USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 334 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 38 SER OG : rot 180:sc= 0.0251 USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -111:sc= 1.51 (180deg=-0.196) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 1.13 (180deg=1.09) USER MOD Single : A 2 SER OG : rot 140:sc= 0.0833 USER MOD Single : A 6 ASN : amide:sc= 0.393 K(o=0.39,f=-4.3!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00876 USER MOD Single : A 11 ASN : amide:sc= -0.639 X(o=-0.64,f=-0.77) USER MOD Single : A 13 TYR OH : rot 30:sc= 0.0127 USER MOD Single : A 14 ASN : amide:sc= -0.686 X(o=-0.69,f=-1) USER MOD Single : A 19 THR OG1 : rot 6:sc= 1.1 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0.425 (180deg=0.424) USER MOD Single : A 30 SER OG : rot 151:sc= 1.88 USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 1.79 (180deg=1.33) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -26:sc= 0.0682 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.103 0.488 0.393 1.00 0.00 N ATOM 2 CA LYS A 1 1.667 0.744 -0.943 1.00 0.00 C ATOM 3 C LYS A 1 2.707 1.870 -0.881 1.00 0.00 C ATOM 4 O LYS A 1 2.632 2.723 0.004 1.00 0.00 O ATOM 5 CB LYS A 1 0.539 1.047 -1.946 1.00 0.00 C ATOM 6 CG LYS A 1 1.045 1.192 -3.389 1.00 0.00 C ATOM 7 CD LYS A 1 -0.085 1.408 -4.404 1.00 0.00 C ATOM 8 CE LYS A 1 0.479 1.785 -5.785 1.00 0.00 C ATOM 9 NZ LYS A 1 1.063 3.142 -5.811 1.00 0.00 N ATOM 0 H1 LYS A 1 1.424 -0.441 0.733 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.422 1.227 1.052 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.064 0.497 0.339 1.00 0.00 H new ATOM 0 HA LYS A 1 2.184 -0.150 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.201 0.248 -1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.033 1.966 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.738 2.031 -3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.605 0.298 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.683 0.500 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.750 2.196 -4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.241 1.060 -6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.317 1.722 -6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.320 3.391 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.367 3.826 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.913 3.165 -5.213 1.00 0.00 H new ATOM 25 N SER A 2 3.669 1.864 -1.817 1.00 0.00 N ATOM 26 CA SER A 2 4.624 2.948 -2.013 1.00 0.00 C ATOM 27 C SER A 2 3.985 4.046 -2.861 1.00 0.00 C ATOM 28 O SER A 2 3.354 3.757 -3.878 1.00 0.00 O ATOM 29 CB SER A 2 5.898 2.423 -2.684 1.00 0.00 C ATOM 30 OG SER A 2 6.361 1.235 -2.074 1.00 0.00 O ATOM 0 H SER A 2 3.801 1.089 -2.466 1.00 0.00 H new ATOM 0 HA SER A 2 4.898 3.363 -1.043 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.702 2.237 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.676 3.185 -2.633 1.00 0.00 H new ATOM 0 HG SER A 2 6.678 0.615 -2.764 1.00 0.00 H new ATOM 36 N CYS A 3 4.135 5.297 -2.421 1.00 0.00 N ATOM 37 CA CYS A 3 3.260 6.397 -2.785 1.00 0.00 C ATOM 38 C CYS A 3 4.075 7.643 -3.130 1.00 0.00 C ATOM 39 O CYS A 3 4.622 8.284 -2.237 1.00 0.00 O ATOM 40 CB CYS A 3 2.339 6.654 -1.588 1.00 0.00 C ATOM 41 SG CYS A 3 1.089 5.385 -1.236 1.00 0.00 S ATOM 0 H CYS A 3 4.886 5.572 -1.788 1.00 0.00 H new ATOM 0 HA CYS A 3 2.673 6.150 -3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.960 6.776 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.826 7.602 -1.750 1.00 0.00 H new ATOM 46 N CYS A 4 4.134 7.993 -4.420 1.00 0.00 N ATOM 47 CA CYS A 4 4.920 9.096 -4.960 1.00 0.00 C ATOM 48 C CYS A 4 4.010 10.125 -5.638 1.00 0.00 C ATOM 49 O CYS A 4 2.986 9.751 -6.209 1.00 0.00 O ATOM 50 CB CYS A 4 5.927 8.553 -5.978 1.00 0.00 C ATOM 51 SG CYS A 4 7.243 7.504 -5.308 1.00 0.00 S ATOM 0 H CYS A 4 3.613 7.493 -5.140 1.00 0.00 H new ATOM 0 HA CYS A 4 5.448 9.584 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.382 7.983 -6.730 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.388 9.398 -6.490 1.00 0.00 H new ATOM 56 N PRO A 5 4.382 11.417 -5.603 1.00 0.00 N ATOM 57 CA PRO A 5 3.620 12.501 -6.209 1.00 0.00 C ATOM 58 C PRO A 5 3.502 12.345 -7.726 1.00 0.00 C ATOM 59 O PRO A 5 2.432 12.580 -8.286 1.00 0.00 O ATOM 60 CB PRO A 5 4.357 13.790 -5.826 1.00 0.00 C ATOM 61 CG PRO A 5 5.791 13.333 -5.566 1.00 0.00 C ATOM 62 CD PRO A 5 5.596 11.936 -4.987 1.00 0.00 C ATOM 0 HA PRO A 5 2.592 12.507 -5.847 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.312 14.528 -6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.919 14.252 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.382 13.313 -6.481 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.306 13.993 -4.868 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.451 11.298 -5.209 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.499 11.972 -3.902 1.00 0.00 H new ATOM 70 N ASN A 6 4.604 11.985 -8.392 1.00 0.00 N ATOM 71 CA ASN A 6 4.694 11.962 -9.845 1.00 0.00 C ATOM 72 C ASN A 6 5.710 10.926 -10.309 1.00 0.00 C