USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 8 THR OG1 : rot 180:sc= 0.124 USER MOD Set 1.2: A 9 SER OG : rot 77:sc= 0.319 USER MOD Set 2.1: A 5 GLN : amide:sc= -0.395 K(o=-0.39,f=-1.3) USER MOD Set 2.2: A 15 GLN :FLIP amide:sc= 0 F(o=-0.94,f=-0.39) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.083 (180deg=0) USER MOD Single : A 12 SER OG : rot 53:sc= -0.128! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -1.13 F(o=-2.9!,f=-1.1) USER MOD Single : A 19 TYR OH : rot -163:sc= 0.574 USER MOD Single : A 21 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.9!) USER MOD Single : B 1 GLU N :NH3+ -162:sc= -0.118 (180deg=-0.722) USER MOD Single : B 3 ASN : amide:sc= -0.373 K(o=-0.37,f=-3.2!) USER MOD Single : B 4 GLN : amide:sc= -0.337 X(o=-0.34,f=-0.34) USER MOD Single : B 5 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0.903 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.210 3.374 12.105 1.00 0.00 N ATOM 2 CA GLY A 1 0.813 2.424 11.582 1.00 0.00 C ATOM 3 C GLY A 1 0.548 2.153 10.101 1.00 0.00 C ATOM 4 O GLY A 1 -0.158 2.890 9.439 1.00 0.00 O ATOM 0 H1 GLY A 1 0.260 4.122 12.654 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.726 3.801 11.309 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.878 2.863 12.717 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.812 2.840 11.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.780 1.491 12.145 1.00 0.00 H new ATOM 10 N ILE A 2 1.109 1.100 9.573 1.00 0.00 N ATOM 11 CA ILE A 2 0.891 0.780 8.134 1.00 0.00 C ATOM 12 C ILE A 2 0.073 -0.509 8.017 1.00 0.00 C ATOM 13 O ILE A 2 -0.887 -0.580 7.278 1.00 0.00 O ATOM 14 CB ILE A 2 2.244 0.596 7.445 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.024 0.314 5.957 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.987 -0.579 8.083 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.374 0.120 5.265 1.00 0.00 C ATOM 0 H ILE A 2 1.709 0.447 10.076 1.00 0.00 H new ATOM 0 HA ILE A 2 0.349 1.596 7.655 1.00 0.00 H new ATOM 0 HB ILE A 2 2.836 1.504 7.559 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.409 -0.577 5.833 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.483 1.141 5.496 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.951 -0.710 7.592 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.144 -0.378 9.143 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.396 -1.488 7.970 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.214 -0.081 4.206 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.973 1.024 5.377 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.898 -0.721 5.719 1.00 0.00 H new ATOM 29 N VAL A 3 0.444 -1.527 8.746 1.00 0.00 N ATOM 30 CA VAL A 3 -0.314 -2.809 8.681 1.00 0.00 C ATOM 31 C VAL A 3 -1.528 -2.722 9.607 1.00 0.00 C ATOM 32 O VAL A 3 -2.641 -3.020 9.219 1.00 0.00 O ATOM 33 CB VAL A 3 0.590 -3.959 9.129 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.071 -5.294 8.784 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.935 -3.853 8.408 1.00 0.00 C ATOM 0 H VAL A 3 1.240 -1.526 9.384 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.646 -2.988 7.658 1.00 0.00 H new ATOM 0 HB VAL A 3 0.747 -3.902 10.206 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.574 -6.113 9.104 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.031 -5.368 9.295 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.228 -5.355 7.707 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.583 -4.671 8.724 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.776 -3.911 7.331 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.406 -2.901 8.654 1.00 0.00 H new ATOM 45 N GLU A 4 -1.322 -2.309 10.827 1.00 0.00 N ATOM 46 CA GLU A 4 -2.464 -2.195 11.775 1.00 0.00 C ATOM 47 C GLU A 4 -3.627 -1.489 11.074 1.00 0.00 C ATOM 48 O GLU A 4 -4.715 -2.016 10.971 1.00 0.00 O ATOM 49 CB GLU A 4 -2.032 -1.384 12.999 1.00 0.00 C ATOM 50 CG GLU A 4 -2.821 -1.849 14.226 1.00 0.00 C ATOM 51 CD GLU A 4 -3.681 -0.695 14.745 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.549 -0.252 14.009 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.460 -0.275 15.868 1.00 0.00 O ATOM 0 H GLU A 4 -0.413 -2.046 11.208 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.778 -3.188 12.096 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.963 -1.509 13.172 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.204 -0.322 12.824 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.452 -2.699 13.966 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.137 -2.187 15.005 1.00 0.00 H new ATOM 60 N GLN A 5 -3.401 -0.298 10.585 1.00 0.00 N ATOM 61 CA GLN A 5 -4.492 0.433 9.884 1.00 0.00 C ATOM 62 C GLN A 5 -5.096 -0.478 8.814 1.00 0.00 C ATOM 63 O GLN A 5 -6.293 -0.512 8.617 1.00 0.00 O ATOM 64 CB GLN A 5 -3.924 1.693 9.224 1.00 0.00 C ATOM 65 CG GLN A 5 -4.002 2.864 10.205 1.00 0.00 C ATOM 66 CD GLN A 5 -5.444 3.374 10.277 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.251 2.848 11.019 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.805 4.385 9.533 1.00 0.00 N ATOM 0 H GLN A 5 -2.511 0.197 10.641 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.262 0.720 10.600 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.890 1.524 8.924 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.484 1.926 8.318 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.667 2.548 11.193 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.337 3.666 9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.129 4.827 8.910 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.763 4.733 9.575 1.00 0.00 H new ATOM 77 N CYS A 6 -4.275 -1.228 8.130 1.00 0.00 N ATOM 78 CA CYS A 6 -4.803 -2.146 7.082 1.00 0.00 C ATOM 79 C CYS A 6 -5.148 -3.492 7.730 1.00 0.00 C ATOM 80 O CYS A 6 -5.213 -3.607 