USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -170:sc= 1.24 (180deg=-0.603) USER MOD Set 1.2: A 24 SER OG : rot -160:sc= 0.603 USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= 0.354 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -115:sc= 1.03 USER MOD Single : A 16 SER OG : rot 117:sc= 0.186 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0526) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.102 3.509 -2.671 1.00 0.00 N ATOM 2 CA GLY A 1 8.822 4.931 -2.588 1.00 0.00 C ATOM 3 C GLY A 1 7.576 5.366 -3.345 1.00 0.00 C ATOM 4 O GLY A 1 6.944 6.355 -2.976 1.00 0.00 O ATOM 0 H2 GLY A 1 9.964 3.293 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.712 5.208 -1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.679 5.482 -2.975 1.00 0.00 H new ATOM 8 N ILE A 2 7.220 4.651 -4.403 1.00 0.00 N ATOM 9 CA ILE A 2 6.049 5.009 -5.197 1.00 0.00 C ATOM 10 C ILE A 2 4.821 4.237 -4.732 1.00 0.00 C ATOM 11 O ILE A 2 4.826 3.010 -4.728 1.00 0.00 O ATOM 12 CB ILE A 2 6.289 4.738 -6.701 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.524 5.504 -7.192 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.063 5.117 -7.524 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.422 7.007 -7.024 1.00 0.00 C ATOM 0 H ILE A 2 7.720 3.825 -4.731 1.00 0.00 H new ATOM 0 HA ILE A 2 5.875 6.076 -5.056 1.00 0.00 H new ATOM 0 HB ILE A 2 6.467 3.671 -6.831 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.400 5.146 -6.651 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.685 5.276 -8.246 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.256 4.917 -8.578 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.207 4.528 -7.194 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.848 6.177 -7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.333 7.477 -7.394 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.567 7.379 -7.588 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.293 7.247 -5.969 1.00 0.00 H new ATOM 27 N PRO A 3 3.750 4.940 -4.327 1.00 0.00 N ATOM 28 CA PRO A 3 2.520 4.300 -3.858 1.00 0.00 C ATOM 29 C PRO A 3 1.932 3.342 -4.878 1.00 0.00 C ATOM 30 O PRO A 3 1.771 3.679 -6.049 1.00 0.00 O ATOM 31 CB PRO A 3 1.563 5.466 -3.628 1.00 0.00 C ATOM 32 CG PRO A 3 2.451 6.628 -3.396 1.00 0.00 C ATOM 33 CD PRO A 3 3.648 6.407 -4.283 1.00 0.00 C ATOM 0 HA PRO A 3 2.704 3.697 -2.969 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.916 5.626 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.913 5.285 -2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.947 7.562 -3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.746 6.693 -2.349 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.501 6.833 -5.276 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.548 6.863 -3.870 1.00 0.00 H new ATOM 41 N CYS A 4 1.604 2.153 -4.410 1.00 0.00 N ATOM 42 CA CYS A 4 1.020 1.127 -5.249 1.00 0.00 C ATOM 43 C CYS A 4 -0.416 1.488 -5.611 1.00 0.00 C ATOM 44 O CYS A 4 -1.029 0.858 -6.468 1.00 0.00 O ATOM 45 CB CYS A 4 1.053 -0.215 -4.525 1.00 0.00 C ATOM 46 SG CYS A 4 2.728 -0.744 -4.053 1.00 0.00 S ATOM 0 H CYS A 4 1.735 1.872 -3.438 1.00 0.00 H new ATOM 0 HA CYS A 4 1.602 1.053 -6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.435 -0.151 -3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.607 -0.976 -5.166 1.00 0.00 H new ATOM 51 N GLY A 5 -0.948 2.504 -4.938 1.00 0.00 N ATOM 52 CA GLY A 5 -2.308 2.928 -5.193 1.00 0.00 C ATOM 53 C GLY A 5 -3.278 2.365 -4.179 1.00 0.00 C ATOM 54 O GLY A 5 -4.279 2.999 -3.849 1.00 0.00 O ATOM 0 H GLY A 5 -0.459 3.040 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.357 4.017 