USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 334 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 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 39:sc= 0.558 USER MOD Single : A 5 SER OG : rot 20:sc= 0.407 USER MOD Single : A 6 SER OG : rot 160:sc= -0.183 USER MOD Single : A 11 THR OG1 : rot 170:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -8.02! C(o=-8!,f=-6.6!) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0046) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.969 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0727 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 163:sc= -0.018 (180deg=-0.229) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.449 14.480 10.646 1.00 0.00 N ATOM 2 CA GLY A 1 -6.803 15.689 10.170 1.00 0.00 C ATOM 3 C GLY A 1 -5.477 15.410 9.491 1.00 0.00 C ATOM 4 O GLY A 1 -4.500 15.050 10.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.351 14.725 11.102 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.628 13.843 9.844 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.831 14.004 11.334 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.465 16.200 9.471 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.642 16.366 11.009 1.00 0.00 H new ATOM 8 N SER A 2 -5.443 15.573 8.173 1.00 0.00 N ATOM 9 CA SER A 2 -4.228 15.331 7.404 1.00 0.00 C ATOM 10 C SER A 2 -3.302 16.543 7.453 1.00 0.00 C ATOM 11 O SER A 2 -2.373 16.661 6.655 1.00 0.00 O ATOM 12 CB SER A 2 -4.576 14.999 5.951 1.00 0.00 C ATOM 13 OG SER A 2 -5.192 13.727 5.852 1.00 0.00 O ATOM 0 H SER A 2 -6.243 15.872 7.615 1.00 0.00 H new ATOM 0 HA SER A 2 -3.710 14.482 7.849 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.243 15.762 5.550 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.671 15.016 5.344 1.00 0.00 H new ATOM 0 HG SER A 2 -5.406 13.539 4.914 1.00 0.00 H new ATOM 19 N SER A 3 -3.564 17.441 8.397 1.00 0.00 N ATOM 20 CA SER A 3 -2.758 18.647 8.549 1.00 0.00 C ATOM 21 C SER A 3 -1.540 18.378 9.427 1.00 0.00 C ATOM 22 O SER A 3 -1.659 18.213 10.641 1.00 0.00 O ATOM 23 CB SER A 3 -3.598 19.774 9.154 1.00 0.00 C ATOM 24 OG SER A 3 -4.175 19.376 10.386 1.00 0.00 O ATOM 0 H SER A 3 -4.328 17.357 9.068 1.00 0.00 H new ATOM 0 HA SER A 3 -2.413 18.951 7.561 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.974 20.654 9.309 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.385 20.060 8.456 1.00 0.00 H new ATOM 0 HG SER A 3 -3.532 18.833 10.888 1.00 0.00 H new ATOM 30 N GLY A 4 -0.366 18.335 8.803 1.00 0.00 N ATOM 31 CA GLY A 4 0.858 18.086 9.542 1.00 0.00 C ATOM 32 C GLY A 4 1.176 16.608 9.656 1.00 0.00 C ATOM 33 O GLY A 4 1.608 15.983 8.688 1.00 0.00 O ATOM 0 H GLY A 4 -0.241 18.468 7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.686 18.596 9.050 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.769 18.513 10.541 1.00 0.00 H new ATOM 37 N SER A 5 0.963 16.048 10.842 1.00 0.00 N ATOM 38 CA SER A 5 1.235 14.636 11.081 1.00 0.00 C ATOM 39 C SER A 5 -0.063 13.859 11.279 1.00 0.00 C ATOM 40 O SER A 5 -0.906 14.235 12.093 1.00 0.00 O ATOM 41 CB SER A 5 2.136 14.468 12.306 1.00 0.00 C ATOM 42 OG SER A 5 1.467 14.869 13.490 1.00 0.00 O ATOM 0 H SER A 5 0.603 16.551 11.653 1.00 0.00 H new ATOM 0 HA SER A 5 1.747 14.237 10.206 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.445 13.426 12.394 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.043 15.060 12.179 1.00 0.00 H new ATOM 0 HG SER A 5 0.499 14.868 13.335 1.00 0.00 H new ATOM 48 N SER A 6 -0.215 12.772 10.529 1.00 0.00 N ATOM 49 CA SER A 6 -1.411 11.943 10.618 1.00 0.00 C ATOM 50 C SER A 6 -1.402 11.113 11.898 1.00 0.00 C ATOM 51 O SER A 6 -2.409 11.019 12.598 1.00 0.00 O ATOM 52 CB SER A 6 -1.511 11.022 9.401 1.00 0.00 C ATOM 53 OG SER A 6 -2.508 10.032 9.590 1.00 0.00 O ATOM 0 H SER A 6 0.475 12.445 9.853 1.00 0.00 H new ATOM 0 HA SER A 6 -2.279 12.602 10.638 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.743 11.611 8.514 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.548 10.543 9.223 1.00 0.00 H new ATOM 0 HG SER A 6 -2.780 9.671 8.720 1.00 0.00 H new ATOM 59 N GLY A 7 -0.255 10.510 12.198 1.00 0.00 N ATOM 60 CA GLY A 7 -0.135 9.695 13.392 1.00 0.00 C ATOM 61 C GLY A 7 0.258 8.265 13.081 1.00 0.00 C ATOM 62 O GLY A 7 -0.295 7.323 13.649 1.00 0.00 O ATOM 0 H GLY A 7 0.593 10.572 11.635 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.608 10.136 14.056 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.084 9.699 13.928 1.00 0.00 H new ATOM 66 N VAL A 8 1.217 8.100 12.175 1.00 0.00 N ATOM 67 CA VAL A 8 1.683 6.774 11.788 1.00 0.00 C ATOM 68 C VAL A 8 0.531 5.911 11.285 1.00 0.00 C ATOM 69 O VAL A 8 0.533 4.692 11.460 1.00 0.00 O ATOM 70 CB VAL A 8 2.372 6.056 12.964 1.00 0.00 C ATOM 71 CG1 VAL A 8 3.072 4.794 12.483 1.00 0.00 C ATOM 72 CG2 VAL A 8 3.354 6.989 13.656 1.00 0.00 C ATOM 0 H VAL A 8 1.686 8.868 11.696 1.00 0.00 H new ATOM 0 HA VAL A 8 2.405 6.915 10.984 1.00 0.00 H new ATOM 0 HB VAL A 8 1.610 5.767 13.687 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.553 4.300 