ATOM 73 O ASN A 6 6.454 10.356 -9.510 1.00 0.00 O ATOM 74 CB ASN A 6 5.012 13.358 -10.393 1.00 0.00 C ATOM 75 CG ASN A 6 6.252 13.931 -9.727 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.373 13.597 -10.097 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.036 14.769 -8.716 1.00 0.00 N ATOM 0 H ASN A 6 5.465 11.699 -7.926 1.00 0.00 H new ATOM 0 HA ASN A 6 3.724 11.668 -10.246 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.165 13.304 -11.471 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.164 14.022 -10.224 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.825 15.168 -8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.082 15.013 -8.450 1.00 0.00 H new ATOM 84 N THR A 7 5.724 10.700 -11.625 1.00 0.00 N ATOM 85 CA THR A 7 6.597 9.754 -12.295 1.00 0.00 C ATOM 86 C THR A 7 8.065 10.111 -12.059 1.00 0.00 C ATOM 87 O THR A 7 8.876 9.222 -11.828 1.00 0.00 O ATOM 88 CB THR A 7 6.247 9.726 -13.789 1.00 0.00 C ATOM 89 OG1 THR A 7 4.853 9.545 -13.940 1.00 0.00 O ATOM 90 CG2 THR A 7 6.971 8.590 -14.518 1.00 0.00 C ATOM 0 H THR A 7 5.104 11.191 -12.269 1.00 0.00 H new ATOM 0 HA THR A 7 6.447 8.756 -11.884 1.00 0.00 H new ATOM 0 HB THR A 7 6.565 10.674 -14.224 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.627 9.529 -14.893 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.698 8.603 -15.573 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.048 8.723 -14.420 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.683 7.634 -14.080 1.00 0.00 H new ATOM 98 N THR A 8 8.414 11.402 -12.095 1.00 0.00 N ATOM 99 CA THR A 8 9.790 11.845 -11.900 1.00 0.00 C ATOM 100 C THR A 8 10.282 11.501 -10.489 1.00 0.00 C ATOM 101 O THR A 8 11.426 11.090 -10.303 1.00 0.00 O ATOM 102 CB THR A 8 9.922 13.340 -12.217 1.00 0.00 C ATOM 103 OG1 THR A 8 9.128 13.671 -13.339 1.00 0.00 O ATOM 104 CG2 THR A 8 11.381 13.685 -12.530 1.00 0.00 C ATOM 0 H THR A 8 7.752 12.161 -12.259 1.00 0.00 H new ATOM 0 HA THR A 8 10.434 11.309 -12.597 1.00 0.00 H new ATOM 0 HB THR A 8 9.587 13.906 -11.348 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.218 14.628 -13.532 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.463 14.749 -12.754 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.004 13.446 -11.668 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.715 13.106 -13.391 1.00 0.00 H new ATOM 112 N GLY A 9 9.397 11.635 -9.500 1.00 0.00 N ATOM 113 CA GLY A 9 9.669 11.277 -8.120 1.00 0.00 C ATOM 114 C GLY A 9 9.798 9.769 -7.949 1.00 0.00 C ATOM 115 O GLY A 9 10.705 9.307 -7.268 1.00 0.00 O ATOM 0 H GLY A 9 8.457 12.002 -9.645 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.589 11.761 -7.792 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.868 11.649 -7.482 1.00 0.00 H new ATOM 119 N ARG A 10 8.913 8.995 -8.584 1.00 0.00 N ATOM 120 CA ARG A 10 9.034 7.555 -8.688 1.00 0.00 C ATOM 121 C ARG A 10 10.390 7.172 -9.280 1.00 0.00 C ATOM 122 O ARG A 10 11.032 6.257 -8.777 1.00 0.00 O ATOM 123 CB ARG A 10 7.837 7.039 -9.497 1.00 0.00 C ATOM 124 CG ARG A 10 7.840 5.530 -9.721 1.00 0.00 C ATOM 125 CD ARG A 10 7.997 4.748 -8.417 1.00 0.00 C ATOM 126 NE ARG A 10 6.897 5.000 -7.483 1.00 0.00 N ATOM 127 CZ ARG A 10 6.591 4.200 -6.448 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.373 3.157 -6.133 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.491 4.442 -5.729 1.00 0.00 N ATOM 0 H ARG A 10 8.082 9.367 -9.045 1.00 0.00 H new ATOM 0 HA ARG A 10 9.007 7.081 -7.707 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.917 7.317 -8.982 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.824 7.539 -10.465 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.910 5.236 -10.208 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.652 5.268 -10.399 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.046 3.682 -8.639 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.941 5.019 -7.945 1.00 0.00 H new ATOM 0 HE ARG A 10 6.328 5.834 -7.627 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.211 2.964 -6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.130 2.557 -5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.889 5.230 -5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.253 3.838 -4.942 1.00 0.00 H new ATOM 143 N ASN A 11 10.859 7.892 -10.301 1.00 0.00 N ATOM 144 CA ASN A 11 12.125 7.592 -10.954 1.00 0.00 C ATOM 145 C ASN A 11 13.290 7.822 -9.996 1.00 0.00 C ATOM 146 O ASN A 11 14.179 6.978 -9.915 1.00 0.00 O ATOM 147 CB ASN A 11 12.321 8.439 -12.216 1.00 0.00 C ATOM 148 CG ASN A 11 11.232 8.245 -13.266 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.610 7.189 -13.353 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.992 9.290 -14.059 1.00 0.00 N ATOM 0 H ASN A 11 10.370 8.696 -10.694 1.00 0.00 H new ATOM 0 HA ASN A 11 12.100 6.542 -11.246 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.356 9.491 -11.934 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.287 8.195 -12.659 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.267 9.232 -14.774 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.534 10.147 -13.951 1.00 0.00 H new ATOM 157 N ILE A 12 13.303 8.954 -9.277 1.00 0.00 N ATOM 158 CA ILE A 12 14.412 9.254 -8.381 1.00 0.00 C ATOM 159 C ILE A 12 14.392 8.293 -7.189 1.00 0.00 C ATOM 160 O ILE A 12 15.424 7.739 -6.816 1.00 0.00 O ATOM 161 CB ILE A 12 14.412 10.738 -7.972 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.844 11.295 -7.911 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.681 11.018 -6.655 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.801 10.489 -7.022 1.00 0.00 C ATOM 0 H ILE A 12 12.568 9.661 -9.302 1.00 0.00 H new ATOM 0 HA ILE A 12 15.355 9.095 -8.904 1.00 0.00 H new ATOM 0 HB ILE A 12 13.853 11.254 -8.752 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.250 11.331 -8.922 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.806 12.321 -7.546 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.724 12.085 -6.434 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.640 10.708 -6.744 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.158 10.461 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.788 10.952 -7.037 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.422 10.474 -6.000 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.873 9.468 -7.397 1.00 0.00 H new ATOM 176 N TYR A 13 13.203 8.073 -6.617 1.00 0.00 N ATOM 177 CA TYR A 13 12.962 7.108 -5.565 1.00 0.00 C ATOM 178 C TYR A 13 13.527 5.755 -5.971 1.00 0.00 C ATOM 179 O TYR A 13 14.228 5.109 -5.197 1.00 0.00 O ATOM 180 CB TYR A 13 11.451 7.026 -5.326 1.00 0.00 C ATOM 181 CG TYR A 13 11.013 6.048 -4.261 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.379 6.278 -2.927 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.147 4.986 -4.578 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.904 5.438 -1.910 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.659 4.151 -3.558 1.00 0.00 C ATOM 186 CZ TYR A 13 10.054 4.364 -2.225 1.00 0.00 C ATOM 187 OH TYR A 13 9.614 3.533 -1.236 1.00 0.00 O ATOM 0 H TYR A 13 12.363 8.583 -6.890 1.00 0.00 H new ATOM 0 HA TYR A 13 13.456 7.412 -4.642 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.089 8.018 -5.055 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.967 6.756 -6.264 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.029 7.105 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.857 4.812 -5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.191 5.616 -0.884 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.981 3.346 -3.798 1.00 0.00 H new ATOM 0 HH TYR A 13 9.552 4.031 -0.394 1.00 0.00 H new ATOM 197 N ASN A 14 13.245 5.357 -7.212 1.00 0.00 N ATOM 198 CA ASN A 14 13.709 4.107 -7.762 1.00 0.00 C ATOM 199 C ASN A 14 15.220 4.086 -7.954 1.00 0.00 C ATOM 200 O ASN A 14 15.850 3.068 -7.688 1.00 0.00 O ATOM 201 CB ASN A 14 12.978 3.817 -9.078 1.00 0.00 C ATOM 202 CG ASN A 14 11.558 3.293 -8.875 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.268 2.582 -7.916 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.659 3.643 -9.793 1.00 0.00 N ATOM 0 H ASN A 14 12.682 5.907 -7.861 1.00 0.00 H new ATOM 0 HA ASN A 14 13.479 3.318 -7.045 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.940 4.729 -9.674 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.550 3.086 -9.650 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.695 3.319 -9.712 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.934 4.235 -10.577 1.00 0.00 H new ATOM 211 N ALA A 15 15.808 5.196 -8.403 1.00 0.00 N ATOM 212 CA ALA A 15 17.244 5.291 -8.630 1.00 0.00 C ATOM 213 C ALA A 15 17.990 5.110 -7.309 1.00 0.00 C ATOM 214 O ALA A 15 18.964 4.362 -7.240 1.00 0.00 O ATOM 215 CB ALA A 15 17.587 6.628 -9.290 1.00 0.00 C ATOM 0 H ALA A 15 15.298 6.053 -8.619 1.00 0.00 H new ATOM 0 HA ALA A 15 17.558 4.497 -9.308 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.663 6.687 -9.454 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.069 6.705 -10.246 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.274 7.445 -8.640 1.00 0.00 H new ATOM 221 N CYS A 16 17.491 5.767 -6.256 1.00 0.00 N ATOM 222 CA CYS A 16 17.997 5.663 -4.901 1.00 0.00 C ATOM 223 C CYS A 16 17.953 4.206 -4.432 1.00 0.00 C ATOM 224 O CYS A 16 18.963 3.663 -3.986 1.00 0.00 O ATOM 225 CB CYS A 16 17.152 6.574 -4.009 1.00 0.00 C ATOM 226 SG CYS A 16 17.670 6.683 -2.287 1.00 0.00 S ATOM 0 H CYS A 16 16.698 6.404 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 16 19.038 5.981 -4.851 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.159 7.577 -4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.120 6.223 -4.037 1.00 0.00 H new ATOM 231 N ARG A 17 16.782 3.569 -4.552 1.00 0.00 N ATOM 232 CA ARG A 17 16.586 2.177 -4.187 1.00 0.00 C ATOM 233 C ARG A 17 17.563 1.250 -4.915 1.00 0.00 C ATOM 234 O ARG A 17 18.188 0.406 -4.274 1.00 0.00 O ATOM 235 CB ARG A 17 15.129 1.793 -4.467 1.00 0.00 C ATOM 236 CG ARG A 17 14.161 2.596 -3.585 1.00 0.00 C ATOM 237 CD ARG A 17 13.722 1.799 -2.364 1.00 0.00 C ATOM 238 NE ARG A 17 14.852 1.278 -1.597 1.00 0.00 N ATOM 239 CZ ARG A 17 14.896 0.077 -1.006 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.898 -0.813 -1.112 1.00 0.00 N ATOM 241 NH2 ARG A 17 15.966 -0.234 -0.279 1.00 0.00 N ATOM 0 H ARG A 17 15.939 4.018 -4.910 1.00 0.00 H new ATOM 0 HA ARG A 17 16.794 2.057 -3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.899 1.970 -5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.990 0.727 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.642 3.520 -3.263 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.285 2.879 -4.169 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.112 2.433 -1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.091 0.970 -2.684 1.00 0.00 H new ATOM 0 HE ARG A 17 15.672 1.877 -1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.067 -0.585 -1.658 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.970 -1.718 -0.646 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.729 0.436 -0.182 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.023 -1.142 0.181 1.00 0.00 H new ATOM 255 N LEU A 18 17.707 1.417 -6.236 1.00 0.00 N ATOM 256 CA LEU A 18 18.602 0.620 -7.068 1.00 0.00 C ATOM 257 C LEU A 18 20.054 0.762 -6.616 1.00 0.00 C ATOM 258 O LEU A 18 20.786 -0.226 -6.608 1.00 0.00 O ATOM 259 CB LEU A 18 18.450 1.016 -8.543 1.00 0.00 C ATOM 260 CG LEU A 18 17.118 0.540 -9.140 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.823 1.306 -10.435 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.128 -0.964 -9.444 1.00 0.00 C ATOM 0 H LEU A 18 17.193 2.124 -6.761 1.00 0.00 H new ATOM 0 HA LEU A 18 18.324 -0.428 -6.957 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.520 2.100 -8.635 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.275 0.593 -9.117 1.00 0.00 H new ATOM 0 HG LEU A 18 16.344 0.734 -8.397 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.877 0.963 -10.853 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.760 2.373 -10.220 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.623 1.127 -11.154 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.166 -1.257 -9.865 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.920 -1.185 -10.160 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.306 -1.520 -8.524 1.00 0.00 H new ATOM 274 N THR A 19 20.455 1.963 -6.181 1.00 0.00 N ATOM 275 CA THR A 19 21.764 2.191 -5.571 1.00 0.00 C ATOM 276 C THR A 19 21.795 1.765 -4.090 1.00 0.00 C ATOM 277 O THR A 19 22.568 2.311 -3.306 1.00 0.00 O ATOM 278 CB THR A 19 22.201 3.652 -5.780 1.00 0.00 C ATOM 279 OG1 THR A 19 21.227 4.549 -5.294 1.00 0.00 O ATOM 280 CG2 THR A 19 22.449 3.948 -7.263 1.00 0.00 C ATOM 0 H THR A 19 19.878 2.802 -6.244 1.00 0.00 H new ATOM 0 HA THR A 19 22.492 1.554 -6.073 1.00 0.00 H new ATOM 0 HB THR A 19 23.128 3.789 -5.224 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.520 4.048 -4.837 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.756 4.987 -7.380 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.235 3.293 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.532 3.775 -7.827 1.00 0.00 H new ATOM 288 N GLY A 20 20.988 0.764 -3.712 1.00 0.00 N ATOM 289 CA GLY A 20 21.062 0.059 -2.441 1.00 0.00 C ATOM 290 C GLY A 20 20.773 0.926 -1.216 1.00 0.00 C ATOM 291 O GLY A 20 21.192 0.566 -0.117 1.00 0.00 O ATOM 0 H GLY A 20 20.240 0.416 -4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.355 -0.770 -2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.057 -0.373 -2.337 1.00 0.00 H new ATOM 295 N ALA A 21 20.059 2.046 -1.386 1.00 0.00 N ATOM 296 CA ALA A 21 19.719 2.945 -0.287 1.00 0.00 C ATOM 297 C ALA A 21 18.313 2.614 0.236 1.00 0.00 C ATOM 298 O ALA A 21 17.463 2.182 -0.543 1.00 0.00 O ATOM 299 CB ALA A 21 19.840 4.390 -0.764 1.00 0.00 C ATOM 0 H ALA A 21 19.703 2.350 -2.292 1.00 0.00 H new ATOM 0 HA ALA A 21 20.411 2.813 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.587 5.065 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.863 4.581 -1.090 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.157 4.557 -1.597 1.00 0.00 H new ATOM 305 N PRO A 22 18.055 2.769 1.547 1.00 0.00 N ATOM 306 CA PRO A 22 16.838 2.292 2.189 1.00 0.00 C ATOM 307 C PRO A 22 15.626 3.169 1.856 1.00 0.00 C ATOM 308 O PRO A 22 15.767 4.355 1.556 1.00 0.00 O ATOM 309 CB PRO A 22 17.152 2.288 3.688 1.00 0.00 C ATOM 310 CG PRO A 22 18.155 3.429 3.826 1.00 0.00 C ATOM 311 CD PRO A 22 18.972 3.305 2.541 1.00 0.00 C ATOM 0 HA PRO A 22 16.561 1.299 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.259 2.460 4.289 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.575 1.336 4.010 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.661 4.398 3.901 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.776 3.318 4.715 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.365 4.273 2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 22 19.828 2.644 2.682 1.00 0.00 H new ATOM 319 N ARG A 23 14.431 2.564 1.919 1.00 0.00 N ATOM 320 CA ARG A 23 13.155 3.185 1.609 1.00 0.00 C ATOM 321 C ARG A 23 12.950 4.564 2.244 1.00 0.00 C ATOM 322 O ARG A 23 12.688 5.489 1.488 1.00 0.00 O ATOM 323 CB ARG A 23 12.008 2.236 1.964 1.00 0.00 C ATOM 324 CG ARG A 23 