USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=15 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 3 ASN : amide:sc= -0.671 K(o=-0.36,f=-4!) USER MOD Set 1.2: B 4 GLN : amide:sc= 0.315 K(o=-0.36,f=-1.4) USER MOD Set 2.1: A 18 ASN : amide:sc= -1.22 K(o=-1.2,f=-3.3!) USER MOD Set 2.2: A 19 TYR OH : rot 108:sc= 0.0503 USER MOD Set 3.1: A 14 TYR OH : rot 30:sc= -0.78! USER MOD Set 3.2: B 1 PHE N :NH3+ 137:sc= -0.0274! (180deg=0.0239) USER MOD Set 4.1: A 1 GLY N :NH3+ 156:sc= 0.654 (180deg=-0.646!) USER MOD Set 4.2: A 5 GLN : amide:sc= -0.251 X(o=0.4,f=0.097) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.101 USER MOD Single : A 12 SER OG : rot 151:sc= 1.64 USER MOD Single : A 15 GLN :FLIP amide:sc= -15.1! C(o=-20!,f=-15!) USER MOD Single : A 21 ASN : amide:sc= -4.57! C(o=-4.6!,f=-11!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -2.15 F(o=-6.1!,f=-2.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0043 USER MOD Single : B 10 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-2.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot 144:sc= -5.79! USER MOD Single : B 26 THR OG1 : rot 63:sc= 0.509 USER MOD Single : B 28 LYS NZ :NH3+ 146:sc= -5.71! (180deg=-7.35!) USER MOD Single : B 29 THR OG1 : rot -52:sc= 0.503 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.270 -2.413 -8.168 1.00 3.62 N ATOM 2 CA GLY A 1 4.191 -1.466 -7.723 1.00 4.14 C ATOM 3 C GLY A 1 3.743 -1.917 -6.325 1.00 3.09 C ATOM 4 O GLY A 1 4.381 -2.786 -5.776 1.00 2.10 O ATOM 0 H1 GLY A 1 5.319 -2.420 -9.207 1.00 3.62 H new ATOM 0 H2 GLY A 1 6.184 -2.105 -7.780 1.00 3.62 H new ATOM 0 H3 GLY A 1 5.054 -3.371 -7.826 1.00 3.62 H new ATOM 0 HA2 GLY A 1 4.564 -0.442 -7.696 1.00 4.14 H new ATOM 0 HA3 GLY A 1 3.353 -1.482 -8.420 1.00 4.14 H new ATOM 10 N ILE A 2 2.711 -1.360 -5.758 1.00 3.45 N ATOM 11 CA ILE A 2 2.225 -1.766 -4.380 1.00 2.76 C ATOM 12 C ILE A 2 2.860 -2.944 -3.652 1.00 1.64 C ATOM 13 O ILE A 2 3.313 -2.778 -2.545 1.00 1.74 O ATOM 14 CB ILE A 2 0.668 -1.940 -4.525 1.00 3.00 C ATOM 15 CG1 ILE A 2 -0.064 -2.407 -3.233 1.00 2.97 C ATOM 16 CG2 ILE A 2 0.271 -2.837 -5.725 1.00 2.55 C ATOM 17 CD1 ILE A 2 0.019 -3.938 -2.950 1.00 3.25 C ATOM 0 H ILE A 2 2.160 -0.619 -6.192 1.00 3.45 H new ATOM 0 HA ILE A 2 2.550 -0.973 -3.707 1.00 2.76 H new ATOM 0 HB ILE A 2 0.320 -0.926 -4.720 1.00 3.00 H new ATOM 0 HG12 ILE A 2 0.355 -1.871 -2.381 1.00 2.97 H new ATOM 0 HG13 ILE A 2 -1.114 -2.121 -3.304 1.00 2.97 H new ATOM 0 HG21 ILE A 2 -0.815 -2.920 -5.774 1.00 2.55 H new ATOM 0 HG22 ILE A 2 0.643 -2.394 -6.649 1.00 2.55 H new ATOM 0 HG23 ILE A 2 0.705 -3.829 -5.597 1.00 2.55 H new ATOM 0 HD11 ILE A 2 -0.519 -4.168 -2.031 1.00 3.25 H new ATOM 0 HD12 ILE A 2 -0.428 -4.486 -3.779 1.00 3.25 H new ATOM 0 HD13 ILE A 2 1.063 -4.232 -2.842 1.00 3.25 H new ATOM 29 N VAL A 3 2.894 -4.083 -4.254 1.00 1.05 N ATOM 30 CA VAL A 3 3.502 -5.289 -3.610 1.00 0.55 C ATOM 31 C VAL A 3 4.945 -5.048 -3.095 1.00 0.38 C ATOM 32 O VAL A 3 5.186 -4.568 -1.991 1.00 0.42 O ATOM 33 CB VAL A 3 3.348 -6.384 -4.740 1.00 1.77 C ATOM 34 CG1 VAL A 3 3.902 -7.744 -4.375 1.00 1.63 C ATOM 35 CG2 VAL A 3 1.853 -6.637 -5.027 1.00 2.62 C ATOM 0 H VAL A 3 2.520 -4.246 -5.189 1.00 1.05 H new ATOM 0 HA VAL A 3 3.016 -5.595 -2.684 1.00 0.55 H new ATOM 0 HB VAL A 3 3.903 -5.978 -5.586 1.00 1.77 H new ATOM 0 HG11 VAL A 3 3.754 -8.432 -5.207 1.00 1.63 H new ATOM 0 HG12 VAL A 3 4.967 -7.657 -4.161 1.00 1.63 H new ATOM 0 HG13 VAL A 3 3.384 -8.123 -3.494 1.00 1.63 H new ATOM 0 HG21 VAL A 3 1.755 -7.393 -5.807 1.00 2.62 H new ATOM 0 HG22 VAL A 3 1.362 -6.987 -4.119 1.00 2.62 H new ATOM 0 HG23 VAL A 3 1.384 -5.710 -5.359 1.00 2.62 H new ATOM 45 N GLU A 4 5.883 -5.385 -3.923 1.00 0.54 N ATOM 46 CA GLU A 4 7.300 -5.200 -3.567 1.00 0.46 C ATOM 47 C GLU A 4 7.509 -3.706 -3.253 1.00 0.40 C ATOM 48 O GLU A 4 8.397 -3.353 -2.495 1.00 0.24 O ATOM 49 CB GLU A 4 8.185 -5.655 -4.774 1.00 0.58 C ATOM 50 CG GLU A 4 8.458 -4.470 -5.806 1.00 2.09 C ATOM 51 CD GLU A 4 7.229 -3.878 -6.452 1.00 2.75 C ATOM 52 OE1 GLU A 4 6.240 -4.559 -6.621 1.00 2.61 O ATOM 53 OE2 GLU A 4 7.305 -2.709 -6.789 1.00 3.66 O ATOM 0 H GLU A 4 5.721 -5.787 -4.846 1.00 0.54 H new ATOM 0 HA GLU A 4 7.580 -5.794 -2.697 1.00 0.46 H new ATOM 0 HB2 GLU A 4 9.136 -6.035 -4.401 1.00 0.58 H new ATOM 0 HB3 GLU A 4 7.693 -6.479 -5.292 1.00 0.58 H new ATOM 0 HG2 GLU A 4 8.994 -3.675 -5.287 1.00 2.09 H new ATOM 0 HG3 GLU A 4 9.118 -4.839 -6.591 1.00 2.09 H new ATOM 60 N GLN A 5 6.667 -2.865 -3.825 1.00 0.64 N ATOM 61 CA GLN A 5 6.818 -1.412 -3.587 1.00 0.76 C ATOM 62 C GLN A 5 6.634 -1.015 -2.116 1.00 0.69 C ATOM 63 O GLN A 5 7.514 -0.464 -1.486 1.00 0.68 O ATOM 64 CB GLN A 5 5.828 -0.748 -4.490 1.00 0.94 C ATOM 65 CG GLN A 5 6.238 0.761 -4.703 1.00 1.40 C ATOM 66 CD GLN A 5 6.398 1.005 -6.177 1.00 0.78 C ATOM 67 OE1 GLN A 5 6.016 1.997 -6.740 1.00 1.54 O ATOM 68 NE2 GLN A 5 6.966 0.130 -6.921 1.00 1.58 N ATOM 0 H GLN A 5 5.896 -3.132 -4.437 1.00 0.64 H new ATOM 0 HA GLN A 5 7.835 -1.091 -3.810 1.00 0.76 H new ATOM 0 HB2 GLN A 5 5.791 -1.265 -5.449 1.00 0.94 H new ATOM 0 HB3 GLN A 5 4.829 -0.807 -4.058 1.00 0.94 H new ATOM 0 HG2 GLN A 5 5.477 1.423 -4.289 1.00 1.40 H new ATOM 0 HG3 GLN A 5 7.169 0.979 -4.179 1.00 1.40 H new ATOM 0 HE21 GLN A 5 7.316 -0.737 -6.513 1.00 1.58 H new ATOM 0 HE22 GLN A 5 7.069 0.300 -7.921 