8.938 1.00 0.00 O ATOM 81 CB CYS A 6 -3.739 -2.363 6.000 1.00 0.00 C ATOM 82 SG CYS A 6 -3.274 -0.773 5.268 1.00 0.00 S ATOM 0 H CYS A 6 -3.262 -1.244 8.252 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.693 -1.710 6.628 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.862 -2.845 6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.123 -3.030 5.228 1.00 0.00 H new ATOM 87 N CYS A 7 -5.357 -4.511 6.941 1.00 0.00 N ATOM 88 CA CYS A 7 -5.685 -5.853 7.512 1.00 0.00 C ATOM 89 C CYS A 7 -7.039 -5.812 8.225 1.00 0.00 C ATOM 90 O CYS A 7 -7.434 -6.764 8.866 1.00 0.00 O ATOM 91 CB CYS A 7 -4.601 -6.261 8.513 1.00 0.00 C ATOM 92 SG CYS A 7 -4.963 -7.916 9.152 1.00 0.00 S ATOM 0 H CYS A 7 -5.315 -4.474 5.923 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.732 -6.578 6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.623 -6.251 8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.559 -5.544 9.333 1.00 0.00 H new ATOM 97 N THR A 8 -7.757 -4.729 8.117 1.00 0.00 N ATOM 98 CA THR A 8 -9.084 -4.646 8.791 1.00 0.00 C ATOM 99 C THR A 8 -9.855 -3.445 8.241 1.00 0.00 C ATOM 100 O THR A 8 -10.745 -3.589 7.426 1.00 0.00 O ATOM 101 CB THR A 8 -8.885 -4.481 10.302 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.781 -3.617 10.540 1.00 0.00 O ATOM 103 CG2 THR A 8 -8.611 -5.846 10.936 1.00 0.00 C ATOM 0 H THR A 8 -7.483 -3.898 7.592 1.00 0.00 H new ATOM 0 HA THR A 8 -9.647 -5.560 8.601 1.00 0.00 H new ATOM 0 HB THR A 8 -9.786 -4.053 10.742 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.653 -3.509 11.505 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.470 -5.726 12.010 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.457 -6.509 10.753 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.711 -6.277 10.497 1.00 0.00 H new ATOM 111 N SER A 9 -9.517 -2.262 8.670 1.00 0.00 N ATOM 112 CA SER A 9 -10.231 -1.057 8.158 1.00 0.00 C ATOM 113 C SER A 9 -9.766 -0.774 6.730 1.00 0.00 C ATOM 114 O SER A 9 -8.874 -1.420 6.218 1.00 0.00 O ATOM 115 CB SER A 9 -9.917 0.150 9.045 1.00 0.00 C ATOM 116 OG SER A 9 -9.030 -0.240 10.083 1.00 0.00 O ATOM 0 H SER A 9 -8.780 -2.076 9.350 1.00 0.00 H new ATOM 0 HA SER A 9 -11.306 -1.237 8.171 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.469 0.945 8.449 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.837 0.551 9.470 1.00 0.00 H new ATOM 0 HG SER A 9 -8.122 -0.324 9.723 1.00 0.00 H new ATOM 122 N ILE A 10 -10.362 0.187 6.078 1.00 0.00 N ATOM 123 CA ILE A 10 -9.947 0.507 4.683 1.00 0.00 C ATOM 124 C ILE A 10 -8.862 1.584 4.714 1.00 0.00 C ATOM 125 O ILE A 10 -9.136 2.760 4.567 1.00 0.00 O ATOM 126 CB ILE A 10 -11.155 1.014 3.892 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.428 0.331 4.405 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.968 0.689 2.409 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.187 -1.175 4.534 1.00 0.00 C ATOM 0 H ILE A 10 -11.117 0.763 6.450 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.556 -0.390 4.203 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.244 2.093 4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.712 0.748 5.371 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.255 0.520 3.721 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.829 1.050 1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.064 1.175 2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.878 -0.390 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.093 -1.659 4.899 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.923 -1.586 3.559 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.372 -1.354 5.236 1.00 0.00 H new ATOM 141 N CYS A 11 -7.633 1.193 4.905 1.00 0.00 N ATOM 142 CA CYS A 11 -6.529 2.193 4.946 1.00 0.00 C ATOM 143 C CYS A 11 -6.328 2.795 3.550 1.00 0.00 C ATOM 144 O CYS A 11 -5.579 3.733 3.368 1.00 0.00 O ATOM 145 CB CYS A 11 -5.240 1.510 5.414 1.00 0.00 C ATOM 146 SG CYS A 11 -4.995 -0.037 4.506 1.00 0.00 S ATOM 0 H CYS A 11 -7.345 0.223 5.035 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.784 2.991 5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.389 2.173 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.293 1.309 6.484 1.00 0.00 H new ATOM 151 N SER A 12 -7.004 2.264 2.567 1.00 0.00 N ATOM 152 CA SER A 12 -6.875 2.797 1.179 1.00 0.00 C ATOM 153 C SER A 12 -5.400 2.890 0.784 1.00 0.00 C ATOM 154 O SER A 12 -4.514 2.676 1.587 1.00 0.00 O ATOM 155 CB SER A 12 -7.510 4.187 1.100 1.00 0.00 C ATOM 156 OG SER A 12 -7.345 4.855 2.343 1.00 0.00 O ATOM 0 H SER A 12 -7.645 1.477 2.667 1.00 0.00 H new ATOM 0 HA SER A 12 -7.386 2.121 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.047 4.765 0.300 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.570 4.101 0.859 1.00 0.00 H new ATOM 0 HG SER A 12 -6.398 4.848 2.595 1.00 0.00 H new ATOM 162 N LEU A 13 -5.136 3.212 -0.454 1.00 0.00 N ATOM 163 CA LEU A 13 -3.722 3.324 -0.910 1.00 0.00 C ATOM 164 C LEU A 13 -3.150 4.673 -0.473 1.00 0.00 C ATOM 165 O LEU A 13 -2.036 5.022 -0.806 1.00 0.00 O ATOM 166 CB LEU A 13 -3.667 3.212 -2.436 1.00 0.00 C ATOM 167 CG LEU A 13 -3.147 1.826 -2.822 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.218 1.080 -3.621 1.00 0.00 C ATOM 169 CD2 LEU A 13 -1.886 1.974 -3.678 1.00 0.00 C ATOM 0 H LEU A 13 -5.839 3.402 -1.168 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.132 2.521 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.658 3.372 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.016 3.984 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.911 1.264 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.846 0.093 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.117 0.973 -3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.455 1.642 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.515 