USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.162 X(o=0.16,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.091 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.375 K(o=-0.37,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-0.14) USER MOD Single : A 30 GLN : amide:sc=-0.00145 X(o=-0.0014,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0748 K(o=-0.075,f=-1.4) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0912 USER MOD Single : A 41 SER OG : rot 26:sc= 0.39 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.841 -14.151 -12.779 1.00 0.00 N ATOM 2 CA GLY A 1 -11.807 -15.066 -12.330 1.00 0.00 C ATOM 3 C GLY A 1 -10.601 -14.344 -11.761 1.00 0.00 C ATOM 4 O GLY A 1 -9.508 -14.413 -12.322 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.643 -14.693 -13.159 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.163 -13.571 -11.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.458 -13.532 -13.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.219 -15.732 -11.572 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.492 -15.691 -13.165 1.00 0.00 H new ATOM 8 N SER A 2 -10.801 -13.648 -10.646 1.00 0.00 N ATOM 9 CA SER A 2 -9.722 -12.906 -10.005 1.00 0.00 C ATOM 10 C SER A 2 -9.000 -12.017 -11.013 1.00 0.00 C ATOM 11 O SER A 2 -7.773 -11.925 -11.008 1.00 0.00 O ATOM 12 CB SER A 2 -8.728 -13.870 -9.354 1.00 0.00 C ATOM 13 OG SER A 2 -9.331 -14.577 -8.284 1.00 0.00 O ATOM 0 H SER A 2 -11.700 -13.583 -10.168 1.00 0.00 H new ATOM 0 HA SER A 2 -10.159 -12.271 -9.234 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.360 -14.576 -10.099 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.865 -13.315 -8.987 1.00 0.00 H new ATOM 0 HG SER A 2 -8.676 -15.188 -7.885 1.00 0.00 H new ATOM 19 N SER A 3 -9.772 -11.366 -11.877 1.00 0.00 N ATOM 20 CA SER A 3 -9.207 -10.487 -12.895 1.00 0.00 C ATOM 21 C SER A 3 -8.240 -9.485 -12.271 1.00 0.00 C ATOM 22 O SER A 3 -8.146 -9.374 -11.049 1.00 0.00 O ATOM 23 CB SER A 3 -10.322 -9.745 -13.634 1.00 0.00 C ATOM 24 OG SER A 3 -10.976 -8.824 -12.779 1.00 0.00 O ATOM 0 H SER A 3 -10.790 -11.430 -11.893 1.00 0.00 H new ATOM 0 HA SER A 3 -8.656 -11.102 -13.607 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.905 -9.217 -14.492 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.045 -10.462 -14.022 1.00 0.00 H new ATOM 0 HG SER A 3 -11.683 -8.362 -13.276 1.00 0.00 H new ATOM 30 N GLY A 4 -7.523 -8.756 -13.121 1.00 0.00 N ATOM 31 CA GLY A 4 -6.572 -7.772 -12.636 1.00 0.00 C ATOM 32 C GLY A 4 -6.751 -6.419 -13.295 1.00 0.00 C ATOM 33 O GLY A 4 -5.880 -5.963 -14.036 1.00 0.00 O ATOM 0 H GLY A 4 -7.584 -8.829 -14.137 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.683 -7.665 -11.557 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.559 -8.130 -12.818 1.00 0.00 H new ATOM 37 N SER A 5 -7.883 -5.777 -13.027 1.00 0.00 N ATOM 38 CA SER A 5 -8.176 -4.470 -13.604 1.00 0.00 C ATOM 39 C SER A 5 -7.784 -3.352 -12.644 1.00 0.00 C ATOM 40 O SER A 5 -8.588 -2.916 -11.820 1.00 0.00 O ATOM 41 CB SER A 5 -9.662 -4.363 -13.950 1.00 0.00 C ATOM 42 OG SER A 5 -9.962 -5.075 -15.138 1.00 0.00 O ATOM 0 H SER A 5 -8.613 -6.140 -12.414 1.00 0.00 H new ATOM 0 HA SER A 5 -7.589 -4.364 -14.517 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.259 -4.755 -13.127 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.936 -3.315 -14.072 1.00 0.00 H new ATOM 0 HG SER A 5 -10.918 -4.992 -15.336 1.00 0.00 H new ATOM 48 N SER A 6 -6.542 -2.892 -12.756 1.00 0.00 N ATOM 49 CA SER A 6 -6.040 -1.827 -11.895 1.00 0.00 C ATOM 50 C SER A 6 -4.719 -1.278 -12.424 1.00 0.00 C ATOM 51 O SER A 6 -3.836 -2.034 -12.828 1.00 0.00 O ATOM 52 CB SER A 6 -5.856 -2.341 -10.466 1.00 0.00 C ATOM 53 OG SER A 6 -5.156 -1.400 -9.672 1.00 0.00 O ATOM 0 H SER A 6 -5.865 -3.240 -13.435 1.00 0.00 H new ATOM 0 HA SER A 6 -6.773 -1.021 -11.892 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.830 -2.544 -10.021 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.311 -3.285 -10.483 1.00 0.00 H new ATOM 0 HG SER A 6 -5.053 -1.751 -8.763 1.00 0.00 H new ATOM 59 N GLY A 7 -4.590 0.046 -12.419 1.00 0.00 N ATOM 60 CA GLY A 7 -3.375 0.675 -12.901 1.00 0.00 C ATOM 61 C GLY A 7 -2.202 0.464 -11.963 1.00 0.00 C ATOM 62 O GLY A 7 -2.280 -0.333 -11.028 1.00 0.00 O ATOM 0 H GLY A 7 -5.306 0.694 -12.090 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.127 0.274 -13.