USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 382 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 1 GLY N :NH3+ 159:sc= 1.85 (180deg=-0.167) USER MOD Set 1.2: B 27 THR OG1 : rot 169:sc= 2 USER MOD Set 2.1: A 15 GLN :FLIP amide:sc= -0.8 F(o=-2.8!,f=-0.92) USER MOD Set 2.2: A 18 ASN :FLIP amide:sc= -0.117 X(o=-1.3,f=-0.92) USER MOD Set 3.1: A 12 SER OG : rot -112:sc= 3.2 USER MOD Set 3.2: A 14 TYR OH : rot 84:sc= 0.1 USER MOD Set 3.3: B 1 PHE N :NH3+ -164:sc= 0.943 (180deg=0) USER MOD Set 4.1: A 5 GLN : amide:sc= 0.388 K(o=1.9,f=-1.7) USER MOD Set 4.2: A 9 SER OG : rot -135:sc= 1.54 USER MOD Single : A 8 THR OG1 : rot 64:sc= 1.17 USER MOD Single : A 19 TYR OH : rot -63:sc= -3.33 USER MOD Single : A 21 ASN : amide:sc= -3.88 K(o=-3.9,f=-4.4!) USER MOD Single : B 3 ASN : amide:sc= -2.28 K(o=-2.3,f=-7.8!) USER MOD Single : B 4 GLN : amide:sc= -5.25! C(o=-5.3!,f=-15!) USER MOD Single : B 5 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-5!) USER MOD Single : B 10 HIS : no HE2:sc= -3.07! C(o=-3.1!,f=-5.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 80:sc= 2.55 USER MOD Single : B 29 LYS NZ :NH3+ -157:sc= 0.988 (180deg=0.453) USER MOD Single : B 30 THR OG1 : rot 120:sc= 0.999 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.562 -5.041 -3.718 1.00 2.16 N ATOM 2 CA GLY A 1 -0.149 -4.888 -4.218 1.00 2.64 C ATOM 3 C GLY A 1 0.835 -4.272 -3.213 1.00 2.46 C ATOM 4 O GLY A 1 1.562 -3.357 -3.551 1.00 3.58 O ATOM 0 H1 GLY A 1 -2.210 -5.118 -4.528 1.00 2.16 H new ATOM 0 H2 GLY A 1 -1.633 -5.899 -3.135 1.00 2.16 H new ATOM 0 H3 GLY A 1 -1.819 -4.212 -3.146 1.00 2.16 H new ATOM 0 HA2 GLY A 1 0.224 -5.869 -4.513 1.00 2.64 H new ATOM 0 HA3 GLY A 1 -0.163 -4.269 -5.115 1.00 2.64 H new ATOM 8 N ILE A 2 0.832 -4.781 -2.015 1.00 1.27 N ATOM 9 CA ILE A 2 1.754 -4.274 -0.926 1.00 1.31 C ATOM 10 C ILE A 2 2.538 -5.299 -0.139 1.00 1.06 C ATOM 11 O ILE A 2 3.750 -5.279 -0.113 1.00 1.42 O ATOM 12 CB ILE A 2 1.029 -3.441 0.194 1.00 1.34 C ATOM 13 CG1 ILE A 2 -0.501 -3.642 0.309 1.00 0.57 C ATOM 14 CG2 ILE A 2 1.490 -2.002 0.050 1.00 2.23 C ATOM 15 CD1 ILE A 2 -1.043 -2.827 1.545 1.00 0.44 C ATOM 0 H ILE A 2 0.221 -5.544 -1.725 1.00 1.27 H new ATOM 0 HA ILE A 2 2.425 -3.685 -1.551 1.00 1.31 H new ATOM 0 HB ILE A 2 1.327 -3.825 1.169 1.00 1.34 H new ATOM 0 HG12 ILE A 2 -0.993 -3.308 -0.605 1.00 0.57 H new ATOM 0 HG13 ILE A 2 -0.732 -4.701 0.427 1.00 0.57 H new ATOM 0 HG21 ILE A 2 1.009 -1.388 0.811 1.00 2.23 H new ATOM 0 HG22 ILE A 2 2.572 -1.952 0.174 1.00 2.23 H new ATOM 0 HG23 ILE A 2 1.221 -1.631 -0.939 1.00 2.23 H new ATOM 0 HD11 ILE A 2 -2.121 -2.967 1.629 1.00 0.44 H new ATOM 0 HD12 ILE A 2 -0.559 -3.182 2.455 1.00 0.44 H new ATOM 0 HD13 ILE A 2 -0.824 -1.768 1.407 1.00 0.44 H new ATOM 27 N VAL A 3 1.844 -6.185 0.506 1.00 0.62 N ATOM 28 CA VAL A 3 2.564 -7.215 1.314 1.00 0.66 C ATOM 29 C VAL A 3 3.692 -7.925 0.586 1.00 0.92 C ATOM 30 O VAL A 3 4.607 -8.444 1.190 1.00 2.27 O ATOM 31 CB VAL A 3 1.487 -8.227 1.869 1.00 0.76 C ATOM 32 CG1 VAL A 3 0.533 -7.466 2.808 1.00 1.07 C ATOM 33 CG2 VAL A 3 0.618 -8.801 0.741 1.00 0.48 C ATOM 0 H VAL A 3 0.826 -6.247 0.514 1.00 0.62 H new ATOM 0 HA VAL A 3 3.077 -6.704 2.129 1.00 0.66 H new ATOM 0 HB VAL A 3 2.020 -9.033 2.373 1.00 0.76 H new ATOM 0 HG11 VAL A 3 -0.217 -8.153 3.199 1.00 1.07 H new ATOM 0 HG12 VAL A 3 1.100 -7.039 3.635 1.00 1.07 H new ATOM 0 HG13 VAL A 3 0.040 -6.667 2.255 1.00 1.07 H new ATOM 0 HG21 VAL A 3 -0.112 -9.493 1.160 1.00 0.48 H new ATOM 0 HG22 VAL A 3 0.098 -7.989 0.233 1.00 0.48 H new ATOM 0 HG23 VAL A 3 1.250 -9.329 0.027 1.00 0.48 H new ATOM 43 N GLU A 4 3.575 -7.913 -0.697 1.00 0.41 N ATOM 44 CA GLU A 4 4.596 -8.543 -1.566 1.00 0.53 C ATOM 45 C GLU A 4 5.378 -7.413 -2.238 1.00 0.15 C ATOM 46 O GLU A 4 6.469 -7.079 -1.815 1.00 0.73 O ATOM 47 CB GLU A 4 3.864 -9.466 -2.622 1.00 1.16 C ATOM 48 CG GLU A 4 2.272 -9.285 -2.698 1.00 2.49 C ATOM 49 CD GLU A 4 1.733 -7.869 -2.846 1.00 3.01 C ATOM 50 OE1 GLU A 4 2.081 -7.235 -3.810 1.00 3.52 O ATOM 51 OE2 GLU A 4 0.977 -7.486 -1.974 1.00 3.32 O ATOM 0 H GLU A 4 2.797 -7.484 -1.198 1.00 0.41 H new ATOM 0 HA GLU A 4 5.288 -9.170 -1.004 1.00 0.53 H new ATOM 0 HB2 GLU A 4 4.284 -9.267 -3.608 1.00 1.16 H new ATOM 0 HB3 GLU A 4 4.085 -10.507 -2.386 1.00 1.16 H new ATOM 0 HG2 GLU A 4 1.906 -9.874 -3.539 1.00 2.49 H new ATOM 0 HG3 GLU A 4 1.841 -9.717 -1.795 1.00 2.49 H new ATOM 58 N GLN A 5 4.813 -6.838 -3.250 1.00 0.58 N ATOM 59 CA GLN A 5 5.481 -5.726 -3.982 1.00 0.43 C ATOM 60 C GLN A 5 6.085 -4.623 -3.064 1.00 0.52 C ATOM 61 O GLN A 5 6.916 -3.892 -3.548 1.00 0.56 O ATOM 62 CB GLN A 5 4.421 -5.171 -4.972 1.00 0.50 C ATOM 63 CG GLN A 5 5.131 -4.300 -6.098 1.00 2.25 C ATOM 64 CD GLN A 5 6.103 -5.085 -6.967 1.00 3.11 C ATOM 65 OE1 GLN A 5 7.192 -5.439 -6.588 1.00 3.92 O ATOM 66 NE2 GLN A 5 5.783 -5.401 -8.168 1.00 3.57 N ATOM 0 H GLN A 5 3.895 -7.094 -3.614 1.00 0.58 H new ATOM 0 HA GLN A 5 6.359 -6.103 -4.506 1.00 0.43 H new ATOM 0 HB2 GLN A 5 3.873 -5.994 -5.430 1.00 0.50 H new ATOM 0 HB3 GLN A 5 3.693 -4.563 -4.435 1.00 0.50 H new ATOM 0 HG2 GLN A 5 4.366 -3.856 -6.736 1.00 2.25 H new ATOM 0 HG3 GLN A 5 5.667 -3.478 -5.623 1.00 2.25 H new ATOM 0 HE21 GLN A 5 4.874 -5.128 -8.542 1.00 3.57 H new ATOM 0 HE22 GLN A 5 6.437 -5.925 -8.749 1.00 3.57 H new ATOM 75 N CYS A 6 5.709 -4.479 -1.812 1.00 0.78 N ATOM 76 CA CYS A 6 6.347 -3.385 -0.977 1.00 1.10 C ATOM 77 C CYS A 6 7.071 -3.971 0.228 1.00 1.34 C ATOM 78 O CYS A 