USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 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 Single : A 1 THR N :NH3+ -139:sc= 0.304 (180deg=-0.0984) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.513 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0325 F(o=-1.8!,f=-0.033) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 69:sc= 1.02 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 87:sc= 1.22 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -3.05! C(o=-3.1!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.599 -5.130 7.409 1.00 0.00 N ATOM 2 CA THR A 1 -5.297 -3.904 6.973 1.00 0.00 C ATOM 3 C THR A 1 -4.619 -3.307 5.741 1.00 0.00 C ATOM 4 O THR A 1 -5.027 -3.578 4.611 1.00 0.00 O ATOM 5 CB THR A 1 -5.367 -2.851 8.103 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.058 -2.588 8.634 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.277 -3.317 9.226 1.00 0.00 C ATOM 0 H1 THR A 1 -5.299 -5.848 7.686 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.019 -5.496 6.627 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.987 -4.911 8.221 1.00 0.00 H new ATOM 0 HA THR A 1 -6.318 -4.187 6.716 1.00 0.00 H new ATOM 0 HB THR A 1 -5.773 -1.936 7.673 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.123 -1.918 9.346 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.308 -2.558 10.008 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.282 -3.479 8.837 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.895 -4.250 9.641 1.00 0.00 H new ATOM 17 N THR A 2 -3.586 -2.502 5.952 1.00 0.00 N ATOM 18 CA THR A 2 -2.787 -1.999 4.850 1.00 0.00 C ATOM 19 C THR A 2 -1.807 -3.078 4.411 1.00 0.00 C ATOM 20 O THR A 2 -0.875 -3.420 5.145 1.00 0.00 O ATOM 21 CB THR A 2 -2.001 -0.746 5.252 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.825 0.106 6.059 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.514 0.013 4.018 1.00 0.00 C ATOM 0 H THR A 2 -3.285 -2.186 6.874 1.00 0.00 H new ATOM 0 HA THR A 2 -3.461 -1.734 4.035 1.00 0.00 H new ATOM 0 HB THR A 2 -1.129 -1.056 5.827 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.318 0.905 6.315 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.959 0.898 4.330 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.865 -0.632 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.370 0.316 3.416 1.00 0.00 H new ATOM 31 N CYS A 3 -2.025 -3.614 3.228 1.00 0.00 N ATOM 32 CA CYS A 3 -1.256 -4.753 2.758 1.00 0.00 C ATOM 33 C CYS A 3 -0.741 -4.515 1.344 1.00 0.00 C ATOM 34 O CYS A 3 -1.499 -4.495 0.375 1.00 0.00 O ATOM 35 CB CYS A 3 -2.117 -6.014 2.843 1.00 0.00 C ATOM 36 SG CYS A 3 -2.751 -6.348 4.527 1.00 0.00 S ATOM 0 H CYS A 3 -2.730 -3.280 2.571 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.381 -4.887 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.959 -5.917 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.530 -6.869 2.507 1.00 0.00 H new ATOM 41 N CYS A 4 0.562 -4.318 1.245 1.00 0.00 N ATOM 42 CA CYS A 4 1.196 -3.970 -0.015 1.00 0.00 C ATOM 43 C CYS A 4 1.957 -5.161 -0.586 1.00 0.00 C ATOM 44 O CYS A 4 2.156 -6.160 0.105 1.00 0.00 O ATOM 45 CB CYS A 4 2.166 -2.804 0.193 1.00 0.00 C ATOM 46 SG CYS A 4 1.409 -1.282 0.859 1.00 0.00 S ATOM 0 H CYS A 4 1.208 -4.394 2.031 1.00 0.00 H new ATOM 0 HA CYS A 4 0.416 -3.680 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.957 -3.125 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.639 -2.570 -0.761 1.00 0.00 H new ATOM 51 N PRO A 5 2.371 -5.078 -1.866 1.00 0.00 N ATOM 52 CA PRO A 5 3.288 -6.053 -2.471 1.00 0.00 C ATOM 53 C PRO A 5 4.680 -5.991 -1.842 1.00 0.00 C ATOM 54 O PRO A 5 4.828 -5.536 -0.709 1.00 0.00 O ATOM 55 CB PRO A 5 3.347 -5.628 -3.946 1.00 0.00 C ATOM 56 CG PRO A 5 2.927 -4.203 -3.959 1.00 0.00 C ATOM 57 CD PRO A 5 1.946 -4.051 -2.834 1.00 0.00 C ATOM 0 HA PRO A 5 2.949 -7.079 -2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.353 -5.746 -4.350 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.684 -6.239 -4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.783 -3.543 -3.822 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.471 -3.939 -4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.983 -3.051 -2.401 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.922 -4.215 -3.169 1.00 0.00 H new ATOM 65 N SER A 6 5.686 -6.447 -2.594 1.00 0.00 N ATOM 66 CA SER A 6 7.084 -6.455 -2.144 1.00 0.00 C ATOM 67 C SER A 6 7.429 -5.189 -1.347 1.00 0.00 C ATOM 68 O SER A 6 7.039 -4.085 -1.731 1.00 0.00 O ATOM 69 CB SER A 6 8.012 -6.586 -3.359 1.00 0.00 C ATOM 70 OG SER A 6 9.328 -6.962 -2.981 1.00 0.00 O ATOM 0 H SER A 6 5.555 -6.822 -3.534 1.00 0.00 H new ATOM 0 HA SER A 6 7.224 -7.308 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.606 -7.327 -4.048 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.045 -5.637 -3.895 1.00 0.00 H new ATOM 0 HG SER A 6 9.889 -7.037 -3.781 1.00 