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.548 1.744 -13.027 1.00 0.00 H new ATOM 66 N THR A 8 -1.110 1.180 -12.214 1.00 0.00 N ATOM 67 CA THR A 8 0.085 1.065 -11.387 1.00 0.00 C ATOM 68 C THR A 8 0.684 2.436 -11.094 1.00 0.00 C ATOM 69 O THR A 8 0.602 3.348 -11.916 1.00 0.00 O ATOM 70 CB THR A 8 1.153 0.184 -12.062 1.00 0.00 C ATOM 71 OG1 THR A 8 2.330 0.131 -11.248 1.00 0.00 O ATOM 72 CG2 THR A 8 1.507 0.723 -13.440 1.00 0.00 C ATOM 0 H THR A 8 -1.029 1.845 -12.983 1.00 0.00 H new ATOM 0 HA THR A 8 -0.222 0.598 -10.451 1.00 0.00 H new ATOM 0 HB THR A 8 0.745 -0.820 -12.176 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.004 -0.432 -11.683 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.263 0.085 -13.897 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.615 0.735 -14.066 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.897 1.736 -13.345 1.00 0.00 H new ATOM 80 N GLY A 9 1.288 2.574 -9.918 1.00 0.00 N ATOM 81 CA GLY A 9 1.893 3.837 -9.538 1.00 0.00 C ATOM 82 C GLY A 9 3.054 3.660 -8.580 1.00 0.00 C ATOM 83 O GLY A 9 3.729 2.631 -8.598 1.00 0.00 O ATOM 0 H GLY A 9 1.369 1.833 -9.221 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.240 4.354 -10.433 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.138 4.473 -9.075 1.00 0.00 H new ATOM 87 N GLU A 10 3.288 4.665 -7.743 1.00 0.00 N ATOM 88 CA GLU A 10 4.378 4.615 -6.775 1.00 0.00 C ATOM 89 C GLU A 10 3.967 5.268 -5.459 1.00 0.00 C ATOM 90 O GLU A 10 3.349 6.333 -5.447 1.00 0.00 O ATOM 91 CB GLU A 10 5.620 5.311 -7.336 1.00 0.00 C ATOM 92 CG GLU A 10 6.299 4.535 -8.452 1.00 0.00 C ATOM 93 CD GLU A 10 7.322 3.543 -7.935 1.00 0.00 C ATOM 94 OE1 GLU A 10 6.912 2.540 -7.312 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.531 3.768 -8.152 1.00 0.00 O ATOM 0 H GLU A 10 2.738 5.524 -7.715 1.00 0.00 H new ATOM 0 HA GLU A 10 4.612 3.568 -6.584 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.337 6.296 -7.709 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.334 5.469 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.544 4.004 -9.031 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.787 5.234 -9.130 1.00 0.00 H new ATOM 102 N LYS A 11 4.313 4.621 -4.351 1.00 0.00 N ATOM 103 CA LYS A 11 3.982 5.137 -3.028 1.00 0.00 C ATOM 104 C LYS A 11 5.122 4.886 -2.045 1.00 0.00 C ATOM 105 O LYS A 11 5.800 3.860 -2.094 1.00 0.00 O ATOM 106 CB LYS A 11 2.697 4.487 -2.511 1.00 0.00 C ATOM 107 CG LYS A 11 1.433 5.216 -2.937 1.00 0.00 C ATOM 108 CD LYS A 11 0.926 4.715 -4.278 1.00 0.00 C ATOM 109 CE LYS A 11 -0.498 5.180 -4.544 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.036 4.621 -5.816 1.00 0.00 N ATOM 0 H LYS A 11 4.823 3.738 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 11 3.829 6.213 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.651 3.458 -2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.733 4.445 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.660 5.079 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.632 6.286 -2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.581 5.072 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.964 3.626 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.139 4.879 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.522 6.269 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.008 4.961 -5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.439 4.929 -6.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.037 3.582 -5.766 1.00 0.00 H new ATOM 124 N PRO A 12 5.337 5.843 -1.131 1.00 0.00 N ATOM 125 CA PRO A 12 6.393 5.747 -0.118 1.00 0.00 C ATOM 126 C PRO A 12 6.097 4.678 0.928 1.00 0.00 C ATOM 127 O PRO A 12 7.012 4.109 1.524 1.00 0.00 O ATOM 128 CB PRO A 12 6.396 7.137 0.524 1.00 0.00 C ATOM 129 CG PRO A 12 5.018 7.659 0.304 1.00 0.00 C ATOM 130 CD PRO A 12 4.567 7.093 -1.014 1.00 0.00 C ATOM 0 HA PRO A 12 7.351 5.461 -0.553 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.633 7.082 1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.143 7.784 0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.351 7.352 1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.012 8.749 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.493 6.906 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.780 7.774 -1.838 1.00 0.00 H new ATOM 138 N TYR A 13 4.815 4.408 1.145 1.00 0.00 N ATOM 139 CA TYR A 13 4.399 3.408 2.121 1.00 0.00 C ATOM 140 C TYR A 13 3.841 2.169 1.427 1.00 0.00 C ATOM 141 O TYR A 13 3.051 2.272 0.489 1.00 0.00 O ATOM 142 CB TYR A 13 3.348 3.993 3.066 1.00 0.00 C ATOM 143 CG TYR A 13 3.779 5.283 3.726 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.579 5.271 4.863 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.387 6.513 3.215 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.975 6.447 5.470 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.779 7.694 3.815 1.00 0.00 C ATOM 148 CZ TYR A 13 4.573 7.656 4.942 1.00 0.00 C ATOM 149 OH TYR A 13 4.964 8.830 5.543 1.00 0.00 O ATOM 0 H TYR A 13 4.046 4.868 0.658 1.00 0.00 H new ATOM 0 HA TYR A 13 5.275 3.115 2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.428 4.170 2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.117 3.259 3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.896 4.326 5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.765 6.547 2.333 