USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 GLY N :NH3+ 180:sc= -0.202 (180deg=-0.202) USER MOD Single : A 7 SER OG : rot 25:sc= 0.484 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0193 USER MOD Single : A 16 SER OG : rot -14:sc= 0.669 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.16 K(o=-1.2,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.062 8.394 -0.695 1.00 0.00 N ATOM 2 CA GLY A 1 6.302 9.487 -1.283 1.00 0.00 C ATOM 3 C GLY A 1 5.765 9.199 -2.681 1.00 0.00 C ATOM 4 O GLY A 1 5.375 10.123 -3.390 1.00 0.00 O ATOM 0 H2 GLY A 1 7.391 8.670 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.465 9.725 -0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.936 10.373 -1.326 1.00 0.00 H new ATOM 8 N ILE A 2 5.717 7.929 -3.073 1.00 0.00 N ATOM 9 CA ILE A 2 5.201 7.550 -4.388 1.00 0.00 C ATOM 10 C ILE A 2 4.361 6.284 -4.263 1.00 0.00 C ATOM 11 O ILE A 2 4.604 5.457 -3.391 1.00 0.00 O ATOM 12 CB ILE A 2 6.321 7.325 -5.439 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.331 6.281 -4.954 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.021 8.639 -5.770 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.395 5.938 -5.977 1.00 0.00 C ATOM 0 H ILE A 2 6.028 7.144 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 2 4.593 8.383 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 2 5.856 6.945 -6.349 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.815 6.650 -4.050 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.796 5.371 -4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.802 8.459 -6.508 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.296 9.346 -6.174 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.466 9.053 -4.865 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.073 5.193 -5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.922 5.538 -6.874 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.957 6.836 -6.233 1.00 0.00 H new ATOM 27 N PRO A 3 3.339 6.119 -5.107 1.00 0.00 N ATOM 28 CA PRO A 3 2.469 4.947 -5.047 1.00 0.00 C ATOM 29 C PRO A 3 3.203 3.655 -5.385 1.00 0.00 C ATOM 30 O PRO A 3 4.081 3.634 -6.245 1.00 0.00 O ATOM 31 CB PRO A 3 1.387 5.240 -6.092 1.00 0.00 C ATOM 32 CG PRO A 3 1.996 6.245 -7.009 1.00 0.00 C ATOM 33 CD PRO A 3 2.939 7.060 -6.167 1.00 0.00 C ATOM 0 HA PRO A 3 2.074 4.792 -4.043 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.104 4.336 -6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.483 5.630 -5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.526 5.756 -7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.230 6.877 -7.459 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.797 7.406 -6.743 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.452 7.945 -5.758 1.00 0.00 H new ATOM 41 N CYS A 4 2.845 2.577 -4.699 1.00 0.00 N ATOM 42 CA CYS A 4 3.489 1.285 -4.934 1.00 0.00 C ATOM 43 C CYS A 4 2.814 0.525 -6.077 1.00 0.00 C ATOM 44 O CYS A 4 3.166 -0.616 -6.366 1.00 0.00 O ATOM 45 CB CYS A 4 3.475 0.437 -3.661 1.00 0.00 C ATOM 46 SG CYS A 4 4.426 1.164 -2.287 1.00 0.00 S ATOM 0 H CYS A 4 2.120 2.568 -3.982 1.00 0.00 H new ATOM 0 HA CYS A 4 4.523 1.480 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.443 0.294 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.878 -0.550 -3.888 1.00 0.00 H new ATOM 51 N GLY A 5 1.862 1.179 -6.736 1.00 0.00 N ATOM 52 CA GLY A 5 1.171 0.570 -7.855 1.00 0.00 C ATOM 53 C GLY A 5 0.242 -0.543 -7.430 1.00 0.00 C ATOM 54 O GLY A 5 0.126 -1.560 -8.111 1.00 0.00 