0.987 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.123 2.537 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.121 2.504 -3.110 1.00 0.00 H new ATOM 181 N TYR A 14 -3.900 5.435 0.278 1.00 0.00 N ATOM 182 CA TYR A 14 -3.386 6.753 0.742 1.00 0.00 C ATOM 183 C TYR A 14 -2.323 6.517 1.815 1.00 0.00 C ATOM 184 O TYR A 14 -1.271 7.123 1.809 1.00 0.00 O ATOM 185 CB TYR A 14 -4.537 7.575 1.328 1.00 0.00 C ATOM 186 CG TYR A 14 -4.006 8.887 1.850 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.865 9.462 1.275 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.655 9.534 2.909 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.373 10.680 1.760 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.164 10.752 3.394 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.022 11.324 2.820 1.00 0.00 C ATOM 192 OH TYR A 14 -2.538 12.525 3.296 1.00 0.00 O ATOM 0 H TYR A 14 -4.843 5.201 0.588 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.951 7.298 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.294 7.755 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.021 7.021 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.364 8.965 0.457 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.536 9.093 3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.493 11.122 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.666 11.250 4.210 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.105 12.838 4.032 1.00 0.00 H new ATOM 202 N GLN A 15 -2.590 5.625 2.731 1.00 0.00 N ATOM 203 CA GLN A 15 -1.597 5.328 3.799 1.00 0.00 C ATOM 204 C GLN A 15 -0.557 4.354 3.248 1.00 0.00 C ATOM 205 O GLN A 15 0.564 4.285 3.713 1.00 0.00 O ATOM 206 CB GLN A 15 -2.313 4.676 4.983 1.00 0.00 C ATOM 207 CG GLN A 15 -2.282 5.623 6.184 1.00 0.00 C ATOM 208 CD GLN A 15 -3.451 6.604 6.092 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.549 6.358 6.753 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -3.367 7.606 5.411 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.456 5.089 2.784 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.113 6.249 4.123 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.344 4.445 4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.831 3.732 5.238 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.344 5.053 7.111 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.338 6.167 6.207 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.510 7.801 4.893 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.154 8.253 5.357 1.00 0.00 H new ATOM 219 N LEU A 16 -0.934 3.596 2.259 1.00 0.00 N ATOM 220 CA LEU A 16 -0.003 2.609 1.655 1.00 0.00 C ATOM 221 C LEU A 16 1.087 3.340 0.864 1.00 0.00 C ATOM 222 O LEU A 16 2.244 2.970 0.895 1.00 0.00 O ATOM 223 CB LEU A 16 -0.807 1.711 0.718 1.00 0.00 C ATOM 224 CG LEU A 16 -0.038 0.431 0.431 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.313 -0.587 1.541 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.500 -0.131 -0.912 1.00 0.00 C ATOM 0 H LEU A 16 -1.863 3.620 1.838 1.00 0.00 H new ATOM 0 HA LEU A 16 0.473 2.013 2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.770 1.472 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.013 2.237 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 16 1.032 0.638 0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.237 -1.505 1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.008 -0.177 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.380 -0.805 1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.045 -1.050 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.568 -0.344 -0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.307 0.599 -1.698 1.00 0.00 H new ATOM 238 N GLU A 17 0.725 4.371 0.152 1.00 0.00 N ATOM 239 CA GLU A 17 1.737 5.123 -0.642 1.00 0.00 C ATOM 240 C GLU A 17 2.348 6.231 0.219 1.00 0.00 C ATOM 241 O GLU A 17 2.975 7.143 -0.281 1.00 0.00 O ATOM 242 CB GLU A 17 1.061 5.742 -1.868 1.00 0.00 C ATOM 243 CG GLU A 17 0.181 6.912 -1.430 1.00 0.00 C ATOM 244 CD GLU A 17 -0.552 7.487 -2.644 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.379 6.783 -3.198 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.272 8.620 -2.998 1.00 0.00 O ATOM 0 H GLU A 17 -0.229 4.726 0.086 1.00 0.00 H new ATOM 0 HA GLU A 17 2.525 4.442 -0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.814 6.086 -2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.459 4.993 -2.381 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.539 6.579 -0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.792 7.684 -0.962 1.00 0.00 H new ATOM 253 N ASN A 18 2.182 6.151 1.511 1.00 0.00 N ATOM 254 CA ASN A 18 2.767 7.187 2.406 1.00 0.00 C ATOM 255 C ASN A 18 4.103 6.672 2.923 1.00 0.00 C ATOM 256 O ASN A 18 4.948 7.421 3.374 1.00 0.00 O ATOM 257 CB ASN A 18 1.825 7.443 3.585 1.00 0.00 C ATOM 258 CG ASN A 18 2.494 8.398 4.577 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.436 9.200 4.159 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 2.158 8.415 5.744 1.00 0.00 N flip ATOM 0 H ASN A 18 1.665 5.411 1.986 1.00 0.00 H new ATOM 0 HA ASN A 18 2.908 8.119 1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.888 7.870 3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.580 6.503 4.079 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.422 7.789 6.072 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.611 9.055 6.396 1.00 0.00 H new ATOM 267 N TYR A 19 4.289 5.386 2.863 1.00 0.00 N ATOM 268 CA TYR A 19 5.553 4.780 3.345 1.00 0.00 C ATOM 269 C TYR A 19 6.512 4.597 2.166 1.00 0.00 C ATOM 270 O TYR A 19 7.703 4.428 2.340 1.00 0.00 O ATOM 271 CB TYR A 19 5.229 3.425 3.968 1.00 0.00 C ATOM 272 CG TYR A 19 4.267 3.620 5.116 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.703 4.236 