USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -179:sc= 0 (180deg=-0.00218) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00175) USER MOD Single : A 8 ASN : amide:sc= -4.07! C(o=-4.1!,f=-5.8!) USER MOD Single : A 16 THR OG1 : rot 37:sc= 0.346 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -81:sc= 0.00159 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 96:sc= 0.0243 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.317 0.041 0.011 1.00 0.00 N ATOM 2 CA SER A 1 2.095 0.060 -1.222 1.00 0.00 C ATOM 3 C SER A 1 2.421 -1.358 -1.680 1.00 0.00 C ATOM 4 O SER A 1 3.589 -1.730 -1.800 1.00 0.00 O ATOM 5 CB SER A 1 3.388 0.853 -1.022 1.00 0.00 C ATOM 6 OG SER A 1 3.935 1.259 -2.265 1.00 0.00 O ATOM 0 H1 SER A 1 1.092 1.016 0.295 1.00 0.00 H new ATOM 0 H3 SER A 1 1.869 -0.420 0.763 1.00 0.00 H new ATOM 0 HA SER A 1 1.496 0.544 -1.993 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.189 1.729 -0.405 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.113 0.242 -0.484 1.00 0.00 H new ATOM 0 HG SER A 1 4.760 1.765 -2.110 1.00 0.00 H new ATOM 12 N TRP A 2 1.382 -2.145 -1.934 1.00 0.00 N ATOM 13 CA TRP A 2 1.557 -3.523 -2.380 1.00 0.00 C ATOM 14 C TRP A 2 2.606 -3.609 -3.483 1.00 0.00 C ATOM 15 O TRP A 2 2.650 -2.785 -4.396 1.00 0.00 O ATOM 16 CB TRP A 2 0.227 -4.092 -2.877 1.00 0.00 C ATOM 17 CG TRP A 2 0.337 -5.497 -3.387 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.024 -6.638 -2.728 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.843 -5.910 -4.661 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.227 -7.735 -3.517 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.758 -7.315 -4.707 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.357 -5.229 -5.768 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.170 -8.049 -5.816 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.766 -5.959 -6.868 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.670 -7.357 -6.886 1.00 0.00 C ATOM 0 H TRP A 2 0.409 -1.853 -1.839 1.00 0.00 H new ATOM 0 HA TRP A 2 1.902 -4.113 -1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.499 -4.064 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.159 -3.454 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.445 -6.673 -1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.047 -8.705 -3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.433 -4.152 -5.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.098 -9.126 -5.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.166 -5.443 -7.728 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.997 -7.899 -7.761 1.00 0.00 H new ATOM 36 N PRO A 3 3.472 -4.630 -3.398 1.00 0.00 N ATOM 37 CA PRO A 3 3.430 -5.617 -2.315 1.00 0.00 C ATOM 38 C PRO A 3 3.847 -5.024 -0.974 1.00 0.00 C ATOM 39 O PRO A 3 3.251 -5.324 0.061 1.00 0.00 O ATOM 40 CB PRO A 3 4.434 -6.681 -2.765 1.00 0.00 C ATOM 41 CG PRO A 3 5.376 -5.957 -3.664 1.00 0.00 C ATOM 42 CD PRO A 3 4.560 -4.899 -4.354 1.00 0.00 C ATOM 0 HA PRO A 3 2.423 -6.003 -2.154 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.956 -7.118 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.937 -7.498 -3.288 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.193 -5.511 -3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.825 -6.637 -4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.149 -4.004 -4.555 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.176 -5.249 -5.312 1.00 0.00 H new ATOM 50 N ILE A 4 4.874 -4.181 -0.999 1.00 0.00 N ATOM 51 CA ILE A 4 5.370 -3.545 0.215 1.00 0.00 C ATOM 52 C ILE A 4 4.222 -3.003 1.060 1.00 0.00 C ATOM 53 O ILE A 4 3.135 -2.732 0.549 1.00 0.00 O ATOM 54 CB ILE A 4 6.342 -2.395 -0.108 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.412 -2.865 -1.095 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.984 -1.869 1.167 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.114 -4.135 -0.666 1.00 0.00 C ATOM 0 H ILE A 4 5.379 -3.923 -1.847 1.00 0.00 H new ATOM 0 HA ILE A 4 5.902 -4.312 0.778 1.00 0.00 H new ATOM 0 HB ILE A 4 5.780 -1.583 -0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.950 -3.026 -2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.152 -2.075 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.668 -1.057 0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.209 -1.500 1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.535 -2.673 1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.859 -4.409 -1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.605 -3.973 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.384 -4.939 -0.569 1.00 0.00 H new ATOM 69 N CYS A 5 4.471 -2.845 2.355 1.00 0.00 N ATOM 70 CA CYS A 5 3.459 -2.334 3.272 1.00 0.00 C ATOM 71 C CYS A 5 3.927 -1.040 3.932 1.00 0.00 C ATOM 72 O CYS A 5 5.094 -0.904 4.299 1.00 0.00 O ATOM 73 CB CYS A 5 3.138 -3.378 4.344 1.00 0.00 C ATOM 74 SG CYS A 5 1.788 -4.516 3.892 1.00 0.00 S ATOM 0 H CYS A 5 5.365 -3.064 2.794 1.00 0.00 H new ATOM 0 HA CYS A 5 2.557 -2.123 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.036 -3.960 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.872 -2.865 5.268 1.00 0.00 H new ATOM 79 N LYS A 6 3.008 -0.092 4.079 1.00 0.00 N ATOM 80 CA LYS A 6 3.324 1.191 4.695 1.00 0.00 C ATOM 81 C LYS A 6 2.115 1.750 5.439 1.00 0.00 C ATOM 82 O LYS A 6 0.989 1.694 4.944 1.00 0.00 O ATOM 83 CB LYS A 6 3.787 2.190 3.632 1.00 0.00 C ATOM 84 CG LYS A 6 5.278 2.129 3.350 1.00 0.00 C ATOM 85 CD LYS A 6 5.566 1.460 2.016 1.00 0.00 C ATOM 86 CE LYS A 6 7.038 1.567 1.645 1.00 0.00 C ATOM 87 NZ LYS A 6 7.384 2.922 1.133 1.00 0.00 N ATOM 0 H LYS A 6 2.038 -0.188 3.780 1.00 0.00 H new ATOM 0 HA LYS A 6 4.129 1.033 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.243 2.002 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.528 3.198 3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.691 3.138 3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.778 1.581 4.148 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.277 0.410 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.959 1.922 1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.650 1.342 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.277 0.821 0.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.391 2.949 0.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.806 3.134 0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.196 3.630 1.871 1.00 0.00 H new ATOM 101 N ARG A 7 2.356 2.288 6.630 1.00 0.00 N ATOM 102 CA ARG A 7 1.287 2.856 7.442 1.00 0.00 C ATOM 103 C ARG A 7 0.845 4.208 6.889 1.00 0.00 C ATOM 104 O ARG A 7 -0.217 4.323 6.278 1.00 0.00 O ATOM 105 CB ARG A 7 1.747 3.012 8.893 1.00 0.00 C ATOM 106 CG ARG A 7 0.790 3.823 9.751 1.00 0.00 C ATOM 107 CD ARG A 7 0.426 3.085 11.030 1.00 0.00 C ATOM 108 NE ARG A 7 0.375 3.979 12.183 1.00 0.00 N ATOM 109 CZ ARG