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.596 6.420 6.353 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.465 8.642 3.404 1.00 0.00 H new ATOM 0 HH TYR A 13 4.597 9.590 5.046 1.00 0.00 H new ATOM 159 N SER A 14 4.258 0.997 1.896 1.00 0.00 N ATOM 160 CA SER A 14 3.804 -0.263 1.320 1.00 0.00 C ATOM 161 C SER A 14 3.658 -1.332 2.398 1.00 0.00 C ATOM 162 O SER A 14 4.430 -1.372 3.357 1.00 0.00 O ATOM 163 CB SER A 14 4.781 -0.738 0.243 1.00 0.00 C ATOM 164 OG SER A 14 4.978 0.261 -0.743 1.00 0.00 O ATOM 0 H SER A 14 4.910 0.894 2.674 1.00 0.00 H new ATOM 0 HA SER A 14 2.828 -0.095 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.736 -0.994 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.398 -1.645 -0.225 1.00 0.00 H new ATOM 0 HG SER A 14 5.607 -0.066 -1.419 1.00 0.00 H new ATOM 170 N CYS A 15 2.664 -2.198 2.234 1.00 0.00 N ATOM 171 CA CYS A 15 2.415 -3.268 3.192 1.00 0.00 C ATOM 172 C CYS A 15 3.153 -4.542 2.788 1.00 0.00 C ATOM 173 O CYS A 15 2.862 -5.138 1.752 1.00 0.00 O ATOM 174 CB CYS A 15 0.914 -3.547 3.298 1.00 0.00 C ATOM 175 SG CYS A 15 0.505 -5.095 4.168 1.00 0.00 S ATOM 0 H CYS A 15 2.017 -2.180 1.446 1.00 0.00 H new ATOM 0 HA CYS A 15 2.787 -2.946 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.436 -2.715 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.490 -3.584 2.294 1.00 0.00 H new ATOM 180 N ASN A 16 4.109 -4.952 3.615 1.00 0.00 N ATOM 181 CA ASN A 16 4.889 -6.154 3.345 1.00 0.00 C ATOM 182 C ASN A 16 4.247 -7.377 3.994 1.00 0.00 C ATOM 183 O ASN A 16 4.935 -8.230 4.553 1.00 0.00 O ATOM 184 CB ASN A 16 6.321 -5.984 3.858 1.00 0.00 C ATOM 185 CG ASN A 16 6.405 -6.054 5.370 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.516 -5.577 6.076 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.479 -6.650 5.876 1.00 0.00 N ATOM 0 H ASN A 16 4.362 -4.470 4.477 1.00 0.00 H new ATOM 0 HA ASN A 16 4.912 -6.307 2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.954 -6.759 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.714 -5.026 3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.591 -6.726 6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.191 -7.031 5.254 1.00 0.00 H new ATOM 194 N VAL A 17 2.922 -7.455 3.914 1.00 0.00 N ATOM 195 CA VAL A 17 2.186 -8.574 4.491 1.00 0.00 C ATOM 196 C VAL A 17 1.238 -9.192 3.470 1.00 0.00 C ATOM 197 O VAL A 17 1.317 -10.385 3.176 1.00 0.00 O ATOM 198 CB VAL A 17 1.378 -8.136 5.727 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.578 -9.303 6.283 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.301 -7.557 6.789 1.00 0.00 C ATOM 0 H VAL A 17 2.337 -6.757 3.455 1.00 0.00 H new ATOM 0 HA VAL A 17 2.924 -9.317 4.793 1.00 0.00 H new ATOM 0 HB VAL A 17 0.677 -7.358 5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.014 -8.974 7.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.111 -9.667 5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.257 -10.105 6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.713 -7.253 7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.027 -8.312 7.090 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.824 -6.691 6.383 1.00 0.00 H new ATOM 210 N CYS A 18 0.340 -8.373 2.932 1.00 0.00 N ATOM 211 CA CYS A 18 -0.625 -8.839 1.943 1.00 0.00 C ATOM 212 C CYS A 18 -0.283 -8.304 0.556 1.00 0.00 C ATOM 213 O CYS A 18 -0.336 -9.033 -0.433 1.00 0.00 O ATOM 214 CB CYS A 18 -2.038 -8.405 2.336 1.00 0.00 C ATOM 215 SG CYS A 18 -2.336 -6.615 2.181 1.00 0.00 S ATOM 0 H CYS A 18 0.261 -7.383 3.164 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.582 -9.928 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.757 -8.937 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.225 -8.706 3.367 1.00 0.00 H new ATOM 220 N GLY A 19 0.068 -7.023 0.491 1.00 0.00 N ATOM 221 CA GLY A 19 0.413 -6.411 -0.778 1.00 0.00 C ATOM 222 C GLY A 19 -0.407 -5.168 -1.065 1.00 0.00 C ATOM 223 O GLY A 19 -1.229 -5.156 -1.982 1.00 0.00 O ATOM 0 H GLY A 19 0.119 -6.398 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.472 -6.152 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.263 -7.134 -1.579 1.00 0.00 H new ATOM 227 N LYS A 20 -0.185 -4.121 -0.279 1.00 0.00 N ATOM 228 CA LYS A 20 -0.909 -2.867 -0.452 1.00 0.00 C ATOM 229 C LYS A 20 0.053 -1.684 -0.495 1.00 0.00 C ATOM 230 O LYS A 20 1.250 -1.837 -0.254 1.00 0.00 O ATOM 231 CB LYS A 20 -1.918 -2.676 0.683 1.00 0.00 C ATOM 232 CG LYS A 20 -3.068 -1.751 0.326 1.00 0.00 C ATOM 233 CD LYS A 20 -4.290 -2.022 1.187 1.00 0.00 C ATOM 234 CE LYS A 20 -4.999 -3.299 0.762 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.916 -3.068 -0.389 1.00 0.00 N ATOM 0 H LYS A 20 0.491 -4.115 0.485 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.443 -2.913 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.320 -3.648 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.400 -2.278 