1.00 1.58 H new ATOM 77 N CYS A 6 5.491 -1.339 -1.577 1.00 0.70 N ATOM 78 CA CYS A 6 5.261 -0.967 -0.156 1.00 0.70 C ATOM 79 C CYS A 6 6.059 -1.868 0.762 1.00 0.48 C ATOM 80 O CYS A 6 6.501 -1.405 1.794 1.00 0.55 O ATOM 81 CB CYS A 6 3.752 -1.051 0.127 1.00 0.92 C ATOM 82 SG CYS A 6 2.782 0.448 -0.140 1.00 0.83 S ATOM 0 H CYS A 6 4.728 -1.830 -2.043 1.00 0.70 H new ATOM 0 HA CYS A 6 5.600 0.052 0.031 1.00 0.70 H new ATOM 0 HB2 CYS A 6 3.334 -1.840 -0.498 1.00 0.92 H new ATOM 0 HB3 CYS A 6 3.619 -1.360 1.164 1.00 0.92 H new ATOM 87 N CYS A 7 6.250 -3.119 0.441 1.00 0.44 N ATOM 88 CA CYS A 7 7.054 -3.910 1.398 1.00 0.36 C ATOM 89 C CYS A 7 8.545 -3.479 1.429 1.00 0.31 C ATOM 90 O CYS A 7 9.064 -3.146 2.474 1.00 0.32 O ATOM 91 CB CYS A 7 6.941 -5.375 1.035 1.00 0.30 C ATOM 92 SG CYS A 7 7.858 -6.468 2.152 1.00 0.74 S ATOM 0 H CYS A 7 5.906 -3.600 -0.390 1.00 0.44 H new ATOM 0 HA CYS A 7 6.659 -3.731 2.398 1.00 0.36 H new ATOM 0 HB2 CYS A 7 5.890 -5.663 1.040 1.00 0.30 H new ATOM 0 HB3 CYS A 7 7.306 -5.519 0.018 1.00 0.30 H new ATOM 97 N THR A 8 9.207 -3.453 0.301 1.00 0.30 N ATOM 98 CA THR A 8 10.675 -3.047 0.292 1.00 0.30 C ATOM 99 C THR A 8 11.073 -1.848 -0.521 1.00 0.32 C ATOM 100 O THR A 8 11.901 -1.066 -0.121 1.00 0.21 O ATOM 101 CB THR A 8 11.580 -4.181 -0.231 1.00 0.71 C ATOM 102 OG1 THR A 8 12.788 -4.036 0.494 1.00 1.36 O ATOM 103 CG2 THR A 8 12.222 -3.971 -1.608 1.00 0.92 C ATOM 0 H THR A 8 8.815 -3.689 -0.611 1.00 0.30 H new ATOM 0 HA THR A 8 10.810 -2.802 1.345 1.00 0.30 H new ATOM 0 HB THR A 8 10.954 -5.072 -0.188 1.00 0.71 H new ATOM 0 HG1 THR A 8 13.422 -4.730 0.216 1.00 1.36 H new ATOM 0 HG21 THR A 8 12.833 -4.838 -1.861 1.00 0.92 H new ATOM 0 HG22 THR A 8 11.441 -3.846 -2.358 1.00 0.92 H new ATOM 0 HG23 THR A 8 12.849 -3.080 -1.585 1.00 0.92 H new ATOM 111 N SER A 9 10.495 -1.706 -1.661 1.00 0.73 N ATOM 112 CA SER A 9 10.852 -0.565 -2.521 1.00 1.08 C ATOM 113 C SER A 9 10.098 0.729 -2.303 1.00 1.26 C ATOM 114 O SER A 9 9.614 1.339 -3.233 1.00 1.95 O ATOM 115 CB SER A 9 10.677 -0.990 -3.927 1.00 1.52 C ATOM 116 OG SER A 9 11.548 -2.106 -4.104 1.00 1.62 O ATOM 0 H SER A 9 9.786 -2.334 -2.039 1.00 0.73 H new ATOM 0 HA SER A 9 11.880 -0.317 -2.255 1.00 1.08 H new ATOM 0 HB2 SER A 9 9.642 -1.266 -4.127 1.00 1.52 H new ATOM 0 HB3 SER A 9 10.930 -0.183 -4.614 1.00 1.52 H new ATOM 0 HG SER A 9 11.474 -2.436 -5.024 1.00 1.62 H new ATOM 122 N ILE A 10 10.060 1.083 -1.055 1.00 0.92 N ATOM 123 CA ILE A 10 9.374 2.338 -0.601 1.00 0.95 C ATOM 124 C ILE A 10 7.908 2.660 -1.053 1.00 0.89 C ATOM 125 O ILE A 10 7.435 2.276 -2.102 1.00 1.74 O ATOM 126 CB ILE A 10 10.434 3.388 -0.995 1.00 1.31 C ATOM 127 CG1 ILE A 10 10.999 4.132 0.212 1.00 0.99 C ATOM 128 CG2 ILE A 10 9.898 4.307 -2.042 1.00 2.18 C ATOM 129 CD1 ILE A 10 11.661 3.097 1.179 1.00 0.45 C ATOM 0 H ILE A 10 10.486 0.544 -0.301 1.00 0.92 H new ATOM 0 HA ILE A 10 9.113 2.276 0.456 1.00 0.95 H new ATOM 0 HB ILE A 10 11.282 2.857 -1.428 1.00 1.31 H new ATOM 0 HG12 ILE A 10 11.733 4.871 -0.110 1.00 0.99 H new ATOM 0 HG13 ILE A 10 10.206 4.674 0.726 1.00 0.99 H new ATOM 0 HG21 ILE A 10 10.660 5.040 -2.307 1.00 2.18 H new ATOM 0 HG22 ILE A 10 9.625 3.731 -2.926 1.00 2.18 H new ATOM 0 HG23 ILE A 10 9.017 4.821 -1.658 1.00 2.18 H new ATOM 0 HD11 ILE A 10 12.068 3.618 2.046 1.00 0.45 H new ATOM 0 HD12 ILE A 10 10.913 2.376 1.508 1.00 0.45 H new ATOM 0 HD13 ILE A 10 12.464 2.575 0.659 1.00 0.45 H new ATOM 141 N CYS A 11 7.210 3.401 -0.224 1.00 0.45 N ATOM 142 CA CYS A 11 5.782 3.777 -0.534 1.00 0.54 C ATOM 143 C CYS A 11 5.035 4.594 0.547 1.00 0.75 C ATOM 144 O CYS A 11 5.570 5.007 1.551 1.00 1.29 O ATOM 145 CB CYS A 11 4.946 2.520 -0.761 1.00 0.70 C ATOM 146 SG CYS A 11 3.968 1.890 0.626 1.00 1.30 S ATOM 0 H CYS A 11 7.565 3.766 0.660 1.00 0.45 H new ATOM 0 HA CYS A 11 5.880 4.412 -1.415 1.00 0.54 H new ATOM 0 HB2 CYS A 11 4.264 2.717 -1.588 1.00 0.70 H new ATOM 0 HB3 CYS A 11 5.618 1.725 -1.084 1.00 0.70 H new ATOM 151 N SER A 12 3.774 4.779 0.262 1.00 0.73 N ATOM 152 CA SER A 12 2.758 5.508 1.068 1.00 1.39 C ATOM 153 C SER A 12 1.735 6.104 0.067 1.00 0.70 C ATOM 154 O SER A 12 1.582 5.622 -1.038 1.00 0.29 O ATOM 155 CB SER A 12 3.430 6.653 1.918 1.00 2.46 C ATOM 156 OG SER A 12 2.378 7.186 2.721 1.00 3.34 O ATOM 0 H SER A 12 3.372 4.407 -0.599 1.00 0.73 H new ATOM 0 HA SER A 12 2.270 4.834 1.772 1.00 1.39 H new ATOM 0 HB2 SER A 12 4.238 6.262 2.536 1.00 2.46 H new ATOM 0 HB3 SER A 12 3.862 7.420 1.275 1.00 2.46 H new ATOM 0 HG SER A 12 2.750 7.537 3.557 1.00 3.34 H new ATOM 162 N LEU A 13 1.038 7.107 0.467 1.00 0.84 N ATOM 163 CA LEU A 13 -0.003 7.822 -0.356 1.00 0.27 C ATOM 164 C LEU A 13 0.057 7.518 -1.880 1.00 0.39 C ATOM 165 O LEU A 13 -0.722 6.734 -2.367 1.00 0.38 O ATOM 166 CB LEU A 13 0.171 9.349 -0.076 1.00 0.39 C ATOM 167 CG LEU A 13 0.077 9.685 1.432 1.00 0.97 C ATOM 168 CD1 LEU A 13 0.315 11.186 1.582 1.00 1.37 C ATOM 169 CD2 LEU A 13 -1.345 9.414 1.927 1.00 1.44 C ATOM 0 H LEU A 13 1.143 7.503 1.401 1.00 0.84 H new ATOM 0 HA LEU A 13 -0.987 7.462 -0.058 1.00 0.27 H new ATOM 0 HB2 LEU A 13 1.137 9.679 -0.460 1.00 0.39 H new ATOM 0 HB3 LEU A 13 -0.594 9.905 -0.618 1.00 0.39 H new ATOM 0 HG LEU A 13 0.798 9.089 1.991 1.00 0.97 H new ATOM 0 HD11 LEU A 13 0.256 11.460 2.635 1.00 1.37 H new ATOM 0 HD12 LEU A 13 1.303 11.438 1.196 1.00 1.37 H new ATOM 