6 8.170 -3.621 0.596 1.00 2.01 O ATOM 79 CB CYS A 6 5.281 -2.402 -0.441 1.00 1.26 C ATOM 80 SG CYS A 6 4.427 -1.303 -1.589 1.00 1.14 S ATOM 0 H CYS A 6 5.010 -5.049 -1.336 1.00 0.78 H new ATOM 0 HA CYS A 6 7.050 -2.864 -1.627 1.00 1.10 H new ATOM 0 HB2 CYS A 6 4.522 -2.992 0.072 1.00 1.26 H new ATOM 0 HB3 CYS A 6 5.762 -1.778 0.312 1.00 1.26 H new ATOM 86 N CYS A 7 6.404 -4.910 0.807 1.00 0.82 N ATOM 87 CA CYS A 7 6.927 -5.594 2.014 1.00 1.01 C ATOM 88 C CYS A 7 7.615 -6.952 1.693 1.00 1.34 C ATOM 89 O CYS A 7 7.670 -7.883 2.468 1.00 2.04 O ATOM 90 CB CYS A 7 5.636 -5.582 2.852 1.00 0.44 C ATOM 91 SG CYS A 7 5.555 -6.576 4.365 1.00 0.50 S ATOM 0 H CYS A 7 5.494 -5.245 0.490 1.00 0.82 H new ATOM 0 HA CYS A 7 7.765 -5.143 2.546 1.00 1.01 H new ATOM 0 HB2 CYS A 7 5.434 -4.547 3.128 1.00 0.44 H new ATOM 0 HB3 CYS A 7 4.821 -5.904 2.204 1.00 0.44 H new ATOM 97 N THR A 8 8.134 -6.950 0.492 1.00 0.98 N ATOM 98 CA THR A 8 8.896 -8.081 -0.185 1.00 1.24 C ATOM 99 C THR A 8 9.173 -7.686 -1.667 1.00 1.38 C ATOM 100 O THR A 8 8.972 -8.410 -2.617 1.00 2.57 O ATOM 101 CB THR A 8 8.021 -9.379 -0.032 1.00 1.18 C ATOM 102 OG1 THR A 8 8.584 -9.983 1.117 1.00 1.44 O ATOM 103 CG2 THR A 8 8.249 -10.523 -0.993 1.00 1.93 C ATOM 0 H THR A 8 8.057 -6.132 -0.113 1.00 0.98 H new ATOM 0 HA THR A 8 9.869 -8.270 0.268 1.00 1.24 H new ATOM 0 HB THR A 8 6.987 -9.043 -0.106 1.00 1.18 H new ATOM 0 HG1 THR A 8 8.448 -9.400 1.893 1.00 1.44 H new ATOM 0 HG21 THR A 8 7.568 -11.340 -0.754 1.00 1.93 H new ATOM 0 HG22 THR A 8 8.065 -10.184 -2.012 1.00 1.93 H new ATOM 0 HG23 THR A 8 9.278 -10.871 -0.906 1.00 1.93 H new ATOM 111 N SER A 9 9.671 -6.475 -1.785 1.00 0.61 N ATOM 112 CA SER A 9 10.061 -5.742 -3.073 1.00 0.44 C ATOM 113 C SER A 9 9.627 -4.252 -2.919 1.00 0.57 C ATOM 114 O SER A 9 9.443 -3.836 -1.791 1.00 1.38 O ATOM 115 CB SER A 9 9.344 -6.381 -4.306 1.00 0.29 C ATOM 116 OG SER A 9 9.735 -5.617 -5.446 1.00 0.87 O ATOM 0 H SER A 9 9.844 -5.899 -0.961 1.00 0.61 H new ATOM 0 HA SER A 9 11.136 -5.816 -3.236 1.00 0.44 H new ATOM 0 HB2 SER A 9 9.631 -7.426 -4.423 1.00 0.29 H new ATOM 0 HB3 SER A 9 8.262 -6.360 -4.178 1.00 0.29 H new ATOM 0 HG SER A 9 8.948 -5.426 -5.997 1.00 0.87 H new ATOM 122 N ILE A 10 9.484 -3.487 -3.964 1.00 0.31 N ATOM 123 CA ILE A 10 9.068 -2.044 -3.872 1.00 0.14 C ATOM 124 C ILE A 10 7.919 -1.647 -4.823 1.00 0.18 C ATOM 125 O ILE A 10 7.976 -1.683 -6.038 1.00 0.36 O ATOM 126 CB ILE A 10 10.315 -1.118 -4.135 1.00 0.07 C ATOM 127 CG1 ILE A 10 9.924 0.418 -4.121 1.00 1.83 C ATOM 128 CG2 ILE A 10 11.010 -1.485 -5.448 1.00 1.81 C ATOM 129 CD1 ILE A 10 9.512 1.000 -5.501 1.00 3.18 C ATOM 0 H ILE A 10 9.643 -3.809 -4.919 1.00 0.31 H new ATOM 0 HA ILE A 10 8.681 -1.908 -2.862 1.00 0.14 H new ATOM 0 HB ILE A 10 11.015 -1.288 -3.317 1.00 0.07 H new ATOM 0 HG12 ILE A 10 9.100 0.562 -3.422 1.00 1.83 H new ATOM 0 HG13 ILE A 10 10.770 0.990 -3.740 1.00 1.83 H new ATOM 0 HG21 ILE A 10 11.867 -0.829 -5.602 1.00 1.81 H new ATOM 0 HG22 ILE A 10 11.349 -2.520 -5.403 1.00 1.81 H new ATOM 0 HG23 ILE A 10 10.310 -1.368 -6.275 1.00 1.81 H new ATOM 0 HD11 ILE A 10 9.262 2.055 -5.391 1.00 3.18 H new ATOM 0 HD12 ILE A 10 10.340 0.894 -6.202 1.00 3.18 H new ATOM 0 HD13 ILE A 10 8.644 0.460 -5.879 1.00 3.18 H new ATOM 141 N CYS A 11 6.858 -1.258 -4.201 1.00 0.23 N ATOM 142 CA CYS A 11 5.627 -0.815 -4.883 1.00 0.30 C ATOM 143 C CYS A 11 5.469 0.638 -4.384 1.00 0.33 C ATOM 144 O CYS A 11 5.676 0.969 -3.237 1.00 0.86 O ATOM 145 CB CYS A 11 4.480 -1.754 -4.442 1.00 0.41 C ATOM 146 SG CYS A 11 3.295 -1.216 -3.193 1.00 0.71 S ATOM 0 H CYS A 11 6.792 -1.228 -3.184 1.00 0.23 H new ATOM 0 HA CYS A 11 5.637 -0.849 -5.972 1.00 0.30 H new ATOM 0 HB2 CYS A 11 3.912 -2.012 -5.336 1.00 0.41 H new ATOM 0 HB3 CYS A 11 4.938 -2.674 -4.078 1.00 0.41 H new ATOM 152 N SER A 12 5.105 1.459 -5.304 1.00 0.27 N ATOM 153 CA SER A 12 4.894 2.941 -5.053 1.00 0.14 C ATOM 154 C SER A 12 3.480 3.514 -5.074 1.00 0.41 C ATOM 155 O SER A 12 2.548 2.756 -4.932 1.00 0.94 O ATOM 156 CB SER A 12 5.889 3.581 -6.064 1.00 0.57 C ATOM 157 OG SER A 12 5.716 4.994 -6.161 1.00 1.19 O ATOM 0 H SER A 12 4.931 1.177 -6.269 1.00 0.27 H new ATOM 0 HA SER A 12 5.081 3.180 -4.006 1.00 0.14 H new ATOM 0 HB2 SER A 12 6.911 3.361 -5.756 1.00 0.57 H new ATOM 0 HB3 SER A 12 5.748 3.130 -7.046 1.00 0.57 H new ATOM 0 HG SER A 12 5.359 5.220 -7.045 1.00 1.19 H new ATOM 163 N LEU A 13 3.302 4.794 -5.235 1.00 0.67 N ATOM 164 CA LEU A 13 1.926 5.399 -5.249 1.00 0.84 C ATOM 165 C LEU A 13 1.034 4.571 -6.167 1.00 0.78 C ATOM 166 O LEU A 13 0.048 3.992 -5.760 1.00 0.74 O ATOM 167 CB LEU A 13 2.070 6.870 -5.724 1.00 1.09 C ATOM 168 CG LEU A 13 0.680 7.530 -5.874 1.00 1.48 C ATOM 169 CD1 LEU A 13 -0.068 7.520 -4.538 1.00 1.31 C ATOM 170 CD2 LEU A 13 0.888 8.986 -6.265 1.00 1.88 C ATOM 0 H LEU A 13 4.060 5.465 -5.360 1.00 0.67 H new ATOM 0 HA LEU A 13 1.462 5.397 -4.263 1.00 0.84 H new ATOM 0 HB2 LEU A 13 2.670 7.432 -5.009 1.00 1.09 H new ATOM 0 HB3 LEU A 13 2.598 6.900 -6.677 1.00 1.09 H new ATOM 0 HG LEU A 13 0.106 6.981 -6.621 1.00 1.48 H new ATOM 0 HD11 LEU A 13 -1.044 7.989 -4.664 1.00 1.31 H new ATOM 0 HD12 LEU A 13 -0.200 6.491 -4.203 1.00 1.31 H new ATOM 0 HD13 LEU A 13 0.507 8.073 -3.795 1.00 1.31 H new ATOM 0 HD21 LEU A 13 -0.080 9.474 -6.377 1.00 1.88 H new ATOM 0 HD22 LEU A 13 1.462 9.493 -5.489 1.00 1.88 H new ATOM 0 HD23 LEU A 13 1.431 9.035 -7.209 1.00 1.88 H new ATOM 182 N TYR A 14 1.488 4.532 -7.384 1.00 0.82 N