USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 15:sc= 0.0245 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -98:sc= 0.455 USER MOD Single : A 20 GLN : amide:sc= -3.04! C(o=-3!,f=-6.6!) USER MOD Single : A 21 ASN : amide:sc= -0.959 K(o=-0.96,f=-1.6) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0306 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0125) USER MOD Single : A 33 SER OG : rot -120:sc= -0.42 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 45:sc= 0.641 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0599) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.608 27.297 16.972 1.00 0.00 N ATOM 2 CA GLY A 1 9.008 27.428 17.328 1.00 0.00 C ATOM 3 C GLY A 1 9.515 26.246 18.130 1.00 0.00 C ATOM 4 O GLY A 1 10.526 25.637 17.779 1.00 0.00 O ATOM 0 H1 GLY A 1 7.310 28.130 16.425 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.474 26.440 16.398 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.035 27.227 17.837 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.603 27.529 16.420 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.149 28.342 17.905 1.00 0.00 H new ATOM 8 N SER A 2 8.814 25.922 19.211 1.00 0.00 N ATOM 9 CA SER A 2 9.202 24.808 20.069 1.00 0.00 C ATOM 10 C SER A 2 8.098 23.757 20.128 1.00 0.00 C ATOM 11 O SER A 2 6.969 24.048 20.523 1.00 0.00 O ATOM 12 CB SER A 2 9.520 25.310 21.479 1.00 0.00 C ATOM 13 OG SER A 2 10.412 24.432 22.143 1.00 0.00 O ATOM 0 H SER A 2 7.974 26.415 19.514 1.00 0.00 H new ATOM 0 HA SER A 2 10.094 24.348 19.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.959 26.306 21.423 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.598 25.400 22.053 1.00 0.00 H new ATOM 0 HG SER A 2 10.601 24.775 23.041 1.00 0.00 H new ATOM 19 N SER A 3 8.433 22.533 19.731 1.00 0.00 N ATOM 20 CA SER A 3 7.470 21.438 19.735 1.00 0.00 C ATOM 21 C SER A 3 7.442 20.743 21.092 1.00 0.00 C ATOM 22 O SER A 3 8.387 20.845 21.874 1.00 0.00 O ATOM 23 CB SER A 3 7.811 20.428 18.638 1.00 0.00 C ATOM 24 OG SER A 3 6.791 19.453 18.508 1.00 0.00 O ATOM 0 H SER A 3 9.364 22.275 19.403 1.00 0.00 H new ATOM 0 HA SER A 3 6.482 21.855 19.541 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.945 20.948 17.689 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.758 19.940 18.870 1.00 0.00 H new ATOM 0 HG SER A 3 7.032 18.820 17.799 1.00 0.00 H new ATOM 30 N GLY A 4 6.351 20.034 21.365 1.00 0.00 N ATOM 31 CA GLY A 4 6.220 19.332 22.629 1.00 0.00 C ATOM 32 C GLY A 4 5.211 18.202 22.561 1.00 0.00 C ATOM 33 O GLY A 4 4.415 18.016 23.482 1.00 0.00 O ATOM 0 H GLY A 4 5.556 19.933 20.734 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.191 18.932 22.921 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.920 20.037 23.404 1.00 0.00 H new ATOM 37 N SER A 5 5.244 17.446 21.469 1.00 0.00 N ATOM 38 CA SER A 5 4.321 16.332 21.282 1.00 0.00 C ATOM 39 C SER A 5 5.024 15.149 20.622 1.00 0.00 C ATOM 40 O SER A 5 5.990 15.323 19.879 1.00 0.00 O ATOM 41 CB SER A 5 3.126 16.768 20.433 1.00 0.00 C ATOM 42 OG SER A 5 2.189 17.496 21.207 1.00 0.00 O ATOM 0 H SER A 5 5.900 17.584 20.700 1.00 0.00 H new ATOM 0 HA SER A 5 3.965 16.019 22.264 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.471 17.383 19.602 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.643 15.891 20.002 1.00 0.00 H new ATOM 0 HG SER A 5 2.603 17.765 22.054 1.00 0.00 H new ATOM 48 N SER A 6 4.533 13.946 20.901 1.00 0.00 N ATOM 49 CA SER A 6 5.115 12.734 20.338 1.00 0.00 C ATOM 50 C SER A 6 4.191 11.538 20.550 1.00 0.00 C ATOM 51 O SER A 6 3.261 11.593 21.353 1.00 0.00 O ATOM 52 CB SER A 6 6.480 12.456 20.972 1.00 0.00 C ATOM 53 OG SER A 6 6.337 11.862 22.250 1.00 0.00 O ATOM 0 H SER A 6 3.734 13.785 21.514 1.00 0.00 H new ATOM 0 HA SER A 6 5.244 12.887 19.266 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.058 11.797 20.324 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.040 13.387 21.061 1.00 0.00 H new ATOM 0 HG SER A 6 7.223 11.693 22.633 1.00 0.00 H new ATOM 59 N GLY A 7 4.456 10.457 19.823 1.00 0.00 N ATOM 60 CA GLY A 7 3.640 9.263 19.945 1.00 0.00 C ATOM 61 C GLY A 7 3.591 8.461 18.660 1.00 0.00 C ATOM 62 O GLY A 7 3.739 8.997 17.561 1.00 0.00 O ATOM 0 H GLY A 7 5.221 10.387 19.152 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.035 8.637 20.