11.948 1.049 1.010 1.00 0.00 C ATOM 325 CD ARG A 23 10.731 0.217 1.397 1.00 0.00 C ATOM 326 NE ARG A 23 10.440 -0.800 0.388 1.00 0.00 N ATOM 327 CZ ARG A 23 9.637 -0.648 -0.683 1.00 0.00 C ATOM 328 NH1 ARG A 23 9.110 0.545 -0.993 1.00 0.00 N ATOM 329 NH2 ARG A 23 9.360 -1.708 -1.454 1.00 0.00 N ATOM 0 H ARG A 23 14.334 1.588 2.200 1.00 0.00 H new ATOM 0 HA ARG A 23 13.161 3.369 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.135 1.877 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.063 2.778 1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.868 1.389 -0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.858 0.454 1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.907 -0.263 2.360 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.866 0.869 1.519 1.00 0.00 H new ATOM 0 HE ARG A 23 10.887 -1.709 0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.315 1.359 -0.414 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.504 0.639 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.756 -2.620 -1.228 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.753 -1.603 -2.267 1.00 0.00 H new ATOM 343 N PRO A 24 13.027 4.750 3.576 1.00 0.00 N ATOM 344 CA PRO A 24 12.756 6.039 4.204 1.00 0.00 C ATOM 345 C PRO A 24 13.656 7.163 3.679 1.00 0.00 C ATOM 346 O PRO A 24 13.171 8.262 3.423 1.00 0.00 O ATOM 347 CB PRO A 24 12.921 5.826 5.713 1.00 0.00 C ATOM 348 CG PRO A 24 13.774 4.563 5.812 1.00 0.00 C ATOM 349 CD PRO A 24 13.305 3.759 4.603 1.00 0.00 C ATOM 0 HA PRO A 24 11.746 6.370 3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.411 6.677 6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.958 5.698 6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.840 4.787 5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.603 4.029 6.747 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.071 3.056 4.276 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.415 3.175 4.839 1.00 0.00 H new ATOM 357 N THR A 25 14.955 6.897 3.502 1.00 0.00 N ATOM 358 CA THR A 25 15.894 7.895 3.003 1.00 0.00 C ATOM 359 C THR A 25 15.515 8.320 1.584 1.00 0.00 C ATOM 360 O THR A 25 15.424 9.512 1.290 1.00 0.00 O ATOM 361 CB THR A 25 17.322 7.335 3.068 1.00 0.00 C ATOM 362 OG1 THR A 25 17.600 6.927 4.392 1.00 0.00 O ATOM 363 CG2 THR A 25 18.363 8.376 2.643 1.00 0.00 C ATOM 0 H THR A 25 15.378 5.990 3.700 1.00 0.00 H new ATOM 0 HA THR A 25 15.850 8.785 3.630 1.00 0.00 H new ATOM 0 HB THR A 25 17.382 6.492 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.510 6.567 4.439 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.360 7.939 2.703 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.166 8.690 1.618 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.305 9.240 3.305 1.00 0.00 H new ATOM 371 N CYS A 26 15.271 7.335 0.715 1.00 0.00 N ATOM 372 CA CYS A 26 14.894 7.558 -0.669 1.00 0.00 C ATOM 373 C CYS A 26 13.542 8.255 -0.756 1.00 0.00 C ATOM 374 O CYS A 26 13.343 9.112 -1.613 1.00 0.00 O ATOM 375 CB CYS A 26 14.866 6.221 -1.414 1.00 0.00 C ATOM 376 SG CYS A 26 16.437 5.329 -1.416 1.00 0.00 S ATOM 0 H CYS A 26 15.333 6.348 0.965 1.00 0.00 H new ATOM 0 HA CYS A 26 15.632 8.209 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.103 5.586 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.564 6.401 -2.446 1.00 0.00 H new ATOM 381 N ALA A 27 12.620 7.888 0.139 1.00 0.00 N ATOM 382 CA ALA A 27 11.284 8.443 0.206 1.00 0.00 C ATOM 383 C ALA A 27 11.350 9.948 0.421 1.00 0.00 C ATOM 384 O ALA A 27 10.539 10.662 -0.150 1.00 0.00 O ATOM 385 CB ALA A 27 10.466 7.757 1.305 1.00 0.00 C ATOM 0 H ALA A 27 12.796 7.178 0.850 1.00 0.00 H new ATOM 0 HA ALA A 27 10.780 8.258 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.466 8.189 1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.393 6.690 1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.956 7.903 2.268 1.00 0.00 H new ATOM 391 N LYS A 28 12.302 10.441 1.221 1.00 0.00 N ATOM 392 CA LYS A 28 12.416 11.870 1.502 1.00 0.00 C ATOM 393 C LYS A 28 13.332 12.594 0.519 1.00 0.00 C ATOM 394 O LYS A 28 13.136 13.785 0.283 1.00 0.00 O ATOM 395 CB LYS A 28 12.790 12.100 2.962 1.00 0.00 C ATOM 396 CG LYS A 28 11.794 11.432 3.923 1.00 0.00 C ATOM 397 CD LYS A 28 10.348 11.961 3.909 1.00 0.00 C ATOM 398 CE LYS A 28 9.449 11.300 2.849 1.00 0.00 C ATOM 399 NZ LYS A 28 8.024 11.359 3.212 1.00 0.00 N ATOM 0 H LYS A 28 13.005 9.866 1.685 1.00 0.00 H new ATOM 0 HA LYS A 28 11.436 12.321 1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.790 11.708 3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.825 13.171 3.163 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.767 10.366 3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.182 11.532 4.937 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.906 11.806 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.367 13.037 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.598 11.795 1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.747 10.259 2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.456 10.917 2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.872 10.850 4.