0 HD13 LEU A 13 -0.444 11.732 1.022 1.00 1.37 H new ATOM 0 HD21 LEU A 13 -1.412 9.650 2.989 1.00 1.44 H new ATOM 0 HD22 LEU A 13 -2.048 10.035 1.372 1.00 1.44 H new ATOM 0 HD23 LEU A 13 -1.590 8.363 1.773 1.00 1.44 H new ATOM 181 N TYR A 14 0.999 8.119 -2.549 1.00 0.65 N ATOM 182 CA TYR A 14 1.226 7.964 -4.037 1.00 0.92 C ATOM 183 C TYR A 14 1.017 6.503 -4.486 1.00 0.76 C ATOM 184 O TYR A 14 0.375 6.173 -5.464 1.00 0.84 O ATOM 185 CB TYR A 14 2.683 8.483 -4.336 1.00 1.27 C ATOM 186 CG TYR A 14 3.088 9.588 -3.338 1.00 1.76 C ATOM 187 CD1 TYR A 14 2.214 10.600 -2.987 1.00 1.92 C ATOM 188 CD2 TYR A 14 4.337 9.567 -2.764 1.00 2.40 C ATOM 189 CE1 TYR A 14 2.590 11.569 -2.074 1.00 2.56 C ATOM 190 CE2 TYR A 14 4.707 10.538 -1.854 1.00 2.89 C ATOM 191 CZ TYR A 14 3.840 11.539 -1.504 1.00 2.93 C ATOM 192 OH TYR A 14 4.226 12.498 -0.589 1.00 3.55 O ATOM 0 H TYR A 14 1.666 8.752 -2.107 1.00 0.65 H new ATOM 0 HA TYR A 14 0.502 8.547 -4.606 1.00 0.92 H new ATOM 0 HB2 TYR A 14 3.389 7.655 -4.274 1.00 1.27 H new ATOM 0 HB3 TYR A 14 2.734 8.870 -5.354 1.00 1.27 H new ATOM 0 HD1 TYR A 14 1.229 10.634 -3.429 1.00 1.92 H new ATOM 0 HD2 TYR A 14 5.034 8.785 -3.027 1.00 2.40 H new ATOM 0 HE1 TYR A 14 1.897 12.354 -1.808 1.00 2.56 H new ATOM 0 HE2 TYR A 14 5.692 10.508 -1.413 1.00 2.89 H new ATOM 0 HH TYR A 14 3.440 12.817 -0.098 1.00 3.55 H new ATOM 202 N GLN A 15 1.605 5.647 -3.702 1.00 0.61 N ATOM 203 CA GLN A 15 1.532 4.173 -3.935 1.00 0.48 C ATOM 204 C GLN A 15 0.058 3.791 -3.829 1.00 0.36 C ATOM 205 O GLN A 15 -0.543 3.288 -4.763 1.00 0.49 O ATOM 206 CB GLN A 15 2.312 3.485 -2.867 1.00 0.46 C ATOM 207 CG GLN A 15 1.988 1.963 -2.883 1.00 1.46 C ATOM 208 CD GLN A 15 3.125 1.247 -3.491 1.00 2.19 C ATOM 209 OE1 GLN A 15 4.006 0.838 -2.680 1.00 2.32 O flip ATOM 210 NE2 GLN A 15 3.253 1.045 -4.673 1.00 3.06 N flip ATOM 0 H GLN A 15 2.151 5.913 -2.883 1.00 0.61 H new ATOM 0 HA GLN A 15 1.938 3.890 -4.906 1.00 0.48 H new ATOM 0 HB2 GLN A 15 3.379 3.642 -3.024 1.00 0.46 H new ATOM 0 HB3 GLN A 15 2.067 3.909 -1.893 1.00 0.46 H new ATOM 0 HG2 GLN A 15 1.812 1.603 -1.869 1.00 1.46 H new ATOM 0 HG3 GLN A 15 1.076 1.776 -3.450 1.00 1.46 H new ATOM 0 HE21 GLN A 15 2.543 1.375 -5.327 1.00 3.06 H new ATOM 0 HE22 GLN A 15 4.072 0.544 -5.019 1.00 3.06 H new ATOM 219 N LEU A 16 -0.465 4.052 -2.653 1.00 0.23 N ATOM 220 CA LEU A 16 -1.893 3.717 -2.451 1.00 0.40 C ATOM 221 C LEU A 16 -2.675 4.274 -3.652 1.00 0.72 C ATOM 222 O LEU A 16 -3.252 3.496 -4.369 1.00 1.05 O ATOM 223 CB LEU A 16 -2.370 4.307 -1.040 1.00 0.30 C ATOM 224 CG LEU A 16 -1.677 3.543 0.139 1.00 0.50 C ATOM 225 CD1 LEU A 16 -0.282 3.979 0.438 1.00 1.08 C ATOM 226 CD2 LEU A 16 -2.458 3.723 1.394 1.00 0.76 C ATOM 0 H LEU A 16 0.021 4.467 -1.858 1.00 0.23 H new ATOM 0 HA LEU A 16 -2.071 2.642 -2.410 1.00 0.40 H new ATOM 0 HB2 LEU A 16 -2.130 5.369 -0.984 1.00 0.30 H new ATOM 0 HB3 LEU A 16 -3.453 4.220 -0.950 1.00 0.30 H new ATOM 0 HG LEU A 16 -1.640 2.506 -0.195 1.00 0.50 H new ATOM 0 HD11 LEU A 16 0.112 3.393 1.268 1.00 1.08 H new ATOM 0 HD12 LEU A 16 0.343 3.828 -0.442 1.00 1.08 H new ATOM 0 HD13 LEU A 16 -0.281 5.035 0.707 1.00 1.08 H new ATOM 0 HD21 LEU A 16 -1.968 3.188 2.207 1.00 0.76 H new ATOM 0 HD22 LEU A 16 -2.514 4.784 1.639 1.00 0.76 H new ATOM 0 HD23 LEU A 16 -3.465 3.329 1.256 1.00 0.76 H new ATOM 238 N GLU A 17 -2.662 5.550 -3.862 1.00 0.67 N ATOM 239 CA GLU A 17 -3.376 6.206 -5.003 1.00 0.96 C ATOM 240 C GLU A 17 -3.212 5.384 -6.332 1.00 1.01 C ATOM 241 O GLU A 17 -4.155 5.052 -7.024 1.00 1.28 O ATOM 242 CB GLU A 17 -2.768 7.645 -5.057 1.00 1.07 C ATOM 243 CG GLU A 17 -3.153 8.427 -3.741 1.00 0.88 C ATOM 244 CD GLU A 17 -2.433 9.766 -3.612 1.00 1.70 C ATOM 245 OE1 GLU A 17 -1.249 9.728 -3.322 1.00 2.66 O ATOM 246 OE2 GLU A 17 -3.116 10.749 -3.811 1.00 1.78 O ATOM 0 H GLU A 17 -2.162 6.207 -3.263 1.00 0.67 H new ATOM 0 HA GLU A 17 -4.457 6.251 -4.871 1.00 0.96 H new ATOM 0 HB2 GLU A 17 -1.684 7.590 -5.156 1.00 1.07 H new ATOM 0 HB3 GLU A 17 -3.142 8.177 -5.932 1.00 1.07 H new ATOM 0 HG2 GLU A 17 -4.230 8.597 -3.727 1.00 0.88 H new ATOM 0 HG3 GLU A 17 -2.917 7.809 -2.875 1.00 0.88 H new ATOM 253 N ASN A 18 -1.986 5.079 -6.658 1.00 0.84 N ATOM 254 CA ASN A 18 -1.633 4.286 -7.893 1.00 0.91 C ATOM 255 C ASN A 18 -2.121 2.803 -7.827 1.00 0.57 C ATOM 256 O ASN A 18 -2.278 2.146 -8.837 1.00 0.63 O ATOM 257 CB ASN A 18 -0.071 4.372 -8.026 1.00 1.09 C ATOM 258 CG ASN A 18 0.538 3.569 -9.176 1.00 2.26 C ATOM 259 OD1 ASN A 18 1.731 3.402 -9.293 1.00 2.96 O ATOM 260 ND2 ASN A 18 -0.172 3.023 -10.090 1.00 3.28 N ATOM 0 H ASN A 18 -1.176 5.354 -6.102 1.00 0.84 H new ATOM 0 HA ASN A 18 -2.138 4.701 -8.765 1.00 0.91 H new ATOM 0 HB2 ASN A 18 0.208 5.418 -8.149 1.00 1.09 H new ATOM 0 HB3 ASN A 18 0.375 4.031 -7.092 1.00 1.09 H new ATOM 0 HD21 ASN A 18 0.278 2.497 -10.839 1.00 3.28 H new ATOM 0 HD22 ASN A 18 -1.188 3.114 -10.069 1.00 3.28 H new ATOM 267 N TYR A 19 -2.360 2.335 -6.641 1.00 0.33 N ATOM 268 CA TYR A 19 -2.815 0.924 -6.396 1.00 0.57 C ATOM 269 C TYR A 19 -3.945 0.964 -5.355 1.00 0.67 C ATOM 270 O TYR A 19 -4.010 0.192 -4.416 1.00 0.82 O ATOM 271 CB TYR A 19 -1.589 0.141 -5.883 1.00 0.86 C ATOM 272 CG TYR A 19 -0.359 0.312 -6.795 1.00 1.34 C ATOM 273 CD1 TYR A 19 -0.294 -0.265 -8.042 1.00 2.71 C ATOM 274 CD2 TYR A 19 0.715 1.064 -6.367 1.00 1.20 C ATOM 275 CE1 TYR