USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 236 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 Set 1.1: A 24 THR OG1 : rot -51:sc= 1.77 USER MOD Set 1.2: A 26 GLN : amide:sc= -0.872! K(o=0.9!,f=-0.68) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.21 K(o=-1.3,f=-0.43) USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0.00674 USER MOD Set 2.3: A 13 TYR OH : rot 59:sc= -0.144 USER MOD Single : A 1 THR N :NH3+ 150:sc= 0.478 (180deg=0.0733) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.196 USER MOD Single : A 4 HIS : no HD1:sc= -0.476 K(o=-0.48,f=-2.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.94! K(o=-1.9!,f=-0.076) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0201 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0142 USER MOD Single : A 23 THR OG1 : rot -52:sc= -0.258! USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 52:sc= -1.69 USER MOD Single : A 34 GLN : amide:sc= 1.07 K(o=1.1,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.414 -4.952 -9.726 1.00 0.00 N ATOM 2 CA THR A 1 1.456 -4.142 -9.021 1.00 0.00 C ATOM 3 C THR A 1 1.266 -4.753 -7.633 1.00 0.00 C ATOM 4 O THR A 1 1.567 -5.926 -7.445 1.00 0.00 O ATOM 5 CB THR A 1 0.150 -4.155 -9.822 1.00 0.00 C ATOM 6 OG1 THR A 1 0.495 -4.039 -11.216 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.715 -2.973 -9.448 1.00 0.00 C ATOM 0 H1 THR A 1 2.213 -4.919 -10.746 1.00 0.00 H new ATOM 0 H2 THR A 1 3.372 -4.588 -9.550 1.00 0.00 H new ATOM 0 H3 THR A 1 2.350 -5.935 -9.392 1.00 0.00 H new ATOM 0 HA THR A 1 1.787 -3.109 -8.910 1.00 0.00 H new ATOM 0 HB THR A 1 -0.398 -5.074 -9.614 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.322 -4.046 -11.757 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.638 -3.000 -10.027 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.952 -3.018 -8.385 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.179 -2.048 -9.661 1.00 0.00 H new ATOM 17 N GLN A 2 0.810 -3.985 -6.665 1.00 0.00 N ATOM 18 CA GLN A 2 0.685 -4.498 -5.325 1.00 0.00 C ATOM 19 C GLN A 2 -0.651 -5.194 -5.129 1.00 0.00 C ATOM 20 O GLN A 2 -1.717 -4.613 -5.375 1.00 0.00 O ATOM 21 CB GLN A 2 0.903 -3.390 -4.303 1.00 0.00 C ATOM 22 CG GLN A 2 0.999 -3.858 -2.857 1.00 0.00 C ATOM 23 CD GLN A 2 2.041 -4.950 -2.650 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.228 -4.679 -2.464 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.605 -6.175 -2.596 1.00 0.00 N ATOM 0 H GLN A 2 0.523 -3.013 -6.783 1.00 0.00 H new ATOM 0 HA GLN A 2 1.462 -5.246 -5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.819 -2.856 -4.558 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.084 -2.675 -4.384 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.242 -3.007 -2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.025 -4.228 -2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.617 -6.372 -2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.252 -6.938 -2.396 1.00 0.00 H new ATOM 34 N SER A 3 -0.570 -6.440 -4.723 1.00 0.00 N ATOM 35 CA SER A 3 -1.712 -7.275 -4.478 1.00 0.00 C ATOM 36 C SER A 3 -2.558 -6.776 -3.301 1.00 0.00 C ATOM 37 O SER A 3 -2.103 -5.964 -2.460 1.00 0.00 O ATOM 38 CB SER A 3 -1.232 -8.705 -4.229 1.00 0.00 C ATOM 39 OG SER A 3 -0.240 -8.731 -3.199 1.00 0.00 O ATOM 0 H SER A 3 0.319 -6.909 -4.551 1.00 0.00 H new ATOM 0 HA SER A 3 -2.356 -7.242 -5.356 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.076 -9.333 -3.