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.605 2.611 -6.193 1.00 0.00 H new ATOM 58 N GLU A 6 -2.977 1.177 -3.671 1.00 0.00 N ATOM 59 CA GLU A 6 -3.822 0.541 -2.687 1.00 0.00 C ATOM 60 C GLU A 6 -3.641 1.198 -1.335 1.00 0.00 C ATOM 61 O GLU A 6 -2.526 1.551 -0.932 1.00 0.00 O ATOM 62 CB GLU A 6 -3.523 -0.948 -2.584 1.00 0.00 C ATOM 63 CG GLU A 6 -3.946 -1.755 -3.799 1.00 0.00 C ATOM 64 CD GLU A 6 -3.552 -3.218 -3.691 1.00 0.00 C ATOM 65 OE1 GLU A 6 -3.981 -3.890 -2.730 1.00 0.00 O ATOM 66 OE2 GLU A 6 -2.796 -3.696 -4.558 1.00 0.00 O ATOM 0 H GLU A 6 -2.150 0.639 -3.929 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.857 0.660 -3.008 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.453 -1.082 -2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.026 -1.348 -1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.027 -1.681 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.493 -1.325 -4.692 1.00 0.00 H new ATOM 73 N SER A 7 -4.742 1.352 -0.646 1.00 0.00 N ATOM 74 CA SER A 7 -4.747 1.956 0.672 1.00 0.00 C ATOM 75 C SER A 7 -4.975 0.891 1.736 1.00 0.00 C ATOM 76 O SER A 7 -5.905 0.091 1.639 1.00 0.00 O ATOM 77 CB SER A 7 -5.834 3.021 0.764 1.00 0.00 C ATOM 78 OG SER A 7 -5.813 3.871 -0.371 1.00 0.00 O ATOM 0 H SER A 7 -5.663 1.064 -0.978 1.00 0.00 H new ATOM 0 HA SER A 7 -3.778 2.427 0.841 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.810 2.543 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.692 3.613 1.668 1.00 0.00 H new ATOM 0 HG SER A 7 -6.520 4.544 -0.289 1.00 0.00 H new ATOM 84 N CYS A 8 -4.135 0.894 2.750 1.00 0.00 N ATOM 85 CA CYS A 8 -4.242 -0.066 3.841 1.00 0.00 C ATOM 86 C CYS A 8 -4.997 0.538 5.020 1.00 0.00 C ATOM 87 O CYS A 8 -4.543 0.482 6.161 1.00 0.00 O ATOM 88 CB CYS A 8 -2.848 -0.535 4.266 1.00 0.00 C ATOM 89 SG CYS A 8 -1.602 0.795 4.324 1.00 0.00 S ATOM 0 H CYS A 8 -3.363 1.554 2.846 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.807 -0.931 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.916 -0.998 5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.509 -1.306 3.574 1.00 0.00 H new ATOM 94 N VAL A 9 -6.150 1.130 4.730 1.00 0.00 N ATOM 95 CA VAL A 9 -6.968 1.757 5.759 1.00 0.00 C ATOM 96 C VAL A 9 -7.793 0.723 6.522 1.00 0.00 C ATOM 97 O VAL A 9 -7.678 0.594 7.737 1.00 0.00 O ATOM 98 CB VAL A 9 -7.927 2.806 5.154 1.00 0.00 C ATOM 99 CG1 VAL A 9 -8.641 3.583 6.251 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.181 3.749 4.224 1.00 0.00 C ATOM 0 H VAL A 9 -6.539 1.188 3.789 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.280 2.249 6.446 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.679 2.277 4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.311 4.316 5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.218 2.894 6.868 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.906 4.096 6.871 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.877 4.478 3.810 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.401 4.268 4.781 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.729 3.178 3.413 1.00 0.00 H new ATOM 110 N TRP A 10 -8.641 0.007 5.795 1.00 0.00 N ATOM 111 CA TRP A 10 -9.510 -0.997 6.394 1.00 0.00 C ATOM 112 C TRP A 10 -8.858 -2.375 6.384 1.00 0.00 C ATOM 113 O TRP A 10 -9.040 -3.170 7.304 1.00 0.00 O ATOM 114 CB TRP A 10 -10.841 -1.059 5.641 1.00 0.00 C ATOM 115 CG TRP A 10 -11.534 0.267 5.527 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.323 1.229 4.581 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.540 0.780 6.403 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.147 2.304 4.810 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.903 