USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 25 CYS SG : rot 152:sc= 0.221 USER MOD Set 1.2: A 28 CYS SG : rot -52:sc= -0.0428 USER MOD Set 1.3: A 52 CYS SG : rot -151:sc= -0.321 USER MOD Set 1.4: A 55 CYS SG : rot 80:sc= 0.0337 USER MOD Set 2.1: A 9 CYS SG : rot 160:sc= -2.75! USER MOD Set 2.2: A 12 CYS SG : rot -105:sc= -1.33 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.49 K(o=-4.5,f=-9.2) USER MOD Set 2.4: A 36 CYS SG : rot -110:sc= 0.0709 USER MOD Single : A 8 GLN : amide:sc= 0.447 K(o=0.45,f=-0.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 27:sc= 0.184 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0499 USER MOD Single : A 46 HIS : no HD1:sc= -0.833 K(o=-0.83,f=-0.16) USER MOD Single : A 48 LYS NZ :NH3+ -163:sc= -0.0246 (180deg=-0.236) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.517 11.958 4.884 1.00 0.00 N ATOM 67 CA GLN A 8 -3.667 11.395 5.927 1.00 0.00 C ATOM 68 C GLN A 8 -3.818 9.879 5.992 1.00 0.00 C ATOM 69 O GLN A 8 -4.900 9.341 5.753 1.00 0.00 O ATOM 70 CB GLN A 8 -4.011 12.013 7.283 1.00 0.00 C ATOM 71 CG GLN A 8 -2.936 11.802 8.338 1.00 0.00 C ATOM 72 CD GLN A 8 -3.170 12.634 9.584 1.00 0.00 C ATOM 73 OE1 GLN A 8 -4.221 13.256 9.741 1.00 0.00 O ATOM 74 NE2 GLN A 8 -2.189 12.649 10.478 1.00 0.00 N ATOM 0 HA GLN A 8 -2.631 11.628 5.682 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.177 13.083 7.154 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.948 11.586 7.640 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.902 10.747 8.611 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.963 12.053 7.915 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.335 12.118 10.307 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.289 13.191 11.336 1.00 0.00 H new ATOM 83 N CYS A 9 -2.727 9.194 6.318 1.00 0.00 N ATOM 84 CA CYS A 9 -2.737 7.739 6.414 1.00 0.00 C ATOM 85 C CYS A 9 -3.212 7.289 7.793 1.00 0.00 C ATOM 86 O CYS A 9 -2.661 7.696 8.815 1.00 0.00 O ATOM 87 CB CYS A 9 -1.341 7.179 6.135 1.00 0.00 C ATOM 88 SG CYS A 9 -1.103 5.462 6.695 1.00 0.00 S ATOM 0 H CYS A 9 -1.824 9.623 6.520 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.431 7.355 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.148 7.230 5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.602 7.815 6.623 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.094 4.936 6.066 1.00 0.00 H new ATOM 93 N GLY A 10 -4.238 6.444 7.813 1.00 0.00 N ATOM 94 CA GLY A 10 -4.770 5.952 9.070 1.00 0.00 C ATOM 95 C GLY A 10 -3.775 5.090 9.823 1.00 0.00 C ATOM 96 O GLY A 10 -3.728 5.115 11.052 1.00 0.00 O ATOM 0 H GLY A 10 -4.710 6.091 6.981 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.059 6.797 9.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.674 5.374 8.877 1.00 0.00 H new ATOM 100 N ALA A 11 -2.979 4.325 9.083 1.00 0.00 N ATOM 101 CA ALA A 11 -1.981 3.452 9.688 1.00 0.00 C ATOM 102 C ALA A 11 -1.044 4.238 10.598 1.00 0.00 C ATOM 103 O ALA A 11 -0.806 3.853 11.744 1.00 0.00 O ATOM 104 CB ALA A 11 -1.188 2.730 8.609 1.00 0.00 C ATOM 0 H ALA A 11 -3.006 4.292 8.064 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.502 2.713 10.297 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.446 2.081 9.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.864 2.129 8.001 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.684 3.461 7.977 1.00 0.00 H new ATOM 110 N CYS A 12 -0.513 5.342 10.082 1.00 0.00 N ATOM 111 CA CYS A 12 0.400 6.183 10.848 1.00 0.00 C ATOM 112 C CYS A 12 0.022 7.655 10.717 1.00 0.00 C ATOM 113 O CYS A 12 -0.035 8.383 11.707 1.00 0.00 O ATOM 114 CB CYS A 12 1.839 5.970 10.377 1.00 0.00 C ATOM 115 SG CYS A 12 2.171 6.591 8.697 1.00 0.00 S ATOM 0 H CYS A 12 -0.699 5.675 9.136 1.00 0.00 H new ATOM 0 HA CYS A 12 0.323 5.899 11.897 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.515 6.463 11.075 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.067 4.905 10.411 1.00 0.00 H new ATOM 0 HG CYS A 12 2.246 5.590 7.871 1.00 0.00 H new ATOM 120 N GLY A 13 -0.235 8.087 9.486 1.00 0.00 N ATOM 121 CA GLY A 13 -0.604 9.470 9.247 1.00 0.00 C ATOM 122 C GLY A 13 0.588 10.405 9.299 1.00 0.00 C ATOM 123 O GLY A 13 0.550 11.433 9.975 1.00 0.00 O ATOM 0 H GLY A 13 -0.194 7.504 8.650 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.084 9.552 8.272 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.338 9.781 9.990 1.00 0.00 H new ATOM 127 N GLU A 14 1.650 10.048 8.583 1.00 0.00 N ATOM 128 CA GLU A 14 2.859 10.863 8.553 1.00 0.00 C ATOM 129 C GLU A 14 2.617 12.168 7.800 1.00 0.00 C ATOM 130 O GLU A 14 1.498 12.453 7.375 1.00 0.00 O ATOM 131 CB GLU A 14 4.006 10.089 7.899 1.00 0.00 C ATOM 132 CG GLU A 14 4.692 9.109 8.837 1.00 0.00 C ATOM 133 CD GLU A 14 5.388 9.799 9.994 1.00 0.00 C ATOM 134 OE1 GLU A 14 5.969 10.883 9.776 1.00 0.00 O ATOM 135 OE2 GLU A 14 5.351 9.255 11.117 1.00 0.00 O ATOM 0 H GLU A 14 1.698 9.201 8.017 1.00 0.00 H new ATOM 0 HA GLU A 14 3.131 11.102 9.581 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.621 9.545 7.037 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.744 10.798 7.524 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.954 8.408 9.228 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.421 8.524 8.276 1.00 0.00 H new ATOM 142 N SER A 15 3.675 12.957 7.641 1.00 0.00 N ATOM 143 CA SER A 15 3.578 14.234 6.944 1.00 0.00 C ATOM 144 C SER A 15 3.512 14.025 5.434 1.00 0.00 C ATOM 145 O SER A 15 4.000 13.023 4.913 1.00 0.00 O ATOM 146 CB SER A 15 4.772 15.123 7.296 1.00 0.00 C ATOM 147 OG SER A 15 4.510 15.894 8.456 1.00 0.00 O ATOM 0 H SER A 15 4.609 12.734 7.985 1.00 0.00 H new ATOM 0 HA SER A 15 2.660 14.727 7.265 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.655 14.504 