USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 77:sc= 0.907 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -7.75! C(o=-7.7!,f=-10!) USER MOD Single : A 21 ASN : amide:sc= -2.15 X(o=-2.1,f=-2.6) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 1.03 (180deg=1.03) USER MOD Single : A 33 THR OG1 : rot 112:sc= 1.44 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0618 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.429 22.288 15.982 1.00 0.00 N ATOM 2 CA GLY A 1 1.075 21.853 16.272 1.00 0.00 C ATOM 3 C GLY A 1 0.565 20.838 15.268 1.00 0.00 C ATOM 4 O GLY A 1 0.194 21.193 14.149 1.00 0.00 O ATOM 0 H1 GLY A 1 2.732 22.981 16.696 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.069 21.468 16.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.458 22.727 15.040 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.042 21.419 17.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.412 22.718 16.278 1.00 0.00 H new ATOM 8 N SER A 2 0.547 19.571 15.668 1.00 0.00 N ATOM 9 CA SER A 2 0.084 18.500 14.793 1.00 0.00 C ATOM 10 C SER A 2 -1.383 18.177 15.060 1.00 0.00 C ATOM 11 O SER A 2 -1.851 18.256 16.196 1.00 0.00 O ATOM 12 CB SER A 2 0.938 17.246 14.991 1.00 0.00 C ATOM 13 OG SER A 2 0.550 16.543 16.158 1.00 0.00 O ATOM 0 H SER A 2 0.848 19.261 16.592 1.00 0.00 H new ATOM 0 HA SER A 2 0.182 18.839 13.762 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.841 16.595 14.122 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.989 17.526 15.064 1.00 0.00 H new ATOM 0 HG SER A 2 1.110 15.745 16.261 1.00 0.00 H new ATOM 19 N SER A 3 -2.103 17.812 14.004 1.00 0.00 N ATOM 20 CA SER A 3 -3.519 17.481 14.122 1.00 0.00 C ATOM 21 C SER A 3 -3.798 16.087 13.568 1.00 0.00 C ATOM 22 O SER A 3 -3.265 15.702 12.528 1.00 0.00 O ATOM 23 CB SER A 3 -4.370 18.516 13.384 1.00 0.00 C ATOM 24 OG SER A 3 -5.713 18.486 13.834 1.00 0.00 O ATOM 0 H SER A 3 -1.730 17.738 13.058 1.00 0.00 H new ATOM 0 HA SER A 3 -3.783 17.493 15.179 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.953 19.511 13.539 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.338 18.320 12.312 1.00 0.00 H new ATOM 0 HG SER A 3 -6.236 19.158 13.348 1.00 0.00 H new ATOM 30 N GLY A 4 -4.639 15.335 14.271 1.00 0.00 N ATOM 31 CA GLY A 4 -4.975 13.992 13.835 1.00 0.00 C ATOM 32 C GLY A 4 -5.938 13.987 12.665 1.00 0.00 C ATOM 33 O GLY A 4 -7.137 13.770 12.839 1.00 0.00 O ATOM 0 H GLY A 4 -5.094 15.632 15.135 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.063 13.466 13.553 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.416 13.443 14.667 1.00 0.00 H new ATOM 37 N SER A 5 -5.413 14.228 11.467 1.00 0.00 N ATOM 38 CA SER A 5 -6.236 14.255 10.264 1.00 0.00 C ATOM 39 C SER A 5 -7.294 13.157 10.303 1.00 0.00 C ATOM 40 O SER A 5 -8.482 13.418 10.116 1.00 0.00 O ATOM 41 CB SER A 5 -5.361 14.092 9.019 1.00 0.00 C ATOM 42 OG SER A 5 -4.767 15.324 8.648 1.00 0.00 O ATOM 0 H SER A 5 -4.422 14.407 11.304 1.00 0.00 H new ATOM 0 HA SER A 5 -6.741 15.220 10.221 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.583 13.353 9.212 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.964 13.712 8.194 1.00 0.00 H new ATOM 0 HG SER A 5 -4.212 15.193 7.851 1.00 0.00 H new ATOM 48 N SER A 6 -6.853 11.927 10.549 1.00 0.00 N ATOM 49 CA SER A 6 -7.760 10.788 10.610 1.00 0.00 C ATOM 50 C SER A 6 -8.560 10.661 9.317 1.00 0.00 C ATOM 51 O SER A 6 -9.765 10.415 9.341 1.00 0.00 O ATOM 52 CB SER A 6 -8.711 10.929 11.800 1.00 0.00 C ATOM 53 OG SER A 6 -7.993 11.067 13.013 1.00 0.00 O ATOM 0 H SER A 6 -5.873 11.695 10.709 1.00 0.00 H new ATOM 0 HA SER A 6 -7.162 9.885 10.737 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.355 11.796 11.654 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.361 10.056 11.856 1.00 0.00 H new ATOM 0 HG SER A 6 -7.648 11.981 13.087 1.00 0.00 H new ATOM 59 N GLY A 7 -7.879 10.830 8.187 1.00 0.00 N ATOM 60 CA GLY A 7 -8.541 10.731 6.900 1.00 0.00 C ATOM 61 C GLY A 7 -7.860 9.744 5.972 1.00 0.00 C ATOM 62 O GLY A 7 -8.403 8.678 5.683 1.00 0.00 O ATOM 0 H GLY A 7 -6.881 11.034 8.141 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.577 10.428 7.050 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.561 11.714 6.429 1.00 0.00 H new ATOM 66 N VAL A 8 -6.669 10.101 5.503 1.00 0.00 N ATOM 67 CA VAL A 8 -5.913 9.239 4.601 1.00 0.00 C ATOM 68 C VAL A 8 -5.103 8.208 5.378 1.00 0.00 C ATOM 69 O VAL A 8 -4.551 8.507 6.437 1.00 0.00 O ATOM 70 CB VAL A 8 -4.962 10.057 3.709 1.00 0.00 C ATOM 71 CG1 VAL A 8 -5.749 10.998 2.809 1.00 0.00 C ATOM 72 CG2 VAL A 8 -3.966 10.830 4.560 1.00 0.00 C ATOM 0 H VAL A 8 -6.206 10.981 5.732 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.639 8.726 3.970 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.405 9.367 3.075 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.059 11.568 2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.418 10.418 2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.334 11.683 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.302 11.403 3.913 