USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -152:sc= 1.19 (180deg=0.844) USER MOD Single : A 5 GLN : amide:sc= 0.704 K(o=0.7,f=0) USER MOD Single : A 8 THR OG1 : rot -157:sc= 0.621 USER MOD Single : A 9 SER OG : rot 180:sc= 0.125 USER MOD Single : A 15 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.21) USER MOD Single : A 18 ASN : amide:sc= 0.586 K(o=0.59,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.485 K(o=0.49,f=-0.68) USER MOD Single : B 1 PHE N :NH3+ -141:sc= 0.696 (180deg=-0.0189) USER MOD Single : B 3 ASN : amide:sc=0.000358 K(o=0.00036,f=-0.69) USER MOD Single : B 4 GLN : amide:sc= 0.628 K(o=0.63,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0349 X(o=-0.035,f=-0.0036) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS :FLIP no HD1:sc= -1.07 F(o=-1.7!,f=-1.1) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 50:sc= 0.0117 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0.0108 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.037 4.217 -0.419 1.00 0.00 N ATOM 2 CA GLY A 1 -10.038 3.236 0.062 1.00 0.00 C ATOM 3 C GLY A 1 -8.656 3.467 -0.538 1.00 0.00 C ATOM 4 O GLY A 1 -8.414 4.475 -1.203 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.773 4.346 0.304 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.569 5.127 -0.603 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.472 3.868 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.973 3.292 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.374 2.229 -0.185 1.00 0.00 H new ATOM 10 N ILE A 2 -7.718 2.545 -0.286 1.00 0.00 N ATOM 11 CA ILE A 2 -6.294 2.684 -0.667 1.00 0.00 C ATOM 12 C ILE A 2 -6.033 2.452 -2.164 1.00 0.00 C ATOM 13 O ILE A 2 -5.354 3.258 -2.796 1.00 0.00 O ATOM 14 CB ILE A 2 -5.413 1.788 0.244 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.922 2.133 0.039 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.684 0.277 0.081 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.984 1.302 0.918 1.00 0.00 C ATOM 0 H ILE A 2 -7.922 1.668 0.194 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.010 3.724 -0.503 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.691 2.010 1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.661 1.978 -1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.768 3.191 0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.031 -0.284 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.724 0.065 0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.488 -0.019 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.952 1.594 0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.220 1.476 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.111 0.244 0.688 1.00 0.00 H new ATOM 29 N VAL A 3 -6.597 1.395 -2.756 1.00 0.00 N ATOM 30 CA VAL A 3 -6.324 0.996 -4.157 1.00 0.00 C ATOM 31 C VAL A 3 -6.836 2.061 -5.142 1.00 0.00 C ATOM 32 O VAL A 3 -6.206 2.317 -6.167 1.00 0.00 O ATOM 33 CB VAL A 3 -6.931 -0.392 -4.486 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.513 -0.895 -5.880 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.506 -1.454 -3.458 1.00 0.00 C ATOM 0 H VAL A 3 -7.261 0.783 -2.282 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.242 0.917 -4.267 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.012 -0.252 -4.458 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.963 -1.871 -6.065 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.852 -0.189 -6.638 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.427 -0.982 -5.925 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.951 -2.414 -3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.420 -1.545 -3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.846 -1.157 -2.466 1.00 0.00 H new ATOM 45 N GLU A 4 -7.921 2.753 -4.776 1.00 0.00 N ATOM 46 CA GLU A 4 -8.513 3.883 -5.507 1.00 0.00 C ATOM 47 C GLU A 4 -7.617 5.141 -5.530 1.00 0.00 C ATOM 48 O GLU A 4 -7.981 6.139 -6.155 1.00 0.00 O ATOM 49 CB GLU A 4 -9.870 4.235 -4.872 1.00 0.00 C ATOM 50 CG GLU A 4 -10.892 3.090 -4.925 1.00 0.00 C ATOM 51 CD GLU A 4 -12.175 3.478 -4.182 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.139 3.545 -2.930 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -13.219 3.718 -4.835 1.00 0.00 O ATOM 0 H GLU A 4 -8.435 2.532 -3.923 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.630 3.565 -6.543 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.711 4.521 -3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.285 5.105 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.124 2.850 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.464 2.192 -4.479 1.00 0.00 H new ATOM 60 N GLN A 5 -6.463 5.115 -4.850 1.00 0.00 N ATOM 61 CA GLN A 5 -5.469 6.193 -4.823 1.00 0.00 C ATOM 62 C GLN A 5 -4.083 5.675 -5.243 1.00 0.00 C ATOM 63 O GLN A 5 -3.460 6.241 -6.141 1.00 0.00 O ATOM 64 CB GLN A 5 -5.423 6.789 -3.404 1.00 0.00 C ATOM 65 CG GLN A 5 -6.729 7.506 -3.024 1.00 0.00 C ATOM 66 CD GLN A 5 -6.732 7.943 -1.560 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.300 9.034 -1.204 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.209 7.113 -0.654 1.00 0.00 N ATOM 0 H GLN A 5 -6.187 4.313 -4.283 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.755 6.967 -5.535 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.227 5.993 -2.