A 19 0.823 -0.088 -8.833 1.00 3.33 C ATOM 276 CE2 TYR A 19 1.821 1.236 -7.159 1.00 2.02 C ATOM 277 CZ TYR A 19 1.876 0.660 -8.389 1.00 2.87 C ATOM 278 OH TYR A 19 2.996 0.837 -9.155 1.00 3.68 O ATOM 0 H TYR A 19 -2.257 2.888 -5.790 1.00 0.33 H new ATOM 0 HA TYR A 19 -3.199 0.439 -7.294 1.00 0.57 H new ATOM 0 HB2 TYR A 19 -1.341 0.478 -4.876 1.00 0.86 H new ATOM 0 HB3 TYR A 19 -1.841 -0.917 -5.812 1.00 0.86 H new ATOM 0 HD1 TYR A 19 -1.120 -0.859 -8.404 1.00 2.71 H new ATOM 0 HD2 TYR A 19 0.684 1.525 -5.391 1.00 1.20 H new ATOM 0 HE1 TYR A 19 0.865 -0.545 -9.811 1.00 3.33 H new ATOM 0 HE2 TYR A 19 2.650 1.830 -6.805 1.00 2.02 H new ATOM 0 HH TYR A 19 3.023 1.759 -9.487 1.00 3.68 H new ATOM 288 N CYS A 20 -4.788 1.908 -5.597 1.00 1.03 N ATOM 289 CA CYS A 20 -5.976 2.181 -4.750 1.00 1.43 C ATOM 290 C CYS A 20 -7.261 1.605 -5.331 1.00 1.77 C ATOM 291 O CYS A 20 -7.276 1.259 -6.499 1.00 2.39 O ATOM 292 CB CYS A 20 -6.003 3.723 -4.656 1.00 1.80 C ATOM 293 SG CYS A 20 -7.459 4.646 -4.146 1.00 1.98 S ATOM 0 H CYS A 20 -4.701 2.540 -6.392 1.00 1.03 H new ATOM 0 HA CYS A 20 -5.909 1.703 -3.773 1.00 1.43 H new ATOM 0 HB2 CYS A 20 -5.202 4.006 -3.973 1.00 1.80 H new ATOM 0 HB3 CYS A 20 -5.728 4.098 -5.642 1.00 1.80 H new ATOM 298 N ASN A 21 -8.261 1.518 -4.491 1.00 1.61 N ATOM 299 CA ASN A 21 -9.609 1.036 -4.796 1.00 2.01 C ATOM 300 C ASN A 21 -9.601 -0.463 -4.747 1.00 2.03 C ATOM 301 O ASN A 21 -9.776 -0.836 -3.604 1.00 2.89 O ATOM 302 CB ASN A 21 -9.977 1.697 -6.176 1.00 1.98 C ATOM 303 CG ASN A 21 -9.496 3.150 -6.089 1.00 3.16 C ATOM 304 OD1 ASN A 21 -10.078 3.990 -5.429 1.00 3.97 O ATOM 305 ND2 ASN A 21 -8.417 3.502 -6.716 1.00 3.53 N ATOM 306 OXT ASN A 21 -9.434 -1.140 -5.741 1.00 1.47 O ATOM 0 H ASN A 21 -8.163 1.795 -3.514 1.00 1.61 H new ATOM 0 HA ASN A 21 -10.385 1.316 -4.084 1.00 2.01 H new ATOM 0 HB2 ASN A 21 -9.493 1.174 -7.001 1.00 1.98 H new ATOM 0 HB3 ASN A 21 -11.051 1.651 -6.357 1.00 1.98 H new ATOM 0 HD21 ASN A 21 -8.078 4.461 -6.648 1.00 3.53 H new ATOM 0 HD22 ASN A 21 -7.908 2.819 -7.277 1.00 3.53 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 4.883 11.738 1.716 1.00 1.34 N ATOM 315 CA PHE B 1 5.272 10.640 2.681 1.00 0.33 C ATOM 316 C PHE B 1 5.757 9.464 1.773 1.00 1.73 C ATOM 317 O PHE B 1 5.175 9.387 0.714 1.00 2.91 O ATOM 318 CB PHE B 1 3.985 10.342 3.506 1.00 0.73 C ATOM 319 CG PHE B 1 4.092 9.123 4.411 1.00 1.17 C ATOM 320 CD1 PHE B 1 5.273 8.482 4.709 1.00 1.66 C ATOM 321 CD2 PHE B 1 2.923 8.628 4.928 1.00 1.89 C ATOM 322 CE1 PHE B 1 5.281 7.367 5.500 1.00 2.32 C ATOM 323 CE2 PHE B 1 2.925 7.511 5.723 1.00 2.32 C ATOM 324 CZ PHE B 1 4.107 6.873 6.012 1.00 2.41 C ATOM 0 H1 PHE B 1 3.989 12.170 2.024 1.00 1.34 H new ATOM 0 H2 PHE B 1 5.629 12.462 1.696 1.00 1.34 H new ATOM 0 H3 PHE B 1 4.764 11.337 0.764 1.00 1.34 H new ATOM 0 HA PHE B 1 6.068 10.864 3.391 1.00 0.33 H new ATOM 0 HB2 PHE B 1 3.748 11.214 4.116 1.00 0.73 H new ATOM 0 HB3 PHE B 1 3.152 10.198 2.818 1.00 0.73 H new ATOM 0 HD1 PHE B 1 6.203 8.864 4.314 1.00 1.66 H new ATOM 0 HD2 PHE B 1 1.989 9.124 4.707 1.00 1.89 H new ATOM 0 HE1 PHE B 1 6.215 6.873 5.723 1.00 2.32 H new ATOM 0 HE2 PHE B 1 1.996 7.132 6.123 1.00 2.32 H new ATOM 0 HZ PHE B 1 4.112 5.991 6.636 1.00 2.41 H new ATOM 336 N VAL B 2 6.719 8.613 2.100 1.00 1.95 N ATOM 337 CA VAL B 2 7.124 7.517 1.149 1.00 3.42 C ATOM 338 C VAL B 2 8.099 6.535 1.825 1.00 2.87 C ATOM 339 O VAL B 2 8.158 5.351 1.564 1.00 3.44 O ATOM 340 CB VAL B 2 7.751 8.206 -0.064 1.00 5.00 C ATOM 341 CG1 VAL B 2 8.981 9.059 0.322 1.00 5.35 C ATOM 342 CG2 VAL B 2 8.222 7.169 -1.074 1.00 6.28 C ATOM 0 H VAL B 2 7.235 8.633 2.979 1.00 1.95 H new ATOM 0 HA VAL B 2 6.266 6.918 0.842 1.00 3.42 H new ATOM 0 HB VAL B 2 6.979 8.850 -0.485 1.00 5.00 H new ATOM 0 HG11 VAL B 2 9.393 9.529 -0.571 1.00 5.35 H new ATOM 0 HG12 VAL B 2 8.681 9.830 1.032 1.00 5.35 H new ATOM 0 HG13 VAL B 2 9.738 8.421 0.778 1.00 5.35 H new ATOM 0 HG21 VAL B 2 8.666 7.673 -1.932 1.00 6.28 H new ATOM 0 HG22 VAL B 2 8.965 6.520 -0.610 1.00 6.28 H new ATOM 0 HG23 VAL B 2 7.373 6.571 -1.404 1.00 6.28 H new ATOM 352 N ASN B 3 8.881 7.099 2.701 1.00 2.01 N ATOM 353 CA ASN B 3 9.866 6.287 3.433 1.00 1.77 C ATOM 354 C ASN B 3 9.217 5.544 4.636 1.00 0.67 C ATOM 355 O ASN B 3 8.140 5.943 5.018 1.00 0.79 O ATOM 356 CB ASN B 3 10.998 7.285 3.840 1.00 2.24 C ATOM 357 CG ASN B 3 12.058 6.620 4.691 1.00 3.17 C ATOM 358 OD1 ASN B 3 11.828 6.210 5.801 1.00 3.54 O ATOM 359 ND2 ASN B 3 13.250 6.470 4.247 1.00 4.11 N ATOM 0 H ASN B 3 8.874 8.091 2.936 1.00 2.01 H new ATOM 0 HA ASN B 3 10.276 5.480 2.826 1.00 1.77 H new ATOM 0 HB2 ASN B 3 11.459 7.697 2.942 1.00 2.24 H new ATOM 0 HB3 ASN B 3 10.565 8.122 4.388 1.00 2.24 H new ATOM 0 HD21 ASN B 3 13.957 6.019 4.827 1.00 4.11 H new ATOM 0 HD22 ASN B 3 13.492 6.801 3.313 1.00 4.11 H new ATOM 366 N GLN B 4 9.893 4.534 5.141 1.00 1.36 N ATOM 367 CA GLN B 4 9.515 3.631 6.311 1.00 1.17 C ATOM 368 C GLN B 4 9.226 2.137 6.002 1.00 1.40 C ATOM 369 O GLN B 4 9.725 1.273 6.689 1.00 2.52 O ATOM 370 CB GLN B 4 8.298 4.182 7.042 1.00 0.80 C ATOM 371 CG GLN B 4 8.760 5.500 7.742 1.00 1.52 C ATOM 372 CD GLN B 4 9.788 5.284 8.837 1.00 1.98 C ATOM 373 OE1 GLN B 4 9.504 4.927 9.953 1.00 2.44 O ATOM 374 NE2 GLN B 4 11.030 5.481 8.576 1.00 2.65 N ATOM 0 H GLN B 4 10.795 4.267 4.746 1.00 1.36 H new ATOM 0 HA GLN B 4 10.425 