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.820 -9.121 -5.148 1.00 0.00 H new ATOM 0 HG SER A 3 0.055 -9.654 -3.052 1.00 0.00 H new ATOM 45 N HIS A 4 -3.770 -7.276 -3.244 1.00 0.00 N ATOM 46 CA HIS A 4 -4.729 -6.945 -2.224 1.00 0.00 C ATOM 47 C HIS A 4 -4.169 -7.343 -0.854 1.00 0.00 C ATOM 48 O HIS A 4 -3.669 -8.446 -0.690 1.00 0.00 O ATOM 49 CB HIS A 4 -6.039 -7.697 -2.513 1.00 0.00 C ATOM 50 CG HIS A 4 -7.229 -7.222 -1.735 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.446 -7.848 -1.765 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.401 -6.126 -0.979 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.311 -7.150 -1.073 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.692 -6.096 -0.587 1.00 0.00 N ATOM 0 H HIS A 4 -4.124 -7.944 -3.928 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.926 -5.873 -2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.262 -7.612 -3.577 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.886 -8.756 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.642 -5.399 -0.729 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.352 -7.397 -0.927 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.119 -5.373 -0.008 1.00 0.00 H new ATOM 63 N TYR A 5 -4.235 -6.406 0.093 1.00 0.00 N ATOM 64 CA TYR A 5 -3.737 -6.554 1.470 1.00 0.00 C ATOM 65 C TYR A 5 -2.213 -6.459 1.550 1.00 0.00 C ATOM 66 O TYR A 5 -1.630 -6.681 2.614 1.00 0.00 O ATOM 67 CB TYR A 5 -4.254 -7.826 2.180 1.00 0.00 C ATOM 68 CG TYR A 5 -5.758 -7.882 2.354 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.534 -8.701 1.555 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.397 -7.117 3.321 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.902 -8.766 1.709 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.768 -7.174 3.482 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.514 -8.001 2.672 1.00 0.00 C ATOM 74 OH TYR A 5 -9.886 -8.073 2.833 1.00 0.00 O ATOM 0 H TYR A 5 -4.650 -5.490 -0.079 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.153 -5.706 2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.934 -8.699 1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.785 -7.895 3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.058 -9.302 0.794 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.813 -6.468 3.957 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.490 -9.415 1.076 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.252 -6.574 4.238 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.163 -7.472 3.556 1.00 0.00 H new ATOM 84 N GLY A 6 -1.583 -6.082 0.457 1.00 0.00 N ATOM 85 CA GLY A 6 -0.152 -5.911 0.453 1.00 0.00 C ATOM 86 C GLY A 6 0.217 -4.471 0.731 1.00 0.00 C ATOM 87 O GLY A 6 -0.669 -3.601 0.774 1.00 0.00 O ATOM 0 H GLY A 6 -2.040 -5.890 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.298 -6.558 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.253 -6.215 -0.512 1.00 0.00 H new ATOM 91 N GLN A 7 1.493 -4.209 0.915 1.00 0.00 N ATOM 92 CA GLN A 7 1.961 -2.865 1.189 1.00 0.00 C ATOM 93 C GLN A 7 2.206 -2.106 -0.107 1.00 0.00 C ATOM 94 O GLN A 7 3.203 -2.358 -0.782 1.00 0.00 O ATOM 95 CB GLN A 7 3.269 -2.869 2.017 1.00 0.00 C ATOM 96 CG GLN A 7 3.758 -1.450 2.357 1.00 0.00 C ATOM 97 CD GLN A 7 5.117 -1.368 3.040 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.533 -2.258 3.758 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.798 -0.267 2.823 1.00 0.00 N ATOM 0 H GLN A 7 2.230 -4.913 0.880 1.00 0.00 H new ATOM 0 HA GLN A 7 1.180 -2.372 1.768 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.108 -3.425 2.941 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.046 -3.393 1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.799 -0.869 1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.018 -0.975 3.001 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.416 0.457 2.214 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.709 -0.136 3.263 1.00 0.00 H new ATOM 108 N CYS A 8 1.293 -1.199 -0.461 1.00 0.00 N ATOM 109 CA CYS A 8 1.490 -0.320 -1.625 1.00 0.00 C ATOM 110 C CYS A 8 2.622 0.622 -1.352 1.00 0.00 C ATOM 111 O CYS A 8 3.292 1.097 -2.249 1.00 0.00 O ATOM 112 CB CYS A 8 0.230 0.468 -1.968 1.00 