6.296 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.941 3.187 5.002 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.812 4.418 7.362 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.051 3.369 6.067 1.00 0.00 C ATOM 277 CZ TYR A 19 2.487 3.984 7.246 1.00 0.00 C ATOM 278 OH TYR A 19 1.609 4.165 8.296 1.00 0.00 O ATOM 0 H TYR A 19 3.608 4.722 2.495 1.00 0.00 H new ATOM 0 HA TYR A 19 6.026 5.425 4.086 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.791 2.764 3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.142 2.947 4.321 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.726 4.571 6.384 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.604 2.712 4.092 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.148 4.893 8.272 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.028 3.035 5.979 1.00 0.00 H new ATOM 0 HH TYR A 19 0.829 3.585 8.174 1.00 0.00 H new ATOM 288 N CYS A 20 5.998 4.634 0.967 1.00 0.00 N ATOM 289 CA CYS A 20 6.870 4.468 -0.229 1.00 0.00 C ATOM 290 C CYS A 20 7.680 5.749 -0.444 1.00 0.00 C ATOM 291 O CYS A 20 7.151 6.774 -0.824 1.00 0.00 O ATOM 292 CB CYS A 20 5.994 4.190 -1.457 1.00 0.00 C ATOM 293 SG CYS A 20 6.964 4.397 -2.974 1.00 0.00 S ATOM 0 H CYS A 20 5.008 4.773 0.764 1.00 0.00 H new ATOM 0 HA CYS A 20 7.554 3.632 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.595 3.177 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.141 4.869 -1.466 1.00 0.00 H new ATOM 298 N ASN A 21 8.963 5.700 -0.204 1.00 0.00 N ATOM 299 CA ASN A 21 9.803 6.914 -0.395 1.00 0.00 C ATOM 300 C ASN A 21 9.959 7.199 -1.890 1.00 0.00 C ATOM 301 O ASN A 21 10.780 8.035 -2.230 1.00 0.00 O ATOM 302 CB ASN A 21 11.183 6.683 0.228 1.00 0.00 C ATOM 303 CG ASN A 21 11.804 8.027 0.607 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.156 9.053 0.535 1.00 0.00 O ATOM 305 ND2 ASN A 21 13.044 8.070 1.014 1.00 0.00 N ATOM 0 H ASN A 21 9.464 4.871 0.116 1.00 0.00 H new ATOM 0 HA ASN A 21 9.324 7.766 0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.094 6.050 1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.828 6.158 -0.476 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.466 8.963 1.270 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.591 7.211 1.076 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N GLU B 1 -17.349 -5.065 5.097 1.00 0.00 N ATOM 314 CA GLU B 1 -16.293 -4.376 4.303 1.00 0.00 C ATOM 315 C GLU B 1 -15.613 -5.387 3.378 1.00 0.00 C ATOM 316 O GLU B 1 -15.807 -5.373 2.178 1.00 0.00 O ATOM 317 CB GLU B 1 -15.256 -3.768 5.251 1.00 0.00 C ATOM 318 CG GLU B 1 -15.964 -2.881 6.279 1.00 0.00 C ATOM 319 CD GLU B 1 -14.925 -2.228 7.194 1.00 0.00 C ATOM 320 OE1 GLU B 1 -13.754 -2.274 6.854 1.00 0.00 O ATOM 321 OE2 GLU B 1 -15.318 -1.693 8.216 1.00 0.00 O ATOM 0 H1 GLU B 1 -18.005 -4.359 5.488 1.00 0.00 H new ATOM 0 H2 GLU B 1 -17.872 -5.721 4.483 1.00 0.00 H new ATOM 0 H3 GLU B 1 -16.908 -5.596 5.875 1.00 0.00 H new ATOM 0 HA GLU B 1 -16.744 -3.584 3.706 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -14.702 -4.559 5.757 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -14.531 -3.182 4.687 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -16.550 -2.115 5.771 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -16.661 -3.476 6.869 1.00 0.00 H new ATOM 330 N VAL B 2 -14.823 -6.268 3.927 1.00 0.00 N ATOM 331 CA VAL B 2 -14.139 -7.284 3.079 1.00 0.00 C ATOM 332 C VAL B 2 -13.476 -6.594 1.885 1.00 0.00 C ATOM 333 O VAL B 2 -13.742 -6.915 0.743 1.00 0.00 O ATOM 334 CB VAL B 2 -15.168 -8.299 2.575 1.00 0.00 C ATOM 335 CG1 VAL B 2 -14.446 -9.538 2.044 1.00 0.00 C ATOM 336 CG2 VAL B 2 -16.088 -8.703 3.730 1.00 0.00 C ATOM 0 H VAL B 2 -14.622 -6.328 4.925 1.00 0.00 H new ATOM 0 HA VAL B 2 -13.378 -7.796 3.668 1.00 0.00 H new ATOM 0 HB VAL B 2 -15.758 -7.852 1.775 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -15.179 -10.260 1.685 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -13.787 -9.252 1.224 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -13.856 -9.986 2.844 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -16.822 -9.426 3.375 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -15.495 -9.150 4.528 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -16.602 -7.821 4.111 1.00 0.00 H new ATOM 346 N ASN B 3 -12.613 -5.649 2.137 1.00 0.00 N ATOM 347 CA ASN B 3 -11.936 -4.941 1.014 1.00 0.00 C ATOM 348 C ASN B 3 -10.538 -5.537 0.805 1.00 0.00 C ATOM 349 O ASN B 3 -10.358 -6.738 0.852 1.00 0.00 O ATOM 350 CB ASN B 3 -11.827 -3.451 1.347 1.00 0.00 C ATOM 351 CG ASN B 3 -11.841 -2.639 0.051 1.00 0.00 C ATOM 352 OD1 ASN B 3 -11.254 -3.038 -0.936 1.00 0.00 O ATOM 353 ND2 ASN B 3 -12.492 -1.509 0.009 1.00 0.00 N ATOM 0 H ASN B 3 -12.347 -5.337 3.071 1.00 0.00 H new ATOM 0 HA ASN B 3 -12.515 -5.061 0.099 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -12.655 -3.149 1.988 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -10.908 -3.257 1.901 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -12.508 -0.961 -0.851 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -12.985 -1.173 0.837 1.00 0.00 H new ATOM 360 N GLN B 4 -9.549 -4.717 0.566 1.00 0.00 N ATOM 361 CA GLN B 4 -8.174 -5.250 0.351 1.00 0.00 C ATOM 362 C GLN B 4 -7.877 -6.345 1.379 1.00 0.00 C ATOM 363 O GLN B 4 -7.546 -7.460 1.031 1.00 0.00 O ATOM 364 CB GLN B 4 -7.158 -4.116 0.504 1.00 0.00 C ATOM 365 CG GLN B 4 -7.407 -3.060 -0.578 1.00 0.00 C ATOM 366 CD GLN B 4 -7.292 -3.706 -1.960 1.00 0.00 C ATOM 367 OE1 GLN B 4 -8.252 -3.756 -2.701 1.00 0.00 O ATOM 368 NE2 GLN B 4 -6.149 -4.206 -2.341 1.00 0.00 N ATOM 0 H GLN B 4 -9.635 -3.702 0.511 1.00 0.00 H new ATOM 0 HA GLN B 4 -8.103 -5.670 -0.652 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -7.245 -3.666 1.493 