3.641 6.911 1.00 1.17 H new ATOM 0 HB2 GLN B 4 7.483 4.378 6.345 1.00 0.80 H new ATOM 0 HB3 GLN B 4 7.927 3.464 7.773 1.00 0.80 H new ATOM 0 HG2 GLN B 4 9.178 6.172 6.992 1.00 1.52 H new ATOM 0 HG3 GLN B 4 7.889 5.999 8.167 1.00 1.52 H new ATOM 0 HE21 GLN B 4 11.314 5.784 7.644 1.00 2.65 H new ATOM 0 HE22 GLN B 4 11.733 5.335 9.301 1.00 2.65 H new ATOM 383 N HIS B 5 8.424 1.926 4.993 1.00 0.51 N ATOM 384 CA HIS B 5 7.962 0.590 4.456 1.00 0.47 C ATOM 385 C HIS B 5 6.678 0.037 5.146 1.00 0.51 C ATOM 386 O HIS B 5 6.370 0.323 6.287 1.00 0.56 O ATOM 387 CB HIS B 5 9.080 -0.464 4.594 1.00 0.61 C ATOM 388 CG HIS B 5 10.317 -0.008 3.883 1.00 0.53 C ATOM 389 ND1 HIS B 5 11.420 0.647 4.354 1.00 0.34 N flip ATOM 390 CD2 HIS B 5 10.537 -0.171 2.636 1.00 0.77 C flip ATOM 391 CE1 HIS B 5 12.279 0.867 3.387 1.00 0.37 C flip ATOM 392 NE2 HIS B 5 11.690 0.345 2.346 1.00 0.68 N flip ATOM 0 H HIS B 5 8.029 2.703 4.464 1.00 0.51 H new ATOM 0 HA HIS B 5 7.718 0.772 3.409 1.00 0.47 H new ATOM 0 HB2 HIS B 5 9.300 -0.634 5.648 1.00 0.61 H new ATOM 0 HB3 HIS B 5 8.745 -1.415 4.181 1.00 0.61 H new ATOM 0 HD2 HIS B 5 9.872 -0.658 1.938 1.00 0.77 H new ATOM 0 HE1 HIS B 5 13.239 1.360 3.440 1.00 0.37 H new ATOM 0 HE2 HIS B 5 12.092 0.343 1.409 1.00 0.68 H new ATOM 400 N LEU B 6 5.943 -0.754 4.423 1.00 0.52 N ATOM 401 CA LEU B 6 4.678 -1.361 4.957 1.00 0.51 C ATOM 402 C LEU B 6 4.672 -2.905 5.071 1.00 0.79 C ATOM 403 O LEU B 6 4.644 -3.450 6.155 1.00 1.74 O ATOM 404 CB LEU B 6 3.513 -0.891 4.062 1.00 0.17 C ATOM 405 CG LEU B 6 3.117 0.605 4.232 1.00 0.37 C ATOM 406 CD1 LEU B 6 4.231 1.580 3.877 1.00 1.02 C ATOM 407 CD2 LEU B 6 1.965 0.905 3.290 1.00 1.43 C ATOM 0 H LEU B 6 6.163 -1.016 3.462 1.00 0.52 H new ATOM 0 HA LEU B 6 4.578 -1.017 5.986 1.00 0.51 H new ATOM 0 HB2 LEU B 6 3.782 -1.064 3.020 1.00 0.17 H new ATOM 0 HB3 LEU B 6 2.640 -1.509 4.273 1.00 0.17 H new ATOM 0 HG LEU B 6 2.869 0.739 5.285 1.00 0.37 H new ATOM 0 HD11 LEU B 6 3.880 2.602 4.021 1.00 1.02 H new ATOM 0 HD12 LEU B 6 5.092 1.399 4.520 1.00 1.02 H new ATOM 0 HD13 LEU B 6 4.520 1.439 2.836 1.00 1.02 H new ATOM 0 HD21 LEU B 6 1.672 1.950 3.394 1.00 1.43 H new ATOM 0 HD22 LEU B 6 2.276 0.716 2.263 1.00 1.43 H new ATOM 0 HD23 LEU B 6 1.118 0.265 3.536 1.00 1.43 H new ATOM 419 N CYS B 7 4.719 -3.533 3.933 1.00 0.31 N ATOM 420 CA CYS B 7 4.706 -5.037 3.791 1.00 0.26 C ATOM 421 C CYS B 7 3.493 -5.717 4.507 1.00 0.35 C ATOM 422 O CYS B 7 2.776 -5.077 5.254 1.00 1.36 O ATOM 423 CB CYS B 7 6.033 -5.592 4.343 1.00 0.43 C ATOM 424 SG CYS B 7 6.506 -7.122 3.503 1.00 0.90 S ATOM 0 H CYS B 7 4.769 -3.046 3.038 1.00 0.31 H new ATOM 0 HA CYS B 7 4.596 -5.270 2.732 1.00 0.26 H new ATOM 0 HB2 CYS B 7 6.820 -4.848 4.219 1.00 0.43 H new ATOM 0 HB3 CYS B 7 5.935 -5.777 5.413 1.00 0.43 H new ATOM 429 N GLY B 8 3.288 -6.985 4.259 1.00 0.71 N ATOM 430 CA GLY B 8 2.136 -7.774 4.887 1.00 0.74 C ATOM 431 C GLY B 8 0.974 -6.942 5.489 1.00 0.72 C ATOM 432 O GLY B 8 0.343 -6.193 4.770 1.00 0.77 O ATOM 0 H GLY B 8 3.875 -7.537 3.634 1.00 0.71 H new ATOM 0 HA2 GLY B 8 1.723 -8.437 4.127 1.00 0.74 H new ATOM 0 HA3 GLY B 8 2.545 -8.407 5.674 1.00 0.74 H new ATOM 436 N SER B 9 0.708 -7.088 6.762 1.00 0.66 N ATOM 437 CA SER B 9 -0.415 -6.301 7.419 1.00 0.65 C ATOM 438 C SER B 9 -0.412 -4.808 7.080 1.00 0.60 C ATOM 439 O SER B 9 -1.199 -4.359 6.274 1.00 0.69 O ATOM 440 CB SER B 9 -0.341 -6.406 8.954 1.00 0.61 C ATOM 441 OG SER B 9 -0.309 -7.815 9.192 1.00 1.01 O ATOM 0 H SER B 9 1.213 -7.716 7.387 1.00 0.66 H new ATOM 0 HA SER B 9 -1.326 -6.751 7.023 1.00 0.65 H new ATOM 0 HB2 SER B 9 0.548 -5.912 9.347 1.00 0.61 H new ATOM 0 HB3 SER B 9 -1.203 -5.938 9.430 1.00 0.61 H new ATOM 0 HG SER B 9 -0.259 -7.983 10.156 1.00 1.01 H new ATOM 447 N HIS B 10 0.490 -4.096 7.707 1.00 0.49 N ATOM 448 CA HIS B 10 0.642 -2.623 7.512 1.00 0.43 C ATOM 449 C HIS B 10 0.262 -2.191 6.084 1.00 0.37 C ATOM 450 O HIS B 10 -0.476 -1.256 5.848 1.00 0.37 O ATOM 451 CB HIS B 10 2.121 -2.266 7.848 1.00 0.40 C ATOM 452 CG HIS B 10 2.266 -0.753 7.906 1.00 0.50 C ATOM 453 ND1 HIS B 10 3.367 -0.084 7.865 1.00 0.47 N ATOM 454 CD2 HIS B 10 1.287 0.204 8.014 1.00 1.31 C ATOM 455 CE1 HIS B 10 3.105 1.186 7.942 1.00 1.18 C ATOM 456 NE2 HIS B 10 1.818 1.409 8.035 1.00 1.73 N ATOM 0 H HIS B 10 1.153 -4.493 8.372 1.00 0.49 H new ATOM 0 HA HIS B 10 -0.038 -2.083 8.171 1.00 0.43 H new ATOM 0 HB2 HIS B 10 2.407 -2.708 8.802 1.00 0.40 H new ATOM 0 HB3 HIS B 10 2.789 -2.679 7.092 1.00 0.40 H new ATOM 0 HD2 HIS B 10 0.229 -0.003 8.073 1.00 1.31 H new ATOM 0 HE1 HIS B 10 3.856 1.962 7.931 1.00 1.18 H new ATOM 0 HE2 HIS B 10 1.339 2.306 8.107 1.00 1.73 H new ATOM 464 N LEU B 11 0.803 -2.931 5.163 1.00 0.36 N ATOM 465 CA LEU B 11 0.574 -2.693 3.711 1.00 0.36 C ATOM 466 C LEU B 11 -0.882 -2.902 3.262 1.00 0.47 C ATOM 467 O LEU B 11 -1.562 -1.979 2.819 1.00 0.47 O ATOM 468 CB LEU B 11 1.573 -3.643 3.018 1.00 0.33 C ATOM 469 CG LEU B 11 1.762 -3.278 1.578 1.00 0.41 C ATOM 470 CD1 LEU B 11 3.031 -3.977 1.068 1.00 0.57 C ATOM 471 CD2 LEU B 11 0.649 -3.877 0.716 1.00 0.54 C ATOM 0 H LEU B 11 1.417 -3.720 5.363 1.00 0.36 H new ATOM 0 HA LEU B 11 0.741 -1.650 3.443 1.00 0.36 H new ATOM 0 HB2 LEU B 11 2.532 -3.605 3.534 1.00 0.33 H new ATOM 0 HB3 LEU B 11 1.213 -4.669 3.091 1.00 0.33 H new ATOM 0 HG LEU B 11 1.789 -2.190 1.512 1.00 0.41 H new ATOM 0 HD11 