A 7 -0.592 4.868 12.382 1.00 0.00 C ATOM 110 NH1 ARG A 7 -1.584 4.979 11.509 1.00 0.00 N ATOM 111 NH2 ARG A 7 -0.569 5.647 13.456 1.00 0.00 N ATOM 0 H ARG A 7 3.282 2.342 7.054 1.00 0.00 H new ATOM 0 HA ARG A 7 0.438 2.174 7.409 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.869 2.023 9.335 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.727 3.490 8.905 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.246 4.781 10.000 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.115 4.038 9.184 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.542 2.599 10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.157 2.297 11.214 1.00 0.00 H new ATOM 0 HE ARG A 7 1.123 3.918 12.874 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.606 4.381 10.683 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.325 5.662 11.664 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.192 5.564 14.130 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.312 6.329 13.607 1.00 0.00 H new ATOM 125 N ASN A 8 1.667 5.229 7.110 1.00 0.00 N ATOM 126 CA ASN A 8 1.360 6.574 6.635 1.00 0.00 C ATOM 127 C ASN A 8 2.240 6.944 5.445 1.00 0.00 C ATOM 128 O ASN A 8 2.498 8.120 5.192 1.00 0.00 O ATOM 129 CB ASN A 8 1.551 7.591 7.761 1.00 0.00 C ATOM 130 CG ASN A 8 2.954 7.560 8.336 1.00 0.00 C ATOM 131 OD1 ASN A 8 3.773 8.434 8.052 1.00 0.00 O ATOM 132 ND2 ASN A 8 3.237 6.549 9.150 1.00 0.00 N ATOM 0 H ASN A 8 2.550 5.151 7.615 1.00 0.00 H new ATOM 0 HA ASN A 8 0.319 6.590 6.313 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.338 8.591 7.384 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.831 7.390 8.555 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.165 6.475 9.568 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.527 5.847 9.357 1.00 0.00 H new ATOM 139 N GLY A 9 2.698 5.931 4.716 1.00 0.00 N ATOM 140 CA GLY A 9 3.543 6.170 3.561 1.00 0.00 C ATOM 141 C GLY A 9 5.017 6.017 3.880 1.00 0.00 C ATOM 142 O GLY A 9 5.867 6.635 3.237 1.00 0.00 O ATOM 0 H GLY A 9 2.499 4.949 4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.272 5.475 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.359 7.175 3.182 1.00 0.00 H new ATOM 146 N LEU A 10 5.323 5.192 4.875 1.00 0.00 N ATOM 147 CA LEU A 10 6.705 4.960 5.280 1.00 0.00 C ATOM 148 C LEU A 10 6.926 3.497 5.650 1.00 0.00 C ATOM 149 O LEU A 10 6.008 2.792 6.070 1.00 0.00 O ATOM 150 CB LEU A 10 7.068 5.858 6.464 1.00 0.00 C ATOM 151 CG LEU A 10 6.846 7.357 6.262 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.604 8.045 7.597 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.034 7.981 5.546 1.00 0.00 C ATOM 0 H LEU A 10 4.632 4.672 5.417 1.00 0.00 H new ATOM 0 HA LEU A 10 7.351 5.203 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.486 5.538 7.329 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.118 5.696 6.709 1.00 0.00 H new ATOM 0 HG LEU A 10 5.961 7.493 5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.448 9.111 7.434 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.721 7.618 8.072 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.470 7.900 8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.858 9.048 5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.935 7.834 6.141 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.161 7.508 4.572 1.00 0.00 H new ATOM 165 N PRO A 11 8.173 3.028 5.494 1.00 0.00 N ATOM 166 CA PRO A 11 8.544 1.646 5.809 