USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 372 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: B 28 LYS NZ :NH3+ -146:sc= -10.5! (180deg=-11.8!) USER MOD Set 1.2: B 29 THR OG1 : rot 180:sc= 0.899 USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= -2.21 F(o=-6.2!,f=-3.3) USER MOD Set 2.2: A 9 SER OG : rot 76:sc= 0.941 USER MOD Set 2.3: A 15 GLN :FLIP amide:sc= -2.87 F(o=-5.5!,f=-3.3) USER MOD Set 2.4: A 19 TYR OH : rot 30:sc= 0.863 USER MOD Set 3.1: A 14 TYR OH : rot 1:sc= 0.9 USER MOD Set 3.2: B 1 PHE N :NH3+ -104:sc= 0.919 (180deg=-1.41!) USER MOD Set 3.3: B 3 ASN : amide:sc= 0.806 K(o=2.6,f=-6.8!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= -6.22! (180deg=-11!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 130:sc= -0.835 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.337 F(o=-2.7!,f=-0.34) USER MOD Single : A 21 ASN : amide:sc= -2.3! C(o=-2.3!,f=-9.7!) USER MOD Single : B 4 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -1.46 K(o=-1.5,f=-5.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.576 USER MOD Single : B 10 HIS : no HE2:sc= 0.156 K(o=0.16,f=-2.5!) USER MOD Single : B 16 TYR OH : rot 177:sc= 0.694 USER MOD Single : B 25 TYR OH : rot 38:sc= -3.23 USER MOD Single : B 26 THR OG1 : rot -69:sc= 0.555 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.041 -6.305 -8.503 1.00 0.84 N ATOM 2 CA GLY A 1 5.535 -6.177 -8.464 1.00 1.07 C ATOM 3 C GLY A 1 4.990 -5.306 -7.295 1.00 0.87 C ATOM 4 O GLY A 1 5.718 -4.952 -6.394 1.00 0.77 O ATOM 0 H1 GLY A 1 7.397 -5.943 -9.411 1.00 0.84 H new ATOM 0 H2 GLY A 1 7.456 -5.755 -7.724 1.00 0.84 H new ATOM 0 H3 GLY A 1 7.307 -7.305 -8.401 1.00 0.84 H new ATOM 0 HA2 GLY A 1 5.195 -5.750 -9.407 1.00 1.07 H new ATOM 0 HA3 GLY A 1 5.100 -7.174 -8.391 1.00 1.07 H new ATOM 10 N ILE A 2 3.725 -4.959 -7.324 1.00 0.84 N ATOM 11 CA ILE A 2 3.105 -4.108 -6.229 1.00 0.65 C ATOM 12 C ILE A 2 3.505 -4.360 -4.746 1.00 0.60 C ATOM 13 O ILE A 2 3.992 -3.469 -4.080 1.00 0.51 O ATOM 14 CB ILE A 2 1.535 -4.213 -6.392 1.00 0.59 C ATOM 15 CG1 ILE A 2 0.860 -3.472 -5.198 1.00 0.81 C ATOM 16 CG2 ILE A 2 1.051 -5.689 -6.413 1.00 0.88 C ATOM 17 CD1 ILE A 2 -0.643 -3.243 -5.455 1.00 1.55 C ATOM 0 H ILE A 2 3.078 -5.228 -8.065 1.00 0.84 H new ATOM 0 HA ILE A 2 3.518 -3.113 -6.392 1.00 0.65 H new ATOM 0 HB ILE A 2 1.259 -3.759 -7.344 1.00 0.59 H new ATOM 0 HG12 ILE A 2 0.990 -4.055 -4.286 1.00 0.81 H new ATOM 0 HG13 ILE A 2 1.353 -2.513 -5.037 1.00 0.81 H new ATOM 0 HG21 ILE A 2 -0.033 -5.715 -6.526 1.00 0.88 H new ATOM 0 HG22 ILE A 2 1.516 -6.213 -7.248 1.00 0.88 H new ATOM 0 HG23 ILE A 2 1.330 -6.177 -5.479 1.00 0.88 H new ATOM 0 HD11 ILE A 2 -1.083 -2.724 -4.603 1.00 1.55 H new ATOM 0 HD12 ILE A 2 -0.771 -2.639 -6.353 1.00 1.55 H new ATOM 0 HD13 ILE A 2 -1.139 -4.204 -5.590 1.00 1.55 H new ATOM 29 N VAL A 3 3.310 -5.545 -4.234 1.00 0.66 N ATOM 30 CA VAL A 3 3.695 -5.780 -2.797 1.00 0.61 C ATOM 31 C VAL A 3 5.167 -5.531 -2.553 1.00 0.55 C ATOM 32 O VAL A 3 5.479 -4.529 -1.949 1.00 0.20 O ATOM 33 CB VAL A 3 3.271 -7.209 -2.458 1.00 0.79 C ATOM 34 CG1 VAL A 3 3.647 -7.528 -1.026 1.00 1.97 C ATOM 35 CG2 VAL A 3 1.750 -7.272 -2.507 1.00 1.46 C ATOM 0 H VAL A 3 2.913 -6.346 -4.725 1.00 0.66 H new ATOM 0 HA VAL A 3 3.189 -5.073 -2.140 1.00 0.61 H new ATOM 0 HB VAL A 3 3.748 -7.898 -3.155 1.00 0.79 H new ATOM 0 HG11 VAL A 3 3.343 -8.547 -0.788 1.00 1.97 H new ATOM 0 HG12 VAL A 3 4.726 -7.433 -0.903 1.00 1.97 H new ATOM 0 HG13 VAL A 3 3.143 -6.833 -0.354 1.00 1.97 H new ATOM 0 HG21 VAL A 3 1.420 -8.283 -2.268 1.00 1.46 H new ATOM 0 HG22 VAL A 3 1.333 -6.574 -1.781 1.00 1.46 H new ATOM 0 HG23 VAL A 3 1.407 -7.005 -3.506 1.00 1.46 H new ATOM 45 N GLU A 4 6.026 -6.416 -2.963 1.00 0.92 N ATOM 46 CA GLU A 4 7.510 -6.225 -2.797 1.00 0.87 C ATOM 47 C GLU A 4 7.818 -4.679 -2.951 1.00 0.71 C ATOM 48 O GLU A 4 8.569 -4.088 -2.191 1.00 0.59 O ATOM 49 CB GLU A 4 8.117 -7.143 -3.891 1.00 1.17 C ATOM 50 CG GLU A 4 7.448 -6.702 -5.230 1.00 0.74 C ATOM 51 CD GLU A 4 7.595 -7.594 -6.408 1.00 0.99 C ATOM 52 OE1 GLU A 4 8.663 -7.615 -6.966 1.00 1.73 O ATOM 53 OE2 GLU A 4 6.604 -8.190 -6.769 1.00 1.46 O ATOM 0 H GLU A 4 5.765 -7.290 -3.419 1.00 0.92 H new ATOM 0 HA GLU A 4 7.934 -6.498 -1.831 1.00 0.87 H new ATOM 0 HB2 GLU A 4 9.200 -7.032 -3.939 1.00 1.17 H new ATOM 0 HB3 GLU A 4 7.914 -8.193 -3.679 1.00 1.17 H new ATOM 0 HG2 GLU A 4 6.383 -6.568 -5.043 1.00 0.74 H new ATOM 0 HG3 GLU A 4 7.850 -5.725 -5.498 1.00 0.74 H new ATOM 60 N GLN A 5 7.201 -4.052 -3.940 1.00 0.76 N ATOM 61 CA GLN A 5 7.403 -2.591 -4.182 1.00 0.77 C ATOM 62 C GLN A 5 7.079 -1.861 -2.849 1.00 0.62 C ATOM 63 O GLN A 5 7.973 -1.266 -2.287 1.00 0.68 O ATOM 64 CB GLN A 5 6.484 -2.255 -5.402 1.00 1.00 C ATOM 65 CG GLN A 5 6.894 -0.917 -6.046 1.00 0.90 C ATOM 66 CD GLN A 5 6.402 0.217 -5.209 1.00 0.79 C ATOM 67 OE1 GLN A 5 7.163 0.700 -4.316 1.00 1.99 O flip ATOM 68 NE2 GLN A 5 5.300 0.684 -5.353 1.00 1.14 N flip ATOM 0 H GLN A 5 6.560 -4.505 -4.592 1.00 0.76 H new ATOM 0 HA GLN A 5 8.413 -2.273 -4.442 1.00 0.77 H new ATOM 0 HB2 GLN A 5 6.547 -3.054 -6.141 1.00 1.00 H new ATOM 0 HB3 GLN A 5 5.445 -2.203 -5.077 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.979 -0.866 -6.143 1.00 0.90 H new ATOM 0 HG3 GLN A 5 6.481 -0.845 -7.052 1.00 0.90 H new ATOM 0 HE21 GLN A 5 4.676 0.307 -6.066 1.00 1.14 H