O ATOM 0 H GLY A 5 1.556 2.126 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.599 1.333 -8.383 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.904 0.177 -8.559 1.00 0.00 H new ATOM 77 N SER A 7 -3.442 -1.310 -4.614 1.00 0.00 N ATOM 78 CA SER A 7 -4.427 -0.847 -3.657 1.00 0.00 C ATOM 79 C SER A 7 -4.242 -1.550 -2.320 1.00 0.00 C ATOM 80 O SER A 7 -3.414 -2.446 -2.179 1.00 0.00 O ATOM 81 CB SER A 7 -5.837 -1.098 -4.182 1.00 0.00 C ATOM 82 OG SER A 7 -5.887 -0.939 -5.590 1.00 0.00 O ATOM 0 HA SER A 7 -4.287 0.225 -3.514 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.155 -2.105 -3.914 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.534 -0.407 -3.709 1.00 0.00 H new ATOM 0 HG SER A 7 -4.996 -1.090 -5.968 1.00 0.00 H new ATOM 88 N CYS A 8 -5.026 -1.126 -1.358 1.00 0.00 N ATOM 89 CA CYS A 8 -4.995 -1.675 -0.014 1.00 0.00 C ATOM 90 C CYS A 8 -6.389 -1.545 0.599 1.00 0.00 C ATOM 91 O CYS A 8 -6.571 -1.033 1.700 1.00 0.00 O ATOM 92 CB CYS A 8 -3.933 -0.943 0.821 1.00 0.00 C ATOM 93 SG CYS A 8 -3.784 -1.510 2.552 1.00 0.00 S ATOM 0 H CYS A 8 -5.713 -0.382 -1.483 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.723 -2.730 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.966 -1.058 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.164 0.122 0.822 1.00 0.00 H new ATOM 98 N VAL A 9 -7.381 -1.992 -0.160 1.00 0.00 N ATOM 99 CA VAL A 9 -8.772 -1.924 0.270 1.00 0.00 C ATOM 100 C VAL A 9 -9.063 -3.009 1.300 1.00 0.00 C ATOM 101 O VAL A 9 -9.832 -2.804 2.239 1.00 0.00 O ATOM 102 CB VAL A 9 -9.740 -2.072 -0.927 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.176 -1.800 -0.503 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.333 -1.143 -2.063 1.00 0.00 C ATOM 0 H VAL A 9 -7.247 -2.408 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.930 -0.944 0.721 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.681 -3.100 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.836 -1.911 -1.363 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.467 -2.509 0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.254 -0.785 -0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.026 -1.262 -2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.357 -0.110 -1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.324 -1.391 -2.392 1.00 0.00 H new ATOM 114 N TRP A 10 -8.424 -4.154 1.114 1.00 0.00 N ATOM 115 CA TRP A 10 -8.575 -5.293 2.017 1.00 0.00 C ATOM 116 C TRP A 10 -7.212 -5.904 2.314 1.00 0.00 C ATOM 117 O TRP A 10 -6.862 -6.140 3.468 1.00 0.00 O ATOM 118 CB TRP A 10 -9.488 -6.372 1.415 1.00 0.00 C ATOM 119 CG TRP A 10 -10.948 -6.030 1.420 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.582 -5.101 0.647 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.958 -6.618 2.249 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.925 -5.078 0.940 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.179 -6.000 1.922 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.948 -7.610 3.236 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.377 -6.340 2.546 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.139 -7.946 3.853 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.338 -7.314 3.507 1.00 0.00 C ATOM 0 H TRP A 10 -7.787 -4.323 0.336 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.031 -4.927 2.937 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.176 -6.561 0.388 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.344 -7.300 1.968 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.099 -4.475 -0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.619 -4.474 0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.028 -8.104 3.