1.00 0.00 C ATOM 167 C PRO A 11 8.522 1.367 7.308 1.00 0.00 C ATOM 168 O PRO A 11 9.569 1.217 7.938 1.00 0.00 O ATOM 169 CB PRO A 11 9.970 1.529 5.265 1.00 0.00 C ATOM 170 CG PRO A 11 10.496 2.923 5.278 1.00 0.00 C ATOM 171 CD PRO A 11 9.317 3.813 4.999 1.00 0.00 C ATOM 0 HA PRO A 11 7.847 0.928 5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.578 0.871 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.977 1.113 4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.945 3.161 6.242 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.271 3.055 4.523 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.403 4.768 5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.223 4.034 3.936 1.00 0.00 H new ATOM 179 N VAL A 12 7.321 1.297 7.875 1.00 0.00 N ATOM 180 CA VAL A 12 7.163 1.034 9.300 1.00 0.00 C ATOM 181 C VAL A 12 6.580 -0.354 9.541 1.00 0.00 C ATOM 182 O VAL A 12 6.760 -0.938 10.610 1.00 0.00 O ATOM 183 CB VAL A 12 6.253 2.083 9.967 1.00 0.00 C ATOM 184 CG1 VAL A 12 6.788 3.486 9.724 1.00 0.00 C ATOM 185 CG2 VAL A 12 4.826 1.952 9.456 1.00 0.00 C ATOM 0 H VAL A 12 6.444 1.419 7.369 1.00 0.00 H new ATOM 0 HA VAL A 12 8.157 1.090 9.744 1.00 0.00 H new ATOM 0 HB VAL A 12 6.248 1.903 11.042 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.132 4.213 10.203 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.791 3.571 10.143 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.825 3.681 8.652 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.197 2.701 9.938 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.810 2.105 8.377 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.447 0.957 9.687 1.00 0.00 H new ATOM 195 N CYS A 13 5.882 -0.879 8.540 1.00 0.00 N ATOM 196 CA CYS A 13 5.272 -2.199 8.641 1.00 0.00 C ATOM 197 C CYS A 13 6.319 -3.296 8.473 1.00 0.00 C ATOM 198 O CYS A 13 6.209 -4.370 9.062 1.00 0.00 O ATOM 199 CB CYS A 13 4.175 -2.360 7.587 1.00 0.00 C ATOM 200 SG CYS A 13 3.090 -0.907 7.416 1.00 0.00 S ATOM 0 H CYS A 13 5.725 -0.410 7.648 1.00 0.00 H new ATOM 0 HA CYS A 13 4.829 -2.292 9.633 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.640 -2.569 6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.566 -3.227 7.842 1.00 0.00 H new ATOM 205 N GLY A 14 7.337 -3.016 7.665 1.00 0.00 N ATOM 206 CA GLY A 14 8.390 -3.988 7.433 1.00 0.00 C ATOM 207 C GLY A 14 7.848 -5.339 7.009 1.00 0.00 C ATOM 208 O GLY A 14 8.363 -6.378 7.422 1.00 0.00 O ATOM 0 H GLY A 14 7.451 -2.133 7.167 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.064 -3.612 6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.979 -4.105 8.343 1.00 0.00 H new ATOM 212 N GLU A 15 6.807 -5.325 6.184 1.00 0.00 N ATOM 213 CA GLU A 15 6.194 -6.559 5.706 1.00 0.00 C ATOM 214 C GLU A 15 5.751 -6.420 4.253 1.00 0.00 C ATOM 215 O GLU A 15 5.691 -5.315 3.712 1.00 0.00 O ATOM 216 CB GLU A 15 4.996 -6.932 6.582 1.00 0.00 C ATOM 217 CG GLU A 15 3.789 -6.033 6.378 1.00 0.00 C ATOM 218 CD GLU A 15 2.745 -6.202 7.464 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.302 -7.347 7.690 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.371 -5.187 8.089 1.00 0.00 O ATOM 0 H GLU A 15 6.370 -4.473 5.832 1.00 0.00 H new ATOM 0 HA GLU A 15 6.940 -7.351 5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.710 -7.963 6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.296 -6.891 7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.115 -4.993 