USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=14 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+ -155:sc= -3.11! (180deg=-2.74!) USER MOD Set 1.2: A 5 GLN : amide:sc= -2.71! C(o=-6.6!,f=-20!) USER MOD Set 1.3: A 18 ASN : amide:sc= 0.622 K(o=-6.6,f=-15) USER MOD Set 1.4: B 29 LYS NZ :NH3+ 146:sc= -1.42! (180deg=-2.96!) USER MOD Set 2.1: A 12 SER OG : rot 108:sc= 0.34 USER MOD Set 2.2: A 14 TYR OH : rot 80:sc= 1.23 USER MOD Set 2.3: B 1 PHE N :NH3+ -177:sc= 0.55! (180deg=-0.521!) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.345 USER MOD Single : A 9 SER OG : rot 180:sc= 0.143 USER MOD Single : A 15 GLN : amide:sc= 0.458 K(o=0.46,f=-0.22) USER MOD Single : A 19 TYR OH : rot 156:sc= -1.51! USER MOD Single : A 21 ASN : amide:sc= -1.44 K(o=-1.4,f=-5.8!) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.14 F(o=-2,f=-0.14) USER MOD Single : B 4 GLN : amide:sc= -5.29! C(o=-5.3!,f=-11!) USER MOD Single : B 5 HIS : no HE2:sc= -10.3! C(o=-10!,f=-22!) USER MOD Single : B 10 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-13!) USER MOD Single : B 16 TYR OH : rot -171:sc= 0.807 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.446 USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.186 -5.603 -3.029 1.00 1.40 N ATOM 2 CA GLY A 1 -1.346 -6.693 -2.398 1.00 0.53 C ATOM 3 C GLY A 1 -0.917 -6.454 -0.954 1.00 1.30 C ATOM 4 O GLY A 1 -1.021 -7.321 -0.112 1.00 2.45 O ATOM 0 H1 GLY A 1 -2.761 -6.008 -3.796 1.00 1.40 H new ATOM 0 H2 GLY A 1 -2.811 -5.187 -2.310 1.00 1.40 H new ATOM 0 H3 GLY A 1 -1.564 -4.865 -3.416 1.00 1.40 H new ATOM 0 HA2 GLY A 1 -1.907 -7.627 -2.440 1.00 0.53 H new ATOM 0 HA3 GLY A 1 -0.451 -6.831 -3.004 1.00 0.53 H new ATOM 8 N ILE A 2 -0.443 -5.257 -0.760 1.00 0.90 N ATOM 9 CA ILE A 2 0.074 -4.672 0.542 1.00 1.78 C ATOM 10 C ILE A 2 1.250 -5.355 1.224 1.00 1.91 C ATOM 11 O ILE A 2 2.097 -4.645 1.733 1.00 2.67 O ATOM 12 CB ILE A 2 -1.152 -4.527 1.574 1.00 2.33 C ATOM 13 CG1 ILE A 2 -0.741 -3.531 2.698 1.00 2.54 C ATOM 14 CG2 ILE A 2 -1.545 -5.830 2.290 1.00 3.94 C ATOM 15 CD1 ILE A 2 -1.951 -3.184 3.612 1.00 2.36 C ATOM 0 H ILE A 2 -0.384 -4.585 -1.525 1.00 0.90 H new ATOM 0 HA ILE A 2 0.498 -3.714 0.243 1.00 1.78 H new ATOM 0 HB ILE A 2 -2.000 -4.199 0.973 1.00 2.33 H new ATOM 0 HG12 ILE A 2 0.059 -3.965 3.298 1.00 2.54 H new ATOM 0 HG13 ILE A 2 -0.345 -2.619 2.252 1.00 2.54 H new ATOM 0 HG21 ILE A 2 -2.379 -5.637 2.965 1.00 3.94 H new ATOM 0 HG22 ILE A 2 -1.841 -6.576 1.552 1.00 3.94 H new ATOM 0 HG23 ILE A 2 -0.694 -6.202 2.861 1.00 3.94 H new ATOM 0 HD11 ILE A 2 -1.633 -2.487 4.387 1.00 2.36 H new ATOM 0 HD12 ILE A 2 -2.739 -2.727 3.014 1.00 2.36 H new ATOM 0 HD13 ILE A 2 -2.329 -4.095 4.076 1.00 2.36 H new ATOM 27 N VAL A 3 1.331 -6.648 1.251 1.00 1.28 N ATOM 28 CA VAL A 3 2.519 -7.232 1.938 1.00 1.25 C ATOM 29 C VAL A 3 3.729 -7.337 1.007 1.00 1.05 C ATOM 30 O VAL A 3 4.533 -6.428 1.008 1.00 1.11 O ATOM 31 CB VAL A 3 2.098 -8.638 2.526 1.00 1.54 C ATOM 32 CG1 VAL A 3 1.323 -8.381 3.830 1.00 1.98 C ATOM 33 CG2 VAL A 3 1.093 -9.385 1.616 1.00 1.42 C ATOM 0 H VAL A 3 0.663 -7.306 0.849 1.00 1.28 H new ATOM 0 HA VAL A 3 2.835 -6.574 2.748 1.00 1.25 H new ATOM 0 HB VAL A 3 3.008 -9.227 2.641 1.00 1.54 H new ATOM 0 HG11 VAL A 3 1.016 -9.332 4.264 1.00 1.98 H new ATOM 0 HG12 VAL A 3 1.963 -7.850 4.535 1.00 1.98 H new ATOM 0 HG13 VAL A 3 0.440 -7.778 3.616 1.00 1.98 H new ATOM 0 HG21 VAL A 3 0.837 -10.344 2.067 1.00 1.42 H new ATOM 0 HG22 VAL A 3 0.190 -8.785 1.502 1.00 1.42 H new ATOM 0 HG23 VAL A 3 1.543 -9.552 0.637 1.00 1.42 H new ATOM 43 N GLU A 4 3.876 -8.363 0.232 1.00 0.86 N ATOM 44 CA GLU A 4 5.063 -8.464 -0.675 1.00 0.68 C ATOM 45 C GLU A 4 5.473 -7.139 -1.377 1.00 0.94 C ATOM 46 O GLU A 4 6.493 -6.533 -1.110 1.00 1.59 O ATOM 47 CB GLU A 4 4.744 -9.597 -1.726 1.00 0.41 C ATOM 48 CG GLU A 4 3.183 -9.850 -1.929 1.00 1.37 C ATOM 49 CD GLU A 4 2.367 -8.618 -2.296 1.00 1.91 C ATOM 50 OE1 GLU A 4 2.501 -8.204 -3.427 1.00 2.50 O ATOM 51 OE2 GLU A 4 1.660 -8.141 -1.434 1.00 2.36 O ATOM 0 H GLU A 4 3.226 -9.147 0.180 1.00 0.86 H new ATOM 0 HA GLU A 4 5.934 -8.704 -0.065 1.00 0.68 H new ATOM 0 HB2 GLU A 4 5.189 -9.329 -2.684 1.00 0.41 H new ATOM 0 HB3 GLU A 4 5.216 -10.525 -1.404 1.00 0.41 H new ATOM 0 HG2 GLU A 4 3.052 -10.599 -2.710 1.00 1.37 H new ATOM 0 HG3 GLU A 4 2.778 -10.274 -1.010 1.00 1.37 H new ATOM 58 N GLN A 5 4.664 -6.701 -2.277 1.00 0.64 N ATOM 59 CA GLN A 5 4.905 -5.444 -3.045 1.00 0.77 C ATOM 60 C GLN A 5 5.297 -4.175 -2.218 1.00 0.77 C ATOM 61 O GLN A 5 6.027 -3.343 -2.720 1.00 0.81 O ATOM 62 CB GLN A 5 3.606 -5.291 -3.874 1.00 0.90 C ATOM 63 CG GLN A 5 2.362 -5.032 -2.939 1.00 2.41 C ATOM 64 CD GLN A 5 1.068 -5.147 -3.722 1.00 3.08 C ATOM 65 OE1 GLN A 5 0.141 -4.382 -3.581 1.00 4.29 O ATOM 66 NE2 GLN A 5 0.922 -6.097 -4.569 1.00 2.54 N ATOM 0 H GLN A 5 3.800 -7.179 -2.532 1.00 0.64 H new ATOM 0 HA GLN A 5 5.805 -5.525 -3.655 1.00 0.77 H new ATOM 0 HB2 GLN A 5 3.715 -4.465 -4.577 1.00 0.90 H new ATOM 0 HB3 GLN A 5 3.440 -6.192 -4.464 1.00 0.90 H new ATOM 0 HG2 GLN A 5 2.362 -5.750 -2.119 1.00 2.41 H new ATOM 0 HG3 GLN A 5 2.436 -4.040 -2.494 1.00 2.41 H new ATOM 0 HE21 GLN A 5 1.677 -6.766 -4.721 1.00 2.54 H new ATOM 0 HE22 GLN A 5 0.051 -6.185 -5.092 1.00 2.54 H new ATOM 75 N CYS A 6 4.839 -4.045 -0.997 1.00 0.86 N ATOM 76 CA CYS A 6 5.186 -2.826 -0.165 1.00 0.91 C ATOM 77 C CYS A 6 6.131 -3.064 1.024 1.00 0.76 C ATOM 78 O CYS A 6 6.892 -2.203 1.423 1.00 0.68 O