1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.755 -0.715 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.327 -1.880 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.990 -2.102 2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.980 -1.181 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.259 -4.052 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.566 -3.697 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.380 -3.962 -0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.638 -2.368 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.372 -2.712 -1.201 1.00 0.00 H new ATOM 249 N ALA A 21 -0.479 -0.506 -0.802 1.00 0.00 N ATOM 250 CA ALA A 21 0.332 0.703 -0.873 1.00 0.00 C ATOM 251 C ALA A 21 -0.456 1.922 -0.405 1.00 0.00 C ATOM 252 O ALA A 21 -1.673 1.992 -0.583 1.00 0.00 O ATOM 253 CB ALA A 21 0.842 0.914 -2.291 1.00 0.00 C ATOM 0 H ALA A 21 -1.468 -0.363 -1.006 1.00 0.00 H new ATOM 0 HA ALA A 21 1.185 0.578 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.446 1.820 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.450 0.060 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.004 1.013 -2.971 1.00 0.00 H new ATOM 259 N PHE A 22 0.243 2.880 0.194 1.00 0.00 N ATOM 260 CA PHE A 22 -0.392 4.095 0.689 1.00 0.00 C ATOM 261 C PHE A 22 0.509 5.307 0.470 1.00 0.00 C ATOM 262 O PHE A 22 1.731 5.182 0.394 1.00 0.00 O ATOM 263 CB PHE A 22 -0.723 3.954 2.176 1.00 0.00 C ATOM 264 CG PHE A 22 -1.368 2.642 2.524 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.604 1.494 2.658 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.737 2.558 2.719 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.195 0.286 2.978 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.333 1.353 3.039 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.561 0.216 3.170 1.00 0.00 C ATOM 0 H PHE A 22 1.250 2.838 0.348 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.316 4.245 0.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.193 4.065 2.756 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.387 4.766 2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.465 1.543 2.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.346 3.445 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.589 -0.602 3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.402 1.301 3.186 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.024 -0.726 3.422 1.00 0.00 H new ATOM 279 N VAL A 23 -0.105 6.482 0.368 1.00 0.00 N ATOM 280 CA VAL A 23 0.639 7.718 0.159 1.00 0.00 C ATOM 281 C VAL A 23 1.156 8.279 1.479 1.00 0.00 C ATOM 282 O VAL A 23 2.276 8.787 1.555 1.00 0.00 O ATOM 283 CB VAL A 23 -0.228 8.785 -0.536 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.555 10.077 -0.712 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.732 8.271 -1.876 1.00 0.00 C ATOM 0 H VAL A 23 -1.116 6.603 0.427 1.00 0.00 H new ATOM 0 HA VAL A 23 1.485 7.473 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.092 8.995 0.095 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.073 10.819 -1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.862 10.452 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.438 9.887 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.343 9.037 -2.353 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.117 8.032 -2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.332 7.374 -1.720 1.00 0.00 H new ATOM 295 N LEU A 24 0.333 8.185 2.517 1.00 0.00 N ATOM 296 CA LEU A 24 0.706 8.683 3.837 1.00 0.00 C ATOM 297 C LEU A 24 1.062 7.532 4.773 1.00 0.00 C ATOM 298 O LEU A 24 0.824 6.366 4.457 1.00 0.00 O ATOM 299 CB LEU A 24 -0.435 9.507 4.434 1.00 0.00 C ATOM 300 CG LEU A 24 -1.027 10.588 3.530 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.274 11.189 4.161 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.004 11.671 3.247 1.00 0.00 C ATOM 0 H LEU A 24 -0.597 7.769 2.471 1.00 0.00 H new ATOM 0 HA LEU A 24 1.584 9.319 3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.235 8.826 4.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.075 9.982 5.346 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.310 10.127 2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.681 11.957 3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.019 10.407 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.017 11.634 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.435 12.432 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.318 12.128 4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.868 11.230 2.751 1.00 0.00 H new ATOM 314 N SER A 25 1.631 7.868 5.926 1.00 0.00 N ATOM 315 CA SER A 25 2.021 6.862 6.908 1.00 0.00 C ATOM 316 C SER A 25 0.808 6.368 7.690 1.00 0.00 C ATOM 317 O SER A 25 0.623 5.166 7.875 1.00 0.00 O ATOM 318 CB SER A 25 3.063 7.435 7.870 1.00 0.00 C ATOM 319 OG SER A 25 3.250 6.583 8.986 1.00 0.00 O ATOM 0 H SER A 25 1.832 