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.503 11.510 5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.379 10.132 5.157 1.00 0.00 H new ATOM 82 N ILE A 9 -5.035 6.993 4.845 1.00 0.00 N ATOM 83 CA ILE A 9 -4.291 5.917 5.487 1.00 0.00 C ATOM 84 C ILE A 9 -2.789 6.093 5.289 1.00 0.00 C ATOM 85 O ILE A 9 -2.335 6.473 4.210 1.00 0.00 O ATOM 86 CB ILE A 9 -4.711 4.539 4.944 1.00 0.00 C ATOM 87 CG1 ILE A 9 -6.214 4.326 5.136 1.00 0.00 C ATOM 88 CG2 ILE A 9 -3.922 3.435 5.633 1.00 0.00 C ATOM 89 CD1 ILE A 9 -6.647 4.350 6.586 1.00 0.00 C ATOM 0 H ILE A 9 -5.487 6.729 3.969 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.523 5.965 6.551 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.492 4.504 3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.755 5.099 4.591 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.496 3.369 4.697 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.230 2.467 5.238 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.857 3.580 5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.112 3.467 6.706 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.724 4.193 6.647 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.133 3.559 7.132 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.396 5.316 7.025 1.00 0.00 H new ATOM 101 N GLY A 10 -2.022 5.813 6.338 1.00 0.00 N ATOM 102 CA GLY A 10 -0.579 5.945 6.258 1.00 0.00 C ATOM 103 C GLY A 10 0.119 4.606 6.122 1.00 0.00 C ATOM 104 O GLY A 10 -0.226 3.803 5.254 1.00 0.00 O ATOM 0 H GLY A 10 -2.374 5.497 7.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.321 6.574 5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.214 6.453 7.151 1.00 0.00 H new ATOM 108 N THR A 11 1.105 4.364 6.980 1.00 0.00 N ATOM 109 CA THR A 11 1.856 3.115 6.950 1.00 0.00 C ATOM 110 C THR A 11 0.924 1.912 7.042 1.00 0.00 C ATOM 111 O THR A 11 -0.169 2.003 7.600 1.00 0.00 O ATOM 112 CB THR A 11 2.880 3.047 8.098 1.00 0.00 C ATOM 113 OG1 THR A 11 2.244 3.367 9.341 1.00 0.00 O ATOM 114 CG2 THR A 11 4.034 4.006 7.851 1.00 0.00 C ATOM 0 H THR A 11 1.402 5.017 7.705 1.00 0.00 H new ATOM 0 HA THR A 11 2.387 3.088 5.999 1.00 0.00 H new ATOM 0 HB THR A 11 3.276 2.032 8.143 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.901 3.320 10.066 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.744 3.940 8.675 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.534 3.742 6.919 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.652 5.025 7.782 1.00 0.00 H new ATOM 122 N TRP A 12 1.364 0.786 6.493 1.00 0.00 N ATOM 123 CA TRP A 12 0.569 -0.437 6.515 1.00 0.00 C ATOM 124 C TRP A 12 1.356 -1.587 7.133 1.00 0.00 C ATOM 125 O TRP A 12 2.391 -1.996 6.607 1.00 0.00 O ATOM 126 CB TRP A 12 0.127 -0.807 5.098 1.00 0.00 C ATOM 127 CG TRP A 12 1.255 -0.834 4.112 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.773 0.230 3.430 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.003 -1.982 3.696 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.798 -0.188 2.615 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.959 -1.540 2.761 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.959 -3.340 4.024 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.861 -2.409 2.151 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.854 -4.200 3.418 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.795 -3.733 2.491 1.00 0.00 C ATOM 0 H TRP A 12 2.267 0.694 6.027 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.314 -0.256 7.128 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.352 -1.786 5.118 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.624 -0.092 4.761 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.428 1.250 3.518 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.349 0.412 2.001 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.238 -3.710 4.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.586 -2.051 1.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.828 -5.251 3.663 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.482 -4.431 2.036 1.00 0.00 H new ATOM 146 N ASP A 13 0.859 -2.105 8.250 1.00 0.00 N ATOM 147 CA ASP A 13 1.516 -3.210 8.939 1.00 0.00 C ATOM 148 C ASP A 13 1.547 -4.456 8.060 1.00 0.00 C ATOM 149 O ASP A 13 0.619 -4.711 7.292 1.00 0.00 O ATOM 150 CB ASP A 13 0.799 -3.517 10.255 1.00 0.00 C ATOM 151 CG ASP A 13 0.567 -2.275 11.092 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.131 -1.358 10.611 1.00 0.00 O ATOM 153 OD2 ASP A 13 1.085 -2.218 12.227 1.00 0.00 O ATOM 0 H ASP A 13 0.003 -1.778 8.698 1.00 0.00 H new ATOM 0 HA ASP A 13 2.542 -2.913 9.154 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.159 -3.991 10.041 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.388 -4.233 10.828 1.00 0.00 H new ATOM 158 N CYS A 14 2.622 -5.230 8.176 1.00 0.00 N ATOM 159 CA CYS A 14 2.776 -6.449 7.392 1.00 0.00 C ATOM 160 C CYS A 14 2.135 -7.638 8.102 1.00 0.00 C ATOM 161 O CYS A 14 1.750 -7.544 9.267 1.00 0.00 O ATOM 162 CB CYS A 14 4.258 -6.731 7.136 1.00 0.00 C ATOM 163 SG CYS A 14 4.577 -7.740 5.654 1.00 0.00 S ATOM 0 H CYS A 14 3.400 -5.034 8.806 1.00 0.00 H new ATOM 0 HA CYS A 14 2.270 -6.304 6.437 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.786 -5.782 7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.676 -7.239 8.005 1.00 0.00 H new ATOM 168 N ASP A 15 2.025 -8.755 7.391 1.00 0.00 N ATOM 169 CA ASP A 15 1.432 -9.963 7.953 1.00 0.00 C ATOM 170 C ASP A 15 2.452 -11.097 8.000 1.00 0.00 C ATOM 171 O ASP A 15 2.468 -11.893 8.939 1.00 0.00 O ATOM 172 CB ASP A 15 0.214 -10.389 7.132 1.00 0.00 C ATOM 173 CG ASP A 15 -0.800 -9.272 6.979 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.005 -8.519 7.954 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.388 -9.152 5.884 1.00 0.00 O ATOM 0 H ASP A 15 2.339 -8.849 6.425 1.00 0.00 H new ATOM 0 HA ASP A 15 1.114 -9.742 8.972 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.541 -10.717 6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.262 -11.245 7.611 1.00 0.00 H new ATOM 180 N THR A 16 3.301 -11.165 6.980 1.00 0.00 N ATOM 181 CA THR A 16 4.322 -12.202 6.903 1.00 0.00 C ATOM 182 C THR A 16 5.441 -11.947 7.906 1.00 0.00 C ATOM 183 O THR A 16 5.652 -12.733 8.830 1.00 0.00 O ATOM 184 CB THR A 16 4.926 -12.292 5.489 1.00 0.00 C ATOM 185 OG1 THR A 16 3.899 -12.584 4.535 1.00 0.00 O ATOM 186 CG2 THR A 16 6.001 -13.367 5.427 1.00 0.00 C ATOM 0 H THR A 16 3.302 -10.514 6.195 1.00 0.00 H new ATOM 0 HA THR A 16 3.832 -13.146 7.141 1.00 0.00 H new ATOM 0 HB THR A 16 5.381 -11.330 5.251 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.291 -12.638 3.638 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.413 -13.412 4.419 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.796 -13.128 6.133 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.565 -14.332 5.684 1.00 0.00 H new ATOM 194 N CYS A 17 6.157 -10.843 7.719 1.00 0.00 N ATOM 195 CA CYS A 17 7.256 -10.484 8.607 1.00 0.00 C ATOM 196 C CYS A 17 6.771 -9.571 9.730 1.00 0.00 C ATOM 197 O CYS A 17 7.384 -9.499 10.795 1.00 0.00 O ATOM 198 CB CYS A 17 8.371 -9.794 7.820 1.00 0.00 C ATOM 199 SG CYS A 17 7.964 -8.102 7.280 1.00 0.00 S ATOM 0 H CYS A 17 5.995 -10.181 6.960 1.00 0.00 H new ATOM 0 HA CYS A 17 7.647 -11.400 9.050 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.269 -9.761 8.437 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.608 -10.396 6.943 1.00 0.00 H new ATOM 204 N LEU A 18 5.667 -8.875 9.483 1.00 0.00 N ATOM 205 CA LEU A 18 5.098 -7.966 10.473 1.00 0.00 C ATOM 206 C LEU A 18 6.013 -6.767 10.699 1.00 0.00 C ATOM 207 O LEU A 18 6.263 -6.370 11.838 1.00 0.00 O ATOM 208 CB LEU A 18 4.864 -8.701 11.794 1.00 0.00 C ATOM 209 CG LEU A 18 4.131 -10.039 11.697 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.321 -10.845 12.972 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.652 -9.818 11.419 1.00 0.00 C ATOM 0 H LEU A 18 5.148 -8.922 8.606 1.00 0.00 H new ATOM 0 HA LEU A 18 4.143 -7.604 10.092 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.831 -8.873 12.267 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.297 -8.046 12.456 1.00 0.00 H new ATOM 0 HG LEU A 18 4.555 -10.605 10.867 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.792 -11.794 12.885 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.383 -11.034 13.128 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.924 -10.285 13.819 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.146 -10.781 11.353 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.213 -9.232 12.227 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.535 -9.282 10.477 1.00 0.00 H new ATOM 223 N VAL A 19 6.508 -6.192 9.608 1.00 0.00 N ATOM 224 CA VAL A 19 7.392 -5.035 9.687 1.00 0.00 C ATOM 225 C VAL A 19 6.742 -3.803 9.069 1.00 0.00 C ATOM 226 O VAL A 19 6.217 -3.859 7.957 1.00 0.00 O ATOM 227 CB VAL A 19 8.733 -5.305 8.979 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.621 -4.070 9.030 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.434 -6.501 9.604 1.00 0.00 C ATOM 0 H VAL A 19 6.312 -6.509 8.658 1.00 0.00 H new ATOM 0 HA VAL A 19 7.579 -4.851 10.745 1.00 0.00 H new ATOM 0 HB VAL A 19 8.532 -5.537 7.933 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.564 -4.279 8.525 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.119 -3.240 8.532 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.817 -3.805 10.069 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.380 -6.677 9.091 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.625 -6.301 10.658 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.801 -7.383 9.511 1.00 0.00 H new ATOM 239 N GLN A 20 6.781 -2.692 9.797 1.00 0.00 N ATOM 240 CA GLN A 20 6.195 -1.445 9.319 1.00 0.00 C ATOM 241 C GLN A 20 6.840 -1.007 8.008 1.00 0.00 C ATOM 242 O GLN A 20 8.036 -1.206 7.797 1.00 0.00 O ATOM 243 CB GLN A 20 6.354 -0.346 10.371 1.00 0.00 C ATOM 244 CG GLN A 20 5.922 1.028 9.886 1.00 0.00 C ATOM 245 CD GLN A 20 6.936 1.662 8.953 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.617 2.014 7.817 1.00 0.00 O ATOM 247 NE2 GLN A 20 8.166 