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -6.144 -4.507 0.419 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -8.397 -2.621 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -6.684 -2.249 -0.483 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -5.342 -4.165 -1.719 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -6.063 -4.638 -3.261 1.00 0.00 H new ATOM 377 N HIS B 5 -7.994 -6.037 2.642 1.00 0.00 N ATOM 378 CA HIS B 5 -7.719 -7.067 3.685 1.00 0.00 C ATOM 379 C HIS B 5 -6.269 -7.541 3.564 1.00 0.00 C ATOM 380 O HIS B 5 -6.006 -8.716 3.393 1.00 0.00 O ATOM 381 CB HIS B 5 -8.657 -8.257 3.480 1.00 0.00 C ATOM 382 CG HIS B 5 -9.662 -8.310 4.599 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.492 -9.127 5.705 1.00 0.00 N ATOM 384 CD2 HIS B 5 -10.855 -7.659 4.793 1.00 0.00 C ATOM 385 CE1 HIS B 5 -10.558 -8.948 6.508 1.00 0.00 C ATOM 386 NE2 HIS B 5 -11.419 -8.063 5.998 1.00 0.00 N ATOM 0 H HIS B 5 -8.267 -5.120 2.996 1.00 0.00 H new ATOM 0 HA HIS B 5 -7.881 -6.637 4.673 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.169 -8.168 2.522 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.083 -9.183 3.449 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -11.290 -6.942 4.113 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -10.700 -9.458 7.450 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -12.301 -7.751 6.405 1.00 0.00 H new ATOM 394 N LEU B 6 -5.329 -6.643 3.647 1.00 0.00 N ATOM 395 CA LEU B 6 -3.901 -7.052 3.534 1.00 0.00 C ATOM 396 C LEU B 6 -3.346 -7.366 4.924 1.00 0.00 C ATOM 397 O LEU B 6 -3.453 -6.576 5.839 1.00 0.00 O ATOM 398 CB LEU B 6 -3.088 -5.915 2.909 1.00 0.00 C ATOM 399 CG LEU B 6 -3.828 -5.359 1.691 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.589 -3.852 1.595 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.304 -6.039 0.425 1.00 0.00 C ATOM 0 H LEU B 6 -5.486 -5.645 3.788 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.830 -7.939 2.904 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.929 -5.124 3.642 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.104 -6.279 2.614 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.896 -5.552 1.793 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.116 -3.455 0.727 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.959 -3.367 2.498 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.521 -3.659 1.491 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.830 -5.644 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.236 -5.844 0.323 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.472 -7.114 0.493 1.00 0.00 H new ATOM 413 N CYS B 7 -2.754 -8.519 5.089 1.00 0.00 N ATOM 414 CA CYS B 7 -2.192 -8.885 6.419 1.00 0.00 C ATOM 415 C CYS B 7 -1.016 -9.846 6.236 1.00 0.00 C ATOM 416 O CYS B 7 -1.191 -11.046 6.154 1.00 0.00 O ATOM 417 CB CYS B 7 -3.274 -9.561 7.259 1.00 0.00 C ATOM 418 SG CYS B 7 -3.219 -8.915 8.949 1.00 0.00 S ATOM 0 H CYS B 7 -2.636 -9.222 4.360 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.846 -7.983 6.924 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.256 -9.380 6.821 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.122 -10.640 7.266 1.00 0.00 H new ATOM 423 N GLY B 8 0.182 -9.331 6.170 1.00 0.00 N ATOM 424 CA GLY B 8 1.365 -10.222 5.996 1.00 0.00 C ATOM 425 C GLY B 8 1.971 -10.008 4.607 1.00 0.00 C ATOM 426 O GLY B 8 2.230 -8.893 4.196 1.00 0.00 O ATOM 0 H GLY B 8 0.392 -8.335 6.229 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.108 -10.010 6.764 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.069 -11.264 6.118 1.00 0.00 H new ATOM 430 N SER B 9 2.201 -11.067 3.882 1.00 0.00 N ATOM 431 CA SER B 9 2.792 -10.927 2.522 1.00 0.00 C ATOM 432 C SER B 9 1.793 -10.228 1.599 1.00 0.00 C ATOM 433 O SER B 9 2.116 -9.854 0.490 1.00 0.00 O ATOM 434 CB SER B 9 3.115 -12.313 1.962 1.00 0.00 C ATOM 435 OG SER B 9 2.008 -12.784 1.207 1.00 0.00 O ATOM 0 H SER B 9 2.005 -12.025 4.173 1.00 0.00 H new ATOM 0 HA SER B 9 3.705 -10.336 2.584 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.005 -12.266 1.334 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.336 -13.004 2.775 1.00 0.00 H new ATOM 0 HG SER B 9 2.213 -13.672 0.845 1.00 0.00 H new ATOM 441 N GLU B 10 0.583 -10.040 2.050 1.00 0.00 N ATOM 442 CA GLU B 10 -0.429 -9.353 1.189 1.00 0.00 C ATOM 443 C GLU B 10 -0.223 -7.838 1.270 1.00 0.00 C ATOM 444 O GLU B 10 -0.245 -7.148 0.270 1.00 0.00 O ATOM 445 CB GLU B 10 -1.869 -9.700 1.617 1.00 0.00 C ATOM 446 CG GLU B 10 -1.881 -10.690 2.787 1.00 0.00 C ATOM 447 CD GLU B 10 -1.194 -11.993 2.366 1.00 0.00 C ATOM 448 OE1 GLU B 10 -1.422 -12.424 1.248 1.00 0.00 O ATOM 449 OE2 GLU B 10 -0.454 -12.536 3.169 1.00 0.00 O ATOM 0 H GLU B 10 0.250 -10.329 2.970 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.290 -9.698 0.164 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.395 -8.789 1.904 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.409 -10.127 0.772 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.369 -10.258 3.647 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.907 -10.891 3.095 1.00 0.00 H new ATOM 456 N LEU B 11 -0.018 -7.313 2.449 1.00 0.00 N ATOM 457 CA LEU B 11 0.195 -5.842 2.581 1.00 0.00 C ATOM 458 C LEU B 11 1.490 -5.460 1.865 1.00 0.00 C ATOM 459 O LEU B 11 1.698 -4.321 1.496 1.00 0.00 O ATOM 460 CB LEU B 11 0.298 -5.468 4.061 1.00 0.00 C ATOM 461 CG LEU B 11 0.613 -3.976 4.197 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.314 -3.167 3.287 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.409 -3.544 5.651 1.00 0.00 C ATOM 0 H LEU B 11 0.011 -7.837 3.324 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.644 -5.308 2.135 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.637 -5.700 4.570 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.077 -6.059 4.542 1.00 0.00 H new ATOM 0 HG LEU B 11 1.648 -3.797 3.905 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.086 -2.106 3.387 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.166 -3.474 2.252 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.351 -3.344 3.573 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.633 -2.482 5.750 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.625 -3.726 5.943 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.074 -4.117 6.297 1.00 0.00 H new ATOM 475 N VAL B 12 2.359 -6.409 1.660 1.00 0.00 N ATOM 476 CA VAL B 12 3.640 -6.112 0.963 1.00 0.00 C ATOM 477 C VAL B 12 3.388 -6.043 -0.547 1.00 0.00 C ATOM 478 O VAL B 12 4.054 -5.326 -1.265 1.00 0.00 O ATOM 479 CB VAL B 12 4.670 -7.209 1.317 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.140 -7.968 0.067 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.880 -6.555 1.981 1.00 0.00 C ATOM 0 H VAL B 12 2.237 -7.380 1.946 1.00 0.00 H new ATOM 0 HA VAL B 12 4.040 -5.150 1.284 1.00 0.00 H new ATOM 0 HB VAL B 12 4.192 -7.921 1.990 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.863 -8.731 0.355 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.284 -8.442 -0.414 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.606 -7.270 -0.628 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.613 -7.320 2.235 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.328 -5.837 1.294 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.563 -6.040 2.888 1.00 0.00 H new ATOM 491 N GLU B 13 2.432 -6.788 -1.030 1.00 0.00 N ATOM 492 CA GLU B 13 2.141 -6.766 -2.490 1.00 0.00 C ATOM 493 C GLU B 13 1.498 -5.430 -2.861 1.00 0.00 C ATOM 494 O GLU B 13 1.706 -4.907 -3.937 1.00 0.00 O ATOM 495 CB GLU B 13 1.184 -7.908 -2.836 1.00 0.00 C ATOM 496 CG GLU B 13 1.937 -9.236 -2.781 1.00 0.00 C ATOM 497 CD GLU B 13 1.984 -9.854 -4.180 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.976 -10.397 -4.601 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.026 -9.769 -4.808 1.00 0.00 O ATOM 0 H GLU B 13 1.841 -7.410 -0.478 1.00 0.00 H new ATOM 0 HA GLU B 13 3.069 -6.889 -3.048 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.349 -7.922 -2.136 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.764 -7.756 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.949 -9.077 -2.408 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.444 -9.917 -2.087 1.00 0.00 H new ATOM 506 N ALA B 14 0.725 -4.872 -1.972 1.00 0.00 N ATOM 507 CA ALA B 14 0.072 -3.568 -2.266 1.00 0.00 C ATOM 508 C ALA B 14 1.141 -2.479 -2.332 1.00 0.00 C ATOM 509 O ALA B 14 1.178 -1.681 -3.248 1.00 0.00 O ATOM 510 CB ALA B 14 -0.916 -3.235 -1.148 1.00 0.00 C ATOM 0 H ALA B 14 0.517 -5.264 -1.053 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.457 -3.626 -3.217 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.397 -2.280 -1.360 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.673 -4.017 -1.087 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.384 -3.171 -0.199 1.00 0.00 H new ATOM 516 N LEU B 15 2.006 -2.440 -1.359 1.00 0.00 N ATOM 517 CA LEU B 15 3.075 -1.404 -1.346 1.00 0.00 C ATOM 518 C LEU B 15 4.069 -1.686 -2.470 1.00 0.00 C ATOM 519 O LEU B 15 4.697 -0.788 -2.995 1.00 0.00 O ATOM 520 CB LEU B 15 3.778 -1.436 0.011 1.00 0.00 C ATOM 521 CG LEU B 15 2.817 -0.888 1.062 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.967 -1.664 2.368 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.121 0.587 1.307 1.00 0.00 C ATOM 0 H LEU B 15 2.019 -3.084 -0.568 1.00 0.00 H new ATOM 0 HA LEU B 15 2.644 -0.415 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.074 -2.455 0.261 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.689 -0.838 -0.019 1.00 0.00 H new ATOM 0 HG LEU B 15 1.794 -0.997 0.701 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.276 -1.264 3.110 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.743 -2.716 2.194 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.989 -1.567 2.734 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.435 0.980 2.058 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.146 0.693 1.661 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.999 1.143 0.377 1.00 0.00 H new ATOM 535 N GLU B 16 4.205 -2.923 -2.862 1.00 0.00 N ATOM 536 CA GLU B 16 5.142 -3.249 -3.970 1.00 0.00 C ATOM 537 C GLU B 16 4.609 -2.609 -5.252 1.00 0.00 C ATOM 538 O GLU B 16 5.344 -2.347 -6.183 1.00 0.00 O ATOM 539 CB GLU B 16 5.221 -4.768 -4.145 1.00 0.00 C ATOM 540 CG GLU B 16 6.631 -5.160 -4.594 1.00 0.00 C ATOM 541 CD GLU B 16 7.357 -5.858 -3.443 1.00 0.00 C ATOM 542 OE1 GLU B 16 7.063 -5.540 -2.303 1.00 0.00 O ATOM 543 OE2 GLU B 16 8.196 -6.699 -3.723 1.00 0.00 O ATOM 0 H GLU B 16 3.708 -3.720 -2.463 1.00 0.00 H new ATOM 0 HA GLU B 16 6.139 -2.868 -3.747 1.00 0.00 H new ATOM 0 HB2 GLU B 16 4.976 -5.266 -3.207 1.00 0.00 H new ATOM 0 HB3 GLU B 16 4.489 -5.098 -4.882 1.00 0.00 H new ATOM 0 HG2 GLU B 16 6.578 -5.821 -5.459 1.00 0.00 H new ATOM 0 HG3 GLU B 16 7.185 -4.274 -4.904 1.00 0.00 H new ATOM 550 N LEU B 17 3.330 -2.349 -5.293 1.00 0.00 N ATOM 551 CA LEU B 17 2.730 -1.716 -6.500 1.00 0.00 C ATOM 552 C LEU B 17 2.964 -0.208 -6.444 1.00 0.00 C ATOM 553 O LEU B 17 3.421 0.395 -7.394 1.00 0.00 O ATOM 554 CB LEU B 17 1.228 -1.988 -6.524 1.00 0.00 C ATOM 555 CG LEU B 17 0.669 -1.664 -7.909 1.00 0.00 C ATOM 556 CD1 LEU B 17 0.106 -2.936 -8.544 1.00 0.00 C ATOM 557 CD2 LEU B 17 -0.446 -0.625 -7.774 1.00 0.00 C ATOM 0 H LEU B 17 2.673 -2.549 -4.539 1.00 0.00 H new ATOM 0 HA LEU B 17 3.191 -2.130 -7.397 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.034 -3.032 -6.278 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.727 -1.383 -5.768 1.00 0.00 H new ATOM 0 HG LEU B 17 1.465 -1.267 -8.539 