new ATOM 0 HE22 GLN A 5 4.992 1.456 -4.762 1.00 1.14 H new ATOM 77 N CYS A 6 5.876 -1.911 -2.360 1.00 0.42 N ATOM 78 CA CYS A 6 5.559 -1.214 -1.055 1.00 0.32 C ATOM 79 C CYS A 6 6.380 -1.773 0.136 1.00 0.31 C ATOM 80 O CYS A 6 6.923 -1.046 0.943 1.00 0.75 O ATOM 81 CB CYS A 6 4.038 -1.370 -0.815 1.00 0.33 C ATOM 82 SG CYS A 6 2.986 -0.059 -1.467 1.00 0.67 S ATOM 0 H CYS A 6 5.092 -2.398 -2.794 1.00 0.42 H new ATOM 0 HA CYS A 6 5.837 -0.162 -1.124 1.00 0.32 H new ATOM 0 HB2 CYS A 6 3.718 -2.315 -1.254 1.00 0.33 H new ATOM 0 HB3 CYS A 6 3.867 -1.443 0.259 1.00 0.33 H new ATOM 87 N CYS A 7 6.432 -3.064 0.203 1.00 0.18 N ATOM 88 CA CYS A 7 7.164 -3.823 1.259 1.00 0.19 C ATOM 89 C CYS A 7 8.600 -3.306 1.523 1.00 0.32 C ATOM 90 O CYS A 7 9.005 -3.146 2.657 1.00 0.51 O ATOM 91 CB CYS A 7 7.097 -5.256 0.774 1.00 0.30 C ATOM 92 SG CYS A 7 7.866 -6.551 1.778 1.00 0.63 S ATOM 0 H CYS A 7 5.967 -3.668 -0.475 1.00 0.18 H new ATOM 0 HA CYS A 7 6.713 -3.704 2.244 1.00 0.19 H new ATOM 0 HB2 CYS A 7 6.045 -5.514 0.651 1.00 0.30 H new ATOM 0 HB3 CYS A 7 7.552 -5.291 -0.216 1.00 0.30 H new ATOM 97 N THR A 8 9.333 -3.068 0.467 1.00 0.38 N ATOM 98 CA THR A 8 10.756 -2.546 0.585 1.00 0.63 C ATOM 99 C THR A 8 10.935 -1.099 0.109 1.00 0.70 C ATOM 100 O THR A 8 11.740 -0.357 0.629 1.00 0.84 O ATOM 101 CB THR A 8 11.717 -3.416 -0.235 1.00 0.70 C ATOM 102 OG1 THR A 8 11.715 -4.672 0.412 1.00 0.70 O ATOM 103 CG2 THR A 8 13.164 -3.020 -0.008 1.00 1.24 C ATOM 0 H THR A 8 9.014 -3.211 -0.491 1.00 0.38 H new ATOM 0 HA THR A 8 10.979 -2.584 1.651 1.00 0.63 H new ATOM 0 HB THR A 8 11.418 -3.360 -1.282 1.00 0.70 H new ATOM 0 HG1 THR A 8 12.313 -5.286 -0.064 1.00 0.70 H new ATOM 0 HG21 THR A 8 13.814 -3.659 -0.606 1.00 1.24 H new ATOM 0 HG22 THR A 8 13.307 -1.980 -0.302 1.00 1.24 H new ATOM 0 HG23 THR A 8 13.412 -3.136 1.047 1.00 1.24 H new ATOM 111 N SER A 9 10.199 -0.680 -0.876 1.00 0.66 N ATOM 112 CA SER A 9 10.334 0.722 -1.381 1.00 0.78 C ATOM 113 C SER A 9 9.663 1.722 -0.437 1.00 0.93 C ATOM 114 O SER A 9 9.190 1.368 0.619 1.00 2.02 O ATOM 115 CB SER A 9 9.646 0.946 -2.721 1.00 1.16 C ATOM 116 OG SER A 9 9.983 -0.158 -3.557 1.00 1.06 O ATOM 0 H SER A 9 9.503 -1.247 -1.360 1.00 0.66 H new ATOM 0 HA SER A 9 11.411 0.872 -1.463 1.00 0.78 H new ATOM 0 HB2 SER A 9 8.566 1.015 -2.592 1.00 1.16 H new ATOM 0 HB3 SER A 9 9.974 1.883 -3.170 1.00 1.16 H new ATOM 0 HG SER A 9 9.465 -0.944 -3.285 1.00 1.06 H new ATOM 122 N ILE A 10 9.634 2.957 -0.842 1.00 1.16 N ATOM 123 CA ILE A 10 9.014 4.025 -0.037 1.00 1.15 C ATOM 124 C ILE A 10 7.549 4.245 -0.485 1.00 1.04 C ATOM 125 O ILE A 10 7.187 4.989 -1.379 1.00 1.53 O ATOM 126 CB ILE A 10 9.948 5.221 -0.195 1.00 1.22 C ATOM 127 CG1 ILE A 10 11.025 5.154 0.893 1.00 1.07 C ATOM 128 CG2 ILE A 10 9.266 6.537 0.010 1.00 1.34 C ATOM 129 CD1 ILE A 10 11.920 3.932 0.730 1.00 1.22 C ATOM 0 H ILE A 10 10.029 3.274 -1.727 1.00 1.16 H new ATOM 0 HA ILE A 10 8.917 3.797 1.024 1.00 1.15 H new ATOM 0 HB ILE A 10 10.338 5.166 -1.211 1.00 1.22 H new ATOM 0 HG12 ILE A 10 11.634 6.057 0.858 1.00 1.07 H new ATOM 0 HG13 ILE A 10 10.550 5.128 1.874 1.00 1.07 H new ATOM 0 HG21 ILE A 10 9.987 7.344 -0.117 1.00 1.34 H new ATOM 0 HG22 ILE A 10 8.464 6.649 -0.720 1.00 1.34 H new ATOM 0 HG23 ILE A 10 8.849 6.578 1.016 1.00 1.34 H new ATOM 0 HD11 ILE A 10 12.670 3.922 1.521 1.00 1.22 H new ATOM 0 HD12 ILE A 10 11.315 3.027 0.792 1.00 1.22 H new ATOM 0 HD13 ILE A 10 12.416 3.971 -0.240 1.00 1.22 H new ATOM 141 N CYS A 11 6.739 3.530 0.231 1.00 0.61 N ATOM 142 CA CYS A 11 5.258 3.510 0.028 1.00 0.67 C ATOM 143 C CYS A 11 4.355 4.164 1.100 1.00 1.42 C ATOM 144 O CYS A 11 4.794 4.782 2.053 1.00 1.80 O ATOM 145 CB CYS A 11 4.940 2.013 -0.182 1.00 0.33 C ATOM 146 SG CYS A 11 3.228 1.402 -0.095 1.00 0.44 S ATOM 0 H CYS A 11 7.054 2.925 0.990 1.00 0.61 H new ATOM 0 HA CYS A 11 5.014 4.158 -0.814 1.00 0.67 H new ATOM 0 HB2 CYS A 11 5.329 1.738 -1.162 1.00 0.33 H new ATOM 0 HB3 CYS A 11 5.516 1.457 0.557 1.00 0.33 H new ATOM 151 N SER A 12 3.089 3.966 0.831 1.00 1.84 N ATOM 152 CA SER A 12 1.869 4.413 1.582 1.00 2.76 C ATOM 153 C SER A 12 0.971 5.095 0.517 1.00 1.91 C ATOM 154 O SER A 12 0.665 4.488 -0.492 1.00 1.50 O ATOM 155 CB SER A 12 2.307 5.389 2.720 1.00 3.97 C ATOM 156 OG SER A 12 1.094 5.826 3.323 1.00 4.80 O ATOM 0 H SER A 12 2.824 3.436 0.001 1.00 1.84 H new ATOM 0 HA SER A 12 1.325 3.602 2.067 1.00 2.76 H new ATOM 0 HB2 SER A 12 2.948 4.887 3.444 1.00 3.97 H new ATOM 0 HB3 SER A 12 2.874 6.230 2.321 1.00 3.97 H new ATOM 0 HG SER A 12 1.154 5.718 4.295 1.00 4.80 H new ATOM 162 N LEU A 13 0.568 6.301 0.750 1.00 1.70 N ATOM 163 CA LEU A 13 -0.298 7.091 -0.192 1.00 0.95 C ATOM 164 C LEU A 13 0.114 7.023 -1.680 1.00 0.75 C ATOM 165 O LEU A 13 -0.574 6.434 -2.469 1.00 0.62 O ATOM 166 CB LEU A 13 -0.335 8.600 0.211 1.00 0.99 C ATOM 167 CG LEU A 13 -1.151 8.894 1.485 1.00 1.72 C ATOM 168 CD1 LEU A 13 -0.589 8.216 2.725 1.00 2.94 C ATOM 169 CD2 LEU A 13 -1.157 10.399 1.721 1.00 0.79 C ATOM 0 H LEU A 13 0.811 6.810 1.600 1.00 1.70 H new ATOM 0 HA LEU A 13 -1.275 6.618 -0.098 1.00 0.95 H new ATOM 0 HB2 LEU A 13 0.687 8.950 0.359 1.00 0.99 H new ATOM 0 HB3 LEU A 13 -0.753 9.175 -0.615 1.00 0.99 H new ATOM 0 HG LEU A 13 -2.154 8.500 1.324 1.00 1.72 H new ATOM 0 HD11 LEU A 13 -1.209 8.463 3.587 1.00 2.94 H new ATOM 0 HD12 LEU A 13 -0.585 7.136 