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 15 GLN : amide:sc= -0.882 K(o=-1.2,f=-3.8!) USER MOD Set 1.2: A 18 ASN : amide:sc= -0.332 K(o=-1.2,f=-3.7!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.62) 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.785! X(o=-0.79!,f=-0.88) USER MOD Single : B 4 GLN :FLIP amide:sc= -0.039 F(o=-3.2!,f=-0.039) USER MOD Single : B 5 HIS : no HD1:sc= -10.2! C(o=-10!,f=-14!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.26 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.735 5.086 2.908 1.00 0.00 N ATOM 11 CA ILE A 2 2.172 5.066 2.519 1.00 0.00 C ATOM 12 C ILE A 2 2.362 5.868 1.231 1.00 0.00 C ATOM 13 O ILE A 2 3.306 6.619 1.094 1.00 0.00 O ATOM 14 CB ILE A 2 2.623 3.624 2.292 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.996 3.621 1.614 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.611 2.912 1.397 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.767 2.364 2.019 1.00 0.00 C ATOM 0 HA ILE A 2 2.768 5.510 3.316 1.00 0.00 H new ATOM 0 HB ILE A 2 2.690 3.107 3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.878 3.654 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.556 4.511 1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.931 1.883 1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.633 2.916 1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.546 3.428 0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.744 2.364 1.535 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.898 2.350 3.101 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.209 1.480 1.710 1.00 0.00 H new ATOM 29 N VAL A 3 1.474 5.704 0.284 1.00 0.00 N ATOM 30 CA VAL A 3 1.608 6.452 -1.004 1.00 0.00 C ATOM 31 C VAL A 3 2.072 7.877 -0.732 1.00 0.00 C ATOM 32 O VAL A 3 3.032 8.335 -1.297 1.00 0.00 O ATOM 33 CB VAL A 3 0.271 6.506 -1.746 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.059 5.124 -2.296 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.841 6.969 -0.798 1.00 0.00 C ATOM 0 H VAL A 3 0.664 5.087 0.346 1.00 0.00 H new ATOM 0 HA VAL A 3 2.340 5.929 -1.620 1.00 0.00 H new ATOM 0 HB VAL A 3 0.347 7.216 -2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.011 5.161 -2.825 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.726 4.809 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.128 4.412 -1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.788 7.004 -1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.923 6.271 0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.604 7.962 -0.417 1.00 0.00 H new ATOM 45 N GLU A 4 1.399 8.588 0.121 1.00 0.00 N ATOM 46 CA GLU A 4 1.829 9.984 0.398 1.00 0.00 C ATOM 47 C GLU A 4 3.191 9.968 1.098 1.00 0.00 C ATOM 48 O GLU A 4 4.110 10.655 0.703 1.00 0.00 O ATOM 49 CB GLU A 4 0.797 10.669 1.295 1.00 0.00 C ATOM 50 CG GLU A 4 -0.521 10.819 0.533 1.00 0.00 C ATOM 51 CD GLU A 4 -1.250 12.074 1.016 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.584 12.973 1.501 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.463 12.115 0.892 1.00 0.00 O ATOM 0 H GLU A 4 0.578 8.269 0.635 1.00 0.00 H new ATOM 0 HA GLU A 4 1.911 10.533 -0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.641 10.083 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.163 11.647 1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.329 10.887 -0.538 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.146 9.940 0.689 1.00 0.00 H new ATOM 60 N GLN A 5 3.328 9.188 2.134 1.00 0.00 N ATOM 61 CA GLN A 5 4.629 9.130 2.861 1.00 0.00 C ATOM 62 C GLN A 5 5.783 8.942 1.872 1.00 0.00 C ATOM 63 O GLN A 5 6.872 9.438 2.076 1.00 0.00 O ATOM 64 CB GLN A 5 4.609 7.957 3.842 1.00 0.00 C ATOM 65 CG GLN A 5 5.346 8.351 5.124 1.00 0.00 C ATOM 66 CD GLN A 5 4.979 7.380 6.248 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.615 6.249 5.995 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.059 7.777 7.489 1.00 0.00 N ATOM 0 H GLN A 5 2.595 8.587 2.510 1.00 0.00 H new ATOM 0 HA GLN A 5 4.774 10.065 3.402 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.580 7.679 4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.082 7.084 3.392 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.423 8.337 4.955 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.081 9.369 5.409 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.365 8.727 7.702 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.816 7.138 8.246 1.00 0.00 H new ATOM 77 N CYS A 6 5.560 8.222 0.806 1.00 0.00 N ATOM 78 CA CYS A 6 6.656 7.999 -0.183 1.00 0.00 C ATOM 79 C CYS A 6 6.429 8.861 -1.422 1.00 0.00 C ATOM 80 O CYS A 6 7.357 9.358 -2.028 1.00 0.00 O ATOM 81 CB CYS A 6 6.679 6.524 -0.587 1.00 0.00 C ATOM 82 SG CYS A 6 7.986 5.665 0.323 1.00 0.00 S ATOM 0 H CYS A 6 4.670 7.780 0.577 1.00 0.00 H new ATOM 0 HA CYS A 6 7.608 8.274 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.713 6.064 