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.735 12.352 3.325 1.00 0.00 H new ATOM 413 N LEU A 29 14.277 11.883 -0.108 1.00 0.00 N ATOM 414 CA LEU A 29 14.984 12.405 -1.270 1.00 0.00 C ATOM 415 C LEU A 29 13.977 12.716 -2.386 1.00 0.00 C ATOM 416 O LEU A 29 14.070 13.758 -3.032 1.00 0.00 O ATOM 417 CB LEU A 29 16.044 11.389 -1.721 1.00 0.00 C ATOM 418 CG LEU A 29 16.857 11.830 -2.951 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.641 13.123 -2.697 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.835 10.711 -3.322 1.00 0.00 C ATOM 0 H LEU A 29 14.565 10.946 0.174 1.00 0.00 H new ATOM 0 HA LEU A 29 15.496 13.333 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.729 11.204 -0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.552 10.443 -1.945 1.00 0.00 H new ATOM 0 HG LEU A 29 16.158 12.026 -3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.198 13.393 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.948 13.926 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.335 12.971 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.418 11.011 -4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.506 10.522 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.278 9.803 -3.553 1.00 0.00 H new ATOM 432 N SER A 30 13.011 11.813 -2.596 1.00 0.00 N ATOM 433 CA SER A 30 12.002 11.905 -3.637 1.00 0.00 C ATOM 434 C SER A 30 10.785 12.741 -3.230 1.00 0.00 C ATOM 435 O SER A 30 10.170 13.366 -4.091 1.00 0.00 O ATOM 436 CB SER A 30 11.562 10.488 -4.004 1.00 0.00 C ATOM 437 OG SER A 30 10.958 9.853 -2.897 1.00 0.00 O ATOM 0 H SER A 30 12.915 10.975 -2.023 1.00 0.00 H new ATOM 0 HA SER A 30 12.448 12.416 -4.490 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.860 10.524 -4.837 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.423 9.909 -4.337 1.00 0.00 H new ATOM 0 HG SER A 30 10.299 9.200 -3.214 1.00 0.00 H new ATOM 443 N GLY A 31 10.395 12.700 -1.949 1.00 0.00 N ATOM 444 CA GLY A 31 9.093 13.175 -1.503 1.00 0.00 C ATOM 445 C GLY A 31 7.999 12.107 -1.649 1.00 0.00 C ATOM 446 O GLY A 31 6.817 12.434 -1.544 1.00 0.00 O ATOM 0 H GLY A 31 10.980 12.335 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.159 13.483 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.814 14.058 -2.079 1.00 0.00 H new ATOM 450 N CYS A 32 8.370 10.831 -1.846 1.00 0.00 N ATOM 451 CA CYS A 32 7.447 9.711 -1.733 1.00 0.00 C ATOM 452 C CYS A 32 7.188 9.389 -0.253 1.00 0.00 C ATOM 453 O CYS A 32 7.737 10.031 0.642 1.00 0.00 O ATOM 454 CB CYS A 32 7.976 8.492 -2.496 1.00 0.00 C ATOM 455 SG CYS A 32 8.402 8.786 -4.234 1.00 0.00 S ATOM 0 H CYS A 32 9.322 10.556 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 32 6.496 9.988 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.861 8.118 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.225 7.703 -2.452 1.00 0.00 H new ATOM 460 N LYS A 33 6.327 8.402 0.009 1.00 0.00 N ATOM 461 CA LYS A 33 5.975 7.926 1.337 1.00 0.00 C ATOM 462 C LYS A 33 5.396 6.518 1.209 1.00 0.00 C ATOM 463 O LYS A 33 5.227 6.021 0.098 1.00 0.00 O ATOM 464 CB LYS A 33 4.983 8.893 1.992 1.00 0.00 C ATOM 465 CG LYS A 33 3.708 9.020 1.146 1.00 0.00 C ATOM 466 CD LYS A 33 3.182 10.455 1.055 1.00 0.00 C ATOM 467 CE LYS A 33 4.113 11.398 0.275 1.00 0.00 C ATOM 468 NZ LYS A 33 4.310 10.976 -1.122 1.00 0.00 N ATOM 0 H LYS A 33 5.840 7.897 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 33 6.856 7.885 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.728 8.539 2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.446 9.873 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.909 8.650 0.141 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.933 8.383 1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.203 10.446 0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.041 10.847 2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.698 12.406 0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.080 11.443 0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.125 11.480 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.487 9.952 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.458 11.198 -1.675 1.00 0.00 H new ATOM 482 N ILE A 34 5.133 5.866 2.345 1.00 0.00 N ATOM 483 CA ILE A 34 4.685 4.483 2.417 1.00 0.00 C ATOM 484 C ILE A 34 3.462 4.420 3.325 1.00 0.00 C ATOM 485 O ILE A 34 3.500 4.954 4.433 1.00 0.00 O ATOM 486 CB ILE A 34 5.844 3.635 2.960 1.00 0.00 C ATOM 487 CG1 ILE A 34 6.987 3.599 1.930 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.399 2.224 3.373 1.00 0.00 C ATOM 489 CD1 ILE A 34 6.853 2.458 0.923 1.00 0.00 C ATOM 0 H ILE A 34 5.230 6.302 3.262 1.00 0.00 H new ATOM 0 HA ILE A 34 4.402 4.095 1.438 1.00 0.00 H new ATOM 0 HB ILE A 34 6.209 4.106 3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.014 4.547 1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.938 3.502 2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.257 1.667 3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.642 2.295 4.154 