2.579 1.00 2.94 H new ATOM 0 HD13 LEU A 13 0.430 8.563 2.899 1.00 2.94 H new ATOM 0 HD21 LEU A 13 -1.731 10.624 2.620 1.00 0.79 H new ATOM 0 HD22 LEU A 13 -0.133 10.752 1.846 1.00 0.79 H new ATOM 0 HD23 LEU A 13 -1.611 10.900 0.866 1.00 0.79 H new ATOM 181 N TYR A 14 1.236 7.596 -2.051 1.00 1.27 N ATOM 182 CA TYR A 14 1.708 7.584 -3.504 1.00 1.63 C ATOM 183 C TYR A 14 1.309 6.259 -4.179 1.00 1.15 C ATOM 184 O TYR A 14 0.790 6.190 -5.278 1.00 1.27 O ATOM 185 CB TYR A 14 3.245 7.815 -3.481 1.00 2.35 C ATOM 186 CG TYR A 14 3.612 9.135 -2.773 1.00 2.53 C ATOM 187 CD1 TYR A 14 2.679 10.089 -2.394 1.00 2.47 C ATOM 188 CD2 TYR A 14 4.936 9.377 -2.500 1.00 3.04 C ATOM 189 CE1 TYR A 14 3.075 11.251 -1.757 1.00 2.90 C ATOM 190 CE2 TYR A 14 5.322 10.538 -1.865 1.00 3.30 C ATOM 191 CZ TYR A 14 4.404 11.477 -1.488 1.00 3.22 C ATOM 192 OH TYR A 14 4.823 12.623 -0.842 1.00 3.66 O ATOM 0 H TYR A 14 1.864 8.082 -1.410 1.00 1.27 H new ATOM 0 HA TYR A 14 1.238 8.371 -4.094 1.00 1.63 H new ATOM 0 HB2 TYR A 14 3.731 6.982 -2.973 1.00 2.35 H new ATOM 0 HB3 TYR A 14 3.626 7.831 -4.502 1.00 2.35 H new ATOM 0 HD1 TYR A 14 1.632 9.923 -2.599 1.00 2.47 H new ATOM 0 HD2 TYR A 14 5.682 8.650 -2.786 1.00 3.04 H new ATOM 0 HE1 TYR A 14 2.336 11.985 -1.469 1.00 2.90 H new ATOM 0 HE2 TYR A 14 6.369 10.708 -1.662 1.00 3.30 H new ATOM 0 HH TYR A 14 4.046 13.181 -0.628 1.00 3.66 H new ATOM 202 N GLN A 15 1.605 5.253 -3.396 1.00 0.93 N ATOM 203 CA GLN A 15 1.316 3.844 -3.764 1.00 0.61 C ATOM 204 C GLN A 15 -0.230 3.963 -3.751 1.00 0.12 C ATOM 205 O GLN A 15 -0.699 4.162 -4.843 1.00 0.86 O ATOM 206 CB GLN A 15 1.982 3.031 -2.654 1.00 0.92 C ATOM 207 CG GLN A 15 3.344 2.444 -3.197 1.00 0.79 C ATOM 208 CD GLN A 15 4.539 3.361 -3.222 1.00 1.16 C ATOM 209 OE1 GLN A 15 4.411 4.626 -3.127 1.00 2.09 O flip ATOM 210 NE2 GLN A 15 5.665 2.940 -3.328 1.00 1.47 N flip ATOM 0 H GLN A 15 2.051 5.361 -2.485 1.00 0.93 H new ATOM 0 HA GLN A 15 1.661 3.380 -4.688 1.00 0.61 H new ATOM 0 HB2 GLN A 15 2.163 3.660 -1.783 1.00 0.92 H new ATOM 0 HB3 GLN A 15 1.325 2.223 -2.332 1.00 0.92 H new ATOM 0 HG2 GLN A 15 3.600 1.575 -2.591 1.00 0.79 H new ATOM 0 HG3 GLN A 15 3.174 2.086 -4.212 1.00 0.79 H new ATOM 0 HE21 GLN A 15 5.829 1.936 -3.408 1.00 1.47 H new ATOM 0 HE22 GLN A 15 6.453 3.588 -3.338 1.00 1.47 H new ATOM 219 N LEU A 16 -0.999 3.835 -2.680 1.00 0.42 N ATOM 220 CA LEU A 16 -2.494 4.034 -2.837 1.00 1.01 C ATOM 221 C LEU A 16 -2.993 4.779 -4.077 1.00 1.28 C ATOM 222 O LEU A 16 -3.679 4.217 -4.896 1.00 1.78 O ATOM 223 CB LEU A 16 -3.044 4.832 -1.658 1.00 1.27 C ATOM 224 CG LEU A 16 -3.259 3.976 -0.515 1.00 2.03 C ATOM 225 CD1 LEU A 16 -2.502 4.594 0.671 1.00 1.68 C ATOM 226 CD2 LEU A 16 -4.760 3.966 -0.416 1.00 3.33 C ATOM 0 H LEU A 16 -0.675 3.611 -1.739 1.00 0.42 H new ATOM 0 HA LEU A 16 -2.845 3.005 -2.914 1.00 1.01 H new ATOM 0 HB2 LEU A 16 -2.348 5.628 -1.396 1.00 1.27 H new ATOM 0 HB3 LEU A 16 -3.982 5.309 -1.942 1.00 1.27 H new ATOM 0 HG LEU A 16 -2.890 2.952 -0.563 1.00 2.03 H new ATOM 0 HD11 LEU A 16 -2.642 3.973 1.555 1.00 1.68 H new ATOM 0 HD12 LEU A 16 -1.440 4.654 0.433 1.00 1.68 H new ATOM 0 HD13 LEU A 16 -2.887 5.595 0.866 1.00 1.68 H new ATOM 0 HD21 LEU A 16 -5.065 3.343 0.425 1.00 3.33 H new ATOM 0 HD22 LEU A 16 -5.121 4.983 -0.264 1.00 3.33 H new ATOM 0 HD23 LEU A 16 -5.183 3.565 -1.337 1.00 3.33 H new ATOM 238 N GLU A 17 -2.648 6.025 -4.184 1.00 1.19 N ATOM 239 CA GLU A 17 -3.077 6.833 -5.351 1.00 1.72 C ATOM 240 C GLU A 17 -2.917 5.942 -6.620 1.00 1.68 C ATOM 241 O GLU A 17 -3.822 5.728 -7.406 1.00 2.12 O ATOM 242 CB GLU A 17 -2.171 8.135 -5.390 1.00 1.91 C ATOM 243 CG GLU A 17 -1.947 8.816 -3.974 1.00 2.10 C ATOM 244 CD GLU A 17 -3.108 8.728 -2.992 1.00 1.25 C ATOM 245 OE1 GLU A 17 -4.071 9.416 -3.259 1.00 1.17 O ATOM 246 OE2 GLU A 17 -2.936 7.982 -2.043 1.00 2.33 O ATOM 0 H GLU A 17 -2.078 6.526 -3.502 1.00 1.19 H new ATOM 0 HA GLU A 17 -4.118 7.153 -5.295 1.00 1.72 H new ATOM 0 HB2 GLU A 17 -1.201 7.876 -5.813 1.00 1.91 H new ATOM 0 HB3 GLU A 17 -2.628 8.862 -6.062 1.00 1.91 H new ATOM 0 HG2 GLU A 17 -1.071 8.361 -3.510 1.00 2.10 H new ATOM 0 HG3 GLU A 17 -1.713 9.869 -4.134 1.00 2.10 H new ATOM 253 N ASN A 18 -1.719 5.451 -6.788 1.00 1.27 N ATOM 254 CA ASN A 18 -1.414 4.558 -7.949 1.00 1.22 C ATOM 255 C ASN A 18 -1.738 3.025 -7.703 1.00 0.97 C ATOM 256 O ASN A 18 -1.622 2.207 -8.593 1.00 1.13 O ATOM 257 CB ASN A 18 0.093 4.738 -8.241 1.00 1.25 C ATOM 258 CG ASN A 18 0.485 6.169 -8.563 1.00 1.67 C ATOM 259 OD1 ASN A 18 -0.318 7.154 -8.385 1.00 2.18 O flip ATOM 260 ND2 ASN A 18 1.573 6.449 -9.001 1.00 1.73 N flip ATOM 0 H ASN A 18 -0.930 5.630 -6.167 1.00 1.27 H new ATOM 0 HA ASN A 18 -2.053 4.843 -8.785 1.00 1.22 H new ATOM 0 HB2 ASN A 18 0.665 4.400 -7.377 1.00 1.25 H new ATOM 0 HB3 ASN A 18 0.371 4.097 -9.078 1.00 1.25 H new ATOM 0 HD21 ASN A 18 2.261 5.714 -9.167 1.00 1.73 H new ATOM 0 HD22 ASN A 18 1.806 7.421 -9.206 1.00 1.73 H new ATOM 267 N TYR A 19 -2.139 2.716 -6.499 1.00 0.69 N ATOM 268 CA TYR A 19 -2.486 1.337 -5.977 1.00 0.64 C ATOM 269 C TYR A 19 -3.834 1.186 -5.220 1.00 0.85 C ATOM 270 O TYR A 19 -4.024 0.209 -4.521 1.00 0.80 O ATOM 271 CB TYR A 19 -1.334 0.883 -5.014 1.00 0.43 C ATOM 272 CG TYR A 19 -0.004 0.459 -5.634 1.00 0.43 C ATOM 273 CD1 TYR A 19 0.196 0.280 -6.982 1.00 1.24 C ATOM 274 CD2 TYR A 19 1.052 0.232 -4.776 