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.593 7.492 -3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.864 8.378 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.574 6.843 -3.207 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.571 6.202 -0.937 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.216 7.381 0.330 1.00 0.00 H new ATOM 77 N CYS A 6 -3.597 4.587 -4.632 1.00 0.00 N ATOM 78 CA CYS A 6 -2.264 4.033 -4.902 1.00 0.00 C ATOM 79 C CYS A 6 -2.125 3.365 -6.276 1.00 0.00 C ATOM 80 O CYS A 6 -1.050 3.429 -6.868 1.00 0.00 O ATOM 81 CB CYS A 6 -1.901 3.029 -3.804 1.00 0.00 C ATOM 82 SG CYS A 6 -1.267 3.753 -2.270 1.00 0.00 S ATOM 0 H CYS A 6 -4.121 4.063 -3.932 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.577 4.879 -4.908 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.786 2.438 -3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.153 2.340 -4.197 1.00 0.00 H new ATOM 87 N CYS A 7 -3.176 2.722 -6.798 1.00 0.00 N ATOM 88 CA CYS A 7 -3.124 2.044 -8.106 1.00 0.00 C ATOM 89 C CYS A 7 -3.563 2.956 -9.269 1.00 0.00 C ATOM 90 O CYS A 7 -3.215 2.700 -10.426 1.00 0.00 O ATOM 91 CB CYS A 7 -3.947 0.749 -8.012 1.00 0.00 C ATOM 92 SG CYS A 7 -3.831 -0.382 -9.425 1.00 0.00 S ATOM 0 H CYS A 7 -4.081 2.655 -6.333 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.090 1.791 -8.341 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.636 0.211 -7.117 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.994 1.018 -7.875 1.00 0.00 H new ATOM 97 N THR A 8 -4.296 4.038 -8.966 1.00 0.00 N ATOM 98 CA THR A 8 -4.794 5.043 -9.926 1.00 0.00 C ATOM 99 C THR A 8 -3.826 6.210 -10.122 1.00 0.00 C ATOM 100 O THR A 8 -3.807 6.808 -11.197 1.00 0.00 O ATOM 101 CB THR A 8 -6.149 5.584 -9.457 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.982 6.111 -8.163 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.225 4.495 -9.408 1.00 0.00 C ATOM 0 H THR A 8 -4.571 4.248 -8.007 1.00 0.00 H new ATOM 0 HA THR A 8 -4.894 4.538 -10.887 1.00 0.00 H new ATOM 0 HB THR A 8 -6.479 6.342 -10.167 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.846 6.122 -7.700 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.166 4.928 -9.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.358 4.070 -10.403 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.918 3.711 -8.716 1.00 0.00 H new ATOM 111 N SER A 9 -3.013 6.530 -9.116 1.00 0.00 N ATOM 112 CA SER A 9 -2.031 7.622 -9.130 1.00 0.00 C ATOM 113 C SER A 9 -0.796 7.292 -8.261 1.00 0.00 C ATOM 114 O SER A 9 -0.608 6.157 -7.821 1.00 0.00 O ATOM 115 CB SER A 9 -2.722 8.922 -8.680 1.00 0.00 C ATOM 116 OG SER A 9 -1.936 10.067 -8.998 1.00 0.00 O ATOM 0 H SER A 9 -3.018 6.018 -8.234 1.00 0.00 H new ATOM 0 HA SER A 9 -1.657 7.754 -10.145 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.697 9.003 -9.161 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.899 8.888 -7.605 1.00 0.00 H new ATOM 0 HG SER A 9 -2.402 10.876 -8.701 1.00 0.00 H new ATOM 122 N ILE A 10 0.072 8.274 -7.999 1.00 0.00 N ATOM 123 CA ILE A 10 1.240 8.126 -7.113 1.00 0.00 C ATOM 124 C ILE A 10 0.794 8.023 -5.645 1.00 0.00 C ATOM 125 O ILE A 10 -0.053 8.798 -5.192 1.00 0.00 O ATOM 126 CB ILE A 10 2.218 9.315 -7.298 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.663 9.540 -8.763 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.451 9.167 -6.386 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.487 8.402 -9.371 1.00 0.00 C ATOM 0 H ILE A 10 -0.014 9.208 -8.400 1.00 0.00 H new ATOM 0 HA ILE A 10 1.759 7.206 -7.382 1.00 0.00 H new ATOM 0 HB ILE A 10 1.654 10.201 -7.007 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.776 9.694 -9.377 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.248 10.458 -8.812 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.119 10.015 -6.537 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.132 9.138 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.976 8.243 -6.631 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.751 8.653 -10.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.396 8.259 -8.787 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.901 7.483 -9.361 1.00 0.00 H new ATOM 141 N CYS A 11 1.430 7.137 -4.871 1.00 0.00 N ATOM 142 CA CYS A 11 1.396 7.177 -3.401 1.00 0.00 C ATOM 143 C CYS A 11 2.770 6.856 -2.778 1.00 0.00 C ATOM 144 O CYS A 11 3.662 6.323 -3.443 1.00 0.00 O ATOM 145 CB CYS A 11 0.252 6.301 -2.865 1.00 0.00 C ATOM 146 SG CYS A 11 0.547 4.515 -2.810 1.00 0.00 S ATOM 0 H CYS A 11 1.986 6.368 -5.246 1.00 0.00 H new ATOM 0 HA CYS A 11 1.181 8.199 -3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.011 6.637 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.630 6.481 -3.480 1.00 0.00 H new ATOM 151 N SER A 12 2.950 7.220 -1.507 1.00 0.00 N ATOM 152 CA SER A 12 4.265 7.342 -0.853 1.00 0.00 C ATOM 153 C SER A 12 4.193 7.019 0.649 1.00 0.00 C ATOM 154 O SER A 12 3.111 7.039 1.241 1.00 0.00 O ATOM 155 CB SER A 12 4.786 8.781 -1.013 1.00 0.00 C ATOM 156 OG SER A 12 4.956 9.151 -2.375 1.00 0.00 O ATOM 0 H SER A 12 2.173 7.444 -0.886 1.00 0.00 H new ATOM 0 HA SER A 12 4.934 6.626 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.089 9.471 -0.537 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.738 8.879 -0.492 1.00 0.00 H new ATOM 0 HG SER A 12 5.286 10.072 -2.425 1.00 0.00 H new ATOM 162 N LEU A 13 5.347 6.764 1.282 1.00 0.00 N ATOM 163 CA LEU A 13 5.484 6.282 2.668 1.00 0.00 C ATOM 164 C LEU A 13 4.629 7.011 3.714 1.00 0.00 C ATOM 165 O LEU A 13 3.976 6.369 4.531 1.00 0.00 O ATOM 166 CB LEU A 13 6.984 6.266 3.035 1.00 0.00 C ATOM 167 CG LEU A 13 7.724 7.627 3.030 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.866 8.214 4.445 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.129 7.469 2.428 1.00 0.00 C ATOM 0 H LEU A 13 6.250 6.893 0.825 1.00 0.00 H new ATOM 0 HA LEU A 13 5.074 5.272 2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.085 5.829 4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.496 5.600 2.340 1.00 0.00 H new ATOM 0 HG LEU A 13 7.123 8.308 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.391 9.168 4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.877 8.367 4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.431 7.523 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.637 8.434 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.701 6.756 3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.047 7.105 1.404 1.00 0.00 H new ATOM 181 N TYR A 14 4.575 8.341 3.670 1.00 0.00 N ATOM 182 CA TYR A 14 3.837 9.161 4.642 1.00 0.00 C ATOM 183 C TYR A 14 2.308 9.070 4.486 1.00 0.00 C ATOM 184 O TYR A 14 1.572 9.294 5.449 1.00 0.00 O ATOM 185 CB TYR A 14 4.316 10.616 4.516 1.00 0.00 C ATOM 186 CG TYR A 14 4.384 11.137 3.093 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.220 11.599 2.455 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.599 