6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.339 -6.250 5.409 1.00 0.00 H new ATOM 227 N THR A 16 5.442 -7.549 3.623 1.00 0.00 N ATOM 228 CA THR A 16 5.007 -7.555 2.232 1.00 0.00 C ATOM 229 C THR A 16 3.707 -8.335 2.066 1.00 0.00 C ATOM 230 O THR A 16 3.680 -9.556 2.221 1.00 0.00 O ATOM 231 CB THR A 16 6.079 -8.165 1.310 1.00 0.00 C ATOM 232 OG1 THR A 16 6.501 -9.434 1.822 1.00 0.00 O ATOM 233 CG2 THR A 16 7.279 -7.237 1.189 1.00 0.00 C ATOM 0 H THR A 16 5.485 -8.472 4.055 1.00 0.00 H new ATOM 0 HA THR A 16 4.843 -6.515 1.948 1.00 0.00 H new ATOM 0 HB THR A 16 5.642 -8.300 0.321 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.733 -9.900 2.214 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.023 -7.688 0.533 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.960 -6.282 0.772 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.715 -7.075 2.175 1.00 0.00 H new ATOM 241 N CYS A 17 2.631 -7.622 1.750 1.00 0.00 N ATOM 242 CA CYS A 17 1.328 -8.246 1.562 1.00 0.00 C ATOM 243 C CYS A 17 1.186 -8.793 0.145 1.00 0.00 C ATOM 244 O CYS A 17 1.562 -8.137 -0.827 1.00 0.00 O ATOM 245 CB CYS A 17 0.211 -7.240 1.847 1.00 0.00 C ATOM 246 SG CYS A 17 0.271 -5.748 0.803 1.00 0.00 S ATOM 0 H CYS A 17 2.637 -6.610 1.619 1.00 0.00 H new ATOM 0 HA CYS A 17 1.247 -9.077 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.751 -7.732 1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.264 -6.941 2.894 1.00 0.00 H new ATOM 251 N THR A 18 0.639 -10.000 0.034 1.00 0.00 N ATOM 252 CA THR A 18 0.448 -10.636 -1.263 1.00 0.00 C ATOM 253 C THR A 18 -1.026 -10.933 -1.518 1.00 0.00 C ATOM 254 O THR A 18 -1.366 -11.745 -2.379 1.00 0.00 O ATOM 255 CB THR A 18 1.249 -11.947 -1.370 1.00 0.00 C ATOM 256 OG1 THR A 18 1.347 -12.568 -0.083 1.00 0.00 O ATOM 257 CG2 THR A 18 2.643 -11.686 -1.920 1.00 0.00 C ATOM 0 H THR A 18 0.321 -10.556 0.827 1.00 0.00 H new ATOM 0 HA THR A 18 0.811 -9.935 -2.015 1.00 0.00 H new ATOM 0 HB THR A 18 0.724 -12.613 -2.055 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.856 -13.402 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.190 -12.627 -1.987 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.565 -11.240 -2.912 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.174 -11.004 -1.256 1.00 0.00 H new ATOM 265 N LEU A 19 -1.897 -10.270 -0.765 1.00 0.00 N ATOM 266 CA LEU A 19 -3.335 -10.462 -0.910 1.00 0.00 C ATOM 267 C LEU A 19 -4.070 -9.125 -0.874 1.00 0.00 C ATOM 268 O LEU A 19 -5.292 -9.080 -0.742 1.00 0.00 O ATOM 269 CB LEU A 19 -3.862 -11.376 0.197 1.00 0.00 C ATOM 270 CG LEU A 19 -2.939 -11.574 1.400 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.755 -10.266 2.152 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.490 -12.650 2.324 1.00 0.00 C ATOM 0 H LEU A 19 -1.632 -9.595 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.518 -10.930 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.809 -10.972 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.075 -12.353 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.965 -11.900 1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.095 -10.426 3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.315 -9.523 1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.723 -9.909 2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.820 -12.777 3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.476 -12.353 