13.327 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.341 4.120 12.037 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.825 5.056 11.739 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.832 6.465 14.484 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.114 7.311 12.944 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.821 7.860 14.037 1.00 0.00 H new ATOM 82 N ILE A 9 -0.450 6.551 10.659 1.00 0.00 N ATOM 83 CA ILE A 9 -1.608 5.842 10.128 1.00 0.00 C ATOM 84 C ILE A 9 -1.376 5.413 8.683 1.00 0.00 C ATOM 85 O ILE A 9 -1.741 4.308 8.286 1.00 0.00 O ATOM 86 CB ILE A 9 -2.879 6.708 10.197 1.00 0.00 C ATOM 87 CG1 ILE A 9 -3.163 7.123 11.642 1.00 0.00 C ATOM 88 CG2 ILE A 9 -4.066 5.955 9.614 1.00 0.00 C ATOM 89 CD1 ILE A 9 -3.510 5.961 12.547 1.00 0.00 C ATOM 0 H ILE A 9 -0.467 7.559 10.507 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.747 4.957 10.749 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.718 7.609 9.605 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.289 7.637 12.042 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.985 7.838 11.651 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.957 6.581 9.670 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.863 5.706 8.573 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.230 5.039 10.181 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.699 6.329 13.555 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.402 5.460 12.170 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.679 5.255 12.568 1.00 0.00 H new ATOM 101 N GLY A 10 -0.764 6.297 7.901 1.00 0.00 N ATOM 102 CA GLY A 10 -0.491 5.991 6.509 1.00 0.00 C ATOM 103 C GLY A 10 0.253 4.682 6.337 1.00 0.00 C ATOM 104 O GLY A 10 0.005 3.936 5.389 1.00 0.00 O ATOM 0 H GLY A 10 -0.453 7.219 8.206 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.431 5.946 5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.096 6.799 6.071 1.00 0.00 H new ATOM 108 N THR A 11 1.171 4.400 7.257 1.00 0.00 N ATOM 109 CA THR A 11 1.957 3.174 7.202 1.00 0.00 C ATOM 110 C THR A 11 1.081 1.949 7.437 1.00 0.00 C ATOM 111 O THR A 11 0.125 1.997 8.211 1.00 0.00 O ATOM 112 CB THR A 11 3.092 3.186 8.244 1.00 0.00 C ATOM 113 OG1 THR A 11 2.548 3.359 9.558 1.00 0.00 O ATOM 114 CG2 THR A 11 4.084 4.301 7.949 1.00 0.00 C ATOM 0 H THR A 11 1.388 5.005 8.049 1.00 0.00 H new ATOM 0 HA THR A 11 2.391 3.122 6.204 1.00 0.00 H new ATOM 0 HB THR A 11 3.616 2.232 8.191 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.249 3.205 10.225 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.876 4.290 8.697 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.517 4.151 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.570 5.262 7.978 1.00 0.00 H new ATOM 122 N TRP A 12 1.412 0.853 6.764 1.00 0.00 N ATOM 123 CA TRP A 12 0.655 -0.386 6.900 1.00 0.00 C ATOM 124 C TRP A 12 1.525 -1.496 7.480 1.00 0.00 C ATOM 125 O TRP A 12 2.637 -1.735 7.009 1.00 0.00 O ATOM 126 CB TRP A 12 0.094 -0.817 5.544 1.00 0.00 C ATOM 127 CG TRP A 12 1.111 -0.786 4.444 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.573 0.318 3.786 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.790 -1.909 3.872 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.498 -0.051 2.839 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.650 -1.412 2.873 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.758 -3.286 4.109 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.467 -2.245 2.113 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.568 -4.111 3.353 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.414 -3.588 2.365 1.00 0.00 C ATOM 0 H TRP A 12 2.200 0.797 6.118 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.172 -0.203 7.586 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.308 -1.827 5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.738 -0.164 5.279 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.258 1.332 3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.991 0.585 2.213 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.111 -3.698 4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.120 -1.844 1.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.549 -5.177 3.526 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.036 -4.259 1.792 1.00 0.00 H new ATOM 146 N ASP A 13 1.013 -2.170 8.503 1.00 0.00 N ATOM 147 CA ASP A 13 1.744 -3.256 9.146 1.00 0.00 C ATOM 148 C ASP A 13 1.649 -4.537 8.324 1.00 0.00 C ATOM 149 O ASP A 13 0.555 -5.006 8.009 1.00 0.00 O ATOM 150 CB ASP A 13 1.202 -3.499 10.556 1.00 0.00 C ATOM 151 CG ASP A 13 1.624 -2.419 11.533 1.00 0.00 C ATOM 152 OD1 ASP A 13 0.996 -1.340 11.531 1.00 0.00 O ATOM 153 OD2 ASP A 13 2.583 -2.652 12.298 1.00 0.00 O ATOM 0 H ASP A 13 0.094 -1.984 8.905 1.00 0.00 H new ATOM 0 HA ASP A 13 2.792 -2.966 9.213 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.114 -3.547 10.520 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.552 -4.467 10.915 1.00 0.00 H new ATOM 158 N CYS A 14 2.803 -5.098 7.977 1.00 0.00 N ATOM 159 CA CYS A 14 2.851 -6.324 7.189 1.00 0.00 C ATOM 160 C CYS A 14 2.246 -7.492 7.963 1.00 0.00 C ATOM 161 O CYS A 14 2.026 -7.402 9.171 1.00 0.00 O ATOM 162 CB CYS A 14 4.295 -6.648 6.801 1.00 0.00 C ATOM 163 SG CYS A 14 4.448 -7.904 5.490 1.00 0.00 S ATOM 0 H CYS A 14 3.717 -4.723 8.229 1.00 0.00 H new ATOM 0 HA CYS A 14 2.264 -6.169 6.