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.304 -5.853 2.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.144 -8.710 4.616 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.251 -7.600 4.008 1.00 0.00 H new ATOM 138 N ILE A 11 -6.449 -6.158 1.257 1.00 0.00 N ATOM 139 CA ILE A 11 -5.125 -6.741 1.392 1.00 0.00 C ATOM 140 C ILE A 11 -4.114 -5.684 1.847 1.00 0.00 C ATOM 141 O ILE A 11 -3.928 -4.661 1.186 1.00 0.00 O ATOM 142 CB ILE A 11 -4.663 -7.395 0.060 1.00 0.00 C ATOM 143 CG1 ILE A 11 -3.233 -7.939 0.172 1.00 0.00 C ATOM 144 CG2 ILE A 11 -4.771 -6.417 -1.103 1.00 0.00 C ATOM 145 CD1 ILE A 11 -3.110 -9.155 1.068 1.00 0.00 C ATOM 0 H ILE A 11 -6.729 -5.967 0.295 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.179 -7.521 2.152 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.331 -8.234 -0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.873 -8.195 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.583 -7.151 0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.441 -6.904 -2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.807 -6.098 -1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.143 -5.548 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.071 -9.482 1.097 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.439 -8.899 2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.732 -9.960 0.677 1.00 0.00 H new ATOM 157 N PRO A 12 -3.465 -5.912 3.000 1.00 0.00 N ATOM 158 CA PRO A 12 -2.481 -4.980 3.553 1.00 0.00 C ATOM 159 C PRO A 12 -1.232 -4.886 2.689 1.00 0.00 C ATOM 160 O PRO A 12 -0.911 -5.803 1.929 1.00 0.00 O ATOM 161 CB PRO A 12 -2.129 -5.576 4.923 1.00 0.00 C ATOM 162 CG PRO A 12 -3.203 -6.567 5.206 1.00 0.00 C ATOM 163 CD PRO A 12 -3.649 -7.081 3.869 1.00 0.00 C ATOM 0 HA PRO A 12 -2.879 -3.967 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.149 -6.052 4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.094 -4.803 5.691 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.831 -7.378 5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.031 -6.104 5.743 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.049 -7.929 3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.687 -7.413 3.888 1.00 0.00 H new ATOM 171 N CYS A 13 -0.521 -3.781 2.821 1.00 0.00 N ATOM 172 CA CYS A 13 0.696 -3.562 2.053 1.00 0.00 C ATOM 173 C CYS A 13 1.882 -4.194 2.758 1.00 0.00 C ATOM 174 O CYS A 13 2.814 -3.514 3.176 1.00 0.00 O ATOM 175 CB CYS A 13 0.946 -2.063 1.868 1.00 0.00 C ATOM 176 SG CYS A 13 -0.507 -1.129 1.299 1.00 0.00 S ATOM 0 H CYS A 13 -0.764 -3.019 3.453 1.00 0.00 H new ATOM 0 HA CYS A 13 0.574 -4.025 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.286 -1.643 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.755 -1.927 1.150 1.00 0.00 H new ATOM 181 N ILE A 14 1.831 -5.509 2.893 1.00 0.00 N ATOM 182 CA ILE A 14 2.895 -6.248 3.553 1.00 0.00 C ATOM 183 C ILE A 14 3.282 -7.475 2.743 1.00 0.00 C ATOM 184 O ILE A 14 4.320 -7.497 2.085 1.00 0.00 O ATOM 185 CB ILE A 14 2.488 -6.691 4.980 1.00 0.00 C ATOM 186 CG1 ILE A 14 2.026 -5.488 5.811 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.654 -7.393 5.669 1.00 0.00 C ATOM 188 CD1 ILE A 14 1.503 -5.858 7.183 1.00 0.00 C ATOM 0 H ILE A 14 1.063 -6.088 2.554 1.00 0.00 H new ATOM 0 HA ILE A 14 3.748 -5.574 3.628 1.00 0.00 H new ATOM 0 HB ILE A 