USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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= -0.151 (180deg=-0.151) USER MOD Single : A 7 SER OG : rot 13:sc= 0.55 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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+ 174:sc= 1.3 (180deg=1.24) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.65 K(o=-0.65,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.206 8.434 -0.685 1.00 0.00 N ATOM 2 CA GLY A 1 6.408 9.573 -1.113 1.00 0.00 C ATOM 3 C GLY A 1 5.791 9.420 -2.499 1.00 0.00 C ATOM 4 O GLY A 1 5.383 10.411 -3.102 1.00 0.00 O ATOM 0 H2 GLY A 1 7.589 8.616 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.610 9.736 -0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.034 10.465 -1.103 1.00 0.00 H new ATOM 8 N ILE A 2 5.694 8.191 -2.997 1.00 0.00 N ATOM 9 CA ILE A 2 5.100 7.936 -4.308 1.00 0.00 C ATOM 10 C ILE A 2 4.288 6.649 -4.258 1.00 0.00 C ATOM 11 O ILE A 2 4.565 5.772 -3.448 1.00 0.00 O ATOM 12 CB ILE A 2 6.155 7.833 -5.445 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.205 6.764 -5.128 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.818 9.183 -5.693 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.210 6.544 -6.239 1.00 0.00 C ATOM 0 H ILE A 2 6.019 7.354 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 2 4.461 8.789 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 2 5.636 7.535 -6.356 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.737 7.049 -4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.698 5.822 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.552 9.086 -6.493 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.061 9.912 -5.982 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.315 9.517 -4.782 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.920 5.773 -5.940 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.690 6.227 -7.143 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.745 7.473 -6.435 1.00 0.00 H new ATOM 27 N PRO A 3 3.255 6.518 -5.092 1.00 0.00 N ATOM 28 CA PRO A 3 2.415 5.324 -5.096 1.00 0.00 C ATOM 29 C PRO A 3 3.177 4.082 -5.540 1.00 0.00 C ATOM 30 O PRO A 3 4.028 4.149 -6.425 1.00 0.00 O ATOM 31 CB PRO A 3 1.305 5.659 -6.098 1.00 0.00 C ATOM 32 CG PRO A 3 1.871 6.738 -6.956 1.00 0.00 C ATOM 33 CD PRO A 3 2.813 7.516 -6.080 1.00 0.00 C ATOM 0 HA PRO A 3 2.043 5.090 -4.098 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.032 4.786 -6.691 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.401 5.993 -5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.394 6.319 -7.815 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.081 7.380 -7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.651 7.919 -6.648 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.315 8.361 -5.604 1.00 0.00 H new ATOM 41 N CYS A 4 2.869 2.950 -4.922 1.00 0.00 N ATOM 42 CA CYS A 4 3.540 1.703 -5.269 1.00 0.00 C ATOM 43 C CYS A 4 2.850 1.050 -6.460 1.00 0.00 C ATOM 44 O CYS A 4 3.507 0.552 -7.372 1.00 0.00 O ATOM 45 CB CYS A 4 3.547 0.743 -4.078 1.00 0.00 C ATOM 46 SG CYS A 4 4.429 1.388 -2.623 1.00 0.00 S ATOM 0 H CYS A 4 2.167 2.868 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 4 4.572 1.931 -5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.518 0.518 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.007 -0.197 -4.383 1.00 0.00 H new ATOM 51 N GLY A 5 1.527 1.066 -6.457 1.00 0.00 N ATOM 52 CA GLY A 5 0.785 0.487 -7.551 1.00 0.00 C ATOM 53 C GLY A 5 -0.361 -0.358 -7.067 1.00 