USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 337 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 GLU N :NH3+ -160:sc= -0.0104 (180deg=-0.0914) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0975) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.612 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.217 (180deg=-0.989) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -123:sc= -0.131 (180deg=-0.658) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.478 USER MOD Single : A 33 ASN :FLIP amide:sc= -0.171 F(o=-0.78,f=-0.17) USER MOD Single : A 37 THR OG1 : rot -100:sc= -1.35! USER MOD Single : A 42 MET CE :methyl -160:sc= -0.0151 (180deg=-0.707) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.029 -21.205 -19.024 1.00 0.00 N ATOM 2 CA GLU A 1 0.780 -21.143 -18.214 1.00 0.00 C ATOM 3 C GLU A 1 0.290 -19.695 -18.143 1.00 0.00 C ATOM 4 O GLU A 1 0.890 -18.859 -17.496 1.00 0.00 O ATOM 5 CB GLU A 1 1.060 -21.658 -16.802 1.00 0.00 C ATOM 6 CG GLU A 1 1.299 -23.169 -16.848 1.00 0.00 C ATOM 7 CD GLU A 1 2.633 -23.494 -16.173 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.483 -22.620 -16.132 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.781 -24.612 -15.707 1.00 0.00 O ATOM 0 H1 GLU A 1 2.178 -22.178 -19.359 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.945 -20.567 -19.841 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.837 -20.913 -18.438 1.00 0.00 H new ATOM 0 HA GLU A 1 0.014 -21.763 -18.680 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.932 -21.154 -16.386 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.218 -21.432 -16.147 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.487 -23.692 -16.343 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.308 -23.515 -17.881 1.00 0.00 H new ATOM 18 N ASP A 2 -0.794 -19.392 -18.802 1.00 0.00 N ATOM 19 CA ASP A 2 -1.321 -17.998 -18.771 1.00 0.00 C ATOM 20 C ASP A 2 -2.439 -17.898 -17.733 1.00 0.00 C ATOM 21 O ASP A 2 -2.328 -17.189 -16.753 1.00 0.00 O ATOM 22 CB ASP A 2 -1.871 -17.630 -20.152 1.00 0.00 C ATOM 23 CG ASP A 2 -1.384 -16.232 -20.539 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.442 -15.352 -19.697 1.00 0.00 O ATOM 25 OD2 ASP A 2 -0.962 -16.067 -21.672 1.00 0.00 O ATOM 0 H ASP A 2 -1.338 -20.049 -19.361 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.517 -17.311 -18.505 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.542 -18.359 -20.892 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.961 -17.657 -20.140 1.00 0.00 H new ATOM 30 N ASN A 3 -3.518 -18.602 -17.939 1.00 0.00 N ATOM 31 CA ASN A 3 -4.643 -18.547 -16.963 1.00 0.00 C ATOM 32 C ASN A 3 -4.088 -18.660 -15.542 1.00 0.00 C ATOM 33 O ASN A 3 -2.964 -19.073 -15.335 1.00 0.00 O ATOM 34 CB ASN A 3 -5.607 -19.705 -17.229 1.00 0.00 C ATOM 35 CG ASN A 3 -6.980 -19.148 -17.610 1.00 0.00 C ATOM 36 OD1 ASN A 3 -7.655 -18.555 -16.792 1.00 0.00 O ATOM 37 ND2 ASN A 3 -7.424 -19.314 -18.826 1.00 0.00 N ATOM 0 H ASN A 3 -3.669 -19.213 -18.741 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.174 -17.602 -17.072 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.223 -20.335 -18.031 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.691 -20.333 -16.342 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.338 -18.946 -19.090 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.857 -19.812 -19.512 1.00 0.00 H new ATOM 44 N CYS A 4 -4.866 -18.296 -14.559 1.00 0.00 N ATOM 45 CA CYS A 4 -4.380 -18.385 -13.154 1.00 0.00 C ATOM 46 C CYS A 4 -4.226 -19.856 -12.761 1.00 0.00 C ATOM 47 O CYS A 4 -3.894 -20.695 -13.576 1.00 0.00 O ATOM 48 CB CYS A 4 -5.384 -17.700 -12.219 1.00 0.00 C ATOM 49 SG CYS A 4 -6.875 -18.719 -12.065 1.00 0.00 S ATOM 0 H CYS A 4 -5.816 -17.941 -14.669 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.414 -17.886 -13.070 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.935 -17.546 -11.238 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.644 -16.716 -12.608 1.00 0.00 H new ATOM 54 N ILE A 5 -4.462 -20.177 -11.518 1.00 0.00 N ATOM 55 CA ILE A 5 -4.328 -21.593 -11.077 1.00 0.00 C ATOM 56 C ILE A 5 -5.704 -22.140 -10.693 1.00 0.00 C ATOM 57 O ILE A 5 -6.133 -22.029 -9.562 1.00 0.00 O ATOM 58 CB ILE A 5 -3.395 -21.661 -9.867 1.00 0.00 C ATOM 59 CG1 ILE A 5 -2.203 -20.729 -10.089 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.893 -23.095 -9.692 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.241 -20.842 -8.905 1.00 0.00 C ATOM 0 H ILE A 5 -4.742 -19.520 -10.790 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.915 -22.191 -11.889 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.936 -21.352 -8.973 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.690 -20.991 -11.014 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.547 -19.700 -10.195 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.228 -23.145 -8.830 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.742 -23.761 -9.535 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.351 -23.403 -10.586 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.391 -20.178 -9.062 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.758 -20.559 -7.988 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.888 -21.870 -8.820 1.00 0.00 H new ATOM 73 N ALA A 6 -6.400 -22.730 -11.626 1.00 0.00 N ATOM 74 CA ALA A 6 -7.748 -23.284 -11.313 1.00 0.00 C ATOM 75 C ALA A 6 -7.683 -24.813 -11.295 1.00 0.00 