8.829 6.204 1.00 0.00 H new ATOM 0 HA SER A 25 2.456 6.017 6.374 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.010 7.568 7.348 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.745 8.421 8.210 1.00 0.00 H new ATOM 0 HG SER A 25 3.922 6.971 9.585 1.00 0.00 H new ATOM 325 N ALA A 26 -0.016 7.305 8.146 1.00 0.00 N ATOM 326 CA ALA A 26 -1.213 6.967 8.907 1.00 0.00 C ATOM 327 C ALA A 26 -2.051 5.924 8.175 1.00 0.00 C ATOM 328 O ALA A 26 -2.479 4.931 8.765 1.00 0.00 O ATOM 329 CB ALA A 26 -2.038 8.216 9.176 1.00 0.00 C ATOM 0 H ALA A 26 0.123 8.305 8.002 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.900 6.541 9.860 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.928 7.948 9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.443 8.929 9.747 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.334 8.667 8.229 1.00 0.00 H new ATOM 335 N HIS A 27 -2.284 6.156 6.887 1.00 0.00 N ATOM 336 CA HIS A 27 -3.072 5.236 6.074 1.00 0.00 C ATOM 337 C HIS A 27 -2.515 3.818 6.164 1.00 0.00 C ATOM 338 O HIS A 27 -3.261 2.858 6.356 1.00 0.00 O ATOM 339 CB HIS A 27 -3.091 5.698 4.617 1.00 0.00 C ATOM 340 CG HIS A 27 -3.960 6.895 4.380 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.809 7.730 3.293 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.994 7.394 5.096 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.712 8.693 3.352 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.444 8.511 4.436 1.00 0.00 N ATOM 0 H HIS A 27 -1.938 6.973 6.384 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.092 5.232 6.459 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.073 5.931 4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.437 4.877 3.989 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.391 6.989 6.015 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.831 9.493 2.636 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.218 9.104 4.735 1.00 0.00 H new ATOM 352 N LEU A 28 -1.200 3.695 6.022 1.00 0.00 N ATOM 353 CA LEU A 28 -0.542 2.394 6.086 1.00 0.00 C ATOM 354 C LEU A 28 -0.733 1.755 7.458 1.00 0.00 C ATOM 355 O LEU A 28 -1.099 0.585 7.562 1.00 0.00 O ATOM 356 CB LEU A 28 0.950 2.540 5.782 1.00 0.00 C ATOM 357 CG LEU A 28 1.814 1.308 6.057 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.490 0.198 5.070 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.291 1.668 5.991 1.00 0.00 C ATOM 0 H LEU A 28 -0.568 4.480 5.862 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.997 1.746 5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.062 2.811 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.340 3.371 6.369 1.00 0.00 H new ATOM 0 HG LEU A 28 1.592 0.949 7.062 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.114 -0.670 5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.440 -0.078 5.165 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.683 0.546 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.891 0.780 6.189 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.528 2.052 4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.513 2.430 6.738 1.00 0.00 H new ATOM 371 N ASN A 29 -0.484 2.531 8.507 1.00 0.00 N ATOM 372 CA ASN A 29 -0.630 2.041 9.873 1.00 0.00 C ATOM 373 C ASN A 29 -2.021 1.455 10.095 1.00 0.00 C ATOM 374 O ASN A 29 -2.161 0.307 10.514 1.00 0.00 O ATOM 375 CB ASN A 29 -0.375 3.171 10.872 1.00 0.00 C ATOM 376 CG ASN A 29 1.101 3.363 11.163 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.708 2.582 11.895 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.685 4.409 10.589 1.00 0.00 N ATOM 0 H ASN A 29 -0.180 3.502 8.438 1.00 0.00 H new ATOM 0 HA ASN A 29 0.106 1.253 10.030 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.789 4.100 10.479 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.901 2.956 11.802 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.676 4.591 10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.142 5.030 9.989 1.00 0.00 H new ATOM 385 N GLN A 30 -3.045 2.252 9.809 1.00 0.00 N ATOM 386 CA GLN A 30 -4.425 1.813 9.978 1.00 0.00 C ATOM 387 C GLN A 30 -4.649 0.456 9.316 1.00 0.00 C ATOM 388 O GLN A 30 -5.341 -0.405 9.861 1.00 0.00 O ATOM 389 CB GLN A 30 -5.388 2.845 9.389 1.00 0.00 C ATOM 390 CG GLN A 30 -5.361 4.183 10.111 1.00 0.00 C ATOM 391 CD GLN A 30 -6.372 5.166 9.555 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.579 4.923 9.594 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.885 6.286 9.034 1.00 0.00 N ATOM 0 H GLN A 30 -2.945 3.205 9.459 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.619 1.714 11.046 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.141 3.003 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.401 2.444 9.421 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.560 4.024 11.171 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.362 4.613 10.035 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.878 