1.00 1.14 C ATOM 275 CE1 TYR A 19 1.425 -0.122 -7.456 1.00 1.53 C ATOM 276 CE2 TYR A 19 2.276 -0.169 -5.257 1.00 1.25 C ATOM 277 CZ TYR A 19 2.467 -0.348 -6.601 1.00 1.11 C ATOM 278 OH TYR A 19 3.691 -0.751 -7.076 1.00 1.51 O ATOM 0 H TYR A 19 -2.253 3.432 -5.782 1.00 0.69 H new ATOM 0 HA TYR A 19 -2.599 0.720 -6.868 1.00 0.64 H new ATOM 0 HB2 TYR A 19 -1.134 1.702 -4.324 1.00 0.43 H new ATOM 0 HB3 TYR A 19 -1.706 0.049 -4.419 1.00 0.43 H new ATOM 0 HD1 TYR A 19 -0.615 0.456 -7.673 1.00 1.24 H new ATOM 0 HD2 TYR A 19 0.916 0.371 -3.714 1.00 1.14 H new ATOM 0 HE1 TYR A 19 1.567 -0.261 -8.518 1.00 1.53 H new ATOM 0 HE2 TYR A 19 3.091 -0.344 -4.571 1.00 1.25 H new ATOM 0 HH TYR A 19 3.826 -0.392 -7.978 1.00 1.51 H new ATOM 288 N CYS A 20 -4.722 2.123 -5.335 1.00 1.13 N ATOM 289 CA CYS A 20 -6.030 1.992 -4.621 1.00 1.22 C ATOM 290 C CYS A 20 -6.930 1.019 -5.405 1.00 1.17 C ATOM 291 O CYS A 20 -6.522 0.576 -6.462 1.00 1.63 O ATOM 292 CB CYS A 20 -6.647 3.394 -4.561 1.00 1.44 C ATOM 293 SG CYS A 20 -8.373 3.445 -4.041 1.00 1.02 S ATOM 0 H CYS A 20 -4.608 2.973 -5.887 1.00 1.13 H new ATOM 0 HA CYS A 20 -5.910 1.598 -3.612 1.00 1.22 H new ATOM 0 HB2 CYS A 20 -6.059 4.005 -3.876 1.00 1.44 H new ATOM 0 HB3 CYS A 20 -6.566 3.853 -5.547 1.00 1.44 H new ATOM 298 N ASN A 21 -8.091 0.720 -4.878 1.00 0.74 N ATOM 299 CA ASN A 21 -9.054 -0.204 -5.559 1.00 0.59 C ATOM 300 C ASN A 21 -8.719 -1.685 -5.415 1.00 0.49 C ATOM 301 O ASN A 21 -7.728 -1.994 -4.796 1.00 1.48 O ATOM 302 CB ASN A 21 -9.131 0.191 -7.076 1.00 0.63 C ATOM 303 CG ASN A 21 -9.132 1.697 -7.272 1.00 1.42 C ATOM 304 OD1 ASN A 21 -10.143 2.356 -7.168 1.00 1.99 O ATOM 305 ND2 ASN A 21 -8.041 2.325 -7.550 1.00 2.19 N ATOM 306 OXT ASN A 21 -9.501 -2.465 -5.923 1.00 0.72 O ATOM 0 H ASN A 21 -8.420 1.085 -3.984 1.00 0.74 H new ATOM 0 HA ASN A 21 -10.018 -0.082 -5.064 1.00 0.59 H new ATOM 0 HB2 ASN A 21 -8.284 -0.243 -7.607 1.00 0.63 H new ATOM 0 HB3 ASN A 21 -10.034 -0.232 -7.516 1.00 0.63 H new ATOM 0 HD21 ASN A 21 -8.053 3.337 -7.673 1.00 2.19 H new ATOM 0 HD22 ASN A 21 -7.166 1.809 -7.647 1.00 2.19 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 5.745 12.680 1.859 1.00 2.03 N ATOM 315 CA PHE B 1 4.603 12.319 2.760 1.00 1.97 C ATOM 316 C PHE B 1 5.063 11.494 4.003 1.00 1.98 C ATOM 317 O PHE B 1 5.645 12.099 4.870 1.00 2.63 O ATOM 318 CB PHE B 1 3.541 11.509 1.935 1.00 1.81 C ATOM 319 CG PHE B 1 4.040 10.157 1.369 1.00 2.05 C ATOM 320 CD1 PHE B 1 5.351 9.838 1.046 1.00 2.92 C ATOM 321 CD2 PHE B 1 3.081 9.200 1.163 1.00 2.25 C ATOM 322 CE1 PHE B 1 5.665 8.597 0.533 1.00 3.85 C ATOM 323 CE2 PHE B 1 3.398 7.963 0.650 1.00 2.98 C ATOM 324 CZ PHE B 1 4.692 7.660 0.334 1.00 3.79 C ATOM 0 H1 PHE B 1 5.989 13.682 1.992 1.00 2.03 H new ATOM 0 H2 PHE B 1 6.569 12.089 2.090 1.00 2.03 H new ATOM 0 H3 PHE B 1 5.470 12.519 0.869 1.00 2.03 H new ATOM 0 HA PHE B 1 4.166 13.243 3.140 1.00 1.97 H new ATOM 0 HB2 PHE B 1 2.676 11.322 2.571 1.00 1.81 H new ATOM 0 HB3 PHE B 1 3.199 12.128 1.106 1.00 1.81 H new ATOM 0 HD1 PHE B 1 6.132 10.568 1.198 1.00 2.92 H new ATOM 0 HD2 PHE B 1 2.053 9.422 1.409 1.00 2.25 H new ATOM 0 HE1 PHE B 1 6.690 8.364 0.286 1.00 3.85 H new ATOM 0 HE2 PHE B 1 2.621 7.229 0.497 1.00 2.98 H new ATOM 0 HZ PHE B 1 4.943 6.690 -0.069 1.00 3.79 H new ATOM 336 N VAL B 2 4.835 10.208 4.093 1.00 1.92 N ATOM 337 CA VAL B 2 5.278 9.400 5.298 1.00 2.29 C ATOM 338 C VAL B 2 6.505 8.544 4.920 1.00 1.64 C ATOM 339 O VAL B 2 7.264 8.090 5.744 1.00 1.80 O ATOM 340 CB VAL B 2 4.074 8.520 5.738 1.00 3.20 C ATOM 341 CG1 VAL B 2 3.680 7.539 4.621 1.00 3.46 C ATOM 342 CG2 VAL B 2 4.452 7.674 6.966 1.00 3.68 C ATOM 0 H VAL B 2 4.354 9.665 3.377 1.00 1.92 H new ATOM 0 HA VAL B 2 5.575 10.044 6.126 1.00 2.29 H new ATOM 0 HB VAL B 2 3.247 9.193 5.966 1.00 3.20 H new ATOM 0 HG11 VAL B 2 2.836 6.933 4.950 1.00 3.46 H new ATOM 0 HG12 VAL B 2 3.400 8.098 3.728 1.00 3.46 H new ATOM 0 HG13 VAL B 2 4.525 6.890 4.392 1.00 3.46 H new ATOM 0 HG21 VAL B 2 3.600 7.063 7.263 1.00 3.68 H new ATOM 0 HG22 VAL B 2 5.293 7.027 6.717 1.00 3.68 H new ATOM 0 HG23 VAL B 2 4.731 8.332 7.789 1.00 3.68 H new ATOM 352 N ASN B 3 6.618 8.378 3.636 1.00 1.82 N ATOM 353 CA ASN B 3 7.697 7.607 2.953 1.00 1.97 C ATOM 354 C ASN B 3 8.578 6.535 3.678 1.00 1.62 C ATOM 355 O ASN B 3 9.734 6.760 3.971 1.00 1.94 O ATOM 356 CB ASN B 3 8.605 8.718 2.273 1.00 2.84 C ATOM 357 CG ASN B 3 8.555 10.027 3.036 1.00 3.29 C ATOM 358 OD1 ASN B 3 7.804 10.928 2.712 1.00 4.28 O ATOM 359 ND2 ASN B 3 9.313 10.195 4.054 1.00 3.03 N ATOM 0 H ASN B 3 5.949 8.780 2.979 1.00 1.82 H new ATOM 0 HA ASN B 3 7.159 6.912 2.309 1.00 1.97 H new ATOM 0 HB2 ASN B 3 9.635 8.365 2.223 1.00 2.84 H new ATOM 0 HB3 ASN B 3 8.273 8.882 1.248 1.00 2.84 H new ATOM 0 HD21 ASN B 3 9.280 11.071 4.576 1.00 3.03 H new ATOM 0 HD22 ASN B 3 9.950 9.453 4.343 1.00 3.03 H new ATOM 366 N GLN B 4 7.981 5.401 3.930 1.00 1.48 N ATOM 367 CA GLN B 4 8.646 4.245 4.606 1.00 1.17 C ATOM 368 C GLN B 4 8.215 2.960 3.861 1.00 1.36 C ATOM 369 O GLN B 4 7.853 3.020 2.703 1.00 2.58 O ATOM 370 CB GLN B 4 8.202 4.243 6.066 1.00 0.63 C ATOM 371 CG GLN B 4 8.845 5.457 6.795 1.00 1.31 C ATOM 372 CD GLN B 4 8.157 5.718 8.113 1.00 1.38 C ATOM 373 OE1 GLN B 4 8.206 4.964 9.052 1.00 1.49 O ATOM 374 NE2 GLN B 4 7.483 6.797 8.231 1.00 2.05 N ATOM 0 H GLN B 4 7.008 5.220 3.681 1.00 1.48 H new