14 1.656 -7.391 4.897 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.860 -4.795 5.925 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.245 -4.959 5.265 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.354 -7.699 6.671 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.942 -8.272 5.092 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.501 -6.710 5.737 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.195 -4.955 7.711 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.648 -6.526 7.079 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.288 -6.359 7.749 1.00 0.00 H new ATOM 200 N SER A 15 2.433 -8.487 2.801 1.00 0.00 N ATOM 201 CA SER A 15 2.644 -9.761 2.105 1.00 0.00 C ATOM 202 C SER A 15 2.747 -9.618 0.580 1.00 0.00 C ATOM 203 O SER A 15 2.844 -10.615 -0.135 1.00 0.00 O ATOM 204 CB SER A 15 1.497 -10.708 2.453 1.00 0.00 C ATOM 205 OG SER A 15 1.202 -10.647 3.840 1.00 0.00 O ATOM 0 H SER A 15 1.566 -8.454 3.337 1.00 0.00 H new ATOM 0 HA SER A 15 3.602 -10.157 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.611 -10.443 1.875 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.764 -11.728 2.177 1.00 0.00 H new ATOM 0 HG SER A 15 0.464 -11.258 4.045 1.00 0.00 H new ATOM 211 N SER A 16 2.744 -8.389 0.090 1.00 0.00 N ATOM 212 CA SER A 16 2.851 -8.128 -1.341 1.00 0.00 C ATOM 213 C SER A 16 3.340 -6.704 -1.583 1.00 0.00 C ATOM 214 O SER A 16 3.183 -6.163 -2.676 1.00 0.00 O ATOM 215 CB SER A 16 1.491 -8.329 -2.025 1.00 0.00 C ATOM 216 OG SER A 16 0.992 -9.641 -1.816 1.00 0.00 O ATOM 0 H SER A 16 2.668 -7.550 0.665 1.00 0.00 H new ATOM 0 HA SER A 16 3.569 -8.830 -1.765 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.777 -7.601 -1.639 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.589 -8.142 -3.094 1.00 0.00 H new ATOM 0 HG SER A 16 1.709 -10.213 -1.471 1.00 0.00 H new ATOM 222 N ALA A 17 3.943 -6.103 -0.557 1.00 0.00 N ATOM 223 CA ALA A 17 4.447 -4.741 -0.662 1.00 0.00 C ATOM 224 C ALA A 17 5.310 -4.392 0.539 1.00 0.00 C ATOM 225 O ALA A 17 5.072 -3.391 1.213 1.00 0.00 O ATOM 226 CB ALA A 17 3.297 -3.752 -0.782 1.00 0.00 C ATOM 0 H ALA A 17 4.092 -6.540 0.353 1.00 0.00 H new ATOM 0 HA ALA A 17 5.060 -4.677 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.694 -2.740 -0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.711 -3.981 -1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.660 -3.826 0.100 1.00 0.00 H new ATOM 232 N ILE A 18 6.305 -5.225 0.802 1.00 0.00 N ATOM 233 CA ILE A 18 7.205 -5.019 1.920 1.00 0.00 C ATOM 234 C ILE A 18 7.866 -3.645 1.838 1.00 0.00 C ATOM 235 O ILE A 18 8.605 -3.330 0.901 1.00 0.00 O ATOM 236 CB ILE A 18 8.279 -6.134 2.002 1.00 0.00 C ATOM 237 CG1 ILE A 18 9.287 -5.832 3.118 1.00 0.00 C ATOM 238 CG2 ILE A 18 8.985 -6.316 0.662 1.00 0.00 C ATOM 239 CD1 ILE A 18 10.318 -6.922 3.322 1.00 0.00 C ATOM 0 H ILE A 18 6.509 -6.057 0.249 1.00 0.00 H new ATOM 0 HA ILE A 18 6.609 -5.065 2.831 1.00 0.00 H new ATOM 0 HB ILE A 18 7.777 -7.071 2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.800 -4.898 2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.746 -5.677 4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.733 -7.104 0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.255 -6.591 -0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.472 -5.383 0.378 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.995 -6.636 4.127 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.816 -7.853 3.583 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.886 -7.062 2.402 1.00 0.00 H new ATOM 251 N GLY A 19 7.560 -2.825 2.823 1.00 0.00 N ATOM 252 CA GLY A 19 8.098 -1.483 2.875 1.00 0.00 C ATOM 253 C GLY A 19 7.053 -0.428 2.573 1.00 0.00 C ATOM 254 O GLY A 19 7.199 0.727 2.970 1.00 0.00 O ATOM 0 H GLY A 19 6.942 -3.065 3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.518 -1.301 3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.916 -1.395 2.160 1.00 0.00 H new ATOM 258 N CYS A 20 5.998 -0.816 1.869 1.00 0.00 N ATOM 259 CA CYS A 20 4.940 0.109 1.526 1.00 0.00 C ATOM 260 C CYS A 20 4.002 0.322 2.697 1.00 0.00 C ATOM 261 O CYS A 20 3.796 -0.562 3.528 1.00 0.00 O ATOM 262 CB CYS A 20 4.145 -0.368 0.315 1.00 0.00 C ATOM 263 SG CYS A 20 5.103 -0.435 -1.235 1.00 0.00 S ATOM 0 H CYS A 20 5.857 -1.767 1.527 1.00 0.00 H new ATOM 0 HA CYS A 20 5.417 1.056 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.747 -1.361 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.291 0.294 0.172 1.00 0.00 H new ATOM 268 N SER A 21 3.437 1.501 2.738 1.00 0.00 N ATOM 269 CA SER A 21 2.503 1.882 3.780 1.00 0.00 C ATOM 270 C SER A 21 1.093 1.970 3.211 1.00 0.00 C ATOM 271 O SER A 21 0.893 2.467 2.100 1.00 0.00 O ATOM 272 CB SER A 21 2.918 3.226 4.380 1.00 0.00 C ATOM 273 OG SER A 21 4.282 3.205 4.768 1.00 0.00 O ATOM 0 H SER A 21 3.609 2.232 2.048 1.00 0.00 H new ATOM 0 HA SER A 21 2.515 1.126 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.755 4.020 3.652 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.293 3.452 5.244 1.00 0.00 H new ATOM 0 HG SER A 21 4.528 4.074 5.148 1.00 0.00 H new ATOM 279 N CYS A 22 0.120 1.485 3.968 1.00 0.00 N ATOM 280 CA CYS A 22 -1.268 1.514 3.535 1.00 0.00 C ATOM 281 C CYS A 22 -1.890 2.859 3.889 1.00 0.00 C ATOM 282 O CYS A 22 -1.841 3.291 5.043 1.00 0.00 O ATOM 283 CB CYS A 22 -2.051 0.373 4.191 1.00 0.00 C ATOM 284 SG CYS A 22 -3.776 0.216 3.626 1.00 0.00 S ATOM 0 H CYS A 22 0.267 1.066 4.886 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.307 1.381 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.532 -0.565 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.048 0.521 5.271 1.00 0.00 H new ATOM 289 N LYS A 23 -2.460 3.525 2.898 1.00 0.00 N ATOM 290 CA LYS A 23 -3.076 4.824 3.107 1.00 0.00 C ATOM 291 C LYS A 23 -4.149 5.065 2.058 1.00 0.00 C ATOM 292 O LYS A 23 -3.912 4.859 0.877 1.00 0.00 O ATOM 293 CB LYS A 23 -2.013 5.926 3.033 1.00 0.00 C ATOM 294 CG LYS A 23 -2.525 7.311 3.398 1.00 0.00 C ATOM 295 CD LYS A 23 -2.918 7.394 4.865 1.00 0.00 C ATOM 296 CE LYS A 23 -3.373 8.795 5.242 1.00 0.00 C ATOM 297 NZ LYS A 23 -3.700 8.903 6.689 1.00 0.00 N ATOM 0 H LYS A 23 -2.509 3.185 1.937 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.537 4.843 4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.191 5.667 3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.606 5.956 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.755 8.052 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.385 7.557 2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.719 6.683 5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.070 7.106 5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.589 9.510 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.249 9.063 4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.006 9.873 6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.466 8.239 6.