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.786 -5.732 6.471 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.829 -6.995 7.686 1.00 0.00 H new ATOM 168 N ASP A 15 1.980 -8.586 7.258 1.00 0.00 N ATOM 169 CA ASP A 15 1.401 -9.772 7.878 1.00 0.00 C ATOM 170 C ASP A 15 2.425 -10.902 7.949 1.00 0.00 C ATOM 171 O ASP A 15 2.413 -11.707 8.881 1.00 0.00 O ATOM 172 CB ASP A 15 0.169 -10.232 7.097 1.00 0.00 C ATOM 173 CG ASP A 15 -1.099 -9.538 7.555 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.747 -10.045 8.495 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.442 -8.488 6.975 1.00 0.00 O ATOM 0 H ASP A 15 2.156 -8.676 6.257 1.00 0.00 H new ATOM 0 HA ASP A 15 1.101 -9.512 8.893 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.322 -10.039 6.035 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.051 -11.310 7.211 1.00 0.00 H new ATOM 180 N THR A 16 3.309 -10.956 6.957 1.00 0.00 N ATOM 181 CA THR A 16 4.337 -11.987 6.906 1.00 0.00 C ATOM 182 C THR A 16 5.434 -11.721 7.930 1.00 0.00 C ATOM 183 O THR A 16 5.644 -12.512 8.850 1.00 0.00 O ATOM 184 CB THR A 16 4.969 -12.081 5.505 1.00 0.00 C ATOM 185 OG1 THR A 16 3.966 -12.399 4.534 1.00 0.00 O ATOM 186 CG2 THR A 16 6.065 -13.136 5.474 1.00 0.00 C ATOM 0 H THR A 16 3.333 -10.297 6.178 1.00 0.00 H new ATOM 0 HA THR A 16 3.848 -12.933 7.140 1.00 0.00 H new ATOM 0 HB THR A 16 5.411 -11.114 5.266 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.377 -12.455 3.646 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.496 -13.184 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.842 -12.874 6.192 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.643 -14.107 5.734 1.00 0.00 H new ATOM 194 N CYS A 17 6.132 -10.603 7.765 1.00 0.00 N ATOM 195 CA CYS A 17 7.209 -10.231 8.675 1.00 0.00 C ATOM 196 C CYS A 17 6.705 -9.276 9.753 1.00 0.00 C ATOM 197 O CYS A 17 7.298 -9.165 10.826 1.00 0.00 O ATOM 198 CB CYS A 17 8.359 -9.583 7.901 1.00 0.00 C ATOM 199 SG CYS A 17 7.931 -7.989 7.130 1.00 0.00 S ATOM 0 H CYS A 17 5.971 -9.938 7.009 1.00 0.00 H new ATOM 0 HA CYS A 17 7.571 -11.138 9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.200 -9.433 8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.694 -10.271 7.125 1.00 0.00 H new ATOM 204 N LEU A 18 5.607 -8.589 9.459 1.00 0.00 N ATOM 205 CA LEU A 18 5.021 -7.642 10.403 1.00 0.00 C ATOM 206 C LEU A 18 5.931 -6.433 10.596 1.00 0.00 C ATOM 207 O LEU A 18 6.113 -5.953 11.715 1.00 0.00 O ATOM 208 CB LEU A 18 4.768 -8.325 11.748 1.00 0.00 C ATOM 209 CG LEU A 18 4.041 -9.669 11.693 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.360 -10.500 12.926 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.539 -9.458 11.563 1.00 0.00 C ATOM 0 H LEU A 18 5.104 -8.669 8.575 1.00 0.00 H new ATOM 0 HA LEU A 18 4.072 -7.297 9.993 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.728 -8.474 12.243 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.188 -7.647 12.374 1.00 0.00 H new ATOM 0 HG LEU A 18 4.389 -10.213 10.815 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.834 -11.453 12.869 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.434 -10.681 12.975 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.042 -9.963 13.819 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.038 -10.425 11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.175 -8.894 12.422 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.327 -8.904 10.649 1.00 0.00 H new ATOM 223 N VAL A 19 6.497 -5.943 9.498 1.00 0.00 N ATOM 224 CA VAL A 19 7.385 -4.788 9.546 1.00 0.00 C ATOM 225 C VAL A 19 6.646 -3.511 9.160 1.00 0.00 C ATOM 226 O VAL A 19 5.716 -3.541 8.354 1.00 0.00 O ATOM 227 CB VAL A 19 8.595 -4.971 8.611 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.203 -4.692 7.168 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.743 -4.070 9.044 1.00 0.00 C ATOM 0 H VAL A 19 6.356 -6.328 8.564 1.00 0.00 H new ATOM 0 HA VAL A 19 7.739 -4.703 10.573 1.00 0.00 H new ATOM 0 HB VAL A 19 8.930 -6.006 8.677 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.071 -4.826 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.415 -5.382 6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.841 -3.667 7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.590 -4.212 8.373 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.422 -3.029 9.008 1.00 0.00 H new ATOM 0 HG23 VAL A 19 10.040 -4.323 10.062 1.00 0.00 H new ATOM 239 N GLN A 20 7.068 -2.392 9.739 1.00 0.00 N ATOM 240 CA GLN A 20 6.446 -1.104 9.455 1.00 0.00 C ATOM 241 C GLN A 20 6.720 -0.672 8.018 1.00 0.00 C ATOM 242 O GLN A 20 7.828 -0.251 7.687 1.00 0.00 O ATOM 243 CB GLN A 20 6.959 -0.040 10.426 1.00 0.00 C ATOM 244 CG GLN A 20 6.108 1.219 10.455 1.00 0.00 C ATOM 245 