11.081 2.382 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.254 11.975 1.099 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.648 11.473 1.032 1.00 0.00 C ATOM 191 CZ TYR A 14 4.474 11.926 0.386 1.00 0.00 C ATOM 192 OH TYR A 14 4.521 12.287 -0.928 1.00 0.00 O ATOM 0 H TYR A 14 5.047 8.891 2.952 1.00 0.00 H new ATOM 0 HA TYR A 14 4.049 8.772 5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.647 11.256 5.092 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.305 10.700 4.967 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.295 11.666 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.496 10.736 2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.351 12.300 0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.581 11.428 0.489 1.00 0.00 H new ATOM 0 HH TYR A 14 5.438 12.194 -1.260 1.00 0.00 H new ATOM 202 N GLN A 15 1.827 8.713 3.293 1.00 0.00 N ATOM 203 CA GLN A 15 0.420 8.401 3.031 1.00 0.00 C ATOM 204 C GLN A 15 0.139 6.923 3.329 1.00 0.00 C ATOM 205 O GLN A 15 -0.867 6.625 3.967 1.00 0.00 O ATOM 206 CB GLN A 15 0.079 8.763 1.571 1.00 0.00 C ATOM 207 CG GLN A 15 -0.215 10.256 1.357 1.00 0.00 C ATOM 208 CD GLN A 15 -1.466 10.731 2.102 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.397 11.298 3.185 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.652 10.498 1.576 1.00 0.00 N ATOM 0 H GLN A 15 2.417 8.631 2.465 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.218 8.992 3.688 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.910 8.470 0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.788 8.182 1.255 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.643 10.841 1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.339 10.447 0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.726 10.027 0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.495 10.789 2.070 1.00 0.00 H new ATOM 219 N LEU A 16 1.045 6.012 2.956 1.00 0.00 N ATOM 220 CA LEU A 16 0.953 4.576 3.244 1.00 0.00 C ATOM 221 C LEU A 16 0.922 4.264 4.749 1.00 0.00 C ATOM 222 O LEU A 16 0.261 3.312 5.162 1.00 0.00 O ATOM 223 CB LEU A 16 2.142 3.866 2.577 1.00 0.00 C ATOM 224 CG LEU A 16 2.071 3.714 1.045 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.377 3.073 0.559 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.894 2.842 0.599 1.00 0.00 C ATOM 0 H LEU A 16 1.884 6.259 2.432 1.00 0.00 H new ATOM 0 HA LEU A 16 0.008 4.213 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.051 4.414 2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.238 2.873 3.016 1.00 0.00 H new ATOM 0 HG LEU A 16 1.927 4.705 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.345 2.958 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.218 3.710 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.497 2.095 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.889 2.766 -0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.994 1.847 1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.040 3.292 0.936 1.00 0.00 H new ATOM 238 N GLU A 17 1.591 5.069 5.580 1.00 0.00 N ATOM 239 CA GLU A 17 1.619 4.892 7.036 1.00 0.00 C ATOM 240 C GLU A 17 0.222 4.946 7.682 1.00 0.00 C ATOM 241 O GLU A 17 -0.023 4.317 8.711 1.00 0.00 O ATOM 242 CB GLU A 17 2.552 5.933 7.666 1.00 0.00 C ATOM 243 CG GLU A 17 2.982 5.510 9.075 1.00 0.00 C ATOM 244 CD GLU A 17 3.997 6.498 9.669 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.586 7.587 10.136 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.212 6.187 9.690 1.00 0.00 O1- ATOM 0 H GLU A 17 2.134 5.870 5.258 1.00 0.00 H new ATOM 0 HA GLU A 17 2.001 3.890 7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.433 6.063 7.038 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.047 6.898 7.711 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.107 5.451 9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.420 4.513 9.040 1.00 0.00 H new ATOM 253 N ASN A 18 -0.727 5.643 7.053 1.00 0.00 N ATOM 254 CA ASN A 18 -2.115 5.716 7.518 1.00 0.00 C ATOM 255 C ASN A 18 -2.859 4.366 7.491 1.00 0.00 C ATOM 256 O ASN A 18 -3.894 4.226 8.149 1.00 0.00 O ATOM 257 CB ASN A 18 -2.878 6.750 6.681 1.00 0.00 C ATOM 258 CG ASN A 18 -2.352 8.164 6.886 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.657 8.834 7.866 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.538 8.643 5.969 1.00 0.00 N ATOM 0 H ASN A 18 -0.553 6.176 6.201 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.076 6.015 8.565 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.803 6.487 5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.935 6.717 6.943 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.153 9.582 6.069 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.292 8.075 5.158 1.00 0.00 H new ATOM 267 N TYR A 19 -2.345 3.369 6.761 1.00 0.00 N ATOM 268 CA TYR A 19 -2.912 2.017 6.682 1.00 0.00 C ATOM 269 C TYR A 19 -2.110 0.987 7.504 1.00 0.00 C ATOM 270 O TYR A 19 -2.415 -0.209 7.477 1.00 0.00 O ATOM 271 CB TYR A 19 -3.052 1.600 5.209 1.00 0.00 C ATOM 272 CG TYR A 19 -3.600 2.688 4.299 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.977 2.971 4.247 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.707 3.448 3.524 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.455 4.014 3.430 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.167 4.496 2.711 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.549 4.782 2.659 1.00 0.00 C ATOM 278 OH TYR A 19 -5.008 5.789 1.864 1.00 0.00 O ATOM 0 H TYR A 19 -1.504 3.482 6.196 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.904 2.039 7.134 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.075 1.290 4.837 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.706 0.730 5.151 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.669 2.387 4.835 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.651 3.222 3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.513 4.228 3.392 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.469 5.080 2.129 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.253 6.214 1.406 1.00 0.00 H new