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.858 8.672 7.253 1.00 0.00 H new ATOM 311 N SER A 24 -5.323 5.496 2.505 1.00 0.00 N ATOM 312 CA SER A 24 -6.449 5.777 1.610 1.00 0.00 C ATOM 313 C SER A 24 -6.745 4.592 0.693 1.00 0.00 C ATOM 314 O SER A 24 -7.024 4.753 -0.494 1.00 0.00 O ATOM 315 CB SER A 24 -6.176 7.044 0.799 1.00 0.00 C ATOM 316 OG SER A 24 -5.861 8.135 1.654 1.00 0.00 O ATOM 0 H SER A 24 -5.525 5.661 3.491 1.00 0.00 H new ATOM 0 HA SER A 24 -7.336 5.941 2.222 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.351 6.868 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.050 7.290 0.196 1.00 0.00 H new ATOM 0 HG SER A 24 -5.688 8.934 1.114 1.00 0.00 H new ATOM 322 N LYS A 25 -6.687 3.409 1.286 1.00 0.00 N ATOM 323 CA LYS A 25 -6.947 2.147 0.593 1.00 0.00 C ATOM 324 C LYS A 25 -6.006 1.910 -0.593 1.00 0.00 C ATOM 325 O LYS A 25 -6.366 1.209 -1.540 1.00 0.00 O ATOM 326 CB LYS A 25 -8.405 2.071 0.135 1.00 0.00 C ATOM 327 CG LYS A 25 -9.395 1.990 1.284 1.00 0.00 C ATOM 328 CD LYS A 25 -10.820 1.819 0.787 1.00 0.00 C ATOM 329 CE LYS A 25 -11.795 1.679 1.943 1.00 0.00 C ATOM 330 NZ LYS A 25 -13.191 1.469 1.469 1.00 0.00 N ATOM 0 H LYS A 25 -6.456 3.292 2.273 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.753 1.354 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.634 2.948 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.532 1.199 -0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.133 1.154 1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.326 2.895 1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.099 2.677 0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.881 0.938 0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.495 0.841 2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.753 2.574 2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.826 1.378 2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.487 2.281 0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.237 0.601 0.898 1.00 0.00 H new ATOM 344 N VAL A 26 -4.796 2.455 -0.520 1.00 0.00 N ATOM 345 CA VAL A 26 -3.792 2.267 -1.566 1.00 0.00 C ATOM 346 C VAL A 26 -2.404 2.229 -0.936 1.00 0.00 C ATOM 347 O VAL A 26 -2.178 2.827 0.116 1.00 0.00 O ATOM 348 CB VAL A 26 -3.828 3.357 -2.673 1.00 0.00 C ATOM 349 CG1 VAL A 26 -5.059 3.209 -3.553 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.770 4.755 -2.079 1.00 0.00 C ATOM 0 H VAL A 26 -4.484 3.035 0.259 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.027 1.322 -2.055 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.943 3.214 -3.293 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.055 3.986 -4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.049 2.229 -4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.957 3.305 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.797 5.493 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.624 4.905 -1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.847 4.871 -1.511 1.00 0.00 H new ATOM 360 N CYS A 27 -1.482 1.506 -1.551 1.00 0.00 N ATOM 361 CA CYS A 27 -0.137 1.398 -1.006 1.00 0.00 C ATOM 362 C CYS A 27 0.766 2.497 -1.536 1.00 0.00 C ATOM 363 O CYS A 27 0.779 2.793 -2.735 1.00 0.00 O ATOM 364 CB CYS A 27 0.482 0.045 -1.312 1.00 0.00 C ATOM 365 SG CYS A 27 -0.490 -1.373 -0.713 1.00 0.00 S ATOM 0 H CYS A 27 -1.636 0.991 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.228 1.506 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.612 -0.047 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.476 0.004 -0.867 1.00 0.00 H new ATOM 370 N TYR A 28 1.529 3.078 -0.631 1.00 0.00 N ATOM 371 CA TYR