ATOM 79 CB CYS A 6 3.823 -2.283 0.247 1.00 1.18 C ATOM 80 SG CYS A 6 2.750 -1.807 -1.126 1.00 1.31 S ATOM 0 H CYS A 6 4.239 -4.725 -0.531 1.00 0.86 H new ATOM 0 HA CYS A 6 5.781 -2.121 -0.745 1.00 0.91 H new ATOM 0 HB2 CYS A 6 3.312 -3.038 0.844 1.00 1.18 H new ATOM 0 HB3 CYS A 6 3.972 -1.416 0.890 1.00 1.18 H new ATOM 86 N CYS A 7 6.073 -4.236 1.556 1.00 0.82 N ATOM 87 CA CYS A 7 6.927 -4.591 2.717 1.00 0.81 C ATOM 88 C CYS A 7 7.996 -5.678 2.356 1.00 0.68 C ATOM 89 O CYS A 7 8.605 -6.308 3.197 1.00 0.86 O ATOM 90 CB CYS A 7 5.863 -4.978 3.738 1.00 1.11 C ATOM 91 SG CYS A 7 6.383 -5.721 5.308 1.00 1.29 S ATOM 0 H CYS A 7 5.459 -4.984 1.233 1.00 0.82 H new ATOM 0 HA CYS A 7 7.581 -3.806 3.097 1.00 0.81 H new ATOM 0 HB2 CYS A 7 5.289 -4.081 3.972 1.00 1.11 H new ATOM 0 HB3 CYS A 7 5.180 -5.676 3.254 1.00 1.11 H new ATOM 97 N THR A 8 8.190 -5.882 1.079 1.00 0.49 N ATOM 98 CA THR A 8 9.199 -6.895 0.542 1.00 0.35 C ATOM 99 C THR A 8 9.910 -6.406 -0.744 1.00 0.49 C ATOM 100 O THR A 8 11.112 -6.463 -0.885 1.00 1.02 O ATOM 101 CB THR A 8 8.506 -8.233 0.205 1.00 0.09 C ATOM 102 OG1 THR A 8 7.807 -8.624 1.371 1.00 0.61 O ATOM 103 CG2 THR A 8 9.469 -9.382 0.147 1.00 0.45 C ATOM 0 H THR A 8 7.683 -5.381 0.349 1.00 0.49 H new ATOM 0 HA THR A 8 9.937 -7.023 1.333 1.00 0.35 H new ATOM 0 HB THR A 8 7.955 -8.071 -0.722 1.00 0.09 H new ATOM 0 HG1 THR A 8 7.480 -9.542 1.264 1.00 0.61 H new ATOM 0 HG21 THR A 8 8.929 -10.298 -0.093 1.00 0.45 H new ATOM 0 HG22 THR A 8 10.218 -9.190 -0.621 1.00 0.45 H new ATOM 0 HG23 THR A 8 9.961 -9.494 1.113 1.00 0.45 H new ATOM 111 N SER A 9 9.108 -5.944 -1.663 1.00 0.23 N ATOM 112 CA SER A 9 9.548 -5.403 -3.011 1.00 0.23 C ATOM 113 C SER A 9 9.100 -3.921 -3.165 1.00 0.31 C ATOM 114 O SER A 9 8.903 -3.283 -2.153 1.00 1.05 O ATOM 115 CB SER A 9 8.918 -6.290 -4.102 1.00 0.21 C ATOM 116 OG SER A 9 9.499 -5.817 -5.319 1.00 0.62 O ATOM 0 H SER A 9 8.096 -5.913 -1.536 1.00 0.23 H new ATOM 0 HA SER A 9 10.634 -5.425 -3.100 1.00 0.23 H new ATOM 0 HB2 SER A 9 9.143 -7.344 -3.937 1.00 0.21 H new ATOM 0 HB3 SER A 9 7.832 -6.194 -4.115 1.00 0.21 H new ATOM 0 HG SER A 9 9.148 -6.336 -6.072 1.00 0.62 H new ATOM 122 N ILE A 10 8.949 -3.401 -4.360 1.00 0.75 N ATOM 123 CA ILE A 10 8.517 -1.961 -4.536 1.00 0.87 C ATOM 124 C ILE A 10 7.229 -1.684 -5.373 1.00 0.96 C ATOM 125 O ILE A 10 7.135 -1.799 -6.578 1.00 1.22 O ATOM 126 CB ILE A 10 9.745 -1.151 -5.118 1.00 1.10 C ATOM 127 CG1 ILE A 10 10.969 -1.334 -4.157 1.00 0.81 C ATOM 128 CG2 ILE A 10 9.383 0.370 -5.053 1.00 1.20 C ATOM 129 CD1 ILE A 10 12.252 -0.696 -4.764 1.00 1.08 C ATOM 0 H ILE A 10 9.105 -3.908 -5.231 1.00 0.75 H new ATOM 0 HA ILE A 10 8.218 -1.630 -3.541 1.00 0.87 H new ATOM 0 HB ILE A 10 9.969 -1.490 -6.129 1.00 1.10 H new ATOM 0 HG12 ILE A 10 10.751 -0.875 -3.193 1.00 0.81 H new ATOM 0 HG13 ILE A 10 11.137 -2.395 -3.974 1.00 0.81 H new ATOM 0 HG21 ILE A 10 10.211 0.958 -5.448 1.00 1.20 H new ATOM 0 HG22 ILE A 10 8.489 0.557 -5.648 1.00 1.20 H new ATOM 0 HG23 ILE A 10 9.196 0.656 -4.018 1.00 1.20 H new ATOM 0 HD11 ILE A 10 13.088 -0.836 -4.078 1.00 1.08 H new ATOM 0 HD12 ILE A 10 12.480 -1.174 -5.717 1.00 1.08 H new ATOM 0 HD13 ILE A 10 12.088 0.370 -4.923 1.00 1.08 H new ATOM 141 N CYS A 11 6.247 -1.303 -4.610 1.00 0.81 N ATOM 142 CA CYS A 11 4.842 -0.947 -5.043 1.00 1.02 C ATOM 143 C CYS A 11 4.470 0.577 -4.960 1.00 1.07 C ATOM 144 O CYS A 11 3.320 0.958 -4.983 1.00 2.28 O ATOM 145 CB CYS A 11 3.979 -1.765 -4.122 1.00 0.95 C ATOM 146 SG CYS A 11 4.141 -1.247 -2.408 1.00 1.36 S ATOM 0 H CYS A 11 6.367 -1.213 -3.601 1.00 0.81 H new ATOM 0 HA CYS A 11 4.710 -1.160 -6.104 1.00 1.02 H new ATOM 0 HB2 CYS A 11 2.937 -1.678 -4.430 1.00 0.95 H new ATOM 0 HB3 CYS A 11 4.251 -2.817 -4.210 1.00 0.95 H new ATOM 152 N SER A 12 5.416 1.451 -4.881 1.00 0.30 N ATOM 153 CA SER A 12 5.141 2.940 -4.776 1.00 0.25 C ATOM 154 C SER A 12 3.952 3.779 -5.310 1.00 0.58 C ATOM 155 O SER A 12 4.008 4.487 -6.287 1.00 2.03 O ATOM 156 CB SER A 12 6.403 3.713 -5.253 1.00 1.05 C ATOM 157 OG SER A 12 7.507 2.872 -4.914 1.00 2.27 O ATOM 0 H SER A 12 6.407 1.211 -4.883 1.00 0.30 H new ATOM 0 HA SER A 12 4.816 2.857 -3.739 1.00 0.25 H new ATOM 0 HB2 SER A 12 6.367 3.902 -6.326 1.00 1.05 H new ATOM 0 HB3 SER A 12 6.481 4.682 -4.761 1.00 1.05 H new ATOM 0 HG SER A 12 7.883 2.480 -5.730 1.00 2.27 H new ATOM 163 N LEU A 13 2.887 3.605 -4.588 1.00 0.94 N ATOM 164 CA LEU A 13 1.509 4.199 -4.669 1.00 1.13 C ATOM 165 C LEU A 13 0.758 3.365 -5.615 1.00 1.29 C ATOM 166 O LEU A 13 -0.308 2.863 -5.339 1.00 1.37 O ATOM 167 CB LEU A 13 1.364 5.646 -5.266 1.00 1.50 C ATOM 168 CG LEU A 13 2.437 6.591 -4.894 1.00 1.30 C ATOM 169 CD1 LEU A 13 1.927 8.002 -5.160 1.00 1.62 C ATOM 170 CD2 LEU A 13 2.823 6.485 -3.408 1.00 2.65 C ATOM 0 H LEU A 13 2.931 2.955 -3.803 1.00 0.94 H new ATOM 0 HA LEU A 13 1.175 4.245 -3.633 1.00 1.13 H new ATOM 0 HB2 LEU A 13 1.328 5.571 -6.353 1.00 1.50 H new ATOM 0 HB3 LEU A 13 0.409 6.061 -4.944 1.00 1.50 H new ATOM 0 HG LEU A 13 3.323 6.353 -5.483 1.00 1.30 H new ATOM 0 HD11 LEU A 13 2.699 8.724 -4.894 1.00 1.62 H new ATOM 0 HD12 LEU A 13 1.680 8.107 -6.217 1.00 1.62 H new ATOM 0 HD13 LEU A 13 1.036 8.186 -4.560 1.00 1.62 H new ATOM 0 HD21 LEU A 13 3.615 7.200 -3.186 1.00 2.65 H new ATOM 0 HD22 LEU A 13 1.953 6.704 -2.789 1.00 2.65 H new ATOM 0 HD23 LEU A 13 3.175 5.476 -3.195 1.00 2.65 H new ATOM 182 N TYR A 14 1.442 3.241 -6.707 1.00 1.38 N ATOM 183 CA TYR A 14 0.862 2.461 -7.817 