USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 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 12 SER OG : rot 180:sc= -2.44! USER MOD Set 1.2: A 15 GLN : amide:sc= -1.67! C(o=-4.1!,f=-13!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.117 K(o=0.31,f=-1.7) USER MOD Set 2.2: A 19 TYR OH : rot -59:sc= 0.191 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.291 K(o=-0.29,f=-3.2!) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.444! C(o=-1.5!,f=-0.44!) USER MOD Single : B 4 GLN : amide:sc= -0.222 K(o=-0.22,f=-4.2!) USER MOD Single : B 5 HIS : no HD1:sc= -11.9! C(o=-12!,f=-15!) USER MOD Single : B 9 SER OG : rot -82:sc= 0.306 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.72! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.524 4.422 2.350 1.00 0.00 N ATOM 11 CA ILE A 2 1.969 4.276 2.018 1.00 0.00 C ATOM 12 C ILE A 2 2.316 5.182 0.835 1.00 0.00 C ATOM 13 O ILE A 2 3.398 5.727 0.756 1.00 0.00 O ATOM 14 CB ILE A 2 2.264 2.822 1.649 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.657 2.724 1.021 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.221 2.332 0.648 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.717 3.048 2.075 1.00 0.00 C ATOM 0 HA ILE A 2 2.569 4.561 2.882 1.00 0.00 H new ATOM 0 HB ILE A 2 2.227 2.205 2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.819 1.722 0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.739 3.416 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.429 1.295 0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.229 2.400 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.259 2.950 -0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.708 2.978 1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.559 4.059 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.640 2.338 2.899 1.00 0.00 H new ATOM 29 N VAL A 3 1.408 5.343 -0.089 1.00 0.00 N ATOM 30 CA VAL A 3 1.704 6.214 -1.266 1.00 0.00 C ATOM 31 C VAL A 3 1.948 7.648 -0.802 1.00 0.00 C ATOM 32 O VAL A 3 2.944 8.247 -1.132 1.00 0.00 O ATOM 33 CB VAL A 3 0.544 6.200 -2.272 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.333 4.781 -2.792 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.744 6.703 -1.607 1.00 0.00 C ATOM 0 H VAL A 3 0.482 4.915 -0.082 1.00 0.00 H new ATOM 0 HA VAL A 3 2.596 5.824 -1.757 1.00 0.00 H new ATOM 0 HB VAL A 3 0.791 6.860 -3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.491 4.774 -3.506 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.242 4.435 -3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.097 4.119 -1.959 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.558 6.688 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.995 6.057 -0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.595 7.722 -1.250 1.00 0.00 H new ATOM 45 N GLU A 4 1.054 8.211 -0.044 1.00 0.00 N ATOM 46 CA GLU A 4 1.269 9.610 0.410 1.00 0.00 C ATOM 47 C GLU A 4 2.436 9.653 1.396 1.00 0.00 C ATOM 48 O GLU A 4 2.904 10.709 1.772 1.00 0.00 O ATOM 49 CB GLU A 4 0.001 10.134 1.086 1.00 0.00 C ATOM 50 CG GLU A 4 -1.179 10.015 0.119 1.00 0.00 C ATOM 51 CD GLU A 4 -2.317 10.923 0.590 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.134 11.600 1.588 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.352 10.924 -0.055 1.00 0.00 O ATOM 0 H GLU A 4 0.193 7.770 0.278 1.00 0.00 H new ATOM 0 HA GLU A 4 1.500 10.238 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.201 9.566 1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.138 11.174 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.868 10.296 -0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.521 8.981 0.070 1.00 0.00 H new ATOM 60 N GLN A 5 2.918 8.516 1.812 1.00 0.00 N ATOM 61 CA GLN A 5 4.062 8.501 2.763 1.00 0.00 C ATOM 62 C GLN A 5 5.368 8.509 1.967 1.00 0.00 C ATOM 63 O GLN A 5 6.334 9.143 2.344 1.00 0.00 O ATOM 64 CB GLN A 5 3.996 7.241 3.627 1.00 0.00 C ATOM 65 CG GLN A 5 4.896 7.417 4.850 1.00 0.00 C ATOM 66 CD GLN A 5 4.189 6.867 6.090 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.401 5.947 5.996 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.440 7.395 7.256 1.00 0.00 N ATOM 0 H GLN A 5 2.570 7.598 1.535 1.00 0.00 H new ATOM 0 HA GLN A 5 4.017 9.378 3.408 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.969 7.055 3.941 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.314 6.373 3.049 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.841 6.896 4.697 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.133 8.472 4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.102 8.167 7.334 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.975 7.036 8.089 1.00 0.00 H new ATOM 77 N CYS A 6 5.401 7.811 0.865 1.00 0.00 N ATOM 78 CA CYS A 6 6.637 7.778 0.038 1.00 0.00 C ATOM 79 C CYS A 6 6.436 8.643 -1.209 1.00 0.00 C ATOM 80 O CYS A 6 7.380 9.131 -1.799 1.00 0.00 O ATOM 81 CB CYS A 6 6.932 6.334 -0.374 1.00 0.00 C ATOM 82 SG CYS A 6 7.217 5.331 