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.627 9.546 20.232 1.00 0.00 H new ATOM 66 N PRO A 8 3.381 7.142 18.788 1.00 0.00 N ATOM 67 CA PRO A 8 3.309 6.236 17.638 1.00 0.00 C ATOM 68 C PRO A 8 2.051 6.455 16.805 1.00 0.00 C ATOM 69 O PRO A 8 1.800 5.731 15.842 1.00 0.00 O ATOM 70 CB PRO A 8 3.289 4.847 18.281 1.00 0.00 C ATOM 71 CG PRO A 8 2.729 5.069 19.644 1.00 0.00 C ATOM 72 CD PRO A 8 3.195 6.435 20.066 1.00 0.00 C ATOM 0 HA PRO A 8 4.138 6.389 16.947 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.673 4.154 17.708 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.290 4.418 18.329 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.640 5.014 19.632 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.079 4.305 20.339 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.459 6.933 20.697 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.123 6.385 20.636 1.00 0.00 H new ATOM 80 N GLU A 9 1.264 7.458 17.182 1.00 0.00 N ATOM 81 CA GLU A 9 0.032 7.771 16.468 1.00 0.00 C ATOM 82 C GLU A 9 0.294 7.927 14.973 1.00 0.00 C ATOM 83 O GLU A 9 1.109 8.748 14.556 1.00 0.00 O ATOM 84 CB GLU A 9 -0.594 9.052 17.023 1.00 0.00 C ATOM 85 CG GLU A 9 -2.109 9.087 16.913 1.00 0.00 C ATOM 86 CD GLU A 9 -2.584 9.425 15.513 1.00 0.00 C ATOM 87 OE1 GLU A 9 -2.240 10.519 15.018 1.00 0.00 O ATOM 88 OE2 GLU A 9 -3.301 8.598 14.913 1.00 0.00 O ATOM 0 H GLU A 9 1.458 8.067 17.977 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.662 6.943 16.613 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.312 9.160 18.070 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.180 9.909 16.491 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.513 8.118 17.206 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.504 9.822 17.614 1.00 0.00 H new ATOM 95 N GLY A 10 -0.405 7.130 14.169 1.00 0.00 N ATOM 96 CA GLY A 10 -0.234 7.194 12.729 1.00 0.00 C ATOM 97 C GLY A 10 0.767 6.177 12.219 1.00 0.00 C ATOM 98 O GLY A 10 1.889 6.528 11.855 1.00 0.00 O ATOM 0 H GLY A 10 -1.086 6.442 14.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.196 7.027 12.244 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.095 8.195 12.449 1.00 0.00 H new ATOM 102 N SER A 11 0.361 4.911 12.193 1.00 0.00 N ATOM 103 CA SER A 11 1.232 3.838 11.728 1.00 0.00 C ATOM 104 C SER A 11 0.441 2.553 11.508 1.00 0.00 C ATOM 105 O SER A 11 -0.736 2.468 11.859 1.00 0.00 O ATOM 106 CB SER A 11 2.356 3.593 12.737 1.00 0.00 C ATOM 107 OG SER A 11 1.834 3.338 14.030 1.00 0.00 O ATOM 0 H SER A 11 -0.566 4.604 12.489 1.00 0.00 H new ATOM 0 HA SER A 11 1.667 4.143 10.776 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.962 2.747 12.413 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.014 4.462 12.772 1.00 0.00 H new ATOM 0 HG SER A 11 1.857 4.162 14.560 1.00 0.00 H new ATOM 113 N TRP A 12 1.096 1.555 10.925 1.00 0.00 N ATOM 114 CA TRP A 12 0.455 0.273 10.657 1.00 0.00 C ATOM 115 C TRP A 12 1.354 -0.884 11.078 1.00 0.00 C ATOM 116 O TRP A 12 2.450 -1.056 10.545 1.00 0.00 O ATOM 117 CB TRP A 12 0.109 0.152 9.172 1.00 0.00 C ATOM 118 CG TRP A 12 1.315 0.076 8.286 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.942 1.117 7.663 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.038 -1.106 7.923 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.011 0.654 6.935 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.092 -0.706 7.078 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.899 -2.462 8.231 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.999 -1.614 6.539 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.800 -3.362 7.695 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.839 -2.936 6.857 1.00 0.00 C ATOM 0 H TRP A 12 2.071 1.609 10.629 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.464 0.226 11.242 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.502 -0.738 9.020 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.497 1.009 8.876 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.642 2.152 7.732 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.642 1.230 6.378 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.102 -2.800 8.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.800 -1.287 5.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.702 -4.412 7.926 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.527 -3.665 6.454 1.00 0.00 H new ATOM 137 N ASP A 13 0.884 -1.675 12.037 1.00 0.00 N ATOM 138 CA ASP A 13 1.646 -2.817 12.528 1.00 0.00 C ATOM 139 C ASP A 13 1.646 -3.950 11.506 1.00 0.00 C ATOM 140 O ASP A 13 0.708 -4.094 10.722 1.00 0.00 O ATOM 141 CB ASP A 13 1.067 -3.310 13.855 1.00 0.00 C ATOM 142 CG ASP A 13 -0.367 -3.783 13.721 1.00 0.00 C ATOM 143 OD1 ASP A 13 -0.590 -4.830 13.077 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.267 -3.107 14.261 1.00 0.00 O ATOM 0 H ASP A 13 -0.021 -1.546 12.489 1.00 0.00 H new ATOM 0 HA ASP A 13 2.675 -2.495 12.687 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.682 -4.126 14.235 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.114 -2.506 14.590 1.00 0.00 H new ATOM 149 N CYS A 14 2.706 -4.751 11.520 1.00 0.00 N ATOM 150 CA CYS A 14 2.831 -5.871 10.595 1.00 0.00 C ATOM 151 C CYS A 14 2.360 -7.169 11.244 1.00 0.00 C ATOM 152 O CYS A 14 2.313 -7.280 12.469 1.00 0.00 O ATOM 153 CB CYS A 14 4.282 -6.017 