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.292 -2.704 -9.532 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.899 -3.678 -8.638 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.691 -3.334 -7.916 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.847 -0.391 -8.760 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.241 -1.024 -7.144 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.045 0.282 -7.321 1.00 0.00 H new ATOM 569 N VAL B 18 2.659 0.409 -5.332 1.00 0.00 N ATOM 570 CA VAL B 18 2.877 1.880 -5.228 1.00 0.00 C ATOM 571 C VAL B 18 4.346 2.166 -5.489 1.00 0.00 C ATOM 572 O VAL B 18 4.704 2.849 -6.428 1.00 0.00 O ATOM 573 CB VAL B 18 2.530 2.390 -3.826 1.00 0.00 C ATOM 574 CG1 VAL B 18 2.046 3.839 -3.916 1.00 0.00 C ATOM 575 CG2 VAL B 18 1.432 1.532 -3.215 1.00 0.00 C ATOM 0 H VAL B 18 2.273 -0.037 -4.500 1.00 0.00 H new ATOM 0 HA VAL B 18 2.237 2.382 -5.954 1.00 0.00 H new ATOM 0 HB VAL B 18 3.419 2.335 -3.198 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.799 4.203 -2.919 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.833 4.460 -4.344 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.161 3.888 -4.550 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.193 1.903 -2.218 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.542 1.578 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.774 0.499 -3.145 1.00 0.00 H new ATOM 585 N CYS B 19 5.202 1.647 -4.656 1.00 0.00 N ATOM 586 CA CYS B 19 6.650 1.885 -4.847 1.00 0.00 C ATOM 587 C CYS B 19 7.138 1.058 -6.040 1.00 0.00 C ATOM 588 O CYS B 19 7.319 1.565 -7.129 1.00 0.00 O ATOM 589 CB CYS B 19 7.410 1.467 -3.586 1.00 0.00 C ATOM 590 SG CYS B 19 8.307 2.890 -2.920 1.00 0.00 S ATOM 0 H CYS B 19 4.957 1.069 -3.852 1.00 0.00 H new ATOM 0 HA CYS B 19 6.827 2.944 -5.036 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.714 1.081 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.106 0.662 -3.819 1.00 0.00 H new ATOM 595 N GLY B 20 7.341 -0.216 -5.839 1.00 0.00 N ATOM 596 CA GLY B 20 7.804 -1.087 -6.955 1.00 0.00 C ATOM 597 C GLY B 20 9.062 -0.503 -7.593 1.00 0.00 C ATOM 598 O GLY B 20 9.350 -0.745 -8.749 1.00 0.00 O ATOM 0 H GLY B 20 7.205 -0.692 -4.947 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.009 -2.090 -6.582 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.017 -1.180 -7.704 1.00 0.00 H new ATOM 602 N GLU B 21 9.817 0.261 -6.857 1.00 0.00 N ATOM 603 CA GLU B 21 11.052 0.851 -7.439 1.00 0.00 C ATOM 604 C GLU B 21 12.136 0.939 -6.366 1.00 0.00 C ATOM 605 O GLU B 21 13.235 0.451 -6.535 1.00 0.00 O ATOM 606 CB GLU B 21 10.748 2.254 -7.963 1.00 0.00 C ATOM 607 CG GLU B 21 12.011 2.849 -8.585 1.00 0.00 C ATOM 608 CD GLU B 21 12.088 2.447 -10.058 1.00 0.00 C ATOM 609 OE1 GLU B 21 11.263 1.655 -10.481 1.00 0.00 O ATOM 610 OE2 GLU B 21 12.972 2.940 -10.740 1.00 0.00 O ATOM 0 H GLU B 21 9.634 0.502 -5.883 1.00 0.00 H new ATOM 0 HA GLU B 21 11.400 0.220 -8.257 1.00 0.00 H new ATOM 0 HB2 GLU B 21 9.950 2.212 -8.704 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.396 2.889 -7.150 1.00 0.00 H new ATOM 0 HG2 GLU B 21 11.998 3.935 -8.493 1.00 0.00 H new ATOM 0 HG3 GLU B 21 12.894 2.494 -8.053 1.00 0.00 H new ATOM 617 N ARG B 22 11.833 1.562 -5.264 1.00 0.00 N ATOM 618 CA ARG B 22 12.850 1.688 -4.180 1.00 0.00 C ATOM 619 C ARG B 22 12.420 0.856 -2.972 1.00 0.00 C ATOM 620 O ARG B 22 13.236 0.285 -2.277 1.00 0.00 O ATOM 621 CB ARG B 22 12.985 3.157 -3.769 1.00 0.00 C ATOM 622 CG ARG B 22 12.915 4.047 -5.014 1.00 0.00 C ATOM 623 CD ARG B 22 14.184 4.898 -5.105 1.00 0.00 C ATOM 624 NE ARG B 22 13.940 6.229 -4.479 1.00 0.00 N ATOM 625 CZ ARG B 22 14.946 7.002 -4.168 1.00 0.00 C ATOM 626 NH1 ARG B 22 16.171 6.614 -4.398 1.00 0.00 N ATOM 627 NH2 ARG B 22 14.726 8.168 -3.621 1.00 0.00 N ATOM 0 H ARG B 22 10.928 1.989 -5.065 1.00 0.00 H new ATOM 0 HA ARG B 22 13.811 1.325 -4.545 1.00 0.00 H new ATOM 0 HB2 ARG B 22 12.190 3.425 -3.073 1.00 0.00 H new ATOM 0 HB3 ARG B 22 13.930 3.314 -3.250 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.812 3.432 -5.908 1.00 0.00 H new ATOM 0 HG3 ARG B 22 12.036 4.690 -4.966 1.00 0.00 H new ATOM 0 HD2 ARG B 22 15.009 4.394 -4.601 1.00 0.00 H new ATOM 0 HD3 ARG B 22 14.476 5.023 -6.148 1.00 0.00 H new ATOM 0 HE ARG B 22 12.985 6.537 -4.293 1.00 0.00 H new ATOM 0 HH11 ARG B 22 16.346 5.703 -4.823 1.00 0.00 H new ATOM 0 HH12 ARG B 22 16.953 7.222 -4.153 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.770 8.473 -3.438 1.00 0.00 H new ATOM 0 HH22 ARG B 22 15.510 8.773 -3.377 1.00 0.00 H new ATOM 641 N GLY B 23 11.144 0.783 -2.711 1.00 0.00 N ATOM 642 CA GLY B 23 10.668 -0.012 -1.546 1.00 0.00 C ATOM 643 C GLY B 23 10.006 0.919 -0.530 1.00 0.00 C ATOM 644 O GLY B 23 9.961 2.119 -0.709 1.00 0.00 O ATOM 0 H GLY B 23 10.411 1.240 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.959 -0.771 -1.876 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.504 -0.536 -1.084 1.00 0.00 H new ATOM 648 N PHE B 24 9.487 0.375 0.536 1.00 0.00 N ATOM 649 CA PHE B 24 8.824 1.227 1.563 1.00 0.00 C ATOM 650 C PHE B 24 9.275 0.787 2.957 1.00 0.00 C ATOM 651 O PHE B 24 10.139 -0.054 3.101 1.00 0.00 O ATOM 652 CB PHE B 24 7.302 1.087 1.446 1.00 0.00 C ATOM 653 CG PHE B 24 6.957 -0.276 0.894 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.956 -0.486 -0.487 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.643 -1.327 1.763 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.641 -1.747 -1.005 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.325 -2.590 1.246 1.00 0.00 C ATOM 658 CZ PHE B 24 6.324 -2.800 -0.138 1.00 0.00 C ATOM 0 H PHE B 24 9.493 -0.624 0.740 1.00 0.00 H new ATOM 0 HA PHE B 24 9.101 2.269 1.403 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.839 1.222 2.423 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.905 