1.105 1.00 0.00 S ATOM 0 H CYS A 6 4.622 7.261 0.502 1.00 0.00 H new ATOM 0 HA CYS A 6 7.477 8.167 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.096 5.930 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.807 6.301 -1.023 1.00 0.00 H new ATOM 87 N CYS A 7 5.211 8.833 -1.612 1.00 0.00 N ATOM 88 CA CYS A 7 4.935 9.665 -2.820 1.00 0.00 C ATOM 89 C CYS A 7 4.983 11.149 -2.448 1.00 0.00 C ATOM 90 O CYS A 7 5.272 11.995 -3.272 1.00 0.00 O ATOM 91 CB CYS A 7 3.545 9.326 -3.369 1.00 0.00 C ATOM 92 SG CYS A 7 3.500 9.642 -5.153 1.00 0.00 S ATOM 0 H CYS A 7 4.384 8.447 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 7 5.690 9.456 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.309 8.281 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.788 9.926 -2.864 1.00 0.00 H new ATOM 97 N THR A 8 4.703 11.475 -1.216 1.00 0.00 N ATOM 98 CA THR A 8 4.734 12.905 -0.801 1.00 0.00 C ATOM 99 C THR A 8 5.955 13.145 0.087 1.00 0.00 C ATOM 100 O THR A 8 6.419 14.258 0.240 1.00 0.00 O ATOM 101 CB THR A 8 3.458 13.238 -0.023 1.00 0.00 C ATOM 102 OG1 THR A 8 2.356 13.275 -0.919 1.00 0.00 O ATOM 103 CG2 THR A 8 3.612 14.598 0.655 1.00 0.00 C ATOM 0 H THR A 8 4.455 10.814 -0.480 1.00 0.00 H new ATOM 0 HA THR A 8 4.794 13.543 -1.683 1.00 0.00 H new ATOM 0 HB THR A 8 3.285 12.475 0.736 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.538 13.486 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.703 14.834 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.458 14.568 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.785 15.364 -0.101 1.00 0.00 H new ATOM 111 N SER A 9 6.477 12.106 0.669 1.00 0.00 N ATOM 112 CA SER A 9 7.671 12.256 1.547 1.00 0.00 C ATOM 113 C SER A 9 8.688 11.165 1.210 1.00 0.00 C ATOM 114 O SER A 9 8.681 10.607 0.131 1.00 0.00 O ATOM 115 CB SER A 9 7.248 12.125 3.010 1.00 0.00 C ATOM 116 OG SER A 9 7.577 13.321 3.704 1.00 0.00 O ATOM 0 H SER A 9 6.127 11.152 0.575 1.00 0.00 H new ATOM 0 HA SER A 9 8.121 13.236 1.387 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.176 11.937 3.075 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.750 11.274 3.471 1.00 0.00 H new ATOM 0 HG SER A 9 7.305 13.240 4.642 1.00 0.00 H new ATOM 122 N ILE A 10 9.563 10.853 2.126 1.00 0.00 N ATOM 123 CA ILE A 10 10.575 9.793 1.857 1.00 0.00 C ATOM 124 C ILE A 10 10.436 8.682 2.898 1.00 0.00 C ATOM 125 O ILE A 10 10.045 8.918 4.024 1.00 0.00 O ATOM 126 CB ILE A 10 11.985 10.388 1.943 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.245 11.310 0.744 1.00 0.00 C ATOM 128 CG2 ILE A 10 13.013 9.260 1.940 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.451 12.605 0.913 1.00 0.00 C ATOM 0 H ILE A 10 9.621 11.286 3.048 1.00 0.00 H new ATOM 0 HA ILE A 10 10.412 9.387 0.859 1.00 0.00 H new ATOM 0 HB ILE A 10 12.069 10.965 2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.309 11.531 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.955 10.811 -0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.016 9.682 2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.841 8.608 2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.917 8.683 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.636 13.259 0.061 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.387 12.375 0.969 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.763 13.106 1.830 1.00 0.00 H new ATOM 141 N CYS A 11 10.756 7.471 2.532 1.00 0.00 N ATOM 142 CA CYS A 11 10.646 6.346 3.505 1.00 0.00 C ATOM 143 C CYS A 11 11.914 5.492 3.440 1.00 0.00 C ATOM 144 O CYS A 11 12.582 5.433 2.427 1.00 0.00 O ATOM 145 CB CYS A 11 9.426 5.483 3.164 1.00 0.00 C ATOM 146 SG CYS A 11 9.219 5.397 1.367 1.00 0.00 S ATOM 0 H CYS A 11 11.088 7.212 1.603 1.00 0.00 H new ATOM 0 HA CYS A 11 10.529 6.748 4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.552 4.481 3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.531 5.904 3.623 1.00 0.00 H new ATOM 151 N SER A 12 12.256 4.832 4.515 1.00 0.00 N ATOM 152 CA SER A 12 13.484 3.988 4.508 1.00 0.00 C ATOM 153 C SER A 12 13.100 2.525 4.288 1.00 0.00 C ATOM 154 O SER A 12 12.018 2.097 4.636 1.00 0.00 O ATOM 155 CB SER A 12 14.204 4.131 5.850 1.00 0.00 C ATOM 156 OG SER A 12 13.270 3.946 6.905 1.00 0.00 O ATOM 0 H SER A 12 11.739 4.841 5.394 1.00 0.00 H new ATOM 0 HA SER A 12 14.143 4.312 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.006 3.397 5.926 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.665 5.116 5.925 1.00 0.00 H new ATOM 0 HG SER A 12 13.728 4.036 7.767 1.00 0.00 H new ATOM 162 N LEU A 13 13.979 1.751 3.710 1.00 0.00 N ATOM 163 CA LEU A 13 13.662 0.315 3.469 1.00 0.00 C ATOM 164 C LEU A 13 13.034 -0.282 4.730 1.00 0.00 C ATOM 165 O LEU A 13 11.976 -0.877 4.683 1.00 0.00 O ATOM 166 CB LEU A 13 14.947 -0.440 3.127 1.00 0.00 C ATOM 167 CG LEU A 13 15.077 -0.560 1.607 1.00 0.00 C ATOM 168 CD1 LEU A 13 15.200 0.836 0.994 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.324 -1.376 