7.459 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.996 15.784 6.459 1.00 0.00 H new ATOM 0 HG SER A 15 5.289 16.452 8.661 1.00 0.00 H new ATOM 153 N TYR A 16 2.904 14.980 4.738 1.00 0.00 N ATOM 154 CA TYR A 16 2.771 14.901 3.288 1.00 0.00 C ATOM 155 C TYR A 16 4.116 14.600 2.633 1.00 0.00 C ATOM 156 O TYR A 16 5.111 15.274 2.896 1.00 0.00 O ATOM 157 CB TYR A 16 2.203 16.209 2.735 1.00 0.00 C ATOM 158 CG TYR A 16 2.420 16.382 1.249 1.00 0.00 C ATOM 159 CD1 TYR A 16 2.012 15.405 0.348 1.00 0.00 C ATOM 160 CD2 TYR A 16 3.033 17.523 0.745 1.00 0.00 C ATOM 161 CE1 TYR A 16 2.209 15.559 -1.010 1.00 0.00 C ATOM 162 CE2 TYR A 16 3.232 17.686 -0.613 1.00 0.00 C ATOM 163 CZ TYR A 16 2.819 16.701 -1.486 1.00 0.00 C ATOM 164 OH TYR A 16 3.017 16.860 -2.838 1.00 0.00 O ATOM 0 H TYR A 16 2.496 15.817 5.154 1.00 0.00 H new ATOM 0 HA TYR A 16 2.084 14.087 3.055 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.134 16.249 2.945 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.662 17.046 3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.533 14.510 0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.359 18.295 1.426 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.887 14.789 -1.696 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.708 18.580 -0.989 1.00 0.00 H new ATOM 0 HH TYR A 16 3.458 17.719 -3.005 1.00 0.00 H new ATOM 174 N ALA A 17 4.136 13.583 1.778 1.00 0.00 N ATOM 175 CA ALA A 17 5.357 13.193 1.083 1.00 0.00 C ATOM 176 C ALA A 17 5.075 12.868 -0.380 1.00 0.00 C ATOM 177 O ALA A 17 4.035 12.300 -0.710 1.00 0.00 O ATOM 178 CB ALA A 17 6.002 12.002 1.776 1.00 0.00 C ATOM 0 H ALA A 17 3.321 13.014 1.550 1.00 0.00 H new ATOM 0 HA ALA A 17 6.049 14.035 1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.912 11.722 1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.248 12.268 2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.308 11.161 1.775 1.00 0.00 H new ATOM 184 N ALA A 18 6.008 13.233 -1.253 1.00 0.00 N ATOM 185 CA ALA A 18 5.861 12.978 -2.680 1.00 0.00 C ATOM 186 C ALA A 18 6.470 11.634 -3.064 1.00 0.00 C ATOM 187 O ALA A 18 5.819 10.807 -3.703 1.00 0.00 O ATOM 188 CB ALA A 18 6.501 14.099 -3.485 1.00 0.00 C ATOM 0 H ALA A 18 6.874 13.707 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 18 4.796 12.943 -2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.384 13.895 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.017 15.045 -3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.562 14.161 -3.242 1.00 0.00 H new ATOM 194 N ASP A 19 7.721 11.423 -2.672 1.00 0.00 N ATOM 195 CA ASP A 19 8.418 10.178 -2.975 1.00 0.00 C ATOM 196 C ASP A 19 7.698 8.987 -2.351 1.00 0.00 C ATOM 197 O ASP A 19 7.434 7.989 -3.021 1.00 0.00 O ATOM 198 CB ASP A 19 9.860 10.241 -2.470 1.00 0.00 C ATOM 199 CG ASP A 19 9.967 9.951 -0.986 1.00 0.00 C ATOM 200 OD1 ASP A 19 9.288 10.640 -0.197 1.00 0.00 O ATOM 201 OD2 ASP A 19 10.731 9.035 -0.613 1.00 0.00 O ATOM 0 H ASP A 19 8.274 12.098 -2.144 1.00 0.00 H new ATOM 0 HA ASP A 19 8.426 10.048 -4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.467 9.523 -3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.271 11.230 -2.675 1.00 0.00 H new ATOM 206 N GLU A 20 7.386 9.099 -1.064 1.00 0.00 N ATOM 207 CA GLU A 20 6.698 8.029 -0.349 1.00 0.00 C ATOM 208 C GLU A 20 5.658 7.359 -1.242 1.00 0.00 C ATOM 209 O GLU A 20 4.870 8.031 -1.908 1.00 0.00 O ATOM 210 CB GLU A 20 6.027 8.577 0.912 1.00 0.00 C ATOM 211 CG GLU A 20 6.988 8.791 2.069 1.00 0.00 C ATOM 212 CD GLU A 20 7.722 7.523 2.460 1.00 0.00 C ATOM 213 OE1 GLU A 20 7.126 6.690 3.174 1.00 0.00 O ATOM 214 OE2 GLU A 20 8.892 7.365 2.053 1.00 0.00 O ATOM 0 H GLU A 20 7.598 9.919 -0.495 1.00 0.00 H new ATOM 0 HA GLU A 20 7.440 7.283 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.543 9.524 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.243 7.888 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.714 9.557 1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.436 9.167 2.930 1.00 0.00 H new ATOM 221 N PHE A 21 5.663 6.030 -1.253 1.00 0.00 N ATOM 222 CA PHE A 21 4.722 5.268 -2.065 1.00 0.00 C ATOM 223 C PHE A 21 3.432 5.001 -1.295 1.00 0.00 C ATOM 224 O PHE A 21 3.448 4.377 -0.234 1.00 0.00 O ATOM 225 CB PHE A 21 5.350 3.945 -2.505 1.00 0.00 C ATOM 226 CG PHE A 21 4.348 2.847 -2.721 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.286 3.022 -3.594 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.466 1.641 -2.049 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.362 2.015 -3.795 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.545 0.630 -2.246 1.00 0.00 C ATOM 231 CZ PHE A 21 2.491 0.817 -3.119 1.00 0.00 C ATOM 0 H PHE A 21 6.309 5.458 -0.708 1.00 0.00 H new ATOM 0 HA PHE A 21 4.481 5.859 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.906 4.106 -3.429 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.070 3.626 -1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.179 3.957 -4.124 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.287 1.490 -1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.540 2.164 -4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.649 -0.306 -1.718 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.769 0.028 -3.273 1.00 0.00 H new ATOM 241 N TRP A 22 2.317 5.477 -1.837 1.00 0.00 N ATOM 242 CA TRP A 22 1.018 5.290 -1.201 1.00 0.00 C ATOM 243 C TRP A 22 0.279 4.104 -1.812 1.00 0.00 C ATOM 244 O TRP A 22 0.559 3.701 -2.941 1.00 0.00 O ATOM 245 CB TRP A 22 0.174 6.558 -1.337 1.00 0.00 C ATOM 246 CG TRP A 22 0.880 7.795 -0.869 1.00 0.00 C ATOM 247 CD1 TRP A 22 1.842 8.492 -1.541 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.680 8.478 0.373 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.253 9.568 -0.792 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.554 9.582 0.387 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.154 8.265 1.474 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.617 10.468 1.459 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.090 9.145 2.538 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.790 10.236 2.524 1.00 0.00 C ATOM 0 H TRP A 22 2.286 5.995 -2.715 1.00 0.00 H new ATOM 0 HA TRP A 22 1.184 5.085 -0.144 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.112 6.685 -2.381 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.747 6.436 -0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.224 8.235 -2.518 1.00 0.00 H new ATOM 0 HE1 TRP A 22 2.963 10.246 -1.068 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.836 7.428 1.