10.131 1.00 0.00 C ATOM 154 SG CYS A 14 4.622 -7.564 9.231 1.00 0.00 S ATOM 0 H CYS A 14 3.491 -4.645 12.162 1.00 0.00 H new ATOM 0 HA CYS A 14 2.199 -5.668 9.731 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.534 -5.173 9.489 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.937 -5.963 11.000 1.00 0.00 H new ATOM 159 N GLU A 15 2.012 -8.147 10.414 1.00 0.00 N ATOM 160 CA GLU A 15 1.544 -9.437 10.908 1.00 0.00 C ATOM 161 C GLU A 15 2.517 -10.550 10.529 1.00 0.00 C ATOM 162 O GLU A 15 2.615 -11.566 11.218 1.00 0.00 O ATOM 163 CB GLU A 15 0.154 -9.747 10.350 1.00 0.00 C ATOM 164 CG GLU A 15 -0.884 -8.687 10.677 1.00 0.00 C ATOM 165 CD GLU A 15 -1.594 -8.950 11.990 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.070 -8.531 13.043 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.675 -9.576 11.965 1.00 0.00 O ATOM 0 H GLU A 15 2.045 -8.071 9.397 1.00 0.00 H new ATOM 0 HA GLU A 15 1.487 -9.383 11.995 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.222 -9.855 9.267 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.181 -10.706 10.745 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.400 -7.711 10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.619 -8.644 9.873 1.00 0.00 H new ATOM 174 N LEU A 16 3.233 -10.352 9.427 1.00 0.00 N ATOM 175 CA LEU A 16 4.198 -11.338 8.955 1.00 0.00 C ATOM 176 C LEU A 16 5.265 -11.606 10.011 1.00 0.00 C ATOM 177 O LEU A 16 5.521 -12.755 10.373 1.00 0.00 O ATOM 178 CB LEU A 16 4.855 -10.858 7.660 1.00 0.00 C ATOM 179 CG LEU A 16 4.117 -11.199 6.365 1.00 0.00 C ATOM 180 CD1 LEU A 16 4.029 -12.706 6.182 1.00 0.00 C ATOM 181 CD2 LEU A 16 2.728 -10.577 6.363 1.00 0.00 C ATOM 0 H LEU A 16 3.163 -9.518 8.844 1.00 0.00 H new ATOM 0 HA LEU A 16 3.664 -12.268 8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.970 -9.775 7.714 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.857 -11.283 7.606 1.00 0.00 H new ATOM 0 HG LEU A 16 4.680 -10.785 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.501 -12.930 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.034 -13.126 6.137 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.490 -13.144 7.022 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.217 -10.830 5.434 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.156 -10.961 7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.814 -9.494 6.446 1.00 0.00 H new ATOM 193 N CYS A 17 5.882 -10.538 10.505 1.00 0.00 N ATOM 194 CA CYS A 17 6.920 -10.657 11.522 1.00 0.00 C ATOM 195 C CYS A 17 6.505 -9.949 12.808 1.00 0.00 C ATOM 196 O CYS A 17 7.251 -9.930 13.788 1.00 0.00 O ATOM 197 CB CYS A 17 8.237 -10.072 11.007 1.00 0.00 C ATOM 198 SG CYS A 17 8.147 -8.303 10.579 1.00 0.00 S ATOM 0 H CYS A 17 5.681 -9.580 10.218 1.00 0.00 H new ATOM 0 HA CYS A 17 7.061 -11.716 11.740 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.006 -10.213 11.766 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.552 -10.632 10.127 1.00 0.00 H new ATOM 203 N LEU A 18 5.310 -9.369 12.798 1.00 0.00 N ATOM 204 CA LEU A 18 4.793 -8.660 13.964 1.00 0.00 C ATOM 205 C LEU A 18 5.688 -7.477 14.322 1.00 0.00 C ATOM 206 O LEU A 18 6.018 -7.266 15.489 1.00 0.00 O ATOM 207 CB LEU A 18 4.684 -9.611 15.157 1.00 0.00 C ATOM 208 CG LEU A 18 3.595 -10.681 15.065 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.225 -10.037 14.920 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.870 -11.622 13.901 1.00 0.00 C ATOM 0 H LEU A 18 4.681 -9.376 11.995 1.00 0.00 H new ATOM 0 HA LEU A 18 3.801 -8.281 13.718 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.645 -10.109 15.288 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.508 -9.018 16.054 1.00 0.00 H new ATOM 0 HG LEU A 18 3.604 -11.263 15.987 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.463 -10.814 14.856 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.027 -9.405 15.785 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.202 -9.431 14.015 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.085 -12.377 13.850 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.888 -11.054 12.971 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.834 -12.110 14.047 1.00 0.00 H new ATOM 222 N VAL A 19 6.075 -6.707 13.310 1.00 0.00 N ATOM 223 CA VAL A 19 6.928 -5.543 13.518 1.00 0.00 C ATOM 224 C VAL A 19 6.238 -4.266 13.056 1.00 0.00 C ATOM 225 O VAL A 19 5.771 -4.178 11.920 1.00 0.00 O ATOM 226 CB VAL A 19 8.268 -5.689 12.772 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.059 -4.391 12.837 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.074 -6.844 13.346 1.00 0.00 C ATOM 0 H VAL A 19 5.811 -6.868 12.338 1.00 0.00 H new ATOM 0 HA VAL A 19 7.122 -5.480 14.589 1.00 0.00 H new ATOM 0 HB VAL A 19 8.059 -5.907 11.725 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.002 -4.513 