1.266 1.00 0.00 C ATOM 0 H LEU A 13 14.902 2.051 3.395 1.00 0.00 H new ATOM 0 HA LEU A 13 12.962 0.228 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.810 0.085 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.931 -1.431 3.581 1.00 0.00 H new ATOM 0 HG LEU A 13 14.194 -1.058 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 13 15.293 0.751 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.312 1.420 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 13 16.083 1.333 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.418 -1.462 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 13 17.206 -0.878 1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.239 -2.371 1.703 1.00 0.00 H new ATOM 181 N TYR A 14 13.672 -0.124 5.858 1.00 0.00 N ATOM 182 CA TYR A 14 13.098 -0.680 7.115 1.00 0.00 C ATOM 183 C TYR A 14 11.615 -0.315 7.180 1.00 0.00 C ATOM 184 O TYR A 14 10.773 -1.141 7.475 1.00 0.00 O ATOM 185 CB TYR A 14 13.826 -0.085 8.322 1.00 0.00 C ATOM 186 CG TYR A 14 13.872 -1.104 9.436 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.836 -1.158 10.379 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.950 -1.994 9.528 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.878 -2.104 11.412 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.993 -2.940 10.561 1.00 0.00 C ATOM 191 CZ TYR A 14 13.957 -2.995 11.504 1.00 0.00 C ATOM 192 OH TYR A 14 13.998 -3.924 12.522 1.00 0.00 O ATOM 0 H TYR A 14 14.562 0.364 5.963 1.00 0.00 H new ATOM 0 HA TYR A 14 13.216 -1.764 7.129 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.838 0.208 8.041 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.315 0.816 8.660 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.006 -0.471 10.309 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.749 -1.951 8.802 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.079 -2.147 12.138 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.824 -3.626 10.631 1.00 0.00 H new ATOM 0 HH TYR A 14 14.812 -4.464 12.440 1.00 0.00 H new ATOM 202 N GLN A 15 11.289 0.915 6.893 1.00 0.00 N ATOM 203 CA GLN A 15 9.861 1.333 6.922 1.00 0.00 C ATOM 204 C GLN A 15 9.157 0.749 5.699 1.00 0.00 C ATOM 205 O GLN A 15 7.995 0.396 5.742 1.00 0.00 O ATOM 206 CB GLN A 15 9.767 2.860 6.878 1.00 0.00 C ATOM 207 CG GLN A 15 10.455 3.459 8.107 1.00 0.00 C ATOM 208 CD GLN A 15 10.966 4.861 7.771 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.829 5.320 6.654 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.554 5.568 8.698 1.00 0.00 N ATOM 0 H GLN A 15 11.951 1.648 6.640 1.00 0.00 H new ATOM 0 HA GLN A 15 9.390 0.973 7.837 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.236 3.236 5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.722 3.168 6.849 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.756 3.505 8.942 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.283 2.823 8.420 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.670 5.184 9.636 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.898 6.504 8.484 1.00 0.00 H new ATOM 219 N LEU A 16 9.862 0.646 4.607 1.00 0.00 N ATOM 220 CA LEU A 16 9.255 0.085 3.370 1.00 0.00 C ATOM 221 C LEU A 16 9.017 -1.413 3.563 1.00 0.00 C ATOM 222 O LEU A 16 8.175 -2.008 2.922 1.00 0.00 O ATOM 223 CB LEU A 16 10.212 0.315 2.197 1.00 0.00 C ATOM 224 CG LEU A 16 9.503 1.114 1.103 1.00 0.00 C ATOM 225 CD1 LEU A 16 10.492 2.090 0.461 1.00 0.00 C ATOM 226 CD2 LEU A 16 8.969 0.157 0.036 1.00 0.00 C ATOM 0 H LEU A 16 10.838 0.928 4.519 1.00 0.00 H new ATOM 0 HA LEU A 16 8.304 0.575 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.097 0.852 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.552 -0.641 1.800 1.00 0.00 H new ATOM 0 HG LEU A 16 8.674 1.670 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.987 2.660 -0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.874 2.773 1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 16 11.321 1.533 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.464 0.727 -0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.798 -0.400 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.264 -0.539 0.491 1.00 0.00 H new ATOM 238 N GLU A 17 9.751 -2.023 4.451 1.00 0.00 N ATOM 239 CA GLU A 17 9.567 -3.482 4.692 1.00 0.00 C ATOM 240 C GLU A 17 8.351 -3.691 5.590 1.00 0.00 C ATOM 241 O GLU A 17 7.789 -4.767 5.654 1.00 0.00 O ATOM 242 CB GLU A 17 10.813 -4.055 5.369 1.00 0.00 C ATOM 243 CG GLU A 17 11.950 -4.153 4.350 1.00 0.00 C ATOM 244 CD GLU A 17 12.997 -5.150 4.846 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.328 -5.098 6.020 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.450 -5.950 4.045 1.00 0.00 O ATOM 0 H GLU A 17 10.470 -1.575 5.020 1.00 0.00 H new ATOM 0 HA GLU A 17 9.413 -3.993 3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.112 -3.419 6.202 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.595 -5.040 5.782 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.559 -4.471 3.383 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.406 -3.174 4.203 1.00 0.00 H new ATOM 253 N ASN A 18 7.925 -2.662 6.268 1.00 0.00 N ATOM 254 CA ASN A 18 6.730 -2.790 7.142 1.00 0.00 C ATOM 255 C ASN A 18 5.480 -2.836 6.261 1.00 0.00 C ATOM 256 O ASN A 18 4.369 -2.935 6.743 1.00 0.00 O ATOM 257 CB ASN A 18 6.653 -1.573 8.066 1.00 0.00 C ATOM 258 CG ASN A 18 7.255 -1.923 9.427 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.691 -3.037 9.644 1.00 0.00 O ATOM 260 ND2 ASN A 18 7.299 -1.013 10.361 1.00 0.00 N ATOM 0 H ASN A 18 8.355 -1.737 6.253 1.00 0.00 H new ATOM 0 HA ASN A 18 6.797 -3.699 7.740 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.191 -0.734 7.624 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.616 -1.260 8.186 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.699 -1.236 11.272 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.933 -0.078 10.180 1.00 0.00 H new ATOM 267 N TYR A 19 5.656 -2.750 4.969 1.00 0.00 N ATOM 268 CA TYR A 19 4.494 -2.769 4.048 1.00 0.00 C ATOM 269 C TYR A 19 4.420 -4.118 3.333 1.00 0.00 C ATOM 270 O TYR A 19 3.514 -4.377 2.566 1.00 0.00 O ATOM 271 CB TYR A 19 4.678 -1.645 3.033 1.00 0.00 C ATOM 272 CG TYR A 19 4.549 -0.318 3.751 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.282 0.231 3.996 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.699 0.355 4.189 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.167 1.453 4.672 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.582 1.575 4.867 1.00 0.00 C ATOM 277 CZ TYR A 19 4.316 2.125 5.108 1.00 0.00 C ATOM 278 OH TYR A 19 4.202 3.326 5.776 1.00 0.00 O ATOM 0 H TYR A 19 6.565 -2.667 4.513 1.00 0.00 H new ATOM 0 HA TYR A 19 3.567 -2.625 4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.655 -1.723 2.555 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.930 -1.722 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.395 -0.288 3.664 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.675 -0.068 4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.191 1.877 4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.468 2.092 5.204 1.00 0.00 H new ATOM 0 HH TYR A 19 3.743 3.976 5.204 1.00 0.00 H new ATOM 288 N CYS A 20 5.366 -4.983 3.579 1.00 0.00 N ATOM 289 CA CYS A 20 5.345 -6.313 2.913 1.00 0.00 C ATOM 290 C CYS A 20 4.456 -7.268 3.712 1.00 0.00 C ATOM 291 O CYS A 20 4.379 -7.193 4.921 1.00 0.00 O ATOM 292 CB CYS A 20 6.765 -6.878 2.850 1.00 0.00 C ATOM 293 SG CYS A 20 7.937 -5.566 2.427 1.00 0.00 S ATOM 0 H CYS A 20 6.151 -4.825 4.211 1.00 0.00 H new ATOM 0 HA CYS A 20 4.952 -6.205 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.032 -7.319 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.815 -7.675 2.108 1.00 0.00 H new ATOM 352 N ASN B 3 17.144 7.721 0.966 1.00 0.00 N ATOM 353 CA ASN B 3 16.020 8.685 1.133 1.00 0.00 C ATOM 354 C ASN B 3 15.448 9.034 -0.238 1.00 0.00 C ATOM 355 O ASN B 3 16.063 9.731 -1.023 1.00 0.00 O ATOM 356 CB ASN B 3 16.527 9.956 1.818 1.00 0.00 C ATOM 357 CG ASN B 3 17.882 10.349 1.228 1.00 0.00 C ATOM 358 OD1 ASN B 3 18.033 11.536 0.705 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 18.813 9.569 1.243 1.00 0.00 N flip ATOM 0 HA ASN B 3 15.242 8.234 1.749 1.00 0.00 H new ATOM 0 HB2 ASN B 3 15.810 10.766 1.681 1.00 0.00 H new ATOM 0 HB3 ASN B 3 16.620 9.791 2.891 1.00 0.00 H new ATOM 0 HD21 ASN B 3 18.695 8.642 1.652 1.00 0.00 H new ATOM 0 HD22 ASN B 3 19.713 9.841 0.847 1.00 0.00 H new ATOM 366 N GLN B 4 14.281 8.540 -0.539 1.00 0.00 N ATOM 367 CA GLN B 4 13.674 8.822 -1.862 1.00 0.00 C ATOM 368 C GLN B 4 12.147 8.749 -1.765 1.00 0.00 C ATOM 369 O GLN B 4 11.596 8.284 -0.785 1.00 0.00 O ATOM 370 CB GLN B 4 14.178 7.766 -2.838 1.00 0.00 C ATOM 371 CG GLN B 4 13.320 7.768 -4.106 1.00 0.00 C ATOM 372 CD GLN B 4 13.904 6.783 -5.120 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.476 5.649 -5.198 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.873 7.172 -5.904 1.00 0.00 N ATOM 0 H GLN B 4 13.722 7.951 0.078 1.00 0.00 H new ATOM 0 HA GLN B 4 13.949 9.821 -2.200 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.219 7.964 -3.094 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.146 6.782 -2.370 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.294 7.491 -3.864 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.287 8.770 -4.534 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.232 8.125 -5.838 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.271 6.523 -6.583 1.00 0.00 H new ATOM 383 N HIS B 5 11.464 9.202 -2.783 1.00 0.00 N ATOM 384 CA HIS B 5 9.977 9.160 -2.770 1.00 0.00 C ATOM 385 C HIS B 5 9.499 8.033 -3.690 1.00 0.00 C ATOM 386 O HIS B 5 10.012 7.846 -4.775 1.00 0.00 O ATOM 387 CB HIS B 5 9.424 10.494 -3.276 1.00 0.00 C ATOM 388 CG HIS B 5 10.155 11.630 -2.613 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.531 11.719 -2.647 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.692 