATOM 1012 C ASN A 64 -25.328 2.368 -1.037 1.00 0.00 C ATOM 1013 O ASN A 64 -26.017 2.798 -1.977 1.00 0.00 O ATOM 1014 CB ASN A 64 -25.542 4.048 0.868 1.00 0.00 C ATOM 1015 CG ASN A 64 -24.100 4.586 0.841 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -23.279 4.212 0.018 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -23.782 5.426 1.779 1.00 0.00 N ATOM 0 H ASN A 64 -24.182 2.033 1.716 1.00 0.00 H new ATOM 0 HA ASN A 64 -26.801 2.377 0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -26.157 4.686 0.234 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -25.925 4.145 1.884 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -22.830 5.787 1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -24.484 5.725 2.456 1.00 0.00 H new ATOM 1024 N VAL A 65 -24.210 1.668 -1.180 1.00 0.00 N ATOM 1025 CA VAL A 65 -23.619 1.258 -2.438 1.00 0.00 C ATOM 1026 C VAL A 65 -23.243 2.441 -3.328 1.00 0.00 C ATOM 1027 O VAL A 65 -23.905 2.760 -4.326 1.00 0.00 O ATOM 1028 CB VAL A 65 -24.456 0.184 -3.201 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -23.704 -0.345 -4.420 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -24.809 -0.960 -2.269 1.00 0.00 C ATOM 0 H VAL A 65 -23.665 1.357 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 65 -22.686 0.764 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 65 -25.372 0.659 -3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -24.315 -1.091 -4.929 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -23.493 0.478 -5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -22.767 -0.800 -4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -25.393 -1.704 -2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -23.894 -1.419 -1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -25.394 -0.580 -1.431 1.00 0.00 H new ATOM 1040 N LEU A 66 -22.234 3.127 -2.896 1.00 0.00 N ATOM 1041 CA LEU A 66 -21.626 4.191 -3.629 1.00 0.00 C ATOM 1042 C LEU A 66 -20.360 3.639 -4.256 1.00 0.00 C ATOM 1043 O LEU A 66 -19.277 3.661 -3.664 1.00 0.00 O ATOM 1044 CB LEU A 66 -21.321 5.394 -2.720 1.00 0.00 C ATOM 1045 CG LEU A 66 -20.647 6.595 -3.386 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -21.511 7.145 -4.501 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -20.345 7.673 -2.360 1.00 0.00 C ATOM 0 H LEU A 66 -21.795 2.956 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 66 -22.304 4.556 -4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -22.257 5.731 -2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -20.683 5.053 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 66 -19.705 6.261 -3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -21.012 7.998 -4.961 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -21.672 6.371 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -22.471 7.462 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -19.866 8.519 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -21.274 8.002 -1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -19.678 7.272 -1.596 1.00 0.00 H new ATOM 1059 N ASN A 67 -20.567 3.015 -5.377 1.00 0.00 N ATOM 1060 CA ASN A 67 -19.568 2.356 -6.191 1.00 0.00 C ATOM 1061 C ASN A 67 -20.285 1.962 -7.448 1.00 0.00 C ATOM 1062 O ASN A 67 -21.527 1.946 -7.448 1.00 0.00 O ATOM 1063 CB ASN A 67 -18.931 1.128 -5.476 1.00 0.00 C ATOM 1064 CG ASN A 67 -19.934 0.142 -4.897 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -20.384 -0.776 -5.565 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -20.261 0.313 -3.631 1.00 0.00 N ATOM 0 H ASN A 67 -21.500 2.943 -5.782 1.00 0.00 H new ATOM 0 HA ASN A 67 -18.726 3.017 -6.395 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -18.292 0.602 -6.186 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -18.287 1.486 -4.672 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -20.909 -0.333 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -19.866 1.091 -3.103 1.00 0.00 H new ATOM 1073 N PHE A 68 -19.587 1.673 -8.509 1.00 0.00 N ATOM 1074 CA PHE A 68 -20.277 1.477 -9.758 1.00 0.00 C ATOM 1075 C PHE A 68 -20.136 0.077 -10.321 1.00 0.00 C ATOM 1076 O PHE A 68 -19.054 -0.332 -10.777 1.00 0.00 O ATOM 1077 CB PHE A 68 -19.865 2.539 -10.787 1.00 0.00 C ATOM 1078 CG PHE A 68 -20.669 2.493 -12.059 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -21.965 2.983 -12.086 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -20.142 1.953 -13.213 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -22.715 2.937 -13.243 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -20.886 1.903 -14.368 1.00 0.00 C ATOM 1083 CZ PHE A 68 -22.174 2.395 -14.386 1.00 0.00 C ATOM 0 H PHE A 68 -18.573 1.570 -8.541 1.00 0.00 H new ATOM 0 HA PHE A 68 -21.338 1.598 -9.538 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -19.968 3.527 -10.338 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -18.810 2.408 -11.029 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -22.393 3.406 -11.190 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -19.134 1.565 -13.210 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -23.723 3.325 -13.251 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -20.460 1.477 -15.264 1.00 0.00 H new ATOM 0 HZ PHE A 68 -22.756 2.355 -15.295 1.00 0.00 H new ATOM 1093 N ASP A 69 -21.226 -0.642 -10.271 1.00 0.00 N ATOM 1094 CA ASP A 69 -21.370 -1.942 -10.883 1.00 0.00 C ATOM 1095 C ASP A 69 -22.829 -2.265 -10.921 1.00 0.00 C ATOM 1096 O ASP A 69 -23.392 -2.739 -9.899 1.00 0.00 O ATOM 1097 CB ASP A 69 -20.588 -3.045 -10.171 1.00 0.00 C ATOM 1098 CG ASP A 69 -20.665 -4.371 -10.912 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -20.214 -4.444 -12.072 1.00 0.00 O ATOM 1100 OD2 ASP A 69 -21.134 -5.378 -10.324 1.00 0.00 O1- ATOM 1101 OXT ASP A 69 -23.463 -1.961 -11.933 1.00 0.00 O ATOM 0 H ASP A 69 -22.068 -0.331 -9.787 1.00 0.00 H new ATOM 0 HA ASP A 69 -20.947 -1.898 -11.887 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -19.545 -2.744 -10.074 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -20.978 -3.171 -9.161 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 7.170 1.671 2.343 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -14.140 -2.608 1.437 1.00 0.00 ZN