1.812 9.430 1.00 0.00 N ATOM 0 H GLN A 20 7.212 -2.630 10.719 1.00 0.00 H new ATOM 0 HA GLN A 20 5.134 -1.617 9.141 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.770 -0.611 11.252 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.398 -0.301 10.682 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.964 0.944 9.373 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.767 1.680 10.745 1.00 0.00 H new ATOM 0 HE21 GLN A 20 8.386 1.506 10.378 1.00 0.00 H new ATOM 0 HE22 GLN A 20 8.891 2.233 8.849 1.00 0.00 H new ATOM 256 N ASN A 21 6.040 -0.411 7.131 1.00 0.00 N ATOM 257 CA ASN A 21 6.533 0.054 5.839 1.00 0.00 C ATOM 258 C ASN A 21 5.830 1.342 5.421 1.00 0.00 C ATOM 259 O ASN A 21 4.811 1.722 5.997 1.00 0.00 O ATOM 260 CB ASN A 21 6.326 -1.023 4.773 1.00 0.00 C ATOM 261 CG ASN A 21 6.755 -2.398 5.249 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.945 -2.662 5.424 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.786 -3.280 5.459 1.00 0.00 N ATOM 0 H ASN A 21 5.047 -0.238 7.291 1.00 0.00 H new ATOM 0 HA ASN A 21 7.599 0.258 5.936 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.274 -1.052 4.489 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.891 -0.759 3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.014 -4.221 5.779 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.813 -3.017 5.301 1.00 0.00 H new ATOM 270 N LYS A 22 6.382 2.010 4.413 1.00 0.00 N ATOM 271 CA LYS A 22 5.809 3.254 3.914 1.00 0.00 C ATOM 272 C LYS A 22 4.579 2.980 3.055 1.00 0.00 C ATOM 273 O LYS A 22 4.464 1.940 2.405 1.00 0.00 O ATOM 274 CB LYS A 22 6.849 4.029 3.102 1.00 0.00 C ATOM 275 CG LYS A 22 8.076 4.424 3.905 1.00 0.00 C ATOM 276 CD LYS A 22 9.255 4.743 3.001 1.00 0.00 C ATOM 277 CE LYS A 22 9.854 3.480 2.400 1.00 0.00 C ATOM 278 NZ LYS A 22 11.304 3.642 2.100 1.00 0.00 N ATOM 0 H LYS A 22 7.226 1.710 3.926 1.00 0.00 H new ATOM 0 HA LYS A 22 5.505 3.855 4.771 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.161 3.421 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.385 4.928 2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.844 5.292 4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.345 3.614 4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.932 5.410 2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.018 5.274 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.717 2.649 3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.320 3.225 1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.675 2.760 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.433 4.419 1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.818 3.860 2.977 1.00 0.00 H new ATOM 292 N PRO A 23 3.636 3.934 3.048 1.00 0.00 N ATOM 293 CA PRO A 23 2.398 3.819 2.271 1.00 0.00 C ATOM 294 C PRO A 23 2.646 3.916 0.769 1.00 0.00 C ATOM 295 O PRO A 23 1.964 3.268 -0.024 1.00 0.00 O ATOM 296 CB PRO A 23 1.564 5.008 2.753 1.00 0.00 C ATOM 297 CG PRO A 23 2.564 6.001 3.236 1.00 0.00 C ATOM 298 CD PRO A 23 3.706 5.199 3.799 1.00 0.00 C ATOM 0 HA PRO A 23 1.913 2.854 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.956 5.418 1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.880 4.715 3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.902 6.642 2.422 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.132 6.652 3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.662 5.702 3.651 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.593 5.037 4.871 1.00 0.00 H new ATOM 306 N GLU A 24 3.626 4.729 0.387 1.00 0.00 N ATOM 307 CA GLU A 24 3.962 4.910 -1.021 1.00 0.00 C ATOM 308 C GLU A 24 4.430 3.597 -1.641 1.00 0.00 C ATOM 309 O GLU A 24 4.080 3.275 -2.777 1.00 0.00 O ATOM 310 CB GLU A 24 5.049 5.976 -1.175 1.00 0.00 C ATOM 311 CG GLU A 24 6.376 5.587 -0.546 1.00 0.00 C ATOM 312 CD GLU A 24 7.275 4.828 -1.504 1.00 0.00 C ATOM 313 OE1 GLU A 24 7.517 5.335 -2.619 1.00 0.00 O ATOM 314 OE2 GLU A 24 7.737 3.727 -1.136 1.00 0.00 O ATOM 0 H GLU A 24 4.201 5.272 1.032 1.00 0.00 H new ATOM 0 HA GLU A 24 3.064 5.239 -1.544 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.204 6.175 -2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.701 6.905 -0.724 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.890 6.486 -0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.190 4.973 0.335 1.00 0.00 H new ATOM 321 N ALA A 25 5.223 2.842 -0.888 1.00 0.00 N ATOM 322 CA ALA A 25 5.738 1.564 -1.363 1.00 0.00 C ATOM 323 C ALA A 25 4.608 0.563 -1.578 1.00 0.00 C ATOM 324 O ALA A 25 3.641 0.532 -0.816 1.00 0.00 O ATOM 325 CB ALA A 25 6.758 1.009 -0.380 1.00 0.00 C ATOM 0 H ALA A 25 5.523 3.094 0.054 1.00 0.00 H new ATOM 0 HA ALA A 25 6.228 1.731 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.135 0.054 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.586 1.711 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.285 0.864 0.591 1.00 0.00 H new ATOM 331 N ILE A 26 4.737 -0.253 -2.619 1.00 0.00 N ATOM 332 CA ILE A 26 3.726 -1.255 -2.932 1.00 0.00 C ATOM 333 C ILE A 26 4.068 -2.598 -2.297 1.00 0.00 