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.849 6.433 -1.660 1.00 0.00 H new ATOM 87 N CYS A 7 5.202 9.031 -1.807 1.00 0.00 N ATOM 88 CA CYS A 7 4.901 9.850 -3.016 1.00 0.00 C ATOM 89 C CYS A 7 4.922 11.341 -2.660 1.00 0.00 C ATOM 90 O CYS A 7 5.207 12.178 -3.494 1.00 0.00 O ATOM 91 CB CYS A 7 3.522 9.465 -3.563 1.00 0.00 C ATOM 92 SG CYS A 7 3.506 9.693 -5.357 1.00 0.00 S ATOM 0 H CYS A 7 4.387 8.638 -1.337 1.00 0.00 H new ATOM 0 HA CYS A 7 5.659 9.659 -3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.296 8.428 -3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.750 10.079 -3.100 1.00 0.00 H new ATOM 97 N THR A 8 4.631 11.685 -1.434 1.00 0.00 N ATOM 98 CA THR A 8 4.647 13.126 -1.047 1.00 0.00 C ATOM 99 C THR A 8 5.878 13.400 -0.177 1.00 0.00 C ATOM 100 O THR A 8 6.295 14.529 -0.008 1.00 0.00 O ATOM 101 CB THR A 8 3.353 13.474 -0.287 1.00 0.00 C ATOM 102 OG1 THR A 8 3.030 14.838 -0.520 1.00 0.00 O ATOM 103 CG2 THR A 8 3.523 13.245 1.220 1.00 0.00 C ATOM 0 H THR A 8 4.384 11.035 -0.688 1.00 0.00 H new ATOM 0 HA THR A 8 4.700 13.750 -1.939 1.00 0.00 H new ATOM 0 HB THR A 8 2.553 12.827 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.206 15.066 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.595 13.498 1.733 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.766 12.198 1.404 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.329 13.876 1.595 1.00 0.00 H new ATOM 111 N SER A 9 6.458 12.371 0.371 1.00 0.00 N ATOM 112 CA SER A 9 7.661 12.556 1.229 1.00 0.00 C ATOM 113 C SER A 9 8.650 11.422 0.960 1.00 0.00 C ATOM 114 O SER A 9 8.678 10.851 -0.113 1.00 0.00 O ATOM 115 CB SER A 9 7.246 12.535 2.701 1.00 0.00 C ATOM 116 OG SER A 9 7.804 13.663 3.363 1.00 0.00 O ATOM 0 H SER A 9 6.150 11.405 0.262 1.00 0.00 H new ATOM 0 HA SER A 9 8.131 13.513 1.000 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.159 12.551 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.589 11.615 3.174 1.00 0.00 H new ATOM 0 HG SER A 9 7.538 13.653 4.306 1.00 0.00 H new ATOM 122 N ILE A 10 9.463 11.087 1.924 1.00 0.00 N ATOM 123 CA ILE A 10 10.447 9.986 1.718 1.00 0.00 C ATOM 124 C ILE A 10 10.254 8.920 2.797 1.00 0.00 C ATOM 125 O ILE A 10 9.872 9.214 3.912 1.00 0.00 O ATOM 126 CB ILE A 10 11.872 10.544 1.811 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.183 11.397 0.576 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.867 9.389 1.892 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.323 12.660 0.599 1.00 0.00 C ATOM 0 H ILE A 10 9.489 11.527 2.844 1.00 0.00 H new ATOM 0 HA ILE A 10 10.291 9.545 0.733 1.00 0.00 H new ATOM 0 HB ILE A 10 11.954 11.163 2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.240 11.664 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.986 10.827 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.880 9.786 1.958 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.655 8.787 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.778 8.769 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.544 13.267 -0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.269 12.383 0.592 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.542 13.233 1.500 1.00 0.00 H new ATOM 141 N CYS A 11 10.524 7.683 2.478 1.00 0.00 N ATOM 142 CA CYS A 11 10.365 6.602 3.494 1.00 0.00 C ATOM 143 C CYS A 11 11.683 5.837 3.622 1.00 0.00 C ATOM 144 O CYS A 11 12.673 6.180 3.007 1.00 0.00 O ATOM 145 CB CYS A 11 9.254 5.635 3.068 1.00 0.00 C ATOM 146 SG CYS A 11 7.974 6.529 2.149 1.00 0.00 S ATOM 0 H CYS A 11 10.847 7.374 1.561 1.00 0.00 H new ATOM 0 HA CYS A 11 10.098 7.047 4.452 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.670 4.840 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.818 5.159 3.946 1.00 0.00 H new ATOM 151 N SER A 12 11.707 4.803 4.417 1.00 0.00 N ATOM 152 CA SER A 12 12.965 4.022 4.581 1.00 0.00 C ATOM 153 C SER A 12 12.673 2.534 4.371 1.00 0.00 C ATOM 154 O SER A 12 11.608 2.050 4.695 1.00 0.00 O ATOM 155 CB SER A 12 13.522 4.239 5.988 1.00 0.00 C ATOM 156 OG SER A 12 12.454 4.553 6.873 1.00 0.00 O ATOM 0 H SER A 12 10.912 4.466 4.959 1.00 0.00 H new ATOM 0 HA SER A 12 13.697 4.356 3.846 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.040 3.343 6.329 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.254 5.047 5.981 1.00 0.00 H new ATOM 0 HG SER A 12 12.808 4.691 7.776 1.00 0.00 H new ATOM 162 N LEU A 13 13.614 1.806 3.832 1.00 0.00 N ATOM 163 CA LEU A 13 13.388 0.351 3.604 1.00 0.00 C ATOM 164 C LEU A 13 12.733 -0.259 4.843 1.00 0.00 C ATOM 165 O LEU A 13 11.701 -0.894 4.760 1.00 0.00 O ATOM 166 CB LEU A 13 14.729 -0.338 3.340 1.00 0.00 C ATOM 167 CG LEU A 13 14.796 -0.786 1.879 1.00 0.00 C ATOM 168 CD1 LEU A 13 14.357 0.363 0.970 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.232 -1.185 1.533 1.00 0.00 C ATOM 0 H LEU A 13 14.527 2.156 3.541 1.00 0.00 H new ATOM 0 HA LEU A 13 12.735 0.212 