CD GLN A 20 6.254 1.992 11.751 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.356 2.393 12.128 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.140 2.206 12.442 1.00 0.00 N ATOM 0 H GLN A 20 7.838 -2.351 10.407 1.00 0.00 H new ATOM 0 HA GLN A 20 5.369 -1.214 9.583 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.999 -0.465 11.429 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.980 0.228 10.152 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.387 1.861 9.620 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.062 0.949 10.313 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.248 1.856 12.093 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.177 2.720 13.322 1.00 0.00 H new ATOM 256 N ASN A 21 5.704 -0.780 7.169 1.00 0.00 N ATOM 257 CA ASN A 21 5.836 -0.401 5.766 1.00 0.00 C ATOM 258 C ASN A 21 5.354 1.029 5.541 1.00 0.00 C ATOM 259 O ASN A 21 4.645 1.595 6.374 1.00 0.00 O ATOM 260 CB ASN A 21 5.044 -1.364 4.880 1.00 0.00 C ATOM 261 CG ASN A 21 5.026 -2.776 5.431 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.969 -3.310 5.769 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.201 -3.389 5.525 1.00 0.00 N ATOM 0 H ASN A 21 4.780 -1.127 7.427 1.00 0.00 H new ATOM 0 HA ASN A 21 6.891 -0.456 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.020 -1.003 4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.478 -1.373 3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.252 -4.340 5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.052 -2.908 5.233 1.00 0.00 H new ATOM 270 N LYS A 22 5.742 1.607 4.410 1.00 0.00 N ATOM 271 CA LYS A 22 5.349 2.970 4.073 1.00 0.00 C ATOM 272 C LYS A 22 4.161 2.973 3.115 1.00 0.00 C ATOM 273 O LYS A 22 3.972 2.052 2.320 1.00 0.00 O ATOM 274 CB LYS A 22 6.525 3.721 3.445 1.00 0.00 C ATOM 275 CG LYS A 22 7.701 3.907 4.388 1.00 0.00 C ATOM 276 CD LYS A 22 8.525 5.129 4.017 1.00 0.00 C ATOM 277 CE LYS A 22 7.919 6.403 4.585 1.00 0.00 C ATOM 278 NZ LYS A 22 8.225 6.565 6.034 1.00 0.00 N ATOM 0 H LYS A 22 6.329 1.153 3.710 1.00 0.00 H new ATOM 0 HA LYS A 22 5.053 3.474 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.861 3.179 2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.182 4.699 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.336 4.009 5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.333 3.019 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.542 5.011 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.591 5.209 2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.300 7.263 4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.839 6.387 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.461 7.101 6.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.305 5.628 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.123 7.079 6.144 1.00 0.00 H new ATOM 292 N PRO A 23 3.342 4.032 3.191 1.00 0.00 N ATOM 293 CA PRO A 23 2.160 4.180 2.337 1.00 0.00 C ATOM 294 C PRO A 23 2.526 4.444 0.880 1.00 0.00 C ATOM 295 O PRO A 23 1.692 4.305 -0.014 1.00 0.00 O ATOM 296 CB PRO A 23 1.440 5.391 2.935 1.00 0.00 C ATOM 297 CG PRO A 23 2.513 6.175 3.609 1.00 0.00 C ATOM 298 CD PRO A 23 3.506 5.166 4.115 1.00 0.00 C ATOM 0 HA PRO A 23 1.555 3.273 2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.946 5.979 2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.670 5.084 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.983 6.871 2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.107 6.768 4.428 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.523 5.558 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.297 4.878 5.145 1.00 0.00 H new ATOM 306 N GLU A 24 3.779 4.825 0.650 1.00 0.00 N ATOM 307 CA GLU A 24 4.254 5.108 -0.699 1.00 0.00 C ATOM 308 C GLU A 24 4.777 3.841 -1.370 1.00 0.00 C ATOM 309 O GLU A 24 4.636 3.662 -2.579 1.00 0.00 O ATOM 310 CB GLU A 24 5.355 6.171 -0.664 1.00 0.00 C ATOM 311 CG GLU A 24 4.880 7.523 -0.160 1.00 0.00 C ATOM 312 CD GLU A 24 5.862 8.637 -0.465 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.542 8.559 -1.510 1.00 0.00 O ATOM 314 OE2 GLU A 24 5.949 9.588 0.340 1.00 0.00 O ATOM 0 H GLU A 24 4.482 4.945 1.379 1.00 0.00 H new ATOM 0 HA GLU A 24 3.413 5.485 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.167 5.820 -0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.765 6.290 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.917 7.758 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.720 7.469 0.917 1.00 0.00 H new ATOM 321 N ALA A 25 5.381 2.964 -0.574 1.00 0.00 N ATOM 322 CA ALA A 25 5.924 1.713 -1.089 1.00 0.00 C ATOM 323 C ALA A 25 4.810 0.784 -1.558 1.00 0.00 C ATOM 324 O ALA A 25 3.755 0.696 -0.929 1.00 0.00 O ATOM 325 CB ALA A 25 6.772 1.029 -0.027 1.00 0.00 C ATOM 0 H ALA A 25 5.506 3.097 0.429 1.00 0.00 H new ATOM 0 HA ALA A 25 6.554 1.945 -1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.171 0.096 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.596 1.684 0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.158 0.817 0.848 1.00 0.00 H new ATOM 