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 2.295 11.309 1.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.729 8.989 3.395 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.816 10.906 3.370 1.00 0.00 H new ATOM 265 N ILE A 23 -0.666 3.551 -1.060 1.00 0.00 N ATOM 266 CA ILE A 23 -1.446 2.412 -1.529 1.00 0.00 C ATOM 267 C ILE A 23 -2.840 2.845 -1.970 1.00 0.00 C ATOM 268 O ILE A 23 -3.298 3.938 -1.634 1.00 0.00 O ATOM 269 CB ILE A 23 -1.577 1.332 -0.439 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.549 1.790 0.650 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.215 1.015 0.159 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.989 1.420 0.369 1.00 0.00 C ATOM 0 H ILE A 23 -0.910 3.873 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.911 1.993 -2.381 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.973 0.424 -0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.249 1.351 1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.475 2.872 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.324 0.250 0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.450 0.650 -0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.207 1.917 0.602 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.621 1.776 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.307 1.881 -0.566 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.077 0.337 0.288 1.00 0.00 H new ATOM 284 N CYS A 24 -3.511 1.981 -2.724 1.00 0.00 N ATOM 285 CA CYS A 24 -4.855 2.273 -3.210 1.00 0.00 C ATOM 286 C CYS A 24 -5.849 1.223 -2.725 1.00 0.00 C ATOM 287 O CYS A 24 -5.587 0.022 -2.802 1.00 0.00 O ATOM 288 CB CYS A 24 -4.864 2.334 -4.739 1.00 0.00 C ATOM 289 SG CYS A 24 -4.408 0.780 -5.542 1.00 0.00 S ATOM 0 H CYS A 24 -3.146 1.073 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.156 3.242 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.859 2.626 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.176 3.114 -5.065 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.695 -0.215 -4.756 1.00 0.00 H new ATOM 295 N CYS A 25 -6.991 1.684 -2.225 1.00 0.00 N ATOM 296 CA CYS A 25 -8.024 0.786 -1.725 1.00 0.00 C ATOM 297 C CYS A 25 -9.323 0.961 -2.508 1.00 0.00 C ATOM 298 O CYS A 25 -9.548 1.998 -3.132 1.00 0.00 O ATOM 299 CB CYS A 25 -8.275 1.040 -0.237 1.00 0.00 C ATOM 300 SG CYS A 25 -9.478 -0.099 0.520 1.00 0.00 S ATOM 0 H CYS A 25 -7.224 2.675 -2.156 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.675 -0.238 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.329 0.961 0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.629 2.063 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.215 -0.229 1.786 1.00 0.00 H new ATOM 305 N ASP A 26 -10.172 -0.059 -2.469 1.00 0.00 N ATOM 306 CA ASP A 26 -11.449 -0.018 -3.173 1.00 0.00 C ATOM 307 C ASP A 26 -12.598 0.231 -2.201 1.00 0.00 C ATOM 308 O ASP A 26 -13.395 1.151 -2.389 1.00 0.00 O ATOM 309 CB ASP A 26 -11.680 -1.327 -3.931 1.00 0.00 C ATOM 310 CG ASP A 26 -12.558 -1.141 -5.152 1.00 0.00 C ATOM 311 OD1 ASP A 26 -13.796 -1.099 -4.992 1.00 0.00 O ATOM 312 OD2 ASP A 26 -12.008 -1.039 -6.269 1.00 0.00 O ATOM 0 H ASP A 26 -10.000 -0.925 -1.958 1.00 0.00 H new ATOM 0 HA ASP A 26 -11.416 0.805 -3.887 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.719 -1.740 -4.238 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.141 -2.054 -3.263 1.00 0.00 H new ATOM 317 N LEU A 27 -12.678 -0.595 -1.164 1.00 0.00 N ATOM 318 CA LEU A 27 -13.730 -0.465 -0.162 1.00 0.00 C ATOM 319 C LEU A 27 -13.821 0.969 0.350 1.00 0.00 C ATOM 320 O LEU A 27 -14.856 1.624 0.215 1.00 0.00 O ATOM 321 CB LEU A 27 -13.471 -1.419 1.005 1.00 0.00 C ATOM 322 CG LEU A 27 -13.813 -2.889 0.759 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.888 -3.793 1.559 1.00 0.00 C ATOM 324 CD2 LEU A 27 -15.267 -3.165 1.111 1.00 0.00 C ATOM 0 H LEU A 27 -12.027 -1.362 -0.995 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.679 -0.724 -0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.417 -1.352 1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.044 -1.073 1.865 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.670 -3.103 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.146 -4.835 1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.856 -3.615 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.998 -3.577 2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.492 -4.216 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.437 -2.934 2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.915 -2.543 0.493 1.00 0.00 H new ATOM 336 N CYS A 28 -12.731 1.453 0.936 1.00 0.00 N ATOM 337 CA CYS A 28 -12.686 2.810 1.466 1.00 0.00 C ATOM 338 C CYS A 28 -11.980 3.751 0.494 1.00 0.00 C ATOM 339 O CYS A 28 -12.419 4.880 0.279 1.00 0.00 O ATOM 340 CB CYS A 28 -11.973 2.828 2.820 1.00 0.00 C ATOM 341 SG CYS A 28 -10.157 2.755 2.704 1.00 