0.00 H new ATOM 76 N ILE A 7 8.170 -5.378 -0.248 1.00 0.00 N ATOM 77 CA ILE A 7 8.461 -4.319 0.730 1.00 0.00 C ATOM 78 C ILE A 7 8.802 -2.975 0.086 1.00 0.00 C ATOM 79 O ILE A 7 8.347 -1.931 0.560 1.00 0.00 O ATOM 80 CB ILE A 7 9.621 -4.726 1.665 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.325 -6.081 2.302 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.831 -3.667 2.744 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.435 -6.606 3.183 1.00 0.00 C ATOM 0 H ILE A 7 8.588 -6.277 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 7 7.540 -4.195 1.300 1.00 0.00 H new ATOM 0 HB ILE A 7 10.536 -4.805 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.413 -6.000 2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.129 -6.806 1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.652 -3.968 3.395 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.071 -2.713 2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.920 -3.563 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.145 -7.572 3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.344 -6.722 2.593 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.617 -5.903 3.996 1.00 0.00 H new ATOM 95 N VAL A 8 9.586 -3.004 -0.994 1.00 0.00 N ATOM 96 CA VAL A 8 9.997 -1.781 -1.691 1.00 0.00 C ATOM 97 C VAL A 8 8.795 -0.880 -2.005 1.00 0.00 C ATOM 98 O VAL A 8 8.891 0.347 -1.943 1.00 0.00 O ATOM 99 CB VAL A 8 10.761 -2.103 -2.998 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.124 -0.827 -3.748 1.00 0.00 C ATOM 101 CG2 VAL A 8 12.013 -2.912 -2.693 1.00 0.00 C ATOM 0 H VAL A 8 9.950 -3.863 -1.406 1.00 0.00 H new ATOM 0 HA VAL A 8 10.666 -1.247 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 8 10.106 -2.696 -3.636 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.660 -1.082 -4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.214 -0.282 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.758 -0.203 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.540 -3.131 -3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.664 -2.339 -2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.733 -3.846 -2.206 1.00 0.00 H new ATOM 111 N ALA A 9 7.660 -1.493 -2.303 1.00 0.00 N ATOM 112 CA ALA A 9 6.444 -0.753 -2.607 1.00 0.00 C ATOM 113 C ALA A 9 5.939 0.009 -1.387 1.00 0.00 C ATOM 114 O ALA A 9 5.590 1.185 -1.484 1.00 0.00 O ATOM 115 CB ALA A 9 5.365 -1.689 -3.122 1.00 0.00 C ATOM 0 H ALA A 9 7.555 -2.507 -2.341 1.00 0.00 H new ATOM 0 HA ALA A 9 6.684 -0.028 -3.385 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.463 -1.118 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.714 -2.183 -4.029 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.142 -2.439 -2.363 1.00 0.00 H new ATOM 121 N ARG A 10 5.911 -0.648 -0.233 1.00 0.00 N ATOM 122 CA ARG A 10 5.416 -0.007 0.978 1.00 0.00 C ATOM 123 C ARG A 10 6.424 1.019 1.478 1.00 0.00 C ATOM 124 O ARG A 10 6.064 1.994 2.137 1.00 0.00 O ATOM 125 CB ARG A 10 5.104 -1.040 2.063 1.00 0.00 C ATOM 126 CG ARG A 10 4.492 -0.425 3.312 1.00 0.00 C ATOM 127 CD ARG A 10 3.672 -1.430 4.104 1.00 0.00 C ATOM 128 NE ARG A 10 4.469 -2.549 4.604 1.00 0.00 N ATOM 129 CZ ARG A 10 5.181 -2.520 5.731 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.260 -1.411 6.457 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.794 -3.621 6.138 1.00 0.00 N ATOM 0 H ARG A 10 6.221 -1.612 -0.111 1.00 0.00 H new ATOM 0 HA ARG A 10 4.486 0.508 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.420 -1.787 1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.022 -1.562 2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.285 -0.027 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.858 0.415 3.028 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.200 -0.923 4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.871 -1.815 3.473 1.00 0.00 H new ATOM 0 HE ARG A 10 4.481 -3.408 4.055 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.773 -0.568 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.808 -1.403 7.317 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.719 -4.479 5.591 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.342 -3.611 6.998 1.00 0.00 H new ATOM 145 N SER A 11 7.687 0.796 1.148 1.00 0.00 N ATOM 146 CA SER A 11 8.722 1.774 1.421 1.00 0.00 C ATOM 147 C SER A 11 8.414 3.068 0.663 1.00 0.00 C ATOM 148 O SER A 11 8.465 4.159 1.231 1.00 0.00 O ATOM 149 CB SER A 11 10.092 1.224 1.018 1.00 0.00 C ATOM 150 OG SER A 11 11.138 2.076 1.447 1.00 0.00 O ATOM 0 H SER A 11 8.017 -0.054 0.691 1.00 0.00 H new ATOM 0 HA SER A 11 8.744 1.987 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.229 0.232 1.449 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.135 1.109 -0.065 1.00 0.00 H new ATOM 0 HG SER A 11 12.000 1.697 1.176 1.00 0.00 H new ATOM 156 N ASN A 12 8.041 2.930 -0.610 1.00 0.00 N ATOM 157 CA ASN A 12 7.684 4.081 -1.438 