0.00 C ATOM 54 O GLY A 5 -1.451 -0.331 -7.634 1.00 0.00 O ATOM 0 H GLY A 5 0.955 1.470 -5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.404 1.282 -8.192 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.453 -0.122 -8.160 1.00 0.00 H new ATOM 77 N SER A 7 -3.241 -1.688 -4.390 1.00 0.00 N ATOM 78 CA SER A 7 -4.206 -1.120 -3.481 1.00 0.00 C ATOM 79 C SER A 7 -4.083 -1.802 -2.129 1.00 0.00 C ATOM 80 O SER A 7 -3.331 -2.764 -1.970 1.00 0.00 O ATOM 81 CB SER A 7 -5.619 -1.296 -4.029 1.00 0.00 C ATOM 82 OG SER A 7 -5.617 -1.298 -5.446 1.00 0.00 O ATOM 0 HA SER A 7 -4.010 -0.054 -3.370 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.042 -2.231 -3.661 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.257 -0.492 -3.664 1.00 0.00 H new ATOM 0 HG SER A 7 -4.698 -1.399 -5.772 1.00 0.00 H new ATOM 88 N CYS A 8 -4.823 -1.301 -1.175 1.00 0.00 N ATOM 89 CA CYS A 8 -4.818 -1.843 0.171 1.00 0.00 C ATOM 90 C CYS A 8 -6.252 -1.846 0.694 1.00 0.00 C ATOM 91 O CYS A 8 -6.519 -1.670 1.882 1.00 0.00 O ATOM 92 CB CYS A 8 -3.878 -0.998 1.046 1.00 0.00 C ATOM 93 SG CYS A 8 -3.801 -1.482 2.802 1.00 0.00 S ATOM 0 H CYS A 8 -5.449 -0.506 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.449 -2.869 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.873 -1.052 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.193 0.044 0.987 1.00 0.00 H new ATOM 98 N VAL A 9 -7.182 -2.040 -0.233 1.00 0.00 N ATOM 99 CA VAL A 9 -8.600 -2.057 0.088 1.00 0.00 C ATOM 100 C VAL A 9 -8.993 -3.338 0.805 1.00 0.00 C ATOM 101 O VAL A 9 -9.586 -3.301 1.886 1.00 0.00 O ATOM 102 CB VAL A 9 -9.468 -1.904 -1.181 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.939 -1.765 -0.814 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.008 -0.713 -2.010 1.00 0.00 C ATOM 0 H VAL A 9 -6.975 -2.189 -1.221 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.779 -1.209 0.749 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.349 -2.805 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.532 -1.658 -1.722 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.264 -2.652 -0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.076 -0.885 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.633 -0.625 -2.898 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.091 0.197 -1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.970 -0.858 -2.310 1.00 0.00 H new ATOM 114 N TRP A 10 -8.665 -4.459 0.191 1.00 0.00 N ATOM 115 CA TRP A 10 -8.990 -5.766 0.745 1.00 0.00 C ATOM 116 C TRP A 10 -7.901 -6.248 1.693 1.00 0.00 C ATOM 117 O TRP A 10 -8.177 -6.630 2.828 1.00 0.00 O ATOM 118 CB TRP A 10 -9.179 -6.792 -0.379 1.00 0.00 C ATOM 119 CG TRP A 10 -10.388 -6.553 -1.239 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.824 -5.361 -1.744 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.311 -7.544 -1.704 1.00 0.00 C ATOM 122 NE1 TRP A 10 -11.961 -5.550 -2.487 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.281 -6.882 -2.478 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.412 -8.929 -1.538 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.338 -7.557 -3.086 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.461 -9.598 -2.141 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.412 -8.913 -2.906 1.00 0.00 C ATOM 0 H TRP A 10 -8.169 -4.493 -0.700 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.920 -5.665 1.305 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.291 -6.788 -1.012 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.252 -7.786 0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.343 -4.408 -1.582 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.483 -4.818 -2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.683 -9.466 -0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.072 -7.030 -3.