6.447 9.022 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.518 6.985 8.646 1.00 0.00 H new ATOM 402 N HIS A 31 -4.059 0.273 8.139 1.00 0.00 N ATOM 403 CA HIS A 31 -4.194 -0.979 7.403 1.00 0.00 C ATOM 404 C HIS A 31 -3.665 -2.151 8.224 1.00 0.00 C ATOM 405 O HIS A 31 -4.311 -3.195 8.323 1.00 0.00 O ATOM 406 CB HIS A 31 -3.447 -0.895 6.072 1.00 0.00 C ATOM 407 CG HIS A 31 -3.467 -2.174 5.293 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.616 -2.703 4.743 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.469 -3.031 4.972 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.324 -3.830 4.118 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.028 -4.051 4.242 1.00 0.00 N ATOM 0 H HIS A 31 -3.483 0.975 7.675 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.253 -1.145 7.207 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.888 -0.103 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.412 -0.611 6.263 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.546 -2.289 4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.428 -2.931 5.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.026 -4.463 3.595 1.00 0.00 H new ATOM 419 N LEU A 32 -2.487 -1.972 8.811 1.00 0.00 N ATOM 420 CA LEU A 32 -1.870 -3.015 9.623 1.00 0.00 C ATOM 421 C LEU A 32 -2.841 -3.526 10.683 1.00 0.00 C ATOM 422 O LEU A 32 -2.733 -4.663 11.142 1.00 0.00 O ATOM 423 CB LEU A 32 -0.600 -2.485 10.291 1.00 0.00 C ATOM 424 CG LEU A 32 0.506 -2.011 9.348 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.502 -1.134 10.092 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.211 -3.200 8.712 1.00 0.00 C ATOM 0 H LEU A 32 -1.940 -1.114 8.740 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.608 -3.845 8.966 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.875 -1.655 10.942 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.194 -3.270 10.929 1.00 0.00 H new ATOM 0 HG LEU A 32 0.051 -1.417 8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.282 -0.806 9.405 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.987 -0.264 10.499 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.951 -1.703 10.906 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.995 -2.843 8.044 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.653 -3.821 9.492 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.491 -3.789 8.144 1.00 0.00 H new ATOM 438 N ARG A 33 -3.790 -2.678 11.065 1.00 0.00 N ATOM 439 CA ARG A 33 -4.781 -3.044 12.070 1.00 0.00 C ATOM 440 C ARG A 33 -5.476 -4.351 11.699 1.00 0.00 C ATOM 441 O ARG A 33 -5.977 -5.068 12.565 1.00 0.00 O ATOM 442 CB ARG A 33 -5.818 -1.929 12.225 1.00 0.00 C ATOM 443 CG ARG A 33 -5.214 -0.582 12.588 1.00 0.00 C ATOM 444 CD ARG A 33 -4.615 -0.599 13.985 1.00 0.00 C ATOM 445 NE ARG A 33 -4.662 0.718 14.617 1.00 0.00 N ATOM 446 CZ ARG A 33 -5.740 1.204 15.223 1.00 0.00 C ATOM 447 NH1 ARG A 33 -6.853 0.486 15.279 1.00 0.00 N ATOM 448 NH2 ARG A 33 -5.705 2.410 15.774 1.00 0.00 N ATOM 0 H ARG A 33 -3.894 -1.733 10.694 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.263 -3.185 13.019 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.374 -1.829 11.293 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.535 -2.215 12.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.443 -0.321 11.863 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.981 0.190 12.529 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.155 -1.317 14.602 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.581 -0.939 13.932 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.822 1.295 14.591 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.883 -0.442 14.856 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.679 0.861 15.745 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.850 2.965 15.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.533 2.782 16.239 1.00 0.00 H new ATOM 462 N VAL A 34 -5.502 -4.654 10.405 1.00 0.00 N ATOM 463 CA VAL A 34 -6.135 -5.874 9.919 1.00 0.00 C ATOM 464 C VAL A 34 -5.201 -7.071 10.062 1.00 0.00 C ATOM 465 O VAL A 34 -5.650 -8.213 10.166 1.00 0.00 O ATOM 466 CB VAL A 34 -6.555 -5.739 8.443 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.443 -4.518 8.251 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.330 -5.664 7.545 1.00 0.00 C ATOM 0 H VAL A 34 -5.092 -4.072 9.675 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.024 -6.034 10.529 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.128 -6.623 8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.730 -4.438 7.203 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.338 -4.618 8.866 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.898 -3.622 8.547 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.646 -5.569 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.728 -4.798 7.822 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.737 -6.571 7.662 1.00 0.00 H new ATOM 478 N HIS A 35 -3.900 -6.802 10.066 1.00 0.00 N ATOM 479 CA HIS A 35 -2.902 -7.858 10.198 1.00 0.00 C ATOM 480 C HIS A 35 -2.523 -8.069 11.661 1.00 0.00 C ATOM 481 O HIS A 35 -2.658 -9.169 12.196 1.00 0.00 O ATOM 482 CB HIS A 35 -1.655 -7.516 9.381 1.00 0.00 C ATOM 483 CG HIS A 35 -1.938 -7.279 7.929 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.879 -7.994 7.219 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.397 -6.400 7.054 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.904 -7.566 5.969 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.014 -6.598 5.843 1.00 0.00 N ATOM 0 H HIS A 35 -3.512 -5.863 9.979 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.336 -8.782 9.816 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.188 -6.626 9.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.935 -8.329 9.475 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.465 -8.738 7.599 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.624 -5.677 7.268 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.543 -7.943 5.184 1.00 0.00 H new ATOM 495 N THR A 36 -2.047 -7.006 12.303 1.00 0.00 N ATOM 496 CA THR A 36 -1.647 -7.075 13.702 1.00 0.00 C ATOM 497 C THR A 36 -2.542 -8.030 14.484 1.00 0.00 C ATOM 498 O THR A 36 -2.073 -8.757 15.359 1.00 0.00 O ATOM 499 CB THR A 36 -1.693 -5.686 14.368 1.00 0.00 C ATOM 500 OG1 THR A 36 -1.128 -5.755 15.682 1.00 0.00 O ATOM 501 CG2 THR A 36 -3.122 -5.172 14.451 1.00 0.00 C ATOM 0 H THR A 36 -1.929 -6.087 11.875 1.00 0.00 H new ATOM 0 HA THR A 36 -0.622 -7.446 13.720 1.00 0.00 H new ATOM 0 HB THR A 36 -1.111 -4.995 13.758 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.159 -4.868 16.098 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.129 -4.190 14.925 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.539 -5.093 13.447 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.724 -5.864 15.041 1.00 0.00 H new ATOM 509 N GLN A 37 -3.831 -8.023 14.161 1.00 0.00 N ATOM 510 CA GLN A 37 -4.791 -8.890 14.834 1.00 0.00 C ATOM 511 C GLN A 37 -4.516 -10.356 14.517 1.00 0.00 C ATOM 512 O GLN A 37 -4.550 -10.766 13.358 1.00 0.00 O ATOM 513 CB GLN A 37 -6.218 -8.525 14.420 1.00 0.00 C ATOM 514 CG GLN A 37 -7.286 -9.335 15.137 1.00 0.00 C ATOM 515 CD GLN A 37 -7.199 -9.210 16.645 1.00 0.00 C ATOM 516 OE1 GLN A 37 -6.504 -9.983 17.305 1.00 0.00 O ATOM 517 NE2 GLN A 37 -7.907 -8.233 17.200 1.00 0.00 N ATOM 0 H GLN A 37 -4.235 -7.427 13.438 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.684 -8.743 15.909 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.385 -7.466 14.616 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.324 -8.671 13.345 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.271 -9.005 14.805 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.190 -10.384 14.857 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.470 -7.615 16.615 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.888 -8.101 18.211 1.00 0.00 H new ATOM 526 N GLU A 38 -4.244 -11.140 15.555 1.00 0.00 N ATOM 527 CA GLU A 38 -3.962 -12.561 15.386 1.00 0.00 C ATOM 528 C GLU A 38 -4.854 -13.167 14.307 1.00 0.00 C ATOM 529 O GLU A 38 -6.069 -12.963 14.301 1.00 0.00 O ATOM 530 CB GLU A 38 -4.163 -13.305 16.708 1.00 0.00 C ATOM 531 CG GLU A 38 -3.282 -12.793 17.835 1.00 0.00 C ATOM 532 CD GLU A 38 -1.804 -12.895 17.512 1.00 0.00 C ATOM 533 OE1 GLU A 38 -1.389 -13.932 16.954 1.00 0.00 O ATOM 534 OE2 GLU A 38 -1.062 -11.938 17.817 1.00 0.00 O ATOM 0 H GLU A 38 -4.213 -10.816 16.522 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.923 -12.665 15.075 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.208 -13.220 17.008 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.961 -14.365 16.553 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.534 -11.753 18.044 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.492 -13.360 18.742 1.00 0.00 H new ATOM 541 N THR A 39 -4.243 -13.915 13.393 1.00 0.00 N ATOM 542 CA THR A 39 -4.980 -14.550 12.308 1.00 0.00 C ATOM 543 C THR A 39 -4.860 -16.069 12.377 1.00 0.00 C ATOM 544 O THR A 39 -5.858 -16.785 12.287 1.00 0.00 O ATOM 545 CB THR A 39 -4.481 -14.069 10.933 1.00 0.00 C ATOM 546 OG1 THR A 39 -3.089 -14.372 10.783 1.00 0.00 O ATOM 547 CG2 THR A 39 -4.700 -12.573 10.771 1.00 0.00 C ATOM 0 H THR A 39 -3.239 -14.096 13.383 1.00 0.00 H new ATOM 0 HA THR A 39 -6.025 -14.265 12.427 1.00 0.00 H new ATOM 0 HB THR A 39 -5.050 -14.589 10.162 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.780 -14.064 9.905 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.340 -12.256 9.792 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.763 -12.350 10.856 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.154 -12.039 11.549 1.00 0.00 H new ATOM 555 N LEU A 40 -3.634 -16.554 12.538 1.00 0.00 N ATOM 556 CA LEU