12.305 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.482 -3.590 12.375 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.260 -4.139 13.878 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.017 -6.933 12.807 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.275 -6.659 14.401 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.508 -7.770 13.242 1.00 0.00 H new ATOM 238 N GLN A 20 6.177 -3.278 13.943 1.00 0.00 N ATOM 239 CA GLN A 20 5.542 -2.004 13.625 1.00 0.00 C ATOM 240 C GLN A 20 6.376 -1.217 12.619 1.00 0.00 C ATOM 241 O GLN A 20 7.600 -1.337 12.584 1.00 0.00 O ATOM 242 CB GLN A 20 5.343 -1.178 14.897 1.00 0.00 C ATOM 243 CG GLN A 20 4.869 0.242 14.632 1.00 0.00 C ATOM 244 CD GLN A 20 6.017 1.217 14.457 1.00 0.00 C ATOM 245 OE1 GLN A 20 7.101 0.843 14.008 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.784 2.475 14.811 1.00 0.00 N ATOM 0 H GLN A 20 6.559 -3.335 14.887 1.00 0.00 H new ATOM 0 HA GLN A 20 4.569 -2.212 13.180 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.618 -1.681 15.537 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.283 -1.142 15.448 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.248 0.253 13.736 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.240 0.572 15.459 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.870 2.740 15.179 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.519 3.176 14.715 1.00 0.00 H new ATOM 255 N ASN A 21 5.704 -0.412 11.802 1.00 0.00 N ATOM 256 CA ASN A 21 6.383 0.394 10.794 1.00 0.00 C ATOM 257 C ASN A 21 5.803 1.804 10.745 1.00 0.00 C ATOM 258 O ASN A 21 4.824 2.109 11.426 1.00 0.00 O ATOM 259 CB ASN A 21 6.266 -0.266 9.419 1.00 0.00 C ATOM 260 CG ASN A 21 6.918 -1.635 9.377 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.061 -1.777 8.943 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.191 -2.650 9.829 1.00 0.00 N ATOM 0 H ASN A 21 4.690 -0.301 11.818 1.00 0.00 H new ATOM 0 HA ASN A 21 7.436 0.462 11.068 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.213 -0.360 9.152 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.728 0.377 8.670 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.576 -3.595 9.826 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.247 -2.485 10.180 1.00 0.00 H new ATOM 269 N LYS A 22 6.414 2.661 9.934 1.00 0.00 N ATOM 270 CA LYS A 22 5.959 4.039 9.792 1.00 0.00 C ATOM 271 C LYS A 22 4.746 4.120 8.871 1.00 0.00 C ATOM 272 O LYS A 22 4.719 3.498 7.810 1.00 0.00 O ATOM 273 CB LYS A 22 7.087 4.917 9.246 1.00 0.00 C ATOM 274 CG LYS A 22 8.301 4.984 10.156 1.00 0.00 C ATOM 275 CD LYS A 22 8.193 6.132 11.146 1.00 0.00 C ATOM 276 CE LYS A 22 9.184 5.977 12.290 1.00 0.00 C ATOM 277 NZ LYS A 22 8.867 6.888 13.425 1.00 0.00 N ATOM 0 H LYS A 22 7.227 2.425 9.364 1.00 0.00 H new ATOM 0 HA LYS A 22 5.669 4.402 10.778 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.394 4.535 8.272 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.706 5.926 9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.403 4.044 10.698 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.202 5.105 9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.374 7.076 10.632 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.179 6.176 11.545 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.177 4.945 12.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.191 6.184 11.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.565 6.752 14.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.899 7.875 13.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.916 6.674 13.787 1.00 0.00 H new ATOM 291 N ALA A 23 3.746 4.891 9.284 1.00 0.00 N ATOM 292 CA ALA A 23 2.532 5.055 8.494 1.00 0.00 C ATOM 293 C ALA A 23 2.862 5.351 7.035 1.00 0.00 C ATOM 294 O ALA A 23 2.230 4.816 6.124 1.00 0.00 O ATOM 295 CB ALA A 23 1.669 6.165 9.077 1.00 0.00 C ATOM 0 H ALA A 23 3.752 5.412 10.161 1.00 0.00 H new ATOM 0 HA ALA A 23 1.975 4.119 8.531 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.766 6.277 8.477 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.395 5.913 10.102 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.227 7.101 9.070 1.00 0.00 H new ATOM 301 N ASP A 24 3.856 6.207 6.820 1.00 0.00 N ATOM 302 CA ASP A 24 4.270 6.573 5.471 1.00 0.00 C ATOM 303 C ASP A 24 4.716 5.343 4.686 1.00 0.00 C ATOM 304 O ASP A 24 4.349 5.169 3.524 1.00 0.00 O ATOM 305 CB ASP A 24 5.404 7.598 5.524 1.00 0.00 C ATOM 306 CG ASP A 24 5.671 8.237 4.175 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.361 7.607 3.345 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.189 9.366 3.948 1.00 0.00 O ATOM 0 H ASP A 24 4.389 6.660 7.562 1.00 0.00 H new ATOM 0 HA ASP A 24 3.414 7.015 4.962 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.155 8.374 6.247 