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.548 -10.668 -2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.220 -9.464 -3.363 1.00 0.00 H new ATOM 138 N ILE A 11 -6.666 -6.239 1.215 1.00 0.00 N ATOM 139 CA ILE A 11 -5.539 -6.695 2.019 1.00 0.00 C ATOM 140 C ILE A 11 -4.463 -5.622 2.133 1.00 0.00 C ATOM 141 O ILE A 11 -4.159 -4.920 1.166 1.00 0.00 O ATOM 142 CB ILE A 11 -4.902 -8.001 1.466 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.288 -7.802 0.065 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.927 -9.127 1.447 1.00 0.00 C ATOM 145 CD1 ILE A 11 -5.296 -7.664 -1.062 1.00 0.00 C ATOM 0 H ILE A 11 -6.418 -5.922 0.278 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.946 -6.905 3.008 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.088 -8.274 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.661 -6.911 0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.635 -8.647 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.464 -10.034 1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.286 -9.309 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.766 -8.845 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.769 -7.528 -2.007 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.909 -8.564 -1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.935 -6.801 -0.875 1.00 0.00 H new ATOM 157 N PRO A 12 -3.878 -5.481 3.332 1.00 0.00 N ATOM 158 CA PRO A 12 -2.832 -4.498 3.597 1.00 0.00 C ATOM 159 C PRO A 12 -1.459 -4.968 3.116 1.00 0.00 C ATOM 160 O PRO A 12 -1.160 -6.164 3.121 1.00 0.00 O ATOM 161 CB PRO A 12 -2.852 -4.380 5.119 1.00 0.00 C ATOM 162 CG PRO A 12 -3.283 -5.726 5.592 1.00 0.00 C ATOM 163 CD PRO A 12 -4.204 -6.274 4.533 1.00 0.00 C ATOM 0 HA PRO A 12 -3.007 -3.557 3.076 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.869 -4.118 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.543 -3.604 5.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.423 -6.381 5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.794 -5.655 6.552 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.034 -7.338 4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.250 -6.159 4.815 1.00 0.00 H new ATOM 171 N CYS A 13 -0.619 -4.024 2.718 1.00 0.00 N ATOM 172 CA CYS A 13 0.721 -4.347 2.250 1.00 0.00 C ATOM 173 C CYS A 13 1.690 -4.427 3.418 1.00 0.00 C ATOM 174 O CYS A 13 2.691 -3.714 3.483 1.00 0.00 O ATOM 175 CB CYS A 13 1.191 -3.312 1.225 1.00 0.00 C ATOM 176 SG CYS A 13 0.498 -1.646 1.489 1.00 0.00 S ATOM 0 H CYS A 13 -0.841 -3.029 2.710 1.00 0.00 H new ATOM 0 HA CYS A 13 0.693 -5.323 1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.279 -3.252 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.919 -3.654 0.226 1.00 0.00 H new ATOM 181 N ILE A 14 1.370 -5.316 4.343 1.00 0.00 N ATOM 182 CA ILE A 14 2.185 -5.532 5.527 1.00 0.00 C ATOM 183 C ILE A 14 2.553 -7.012 5.635 1.00 0.00 C ATOM 184 O ILE A 14 3.523 -7.455 5.022 1.00 0.00 O ATOM 185 CB ILE A 14 1.465 -5.051 6.814 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.994 -3.602 6.647 1.00 0.00 C ATOM 187 CG2 ILE A 14 2.392 -5.167 8.020 1.00 0.00 C ATOM 188 CD1 ILE A 14 0.191 -3.081 7.821 1.00 0.00 C ATOM 0 H ILE A 14 0.540 -5.907 4.295 1.00 0.00 H new ATOM 0 HA ILE A 14 3.095 -4.941 5.427 1.00 0.00 H new ATOM 0 HB ILE A 14 0.596 -5.687 6.982 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.864 -2.962 6.501 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.389 -3.528 5.744 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.870 -4.825 8.914 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.692 -6.207 8.150 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.277 -4.552 7.859 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.107 -2.050 7.629 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.698 -3.697 7.955 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.800 -3.121 8.724 1.00 0.00 H new ATOM 200 N SER A 15 1.763 -7.765 6.393 1.00 0.00 N ATOM 201 CA SER A 15 1.974 -9.200 6.589 1.00 0.00 C ATOM 202 C SER A 15 1.612 -9.987 5.328 1.00 0.00 C ATOM 203 O SER A 15 0.787 -10.897 5.357 1.00 0.00 O ATOM 204 CB SER A 15 1.128 -9.681 7.762 1.00 0.00 C ATOM 205 OG SER A 15 1.258 -8.802 8.868 1.00 0.00 O ATOM 0 H SER A 15 0.953 -7.398 6.893 1.00 0.00 H new ATOM 0 HA SER A 15 3.030 -9.370 6.802 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.082 -9.743 7.461 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.436 -10.686 8.051 1.00 0.00 H new ATOM 0 HG SER A 15 0.706 -9.126 9.610 1.00 0.00 H new ATOM 211 N SER A 16 2.243 -9.604 4.237 1.00 0.00 N ATOM 212 CA SER A 16 2.036 -10.211 2.933 1.00 0.00 C ATOM 213 C SER A 16 2.947 -9.541 1.907 1.00 0.00 C ATOM 214 O SER A 16 3.338 -10.157 0.917 1.00 0.00 O ATOM 215 CB SER A 16 0.570 -10.079 2.498 1.00 0.00 C ATOM 216 OG SER A 16 0.344 -10.695 1.240 1.00 0.00 O ATOM 0 H SER A 16 2.928 -8.848 4.229 1.00 0.00 H new ATOM 0 HA SER A 16 2.279 -11.272 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.076 -10.534 3.249 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.299 -9.025 2.442 1.00 0.00 H new ATOM 0 HG SER A 16 -0.599 -10.595 0.992 1.00 0.00 H new ATOM 222 N ALA A 17 3.279 -8.269 2.151 1.00 0.00 N ATOM 223 CA ALA A 17 4.134 -7.506 1.249 1.00 0.00 C ATOM 224 C ALA A 17 4.634 -6.244 1.939 1.00 0.00 C ATOM 225 O ALA A 17 4.387 -5.130 1.478 1.00 0.00 O ATOM 226 CB ALA A 17 3.382 -7.150 -0.029 1.00 0.00 C ATOM 0 H ALA A 17 2.965 -7.749 2.970 1.00 0.00 H new ATOM 0 HA ALA A 17 4.993 -8.122 0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.036 -6.581 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.065 -8.064 -0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.506 -6.550 0.219 1.00 0.00 H new ATOM 232 N ILE A 18 5.319 -6.433 3.059 1.00 0.00 N ATOM 233 CA ILE A 18 5.848 -5.330 3.835 1.00 0.00 C ATOM 234 C ILE A 18 6.861 -4.537 3.021 1.00 0.00 C ATOM 235 O ILE A 18 7.912 -5.041 2.622 1.00 0.00 O ATOM 236 CB ILE A 18 6.477 -5.816 5.167 1.00 0.00 C ATOM 237 CG1 ILE A 18 7.135 -4.646 5.910 1.00 0.00 C ATOM 238 CG2 ILE A 18 7.479 -6.939 4.920 1.00 0.00 C ATOM 239 CD1 ILE A 18 7.705 -5.024 7.262 1.00 0.00 C ATOM 0 H ILE A 18 5.521 -7.353 3.450 1.00 0.00 H new ATOM 0 HA ILE A 18 5.013 -4.675 4.085 1.00 0.00 H new ATOM 0 HB ILE A 18 5.680 -6.214 5.795 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.934 -4.237 5.291 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.399 -3.853 6.045 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.905 -7.262 5.870 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.973 -7.780 4.445 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.275 -6.579 4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.153 -4.146 7.726 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.907 -5.404 7.900 