1.00 0.00 C ATOM 158 C ASN A 12 6.409 4.754 -0.937 1.00 0.00 C ATOM 159 O ASN A 12 6.156 5.924 -1.226 1.00 0.00 O ATOM 160 CB ASN A 12 7.520 3.672 -2.904 1.00 0.00 C ATOM 161 CG ASN A 12 8.838 3.650 -3.652 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.252 4.652 -4.227 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.504 2.507 -3.652 1.00 0.00 N ATOM 0 H ASN A 12 7.978 2.032 -1.090 1.00 0.00 H new ATOM 0 HA ASN A 12 8.501 4.799 -1.364 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.062 2.684 -2.953 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.838 4.365 -3.397 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.396 2.436 -4.142 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.126 1.696 -3.162 1.00 0.00 H new ATOM 170 N PHE A 13 5.605 4.014 -0.179 1.00 0.00 N ATOM 171 CA PHE A 13 4.424 4.585 0.457 1.00 0.00 C ATOM 172 C PHE A 13 4.830 5.653 1.469 1.00 0.00 C ATOM 173 O PHE A 13 4.172 6.687 1.588 1.00 0.00 O ATOM 174 CB PHE A 13 3.593 3.502 1.148 1.00 0.00 C ATOM 175 CG PHE A 13 2.476 4.048 1.995 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.461 4.799 1.424 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.439 3.805 3.359 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.432 5.301 2.198 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.414 4.303 4.138 1.00 0.00 C ATOM 180 CZ PHE A 13 0.408 5.051 3.556 1.00 0.00 C ATOM 0 H PHE A 13 5.749 3.022 0.009 1.00 0.00 H new ATOM 0 HA PHE A 13 3.813 5.043 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.173 2.840 0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.249 2.896 1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.474 4.994 0.362 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.222 3.219 3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.352 5.888 1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.398 4.109 5.200 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.396 5.440 4.163 1.00 0.00 H new ATOM 190 N ASN A 14 5.925 5.398 2.187 1.00 0.00 N ATOM 191 CA ASN A 14 6.440 6.357 3.168 1.00 0.00 C ATOM 192 C ASN A 14 6.921 7.619 2.462 1.00 0.00 C ATOM 193 O ASN A 14 6.885 8.712 3.023 1.00 0.00 O ATOM 194 CB ASN A 14 7.586 5.750 3.996 1.00 0.00 C ATOM 195 CG ASN A 14 7.120 4.714 5.014 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.044 4.001 4.713 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 7.731 4.550 6.065 1.00 0.00 N flip ATOM 0 H ASN A 14 6.471 4.540 2.109 1.00 0.00 H new ATOM 0 HA ASN A 14 5.628 6.610 3.849 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.305 5.286 3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.110 6.551 4.518 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.556 5.114 6.269 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.414 3.849 6.735 1.00 0.00 H new ATOM 204 N VAL A 15 7.353 7.455 1.218 1.00 0.00 N ATOM 205 CA VAL A 15 7.794 8.577 0.404 1.00 0.00 C ATOM 206 C VAL A 15 6.600 9.425 -0.029 1.00 0.00 C ATOM 207 O VAL A 15 6.586 10.635 0.185 1.00 0.00 O ATOM 208 CB VAL A 15 8.565 8.102 -0.848 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.086 9.288 -1.651 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.710 7.181 -0.451 1.00 0.00 C ATOM 0 H VAL A 15 7.407 6.550 0.750 1.00 0.00 H new ATOM 0 HA VAL A 15 8.466 9.177 1.017 1.00 0.00 H new ATOM 0 HB VAL A 15 7.874 7.544 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.625 8.926 -2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.248 9.907 -1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.759 9.880 -1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.242 6.856 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.396 7.716 0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.313 6.311 0.071 1.00 0.00 H new ATOM 220 N CYS A 16 5.595 8.781 -0.627 1.00 0.00 N ATOM 221 CA CYS A 16 4.395 9.479 -1.081 1.00 0.00 C ATOM 222 C CYS A 16 3.668 10.175 0.065 1.00 0.00 C ATOM 223 O CYS A 16 3.221 11.312 -0.067 1.00 0.00 O ATOM 224 CB CYS A 16 3.443 8.495 -1.758 1.00 0.00 C ATOM 225 SG CYS A 16 1.730 9.108 -1.888 1.00 0.00 S ATOM 0 H CYS A 16 5.591 7.777 -0.807 1.00 0.00 H new ATOM 0 HA CYS A 16 4.714 10.242 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.816 8.270 -2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.444 7.559 -1.199 1.00 0.00 H new ATOM 230 N ARG A 17 3.576 9.503 1.201 1.00 0.00 N ATOM 231 CA ARG A 17 2.737 9.974 2.292 1.00 0.00 C ATOM 232 C ARG A 17 3.450 11.039 3.122 1.00 0.00 C ATOM 233 O ARG A 17 2.845 11.661 3.992 1.00 0.00 O ATOM 234 CB ARG A 17 2.331 8.790 3.171 1.00 0.00 C ATOM 235 CG ARG A 17 1.096 9.044 4.013 1.00 0.00 C ATOM 236 CD ARG A 17 -0.110 9.355 3.144 1.00 0.00 C ATOM 237 NE ARG A 17 -1.326 9.523 3.937 1.00 0.00 N ATOM 238 CZ ARG A 17 -1.695 10.650 4.547 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.934 11.737 4.492 1.00 0.00 N ATOM 240 NH2 ARG A 17 -2.839 10.679 