ATOM 288 N CYS A 20 -1.084 1.429 8.243 1.00 0.00 N ATOM 289 CA CYS A 20 -0.295 0.575 9.126 1.00 0.00 C ATOM 290 C CYS A 20 -1.085 0.142 10.374 1.00 0.00 C ATOM 291 O CYS A 20 -1.914 0.894 10.894 1.00 0.00 O ATOM 292 CB CYS A 20 0.994 1.301 9.512 1.00 0.00 C ATOM 293 SG CYS A 20 2.174 1.555 8.168 1.00 0.00 S ATOM 0 H CYS A 20 -0.779 2.402 8.241 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.048 -0.340 8.587 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.732 2.273 9.931 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.487 0.735 10.303 1.00 0.00 H new ATOM 298 N ASN A 21 -0.801 -1.058 10.885 1.00 0.00 N ATOM 299 CA ASN A 21 -1.412 -1.577 12.117 1.00 0.00 C ATOM 300 C ASN A 21 -0.979 -0.761 13.351 1.00 0.00 C ATOM 301 O ASN A 21 0.219 -0.621 13.638 1.00 0.00 O ATOM 302 CB ASN A 21 -1.056 -3.064 12.295 1.00 0.00 C ATOM 303 CG ASN A 21 -1.756 -4.005 11.314 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.755 -3.680 10.683 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.251 -5.217 11.172 1.00 0.00 N ATOM 0 H ASN A 21 -0.137 -1.703 10.456 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.494 -1.480 12.026 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.022 -3.182 12.186 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.308 -3.366 13.311 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.692 -5.882 10.537 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.419 -5.488 11.697 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.800 1.814 -1.647 1.00 0.00 N ATOM 314 CA PHE B 1 11.111 1.964 -2.927 1.00 0.00 C ATOM 315 C PHE B 1 10.874 3.443 -3.305 1.00 0.00 C ATOM 316 O PHE B 1 10.829 4.320 -2.440 1.00 0.00 O ATOM 317 CB PHE B 1 9.812 1.141 -2.927 1.00 0.00 C ATOM 318 CG PHE B 1 8.783 1.609 -1.922 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.851 1.152 -0.595 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.786 2.524 -2.304 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.925 1.611 0.357 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.855 2.982 -1.354 1.00 0.00 C ATOM 323 CZ PHE B 1 6.931 2.529 -0.024 1.00 0.00 C ATOM 0 H1 PHE B 1 12.484 1.033 -1.710 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.301 2.696 -1.417 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.106 1.606 -0.901 1.00 0.00 H new ATOM 0 HA PHE B 1 11.762 1.569 -3.707 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.372 1.176 -3.924 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.055 0.098 -2.723 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.616 0.447 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.735 2.874 -3.324 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.977 1.260 1.377 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.084 3.680 -1.645 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.222 2.888 0.708 1.00 0.00 H new ATOM 333 N VAL B 2 10.712 3.708 -4.606 1.00 0.00 N ATOM 334 CA VAL B 2 10.471 5.047 -5.184 1.00 0.00 C ATOM 335 C VAL B 2 8.968 5.255 -5.425 1.00 0.00 C ATOM 336 O VAL B 2 8.266 4.319 -5.811 1.00 0.00 O ATOM 337 CB VAL B 2 11.263 5.237 -6.504 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.099 6.646 -7.104 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.769 4.987 -6.294 1.00 0.00 C ATOM 0 H VAL B 2 10.745 2.975 -5.315 1.00 0.00 H new ATOM 0 HA VAL B 2 10.822 5.794 -4.473 1.00 0.00 H new ATOM 0 HB VAL B 2 10.845 4.507 -7.197 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.676 6.718 -8.026 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.046 6.829 -7.319 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.458 7.389 -6.392 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.296 5.128 -7.238 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.155 5.689 -5.554 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.923 3.967 -5.941 1.00 0.00 H new ATOM 349 N ASN B 3 8.485 6.487 -5.231 1.00 0.00 N ATOM 350 CA ASN B 3 7.110 6.912 -5.525 1.00 0.00 C ATOM 351 C ASN B 3 6.695 6.617 -6.983 1.00 0.00 C ATOM 352 O ASN B 3 7.362 7.029 -7.934 1.00 0.00 O ATOM 353 CB ASN B 3 6.945 8.392 -5.139 1.00 0.00 C ATOM 354 CG ASN B 3 7.824 9.352 -5.940 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.024 9.460 -5.712 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.263 10.082 -6.890 1.00 0.00 N ATOM 0 H ASN B 3 9.058 7.241 -4.853 1.00 0.00 H new ATOM 0 HA ASN B 3 6.423 6.321 -4.920 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.901 8.676 -5.273 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.173 8.507 -4.079 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.829 10.735 -7.433 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.265 9.992 -7.080 1.00 0.00 H new ATOM 363 N GLN B 4 5.586 5.893 -7.149 1.00 0.00 N ATOM 364 CA GLN B 4 5.075 5.357 -8.417 1.00 0.00 C ATOM 365 C GLN B 4 3.641 4.828 -8.219 1.00 0.00 C ATOM 366 O GLN B 4 3.078 4.942 -7.128 1.00 0.00 O ATOM 367 CB GLN B 4 6.040 4.291 -8.989 1.00 0.00 C ATOM 368 CG GLN B 4 6.083 2.982 -8.186 1.00 0.00 C ATOM 369 CD GLN B 4 7.273 2.116 -8.593 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.233 1.355 -9.552 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.387 2.216 -7.897 1.00 0.00 N ATOM 0 H GLN B 4 4.986 5.651 -6.361 1.00 0.00 H new ATOM 0 HA GLN B 4 5.026 6.153 -9.160 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.747 4.065 -10.014 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.045 4.712 -9.030 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.143 3.209 -7.122 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.158 2.427 -8.342 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.433 2.846 -7.096 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.203 1.663 -8.159 1.00 0.00 H new ATOM 380 N HIS B 5 3.050 4.233 -9.258 1.00 0.00 N ATOM 381 CA HIS B 5 1.757 3.543 -9.171 1.00 0.00 C ATOM 382 C HIS B 5 1.923 2.146 -8.526 1.00 0.00 C ATOM 383 O HIS B 5 2.667 1.302 -9.034 1.00 0.00 O ATOM 384 CB HIS B 5 1.135 3.449 -10.574 1.00 0.00 C ATOM 385 CG HIS B 5 0.978 4.778 -11.273 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.158 