C ATOM 76 O ALA A 6 -8.610 -25.488 -11.693 1.00 0.00 O ATOM 77 CB ALA A 6 -8.745 -22.830 -12.381 1.00 0.00 C ATOM 0 H ALA A 6 -6.094 -22.852 -12.591 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.070 -22.924 -10.336 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.731 -23.234 -12.153 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.793 -21.741 -12.394 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.422 -23.191 -13.357 1.00 0.00 H new ATOM 83 N GLU A 7 -6.593 -25.362 -10.836 1.00 0.00 N ATOM 84 CA GLU A 7 -6.466 -26.846 -10.793 1.00 0.00 C ATOM 85 C GLU A 7 -6.374 -27.305 -9.338 1.00 0.00 C ATOM 86 O GLU A 7 -6.169 -26.513 -8.441 1.00 0.00 O ATOM 87 CB GLU A 7 -5.201 -27.270 -11.540 1.00 0.00 C ATOM 88 CG GLU A 7 -5.575 -27.751 -12.943 1.00 0.00 C ATOM 89 CD GLU A 7 -4.542 -27.241 -13.949 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.652 -26.515 -13.539 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.658 -27.584 -15.114 1.00 0.00 O ATOM 0 H GLU A 7 -5.784 -24.847 -10.489 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.337 -27.300 -11.265 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.506 -26.433 -11.604 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.693 -28.065 -10.995 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.615 -28.840 -12.967 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.568 -27.390 -13.210 1.00 0.00 H new ATOM 98 N ASP A 8 -6.530 -28.578 -9.094 1.00 0.00 N ATOM 99 CA ASP A 8 -6.448 -29.077 -7.692 1.00 0.00 C ATOM 100 C ASP A 8 -5.082 -28.718 -7.110 1.00 0.00 C ATOM 101 O ASP A 8 -4.053 -29.074 -7.650 1.00 0.00 O ATOM 102 CB ASP A 8 -6.624 -30.597 -7.670 1.00 0.00 C ATOM 103 CG ASP A 8 -5.956 -31.209 -8.903 1.00 0.00 C ATOM 104 OD1 ASP A 8 -4.738 -31.262 -8.926 1.00 0.00 O ATOM 105 OD2 ASP A 8 -6.674 -31.612 -9.803 1.00 0.00 O ATOM 0 H ASP A 8 -6.710 -29.291 -9.801 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.237 -28.616 -7.098 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.184 -31.011 -6.763 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.684 -30.850 -7.655 1.00 0.00 H new ATOM 110 N TYR A 9 -5.062 -28.015 -6.014 1.00 0.00 N ATOM 111 CA TYR A 9 -3.762 -27.632 -5.397 1.00 0.00 C ATOM 112 C TYR A 9 -2.795 -27.158 -6.481 1.00 0.00 C ATOM 113 O TYR A 9 -1.599 -27.338 -6.377 1.00 0.00 O ATOM 114 CB TYR A 9 -3.134 -28.825 -4.658 1.00 0.00 C ATOM 115 CG TYR A 9 -4.107 -30.002 -4.599 1.00 0.00 C ATOM 116 CD1 TYR A 9 -5.389 -29.832 -4.121 1.00 0.00 C ATOM 117 CD2 TYR A 9 -3.703 -31.257 -4.998 1.00 0.00 C ATOM 118 CE1 TYR A 9 -6.254 -30.901 -4.040 1.00 0.00 C ATOM 119 CE2 TYR A 9 -4.568 -32.330 -4.919 1.00 0.00 C ATOM 120 CZ TYR A 9 -5.851 -32.160 -4.438 1.00 0.00 C ATOM 121 OH TYR A 9 -6.718 -33.231 -4.358 1.00 0.00 O ATOM 0 H TYR A 9 -5.891 -27.688 -5.517 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.949 -26.830 -4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.218 -29.130 -5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.856 -28.527 -3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.718 -28.852 -3.807 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.702 -31.403 -5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.255 -30.753 -3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.239 -33.309 -5.235 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.269 -34.040 -4.681 1.00 0.00 H new ATOM 131 N GLY A 10 -3.296 -26.557 -7.523 1.00 0.00 N ATOM 132 CA GLY A 10 -2.394 -26.076 -8.607 1.00 0.00 C ATOM 133 C GLY A 10 -1.183 -25.377 -7.981 1.00 0.00 C ATOM 134 O GLY A 10 -1.325 -24.518 -7.135 1.00 0.00 O ATOM 0 H GLY A 10 -4.289 -26.378 -7.672 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.067 -26.914 -9.223 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.928 -25.388 -9.262 1.00 0.00 H new ATOM 138 N LYS A 11 0.004 -25.745 -8.392 1.00 0.00 N ATOM 139 CA LYS A 11 1.238 -25.114 -7.829 1.00 0.00 C ATOM 140 C LYS A 11 1.000 -23.624 -7.564 1.00 0.00 C ATOM 141 O LYS A 11 0.473 -22.912 -8.396 1.00 0.00 O ATOM 142 CB LYS A 11 2.387 -25.271 -8.826 1.00 0.00 C ATOM 143 CG LYS A 11 3.592 -25.900 -8.122 1.00 0.00 C ATOM 144 CD LYS A 11 4.703 -24.857 -7.982 1.00 0.00 C ATOM 145 CE LYS A 11 5.317 -24.579 -9.356 1.00 0.00 C ATOM 146 NZ LYS A 11 6.237 -25.692 -9.723 1.00 0.00 N ATOM 0 H LYS A 11 0.173 -26.461 -9.099 1.00 0.00 H new ATOM 0 HA LYS A 11 1.489 -25.606 -6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.074 -25.896 -9.662 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.660 -24.300 -9.239 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.300 -26.270 -7.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.953 -26.757 -8.691 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.301 -23.937 -7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.469 -25.216 -7.295 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.531 -24.481 -10.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.860 -23.634 -9.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.817 -25.409 -10.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.857 -25.910 -8.