LEU B 11 3.189 -3.725 0.019 1.00 0.57 H new ATOM 0 HD12 LEU B 11 3.889 -3.646 1.654 1.00 0.57 H new ATOM 0 HD13 LEU B 11 2.917 -5.056 1.169 1.00 0.57 H new ATOM 0 HD21 LEU B 11 0.806 -3.599 -0.326 1.00 0.54 H new ATOM 0 HD22 LEU B 11 0.662 -4.963 0.808 1.00 0.54 H new ATOM 0 HD23 LEU B 11 -0.316 -3.496 1.051 1.00 0.54 H new ATOM 483 N VAL B 12 -1.328 -4.125 3.399 1.00 0.57 N ATOM 484 CA VAL B 12 -2.733 -4.411 2.975 1.00 0.69 C ATOM 485 C VAL B 12 -3.651 -3.426 3.693 1.00 0.71 C ATOM 486 O VAL B 12 -4.497 -2.836 3.063 1.00 0.75 O ATOM 487 CB VAL B 12 -3.122 -5.902 3.313 1.00 0.78 C ATOM 488 CG1 VAL B 12 -2.106 -6.824 2.649 1.00 1.33 C ATOM 489 CG2 VAL B 12 -3.082 -6.233 4.804 1.00 0.46 C ATOM 0 H VAL B 12 -0.801 -4.915 3.773 1.00 0.57 H new ATOM 0 HA VAL B 12 -2.835 -4.290 1.897 1.00 0.69 H new ATOM 0 HB VAL B 12 -4.144 -6.036 2.958 1.00 0.78 H new ATOM 0 HG11 VAL B 12 -2.357 -7.861 2.870 1.00 1.33 H new ATOM 0 HG12 VAL B 12 -2.124 -6.669 1.570 1.00 1.33 H new ATOM 0 HG13 VAL B 12 -1.109 -6.602 3.031 1.00 1.33 H new ATOM 0 HG21 VAL B 12 -3.362 -7.276 4.953 1.00 0.46 H new ATOM 0 HG22 VAL B 12 -2.074 -6.070 5.186 1.00 0.46 H new ATOM 0 HG23 VAL B 12 -3.781 -5.590 5.338 1.00 0.46 H new ATOM 499 N GLU B 13 -3.447 -3.264 4.971 1.00 0.69 N ATOM 500 CA GLU B 13 -4.258 -2.325 5.824 1.00 0.72 C ATOM 501 C GLU B 13 -4.242 -0.951 5.173 1.00 0.69 C ATOM 502 O GLU B 13 -5.237 -0.377 4.767 1.00 0.75 O ATOM 503 CB GLU B 13 -3.618 -2.255 7.228 1.00 0.57 C ATOM 504 CG GLU B 13 -3.774 -3.637 7.843 1.00 1.97 C ATOM 505 CD GLU B 13 -3.114 -3.815 9.204 1.00 1.50 C ATOM 506 OE1 GLU B 13 -1.909 -3.648 9.266 1.00 1.76 O ATOM 507 OE2 GLU B 13 -3.864 -4.120 10.106 1.00 1.35 O ATOM 0 H GLU B 13 -2.722 -3.762 5.487 1.00 0.69 H new ATOM 0 HA GLU B 13 -5.287 -2.672 5.916 1.00 0.72 H new ATOM 0 HB2 GLU B 13 -2.566 -1.976 7.161 1.00 0.57 H new ATOM 0 HB3 GLU B 13 -4.110 -1.500 7.841 1.00 0.57 H new ATOM 0 HG2 GLU B 13 -4.837 -3.857 7.940 1.00 1.97 H new ATOM 0 HG3 GLU B 13 -3.358 -4.373 7.155 1.00 1.97 H new ATOM 514 N ALA B 14 -3.045 -0.460 5.096 1.00 0.59 N ATOM 515 CA ALA B 14 -2.801 0.863 4.497 1.00 0.54 C ATOM 516 C ALA B 14 -3.726 1.155 3.330 1.00 0.49 C ATOM 517 O ALA B 14 -4.571 2.029 3.336 1.00 0.49 O ATOM 518 CB ALA B 14 -1.406 0.927 3.982 1.00 0.51 C ATOM 0 H ALA B 14 -2.208 -0.935 5.433 1.00 0.59 H new ATOM 0 HA ALA B 14 -2.981 1.598 5.282 1.00 0.54 H new ATOM 0 HB1 ALA B 14 -1.226 1.907 3.539 1.00 0.51 H new ATOM 0 HB2 ALA B 14 -0.707 0.767 4.803 1.00 0.51 H new ATOM 0 HB3 ALA B 14 -1.261 0.155 3.226 1.00 0.51 H new ATOM 524 N LEU B 15 -3.497 0.340 2.341 1.00 0.49 N ATOM 525 CA LEU B 15 -4.285 0.458 1.109 1.00 0.55 C ATOM 526 C LEU B 15 -5.772 0.294 1.479 1.00 0.56 C ATOM 527 O LEU B 15 -6.575 1.148 1.198 1.00 0.48 O ATOM 528 CB LEU B 15 -3.682 -0.599 0.217 1.00 0.57 C ATOM 529 CG LEU B 15 -2.205 -0.172 -0.107 1.00 0.45 C ATOM 530 CD1 LEU B 15 -1.425 -1.450 -0.320 1.00 1.12 C ATOM 531 CD2 LEU B 15 -2.156 0.567 -1.428 1.00 0.89 C ATOM 0 H LEU B 15 -2.795 -0.400 2.343 1.00 0.49 H new ATOM 0 HA LEU B 15 -4.255 1.412 0.583 1.00 0.55 H new ATOM 0 HB2 LEU B 15 -3.699 -1.570 0.711 1.00 0.57 H new ATOM 0 HB3 LEU B 15 -4.261 -0.699 -0.701 1.00 0.57 H new ATOM 0 HG LEU B 15 -1.815 0.454 0.696 1.00 0.45 H new ATOM 0 HD11 LEU B 15 -0.387 -1.209 -0.549 1.00 1.12 H new ATOM 0 HD12 LEU B 15 -1.465 -2.056 0.585 1.00 1.12 H new ATOM 0 HD13 LEU B 15 -1.860 -2.008 -1.150 1.00 1.12 H new ATOM 0 HD21 LEU B 15 -1.128 0.859 -1.644 1.00 0.89 H new ATOM 0 HD22 LEU B 15 -2.523 -0.083 -2.222 1.00 0.89 H new ATOM 0 HD23 LEU B 15 -2.781 1.458 -1.370 1.00 0.89 H new ATOM 543 N TYR B 16 -6.087 -0.790 2.109 1.00 0.66 N ATOM 544 CA TYR B 16 -7.476 -1.124 2.561 1.00 0.69 C ATOM 545 C TYR B 16 -8.407 0.026 2.991 1.00 0.78 C ATOM 546 O TYR B 16 -9.572 0.135 2.671 1.00 0.91 O ATOM 547 CB TYR B 16 -7.369 -2.089 3.749 1.00 0.62 C ATOM 548 CG TYR B 16 -7.796 -3.468 3.367 1.00 1.26 C ATOM 549 CD1 TYR B 16 -8.972 -3.661 2.699 1.00 1.20 C ATOM 550 CD2 TYR B 16 -7.002 -4.529 3.692 1.00 2.39 C ATOM 551 CE1 TYR B 16 -9.353 -4.924 2.352 1.00 1.71 C ATOM 552 CE2 TYR B 16 -7.383 -5.795 3.346 1.00 3.04 C ATOM 553 CZ TYR B 16 -8.563 -6.007 2.670 1.00 2.57 C ATOM 554 OH TYR B 16 -8.945 -7.278 2.312 1.00 3.25 O ATOM 0 H TYR B 16 -5.402 -1.507 2.348 1.00 0.66 H new ATOM 0 HA TYR B 16 -7.944 -1.530 1.664 1.00 0.69 H new ATOM 0 HB2 TYR B 16 -6.341 -2.111 4.111 1.00 0.62 H new ATOM 0 HB3 TYR B 16 -7.988 -1.728 4.570 1.00 0.62 H new ATOM 0 HD1 TYR B 16 -9.597 -2.817 2.447 1.00 1.20 H new ATOM 0 HD2 TYR B 16 -6.074 -4.369 4.222 1.00 2.39 H new ATOM 0 HE1 TYR B 16 -10.282 -5.076 1.823 1.00 1.71 H new ATOM 0 HE2 TYR B 16 -6.754 -6.634 3.605 1.00 3.04 H new ATOM 0 HH TYR B 16 -8.269 -7.920 2.615 1.00 3.25 H new ATOM 564 N LEU B 17 -7.771 0.836 3.760 1.00 0.73 N ATOM 565 CA LEU B 17 -8.384 2.061 4.380 1.00 0.70 C ATOM 566 C LEU B 17 -8.190 3.342 3.647 1.00 0.59 C ATOM 567 O LEU B 17 -9.103 4.125 3.500 1.00 0.51 O ATOM 568 CB LEU B 17 -7.797 2.306 5.763 1.00 0.73 C ATOM 569 CG LEU B 17 -7.522 1.030 6.425 1.00 1.36 C ATOM 570 CD1 LEU B 17 -6.804 1.269 7.748 1.00 1.16 C ATOM 571 CD2 LEU B 17 -8.810 0.246 6.691 1.00 2.31 C ATOM 0 H LEU B 17 -6.791 0.705 4.009 1.00 0.73 H new ATOM 0 HA LEU B 17 -9.448 1.823 4.376 1.00 0.70 H new ATOM 0 HB2 LEU B 17 -6.878 2.887 5.679 1.00 0.73 H new