5.589 -11.239 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.916 5.367 -12.072 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.130 6.650 -12.012 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.370 6.548 -12.522 1.00 0.00 N ATOM 0 H HIS B 5 3.458 4.215 -10.193 1.00 0.00 H new ATOM 0 HA HIS B 5 1.084 4.113 -8.531 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.755 2.798 -11.191 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.156 2.976 -10.494 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.897 4.981 -12.306 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.544 7.473 -12.198 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.825 7.225 -13.134 1.00 0.00 H new ATOM 397 N LEU B 6 1.231 1.901 -7.410 1.00 0.00 N ATOM 398 CA LEU B 6 1.300 0.688 -6.588 1.00 0.00 C ATOM 399 C LEU B 6 -0.036 -0.067 -6.623 1.00 0.00 C ATOM 400 O LEU B 6 -1.058 0.425 -6.149 1.00 0.00 O ATOM 401 CB LEU B 6 1.651 1.092 -5.142 1.00 0.00 C ATOM 402 CG LEU B 6 3.131 0.949 -4.745 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.124 1.601 -5.709 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.303 1.568 -3.358 1.00 0.00 C ATOM 0 H LEU B 6 0.570 2.581 -7.034 1.00 0.00 H new ATOM 0 HA LEU B 6 2.068 0.023 -6.983 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.353 2.130 -4.993 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.052 0.488 -4.461 1.00 0.00 H new ATOM 0 HG LEU B 6 3.362 -0.116 -4.767 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.140 1.447 -5.344 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.021 1.152 -6.697 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.920 2.670 -5.774 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.344 1.482 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.020 2.620 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.667 1.044 -2.644 1.00 0.00 H new ATOM 416 N CYS B 7 -0.009 -1.296 -7.136 1.00 0.00 N ATOM 417 CA CYS B 7 -1.173 -2.187 -7.245 1.00 0.00 C ATOM 418 C CYS B 7 -0.841 -3.567 -6.656 1.00 0.00 C ATOM 419 O CYS B 7 0.263 -4.075 -6.872 1.00 0.00 O ATOM 420 CB CYS B 7 -1.547 -2.331 -8.729 1.00 0.00 C ATOM 421 SG CYS B 7 -1.845 -0.793 -9.652 1.00 0.00 S ATOM 0 H CYS B 7 0.847 -1.716 -7.499 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.010 -1.765 -6.689 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.748 -2.878 -9.229 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.444 -2.946 -8.795 1.00 0.00 H new ATOM 426 N GLY B 8 -1.786 -4.184 -5.933 1.00 0.00 N ATOM 427 CA GLY B 8 -1.695 -5.582 -5.478 1.00 0.00 C ATOM 428 C GLY B 8 -0.441 -5.875 -4.653 1.00 0.00 C ATOM 429 O GLY B 8 -0.226 -5.282 -3.594 1.00 0.00 O ATOM 0 H GLY B 8 -2.648 -3.721 -5.643 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.576 -5.820 -4.882 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.711 -6.240 -6.347 1.00 0.00 H new ATOM 433 N SER B 9 0.391 -6.794 -5.147 1.00 0.00 N ATOM 434 CA SER B 9 1.655 -7.197 -4.512 1.00 0.00 C ATOM 435 C SER B 9 2.562 -5.993 -4.204 1.00 0.00 C ATOM 436 O SER B 9 2.945 -5.804 -3.054 1.00 0.00 O ATOM 437 CB SER B 9 2.377 -8.218 -5.403 1.00 0.00 C ATOM 438 OG SER B 9 3.510 -8.768 -4.744 1.00 0.00 O ATOM 0 H SER B 9 0.204 -7.291 -6.018 1.00 0.00 H new ATOM 0 HA SER B 9 1.418 -7.659 -3.554 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.688 -9.018 -5.675 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.690 -7.738 -6.330 1.00 0.00 H new ATOM 0 HG SER B 9 3.949 -9.416 -5.334 1.00 0.00 H new ATOM 444 N HIS B 10 2.823 -5.100 -5.169 1.00 0.00 N ATOM 445 CA HIS B 10 3.627 -3.884 -4.966 1.00 0.00 C ATOM 446 C HIS B 10 3.118 -3.040 -3.782 1.00 0.00 C ATOM 447 O HIS B 10 3.908 -2.562 -2.970 1.00 0.00 O ATOM 448 CB HIS B 10 3.614 -3.040 -6.255 1.00 0.00 C ATOM 449 CG HIS B 10 4.892 -2.291 -6.541 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.434 -2.108 -7.815 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.692 -1.663 -5.631 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.549 -1.382 -7.637 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.731 -1.098 -6.335 1.00 0.00 N ATOM 0 H HIS B 10 2.478 -5.202 -6.124 1.00 0.00 H new ATOM 0 HA HIS B 10 4.645 -4.194 -4.729 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.399 -3.696 -7.098 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.796 -2.322 -6.193 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.539 -1.618 -4.563 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.210 -1.069 -8.431 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.502 -0.560 -5.940 1.00 0.00 H new ATOM 461 N LEU B 11 1.794 -2.891 -3.659 1.00 0.00 N ATOM 462 CA LEU B 11 1.154 -2.139 -2.578 1.00 0.00 C ATOM 463 C LEU B 11 1.298 -2.854 -1.225 1.00 0.00 C ATOM 464 O LEU B 11 1.629 -2.203 -0.238 1.00 0.00 O ATOM 465 CB LEU B 11 -0.306 -1.864 -2.986 1.00 0.00 C ATOM 466 CG LEU B 11 -1.111 -0.982 -2.010 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.402 0.338 -1.678 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.479 -0.683 -2.641 1.00 0.00 C ATOM 0 H LEU B 11 1.129 -3.296 -4.318 1.00 0.00 H new ATOM 0 HA LEU B 11 1.653 -1.181 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.308 -1.387 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.821 -2.819 -3.095 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.217 -1.529 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.015 0.917 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.563 0.127 -1.217 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.249 0.909 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.063 -0.059 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.337 -0.159 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.009 -1.618 -2.821 1.00 0.00 H new ATOM 480 N VAL B 12 1.140 -4.179 -1.181 1.00 0.00 N ATOM 481 CA VAL B 12 1.374 -4.999 0.030 1.00 0.00 C ATOM 482 C VAL B 12 2.843 -4.959 0.478 1.00 0.00 C ATOM 483 O VAL B 12 3.118 -4.807 1.666 1.00 0.00 O ATOM 484 CB VAL B 12 0.931 -6.468 -0.203 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.369 -7.446 0.904 