ATOM 0 HA GLN B 4 9.734 4.308 4.581 1.00 1.17 H new ATOM 0 HB2 GLN B 4 7.115 4.299 6.129 1.00 0.63 H new ATOM 0 HB3 GLN B 4 8.501 3.313 6.549 1.00 0.63 H new ATOM 0 HG2 GLN B 4 9.905 5.265 6.965 1.00 1.31 H new ATOM 0 HG3 GLN B 4 8.778 6.343 6.163 1.00 1.31 H new ATOM 0 HE21 GLN B 4 7.427 7.451 7.450 1.00 2.05 H new ATOM 0 HE22 GLN B 4 7.001 7.004 9.106 1.00 2.05 H new ATOM 383 N HIS B 5 8.236 1.845 4.527 1.00 0.20 N ATOM 384 CA HIS B 5 7.848 0.558 3.891 1.00 0.22 C ATOM 385 C HIS B 5 6.606 -0.195 4.436 1.00 0.28 C ATOM 386 O HIS B 5 6.284 -0.250 5.612 1.00 0.34 O ATOM 387 CB HIS B 5 9.073 -0.365 3.938 1.00 0.28 C ATOM 388 CG HIS B 5 10.280 0.508 3.833 1.00 0.66 C ATOM 389 ND1 HIS B 5 10.779 0.943 2.749 1.00 1.06 N ATOM 390 CD2 HIS B 5 11.052 1.028 4.819 1.00 1.03 C ATOM 391 CE1 HIS B 5 11.796 1.689 3.024 1.00 1.54 C ATOM 392 NE2 HIS B 5 12.011 1.775 4.312 1.00 1.57 N ATOM 0 H HIS B 5 8.511 1.768 5.506 1.00 0.20 H new ATOM 0 HA HIS B 5 7.527 0.833 2.886 1.00 0.22 H new ATOM 0 HB2 HIS B 5 9.090 -0.937 4.866 1.00 0.28 H new ATOM 0 HB3 HIS B 5 9.045 -1.085 3.120 1.00 0.28 H new ATOM 0 HD1 HIS B 5 10.432 0.736 1.812 1.00 1.06 H new ATOM 0 HD2 HIS B 5 10.901 0.854 5.874 1.00 1.03 H new ATOM 0 HE1 HIS B 5 12.399 2.185 2.278 1.00 1.54 H new ATOM 400 N LEU B 6 5.915 -0.784 3.512 1.00 0.47 N ATOM 401 CA LEU B 6 4.681 -1.556 3.831 1.00 0.67 C ATOM 402 C LEU B 6 4.585 -2.946 3.202 1.00 1.14 C ATOM 403 O LEU B 6 4.325 -3.062 2.026 1.00 2.55 O ATOM 404 CB LEU B 6 3.459 -0.750 3.397 1.00 0.54 C ATOM 405 CG LEU B 6 3.398 0.668 3.951 1.00 0.28 C ATOM 406 CD1 LEU B 6 4.277 1.615 3.134 1.00 0.92 C ATOM 407 CD2 LEU B 6 1.967 1.101 3.729 1.00 1.07 C ATOM 0 H LEU B 6 6.156 -0.765 2.521 1.00 0.47 H new ATOM 0 HA LEU B 6 4.722 -1.718 4.908 1.00 0.67 H new ATOM 0 HB2 LEU B 6 3.442 -0.700 2.308 1.00 0.54 H new ATOM 0 HB3 LEU B 6 2.561 -1.284 3.706 1.00 0.54 H new ATOM 0 HG LEU B 6 3.728 0.693 4.990 1.00 0.28 H new ATOM 0 HD11 LEU B 6 4.215 2.620 3.551 1.00 0.92 H new ATOM 0 HD12 LEU B 6 5.311 1.272 3.168 1.00 0.92 H new ATOM 0 HD13 LEU B 6 3.933 1.630 2.100 1.00 0.92 H new ATOM 0 HD21 LEU B 6 1.832 2.117 4.101 1.00 1.07 H new ATOM 0 HD22 LEU B 6 1.739 1.071 2.664 1.00 1.07 H new ATOM 0 HD23 LEU B 6 1.296 0.428 4.262 1.00 1.07 H new ATOM 419 N CYS B 7 4.796 -3.983 3.960 1.00 0.15 N ATOM 420 CA CYS B 7 4.700 -5.341 3.393 1.00 0.33 C ATOM 421 C CYS B 7 3.336 -5.939 3.810 1.00 0.65 C ATOM 422 O CYS B 7 2.628 -5.279 4.547 1.00 1.10 O ATOM 423 CB CYS B 7 5.873 -6.173 3.915 1.00 0.32 C ATOM 424 SG CYS B 7 6.334 -7.457 2.732 1.00 1.15 S ATOM 0 H CYS B 7 5.032 -3.942 4.952 1.00 0.15 H new ATOM 0 HA CYS B 7 4.755 -5.330 2.304 1.00 0.33 H new ATOM 0 HB2 CYS B 7 6.728 -5.524 4.104 1.00 0.32 H new ATOM 0 HB3 CYS B 7 5.604 -6.631 4.867 1.00 0.32 H new ATOM 429 N GLY B 8 3.002 -7.122 3.362 1.00 1.49 N ATOM 430 CA GLY B 8 1.670 -7.794 3.709 1.00 1.77 C ATOM 431 C GLY B 8 0.661 -6.947 4.519 1.00 1.52 C ATOM 432 O GLY B 8 -0.083 -6.177 3.944 1.00 1.46 O ATOM 0 H GLY B 8 3.600 -7.680 2.753 1.00 1.49 H new ATOM 0 HA2 GLY B 8 1.190 -8.100 2.780 1.00 1.77 H new ATOM 0 HA3 GLY B 8 1.883 -8.703 4.272 1.00 1.77 H new ATOM 436 N SER B 9 0.680 -7.109 5.816 1.00 1.43 N ATOM 437 CA SER B 9 -0.255 -6.341 6.733 1.00 1.24 C ATOM 438 C SER B 9 -0.190 -4.832 6.501 1.00 1.12 C ATOM 439 O SER B 9 -1.063 -4.247 5.897 1.00 0.96 O ATOM 440 CB SER B 9 0.116 -6.652 8.213 1.00 1.43 C ATOM 441 OG SER B 9 1.546 -6.544 8.285 1.00 2.19 O ATOM 0 H SER B 9 1.310 -7.749 6.299 1.00 1.43 H new ATOM 0 HA SER B 9 -1.273 -6.661 6.512 1.00 1.24 H new ATOM 0 HB2 SER B 9 -0.365 -5.949 8.893 1.00 1.43 H new ATOM 0 HB3 SER B 9 -0.216 -7.650 8.499 1.00 1.43 H new ATOM 0 HG SER B 9 1.842 -6.729 9.201 1.00 2.19 H new ATOM 447 N HIS B 10 0.873 -4.261 6.993 1.00 1.18 N ATOM 448 CA HIS B 10 1.154 -2.797 6.889 1.00 1.09 C ATOM 449 C HIS B 10 0.615 -2.214 5.562 1.00 0.83 C ATOM 450 O HIS B 10 -0.075 -1.215 5.510 1.00 0.66 O ATOM 451 CB HIS B 10 2.709 -2.610 7.014 1.00 1.36 C ATOM 452 CG HIS B 10 2.999 -1.253 7.650 1.00 0.85 C ATOM 453 ND1 HIS B 10 4.000 -0.465 7.421 1.00 0.96 N ATOM 454 CD2 HIS B 10 2.257 -0.593 8.607 1.00 0.32 C ATOM 455 CE1 HIS B 10 3.891 0.591 8.170 1.00 0.65 C ATOM 456 NE2 HIS B 10 2.822 0.553 8.922 1.00 0.47 N ATOM 0 H HIS B 10 1.598 -4.778 7.490 1.00 1.18 H new ATOM 0 HA HIS B 10 0.645 -2.254 7.685 1.00 1.09 H new ATOM 0 HB2 HIS B 10 3.136 -3.409 7.620 1.00 1.36 H new ATOM 0 HB3 HIS B 10 3.176 -2.672 6.031 1.00 1.36 H new ATOM 0 HD1 HIS B 10 4.754 -0.644 6.758 1.00 0.96 H new ATOM 0 HD2 HIS B 10 1.339 -0.965 9.038 1.00 0.32 H new ATOM 0 HE1 HIS B 10 4.601 1.405 8.171 1.00 0.65 H new ATOM 464 N LEU B 11 0.976 -2.921 4.532 1.00 0.87 N ATOM 465 CA LEU B 11 0.593 -2.576 3.130 1.00 0.77 C ATOM 466 C LEU B 11 -0.917 -2.522 2.915 1.00 0.61 C ATOM 467 O LEU B 11 -1.481 -1.460 2.651 1.00 0.48 O ATOM 468 CB LEU B 11 1.265 -3.643 2.237 1.00 0.90 C ATOM 469 CG LEU B 11 1.295 -3.191 0.788 1.00 0.84 C ATOM 470 CD1 LEU B 11 2.203 -4.110 -0.004 1.00 1.09 C ATOM 471 CD2 LEU B 11 -0.056 -3.325 0.133 1.00 0.91 C ATOM 0 H LEU B 11 1.547 -3.763 4.605 1.00 0.87 H new ATOM 0 HA LEU B 11 0.931 -1.570 2.881 1.00 0.77 H new ATOM 0 HB2 LEU B 11 2.281 -3.829 2.586 1.00 0.90 H new ATOM 0 HB3 LEU B 11 0.723 -4.585 2.318 1.00 0.90 H new ATOM 0 HG LEU B 11 1.626 -2.153 0.791 1.00 0.84 H new ATOM 0 HD11 LEU