1.00 1.66 C ATOM 184 C TYR A 14 0.378 1.113 -7.343 1.00 1.54 C ATOM 185 O TYR A 14 -0.565 0.575 -7.872 1.00 1.59 O ATOM 186 CB TYR A 14 1.868 2.255 -8.992 1.00 2.07 C ATOM 187 CG TYR A 14 3.335 2.139 -8.610 1.00 2.28 C ATOM 188 CD1 TYR A 14 3.894 0.986 -8.109 1.00 3.34 C ATOM 189 CD2 TYR A 14 4.127 3.244 -8.785 1.00 1.50 C ATOM 190 CE1 TYR A 14 5.242 0.957 -7.787 1.00 3.52 C ATOM 191 CE2 TYR A 14 5.459 3.204 -8.463 1.00 1.66 C ATOM 192 CZ TYR A 14 6.025 2.066 -7.962 1.00 2.65 C ATOM 193 OH TYR A 14 7.359 2.061 -7.625 1.00 2.82 O ATOM 0 H TYR A 14 2.365 3.640 -6.877 1.00 1.38 H new ATOM 0 HA TYR A 14 0.019 3.045 -8.186 1.00 1.66 H new ATOM 0 HB2 TYR A 14 1.583 1.352 -9.532 1.00 2.07 H new ATOM 0 HB3 TYR A 14 1.760 3.089 -9.685 1.00 2.07 H new ATOM 0 HD1 TYR A 14 3.284 0.106 -7.967 1.00 3.34 H new ATOM 0 HD2 TYR A 14 3.698 4.153 -9.180 1.00 1.50 H new ATOM 0 HE1 TYR A 14 5.679 0.051 -7.394 1.00 3.52 H new ATOM 0 HE2 TYR A 14 6.069 4.084 -8.607 1.00 1.66 H new ATOM 0 HH TYR A 14 7.874 1.625 -8.336 1.00 2.82 H new ATOM 203 N GLN A 15 1.050 0.571 -6.364 1.00 1.44 N ATOM 204 CA GLN A 15 0.567 -0.760 -5.874 1.00 1.46 C ATOM 205 C GLN A 15 0.353 -0.761 -4.361 1.00 1.49 C ATOM 206 O GLN A 15 0.711 -1.639 -3.610 1.00 2.20 O ATOM 207 CB GLN A 15 1.580 -1.821 -6.360 1.00 1.60 C ATOM 208 CG GLN A 15 1.354 -2.009 -7.890 1.00 1.97 C ATOM 209 CD GLN A 15 0.044 -2.730 -8.213 1.00 3.27 C ATOM 210 OE1 GLN A 15 -0.044 -3.932 -8.210 1.00 4.40 O ATOM 211 NE2 GLN A 15 -1.029 -2.085 -8.495 1.00 3.56 N ATOM 0 H GLN A 15 1.870 0.962 -5.900 1.00 1.44 H new ATOM 0 HA GLN A 15 -0.416 -0.996 -6.283 1.00 1.46 H new ATOM 0 HB2 GLN A 15 2.601 -1.498 -6.159 1.00 1.60 H new ATOM 0 HB3 GLN A 15 1.434 -2.763 -5.831 1.00 1.60 H new ATOM 0 HG2 GLN A 15 1.355 -1.033 -8.375 1.00 1.97 H new ATOM 0 HG3 GLN A 15 2.187 -2.574 -8.309 1.00 1.97 H new ATOM 0 HE21 GLN A 15 -1.021 -1.065 -8.514 1.00 3.56 H new ATOM 0 HE22 GLN A 15 -1.890 -2.592 -8.700 1.00 3.56 H new ATOM 220 N LEU A 16 -0.259 0.322 -4.001 1.00 1.08 N ATOM 221 CA LEU A 16 -0.655 0.669 -2.630 1.00 0.85 C ATOM 222 C LEU A 16 -2.108 1.067 -2.787 1.00 0.89 C ATOM 223 O LEU A 16 -2.955 0.601 -2.060 1.00 0.99 O ATOM 224 CB LEU A 16 0.277 1.821 -2.088 1.00 0.76 C ATOM 225 CG LEU A 16 1.427 1.174 -1.287 1.00 0.86 C ATOM 226 CD1 LEU A 16 2.746 1.267 -1.988 1.00 1.70 C ATOM 227 CD2 LEU A 16 1.590 1.781 0.100 1.00 1.12 C ATOM 0 H LEU A 16 -0.520 1.041 -4.675 1.00 1.08 H new ATOM 0 HA LEU A 16 -0.550 -0.131 -1.897 1.00 0.85 H new ATOM 0 HB2 LEU A 16 0.674 2.410 -2.915 1.00 0.76 H new ATOM 0 HB3 LEU A 16 -0.291 2.503 -1.455 1.00 0.76 H new ATOM 0 HG LEU A 16 1.137 0.127 -1.196 1.00 0.86 H new ATOM 0 HD11 LEU A 16 3.516 0.796 -1.378 1.00 1.70 H new ATOM 0 HD12 LEU A 16 2.683 0.758 -2.950 1.00 1.70 H new ATOM 0 HD13 LEU A 16 3.000 2.315 -2.147 1.00 1.70 H new ATOM 0 HD21 LEU A 16 2.413 1.288 0.618 1.00 1.12 H new ATOM 0 HD22 LEU A 16 1.805 2.846 0.008 1.00 1.12 H new ATOM 0 HD23 LEU A 16 0.670 1.644 0.668 1.00 1.12 H new ATOM 239 N GLU A 17 -2.390 1.910 -3.735 1.00 0.90 N ATOM 240 CA GLU A 17 -3.797 2.348 -3.984 1.00 0.97 C ATOM 241 C GLU A 17 -4.590 1.013 -4.140 1.00 1.31 C ATOM 242 O GLU A 17 -5.615 0.798 -3.524 1.00 1.52 O ATOM 243 CB GLU A 17 -3.715 3.240 -5.255 1.00 0.98 C ATOM 244 CG GLU A 17 -3.182 2.447 -6.513 1.00 1.66 C ATOM 245 CD GLU A 17 -4.190 1.477 -7.130 1.00 3.34 C ATOM 246 OE1 GLU A 17 -5.375 1.724 -6.999 1.00 3.93 O ATOM 247 OE2 GLU A 17 -3.674 0.529 -7.686 1.00 4.27 O ATOM 0 H GLU A 17 -1.698 2.323 -4.360 1.00 0.90 H new ATOM 0 HA GLU A 17 -4.295 2.937 -3.214 1.00 0.97 H new ATOM 0 HB2 GLU A 17 -4.703 3.645 -5.476 1.00 0.98 H new ATOM 0 HB3 GLU A 17 -3.059 4.088 -5.059 1.00 0.98 H new ATOM 0 HG2 GLU A 17 -2.875 3.164 -7.274 1.00 1.66 H new ATOM 0 HG3 GLU A 17 -2.292 1.889 -6.223 1.00 1.66 H new ATOM 254 N ASN A 18 -4.007 0.177 -4.955 1.00 1.38 N ATOM 255 CA ASN A 18 -4.471 -1.199 -5.341 1.00 1.63 C ATOM 256 C ASN A 18 -5.159 -1.934 -4.190 1.00 1.64 C ATOM 257 O ASN A 18 -6.117 -2.667 -4.365 1.00 1.79 O ATOM 258 CB ASN A 18 -3.205 -1.962 -5.873 1.00 1.83 C ATOM 259 CG ASN A 18 -3.510 -3.443 -5.957 1.00 2.71 C ATOM 260 OD1 ASN A 18 -3.460 -4.179 -4.992 1.00 4.04 O ATOM 261 ND2 ASN A 18 -3.849 -3.941 -7.088 1.00 2.34 N ATOM 0 H ASN A 18 -3.132 0.422 -5.418 1.00 1.38 H new ATOM 0 HA ASN A 18 -5.237 -1.141 -6.114 1.00 1.63 H new ATOM 0 HB2 ASN A 18 -2.923 -1.581 -6.855 1.00 1.83 H new ATOM 0 HB3 ASN A 18 -2.358 -1.791 -5.209 1.00 1.83 H new ATOM 0 HD21 ASN A 18 -4.069 -4.934 -7.163 1.00 2.34 H new ATOM 0 HD22 ASN A 18 -3.899 -3.344 -7.914 1.00 2.34 H new ATOM 268 N TYR A 19 -4.632 -1.719 -3.022 1.00 1.55 N ATOM 269 CA TYR A 19 -5.208 -2.371 -1.828 1.00 1.57 C ATOM 270 C TYR A 19 -5.828 -1.346 -0.869 1.00 1.57 C ATOM 271 O TYR A 19 -6.806 -1.604 -0.206 1.00 1.61 O ATOM 272 CB TYR A 19 -4.048 -3.206 -1.264 1.00 1.49 C ATOM 273 CG TYR A 19 -2.815 -2.488 -0.784 1.00 2.25 C ATOM 274 CD1 TYR A 19 -2.821 -1.668 0.313 1.00 3.65 C ATOM 275 CD2 TYR A 19 -1.639 -2.727 -1.443 1.00 2.13 C ATOM 276 CE1 TYR A 19 -1.637 -1.109 0.743 1.00 4.63 C ATOM 277 CE2 TYR A 19 -0.474 -2.165 -1.002 1.00 3.12 C ATOM 278 CZ TYR A 19 -0.474 -1.357 0.102 1.00 4.30 C ATOM 279 OH TYR A 19 0.672 -0.822 0.625 1.00 5.45 O ATOM 0 H TYR A 19 -3.826 -1.119 -2.846 1.00 1.55 H new ATOM 0 HA TYR A 19 -6.058 -3.020 -2.039 1.00 1.57 H new ATOM 0 HB2 TYR A 19 -4.436 -3.793 -0.431 1.00 1.49 H new ATOM 0 HB3 TYR A 19 -3.742 -3.912 -2.036 1.00 