ATOM 183 CA TYR A 14 0.752 3.762 -8.454 1.00 0.92 C ATOM 184 C TYR A 14 0.480 2.323 -7.996 1.00 0.75 C ATOM 185 O TYR A 14 -0.349 1.624 -8.543 1.00 1.00 O ATOM 186 CB TYR A 14 1.575 3.797 -9.803 1.00 1.02 C ATOM 187 CG TYR A 14 3.038 4.079 -9.560 1.00 0.80 C ATOM 188 CD1 TYR A 14 3.408 5.377 -9.303 1.00 1.01 C ATOM 189 CD2 TYR A 14 3.977 3.080 -9.565 1.00 1.47 C ATOM 190 CE1 TYR A 14 4.718 5.679 -9.045 1.00 1.16 C ATOM 191 CE2 TYR A 14 5.293 3.390 -9.307 1.00 1.25 C ATOM 192 CZ TYR A 14 5.657 4.690 -9.045 1.00 0.63 C ATOM 193 OH TYR A 14 6.953 5.022 -8.748 1.00 0.77 O ATOM 0 H TYR A 14 2.339 4.998 -7.698 1.00 0.82 H new ATOM 0 HA TYR A 14 -0.214 4.234 -8.633 1.00 0.92 H new ATOM 0 HB2 TYR A 14 1.470 2.842 -10.318 1.00 1.02 H new ATOM 0 HB3 TYR A 14 1.162 4.561 -10.461 1.00 1.02 H new ATOM 0 HD1 TYR A 14 2.664 6.160 -9.305 1.00 1.01 H new ATOM 0 HD2 TYR A 14 3.687 2.060 -9.769 1.00 1.47 H new ATOM 0 HE1 TYR A 14 5.008 6.699 -8.842 1.00 1.16 H new ATOM 0 HE2 TYR A 14 6.041 2.611 -9.310 1.00 1.25 H new ATOM 0 HH TYR A 14 7.073 5.033 -7.775 1.00 0.77 H new ATOM 203 N GLN A 15 1.187 1.873 -6.984 1.00 0.33 N ATOM 204 CA GLN A 15 0.922 0.482 -6.517 1.00 0.26 C ATOM 205 C GLN A 15 -0.046 0.481 -5.348 1.00 0.21 C ATOM 206 O GLN A 15 -0.901 -0.370 -5.226 1.00 0.48 O ATOM 207 CB GLN A 15 2.266 -0.174 -6.146 1.00 0.52 C ATOM 208 CG GLN A 15 3.190 -0.197 -7.418 1.00 0.80 C ATOM 209 CD GLN A 15 2.617 -0.946 -8.616 1.00 1.00 C ATOM 210 OE1 GLN A 15 1.535 -1.635 -8.554 1.00 2.09 O flip ATOM 211 NE2 GLN A 15 3.187 -0.912 -9.675 1.00 1.20 N flip ATOM 0 H GLN A 15 1.909 2.389 -6.480 1.00 0.33 H new ATOM 0 HA GLN A 15 0.452 -0.096 -7.313 1.00 0.26 H new ATOM 0 HB2 GLN A 15 2.747 0.381 -5.341 1.00 0.52 H new ATOM 0 HB3 GLN A 15 2.102 -1.188 -5.781 1.00 0.52 H new ATOM 0 HG2 GLN A 15 3.398 0.831 -7.716 1.00 0.80 H new ATOM 0 HG3 GLN A 15 4.144 -0.650 -7.148 1.00 0.80 H new ATOM 0 HE21 GLN A 15 4.050 -0.378 -9.773 1.00 1.20 H new ATOM 0 HE22 GLN A 15 2.807 -1.418 -10.475 1.00 1.20 H new ATOM 220 N LEU A 16 0.107 1.438 -4.506 1.00 0.23 N ATOM 221 CA LEU A 16 -0.792 1.528 -3.347 1.00 0.30 C ATOM 222 C LEU A 16 -2.187 1.881 -3.869 1.00 0.48 C ATOM 223 O LEU A 16 -3.151 1.368 -3.353 1.00 0.53 O ATOM 224 CB LEU A 16 -0.232 2.612 -2.302 1.00 0.22 C ATOM 225 CG LEU A 16 1.259 2.327 -1.784 1.00 0.54 C ATOM 226 CD1 LEU A 16 1.391 2.515 -0.251 1.00 0.88 C ATOM 227 CD2 LEU A 16 1.793 0.922 -2.032 1.00 1.29 C ATOM 0 H LEU A 16 0.818 2.167 -4.568 1.00 0.23 H new ATOM 0 HA LEU A 16 -0.847 0.581 -2.810 1.00 0.30 H new ATOM 0 HB2 LEU A 16 -0.259 3.596 -2.769 1.00 0.22 H new ATOM 0 HB3 LEU A 16 -0.901 2.649 -1.442 1.00 0.22 H new ATOM 0 HG LEU A 16 1.831 3.049 -2.367 1.00 0.54 H new ATOM 0 HD11 LEU A 16 2.418 2.311 0.053 1.00 0.88 H new ATOM 0 HD12 LEU A 16 1.131 3.540 0.014 1.00 0.88 H new ATOM 0 HD13 LEU A 16 0.718 1.826 0.259 1.00 0.88 H new ATOM 0 HD21 LEU A 16 2.807 0.844 -1.641 1.00 1.29 H new ATOM 0 HD22 LEU A 16 1.154 0.196 -1.530 1.00 1.29 H new ATOM 0 HD23 LEU A 16 1.800 0.719 -3.103 1.00 1.29 H new ATOM 239 N GLU A 17 -2.309 2.703 -4.869 1.00 0.60 N ATOM 240 CA GLU A 17 -3.695 3.032 -5.368 1.00 0.68 C ATOM 241 C GLU A 17 -4.310 1.738 -5.951 1.00 0.76 C ATOM 242 O GLU A 17 -5.446 1.385 -5.696 1.00 0.83 O ATOM 243 CB GLU A 17 -3.553 4.173 -6.408 1.00 0.68 C ATOM 244 CG GLU A 17 -2.661 3.775 -7.617 1.00 1.44 C ATOM 245 CD GLU A 17 -2.355 4.992 -8.486 1.00 1.84 C ATOM 246 OE1 GLU A 17 -1.739 5.898 -7.950 1.00 1.92 O ATOM 247 OE2 GLU A 17 -2.746 4.928 -9.632 1.00 2.58 O ATOM 0 H GLU A 17 -1.539 3.158 -5.360 1.00 0.60 H new ATOM 0 HA GLU A 17 -4.366 3.381 -4.583 1.00 0.68 H new ATOM 0 HB2 GLU A 17 -4.542 4.455 -6.769 1.00 0.68 H new ATOM 0 HB3 GLU A 17 -3.128 5.051 -5.922 1.00 0.68 H new ATOM 0 HG2 GLU A 17 -1.730 3.334 -7.259 1.00 1.44 H new ATOM 0 HG3 GLU A 17 -3.166 3.014 -8.213 1.00 1.44 H new ATOM 254 N ASN A 18 -3.515 1.048 -6.724 1.00 0.78 N ATOM 255 CA ASN A 18 -3.918 -0.252 -7.377 1.00 0.83 C ATOM 256 C ASN A 18 -4.762 -1.155 -6.411 1.00 0.82 C ATOM 257 O ASN A 18 -5.685 -1.815 -6.850 1.00 0.90 O ATOM 258 CB ASN A 18 -2.577 -0.904 -7.835 1.00 0.72 C ATOM 259 CG ASN A 18 -2.707 -2.243 -8.525 1.00 0.82 C ATOM 260 OD1 ASN A 18 -3.836 -2.825 -8.708 1.00 0.98 O flip ATOM 261 ND2 ASN A 18 -1.731 -2.824 -8.932 1.00 1.03 N flip ATOM 0 H ASN A 18 -2.562 1.338 -6.943 1.00 0.78 H new ATOM 0 HA ASN A 18 -4.582 -0.103 -8.228 1.00 0.83 H new ATOM 0 HB2 ASN A 18 -2.070 -0.215 -8.510 1.00 0.72 H new ATOM 0 HB3 ASN A 18 -1.935 -1.025 -6.962 1.00 0.72 H new ATOM 0 HD21 ASN A 18 -0.806 -2.411 -8.815 1.00 1.03 H new ATOM 0 HD22 ASN A 18 -1.831 -3.728 -9.393 1.00 1.03 H new ATOM 268 N TYR A 19 -4.416 -1.158 -5.148 1.00 0.79 N ATOM 269 CA TYR A 19 -5.158 -1.983 -4.116 1.00 0.83 C ATOM 270 C TYR A 19 -5.964 -1.052 -3.139 1.00 0.79 C ATOM 271 O TYR A 19 -6.949 -1.417 -2.526 1.00 0.76 O ATOM 272 CB TYR A 19 -4.078 -2.863 -3.390 1.00 0.85 C ATOM 273 CG TYR A 19 -3.179 -2.111 -2.462 1.00 0.78 C ATOM 274 CD1 TYR A 19 -3.650 -1.536 -1.308 1.00 2.33 C ATOM 275 CD2 TYR A 19 -1.862 -1.999 -2.794 1.00 1.25 C ATOM 276 CE1 TYR A 19 -2.789 -0.842 -0.496 1.00 3.69 C ATOM 277 CE2 TYR A 19 -1.018 -1.312 -1.982 1.00 2.41 C ATOM 278 CZ TYR A 19 -1.475 -0.726 -0.832 1.00 3.62 C ATOM 279 OH TYR A 19 -0.640 0.010 -0.034 1.00 5.06 O ATOM 0 H TYR A 19 -3.638 -0.617 -4.772 1.00 0.79 H new ATOM 0 HA TYR A 19 -5.907 -2.633 -4.570 1.00 0.83 H new ATOM 0 HB2 TYR A 19 -4.586 -3.646 -2.827 1.00 0.85 