0.00 S ATOM 0 H CYS A 28 -11.867 0.925 1.056 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.711 3.156 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.256 3.734 3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -12.323 1.984 3.414 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.810 1.748 1.959 1.00 0.00 H new ATOM 346 N GLU A 29 -10.884 3.276 -0.089 1.00 0.00 N ATOM 347 CA GLU A 29 -10.116 4.075 -1.037 1.00 0.00 C ATOM 348 C GLU A 29 -9.427 5.241 -0.334 1.00 0.00 C ATOM 349 O GLU A 29 -9.522 6.387 -0.772 1.00 0.00 O ATOM 350 CB GLU A 29 -11.027 4.602 -2.148 1.00 0.00 C ATOM 351 CG GLU A 29 -10.305 4.842 -3.464 1.00 0.00 C ATOM 352 CD GLU A 29 -9.771 6.255 -3.587 1.00 0.00 C ATOM 353 OE1 GLU A 29 -10.589 7.188 -3.729 1.00 0.00 O ATOM 354 OE2 GLU A 29 -8.535 6.429 -3.541 1.00 0.00 O ATOM 0 H GLU A 29 -10.508 2.343 0.078 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.351 3.435 -1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.836 3.890 -2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.485 5.535 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.479 4.136 -3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.987 4.642 -4.290 1.00 0.00 H new ATOM 361 N MET A 30 -8.735 4.939 0.760 1.00 0.00 N ATOM 362 CA MET A 30 -8.029 5.961 1.524 1.00 0.00 C ATOM 363 C MET A 30 -6.592 6.111 1.033 1.00 0.00 C ATOM 364 O MET A 30 -6.189 5.474 0.060 1.00 0.00 O ATOM 365 CB MET A 30 -8.038 5.612 3.013 1.00 0.00 C ATOM 366 CG MET A 30 -9.235 6.175 3.762 1.00 0.00 C ATOM 367 SD MET A 30 -9.142 7.964 3.974 1.00 0.00 S ATOM 368 CE MET A 30 -8.872 8.082 5.741 1.00 0.00 C ATOM 0 H MET A 30 -8.648 3.995 1.137 1.00 0.00 H new ATOM 0 HA MET A 30 -8.545 6.910 1.378 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.028 4.528 3.124 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.123 5.988 3.471 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.148 5.924 3.222 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.303 5.700 4.741 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.793 9.131 6.028 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.709 7.624 6.268 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.950 7.564 6.004 1.00 0.00 H new ATOM 378 N TRP A 31 -5.826 6.957 1.713 1.00 0.00 N ATOM 379 CA TRP A 31 -4.434 7.190 1.345 1.00 0.00 C ATOM 380 C TRP A 31 -3.492 6.701 2.440 1.00 0.00 C ATOM 381 O TRP A 31 -3.324 7.359 3.467 1.00 0.00 O ATOM 382 CB TRP A 31 -4.198 8.678 1.080 1.00 0.00 C ATOM 383 CG TRP A 31 -4.880 9.176 -0.159 1.00 0.00 C ATOM 384 CD1 TRP A 31 -6.225 9.302 -0.359 1.00 0.00 C ATOM 385 CD2 TRP A 31 -4.249 9.613 -1.368 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.469 9.791 -1.620 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.273 9.991 -2.258 1.00 0.00 C ATOM 388 CE3 TRP A 31 -2.920 9.724 -1.783 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -5.007 10.469 -3.538 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -2.657 10.199 -3.054 1.00 0.00 C ATOM 391 CH2 TRP A 31 -3.696 10.567 -3.919 1.00 0.00 C ATOM 0 H TRP A 31 -6.145 7.492 2.521 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.226 6.628 0.435 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.551 9.253 1.936 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -3.127 8.859 0.994 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.985 9.054 0.367 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.391 9.975 -2.016 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.113 9.444 -1.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.806 10.752 -4.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.633 10.288 -3.386 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.458 10.935 -4.906 1.00 0.00 H new ATOM 402 N PHE A 32 -2.881 5.543 2.214 1.00 0.00 N ATOM 403 CA PHE A 32 -1.956 4.966 3.183 1.00 0.00 C ATOM 404 C PHE A 32 -0.559 4.827 2.585 1.00 0.00 C ATOM 405 O PHE A 32 -0.316 5.228 1.446 1.00 0.00 O ATOM 406 CB PHE A 32 -2.461 3.599 3.649 1.00 0.00 C ATOM 407 CG PHE A 32 -3.913 3.595 4.034 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.392 4.477 4.990 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.798 2.710 3.441 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.727 4.477 5.346 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.135 2.706 3.793 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.600 3.589 4.748 1.00 0.00 C ATOM 0 H PHE A 32 -3.009 4.986 1.369 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.900 5.637 4.040 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.303 2.871 2.853 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.866 3.273 4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.714 5.172 5.462 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.440 2.015 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.088 5.171 6.091 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.816 2.013 3.321 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.643 3.585 5.026 1.00 0.00 H new ATOM 422 N HIS A 33 0.357 4.258 3.362 1.00 0.00 N ATOM 423 CA HIS A 33 1.731 4.066 2.911 1.00 0.00 C ATOM 424 C HIS A 33 2.010 2.593 2.631 1.00 0.00 C ATOM 425 O HIS A 33 1.673 1.724 3.434 1.00 0.00 O ATOM 426 CB HIS A 33 2.712 4.594 3.958 1.00 0.00 C ATOM 427 CG HIS A 33 2.636 6.076 4.157 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.310 6.658 5.364 1.00 0.00 N ATOM 429 CD2 HIS A 33 2.848 7.098 3.294 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.322 7.972 5.235 1.00 0.00 C ATOM 431 NE2 HIS A 33 2.647 8.265 3.988 1.00 0.00 N ATOM 0 H HIS A 33 0.173 3.922 4.307 1.00 0.00 H new ATOM 0 HA HIS A 33 1.865 4.625 1.985 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.518 4.098 