0.00 C ATOM 113 SG CYS A 8 -0.624 1.213 -0.540 1.00 0.00 S ATOM 0 H CYS A 8 0.414 -1.051 0.035 1.00 0.00 H new ATOM 0 HA CYS A 8 1.724 -0.949 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.494 1.260 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.466 -0.194 -2.484 1.00 0.00 H new ATOM 118 N GLY A 9 2.818 0.914 -0.100 1.00 0.00 N ATOM 119 CA GLY A 9 3.944 1.662 0.249 1.00 0.00 C ATOM 120 C GLY A 9 3.672 3.043 0.678 1.00 0.00 C ATOM 121 O GLY A 9 2.872 3.766 0.077 1.00 0.00 O ATOM 0 H GLY A 9 2.211 0.641 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.468 1.146 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.620 1.691 -0.605 1.00 0.00 H new ATOM 125 N GLY A 10 4.304 3.385 1.735 1.00 0.00 N ATOM 126 CA GLY A 10 4.290 4.692 2.246 1.00 0.00 C ATOM 127 C GLY A 10 5.556 5.370 1.797 1.00 0.00 C ATOM 128 O GLY A 10 6.129 4.995 0.752 1.00 0.00 O ATOM 0 H GLY A 10 4.865 2.735 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.416 5.235 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.229 4.677 3.334 1.00 0.00 H new ATOM 132 N ILE A 11 5.966 6.358 2.516 1.00 0.00 N ATOM 133 CA ILE A 11 7.209 7.051 2.264 1.00 0.00 C ATOM 134 C ILE A 11 8.365 6.041 2.299 1.00 0.00 C ATOM 135 O ILE A 11 8.462 5.231 3.223 1.00 0.00 O ATOM 136 CB ILE A 11 7.435 8.144 3.342 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.269 9.142 3.325 1.00 0.00 C ATOM 138 CG2 ILE A 11 8.764 8.861 3.122 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.316 10.177 4.427 1.00 0.00 C ATOM 0 H ILE A 11 5.446 6.723 3.314 1.00 0.00 H new ATOM 0 HA ILE A 11 7.167 7.527 1.284 1.00 0.00 H new ATOM 0 HB ILE A 11 7.475 7.665 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.259 9.654 2.363 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.333 8.589 3.402 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.898 9.622 3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.580 8.140 3.178 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.764 9.333 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.456 10.841 4.340 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.293 9.678 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.233 10.759 4.340 1.00 0.00 H new ATOM 151 N GLY A 12 9.177 6.035 1.270 1.00 0.00 N ATOM 152 CA GLY A 12 10.302 5.130 1.242 1.00 0.00 C ATOM 153 C GLY A 12 10.103 3.986 0.280 1.00 0.00 C ATOM 154 O GLY A 12 11.058 3.340 -0.131 1.00 0.00 O ATOM 0 H GLY A 12 9.084 6.637 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.200 5.681 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.469 4.733 2.243 1.00 0.00 H new ATOM 158 N TYR A 13 8.878 3.736 -0.086 1.00 0.00 N ATOM 159 CA TYR A 13 8.572 2.642 -0.982 1.00 0.00 C ATOM 160 C TYR A 13 8.610 3.181 -2.411 1.00 0.00 C ATOM 161 O TYR A 13 7.945 4.174 -2.723 1.00 0.00 O ATOM 162 CB TYR A 13 7.192 2.094 -0.627 1.00 0.00 C ATOM 163 CG TYR A 13 6.797 0.772 -1.270 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.688 -0.381 -0.504 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.492 0.684 -2.614 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.282 -1.573 -1.063 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.098 -0.504 -3.177 1.00 0.00 C ATOM 168 CZ TYR A 13 5.987 -1.628 -2.402 1.00 0.00 C ATOM 169 OH TYR A 13 5.572 -2.818 -2.971 1.00 0.00 O ATOM 0 H TYR A 13 8.067 4.274 0.220 1.00 0.00 H new ATOM 0 HA TYR A 13 9.294 1.831 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.141 1.975 0.