B 11 2.227 -3.789 -1.045 1.00 1.09 H new ATOM 0 HD12 LEU B 11 3.210 -4.072 0.411 1.00 1.09 H new ATOM 0 HD13 LEU B 11 1.826 -5.131 0.052 1.00 1.09 H new ATOM 0 HD21 LEU B 11 0.007 -2.992 -0.903 1.00 0.91 H new ATOM 0 HD22 LEU B 11 -0.372 -4.368 0.160 1.00 0.91 H new ATOM 0 HD23 LEU B 11 -0.782 -2.712 0.668 1.00 0.91 H new ATOM 483 N VAL B 12 -1.515 -3.683 3.045 1.00 0.71 N ATOM 484 CA VAL B 12 -2.986 -3.731 2.843 1.00 0.64 C ATOM 485 C VAL B 12 -3.641 -2.781 3.828 1.00 0.37 C ATOM 486 O VAL B 12 -4.384 -1.933 3.402 1.00 0.39 O ATOM 487 CB VAL B 12 -3.527 -5.203 3.033 1.00 0.87 C ATOM 488 CG1 VAL B 12 -2.858 -6.120 2.005 1.00 1.47 C ATOM 489 CG2 VAL B 12 -3.266 -5.797 4.422 1.00 0.34 C ATOM 0 H VAL B 12 -1.062 -4.568 3.274 1.00 0.71 H new ATOM 0 HA VAL B 12 -3.229 -3.424 1.826 1.00 0.64 H new ATOM 0 HB VAL B 12 -4.607 -5.141 2.903 1.00 0.87 H new ATOM 0 HG11 VAL B 12 -3.227 -7.138 2.131 1.00 1.47 H new ATOM 0 HG12 VAL B 12 -3.092 -5.771 0.999 1.00 1.47 H new ATOM 0 HG13 VAL B 12 -1.778 -6.105 2.152 1.00 1.47 H new ATOM 0 HG21 VAL B 12 -3.669 -6.809 4.467 1.00 0.34 H new ATOM 0 HG22 VAL B 12 -2.193 -5.826 4.610 1.00 0.34 H new ATOM 0 HG23 VAL B 12 -3.750 -5.180 5.179 1.00 0.34 H new ATOM 499 N GLU B 13 -3.366 -2.903 5.090 1.00 0.41 N ATOM 500 CA GLU B 13 -3.975 -1.995 6.117 1.00 0.41 C ATOM 501 C GLU B 13 -3.941 -0.545 5.646 1.00 0.32 C ATOM 502 O GLU B 13 -4.937 0.097 5.389 1.00 0.34 O ATOM 503 CB GLU B 13 -3.172 -2.187 7.406 1.00 0.55 C ATOM 504 CG GLU B 13 -3.938 -3.184 8.282 1.00 1.37 C ATOM 505 CD GLU B 13 -3.008 -3.855 9.284 1.00 1.57 C ATOM 506 OE1 GLU B 13 -2.225 -4.664 8.818 1.00 2.49 O ATOM 507 OE2 GLU B 13 -3.130 -3.520 10.444 1.00 1.09 O ATOM 0 H GLU B 13 -2.732 -3.606 5.470 1.00 0.41 H new ATOM 0 HA GLU B 13 -5.025 -2.237 6.284 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -2.173 -2.561 7.183 1.00 0.55 H new ATOM 0 HB3 GLU B 13 -3.048 -1.237 7.925 1.00 0.55 H new ATOM 0 HG2 GLU B 13 -4.738 -2.668 8.812 1.00 1.37 H new ATOM 0 HG3 GLU B 13 -4.408 -3.940 7.653 1.00 1.37 H new ATOM 514 N ALA B 14 -2.744 -0.069 5.526 1.00 0.32 N ATOM 515 CA ALA B 14 -2.500 1.321 5.083 1.00 0.42 C ATOM 516 C ALA B 14 -3.271 1.769 3.837 1.00 0.50 C ATOM 517 O ALA B 14 -4.102 2.661 3.876 1.00 0.55 O ATOM 518 CB ALA B 14 -1.053 1.414 4.841 1.00 0.62 C ATOM 0 H ALA B 14 -1.897 -0.603 5.723 1.00 0.32 H new ATOM 0 HA ALA B 14 -2.863 1.992 5.862 1.00 0.42 H new ATOM 0 HB1 ALA B 14 -0.804 2.422 4.509 1.00 0.62 H new ATOM 0 HB2 ALA B 14 -0.515 1.192 5.763 1.00 0.62 H new ATOM 0 HB3 ALA B 14 -0.766 0.697 4.072 1.00 0.62 H new ATOM 524 N LEU B 15 -3.004 1.140 2.723 1.00 0.59 N ATOM 525 CA LEU B 15 -3.726 1.577 1.560 1.00 0.86 C ATOM 526 C LEU B 15 -5.229 1.231 1.719 1.00 0.67 C ATOM 527 O LEU B 15 -6.113 1.803 1.105 1.00 0.51 O ATOM 528 CB LEU B 15 -2.701 0.962 0.482 1.00 1.51 C ATOM 529 CG LEU B 15 -3.323 0.299 -0.610 1.00 1.07 C ATOM 530 CD1 LEU B 15 -4.431 0.989 -1.398 1.00 3.49 C ATOM 531 CD2 LEU B 15 -2.249 -0.172 -1.567 1.00 0.44 C ATOM 0 H LEU B 15 -2.340 0.376 2.597 1.00 0.59 H new ATOM 0 HA LEU B 15 -3.920 2.614 1.284 1.00 0.86 H new ATOM 0 HB2 LEU B 15 -2.076 1.766 0.094 1.00 1.51 H new ATOM 0 HB3 LEU B 15 -2.039 0.259 0.988 1.00 1.51 H new ATOM 0 HG LEU B 15 -3.874 -0.498 -0.111 1.00 1.07 H new ATOM 0 HD11 LEU B 15 -4.780 0.327 -2.190 1.00 3.49 H new ATOM 0 HD12 LEU B 15 -5.260 1.225 -0.730 1.00 3.49 H new ATOM 0 HD13 LEU B 15 -4.046 1.909 -1.837 1.00 3.49 H new ATOM 0 HD21 LEU B 15 -2.712 -0.683 -2.411 1.00 0.44 H new ATOM 0 HD22 LEU B 15 -1.683 0.686 -1.929 1.00 0.44 H new ATOM 0 HD23 LEU B 15 -1.578 -0.858 -1.051 1.00 0.44 H new ATOM 543 N TYR B 16 -5.526 0.319 2.581 1.00 0.77 N ATOM 544 CA TYR B 16 -6.937 -0.024 2.774 1.00 0.70 C ATOM 545 C TYR B 16 -7.722 1.128 3.467 1.00 0.67 C ATOM 546 O TYR B 16 -8.842 1.471 3.139 1.00 0.73 O ATOM 547 CB TYR B 16 -7.031 -1.303 3.617 1.00 0.50 C ATOM 548 CG TYR B 16 -8.505 -1.533 3.641 1.00 1.03 C ATOM 549 CD1 TYR B 16 -9.046 -2.257 2.635 1.00 1.26 C ATOM 550 CD2 TYR B 16 -9.304 -0.988 4.604 1.00 2.02 C ATOM 551 CE1 TYR B 16 -10.388 -2.443 2.567 1.00 2.00 C ATOM 552 CE2 TYR B 16 -10.656 -1.168 4.545 1.00 2.89 C ATOM 553 CZ TYR B 16 -11.217 -1.904 3.519 1.00 2.78 C ATOM 554 OH TYR B 16 -12.568 -2.116 3.418 1.00 3.67 O ATOM 0 H TYR B 16 -4.858 -0.198 3.154 1.00 0.77 H new ATOM 0 HA TYR B 16 -7.388 -0.184 1.795 1.00 0.70 H new ATOM 0 HB2 TYR B 16 -6.493 -2.135 3.162 1.00 0.50 H new ATOM 0 HB3 TYR B 16 -6.620 -1.166 4.617 1.00 0.50 H new ATOM 0 HD1 TYR B 16 -8.405 -2.690 1.881 1.00 1.26 H new ATOM 0 HD2 TYR B 16 -8.868 -0.416 5.410 1.00 2.02 H new ATOM 0 HE1 TYR B 16 -10.808 -3.020 1.757 1.00 2.00 H new ATOM 0 HE2 TYR B 16 -11.290 -0.733 5.304 1.00 2.89 H new ATOM 0 HH TYR B 16 -13.021 -1.715 4.189 1.00 3.67 H new ATOM 564 N LEU B 17 -7.085 1.706 4.426 1.00 0.64 N ATOM 565 CA LEU B 17 -7.711 2.817 5.185 1.00 0.70 C ATOM 566 C LEU B 17 -7.623 4.095 4.345 1.00 0.68 C ATOM 567 O LEU B 17 -8.525 4.905 4.389 1.00 0.93 O ATOM 568 CB LEU B 17 -6.994 2.882 6.608 1.00 0.80 C ATOM 569 CG LEU B 17 -5.529 2.838 6.542 1.00 2.03 C ATOM 570 CD1 LEU B 17 -4.943 4.233 6.343 1.00 2.97 C ATOM 571 CD2 LEU B 17 -4.977 2.254 7.841 1.00 3.09 C ATOM 0 H LEU B 17 -6.142 1.457 4.726 1.00 0.64 H new ATOM 0 HA LEU B 17 -8.774 2.672 5.377 1.00 0.70 H new ATOM 0 HB2 LEU B 17 -7.297 3.799 7.114 1.00 0.80 