4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.726 4.327 3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.124 7.011 2.253 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.103 8.686 6.016 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.734 9.206 3.604 1.00 0.00 H new ATOM 439 N GLY A 34 2.628 2.319 1.486 1.00 0.00 N ATOM 440 CA GLY A 34 2.942 0.950 1.121 1.00 0.00 C ATOM 441 C GLY A 34 3.531 0.163 2.274 1.00 0.00 C ATOM 442 O GLY A 34 3.116 -0.965 2.542 1.00 0.00 O ATOM 0 H GLY A 34 2.917 3.021 0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.037 0.454 0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.646 0.952 0.289 1.00 0.00 H new ATOM 446 N LYS A 35 4.502 0.757 2.959 1.00 0.00 N ATOM 447 CA LYS A 35 5.150 0.104 4.090 1.00 0.00 C ATOM 448 C LYS A 35 4.150 -0.167 5.209 1.00 0.00 C ATOM 449 O LYS A 35 4.187 -1.218 5.848 1.00 0.00 O ATOM 450 CB LYS A 35 6.297 0.970 4.616 1.00 0.00 C ATOM 451 CG LYS A 35 6.841 0.510 5.958 1.00 0.00 C ATOM 452 CD LYS A 35 7.624 -0.785 5.828 1.00 0.00 C ATOM 453 CE LYS A 35 9.005 -0.545 5.237 1.00 0.00 C ATOM 454 NZ LYS A 35 9.972 -0.069 6.264 1.00 0.00 N ATOM 0 H LYS A 35 4.858 1.690 2.751 1.00 0.00 H new ATOM 0 HA LYS A 35 5.550 -0.850 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.106 0.969 3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.951 2.000 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.484 1.285 6.376 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.016 0.369 6.657 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.723 -1.252 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.073 -1.483 5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.374 -1.468 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.934 0.191 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.901 0.083 5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.632 0.825 6.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.059 -0.782 7.016 1.00 0.00 H new ATOM 468 N CYS A 36 3.255 0.788 5.440 1.00 0.00 N ATOM 469 CA CYS A 36 2.243 0.653 6.481 1.00 0.00 C ATOM 470 C CYS A 36 1.354 -0.561 6.221 1.00 0.00 C ATOM 471 O CYS A 36 1.092 -1.356 7.123 1.00 0.00 O ATOM 472 CB CYS A 36 1.387 1.918 6.557 1.00 0.00 C ATOM 473 SG CYS A 36 2.151 3.278 7.498 1.00 0.00 S ATOM 0 H CYS A 36 3.210 1.664 4.920 1.00 0.00 H new ATOM 0 HA CYS A 36 2.754 0.511 7.433 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.178 2.264 5.545 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.429 1.669 7.013 1.00 0.00 H new ATOM 0 HG CYS A 36 1.504 3.452 8.612 1.00 0.00 H new ATOM 478 N VAL A 37 0.894 -0.696 4.981 1.00 0.00 N ATOM 479 CA VAL A 37 0.037 -1.812 4.601 1.00 0.00 C ATOM 480 C VAL A 37 0.848 -3.089 4.415 1.00 0.00 C ATOM 481 O VAL A 37 0.332 -4.103 3.943 1.00 0.00 O ATOM 482 CB VAL A 37 -0.734 -1.511 3.302 1.00 0.00 C ATOM 483 CG1 VAL A 37 0.221 -1.435 2.120 1.00 0.00 C ATOM 484 CG2 VAL A 37 -1.807 -2.563 3.064 1.00 0.00 C ATOM 0 H VAL A 37 1.101 -0.046 4.223 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.677 -1.954 5.413 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.223 -0.543 3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.341 -1.222 1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.949 -0.642 2.291 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.741 -2.387 2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.342 -2.335 2.142 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.341 -3.545 2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.507 -2.564 3.899 1.00 0.00 H new ATOM 494 N LYS A 38 2.122 -3.035 4.788 1.00 0.00 N ATOM 495 CA LYS A 38 3.006 -4.187 4.663 1.00 0.00 C ATOM 496 C LYS A 38 3.168 -4.594 3.202 1.00 0.00 C ATOM 497 O LYS A 38 3.030 -5.768 2.857 1.00 0.00 O ATOM 498 CB LYS A 38 2.460 -5.364 5.475 1.00 0.00 C ATOM 499 CG LYS A 38 2.223 -5.036 6.938 1.00 0.00 C ATOM 500 CD LYS A 38 1.160 -5.937 7.546 1.00 0.00 C ATOM 501 CE LYS A 38 1.272 -5.985 9.062 1.00 0.00 C ATOM 502 NZ LYS A 38 -0.017 -6.371 9.701 1.00 0.00 N ATOM 0 H LYS A 38 2.566 -2.204 5.180 1.00 0.00 H new ATOM 0 HA LYS A 38 3.985 -3.907 5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.523 -5.698 5.030 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.160 -6.197 5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.155 -5.146 7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.917 -3.994 7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.171 -5.576 7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.259 -6.944 7.141 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.046 -6.697 9.347 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.584 -5.009 9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.100 -6.392 10.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.750 -5.677 9.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.302 -7.313 9.365 1.00 0.00 H new ATOM 516 N ILE A 39 3.462 -3.618 2.350 1.00 0.00 N ATOM 517 CA ILE A 39 3.645 -3.877 0.927 1.00 0.00 C ATOM 518 C ILE A 39 4.806 -3.064 0.366 1.00 0.00 C ATOM 519 O ILE A 39 4.856 -1.843 0.519 1.00 0.00 O ATOM 520 CB ILE A 39 2.370 -3.550 0.127 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.279 -4.582 0.420 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.676 -3.503 -1.362 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.074 -4.207 -0.143 1.00 0.00 C ATOM 0 H ILE A 39 3.579 -2.641 2.620 1.00 0.00 H new ATOM 0 HA ILE A 39 3.866 -4.940 0.825 1.00 0.00 H new ATOM 0 HB ILE A 39 2.008 -2.569 0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.581 -5.545 0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.192 -4.710 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.765 -3.271 -1.914 