A 40 -3.383 -17.988 12.620 1.00 0.00 C ATOM 557 C LEU A 40 -2.659 -18.341 13.915 1.00 0.00 C ATOM 558 O LEU A 40 -1.809 -17.587 14.388 1.00 0.00 O ATOM 559 CB LEU A 40 -2.558 -18.452 11.418 1.00 0.00 C ATOM 560 CG LEU A 40 -1.831 -19.787 11.578 1.00 0.00 C ATOM 561 CD1 LEU A 40 -2.814 -20.944 11.488 1.00 0.00 C ATOM 562 CD2 LEU A 40 -0.739 -19.929 10.528 1.00 0.00 C ATOM 0 H LEU A 40 -2.798 -15.975 12.614 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.345 -18.501 12.612 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.219 -18.523 10.554 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.819 -17.684 11.192 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.365 -19.809 12.563 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.278 -21.886 11.604 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.559 -20.850 12.278 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.310 -20.926 10.517 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.232 -20.885 10.657 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.183 -19.885 9.533 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.019 -19.119 10.640 1.00 0.00 H new ATOM 574 N SER A 41 -2.999 -19.494 14.483 1.00 0.00 N ATOM 575 CA SER A 41 -2.382 -19.947 15.724 1.00 0.00 C ATOM 576 C SER A 41 -1.060 -20.655 15.447 1.00 0.00 C ATOM 577 O SER A 41 -1.015 -21.648 14.722 1.00 0.00 O ATOM 578 CB SER A 41 -3.329 -20.885 16.476 1.00 0.00 C ATOM 579 OG SER A 41 -3.644 -22.024 15.695 1.00 0.00 O ATOM 0 H SER A 41 -3.699 -20.132 14.103 1.00 0.00 H new ATOM 0 HA SER A 41 -2.182 -19.072 16.342 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.868 -21.198 17.413 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.244 -20.353 16.734 1.00 0.00 H new ATOM 0 HG SER A 41 -2.916 -22.198 15.062 1.00 0.00 H new ATOM 585 N GLY A 42 0.016 -20.135 16.030 1.00 0.00 N ATOM 586 CA GLY A 42 1.326 -20.730 15.834 1.00 0.00 C ATOM 587 C GLY A 42 2.452 -19.787 16.209 1.00 0.00 C ATOM 588 O GLY A 42 3.029 -19.106 15.361 1.00 0.00 O ATOM 0 H GLY A 42 0.004 -19.313 16.634 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.402 -21.638 16.432 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.435 -21.025 14.790 1.00 0.00 H new ATOM 592 N PRO A 43 2.779 -19.738 17.509 1.00 0.00 N ATOM 593 CA PRO A 43 3.846 -18.875 18.025 1.00 0.00 C ATOM 594 C PRO A 43 5.231 -19.343 17.593 1.00 0.00 C ATOM 595 O PRO A 43 5.451 -20.533 17.363 1.00 0.00 O ATOM 596 CB PRO A 43 3.692 -18.989 19.543 1.00 0.00 C ATOM 597 CG PRO A 43 3.036 -20.310 19.759 1.00 0.00 C ATOM 598 CD PRO A 43 2.134 -20.522 18.575 1.00 0.00 C ATOM 0 HA PRO A 43 3.762 -17.855 17.650 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.659 -18.941 20.044 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.085 -18.176 19.942 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.777 -21.106 19.833 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.467 -20.316 20.689 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.061 -21.577 18.310 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.121 -20.172 18.774 1.00 0.00 H new ATOM 606 N SER A 44 6.163 -18.401 17.485 1.00 0.00 N ATOM 607 CA SER A 44 7.526 -18.718 17.077 1.00 0.00 C ATOM 608 C SER A 44 8.461 -18.748 18.283 1.00 0.00 C ATOM 609 O SER A 44 8.148 -18.196 19.338 1.00 0.00 O ATOM 610 CB SER A 44 8.026 -17.695 16.055 1.00 0.00 C ATOM 611 OG SER A 44 7.976 -16.381 16.583 1.00 0.00 O ATOM 0 H SER A 44 5.999 -17.412 17.674 1.00 0.00 H new ATOM 0 HA SER A 44 7.521 -19.707 16.618 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.049 -17.935 15.766 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.418 -17.751 15.152 1.00 0.00 H new ATOM 0 HG SER A 44 8.302 -15.746 15.912 1.00 0.00 H new ATOM 617 N SER A 45 9.609 -19.397 18.118 1.00 0.00 N ATOM 618 CA SER A 45 10.588 -19.503 19.193 1.00 0.00 C ATOM 619 C SER A 45 11.479 -18.265 19.241 1.00 0.00 C ATOM 620 O SER A 45 12.134 -17.919 18.259 1.00 0.00 O ATOM 621 CB SER A 45 11.447 -20.756 19.008 1.00 0.00 C ATOM 622 OG SER A 45 10.653 -21.929 19.050 1.00 0.00 O ATOM 0 H SER A 45 9.884 -19.857 17.250 1.00 0.00 H new ATOM 0 HA SER A 45 10.047 -19.577 20.137 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.973 -20.703 18.055 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.206 -20.799 19.789 1.00 0.00 H new ATOM 0 HG SER A 45 11.225 -22.716 18.928 1.00 0.00 H new ATOM 628 N GLY A 46 11.497 -17.601 20.393 1.00 0.00 N ATOM 629 CA GLY A 46 12.309 -16.409 20.549 1.00 0.00 C ATOM 630 C GLY A 46 12.951 -16.319 21.919 1.00 0.00 C ATOM 631 O GLY A 46 13.750 -17.189 22.265 1.00 0.00 O ATOM 0 H GLY A 46 10.964 -17.868 21.221 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.087 -16.401 19.786 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.690 -15.527 20.383 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.688 -5.513 4.104 1.00 0.00 ZN