2.053 5.925 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.172 0.283 7.543 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.872 2.834 6.551 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.133 1.058 8.165 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.475 2.322 7.667 1.00 0.00 C ATOM 0 H TRP A 10 -8.745 0.104 4.785 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.686 -0.706 7.430 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.664 -1.453 4.640 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.502 -1.762 6.148 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.612 1.155 3.771 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.189 3.151 4.243 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.915 -0.691 7.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.138 3.809 6.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.628 0.683 9.049 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.230 2.904 8.174 1.00 0.00 H new ATOM 134 N ILE A 11 -8.121 -2.656 5.324 1.00 0.00 N ATOM 135 CA ILE A 11 -7.461 -3.941 5.165 1.00 0.00 C ATOM 136 C ILE A 11 -6.170 -3.766 4.367 1.00 0.00 C ATOM 137 O ILE A 11 -6.126 -2.968 3.429 1.00 0.00 O ATOM 138 CB ILE A 11 -8.407 -4.950 4.453 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.728 -6.311 4.255 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.883 -4.392 3.117 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.630 -7.362 3.643 1.00 0.00 C ATOM 0 H ILE A 11 -7.963 -2.006 4.554 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.215 -4.337 6.150 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.274 -5.100 5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.853 -6.181 3.618 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.369 -6.671 5.219 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.543 -5.114 2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.424 -3.460 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.023 -4.203 2.475 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.079 -8.296 3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.492 -7.523 4.290 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.969 -7.025 2.663 1.00 0.00 H new ATOM 153 N PRO A 12 -5.093 -4.486 4.741 1.00 0.00 N ATOM 154 CA PRO A 12 -3.808 -4.388 4.050 1.00 0.00 C ATOM 155 C PRO A 12 -3.931 -4.716 2.566 1.00 0.00 C ATOM 156 O PRO A 12 -4.767 -5.525 2.158 1.00 0.00 O ATOM 157 CB PRO A 12 -2.920 -5.415 4.747 1.00 0.00 C ATOM 158 CG PRO A 12 -3.570 -5.672 6.064 1.00 0.00 C ATOM 159 CD PRO A 12 -5.042 -5.434 5.867 1.00 0.00 C ATOM 0 HA PRO A 12 -3.408 -3.375 4.097 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.844 -6.331 4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.907 -5.035 4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.383 -6.693 6.396 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.169 -5.009 6.831 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.570 -6.359 5.636 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.504 -5.018 6.762 1.00 0.00 H new ATOM 167 N CYS A 13 -3.104 -4.063 1.777 1.00 0.00 N ATOM 168 CA CYS A 13 -3.097 -4.232 0.331 1.00 0.00 C ATOM 169 C CYS A 13 -2.687 -5.639 -0.079 1.00 0.00 C ATOM 170 O CYS A 13 -1.887 -6.291 0.598 1.00 0.00 O ATOM 171 CB CYS A 13 -2.143 -3.216 -0.274 1.00 0.00 C ATOM 172 SG CYS A 13 -2.350 -1.548 0.422 1.00 0.00 S ATOM 0 H CYS A 13 -2.412 -3.395 2.118 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.110 -4.073 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.117 -3.547 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.299 -3.176 -1.352 1.00 0.00 