5.218 1.00 0.00 N ATOM 0 H ARG A 17 4.071 8.632 1.392 1.00 0.00 H new ATOM 0 HA ARG A 17 1.844 10.434 1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.153 7.923 2.535 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.162 8.537 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.887 8.169 4.629 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.281 9.876 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.079 10.264 2.573 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.255 8.550 2.423 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.941 8.715 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.053 11.718 3.978 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.230 12.591 4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.425 9.845 5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.132 11.535 5.689 1.00 0.00 H new ATOM 254 N LEU A 18 4.727 11.264 2.833 1.00 0.00 N ATOM 255 CA LEU A 18 5.525 12.216 3.604 1.00 0.00 C ATOM 256 C LEU A 18 5.074 13.670 3.380 1.00 0.00 C ATOM 257 O LEU A 18 4.789 14.372 4.349 1.00 0.00 O ATOM 258 CB LEU A 18 7.019 12.052 3.293 1.00 0.00 C ATOM 259 CG LEU A 18 7.960 12.971 4.081 1.00 0.00 C ATOM 260 CD1 LEU A 18 7.879 12.678 5.572 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.392 12.819 3.581 1.00 0.00 C ATOM 0 H LEU A 18 5.231 10.804 2.075 1.00 0.00 H new ATOM 0 HA LEU A 18 5.363 11.991 4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.302 11.018 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.173 12.229 2.229 1.00 0.00 H new ATOM 0 HG LEU A 18 7.645 14.002 3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.555 13.342 6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.859 12.839 5.920 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.165 11.642 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.048 13.478 4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.715 11.786 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.439 13.085 2.525 1.00 0.00 H new ATOM 273 N PRO A 19 4.990 14.158 2.116 1.00 0.00 N ATOM 274 CA PRO A 19 4.605 15.548 1.833 1.00 0.00 C ATOM 275 C PRO A 19 3.105 15.786 1.975 1.00 0.00 C ATOM 276 O PRO A 19 2.619 16.897 1.759 1.00 0.00 O ATOM 277 CB PRO A 19 5.036 15.763 0.371 1.00 0.00 C ATOM 278 CG PRO A 19 5.775 14.526 -0.029 1.00 0.00 C ATOM 279 CD PRO A 19 5.273 13.435 0.868 1.00 0.00 C ATOM 0 HA PRO A 19 5.073 16.237 2.537 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.170 15.925 -0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.671 16.644 0.277 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.593 14.284 -1.076 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.851 14.660 0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.381 12.956 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.018 12.652 1.012 1.00 0.00 H new ATOM 287 N GLY A 20 2.377 14.741 2.343 1.00 0.00 N ATOM 288 CA GLY A 20 0.937 14.848 2.468 1.00 0.00 C ATOM 289 C GLY A 20 0.220 14.506 1.177 1.00 0.00 C ATOM 290 O GLY A 20 -0.951 14.843 1.002 1.00 0.00 O ATOM 0 H GLY A 20 2.758 13.820 2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.593 14.182 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.675 15.862 2.769 1.00 0.00 H new ATOM 294 N THR A 21 0.930 13.847 0.271 1.00 0.00 N ATOM 295 CA THR A 21 0.352 13.403 -0.989 1.00 0.00 C ATOM 296 C THR A 21 -0.697 12.313 -0.732 1.00 0.00 C ATOM 297 O THR A 21 -0.485 11.440 0.115 1.00 0.00 O ATOM 298 CB THR A 21 1.461 12.870 -1.921 1.00 0.00 C ATOM 299 OG1 THR A 21 2.498 13.854 -2.048 1.00 0.00 O ATOM 300 CG2 THR A 21 0.918 12.527 -3.303 1.00 0.00 C ATOM 0 H THR A 21 1.915 13.607 0.387 1.00 0.00 H new ATOM 0 HA THR A 21 -0.135 14.249 -1.473 1.00 0.00 H new ATOM 0 HB THR A 21 1.860 11.958 -1.478 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.202 13.513 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.728 12.155 -3.930 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.149 11.760 -3.212 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.488 13.420 -3.757 1.00 0.00 H new ATOM 308 N PRO A 22 -1.854 12.384 -1.426 1.00 0.00 N ATOM 309 CA PRO A 22 -2.941 11.407 -1.283 1.00 0.00 C ATOM 310 C PRO A 22 -2.457 9.958 -1.340 1.00 0.00 C ATOM 311 O PRO A 22 -1.888 9.512 -2.341 1.00 0.00 O ATOM 312 CB PRO A 22 -3.842 11.710 -2.473 1.00 0.00 C ATOM 313 CG PRO A 22 -3.629 13.155 -2.750 1.00 0.00 C ATOM 314 CD PRO A 22 -2.194 13.440 -2.400 1.00 0.00 C ATOM 0 HA PRO A 22 -3.433 11.495 -0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.578 11.098 -3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.887 11.501 -2.242 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.828 13.385 -3.797 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.305 13.770 -2.155 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.551 13.396 -3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.077 14.434 -1.969 