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.681 -26.535 -9.970 1.00 0.00 H new ATOM 160 N CYS A 12 1.386 -23.150 -6.409 1.00 0.00 N ATOM 161 CA CYS A 12 1.184 -21.710 -6.088 1.00 0.00 C ATOM 162 C CYS A 12 2.533 -21.070 -5.757 1.00 0.00 C ATOM 163 O CYS A 12 3.568 -21.701 -5.845 1.00 0.00 O ATOM 164 CB CYS A 12 0.249 -21.579 -4.883 1.00 0.00 C ATOM 165 SG CYS A 12 0.633 -22.874 -3.679 1.00 0.00 S ATOM 0 H CYS A 12 1.833 -23.699 -5.675 1.00 0.00 H new ATOM 0 HA CYS A 12 0.741 -21.206 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.363 -20.596 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.789 -21.662 -5.204 1.00 0.00 H new ATOM 170 N THR A 13 2.532 -19.822 -5.377 1.00 0.00 N ATOM 171 CA THR A 13 3.815 -19.145 -5.041 1.00 0.00 C ATOM 172 C THR A 13 3.533 -17.912 -4.181 1.00 0.00 C ATOM 173 O THR A 13 2.620 -17.155 -4.445 1.00 0.00 O ATOM 174 CB THR A 13 4.518 -18.717 -6.331 1.00 0.00 C ATOM 175 OG1 THR A 13 3.993 -19.458 -7.423 1.00 0.00 O ATOM 176 CG2 THR A 13 6.020 -18.978 -6.207 1.00 0.00 C ATOM 0 H THR A 13 1.698 -19.242 -5.285 1.00 0.00 H new ATOM 0 HA THR A 13 4.455 -19.833 -4.489 1.00 0.00 H new ATOM 0 HB THR A 13 4.351 -17.653 -6.501 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.441 -19.184 -8.250 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.519 -18.673 -7.126 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.421 -18.407 -5.370 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.192 -20.041 -6.036 1.00 0.00 H new ATOM 184 N TRP A 14 4.308 -17.705 -3.152 1.00 0.00 N ATOM 185 CA TRP A 14 4.082 -16.520 -2.277 1.00 0.00 C ATOM 186 C TRP A 14 4.617 -15.266 -2.971 1.00 0.00 C ATOM 187 O TRP A 14 5.737 -14.853 -2.750 1.00 0.00 O ATOM 188 CB TRP A 14 4.813 -16.720 -0.949 1.00 0.00 C ATOM 189 CG TRP A 14 4.749 -18.196 -0.551 1.00 0.00 C ATOM 190 CD1 TRP A 14 3.622 -18.920 -0.459 1.00 0.00 C ATOM 191 CD2 TRP A 14 5.801 -18.953 -0.249 1.00 0.00 C ATOM 192 NE1 TRP A 14 4.053 -20.129 -0.093 1.00 0.00 N ATOM 193 CE2 TRP A 14 5.397 -20.238 0.061 1.00 0.00 C ATOM 194 CE3 TRP A 14 7.142 -18.626 -0.214 1.00 0.00 C ATOM 195 CZ2 TRP A 14 6.333 -21.192 0.405 1.00 0.00 C ATOM 196 CZ3 TRP A 14 8.077 -19.580 0.131 1.00 0.00 C ATOM 197 CH2 TRP A 14 7.673 -20.863 0.440 1.00 0.00 C ATOM 0 H TRP A 14 5.087 -18.304 -2.879 1.00 0.00 H new ATOM 0 HA TRP A 14 3.015 -16.404 -2.089 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.851 -16.402 -1.041 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.358 -16.103 -0.174 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.606 -18.600 -0.639 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.419 -20.913 0.060 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.459 -17.623 -0.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.017 -22.196 0.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.126 -19.323 0.159 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.405 -21.610 0.709 1.00 0.00 H new ATOM 208 N GLY A 15 3.824 -14.659 -3.811 1.00 0.00 N ATOM 209 CA GLY A 15 4.286 -13.432 -4.519 1.00 0.00 C ATOM 210 C GLY A 15 4.153 -13.637 -6.029 1.00 0.00 C ATOM 211 O GLY A 15 4.156 -12.694 -6.796 1.00 0.00 O ATOM 0 H GLY A 15 2.876 -14.960 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.694 -12.572 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.323 -13.218 -4.260 1.00 0.00 H new ATOM 215 N GLY A 16 4.036 -14.862 -6.463 1.00 0.00 N ATOM 216 CA GLY A 16 3.903 -15.126 -7.923 1.00 0.00 C ATOM 217 C GLY A 16 2.423 -15.102 -8.310 1.00 0.00 C ATOM 218 O GLY A 16 1.707 -14.167 -8.008 1.00 0.00 O ATOM 0 H GLY A 16 4.027 -15.691 -5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.451 -14.375 -8.491 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.339 -16.094 -8.170 1.00 0.00 H new ATOM 222 N THR A 17 1.958 -16.123 -8.976 1.00 0.00 N ATOM 223 CA THR A 17 0.525 -16.158 -9.383 1.00 0.00 C ATOM 224 C THR A 17 -0.301 -16.821 -8.279 1.00 0.00 C ATOM 225 O THR A 17 -0.255 -18.021 -8.092 1.00 0.00 O ATOM 226 CB THR A 17 0.381 -16.957 -10.679 1.00 0.00 C ATOM 227 OG1 THR A 17 0.997 -16.247 -11.743 1.00 0.00 O ATOM 228 CG2 THR A 17 -1.102 -17.164 -10.991 1.00 0.00 C ATOM 0 H THR A 17 2.509 -16.935 -9.256 1.00 0.00 H new ATOM 0 HA THR A 17 0.168 -15.141 -9.544 1.00 0.00 H new ATOM 0 HB THR A 17 0.864 -17.927 -10.563 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.907 -16.759 -12.574 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.203 -17.734 -11.915 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.573 -17.711 -10.174 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.588 -16.195 -11.107 1.00 0.00 H new ATOM 236 N LYS A 18 -1.056 -16.051 -7.545 1.00 0.00 N ATOM 237 CA LYS A 18 -1.883 -16.640 -6.455 1.00 0.00 C ATOM 238 C LYS A 18 -2.877 -17.637 -7.045 1.00 0.00 C ATOM 239 O LYS A 18 -2.768 -18.042 -8.186 1.00 0.00 O ATOM 240 CB LYS A 18 -2.654 -15.530 -5.737 1.00 0.00 C ATOM 241 CG LYS A 18 -2.255 -15.504 -4.261 1.00 0.00 C ATOM 242 CD LYS A 18 -2.098 -14.054 -3.799 1.00 0.00 C ATOM 243 CE LYS A 18 -2.218 -13.988 -2.276 1.00 0.00 C ATOM 244 NZ LYS A 18 -3.592 -14.394 -1.866 1.00 0.00 N ATOM 0 H LYS A 18 -1.136 -15.040 -7.653 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.229 -17.150 -5.747 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.440 -14.566 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.727 -15.698 -5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.012 -16.008 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.320 -16.046 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.131 -13.663 -4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.862 -13.429 -4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.481 -14.644 -1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.007 -12.977 -1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.865 -13.876 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.262 -14.174 -2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.609 -15.416 -1.674 1.00 0.00 H new ATOM 258 N CYS A 19 -3.844 -18.036 -6.271 1.00 0.00 N ATOM 259 CA CYS A 19 -4.854 -19.009 -6.774 1.00 0.00 C ATOM 260 C CYS A 19 -6.098 -18.245 -7.238 1.00 0.00 C ATOM 261 O CYS A 19 -6.184 -17.042 -7.097 1.00 0.00 O ATOM 262 CB CYS A 19 -5.229 -19.983 -5.652 1.00 0.00 C ATOM 263 SG CYS A 19 -4.820 -21.675 -6.156 1.00 0.00 S ATOM 0 H CYS A 19 -3.980 -17.730 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.441 -19.572 -7.611 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.693 -19.725 -4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.293 -19.906 -5.430 1.00 0.00 H new ATOM 268 N CYS A 20 -7.064 -18.931 -7.788 1.00 0.00 N ATOM 269 CA CYS A 20 -8.297 -18.233 -8.257 1.00 0.00 C ATOM 270 C CYS A 20 -9.444 -18.495 -7.284 1.00 0.00 C ATOM 271 O CYS A 20 -9.512 -19.529 -6.650 1.00 0.00 O ATOM 272 CB CYS A 20 -8.689 -18.760 -9.637 1.00 0.00 C ATOM 273 SG CYS A 20 -8.107 -17.611 -10.910 1.00 0.00 S ATOM 0 H CYS A 20 -7.053 -19.941 -7.933 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.099 -17.162 -8.310 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.256 -19.747 -9.798 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.771 -18.873 -9.701 1.00 0.00 H new ATOM 278 N ARG A 21 -10.348 -17.560 -7.155 1.00 0.00 N ATOM 279 CA ARG A 21 -11.491 -17.756 -6.224 1.00 0.00 C ATOM 280 C ARG A 21 -11.034 -17.523 -4.773 1.00 0.00 C ATOM 281 O ARG A 21 -11.837 -17.481 -3.862 1.00 0.00 O ATOM 282 CB ARG A 21 -12.053 -19.179 -6.440 1.00 0.00 C ATOM 283 CG ARG A 21 -11.925 -20.040 -5.179 1.00 0.00 C ATOM 284 CD ARG A 21 -12.831 -21.266 -5.304 1.00 0.00 C ATOM 285 NE ARG A 21 -14.158 -20.968 -4.696 1.00 0.00 N ATOM 286 CZ ARG A 21 -15.063 -20.327 -5.385 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.519 -20.837 -6.496 1.00 0.00 N ATOM 288 NH2 ARG A 21 -15.512 -19.178 -4.962 1.00 0.00 N ATOM 0 H ARG A 21 -10.342 -16.671 -7.655 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.284 -17.035 -6.424 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.101 -19.115 -6.731 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.522 -19.658 -7.263 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.890 -20.352 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.201 -19.459 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.952 -21.536 -6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.374 -22.121 -4.805 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.360 -21.265 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -15.168 -21.736 -6.826 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -16.226 -20.336 -7.034 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.156 -18.780 -4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.219 -18.677 -5.500 1.00 0.00 H new ATOM 302 N GLY A 22 -9.760 -17.351 -4.552 1.00 0.00 N ATOM 303 CA GLY A 22 -9.272 -17.122 -3.163 1.00 0.00 C ATOM 304 C GLY A 22 -8.837 -18.453 -2.547 1.00 0.00 C ATOM 305 O GLY A 22 -9.185 -18.774 -1.428 1.00 0.00 O ATOM 0 H GLY A 22 -9.037 -17.359 -5.272 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.436 -16.423 -3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.060 -16.670 -2.560 1.00 0.00 H new ATOM 309 N ARG A 23 -8.081 -19.231 -3.269 1.00 0.00 N ATOM 310 CA ARG A 23 -7.624 -20.541 -2.726 1.00 0.00 C ATOM 311 C ARG A 23 -6.252 -20.360 -2.061 1.00 0.00 C ATOM 312 O ARG A 23 -5.325 -19.888 -2.691 1.00 0.00 O ATOM 313 CB ARG A 23 -7.510 -21.546 -3.873 1.00 0.00 C ATOM 314 CG ARG A 23 -7.605 -22.967 -3.319 1.00 0.00 C ATOM 315 CD ARG A 23 -8.944 -23.583 -3.731 1.00 0.00 C ATOM 316 NE ARG A 23 -8.733 -24.998 -4.148 1.00 0.00 N ATOM 317 CZ ARG A 23 -9.717 -25.681 -4.669 1.00 0.00 C ATOM 318 NH1 ARG A 23 -10.875 -25.114 -4.873 1.00 0.00 N ATOM 319 NH2 ARG A 23 -9.541 -26.935 -4.986 1.00 0.00 N ATOM 0 H ARG A 23 -7.759 -19.017 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.339 -20.908 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.303 -21.375 -4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.563 -21.411 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.781 -23.573 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.517 -22.953 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.648 -23.539 -2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.382 -23.013 -4.550 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.819 -25.434 -4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.014 -24.134 -4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.641 -25.651 -5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.637 -27.379 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.308 -27.471 -5.393 1.00 0.00 H new ATOM 333 N PRO A 24 -6.155 -20.740 -0.808 1.00 0.00 N ATOM 334 CA PRO A 24 -4.895 -20.622 -0.051 1.00 0.00 C ATOM 335 C PRO A 24 -3.784 -21.435 -0.724 1.00 0.00 C ATOM 336 O PRO A 24 -4.031 -22.226 -1.613 1.00 0.00 O ATOM 337 CB PRO A 24 -5.215 -21.191 1.338 1.00 0.00 C ATOM 338 CG PRO A 24 -6.708 -21.605 1.346 1.00 0.00 C ATOM 339 CD PRO A 24 -7.281 -21.316 -0.052 1.00 0.00 C ATOM 0 HA PRO A 24 -4.540 -19.592 -0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.579 -22.049 1.555 