H new ATOM 0 HB3 LEU B 17 -7.345 2.050 7.218 1.00 0.80 H new ATOM 0 HG LEU B 17 -5.248 2.215 5.693 1.00 2.03 H new ATOM 0 HD11 LEU B 17 -3.856 4.168 6.298 1.00 2.97 H new ATOM 0 HD12 LEU B 17 -5.320 4.657 5.412 1.00 2.97 H new ATOM 0 HD13 LEU B 17 -5.234 4.872 7.177 1.00 2.97 H new ATOM 0 HD21 LEU B 17 -3.889 2.221 7.792 1.00 3.09 H new ATOM 0 HD22 LEU B 17 -5.284 2.879 8.680 1.00 3.09 H new ATOM 0 HD23 LEU B 17 -5.364 1.245 7.980 1.00 3.09 H new ATOM 583 N VAL B 18 -6.561 4.266 3.600 1.00 0.40 N ATOM 584 CA VAL B 18 -6.489 5.508 2.765 1.00 0.36 C ATOM 585 C VAL B 18 -7.518 5.469 1.598 1.00 0.41 C ATOM 586 O VAL B 18 -8.281 6.392 1.400 1.00 0.64 O ATOM 587 CB VAL B 18 -5.077 5.684 2.185 1.00 0.33 C ATOM 588 CG1 VAL B 18 -5.068 6.878 1.155 1.00 0.39 C ATOM 589 CG2 VAL B 18 -4.056 6.037 3.255 1.00 0.56 C ATOM 0 H VAL B 18 -5.768 3.629 3.531 1.00 0.40 H new ATOM 0 HA VAL B 18 -6.728 6.350 3.414 1.00 0.36 H new ATOM 0 HB VAL B 18 -4.814 4.734 1.720 1.00 0.33 H new ATOM 0 HG11 VAL B 18 -4.065 6.999 0.747 1.00 0.39 H new ATOM 0 HG12 VAL B 18 -5.766 6.665 0.345 1.00 0.39 H new ATOM 0 HG13 VAL B 18 -5.367 7.796 1.660 1.00 0.39 H new ATOM 0 HG21 VAL B 18 -3.074 6.151 2.797 1.00 0.56 H new ATOM 0 HG22 VAL B 18 -4.342 6.972 3.737 1.00 0.56 H new ATOM 0 HG23 VAL B 18 -4.019 5.241 3.999 1.00 0.56 H new ATOM 599 N CYS B 19 -7.518 4.397 0.848 1.00 0.36 N ATOM 600 CA CYS B 19 -8.474 4.258 -0.314 1.00 0.55 C ATOM 601 C CYS B 19 -8.844 2.776 -0.493 1.00 0.37 C ATOM 602 O CYS B 19 -9.018 2.274 -1.591 1.00 0.58 O ATOM 603 CB CYS B 19 -7.739 4.827 -1.518 1.00 1.05 C ATOM 604 SG CYS B 19 -8.629 5.177 -3.049 1.00 1.37 S ATOM 0 H CYS B 19 -6.895 3.601 0.985 1.00 0.36 H new ATOM 0 HA CYS B 19 -9.413 4.792 -0.165 1.00 0.55 H new ATOM 0 HB2 CYS B 19 -7.269 5.757 -1.199 1.00 1.05 H new ATOM 0 HB3 CYS B 19 -6.936 4.132 -1.764 1.00 1.05 H new ATOM 609 N GLY B 20 -8.974 2.098 0.612 1.00 0.54 N ATOM 610 CA GLY B 20 -9.323 0.641 0.547 1.00 0.49 C ATOM 611 C GLY B 20 -10.765 0.389 0.402 1.00 0.40 C ATOM 612 O GLY B 20 -11.132 -0.028 -0.679 1.00 0.49 O ATOM 0 H GLY B 20 -8.856 2.479 1.551 1.00 0.54 H new ATOM 0 HA2 GLY B 20 -8.797 0.187 -0.292 1.00 0.49 H new ATOM 0 HA3 GLY B 20 -8.965 0.149 1.452 1.00 0.49 H new ATOM 616 N GLU B 21 -11.450 0.647 1.485 1.00 0.67 N ATOM 617 CA GLU B 21 -12.945 0.493 1.635 1.00 0.95 C ATOM 618 C GLU B 21 -13.679 1.073 0.380 1.00 0.79 C ATOM 619 O GLU B 21 -14.373 2.070 0.378 1.00 1.18 O ATOM 620 CB GLU B 21 -13.257 1.212 2.966 1.00 1.65 C ATOM 621 CG GLU B 21 -14.446 0.493 3.682 1.00 2.87 C ATOM 622 CD GLU B 21 -14.189 0.450 5.178 1.00 3.73 C ATOM 623 OE1 GLU B 21 -14.450 1.444 5.823 1.00 3.67 O ATOM 624 OE2 GLU B 21 -13.723 -0.606 5.559 1.00 4.66 O ATOM 0 H GLU B 21 -11.004 0.984 2.338 1.00 0.67 H new ATOM 0 HA GLU B 21 -13.296 -0.538 1.678 1.00 0.95 H new ATOM 0 HB2 GLU B 21 -12.376 1.209 3.608 1.00 1.65 H new ATOM 0 HB3 GLU B 21 -13.510 2.255 2.777 1.00 1.65 H new ATOM 0 HG2 GLU B 21 -15.378 1.019 3.478 1.00 2.87 H new ATOM 0 HG3 GLU B 21 -14.560 -0.519 3.293 1.00 2.87 H new ATOM 631 N ARG B 22 -13.457 0.365 -0.690 1.00 0.97 N ATOM 632 CA ARG B 22 -13.990 0.660 -2.054 1.00 0.86 C ATOM 633 C ARG B 22 -13.697 -0.577 -2.980 1.00 0.58 C ATOM 634 O ARG B 22 -14.604 -1.054 -3.628 1.00 0.54 O ATOM 635 CB ARG B 22 -13.260 1.982 -2.430 1.00 1.13 C ATOM 636 CG ARG B 22 -13.821 2.723 -3.665 1.00 1.51 C ATOM 637 CD ARG B 22 -13.516 2.039 -5.020 1.00 2.06 C ATOM 638 NE ARG B 22 -12.050 2.225 -5.373 1.00 1.47 N ATOM 639 CZ ARG B 22 -11.178 2.719 -4.603 1.00 1.17 C ATOM 640 NH1 ARG B 22 -10.573 1.919 -3.863 1.00 1.65 N ATOM 641 NH2 ARG B 22 -10.978 3.951 -4.632 1.00 1.98 N ATOM 0 H ARG B 22 -12.879 -0.475 -0.670 1.00 0.97 H new ATOM 0 HA ARG B 22 -15.067 0.803 -2.142 1.00 0.86 H new ATOM 0 HB2 ARG B 22 -13.301 2.656 -1.574 1.00 1.13 H new ATOM 0 HB3 ARG B 22 -12.208 1.758 -2.609 1.00 1.13 H new ATOM 0 HG2 ARG B 22 -14.901 2.818 -3.556 1.00 1.51 H new ATOM 0 HG3 ARG B 22 -13.412 3.733 -3.683 1.00 1.51 H new ATOM 0 HD2 ARG B 22 -13.754 0.977 -4.963 1.00 2.06 H new ATOM 0 HD3 ARG B 22 -14.145 2.465 -5.802 1.00 2.06 H new ATOM 0 HE ARG B 22 -11.747 1.929 -6.301 1.00 1.47 H new ATOM 0 HH11 ARG B 22 -10.793 0.924 -3.900 1.00 1.65 H new ATOM 0 HH12 ARG B 22 -9.858 2.260 -3.220 1.00 1.65 H new ATOM 0 HH21 ARG B 22 -11.514 4.540 -5.269 1.00 1.98 H new ATOM 0 HH22 ARG B 22 -10.279 4.369 -4.018 1.00 1.98 H new ATOM 655 N GLY B 23 -12.468 -1.066 -3.051 1.00 0.40 N ATOM 656 CA GLY B 23 -12.157 -2.276 -3.930 1.00 0.18 C ATOM 657 C GLY B 23 -11.316 -3.169 -3.010 1.00 0.51 C ATOM 658 O GLY B 23 -11.803 -3.902 -2.177 1.00 1.49 O ATOM 0 H GLY B 23 -11.667 -0.688 -2.545 1.00 0.40 H new ATOM 0 HA2 GLY B 23 -13.066 -2.779 -4.259 1.00 0.18 H new ATOM 0 HA3 GLY B 23 -11.608 -1.991 -4.827 1.00 0.18 H new ATOM 662 N PHE B 24 -10.059 -3.010 -3.257 1.00 0.48 N ATOM 663 CA PHE B 24 -8.863 -3.624 -2.617 1.00 0.31 C ATOM 664 C PHE B 24 -8.027 -4.878 -3.050 1.00 0.34 C ATOM 665 O PHE B 24 -8.185 -5.987 -2.575 1.00 0.37 O ATOM 666 CB PHE B 24 -9.203 -3.803 -1.098 1.00 0.32 C ATOM 667 CG PHE B 24 -7.963 -3.201 -0.449 1.00 0.55 C ATOM 668 CD1 PHE B 24 -7.704 -1.866 -0.677 1.00 1.11 C ATOM 669 CD2 PHE B 24 -7.092 -3.922 0.326 1.00 0.77 C ATOM 670 CE1 PHE B 24 -6.619 -1.265 -0.157 1.00 1.43 C ATOM 671 CE2 PHE B 24 -5.994 -3.313 0.850 1.00 0.91 C ATOM 672 