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.982 1.707 2.509 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.690 2.489 0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.856 1.504 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.918 2.566 0.373 1.00 0.00 H new ATOM 501 N ILE A 35 2.388 3.772 2.854 1.00 0.00 N ATOM 502 CA ILE A 35 1.159 3.593 3.617 1.00 0.00 C ATOM 503 C ILE A 35 0.832 2.110 3.802 1.00 0.00 C ATOM 504 O ILE A 35 1.408 1.249 3.136 1.00 0.00 O ATOM 505 CB ILE A 35 0.005 4.350 2.950 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.383 3.707 1.613 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.357 5.838 2.796 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.648 4.338 1.046 1.00 0.00 C ATOM 0 H ILE A 35 2.354 3.356 1.923 1.00 0.00 H new ATOM 0 HA ILE A 35 1.306 4.012 4.612 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.871 4.284 3.595 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.434 3.821 0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.538 2.637 1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.473 6.361 2.321 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.544 6.271 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.250 5.939 2.179 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.899 3.862 0.098 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.470 4.201 1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.482 5.403 0.885 1.00 0.00 H new ATOM 520 N SER A 36 -0.141 1.834 4.677 1.00 0.00 N ATOM 521 CA SER A 36 -0.721 0.514 4.880 1.00 0.00 C ATOM 522 C SER A 36 -1.744 0.169 3.793 1.00 0.00 C ATOM 523 O SER A 36 -2.002 -1.007 3.546 1.00 0.00 O ATOM 524 CB SER A 36 -1.375 0.465 6.264 1.00 0.00 C ATOM 525 OG SER A 36 -1.768 -0.855 6.577 1.00 0.00 O ATOM 0 H SER A 36 -0.554 2.547 5.278 1.00 0.00 H new ATOM 0 HA SER A 36 0.075 -0.228 4.817 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.676 0.831 7.016 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.243 1.124 6.287 1.00 0.00 H new ATOM 0 HG SER A 36 -2.183 -0.871 7.465 1.00 0.00 H new ATOM 531 N GLY A 37 -2.338 1.193 3.169 1.00 0.00 N ATOM 532 CA GLY A 37 -3.361 1.060 2.143 1.00 0.00 C ATOM 533 C GLY A 37 -2.879 0.255 0.937 1.00 0.00 C ATOM 534 O GLY A 37 -1.679 0.137 0.687 1.00 0.00 O ATOM 0 H GLY A 37 -2.108 2.165 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.239 0.577 2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.672 2.051 1.813 1.00 0.00 H new ATOM 538 N SER A 38 -3.836 -0.294 0.184 1.00 0.00 N ATOM 539 CA SER A 38 -3.595 -1.072 -1.011 1.00 0.00 C ATOM 540 C SER A 38 -3.308 -0.115 -2.162 1.00 0.00 C ATOM 541 O SER A 38 -2.426 -0.368 -2.977 1.00 0.00 O ATOM 542 CB SER A 38 -4.844 -1.915 -1.284 1.00 0.00 C ATOM 543 OG SER A 38 -6.008 -1.111 -1.309 1.00 0.00 O ATOM 0 H SER A 38 -4.827 -0.200 0.405 1.00 0.00 H new ATOM 0 HA SER A 38 -2.738 -1.736 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.736 -2.432 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.944 -2.681 -0.515 1.00 0.00 H new ATOM 0 HG SER A 38 -6.790 -1.674 -1.487 1.00 0.00 H new ATOM 549 N THR A 39 -4.082 0.974 -2.214 1.00 0.00 N ATOM 550 CA THR A 39 -3.968 2.051 -3.178 1.00 0.00 C ATOM 551 C THR A 39 -3.551 3.328 -2.448 1.00 0.00 C ATOM 552 O THR A 39 -3.950 3.547 -1.306 1.00 0.00 O ATOM 553 CB THR A 39 -5.325 2.231 -3.870 1.00 0.00 C ATOM 554 OG1 THR A 39 -5.945 0.979 -4.094 1.00 0.00 O ATOM 555 CG2 THR A 39 -5.166 2.937 -5.211 1.00 0.00 C ATOM 0 H THR A 39 -4.839 1.127 -1.548 1.00 0.00 H new ATOM 0 HA THR A 39 -3.215 1.822 -3.932 1.00 0.00 H new ATOM 0 HB THR A 39 -5.945 2.837 -3.209 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.810 1.116 -4.534 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.143 3.052 -5.680 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.721 3.920 -5.054 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.520 2.345 -5.859 1.00 0.00 H new ATOM 563 N CYS A 40 -2.778 4.179 -3.127 1.00 0.00 N ATOM 564 CA CYS A 40 -2.381 5.496 -2.658 1.00 0.00 C ATOM 565 C CYS A 40 -3.481 6.506 -3.003 1.00 0.00 C ATOM 566 O CYS A 40 -4.251 6.264 -3.932 1.00 0.00 O ATOM 567 CB CYS A 40 -1.080 5.872 -3.366 1.00 0.00 C ATOM 568 SG CYS A 40 0.333 4.795 -3.035 1.00 0.00 S ATOM 0 H CYS A 40 -2.402 3.957 -4.049 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.232 5.497 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.262 5.881 -4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.813 6.889 -3.079 1.00 0.00 H new ATOM 573 N PRO A 41 -3.568 7.645 -2.295 1.00 0.00 N ATOM 574 CA PRO A 41 -4.547 8.676 -2.601 1.00 0.00 C ATOM 575 C PRO A 41 -4.190 9.396 -3.905 1.00 0.00 C ATOM 576 O PRO A 41 -3.086 9.250 -4.431 1.00 0.00 O ATOM 577 CB PRO A 41 -4.508 9.631 -1.406 1.00 0.00 C ATOM 578 CG PRO A 41 -3.057 9.526 -0.947 1.00 0.00 C ATOM 579 CD PRO A 41 -2.745 8.046 -1.164 1.00 0.00 C ATOM 0 HA PRO A 41 -5.545 8.263 -2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.771 10.650 -1.692 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.204 9.330 -0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.399 