1.49 H new ATOM 0 HD1 TYR A 19 -3.744 -1.462 0.835 1.00 3.65 H new ATOM 0 HD2 TYR A 19 -1.632 -3.363 -2.316 1.00 2.13 H new ATOM 0 HE1 TYR A 19 -1.639 -0.461 1.607 1.00 4.63 H new ATOM 0 HE2 TYR A 19 0.450 -2.359 -1.527 1.00 3.12 H new ATOM 0 HH TYR A 19 1.443 -1.353 0.336 1.00 5.45 H new ATOM 289 N CYS A 20 -5.251 -0.194 -0.802 1.00 1.58 N ATOM 290 CA CYS A 20 -5.763 0.899 0.073 1.00 1.66 C ATOM 291 C CYS A 20 -7.251 1.206 -0.263 1.00 2.09 C ATOM 292 O CYS A 20 -8.094 1.431 0.578 1.00 3.16 O ATOM 293 CB CYS A 20 -4.804 2.044 -0.177 1.00 0.93 C ATOM 294 SG CYS A 20 -5.106 3.573 0.733 1.00 0.96 S ATOM 0 H CYS A 20 -4.416 0.052 -1.333 1.00 1.58 H new ATOM 0 HA CYS A 20 -5.785 0.657 1.136 1.00 1.66 H new ATOM 0 HB2 CYS A 20 -3.797 1.701 0.060 1.00 0.93 H new ATOM 0 HB3 CYS A 20 -4.820 2.274 -1.242 1.00 0.93 H new ATOM 300 N ASN A 21 -7.496 1.179 -1.532 1.00 1.52 N ATOM 301 CA ASN A 21 -8.837 1.438 -2.164 1.00 1.78 C ATOM 302 C ASN A 21 -9.939 0.413 -1.788 1.00 3.04 C ATOM 303 O ASN A 21 -10.520 0.479 -0.716 1.00 3.53 O ATOM 304 CB ASN A 21 -8.624 1.479 -3.718 1.00 1.15 C ATOM 305 CG ASN A 21 -7.980 2.789 -4.145 1.00 1.90 C ATOM 306 OD1 ASN A 21 -8.350 3.856 -3.706 1.00 3.00 O ATOM 307 ND2 ASN A 21 -7.022 2.824 -4.996 1.00 2.65 N ATOM 0 H ASN A 21 -6.771 0.973 -2.219 1.00 1.52 H new ATOM 0 HA ASN A 21 -9.209 2.387 -1.778 1.00 1.78 H new ATOM 0 HB2 ASN A 21 -7.995 0.643 -4.025 1.00 1.15 H new ATOM 0 HB3 ASN A 21 -9.582 1.359 -4.223 1.00 1.15 H new ATOM 0 HD21 ASN A 21 -6.614 3.718 -5.268 1.00 2.65 H new ATOM 0 HD22 ASN A 21 -6.667 1.957 -5.401 1.00 2.65 H new TER 314 ASN A 21 ATOM 315 N PHE B 1 8.913 4.091 -8.942 1.00 5.94 N ATOM 316 CA PHE B 1 9.265 5.269 -8.083 1.00 5.09 C ATOM 317 C PHE B 1 9.958 4.840 -6.761 1.00 4.12 C ATOM 318 O PHE B 1 9.343 4.708 -5.721 1.00 2.80 O ATOM 319 CB PHE B 1 7.947 6.069 -7.804 1.00 4.33 C ATOM 320 CG PHE B 1 7.461 6.795 -9.071 1.00 5.48 C ATOM 321 CD1 PHE B 1 7.127 6.107 -10.219 1.00 6.87 C ATOM 322 CD2 PHE B 1 7.353 8.170 -9.072 1.00 5.33 C ATOM 323 CE1 PHE B 1 6.693 6.776 -11.344 1.00 8.00 C ATOM 324 CE2 PHE B 1 6.919 8.844 -10.196 1.00 6.50 C ATOM 325 CZ PHE B 1 6.589 8.147 -11.335 1.00 7.81 C ATOM 0 H1 PHE B 1 8.499 4.425 -9.836 1.00 5.94 H new ATOM 0 H2 PHE B 1 9.771 3.539 -9.143 1.00 5.94 H new ATOM 0 H3 PHE B 1 8.224 3.492 -8.444 1.00 5.94 H new ATOM 0 HA PHE B 1 9.985 5.899 -8.605 1.00 5.09 H new ATOM 0 HB2 PHE B 1 7.172 5.388 -7.452 1.00 4.33 H new ATOM 0 HB3 PHE B 1 8.120 6.794 -7.009 1.00 4.33 H new ATOM 0 HD1 PHE B 1 7.206 5.030 -10.237 1.00 6.87 H new ATOM 0 HD2 PHE B 1 7.611 8.726 -8.183 1.00 5.33 H new ATOM 0 HE1 PHE B 1 6.434 6.222 -12.234 1.00 8.00 H new ATOM 0 HE2 PHE B 1 6.838 9.921 -10.181 1.00 6.50 H new ATOM 0 HZ PHE B 1 6.251 8.673 -12.216 1.00 7.81 H new ATOM 335 N VAL B 2 11.236 4.604 -6.835 1.00 4.87 N ATOM 336 CA VAL B 2 12.055 4.185 -5.645 1.00 4.23 C ATOM 337 C VAL B 2 11.962 5.072 -4.365 1.00 3.28 C ATOM 338 O VAL B 2 12.832 5.844 -4.017 1.00 3.86 O ATOM 339 CB VAL B 2 13.532 4.079 -6.094 1.00 5.26 C ATOM 340 CG1 VAL B 2 13.692 2.939 -7.113 1.00 6.73 C ATOM 341 CG2 VAL B 2 14.019 5.376 -6.778 1.00 5.76 C ATOM 0 H VAL B 2 11.773 4.685 -7.698 1.00 4.87 H new ATOM 0 HA VAL B 2 11.627 3.234 -5.327 1.00 4.23 H new ATOM 0 HB VAL B 2 14.122 3.896 -5.196 1.00 5.26 H new ATOM 0 HG11 VAL B 2 14.735 2.872 -7.423 1.00 6.73 H new ATOM 0 HG12 VAL B 2 13.388 1.997 -6.656 1.00 6.73 H new ATOM 0 HG13 VAL B 2 13.067 3.138 -7.983 1.00 6.73 H new ATOM 0 HG21 VAL B 2 15.060 5.260 -7.078 1.00 5.76 H new ATOM 0 HG22 VAL B 2 13.408 5.575 -7.658 1.00 5.76 H new ATOM 0 HG23 VAL B 2 13.933 6.209 -6.081 1.00 5.76 H new ATOM 351 N ASN B 3 10.873 4.932 -3.684 1.00 2.19 N ATOM 352 CA ASN B 3 10.592 5.697 -2.413 1.00 2.18 C ATOM 353 C ASN B 3 10.601 4.744 -1.221 1.00 1.93 C ATOM 354 O ASN B 3 11.225 4.971 -0.205 1.00 2.62 O ATOM 355 CB ASN B 3 9.217 6.387 -2.591 1.00 2.22 C ATOM 356 CG ASN B 3 9.222 7.268 -3.828 1.00 2.89 C ATOM 357 OD1 ASN B 3 10.314 7.606 -4.415 1.00 3.59 O flip ATOM 358 ND2 ASN B 3 8.205 7.693 -4.317 1.00 3.20 N flip ATOM 0 H ASN B 3 10.123 4.295 -3.954 1.00 2.19 H new ATOM 0 HA ASN B 3 11.356 6.450 -2.220 1.00 2.18 H new ATOM 0 HB2 ASN B 3 8.434 5.634 -2.676 1.00 2.22 H new ATOM 0 HB3 ASN B 3 8.988 6.987 -1.710 1.00 2.22 H new ATOM 0 HD21 ASN B 3 7.303 7.462 -3.900 1.00 3.20 H new ATOM 0 HD22 ASN B 3 8.246 8.283 -5.148 1.00 3.20 H new ATOM 365 N GLN B 4 9.865 3.714 -1.490 1.00 1.30 N ATOM 366 CA GLN B 4 9.571 2.533 -0.663 1.00 1.03 C ATOM 367 C GLN B 4 8.264 2.785 0.109 1.00 2.58 C ATOM 368 O GLN B 4 7.657 3.836 0.113 1.00 3.94 O ATOM 369 CB GLN B 4 10.807 2.245 0.265 1.00 0.87 C ATOM 370 CG GLN B 4 12.077 1.772 -0.592 1.00 1.75 C ATOM 371 CD GLN B 4 12.398 2.624 -1.822 1.00 2.00 C ATOM 372 OE1 GLN B 4 11.864 2.455 -2.896 1.00 2.29 O ATOM 373 NE2 GLN B 4 13.259 3.574 -1.754 1.00 3.05 N ATOM 0 H GLN B 4 9.391 3.650 -2.391 1.00 1.30 H new ATOM 0 HA GLN B 4 9.415 1.640 -1.268 1.00 1.03 H new ATOM 0 HB2 GLN B 4 11.059 3.143 0.829 1.00 0.87 H new ATOM 0 HB3 GLN B 4 10.548 1.475 0.992 1.00 0.87 H new ATOM 0 HG2 GLN B 4 12.950 1.764 0.060 1.00 1.75 H new ATOM 0 HG3 GLN B 4 11.912 0.745 -0.917 1.00 1.75 H new ATOM 0 HE21 GLN B 4 13.741 3.764 -0.875 1.00 3.05 H new ATOM 0 HE22 GLN B 4 13.461 4.139 -2.579 1.00 3.05 H new ATOM 382 N HIS B 5 7.885 1.733 0.722 1.00 2.58 N ATOM 383 CA HIS B 5 6.659 1.604 1.554 1.00 3.83 C ATOM 384 C HIS B 5 6.963 1.222 3.013 1.00 2.72 C ATOM 385 O HIS