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.465 -5.794 7.134 1.00 0.00 H new ATOM 251 N GLY A 19 6.514 -3.296 2.769 1.00 0.00 N ATOM 252 CA GLY A 19 7.363 -2.421 1.994 1.00 0.00 C ATOM 253 C GLY A 19 6.701 -1.086 1.746 1.00 0.00 C ATOM 254 O GLY A 19 7.356 -0.042 1.754 1.00 0.00 O ATOM 0 H GLY A 19 5.646 -2.868 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.306 -2.269 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.601 -2.893 1.041 1.00 0.00 H new ATOM 258 N CYS A 20 5.399 -1.119 1.527 1.00 0.00 N ATOM 259 CA CYS A 20 4.642 0.088 1.283 1.00 0.00 C ATOM 260 C CYS A 20 3.711 0.382 2.447 1.00 0.00 C ATOM 261 O CYS A 20 3.270 -0.522 3.155 1.00 0.00 O ATOM 262 CB CYS A 20 3.833 -0.022 -0.005 1.00 0.00 C ATOM 263 SG CYS A 20 4.841 -0.255 -1.506 1.00 0.00 S ATOM 0 H CYS A 20 4.844 -1.975 1.514 1.00 0.00 H new ATOM 0 HA CYS A 20 5.353 0.907 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.139 -0.858 0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.232 0.880 -0.121 1.00 0.00 H new ATOM 268 N SER A 21 3.422 1.650 2.626 1.00 0.00 N ATOM 269 CA SER A 21 2.538 2.099 3.683 1.00 0.00 C ATOM 270 C SER A 21 1.106 2.170 3.171 1.00 0.00 C ATOM 271 O SER A 21 0.846 2.759 2.119 1.00 0.00 O ATOM 272 CB SER A 21 2.980 3.475 4.183 1.00 0.00 C ATOM 273 OG SER A 21 4.363 3.489 4.491 1.00 0.00 O ATOM 0 H SER A 21 3.792 2.402 2.044 1.00 0.00 H new ATOM 0 HA SER A 21 2.584 1.388 4.508 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.767 4.227 3.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.405 3.745 5.069 1.00 0.00 H new ATOM 0 HG SER A 21 4.619 4.381 4.806 1.00 0.00 H new ATOM 279 N CYS A 22 0.182 1.577 3.912 1.00 0.00 N ATOM 280 CA CYS A 22 -1.220 1.586 3.530 1.00 0.00 C ATOM 281 C CYS A 22 -1.844 2.935 3.879 1.00 0.00 C ATOM 282 O CYS A 22 -1.945 3.295 5.050 1.00 0.00 O ATOM 283 CB CYS A 22 -1.964 0.453 4.241 1.00 0.00 C ATOM 284 SG CYS A 22 -3.721 0.292 3.786 1.00 0.00 S ATOM 0 H CYS A 22 0.379 1.083 4.782 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.299 1.432 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.459 -0.488 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.894 0.610 5.317 1.00 0.00 H new ATOM 289 N LYS A 23 -2.249 3.681 2.858 1.00 0.00 N ATOM 290 CA LYS A 23 -2.855 4.991 3.056 1.00 0.00 C ATOM 291 C LYS A 23 -3.972 5.200 2.046 1.00 0.00 C ATOM 292 O LYS A 23 -3.778 4.992 0.850 1.00 0.00 O ATOM 293 CB LYS A 23 -1.806 6.102 2.918 1.00 0.00 C ATOM 294 CG LYS A 23 -0.741 6.074 4.003 1.00 0.00 C ATOM 295 CD LYS A 23 0.271 7.194 3.834 1.00 0.00 C ATOM 296 CE LYS A 23 1.314 7.164 4.940 1.00 0.00 C ATOM 297 NZ LYS A 23 2.307 8.266 4.803 1.00 0.00 N ATOM 0 H LYS A 23 -2.168 3.399 1.881 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.268 5.034 4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.323 6.015 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.309 7.069 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.216 6.159 4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.226 5.113 3.981 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.762 7.101 2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.242 8.156 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.818 7.241 5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.832 6.205 4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.999 8.208 5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.799 8.178 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.817 9.182 4.845 1.00 0.00 H new ATOM 311 N SER A 24 -5.141 5.592 