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.313 7.112 5.879 1.00 0.00 H new ATOM 313 N SER A 25 5.512 4.494 5.328 1.00 0.00 N ATOM 314 CA SER A 25 6.012 3.283 4.689 1.00 0.00 C ATOM 315 C SER A 25 4.860 2.383 4.253 1.00 0.00 C ATOM 316 O SER A 25 3.849 2.268 4.946 1.00 0.00 O ATOM 317 CB SER A 25 6.936 2.522 5.643 1.00 0.00 C ATOM 318 OG SER A 25 7.970 3.360 6.128 1.00 0.00 O ATOM 0 H SER A 25 5.824 4.623 6.290 1.00 0.00 H new ATOM 0 HA SER A 25 6.576 3.576 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.357 2.131 6.480 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.370 1.665 5.128 1.00 0.00 H new ATOM 0 HG SER A 25 8.545 2.851 6.736 1.00 0.00 H new ATOM 324 N THR A 26 5.020 1.746 3.097 1.00 0.00 N ATOM 325 CA THR A 26 3.994 0.857 2.566 1.00 0.00 C ATOM 326 C THR A 26 4.337 -0.603 2.838 1.00 0.00 C ATOM 327 O THR A 26 3.455 -1.419 3.107 1.00 0.00 O ATOM 328 CB THR A 26 3.809 1.055 1.050 1.00 0.00 C ATOM 329 OG1 THR A 26 5.022 0.728 0.362 1.00 0.00 O ATOM 330 CG2 THR A 26 3.413 2.490 0.735 1.00 0.00 C ATOM 0 H THR A 26 5.850 1.829 2.511 1.00 0.00 H new ATOM 0 HA THR A 26 3.063 1.110 3.074 1.00 0.00 H new ATOM 0 HB THR A 26 3.011 0.393 0.714 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.896 0.855 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.288 2.605 -0.342 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.475 2.727 1.236 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.192 3.167 1.084 1.00 0.00 H new ATOM 338 N LYS A 27 5.624 -0.927 2.768 1.00 0.00 N ATOM 339 CA LYS A 27 6.085 -2.289 3.009 1.00 0.00 C ATOM 340 C LYS A 27 6.796 -2.393 4.355 1.00 0.00 C ATOM 341 O LYS A 27 7.142 -1.381 4.965 1.00 0.00 O ATOM 342 CB LYS A 27 7.024 -2.737 1.888 1.00 0.00 C ATOM 343 CG LYS A 27 8.233 -1.835 1.710 1.00 0.00 C ATOM 344 CD LYS A 27 9.188 -2.382 0.662 1.00 0.00 C ATOM 345 CE LYS A 27 10.044 -1.279 0.059 1.00 0.00 C ATOM 346 NZ LYS A 27 10.932 -0.648 1.075 1.00 0.00 N ATOM 0 H LYS A 27 6.367 -0.264 2.546 1.00 0.00 H new ATOM 0 HA LYS A 27 5.213 -2.943 3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.365 -3.751 2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.467 -2.773 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.904 -0.838 1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.755 -1.733 2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.831 -3.138 1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.620 -2.876 -0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.650 -1.690 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.399 -0.519 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.559 0.039 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.352 -0.161 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.506 -1.381 1.538 1.00 0.00 H new ATOM 360 N CYS A 28 7.012 -3.622 4.811 1.00 0.00 N ATOM 361 CA CYS A 28 7.683 -3.858 6.084 1.00 0.00 C ATOM 362 C CYS A 28 9.194 -3.710 5.937 1.00 0.00 C ATOM 363 O CYS A 28 9.713 -3.586 4.827 1.00 0.00 O ATOM 364 CB CYS A 28 7.345 -5.254 6.611 1.00 0.00 C ATOM 365 SG CYS A 28 7.518 -5.430 8.416 1.00 0.00 S ATOM 0 H CYS A 28 6.732 -4.470 4.318 1.00 0.00 H new ATOM 0 HA CYS A 28 7.330 -3.113 6.797 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.321 -5.499 6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.993 -5.982 6.122 1.00 0.00 H new ATOM 370 N LEU A 29 9.896 -3.723 7.065 1.00 0.00 N ATOM 371 CA LEU A 29 11.349 -3.590 7.064 1.00 0.00 C ATOM 372 C LEU A 29 12.012 -4.855 7.601 1.00 0.00 C ATOM 373 O LEU A 29 13.072 -5.261 7.127 1.00 0.00 O ATOM 374 CB LEU A 29 11.772 -2.383 7.903 1.00 0.00 C ATOM 375 CG LEU A 29 11.298 -2.378 9.357 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.275 -3.140 10.239 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.127 -0.951 9.857 1.00 0.00 C ATOM 0 H LEU A 29 9.483 -3.824 7.992 1.00 0.00 H new ATOM 0 HA LEU A 29 11.674 -3.440 6.035 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.860 -2.324 7.896 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.401 -1.480 7.418 1.00 0.00 H new ATOM 0 HG LEU A 29 10.330 -2.877 9.406 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.922 -3.126 11.270 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.348 -4.172 9.894 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.257 -2.669 10.186 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.789 -0.967 10.893 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.081 -0.427 9.794 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.389 -0.436 9.242 1.00 0.00 H new ATOM 389 N ALA A 30 11.378 -5.474 8.592 1.00 0.00 N ATOM 390 CA ALA A 30 11.904 -6.694 9.191 1.00 0.00 C ATOM 391 C ALA A 30 11.685 -7.893 8.275 1.00 0.00 C ATOM 392 O ALA A 30 12.571 -8.732 8.110 1.00 0.00 O ATOM 393 CB ALA A 30 11.258 -6.937 10.547 1.00 0.00 C ATOM 0 H ALA A 30 10.499 -5.150 8.997 1.00 0.00 H new ATOM 0 HA ALA A 30 12.978 -6.568 9.330 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.660 -7.851 10.983 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.471 -6.096 11.207 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.180 -7.038 10.424 1.00 0.00 H new ATOM 399 N CYS A 31 10.498 -7.970 7.683 1.00 0.00 N ATOM 400 CA CYS A 31 10.161 -9.068 6.784 1.00 0.00 C ATOM 401 C CYS A 31 10.054 -8.578 5.343 1.00 0.00 C ATOM 402 O CYS A 31 10.134 -9.366 4.402 1.00 0.00 O ATOM 403 CB CYS A 31 8.843 -9.718 7.212 1.00 0.00 C ATOM 404 SG CYS A 31 7.365 -8.723 6.832 1.00 0.00 S ATOM 0 H CYS A 31 9.753 -7.285 7.809 1.00 0.00 H new ATOM 0 HA CYS A 31 10.959 -9.808 6.839 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.752 -10.687 6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.875 -9.906 8.285 1.00 0.00 H new ATOM 409 N GLU A 32 9.875 -7.271 5.180 1.00 0.00 N ATOM 410 CA GLU A 32 9.757 -6.676 3.853 1.00 0.00 C ATOM 411 C GLU A 32 8.556 -7.248 3.105 1.00 0.00 C ATOM 412 O GLU A 32 8.634 -7.534 1.911 1.00 0.00 O ATOM 413 CB GLU A 32 11.035 -6.916 3.047 1.00 0.00 C ATOM 414 CG GLU A 32 12.241 -6.160 3.579 1.00 0.00 C ATOM 415 CD GLU A 32 12.316 -4.739 3.055 1.00 0.00 C ATOM 416 OE1 GLU A 32 11.257 -4.179 2.704 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.435 -4.187 2.998 1.00 0.00 O ATOM 0 H GLU A 32 9.809 -6.604 5.949 1.00 0.00 H new ATOM 0 HA GLU A 32 9.609 -5.603 3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.258 -7.983 3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.862 -6.624 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.201 -6.140 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.150 -6.694 3.303 1.00 0.00 H new ATOM 424 N SER A 33 7.446 -7.412 3.818 1.00 0.00 N ATOM 425 CA SER A 33 6.230 -7.954 3.224 1.00 0.00 C ATOM 426 C SER A 33 5.229 -6.841 2.924 1.00 0.00 C ATOM 427 O SER A 33 5.176 -5.833 3.629 1.00 0.00 O ATOM 428 CB SER A 33 5.596 -8.986 4.158 1.00 0.00 C ATOM 429 OG SER A 33 4.566 -9.704 3.501 1.00 0.00 O ATOM 0 H SER A 33 7.364 -7.177 4.807 1.00 0.00 H new ATOM 0 HA SER A 33 6.499 -8.440 2.286 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.359 -9.680 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.191 -8.485 5.037 1.00 0.00 H new ATOM 0 HG SER A 33 3.719 -9.569 3.976 1.00 0.00 H new ATOM 435 N ALA A 34 4.438 -7.032 1.874 1.00 0.00 N ATOM 436 CA ALA A 34 3.438 -6.047 1.482 1.00 0.00 C ATOM 437 C ALA A 34 2.449 -5.788 2.613 1.00 0.00 C ATOM 438 O ALA A 34 1.930 -6.722 3.225 1.00 0.00 O ATOM 439 CB ALA A 34 2.703 -6.510 0.232 1.00 0.00 C ATOM 0 H ALA A 34 4.470 -7.860 1.279 1.00 0.00 H new ATOM 0 HA ALA A 34 3.952 -5.111 1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.959 -5.765 -0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.416 -6.637 -0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.207 -7.460 0.432 1.00 0.00 H new ATOM 445 N LYS A 35 2.192 -4.514 2.888 1.00 0.00 N ATOM 446 CA LYS A 35 1.265 -4.130 3.946 1.00 0.00 C ATOM 447 C LYS A 35 -0.173 -4.446 3.550 1.00 0.00 C ATOM 448 O LYS A 35 -0.569 -4.307 2.392 1.00 0.00 O ATOM 449 CB LYS A 35 1.404 -2.638 4.258 1.00 0.00 C ATOM 450 CG LYS A 35 0.329 -2.110 5.192 1.00 0.00 C ATOM 451 CD LYS A 35 0.026 -0.645 4.922 1.00 0.00 C ATOM 452 CE LYS A 35 -1.025 -0.108 5.880 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.313 1.333 5.636 1.00 0.00 N ATOM 0 H LYS A 35 2.613 -3.729 2.392 1.00 0.00 H new ATOM 0 HA LYS A 35 1.512 -4.706 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.382 -2.458 4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.371 -2.076 3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.580 -2.699 5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.652 -2.231 6.226 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.940 -0.060 5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.322 -0.527 3.896 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.943 -0.685 5.772 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.683 -0.241 6.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.034 1.662 6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.442 1.887 5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.664 1.457 4.665 1.00 0.00 H new ATOM 467 N PRO A 36 -0.977 -4.880 4.532 1.00 0.00 N ATOM 468 CA PRO A 36 -2.385 -5.223 4.310 1.00 0.00 C ATOM 469 C PRO A 36 -3.241 -3.995 4.018 1.00 0.00 C ATOM 470 O PRO A 36 -3.209 -3.014 4.760 1.00 0.00 O ATOM 471 CB PRO A 36 -2.807 -5.867 5.633 1.00 0.00 C ATOM 472 CG PRO A 36 -1.880 -5.291 6.647 1.00 0.00 C ATOM 473 CD PRO A 36 -0.573 -5.070 5.935 1.00 0.00 C ATOM 0 HA PRO A 36 -2.515 -5.873 3.444 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.846 -5.638 5.871 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.721 -6.953 5.590 