A 28 2.462 4.145 -0.961 1.00 0.00 C ATOM 372 C TYR A 28 3.789 3.951 -0.266 1.00 0.00 C ATOM 373 O TYR A 28 3.853 3.411 0.837 1.00 0.00 O ATOM 374 CB TYR A 28 1.905 5.507 -0.577 1.00 0.00 C ATOM 375 CG TYR A 28 1.168 6.195 -1.690 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.023 5.695 -2.189 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.691 7.342 -2.256 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.674 6.325 -3.225 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.049 7.981 -3.287 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.135 7.469 -3.774 1.00 0.00 C ATOM 381 OH TYR A 28 -0.783 8.102 -4.810 1.00 0.00 O ATOM 0 H TYR A 28 1.522 2.825 0.357 1.00 0.00 H new ATOM 0 HA TYR A 28 2.610 4.106 -2.040 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.233 5.388 0.273 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.725 6.145 -0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.446 4.799 -1.760 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.621 7.743 -1.881 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.602 5.925 -3.606 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.469 8.880 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.272 8.893 -5.081 1.00 0.00 H new ATOM 391 N ARG A 29 4.846 4.386 -0.921 1.00 0.00 N ATOM 392 CA ARG A 29 6.180 4.263 -0.377 1.00 0.00 C ATOM 393 C ARG A 29 7.075 5.346 -0.922 1.00 0.00 C ATOM 394 O ARG A 29 6.974 5.715 -2.080 1.00 0.00 O ATOM 395 CB ARG A 29 6.739 2.907 -0.720 1.00 0.00 C ATOM 396 CG ARG A 29 8.049 2.567 -0.028 1.00 0.00 C ATOM 397 CD ARG A 29 8.442 1.120 -0.272 1.00 0.00 C ATOM 398 NE ARG A 29 8.474 0.789 -1.698 1.00 0.00 N ATOM 399 CZ ARG A 29 8.687 -0.437 -2.175 1.00 0.00 C ATOM 400 NH1 ARG A 29 8.881 -1.456 -1.341 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.696 -0.646 -3.488 1.00 0.00 N ATOM 0 H ARG A 29 4.804 4.831 -1.838 1.00 0.00 H new ATOM 0 HA ARG A 29 6.132 4.371 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.000 2.148 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.889 2.853 -1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.837 3.226 -0.392 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.954 2.745 1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.423 0.933 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.736 0.463 0.236 1.00 0.00 H new ATOM 0 HE ARG A 29 8.324 1.544 -2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.867 -1.300 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.044 -2.393 -1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.540 0.132 -4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.859 -1.584 -3.854 1.00 0.00 H new ATOM 415 N ASN A 30 7.952 5.827 -0.072 1.00 0.00 N ATOM 416 CA ASN A 30 8.911 6.884 -0.422 1.00 0.00 C ATOM 417 C ASN A 30 8.244 8.035 -1.166 1.00 0.00 C ATOM 418 O ASN A 30 8.792 8.583 -2.119 1.00 0.00 O ATOM 419 CB ASN A 30 10.076 6.322 -1.249 1.00 0.00 C ATOM 420 CG ASN A 30 11.010 5.447 -0.433 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.596 4.442 0.141 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.279 5.819 -0.381 1.00 0.00 N ATOM 0 H ASN A 30 8.032 5.503 0.892 1.00 0.00 H new ATOM 0 HA ASN A 30 9.305 7.277 0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.678 5.742 -2.082 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.643 7.148 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.952 5.265 0.149 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.584 6.660 -0.871 1.00 0.00 H new