B 5 8.064 1.287 3.516 1.00 2.56 O ATOM 386 CB HIS B 5 5.706 0.545 0.821 1.00 5.48 C ATOM 387 CG HIS B 5 6.417 0.253 -0.467 1.00 5.57 C ATOM 388 ND1 HIS B 5 7.444 -0.504 -0.442 1.00 4.26 N ATOM 389 CD2 HIS B 5 6.306 0.682 -1.761 1.00 6.90 C ATOM 390 CE1 HIS B 5 7.962 -0.557 -1.611 1.00 4.61 C ATOM 391 NE2 HIS B 5 7.286 0.166 -2.471 1.00 6.25 N ATOM 0 H HIS B 5 8.421 0.866 0.683 1.00 2.58 H new ATOM 0 HA HIS B 5 6.158 2.569 1.634 1.00 3.83 H new ATOM 0 HB2 HIS B 5 5.576 -0.357 1.419 1.00 5.48 H new ATOM 0 HB3 HIS B 5 4.712 0.957 0.645 1.00 5.48 H new ATOM 0 HD1 HIS B 5 7.797 -0.991 0.382 1.00 4.26 H new ATOM 0 HD2 HIS B 5 5.537 1.339 -2.139 1.00 6.90 H new ATOM 0 HE1 HIS B 5 8.846 -1.126 -1.858 1.00 4.61 H new ATOM 399 N LEU B 6 5.906 0.813 3.617 1.00 2.23 N ATOM 400 CA LEU B 6 5.866 0.386 5.050 1.00 1.41 C ATOM 401 C LEU B 6 5.509 -1.119 5.259 1.00 0.98 C ATOM 402 O LEU B 6 5.218 -1.805 4.303 1.00 0.63 O ATOM 403 CB LEU B 6 4.838 1.357 5.708 1.00 2.10 C ATOM 404 CG LEU B 6 5.203 2.890 5.645 1.00 2.65 C ATOM 405 CD1 LEU B 6 6.681 3.173 5.932 1.00 2.98 C ATOM 406 CD2 LEU B 6 4.831 3.527 4.297 1.00 2.37 C ATOM 0 H LEU B 6 4.999 0.748 3.154 1.00 2.23 H new ATOM 0 HA LEU B 6 6.852 0.450 5.511 1.00 1.41 H new ATOM 0 HB2 LEU B 6 3.871 1.213 5.226 1.00 2.10 H new ATOM 0 HB3 LEU B 6 4.718 1.074 6.754 1.00 2.10 H new ATOM 0 HG LEU B 6 4.605 3.343 6.436 1.00 2.65 H new ATOM 0 HD11 LEU B 6 6.864 4.246 5.873 1.00 2.98 H new ATOM 0 HD12 LEU B 6 6.932 2.817 6.931 1.00 2.98 H new ATOM 0 HD13 LEU B 6 7.299 2.658 5.197 1.00 2.98 H new ATOM 0 HD21 LEU B 6 5.103 4.582 4.306 1.00 2.37 H new ATOM 0 HD22 LEU B 6 5.368 3.021 3.495 1.00 2.37 H new ATOM 0 HD23 LEU B 6 3.758 3.430 4.133 1.00 2.37 H new ATOM 418 N CYS B 7 5.537 -1.591 6.483 1.00 1.09 N ATOM 419 CA CYS B 7 5.209 -3.035 6.792 1.00 1.01 C ATOM 420 C CYS B 7 4.017 -3.300 7.773 1.00 1.05 C ATOM 421 O CYS B 7 3.170 -4.127 7.507 1.00 1.33 O ATOM 422 CB CYS B 7 6.512 -3.658 7.324 1.00 1.27 C ATOM 423 SG CYS B 7 6.532 -5.466 7.419 1.00 1.59 S ATOM 0 H CYS B 7 5.777 -1.031 7.301 1.00 1.09 H new ATOM 0 HA CYS B 7 4.846 -3.492 5.871 1.00 1.01 H new ATOM 0 HB2 CYS B 7 7.335 -3.336 6.685 1.00 1.27 H new ATOM 0 HB3 CYS B 7 6.705 -3.257 8.319 1.00 1.27 H new ATOM 429 N GLY B 8 3.964 -2.612 8.886 1.00 1.86 N ATOM 430 CA GLY B 8 2.826 -2.825 9.885 1.00 1.94 C ATOM 431 C GLY B 8 1.975 -1.583 10.102 1.00 1.78 C ATOM 432 O GLY B 8 1.278 -1.136 9.218 1.00 1.66 O ATOM 0 H GLY B 8 4.650 -1.909 9.162 1.00 1.86 H new ATOM 0 HA2 GLY B 8 2.189 -3.636 9.532 1.00 1.94 H new ATOM 0 HA3 GLY B 8 3.245 -3.141 10.840 1.00 1.94 H new ATOM 436 N ASP B 9 2.033 -1.046 11.276 1.00 1.81 N ATOM 437 CA ASP B 9 1.264 0.188 11.638 1.00 1.67 C ATOM 438 C ASP B 9 1.493 1.222 10.480 1.00 1.50 C ATOM 439 O ASP B 9 0.626 1.650 9.750 1.00 1.28 O ATOM 440 CB ASP B 9 1.862 0.571 13.030 1.00 1.81 C ATOM 441 CG ASP B 9 3.370 0.616 12.927 1.00 2.19 C ATOM 442 OD1 ASP B 9 3.960 -0.442 12.930 1.00 1.87 O ATOM 443 OD2 ASP B 9 3.889 1.699 12.811 1.00 3.15 O ATOM 0 H ASP B 9 2.601 -1.418 12.037 1.00 1.81 H new ATOM 0 HA ASP B 9 0.181 0.104 11.730 1.00 1.67 H new ATOM 0 HB2 ASP B 9 1.478 1.540 13.350 1.00 1.81 H new ATOM 0 HB3 ASP B 9 1.558 -0.157 13.783 1.00 1.81 H new ATOM 448 N HIS B 10 2.716 1.594 10.320 1.00 1.67 N ATOM 449 CA HIS B 10 3.106 2.558 9.260 1.00 1.57 C ATOM 450 C HIS B 10 2.531 2.183 7.850 1.00 1.44 C ATOM 451 O HIS B 10 2.417 3.005 6.961 1.00 1.41 O ATOM 452 CB HIS B 10 4.658 2.609 9.371 1.00 1.74 C ATOM 453 CG HIS B 10 5.350 1.246 9.524 1.00 2.13 C ATOM 454 ND1 HIS B 10 5.313 0.491 10.571 1.00 3.99 N ATOM 455 CD2 HIS B 10 6.128 0.533 8.641 1.00 2.06 C ATOM 456 CE1 HIS B 10 5.994 -0.592 10.365 1.00 5.08 C ATOM 457 NE2 HIS B 10 6.520 -0.607 9.171 1.00 4.06 N ATOM 0 H HIS B 10 3.491 1.263 10.895 1.00 1.67 H new ATOM 0 HA HIS B 10 2.679 3.552 9.392 1.00 1.57 H new ATOM 0 HB2 HIS B 10 5.053 3.101 8.482 1.00 1.74 H new ATOM 0 HB3 HIS B 10 4.925 3.231 10.225 1.00 1.74 H new ATOM 0 HD2 HIS B 10 6.383 0.864 7.645 1.00 2.06 H new ATOM 0 HE1 HIS B 10 6.112 -1.383 11.091 1.00 5.08 H new ATOM 0 HE2 HIS B 10 7.099 -1.332 8.747 1.00 4.06 H new ATOM 465 N LEU B 11 2.170 0.938 7.673 1.00 1.45 N ATOM 466 CA LEU B 11 1.593 0.448 6.372 1.00 1.41 C ATOM 467 C LEU B 11 0.082 0.731 6.470 1.00 1.41 C ATOM 468 O LEU B 11 -0.490 1.300 5.559 1.00 1.35 O ATOM 469 CB LEU B 11 1.941 -1.065 6.248 1.00 1.52 C ATOM 470 CG LEU B 11 1.475 -1.673 4.908 1.00 1.39 C ATOM 471 CD1 LEU B 11 1.983 -0.858 3.716 1.00 1.26 C ATOM 472 CD2 LEU B 11 2.133 -3.042 4.792 1.00 1.57 C ATOM 0 H LEU B 11 2.251 0.218 8.391 1.00 1.45 H new ATOM 0 HA LEU B 11 1.987 0.934 5.479 1.00 1.41 H new ATOM 0 HB2 LEU B 11 3.019 -1.195 6.347 1.00 1.52 H new ATOM 0 HB3 LEU B 11 1.477 -1.609 7.071 1.00 1.52 H new ATOM 0 HG LEU B 11 0.385 -1.701 4.894 1.00 1.39 H new ATOM 0 HD11 LEU B 11 1.636 -1.314 2.789 1.00 1.26 H new ATOM 0 HD12 LEU B 11 1.602 0.161 3.783 1.00 1.26 H new ATOM 0 HD13 LEU B 11 3.073 -0.840 3.726 1.00 1.26 H new ATOM 0 HD21 LEU B 11 1.832 -3.512 3.856 1.00 1.57 H new ATOM 0 HD22 LEU B 11 3.217 -2.927 4.808 1.00 1.57 H new ATOM 0 HD23 LEU B 11 1.822 -3.667 5.629 1.00 1.57 H new ATOM 484 N VAL B 12 -0.559 0.349 7.545 1.00 1.52 N ATOM 485 CA VAL B 12 -2.039 0.658 7.623 1.00 1.51 C ATOM 486 C VAL B 12 -2.217 2.175 7.422 1.00 1.28 C ATOM 487 O VAL B 12 -3.042 2.598 6.639 1.00 1.23 O ATOM 488 CB VAL B 12 -2.686 0.281 9.012 1.00 1.66 C ATOM 489 CG1 VAL B 12 -1.822 0.708 10.154 