1.00 0.00 H new ATOM 322 N GLU A 23 -2.716 9.224 -0.265 1.00 0.00 N ATOM 323 CA GLU A 23 -2.235 7.856 -0.123 1.00 0.00 C ATOM 324 C GLU A 23 -2.977 6.906 -1.059 1.00 0.00 C ATOM 325 O GLU A 23 -2.397 5.938 -1.553 1.00 0.00 O ATOM 326 CB GLU A 23 -2.373 7.389 1.328 1.00 0.00 C ATOM 327 CG GLU A 23 -3.768 7.562 1.910 1.00 0.00 C ATOM 328 CD GLU A 23 -3.830 7.186 3.377 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.501 8.043 4.227 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.196 6.037 3.683 1.00 0.00 O ATOM 0 H GLU A 23 -3.262 9.558 0.529 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.181 7.843 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.095 6.337 1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.664 7.941 1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.084 8.598 1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.472 6.947 1.349 1.00 0.00 H new ATOM 337 N ALA A 24 -4.250 7.196 -1.315 1.00 0.00 N ATOM 338 CA ALA A 24 -5.063 6.342 -2.171 1.00 0.00 C ATOM 339 C ALA A 24 -4.596 6.421 -3.617 1.00 0.00 C ATOM 340 O ALA A 24 -4.596 5.418 -4.336 1.00 0.00 O ATOM 341 CB ALA A 24 -6.531 6.717 -2.079 1.00 0.00 C ATOM 0 H ALA A 24 -4.737 8.011 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.945 5.317 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.115 6.064 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.871 6.604 -1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.662 7.752 -2.393 1.00 0.00 H new ATOM 347 N LEU A 25 -4.201 7.615 -4.034 1.00 0.00 N ATOM 348 CA LEU A 25 -3.676 7.837 -5.361 1.00 0.00 C ATOM 349 C LEU A 25 -2.405 7.021 -5.569 1.00 0.00 C ATOM 350 O LEU A 25 -2.267 6.314 -6.569 1.00 0.00 O ATOM 351 CB LEU A 25 -3.401 9.333 -5.546 1.00 0.00 C ATOM 352 CG LEU A 25 -2.548 9.693 -6.754 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.306 9.450 -8.051 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.077 11.137 -6.671 1.00 0.00 C ATOM 0 H LEU A 25 -4.238 8.455 -3.456 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.405 7.514 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.355 9.854 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.908 9.709 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.671 9.045 -6.749 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.673 9.716 -8.898 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.581 8.398 -8.120 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.207 10.063 -8.066 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.469 11.372 -7.545 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.941 11.800 -6.641 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.483 11.274 -5.768 1.00 0.00 H new ATOM 366 N CYS A 26 -1.492 7.109 -4.613 1.00 0.00 N ATOM 367 CA CYS A 26 -0.249 6.355 -4.675 1.00 0.00 C ATOM 368 C CYS A 26 -0.510 4.854 -4.575 1.00 0.00 C ATOM 369 O CYS A 26 0.138 4.065 -5.260 1.00 0.00 O ATOM 370 CB CYS A 26 0.705 6.829 -3.580 1.00 0.00 C ATOM 371 SG CYS A 26 1.155 8.582 -3.753 1.00 0.00 S ATOM 0 H CYS A 26 -1.589 7.696 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 26 0.221 6.536 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.241 6.671 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.610 6.222 -3.604 1.00 0.00 H new ATOM 376 N ALA A 27 -1.481 4.464 -3.755 1.00 0.00 N ATOM 377 CA ALA A 27 -1.849 3.055 -3.607 1.00 0.00 C ATOM 378 C ALA A 27 -2.262 2.440 -4.939 1.00 0.00 C ATOM 379 O ALA A 27 -2.023 1.261 -5.197 1.00 0.00 O ATOM 380 CB ALA A 27 -2.978 2.905 -2.606 1.00 0.00 C ATOM 0 H ALA A 27 -2.030 5.104 -3.180 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.968 2.525 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.240 1.851 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.660 3.292 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.848 3.464 -2.952 1.00 0.00 H new ATOM 386 N THR A 28 -2.869 3.257 -5.783 1.00 0.00 N ATOM 387 CA THR A 28 -3.356 2.801 -7.072 1.00 0.00 C ATOM 388 C THR A 28 -2.204 2.624 -8.063 1.00 0.00 C ATOM 389 O THR A 28 -2.267 1.792 -8.969 1.00 0.00 O ATOM 390 CB THR A 28 -4.389 3.799 -7.635 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.404 4.061 -6.653 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.045 3.252 -8.891 1.00 0.00 C ATOM 0 H THR A 28 -3.037 4.246 -5.596 1.00 0.00 H new ATOM 0 HA THR A 28 -3.836 1.833 -6.929 1.00 0.00 H new ATOM 0 HB THR A 28 -3.864 4.722 -7.883 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.019 4.577 -5.914 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.769 3.975 -9.268 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.284 3.072 -9.650 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.554 2.317 -8.658 1.00 0.00 H new ATOM 400 N TYR A 29 -1.146 3.399 -7.872 1.00 0.00 N ATOM 401 CA TYR A 29 -0.006 3.364 -8.775 1.00 0.00 C ATOM 402 C TYR A 29 1.042 2.361 -8.294 1.00 0.00 C ATOM 403 O TYR