ATOM 0 HB3 LEU B 17 -8.492 2.894 6.363 1.00 0.73 H new ATOM 0 HG LEU B 17 -6.890 0.445 5.757 1.00 1.36 H new ATOM 0 HD11 LEU B 17 -6.605 0.313 8.232 1.00 1.16 H new ATOM 0 HD12 LEU B 17 -5.862 1.785 7.563 1.00 1.16 H new ATOM 0 HD13 LEU B 17 -7.431 1.880 8.397 1.00 1.16 H new ATOM 0 HD21 LEU B 17 -8.568 -0.696 7.183 1.00 2.31 H new ATOM 0 HD22 LEU B 17 -9.467 0.833 7.333 1.00 2.31 H new ATOM 0 HD23 LEU B 17 -9.314 0.042 5.746 1.00 2.31 H new ATOM 583 N VAL B 18 -6.980 3.537 3.214 1.00 0.56 N ATOM 584 CA VAL B 18 -6.769 4.804 2.503 1.00 0.46 C ATOM 585 C VAL B 18 -7.505 4.796 1.138 1.00 0.44 C ATOM 586 O VAL B 18 -8.099 5.736 0.633 1.00 0.50 O ATOM 587 CB VAL B 18 -5.262 5.024 2.287 1.00 0.37 C ATOM 588 CG1 VAL B 18 -4.993 6.290 1.434 1.00 0.32 C ATOM 589 CG2 VAL B 18 -4.545 5.225 3.629 1.00 0.46 C ATOM 0 H VAL B 18 -6.179 2.914 3.315 1.00 0.56 H new ATOM 0 HA VAL B 18 -7.174 5.617 3.105 1.00 0.46 H new ATOM 0 HB VAL B 18 -4.888 4.137 1.775 1.00 0.37 H new ATOM 0 HG11 VAL B 18 -3.919 6.417 1.300 1.00 0.32 H new ATOM 0 HG12 VAL B 18 -5.470 6.181 0.460 1.00 0.32 H new ATOM 0 HG13 VAL B 18 -5.401 7.164 1.941 1.00 0.32 H new ATOM 0 HG21 VAL B 18 -3.480 5.379 3.453 1.00 0.46 H new ATOM 0 HG22 VAL B 18 -4.959 6.097 4.136 1.00 0.46 H new ATOM 0 HG23 VAL B 18 -4.686 4.342 4.253 1.00 0.46 H new ATOM 599 N CYS B 19 -7.361 3.619 0.615 1.00 0.48 N ATOM 600 CA CYS B 19 -7.905 3.190 -0.693 1.00 0.72 C ATOM 601 C CYS B 19 -8.390 1.718 -0.854 1.00 1.00 C ATOM 602 O CYS B 19 -8.018 1.064 -1.807 1.00 1.95 O ATOM 603 CB CYS B 19 -6.807 3.540 -1.641 1.00 0.62 C ATOM 604 SG CYS B 19 -6.808 5.207 -2.327 1.00 1.77 S ATOM 0 H CYS B 19 -6.843 2.878 1.086 1.00 0.48 H new ATOM 0 HA CYS B 19 -8.855 3.694 -0.867 1.00 0.72 H new ATOM 0 HB2 CYS B 19 -5.857 3.387 -1.129 1.00 0.62 H new ATOM 0 HB3 CYS B 19 -6.840 2.834 -2.471 1.00 0.62 H new ATOM 609 N GLY B 20 -9.184 1.222 0.042 1.00 0.54 N ATOM 610 CA GLY B 20 -9.697 -0.203 -0.062 1.00 0.65 C ATOM 611 C GLY B 20 -11.188 -0.313 0.105 1.00 0.63 C ATOM 612 O GLY B 20 -11.810 -1.300 -0.229 1.00 1.14 O ATOM 0 H GLY B 20 -9.515 1.734 0.860 1.00 0.54 H new ATOM 0 HA2 GLY B 20 -9.416 -0.613 -1.032 1.00 0.65 H new ATOM 0 HA3 GLY B 20 -9.207 -0.814 0.696 1.00 0.65 H new ATOM 616 N GLU B 21 -11.737 0.728 0.629 1.00 0.41 N ATOM 617 CA GLU B 21 -13.177 0.845 0.876 1.00 0.34 C ATOM 618 C GLU B 21 -13.932 1.221 -0.456 1.00 0.25 C ATOM 619 O GLU B 21 -14.997 1.805 -0.489 1.00 0.66 O ATOM 620 CB GLU B 21 -13.291 1.899 2.089 1.00 0.57 C ATOM 621 CG GLU B 21 -12.051 2.861 2.271 1.00 1.97 C ATOM 622 CD GLU B 21 -11.723 3.667 1.051 1.00 2.86 C ATOM 623 OE1 GLU B 21 -12.417 4.613 0.752 1.00 2.88 O ATOM 624 OE2 GLU B 21 -10.755 3.291 0.427 1.00 4.17 O ATOM 0 H GLU B 21 -11.207 1.552 0.912 1.00 0.41 H new ATOM 0 HA GLU B 21 -13.670 -0.081 1.173 1.00 0.34 H new ATOM 0 HB2 GLU B 21 -14.182 2.508 1.936 1.00 0.57 H new ATOM 0 HB3 GLU B 21 -13.439 1.345 3.016 1.00 0.57 H new ATOM 0 HG2 GLU B 21 -12.249 3.540 3.100 1.00 1.97 H new ATOM 0 HG3 GLU B 21 -11.180 2.267 2.547 1.00 1.97 H new ATOM 631 N ARG B 22 -13.302 0.829 -1.544 1.00 0.24 N ATOM 632 CA ARG B 22 -13.788 1.036 -2.960 1.00 0.23 C ATOM 633 C ARG B 22 -13.664 -0.259 -3.827 1.00 0.45 C ATOM 634 O ARG B 22 -14.674 -0.696 -4.344 1.00 0.48 O ATOM 635 CB ARG B 22 -12.986 2.178 -3.669 1.00 0.23 C ATOM 636 CG ARG B 22 -13.456 3.587 -3.203 1.00 1.69 C ATOM 637 CD ARG B 22 -12.565 4.034 -2.072 1.00 2.75 C ATOM 638 NE ARG B 22 -11.225 4.303 -2.709 1.00 2.83 N ATOM 639 CZ ARG B 22 -10.359 5.100 -2.241 1.00 3.91 C ATOM 640 NH1 ARG B 22 -10.314 5.391 -1.031 1.00 5.09 N ATOM 641 NH2 ARG B 22 -9.561 5.547 -3.078 1.00 3.86 N ATOM 0 H ARG B 22 -12.408 0.340 -1.504 1.00 0.24 H new ATOM 0 HA ARG B 22 -14.840 1.308 -2.879 1.00 0.23 H new ATOM 0 HB2 ARG B 22 -11.923 2.061 -3.458 1.00 0.23 H new ATOM 0 HB3 ARG B 22 -13.108 2.092 -4.749 1.00 0.23 H new ATOM 0 HG2 ARG B 22 -13.406 4.296 -4.029 1.00 1.69 H new ATOM 0 HG3 ARG B 22 -14.495 3.552 -2.876 1.00 1.69 H new ATOM 0 HD2 ARG B 22 -12.959 4.929 -1.590 1.00 2.75 H new ATOM 0 HD3 ARG B 22 -12.489 3.265 -1.303 1.00 2.75 H new ATOM 0 HE ARG B 22 -11.001 3.811 -3.574 1.00 2.83 H new ATOM 0 HH11 ARG B 22 -10.988 4.984 -0.383 1.00 5.09 H new ATOM 0 HH12 ARG B 22 -9.603 6.037 -0.688 1.00 5.09 H new ATOM 0 HH21 ARG B 22 -9.636 5.265 -4.055 1.00 3.86 H new ATOM 0 HH22 ARG B 22 -8.829 6.196 -2.789 1.00 3.86 H new ATOM 655 N GLY B 23 -12.491 -0.843 -3.993 1.00 0.65 N ATOM 656 CA GLY B 23 -12.380 -2.106 -4.837 1.00 0.90 C ATOM 657 C GLY B 23 -11.801 -3.272 -4.001 1.00 1.10 C ATOM 658 O GLY B 23 -12.466 -4.108 -3.420 1.00 2.06 O ATOM 0 H GLY B 23 -11.614 -0.512 -3.591 1.00 0.65 H new ATOM 0 HA2 GLY B 23 -13.362 -2.380 -5.221 1.00 0.90 H new ATOM 0 HA3 GLY B 23 -11.741 -1.918 -5.700 1.00 0.90 H new ATOM 662 N PHE B 24 -10.518 -3.202 -4.034 1.00 0.84 N ATOM 663 CA PHE B 24 -9.452 -4.023 -3.412 1.00 0.94 C ATOM 664 C PHE B 24 -8.879 -5.364 -3.954 1.00 1.37 C ATOM 665 O PHE B 24 -9.425 -6.093 -4.759 1.00 2.32 O ATOM 666 CB PHE B 24 -9.879 -4.214 -1.915 1.00 0.91 C ATOM 667 CG PHE B 24 -8.582 -3.894 -1.179 1.00 0.79 C ATOM 668 CD1 PHE B 24 -8.061 -2.632 -1.339 1.00 1.00 C ATOM 669 CD2 PHE B 24 -7.909 -4.802 -0.412 1.00 0.88 C ATOM 670 CE1 PHE B 24 -6.896 -2.256 -0.764 1.00 0.95 C ATOM 671 CE2 PHE B 24 -6.725 -4.434 0.179 1.00 0.75 C ATOM 672 