C ATOM 334 O ILE A 26 3.189 -3.427 -2.060 1.00 0.00 O ATOM 335 CB ILE A 26 3.573 -1.444 -4.453 1.00 0.00 C ATOM 336 CG1 ILE A 26 4.855 -2.031 -5.047 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.232 -0.119 -5.120 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.863 -3.543 -5.094 1.00 0.00 C ATOM 0 H ILE A 26 5.531 -0.240 -3.259 1.00 0.00 H new ATOM 0 HA ILE A 26 2.784 -0.891 -2.522 1.00 0.00 H new ATOM 0 HB ILE A 26 2.756 -2.142 -4.637 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.988 -1.644 -6.057 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.707 -1.689 -4.460 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.127 -0.269 -6.195 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.295 0.262 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.029 0.600 -4.930 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.802 -3.889 -5.527 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.762 -3.939 -4.084 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.031 -3.892 -5.706 1.00 0.00 H new ATOM 350 N LYS A 27 5.351 -2.806 -2.020 1.00 0.00 N ATOM 351 CA LYS A 27 5.810 -4.047 -1.408 1.00 0.00 C ATOM 352 C LYS A 27 6.501 -3.774 -0.076 1.00 0.00 C ATOM 353 O LYS A 27 6.646 -2.622 0.334 1.00 0.00 O ATOM 354 CB LYS A 27 6.768 -4.781 -2.351 1.00 0.00 C ATOM 355 CG LYS A 27 7.836 -3.883 -2.951 1.00 0.00 C ATOM 356 CD LYS A 27 8.998 -3.682 -1.994 1.00 0.00 C ATOM 357 CE LYS A 27 9.921 -2.568 -2.464 1.00 0.00 C ATOM 358 NZ LYS A 27 11.002 -2.290 -1.478 1.00 0.00 N ATOM 0 H LYS A 27 6.091 -2.131 -2.210 1.00 0.00 H new ATOM 0 HA LYS A 27 4.939 -4.676 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.251 -5.592 -1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.193 -5.237 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.201 -4.321 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.400 -2.916 -3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.616 -3.445 -1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.562 -4.610 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.364 -2.843 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.340 -1.661 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.589 -1.502 -1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.580 -2.036 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.593 -3.138 -1.363 1.00 0.00 H new ATOM 372 N CYS A 28 6.927 -4.839 0.594 1.00 0.00 N ATOM 373 CA CYS A 28 7.604 -4.715 1.879 1.00 0.00 C ATOM 374 C CYS A 28 9.101 -4.493 1.686 1.00 0.00 C ATOM 375 O CYS A 28 9.614 -4.579 0.570 1.00 0.00 O ATOM 376 CB CYS A 28 7.368 -5.966 2.727 1.00 0.00 C ATOM 377 SG CYS A 28 7.572 -5.701 4.518 1.00 0.00 S ATOM 0 H CYS A 28 6.815 -5.799 0.268 1.00 0.00 H new ATOM 0 HA CYS A 28 7.190 -3.850 2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.360 -6.335 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.059 -6.746 2.405 1.00 0.00 H new ATOM 382 N VAL A 29 9.797 -4.206 2.782 1.00 0.00 N ATOM 383 CA VAL A 29 11.236 -3.972 2.734 1.00 0.00 C ATOM 384 C VAL A 29 12.005 -5.166 3.289 1.00 0.00 C ATOM 385 O VAL A 29 13.148 -5.413 2.907 1.00 0.00 O ATOM 386 CB VAL A 29 11.626 -2.710 3.526 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.297 -2.883 5.001 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.102 -2.396 3.334 1.00 0.00 C ATOM 0 H VAL A 29 9.388 -4.130 3.713 1.00 0.00 H new ATOM 0 HA VAL A 29 11.499 -3.829 1.686 1.00 0.00 H new ATOM 0 HB VAL A 29 11.047 -1.869 3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.579 -1.982 5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.227 -3.057 5.117 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.848 -3.735 5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.360 -1.501 3.901 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.701 -3.235 3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.303 -2.226 2.276 1.00 0.00 H new ATOM 398 N ALA A 30 11.369 -5.903 4.194 1.00 0.00 N ATOM 399 CA ALA A 30 11.992 -7.073 4.801 1.00 0.00 C ATOM 400 C ALA A 30 11.674 -8.337 4.009 1.00 0.00 C ATOM 401 O ALA A 30 12.576 -9.017 3.518 1.00 0.00 O ATOM 402 CB ALA A 30 11.537 -7.224 6.245 1.00 0.00 C ATOM 0 H ALA A 30 10.423 -5.711 4.523 1.00 0.00 H new ATOM 0 HA ALA A 30 13.072 -6.928 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.010 -8.102 6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.821 -6.336 6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.454 -7.342 6.275 1.00 0.00 H new ATOM 408 N CYS A 31 10.388 -8.647 3.890 1.00 0.00 N ATOM 409 CA CYS A 31 9.950 -9.830 3.159 1.00 0.00 C ATOM 410 C CYS A 31 9.701 -9.501 1.690 1.00 0.00 C ATOM 411 O CYS A 31 9.566 -10.397 0.858 1.00 0.00 O ATOM 412 CB CYS A 31 8.678 -10.403 3.788 1.00 0.00 C ATOM 413 SG CYS A 31 7.236 -9.294 3.690 1.00 0.00 S ATOM 0 H CYS A 31 9.630 -8.095 4.291 1.00 0.00 H new ATOM 0 HA CYS A 31 10.743 -10.576 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.434 -11.344 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.875 -10.634 4.835 1.00 0.00 H new ATOM 418 N GLU A 32 