H new ATOM 0 HB3 TYR A 19 -3.466 -3.359 -4.144 1.00 0.85 H new ATOM 0 HD1 TYR A 19 -4.692 -1.629 -1.041 1.00 2.33 H new ATOM 0 HD2 TYR A 19 -1.491 -2.455 -3.700 1.00 1.25 H new ATOM 0 HE1 TYR A 19 -3.155 -0.386 0.412 1.00 3.69 H new ATOM 0 HE2 TYR A 19 0.026 -1.227 -2.246 1.00 2.41 H new ATOM 0 HH TYR A 19 -0.933 0.945 -0.029 1.00 5.06 H new ATOM 289 N CYS A 20 -5.504 0.153 -3.002 1.00 0.77 N ATOM 290 CA CYS A 20 -6.116 1.219 -2.139 1.00 0.73 C ATOM 291 C CYS A 20 -6.632 2.249 -3.187 1.00 1.22 C ATOM 292 O CYS A 20 -6.135 3.343 -3.341 1.00 1.80 O ATOM 293 CB CYS A 20 -4.987 1.748 -1.216 1.00 0.56 C ATOM 294 SG CYS A 20 -5.458 2.563 0.329 1.00 0.84 S ATOM 0 H CYS A 20 -4.666 0.472 -3.487 1.00 0.77 H new ATOM 0 HA CYS A 20 -6.930 0.923 -1.478 1.00 0.73 H new ATOM 0 HB2 CYS A 20 -4.340 0.907 -0.965 1.00 0.56 H new ATOM 0 HB3 CYS A 20 -4.386 2.451 -1.794 1.00 0.56 H new ATOM 300 N ASN A 21 -7.651 1.815 -3.876 1.00 1.21 N ATOM 301 CA ASN A 21 -8.340 2.598 -4.960 1.00 1.57 C ATOM 302 C ASN A 21 -8.077 4.132 -5.114 1.00 2.74 C ATOM 303 O ASN A 21 -8.399 4.680 -6.154 1.00 3.97 O ATOM 304 CB ASN A 21 -9.848 2.293 -4.758 1.00 0.71 C ATOM 305 CG ASN A 21 -10.156 2.385 -3.289 1.00 1.50 C ATOM 306 OD1 ASN A 21 -10.112 1.433 -2.543 1.00 1.38 O ATOM 307 ND2 ASN A 21 -10.465 3.520 -2.818 1.00 3.24 N ATOM 0 H ASN A 21 -8.062 0.894 -3.725 1.00 1.21 H new ATOM 0 HA ASN A 21 -7.906 2.267 -5.904 1.00 1.57 H new ATOM 0 HB2 ASN A 21 -10.457 3.002 -5.319 1.00 0.71 H new ATOM 0 HB3 ASN A 21 -10.088 1.299 -5.135 1.00 0.71 H new ATOM 0 HD21 ASN A 21 -10.672 3.621 -1.824 1.00 3.24 H new ATOM 0 HD22 ASN A 21 -10.507 4.333 -3.433 1.00 3.24 H new TER 314 ASN A 21 ATOM 315 N PHE B 1 7.281 7.294 -5.426 1.00 1.16 N ATOM 316 CA PHE B 1 7.116 7.905 -4.068 1.00 0.49 C ATOM 317 C PHE B 1 7.817 7.091 -2.930 1.00 0.84 C ATOM 318 O PHE B 1 8.401 6.042 -3.138 1.00 0.71 O ATOM 319 CB PHE B 1 5.572 8.037 -3.885 1.00 1.14 C ATOM 320 CG PHE B 1 5.223 8.765 -2.582 1.00 1.92 C ATOM 321 CD1 PHE B 1 5.102 10.136 -2.555 1.00 2.02 C ATOM 322 CD2 PHE B 1 5.035 8.057 -1.419 1.00 3.10 C ATOM 323 CE1 PHE B 1 4.797 10.790 -1.379 1.00 2.91 C ATOM 324 CE2 PHE B 1 4.731 8.701 -0.240 1.00 4.03 C ATOM 325 CZ PHE B 1 4.612 10.072 -0.219 1.00 3.83 C ATOM 0 H1 PHE B 1 7.040 7.996 -6.154 1.00 1.16 H new ATOM 0 H2 PHE B 1 8.267 6.989 -5.552 1.00 1.16 H new ATOM 0 H3 PHE B 1 6.650 6.472 -5.516 1.00 1.16 H new ATOM 0 HA PHE B 1 7.611 8.873 -3.997 1.00 0.49 H new ATOM 0 HB2 PHE B 1 5.149 8.579 -4.731 1.00 1.14 H new ATOM 0 HB3 PHE B 1 5.118 7.046 -3.882 1.00 1.14 H new ATOM 0 HD1 PHE B 1 5.247 10.704 -3.462 1.00 2.02 H new ATOM 0 HD2 PHE B 1 5.127 6.981 -1.430 1.00 3.10 H new ATOM 0 HE1 PHE B 1 4.703 11.866 -1.368 1.00 2.91 H new ATOM 0 HE2 PHE B 1 4.586 8.131 0.666 1.00 4.03 H new ATOM 0 HZ PHE B 1 4.375 10.582 0.703 1.00 3.83 H new ATOM 335 N VAL B 2 7.762 7.572 -1.719 1.00 1.99 N ATOM 336 CA VAL B 2 8.408 6.853 -0.592 1.00 2.61 C ATOM 337 C VAL B 2 7.532 5.762 0.061 1.00 3.05 C ATOM 338 O VAL B 2 6.811 5.891 1.031 1.00 4.15 O ATOM 339 CB VAL B 2 8.874 7.918 0.415 1.00 3.88 C ATOM 340 CG1 VAL B 2 7.751 8.850 0.897 1.00 4.94 C ATOM 341 CG2 VAL B 2 9.520 7.266 1.654 1.00 4.37 C ATOM 0 H VAL B 2 7.292 8.440 -1.463 1.00 1.99 H new ATOM 0 HA VAL B 2 9.254 6.284 -0.977 1.00 2.61 H new ATOM 0 HB VAL B 2 9.600 8.519 -0.131 1.00 3.88 H new ATOM 0 HG11 VAL B 2 8.157 9.573 1.604 1.00 4.94 H new ATOM 0 HG12 VAL B 2 7.324 9.377 0.044 1.00 4.94 H new ATOM 0 HG13 VAL B 2 6.974 8.262 1.385 1.00 4.94 H new ATOM 0 HG21 VAL B 2 9.840 8.043 2.349 1.00 4.37 H new ATOM 0 HG22 VAL B 2 8.794 6.617 2.144 1.00 4.37 H new ATOM 0 HG23 VAL B 2 10.384 6.676 1.346 1.00 4.37 H new ATOM 351 N ASN B 3 7.656 4.659 -0.602 1.00 2.30 N ATOM 352 CA ASN B 3 6.947 3.372 -0.254 1.00 2.96 C ATOM 353 C ASN B 3 7.854 2.141 -0.052 1.00 2.36 C ATOM 354 O ASN B 3 7.556 1.243 0.711 1.00 3.32 O ATOM 355 CB ASN B 3 5.909 3.120 -1.375 1.00 3.59 C ATOM 356 CG ASN B 3 4.785 4.136 -1.383 1.00 4.18 C ATOM 357 OD1 ASN B 3 3.984 4.202 -2.283 1.00 4.59 O ATOM 358 ND2 ASN B 3 4.625 4.978 -0.428 1.00 4.57 N ATOM 0 H ASN B 3 8.254 4.577 -1.424 1.00 2.30 H new ATOM 0 HA ASN B 3 6.486 3.501 0.725 1.00 2.96 H new ATOM 0 HB2 ASN B 3 6.414 3.138 -2.341 1.00 3.59 H new ATOM 0 HB3 ASN B 3 5.488 2.122 -1.254 1.00 3.59 H new ATOM 0 HD21 ASN B 3 3.856 5.648 -0.462 1.00 4.57 H new ATOM 0 HD22 ASN B 3 5.267 4.978 0.365 1.00 4.57 H new ATOM 365 N GLN B 4 8.935 2.195 -0.763 1.00 0.83 N ATOM 366 CA GLN B 4 10.006 1.141 -0.787 1.00 0.50 C ATOM 367 C GLN B 4 9.700 -0.135 0.014 1.00 0.72 C ATOM 368 O GLN B 4 9.141 -1.060 -0.538 1.00 1.34 O ATOM 369 CB GLN B 4 11.335 1.827 -0.291 1.00 0.91 C ATOM 370 CG GLN B 4 11.913 2.853 -1.357 1.00 1.42 C ATOM 371 CD GLN B 4 10.909 3.940 -1.692 1.00 1.04 C ATOM 372 OE1 GLN B 4 10.278 4.504 -0.837 1.00 1.40 O ATOM 373 NE2 GLN B 4 10.677 4.308 -2.897 1.00 1.49 N ATOM 0 H GLN B 4 9.142 2.983 -1.377 1.00 0.83 H new ATOM 0 HA GLN B 4 10.088 0.773 -1.810 1.00 0.50 H new ATOM 0 HB2 GLN B 4 11.145 2.349 0.647 1.00 0.91 H new ATOM 0 HB3 GLN B 4 12.082 1.061 -0.084 1.00 0.91 H new ATOM 0 HG2 GLN B 4 12.824 3.307 -0.968 1.00 1.42 H new ATOM 0 HG3 GLN B 4 12.186 2.318 -2.266 1.00 1.42 H new ATOM 0 HE21 GLN B 4 11.178 3.870 -3.670 1.00 1.49 H new ATOM 0 HE22 GLN B 4 9.991 5.039 -3.084 1.00 1.49 H new ATOM 382 N HIS B 5 10.061 -0.140 1.263 1.00 0.36 N ATOM 383 CA HIS B 5 9.797 -1.354 2.098 1.00 0.52 C ATOM 384 C HIS B 5 8.921 -1.203 3.365 1.00 