10.169 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.940 9.816 0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.686 7.893 -1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.982 7.459 -0.277 1.00 0.00 H new ATOM 587 N SER A 42 -5.136 10.200 -4.405 1.00 0.00 N ATOM 588 CA SER A 42 -4.981 10.995 -5.618 1.00 0.00 C ATOM 589 C SER A 42 -3.855 12.030 -5.496 1.00 0.00 C ATOM 590 O SER A 42 -3.401 12.556 -6.510 1.00 0.00 O ATOM 591 CB SER A 42 -6.312 11.679 -5.951 1.00 0.00 C ATOM 592 OG SER A 42 -6.241 12.300 -7.218 1.00 0.00 O ATOM 0 H SER A 42 -6.049 10.315 -3.964 1.00 0.00 H new ATOM 0 HA SER A 42 -4.700 10.323 -6.429 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.118 10.945 -5.943 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.549 12.420 -5.188 1.00 0.00 H new ATOM 0 HG SER A 42 -5.308 12.522 -7.422 1.00 0.00 H new ATOM 598 N ASP A 43 -3.409 12.320 -4.268 1.00 0.00 N ATOM 599 CA ASP A 43 -2.285 13.193 -3.983 1.00 0.00 C ATOM 600 C ASP A 43 -0.968 12.554 -4.432 1.00 0.00 C ATOM 601 O ASP A 43 -0.114 13.249 -4.980 1.00 0.00 O ATOM 602 CB ASP A 43 -2.251 13.494 -2.481 1.00 0.00 C ATOM 603 CG ASP A 43 -3.543 14.143 -1.996 1.00 0.00 C ATOM 604 OD1 ASP A 43 -4.487 13.375 -1.708 1.00 0.00 O ATOM 605 OD2 ASP A 43 -3.564 15.391 -1.927 1.00 0.00 O ATOM 0 H ASP A 43 -3.839 11.938 -3.426 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.407 14.123 -4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.082 12.569 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.411 14.153 -2.263 1.00 0.00 H new ATOM 610 N TYR A 44 -0.790 11.246 -4.180 1.00 0.00 N ATOM 611 CA TYR A 44 0.464 10.538 -4.411 1.00 0.00 C ATOM 612 C TYR A 44 0.231 9.195 -5.117 1.00 0.00 C ATOM 613 O TYR A 44 0.605 8.154 -4.583 1.00 0.00 O ATOM 614 CB TYR A 44 1.163 10.343 -3.059 1.00 0.00 C ATOM 615 CG TYR A 44 1.195 11.581 -2.184 1.00 0.00 C ATOM 616 CD1 TYR A 44 1.968 12.693 -2.563 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.395 11.649 -1.028 1.00 0.00 C ATOM 618 CE1 TYR A 44 1.952 13.861 -1.785 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.379 12.817 -0.248 1.00 0.00 C ATOM 620 CZ TYR A 44 1.153 13.927 -0.630 1.00 0.00 C ATOM 621 OH TYR A 44 1.134 15.067 0.119 1.00 0.00 O ATOM 0 H TYR A 44 -1.528 10.650 -3.805 1.00 0.00 H new ATOM 0 HA TYR A 44 1.099 11.128 -5.073 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.660 9.543 -2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.186 10.013 -3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.575 12.648 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.208 10.801 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.554 14.710 -2.074 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.227 12.862 0.645 1.00 0.00 H new ATOM 0 HH TYR A 44 0.531 14.947 0.882 1.00 0.00 H new ATOM 631 N PRO A 45 -0.373 9.192 -6.315 1.00 0.00 N ATOM 632 CA PRO A 45 -0.920 7.993 -6.931 1.00 0.00 C ATOM 633 C PRO A 45 0.138 6.992 -7.408 1.00 0.00 C ATOM 634 O PRO A 45 -0.165 5.802 -7.489 1.00 0.00 O ATOM 635 CB PRO A 45 -1.791 8.492 -8.089 1.00 0.00 C ATOM 636 CG PRO A 45 -1.166 9.836 -8.458 1.00 0.00 C ATOM 637 CD PRO A 45 -0.694 10.366 -7.108 1.00 0.00 C ATOM 0 HA PRO A 45 -1.489 7.425 -6.195 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.775 7.799 -8.930 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.833 8.604 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.340 9.720 -9.159 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.889 10.504 -8.926 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.177 11.011 -7.223 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.470 10.962 -6.628 1.00 0.00 H new ATOM 645 N LYS A 46 1.356 7.446 -7.743 1.00 0.00 N ATOM 646 CA LYS A 46 2.368 6.579 -8.336 1.00 0.00 C ATOM 647 C LYS A 46 2.873 5.594 -7.285 1.00 0.00 C ATOM 648 O LYS A 46 2.827 4.375 -7.561 1.00 0.00 O ATOM 649 CB LYS A 46 3.527 7.405 -8.918 1.00 0.00 C ATOM 650 CG LYS A 46 3.269 7.925 -10.338 1.00 0.00 C ATOM 651 CD LYS A 46 2.091 8.901 -10.400 1.00 0.00 C ATOM 652 CE LYS A 46 2.004 9.568 -11.775 1.00 0.00 C ATOM 653 NZ LYS A 46 0.899 10.541 -11.832 1.00 0.00 N ATOM 654 OXT LYS A 46 3.309 6.071 -6.217 1.00 0.00 O ATOM 0 H LYS A 46 1.657 8.411 -7.610 1.00 0.00 H new ATOM 0 HA LYS A 46 1.920 6.021 -9.158 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.722 8.253 -8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.429 6.793 -8.924 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.167 8.420 -10.709 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.073 7.082 -11.000 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.163 8.370 -10.190 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.204 9.663 -9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.945 10.071 -11.997 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.860 8.807 -12.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.867 10.975 -12.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.001 10.055 -11.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.050 11.280 -11.116 1.00 0.00 H new