1.00 1.58 C ATOM 490 CG2 VAL B 12 -3.983 1.112 9.180 1.00 1.67 C ATOM 0 H VAL B 12 -0.155 -0.141 8.343 1.00 1.52 H new ATOM 0 HA VAL B 12 -2.535 0.063 6.856 1.00 1.51 H new ATOM 0 HB VAL B 12 -2.840 -0.798 9.020 1.00 1.66 H new ATOM 0 HG11 VAL B 12 -2.299 0.432 11.094 1.00 1.58 H new ATOM 0 HG12 VAL B 12 -0.852 0.215 10.081 1.00 1.58 H new ATOM 0 HG13 VAL B 12 -1.683 1.789 10.121 1.00 1.58 H new ATOM 0 HG21 VAL B 12 -4.450 0.869 10.134 1.00 1.67 H new ATOM 0 HG22 VAL B 12 -3.740 2.174 9.155 1.00 1.67 H new ATOM 0 HG23 VAL B 12 -4.673 0.878 8.369 1.00 1.67 H new ATOM 500 N GLU B 13 -1.440 2.936 8.140 1.00 1.21 N ATOM 501 CA GLU B 13 -1.508 4.426 8.035 1.00 1.05 C ATOM 502 C GLU B 13 -1.550 4.816 6.549 1.00 1.02 C ATOM 503 O GLU B 13 -2.344 5.593 6.048 1.00 1.15 O ATOM 504 CB GLU B 13 -0.261 5.005 8.746 1.00 1.05 C ATOM 505 CG GLU B 13 -0.298 4.658 10.282 1.00 1.63 C ATOM 506 CD GLU B 13 -1.564 5.166 10.944 1.00 2.38 C ATOM 507 OE1 GLU B 13 -1.505 6.312 11.342 1.00 2.52 O ATOM 508 OE2 GLU B 13 -2.507 4.399 10.999 1.00 3.47 O ATOM 0 H GLU B 13 -0.750 2.587 8.805 1.00 1.21 H new ATOM 0 HA GLU B 13 -2.403 4.827 8.510 1.00 1.05 H new ATOM 0 HB2 GLU B 13 0.645 4.598 8.296 1.00 1.05 H new ATOM 0 HB3 GLU B 13 -0.226 6.086 8.611 1.00 1.05 H new ATOM 0 HG2 GLU B 13 -0.228 3.578 10.412 1.00 1.63 H new ATOM 0 HG3 GLU B 13 0.570 5.096 10.774 1.00 1.63 H new ATOM 515 N ALA B 14 -0.650 4.209 5.826 1.00 0.97 N ATOM 516 CA ALA B 14 -0.588 4.503 4.377 1.00 0.96 C ATOM 517 C ALA B 14 -1.965 4.311 3.691 1.00 1.04 C ATOM 518 O ALA B 14 -2.356 5.029 2.787 1.00 0.83 O ATOM 519 CB ALA B 14 0.515 3.591 3.776 1.00 1.05 C ATOM 0 H ALA B 14 0.032 3.534 6.173 1.00 0.97 H new ATOM 0 HA ALA B 14 -0.336 5.549 4.205 1.00 0.96 H new ATOM 0 HB1 ALA B 14 0.595 3.775 2.705 1.00 1.05 H new ATOM 0 HB2 ALA B 14 1.469 3.811 4.255 1.00 1.05 H new ATOM 0 HB3 ALA B 14 0.256 2.546 3.946 1.00 1.05 H new ATOM 525 N LEU B 15 -2.672 3.327 4.161 1.00 1.46 N ATOM 526 CA LEU B 15 -4.032 3.011 3.610 1.00 1.61 C ATOM 527 C LEU B 15 -5.062 4.183 3.696 1.00 1.31 C ATOM 528 O LEU B 15 -6.185 4.033 3.237 1.00 1.94 O ATOM 529 CB LEU B 15 -4.624 1.796 4.354 1.00 2.05 C ATOM 530 CG LEU B 15 -3.670 0.607 4.362 1.00 1.97 C ATOM 531 CD1 LEU B 15 -4.278 -0.522 5.184 1.00 2.45 C ATOM 532 CD2 LEU B 15 -3.562 0.072 2.962 1.00 1.34 C ATOM 0 H LEU B 15 -2.367 2.713 4.916 1.00 1.46 H new ATOM 0 HA LEU B 15 -3.872 2.808 2.551 1.00 1.61 H new ATOM 0 HB2 LEU B 15 -4.858 2.079 5.380 1.00 2.05 H new ATOM 0 HB3 LEU B 15 -5.562 1.504 3.882 1.00 2.05 H new ATOM 0 HG LEU B 15 -2.708 0.927 4.763 1.00 1.97 H new ATOM 0 HD11 LEU B 15 -3.598 -1.374 5.191 1.00 2.45 H new ATOM 0 HD12 LEU B 15 -4.443 -0.180 6.206 1.00 2.45 H new ATOM 0 HD13 LEU B 15 -5.229 -0.821 4.744 1.00 2.45 H new ATOM 0 HD21 LEU B 15 -2.882 -0.780 2.950 1.00 1.34 H new ATOM 0 HD22 LEU B 15 -4.546 -0.244 2.616 1.00 1.34 H new ATOM 0 HD23 LEU B 15 -3.179 0.851 2.303 1.00 1.34 H new ATOM 544 N TYR B 16 -4.691 5.283 4.300 1.00 0.93 N ATOM 545 CA TYR B 16 -5.608 6.475 4.406 1.00 1.00 C ATOM 546 C TYR B 16 -4.938 7.705 3.726 1.00 0.84 C ATOM 547 O TYR B 16 -5.451 8.803 3.733 1.00 1.37 O ATOM 548 CB TYR B 16 -5.913 6.736 5.933 1.00 1.38 C ATOM 549 CG TYR B 16 -4.747 7.220 6.829 1.00 1.63 C ATOM 550 CD1 TYR B 16 -3.931 8.301 6.525 1.00 3.38 C ATOM 551 CD2 TYR B 16 -4.514 6.556 8.015 1.00 1.42 C ATOM 552 CE1 TYR B 16 -2.921 8.689 7.391 1.00 4.50 C ATOM 553 CE2 TYR B 16 -3.505 6.956 8.870 1.00 2.71 C ATOM 554 CZ TYR B 16 -2.705 8.020 8.563 1.00 4.12 C ATOM 555 OH TYR B 16 -1.696 8.426 9.405 1.00 5.49 O ATOM 0 H TYR B 16 -3.777 5.414 4.734 1.00 0.93 H new ATOM 0 HA TYR B 16 -6.552 6.291 3.892 1.00 1.00 H new ATOM 0 HB2 TYR B 16 -6.711 7.476 5.994 1.00 1.38 H new ATOM 0 HB3 TYR B 16 -6.302 5.812 6.360 1.00 1.38 H new ATOM 0 HD1 TYR B 16 -4.085 8.845 5.605 1.00 3.38 H new ATOM 0 HD2 TYR B 16 -5.130 5.710 8.280 1.00 1.42 H new ATOM 0 HE1 TYR B 16 -2.296 9.532 7.136 1.00 4.50 H new ATOM 0 HE2 TYR B 16 -3.347 6.420 9.794 1.00 2.71 H new ATOM 0 HH TYR B 16 -1.581 7.766 10.120 1.00 5.49 H new ATOM 565 N LEU B 17 -3.795 7.448 3.151 1.00 0.49 N ATOM 566 CA LEU B 17 -2.957 8.474 2.434 1.00 0.78 C ATOM 567 C LEU B 17 -2.866 8.255 0.895 1.00 1.07 C ATOM 568 O LEU B 17 -2.922 9.188 0.125 1.00 1.62 O ATOM 569 CB LEU B 17 -1.566 8.414 3.125 1.00 0.65 C ATOM 570 CG LEU B 17 -0.549 9.362 2.461 1.00 1.43 C ATOM 571 CD1 LEU B 17 -0.994 10.812 2.647 1.00 1.36 C ATOM 572 CD2 LEU B 17 0.792 9.193 3.170 1.00 1.94 C ATOM 0 H LEU B 17 -3.380 6.516 3.146 1.00 0.49 H new ATOM 0 HA LEU B 17 -3.413 9.461 2.512 1.00 0.78 H new ATOM 0 HB2 LEU B 17 -1.673 8.677 4.177 1.00 0.65 H new ATOM 0 HB3 LEU B 17 -1.187 7.393 3.088 1.00 0.65 H new ATOM 0 HG LEU B 17 -0.473 9.129 1.399 1.00 1.43 H new ATOM 0 HD11 LEU B 17 -0.271 11.478 2.176 1.00 1.36 H new ATOM 0 HD12 LEU B 17 -1.972 10.954 2.187 1.00 1.36 H new ATOM 0 HD13 LEU B 17 -1.057 11.040 3.711 1.00 1.36 H new ATOM 0 HD21 LEU B 17 1.529 9.855 2.716 1.00 1.94 H new ATOM 0 HD22 LEU B 17 0.680 9.443 4.225 1.00 1.94 H new ATOM 0 HD23 LEU B 17 1.126 8.160 3.076 1.00 1.94 H new ATOM 584 N VAL B 18 -2.711 7.024 0.489 1.00 0.78 N ATOM 585 CA VAL B 18 -2.610 6.686 -0.982 1.00 1.09 C ATOM 586 C VAL B 18 -3.941 6.526 -1.775 1.00 1.37 C ATOM 587 O VAL B 18 -4.081 7.007 -2.882 1.00 1.81 O ATOM 588 CB VAL B 18 -1.793 5.374 -1.100 1.00 1.13 C ATOM 589 CG1 VAL B 18 -2.583 4.208 -0.523 1.00 1.77 C ATOM 590 CG2 VAL B 18 -1.578 5.084 -2.598 1.00 