0.45 C ATOM 385 O HIS B 5 9.276 -1.593 4.462 1.00 0.81 O ATOM 386 CB HIS B 5 11.218 -1.918 2.389 1.00 0.76 C ATOM 387 CG HIS B 5 11.911 -2.100 1.031 1.00 0.64 C ATOM 388 ND1 HIS B 5 11.328 -2.503 -0.050 1.00 0.26 N ATOM 389 CD2 HIS B 5 13.218 -1.889 0.647 1.00 1.11 C ATOM 390 CE1 HIS B 5 12.184 -2.541 -1.025 1.00 0.41 C ATOM 391 NE2 HIS B 5 13.374 -2.166 -0.633 1.00 0.91 N ATOM 0 H HIS B 5 10.523 0.632 1.744 1.00 0.36 H new ATOM 0 HA HIS B 5 9.148 -2.031 1.543 1.00 0.52 H new ATOM 0 HB2 HIS B 5 11.783 -1.234 3.022 1.00 0.76 H new ATOM 0 HB3 HIS B 5 11.155 -2.867 2.921 1.00 0.76 H new ATOM 0 HD1 HIS B 5 10.342 -2.754 -0.126 1.00 0.26 H new ATOM 0 HD2 HIS B 5 14.004 -1.545 1.303 1.00 1.11 H new ATOM 0 HE1 HIS B 5 11.944 -2.844 -2.033 1.00 0.41 H new ATOM 399 N LEU B 6 7.771 -0.626 3.171 1.00 0.22 N ATOM 400 CA LEU B 6 6.813 -0.427 4.314 1.00 0.08 C ATOM 401 C LEU B 6 5.951 -1.722 4.437 1.00 0.14 C ATOM 402 O LEU B 6 5.635 -2.333 3.435 1.00 0.51 O ATOM 403 CB LEU B 6 6.006 0.844 3.955 1.00 0.09 C ATOM 404 CG LEU B 6 6.915 2.077 3.936 1.00 1.29 C ATOM 405 CD1 LEU B 6 6.062 3.271 3.511 1.00 1.10 C ATOM 406 CD2 LEU B 6 7.395 2.393 5.357 1.00 2.98 C ATOM 0 H LEU B 6 7.443 -0.279 2.270 1.00 0.22 H new ATOM 0 HA LEU B 6 7.279 -0.277 5.288 1.00 0.08 H new ATOM 0 HB2 LEU B 6 5.535 0.718 2.980 1.00 0.09 H new ATOM 0 HB3 LEU B 6 5.205 0.988 4.680 1.00 0.09 H new ATOM 0 HG LEU B 6 7.759 1.893 3.271 1.00 1.29 H new ATOM 0 HD11 LEU B 6 6.679 4.169 3.487 1.00 1.10 H new ATOM 0 HD12 LEU B 6 5.648 3.088 2.519 1.00 1.10 H new ATOM 0 HD13 LEU B 6 5.249 3.409 4.223 1.00 1.10 H new ATOM 0 HD21 LEU B 6 8.041 3.271 5.336 1.00 2.98 H new ATOM 0 HD22 LEU B 6 6.534 2.591 5.996 1.00 2.98 H new ATOM 0 HD23 LEU B 6 7.951 1.542 5.751 1.00 2.98 H new ATOM 418 N CYS B 7 5.577 -2.112 5.631 1.00 0.27 N ATOM 419 CA CYS B 7 4.753 -3.376 5.811 1.00 0.30 C ATOM 420 C CYS B 7 3.424 -3.382 6.630 1.00 0.42 C ATOM 421 O CYS B 7 2.402 -3.788 6.118 1.00 1.36 O ATOM 422 CB CYS B 7 5.740 -4.414 6.383 1.00 0.31 C ATOM 423 SG CYS B 7 5.184 -6.138 6.409 1.00 0.44 S ATOM 0 H CYS B 7 5.800 -1.619 6.495 1.00 0.27 H new ATOM 0 HA CYS B 7 4.333 -3.573 4.825 1.00 0.30 H new ATOM 0 HB2 CYS B 7 6.662 -4.363 5.803 1.00 0.31 H new ATOM 0 HB3 CYS B 7 5.988 -4.121 7.403 1.00 0.31 H new ATOM 429 N GLY B 8 3.433 -2.958 7.867 1.00 0.76 N ATOM 430 CA GLY B 8 2.145 -2.954 8.689 1.00 0.77 C ATOM 431 C GLY B 8 1.713 -1.526 8.976 1.00 0.86 C ATOM 432 O GLY B 8 1.306 -0.824 8.074 1.00 1.01 O ATOM 0 H GLY B 8 4.259 -2.614 8.356 1.00 0.76 H new ATOM 0 HA2 GLY B 8 1.358 -3.479 8.148 1.00 0.77 H new ATOM 0 HA3 GLY B 8 2.300 -3.490 9.625 1.00 0.77 H new ATOM 436 N ASP B 9 1.798 -1.125 10.206 1.00 0.85 N ATOM 437 CA ASP B 9 1.426 0.265 10.641 1.00 0.91 C ATOM 438 C ASP B 9 2.198 1.220 9.680 1.00 0.94 C ATOM 439 O ASP B 9 1.683 2.136 9.059 1.00 1.20 O ATOM 440 CB ASP B 9 1.837 0.262 12.146 1.00 0.93 C ATOM 441 CG ASP B 9 3.225 -0.317 12.299 1.00 1.09 C ATOM 442 OD1 ASP B 9 4.141 0.463 12.207 1.00 2.25 O ATOM 443 OD2 ASP B 9 3.268 -1.519 12.472 1.00 1.10 O ATOM 0 H ASP B 9 2.123 -1.721 10.967 1.00 0.85 H new ATOM 0 HA ASP B 9 0.387 0.589 10.580 1.00 0.91 H new ATOM 0 HB2 ASP B 9 1.812 1.278 12.541 1.00 0.93 H new ATOM 0 HB3 ASP B 9 1.123 -0.323 12.726 1.00 0.93 H new ATOM 448 N HIS B 10 3.446 0.899 9.601 1.00 0.85 N ATOM 449 CA HIS B 10 4.416 1.626 8.752 1.00 1.15 C ATOM 450 C HIS B 10 4.290 1.055 7.305 1.00 1.56 C ATOM 451 O HIS B 10 5.096 0.322 6.756 1.00 2.98 O ATOM 452 CB HIS B 10 5.728 1.382 9.459 1.00 1.57 C ATOM 453 CG HIS B 10 6.202 -0.070 9.342 1.00 2.84 C ATOM 454 ND1 HIS B 10 6.767 -0.537 8.289 1.00 3.56 N ATOM 455 CD2 HIS B 10 6.163 -1.140 10.205 1.00 4.33 C ATOM 456 CE1 HIS B 10 7.068 -1.789 8.451 1.00 5.19 C ATOM 457 NE2 HIS B 10 6.704 -2.203 9.638 1.00 5.67 N ATOM 0 H HIS B 10 3.856 0.121 10.118 1.00 0.85 H new ATOM 0 HA HIS B 10 4.276 2.700 8.631 1.00 1.15 H new ATOM 0 HB2 HIS B 10 6.489 2.043 9.043 1.00 1.57 H new ATOM 0 HB3 HIS B 10 5.622 1.641 10.512 1.00 1.57 H new ATOM 0 HD1 HIS B 10 6.954 0.001 7.443 1.00 3.56 H new ATOM 0 HD2 HIS B 10 5.750 -1.115 11.202 1.00 4.33 H new ATOM 0 HE1 HIS B 10 7.553 -2.405 7.708 1.00 5.19 H new ATOM 465 N LEU B 11 3.183 1.468 6.770 1.00 1.23 N ATOM 466 CA LEU B 11 2.670 1.155 5.398 1.00 1.25 C ATOM 467 C LEU B 11 1.214 1.626 5.349 1.00 1.23 C ATOM 468 O LEU B 11 0.868 2.446 4.523 1.00 1.37 O ATOM 469 CB LEU B 11 2.734 -0.368 5.119 1.00 1.14 C ATOM 470 CG LEU B 11 2.088 -0.656 3.753 1.00 1.19 C ATOM 471 CD1 LEU B 11 2.887 0.014 2.629 1.00 1.47 C ATOM 472 CD2 LEU B 11 2.131 -2.141 3.525 1.00 1.00 C ATOM 0 H LEU B 11 2.544 2.075 7.283 1.00 1.23 H new ATOM 0 HA LEU B 11 3.278 1.655 4.644 1.00 1.25 H new ATOM 0 HB2 LEU B 11 3.769 -0.708 5.125 1.00 1.14 H new ATOM 0 HB3 LEU B 11 2.214 -0.917 5.904 1.00 1.14 H new ATOM 0 HG LEU B 11 1.067 -0.273 3.750 1.00 1.19 H new ATOM 0 HD11 LEU B 11 2.416 -0.200 1.670 1.00 1.47 H new ATOM 0 HD12 LEU B 11 2.908 1.092 2.790 1.00 1.47 H new ATOM 0 HD13 LEU B 11 3.906 -0.372 2.627 1.00 1.47 H new ATOM 0 HD21 LEU B 11 1.678 -2.374 2.561 1.00 1.00 H new ATOM 0 HD22 LEU B 11 3.167 -2.480 3.531 1.00 1.00 H new ATOM 0 HD23 LEU B 11 1.579 -2.647 4.317 1.00 1.00 H new ATOM 484 N VAL B 12 0.357 1.115 6.201 1.00 1.08 N ATOM 485 CA VAL B 12 -1.092 1.573 6.191 1.00 1.06 C ATOM 486 C VAL B 12 -1.099 3.111 6.136 1.00 1.10 C ATOM 487 O VAL B 12 -1.915 3.721 5.471 1.00 1.07 O ATOM 488 CB VAL B 12 -1.804 1.060 7.448 1.00 1.09 C ATOM 489 