USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 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 :FLIP amide:sc= -0.176 F(o=-3.9,f=-0.48) USER MOD Set 1.2: B 10 HIS : no HE2:sc= -0.302 K(o=-0.48,f=-3.9!) USER MOD Set 2.1: A 15 GLN :FLIP amide:sc= 0.207 F(o=-2.3!,f=-0.69) USER MOD Set 2.2: A 19 TYR OH : rot 30:sc= -0.9 USER MOD Set 3.1: A 1 GLY N :NH3+ 163:sc= 0.422 (180deg=0) USER MOD Set 3.2: A 5 GLN : amide:sc= -1.33! C(o=-0.91!,f=-18!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -160:sc= -0.35 USER MOD Single : A 12 SER OG : rot 135:sc= 1.27 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 21 ASN : amide:sc= -6.2! C(o=-6.2!,f=-7.2!) USER MOD Single : B 1 PHE N :NH3+ -149:sc= 1.49 (180deg=0.506) USER MOD Single : B 4 GLN : amide:sc= 0.627 K(o=0.63,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -6.48! C(o=-6.5!,f=-7.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0329 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -127:sc= -1.16 USER MOD Single : B 26 THR OG1 : rot 86:sc= 0.75 USER MOD Single : B 28 LYS NZ :NH3+ -119:sc= -8.71! (180deg=-15.4!) USER MOD Single : B 29 THR OG1 : rot 26:sc= 0.0249 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.299 -3.056 -9.362 1.00 3.05 N ATOM 2 CA GLY A 1 5.818 -4.298 -8.649 1.00 0.99 C ATOM 3 C GLY A 1 4.954 -3.942 -7.435 1.00 0.65 C ATOM 4 O GLY A 1 5.421 -4.092 -6.338 1.00 0.42 O ATOM 0 H1 GLY A 1 7.095 -3.300 -9.986 1.00 3.05 H new ATOM 0 H2 GLY A 1 5.523 -2.659 -9.930 1.00 3.05 H new ATOM 0 H3 GLY A 1 6.611 -2.353 -8.662 1.00 3.05 H new ATOM 0 HA2 GLY A 1 5.243 -4.916 -9.338 1.00 0.99 H new ATOM 0 HA3 GLY A 1 6.675 -4.890 -8.328 1.00 0.99 H new ATOM 10 N ILE A 2 3.749 -3.468 -7.605 1.00 0.86 N ATOM 11 CA ILE A 2 2.872 -3.098 -6.421 1.00 0.60 C ATOM 12 C ILE A 2 3.295 -3.513 -4.966 1.00 0.46 C ATOM 13 O ILE A 2 3.923 -2.742 -4.255 1.00 0.30 O ATOM 14 CB ILE A 2 1.453 -3.634 -6.805 1.00 0.44 C ATOM 15 CG1 ILE A 2 0.501 -3.521 -5.605 1.00 0.68 C ATOM 16 CG2 ILE A 2 1.491 -5.100 -7.346 1.00 0.78 C ATOM 17 CD1 ILE A 2 -0.919 -3.459 -6.143 1.00 1.83 C ATOM 0 H ILE A 2 3.318 -3.315 -8.517 1.00 0.86 H new ATOM 0 HA ILE A 2 2.949 -2.018 -6.296 1.00 0.60 H new ATOM 0 HB ILE A 2 1.081 -3.011 -7.618 1.00 0.44 H new ATOM 0 HG12 ILE A 2 0.621 -4.377 -4.940 1.00 0.68 H new ATOM 0 HG13 ILE A 2 0.727 -2.629 -5.020 1.00 0.68 H new ATOM 0 HG21 ILE A 2 0.480 -5.421 -7.597 1.00 0.78 H new ATOM 0 HG22 ILE A 2 2.117 -5.143 -8.237 1.00 0.78 H new ATOM 0 HG23 ILE A 2 1.902 -5.759 -6.582 1.00 0.78 H new ATOM 0 HD11 ILE A 2 -1.620 -3.378 -5.312 1.00 1.83 H new ATOM 0 HD12 ILE A 2 -1.024 -2.590 -6.792 1.00 1.83 H new ATOM 0 HD13 ILE A 2 -1.133 -4.364 -6.711 1.00 1.83 H new ATOM 29 N VAL A 3 2.974 -4.697 -4.528 1.00 0.55 N ATOM 30 CA VAL A 3 3.389 -5.089 -3.140 1.00 0.44 C ATOM 31 C VAL A 3 4.921 -5.024 -3.125 1.00 0.42 C ATOM 32 O VAL A 3 5.445 -4.359 -2.266 1.00 0.31 O ATOM 33 CB VAL A 3 2.784 -6.506 -2.841 1.00 0.63 C ATOM 34 CG1 VAL A 3 2.942 -7.458 -4.005 1.00 1.15 C ATOM 35 CG2 VAL A 3 3.526 -7.124 -1.632 1.00 1.23 C ATOM 0 H VAL A 3 2.454 -5.401 -5.052 1.00 0.55 H new ATOM 0 HA VAL A 3 3.021 -4.435 -2.349 1.00 0.44 H new ATOM 0 HB VAL A 3 1.721 -6.368 -2.645 1.00 0.63 H new ATOM 0 HG11 VAL A 3 2.507 -8.424 -3.747 1.00 1.15 H new ATOM 0 HG12 VAL A 3 2.432 -7.052 -4.879 1.00 1.15 H new ATOM 0 HG13 VAL A 3 4.001 -7.585 -4.230 1.00 1.15 H new ATOM 0 HG21 VAL A 3 3.113 -8.109 -1.416 1.00 1.23 H new ATOM 0 HG22 VAL A 3 4.586 -7.219 -1.866 1.00 1.23 H new ATOM 0 HG23 VAL A 3 3.402 -6.480 -0.761 1.00 1.23 H new ATOM 45 N GLU A 4 5.630 -5.684 -3.997 1.00 0.65 N ATOM 46 CA GLU A 4 7.138 -5.607 -4.023 1.00 0.81 C ATOM 47 C GLU A 4 7.619 -4.155 -3.622 1.00 0.46 C ATOM 48 O GLU A 4 8.528 -3.909 -2.847 1.00 0.58 O ATOM 49 CB GLU A 4 7.594 -5.972 -5.474 1.00 1.23 C ATOM 50 CG GLU A 4 6.804 -7.222 -6.021 1.00 1.71 C ATOM 51 CD GLU A 4 5.612 -6.982 -6.926 1.00 2.10 C ATOM 52 OE1 GLU A 4 4.530 -6.845 -6.411 1.00 2.83 O ATOM 53 OE2 GLU A 4 5.806 -6.962 -8.122 1.00 2.13 O ATOM 0 H GLU A 4 5.229 -6.290 -4.713 1.00 0.65 H new ATOM 0 HA GLU A 4 7.578 -6.299 -3.305 1.00 0.81 H new ATOM 0 HB2 GLU A 4 7.434 -5.119 -6.134 1.00 1.23 H new ATOM 0 HB3 GLU A 4 8.663 -6.183 -5.480 1.00 1.23 H new ATOM 0 HG2 GLU A 4 7.511 -7.850 -6.563 1.00 1.71 H new ATOM 0 HG3 GLU A 4 6.458 -7.798 -5.163 1.00 1.71 H new ATOM 60 N GLN A 5 6.935 -3.206 -4.202 1.00 0.25 N ATOM 61 CA GLN A 5 7.183 -1.746 -3.998 1.00 0.13 C ATOM 62 C GLN A 5 6.950 -1.353 -2.526 1.00 0.17 C ATOM 63 O GLN A 5 7.824 -0.856 -1.843 1.00 0.34 O ATOM 64 CB GLN A 5 6.225 -0.923 -4.867 1.00 0.47 C ATOM 65 CG GLN A 5 6.282 -1.401 -6.335 1.00 1.41 C ATOM 66 CD GLN A 5 7.176 -0.635 -7.253 1.00 1.98 C ATOM 67 OE1 GLN A 5 7.379 -1.072 -8.368 1.00 3.24 O ATOM 68 NE2 GLN A 5 7.717 0.461 -6.884 1.00 1.69 N ATOM 0 H GLN A 5 6.169 -3.397 -4.848 1.00 0.25 H new ATOM 0 HA GLN A 5 8.218 -1.543 -4.275 1.00 0.13 H new ATOM 0 HB2 GLN A 5 5.208 -1.017 -4.487 1.00 0.47 H new ATOM 0 HB3 GLN A 5 6.490 0.133 -4.811 1.00 0.47 H new ATOM 0 HG2 GLN A 5 6.600 -2.444 -6.342 1.00 1.41 H new ATOM 0 HG3 GLN A 5 5.271 -1.373 -6.742 1.00 1.41 H new ATOM 0 HE21 GLN A 5 7.544 0.825 -5.947 1.00 1.69 H new ATOM 0 HE22 GLN