CZ PHE B 24 -6.227 -3.165 -0.003 1.00 0.53 C ATOM 0 H PHE B 24 -10.089 -2.455 -4.580 1.00 0.84 H new ATOM 0 HA PHE B 24 -8.581 -3.422 -3.673 1.00 0.94 H new ATOM 0 HB2 PHE B 24 -10.687 -3.540 -1.631 1.00 0.91 H new ATOM 0 HB3 PHE B 24 -10.224 -5.228 -1.714 1.00 0.91 H new ATOM 0 HD1 PHE B 24 -8.600 -1.917 -1.944 1.00 1.00 H new ATOM 0 HD2 PHE B 24 -8.303 -5.798 -0.272 1.00 0.88 H new ATOM 0 HE1 PHE B 24 -6.506 -1.259 -0.905 1.00 0.95 H new ATOM 0 HE2 PHE B 24 -6.184 -5.143 0.788 1.00 0.75 H new ATOM 0 HZ PHE B 24 -5.294 -2.886 0.464 1.00 0.53 H new ATOM 682 N TYR B 25 -7.711 -5.624 -3.430 1.00 0.87 N ATOM 683 CA TYR B 25 -6.864 -6.835 -3.734 1.00 1.20 C ATOM 684 C TYR B 25 -6.244 -7.532 -2.464 1.00 0.95 C ATOM 685 O TYR B 25 -6.286 -7.002 -1.374 1.00 1.83 O ATOM 686 CB TYR B 25 -5.808 -6.277 -4.736 1.00 1.57 C ATOM 687 CG TYR B 25 -5.215 -5.015 -4.103 1.00 1.55 C ATOM 688 CD1 TYR B 25 -4.119 -5.110 -3.275 1.00 1.57 C ATOM 689 CD2 TYR B 25 -5.792 -3.776 -4.336 1.00 2.54 C ATOM 690 CE1 TYR B 25 -3.598 -3.975 -2.676 1.00 1.53 C ATOM 691 CE2 TYR B 25 -5.261 -2.659 -3.733 1.00 3.06 C ATOM 692 CZ TYR B 25 -4.189 -2.785 -2.929 1.00 2.31 C ATOM 693 OH TYR B 25 -3.686 -1.661 -2.381 1.00 2.90 O ATOM 0 H TYR B 25 -7.273 -5.001 -2.752 1.00 0.87 H new ATOM 0 HA TYR B 25 -7.447 -7.656 -4.151 1.00 1.20 H new ATOM 0 HB2 TYR B 25 -5.029 -7.015 -4.927 1.00 1.57 H new ATOM 0 HB3 TYR B 25 -6.271 -6.046 -5.696 1.00 1.57 H new ATOM 0 HD1 TYR B 25 -3.664 -6.072 -3.092 1.00 1.57 H new ATOM 0 HD2 TYR B 25 -6.651 -3.688 -4.985 1.00 2.54 H new ATOM 0 HE1 TYR B 25 -2.740 -4.039 -2.023 1.00 1.53 H new ATOM 0 HE2 TYR B 25 -5.701 -1.688 -3.904 1.00 3.06 H new ATOM 0 HH TYR B 25 -3.779 -0.919 -3.014 1.00 2.90 H new ATOM 703 N THR B 26 -5.670 -8.699 -2.605 1.00 1.45 N ATOM 704 CA THR B 26 -5.043 -9.450 -1.423 1.00 1.27 C ATOM 705 C THR B 26 -3.535 -9.823 -1.522 1.00 1.49 C ATOM 706 O THR B 26 -3.184 -10.955 -1.798 1.00 2.01 O ATOM 707 CB THR B 26 -5.814 -10.741 -1.193 1.00 1.68 C ATOM 708 OG1 THR B 26 -5.755 -11.364 -2.463 1.00 1.98 O ATOM 709 CG2 THR B 26 -7.283 -10.461 -1.075 1.00 1.60 C ATOM 0 H THR B 26 -5.597 -9.189 -3.497 1.00 1.45 H new ATOM 0 HA THR B 26 -5.107 -8.732 -0.605 1.00 1.27 H new ATOM 0 HB THR B 26 -5.428 -11.274 -0.324 1.00 1.68 H new ATOM 0 HG1 THR B 26 -4.822 -11.567 -2.685 1.00 1.98 H new ATOM 0 HG21 THR B 26 -7.819 -11.396 -0.911 1.00 1.60 H new ATOM 0 HG22 THR B 26 -7.459 -9.789 -0.235 1.00 1.60 H new ATOM 0 HG23 THR B 26 -7.639 -9.995 -1.993 1.00 1.60 H new ATOM 717 N PRO B 27 -2.668 -8.866 -1.302 1.00 1.10 N ATOM 718 CA PRO B 27 -1.182 -9.021 -1.400 1.00 1.35 C ATOM 719 C PRO B 27 -0.392 -9.024 -0.044 1.00 1.90 C ATOM 720 O PRO B 27 -0.938 -8.873 1.026 1.00 2.70 O ATOM 721 CB PRO B 27 -0.874 -7.860 -2.281 1.00 1.21 C ATOM 722 CG PRO B 27 -1.709 -6.751 -1.509 1.00 0.97 C ATOM 723 CD PRO B 27 -2.999 -7.461 -0.968 1.00 0.47 C ATOM 0 HA PRO B 27 -0.870 -9.996 -1.774 1.00 1.35 H new ATOM 0 HB2 PRO B 27 0.191 -7.633 -2.325 1.00 1.21 H new ATOM 0 HB3 PRO B 27 -1.212 -8.006 -3.307 1.00 1.21 H new ATOM 0 HG2 PRO B 27 -1.127 -6.327 -0.690 1.00 0.97 H new ATOM 0 HG3 PRO B 27 -1.969 -5.928 -2.175 1.00 0.97 H new ATOM 0 HD2 PRO B 27 -3.143 -7.308 0.102 1.00 0.47 H new ATOM 0 HD3 PRO B 27 -3.906 -7.116 -1.464 1.00 0.47 H new ATOM 731 N LYS B 28 0.898 -9.198 -0.151 1.00 2.15 N ATOM 732 CA LYS B 28 1.822 -9.215 1.022 1.00 3.34 C ATOM 733 C LYS B 28 3.209 -8.587 0.673 1.00 3.69 C ATOM 734 O LYS B 28 3.854 -7.951 1.480 1.00 5.10 O ATOM 735 CB LYS B 28 1.987 -10.703 1.552 1.00 4.39 C ATOM 736 CG LYS B 28 3.042 -11.581 0.819 1.00 4.68 C ATOM 737 CD LYS B 28 2.514 -11.984 -0.578 1.00 3.60 C ATOM 738 CE LYS B 28 3.476 -12.930 -1.344 1.00 4.11 C ATOM 739 NZ LYS B 28 4.828 -12.307 -1.400 1.00 4.89 N ATOM 0 H LYS B 28 1.369 -9.335 -1.045 1.00 2.15 H new ATOM 0 HA LYS B 28 1.386 -8.603 1.811 1.00 3.34 H new ATOM 0 HB2 LYS B 28 2.250 -10.663 2.609 1.00 4.39 H new ATOM 0 HB3 LYS B 28 1.020 -11.201 1.483 1.00 4.39 H new ATOM 0 HG2 LYS B 28 3.978 -11.032 0.719 1.00 4.68 H new ATOM 0 HG3 LYS B 28 3.257 -12.473 1.407 1.00 4.68 H new ATOM 0 HD2 LYS B 28 1.546 -12.473 -0.467 1.00 3.60 H new ATOM 0 HD3 LYS B 28 2.350 -11.084 -1.171 1.00 3.60 H new ATOM 0 HE2 LYS B 28 3.528 -13.898 -0.845 1.00 4.11 H new ATOM 0 HE3 LYS B 28 3.103 -13.110 -2.352 1.00 4.11 H new ATOM 0 HZ1 LYS B 28 5.555 -13.050 -1.356 1.00 4.89 H new ATOM 0 HZ2 LYS B 28 4.929 -11.776 -2.289 1.00 4.89 H new ATOM 0 HZ3 LYS B 28 4.945 -11.659 -0.595 1.00 4.89 H new ATOM 753 N THR B 29 3.531 -8.849 -0.562 1.00 2.32 N ATOM 754 CA THR B 29 4.743 -8.490 -1.385 1.00 2.09 C ATOM 755 C THR B 29 4.970 -9.783 -2.212 1.00 1.63 C ATOM 756 O THR B 29 3.956 -10.300 -2.645 1.00 1.85 O ATOM 757 CB THR B 29 5.979 -8.146 -0.480 1.00 2.75 C ATOM 758 OG1 THR B 29 7.049 -7.921 -1.380 1.00 3.28 O ATOM 759 CG2 THR B 29 6.540 -9.256 0.381 1.00 2.34 C ATOM 760 OXT THR B 29 6.053 -10.281 -2.423 1.00 1.99 O ATOM 0 H THR B 29 2.884 -9.395 -1.130 1.00 2.32 H new ATOM 0 HA THR B 29 4.607 -7.600 -2.000 1.00 2.09 H new ATOM 0 HB THR B 29 5.636 -7.342 0.171 1.00 2.75 H new ATOM 0 HG1 THR B 29 7.129 -8.683 -1.991 1.00 3.28 H new ATOM 0 HG21 THR B 29 7.389 -8.880 0.952 1.00 2.34 H new ATOM 0 HG22 THR B 29 5.770 -9.610 1.066 1.00 2.34 H new ATOM 0 HG23 THR B 29 6.867 -10.079 -0.254 1.00 2.34 H new TER 768 THR B 29