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.550 0.345 3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.844 -1.198 4.000 1.00 0.00 H new ATOM 0 HG LEU A 13 14.134 -1.639 1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.405 0.042 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.334 0.650 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 13 15.018 1.217 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.280 -1.504 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.893 -0.331 1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.548 -2.004 2.179 1.00 0.00 H new ATOM 181 N TYR A 14 13.318 -0.067 5.994 1.00 0.00 N ATOM 182 CA TYR A 14 12.715 -0.633 7.233 1.00 0.00 C ATOM 183 C TYR A 14 11.220 -0.317 7.238 1.00 0.00 C ATOM 184 O TYR A 14 10.394 -1.169 7.503 1.00 0.00 O ATOM 185 CB TYR A 14 13.380 -0.004 8.460 1.00 0.00 C ATOM 186 CG TYR A 14 12.746 -0.554 9.715 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.752 -1.935 9.956 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.152 0.316 10.639 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.164 -2.446 11.121 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.565 -0.195 11.804 1.00 0.00 C ATOM 191 CZ TYR A 14 11.570 -1.576 12.045 1.00 0.00 C ATOM 192 OH TYR A 14 10.991 -2.078 13.192 1.00 0.00 O ATOM 0 H TYR A 14 14.184 0.455 6.129 1.00 0.00 H new ATOM 0 HA TYR A 14 12.866 -1.712 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.449 -0.217 8.457 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.271 1.080 8.430 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.210 -2.605 9.244 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.147 1.380 10.453 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.169 -3.510 11.307 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.108 0.476 12.517 1.00 0.00 H new ATOM 0 HH TYR A 14 10.627 -1.340 13.724 1.00 0.00 H new ATOM 202 N GLN A 15 10.868 0.902 6.934 1.00 0.00 N ATOM 203 CA GLN A 15 9.425 1.276 6.905 1.00 0.00 C ATOM 204 C GLN A 15 8.770 0.633 5.684 1.00 0.00 C ATOM 205 O GLN A 15 7.636 0.197 5.729 1.00 0.00 O ATOM 206 CB GLN A 15 9.279 2.799 6.810 1.00 0.00 C ATOM 207 CG GLN A 15 9.212 3.396 8.217 1.00 0.00 C ATOM 208 CD GLN A 15 8.008 2.816 8.961 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.124 1.816 9.642 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.849 3.405 8.860 1.00 0.00 N ATOM 0 H GLN A 15 11.516 1.655 6.704 1.00 0.00 H new ATOM 0 HA GLN A 15 8.943 0.927 7.818 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.122 3.222 6.264 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.378 3.054 6.252 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.130 3.175 8.761 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.129 4.481 8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.752 4.244 8.289 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.040 3.026 9.352 1.00 0.00 H new ATOM 219 N LEU A 16 9.480 0.572 4.593 1.00 0.00 N ATOM 220 CA LEU A 16 8.913 -0.040 3.361 1.00 0.00 C ATOM 221 C LEU A 16 8.775 -1.549 3.558 1.00 0.00 C ATOM 222 O LEU A 16 7.981 -2.201 2.910 1.00 0.00 O ATOM 223 CB LEU A 16 9.849 0.242 2.184 1.00 0.00 C ATOM 224 CG LEU A 16 9.032 0.700 0.976 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.240 2.200 0.759 1.00 0.00 C ATOM 226 CD2 LEU A 16 9.494 -0.063 -0.268 1.00 0.00 C ATOM 0 H LEU A 16 10.434 0.922 4.502 1.00 0.00 H new ATOM 0 HA LEU A 16 7.931 0.386 3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.573 1.009 2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.415 -0.655 1.934 1.00 0.00 H new ATOM 0 HG LEU A 16 7.975 0.502 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.658 2.527 -0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.914 2.744 1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.297 2.399 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.913 0.262 -1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.551 0.137 -0.446 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.348 -1.132 -0.114 1.00 0.00 H new ATOM 238 N GLU A 17 9.541 -2.108 4.451 1.00 0.00 N ATOM 239 CA GLU A 17 9.453 -3.575 4.689 1.00 0.00 C ATOM 240 C GLU A 17 8.247 -3.872 5.577 1.00 0.00 C ATOM 241 O GLU A 17 7.774 -4.988 5.645 1.00 0.00 O ATOM 242 CB GLU A 17 10.731 -4.068 5.372 1.00 0.00 C ATOM 243 CG GLU A 17 11.894 -4.013 4.379 1.00 0.00 C ATOM 244 CD GLU A 17 13.219 -4.061 5.142 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.611 -5.145 5.543 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.819 -3.012 5.313 1.00 0.00 O ATOM 0 H GLU A 17 10.223 -1.614 5.026 1.00 0.00 H new ATOM 0 HA GLU A 17 9.339 -4.090 3.735 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.952 -3.450 6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.594 -5.088 5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.832 -4.850 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.837 -3.100 