A 5 8.322 0.973 -7.526 1.00 1.69 H new ATOM 77 N CYS A 6 5.745 -1.615 -2.103 1.00 0.12 N ATOM 78 CA CYS A 6 5.326 -1.290 -0.694 1.00 0.32 C ATOM 79 C CYS A 6 5.920 -2.160 0.420 1.00 0.48 C ATOM 80 O CYS A 6 6.066 -1.742 1.551 1.00 0.61 O ATOM 81 CB CYS A 6 3.749 -1.292 -0.794 1.00 0.27 C ATOM 82 SG CYS A 6 2.804 -0.410 0.475 1.00 1.43 S ATOM 0 H CYS A 6 5.018 -2.046 -2.674 1.00 0.12 H new ATOM 0 HA CYS A 6 5.731 -0.334 -0.362 1.00 0.32 H new ATOM 0 HB2 CYS A 6 3.477 -0.872 -1.762 1.00 0.27 H new ATOM 0 HB3 CYS A 6 3.418 -2.330 -0.793 1.00 0.27 H new ATOM 87 N CYS A 7 6.260 -3.359 0.111 1.00 0.51 N ATOM 88 CA CYS A 7 6.853 -4.264 1.098 1.00 0.71 C ATOM 89 C CYS A 7 8.362 -3.904 1.139 1.00 0.68 C ATOM 90 O CYS A 7 8.958 -3.780 2.186 1.00 0.74 O ATOM 91 CB CYS A 7 6.523 -5.673 0.616 1.00 0.78 C ATOM 92 SG CYS A 7 7.201 -6.989 1.649 1.00 0.70 S ATOM 0 H CYS A 7 6.147 -3.763 -0.819 1.00 0.51 H new ATOM 0 HA CYS A 7 6.481 -4.186 2.119 1.00 0.71 H new ATOM 0 HB2 CYS A 7 5.440 -5.784 0.570 1.00 0.78 H new ATOM 0 HB3 CYS A 7 6.899 -5.794 -0.400 1.00 0.78 H new ATOM 97 N THR A 8 8.961 -3.721 -0.006 1.00 0.61 N ATOM 98 CA THR A 8 10.427 -3.353 -0.045 1.00 0.58 C ATOM 99 C THR A 8 10.561 -1.891 -0.532 1.00 0.63 C ATOM 100 O THR A 8 10.225 -0.996 0.208 1.00 1.65 O ATOM 101 CB THR A 8 11.161 -4.317 -0.999 1.00 0.67 C ATOM 102 OG1 THR A 8 11.040 -5.590 -0.397 1.00 1.30 O ATOM 103 CG2 THR A 8 12.661 -4.166 -0.891 1.00 0.83 C ATOM 0 H THR A 8 8.511 -3.807 -0.918 1.00 0.61 H new ATOM 0 HA THR A 8 10.872 -3.437 0.947 1.00 0.58 H new ATOM 0 HB THR A 8 10.773 -4.159 -2.005 1.00 0.67 H new ATOM 0 HG1 THR A 8 11.487 -6.260 -0.956 1.00 1.30 H new ATOM 0 HG21 THR A 8 13.147 -4.860 -1.577 1.00 0.83 H new ATOM 0 HG22 THR A 8 12.943 -3.145 -1.148 1.00 0.83 H new ATOM 0 HG23 THR A 8 12.976 -4.384 0.129 1.00 0.83 H new ATOM 111 N SER A 9 11.021 -1.657 -1.728 1.00 0.89 N ATOM 112 CA SER A 9 11.213 -0.281 -2.356 1.00 0.87 C ATOM 113 C SER A 9 10.917 1.040 -1.589 1.00 1.03 C ATOM 114 O SER A 9 11.785 1.878 -1.524 1.00 2.17 O ATOM 115 CB SER A 9 10.388 -0.233 -3.622 1.00 0.71 C ATOM 116 OG SER A 9 10.560 -1.534 -4.189 1.00 1.02 O ATOM 0 H SER A 9 11.297 -2.413 -2.355 1.00 0.89 H new ATOM 0 HA SER A 9 12.299 -0.254 -2.441 1.00 0.87 H new ATOM 0 HB2 SER A 9 9.340 -0.025 -3.409 1.00 0.71 H new ATOM 0 HB3 SER A 9 10.737 0.548 -4.298 1.00 0.71 H new ATOM 0 HG SER A 9 10.336 -1.507 -5.143 1.00 1.02 H new ATOM 122 N ILE A 10 9.705 1.112 -1.096 1.00 0.90 N ATOM 123 CA ILE A 10 8.925 2.119 -0.306 1.00 0.89 C ATOM 124 C ILE A 10 7.552 2.424 -0.962 1.00 0.98 C ATOM 125 O ILE A 10 7.336 