CG1 VAL B 12 -1.000 1.398 8.680 1.00 1.14 C ATOM 490 CG2 VAL B 12 -3.131 1.807 7.588 1.00 1.14 C ATOM 0 H VAL B 12 0.583 0.408 6.900 1.00 1.08 H new ATOM 0 HA VAL B 12 -1.622 1.175 5.326 1.00 1.06 H new ATOM 0 HB VAL B 12 -1.937 -0.018 7.358 1.00 1.09 H new ATOM 0 HG11 VAL B 12 -1.517 1.028 9.565 1.00 1.14 H new ATOM 0 HG12 VAL B 12 -0.017 0.931 8.612 1.00 1.14 H new ATOM 0 HG13 VAL B 12 -0.884 2.479 8.753 1.00 1.14 H new ATOM 0 HG21 VAL B 12 -3.654 1.456 8.478 1.00 1.14 H new ATOM 0 HG22 VAL B 12 -2.939 2.876 7.678 1.00 1.14 H new ATOM 0 HG23 VAL B 12 -3.747 1.622 6.708 1.00 1.14 H new ATOM 500 N GLU B 13 -0.181 3.676 6.873 1.00 1.17 N ATOM 501 CA GLU B 13 0.005 5.165 6.946 1.00 1.30 C ATOM 502 C GLU B 13 -0.157 5.844 5.543 1.00 1.19 C ATOM 503 O GLU B 13 -0.530 6.996 5.418 1.00 1.37 O ATOM 504 CB GLU B 13 1.413 5.375 7.540 1.00 1.45 C ATOM 505 CG GLU B 13 2.501 4.960 6.476 1.00 3.14 C ATOM 506 CD GLU B 13 3.900 4.850 7.066 1.00 4.33 C ATOM 507 OE1 GLU B 13 4.270 5.731 7.814 1.00 4.19 O ATOM 508 OE2 GLU B 13 4.517 3.865 6.711 1.00 5.54 O ATOM 0 H GLU B 13 0.475 3.150 7.451 1.00 1.17 H new ATOM 0 HA GLU B 13 -0.758 5.634 7.568 1.00 1.30 H new ATOM 0 HB2 GLU B 13 1.547 6.419 7.825 1.00 1.45 H new ATOM 0 HB3 GLU B 13 1.529 4.780 8.446 1.00 1.45 H new ATOM 0 HG2 GLU B 13 2.223 4.003 6.035 1.00 3.14 H new ATOM 0 HG3 GLU B 13 2.510 5.693 5.669 1.00 3.14 H new ATOM 515 N ALA B 14 0.112 5.083 4.510 1.00 0.99 N ATOM 516 CA ALA B 14 0.021 5.559 3.114 1.00 0.96 C ATOM 517 C ALA B 14 -1.359 5.150 2.602 1.00 0.64 C ATOM 518 O ALA B 14 -2.058 5.930 1.991 1.00 0.58 O ATOM 519 CB ALA B 14 1.216 4.896 2.385 1.00 1.13 C ATOM 0 H ALA B 14 0.403 4.109 4.594 1.00 0.99 H new ATOM 0 HA ALA B 14 0.095 6.636 2.967 1.00 0.96 H new ATOM 0 HB1 ALA B 14 1.218 5.201 1.339 1.00 1.13 H new ATOM 0 HB2 ALA B 14 2.148 5.208 2.856 1.00 1.13 H new ATOM 0 HB3 ALA B 14 1.124 3.812 2.447 1.00 1.13 H new ATOM 525 N LEU B 15 -1.727 3.928 2.842 1.00 0.53 N ATOM 526 CA LEU B 15 -3.062 3.431 2.409 1.00 0.30 C ATOM 527 C LEU B 15 -4.159 4.477 2.766 1.00 0.25 C ATOM 528 O LEU B 15 -4.989 4.840 1.961 1.00 0.14 O ATOM 529 CB LEU B 15 -3.257 2.121 3.124 1.00 0.74 C ATOM 530 CG LEU B 15 -2.363 1.062 2.496 1.00 0.69 C ATOM 531 CD1 LEU B 15 -0.876 1.116 2.748 1.00 2.69 C ATOM 532 CD2 LEU B 15 -2.885 -0.247 3.025 1.00 1.39 C ATOM 0 H LEU B 15 -1.152 3.239 3.327 1.00 0.53 H new ATOM 0 HA LEU B 15 -3.130 3.285 1.331 1.00 0.30 H new ATOM 0 HB2 LEU B 15 -3.018 2.233 4.182 1.00 0.74 H new ATOM 0 HB3 LEU B 15 -4.301 1.813 3.063 1.00 0.74 H new ATOM 0 HG LEU B 15 -2.422 1.221 1.419 1.00 0.69 H new ATOM 0 HD11 LEU B 15 -0.389 0.291 2.229 1.00 2.69 H new ATOM 0 HD12 LEU B 15 -0.479 2.062 2.380 1.00 2.69 H new ATOM 0 HD13 LEU B 15 -0.685 1.034 3.818 1.00 2.69 H new ATOM 0 HD21 LEU B 15 -2.292 -1.066 2.618 1.00 1.39 H new ATOM 0 HD22 LEU B 15 -2.815 -0.254 4.113 1.00 1.39 H new ATOM 0 HD23 LEU B 15 -3.926 -0.370 2.728 1.00 1.39 H new ATOM 544 N TYR B 16 -4.078 4.911 3.992 1.00 0.43 N ATOM 545 CA TYR B 16 -5.016 5.930 4.588 1.00 0.47 C ATOM 546 C TYR B 16 -5.015 7.261 3.768 1.00 0.39 C ATOM 547 O TYR B 16 -5.989 7.983 3.698 1.00 0.47 O ATOM 548 CB TYR B 16 -4.537 6.119 6.054 1.00 0.67 C ATOM 549 CG TYR B 16 -5.615 6.809 6.904 1.00 1.07 C ATOM 550 CD1 TYR B 16 -5.962 8.128 6.698 1.00 2.16 C ATOM 551 CD2 TYR B 16 -6.258 6.102 7.899 1.00 1.09 C ATOM 552 CE1 TYR B 16 -6.940 8.725 7.476 1.00 2.82 C ATOM 553 CE2 TYR B 16 -7.233 6.707 8.670 1.00 1.71 C ATOM 554 CZ TYR B 16 -7.573 8.014 8.462 1.00 2.49 C ATOM 555 OH TYR B 16 -8.541 8.598 9.243 1.00 3.23 O ATOM 0 H TYR B 16 -3.365 4.588 4.646 1.00 0.43 H new ATOM 0 HA TYR B 16 -6.054 5.599 4.562 1.00 0.47 H new ATOM 0 HB2 TYR B 16 -4.293 5.149 6.488 1.00 0.67 H new ATOM 0 HB3 TYR B 16 -3.623 6.713 6.067 1.00 0.67 H new ATOM 0 HD1 TYR B 16 -5.468 8.699 5.925 1.00 2.16 H new ATOM 0 HD2 TYR B 16 -5.998 5.069 8.077 1.00 1.09 H new ATOM 0 HE1 TYR B 16 -7.206 9.758 7.305 1.00 2.82 H new ATOM 0 HE2 TYR B 16 -7.731 6.141 9.444 1.00 1.71 H new ATOM 0 HH TYR B 16 -8.880 7.943 9.888 1.00 3.23 H new ATOM 565 N LEU B 17 -3.889 7.523 3.174 1.00 0.50 N ATOM 566 CA LEU B 17 -3.673 8.752 2.332 1.00 0.66 C ATOM 567 C LEU B 17 -4.163 8.526 0.879 1.00 0.67 C ATOM 568 O LEU B 17 -4.822 9.369 0.306 1.00 0.75 O ATOM 569 CB LEU B 17 -2.145 9.079 2.383 1.00 0.93 C ATOM 570 CG LEU B 17 -1.858 10.317 3.245 1.00 0.68 C ATOM 571 CD1 LEU B 17 -2.262 10.046 4.694 1.00 1.30 C ATOM 572 CD2 LEU B 17 -0.349 10.547 3.235 1.00 1.06 C ATOM 0 H LEU B 17 -3.071 6.917 3.234 1.00 0.50 H new ATOM 0 HA LEU B 17 -4.251 9.592 2.717 1.00 0.66 H new ATOM 0 HB2 LEU B 17 -1.603 8.223 2.784 1.00 0.93 H new ATOM 0 HB3 LEU B 17 -1.775 9.246 1.372 1.00 0.93 H new ATOM 0 HG LEU B 17 -2.410 11.172 2.855 1.00 0.68 H new ATOM 0 HD11 LEU B 17 -2.056 10.928 5.300 1.00 1.30 H new ATOM 0 HD12 LEU B 17 -3.327 9.816 4.738 1.00 1.30 H new ATOM 0 HD13 LEU B 17 -1.692 9.200 5.079 1.00 1.30 H new ATOM 0 HD21 LEU B 17 -0.110 11.422 3.840 1.00 1.06 H new ATOM 0 HD22 LEU B 17 0.155 9.673 3.647 1.00 1.06 H new ATOM 0 HD23 LEU B 17 -0.013 10.711 2.211 1.00 1.06 H new ATOM 584 N VAL B 18 -3.826 7.399 0.320 1.00 0.68 N ATOM 585 CA VAL B 18 -4.264 7.087 -1.091 1.00 0.87 C ATOM 586 C VAL B 18 -5.787 6.698 -1.186 1.00 0.91 C ATOM 587 O VAL B 18 -6.454 7.206 -2.062 1.00 1.20 O ATOM 588 CB VAL B 18 -3.312 5.965 -1.622 1.00 0.79 C ATOM 589 CG1 VAL B 18 -3.530 4.679 -0.894 1.00 1.37 C ATOM 590 CG2 VAL B 18 -3.595 5.704 -3.108 