3.786 1.00 0.00 H new ATOM 253 N ASN A 18 7.729 -2.876 6.239 1.00 0.00 N ATOM 254 CA ASN A 18 6.537 -3.098 7.097 1.00 0.00 C ATOM 255 C ASN A 18 5.306 -3.227 6.199 1.00 0.00 C ATOM 256 O ASN A 18 4.198 -3.407 6.664 1.00 0.00 O ATOM 257 CB ASN A 18 6.357 -1.900 8.031 1.00 0.00 C ATOM 258 CG ASN A 18 6.932 -2.233 9.409 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.032 -3.387 9.777 1.00 0.00 O ATOM 260 ND2 ASN A 18 7.315 -1.263 10.193 1.00 0.00 N ATOM 0 H ASN A 18 8.081 -1.919 6.222 1.00 0.00 H new ATOM 0 HA ASN A 18 6.665 -4.004 7.689 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.859 -1.025 7.618 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.300 -1.649 8.118 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.698 -1.473 11.115 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.231 -0.294 9.884 1.00 0.00 H new ATOM 267 N TYR A 19 5.494 -3.123 4.909 1.00 0.00 N ATOM 268 CA TYR A 19 4.352 -3.222 3.969 1.00 0.00 C ATOM 269 C TYR A 19 4.389 -4.572 3.252 1.00 0.00 C ATOM 270 O TYR A 19 3.520 -4.894 2.463 1.00 0.00 O ATOM 271 CB TYR A 19 4.473 -2.087 2.957 1.00 0.00 C ATOM 272 CG TYR A 19 4.271 -0.770 3.676 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.353 -0.156 4.324 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.004 -0.168 3.706 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.168 1.056 5.001 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.822 1.046 4.382 1.00 0.00 C ATOM 277 CZ TYR A 19 3.903 1.658 5.029 1.00 0.00 C ATOM 278 OH TYR A 19 3.722 2.852 5.696 1.00 0.00 O ATOM 0 H TYR A 19 6.401 -2.972 4.468 1.00 0.00 H new ATOM 0 HA TYR A 19 3.408 -3.144 4.507 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.452 -2.110 2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.730 -2.204 2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.329 -0.618 4.301 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.170 -0.640 3.208 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.001 1.527 5.502 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.847 1.510 4.404 1.00 0.00 H new ATOM 0 HH TYR A 19 2.786 3.132 5.617 1.00 0.00 H new ATOM 288 N CYS A 20 5.390 -5.366 3.519 1.00 0.00 N ATOM 289 CA CYS A 20 5.483 -6.693 2.854 1.00 0.00 C ATOM 290 C CYS A 20 4.650 -7.714 3.632 1.00 0.00 C ATOM 291 O CYS A 20 4.988 -8.093 4.735 1.00 0.00 O ATOM 292 CB CYS A 20 6.943 -7.152 2.825 1.00 0.00 C ATOM 293 SG CYS A 20 8.023 -5.761 2.408 1.00 0.00 S ATOM 0 H CYS A 20 6.146 -5.152 4.169 1.00 0.00 H new ATOM 0 HA CYS A 20 5.105 -6.612 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.223 -7.562 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.067 -7.951 2.094 1.00 0.00 H new ATOM 352 N ASN B 3 16.964 7.644 1.208 1.00 0.00 N ATOM 353 CA ASN B 3 15.846 8.629 1.265 1.00 0.00 C ATOM 354 C ASN B 3 15.362 8.933 -0.151 1.00 0.00 C ATOM 355 O ASN B 3 16.044 9.566 -0.933 1.00 0.00 O ATOM 356 CB ASN B 3 16.328 9.919 1.930 1.00 0.00 C ATOM 357 CG ASN B 3 17.803 10.152 1.593 1.00 0.00 C ATOM 358 OD1 ASN B 3 18.550 10.662 2.404 1.00 0.00 O ATOM 359 ND2 ASN B 3 18.256 9.798 0.422 1.00 0.00 N ATOM 0 HA ASN B 3 15.025 8.210 1.847 1.00 0.00 H new ATOM 0 HB2 ASN B 3 15.729 10.762 1.587 1.00 0.00 H new ATOM 0 HB3 ASN B 3 16.197 9.854 3.010 1.00 0.00 H new ATOM 0 HD21 ASN B 3 19.237 9.949 0.188 1.00 0.00 H new ATOM 0 HD22 ASN B 3 17.629 9.370 -0.259 1.00 0.00 H new ATOM 366 N GLN B 4 14.190 8.475 -0.489 1.00 0.00 N ATOM 367 CA GLN B 4 13.660 8.721 -1.851 1.00 0.00 C ATOM 368 C GLN B 4 12.128 8.712 -1.823 1.00 0.00 C ATOM 369 O GLN B 4 11.515 8.300 -0.855 1.00 0.00 O ATOM 370 CB GLN B 4 14.166 7.606 -2.757 1.00 0.00 C ATOM 371 CG GLN B 4 13.395 7.613 -4.078 1.00 0.00 C ATOM 372 CD GLN B 4 14.046 6.631 -5.054 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.490 5.468 -5.258 1.00 0.00 O flip ATOM 374 NE2 GLN B 4 15.070 6.925 -5.637 1.00 0.00 N flip ATOM 0 H GLN B 4 13.576 7.939 0.125 1.00 0.00 H new ATOM 0 HA GLN B 4 13.993 9.692 -2.219 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.231 7.737 -2.948 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.047 6.642 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.355 7.336 -3.906 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.391 8.616 -4.504 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.505 7.834 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.495 6.263 -6.286 1.00 0.00 H new ATOM 383 N HIS B 5 11.507 9.164 -2.881 1.00 0.00 N ATOM 384 CA HIS B 5 10.019 9.188 -2.927 1.00 0.00 C ATOM 385 C HIS B 5 9.516 8.030 -3.794 1.00 0.00 C ATOM 386 O HIS B 5 10.011 7.795 -4.879 1.00 0.00 O ATOM 387 CB HIS B 5 9.548 10.511 -3.533 1.00 0.00 C ATOM 388 CG HIS B 5 10.327 11.649 -2.934 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.705 11.682 -2.978 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.912 12.782 -2.289 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.083 12.815 -2.368 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.021 13.520 -1.930 1.00 0.00 N ATOM 0 H HIS B 5 11.970 9.519 -3.718 1.00 0.00 H new ATOM 0 HA HIS B 5 9.625 9.087 -1.916 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.683 10.495 -4.615 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.483 10.649 -3.346 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.885 13.054 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.110 13.124 -2.243 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.034 14.412 -1.436 1.00 0.00 H new ATOM 400 N LEU B 6 8.532 7.312 -3.328 1.00 0.00 N ATOM 401 CA LEU B 6 7.992 6.174 -4.125 1.00 0.00 C ATOM 402 C LEU B 6 6.511 6.433 -4.423 1.00 0.00 C ATOM 403 O LEU B 6 5.879 7.250 -3.784 1.00 0.00 O ATOM 404 CB LEU B 6 8.149 4.873 -3.332 1.00 0.00 C ATOM 405 CG LEU B 6 9.530 4.264 -3.605 1.00 0.00 C ATOM 406 CD1 LEU B 6 10.601 5.355 -3.545 1.00 0.00 C ATOM 407 CD2 LEU B 6 9.838 3.202 -2.548 1.00 0.00 C ATOM 0 H LEU B 6 8.077 7.464 -2.428 1.00 0.00 H new ATOM 0 HA LEU B 6 8.540 6.083 -5.063 1.00 0.00 H new ATOM 0 HB2 LEU B 6 8.032 5.069 -2.266 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.368 4.167 -3.614 1.00 0.00 H new ATOM 0 HG LEU B 6 9.529 3.810 -4.596 1.00 0.00 H new ATOM 0 HD11 LEU B 6 11.579 4.916 -3.740 1.00 0.00 H new ATOM 0 HD12 LEU B 6 10.388 6.115 -4.297 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.599 5.813 -2.556 1.00 0.00 H new ATOM 0 HD21 LEU B 6 10.819 2.769 -2.742 1.00 0.00 H new ATOM 0 HD22 LEU B 6 9.833 3.661 -1.559 1.00 0.00 H new ATOM 0 HD23 LEU B 6 9.082 2.418 -2.588 1.00 0.00 H new ATOM 419 N CYS B 7 5.953 5.752 -5.390 1.00 0.00 N ATOM 420 CA CYS B 7 4.516 5.979 -5.727 1.00 0.00 C ATOM 421 C CYS B 7 3.918 4.725 -6.374 1.00 0.00 C ATOM 422 O CYS B 7 4.386 4.261 -7.395 1.00 0.00 O ATOM 423 CB CYS B 7 4.398 7.142 -6.717 1.00 0.00 C ATOM 424 SG CYS B 7 5.109 8.643 -5.998 1.00 0.00 S ATOM 0 H CYS B 7 6.428 5.051 -5.959 1.00 0.00 H new ATOM 0 HA CYS B 7 3.976 6.209 -4.808 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.914 6.894 -7.645 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.351 7.311 -6.969 1.00 0.00 H new ATOM 429 N GLY B 8 2.872 4.196 -5.795 1.00 0.00 N ATOM 430 CA GLY B 8 2.207 2.985 -6.370 1.00 0.00 C ATOM 431 C GLY B 8 3.238 2.038 -6.987 1.00 0.00 C ATOM 432 O GLY B 8 3.988 1.383 -6.293 1.00 0.00 O ATOM 0 H GLY B 8 2.445 4.553 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.651 2.465 -5.590 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.485 3.287 -7.129 1.00 0.00 H new ATOM 436 N SER B 9 3.269 1.953 -8.291 1.00 0.00 N ATOM 437 CA SER B 9 4.241 1.040 -8.958 1.00 0.00 C ATOM 438 C SER B 9 5.598 1.143 -8.265 1.00 0.00 C ATOM 439 O SER B 9 6.026 0.222 -7.607 1.00 0.00 O ATOM 440 CB SER B 9 4.385 1.431 -10.430 1.00 0.00 C ATOM 441 OG SER B 9 4.151 0.289 -11.244 1.00 0.00 O ATOM 0 H SER B 9 2.663 2.477 -8.922 1.00 0.00 H new ATOM 0 HA SER B 9 3.878 0.014 -8.891 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.677 2.221 -10.679 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.383 1.827 -10.617 1.00 0.00 H new ATOM 0 HG SER B 9 4.241 0.536 -12.188 1.00 0.00 H new ATOM 447 N ASP B 10 6.277 2.252 -8.392 1.00 0.00 N ATOM 448 CA ASP B 10 7.600 2.381 -7.713 1.00 0.00 C ATOM 449 C ASP B 10 7.450 1.879 -6.279 1.00 0.00 C ATOM 450 O ASP B 10 8.341 1.268 -5.725 1.00 0.00 O ATOM 451 CB ASP B 10 8.041 3.846 -7.702 1.00 0.00 C ATOM 452 CG ASP B 10 8.593 4.223 -9.078 1.00 0.00 C ATOM 453 OD1 ASP B 10 9.749 3.926 -9.332 1.00 0.00 O ATOM 454 OD2 ASP B 10 7.850 4.800 -9.854 1.00 0.00 O ATOM 0 H ASP B 10 5.978 3.065 -8.930 1.00 0.00 H new ATOM 0 HA ASP B 10 8.351 1.796 -8.243 1.00 0.00 H new ATOM 0 HB2 ASP B 10 7.198 4.489 -7.448 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.802 4.002 -6.938 1.00 0.00 H new ATOM 459 N LEU B 11 6.310 2.112 -5.682 1.00 0.00 N ATOM 460 CA LEU B 11 6.088 1.626 -4.295 1.00 0.00 C ATOM 461 C LEU B 11 6.003 0.101 -4.335 1.00 0.00 C ATOM 462 O LEU B 11 6.695 -0.591 -3.615 1.00 0.00 O ATOM 463 CB LEU B 11 4.784 2.209 -3.744 1.00 0.00 C ATOM 464 CG LEU B 11 5.090 3.403 -2.838 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.790 3.912 -2.213 1.00 0.00 C ATOM 466 CD2 LEU B 11 6.049 2.970 -1.728 1.00 0.00 C ATOM 0 H LEU B 11 5.527 2.617 -6.097 1.00 0.00 H new ATOM 0 HA LEU B 11 6.907 1.940 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.139 2.521 -4.566 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.242 1.446 -3.185 1.00 0.00 H new ATOM 0 HG LEU B 11 5.549 4.197 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU B 11 4.006 4.763 -1.567 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.103 4.220 -3.002 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.333 3.116 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU B 11 6.267 3.821 -1.083 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.589 2.176 -1.139 