1.55 C ATOM 0 H VAL B 18 -2.648 6.220 1.113 1.00 0.78 H new ATOM 0 HA VAL B 18 -2.139 7.553 -1.445 1.00 1.09 H new ATOM 0 HB VAL B 18 -0.851 5.486 -0.563 1.00 1.13 H new ATOM 0 HG11 VAL B 18 -1.998 3.293 -0.612 1.00 1.77 H new ATOM 0 HG12 VAL B 18 -2.799 4.400 0.528 1.00 1.77 H new ATOM 0 HG13 VAL B 18 -3.518 4.096 -1.071 1.00 1.77 H new ATOM 0 HG21 VAL B 18 -1.004 4.164 -2.712 1.00 1.55 H new ATOM 0 HG22 VAL B 18 -2.545 4.972 -3.089 1.00 1.55 H new ATOM 0 HG23 VAL B 18 -1.033 5.910 -3.054 1.00 1.55 H new ATOM 600 N CYS B 19 -4.887 5.838 -1.206 1.00 1.14 N ATOM 601 CA CYS B 19 -6.199 5.629 -1.903 1.00 1.48 C ATOM 602 C CYS B 19 -7.205 6.798 -1.866 1.00 1.66 C ATOM 603 O CYS B 19 -7.007 7.829 -1.261 1.00 2.54 O ATOM 604 CB CYS B 19 -6.782 4.415 -1.269 1.00 1.25 C ATOM 605 SG CYS B 19 -6.795 4.508 0.538 1.00 0.85 S ATOM 0 H CYS B 19 -4.815 5.407 -0.285 1.00 1.14 H new ATOM 0 HA CYS B 19 -6.001 5.534 -2.971 1.00 1.48 H new ATOM 0 HB2 CYS B 19 -7.802 4.276 -1.629 1.00 1.25 H new ATOM 0 HB3 CYS B 19 -6.212 3.539 -1.579 1.00 1.25 H new ATOM 611 N GLY B 20 -8.305 6.563 -2.524 1.00 2.03 N ATOM 612 CA GLY B 20 -9.398 7.600 -2.600 1.00 2.33 C ATOM 613 C GLY B 20 -10.605 7.396 -1.671 1.00 1.50 C ATOM 614 O GLY B 20 -11.586 6.810 -2.067 1.00 2.37 O ATOM 0 H GLY B 20 -8.505 5.694 -3.019 1.00 2.03 H new ATOM 0 HA2 GLY B 20 -8.960 8.574 -2.381 1.00 2.33 H new ATOM 0 HA3 GLY B 20 -9.761 7.638 -3.627 1.00 2.33 H new ATOM 618 N GLU B 21 -10.457 7.883 -0.468 1.00 0.71 N ATOM 619 CA GLU B 21 -11.467 7.843 0.663 1.00 1.48 C ATOM 620 C GLU B 21 -12.538 6.728 0.538 1.00 1.25 C ATOM 621 O GLU B 21 -13.745 6.799 0.615 1.00 1.67 O ATOM 622 CB GLU B 21 -12.010 9.273 0.685 1.00 2.83 C ATOM 623 CG GLU B 21 -10.741 10.216 0.875 1.00 3.89 C ATOM 624 CD GLU B 21 -11.152 11.659 1.128 1.00 5.34 C ATOM 625 OE1 GLU B 21 -11.706 11.860 2.192 1.00 6.32 O ATOM 626 OE2 GLU B 21 -10.881 12.447 0.243 1.00 5.54 O ATOM 0 H GLU B 21 -9.595 8.354 -0.191 1.00 0.71 H new ATOM 0 HA GLU B 21 -11.021 7.559 1.616 1.00 1.48 H new ATOM 0 HB2 GLU B 21 -12.535 9.506 -0.241 1.00 2.83 H new ATOM 0 HB3 GLU B 21 -12.723 9.408 1.498 1.00 2.83 H new ATOM 0 HG2 GLU B 21 -10.140 9.856 1.710 1.00 3.89 H new ATOM 0 HG3 GLU B 21 -10.113 10.166 -0.014 1.00 3.89 H new ATOM 633 N ARG B 22 -11.824 5.677 0.343 1.00 0.69 N ATOM 634 CA ARG B 22 -12.150 4.257 0.138 1.00 0.13 C ATOM 635 C ARG B 22 -12.530 3.308 1.321 1.00 0.70 C ATOM 636 O ARG B 22 -12.849 3.662 2.436 1.00 1.43 O ATOM 637 CB ARG B 22 -10.923 3.772 -0.614 1.00 1.02 C ATOM 638 CG ARG B 22 -9.616 4.264 0.132 1.00 2.35 C ATOM 639 CD ARG B 22 -9.689 4.392 1.699 1.00 2.28 C ATOM 640 NE ARG B 22 -9.523 3.001 2.204 1.00 2.73 N ATOM 641 CZ ARG B 22 -9.654 2.648 3.404 1.00 3.22 C ATOM 642 NH1 ARG B 22 -10.781 2.380 3.868 1.00 3.29 N ATOM 643 NH2 ARG B 22 -8.599 2.591 4.055 1.00 3.94 N ATOM 0 H ARG B 22 -10.811 5.788 0.314 1.00 0.69 H new ATOM 0 HA ARG B 22 -13.120 4.209 -0.356 1.00 0.13 H new ATOM 0 HB2 ARG B 22 -10.930 2.684 -0.678 1.00 1.02 H new ATOM 0 HB3 ARG B 22 -10.936 4.152 -1.636 1.00 1.02 H new ATOM 0 HG2 ARG B 22 -8.807 3.576 -0.114 1.00 2.35 H new ATOM 0 HG3 ARG B 22 -9.341 5.237 -0.274 1.00 2.35 H new ATOM 0 HD2 ARG B 22 -8.905 5.047 2.079 1.00 2.28 H new ATOM 0 HD3 ARG B 22 -10.641 4.817 2.017 1.00 2.28 H new ATOM 0 HE ARG B 22 -9.285 2.279 1.524 1.00 2.73 H new ATOM 0 HH11 ARG B 22 -11.607 2.446 3.273 1.00 3.29 H new ATOM 0 HH12 ARG B 22 -10.877 2.095 4.843 1.00 3.29 H new ATOM 0 HH21 ARG B 22 -7.711 2.822 3.609 1.00 3.94 H new ATOM 0 HH22 ARG B 22 -8.620 2.313 5.036 1.00 3.94 H new ATOM 657 N GLY B 23 -12.419 2.052 0.997 1.00 0.76 N ATOM 658 CA GLY B 23 -12.734 0.887 1.924 1.00 1.22 C ATOM 659 C GLY B 23 -11.628 0.066 2.627 1.00 1.45 C ATOM 660 O GLY B 23 -11.790 -0.111 3.809 1.00 2.33 O ATOM 0 H GLY B 23 -12.105 1.752 0.074 1.00 0.76 H new ATOM 0 HA2 GLY B 23 -13.380 1.279 2.710 1.00 1.22 H new ATOM 0 HA3 GLY B 23 -13.329 0.180 1.346 1.00 1.22 H new ATOM 664 N PHE B 24 -10.600 -0.373 1.942 1.00 1.04 N ATOM 665 CA PHE B 24 -9.419 -1.209 2.470 1.00 1.30 C ATOM 666 C PHE B 24 -9.296 -2.574 1.679 1.00 1.00 C ATOM 667 O PHE B 24 -9.426 -3.661 2.209 1.00 1.26 O ATOM 668 CB PHE B 24 -9.557 -1.590 4.029 1.00 1.83 C ATOM 669 CG PHE B 24 -9.133 -0.507 5.058 1.00 1.68 C ATOM 670 CD1 PHE B 24 -7.824 -0.081 5.132 1.00 1.21 C ATOM 671 CD2 PHE B 24 -10.038 0.044 5.945 1.00 2.40 C ATOM 672 CE1 PHE B 24 -7.433 0.861 6.066 1.00 1.29 C ATOM 673 CE2 PHE B 24 -9.656 0.986 6.877 1.00 2.39 C ATOM 674 CZ PHE B 24 -8.349 1.398 6.940 1.00 1.72 C ATOM 0 H PHE B 24 -10.508 -0.176 0.945 1.00 1.04 H new ATOM 0 HA PHE B 24 -8.541 -0.579 2.328 1.00 1.30 H new ATOM 0 HB2 PHE B 24 -10.597 -1.853 4.223 1.00 1.83 H new ATOM 0 HB3 PHE B 24 -8.962 -2.484 4.213 1.00 1.83 H new ATOM 0 HD1 PHE B 24 -7.093 -0.489 4.450 1.00 1.21 H new ATOM 0 HD2 PHE B 24 -11.070 -0.271 5.907 1.00 2.40 H new ATOM 0 HE1 PHE B 24 -6.401 1.177 6.109 1.00 1.29 H new ATOM 0 HE2 PHE B 24 -10.386 1.399 7.557 1.00 2.39 H new ATOM 0 HZ PHE B 24 -8.043 2.135 7.667 1.00 1.72 H new ATOM 684 N PHE B 25 -9.024 -2.506 0.407 1.00 0.65 N ATOM 685 CA PHE B 25 -8.889 -3.746 -0.458 1.00 0.37 C ATOM 686 C PHE B 25 -7.577 -4.581 -0.247 1.00 0.42 C ATOM 687 O PHE B 25 -6.736 -4.697 -1.115 1.00 0.76 O ATOM 688 CB PHE B 25 -8.998 -3.278 -1.941 1.00 0.48 C ATOM 689 CG PHE B 25 -10.312 -2.558 -2.289 1.00 0.96 C ATOM 690 CD1 PHE B 25 -11.373 -2.433 -1.410 1.00 2.17 C ATOM 691 CD2 PHE B 25 -10.432 -2.008 -3.549 1.00 1.47 C ATOM 692 CE1 PHE B 25 -12.523 -1.773 -1.786 1.00 2.72 C ATOM 693 CE2 PHE B 25 -11.582 -1.348 -3.928 1.00 1.90 C ATOM 694 CZ PHE B 25 -12.630 -1.229 -3.046 1.00 2.25 C ATOM 0 H PHE B 25 -8.884 -1.629 -0.095 1.00 0.65 H new ATOM 0 HA PHE B 25 -9.684 -4.433 -0.168 1.00 0.37 H new ATOM 0 HB2 PHE B 25 -8.164 -2.611 -2.160 1.00 0.48 H new ATOM 0 HB3 PHE B 25 -8.891 -4.146 -2.591 1.00 0.48 H new ATOM 0 HD1 PHE B 25 -11.299 -2.857 -0.419 1.00 2.17 H new ATOM 0 HD2 PHE B 25 -9.614 -2.096 -4.248 1.00 1.47 H new ATOM 0 HE1 PHE B 25 -13.343 -1.682 -1.089 1.00 2.72 H new ATOM 0 HE2 PHE B 25 -11.659 -0.924 -4.918 1.00 1.90 H new ATOM 0 HZ PHE B 25 -13.532 -0.712 -3.340 1.00 2.25 H new ATOM 704 N TYR B 26 -7.432 -5.142 0.917 1.00 0.64 N ATOM 705 CA TYR B 26 -6.232 -5.987 1.304 1.00 0.68 C ATOM 706 C TYR B 26 -5.617 -7.038 0.259 1.00 0.84 C ATOM 707 O TYR B 26 -5.953 -7.075 -0.905 1.00 1.99 O ATOM 708 CB TYR B 26 -6.705 -6.639 2.656 1.00 1.60 C ATOM 709 CG TYR B 26 -5.515 -7.169 3.460 1.00 2.04 C ATOM 710 CD1 TYR B 26 -4.664 -6.283 4.089 1.00 1.51 C ATOM 711 CD2 TYR B 26 -5.260 -8.521 3.556 1.00 3.17 C ATOM 712 CE1 TYR B 26 -3.570 -6.746 4.802 1.00 2.02 C ATOM 713 CE2 TYR B 26 -4.165 -8.970 4.270 1.00 3.69 C ATOM 714 CZ TYR B 26 -3.323 -8.090 4.889 1.00 3.10 C ATOM 715 OH TYR B 26 -2.240 -8.577 5.577 1.00 3.71 O ATOM 0 H TYR B 26 -8.122 -5.054 1.663 1.00 0.64 H new ATOM 0 HA TYR B 26 -5.350 -5.349 1.363 1.00 0.68 H new ATOM 0 HB2 TYR B 26 -7.248 -5.902 3.248 1.00 1.60 H new ATOM 0 HB3 TYR B 26 -7.398 -7.454 2.447 1.00 1.60 H new ATOM 0 HD1 TYR B 26 -4.852 -5.221 4.025 1.00 1.51 H new ATOM 0 HD2 TYR B 26 -5.916 -9.230 3.073 1.00 3.17 H new ATOM 0 HE1 TYR B 26 -2.910 -6.045 5.291 1.00 2.02 H new ATOM 0 HE2 TYR B 26 -3.972 -10.030 4.339 1.00 3.69 H new ATOM 0 HH TYR B 26 -2.234 -9.556 5.527 1.00 3.71 H new ATOM 725 N THR B 27 -4.726 -7.863 0.749 1.00 1.50 N ATOM 726 CA THR B 27 -3.949 -8.977 0.037 1.00 2.07 C ATOM 727 C THR B 27 -3.550 -8.934 -1.467 1.00 2.14 C ATOM 728 O THR B 27 -4.169 -8.262 -2.268 1.00 2.41 O ATOM 729 CB THR B 27 -4.740 -10.315 0.296 1.00 2.37 C ATOM 730 OG1 THR B 27 -4.347 -11.277 -0.670 1.00 2.86 O ATOM 731 CG2 THR B 27 -6.221 -10.207 -0.008 1.00 1.66 C ATOM 0 H THR B 27 -4.467 -7.811 1.734 1.00 1.50 H new ATOM 0 HA THR B 27 -2.961 -8.852 0.480 1.00 2.07 H new ATOM 0 HB THR B 27 -4.542 -10.557 1.340 1.00 2.37 H new ATOM 0 HG1 THR B 27 -4.833 -12.114 -0.515 1.00 2.86 H new ATOM 0 HG21 THR B 27 -6.704 -11.163 0.192 1.00 1.66 H new ATOM 0 HG22 THR B 27 -6.666 -9.437 0.621 1.00 1.66 H new ATOM 0 HG23 THR B 27 -6.359 -9.943 -1.057 1.00 1.66 H new ATOM 739 N PRO B 28 -2.488 -9.661 -1.800 1.00 2.77 N ATOM 740 CA PRO B 28 -2.126 -9.977 -3.238 1.00 3.69 C ATOM 741 C PRO B 28 -3.210 -9.915 -4.321 1.00 4.35 C ATOM 742 O PRO B 28 -2.976 -9.511 -5.438 1.00 5.55 O ATOM 743 CB PRO B 28 -1.462 -11.348 -3.104 1.00 3.80 C ATOM 744 CG PRO B 28 -0.560 -11.081 -1.888 1.00 3.97 C ATOM 745 CD PRO B 28 -1.500 -10.359 -0.907 1.00 3.39 C ATOM 0 HA PRO B 28 -1.499 -9.183 -3.643 1.00 3.69 H new ATOM 0 HB2 PRO B 28 -2.183 -12.146 -2.923 1.00 3.80 H new ATOM 0 HB3 PRO B 28 -0.895 -11.626 -3.992 1.00 3.80 H new ATOM 0 HG2 PRO B 28 -0.170 -12.007 -1.465 1.00 3.97 H new ATOM 0 HG3 PRO B 28 0.299 -10.464 -2.151 1.00 3.97 H new ATOM 0 HD2 PRO B 28 -1.995 -11.062 -0.237 1.00 3.39 H new ATOM 0 HD3 PRO B 28 -0.957 -9.651 -0.281 1.00 3.39 H new ATOM 753 N LYS B 29 -4.358 -10.330 -3.891 1.00 3.79 N ATOM 754 CA LYS B 29 -5.658 -10.415 -4.663 1.00 4.75 C ATOM 755 C LYS B 29 -5.698 -10.353 -6.229 1.00 6.36 C ATOM 756 O LYS B 29 -6.308 -11.180 -6.872 1.00 6.77 O ATOM 757 CB LYS B 29 -6.541 -9.294 -4.012 1.00 4.38 C ATOM 758 CG LYS B 29 -6.166 -7.914 -4.592 1.00 5.54 C ATOM 759 CD LYS B 29 -7.016 -6.845 -3.891 1.00 5.85 C ATOM 760 CE LYS B 29 -6.302 -5.513 -3.896 1.00 5.85 C ATOM 761 NZ LYS B 29 -5.092 -5.704 -3.056 1.00 4.58 N ATOM 0 H LYS B 29 -4.471 -10.652 -2.930 1.00 3.79 H new ATOM 0 HA LYS B 29 -6.001 -11.445 -4.569 1.00 4.75 H new ATOM 0 HB2 LYS B 29 -7.596 -9.499 -4.196 1.00 4.38 H new ATOM 0 HB3 LYS B 29 -6.400 -9.292 -2.931 1.00 4.38 H new ATOM 0 HG2 LYS B 29 -5.105 -7.715 -4.440 1.00 5.54 H new ATOM 0 HG3 LYS B 29 -6.343 -7.894 -5.667 1.00 5.54 H new ATOM 0 HD2 LYS B 29 -7.978 -6.750 -4.394 1.00 5.85 H new ATOM 0 HD3 LYS B 29 -7.221 -7.150 -2.865 1.00 5.85 H new ATOM 0 HE2 LYS B 29 -6.032 -5.217 -4.910 1.00 5.85 H new ATOM 0 HE3 LYS B 29 -6.939 -4.726 -3.493 1.00 5.85 H new ATOM 0 HZ1 LYS B 29 -4.312 -5.129 -3.435 1.00 4.58 H new ATOM 0 HZ2 LYS B 29 -5.297 -5.410 -2.080 1.00 4.58 H new ATOM 0 HZ3 LYS B 29 -4.818 -6.707 -3.065 1.00 4.58 H new ATOM 775 N THR B 30 -5.040 -9.365 -6.741 1.00 7.35 N ATOM 776 CA THR B 30 -4.862 -8.988 -8.209 1.00 9.02 C ATOM 777 C THR B 30 -5.151 -7.506 -8.511 1.00 9.90 C ATOM 778 O THR B 30 -4.902 -6.603 -7.726 1.00 9.85 O ATOM 779 CB THR B 30 -5.792 -9.813 -9.155 1.00 9.98 C ATOM 780 OG1 THR B 30 -5.492 -9.291 -10.438 1.00 11.40 O ATOM 781 CG2 THR B 30 -7.267 -9.422 -9.084 1.00 10.46 C ATOM 0 H THR B 30 -4.548 -8.708 -6.135 1.00 7.35 H new ATOM 0 HA THR B 30 -3.811 -9.207 -8.396 1.00 9.02 H new ATOM 0 HB THR B 30 -5.647 -10.868 -8.923 1.00 9.98 H new ATOM 0 HG1 THR B 30 -6.032 -9.752 -11.113 1.00 11.40 H new ATOM 0 HG21 THR B 30 -7.842 -10.043 -9.771 1.00 10.46 H new ATOM 0 HG22 THR B 30 -7.634 -9.570 -8.068 1.00 10.46 H new ATOM 0 HG23 THR B 30 -7.379 -8.374 -9.362 1.00 10.46 H new TER 789 THR B 30