1.00 2.39 C ATOM 0 H VAL B 18 -3.267 6.674 0.769 1.00 0.68 H new ATOM 0 HA VAL B 18 -4.184 7.975 -1.718 1.00 0.87 H new ATOM 0 HB VAL B 18 -2.289 6.307 -1.468 1.00 0.79 H new ATOM 0 HG11 VAL B 18 -2.854 3.920 -1.286 1.00 1.37 H new ATOM 0 HG12 VAL B 18 -3.335 4.825 0.168 1.00 1.37 H new ATOM 0 HG13 VAL B 18 -4.561 4.353 -1.032 1.00 1.37 H new ATOM 0 HG21 VAL B 18 -2.929 4.922 -3.473 1.00 2.39 H new ATOM 0 HG22 VAL B 18 -4.630 5.386 -3.231 1.00 2.39 H new ATOM 0 HG23 VAL B 18 -3.426 6.619 -3.677 1.00 2.39 H new ATOM 600 N CYS B 19 -6.314 5.843 -0.331 1.00 0.74 N ATOM 601 CA CYS B 19 -7.781 5.458 -0.395 1.00 0.94 C ATOM 602 C CYS B 19 -8.617 5.756 0.893 1.00 1.67 C ATOM 603 O CYS B 19 -9.046 4.855 1.600 1.00 2.35 O ATOM 604 CB CYS B 19 -7.880 3.968 -0.693 1.00 1.20 C ATOM 605 SG CYS B 19 -7.415 2.816 0.619 1.00 1.35 S ATOM 0 H CYS B 19 -5.790 5.388 0.417 1.00 0.74 H new ATOM 0 HA CYS B 19 -8.210 6.083 -1.178 1.00 0.94 H new ATOM 0 HB2 CYS B 19 -8.909 3.751 -0.980 1.00 1.20 H new ATOM 0 HB3 CYS B 19 -7.255 3.757 -1.561 1.00 1.20 H new ATOM 611 N GLY B 20 -8.852 7.006 1.184 1.00 1.94 N ATOM 612 CA GLY B 20 -9.661 7.376 2.420 1.00 2.84 C ATOM 613 C GLY B 20 -11.101 7.756 2.075 1.00 2.50 C ATOM 614 O GLY B 20 -11.695 8.647 2.644 1.00 3.03 O ATOM 0 H GLY B 20 -8.527 7.799 0.631 1.00 1.94 H new ATOM 0 HA2 GLY B 20 -9.665 6.536 3.114 1.00 2.84 H new ATOM 0 HA3 GLY B 20 -9.180 8.210 2.931 1.00 2.84 H new ATOM 618 N GLU B 21 -11.589 7.020 1.130 1.00 1.89 N ATOM 619 CA GLU B 21 -12.978 7.146 0.565 1.00 1.65 C ATOM 620 C GLU B 21 -13.824 5.857 0.667 1.00 1.75 C ATOM 621 O GLU B 21 -14.951 5.815 1.115 1.00 2.16 O ATOM 622 CB GLU B 21 -12.866 7.555 -0.948 1.00 1.15 C ATOM 623 CG GLU B 21 -11.375 7.630 -1.485 1.00 0.59 C ATOM 624 CD GLU B 21 -10.772 6.276 -1.817 1.00 1.00 C ATOM 625 OE1 GLU B 21 -10.745 5.424 -0.950 1.00 1.78 O ATOM 626 OE2 GLU B 21 -10.358 6.143 -2.942 1.00 1.56 O ATOM 0 H GLU B 21 -11.049 6.277 0.686 1.00 1.89 H new ATOM 0 HA GLU B 21 -13.490 7.900 1.163 1.00 1.65 H new ATOM 0 HB2 GLU B 21 -13.423 6.837 -1.550 1.00 1.15 H new ATOM 0 HB3 GLU B 21 -13.341 8.526 -1.088 1.00 1.15 H new ATOM 0 HG2 GLU B 21 -11.351 8.256 -2.377 1.00 0.59 H new ATOM 0 HG3 GLU B 21 -10.753 8.120 -0.735 1.00 0.59 H new ATOM 633 N ARG B 22 -13.176 4.830 0.217 1.00 1.49 N ATOM 634 CA ARG B 22 -13.677 3.450 0.147 1.00 1.70 C ATOM 635 C ARG B 22 -13.155 2.414 1.154 1.00 1.24 C ATOM 636 O ARG B 22 -13.885 1.577 1.652 1.00 1.92 O ATOM 637 CB ARG B 22 -13.413 3.038 -1.326 1.00 2.24 C ATOM 638 CG ARG B 22 -13.964 1.622 -1.571 1.00 3.57 C ATOM 639 CD ARG B 22 -12.772 0.713 -1.506 1.00 4.15 C ATOM 640 NE ARG B 22 -13.291 -0.658 -1.166 1.00 5.23 N ATOM 641 CZ ARG B 22 -12.826 -1.268 -0.165 1.00 5.29 C ATOM 642 NH1 ARG B 22 -13.183 -0.903 0.971 1.00 5.02 N ATOM 643 NH2 ARG B 22 -12.025 -2.201 -0.363 1.00 5.89 N ATOM 0 H ARG B 22 -12.223 4.913 -0.138 1.00 1.49 H new ATOM 0 HA ARG B 22 -14.724 3.451 0.450 1.00 1.70 H new ATOM 0 HB2 ARG B 22 -13.889 3.747 -2.004 1.00 2.24 H new ATOM 0 HB3 ARG B 22 -12.344 3.065 -1.536 1.00 2.24 H new ATOM 0 HG2 ARG B 22 -14.705 1.353 -0.818 1.00 3.57 H new ATOM 0 HG3 ARG B 22 -14.457 1.555 -2.541 1.00 3.57 H new ATOM 0 HD2 ARG B 22 -12.242 0.701 -2.459 1.00 4.15 H new ATOM 0 HD3 ARG B 22 -12.064 1.057 -0.752 1.00 4.15 H new ATOM 0 HE ARG B 22 -14.014 -1.091 -1.741 1.00 5.23 H new ATOM 0 HH11 ARG B 22 -13.837 -0.127 1.075 1.00 5.02 H new ATOM 0 HH12 ARG B 22 -12.821 -1.380 1.797 1.00 5.02 H new ATOM 0 HH21 ARG B 22 -11.762 -2.453 -1.315 1.00 5.89 H new ATOM 0 HH22 ARG B 22 -11.632 -2.713 0.427 1.00 5.89 H new ATOM 657 N GLY B 23 -11.890 2.482 1.403 1.00 0.76 N ATOM 658 CA GLY B 23 -11.228 1.521 2.383 1.00 1.37 C ATOM 659 C GLY B 23 -10.582 0.239 1.822 1.00 0.66 C ATOM 660 O GLY B 23 -11.012 -0.844 2.158 1.00 0.89 O ATOM 0 H GLY B 23 -11.257 3.160 0.978 1.00 0.76 H new ATOM 0 HA2 GLY B 23 -10.458 2.073 2.922 1.00 1.37 H new ATOM 0 HA3 GLY B 23 -11.978 1.223 3.115 1.00 1.37 H new ATOM 664 N PHE B 24 -9.595 0.427 0.998 1.00 0.67 N ATOM 665 CA PHE B 24 -8.775 -0.657 0.304 1.00 1.08 C ATOM 666 C PHE B 24 -9.097 -2.202 0.271 1.00 0.65 C ATOM 667 O PHE B 24 -9.913 -2.773 0.965 1.00 0.46 O ATOM 668 CB PHE B 24 -7.333 -0.491 0.866 1.00 2.28 C ATOM 669 CG PHE B 24 -7.417 -0.354 2.401 1.00 1.56 C ATOM 670 CD1 PHE B 24 -8.020 -1.323 3.177 1.00 1.52 C ATOM 671 CD2 PHE B 24 -6.898 0.757 3.028 1.00 1.98 C ATOM 672 CE1 PHE B 24 -8.103 -1.184 4.545 1.00 1.79 C ATOM 673 CE2 PHE B 24 -6.977 0.903 4.397 1.00 1.33 C ATOM 674 CZ PHE B 24 -7.582 -0.070 5.159 1.00 1.06 C ATOM 0 H PHE B 24 -9.284 1.365 0.745 1.00 0.67 H new ATOM 0 HA PHE B 24 -9.018 -0.445 -0.737 1.00 1.08 H new ATOM 0 HB2 PHE B 24 -6.720 -1.351 0.596 1.00 2.28 H new ATOM 0 HB3 PHE B 24 -6.857 0.389 0.433 1.00 2.28 H new ATOM 0 HD1 PHE B 24 -8.433 -2.203 2.705 1.00 1.52 H new ATOM 0 HD2 PHE B 24 -6.422 1.526 2.438 1.00 1.98 H new ATOM 0 HE1 PHE B 24 -8.579 -1.952 5.137 1.00 1.79 H new ATOM 0 HE2 PHE B 24 -6.564 1.781 4.871 1.00 1.33 H new ATOM 0 HZ PHE B 24 -7.647 0.041 6.231 1.00 1.06 H new ATOM 684 N PHE B 25 -8.392 -2.850 -0.609 1.00 0.82 N ATOM 685 CA PHE B 25 -8.491 -4.335 -0.829 1.00 0.85 C ATOM 686 C PHE B 25 -7.029 -4.842 -0.620 1.00 0.90 C ATOM 687 O PHE B 25 -6.105 -4.141 -0.987 1.00 1.60 O ATOM 688 CB PHE B 25 -8.971 -4.616 -2.279 1.00 1.11 C ATOM 689 CG PHE B 25 -10.226 -3.811 -2.662 1.00 0.47 C ATOM 690 CD1 PHE B 25 -10.113 -2.481 -2.998 1.00 0.97 C ATOM 691 CD2 PHE B 