12.711 -1.914 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.860 12.834 -1.979 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.768 13.473 -1.513 1.00 0.00 N ATOM 0 H HIS B 5 11.877 9.601 -3.626 1.00 0.00 H new ATOM 0 HA HIS B 5 9.625 8.983 -1.754 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.537 10.558 -4.358 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.357 10.561 -3.062 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.654 12.931 -1.710 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.873 13.177 -1.832 1.00 0.00 H new ATOM 0 HE2 HIS B 5 10.743 14.340 -0.976 1.00 0.00 H new ATOM 400 N LEU B 6 8.519 7.285 -3.265 1.00 0.00 N ATOM 401 CA LEU B 6 8.004 6.171 -4.112 1.00 0.00 C ATOM 402 C LEU B 6 6.524 6.416 -4.414 1.00 0.00 C ATOM 403 O LEU B 6 5.862 7.175 -3.734 1.00 0.00 O ATOM 404 CB LEU B 6 8.173 4.842 -3.365 1.00 0.00 C ATOM 405 CG LEU B 6 9.548 4.239 -3.677 1.00 0.00 C ATOM 406 CD1 LEU B 6 10.619 5.333 -3.672 1.00 0.00 C ATOM 407 CD2 LEU B 6 9.896 3.194 -2.615 1.00 0.00 C ATOM 0 H LEU B 6 8.051 7.397 -2.366 1.00 0.00 H new ATOM 0 HA LEU B 6 8.562 6.127 -5.047 1.00 0.00 H new ATOM 0 HB2 LEU B 6 8.072 5.003 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.386 4.147 -3.659 1.00 0.00 H new ATOM 0 HG LEU B 6 9.515 3.774 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU B 6 11.591 4.892 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU B 6 10.378 6.081 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.652 5.806 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU B 6 10.873 2.764 -2.834 1.00 0.00 H new ATOM 0 HD22 LEU B 6 9.920 3.667 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU B 6 9.143 2.406 -2.620 1.00 0.00 H new ATOM 419 N CYS B 7 5.998 5.785 -5.432 1.00 0.00 N ATOM 420 CA CYS B 7 4.562 5.998 -5.782 1.00 0.00 C ATOM 421 C CYS B 7 4.014 4.773 -6.521 1.00 0.00 C ATOM 422 O CYS B 7 4.564 4.339 -7.513 1.00 0.00 O ATOM 423 CB CYS B 7 4.437 7.219 -6.698 1.00 0.00 C ATOM 424 SG CYS B 7 5.120 8.679 -5.878 1.00 0.00 S ATOM 0 H CYS B 7 6.500 5.133 -6.035 1.00 0.00 H new ATOM 0 HA CYS B 7 3.995 6.155 -4.864 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.965 7.037 -7.634 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.390 7.389 -6.950 1.00 0.00 H new ATOM 429 N GLY B 8 2.921 4.232 -6.053 1.00 0.00 N ATOM 430 CA GLY B 8 2.306 3.048 -6.726 1.00 0.00 C ATOM 431 C GLY B 8 3.388 2.099 -7.245 1.00 0.00 C ATOM 432 O GLY B 8 4.104 1.479 -6.484 1.00 0.00 O ATOM 0 H GLY B 8 2.423 4.562 -5.226 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.658 2.521 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.678 3.379 -7.553 1.00 0.00 H new ATOM 436 N SER B 9 3.501 1.972 -8.541 1.00 0.00 N ATOM 437 CA SER B 9 4.524 1.056 -9.120 1.00 0.00 C ATOM 438 C SER B 9 5.835 1.193 -8.348 1.00 0.00 C ATOM 439 O SER B 9 6.227 0.299 -7.636 1.00 0.00 O ATOM 440 CB SER B 9 4.756 1.409 -10.589 1.00 0.00 C ATOM 441 OG SER B 9 5.604 0.432 -11.179 1.00 0.00 O ATOM 0 H SER B 9 2.926 2.465 -9.224 1.00 0.00 H new ATOM 0 HA SER B 9 4.168 0.028 -9.046 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.805 1.450 -11.120 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.209 2.397 -10.670 1.00 0.00 H new ATOM 0 HG SER B 9 6.539 0.643 -10.974 1.00 0.00 H new ATOM 447 N ASP B 10 6.516 2.303 -8.475 1.00 0.00 N ATOM 448 CA ASP B 10 7.798 2.470 -7.726 1.00 0.00 C ATOM 449 C ASP B 10 7.595 1.972 -6.297 1.00 0.00 C ATOM 450 O ASP B 10 8.478 1.391 -5.697 1.00 0.00 O ATOM 451 CB ASP B 10 8.199 3.946 -7.706 1.00 0.00 C ATOM 452 CG ASP B 10 8.823 4.325 -9.051 1.00 0.00 C ATOM 453 OD1 ASP B 10 9.075 3.428 -9.838 1.00 0.00 O ATOM 454 OD2 ASP B 10 9.036 5.506 -9.270 1.00 0.00 O ATOM 0 H ASP B 10 6.244 3.094 -9.059 1.00 0.00 H new ATOM 0 HA ASP B 10 8.589 1.898 -8.212 1.00 0.00 H new ATOM 0 HB2 ASP B 10 7.326 4.568 -7.510 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.909 4.130 -6.899 1.00 0.00 H new ATOM 459 N LEU B 11 6.423 2.171 -5.754 1.00 0.00 N ATOM 460 CA LEU B 11 6.153 1.680 -4.376 1.00 0.00 C ATOM 461 C LEU B 11 6.073 0.155 -4.422 1.00 0.00 C ATOM 462 O LEU B 11 6.760 -0.536 -3.696 1.00 0.00 O ATOM 463 CB LEU B 11 4.828 2.255 -3.871 1.00 0.00 C ATOM 464 CG LEU B 11 5.098 3.437 -2.937 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.778 3.918 -2.335 1.00 0.00 C ATOM 466 CD2 LEU B 11 6.037 2.996 -1.810 1.00 0.00 C ATOM 0 H LEU B 11 5.645 2.651 -6.206 1.00 0.00 H new ATOM 0 HA LEU B 11 6.948 1.995 -3.700 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.217 2.578 -4.714 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.264 1.485 -3.344 1.00 0.00 H new ATOM 0 HG LEU B 11 5.562 4.246 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.967 4.760 -1.669 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.106 4.231 -3.134 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.318 3.106 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU B 11 