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.975 2.604 -2.170 1.00 0.00 H new ATOM 478 N VAL B 12 5.180 -0.429 -5.201 1.00 0.00 N ATOM 479 CA VAL B 12 5.073 -1.905 -5.322 1.00 0.00 C ATOM 480 C VAL B 12 6.381 -2.424 -5.928 1.00 0.00 C ATOM 481 O VAL B 12 6.674 -3.603 -5.907 1.00 0.00 O ATOM 482 CB VAL B 12 3.879 -2.259 -6.231 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.809 -1.176 -6.124 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.320 -2.378 -7.696 1.00 0.00 C ATOM 0 H VAL B 12 4.577 0.102 -5.830 1.00 0.00 H new ATOM 0 HA VAL B 12 4.910 -2.364 -4.347 1.00 0.00 H new ATOM 0 HB VAL B 12 3.478 -3.218 -5.903 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.968 -1.431 -6.768 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.467 -1.103 -5.092 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.228 -0.219 -6.436 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.459 -2.628 -8.316 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.742 -1.429 -8.027 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.073 -3.161 -7.787 1.00 0.00 H new ATOM 494 N GLU B 13 7.162 -1.531 -6.473 1.00 0.00 N ATOM 495 CA GLU B 13 8.449 -1.918 -7.092 1.00 0.00 C ATOM 496 C GLU B 13 9.518 -1.937 -6.006 1.00 0.00 C ATOM 497 O GLU B 13 10.191 -2.929 -5.802 1.00 0.00 O ATOM 498 CB GLU B 13 8.789 -0.886 -8.166 1.00 0.00 C ATOM 499 CG GLU B 13 8.495 -1.476 -9.545 1.00 0.00 C ATOM 500 CD GLU B 13 8.915 -0.481 -10.628 1.00 0.00 C ATOM 501 OE1 GLU B 13 8.798 0.709 -10.387 1.00 0.00 O ATOM 502 OE2 GLU B 13 9.345 -0.925 -11.678 1.00 0.00 O ATOM 0 H GLU B 13 6.953 -0.533 -6.513 1.00 0.00 H new ATOM 0 HA GLU B 13 8.391 -2.906 -7.549 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.204 0.021 -8.013 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.839 -0.603 -8.095 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.033 -2.416 -9.672 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.433 -1.702 -9.636 1.00 0.00 H new ATOM 509 N ALA B 14 9.658 -0.863 -5.276 1.00 0.00 N ATOM 510 CA ALA B 14 10.657 -0.858 -4.178 1.00 0.00 C ATOM 511 C ALA B 14 10.270 -1.979 -3.220 1.00 0.00 C ATOM 512 O ALA B 14 11.100 -2.725 -2.743 1.00 0.00 O ATOM 513 CB ALA B 14 10.621 0.487 -3.448 1.00 0.00 C ATOM 0 H ALA B 14 9.128 0.001 -5.393 1.00 0.00 H new ATOM 0 HA ALA B 14 11.665 -1.006 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.356 0.484 -2.643 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.854 1.288 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.627 0.648 -3.030 1.00 0.00 H new ATOM 519 N LEU B 15 8.995 -2.115 -2.968 1.00 0.00 N ATOM 520 CA LEU B 15 8.507 -3.194 -2.078 1.00 0.00 C ATOM 521 C LEU B 15 8.794 -4.536 -2.751 1.00 0.00 C ATOM 522 O LEU B 15 9.231 -5.485 -2.131 1.00 0.00 O ATOM 523 CB LEU B 15 6.999 -3.024 -1.900 1.00 0.00 C ATOM 524 CG LEU B 15 6.725 -1.891 -0.911 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.444 -1.159 -1.314 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.557 -2.471 0.492 1.00 0.00 C ATOM 0 H LEU B 15 8.266 -1.513 -3.349 1.00 0.00 H new ATOM 0 HA LEU B 15 9.000 -3.154 -1.107 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.532 -2.804 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.558 -3.952 -1.537 1.00 0.00 H new ATOM 0 HG LEU B 15 7.561 -1.192 -0.920 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.249 -0.351 -0.608 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.561 -0.745 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.608 -1.858 -1.305 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.362 -1.664 1.198 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.721 -3.170 0.499 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.469 -2.993 0.781 1.00 0.00 H new ATOM 538 N TYR B 16 8.549 -4.602 -4.029 1.00 0.00 N ATOM 539 CA TYR B 16 8.793 -5.854 -4.798 1.00 0.00 C ATOM 540 C TYR B 16 10.111 -6.500 -4.378 1.00 0.00 C ATOM 541 O TYR B 16 10.168 -7.662 -4.033 1.00 0.00 O ATOM 542 CB TYR B 16 8.893 -5.498 -6.278 1.00 0.00 C ATOM 543 CG TYR B 16 7.793 -6.183 -7.047 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.662 -7.577 -6.993 1.00 0.00 C ATOM 545 CD2 TYR B 16 6.900 -5.425 -7.817 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.638 -8.213 -7.707 1.00 0.00 C ATOM 547 CE2 TYR B 16 5.877 -6.060 -8.531 1.00 0.00 C ATOM 548 CZ TYR B 16 5.746 -7.454 -8.476 1.00 0.00 C ATOM 549 OH TYR B 16 4.737 -8.081 -9.181 1.00 0.00 O ATOM 0 H TYR B 16 8.183 -3.827 -4.583 1.00 0.00 H new ATOM 0 HA TYR B 16 7.976 -6.549 -4.607 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.820 -4.418 -6.407 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.864 -5.801 -6.669 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.351 -8.161 -6.401 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.001 -4.351 -7.859 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.536 -9.287 -7.665 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.189 -5.476 -9.124 1.00 0.00 H new ATOM 0 HH TYR B 16 4.207 -7.410 -9.661 1.00 0.00 H new ATOM 559 N LEU B 17 11.179 -5.760 -4.450 1.00 0.00 N ATOM 560 CA LEU B 17 12.511 -6.323 -4.101 1.00 0.00 C ATOM 561 C LEU B 17 12.650 -6.508 -2.587 1.00 0.00 C ATOM 562 O LEU B 17 12.894 -7.599 -2.110 1.00 0.00 O ATOM 563 CB LEU B 17 13.586 -5.361 -4.603 1.00 0.00 C ATOM 564 CG LEU B 17 14.794 -6.147 -5.114 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.339 -7.169 -6.158 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.787 -5.177 -5.755 1.00 0.00 C ATOM 0 H LEU B 17 11.187 -4.781 -4.738 1.00 0.00 H new ATOM 0 HA LEU B 17 12.622 -7.301 -4.570 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.183 -4.737 -5.401 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.891 -4.692 -3.799 1.00 0.00 H new ATOM 0 HG LEU B 17 15.269 -6.668 -4.282 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.202 -7.728 -6.520 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.625 -7.857 -5.706 1.00 0.00 H new ATOM 0 HD13 LEU B 17 13.866 -6.651 -6.992 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.651 -5.731 -6.122 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.307 -4.661 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.112 -4.446 -5.014 1.00 0.00 H new ATOM 578 N VAL B 18 12.516 -5.457 -1.826 1.00 0.00 N ATOM 579 CA VAL B 18 12.665 -5.595 -0.345 1.00 0.00 C ATOM 580 C VAL B 18 11.733 -6.689 0.174 1.00 0.00 C ATOM 581 O VAL B 18 12.080 -7.443 1.063 1.00 0.00 O ATOM 582 CB VAL B 18 12.320 -4.276 0.343 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.517 -3.329 0.263 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.117 -3.633 -0.342 1.00 0.00 C ATOM 0 H VAL B 18 12.311 -4.515 -2.159 1.00 0.00 H new ATOM 0 HA VAL B 18 13.699 -5.860 -0.123 1.00 0.00 H new ATOM 0 HB VAL B 18 12.077 -4.470 1.388 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.270 -2.388 0.754 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.374 -3.783 0.760 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.762 -3.139 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.876 -2.693 0.153 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.354 -3.442 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.261 -4.305 -0.281 1.00 0.00 H new ATOM 594 N CYS B 19 10.561 -6.789 -0.378 1.00 0.00 N ATOM 595 CA CYS B 19 9.611 -7.840 0.074 1.00 0.00 C ATOM 596 C CYS B 19 9.881 -9.096 -0.742 1.00 0.00 C ATOM 597 O CYS B 19 10.139 -10.160 -0.217 1.00 0.00 O ATOM 598 CB CYS B 19 8.177 -7.371 -0.176 1.00 0.00 C ATOM 599 SG CYS B 19 7.985 -5.660 0.389 1.00 0.00 S ATOM 0 H CYS B 19 10.217 -6.187 -1.126 1.00 0.00 H new ATOM 0 HA CYS B 19 9.740 -8.039 1.138 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.941 -7.442 -1.238 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.476 -8.019 0.350 1.00 0.00 H new ATOM 604 N GLY B 20 9.840 -8.964 -2.034 1.00 0.00 N ATOM 605 CA GLY B 20 10.107 -10.122 -2.919 1.00 0.00 C ATOM 606 C GLY B 20 9.404 -11.370 -2.381 1.00 0.00 C ATOM 607 O GLY B 20 8.197 -11.498 -2.458 1.00 0.00 O ATOM 0 H GLY B 20 9.630 -8.092 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.758 -9.906 -3.929 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.180 -10.300 -2.984 1.00 0.00 H new ATOM 611 N GLU B 21 10.150 -12.297 -1.844 1.00 0.00 N ATOM 612 CA GLU B 21 9.529 -13.543 -1.309 1.00 0.00 C ATOM 613 C GLU B 21 8.598 -13.202 -0.143 1.00 0.00 C ATOM 614 O GLU B 21 7.770 -13.998 0.253 1.00 0.00 O ATOM 615 CB GLU B 21 10.628 -14.491 -0.824 1.00 0.00 C ATOM 616 CG GLU B 21 10.582 -15.785 -1.638 1.00 0.00 C ATOM 617 CD GLU B 21 11.059 -15.508 -3.065 1.00 0.00 C ATOM 618 OE1 GLU B 21 12.240 -15.256 -3.237 1.00 0.00 O ATOM 619 OE2 GLU B 21 10.234 -15.554 -3.963 1.00 0.00 O ATOM 0 H GLU B 21 11.165 -12.245 -1.752 1.00 0.00 H new ATOM 0 HA GLU B 21 8.952 -14.024 -2.099 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.604 -14.017 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.493 -14.710 0.235 1.00 0.00 H new ATOM 0 HG2 GLU B 21 11.213 -16.542 -1.173 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.567 -16.182 -1.653 1.00 0.00 H new ATOM 626 N ARG B 22 8.725 -12.028 0.407 1.00 0.00 N ATOM 627 CA ARG B 22 7.844 -11.644 1.546 1.00 0.00 C ATOM 628 C ARG B 22 6.445 -11.316 1.021 1.00 0.00 C ATOM 629 O ARG B 22 5.529 -11.070 1.779 1.00 0.00 O ATOM 630 CB ARG B 22 8.423 -10.416 2.254 1.00 0.00 C ATOM 631 CG ARG B 22 8.969 -10.824 3.623 1.00 0.00 C ATOM 632 CD ARG B 22 7.808 -11.006 4.603 1.00 0.00 C ATOM 633 NE ARG B 22 8.176 -12.022 5.628 1.00 0.00 N ATOM 634 CZ ARG B 22 7.250 -12.568 6.367 1.00 0.00 C ATOM 635 NH1 ARG B 22 6.336 -13.321 5.818 1.00 0.00 N ATOM 636 NH2 ARG B 22 7.236 -12.357 7.655 1.00 0.00 N ATOM 0 H ARG B 22 9.399 -11.318 0.119 1.00 0.00 H new ATOM 0 HA ARG B 22 7.784 -12.473 2.251 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.217 -9.976 1.651 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.653 -9.654 2.371 1.00 0.00 H new ATOM 0 HG2 ARG B 22 9.536 -11.751 3.538 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.656 -10.063 3.994 1.00 0.00 H new ATOM 0 HD2 ARG B 22 7.573 -10.057 5.085 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.913 -11.322 4.068 1.00 0.00 H new ATOM 0 HE ARG B 22 9.152 -12.291 5.752 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.346 -13.483 4.811 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.612 -13.748 6.396 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.949 -11.766 8.083 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.512 -12.783 8.234 1.00 0.00 H new ATOM 650 N GLY B 23 6.271 -11.309 -0.273 1.00 0.00 N ATOM 651 CA GLY B 23 4.930 -10.996 -0.844 1.00 0.00 C ATOM 652 C GLY B 23 4.431 -9.667 -0.275 1.00 0.00 C ATOM 653 O GLY B 23 3.979 -9.594 0.851 1.00 0.00 O ATOM 0 H GLY B 23 6.999 -11.506 -0.959 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.990 -10.939 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.226 -11.793 -0.605 1.00 0.00 H new ATOM 657 N PHE B 24 4.512 -8.613 -1.041 1.00 0.00 N ATOM 658 CA PHE B 24 4.042 -7.292 -0.538 1.00 0.00 C ATOM 659 C PHE B 24 2.638 -7.011 -1.073 1.00 0.00 C ATOM 660 O PHE B 24 2.214 -7.578 -2.060 1.00 0.00 O ATOM 661 CB PHE B 24 5.009 -6.197 -1.001 1.00 0.00 C ATOM 662 CG PHE B 24 4.771 -5.883 -2.459 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.708 -5.052 -2.832 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.615 -6.424 -3.437 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.487 -4.762 -4.185 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.394 -6.135 -4.790 1.00 0.00 C ATOM 667 CZ PHE B 24 4.329 -5.303 -5.164 1.00 0.00 C ATOM 0 H PHE B 24 4.883 -8.610 -1.991 1.00 0.00 H new ATOM 0 HA PHE B 24 4.011 -7.305 0.551 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.870 -5.299 -0.399 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.039 -6.523 -0.854 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.058 -4.634 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.436 -7.064 -3.148 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.667 -4.121 -4.473 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.044 -6.553 -5.545 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.158 -5.080 -6.207 1.00 0.00 H new ATOM 677 N PHE B 25 1.909 -6.141 -0.429 1.00 0.00 N ATOM 678 CA PHE B 25 0.533 -5.833 -0.907 1.00 0.00 C ATOM 679 C PHE B 25 0.321 -4.317 -0.935 1.00 0.00 C ATOM 680 O PHE B 25 -0.234 -3.741 -0.020 1.00 0.00 O ATOM 681 CB PHE B 25 -0.489 -6.474 0.034 1.00 0.00 C ATOM 682 CG PHE B 25 -0.296 -5.936 1.431 1.00 0.00 C ATOM 683 CD1 PHE B 25 0.851 -6.276 2.161 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.264 -5.097 1.997 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.029 -5.777 3.458 1.00 0.00 C ATOM 686 CE2 PHE B 25 -1.085 -4.598 3.295 1.00 0.00 C ATOM 687 CZ PHE B 25 0.061 -4.938 4.025 1.00 0.00 C ATOM 0 H PHE B 25 2.206 -5.632 0.404 1.00 0.00 H new ATOM 0 HA PHE B 25 0.404 -6.232 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.501 -6.262 -0.312 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.372 -7.558 0.031 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.598 -6.923 1.724 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -2.148 -4.835 1.434 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.913 -6.039 4.021 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.831 -3.951 3.732 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.198 -4.553 5.025 1.00 0.00 H new ATOM 697 N TYR B 26 0.755 -3.668 -1.982 1.00 0.00 N ATOM 698 CA TYR B 26 0.572 -2.192 -2.071 1.00 0.00 C ATOM 699 C TYR B 26 -0.916 -1.860 -1.934 1.00 0.00 C ATOM 700 O TYR B 26 -1.668 -1.938 -2.885 1.00 0.00 O ATOM 701 CB TYR B 26 1.095 -1.697 -3.424 1.00 0.00 C ATOM 702 CG TYR B 26 0.572 -0.306 -3.702 1.00 0.00 C ATOM 703 CD1 TYR B 26 0.645 0.681 -2.711 1.00 0.00 C ATOM 704 CD2 TYR B 26 0.014 -0.006 -4.951 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.159 1.970 -2.968 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.472 1.284 -5.209 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.399 2.271 -4.218 1.00 0.00 C ATOM 708 OH TYR B 26 -0.878 3.540 -4.472 1.00 0.00 O ATOM 0 H TYR B 26 1.228 -4.096 -2.778 1.00 0.00 H new ATOM 0 HA TYR B 26 1.126 -1.700 -1.271 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.185 -1.691 -3.422 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.781 -2.377 -4.216 1.00 0.00 H new ATOM 0 HD1 TYR B 26 1.076 0.449 -1.748 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.042 -0.767 -5.715 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.214 2.731 -2.204 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.903 1.516 -6.172 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.230 3.580 -5.386 1.00 0.00 H new