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.021 -20.447 2.110 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.810 -22.662 1.590 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.255 -21.048 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.650 -22.226 -0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.119 -20.621 -0.000 1.00 0.00 H new ATOM 347 N CYS A 25 -2.564 -21.240 -0.305 1.00 0.00 N ATOM 348 CA CYS A 25 -1.431 -21.995 -0.912 1.00 0.00 C ATOM 349 C CYS A 25 -0.720 -22.798 0.183 1.00 0.00 C ATOM 350 O CYS A 25 -0.012 -22.250 1.004 1.00 0.00 O ATOM 351 CB CYS A 25 -0.447 -21.009 -1.549 1.00 0.00 C ATOM 352 SG CYS A 25 1.087 -21.868 -1.987 1.00 0.00 S ATOM 0 H CYS A 25 -2.302 -20.588 0.434 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.806 -22.674 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.891 -20.562 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.234 -20.195 -0.856 1.00 0.00 H new ATOM 357 N ARG A 26 -0.905 -24.089 0.201 1.00 0.00 N ATOM 358 CA ARG A 26 -0.240 -24.923 1.244 1.00 0.00 C ATOM 359 C ARG A 26 0.830 -25.800 0.593 1.00 0.00 C ATOM 360 O ARG A 26 1.009 -25.792 -0.608 1.00 0.00 O ATOM 361 CB ARG A 26 -1.281 -25.812 1.926 1.00 0.00 C ATOM 362 CG ARG A 26 -0.931 -25.961 3.408 1.00 0.00 C ATOM 363 CD ARG A 26 -1.334 -27.355 3.892 1.00 0.00 C ATOM 364 NE ARG A 26 -2.818 -27.438 3.983 1.00 0.00 N ATOM 365 CZ ARG A 26 -3.385 -28.528 4.424 1.00 0.00 C ATOM 366 NH1 ARG A 26 -3.301 -28.841 5.688 1.00 0.00 N ATOM 367 NH2 ARG A 26 -4.038 -29.304 3.603 1.00 0.00 N ATOM 0 H ARG A 26 -1.487 -24.603 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 26 0.225 -24.273 1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.274 -25.376 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.309 -26.791 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.138 -25.808 3.557 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.446 -25.199 3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.958 -28.113 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.887 -27.557 4.865 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.391 -26.643 3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.792 -28.234 6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.744 -29.693 6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.106 -29.059 2.615 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.480 -30.155 3.949 1.00 0.00 H new ATOM 381 N CYS A 27 1.545 -26.560 1.379 1.00 0.00 N ATOM 382 CA CYS A 27 2.604 -27.439 0.806 1.00 0.00 C ATOM 383 C CYS A 27 2.178 -28.902 0.939 1.00 0.00 C ATOM 384 O CYS A 27 1.101 -29.203 1.414 1.00 0.00 O ATOM 385 CB CYS A 27 3.919 -27.217 1.559 1.00 0.00 C ATOM 386 SG CYS A 27 5.082 -26.321 0.499 1.00 0.00 S ATOM 0 H CYS A 27 1.441 -26.610 2.392 1.00 0.00 H new ATOM 0 HA CYS A 27 2.746 -27.196 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.735 -26.653 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.346 -28.175 1.856 1.00 0.00 H new ATOM 391 N SER A 28 3.013 -29.815 0.524 1.00 0.00 N ATOM 392 CA SER A 28 2.653 -31.257 0.628 1.00 0.00 C ATOM 393 C SER A 28 3.075 -31.799 1.995 1.00 0.00 C ATOM 394 O SER A 28 3.370 -32.968 2.145 1.00 0.00 O ATOM 395 CB SER A 28 3.370 -32.041 -0.474 1.00 0.00 C ATOM 396 OG SER A 28 2.490 -33.022 -1.003 1.00 0.00 O ATOM 0 H SER A 28 3.929 -29.624 0.117 1.00 0.00 H new ATOM 0 HA SER A 28 1.575 -31.368 0.514 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.695 -31.364 -1.264 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.265 -32.517 -0.073 1.00 0.00 H new ATOM 0 HG SER A 28 2.947 -33.524 -1.710 1.00 0.00 H new ATOM 402 N MET A 29 3.107 -30.961 2.996 1.00 0.00 N ATOM 403 CA MET A 29 3.509 -31.435 4.350 1.00 0.00 C ATOM 404 C MET A 29 5.017 -31.701 4.376 1.00 0.00 C ATOM 405 O MET A 29 5.495 -32.542 5.110 1.00 0.00 O ATOM 406 CB MET A 29 2.760 -32.728 4.678 1.00 0.00 C ATOM 407 CG MET A 29 2.648 -32.882 6.196 1.00 0.00 C ATOM 408 SD MET A 29 1.219 -33.919 6.594 1.00 0.00 S ATOM 409 CE MET A 29 -0.060 -32.679 6.272 1.00 0.00 C ATOM 0 H MET A 29 2.872 -29.970 2.934 1.00 0.00 H new ATOM 0 HA MET A 29 3.264 -30.671 5.088 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.767 -32.709 4.229 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.286 -33.583 4.253 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.558 -33.330 6.595 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.542 -31.904 6.665 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.670 -32.545 7.165 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.410 -31.732 6.008 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.691 -33.013 5.449 1.00 0.00 H new ATOM 419 N ILE A 30 5.771 -30.990 3.583 1.00 0.00 N ATOM 420 CA ILE A 30 7.247 -31.208 3.567 1.00 0.00 C ATOM 421 C ILE A 30 7.961 -29.898 3.901 1.00 0.00 C ATOM 422 O ILE A 30 8.814 -29.846 4.764 1.00 0.00 O ATOM 423 CB ILE A 30 7.689 -31.693 2.183 1.00 0.00 C ATOM 424 CG1 ILE A 30 6.709 -31.195 1.117 1.00 0.00 C ATOM 425 CG2 ILE A 30 7.723 -33.222 2.169 1.00 0.00 C ATOM 426 CD1 ILE A 30 7.159 -31.690 -0.259 1.00 0.00 C ATOM 0 H ILE A 30 5.431 -30.269 2.947 1.00 0.00 H new ATOM 0 HA ILE A 30 7.504 -31.964 4.309 1.00 0.00 H new ATOM 0 HB ILE A 30 8.682 -31.301 1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.704 -31.556 1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.666 -30.106 1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.037 -33.570 1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.427 -33.577 2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.729 -33.610 2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.462 -31.336 -1.019 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.156 -31.307 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.179 -32.780 -0.265 1.00 0.00 H new ATOM 438 N GLY A 31 7.621 -28.841 3.222 1.00 0.00 N ATOM 439 CA GLY A 31 8.279 -27.532 3.497 1.00 0.00 C ATOM 440 C GLY A 31 9.033 -27.068 2.250 1.00 0.00 C ATOM 441 O GLY A 31 9.802 -26.128 2.292 1.00 0.00 O ATOM 0 H GLY A 31 6.915 -28.825 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.532 -26.790 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.968 -27.628 4.336 1.00 0.00 H new ATOM 445 N THR A 32 8.821 -27.719 1.138 1.00 0.00 N ATOM 446 CA THR A 32 9.527 -27.314 -0.110 1.00 0.00 C ATOM 447 C THR A 32 8.495 -27.021 -1.204 1.00 0.00 C ATOM 448 O THR A 32 7.913 -25.955 -1.244 1.00 0.00 O ATOM 449 CB THR A 32 10.456 -28.445 -0.559 1.00 0.00 C ATOM 450 OG1 THR A 32 9.836 -29.696 -0.297 1.00 0.00 O ATOM 451 CG2 THR A 32 11.778 -28.357 0.206 1.00 0.00 C ATOM 0 H THR A 32 8.189 -28.514 1.041 1.00 0.00 H new ATOM 0 HA THR A 32 10.118 -26.417 0.076 1.00 0.00 H new ATOM 0 HB THR A 32 10.652 -28.353 -1.627 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.428 -30.421 -0.585 1.00 0.00 H new ATOM 0 HG21 THR A 32 12.438 -29.163 -0.115 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.252 -27.397 0.003 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.586 -28.449 1.275 1.00 0.00 H new ATOM 459 N ASN A 33 8.258 -27.951 -2.092 1.00 0.00 N ATOM 460 CA ASN A 33 7.261 -27.703 -3.170 1.00 0.00 C ATOM 461 C ASN A 33 5.931 -27.309 -2.528 1.00 0.00 C ATOM 462 O ASN A 33 5.432 -27.986 -1.651 1.00 0.00 O ATOM 463 CB ASN A 33 7.072 -28.976 -3.999 1.00 0.00 C ATOM 464 CG ASN A 33 8.046 -28.965 -5.179 1.00 0.00 C ATOM 465 OD1 ASN A 33 8.163 -27.883 -5.901 1.00 0.00 O flip ATOM 466 ND2 ASN A 33 8.704 -29.949 -5.448 1.00 0.00 N flip ATOM 0 H ASN A 33 8.709 -28.865 -2.116 1.00 0.00 H new ATOM 0 HA ASN A 33 7.611 -26.902 -3.821 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.245 -29.856 -3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.046 -29.038 -4.361 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.612 -30.794 -4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.349 -29.931 -6.238 1.00 0.00 H new ATOM 473 N CYS A 34 5.346 -26.224 -2.956 1.00 0.00 N ATOM 474 CA CYS A 34 4.050 -25.801 -2.355 1.00 0.00 C ATOM 475 C CYS A 34 2.961 -25.729 -3.425 1.00 0.00 C ATOM 476 O CYS A 34 3.097 -25.049 -4.423 1.00 0.00 O ATOM 477 CB CYS A 34 4.211 -24.427 -1.712 1.00 0.00 C ATOM 478 SG CYS A 34 4.145 -24.578 0.093 1.00 0.00 S ATOM 0 H CYS A 34 5.707 -25.616 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 34 3.760 -26.534 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.160 -23.984 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.422 -23.759 -2.059 1.00 0.00 H new ATOM 483 N GLU A 35 1.880 -26.426 -3.217 1.00 0.00 N ATOM 484 CA GLU A 35 0.771 -26.406 -4.209 1.00 0.00 C ATOM 485 C GLU A 35 -0.408 -25.657 -3.589 1.00 0.00 C ATOM 486 O GLU A 35 -0.429 -25.398 -2.403 1.00 0.00 O ATOM 487 CB GLU A 35 0.333 -27.837 -4.563 1.00 0.00 C ATOM 488 CG GLU A 35 1.347 -28.856 -4.038 1.00 0.00 C ATOM 489 CD GLU A 35 2.688 -28.657 -4.748 1.00 0.00 C ATOM 490 OE1 GLU A 35 2.683 -28.120 -5.843 1.00 0.00 O ATOM 491 OE2 GLU A 35 3.698 -29.046 -4.184 1.00 0.00 O ATOM 0 H GLU A 35 1.716 -27.012 -2.398 1.00 0.00 H new ATOM 0 HA GLU A 35 1.108 -25.914 -5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.649 -28.039 -4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.236 -27.936 -5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.473 -28.738 -2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.981 -29.869 -4.207 1.00 0.00 H new ATOM 498 N CYS A 36 -1.391 -25.305 -4.368 1.00 0.00 N ATOM 499 CA CYS A 36 -2.551 -24.577 -3.800 1.00 0.00 C ATOM 500 C CYS A 36 -3.329 -25.551 -2.916 1.00 0.00 C ATOM 501 O CYS A 36 -2.899 -26.665 -2.693 1.00 0.00 O ATOM 502 CB CYS A 36 -3.430 -24.084 -4.950 1.00 0.00 C ATOM 503 SG CYS A 36 -4.370 -22.626 -4.428 1.00 0.00 S ATOM 0 H CYS A 36 -1.439 -25.490 -5.370 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.230 -23.720 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.811 -23.838 -5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.112 -24.875 -5.262 1.00 0.00 H new ATOM 508 N THR A 37 -4.459 -25.162 -2.406 1.00 0.00 N ATOM 509 CA THR A 37 -5.224 -26.105 -1.546 1.00 0.00 C ATOM 510 C THR A 37 -6.582 -25.499 -1.186 1.00 0.00 C ATOM 511 O THR A 37 -6.649 -24.388 -0.698 1.00 0.00 O ATOM 512 CB THR A 37 -4.442 -26.382 -0.263 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.188 -25.717 -0.319 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.221 -27.889 -0.119 1.00 0.00 C ATOM 0 H THR A 37 -4.884 -24.245 -2.543 1.00 0.00 H new ATOM 0 HA THR A 37 -5.376 -27.036 -2.092 1.00 0.00 H new ATOM 0 HB THR A 37 -5.005 -26.015 0.595 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.490 -26.357 -0.571 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.663 -28.089 0.796 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.185 -28.395 -0.074 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.657 -28.258 -0.976 1.00 0.00 H new ATOM 522 N PRO A 38 -7.629 -26.246 -1.434 