CZ PHE B 24 -5.762 -1.994 0.610 1.00 1.17 C ATOM 0 H PHE B 24 -9.772 -2.373 -4.000 1.00 0.48 H new ATOM 0 HA PHE B 24 -8.152 -2.892 -3.001 1.00 0.31 H new ATOM 0 HB2 PHE B 24 -10.114 -3.276 -0.815 1.00 0.32 H new ATOM 0 HB3 PHE B 24 -9.343 -4.850 -0.827 1.00 0.32 H new ATOM 0 HD1 PHE B 24 -8.386 -1.291 -1.286 1.00 1.11 H new ATOM 0 HD2 PHE B 24 -7.276 -4.968 0.520 1.00 0.77 H new ATOM 0 HE1 PHE B 24 -6.430 -0.218 -0.345 1.00 1.43 H new ATOM 0 HE2 PHE B 24 -5.304 -3.879 1.459 1.00 0.91 H new ATOM 0 HZ PHE B 24 -4.888 -1.520 1.033 1.00 1.17 H new ATOM 682 N TYR B 25 -7.135 -4.637 -3.963 1.00 0.87 N ATOM 683 CA TYR B 25 -6.148 -5.611 -4.588 1.00 1.17 C ATOM 684 C TYR B 25 -5.594 -6.856 -3.757 1.00 0.87 C ATOM 685 O TYR B 25 -4.922 -7.698 -4.316 1.00 1.56 O ATOM 686 CB TYR B 25 -4.973 -4.714 -5.073 1.00 1.63 C ATOM 687 CG TYR B 25 -4.363 -4.122 -3.800 1.00 1.34 C ATOM 688 CD1 TYR B 25 -4.887 -2.995 -3.210 1.00 1.61 C ATOM 689 CD2 TYR B 25 -3.302 -4.751 -3.203 1.00 1.56 C ATOM 690 CE1 TYR B 25 -4.350 -2.524 -2.035 1.00 1.44 C ATOM 691 CE2 TYR B 25 -2.775 -4.260 -2.016 1.00 1.27 C ATOM 692 CZ TYR B 25 -3.306 -3.160 -1.447 1.00 0.71 C ATOM 693 OH TYR B 25 -2.776 -2.732 -0.264 1.00 0.39 O ATOM 0 H TYR B 25 -7.030 -3.700 -4.353 1.00 0.87 H new ATOM 0 HA TYR B 25 -6.707 -6.150 -5.353 1.00 1.17 H new ATOM 0 HB2 TYR B 25 -4.237 -5.296 -5.628 1.00 1.63 H new ATOM 0 HB3 TYR B 25 -5.327 -3.929 -5.741 1.00 1.63 H new ATOM 0 HD1 TYR B 25 -5.719 -2.481 -3.669 1.00 1.61 H new ATOM 0 HD2 TYR B 25 -2.874 -5.632 -3.658 1.00 1.56 H new ATOM 0 HE1 TYR B 25 -4.764 -1.639 -1.575 1.00 1.44 H new ATOM 0 HE2 TYR B 25 -1.939 -4.760 -1.549 1.00 1.27 H new ATOM 0 HH TYR B 25 -3.495 -2.414 0.321 1.00 0.39 H new ATOM 703 N THR B 26 -5.861 -6.922 -2.477 1.00 0.44 N ATOM 704 CA THR B 26 -5.421 -8.037 -1.511 1.00 0.68 C ATOM 705 C THR B 26 -4.350 -9.124 -1.873 1.00 1.09 C ATOM 706 O THR B 26 -4.624 -10.290 -2.072 1.00 1.96 O ATOM 707 CB THR B 26 -6.705 -8.786 -1.032 1.00 1.66 C ATOM 708 OG1 THR B 26 -7.664 -8.739 -2.069 1.00 2.46 O ATOM 709 CG2 THR B 26 -7.423 -7.961 0.003 1.00 2.65 C ATOM 0 H THR B 26 -6.408 -6.200 -2.008 1.00 0.44 H new ATOM 0 HA THR B 26 -4.862 -7.447 -0.785 1.00 0.68 H new ATOM 0 HB THR B 26 -6.394 -9.777 -0.702 1.00 1.66 H new ATOM 0 HG1 THR B 26 -7.982 -7.819 -2.179 1.00 2.46 H new ATOM 0 HG21 THR B 26 -8.318 -8.489 0.333 1.00 2.65 H new ATOM 0 HG22 THR B 26 -6.765 -7.794 0.856 1.00 2.65 H new ATOM 0 HG23 THR B 26 -7.707 -7.002 -0.429 1.00 2.65 H new ATOM 717 N PRO B 27 -3.112 -8.682 -1.924 1.00 0.94 N ATOM 718 CA PRO B 27 -1.954 -9.400 -2.539 1.00 1.70 C ATOM 719 C PRO B 27 -0.827 -9.991 -1.610 1.00 1.28 C ATOM 720 O PRO B 27 -0.738 -9.775 -0.418 1.00 1.45 O ATOM 721 CB PRO B 27 -1.469 -8.327 -3.433 1.00 2.39 C ATOM 722 CG PRO B 27 -1.376 -7.185 -2.319 1.00 1.91 C ATOM 723 CD PRO B 27 -2.642 -7.372 -1.425 1.00 0.78 C ATOM 0 HA PRO B 27 -2.259 -10.344 -2.989 1.00 1.70 H new ATOM 0 HB2 PRO B 27 -0.510 -8.554 -3.898 1.00 2.39 H new ATOM 0 HB3 PRO B 27 -2.165 -8.089 -4.237 1.00 2.39 H new ATOM 0 HG2 PRO B 27 -0.463 -7.283 -1.732 1.00 1.91 H new ATOM 0 HG3 PRO B 27 -1.359 -6.194 -2.773 1.00 1.91 H new ATOM 0 HD2 PRO B 27 -2.403 -7.392 -0.362 1.00 0.78 H new ATOM 0 HD3 PRO B 27 -3.377 -6.581 -1.572 1.00 0.78 H new ATOM 731 N LYS B 28 0.028 -10.742 -2.248 1.00 1.46 N ATOM 732 CA LYS B 28 1.191 -11.416 -1.697 1.00 1.30 C ATOM 733 C LYS B 28 2.571 -10.843 -2.038 1.00 1.19 C ATOM 734 O LYS B 28 2.823 -10.076 -2.940 1.00 0.57 O ATOM 735 CB LYS B 28 1.195 -12.918 -2.176 1.00 1.81 C ATOM 736 CG LYS B 28 0.350 -13.834 -1.333 1.00 2.65 C ATOM 737 CD LYS B 28 0.711 -13.650 0.141 1.00 3.94 C ATOM 738 CE LYS B 28 2.058 -14.301 0.686 1.00 5.27 C ATOM 739 NZ LYS B 28 3.280 -13.840 -0.054 1.00 5.19 N ATOM 0 H LYS B 28 -0.071 -10.918 -3.248 1.00 1.46 H new ATOM 0 HA LYS B 28 1.070 -11.280 -0.622 1.00 1.30 H new ATOM 0 HB2 LYS B 28 0.841 -12.961 -3.206 1.00 1.81 H new ATOM 0 HB3 LYS B 28 2.221 -13.285 -2.176 1.00 1.81 H new ATOM 0 HG2 LYS B 28 -0.707 -13.617 -1.489 1.00 2.65 H new ATOM 0 HG3 LYS B 28 0.510 -14.870 -1.631 1.00 2.65 H new ATOM 0 HD2 LYS B 28 0.758 -12.579 0.338 1.00 3.94 H new ATOM 0 HD3 LYS B 28 -0.112 -14.048 0.735 1.00 3.94 H new ATOM 0 HE2 LYS B 28 2.169 -14.059 1.743 1.00 5.27 H new ATOM 0 HE3 LYS B 28 1.985 -15.386 0.613 1.00 5.27 H new ATOM 0 HZ1 LYS B 28 3.969 -14.617 -0.104 1.00 5.19 H new ATOM 0 HZ2 LYS B 28 3.014 -13.550 -1.017 1.00 5.19 H new ATOM 0 HZ3 LYS B 28 3.704 -13.033 0.446 1.00 5.19 H new ATOM 753 N THR B 29 3.358 -11.359 -1.165 1.00 2.08 N ATOM 754 CA THR B 29 4.809 -11.197 -1.008 1.00 2.65 C ATOM 755 C THR B 29 5.348 -12.643 -1.301 1.00 3.62 C ATOM 756 O THR B 29 4.692 -13.374 -2.030 1.00 4.03 O ATOM 757 CB THR B 29 5.226 -10.818 0.452 1.00 3.32 C ATOM 758 OG1 THR B 29 4.956 -11.979 1.233 1.00 4.84 O ATOM 759 CG2 THR B 29 4.360 -9.853 1.206 1.00 3.09 C ATOM 760 OXT THR B 29 6.383 -12.985 -0.773 1.00 4.28 O ATOM 0 H THR B 29 2.985 -11.981 -0.448 1.00 2.08 H new ATOM 0 HA THR B 29 5.190 -10.404 -1.651 1.00 2.65 H new ATOM 0 HB THR B 29 6.232 -10.415 0.337 1.00 3.32 H new ATOM 0 HG1 THR B 29 5.199 -11.809 2.167 1.00 4.84 H new ATOM 0 HG21 THR B 29 4.777 -9.690 2.200 1.00 3.09 H new ATOM 0 HG22 THR B 29 4.319 -8.905 0.669 1.00 3.09 H new ATOM 0 HG23 THR B 29 3.354 -10.262 1.297 1.00 3.09 H new TER 768 THR B 29