6.229 3.838 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.573 2.187 -1.246 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.978 2.648 -2.236 1.00 0.00 H new ATOM 478 N VAL B 12 5.262 -0.374 -5.296 1.00 0.00 N ATOM 479 CA VAL B 12 5.163 -1.850 -5.419 1.00 0.00 C ATOM 480 C VAL B 12 6.494 -2.368 -5.974 1.00 0.00 C ATOM 481 O VAL B 12 6.786 -3.547 -5.947 1.00 0.00 O ATOM 482 CB VAL B 12 4.003 -2.209 -6.371 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.930 -1.123 -6.321 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.503 -2.346 -7.814 1.00 0.00 C ATOM 0 H VAL B 12 4.664 0.156 -5.930 1.00 0.00 H new ATOM 0 HA VAL B 12 4.965 -2.308 -4.450 1.00 0.00 H new ATOM 0 HB VAL B 12 3.584 -3.162 -6.046 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.115 -1.385 -6.996 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.546 -1.038 -5.305 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.362 -0.170 -6.627 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.667 -2.599 -8.466 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.943 -1.403 -8.138 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.255 -3.133 -7.865 1.00 0.00 H new ATOM 494 N GLU B 13 7.297 -1.472 -6.482 1.00 0.00 N ATOM 495 CA GLU B 13 8.609 -1.851 -7.053 1.00 0.00 C ATOM 496 C GLU B 13 9.628 -1.906 -5.920 1.00 0.00 C ATOM 497 O GLU B 13 10.280 -2.908 -5.707 1.00 0.00 O ATOM 498 CB GLU B 13 9.006 -0.794 -8.081 1.00 0.00 C ATOM 499 CG GLU B 13 8.771 -1.342 -9.488 1.00 0.00 C ATOM 500 CD GLU B 13 9.305 -0.347 -10.521 1.00 0.00 C ATOM 501 OE1 GLU B 13 8.630 0.637 -10.771 1.00 0.00 O ATOM 502 OE2 GLU B 13 10.381 -0.587 -11.042 1.00 0.00 O ATOM 0 H GLU B 13 7.089 -0.474 -6.523 1.00 0.00 H new ATOM 0 HA GLU B 13 8.564 -2.825 -7.540 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.422 0.114 -7.930 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.054 -0.523 -7.954 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.270 -2.304 -9.603 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.707 -1.514 -9.650 1.00 0.00 H new ATOM 509 N ALA B 14 9.749 -0.851 -5.163 1.00 0.00 N ATOM 510 CA ALA B 14 10.695 -0.892 -4.024 1.00 0.00 C ATOM 511 C ALA B 14 10.255 -2.047 -3.132 1.00 0.00 C ATOM 512 O ALA B 14 11.026 -2.920 -2.795 1.00 0.00 O ATOM 513 CB ALA B 14 10.633 0.424 -3.247 1.00 0.00 C ATOM 0 H ALA B 14 9.240 0.024 -5.284 1.00 0.00 H new ATOM 0 HA ALA B 14 11.720 -1.030 -4.367 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.331 0.386 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.901 1.249 -3.907 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.622 0.576 -2.869 1.00 0.00 H new ATOM 519 N LEU B 15 8.992 -2.069 -2.791 1.00 0.00 N ATOM 520 CA LEU B 15 8.447 -3.169 -1.964 1.00 0.00 C ATOM 521 C LEU B 15 8.779 -4.497 -2.646 1.00 0.00 C ATOM 522 O LEU B 15 9.227 -5.442 -2.028 1.00 0.00 O ATOM 523 CB LEU B 15 6.930 -3.003 -1.896 1.00 0.00 C ATOM 524 CG LEU B 15 6.572 -1.847 -0.962 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.177 -1.325 -1.311 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.581 -2.337 0.486 1.00 0.00 C ATOM 0 H LEU B 15 8.312 -1.358 -3.058 1.00 0.00 H new ATOM 0 HA LEU B 15 8.873 -3.152 -0.961 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.532 -2.813 -2.893 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.471 -3.925 -1.540 1.00 0.00 H new ATOM 0 HG LEU B 15 7.303 -1.047 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.920 -0.501 -0.646 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.167 -0.975 -2.343 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.448 -2.127 -1.193 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.326 -1.512 1.151 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.851 -3.137 0.604 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.573 -2.712 0.737 1.00 0.00 H new ATOM 538 N TYR B 16 8.555 -4.556 -3.928 1.00 0.00 N ATOM 539 CA TYR B 16 8.840 -5.793 -4.704 1.00 0.00 C ATOM 540 C TYR B 16 10.148 -6.432 -4.240 1.00 0.00 C ATOM 541 O TYR B 16 10.206 -7.605 -3.929 1.00 0.00 O ATOM 542 CB TYR B 16 8.988 -5.418 -6.176 1.00 0.00 C ATOM 543 CG TYR B 16 7.918 -6.100 -6.989 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.731 -7.484 -6.880 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.112 -5.350 -7.855 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.737 -8.118 -7.636 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.118 -5.983 -8.611 1.00 0.00 C ATOM 548 CZ TYR B 16 5.930 -7.368 -8.502 1.00 0.00 C ATOM 549 OH TYR B 16 4.950 -7.992 -9.247 1.00 0.00 O ATOM 0 H TYR B 16 8.180 -3.785 -4.480 1.00 0.00 H new ATOM 0 HA TYR B 16 8.024 -6.500 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.913 -4.337 -6.294 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.974 -5.711 -6.538 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.353 -8.062 -6.213 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.257 -4.283 -7.940 