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.271 -4.355 7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.755 -5.969 7.491 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.046 -4.198 6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.096 -5.923 6.049 1.00 0.00 H new ATOM 481 N GLY A 37 -4.007 -4.057 2.933 1.00 0.00 N ATOM 482 CA GLY A 37 -4.862 -2.943 2.564 1.00 0.00 C ATOM 483 C GLY A 37 -6.235 -3.031 3.200 1.00 0.00 C ATOM 484 O GLY A 37 -6.563 -4.021 3.854 1.00 0.00 O ATOM 0 H GLY A 37 -4.051 -4.858 2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.386 -2.009 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.968 -2.914 1.480 1.00 0.00 H new ATOM 488 N THR A 38 -7.041 -1.991 3.009 1.00 0.00 N ATOM 489 CA THR A 38 -8.385 -1.952 3.571 1.00 0.00 C ATOM 490 C THR A 38 -9.440 -1.904 2.471 1.00 0.00 C ATOM 491 O THR A 38 -9.655 -0.865 1.848 1.00 0.00 O ATOM 492 CB THR A 38 -8.572 -0.737 4.499 1.00 0.00 C ATOM 493 OG1 THR A 38 -8.250 0.469 3.797 1.00 0.00 O ATOM 494 CG2 THR A 38 -7.694 -0.860 5.735 1.00 0.00 C ATOM 0 H THR A 38 -6.786 -1.164 2.469 1.00 0.00 H new ATOM 0 HA THR A 38 -8.511 -2.866 4.152 1.00 0.00 H new ATOM 0 HB THR A 38 -9.615 -0.706 4.815 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.658 0.448 2.906 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.843 0.009 6.375 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.961 -1.764 6.282 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.648 -0.914 5.434 1.00 0.00 H new ATOM 502 N LYS A 39 -10.096 -3.036 2.237 1.00 0.00 N ATOM 503 CA LYS A 39 -11.130 -3.124 1.214 1.00 0.00 C ATOM 504 C LYS A 39 -12.349 -3.878 1.735 1.00 0.00 C ATOM 505 O LYS A 39 -12.267 -4.594 2.733 1.00 0.00 O ATOM 506 CB LYS A 39 -10.583 -3.818 -0.035 1.00 0.00 C ATOM 507 CG LYS A 39 -11.410 -3.564 -1.284 1.00 0.00 C ATOM 508 CD LYS A 39 -10.613 -3.845 -2.547 1.00 0.00 C ATOM 509 CE LYS A 39 -11.147 -3.052 -3.730 1.00 0.00 C ATOM 510 NZ LYS A 39 -10.462 -3.421 -5.000 1.00 0.00 N ATOM 0 H LYS A 39 -9.929 -3.906 2.743 1.00 0.00 H new ATOM 0 HA LYS A 39 -11.436 -2.110 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.562 -3.480 -0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.536 -4.892 0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -12.300 -4.193 -1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.752 -2.529 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.566 -3.593 -2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.652 -4.910 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.218 -3.227 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.015 -1.986 -3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.854 -2.859 -5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.443 -3.230 -4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.609 -4.432 -5.193 1.00 0.00 H new ATOM 524 N SER A 40 -13.478 -3.713 1.053 1.00 0.00 N ATOM 525 CA SER A 40 -14.714 -4.377 1.449 1.00 0.00 C ATOM 526 C SER A 40 -15.044 -4.084 2.909 1.00 0.00 C ATOM 527 O SER A 40 -15.457 -4.972 3.654 1.00 0.00 O ATOM 528 CB SER A 40 -14.598 -5.888 1.233 1.00 0.00 C ATOM 529 OG SER A 40 -14.636 -6.210 -0.146 1.00 0.00 O ATOM 0 H SER A 40 -13.562 -3.125 0.224 1.00 0.00 H new ATOM 0 HA SER A 40 -15.521 -3.989 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 40 -13.667 -6.250 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 40 -15.411 -6.396 1.751 1.00 0.00 H new ATOM 0 HG SER A 40 -14.558 -7.181 -0.258 1.00 0.00 H new ATOM 535 N GLY A 41 -14.859 -2.831 3.312 1.00 0.00 N ATOM 536 CA GLY A 41 -15.142 -2.441 4.681 1.00 0.00 C ATOM 537 C GLY A 41 -16.151 -1.314 4.767 1.00 0.00 C ATOM 538 O GLY A 41 -17.056 -1.343 5.601 1.00 0.00 O ATOM 0 H GLY A 41 -14.518 -2.078 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.518 -3.304 5.231 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.216 -2.133 5.166 1.00 0.00 H new ATOM 542 N PHE A 42 -15.995 -0.316 3.903 1.00 0.00 N ATOM 543 CA PHE A 42 -16.899 0.829 3.887 1.00 0.00 C ATOM 544 C PHE A 42 -17.915 0.703 2.756 1.00 0.00 C ATOM 545 O PHE A 42 -17.580 0.867 1.583 1.00 0.00 O ATOM 546 CB PHE A 42 -16.107 2.129 3.733 1.00 0.00 C ATOM 547 CG PHE A 42 -16.959 3.363 3.815 1.00 0.00 C ATOM 548 CD1 PHE A 42 -17.527 3.750 5.018 1.00 0.00 C ATOM 549 CD2 PHE A 42 -17.191 4.136 2.689 1.00 0.00 C ATOM 550 CE1 PHE A 42 -18.312 4.885 5.095 1.00 0.00 C ATOM 551 CE2 PHE A 42 -17.975 5.273 2.761 1.00 0.00 C ATOM 552 CZ PHE A 42 -18.535 5.648 3.966 1.00 0.00 C ATOM 0 H PHE A 42 -15.252 -0.277 3.205 1.00 0.00 H new ATOM 0 HA PHE A 42 -17.437 0.849 4.835 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -15.342 2.173 4.508 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -15.589 2.118 2.774 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.355 3.159 5.905 