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.594 -6.561 -0.349 1.00 0.00 C ATOM 0 H VAL B 12 0.843 -4.727 -1.989 1.00 0.00 H new ATOM 0 HA VAL B 12 0.769 -4.566 0.827 1.00 0.00 H new ATOM 0 HB VAL B 12 1.435 -6.767 -1.122 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.019 -8.449 0.663 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.457 -7.449 0.977 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.942 -7.132 1.857 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.881 -7.600 -0.512 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.070 -6.191 0.559 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.916 -5.959 -1.199 1.00 0.00 H new ATOM 496 N GLU B 13 3.777 -5.075 -0.468 1.00 0.00 N ATOM 497 CA GLU B 13 5.224 -5.013 -0.234 1.00 0.00 C ATOM 498 C GLU B 13 5.641 -3.625 0.269 1.00 0.00 C ATOM 499 O GLU B 13 6.372 -3.515 1.252 1.00 0.00 O ATOM 500 CB GLU B 13 5.981 -5.322 -1.537 1.00 0.00 C ATOM 501 CG GLU B 13 5.818 -6.758 -2.052 1.00 0.00 C ATOM 502 CD GLU B 13 6.757 -7.737 -1.330 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.922 -7.895 -1.768 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.338 -8.361 -0.328 1.00 0.00 O1- ATOM 0 H GLU B 13 3.541 -5.219 -1.450 1.00 0.00 H new ATOM 0 HA GLU B 13 5.473 -5.754 0.526 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.641 -4.633 -2.310 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.042 -5.126 -1.380 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.785 -7.078 -1.914 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.020 -6.785 -3.123 1.00 0.00 H new ATOM 511 N ALA B 14 5.146 -2.558 -0.367 1.00 0.00 N ATOM 512 CA ALA B 14 5.398 -1.179 0.040 1.00 0.00 C ATOM 513 C ALA B 14 4.863 -0.904 1.447 1.00 0.00 C ATOM 514 O ALA B 14 5.604 -0.403 2.297 1.00 0.00 O ATOM 515 CB ALA B 14 4.736 -0.261 -0.984 1.00 0.00 C ATOM 0 H ALA B 14 4.550 -2.634 -1.191 1.00 0.00 H new ATOM 0 HA ALA B 14 6.472 -0.995 0.074 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.908 0.779 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.163 -0.448 -1.970 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.664 -0.457 -1.009 1.00 0.00 H new ATOM 521 N LEU B 15 3.608 -1.285 1.718 1.00 0.00 N ATOM 522 CA LEU B 15 3.030 -1.189 3.054 1.00 0.00 C ATOM 523 C LEU B 15 3.900 -1.919 4.073 1.00 0.00 C ATOM 524 O LEU B 15 4.299 -1.302 5.049 1.00 0.00 O ATOM 525 CB LEU B 15 1.583 -1.701 3.073 1.00 0.00 C ATOM 526 CG LEU B 15 0.537 -0.702 2.567 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.785 -1.438 2.361 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.322 0.455 3.553 1.00 0.00 C ATOM 0 H LEU B 15 2.972 -1.666 1.018 1.00 0.00 H new ATOM 0 HA LEU B 15 3.002 -0.137 3.336 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.525 -2.604 2.466 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.328 -1.986 4.094 1.00 0.00 H new ATOM 0 HG LEU B 15 0.898 -0.277 1.631 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.539 -0.738 2.001 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.648 -2.233 1.628 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.113 -1.869 3.307 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.427 1.139 3.154 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.020 0.059 4.509 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.261 0.990 3.697 1.00 0.00 H new ATOM 540 N TYR B 16 4.301 -3.168 3.832 1.00 0.00 N ATOM 541 CA TYR B 16 5.218 -3.875 4.732 1.00 0.00 C ATOM 542 C TYR B 16 6.549 -3.123 4.954 1.00 0.00 C ATOM 543 O TYR B 16 7.021 -3.043 6.089 1.00 0.00 O ATOM 544 CB TYR B 16 5.458 -5.301 4.220 1.00 0.00 C ATOM 545 CG TYR B 16 6.601 -5.971 4.955 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.449 -6.324 6.310 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.861 -6.078 4.335 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.557 -6.773 7.053 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.974 -6.526 5.071 1.00 0.00 C ATOM 550 CZ TYR B 16 8.824 -6.876 6.434 1.00 0.00 C ATOM 551 OH TYR B 16 9.900 -7.291 7.162 1.00 0.00 O ATOM 0 H TYR B 16 4.006 -3.712 3.021 1.00 0.00 H new ATOM 0 HA TYR B 16 4.740 -3.923 5.710 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.550 -5.891 4.344 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.677 -5.273 3.153 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.480 -6.250 6.780 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.973 -5.816 3.293 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.440 -7.038 8.093 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.941 -6.603 4.596 1.00 0.00 H new ATOM 0 HH TYR B 16 10.695 -7.309 6.589 1.00 0.00 H new ATOM 561 N LEU B 17 7.141 -2.526 3.911 1.00 0.00 N ATOM 562 CA LEU B 17 8.401 -1.775 4.024 1.00 0.00 C ATOM 563 C LEU B 17 8.242 -0.453 4.801 1.00 0.00 C ATOM 564 O LEU B 17 9.162 -0.060 5.518 1.00 0.00 O ATOM 565 CB LEU B 17 8.986 -1.552 2.618 1.00 0.00 C ATOM 566 CG LEU B 17 9.554 -2.830 1.963 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.853 -2.546 0.486 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.834 -3.326 2.657 1.00 0.00 C ATOM 0 H LEU B 17 6.761 -2.549 2.965 1.00 0.00 H new ATOM 0 HA LEU B 17 9.101 -2.369 4.611 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.209 -1.141 1.974 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.778 -0.805 2.679 1.00 0.00 H new ATOM 0 HG LEU B 17 8.804 -3.615 2.063 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.255 -3.444 0.017 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.934 -2.251 -0.021 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.583 -1.740 0.411 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.193 -4.226 2.158 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.600 -2.552 2.604 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.618 -3.551 3.701 1.00 0.00 H new ATOM 580 N VAL B 18 7.080 0.201 4.714 1.00 0.00 N ATOM 581 CA VAL B 18 6.717 1.387 5.521 1.00 0.00 C ATOM 582 C VAL B 18 6.439 1.001 6.979 1.00 0.00 C ATOM 583 O VAL B 18 7.025 1.550 7.911 1.00 0.00 O ATOM 584 CB VAL B 18 5.460 2.074 4.940 