1.865 0.794 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.199 0.326 -1.156 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.646 -1.165 2.831 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.642 -1.908 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.081 -3.402 1.915 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.079 -3.773 -0.537 1.00 0.00 H new ATOM 668 N PHE B 25 8.698 1.350 3.982 1.00 0.00 N ATOM 669 CA PHE B 25 9.098 0.963 5.365 1.00 0.00 C ATOM 670 C PHE B 25 8.690 -0.488 5.630 1.00 0.00 C ATOM 671 O PHE B 25 9.389 -1.228 6.295 1.00 0.00 O ATOM 672 CB PHE B 25 8.402 1.879 6.372 1.00 0.00 C ATOM 673 CG PHE B 25 9.252 3.104 6.609 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.433 4.039 5.583 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.859 3.302 7.853 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.222 5.175 5.803 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.649 4.437 8.074 1.00 0.00 C ATOM 678 CZ PHE B 25 10.831 5.374 7.049 1.00 0.00 C ATOM 0 H PHE B 25 7.968 2.060 3.923 1.00 0.00 H new ATOM 0 HA PHE B 25 10.179 1.061 5.470 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.421 2.171 5.997 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.240 1.349 7.310 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.964 3.884 4.622 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.719 2.580 8.643 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.361 5.897 5.012 1.00 0.00 H new ATOM 0 HE2 PHE B 25 11.118 4.590 9.035 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.440 6.249 7.219 1.00 0.00 H new ATOM 688 N TYR B 26 7.566 -0.902 5.114 1.00 0.00 N ATOM 689 CA TYR B 26 7.114 -2.304 5.335 1.00 0.00 C ATOM 690 C TYR B 26 7.970 -3.252 4.492 1.00 0.00 C ATOM 691 O TYR B 26 7.594 -3.639 3.404 1.00 0.00 O ATOM 692 CB TYR B 26 5.645 -2.436 4.927 1.00 0.00 C ATOM 693 CG TYR B 26 5.147 -3.820 5.272 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.444 -4.379 6.519 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.387 -4.542 4.343 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.983 -5.661 6.840 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.925 -5.824 4.665 1.00 0.00 C ATOM 698 CZ TYR B 26 4.223 -6.383 5.913 1.00 0.00 C ATOM 699 OH TYR B 26 3.769 -7.647 6.229 1.00 0.00 O ATOM 0 H TYR B 26 6.940 -0.329 4.548 1.00 0.00 H new ATOM 0 HA TYR B 26 7.220 -2.561 6.389 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.045 -1.684 5.440 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.536 -2.255 3.858 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.029 -3.821 7.235 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.158 -4.111 3.380 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.214 -6.093 7.803 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.338 -6.382 3.950 1.00 0.00 H new ATOM 0 HH TYR B 26 3.257 -8.008 5.476 1.00 0.00 H new ATOM 709 N GLU B 27 9.117 -3.632 4.987 1.00 0.00 N ATOM 710 CA GLU B 27 9.991 -4.555 4.211 1.00 0.00 C ATOM 711 C GLU B 27 10.343 -5.770 5.074 1.00 0.00 C ATOM 712 O GLU B 27 11.386 -5.808 5.695 1.00 0.00 O ATOM 713 CB GLU B 27 11.273 -3.826 3.806 1.00 0.00 C ATOM 714 CG GLU B 27 11.434 -3.888 2.288 1.00 0.00 C ATOM 715 CD GLU B 27 11.987 -5.256 1.890 1.00 0.00 C ATOM 716 OE1 GLU B 27 13.167 -5.480 2.103 1.00 0.00 O ATOM 717 OE2 GLU B 27 11.223 -6.058 1.380 1.00 0.00 O ATOM 0 H GLU B 27 9.485 -3.343 5.893 1.00 0.00 H new ATOM 0 HA GLU B 27 9.465 -4.886 3.315 1.00 0.00 H new ATOM 0 HB2 GLU B 27 11.234 -2.788 4.137 1.00 0.00 H new ATOM 0 HB3 GLU B 27 12.134 -4.284 4.293 1.00 0.00 H new ATOM 0 HG2 GLU B 27 10.473 -3.717 1.802 1.00 0.00 H new ATOM 0 HG3 GLU B 27 12.107 -3.100 1.950 1.00 0.00 H new ATOM 724 N PRO B 28 9.453 -6.728 5.080 1.00 0.00 N ATOM 725 CA PRO B 28 9.608 -7.983 5.851 1.00 0.00 C ATOM 726 C PRO B 28 10.884 -8.714 5.425 1.00 0.00 C ATOM 727 O PRO B 28 11.834 -8.814 6.176 1.00 0.00 O ATOM 728 CB PRO B 28 8.373 -8.831 5.527 1.00 0.00 C ATOM 729 CG PRO B 28 7.473 -8.005 4.587 1.00 0.00 C ATOM 730 CD PRO B 28 8.185 -6.673 4.319 1.00 0.00 C ATOM 0 HA PRO B 28 9.689 -7.789 6.920 1.00 0.00 H new ATOM 0 HB2 PRO B 28 8.666 -9.767 5.052 1.00 0.00 H new ATOM 0 HB3 PRO B 28 7.837 -9.091 6.440 1.00 0.00 H new ATOM 0 HG2 PRO B 28 7.299 -8.541 3.654 1.00 0.00 H new ATOM 0 HG3 PRO B 28 6.498 -7.833 5.043 1.00 0.00 H new ATOM 0 HD2 PRO B 28 8.375 -6.539 3.254 1.00 0.00 H new ATOM 0 HD3 PRO B 28 7.572 -5.831 4.642 1.00 0.00 H new ATOM 738 N LYS B 29 10.912 -9.230 4.226 1.00 0.00 N ATOM 739 CA LYS B 29 12.127 -9.958 3.760 1.00 0.00 C ATOM 740 C LYS B 29 12.941 -9.056 2.831 1.00 0.00 C ATOM 741 O LYS B 29 13.099 -9.417 1.676 1.00 0.00 O ATOM 742 CB LYS B 29 11.705 -11.221 3.004 1.00 0.00 C ATOM 743 CG LYS B 29 10.617 -10.868 1.987 1.00 0.00 C ATOM 744 CD LYS B 29 10.727 -11.798 0.778 1.00 0.00 C ATOM 745 CE LYS B 29 9.434 -12.605 0.635 1.00 0.00 C ATOM 746 NZ LYS B 29 8.407 -11.781 -0.063 1.00 0.00 N ATOM 0 H LYS B 29 10.149 -9.179 3.551 1.00 0.00 H new ATOM 0 HA LYS B 29 12.736 -10.234 4.621 1.00 0.00 H new ATOM 0 HB2 LYS B 29 12.565 -11.658 2.496 1.00 0.00 H new ATOM 0 HB3 LYS B 29 11.334 -11.970 3.704 1.00 0.00 H new ATOM 0 HG2 LYS B 29 9.632 -10.964 2.444 1.00 0.00 H new ATOM 0 HG3 LYS B 29 10.722 -9.830 1.671 1.00 0.00 H new ATOM 0 HD2 LYS B 29 10.907 -11.217 -0.126 1.00 0.00 H new ATOM 0 HD3 LYS B 29 11.576 -12.470 0.899 1.00 0.00 H new ATOM 0 HE2 LYS B 29 9.624 -13.520 0.074 1.00 0.00 H new ATOM 0 HE3 LYS B 29 9.069 -12.904 1.618 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 7.529 -12.330 -0.160 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 8.218 -10.920 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 8.756 -11.517 -1.006 1.00 0.00 H new TER 760 LYS B 29