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.423 -2.734 -1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.059 -4.471 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.798 -4.984 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.398 -3.260 0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.002 -4.107 -1.226 1.00 0.00 H new ATOM 535 N THR A 40 5.739 -3.749 -0.288 1.00 0.00 N ATOM 536 CA THR A 40 6.901 -3.091 -0.874 1.00 0.00 C ATOM 537 C THR A 40 6.512 -2.285 -2.108 1.00 0.00 C ATOM 538 O THR A 40 5.515 -2.566 -2.774 1.00 0.00 O ATOM 539 CB THR A 40 7.987 -4.111 -1.263 1.00 0.00 C ATOM 540 OG1 THR A 40 7.380 -5.342 -1.671 1.00 0.00 O ATOM 541 CG2 THR A 40 8.931 -4.368 -0.098 1.00 0.00 C ATOM 0 H THR A 40 5.713 -4.759 -0.425 1.00 0.00 H new ATOM 0 HA THR A 40 7.300 -2.418 -0.115 1.00 0.00 H new ATOM 0 HB THR A 40 8.562 -3.697 -2.092 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.077 -5.984 -1.918 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.689 -5.092 -0.397 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.414 -3.435 0.192 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.367 -4.762 0.747 1.00 0.00 H new ATOM 549 N PRO A 41 7.315 -1.258 -2.422 1.00 0.00 N ATOM 550 CA PRO A 41 7.075 -0.390 -3.579 1.00 0.00 C ATOM 551 C PRO A 41 7.314 -1.109 -4.902 1.00 0.00 C ATOM 552 O PRO A 41 6.957 -0.605 -5.966 1.00 0.00 O ATOM 553 CB PRO A 41 8.093 0.738 -3.393 1.00 0.00 C ATOM 554 CG PRO A 41 9.184 0.134 -2.579 1.00 0.00 C ATOM 555 CD PRO A 41 8.520 -0.865 -1.673 1.00 0.00 C ATOM 0 HA PRO A 41 6.041 -0.047 -3.624 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.467 1.096 -4.352 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.647 1.593 -2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.925 -0.349 -3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.708 0.896 -2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.167 -1.720 -1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.268 -0.426 -0.708 1.00 0.00 H new ATOM 563 N ALA A 42 7.919 -2.290 -4.828 1.00 0.00 N ATOM 564 CA ALA A 42 8.202 -3.080 -6.020 1.00 0.00 C ATOM 565 C ALA A 42 7.073 -4.062 -6.309 1.00 0.00 C ATOM 566 O ALA A 42 6.624 -4.189 -7.449 1.00 0.00 O ATOM 567 CB ALA A 42 9.521 -3.821 -5.861 1.00 0.00 C ATOM 0 H ALA A 42 8.223 -2.721 -3.955 1.00 0.00 H new ATOM 0 HA ALA A 42 8.280 -2.398 -6.867 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.720 -4.407 -6.758 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.326 -3.102 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.463 -4.486 -4.999 1.00 0.00 H new ATOM 573 N ARG A 43 6.617 -4.756 -5.271 1.00 0.00 N ATOM 574 CA ARG A 43 5.541 -5.728 -5.415 1.00 0.00 C ATOM 575 C ARG A 43 4.220 -5.035 -5.732 1.00 0.00 C ATOM 576 O ARG A 43 3.432 -5.520 -6.543 1.00 0.00 O ATOM 577 CB ARG A 43 5.400 -6.557 -4.136 1.00 0.00 C ATOM 578 CG ARG A 43 4.273 -7.576 -4.192 1.00 0.00 C ATOM 579 CD ARG A 43 4.217 -8.414 -2.925 1.00 0.00 C ATOM 580 NE ARG A 43 5.248 -9.447 -2.905 1.00 0.00 N ATOM 581 CZ ARG A 43 5.118 -10.627 -3.501 1.00 0.00 C ATOM 582 NH1 ARG A 43 4.005 -10.922 -4.159 1.00 0.00 N ATOM 583 NH2 ARG A 43 6.101 -11.516 -3.438 1.00 0.00 N ATOM 0 H ARG A 43 6.977 -4.663 -4.321 1.00 0.00 H new ATOM 0 HA ARG A 43 5.792 -6.390 -6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.339 -7.076 -3.944 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.230 -5.885 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.322 -7.061 -4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.413 -8.227 -5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.336 -7.766 -2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.235 -8.880 -2.842 1.00 0.00 H new ATOM 0 HE ARG A 43 6.116 -9.252 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.246 -10.242 -4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.908 -11.829 -4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.958 -11.294 -2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.000 -12.422 -3.896 1.00 0.00 H new ATOM 597 N ALA A 44 3.985 -3.897 -5.087 1.00 0.00 N ATOM 598 CA ALA A 44 2.760 -3.136 -5.301 1.00 0.00 C ATOM 599 C ALA A 44 2.371 -3.125 -6.776 1.00 0.00 C ATOM 600 O ALA A 44 1.191 -3.200 -7.116 1.00 0.00 O ATOM 601 CB ALA A 44 2.926 -1.713 -4.787 1.00 0.00 C ATOM 0 H ALA A 44 4.627 -3.482 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 44 1.958 -3.621 -4.744 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.004 -1.156 -4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.149 -1.735 -3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.744 -1.227 -5.319 1.00 0.00 H new ATOM 607 N GLU A 45 3.372 -3.031 -7.646 1.00 0.00 N ATOM 608 CA GLU A 45 3.133 -3.010 -9.084 1.00 0.00 C ATOM 609 C GLU A 45 2.180 -4.129 -9.494 1.00 0.00 C ATOM 610 O GLU A 45 1.258 -3.917 -10.283 1.00 0.00 O ATOM 611 CB GLU A 45 4.453 -3.145 -9.845 1.00 0.00 C ATOM 612 CG GLU A 45 5.144 -1.817 -10.107 1.00 0.00 C ATOM 613 CD GLU A 45 4.701 -1.176 -11.408 1.00 0.00 C ATOM 614 OE1 GLU A 45 3.479 -1.003 -11.599 1.00 0.00 O ATOM 615 OE2 GLU A 45 5.577 -0.846 -12.235 1.00 0.00 O ATOM 0 H GLU A 45 4.355 -2.968 -7.380 1.00 0.00 H new ATOM 0 HA GLU A 45 2.673 -2.054 -9.336 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.125 -3.789 -9.278 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.264 -3.641 -10.797 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.938 -1.135 -9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.223 -1.971 -10.131 1.00 0.00 H new ATOM 622 N HIS A 46 2.409 -5.321 -8.954 1.00 0.00 N ATOM 623 CA HIS A 46 1.572 -6.475 -9.263 1.00 0.00 C ATOM 624 C HIS A 46 0.180 -6.313 -8.660 1.00 0.00 C ATOM 625 O HIS A 46 -0.822 -6.668 -9.282 1.00 0.00 O ATOM 626 