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.448 2.842 -0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.926 -0.343 0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.565 1.566 -3.233 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.196 -2.459 -0.451 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.875 -0.553 -4.233 1.00 0.00 H new ATOM 0 HH TYR A 13 4.758 -3.129 -2.522 1.00 0.00 H new ATOM 179 N SER A 14 9.393 2.563 -3.257 1.00 0.00 N ATOM 180 CA SER A 14 9.587 3.059 -4.600 1.00 0.00 C ATOM 181 C SER A 14 9.129 2.073 -5.690 1.00 0.00 C ATOM 182 O SER A 14 9.269 2.346 -6.885 1.00 0.00 O ATOM 183 CB SER A 14 11.061 3.405 -4.755 1.00 0.00 C ATOM 184 OG SER A 14 11.880 2.332 -4.282 1.00 0.00 O ATOM 0 H SER A 14 9.910 1.711 -3.041 1.00 0.00 H new ATOM 0 HA SER A 14 8.961 3.941 -4.740 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.285 3.607 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.287 4.315 -4.200 1.00 0.00 H new ATOM 0 HG SER A 14 12.825 2.569 -4.390 1.00 0.00 H new ATOM 190 N GLY A 15 8.575 0.956 -5.285 1.00 0.00 N ATOM 191 CA GLY A 15 8.168 -0.049 -6.242 1.00 0.00 C ATOM 192 C GLY A 15 6.689 0.030 -6.594 1.00 0.00 C ATOM 193 O GLY A 15 6.200 1.099 -6.986 1.00 0.00 O ATOM 0 H GLY A 15 8.396 0.719 -4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.759 0.062 -7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.388 -1.037 -5.838 1.00 0.00 H new ATOM 197 N PRO A 16 5.959 -1.100 -6.505 1.00 0.00 N ATOM 198 CA PRO A 16 4.510 -1.155 -6.758 1.00 0.00 C ATOM 199 C PRO A 16 3.695 -0.345 -5.748 1.00 0.00 C ATOM 200 O PRO A 16 3.249 -0.866 -4.725 1.00 0.00 O ATOM 201 CB PRO A 16 4.172 -2.647 -6.628 1.00 0.00 C ATOM 202 CG PRO A 16 5.473 -3.338 -6.791 1.00 0.00 C ATOM 203 CD PRO A 16 6.491 -2.430 -6.189 1.00 0.00 C ATOM 0 HA PRO A 16 4.265 -0.726 -7.729 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.723 -2.869 -5.660 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.458 -2.960 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.467 -4.306 -6.290 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.688 -3.524 -7.843 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.586 -2.584 -5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.479 -2.585 -6.622 1.00 0.00 H new ATOM 211 N THR A 17 3.551 0.932 -6.023 1.00 0.00 N ATOM 212 CA THR A 17 2.781 1.821 -5.198 1.00 0.00 C ATOM 213 C THR A 17 1.336 1.843 -5.676 1.00 0.00 C ATOM 214 O THR A 17 0.444 2.431 -5.047 1.00 0.00 O ATOM 215 CB THR A 17 3.395 3.235 -5.222 1.00 0.00 C ATOM 216 OG1 THR A 17 3.677 3.621 -6.589 1.00 0.00 O ATOM 217 CG2 THR A 17 4.682 3.285 -4.410 1.00 0.00 C ATOM 0 H THR A 17 3.972 1.382 -6.836 1.00 0.00 H new ATOM 0 HA THR A 17 2.798 1.465 -4.168 1.00 0.00 H new ATOM 0 HB THR A 17 2.677 3.926 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.065 4.521 -6.601 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.094 4.293 -4.444 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.470 3.014 -3.376 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.404 2.584 -4.829 1.00 0.00 H new ATOM 225 N VAL A 18 1.124 1.199 -6.797 1.00 0.00 N ATOM 226 CA VAL A 18 -0.172 1.062 -7.380 1.00 0.00 C ATOM 227 C VAL A 18 -0.770 -0.232 -6.867 1.00 0.00 C ATOM 228 O VAL A 18 -0.102 -1.283 -6.875 1.00 0.00 O ATOM 229 CB VAL A 18 -0.083 1.008 -8.932 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.469 0.933 -9.569 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.684 2.207 -9.467 1.00 0.00 C ATOM 0 H VAL A 18 1.866 0.750 -7.334 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.788 1.919 -7.109 1.00 0.00 H new ATOM 0 HB VAL A 18 0.457 0.100 -9.200 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.369 0.897 -10.654 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.981 0.036 -9.221 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.047 1.813 -9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.735 2.151 -10.554 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.174 3.125 -9.175 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.693 2.206 -9.056 1.00 0.00 H new ATOM 241 N CYS A 19 -1.977 -0.162 -6.409 1.00 0.00 N ATOM 242 CA CYS A 19 -2.664 -1.319 -5.908 1.00 0.00 C ATOM 243 C CYS A 19 -3.474 -1.956 -7.007 1.00 0.00 C ATOM 244 O CYS A 19 -3.778 -1.303 -8.026 1.00 0.00 O ATOM 245 CB CYS A 19 -3.577 -0.937 -4.751 1.00 0.00 C ATOM 246 SG CYS A 19 -2.698 -0.301 -3.304 1.00 0.00 S ATOM 0 H CYS A 19 -2.521 0.700 -6.369 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.922 -2.033 -5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.286 -0.183 -5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.158 -1.810 -4.456 1.00 0.00 H new ATOM 251 N ALA A 20 -3.781 -3.233 -6.831 1.00 0.00 N ATOM 252 CA ALA A 20 -4.630 -3.964 -7.743 1.00 0.00 C ATOM 253 C ALA A 20 -5.952 -3.232 -7.913 1.00 0.00 C ATOM 254 O ALA A 20 -6.483 -2.656 -6.940 1.00 0.00 O ATOM 255 CB ALA A 20 -4.872 -5.367 -7.220 1.00 0.00 C ATOM 0 H ALA A 20 -3.443 -3.789 -6.045 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.135 -4.034 -8.712 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.513 -5.909 -7.915 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.920 -5.888 -7.123 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.357 -5.313 -6.245 1.00 0.00 H new ATOM 261 N SER A 21 -6.451 -3.231 -9.122 1.00 0.00 N ATOM 262 CA SER A 21 -7.654 -2.528 -9.488 1.00 0.00 C ATOM 263 C SER A 21 -8.819 -2.862 -8.548 1.00 0.00 C ATOM 264 O SER A 21 -9.219 -4.023 -8.413 1.00 0.00 O ATOM 265 CB SER A 21 -7.990 -2.884 -10.928 1.00 0.00 C ATOM 266 OG SER A 21 -6.843 -2.674 -11.757 1.00 0.00 O ATOM 0 H SER A 21 -6.021 -3.732 -9.900 1.00 0.00 H new ATOM 0 HA SER A 21 -7.488 -1.455 -9.397 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.310 -3.924 -10.990 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.821 -2.273 -11.279 1.00 0.00 H new ATOM 0 HG SER A 21 -7.062 -2.906 -12.684 1.00 0.00 H new ATOM 272 N GLY A 22 -9.307 -1.852 -7.864 1.00 0.00 N ATOM 273 CA GLY A 22 -10.410 -2.028 -6.970 1.00 0.00 C ATOM 274 C GLY A 22 -10.006 -1.872 -5.531 1.00 0.00 C ATOM 275 O GLY A 22 -10.854 -1.656 -4.666 1.00 0.00 O ATOM 0 H GLY A 22 -8.949 -0.898 -7.916 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.187 -1.302 -7.208 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.842 -3.018 -7.119 1.00 0.00 H new ATOM 279 N THR A 23 -8.727 -1.972 -5.258 1.00 0.00 N ATOM 280 CA THR A 23 -8.256 -1.852 -3.900 1.00 0.00 C ATOM 281 C THR A 23 -7.652 -0.473 -3.689 1.00 0.00 C ATOM 282 O THR A 23 -7.052 0.093 -4.610 1.00 0.00 O ATOM 283 CB THR A 23 -7.241 -2.974 -3.539 1.00 0.00 C ATOM 284 OG1 THR A 23 -6.045 -2.859 -4.317 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.856 -4.330 -3.819 1.00 0.00 C ATOM 0 H THR A 23 -7.999 -2.135 -5.953 1.00 0.00 H new ATOM 0 HA THR A 23 -9.107 -1.973 -3.229 1.00 0.00 H new ATOM 0 HB THR A 23 -6.996 -2.871 -2.482 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.277 -2.806 -5.268 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.142 -5.113 -3.565 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.757 -4.452 -3.218 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.112 -4.402 -4.876 1.00 0.00 H new ATOM 293 N THR A 24 -7.826 0.069 -2.520 1.00 0.00 N ATOM 294 CA THR A 24 -7.364 1.401 -2.230 1.00 0.00 C ATOM 295 C THR A 24 -6.065 1.386 -1.450 1.00 0.00 C ATOM 296 O THR A 24 -5.924 0.630 -0.485 1.00 0.00 O ATOM 297 CB THR A 24 -8.438 2.201 -1.446 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.894 1.462 -0.282 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.619 2.520 -2.334 1.00 0.00 C ATOM 0 H THR A 24 -8.291 -0.396 -1.740 1.00 0.00 H new ATOM 0 HA THR A 24 -7.182 1.891 -3.186 1.00 0.00 H new ATOM 0 HB THR A 24 -7.977 3.131 -1.113 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.149 0.555 -0.550 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.361 3.081 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.285 3.117 