2.540 1.00 0.00 N ATOM 312 CA SER A 24 -6.313 5.819 1.697 1.00 0.00 C ATOM 313 C SER A 24 -6.620 4.585 0.857 1.00 0.00 C ATOM 314 O SER A 24 -6.971 4.675 -0.318 1.00 0.00 O ATOM 315 CB SER A 24 -6.105 7.049 0.809 1.00 0.00 C ATOM 316 OG SER A 24 -5.761 8.185 1.589 1.00 0.00 O ATOM 0 H SER A 24 -5.305 5.761 3.532 1.00 0.00 H new ATOM 0 HA SER A 24 -7.171 6.007 2.343 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.317 6.849 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.015 7.253 0.244 1.00 0.00 H new ATOM 0 HG SER A 24 -5.631 8.958 1.001 1.00 0.00 H new ATOM 322 N LYS A 25 -6.477 3.435 1.503 1.00 0.00 N ATOM 323 CA LYS A 25 -6.721 2.131 0.886 1.00 0.00 C ATOM 324 C LYS A 25 -5.819 1.880 -0.329 1.00 0.00 C ATOM 325 O LYS A 25 -6.161 1.090 -1.213 1.00 0.00 O ATOM 326 CB LYS A 25 -8.198 1.979 0.503 1.00 0.00 C ATOM 327 CG LYS A 25 -9.101 1.650 1.685 1.00 0.00 C ATOM 328 CD LYS A 25 -8.643 0.375 2.371 1.00 0.00 C ATOM 329 CE LYS A 25 -9.644 -0.131 3.394 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.243 -1.463 3.934 1.00 0.00 N ATOM 0 H LYS A 25 -6.186 3.377 2.479 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.471 1.376 1.631 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.542 2.904 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.292 1.193 -0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.092 2.475 2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.129 1.536 1.343 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.475 -0.397 1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.687 0.555 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.725 0.585 4.211 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.630 -0.204 2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.890 -1.735 4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.288 -2.173 3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.272 -1.410 4.302 1.00 0.00 H new ATOM 344 N VAL A 26 -4.660 2.529 -0.351 1.00 0.00 N ATOM 345 CA VAL A 26 -3.691 2.368 -1.433 1.00 0.00 C ATOM 346 C VAL A 26 -2.288 2.321 -0.832 1.00 0.00 C ATOM 347 O VAL A 26 -2.019 2.991 0.163 1.00 0.00 O ATOM 348 CB VAL A 26 -3.764 3.525 -2.463 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.796 3.294 -3.615 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.181 3.698 -2.996 1.00 0.00 C ATOM 0 H VAL A 26 -4.365 3.180 0.377 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.925 1.443 -1.960 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.476 4.441 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.868 4.120 -4.322 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.778 3.235 -3.229 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.047 2.361 -4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.202 4.516 -3.716 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.501 2.777 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.855 3.924 -2.170 1.00 0.00 H new ATOM 360 N CYS A 27 -1.397 1.524 -1.403 1.00 0.00 N ATOM 361 CA CYS A 27 -0.051 1.431 -0.863 1.00 0.00 C ATOM 362 C CYS A 27 0.874 2.466 -1.484 1.00 0.00 C ATOM 363 O CYS A 27 0.886 2.671 -2.703 1.00 0.00 O ATOM 364 CB CYS A 27 0.517 0.035 -1.040 1.00 0.00 C ATOM 365 SG CYS A 27 -0.483 -1.263 -0.246 1.00 0.00 S ATOM 0 H CYS A 27 -1.576 0.944 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.118 1.640 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.600 -0.182 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.526 0.007 -0.629 1.00 0.00 H new ATOM 370 N TYR A 28 