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.933 3.241 5.796 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.774 2.648 3.552 1.00 0.00 C ATOM 0 H VAL B 18 6.343 -0.080 4.067 1.00 0.00 H new ATOM 0 HA VAL B 18 7.563 2.074 5.488 1.00 0.00 H new ATOM 0 HB VAL B 18 4.696 1.297 4.909 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.050 3.670 5.322 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.670 2.875 6.788 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.705 4.005 5.885 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.884 3.131 3.148 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.578 3.379 3.634 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.083 1.842 2.886 1.00 0.00 H new ATOM 596 N CYS B 19 5.513 0.060 7.164 1.00 0.00 N ATOM 597 CA CYS B 19 4.922 -0.335 8.440 1.00 0.00 C ATOM 598 C CYS B 19 5.852 -1.171 9.332 1.00 0.00 C ATOM 599 O CYS B 19 5.741 -1.108 10.558 1.00 0.00 O ATOM 600 CB CYS B 19 3.660 -1.135 8.095 1.00 0.00 C ATOM 601 SG CYS B 19 2.347 -0.233 7.223 1.00 0.00 S ATOM 0 H CYS B 19 5.135 -0.476 6.383 1.00 0.00 H new ATOM 0 HA CYS B 19 4.711 0.561 9.023 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.953 -1.988 7.483 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.244 -1.534 9.020 1.00 0.00 H new ATOM 606 N GLY B 20 6.762 -1.946 8.735 1.00 0.00 N ATOM 607 CA GLY B 20 7.641 -2.892 9.430 1.00 0.00 C ATOM 608 C GLY B 20 6.922 -4.188 9.811 1.00 0.00 C ATOM 609 O GLY B 20 5.850 -4.502 9.289 1.00 0.00 O ATOM 0 H GLY B 20 6.912 -1.933 7.726 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.493 -3.127 8.792 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.037 -2.422 10.330 1.00 0.00 H new ATOM 613 N GLU B 21 7.495 -4.922 10.768 1.00 0.00 N ATOM 614 CA GLU B 21 6.954 -6.188 11.299 1.00 0.00 C ATOM 615 C GLU B 21 5.564 -6.063 11.964 1.00 0.00 C ATOM 616 O GLU B 21 4.901 -7.076 12.204 1.00 0.00 O ATOM 617 CB GLU B 21 7.975 -6.829 12.258 1.00 0.00 C ATOM 618 CG GLU B 21 8.217 -6.026 13.545 1.00 0.00 C ATOM 619 CD GLU B 21 9.266 -6.715 14.431 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.476 -6.423 14.282 1.00 0.00 O ATOM 621 OE2 GLU B 21 8.888 -7.550 15.288 1.00 0.00 O1- ATOM 0 H GLU B 21 8.372 -4.650 11.211 1.00 0.00 H new ATOM 0 HA GLU B 21 6.792 -6.837 10.438 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.629 -7.828 12.525 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.923 -6.950 11.734 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.552 -5.020 13.293 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.282 -5.922 14.095 1.00 0.00 H new ATOM 628 N ARG B 22 5.098 -4.832 12.224 1.00 0.00 N ATOM 629 CA ARG B 22 3.731 -4.528 12.682 1.00 0.00 C ATOM 630 C ARG B 22 2.668 -4.946 11.653 1.00 0.00 C ATOM 631 O ARG B 22 1.566 -5.353 12.031 1.00 0.00 O ATOM 632 CB ARG B 22 3.592 -3.019 12.939 1.00 0.00 C ATOM 633 CG ARG B 22 4.486 -2.524 14.088 1.00 0.00 C ATOM 634 CD ARG B 22 4.335 -1.014 14.307 1.00 0.00 C ATOM 635 NE ARG B 22 4.895 -0.244 13.183 1.00 0.00 N ATOM 636 CZ ARG B 22 4.972 1.075 13.078 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.504 1.885 14.006 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 5.537 1.593 12.011 1.00 0.00 N ATOM 0 H ARG B 22 5.675 -3.998 12.119 1.00 0.00 H new ATOM 0 HA ARG B 22 3.567 -5.095 13.598 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.845 -2.476 12.029 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.552 -2.789 13.169 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.228 -3.053 15.005 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.527 -2.758 13.867 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.280 -0.767 14.428 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.838 -0.728 15.231 1.00 0.00 H new ATOM 0 HE ARG B 22 5.264 -0.785 12.400 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.063 1.502 14.842 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.582 2.895 13.888 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.907 0.982 11.282 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.606 2.606 11.911 1.00 0.00 H new ATOM 652 N GLY B 23 2.990 -4.826 10.359 1.00 0.00 N ATOM 653 CA GLY B 23 2.091 -5.123 9.240 1.00 0.00 C ATOM 654 C GLY B 23 1.019 -4.055 9.017 1.00 0.00 C ATOM 655 O GLY B 23 1.103 -2.926 9.503 1.00 0.00 O ATOM 0 H GLY B 23 3.911 -4.510 10.054 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.681 -5.230 8.329 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.605 -6.082 9.420 1.00 0.00 H new ATOM 659 N HIS B 24 -0.002 -4.439 8.256 1.00 0.00 N ATOM 660 CA HIS B 24 -1.091 -3.587 7.770 1.00 0.00 C ATOM 661 C HIS B 24 -2.376 -4.400 7.504 1.00 0.00 C ATOM 662 O HIS B 24 -2.330 -5.626 7.357 1.00 0.00 O ATOM 663 CB HIS B 24 -0.610 -2.864 6.504 1.00 0.00 C ATOM 664 CG HIS B 24 -0.094 -3.796 5.442 1.00 0.00 C ATOM 665 ND1 HIS B 24 1.213 -4.144 5.262 1.00 0.00 N flip ATOM 666 CD2 HIS B 24 -0.861 -4.368 4.431 1.00 0.00 C flip ATOM 667 CE1 HIS B 24 1.261 -4.926 4.130 1.00 0.00 C flip ATOM 668 NE2 HIS B 24 0.009 -5.031 3.651 1.00 0.00 N flip ATOM 0 H HIS B 24 -0.100 -5.405 7.943 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.348 -2.855 8.535 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.433 -2.279 6.094 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.178 -2.161 6.774 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -1.931 -4.294 4.301 1.00 0.00 H new ATOM 0 HE1 HIS B 24 2.146 -5.375 3.703 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -0.246 -5.545 2.808 1.00 0.00 H new ATOM 676 N PHE B 25 -3.526 -3.719 7.446 1.00 0.00 N ATOM 677 CA PHE B 25 -4.840 -4.351 7.276 1.00 0.00 C ATOM 678 C PHE B 25 -5.247 -4.580 5.806 1.00 0.00 C ATOM 679 O PHE B 25 -6.205 -5.311 5.549 1.00 0.00 O ATOM 680 CB PHE B 25 -5.889 -3.544 8.058 1.00 0.00 C ATOM 681 CG PHE B 25 -5.940 -2.054 7.765 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.464 -1.585 6.545 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.478 -1.134 8.727 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.536 -0.205 6.291 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.574 