A 29 1.671 1.676 -9.097 1.00 0.00 O ATOM 404 CB TYR A 29 0.609 4.757 -8.879 1.00 0.00 C ATOM 405 CG TYR A 29 1.297 5.016 -10.197 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.561 5.334 -11.331 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.680 4.944 -10.308 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.182 5.568 -12.537 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.309 5.179 -11.515 1.00 0.00 C ATOM 410 CZ TYR A 29 2.553 5.490 -12.626 1.00 0.00 C ATOM 411 OH TYR A 29 3.167 5.726 -13.832 1.00 0.00 O ATOM 0 H TYR A 29 -1.054 4.059 -7.100 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.352 3.046 -9.759 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.173 5.502 -8.734 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.328 4.889 -8.071 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.515 5.399 -11.266 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.272 4.701 -9.438 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.595 5.812 -13.410 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.385 5.120 -11.588 1.00 0.00 H new ATOM 0 HH TYR A 29 4.137 5.633 -13.729 1.00 0.00 H new ATOM 421 N THR A 30 1.209 2.272 -6.983 1.00 0.00 N ATOM 422 CA THR A 30 2.215 1.398 -6.399 1.00 0.00 C ATOM 423 C THR A 30 1.662 -0.023 -6.228 1.00 0.00 C ATOM 424 O THR A 30 2.416 -0.982 -6.057 1.00 0.00 O ATOM 425 CB THR A 30 2.704 1.965 -5.047 1.00 0.00 C ATOM 426 OG1 THR A 30 2.707 3.398 -5.094 1.00 0.00 O ATOM 427 CG2 THR A 30 4.115 1.499 -4.735 1.00 0.00 C ATOM 0 H THR A 30 0.659 2.796 -6.302 1.00 0.00 H new ATOM 0 HA THR A 30 3.067 1.350 -7.077 1.00 0.00 H new ATOM 0 HB THR A 30 2.026 1.606 -4.273 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.823 3.735 -4.840 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.432 1.914 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.136 0.410 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.792 1.838 -5.519 1.00 0.00 H new ATOM 435 N GLY A 31 0.336 -0.146 -6.283 1.00 0.00 N ATOM 436 CA GLY A 31 -0.297 -1.453 -6.301 1.00 0.00 C ATOM 437 C GLY A 31 -0.500 -2.043 -4.920 1.00 0.00 C ATOM 438 O GLY A 31 -0.329 -3.244 -4.725 1.00 0.00 O ATOM 0 H GLY A 31 -0.312 0.641 -6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.263 -1.374 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.312 -2.135 -6.893 1.00 0.00 H new ATOM 442 N CYS A 32 -0.886 -1.209 -3.967 1.00 0.00 N ATOM 443 CA CYS A 32 -1.108 -1.665 -2.598 1.00 0.00 C ATOM 444 C CYS A 32 -2.598 -1.616 -2.267 1.00 0.00 C ATOM 445 O CYS A 32 -3.335 -0.820 -2.850 1.00 0.00 O ATOM 446 CB CYS A 32 -0.319 -0.794 -1.616 1.00 0.00 C ATOM 447 SG CYS A 32 -0.489 -1.291 0.133 1.00 0.00 S ATOM 0 H CYS A 32 -1.053 -0.213 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.760 -2.694 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.736 -0.823 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.647 0.240 -1.721 1.00 0.00 H new ATOM 452 N ILE A 33 -3.044 -2.463 -1.343 1.00 0.00 N ATOM 453 CA ILE A 33 -4.448 -2.464 -0.943 1.00 0.00 C ATOM 454 C ILE A 33 -4.586 -2.052 0.516 1.00 0.00 C ATOM 455 O ILE A 33 -3.855 -2.531 1.387 1.00 0.00 O ATOM 456 CB ILE A 33 -5.137 -3.834 -1.159 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.377 -4.952 -0.434 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.260 -4.140 -2.645 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.029 -6.315 -0.545 1.00 0.00 C ATOM 0 H ILE A 33 -2.462 -3.149 -0.862 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.950 -1.741 -1.585 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.139 -3.781 -0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.366 -5.011 -0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.285 -4.690 0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.746 -5.106 -2.778 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.855 -3.365 -3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.267 -4.168 -3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.431 -7.050 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.030 -6.276 -0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.097 -6.602 -1.594 1.00 0.00 H new ATOM 471 N ILE A 34 -5.523 -1.159 0.780 1.00 0.00 N ATOM 472 CA ILE A 34 -5.745 -0.659 2.124 1.00 0.00 C ATOM 473 C ILE A 34 -7.163 -0.977 2.568 1.00 0.00 C ATOM 474 O ILE A 34 -8.111 -0.272 2.217 1.00 0.00 O ATOM 475 CB ILE A 34 -5.503 0.862 2.212 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.104 1.189 1.680 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.665 1.344 3.650 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.814 2.669 1.542 1.00 0.00 C ATOM 0 H ILE A 34 -6.146 -0.763 0.076 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.032 -1.153 2.784 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.241 1.381 1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.363 0.747 