1.642 3.114 -0.624 1.00 0.00 N ATOM 371 CA TYR A 28 2.584 4.152 -1.032 1.00 0.00 C ATOM 372 C TYR A 28 3.961 3.924 -0.449 1.00 0.00 C ATOM 373 O TYR A 28 4.105 3.311 0.607 1.00 0.00 O ATOM 374 CB TYR A 28 2.095 5.526 -0.599 1.00 0.00 C ATOM 375 CG TYR A 28 1.260 6.223 -1.632 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.103 5.652 -2.126 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.650 7.455 -2.122 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.648 6.292 -3.083 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.910 8.104 -3.079 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.243 7.520 -3.560 1.00 0.00 C ATOM 381 OH TYR A 28 -0.988 8.163 -4.522 1.00 0.00 O ATOM 0 H TYR A 28 1.632 2.937 0.380 1.00 0.00 H new ATOM 0 HA TYR A 28 2.648 4.105 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.513 5.423 0.317 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.956 6.150 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.216 4.689 -1.755 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.552 7.915 -1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.551 5.835 -3.459 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.229 9.066 -3.453 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.564 9.018 -4.747 1.00 0.00 H new ATOM 391 N ARG A 29 4.971 4.424 -1.138 1.00 0.00 N ATOM 392 CA ARG A 29 6.340 4.276 -0.692 1.00 0.00 C ATOM 393 C ARG A 29 7.191 5.416 -1.194 1.00 0.00 C ATOM 394 O ARG A 29 7.004 5.895 -2.299 1.00 0.00 O ATOM 395 CB ARG A 29 6.896 2.964 -1.187 1.00 0.00 C ATOM 396 CG ARG A 29 8.272 2.619 -0.641 1.00 0.00 C ATOM 397 CD ARG A 29 8.777 1.293 -1.192 1.00 0.00 C ATOM 398 NE ARG A 29 10.204 1.089 -0.921 1.00 0.00 N ATOM 399 CZ ARG A 29 10.724 0.857 0.289 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.934 0.689 1.345 1.00 0.00 N ATOM 401 NH2 ARG A 29 12.043 0.763 0.434 1.00 0.00 N ATOM 0 H ARG A 29 4.865 4.938 -2.013 1.00 0.00 H new ATOM 0 HA ARG A 29 6.355 4.289 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.203 2.166 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.947 2.993 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.975 3.412 -0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.230 2.569 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.205 0.477 -0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.604 1.259 -2.268 1.00 0.00 H new ATOM 0 HE ARG A 29 10.846 1.127 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.921 0.737 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.341 0.513 2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.654 0.868 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.443 0.586 1.355 1.00 0.00 H new ATOM 415 N ASN A 30 8.129 5.820 -0.366 1.00 0.00 N ATOM 416 CA ASN A 30 9.062 6.910 -0.681 1.00 0.00 C ATOM 417 C ASN A 30 8.347 8.123 -1.269 1.00 0.00 C ATOM 418 O ASN A 30 8.829 8.758 -2.205 1.00 0.00 O ATOM 419 CB ASN A 30 10.170 6.434 -1.630 1.00 0.00 C ATOM 420 CG ASN A 30 11.218 5.587 -0.933 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.917 4.530 -0.376 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.459 6.045 -0.959 1.00 0.00 N ATOM 0 H ASN A 30 8.277 5.406 0.555 1.00 0.00 H new ATOM 0 HA ASN A 30 9.517 7.217 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.725 5.858 -2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.652 7.301 -2.082 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.207 5.518 -0.507 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.668 6.925 -1.431 1.00 0.00 H new