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.064 1.593 -2.695 1.00 0.00 H new ATOM 307 N CYS A 25 -5.114 2.181 -1.875 1.00 0.00 N ATOM 308 CA CYS A 25 -3.882 2.312 -1.145 1.00 0.00 C ATOM 309 C CYS A 25 -4.110 3.246 0.022 1.00 0.00 C ATOM 310 O CYS A 25 -4.272 4.459 -0.148 1.00 0.00 O ATOM 311 CB CYS A 25 -2.746 2.834 -2.041 1.00 0.00 C ATOM 312 SG CYS A 25 -1.141 3.071 -1.181 1.00 0.00 S ATOM 0 H CYS A 25 -5.171 2.746 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.577 1.330 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.602 2.136 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.053 3.784 -2.478 1.00 0.00 H new ATOM 317 N GLN A 26 -4.166 2.685 1.187 1.00 0.00 N ATOM 318 CA GLN A 26 -4.407 3.434 2.378 1.00 0.00 C ATOM 319 C GLN A 26 -3.133 3.556 3.165 1.00 0.00 C ATOM 320 O GLN A 26 -2.574 2.550 3.622 1.00 0.00 O ATOM 321 CB GLN A 26 -5.502 2.766 3.205 1.00 0.00 C ATOM 322 CG GLN A 26 -6.847 2.716 2.494 1.00 0.00 C ATOM 323 CD GLN A 26 -7.903 1.951 3.260 1.00 0.00 C ATOM 324 OE1 GLN A 26 -7.884 1.885 4.496 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.834 1.374 2.547 1.00 0.00 N ATOM 0 H GLN A 26 -4.044 1.684 1.340 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.747 4.436 2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.192 1.751 3.453 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.616 3.304 4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.198 3.734 2.324 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.715 2.257 1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.818 1.450 1.530 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.577 0.848 3.008 1.00 0.00 H new ATOM 334 N VAL A 27 -2.650 4.771 3.289 1.00 0.00 N ATOM 335 CA VAL A 27 -1.445 5.045 4.033 1.00 0.00 C ATOM 336 C VAL A 27 -1.793 5.051 5.520 1.00 0.00 C ATOM 337 O VAL A 27 -2.316 6.043 6.057 1.00 0.00 O ATOM 338 CB VAL A 27 -0.795 6.402 3.601 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.522 6.641 4.308 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.603 6.452 2.094 1.00 0.00 C ATOM 0 H VAL A 27 -3.083 5.597 2.876 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.707 4.270 3.826 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.479 7.198 3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.942 7.592 3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.357 6.667 5.385 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.216 5.836 4.066 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.150 7.404 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.049 5.635 1.783 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.570 6.353 1.601 1.00 0.00 H new ATOM 350 N LEU A 28 -1.570 3.926 6.152 1.00 0.00 N ATOM 351 CA LEU A 28 -1.920 3.715 7.543 1.00 0.00 C ATOM 352 C LEU A 28 -0.902 4.403 8.413 1.00 0.00 C ATOM 353 O LEU A 28 -1.237 5.211 9.272 1.00 0.00 O ATOM 354 CB LEU A 28 -1.955 2.210 7.847 1.00 0.00 C ATOM 355 CG LEU A 28 -2.899 1.368 6.976 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.800 -0.091 7.343 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.322 1.833 7.128 1.00 0.00 C ATOM 0 H LEU A 28 -1.134 3.116 5.712 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.907 4.131 7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.945 1.815 7.740 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.241 2.077 8.890 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.596 1.494 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.476 -0.671 6.715 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.777 -0.436 7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.075 -0.222 8.390 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.973 1.223 6.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.627 1.737 8.