331 N ILE A 26 5.050 0.093 -2.668 1.00 0.00 N ATOM 332 CA ILE A 26 4.066 -0.830 -3.220 1.00 0.00 C ATOM 333 C ILE A 26 4.185 -2.208 -2.579 1.00 0.00 C ATOM 334 O ILE A 26 3.191 -2.915 -2.410 1.00 0.00 O ATOM 335 CB ILE A 26 4.222 -0.971 -4.746 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.631 -1.454 -5.095 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.925 0.354 -5.433 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.741 -2.046 -6.483 1.00 0.00 C ATOM 0 H ILE A 26 5.917 0.155 -3.202 1.00 0.00 H new ATOM 0 HA ILE A 26 3.083 -0.413 -3.000 1.00 0.00 H new ATOM 0 HB ILE A 26 3.506 -1.712 -5.102 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.325 -0.617 -5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.941 -2.201 -4.365 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.039 0.239 -6.511 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.904 0.660 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.619 1.114 -5.074 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.767 -2.367 -6.661 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.073 -2.903 -6.567 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.462 -1.295 -7.222 1.00 0.00 H new ATOM 350 N LYS A 27 5.408 -2.586 -2.223 1.00 0.00 N ATOM 351 CA LYS A 27 5.658 -3.878 -1.596 1.00 0.00 C ATOM 352 C LYS A 27 6.449 -3.713 -0.303 1.00 0.00 C ATOM 353 O LYS A 27 6.835 -2.602 0.063 1.00 0.00 O ATOM 354 CB LYS A 27 6.418 -4.795 -2.558 1.00 0.00 C ATOM 355 CG LYS A 27 7.897 -4.465 -2.672 1.00 0.00 C ATOM 356 CD LYS A 27 8.574 -5.303 -3.743 1.00 0.00 C ATOM 357 CE LYS A 27 8.384 -4.699 -5.126 1.00 0.00 C ATOM 358 NZ LYS A 27 8.983 -5.551 -6.191 1.00 0.00 N ATOM 0 H LYS A 27 6.242 -2.015 -2.358 1.00 0.00 H new ATOM 0 HA LYS A 27 4.695 -4.329 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.309 -5.827 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.962 -4.729 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.018 -3.407 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.384 -4.637 -1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.639 -5.385 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.167 -6.314 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.320 -4.568 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.838 -3.709 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.832 -5.105 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.003 -5.656 -6.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.532 -6.488 -6.180 1.00 0.00 H new ATOM 372 N CYS A 28 6.689 -4.824 0.385 1.00 0.00 N ATOM 373 CA CYS A 28 7.435 -4.802 1.638 1.00 0.00 C ATOM 374 C CYS A 28 8.933 -4.672 1.376 1.00 0.00 C ATOM 375 O CYS A 28 9.381 -4.724 0.231 1.00 0.00 O ATOM 376 CB CYS A 28 7.155 -6.072 2.444 1.00 0.00 C ATOM 377 SG CYS A 28 7.290 -5.852 4.248 1.00 0.00 S ATOM 0 H CYS A 28 6.378 -5.751 0.096 1.00 0.00 H new ATOM 0 HA CYS A 28 7.108 -3.936 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.152 -6.427 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.851 -6.850 2.130 1.00 0.00 H new ATOM 382 N VAL A 29 9.702 -4.502 2.447 1.00 0.00 N ATOM 383 CA VAL A 29 11.150 -4.366 2.335 1.00 0.00 C ATOM 384 C VAL A 29 11.866 -5.504 3.052 1.00 0.00 C ATOM 385 O VAL A 29 12.960 -5.908 2.660 1.00 0.00 O ATOM 386 CB VAL A 29 11.633 -3.023 2.913 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.291 -2.924 4.392 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.129 -2.856 2.692 1.00 0.00 C ATOM 0 H VAL A 29 9.347 -4.455 3.402 1.00 0.00 H new ATOM 0 HA VAL A 29 11.391 -4.403 1.273 1.00 0.00 H new ATOM 0 HB VAL A 29 11.119 -2.216 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.640 -1.968 4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.211 -2.996 4.521 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.776 -3.736 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.454 -1.902 3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.663 -3.667 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.344 -2.879 1.624 1.00 0.00 H new ATOM 398 N ALA A 30 11.241 -6.018 4.107 1.00 0.00 N ATOM 399 CA ALA A 30 11.818 -7.112 4.879 1.00 0.00 C ATOM 400 C ALA A 30 11.588 -8.452 4.188 1.00 0.00 C ATOM 401 O ALA A 30 12.533 -9.195 3.922 1.00 0.00 O ATOM 402 CB ALA A 30 11.233 -7.132 6.283 1.00 0.00 C ATOM 0 H ALA A 30 10.335 -5.694 4.446 1.00 0.00 H new ATOM 0 HA ALA A 30 12.893 -6.949 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.672 -7.954 6.849 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.454 -6.189 6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.153 -7.268 6.225 1.00 0.00 H new ATOM 408 N CYS A 31 10.326 -8.755 3.901 1.00 0.00 N ATOM 409 CA CYS A 31 9.971 -10.006 3.242 1.00 0.00 C ATOM 410 C CYS A 31 9.807 -9.802 1.739 1.00 0.00 C ATOM 411 O CYS A 31 9.778 -10.764 0.972 1.00 0.00 O ATOM 412 CB CYS A 31 8.679 -10.570 3.836 1.00 0.00 C ATOM 413 SG CYS A 31 7.233 -9.480 3.640 1.00 0.00 S ATOM 0 H CYS A 31 9.532 -8.151 4.115 1.00 0.00 H new ATOM 0 HA CYS A 31 10.780 -10.718 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.464 -11.529 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.834 -10.763 4.898 1.00 0.00 H new ATOM 418 N GLU A 32 9.700 -8.543 1.326 1.00 0.00 N ATOM 419 CA GLU A 32 9.539 -8.213 -0.085 1.00 0.00 C ATOM 420 C GLU A 32 8.236 -8.790 -0.633 1.00 0.00 C ATOM 421 O GLU A 32 8.185 -9.273 -1.764 1.00 0.00 O ATOM 422 CB GLU A 32 10.724 -8.742 -0.895 1.00 0.00 C ATOM 423 CG GLU A 32 12.038 -8.049 -0.574 1.00 0.00 C ATOM 424 CD GLU A 32 11.915 -6.537 -0.577 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.030 -6.014 -1.286 1.00 0.00 O ATOM 426 OE2 GLU A 32 12.705 -5.878 0.131 1.00 0.00 O ATOM 0 H GLU A 32 9.722 -7.735 1.948 1.00 0.00 H new ATOM 0 HA GLU A 32 9.503 -7.127 -0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.832 -9.811 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.510 -8.622 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.390 -8.379 0.403 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.791 -8.350 -1.302 1.00 0.00 H new ATOM 433 N THR A 33 7.185 -8.737 0.179 1.00 0.00 N ATOM 434 CA THR A 33 5.883 -9.256 -0.222 1.00 0.00 C ATOM 435 C THR A 33 4.995 -8.146 -0.773 1.00 0.00 C ATOM 436 O THR A 33 4.981 -7.022 -0.270 1.00 0.00 O ATOM 437 CB THR A 33 5.162 -9.937 0.957 1.00 0.00 C ATOM 438 OG1 THR A 33 4.171 -10.846 0.466 1.00 0.00 O ATOM 439 CG2 THR A 33 4.506 -8.903 1.860 1.00 0.00 C ATOM 0 H THR A 33 7.210 -8.340 1.118 1.00 0.00 H new ATOM 0 HA THR A 33 6.064 -9.995 -1.003 1.00 0.00 H new ATOM 0 HB THR A 33 5.902 -10.487 1.538 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.719 -11.276 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.003 -9.407 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.267 -8.230 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.777 -8.330 1.287 1.00 0.00 H new ATOM 447 N PRO A 34 4.235 -8.465 -1.831 1.00 0.00 N ATOM 448 CA PRO A 34 3.329 -7.508 -2.473 1.00 0.00 C ATOM 449 C PRO A 34 2.132 -7.165 -1.593 1.00 0.00 C ATOM 450 O PRO A 34 1.517 -8.045 -0.992 1.00 0.00 O ATOM 451 CB PRO A 34 2.872 -8.244 -3.735 1.00 0.00 C ATOM 452 CG PRO A 34 3.018 -9.690 -3.405 1.00 0.00 C ATOM 453 CD PRO A 34 4.202 -9.786 -2.482 1.00 0.00 C ATOM 0 HA PRO A 34 3.818 -6.554 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.840 -7.997 -3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.483 -7.971 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.117 -10.074 -2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.177 -10.282 -4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.081 -10.589 -1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.123 -9.987 -3.029 1.00 0.00 H new ATOM 461 N LYS A 35 1.806 -5.878 -1.523 1.00 0.00 N ATOM 462 CA LYS A 35 0.681 -5.417 -0.718 1.00 0.00 C ATOM 463 C LYS A 35 -0.619 -6.073 -1.174 1.00 0.00 C ATOM 464 O LYS A 35 -0.901 -6.185 -2.367 1.00 0.00 O ATOM 465 CB LYS A 35 0.554 -3.894 -0.806 1.00 0.00 C ATOM 466 CG LYS A 35 -0.143 -3.272 0.391 1.00 0.00 C ATOM 467 CD LYS A 35 0.148 -1.784 0.494 1.00 0.00 C ATOM 468 CE LYS A 35 -1.001 -1.036 1.153 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.076 0.379 0.696 1.00 0.00 N ATOM 0 H LYS A 35 2.305 -5.136 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 35 0.867 -5.701 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.549 -3.460 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.004 -3.635 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.219 -3.429 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.183 -3.772 1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.061 -1.630 1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.325 -1.377 -0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.940 -1.541 0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.878 -1.062 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.872 0.854 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.190 0.868 0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.219 0.404 -0.334 1.00 0.00 H new ATOM 483 N PRO A 36 -1.432 -6.515 -0.203 1.00 0.00 N ATOM 484 CA PRO A 36 -2.716 -7.165 -0.480 1.00 0.00 C ATOM 485 C PRO A 36 -3.750 -6.192 -1.037 1.00 0.00 C ATOM 486 O PRO A 36 -4.550 -6.549 -1.901 1.00 0.00 O ATOM 487 CB PRO A 36 -3.155 -7.684 0.892 1.00 0.00 C ATOM 488 CG PRO A 36 -2.472 -6.792 1.870 1.00 0.00 C ATOM 489 CD PRO A 36 -1.160 -6.414 1.241 1.00 0.00 C ATOM 0 HA PRO A 36 -2.623 -7.945 -1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.238 -7.639 1.004 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.863 -8.724 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.074 -5.907 2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.316 -7.302 2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.855 -5.406 1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.359 -7.087 1.547 1.00 0.00 H new ATOM 497 N GLY A 37 -3.727 -4.961 -0.536 1.00 0.00 N ATOM 498 CA GLY A 37 -4.667 -3.955 -0.996 1.00 0.00 C ATOM 499 C GLY A 37 -5.746 -3.660 0.026 1.00 0.00 C ATOM 500 O GLY A 37 -6.848 -4.205 -0.047 1.00 0.00 O ATOM 0 H GLY A 37 -3.074 -4.642 