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.592 -9.185 -7.552 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.496 -5.404 -9.278 1.00 0.00 H new ATOM 0 HH TYR B 16 4.482 -7.327 -9.794 1.00 0.00 H new ATOM 559 N LEU B 17 11.207 -5.676 -4.227 1.00 0.00 N ATOM 560 CA LEU B 17 12.525 -6.235 -3.824 1.00 0.00 C ATOM 561 C LEU B 17 12.612 -6.378 -2.301 1.00 0.00 C ATOM 562 O LEU B 17 12.827 -7.456 -1.785 1.00 0.00 O ATOM 563 CB LEU B 17 13.625 -5.296 -4.319 1.00 0.00 C ATOM 564 CG LEU B 17 14.865 -6.102 -4.715 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.474 -7.194 -5.712 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.881 -5.166 -5.368 1.00 0.00 C ATOM 0 H LEU B 17 11.217 -4.688 -4.480 1.00 0.00 H new ATOM 0 HA LEU B 17 12.646 -7.225 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.267 -4.722 -5.173 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.881 -4.580 -3.538 1.00 0.00 H new ATOM 0 HG LEU B 17 15.299 -6.562 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.359 -7.765 -5.991 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.742 -7.859 -5.254 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.042 -6.736 -6.602 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.767 -5.733 -5.653 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.440 -4.712 -6.255 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.162 -4.384 -4.662 1.00 0.00 H new ATOM 578 N VAL B 18 12.458 -5.304 -1.576 1.00 0.00 N ATOM 579 CA VAL B 18 12.548 -5.403 -0.088 1.00 0.00 C ATOM 580 C VAL B 18 11.608 -6.499 0.412 1.00 0.00 C ATOM 581 O VAL B 18 11.891 -7.187 1.373 1.00 0.00 O ATOM 582 CB VAL B 18 12.151 -4.073 0.550 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.376 -3.163 0.640 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.076 -3.396 -0.297 1.00 0.00 C ATOM 0 H VAL B 18 12.275 -4.370 -1.943 1.00 0.00 H new ATOM 0 HA VAL B 18 13.575 -5.644 0.188 1.00 0.00 H new ATOM 0 HB VAL B 18 11.760 -4.257 1.551 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.092 -2.214 1.095 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.142 -3.643 1.249 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.769 -2.982 -0.360 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.795 -2.448 0.161 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.464 -3.214 -1.299 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.200 -4.042 -0.358 1.00 0.00 H new ATOM 594 N CYS B 19 10.495 -6.671 -0.241 1.00 0.00 N ATOM 595 CA CYS B 19 9.533 -7.724 0.178 1.00 0.00 C ATOM 596 C CYS B 19 9.819 -8.981 -0.637 1.00 0.00 C ATOM 597 O CYS B 19 10.138 -10.027 -0.108 1.00 0.00 O ATOM 598 CB CYS B 19 8.110 -7.245 -0.106 1.00 0.00 C ATOM 599 SG CYS B 19 7.941 -5.515 0.406 1.00 0.00 S ATOM 0 H CYS B 19 10.209 -6.123 -1.053 1.00 0.00 H new ATOM 0 HA CYS B 19 9.636 -7.934 1.243 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.887 -7.344 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.392 -7.866 0.430 1.00 0.00 H new ATOM 604 N GLY B 20 9.726 -8.869 -1.930 1.00 0.00 N ATOM 605 CA GLY B 20 10.008 -10.031 -2.810 1.00 0.00 C ATOM 606 C GLY B 20 9.167 -11.237 -2.388 1.00 0.00 C ATOM 607 O GLY B 20 7.955 -11.172 -2.323 1.00 0.00 O ATOM 0 H GLY B 20 9.464 -8.013 -2.419 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.789 -9.772 -3.846 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.067 -10.283 -2.761 1.00 0.00 H new ATOM 611 N GLU B 21 9.804 -12.342 -2.109 1.00 0.00 N ATOM 612 CA GLU B 21 9.054 -13.562 -1.701 1.00 0.00 C ATOM 613 C GLU B 21 8.113 -13.236 -0.542 1.00 0.00 C ATOM 614 O GLU B 21 7.125 -13.909 -0.323 1.00 0.00 O ATOM 615 CB GLU B 21 10.046 -14.643 -1.267 1.00 0.00 C ATOM 616 CG GLU B 21 9.281 -15.889 -0.823 1.00 0.00 C ATOM 617 CD GLU B 21 8.918 -16.728 -2.048 1.00 0.00 C ATOM 618 OE1 GLU B 21 7.991 -16.351 -2.746 1.00 0.00 O ATOM 619 OE2 GLU B 21 9.573 -17.733 -2.270 1.00 0.00 O ATOM 0 H GLU B 21 10.817 -12.451 -2.147 1.00 0.00 H new ATOM 0 HA GLU B 21 8.465 -13.920 -2.545 1.00 0.00 H new ATOM 0 HB2 GLU B 21 10.716 -14.889 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.667 -14.275 -0.451 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.889 -16.476 -0.134 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.378 -15.602 -0.285 1.00 0.00 H new ATOM 626 N ARG B 22 8.407 -12.209 0.201 1.00 0.00 N ATOM 627 CA ARG B 22 7.525 -11.844 1.345 1.00 0.00 C ATOM 628 C ARG B 22 6.165 -11.388 0.815 1.00 0.00 C ATOM 629 O ARG B 22 5.225 -11.209 1.565 1.00 0.00 O ATOM 630 CB ARG B 22 8.166 -10.709 2.146 1.00 0.00 C ATOM 631 CG ARG B 22 9.003 -11.297 3.285 1.00 0.00 C ATOM 632 CD ARG B 22 10.487 -11.230 2.920 1.00 0.00 C ATOM 633 NE ARG B 22 11.275 -10.822 4.117 1.00 0.00 N ATOM 634 CZ ARG B 22 11.310 -11.594 5.170 1.00 0.00 C ATOM 635 NH1 ARG B 22 11.850 -12.779 5.093 1.00 0.00 N ATOM 636 NH2 ARG B 22 10.804 -11.179 6.299 1.00 0.00 N ATOM 0 H ARG B 22 9.219 -11.606 0.067 1.00 0.00 H new ATOM 0 HA ARG