9.641 -8.209 1.381 1.00 0.00 N ATOM 419 CA GLU A 32 9.407 -7.762 0.013 1.00 0.00 C ATOM 420 C GLU A 32 8.125 -8.372 -0.547 1.00 0.00 C ATOM 421 O GLU A 32 8.097 -8.859 -1.678 1.00 0.00 O ATOM 422 CB GLU A 32 10.593 -8.134 -0.879 1.00 0.00 C ATOM 423 CG GLU A 32 11.673 -7.066 -0.933 1.00 0.00 C ATOM 424 CD GLU A 32 11.424 -6.040 -2.021 1.00 0.00 C ATOM 425 OE1 GLU A 32 10.782 -6.391 -3.033 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.871 -4.885 -1.860 1.00 0.00 O ATOM 0 H GLU A 32 9.751 -7.455 2.059 1.00 0.00 H new ATOM 0 HA GLU A 32 9.298 -6.678 0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.031 -9.064 -0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.231 -8.324 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.728 -6.561 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.640 -7.540 -1.100 1.00 0.00 H new ATOM 433 N THR A 33 7.063 -8.342 0.253 1.00 0.00 N ATOM 434 CA THR A 33 5.779 -8.892 -0.160 1.00 0.00 C ATOM 435 C THR A 33 4.861 -7.801 -0.698 1.00 0.00 C ATOM 436 O THR A 33 4.784 -6.698 -0.157 1.00 0.00 O ATOM 437 CB THR A 33 5.075 -9.612 1.005 1.00 0.00 C ATOM 438 OG1 THR A 33 5.882 -10.699 1.470 1.00 0.00 O ATOM 439 CG2 THR A 33 3.712 -10.133 0.575 1.00 0.00 C ATOM 0 H THR A 33 7.068 -7.942 1.191 1.00 0.00 H new ATOM 0 HA THR A 33 5.984 -9.613 -0.951 1.00 0.00 H new ATOM 0 HB THR A 33 4.934 -8.894 1.813 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.208 -10.502 2.373 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.234 -10.638 1.415 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.089 -9.299 0.251 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.835 -10.836 -0.249 1.00 0.00 H new ATOM 447 N PRO A 34 4.146 -8.113 -1.790 1.00 0.00 N ATOM 448 CA PRO A 34 3.218 -7.172 -2.424 1.00 0.00 C ATOM 449 C PRO A 34 1.983 -6.910 -1.569 1.00 0.00 C ATOM 450 O PRO A 34 1.251 -7.836 -1.217 1.00 0.00 O ATOM 451 CB PRO A 34 2.829 -7.879 -3.724 1.00 0.00 C ATOM 452 CG PRO A 34 3.027 -9.329 -3.441 1.00 0.00 C ATOM 453 CD PRO A 34 4.187 -9.409 -2.488 1.00 0.00 C ATOM 0 HA PRO A 34 3.671 -6.192 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.795 -7.666 -3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.452 -7.549 -4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.130 -9.767 -3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.236 -9.881 -4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.080 -10.243 -1.794 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.131 -9.552 -3.015 1.00 0.00 H new ATOM 461 N LYS A 35 1.755 -5.644 -1.238 1.00 0.00 N ATOM 462 CA LYS A 35 0.607 -5.259 -0.426 1.00 0.00 C ATOM 463 C LYS A 35 -0.689 -5.791 -1.029 1.00 0.00 C ATOM 464 O LYS A 35 -0.896 -5.760 -2.242 1.00 0.00 O ATOM 465 CB LYS A 35 0.535 -3.736 -0.297 1.00 0.00 C ATOM 466 CG LYS A 35 -0.168 -3.265 0.964 1.00 0.00 C ATOM 467 CD LYS A 35 -0.098 -1.754 1.110 1.00 0.00 C ATOM 468 CE LYS A 35 -1.272 -1.217 1.914 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.615 0.181 1.530 1.00 0.00 N ATOM 0 H LYS A 35 2.351 -4.866 -1.520 1.00 0.00 H new ATOM 0 HA LYS A 35 0.732 -5.696 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.547 -3.330 -0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.016 -3.330 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.211 -3.581 0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.288 -3.737 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.836 -1.478 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.090 -1.292 0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.140 -1.859 1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.031 -1.253 2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.420 0.510 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.795 0.798 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.870 0.212 0.522 1.00 0.00 H new ATOM 483 N PRO A 36 -1.584 -6.290 -0.164 1.00 0.00 N ATOM 484 CA PRO A 36 -2.877 -6.836 -0.589 1.00 0.00 C ATOM 485 C PRO A 36 -3.824 -5.755 -1.097 1.00 0.00 C ATOM 486 O PRO A 36 -4.666 -5.253 -0.353 1.00 0.00 O ATOM 487 CB PRO A 36 -3.429 -7.474 0.688 1.00 0.00 C ATOM 488 CG PRO A 36 -2.772 -6.730 1.798 1.00 0.00 C ATOM 489 CD PRO A 36 -1.404 -6.359 1.296 1.00 0.00 C ATOM 0 HA PRO A 36 -2.772 -7.534 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.514 -7.383 0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.196 -8.538 0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.344 -5.841 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.705 -7.346 2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -1.071 -5.405 1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.658 -7.104 1.574 1.00 0.00 H new ATOM 497 N GLY A 37 -3.681 -5.400 -2.371 1.00 0.00 N ATOM 498 CA GLY A 37 -4.532 -4.380 -2.956 1.00 0.00 C ATOM 499 C GLY A 37 -4.429 -4.338 -4.468 1.00 0.00 C ATOM 500 O GLY A 37 -4.393 -3.262 -5.066 1.00 0.00 O ATOM 0 H GLY A 37 -2.992 -5.800 -3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.567 -4.567 -2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.260 -3.406 -2.549 1.00 0.00 H new ATOM 504 N THR A 38 -4.381 -5.512 -5.090 1.00 0.00 N ATOM 505 CA THR A 38 -4.279 -5.605 -6.541 1.00 0.00 C ATOM 506 C THR A 38 -5.253 -4.651 -7.222 1.00 0.00 C ATOM 507 O THR A 38 -4.896 -3.963 -8.180 1.00 0.00 O ATOM 508 CB THR A 38 -4.554 -7.039 -7.032 1.00 0.00 C ATOM 509 OG1 THR A 38 -3.627 -7.949 -6.429 1.00 0.00 O ATOM 510 CG2 THR A 38 -4.443 -7.123 -8.547 1.00 0.00 C ATOM 0 H THR A 38 -4.411 -6.412 -4.611 1.00 0.00 H new ATOM 0 HA THR A 38 -3.259 -5.328 -6.805 1.00 0.00 H new ATOM 0 HB THR A 38 -5.569 -7.310 -6.743 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.809 -8.859 -6.745 1.00 0.00 H new ATOM 0 HG21 THR A 38 -4.641 -8.145 -8.870 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.170 -6.451 -9.003 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.438 -6.834 -8.855 1.00 0.00 H new ATOM 518 N CYS A 39 -6.484 -4.614 -6.724 1.00 0.00 N ATOM 519 CA CYS A 39 -7.510 -3.743 -7.286 1.00 0.00 C ATOM 520 C CYS A 39 -7.729 -2.520 -6.403 1.00 0.00 C ATOM 521 O CYS A 39 -7.905 -2.640 -5.190 1.00 0.00 O ATOM 522 CB CYS A 39 -8.824 -4.509 -7.452 1.00 0.00 C ATOM 523 SG CYS A 39 -9.958 -3.779 -8.656 1.00 0.00 S ATOM 0 H CYS A 39 -6.796 -5.177 -5.932 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.168 -3.405 -8.264 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.600 -5.532 -7.754 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.324 -4.564 -6.485 1.00 0.00 H new ATOM 0 HG CYS A 39 -11.038 -4.499 -8.727 1.00 0.00 H new ATOM 529 N VAL A 40 -7.715 -1.341 -7.018 1.00 0.00 N ATOM 530 CA VAL A 40 -7.911 -0.095 -6.288 1.00 0.00 C ATOM 531 C VAL A 40 -9.392 0.175 -6.050 1.00 0.00 C ATOM 532 O VAL A 40 -10.184 0.231 -6.991 1.00 0.00 O ATOM 533 CB VAL A 40 -7.297 1.100 -7.041 1.00 0.00 C ATOM 534 CG1 VAL A 40 -7.957 1.270 -8.401 1.00 0.00 C ATOM 535 CG2 VAL A 40 -7.422 2.371 -6.216 1.00 0.00 C ATOM 0 H VAL A 40 -7.570 -1.223 -8.021 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.406 -0.208 -5.329 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.237 0.901 -7.200 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.510 2.119 -8.919 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.810 0.366 -8.992 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.024 1.447 -8.268 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.983 3.205 -6.764 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -8.475 2.578 -6.023 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.898 2.243 -5.269 1.00 0.00 H new ATOM 545 N LYS A 41 -9.761 0.344 -4.784 1.00 0.00 N ATOM 546 CA LYS A 41 -11.148 0.611 -4.420 1.00 0.00 C ATOM 547 C LYS A 41 -11.420 2.111 -4.377 1.00 0.00 C ATOM 548 O LYS A 41 -12.315 2.609 -5.059 1.00 0.00 O ATOM 549 CB LYS A 41 -11.470 -0.016 -3.062 1.00 0.00 C ATOM 550 CG LYS A 41 -11.889 -1.474 -3.149 1.00 0.00 C ATOM 551 CD LYS A 41 -11.573 -2.222 -1.865 1.00 0.00 C ATOM 552 CE LYS A 41 -11.991 -3.682 -1.954 1.00 0.00 C ATOM 553 NZ LYS A 41 -13.455 -3.854 -1.739 1.00 0.00 N ATOM 0 H LYS A 41 -9.119 0.301 -3.993 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.789 0.165 -5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.595 0.064 -2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -12.268 0.555 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.958 -1.535 -3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -11.377 -1.951 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.504 -2.160 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -12.086 -1.746 -1.029 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -11.718 -4.079 -2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -11.444 -4.262 -1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.700 -4.862 -1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.711 -3.499 -0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.977 -3.321 -2.463 1.00 0.00 H new ATOM 567 N ARG A 42 -10.640 2.826 -3.571 1.00 0.00 N ATOM 568 CA ARG A 42 -10.798 4.270 -3.440 1.00 0.00 C ATOM 569 C ARG A 42 -9.769 5.009 -4.291 1.00 0.00 C ATOM 570 O ARG A 42 -8.670 4.509 -4.526 1.00 0.00 O ATOM 571 CB ARG A 42 -10.657 4.688 -1.975 1.00 0.00 C ATOM 572 CG ARG A 42 -11.972 4.683 -1.212 1.00 0.00 C ATOM 573 CD ARG A 42 -12.738 5.981 -1.414 1.00 0.00 C ATOM 574 NE ARG A 42 -14.076 5.923 -0.832 1.00 0.00 N ATOM 575 CZ ARG A 42 -15.064 6.741 -1.178 1.00 0.00 C ATOM 576 NH1 ARG A 42 -14.865 7.674 -2.099 1.00 0.00 N ATOM 577 NH2 ARG A 42 -16.255 6.625 -0.604 1.00 0.00 N ATOM 0 H ARG A 42 -9.894 2.429 -3.000 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.795 4.535 -3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.957 4.016 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.225 5.688 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.583 3.843 -1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.777 4.536 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -12.182 6.804 -0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -12.815 6.194 -2.480 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.262 