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.399 2.876 6.822 1.00 0.00 H new ATOM 369 N ASN A 29 0.328 4.101 8.148 1.00 0.00 N ATOM 370 CA ASN A 29 1.455 4.709 8.815 1.00 0.00 C ATOM 371 C ASN A 29 2.159 5.444 7.719 1.00 0.00 C ATOM 372 O ASN A 29 1.928 5.102 6.573 1.00 0.00 O ATOM 373 CB ASN A 29 2.392 3.641 9.423 1.00 0.00 C ATOM 374 CG ASN A 29 1.716 2.754 10.450 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.781 3.165 11.131 1.00 0.00 O ATOM 376 ND2 ASN A 29 2.184 1.538 10.577 1.00 0.00 N ATOM 0 H ASN A 29 0.593 3.409 7.447 1.00 0.00 H new ATOM 0 HA ASN A 29 1.149 5.350 9.642 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.787 3.018 8.621 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.243 4.139 9.889 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.770 0.901 11.258 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.962 1.228 9.995 1.00 0.00 H new ATOM 383 N PRO A 30 3.050 6.415 7.987 1.00 0.00 N ATOM 384 CA PRO A 30 3.659 7.201 6.910 1.00 0.00 C ATOM 385 C PRO A 30 4.464 6.339 5.961 1.00 0.00 C ATOM 386 O PRO A 30 4.651 6.687 4.815 1.00 0.00 O ATOM 387 CB PRO A 30 4.580 8.179 7.624 1.00 0.00 C ATOM 388 CG PRO A 30 4.114 8.191 9.044 1.00 0.00 C ATOM 389 CD PRO A 30 3.555 6.824 9.309 1.00 0.00 C ATOM 0 HA PRO A 30 2.898 7.689 6.301 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.621 7.863 7.554 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.518 9.173 7.181 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.937 8.414 9.723 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.356 8.959 9.199 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.318 6.140 9.680 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.761 6.850 10.055 1.00 0.00 H new ATOM 397 N TYR A 31 4.921 5.209 6.446 1.00 0.00 N ATOM 398 CA TYR A 31 5.714 4.324 5.644 1.00 0.00 C ATOM 399 C TYR A 31 4.916 3.052 5.280 1.00 0.00 C ATOM 400 O TYR A 31 5.199 2.393 4.270 1.00 0.00 O ATOM 401 CB TYR A 31 6.972 3.947 6.417 1.00 0.00 C ATOM 402 CG TYR A 31 7.736 5.145 6.964 1.00 0.00 C ATOM 403 CD1 TYR A 31 8.662 5.820 6.189 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.529 5.588 8.268 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.364 6.892 6.690 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.223 6.661 8.773 1.00 0.00 C ATOM 407 CZ TYR A 31 9.141 7.307 7.983 1.00 0.00 C ATOM 408 OH TYR A 31 9.849 8.366 8.493 1.00 0.00 O ATOM 0 H TYR A 31 4.753 4.884 7.398 1.00 0.00 H new ATOM 0 HA TYR A 31 5.986 4.829 4.717 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.697 3.294 7.245 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.631 3.374 5.764 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.837 5.500 5.173 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.810 5.079 8.893 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.086 7.405 6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.047 6.994 9.785 1.00 0.00 H new ATOM 0 HH TYR A 31 9.570 8.531 9.418 1.00 0.00 H new ATOM 418 N TYR A 32 3.907 2.721 6.078 1.00 0.00 N ATOM 419 CA TYR A 32 3.103 1.541 5.802 1.00 0.00 C ATOM 420 C TYR A 32 1.775 1.909 5.194 1.00 0.00 C ATOM 421 O TYR A 32 0.911 2.491 5.853 1.00 0.00 O ATOM 422 CB TYR A 32 2.880 0.666 7.044 1.00 0.00 C ATOM 423 CG TYR A 32 2.095 -0.612 6.748 1.00 0.00 C ATOM 424 CD1 TYR A 32 2.650 -1.612 5.962 1.00 0.00 C ATOM 425 CD2 TYR A 32 0.808 -0.820 7.255 1.00 0.00 C ATOM 426 CE1 TYR A 32 1.963 -2.773 5.685 1.00 0.00 C ATOM 427 CE2 TYR A 32 0.120 -1.988 6.975 1.00 0.00 C ATOM 428 CZ TYR A 32 0.701 -2.957 6.192 1.00 0.00 C ATOM 429 OH TYR A 32 0.021 -4.127 5.926 1.00 0.00 O ATOM 0 H TYR A 32 3.631 3.245 6.908 1.00 0.00 H new ATOM 0 HA TYR A 32 3.675 0.954 5.084 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.847 0.400 7.471 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.347 1.246 7.798 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.643 -1.477 5.559 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.347 -0.062 7.871 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.416 -3.537 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.873 -2.138 7.372 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.858 -4.100 6.358 1.00 0.00 H new ATOM 439 N SER A 33 1.596 1.525 3.989 1.00 0.00 N ATOM 440 CA SER A 33 0.374 1.744 3.296 1.00 0.00 C ATOM 441 C SER A 33 -0.075 0.412 2.766 1.00 0.00 C ATOM 442 O SER A 33 0.742 -0.322 2.226 1.00 0.00 O ATOM 443 CB SER A 33 0.619 2.719 2.164 1.00 0.00 C ATOM 444 OG SER A 33 1.253 3.878 2.645 1.00 0.00 O ATOM 0 H SER A 33 2.305 1.039 3.440 1.00 0.00 H new ATOM 0 HA SER A 33 -0.393 2.165 3.947 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.237 2.250 1.398 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.327 2.983 1.692 1.00 0.00 H new ATOM 0 HG SER A 33 2.046 3.626 3.162 1.00 0.00 H new ATOM 450 N GLN A 34 -1.322 0.089 2.927 1.00 0.00 N ATOM 451 CA GLN A 34 -1.818 -1.201 2.524 1.00 0.00 C ATOM 452 C GLN A 34 -2.917 -1.027 1.485 1.00 0.00 C ATOM 453 O GLN A 34 -3.591 0.002 1.462 1.00 0.00 O ATOM 454 CB GLN A 34 -2.333 -1.962 3.754 1.00 0.00 C ATOM 455 CG GLN A 34 -2.726 -3.405 3.487 1.00 0.00 C ATOM 456 CD GLN A 34 -3.188 -4.128 4.729 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.744 -3.531 5.641 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.936 -5.398 4.791 1.00 0.00 N ATOM 0 H GLN A 34 -2.024 0.704 3.338 1.00 0.00 H new ATOM 0 HA GLN A 34 -1.013 -1.782 2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.562 -1.946 4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.197 -1.433 4.157 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.522 -3.428 2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.875 -3.935 3.060 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.471 -5.864 4.012 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.203 -5.931 5.619 1.00 0.00 H new ATOM 467 N CYS A 35 -3.062 -2.000 0.623 1.00 0.00 N ATOM 468 CA CYS A 35 -4.091 -1.978 -0.391 1.00 0.00 C ATOM 469 C CYS A 35 -5.325 -2.691 0.127 1.00 0.00 C ATOM 470 O CYS A 35 -5.342 -3.928 0.234 1.00 0.00 O ATOM 471 CB CYS A 35 -3.598 -2.672 -1.659 1.00 0.00 C ATOM 472 SG CYS A 35 -2.070 -1.972 -2.343 1.00 0.00 S ATOM 0 H CYS A 35 -2.471 -2.831 0.602 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.335 -0.942 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.436 -3.728 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.380 -2.619 -2.417 1.00 0.00 H new ATOM 477 N LEU A 36 -6.330 -1.939 0.455 1.00 0.00 N ATOM 478 CA LEU A 36 -7.556 -2.484 0.964 1.00 0.00 C ATOM 479 C LEU A 36 -8.619 -2.370 -0.084 1.00 0.00 C ATOM 480 O LEU A 36 -9.066 -3.411 -0.588 1.00 0.00 O ATOM 481 CB LEU A 36 -8.018 -1.818 2.281 1.00 0.00 C ATOM 482 CG LEU A 36 -7.136 -2.010 3.538 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.803 -3.468 3.786 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.892 -1.147 3.509 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.964 -1.228 -0.473 1.00 0.00 O ATOM 0 H LEU A 36 -6.325 -0.922 0.377 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.374 -3.531 1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.112 -0.747 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.016 -2.191 2.512 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.733 -1.671 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.183 -3.553 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.724 -4.032 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.262 -3.869 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.308 -1.320 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.292 -1.403 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.179 -0.097 3.457 1.00 0.00 H new TER 497 LEU A 36