1.00 0.00 N ATOM 523 CA PRO A 38 -8.993 -25.790 -1.136 1.00 0.00 C ATOM 524 C PRO A 38 -9.150 -25.625 0.378 1.00 0.00 C ATOM 525 O PRO A 38 -8.392 -26.183 1.147 1.00 0.00 O ATOM 526 CB PRO A 38 -9.903 -26.906 -1.667 1.00 0.00 C ATOM 527 CG PRO A 38 -8.996 -28.050 -2.187 1.00 0.00 C ATOM 528 CD PRO A 38 -7.540 -27.592 -2.034 1.00 0.00 C ATOM 0 HA PRO A 38 -9.234 -24.829 -1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.562 -27.269 -0.878 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.541 -26.530 -2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.171 -28.965 -1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.220 -28.272 -3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.976 -28.273 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.031 -27.563 -2.998 1.00 0.00 H new ATOM 536 N ARG A 39 -10.117 -24.860 0.814 1.00 0.00 N ATOM 537 CA ARG A 39 -10.311 -24.666 2.283 1.00 0.00 C ATOM 538 C ARG A 39 -10.103 -25.997 3.013 1.00 0.00 C ATOM 539 O ARG A 39 -10.448 -27.050 2.517 1.00 0.00 O ATOM 540 CB ARG A 39 -11.724 -24.135 2.566 1.00 0.00 C ATOM 541 CG ARG A 39 -12.715 -24.674 1.526 1.00 0.00 C ATOM 542 CD ARG A 39 -12.630 -26.199 1.476 1.00 0.00 C ATOM 543 NE ARG A 39 -13.898 -26.751 0.921 1.00 0.00 N ATOM 544 CZ ARG A 39 -14.436 -27.811 1.458 1.00 0.00 C ATOM 545 NH1 ARG A 39 -15.078 -27.715 2.590 1.00 0.00 N ATOM 546 NH2 ARG A 39 -14.331 -28.968 0.863 1.00 0.00 N ATOM 0 H ARG A 39 -10.779 -24.362 0.219 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.582 -23.939 2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.038 -24.433 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.721 -23.045 2.545 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.729 -24.365 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.491 -24.255 0.545 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.786 -26.506 0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.455 -26.597 2.476 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.345 -26.301 0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -15.159 -26.811 3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.499 -28.544 3.010 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.828 -29.043 -0.021 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -14.751 -29.797 1.282 1.00 0.00 H new ATOM 560 N LEU A 40 -9.527 -25.958 4.186 1.00 0.00 N ATOM 561 CA LEU A 40 -9.297 -27.218 4.948 1.00 0.00 C ATOM 562 C LEU A 40 -8.567 -26.900 6.255 1.00 0.00 C ATOM 563 O LEU A 40 -7.804 -25.958 6.339 1.00 0.00 O ATOM 564 CB LEU A 40 -8.439 -28.168 4.109 1.00 0.00 C ATOM 565 CG LEU A 40 -8.322 -29.517 4.823 1.00 0.00 C ATOM 566 CD1 LEU A 40 -8.035 -30.614 3.796 1.00 0.00 C ATOM 567 CD2 LEU A 40 -7.179 -29.457 5.839 1.00 0.00 C ATOM 0 H LEU A 40 -9.206 -25.107 4.648 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.255 -27.687 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.885 -28.304 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.449 -27.740 3.954 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.256 -29.738 5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.952 -31.575 4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.848 -30.656 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.100 -30.394 3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.094 -30.417 6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.245 -29.236 5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.383 -28.675 6.570 1.00 0.00 H new ATOM 579 N ILE A 41 -8.794 -27.680 7.278 1.00 0.00 N ATOM 580 CA ILE A 41 -8.114 -27.424 8.578 1.00 0.00 C ATOM 581 C ILE A 41 -7.930 -28.747 9.324 1.00 0.00 C ATOM 582 O ILE A 41 -8.819 -29.576 9.363 1.00 0.00 O ATOM 583 CB ILE A 41 -8.965 -26.476 9.425 1.00 0.00 C ATOM 584 CG1 ILE A 41 -9.058 -25.115 8.733 1.00 0.00 C ATOM 585 CG2 ILE A 41 -8.317 -26.301 10.802 1.00 0.00 C ATOM 586 CD1 ILE A 41 -10.068 -24.235 9.472 1.00 0.00 C ATOM 0 H ILE A 41 -9.422 -28.484 7.268 1.00 0.00 H new ATOM 0 HA ILE A 41 -7.141 -26.969 8.394 1.00 0.00 H new ATOM 0 HB ILE A 41 -9.965 -26.894 9.542 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -8.080 -24.634 8.721 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -9.363 -25.243 7.694 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -8.923 -25.626 11.406 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -8.249 -27.269 11.298 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -7.317 -25.883 10.683 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -10.135 -23.265 8.979 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -11.046 -24.716 9.461 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -9.744 -24.096 10.503 1.00 0.00 H new ATOM 598 N MET A 42 -6.786 -28.954 9.916 1.00 0.00 N ATOM 599 CA MET A 42 -6.552 -30.226 10.657 1.00 0.00 C ATOM 600 C MET A 42 -5.383 -30.046 11.628 1.00 0.00 C ATOM 601 O MET A 42 -4.400 -29.402 11.320 1.00 0.00 O ATOM 602 CB MET A 42 -6.221 -31.341 9.663 1.00 0.00 C ATOM 603 CG MET A 42 -4.817 -31.120 9.095 1.00 0.00 C ATOM 604 SD MET A 42 -4.699 -31.885 7.460 1.00 0.00 S ATOM 605 CE MET A 42 -5.128 -33.569 7.968 1.00 0.00 C ATOM 0 H MET A 42 -6.004 -28.299 9.919 1.00 0.00 H new ATOM 0 HA MET A 42 -7.450 -30.490 11.216 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.276 -32.311 10.157 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.954 -31.352 8.856 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.606 -30.053 9.025 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.071 -31.550 9.764 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.782 -34.276 7.214 1.00 0.00 H new ATOM 0 HE2 MET A 42 -4.651 -33.794 8.922 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.210 -33.652 8.075 1.00 0.00 H new ATOM 615 N GLU A 43 -5.483 -30.609 12.801 1.00 0.00 N ATOM 616 CA GLU A 43 -4.379 -30.471 13.792 1.00 0.00 C ATOM 617 C GLU A 43 -4.052 -28.990 13.989 1.00 0.00 C ATOM 618 O GLU A 43 -3.313 -28.399 13.227 1.00 0.00 O ATOM 619 CB GLU A 43 -3.138 -31.202 13.275 1.00 0.00 C ATOM 620 CG GLU A 43 -2.194 -31.496 14.443 1.00 0.00 C ATOM 621 CD GLU A 43 -1.650 -32.920 14.313 1.00 0.00 C ATOM 622 OE1 GLU A 43 -2.418 -33.847 14.507 1.00 0.00 O ATOM 623 OE2 GLU A 43 -0.473 -33.059 14.020 1.00 0.00 O ATOM 0 H GLU A 43 -6.282 -31.159 13.116 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.688 -30.904 14.743 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.428 -32.132 12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.630 -30.593 12.527 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.372 -30.780 14.449 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.723 -31.382 15.389 1.00 0.00 H new ATOM 630 N GLY A 44 -4.598 -28.384 15.008 1.00 0.00 N ATOM 631 CA GLY A 44 -4.319 -26.941 15.254 1.00 0.00 C ATOM 632 C GLY A 44 -2.848 -26.764 15.638 1.00 0.00 C ATOM 633 O GLY A 44 -2.168 -27.714 15.974 1.00 0.00 O ATOM 0 H GLY A 44 -5.225 -28.826 15.680 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.545 -26.358 14.361 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.962 -26.566 16.051 1.00 0.00 H new ATOM 637 N LEU A 45 -2.353 -25.558 15.592 1.00 0.00 N ATOM 638 CA LEU A 45 -0.927 -25.325 15.954 1.00 0.00 C ATOM 639 C LEU A 45 -0.840 -24.872 17.413 1.00 0.00 C ATOM 640 O LEU A 45 -1.578 -24.012 17.851 1.00 0.00 O ATOM 641 CB LEU A 45 -0.340 -24.241 15.047 1.00 0.00 C ATOM 642 CG LEU A 45 -0.018 -24.843 13.678 1.00 0.00 C ATOM 643 CD1 LEU A 45 0.123 -23.719 12.649 1.00 0.00 C ATOM 644 CD2 LEU A 45 1.292 -25.627 13.761 1.00 0.00 C ATOM 0 H LEU A 45 -2.874 -24.724 15.320 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.364 -26.249 15.826 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.048 -23.420 14.938 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.563 -23.826 15.495 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.823 -25.513 13.376 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.353 -24.146 11.673 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.811 -23.160 12.590 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.928 -23.049 12.950 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.522 -26.056 12.786 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.098 -24.958 14.062 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.191 -26.427 14.495 1.00 0.00 H new ATOM 656 N SER A 46 0.058 -25.443 18.169 1.00 0.00 N ATOM 657 CA SER A 46 0.191 -25.044 19.599 1.00 0.00 C ATOM 658 C SER A 46 1.007 -26.097 20.350 1.00 0.00 C ATOM 659 O SER A 46 0.708 -27.275 20.307 1.00 0.00 O ATOM 660 CB SER A 46 -1.199 -24.931 20.228 1.00 0.00 C ATOM 661 OG SER A 46 -1.110 -25.188 21.622 1.00 0.00 O ATOM 0 H SER A 46 0.705 -26.168 17.858 1.00 0.00 H new ATOM 0 HA SER A 46 0.698 -24.081 19.661 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.608 -23.935 20.056 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.881 -25.641 19.759 1.00 0.00 H new ATOM 0 HG SER A 46 -2.000 -25.114 22.026 1.00 0.00 H new ATOM 667 N PHE A 47 2.035 -25.684 21.039 1.00 0.00 N ATOM 668 CA PHE A 47 2.869 -26.662 21.793 1.00 0.00 C ATOM 669 C PHE A 47 3.133 -26.127 23.202 1.00 0.00 C ATOM 670 O PHE A 47 3.940 -25.240 23.400 1.00 0.00 O ATOM 671 CB PHE A 47 4.201 -26.862 21.066 1.00 0.00 C ATOM 672 CG PHE A 47 5.103 -27.779 21.897 1.00 0.00 C ATOM 673 CD1 PHE A 47 4.756 -29.101 22.107 1.00 0.00 C ATOM 674 CD2 PHE A 47 6.277 -27.296 22.446 1.00 0.00 C ATOM 675 CE1 PHE A 47 5.571 -29.927 22.853 1.00 0.00 C ATOM 676 CE2 PHE A 47 7.091 -28.122 23.193 1.00 0.00 C ATOM 677 CZ PHE A 47 6.738 -29.438 23.396 1.00 0.00 C ATOM 0 H PHE A 47 2.334 -24.711 21.112 1.00 0.00 H new ATOM 0 HA PHE A 47 2.343 -27.615 21.858 1.00 0.00 H new ATOM 0 HB2 PHE A 47 4.029 -27.298 20.082 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.689 -25.900 20.907 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.841 -29.489 21.684 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.558 -26.265 22.289 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.293 -30.959 23.011 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.006 -27.737 23.619 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.376 -30.085 23.980 1.00 0.00 H new ATOM 687 N ALA A 48 2.458 -26.659 24.185 1.00 0.00 N ATOM 688 CA ALA A 48 2.670 -26.182 25.580 1.00 0.00 C ATOM 689 C ALA A 48 1.991 -24.823 25.763 1.00 0.00 C ATOM 690 O ALA A 48 2.686 -23.822 25.701 1.00 0.00 O ATOM 691 CB ALA A 48 4.170 -26.042 25.849 1.00 0.00 C ATOM 692 OXT ALA A 48 0.787 -24.806 25.963 1.00 0.00 O ATOM 0 H ALA A 48 1.769 -27.404 24.081 1.00 0.00 H new ATOM 0 HA ALA A 48 2.241 -26.900 26.278 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.326 -25.693 26.870 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.655 -27.009 25.718 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.599 -25.324 25.151 1.00 0.00 H new TER 698 ALA A 48