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.979 0.715 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.491 2.419 3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.675 1.125 3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.945 0.833 4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.803 2.807 1.159 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.528 3.117 0.851 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.902 3.149 2.516 1.00 0.00 H new ATOM 490 N ILE A 35 -7.303 -2.057 3.315 1.00 0.00 N ATOM 491 CA ILE A 35 -8.607 -2.482 3.798 1.00 0.00 C ATOM 492 C ILE A 35 -8.688 -2.368 5.314 1.00 0.00 C ATOM 493 O ILE A 35 -7.667 -2.401 5.999 1.00 0.00 O ATOM 494 CB ILE A 35 -8.915 -3.935 3.375 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.886 -4.904 3.970 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.944 -4.047 1.858 1.00 0.00 C ATOM 497 CD1 ILE A 35 -8.149 -6.352 3.624 1.00 0.00 C ATOM 0 H ILE A 35 -6.530 -2.657 3.601 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.349 -1.821 3.349 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.897 -4.207 3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.893 -4.629 3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.879 -4.793 5.054 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.162 -5.076 1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.716 -3.389 1.459 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.975 -3.756 1.453 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.382 -6.980 4.078 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.128 -6.644 4.003 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.126 -6.477 2.541 1.00 0.00 H new ATOM 509 N PRO A 36 -9.902 -2.216 5.861 1.00 0.00 N ATOM 510 CA PRO A 36 -10.126 -2.165 7.300 1.00 0.00 C ATOM 511 C PRO A 36 -10.225 -3.565 7.905 1.00 0.00 C ATOM 512 O PRO A 36 -10.654 -3.733 9.044 1.00 0.00 O ATOM 513 CB PRO A 36 -11.464 -1.416 7.434 1.00 0.00 C ATOM 514 CG PRO A 36 -11.942 -1.148 6.038 1.00 0.00 C ATOM 515 CD PRO A 36 -11.161 -2.057 5.132 1.00 0.00 C ATOM 0 HA PRO A 36 -9.307 -1.678 7.829 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.190 -2.014 7.985 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.334 -0.485 7.985 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.011 -1.341 5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.784 -0.104 5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.666 -3.011 4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.008 -1.616 4.147 1.00 0.00 H new ATOM 523 N GLY A 37 -9.818 -4.566 7.133 1.00 0.00 N ATOM 524 CA GLY A 37 -9.881 -5.934 7.598 1.00 0.00 C ATOM 525 C GLY A 37 -8.508 -6.523 7.836 1.00 0.00 C ATOM 526 O GLY A 37 -7.491 -5.889 7.549 1.00 0.00 O ATOM 0 H GLY A 37 -9.445 -4.451 6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.457 -5.975 8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.412 -6.541 6.865 1.00 0.00 H new ATOM 530 N ALA A 38 -8.480 -7.747 8.338 1.00 0.00 N ATOM 531 CA ALA A 38 -7.234 -8.401 8.707 1.00 0.00 C ATOM 532 C ALA A 38 -6.854 -9.468 7.691 1.00 0.00 C ATOM 533 O ALA A 38 -5.697 -9.886 7.617 1.00 0.00 O ATOM 534 CB ALA A 38 -7.353 -9.017 10.092 1.00 0.00 C ATOM 0 H ALA A 38 -9.313 -8.312 8.500 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.447 -7.647 8.719 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.414 -9.503 10.356 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.574 -8.236 10.820 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.156 -9.754 10.095 1.00 0.00 H new ATOM 540 N THR A 39 -7.835 -9.917 6.914 1.00 0.00 N ATOM 541 CA THR A 39 -7.604 -10.963 5.932 1.00 0.00 C ATOM 542 C THR A 39 -6.924 -10.416 4.679 1.00 0.00 C ATOM 543 O THR A 39 -7.574 -9.902 3.768 1.00 0.00 O ATOM 544 CB THR A 39 -8.922 -11.670 5.547 1.00 0.00 C ATOM 545 OG1 THR A 39 -9.574 -12.169 6.724 1.00 0.00 O ATOM 546 CG2 THR A 39 -8.672 -12.823 4.584 1.00 0.00 C ATOM 0 H THR A 39 -8.794 -9.572 6.947 1.00 0.00 H new ATOM 0 HA THR A 39 -6.938 -11.691 6.395 1.00 0.00 H new ATOM 0 HB THR A 39 -9.560 -10.937 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.410 -12.614 6.471 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.620 -13.299 4.333 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.205 -12.443 3.675 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.012 -13.553 5.054 1.00 0.00 H new ATOM 554 N CYS A 40 -5.605 -10.482 4.677 1.00 0.00 N ATOM 555 CA CYS A 40 -4.817 -10.175 3.499 1.00 0.00 C ATOM 556 C CYS A 40 -4.164 -11.451 2.981 1.00 0.00 C ATOM 557 O CYS A 40 -3.661 -12.253 3.768 1.00 0.00 O ATOM 558 CB CYS A 40 -3.748 -9.129 3.825 1.00 0.00 C ATOM 559 SG CYS A 40 -4.411 -7.478 4.231 1.00 0.00 S ATOM 0 H CYS A 40 -5.051 -10.750 5.491 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.472 -9.765 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.152 -9.485 