H new ATOM 177 N ILE A 14 -3.230 -6.094 -1.196 1.00 0.00 N ATOM 178 CA ILE A 14 -2.923 -7.416 -1.716 1.00 0.00 C ATOM 179 C ILE A 14 -1.530 -7.431 -2.339 1.00 0.00 C ATOM 180 O ILE A 14 -0.773 -8.392 -2.182 1.00 0.00 O ATOM 181 CB ILE A 14 -3.965 -7.864 -2.767 1.00 0.00 C ATOM 182 CG1 ILE A 14 -5.379 -7.824 -2.172 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.645 -9.260 -3.289 1.00 0.00 C ATOM 184 CD1 ILE A 14 -5.560 -8.713 -0.957 1.00 0.00 C ATOM 0 H ILE A 14 -3.890 -5.563 -1.764 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.955 -8.115 -0.880 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.921 -7.170 -3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.618 -6.797 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.094 -8.123 -2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.392 -9.553 -4.027 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.659 -9.258 -3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.655 -9.969 -2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.585 -8.630 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.354 -9.748 -1.230 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.871 -8.401 -0.172 1.00 0.00 H new ATOM 196 N SER A 15 -1.194 -6.358 -3.048 1.00 0.00 N ATOM 197 CA SER A 15 0.103 -6.246 -3.705 1.00 0.00 C ATOM 198 C SER A 15 1.250 -6.049 -2.707 1.00 0.00 C ATOM 199 O SER A 15 2.409 -5.930 -3.102 1.00 0.00 O ATOM 200 CB SER A 15 0.081 -5.103 -4.719 1.00 0.00 C ATOM 201 OG SER A 15 -0.311 -3.887 -4.110 1.00 0.00 O ATOM 0 H SER A 15 -1.804 -5.552 -3.182 1.00 0.00 H new ATOM 0 HA SER A 15 0.286 -7.188 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.070 -4.988 -5.163 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.606 -5.345 -5.529 1.00 0.00 H new ATOM 0 HG SER A 15 -1.166 -3.593 -4.488 1.00 0.00 H new ATOM 207 N SER A 16 0.937 -6.024 -1.417 1.00 0.00 N ATOM 208 CA SER A 16 1.963 -5.855 -0.394 1.00 0.00 C ATOM 209 C SER A 16 2.974 -6.999 -0.452 1.00 0.00 C ATOM 210 O SER A 16 4.165 -6.810 -0.215 1.00 0.00 O ATOM 211 CB SER A 16 1.328 -5.795 0.995 1.00 0.00 C ATOM 212 OG SER A 16 0.295 -4.828 1.041 1.00 0.00 O ATOM 0 H SER A 16 -0.012 -6.118 -1.056 1.00 0.00 H new ATOM 0 HA SER A 16 2.483 -4.916 -0.587 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.926 -6.774 1.257 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.090 -5.554 1.737 1.00 0.00 H new ATOM 0 HG SER A 16 -0.560 -5.271 1.223 1.00 0.00 H new ATOM 218 N ALA A 17 2.480 -8.188 -0.767 1.00 0.00 N ATOM 219 CA ALA A 17 3.315 -9.379 -0.848 1.00 0.00 C ATOM 220 C ALA A 17 4.375 -9.286 -1.942 1.00 0.00 C ATOM 221 O ALA A 17 5.435 -9.899 -1.835 1.00 0.00 O ATOM 222 CB ALA A 17 2.446 -10.609 -1.062 1.00 0.00 C ATOM 0 H ALA A 17 1.495 -8.354 -0.973 1.00 0.00 H new ATOM 0 HA ALA A 17 3.847 -9.462 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.078 -11.495 -1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.752 -10.714 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.885 -10.501 -1.990 1.00 0.00 H new ATOM 228 N ILE A 18 4.084 -8.551 -3.004 1.00 0.00 N ATOM 229 CA ILE A 18 5.021 -8.432 -4.111 1.00 0.00 C ATOM 230 C ILE A 18 5.954 -7.226 -3.980 1.00 0.00 C ATOM 231 O ILE A 18 6.718 -6.934 -4.901 1.00 0.00 O ATOM 232 CB ILE A 18 4.294 -8.369 -5.470 1.00 0.00 C ATOM 233 CG1 ILE A 18 3.443 -7.103 -5.577 1.00 0.00 C ATOM 234 CG2 ILE A 18 3.437 -9.612 -5.670 1.00 0.00 C ATOM 235 CD1 ILE A 18 2.794 -6.916 -6.929 1.00 0.00 C ATOM 0 H ILE A 18 3.214 -8.032 -3.123 1.00 0.00 H new ATOM 0 HA ILE A 18 5.631 -9.334 -4.069 1.00 0.00 H new ATOM 0 HB ILE A 18 5.046 -8.335 -6.259 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.666 -7.133 -4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.069 -6.237 -5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.930 -9.553 -6.633 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.071 -10.498 -5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.696 -9.675 -4.873 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.208 -5.997 -6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.565 -6.853 -7.697 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.141 -7.763 -7.139 1.00 0.00 H new ATOM 247 N GLY A 19 5.921 -6.533 -2.846 1.00 0.00 N ATOM 248 CA GLY A 19 6.816 -5.399 -2.681 1.00 0.00 C ATOM 249 C GLY A 19 6.194 -4.201 -1.988 1.00 0.00 C ATOM 250 O GLY A 19 6.909 -3.378 -1.415 1.00 0.00 O ATOM 0 H GLY A 19 5.307 -6.728 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.688 -5.720 -2.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.174 -5.089 -3.663 1.00 0.00 H new ATOM 254 N CYS A 20 4.879 -4.073 -2.062 1.00 0.00 N ATOM 255 CA CYS A 20 4.200 -2.938 -1.449 1.00 0.00 C ATOM 256 C CYS A 20 4.268 -2.991 0.075 1.00 0.00 C ATOM 257 O CYS A 20 4.184 -4.053 0.684 1.00 0.00 O ATOM 258 CB CYS A 20 2.748 -2.872 -1.903 1.00 0.00 C ATOM 259 SG CYS A 20 2.555 -2.733 -3.708 1.00 0.00 S ATOM 0 H CYS A 20 4.263 -4.734 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 20 4.719 -2.037 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.227 -3.765 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.266 -2.018 -1.427 1.00 0.00 H new ATOM 264 N SER A 21 4.417 -1.828 0.676 1.00 0.00 N ATOM 265 CA SER A 21 4.497 -1.701 2.119 1.00 0.00 C ATOM 266 C SER A 21 3.524 -0.632 2.602 1.00 0.00 C ATOM 267 O SER A 21 3.440 0.448 2.016 1.00 0.00 O ATOM 268 CB SER A 21 5.932 -1.357 2.526 1.00 0.00 C ATOM 269 OG SER A 21 6.500 -0.418 1.625 1.00 0.00 O ATOM 0 H SER A 21 4.486 -0.941 0.177 1.00 0.00 H new ATOM 0 HA SER A 21 4.222 -2.648 2.584 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.940 -0.949 3.537 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.537 -2.263 2.543 1.00 0.00 H new ATOM 0 HG SER A 21 7.416 -0.210 1.904 1.00 0.00 H new ATOM 275 N CYS A 22 2.776 -0.944 3.650 1.00 0.00 N ATOM 276 CA CYS A 22 1.793 -0.014 4.193 1.00 0.00 C ATOM 277 C CYS A 22 2.469 1.168 4.882 1.00 0.00 C ATOM 278 O CYS A 22 3.275 0.990 5.796 1.00 0.00 O ATOM 279 CB CYS A 22 0.875 -0.740 5.179 1.00 0.00 C ATOM 280 SG CYS A 22 -0.429 0.308 5.906 1.00 0.00 S ATOM 0 H CYS A 22 2.830 -1.835 4.143 1.00 0.00 H new ATOM 0 HA CYS A 22 1.200 0.373 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.406 -1.581 4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.482 -1.155 5.984 1.00 0.00 H new ATOM 285 N LYS A 23 2.129 2.372 4.443 1.00 0.00 N ATOM 286 CA LYS A 23 2.686 3.590 5.014 1.00 0.00 C ATOM 287 C LYS A 23 1.663 4.713 4.934 1.00 0.00 C ATOM 288 O LYS A 23 1.215 5.070 3.850 1.00 0.00 O ATOM 289 CB LYS A 23 3.955 4.013 4.268 1.00 0.00 C ATOM 290 CG LYS A 23 4.410 5.420 4.624 1.00 0.00 C ATOM 291 CD LYS A 23 5.261 6.033 3.526 1.00 0.00 C ATOM 292 CE LYS A 23 5.271 7.551 3.623 1.00 0.00 C ATOM 293 NZ LYS A 23 3.900 8.129 3.500 1.00 0.00 N ATOM 0 H LYS A 23 1.464 2.531 3.686 1.00 0.00 H new ATOM 0 HA LYS A 23 2.939 3.391 6.055 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.756 3.309 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.775 3.955 3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.538 6.050 4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.979 5.394 5.553 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.281 5.654 3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.876 5.730 2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.706 7.850 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.908 7.960 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.966 9.162 3.