0.248 8.482 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.118 0.711 7.271 1.00 0.00 C ATOM 0 H PHE B 25 -3.571 -2.702 7.517 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.776 -5.359 7.686 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.872 -3.968 7.852 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.701 -3.678 9.123 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.812 -2.288 5.802 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.050 -1.490 9.653 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.912 0.151 5.343 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.230 0.953 9.224 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.215 1.772 7.094 1.00 0.00 H new ATOM 696 N TYR B 26 -4.531 -4.003 4.833 1.00 0.00 N ATOM 697 CA TYR B 26 -4.727 -4.288 3.405 1.00 0.00 C ATOM 698 C TYR B 26 -4.048 -5.616 3.006 1.00 0.00 C ATOM 699 O TYR B 26 -2.919 -5.649 2.511 1.00 0.00 O ATOM 700 CB TYR B 26 -4.261 -3.095 2.556 1.00 0.00 C ATOM 701 CG TYR B 26 -4.294 -3.353 1.057 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.521 -3.467 0.374 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.090 -3.554 0.356 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.539 -3.781 -1.001 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.096 -3.852 -1.015 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.325 -3.965 -1.702 1.00 0.00 C ATOM 707 OH TYR B 26 -4.342 -4.268 -3.030 1.00 0.00 O ATOM 0 H TYR B 26 -3.795 -3.321 5.015 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.791 -4.422 3.210 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.891 -2.234 2.780 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.244 -2.830 2.847 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.449 -3.314 0.904 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.149 -3.478 0.881 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.481 -3.881 -1.519 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.165 -3.994 -1.543 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.423 -4.360 -3.356 1.00 0.00 H new ATOM 717 N THR B 27 -4.755 -6.730 3.216 1.00 0.00 N ATOM 718 CA THR B 27 -4.334 -8.086 2.826 1.00 0.00 C ATOM 719 C THR B 27 -5.300 -8.618 1.750 1.00 0.00 C ATOM 720 O THR B 27 -6.295 -9.268 2.086 1.00 0.00 O ATOM 721 CB THR B 27 -4.200 -8.985 4.068 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.318 -8.841 4.923 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.945 -8.594 4.863 1.00 0.00 C ATOM 0 H THR B 27 -5.665 -6.717 3.676 1.00 0.00 H new ATOM 0 HA THR B 27 -3.341 -8.076 2.377 1.00 0.00 H new ATOM 0 HB THR B 27 -4.134 -10.017 3.723 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.143 -8.927 4.401 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.856 -9.234 5.741 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.063 -8.716 4.234 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.024 -7.554 5.179 1.00 0.00 H new ATOM 731 N PRO B 28 -5.063 -8.298 0.456 1.00 0.00 N ATOM 732 CA PRO B 28 -5.989 -8.595 -0.637 1.00 0.00 C ATOM 733 C PRO B 28 -6.047 -10.107 -0.927 1.00 0.00 C ATOM 734 O PRO B 28 -5.017 -10.780 -0.904 1.00 0.00 O ATOM 735 CB PRO B 28 -5.466 -7.804 -1.845 1.00 0.00 C ATOM 736 CG PRO B 28 -3.969 -7.690 -1.577 1.00 0.00 C ATOM 737 CD PRO B 28 -3.918 -7.557 -0.059 1.00 0.00 C ATOM 0 HA PRO B 28 -7.011 -8.308 -0.388 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.667 -8.323 -2.782 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.936 -6.823 -1.916 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.426 -8.568 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.532 -6.825 -2.076 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.985 -7.960 0.335 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.965 -6.510 0.241 1.00 0.00 H new ATOM 745 N LYS B 29 -7.207 -10.708 -1.225 1.00 0.00 N ATOM 746 CA LYS B 29 -8.563 -10.120 -1.305 1.00 0.00 C ATOM 747 C LYS B 29 -9.696 -11.151 -1.069 1.00 0.00 C ATOM 748 O LYS B 29 -10.826 -10.987 -1.539 1.00 0.00 O ATOM 749 CB LYS B 29 -8.719 -9.292 -2.608 1.00 0.00 C ATOM 750 CG LYS B 29 -8.273 -9.958 -3.926 1.00 0.00 C ATOM 751 CD LYS B 29 -9.053 -11.227 -4.299 1.00 0.00 C ATOM 752 CE LYS B 29 -8.617 -11.716 -5.687 1.00 0.00 C ATOM 753 NZ LYS B 29 -9.356 -12.938 -6.102 1.00 0.00 N1+ ATOM 0 H LYS B 29 -7.229 -11.706 -1.436 1.00 0.00 H new ATOM 0 HA LYS B 29 -8.674 -9.425 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -9.768 -9.015 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -8.155 -8.367 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -8.374 -9.235 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -7.214 -10.207 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -8.876 -12.005 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -10.123 -11.021 -4.295 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -8.783 -10.925 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -7.547 -11.924 -5.679 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -9.033 -13.236 -7.044 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -9.178 -13.701 -5.418 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -10.375 -12.733 -6.135 1.00 0.00 H new ATOM 767 N THR B 30 -9.374 -12.235 -0.357 1.00 0.00 N ATOM 768 CA THR B 30 -10.277 -13.353 -0.004 1.00 0.00 C ATOM 769 C THR B 30 -11.375 -12.957 0.990 1.00 0.00 C ATOM 770 O THR B 30 -12.538 -13.370 0.779 1.00 0.00 O ATOM 771 CB THR B 30 -9.492 -14.549 0.550 1.00 0.00 C ATOM 772 OG1 THR B 30 -8.568 -14.129 1.535 1.00 0.00 O ATOM 773 CG2 THR B 30 -8.705 -15.257 -0.556 1.00 0.00 C ATOM 774 OXT THR B 30 -11.079 -12.245 1.977 1.00 0.00 O1- ATOM 0 H THR B 30 -8.432 -12.371 0.010 1.00 0.00 H new ATOM 0 HA THR B 30 -10.767 -13.636 -0.936 1.00 0.00 H new ATOM 0 HB THR B 30 -10.223 -15.233 0.981 1.00 0.00 H new ATOM 0 HG1 THR B 30 -8.079 -14.906 1.877 1.00 0.00 H new ATOM 0 HG21 THR B 30 -8.159 -16.100 -0.132 1.00 0.00 H new ATOM 0 HG22 THR B 30 -9.394 -15.618 -1.319 1.00 0.00 H new ATOM 0 HG23 THR B 30 -8.000 -14.558 -1.006 1.00 0.00 H new TER 782 THR B 30