4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.074 -9.038 2.973 1.00 0.00 H new ATOM 564 N PRO A 41 -4.178 -11.666 1.656 1.00 0.00 N ATOM 565 CA PRO A 41 -3.572 -12.850 1.043 1.00 0.00 C ATOM 566 C PRO A 41 -2.049 -12.842 1.156 1.00 0.00 C ATOM 567 O PRO A 41 -1.441 -11.804 1.417 1.00 0.00 O ATOM 568 CB PRO A 41 -4.005 -12.749 -0.424 1.00 0.00 C ATOM 569 CG PRO A 41 -4.242 -11.296 -0.645 1.00 0.00 C ATOM 570 CD PRO A 41 -4.791 -10.775 0.653 1.00 0.00 C ATOM 0 HA PRO A 41 -3.888 -13.773 1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.234 -13.131 -1.092 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.907 -13.331 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.318 -10.784 -0.913 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.945 -11.133 -1.462 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.516 -9.733 0.818 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.879 -10.826 0.680 1.00 0.00 H new ATOM 578 N GLY A 42 -1.437 -13.999 0.935 1.00 0.00 N ATOM 579 CA GLY A 42 0.004 -14.120 1.058 1.00 0.00 C ATOM 580 C GLY A 42 0.741 -13.449 -0.082 1.00 0.00 C ATOM 581 O GLY A 42 1.947 -13.224 -0.003 1.00 0.00 O ATOM 0 H GLY A 42 -1.916 -14.860 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.323 -13.679 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.275 -15.175 1.091 1.00 0.00 H new ATOM 585 N ASP A 43 0.009 -13.147 -1.147 1.00 0.00 N ATOM 586 CA ASP A 43 0.569 -12.451 -2.301 1.00 0.00 C ATOM 587 C ASP A 43 0.893 -11.003 -1.941 1.00 0.00 C ATOM 588 O ASP A 43 1.995 -10.517 -2.190 1.00 0.00 O ATOM 589 CB ASP A 43 -0.421 -12.492 -3.465 1.00 0.00 C ATOM 590 CG ASP A 43 0.166 -11.940 -4.750 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.969 -12.652 -5.390 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.178 -10.802 -5.123 1.00 0.00 O ATOM 0 H ASP A 43 -0.981 -13.375 -1.236 1.00 0.00 H new ATOM 0 HA ASP A 43 1.490 -12.951 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.741 -13.521 -3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.310 -11.920 -3.201 1.00 0.00 H new ATOM 597 N TYR A 44 -0.069 -10.332 -1.327 1.00 0.00 N ATOM 598 CA TYR A 44 0.113 -8.954 -0.899 1.00 0.00 C ATOM 599 C TYR A 44 0.303 -8.898 0.609 1.00 0.00 C ATOM 600 O TYR A 44 -0.540 -8.371 1.336 1.00 0.00 O ATOM 601 CB TYR A 44 -1.082 -8.081 -1.303 1.00 0.00 C ATOM 602 CG TYR A 44 -1.192 -7.820 -2.791 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.393 -6.862 -3.409 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.099 -8.523 -3.576 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.494 -6.616 -4.764 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.206 -8.279 -4.933 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.402 -7.326 -5.519 1.00 0.00 C ATOM 608 OH TYR A 44 -1.509 -7.075 -6.867 1.00 0.00 O ATOM 0 H TYR A 44 -0.987 -10.721 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 44 1.002 -8.564 -1.394 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.999 -8.562 -0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.011 -7.126 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.317 -6.302 -2.819 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.730 -9.271 -3.119 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.135 -5.871 -5.229 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.916 -8.832 -5.530 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.193 -7.659 -7.255 1.00 0.00 H new ATOM 618 N ALA A 45 1.396 -9.475 1.076 1.00 0.00 N ATOM 619 CA ALA A 45 1.700 -9.491 2.495 1.00 0.00 C ATOM 620 C ALA A 45 3.141 -9.071 2.744 1.00 0.00 C ATOM 621 O ALA A 45 4.046 -9.905 2.790 1.00 0.00 O ATOM 622 CB ALA A 45 1.433 -10.870 3.076 1.00 0.00 C ATOM 0 H ALA A 45 2.090 -9.940 0.491 1.00 0.00 H new ATOM 0 HA ALA A 45 1.050 -8.773 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.665 -10.867 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.383 -11.128 2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.059 -11.605 2.570 1.00 0.00 H new ATOM 628 N ASN A 46 3.345 -7.771 2.872 1.00 0.00 N ATOM 629 CA ASN A 46 4.658 -7.217 3.167 1.00 0.00 C ATOM 630 C ASN A 46 4.515 -5.909 3.930 1.00 0.00 C ATOM 631 O ASN A 46 4.917 -5.866 5.109 1.00 0.00 O ATOM 632 CB ASN A 46 5.467 -7.002 1.887 1.00 0.00 C ATOM 633 CG ASN A 46 6.588 -8.011 1.722 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.013 -8.318 0.603 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.077 -8.540 2.834 1.00 0.00 N ATOM 636 OXT ASN A 46 3.976 -4.939 3.360 1.00 0.00 O ATOM 0 H ASN A 46 2.609 -7.071 2.775 1.00 0.00 H new ATOM 0 HA ASN A 46 5.197 -7.932 3.788 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.800 -7.063 1.027 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.888 -5.996 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.830 -9.226 2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.700 -8.261 3.740 1.00 0.00 H new TER 643 ASN A 46