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.429 7.731 2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.348 7.897 4.350 1.00 0.00 H new ATOM 307 N SER A 24 1.302 5.275 6.082 1.00 0.00 N ATOM 308 CA SER A 24 0.334 6.361 6.126 1.00 0.00 C ATOM 309 C SER A 24 -0.961 5.932 5.434 1.00 0.00 C ATOM 310 O SER A 24 -1.488 6.655 4.591 1.00 0.00 O ATOM 311 CB SER A 24 0.916 7.598 5.444 1.00 0.00 C ATOM 312 OG SER A 24 2.227 7.883 5.919 1.00 0.00 O ATOM 0 H SER A 24 1.666 4.996 6.993 1.00 0.00 H new ATOM 0 HA SER A 24 0.111 6.604 7.165 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.944 7.442 4.366 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.267 8.455 5.625 1.00 0.00 H new ATOM 0 HG SER A 24 2.449 8.817 5.724 1.00 0.00 H new ATOM 318 N LYS A 25 -1.421 4.725 5.793 1.00 0.00 N ATOM 319 CA LYS A 25 -2.633 4.077 5.246 1.00 0.00 C ATOM 320 C LYS A 25 -2.578 3.906 3.730 1.00 0.00 C ATOM 321 O LYS A 25 -3.583 3.616 3.082 1.00 0.00 O ATOM 322 CB LYS A 25 -3.935 4.768 5.704 1.00 0.00 C ATOM 323 CG LYS A 25 -4.152 6.217 5.260 1.00 0.00 C ATOM 324 CD LYS A 25 -4.689 6.316 3.838 1.00 0.00 C ATOM 325 CE LYS A 25 -4.712 7.754 3.346 1.00 0.00 C ATOM 326 NZ LYS A 25 -5.579 8.621 4.190 1.00 0.00 N ATOM 0 H LYS A 25 -0.950 4.151 6.492 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.648 3.073 5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.776 4.175 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.967 4.740 6.793 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.849 6.703 5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.209 6.760 5.328 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.071 5.713 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.696 5.902 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.697 8.151 3.342 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.068 7.779 2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.633 9.571 3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.533 8.211 4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.177 8.687 5.147 1.00 0.00 H new ATOM 340 N VAL A 26 -1.391 4.044 3.187 1.00 0.00 N ATOM 341 CA VAL A 26 -1.160 3.878 1.757 1.00 0.00 C ATOM 342 C VAL A 26 0.020 2.943 1.524 1.00 0.00 C ATOM 343 O VAL A 26 1.082 3.122 2.099 1.00 0.00 O ATOM 344 CB VAL A 26 -0.845 5.220 1.054 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.703 5.022 -0.449 1.00 0.00 C ATOM 346 CG2 VAL A 26 -1.905 6.266 1.349 1.00 0.00 C ATOM 0 H VAL A 26 -0.552 4.275 3.719 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.078 3.466 1.338 1.00 0.00 H new ATOM 0 HB VAL A 26 0.103 5.582 1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.482 5.978 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.108 4.322 -0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.634 4.624 -0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.651 7.195 0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.874 5.912 0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.952 6.443 2.423 1.00 0.00 H new ATOM 356 N CYS A 27 -0.158 1.953 0.681 1.00 0.00 N ATOM 357 CA CYS A 27 0.921 1.025 0.386 1.00 0.00 C ATOM 358 C CYS A 27 1.841 1.593 -0.690 1.00 0.00 C ATOM 359 O CYS A 27 1.382 2.009 -1.751 1.00 0.00 O ATOM 360 CB CYS A 27 0.358 -0.321 -0.049 1.00 0.00 C ATOM 361 SG CYS A 27 -0.554 -1.175 1.272 1.00 0.00 S ATOM 0 H CYS A 27 -1.031 1.766 0.188 1.00 0.00 H new ATOM 0 HA CYS A 27 1.507 0.879 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.304 -0.172 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.176 -0.957 -0.388 1.00 0.00 H new ATOM 366 N TYR A 28 3.138 1.612 -0.408 1.00 0.00 N ATOM 367 CA TYR A 28 4.130 2.122 -1.335 1.00 0.00 C ATOM 368 C TYR A 28 5.037 0.998 -1.804 1.00 0.00 C ATOM 369 O TYR A 28 5.237 0.013 -1.100 1.00 0.00 O ATOM 370 CB TYR A 28 5.002 3.193 -0.686 1.00 0.00 C ATOM 371 CG TYR A 28 4.293 4.470 -0.281 1.00 0.00 C ATOM 372 CD1 TYR A 28 3.273 4.472 0.652 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.690 5.684 -0.809 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.670 5.645 1.052 1.00 0.00 C ATOM 375 CE2 TYR A 28 4.087 6.866 -0.425 1.00 0.00 C ATOM 376 CZ TYR A 28 3.080 6.840 0.512 1.00 0.00 C ATOM 377 OH TYR A 28 2.490 8.013 0.925 1.00 0.00 O ATOM 0 H TYR A 28 3.528 1.273 0.472 1.00 0.00 H new ATOM 0 HA TYR A 28 3.590 2.556 -2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.471 2.764 0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.804 3.450 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.942 3.536 1.076 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.488 5.709 -1.537 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.879 5.625 1.787 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.404 7.804 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 28 2.894 8.768 0.448 1.00 0.00 H new ATOM 387 N ARG A 29 5.601 1.165 -2.977 1.00 0.00 N ATOM 388 CA ARG A 29 6.513 0.191 -3.543 1.00 0.00 C ATOM 389 C ARG A 29 7.740 0.925 -4.048 1.00 0.00 C ATOM 390 O ARG A 29 7.689 1.594 -5.078 1.00 0.00 O ATOM 391 CB ARG A 29 5.840 -0.570 -4.683 1.00 0.00 C ATOM 392 CG ARG A 29 6.656 -1.728 -5.231 1.00 0.00 C ATOM 393 CD ARG A 29 5.984 -2.338 -6.451 1.00 0.00 C ATOM 394 NE ARG A 29 4.573 -2.644 -6.204 1.00 0.00 N ATOM 395 CZ ARG A 29 3.738 -3.127 -7.122 1.00 0.00 C ATOM 396 NH1 ARG A 29 4.173 -3.388 -8.352 1.00 0.00 N ATOM 397 NH2 ARG A 29 2.465 -3.350 -6.807 1.00 0.00 N ATOM 0 H ARG A 29 5.442 1.980 -3.569 1.00 0.00 H new ATOM 0 HA ARG A 29 6.801 -0.535 -2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.881 -0.951 -4.333 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.630 0.127 -5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.654 -1.381 -5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.778 -2.489 -4.460 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.064 -1.649 -7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.508 -3.250 -6.736 1.00 0.00 H new ATOM 0 HE ARG A 29 4.206 -2.476 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.149 -3.218 -8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.530 -3.758 -9.052 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.131 -3.151 -5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.823 -3.720 -7.508 1.00 0.00 H new ATOM 411 N ASN A 30 8.825 0.824 -3.290 1.00 0.00 N ATOM 412 CA ASN A 30 10.076 1.502 -3.622 1.00 0.00 C ATOM 413 C ASN A 30 9.849 3.015 -3.655 1.00 0.00 C ATOM 414 O ASN A 30 10.330 3.716 -4.541 1.00 0.00 O ATOM 415 CB ASN A 30 10.638 1.009 -4.965 1.00 0.00 C ATOM 416 CG ASN A 30 12.150 1.141 -5.055 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.716 2.204 -4.817 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.817 0.053 -5.409 1.00 0.00 N ATOM 0 H ASN A 30 8.865 0.274 -2.432 1.00 0.00 H new ATOM 0 HA ASN A 30 10.812 1.267 -2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.360 -0.035 -5.109 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.179 1.576 -5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.833 0.082 -5.491 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.314 -0.814 -5.599 1.00 0.00 H new