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.128 -3.036 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.131 -4.292 -1.923 1.00 0.00 H new ATOM 504 N THR A 38 -5.430 -2.795 0.985 1.00 0.00 N ATOM 505 CA THR A 38 -6.380 -2.430 2.029 1.00 0.00 C ATOM 506 C THR A 38 -7.249 -1.255 1.596 1.00 0.00 C ATOM 507 O THR A 38 -8.477 -1.341 1.607 1.00 0.00 O ATOM 508 CB THR A 38 -5.660 -2.065 3.341 1.00 0.00 C ATOM 509 OG1 THR A 38 -4.653 -1.079 3.090 1.00 0.00 O ATOM 510 CG2 THR A 38 -5.025 -3.296 3.970 1.00 0.00 C ATOM 0 H THR A 38 -4.523 -2.334 1.060 1.00 0.00 H new ATOM 0 HA THR A 38 -7.012 -3.302 2.200 1.00 0.00 H new ATOM 0 HB THR A 38 -6.398 -1.661 4.034 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.201 -0.851 3.930 1.00 0.00 H new ATOM 0 HG21 THR A 38 -4.522 -3.014 4.895 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.798 -4.033 4.187 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.299 -3.724 3.279 1.00 0.00 H new ATOM 518 N CYS A 39 -6.604 -0.158 1.213 1.00 0.00 N ATOM 519 CA CYS A 39 -7.318 1.036 0.776 1.00 0.00 C ATOM 520 C CYS A 39 -8.044 0.783 -0.542 1.00 0.00 C ATOM 521 O CYS A 39 -7.712 -0.147 -1.277 1.00 0.00 O ATOM 522 CB CYS A 39 -6.349 2.208 0.621 1.00 0.00 C ATOM 523 SG CYS A 39 -5.171 2.018 -0.737 1.00 0.00 S ATOM 0 H CYS A 39 -5.588 -0.071 1.196 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.058 1.285 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.923 3.121 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.796 2.334 1.552 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.396 3.061 -0.788 1.00 0.00 H new ATOM 529 N VAL A 40 -9.037 1.617 -0.834 1.00 0.00 N ATOM 530 CA VAL A 40 -9.811 1.483 -2.063 1.00 0.00 C ATOM 531 C VAL A 40 -8.920 1.634 -3.291 1.00 0.00 C ATOM 532 O VAL A 40 -8.193 2.617 -3.428 1.00 0.00 O ATOM 533 CB VAL A 40 -10.941 2.527 -2.131 1.00 0.00 C ATOM 534 CG1 VAL A 40 -10.367 3.936 -2.146 1.00 0.00 C ATOM 535 CG2 VAL A 40 -11.816 2.286 -3.351 1.00 0.00 C ATOM 0 H VAL A 40 -9.324 2.392 -0.237 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.249 0.485 -2.055 1.00 0.00 H new ATOM 0 HB VAL A 40 -11.562 2.423 -1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.181 4.660 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.787 4.102 -1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.722 4.057 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -12.609 3.033 -3.383 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.210 2.361 -4.254 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -12.257 1.291 -3.292 1.00 0.00 H new ATOM 545 N LYS A 41 -8.983 0.652 -4.184 1.00 0.00 N ATOM 546 CA LYS A 41 -8.185 0.674 -5.404 1.00 0.00 C ATOM 547 C LYS A 41 -8.829 1.566 -6.460 1.00 0.00 C ATOM 548 O LYS A 41 -8.184 2.460 -7.008 1.00 0.00 O ATOM 549 CB LYS A 41 -8.016 -0.744 -5.954 1.00 0.00 C ATOM 550 CG LYS A 41 -6.785 -0.916 -6.827 1.00 0.00 C ATOM 551 CD LYS A 41 -6.903 -2.138 -7.722 1.00 0.00 C ATOM 552 CE LYS A 41 -7.864 -1.894 -8.875 1.00 0.00 C ATOM 553 NZ LYS A 41 -7.318 -0.915 -9.855 1.00 0.00 N ATOM 0 H LYS A 41 -9.579 -0.170 -4.085 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.204 1.081 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.960 -1.444 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.901 -1.008 -6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.646 -0.026 -7.441 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.901 -1.010 -6.197 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.920 -2.399 -8.115 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.247 -2.989 -7.134 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.071 -2.837 -9.381 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.813 -1.526 -8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.846 -0.987 -10.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.412 0.048 -9.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.314 -1.121 -10.029 1.00 0.00 H new ATOM 567 N ARG A 42 -10.104 1.319 -6.739 1.00 0.00 N ATOM 568 CA ARG A 42 -10.835 2.101 -7.729 1.00 0.00 C ATOM 569 C ARG A 42 -10.830 3.583 -7.364 1.00 0.00 C ATOM 570 O ARG A 42 -11.243 3.964 -6.269 1.00 0.00 O ATOM 571 CB ARG A 42 -12.276 1.599 -7.844 1.00 0.00 C ATOM 572 CG ARG A 42 -12.401 0.270 -8.571 1.00 0.00 C ATOM 573 CD ARG A 42 -13.838 -0.005 -8.987 1.00 0.00 C ATOM 574 NE ARG A 42 -13.951 -1.212 -9.800 1.00 0.00 N ATOM 575 CZ ARG A 42 -13.724 -1.241 -11.109 1.00 0.00 C ATOM 576 NH1 ARG A 42 -13.373 -0.134 -11.748 1.00 0.00 N ATOM 577 NH2 ARG A 42 -13.848 -2.379 -11.780 1.00 0.00 N ATOM 0 H ARG A 42 -10.653 0.583 -6.294 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.336 1.979 -8.691 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -12.698 1.498 -6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -12.872 2.347 -8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -11.760 0.275 -9.453 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.048 -0.534 -7.925 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.459 -0.108 -8.097 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.222 