B 22 7.392 -12.712 1.990 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.794 -10.100 1.496 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.394 -10.053 2.549 1.00 0.00 H new ATOM 0 HG2 ARG B 22 8.820 -10.745 4.207 1.00 0.00 H new ATOM 0 HG3 ARG B 22 8.710 -12.331 3.469 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.828 -12.201 2.560 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.641 -10.518 2.110 1.00 0.00 H new ATOM 0 HE ARG B 22 11.787 -9.940 4.114 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.245 -13.103 4.210 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.877 -13.382 5.916 1.00 0.00 H new ATOM 0 HH21 ARG B 22 10.382 -10.252 6.359 1.00 0.00 H new ATOM 0 HH22 ARG B 22 10.831 -11.781 7.122 1.00 0.00 H new ATOM 650 N GLY B 23 6.051 -11.197 -0.471 1.00 0.00 N ATOM 651 CA GLY B 23 4.750 -10.751 -1.045 1.00 0.00 C ATOM 652 C GLY B 23 4.325 -9.440 -0.383 1.00 0.00 C ATOM 653 O GLY B 23 3.969 -9.406 0.778 1.00 0.00 O ATOM 0 H GLY B 23 6.802 -11.330 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.843 -10.614 -2.122 1.00 0.00 H new ATOM 0 HA3 GLY B 23 3.989 -11.515 -0.886 1.00 0.00 H new ATOM 657 N PHE B 24 4.363 -8.357 -1.111 1.00 0.00 N ATOM 658 CA PHE B 24 3.965 -7.050 -0.518 1.00 0.00 C ATOM 659 C PHE B 24 2.518 -6.733 -0.900 1.00 0.00 C ATOM 660 O PHE B 24 2.012 -7.205 -1.899 1.00 0.00 O ATOM 661 CB PHE B 24 4.890 -5.950 -1.043 1.00 0.00 C ATOM 662 CG PHE B 24 4.684 -5.780 -2.528 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.671 -4.937 -3.001 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.505 -6.466 -3.433 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.477 -4.779 -4.379 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.312 -6.308 -4.812 1.00 0.00 C ATOM 667 CZ PHE B 24 4.297 -5.464 -5.285 1.00 0.00 C ATOM 0 H PHE B 24 4.652 -8.321 -2.089 1.00 0.00 H new ATOM 0 HA PHE B 24 4.046 -7.103 0.568 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.685 -5.012 -0.528 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.929 -6.206 -0.837 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.039 -4.408 -2.303 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.286 -7.116 -3.068 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.695 -4.129 -4.743 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.945 -6.836 -5.510 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.147 -5.342 -6.348 1.00 0.00 H new ATOM 677 N PHE B 25 1.848 -5.936 -0.113 1.00 0.00 N ATOM 678 CA PHE B 25 0.433 -5.593 -0.431 1.00 0.00 C ATOM 679 C PHE B 25 0.299 -4.080 -0.609 1.00 0.00 C ATOM 680 O PHE B 25 -0.134 -3.375 0.280 1.00 0.00 O ATOM 681 CB PHE B 25 -0.481 -6.064 0.705 1.00 0.00 C ATOM 682 CG PHE B 25 -0.139 -5.328 1.981 1.00 0.00 C ATOM 683 CD1 PHE B 25 1.046 -5.627 2.668 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.010 -4.351 2.480 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.359 -4.947 3.852 1.00 0.00 C ATOM 686 CE2 PHE B 25 -0.696 -3.671 3.665 1.00 0.00 C ATOM 687 CZ PHE B 25 0.489 -3.969 4.350 1.00 0.00 C ATOM 0 H PHE B 25 2.219 -5.508 0.735 1.00 0.00 H new ATOM 0 HA PHE B 25 0.140 -6.091 -1.355 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.524 -5.887 0.441 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.368 -7.138 0.853 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.717 -6.381 2.285 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -1.924 -4.122 1.952 1.00 0.00 H new ATOM 0 HE1 PHE B 25 2.272 -5.177 4.381 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.367 -2.918 4.050 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.732 -3.444 5.262 1.00 0.00 H new ATOM 697 N TYR B 26 0.663 -3.574 -1.755 1.00 0.00 N ATOM 698 CA TYR B 26 0.551 -2.107 -1.992 1.00 0.00 C ATOM 699 C TYR B 26 -0.925 -1.702 -1.962 1.00 0.00 C ATOM 700 O TYR B 26 -1.760 -2.312 -2.602 1.00 0.00 O ATOM 701 CB TYR B 26 1.162 -1.767 -3.358 1.00 0.00 C ATOM 702 CG TYR B 26 0.682 -0.409 -3.817 1.00 0.00 C ATOM 703 CD1 TYR B 26 1.380 0.745 -3.439 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.461 -0.306 -4.621 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.934 2.004 -3.864 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.906 0.952 -5.047 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.209 2.107 -4.669 1.00 0.00 C ATOM 708 OH TYR B 26 -0.648 3.346 -5.089 1.00 0.00 O ATOM 0 H TYR B 26 1.033 -4.113 -2.538 1.00 0.00 H new ATOM 0 HA TYR B 26 1.087 -1.563 -1.215 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.250 -1.773 -3.290 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.884 -2.526 -4.089 1.00 0.00 H new ATOM 0 HD1 TYR B 26 2.262 0.665 -2.820 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.999 -1.196 -4.912 1.00 0.00 H new ATOM 0 HE1 TYR B 26 1.471 2.894 -3.571 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.787 1.032 -5.667 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.452 3.239 -5.640 1.00 0.00 H new