25 -11.474 -4.397 -2.696 1.00 1.68 C ATOM 692 CE1 PHE B 25 -11.217 -1.743 -3.364 1.00 1.41 C ATOM 693 CE2 PHE B 25 -12.588 -3.665 -3.062 1.00 1.77 C ATOM 694 CZ PHE B 25 -12.460 -2.335 -3.398 1.00 1.24 C ATOM 0 H PHE B 25 -7.714 -2.394 -1.220 1.00 0.82 H new ATOM 0 HA PHE B 25 -9.199 -4.827 -0.162 1.00 0.85 H new ATOM 0 HB2 PHE B 25 -8.167 -4.378 -2.975 1.00 1.11 H new ATOM 0 HB3 PHE B 25 -9.181 -5.680 -2.387 1.00 1.11 H new ATOM 0 HD1 PHE B 25 -9.142 -2.008 -2.974 1.00 0.97 H new ATOM 0 HD2 PHE B 25 -11.582 -5.439 -2.434 1.00 1.68 H new ATOM 0 HE1 PHE B 25 -11.108 -0.701 -3.624 1.00 1.41 H new ATOM 0 HE2 PHE B 25 -13.560 -4.136 -3.085 1.00 1.77 H new ATOM 0 HZ PHE B 25 -13.328 -1.761 -3.686 1.00 1.24 H new ATOM 704 N TYR B 26 -6.812 -6.005 -0.073 1.00 1.46 N ATOM 705 CA TYR B 26 -5.403 -6.512 0.148 1.00 1.43 C ATOM 706 C TYR B 26 -5.059 -7.865 -0.539 1.00 1.97 C ATOM 707 O TYR B 26 -5.613 -8.893 -0.202 1.00 2.10 O ATOM 708 CB TYR B 26 -5.203 -6.604 1.689 1.00 1.57 C ATOM 709 CG TYR B 26 -5.179 -5.241 2.402 1.00 0.43 C ATOM 710 CD1 TYR B 26 -4.874 -4.059 1.757 1.00 1.78 C ATOM 711 CD2 TYR B 26 -5.466 -5.193 3.751 1.00 0.73 C ATOM 712 CE1 TYR B 26 -4.859 -2.869 2.446 1.00 2.72 C ATOM 713 CE2 TYR B 26 -5.445 -3.990 4.433 1.00 1.77 C ATOM 714 CZ TYR B 26 -5.143 -2.827 3.782 1.00 2.65 C ATOM 715 OH TYR B 26 -5.120 -1.636 4.462 1.00 3.95 O ATOM 0 H TYR B 26 -7.547 -6.640 0.237 1.00 1.46 H new ATOM 0 HA TYR B 26 -4.717 -5.811 -0.327 1.00 1.43 H new ATOM 0 HB2 TYR B 26 -6.004 -7.210 2.113 1.00 1.57 H new ATOM 0 HB3 TYR B 26 -4.267 -7.125 1.893 1.00 1.57 H new ATOM 0 HD1 TYR B 26 -4.645 -4.069 0.702 1.00 1.78 H new ATOM 0 HD2 TYR B 26 -5.709 -6.103 4.279 1.00 0.73 H new ATOM 0 HE1 TYR B 26 -4.619 -1.955 1.924 1.00 2.72 H new ATOM 0 HE2 TYR B 26 -5.669 -3.970 5.489 1.00 1.77 H new ATOM 0 HH TYR B 26 -5.953 -1.148 4.295 1.00 3.95 H new ATOM 725 N THR B 27 -4.151 -7.762 -1.467 1.00 2.46 N ATOM 726 CA THR B 27 -3.573 -8.865 -2.336 1.00 3.30 C ATOM 727 C THR B 27 -3.895 -10.350 -1.960 1.00 2.40 C ATOM 728 O THR B 27 -5.049 -10.725 -1.954 1.00 2.02 O ATOM 729 CB THR B 27 -2.025 -8.615 -2.372 1.00 4.74 C ATOM 730 OG1 THR B 27 -1.820 -7.262 -2.005 1.00 4.94 O ATOM 731 CG2 THR B 27 -1.539 -8.477 -3.805 1.00 5.90 C ATOM 0 H THR B 27 -3.734 -6.858 -1.689 1.00 2.46 H new ATOM 0 HA THR B 27 -4.065 -8.788 -3.306 1.00 3.30 H new ATOM 0 HB THR B 27 -1.559 -9.405 -1.783 1.00 4.74 H new ATOM 0 HG1 THR B 27 -0.865 -7.107 -1.848 1.00 4.94 H new ATOM 0 HG21 THR B 27 -0.463 -8.304 -3.809 1.00 5.90 H new ATOM 0 HG22 THR B 27 -1.762 -9.392 -4.354 1.00 5.90 H new ATOM 0 HG23 THR B 27 -2.043 -7.636 -4.281 1.00 5.90 H new ATOM 739 N PRO B 28 -2.912 -11.180 -1.652 1.00 2.69 N ATOM 740 CA PRO B 28 -3.300 -12.461 -0.954 1.00 2.22 C ATOM 741 C PRO B 28 -3.683 -12.334 0.546 1.00 1.63 C ATOM 742 O PRO B 28 -3.109 -12.972 1.414 1.00 2.56 O ATOM 743 CB PRO B 28 -2.089 -13.367 -1.215 1.00 3.24 C ATOM 744 CG PRO B 28 -1.817 -13.055 -2.683 1.00 4.38 C ATOM 745 CD PRO B 28 -1.900 -11.524 -2.721 1.00 4.20 C ATOM 0 HA PRO B 28 -4.237 -12.859 -1.344 1.00 2.22 H new ATOM 0 HB2 PRO B 28 -1.242 -13.120 -0.575 1.00 3.24 H new ATOM 0 HB3 PRO B 28 -2.317 -14.420 -1.051 1.00 3.24 H new ATOM 0 HG2 PRO B 28 -0.838 -13.416 -2.999 1.00 4.38 H new ATOM 0 HG3 PRO B 28 -2.555 -13.517 -3.339 1.00 4.38 H new ATOM 0 HD2 PRO B 28 -0.932 -11.068 -2.514 1.00 4.20 H new ATOM 0 HD3 PRO B 28 -2.218 -11.167 -3.700 1.00 4.20 H new ATOM 753 N LYS B 29 -4.645 -11.488 0.799 1.00 1.09 N ATOM 754 CA LYS B 29 -5.159 -11.238 2.196 1.00 2.54 C ATOM 755 C LYS B 29 -6.697 -11.296 2.250 1.00 3.59 C ATOM 756 O LYS B 29 -7.306 -11.925 3.088 1.00 4.68 O ATOM 757 CB LYS B 29 -4.643 -9.840 2.676 1.00 3.03 C ATOM 758 CG LYS B 29 -3.098 -9.736 2.586 1.00 3.04 C ATOM 759 CD LYS B 29 -2.463 -10.764 3.578 1.00 3.91 C ATOM 760 CE LYS B 29 -1.279 -11.479 2.927 1.00 4.54 C ATOM 761 NZ LYS B 29 -1.411 -12.920 3.310 1.00 5.73 N ATOM 0 H LYS B 29 -5.116 -10.939 0.080 1.00 1.09 H new ATOM 0 HA LYS B 29 -4.787 -12.020 2.858 1.00 2.54 H new ATOM 0 HB2 LYS B 29 -5.096 -9.057 2.068 1.00 3.03 H new ATOM 0 HB3 LYS B 29 -4.960 -9.669 3.705 1.00 3.03 H new ATOM 0 HG2 LYS B 29 -2.765 -9.939 1.568 1.00 3.04 H new ATOM 0 HG3 LYS B 29 -2.773 -8.725 2.832 1.00 3.04 H new ATOM 0 HD2 LYS B 29 -2.133 -10.250 4.481 1.00 3.91 H new ATOM 0 HD3 LYS B 29 -3.213 -11.494 3.883 1.00 3.91 H new ATOM 0 HE2 LYS B 29 -1.298 -11.359 1.844 1.00 4.54 H new ATOM 0 HE3 LYS B 29 -0.333 -11.067 3.277 1.00 4.54 H new ATOM 0 HZ1 LYS B 29 -0.482 -13.382 3.247 1.00 5.73 H new ATOM 0 HZ2 LYS B 29 -1.767 -12.989 4.285 1.00 5.73 H new ATOM 0 HZ3 LYS B 29 -2.076 -13.391 2.664 1.00 5.73 H new ATOM 775 N THR B 30 -7.243 -10.599 1.312 1.00 3.87 N ATOM 776 CA THR B 30 -8.744 -10.476 1.125 1.00 5.54 C ATOM 777 C THR B 30 -9.264 -10.986 -0.228 1.00 5.83 C ATOM 778 O THR B 30 -10.453 -10.988 -0.485 1.00 6.93 O ATOM 779 CB THR B 30 -9.189 -8.998 1.260 1.00 6.56 C ATOM 780 OG1 THR B 30 -8.376 -8.226 0.391 1.00 6.27 O ATOM 781 CG2 THR B 30 -8.764 -8.400 2.577 1.00 7.03 C ATOM 0 H THR B 30 -6.703 -10.076 0.623 1.00 3.87 H new ATOM 0 HA THR B 30 -9.168 -11.107 1.906 1.00 5.54 H new ATOM 0 HB THR B 30 -10.267 -8.986 1.096 1.00 6.56 H new ATOM 0 HG1 THR B 30 -8.941 -7.772 -0.269 1.00 6.27 H new ATOM 0 HG21 THR B 30 -9.096 -7.363 2.630 1.00 7.03 H new ATOM 0 HG22 THR B 30 -9.210 -8.966 3.395 1.00 7.03 H new ATOM 0 HG23 THR B 30 -7.678 -8.438 2.660 1.00 7.03 H new TER 789 THR B 30