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -16.755 3.847 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.751 5.175 6.038 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -18.149 5.867 1.876 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.146 6.536 4.025 1.00 0.00 H new ATOM 562 N LYS A 43 -19.160 0.409 3.117 1.00 0.00 N ATOM 563 CA LYS A 43 -20.227 0.261 2.135 1.00 0.00 C ATOM 564 C LYS A 43 -21.025 1.554 1.999 1.00 0.00 C ATOM 565 O LYS A 43 -20.925 2.447 2.839 1.00 0.00 O ATOM 566 CB LYS A 43 -21.159 -0.886 2.533 1.00 0.00 C ATOM 567 CG LYS A 43 -21.828 -0.686 3.882 1.00 0.00 C ATOM 568 CD LYS A 43 -22.830 -1.790 4.176 1.00 0.00 C ATOM 569 CE LYS A 43 -22.971 -2.031 5.671 1.00 0.00 C ATOM 570 NZ LYS A 43 -21.795 -2.755 6.229 1.00 0.00 N ATOM 0 H LYS A 43 -19.454 0.269 4.083 1.00 0.00 H new ATOM 0 HA LYS A 43 -19.771 0.033 1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -21.928 -1.000 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -20.590 -1.815 2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.070 -0.663 4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -22.333 0.280 3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -23.800 -1.524 3.756 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -22.513 -2.711 3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -23.086 -1.076 6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.876 -2.607 5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.012 -3.079 7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -21.576 -3.576 5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -20.974 -2.117 6.255 1.00 0.00 H new ATOM 584 N GLY A 44 -21.819 1.646 0.937 1.00 0.00 N ATOM 585 CA GLY A 44 -22.623 2.833 0.712 1.00 0.00 C ATOM 586 C GLY A 44 -23.421 2.757 -0.575 1.00 0.00 C ATOM 587 O GLY A 44 -24.151 1.793 -0.805 1.00 0.00 O ATOM 0 H GLY A 44 -21.920 0.920 0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -23.305 2.971 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -21.973 3.708 0.682 1.00 0.00 H new ATOM 591 N PHE A 45 -23.285 3.777 -1.415 1.00 0.00 N ATOM 592 CA PHE A 45 -24.001 3.824 -2.684 1.00 0.00 C ATOM 593 C PHE A 45 -23.327 2.932 -3.722 1.00 0.00 C ATOM 594 O PHE A 45 -23.977 2.102 -4.359 1.00 0.00 O ATOM 595 CB PHE A 45 -24.074 5.262 -3.201 1.00 0.00 C ATOM 596 CG PHE A 45 -22.739 5.824 -3.600 1.00 0.00 C ATOM 597 CD1 PHE A 45 -21.881 6.349 -2.647 1.00 0.00 C ATOM 598 CD2 PHE A 45 -22.342 5.827 -4.927 1.00 0.00 C ATOM 599 CE1 PHE A 45 -20.651 6.866 -3.011 1.00 0.00 C ATOM 600 CE2 PHE A 45 -21.114 6.342 -5.297 1.00 0.00 C ATOM 601 CZ PHE A 45 -20.268 6.863 -4.337 1.00 0.00 C ATOM 0 H PHE A 45 -22.685 4.583 -1.240 1.00 0.00 H new ATOM 0 HA PHE A 45 -25.013 3.455 -2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -24.745 5.298 -4.059 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -24.510 5.896 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -22.176 6.355 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -23.000 5.422 -5.682 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -19.991 7.272 -2.259 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -20.816 6.337 -6.335 1.00 0.00 H new ATOM 0 HZ PHE A 45 -19.308 7.267 -4.624 1.00 0.00 H new ATOM 611 N ASP A 46 -22.021 3.109 -3.887 1.00 0.00 N ATOM 612 CA ASP A 46 -21.258 2.321 -4.847 1.00 0.00 C ATOM 613 C ASP A 46 -21.751 0.877 -4.879 1.00 0.00 C ATOM 614 O ASP A 46 -22.234 0.397 -5.905 1.00 0.00 O ATOM 615 CB ASP A 46 -19.769 2.357 -4.500 1.00 0.00 C ATOM 616 CG ASP A 46 -19.027 1.135 -5.004 1.00 0.00 C ATOM 617 OD1 ASP A 46 -18.954 0.135 -4.260 1.00 0.00 O ATOM 618 OD2 ASP A 46 -18.517 1.178 -6.144 1.00 0.00 O ATOM 0 H ASP A 46 -21.469 3.792 -3.368 1.00 0.00 H new ATOM 0 HA ASP A 46 -21.403 2.758 -5.835 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -19.321 3.253 -4.929 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -19.653 2.429 -3.419 1.00 0.00 H new ATOM 623 N THR A 47 -21.624 0.189 -3.749 1.00 0.00 N ATOM 624 CA THR A 47 -22.054 -1.200 -3.648 1.00 0.00 C ATOM 625 C THR A 47 -23.470 -1.378 -4.185 1.00 0.00 C ATOM 626 O THR A 47 -24.061 -2.438 -3.985 1.00 0.00 O ATOM 627 CB THR A 47 -22.004 -1.699 -2.191 1.00 0.00 C ATOM 628 OG1 THR A 47 -22.761 -0.824 -1.347 1.00 0.00 O ATOM 629 CG2 THR A 47 -20.568 -1.774 -1.694 1.00 0.00 C ATOM 0 H THR A 47 -21.227 0.571 -2.891 1.00 0.00 H new ATOM 0 HA THR A 47 -21.363 -1.789 -4.251 1.00 0.00 H new ATOM 0 HB THR A 47 -22.436 -2.699 -2.158 1.00 0.00 H new ATOM 0 HG1 THR A 47 -22.725 -1.149 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 47 -20.558 -2.129 -0.663 1.00 0.00 H new ATOM 0 HG22 THR A 47 -20.002 -2.463 -2.321 1.00 0.00 H new ATOM 0 HG23 THR A 47 -20.114 -0.784 -1.742 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.922 -7.671 8.798 1.00 0.00 ZN