5.216 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.952 7.765 -2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.625 8.301 -2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -16.412 5.907 0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -17.013 7.254 -0.870 1.00 0.00 H new ATOM 591 N ALA A 43 -10.136 6.200 -4.751 1.00 0.00 N ATOM 592 CA ALA A 43 -9.246 7.008 -5.575 1.00 0.00 C ATOM 593 C ALA A 43 -9.533 8.496 -5.398 1.00 0.00 C ATOM 594 O ALA A 43 -10.636 8.964 -5.682 1.00 0.00 O ATOM 595 CB ALA A 43 -9.378 6.614 -7.038 1.00 0.00 C ATOM 0 H ALA A 43 -11.044 6.627 -4.567 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.222 6.821 -5.251 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.707 7.226 -7.641 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.116 5.563 -7.157 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.406 6.771 -7.366 1.00 0.00 H new ATOM 601 N LEU A 44 -8.534 9.234 -4.925 1.00 0.00 N ATOM 602 CA LEU A 44 -8.680 10.669 -4.709 1.00 0.00 C ATOM 603 C LEU A 44 -7.955 11.459 -5.794 1.00 0.00 C ATOM 604 O LEU A 44 -6.773 11.232 -6.059 1.00 0.00 O ATOM 605 CB LEU A 44 -8.137 11.055 -3.332 1.00 0.00 C ATOM 606 CG LEU A 44 -9.134 10.986 -2.175 1.00 0.00 C ATOM 607 CD1 LEU A 44 -10.299 11.932 -2.417 1.00 0.00 C ATOM 608 CD2 LEU A 44 -9.632 9.561 -1.984 1.00 0.00 C ATOM 0 H LEU A 44 -7.615 8.862 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.741 10.913 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.295 10.403 -3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -7.747 12.071 -3.389 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.624 11.297 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.998 11.869 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.927 12.953 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.808 11.653 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.341 9.531 -1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.124 9.222 -2.896 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.788 8.907 -1.763 1.00 0.00 H new ATOM 620 N THR A 45 -8.669 12.391 -6.419 1.00 0.00 N ATOM 621 CA THR A 45 -8.094 13.215 -7.474 1.00 0.00 C ATOM 622 C THR A 45 -7.987 14.672 -7.036 1.00 0.00 C ATOM 623 O THR A 45 -8.898 15.210 -6.405 1.00 0.00 O ATOM 624 CB THR A 45 -8.930 13.139 -8.765 1.00 0.00 C ATOM 625 OG1 THR A 45 -9.218 11.773 -9.082 1.00 0.00 O ATOM 626 CG2 THR A 45 -8.194 13.790 -9.926 1.00 0.00 C ATOM 0 H THR A 45 -9.647 12.593 -6.212 1.00 0.00 H new ATOM 0 HA THR A 45 -7.096 12.824 -7.673 1.00 0.00 H new ATOM 0 HB THR A 45 -9.863 13.678 -8.600 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.751 11.733 -9.903 1.00 0.00 H new ATOM 0 HG21 THR A 45 -8.804 13.724 -10.827 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.002 14.838 -9.694 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.247 13.276 -10.091 1.00 0.00 H new ATOM 634 N LEU A 46 -6.870 15.306 -7.375 1.00 0.00 N ATOM 635 CA LEU A 46 -6.644 16.702 -7.017 1.00 0.00 C ATOM 636 C LEU A 46 -7.737 17.595 -7.595 1.00 0.00 C ATOM 637 O LEU A 46 -8.229 18.505 -6.927 1.00 0.00 O ATOM 638 CB LEU A 46 -5.274 17.162 -7.519 1.00 0.00 C ATOM 639 CG LEU A 46 -5.050 17.080 -9.030 1.00 0.00 C ATOM 640 CD1 LEU A 46 -3.949 18.036 -9.459 1.00 0.00 C ATOM 641 CD2 LEU A 46 -4.712 15.655 -9.442 1.00 0.00 C ATOM 0 H LEU A 46 -6.107 14.876 -7.897 1.00 0.00 H new ATOM 0 HA LEU A 46 -6.671 16.783 -5.930 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.122 18.195 -7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.509 16.563 -7.025 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.973 17.373 -9.531 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.804 17.964 -10.537 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.231 19.056 -9.198 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.021 17.775 -8.950 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.556 15.615 -10.520 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.804 15.334 -8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.534 14.993 -9.170 1.00 0.00 H new ATOM 653 N THR A 47 -8.114 17.329 -8.842 1.00 0.00 N ATOM 654 CA THR A 47 -9.149 18.108 -9.510 1.00 0.00 C ATOM 655 C THR A 47 -10.495 17.945 -8.814 1.00 0.00 C ATOM 656 O THR A 47 -11.223 18.927 -8.674 1.00 0.00 O ATOM 657 CB THR A 47 -9.295 17.697 -10.987 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.508 16.285 -11.085 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.057 18.085 -11.782 1.00 0.00 C ATOM 0 H THR A 47 -7.718 16.580 -9.410 1.00 0.00 H new ATOM 0 HA THR A 47 -8.841 19.152 -9.459 1.00 0.00 H new ATOM 0 HB THR A 47 -10.154 18.223 -11.403 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.601 16.033 -12.027 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.184 17.785 -12.822 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.915 19.165 -11.731 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.184 17.584 -11.363 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.885 -7.797 5.331 1.00 0.00 ZN