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.569 -13.591 1.780 1.00 0.00 H new ATOM 284 N GLY A 20 -3.314 -8.037 -0.993 1.00 0.00 N ATOM 285 CA GLY A 20 -3.911 -6.715 -0.974 1.00 0.00 C ATOM 286 C GLY A 20 -4.258 -6.256 0.429 1.00 0.00 C ATOM 287 O GLY A 20 -5.290 -5.620 0.645 1.00 0.00 O ATOM 0 H GLY A 20 -2.300 -8.048 -1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.222 -6.002 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.813 -6.718 -1.586 1.00 0.00 H new ATOM 291 N THR A 21 -3.394 -6.579 1.386 1.00 0.00 N ATOM 292 CA THR A 21 -3.615 -6.199 2.776 1.00 0.00 C ATOM 293 C THR A 21 -2.484 -6.696 3.669 1.00 0.00 C ATOM 294 O THR A 21 -2.056 -7.845 3.564 1.00 0.00 O ATOM 295 CB THR A 21 -4.952 -6.753 3.304 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.059 -6.515 4.712 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.067 -8.245 3.026 1.00 0.00 C ATOM 0 H THR A 21 -2.534 -7.103 1.224 1.00 0.00 H new ATOM 0 HA THR A 21 -3.645 -5.110 2.805 1.00 0.00 H new ATOM 0 HB THR A 21 -5.763 -6.240 2.787 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.912 -6.869 5.040 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.019 -8.614 3.408 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.015 -8.420 1.951 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.250 -8.771 3.520 1.00 0.00 H new ATOM 305 N CYS A 22 -2.003 -5.822 4.547 1.00 0.00 N ATOM 306 CA CYS A 22 -0.921 -6.172 5.460 1.00 0.00 C ATOM 307 C CYS A 22 -1.417 -7.107 6.558 1.00 0.00 C ATOM 308 O CYS A 22 -2.597 -7.099 6.910 1.00 0.00 O ATOM 309 CB CYS A 22 -0.323 -4.908 6.082 1.00 0.00 C ATOM 310 SG CYS A 22 0.190 -3.652 4.866 1.00 0.00 S ATOM 0 H CYS A 22 -2.345 -4.866 4.646 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.149 -6.689 4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.056 -4.466 6.757 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.540 -5.187 6.687 1.00 0.00 H new ATOM 315 N SER A 23 -0.507 -7.913 7.097 1.00 0.00 N ATOM 316 CA SER A 23 -0.852 -8.857 8.153 1.00 0.00 C ATOM 317 C SER A 23 -1.177 -8.125 9.451 1.00 0.00 C ATOM 318 O SER A 23 -1.913 -8.634 10.298 1.00 0.00 O ATOM 319 CB SER A 23 0.298 -9.840 8.383 1.00 0.00 C ATOM 320 OG SER A 23 0.984 -9.549 9.588 1.00 0.00 O ATOM 0 H SER A 23 0.474 -7.931 6.819 1.00 0.00 H new ATOM 0 HA SER A 23 -1.736 -9.410 7.837 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.091 -10.858 8.419 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.993 -9.794 7.545 1.00 0.00 H new ATOM 0 HG SER A 23 1.616 -8.816 9.436 1.00 0.00 H new ATOM 326 N THR A 24 -0.624 -6.926 9.602 1.00 0.00 N ATOM 327 CA THR A 24 -0.853 -6.122 10.796 1.00 0.00 C ATOM 328 C THR A 24 -2.154 -5.335 10.688 1.00 0.00 C ATOM 329 O THR A 24 -2.829 -5.373 9.659 1.00 0.00 O ATOM 330 CB THR A 24 0.308 -5.142 11.045 1.00 0.00 C ATOM 331 OG1 THR A 24 0.181 -4.551 12.343 1.00 0.00 O ATOM 332 CG2 THR A 24 0.331 -4.050 9.985 1.00 0.00 C ATOM 0 H THR A 24 -0.013 -6.490 8.911 1.00 0.00 H new ATOM 0 HA THR A 24 -0.920 -6.815 11.635 1.00 0.00 H new ATOM 0 HB THR A 24 1.243 -5.700 10.990 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.924 -3.930 12.494 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.160 -3.370 10.182 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.457 -4.501 9.001 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.608 -3.496 10.013 1.00 0.00 H new ATOM 340 N GLN A 25 -2.499 -4.622 11.755 1.00 0.00 N ATOM 