CB HIS A 46 2.220 -7.757 -8.741 1.00 0.00 C ATOM 627 CG HIS A 46 3.562 -8.039 -9.345 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.958 -9.297 -9.746 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.601 -7.215 -9.617 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.182 -9.235 -10.237 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.595 -7.983 -10.171 1.00 0.00 N ATOM 0 H HIS A 46 3.168 -5.514 -8.300 1.00 0.00 H new ATOM 0 HA HIS A 46 1.474 -6.542 -10.347 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.326 -7.686 -7.658 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.556 -8.598 -8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.641 -6.152 -9.433 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.749 -10.067 -10.627 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.505 -7.642 -10.481 1.00 0.00 H new ATOM 640 N ILE A 47 0.126 -5.776 -7.445 1.00 0.00 N ATOM 641 CA ILE A 47 -1.143 -5.567 -6.759 1.00 0.00 C ATOM 642 C ILE A 47 -1.991 -4.523 -7.477 1.00 0.00 C ATOM 643 O ILE A 47 -1.492 -3.474 -7.884 1.00 0.00 O ATOM 644 CB ILE A 47 -0.928 -5.122 -5.301 1.00 0.00 C ATOM 645 CG1 ILE A 47 -0.116 -6.172 -4.539 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.266 -4.881 -4.617 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.387 -5.690 -3.196 1.00 0.00 C ATOM 0 H ILE A 47 0.946 -5.478 -6.916 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.666 -6.523 -6.765 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.369 -4.186 -5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.733 -7.058 -4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.735 -6.475 -5.149 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.097 -4.567 -3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.811 -4.102 -5.149 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.849 -5.802 -4.624 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.954 -6.486 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.030 -4.822 -3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.460 -5.415 -2.568 1.00 0.00 H new ATOM 659 N LYS A 48 -3.278 -4.816 -7.629 1.00 0.00 N ATOM 660 CA LYS A 48 -4.199 -3.902 -8.295 1.00 0.00 C ATOM 661 C LYS A 48 -5.216 -3.339 -7.307 1.00 0.00 C ATOM 662 O LYS A 48 -5.399 -2.126 -7.216 1.00 0.00 O ATOM 663 CB LYS A 48 -4.923 -4.618 -9.437 1.00 0.00 C ATOM 664 CG LYS A 48 -4.096 -4.731 -10.706 1.00 0.00 C ATOM 665 CD LYS A 48 -4.083 -3.425 -11.482 1.00 0.00 C ATOM 666 CE LYS A 48 -5.398 -3.198 -12.212 1.00 0.00 C ATOM 667 NZ LYS A 48 -5.586 -4.164 -13.330 1.00 0.00 N ATOM 0 H LYS A 48 -3.708 -5.680 -7.300 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.619 -3.074 -8.703 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.205 -5.618 -9.107 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.847 -4.084 -9.662 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.075 -5.014 -10.452 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.500 -5.525 -11.335 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.897 -2.596 -10.799 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.264 -3.436 -12.201 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.225 -3.292 -11.508 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.426 -2.181 -12.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.325 -3.813 -13.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.693 -4.267 -13.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.871 -5.088 -12.946 1.00 0.00 H new ATOM 681 N GLN A 49 -5.873 -4.228 -6.570 1.00 0.00 N ATOM 682 CA GLN A 49 -6.871 -3.819 -5.589 1.00 0.00 C ATOM 683 C GLN A 49 -6.648 -4.527 -4.257 1.00 0.00 C ATOM 684 O GLN A 49 -7.234 -5.579 -3.996 1.00 0.00 O ATOM 685 CB GLN A 49 -8.279 -4.114 -6.108 1.00 0.00 C ATOM 686 CG GLN A 49 -8.491 -5.569 -6.497 1.00 0.00 C ATOM 687 CD GLN A 49 -9.634 -5.750 -7.477 1.00 0.00 C ATOM 688 OE1 GLN A 49 -9.419 -5.878 -8.682 1.00 0.00 O ATOM 689 NE2 GLN A 49 -10.858 -5.763 -6.963 1.00 0.00 N ATOM 0 H GLN A 49 -5.732 -5.236 -6.633 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.768 -2.746 -5.430 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -9.004 -3.842 -5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.478 -3.482 -6.974 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.574 -5.961 -6.937 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.690 -6.156 -5.600 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.990 -5.653 -5.958 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.666 -5.883 -7.574 1.00 0.00 H new ATOM 698 N TYR A 50 -5.799 -3.946 -3.418 1.00 0.00 N ATOM 699 CA TYR A 50 -5.496 -4.523 -2.114 1.00 0.00 C ATOM 700 C TYR A 50 -6.468 -4.013 -1.054 1.00 0.00 C ATOM 701 O TYR A 50 -6.966 -2.891 -1.140 1.00 0.00 O ATOM 702 CB TYR A 50 -4.059 -4.192 -1.707 1.00 0.00 C ATOM 703 CG TYR A 50 -3.718 -4.612 -0.295 1.00 0.00 C ATOM 704 CD1 TYR A 50 -4.089 -3.831 0.792 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.025 -5.790 -0.049 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.778 -4.210 2.084 1.00 0.00 C ATOM 707 CE2 TYR A 50 -2.711 -6.179 1.240 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.090 -5.385 2.302 1.00 0.00 C ATOM 709 OH TYR A 50 -2.779 -5.768 3.587 1.00 0.00 O ATOM 0 H TYR A 50 -5.308 -3.075 -3.618 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.604 -5.605 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.373 -4.681 -2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.900 -3.118 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.630 -2.911 0.625 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.726 -6.413 -0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.072 -3.590 2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -2.172 -7.099 1.414 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.294 -6.620 3.566 1.00 0.00 H new ATOM 719 N LYS A 51 -6.732 -4.846 -0.053 1.00 0.00 N ATOM 720 CA LYS A 51 -7.641 -4.482 1.027 1.00 0.00 C ATOM 721 C LYS A 51 -6.880 -3.862 2.194 1.00 0.00 C ATOM 722 O LYS A 51 -6.379 -4.570 3.068 1.00 0.00 O ATOM 723 CB LYS A 51 -8.416 -5.712 1.505 1.00 0.00 C ATOM 724 CG LYS A 51 -9.389 -5.417 2.633 1.00 0.00 C ATOM 725 CD LYS A 51 -10.186 -6.652 3.020 1.00 0.00 C ATOM 726 CE LYS A 51 -11.245 -6.981 1.979 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.397 -7.715 2.572 1.00 0.00 N ATOM 0 H LYS A 51 -6.329 -5.779 0.033 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.344 -3.743 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.965 -6.134 0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.708 -6.471 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.841 -5.050 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.071 -4.624 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.511 -7.500 3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.663 -6.491 3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.600 -6.059 1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.800 -7.583 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.097 -7.921 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.063 -8.607 2.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.838 -7.131 3.311 1.00 0.00 H new ATOM 741 N CYS A 52 -6.797 -2.536 2.202 1.00 0.00 N ATOM 742 CA CYS A 52 -6.098 -1.820 3.262 1.00 0.00 C ATOM 743 C CYS A 52 -6.350 -2.473 4.618 1.00 0.00 C ATOM 744 O CYS A 52 -7.358 -3.146 4.833 1.00 0.00 O ATOM 745 CB CYS A 52 -6.544 -0.357 3.298 1.00 0.00 C ATOM 746 SG CYS A 52 -8.063 -0.066 4.261 1.00 0.00 S ATOM 0 H CYS A 52 -7.205 -1.935 1.486 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.029 -1.862 3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.739 0.247 3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.702 -0.011 2.276 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.695 0.961 3.775 1.00 0.00 H new ATOM 751 N PRO A 53 -5.413 -2.271 5.556 1.00 0.00 N ATOM 752 CA PRO A 53 -5.511 -2.831 6.907 1.00 0.00 C ATOM 753 C PRO A 53 -6.614 -2.173 7.729 1.00 0.00 C ATOM 754 O PRO A 53 -6.951 -2.637 8.818 1.00 0.00 O ATOM 755 CB PRO A 53 -4.139 -2.530 7.516 1.00 0.00 C ATOM 756 CG PRO A 53 -3.643 -1.342 6.765 1.00 0.00 C ATOM 757 CD PRO A 53 -4.185 -1.479 5.369 1.00 0.00 C ATOM 0 HA PRO A 53 -5.763 -3.891 6.891 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.217 -2.320 8.583 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.463 -3.378 7.407 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.986 -0.417 7.228 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.553 -1.311 6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.398 -0.507 4.923 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.478 -1.984 4.711 1.00 0.00 H new ATOM 765 N SER A 54 -7.174 -1.089 7.199 1.00 0.00 N ATOM 766 CA SER A 54 -8.237 -0.366 7.886 1.00 0.00 C ATOM 767 C SER A 54 -9.596 -1.000 7.604 1.00 0.00 C ATOM 768 O SER A 54 -10.525 -0.886 8.404 1.00 0.00 O ATOM 769 CB SER A 54 -8.247 1.101 7.452 1.00 0.00 C ATOM 770 OG SER A 54 -8.991 1.897 8.358 1.00 0.00 O ATOM 0 H SER A 54 -6.909 -0.693 6.297 1.00 0.00 H new ATOM 0 HA SER A 54 -8.046 -0.420 8.958 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.224 1.473 7.392 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.675 1.185 6.453 1.00 0.00 H new ATOM 0 HG SER A 54 -8.980 2.830 8.059 1.00 0.00 H new ATOM 776 N CYS A 55 -9.703 -1.671 6.462 1.00 0.00 N ATOM 777 CA CYS A 55 -10.946 -2.325 6.073 1.00 0.00 C ATOM 778 C CYS A 55 -10.956 -3.784 6.517 1.00 0.00 C ATOM 779 O CYS A 55 -11.884 -4.233 7.190 1.00 0.00 O ATOM 780 CB CYS A 55 -11.138 -2.241 4.557 1.00 0.00 C ATOM 781 SG CYS A 55 -11.502 -0.564 3.945 1.00 0.00 S ATOM 0 H CYS A 55 -8.943 -1.776 5.790 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.769 -1.808 6.567 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.236 -2.607 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.951 -2.906 4.267 1.00 0.00 H new ATOM 0 HG CYS A 55 -10.397 0.114 3.853 1.00 0.00 H new ATOM 786 N SER A 56 -9.917 -4.520 6.137 1.00 0.00 N ATOM 787 CA SER A 56 -9.807 -5.930 6.493 1.00 0.00 C ATOM 788 C SER A 56 -10.014 -6.130 7.991 1.00 0.00 C ATOM 789 O SER A 56 -10.407 -7.207 8.436 1.00 0.00 O ATOM 790 CB SER A 56 -8.440 -6.477 6.079 1.00 0.00 C ATOM 791 OG SER A 56 -7.473 -6.255 7.091 1.00 0.00 O ATOM 0 H SER A 56 -9.139 -4.163 5.582 1.00 0.00 H new ATOM 0 HA SER A 56 -10.586 -6.475 5.960 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.519 -7.545 5.875 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.119 -5.999 5.154 1.00 0.00 H new ATOM 0 HG SER A 56 -6.609 -6.615 6.802 1.00 0.00 H new ATOM 797 N ASN A 57 -9.747 -5.082 8.764 1.00 0.00 N ATOM 798 CA ASN A 57 -9.904 -5.141 10.213 1.00 0.00 C ATOM 799 C ASN A 57 -11.353 -5.429 10.592 1.00 0.00 C ATOM 800 O ASN A 57 -11.642 -6.400 11.292 1.00 0.00 O ATOM 801 CB ASN A 57 -9.450 -3.826 10.850 1.00 0.00 C ATOM 802 CG ASN A 57 -8.951 -4.013 12.269 1.00 0.00 C ATOM 803 OD1 ASN A 57 -9.735 -4.030 13.218 1.00 0.00 O ATOM 804 ND2 ASN A 57 -7.639 -4.154 12.421 1.00 0.00 N ATOM 0 H ASN A 57 -9.421 -4.182 8.411 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.281 -5.953 10.588 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.658 -3.387 10.244 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.280 -3.120 10.850 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.244 -4.283 13.353 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.026 -4.134 11.606 1.00 0.00 H new