0.847 -9.548 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.219 -2.081 -9.338 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.277 0.742 -11.235 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.199 -0.158 -12.753 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.118 -3.233 -11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -13.674 -2.400 -12.785 1.00 0.00 H new ATOM 591 N ALA A 43 -10.357 4.413 -8.288 1.00 0.00 N ATOM 592 CA ALA A 43 -10.299 5.852 -8.064 1.00 0.00 C ATOM 593 C ALA A 43 -11.547 6.542 -8.603 1.00 0.00 C ATOM 594 O ALA A 43 -12.176 7.342 -7.908 1.00 0.00 O ATOM 595 CB ALA A 43 -9.051 6.436 -8.709 1.00 0.00 C ATOM 0 H ALA A 43 -10.009 4.113 -9.199 1.00 0.00 H new ATOM 0 HA ALA A 43 -10.255 6.026 -6.989 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.020 7.511 -8.534 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.166 5.972 -8.274 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.072 6.243 -9.782 1.00 0.00 H new ATOM 601 N LEU A 44 -11.901 6.229 -9.845 1.00 0.00 N ATOM 602 CA LEU A 44 -13.075 6.821 -10.477 1.00 0.00 C ATOM 603 C LEU A 44 -14.227 6.941 -9.484 1.00 0.00 C ATOM 604 O LEU A 44 -14.897 7.972 -9.415 1.00 0.00 O ATOM 605 CB LEU A 44 -13.509 5.979 -11.679 1.00 0.00 C ATOM 606 CG LEU A 44 -14.324 6.707 -12.749 1.00 0.00 C ATOM 607 CD1 LEU A 44 -15.611 7.258 -12.157 1.00 0.00 C ATOM 608 CD2 LEU A 44 -13.502 7.824 -13.376 1.00 0.00 C ATOM 0 H LEU A 44 -11.392 5.569 -10.434 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.808 7.821 -10.818 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.617 5.566 -12.149 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -14.096 5.136 -11.314 1.00 0.00 H new ATOM 0 HG LEU A 44 -14.585 5.992 -13.529 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -16.177 7.773 -12.933 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -16.207 6.438 -11.756 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -15.373 7.959 -11.357 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -14.097 8.332 -14.135 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -13.211 8.538 -12.606 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -12.608 7.403 -13.837 1.00 0.00 H new ATOM 620 N THR A 45 -14.451 5.881 -8.714 1.00 0.00 N ATOM 621 CA THR A 45 -15.520 5.868 -7.724 1.00 0.00 C ATOM 622 C THR A 45 -15.184 6.768 -6.540 1.00 0.00 C ATOM 623 O THR A 45 -14.062 7.262 -6.421 1.00 0.00 O ATOM 624 CB THR A 45 -15.791 4.442 -7.208 1.00 0.00 C ATOM 625 OG1 THR A 45 -14.613 3.912 -6.590 1.00 0.00 O ATOM 626 CG2 THR A 45 -16.228 3.530 -8.345 1.00 0.00 C ATOM 0 H THR A 45 -13.906 5.020 -8.757 1.00 0.00 H new ATOM 0 HA THR A 45 -16.415 6.243 -8.221 1.00 0.00 H new ATOM 0 HB THR A 45 -16.595 4.491 -6.473 1.00 0.00 H new ATOM 0 HG1 THR A 45 -14.794 3.006 -6.263 1.00 0.00 H new ATOM 0 HG21 THR A 45 -16.414 2.528 -7.957 1.00 0.00 H new ATOM 0 HG22 THR A 45 -17.141 3.920 -8.794 1.00 0.00 H new ATOM 0 HG23 THR A 45 -15.442 3.487 -9.099 1.00 0.00 H new ATOM 634 N LEU A 46 -16.162 6.978 -5.667 1.00 0.00 N ATOM 635 CA LEU A 46 -15.970 7.820 -4.490 1.00 0.00 C ATOM 636 C LEU A 46 -16.786 7.301 -3.311 1.00 0.00 C ATOM 637 O LEU A 46 -17.958 6.952 -3.458 1.00 0.00 O ATOM 638 CB LEU A 46 -16.364 9.264 -4.802 1.00 0.00 C ATOM 639 CG LEU A 46 -15.589 9.942 -5.933 1.00 0.00 C ATOM 640 CD1 LEU A 46 -16.270 9.694 -7.270 1.00 0.00 C ATOM 641 CD2 LEU A 46 -15.457 11.435 -5.669 1.00 0.00 C ATOM 0 H LEU A 46 -17.096 6.577 -5.751 1.00 0.00 H new ATOM 0 HA LEU A 46 -14.915 7.789 -4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -17.425 9.284 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -16.239 9.857 -3.896 1.00 0.00 H new ATOM 0 HG LEU A 46 -14.589 9.510 -5.972 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -15.705 10.184 -8.063 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -16.312 8.622 -7.464 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -17.282 10.098 -7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -14.903 11.901 -6.484 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -16.449 11.882 -5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.924 11.593 -4.731 1.00 0.00 H new ATOM 653 N THR A 47 -16.160 7.256 -2.139 1.00 0.00 N ATOM 654 CA THR A 47 -16.828 6.781 -0.933 1.00 0.00 C ATOM 655 C THR A 47 -17.772 7.840 -0.375 1.00 0.00 C ATOM 656 O THR A 47 -18.383 7.612 0.668 1.00 0.00 O ATOM 657 CB THR A 47 -15.812 6.391 0.156 1.00 0.00 C ATOM 658 OG1 THR A 47 -15.029 7.531 0.527 1.00 0.00 O ATOM 659 CG2 THR A 47 -14.896 5.278 -0.333 1.00 0.00 C ATOM 0 H THR A 47 -15.191 7.543 -1.999 1.00 0.00 H new ATOM 0 HA THR A 47 -17.402 5.899 -1.216 1.00 0.00 H new ATOM 0 HB THR A 47 -16.364 6.032 1.025 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.387 7.275 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.187 5.019 0.453 1.00 0.00 H new ATOM 0 HG22 THR A 47 -15.492 4.402 -0.587 1.00 0.00 H new ATOM 0 HG23 THR A 47 -14.352 5.615 -1.216 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.780 -7.939 5.207 1.00 0.00 ZN