341 CA GLN A 25 -3.720 -3.825 11.778 1.00 0.00 C ATOM 342 C GLN A 25 -3.398 -2.340 11.911 1.00 0.00 C ATOM 343 O GLN A 25 -3.015 -1.871 12.982 1.00 0.00 O ATOM 344 CB GLN A 25 -4.622 -4.268 12.932 1.00 0.00 C ATOM 345 CG GLN A 25 -5.068 -5.718 12.831 1.00 0.00 C ATOM 346 CD GLN A 25 -6.002 -6.120 13.956 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.212 -6.243 13.760 1.00 0.00 O ATOM 348 NE2 GLN A 25 -5.445 -6.327 15.143 1.00 0.00 N ATOM 0 H GLN A 25 -1.951 -4.580 12.614 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.244 -3.982 10.835 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.091 -4.124 13.873 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.503 -3.626 12.961 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.568 -5.875 11.875 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.191 -6.366 12.842 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.438 -6.214 15.261 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.024 -6.599 15.937 1.00 0.00 H new ATOM 357 N GLY A 26 -3.556 -1.605 10.814 1.00 0.00 N ATOM 358 CA GLY A 26 -3.278 -0.180 10.830 1.00 0.00 C ATOM 359 C GLY A 26 -2.413 0.254 9.663 1.00 0.00 C ATOM 360 O GLY A 26 -2.299 1.445 9.375 1.00 0.00 O ATOM 0 H GLY A 26 -3.871 -1.970 9.915 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.218 0.371 10.806 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.780 0.080 11.764 1.00 0.00 H new ATOM 364 N CYS A 27 -1.801 -0.715 8.989 1.00 0.00 N ATOM 365 CA CYS A 27 -0.940 -0.427 7.849 1.00 0.00 C ATOM 366 C CYS A 27 -1.752 -0.360 6.558 1.00 0.00 C ATOM 367 O CYS A 27 -2.958 -0.607 6.556 1.00 0.00 O ATOM 368 CB CYS A 27 0.149 -1.494 7.724 1.00 0.00 C ATOM 369 SG CYS A 27 1.625 -1.173 8.743 1.00 0.00 S ATOM 0 H CYS A 27 -1.886 -1.706 9.213 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.472 0.543 8.014 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.270 -2.460 8.005 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.451 -1.569 6.679 1.00 0.00 H new ATOM 374 N THR A 28 -1.081 -0.024 5.460 1.00 0.00 N ATOM 375 CA THR A 28 -1.739 0.077 4.164 1.00 0.00 C ATOM 376 C THR A 28 -0.765 -0.221 3.029 1.00 0.00 C ATOM 377 O THR A 28 0.177 0.536 2.790 1.00 0.00 O ATOM 378 CB THR A 28 -2.347 1.476 3.949 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.213 2.256 5.143 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.815 1.374 3.565 1.00 0.00 C ATOM 0 H THR A 28 -0.082 0.183 5.443 1.00 0.00 H new ATOM 0 HA THR A 28 -2.539 -0.663 4.157 1.00 0.00 H new ATOM 0 HB THR A 28 -1.808 1.962 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.408 2.812 5.082 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.223 2.374 3.418 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.911 0.804 2.641 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.365 0.871 4.360 1.00 0.00 H new ATOM 388 N CYS A 29 -0.998 -1.327 2.331 1.00 0.00 N ATOM 389 CA CYS A 29 -0.142 -1.726 1.220 1.00 0.00 C ATOM 390 C CYS A 29 0.054 -0.570 0.242 1.00 0.00 C ATOM 391 O CYS A 29 -0.799 -0.314 -0.608 1.00 0.00 O ATOM 392 CB CYS A 29 -0.743 -2.929 0.491 1.00 0.00 C ATOM 393 SG CYS A 29 -0.990 -4.391 1.549 1.00 0.00 S ATOM 0 H CYS A 29 -1.773 -1.964 2.515 1.00 0.00 H new ATOM 0 HA CYS A 29 0.830 -2.005 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.702 -2.638 0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.091 -3.200 -0.339 1.00 0.00 H new TER 398 CYS A 29