2.343 -2.155 1.00 1.72 O ATOM 126 CB ILE A 10 9.722 3.378 -0.200 1.00 0.78 C ATOM 127 CG1 ILE A 10 10.955 3.329 0.717 1.00 0.95 C ATOM 128 CG2 ILE A 10 8.894 4.578 0.260 1.00 0.92 C ATOM 129 CD1 ILE A 10 10.801 2.186 1.658 1.00 1.22 C ATOM 0 H ILE A 10 9.096 0.310 -1.261 1.00 0.90 H new ATOM 0 HA ILE A 10 8.734 1.705 0.684 1.00 0.89 H new ATOM 0 HB ILE A 10 10.062 3.490 -1.229 1.00 0.78 H new ATOM 0 HG12 ILE A 10 11.863 3.212 0.125 1.00 0.95 H new ATOM 0 HG13 ILE A 10 11.053 4.263 1.269 1.00 0.95 H new ATOM 0 HG21 ILE A 10 9.532 5.460 0.316 1.00 0.92 H new ATOM 0 HG22 ILE A 10 8.088 4.758 -0.451 1.00 0.92 H new ATOM 0 HG23 ILE A 10 8.471 4.373 1.243 1.00 0.92 H new ATOM 0 HD11 ILE A 10 11.668 2.137 2.316 1.00 1.22 H new ATOM 0 HD12 ILE A 10 9.900 2.325 2.255 1.00 1.22 H new ATOM 0 HD13 ILE A 10 10.722 1.257 1.093 1.00 1.22 H new ATOM 141 N CYS A 11 6.655 2.776 -0.089 1.00 0.40 N ATOM 142 CA CYS A 11 5.239 3.126 -0.434 1.00 0.35 C ATOM 143 C CYS A 11 4.707 4.321 0.377 1.00 0.61 C ATOM 144 O CYS A 11 5.474 4.996 1.035 1.00 0.77 O ATOM 145 CB CYS A 11 4.533 1.823 -0.193 1.00 0.47 C ATOM 146 SG CYS A 11 2.754 1.506 -0.175 1.00 0.66 S ATOM 0 H CYS A 11 6.854 2.840 0.909 1.00 0.40 H new ATOM 0 HA CYS A 11 5.096 3.487 -1.453 1.00 0.35 H new ATOM 0 HB2 CYS A 11 4.935 1.140 -0.941 1.00 0.47 H new ATOM 0 HB3 CYS A 11 4.892 1.481 0.778 1.00 0.47 H new ATOM 151 N SER A 12 3.418 4.522 0.300 1.00 1.01 N ATOM 152 CA SER A 12 2.648 5.606 0.985 1.00 1.32 C ATOM 153 C SER A 12 1.341 5.864 0.200 1.00 1.06 C ATOM 154 O SER A 12 0.969 5.115 -0.682 1.00 0.81 O ATOM 155 CB SER A 12 3.448 6.958 1.050 1.00 1.56 C ATOM 156 OG SER A 12 2.747 7.686 2.060 1.00 2.55 O ATOM 0 H SER A 12 2.817 3.920 -0.263 1.00 1.01 H new ATOM 0 HA SER A 12 2.451 5.273 2.004 1.00 1.32 H new ATOM 0 HB2 SER A 12 4.493 6.798 1.317 1.00 1.56 H new ATOM 0 HB3 SER A 12 3.439 7.481 0.094 1.00 1.56 H new ATOM 0 HG SER A 12 3.391 8.101 2.671 1.00 2.55 H new ATOM 162 N LEU A 13 0.691 6.910 0.576 1.00 1.16 N ATOM 163 CA LEU A 13 -0.603 7.409 -0.009 1.00 0.97 C ATOM 164 C LEU A 13 -0.704 7.085 -1.526 1.00 0.81 C ATOM 165 O LEU A 13 -1.378 6.162 -1.931 1.00 0.78 O ATOM 166 CB LEU A 13 -0.665 8.950 0.278 1.00 0.93 C ATOM 167 CG LEU A 13 -0.462 9.289 1.775 1.00 1.43 C ATOM 168 CD1 LEU A 13 -0.593 10.801 1.920 1.00 1.24 C ATOM 169 CD2 LEU A 13 -1.581 8.659 2.608 1.00 2.45 C ATOM 0 H LEU A 13 1.026 7.503 1.335 1.00 1.16 H new ATOM 0 HA LEU A 13 -1.457 6.909 0.448 1.00 0.97 H new ATOM 0 HB2 LEU A 13 0.100 9.456 -0.312 1.00 0.93 H new ATOM 0 HB3 LEU A 13 -1.629 9.338 -0.050 1.00 0.93 H new ATOM 0 HG LEU A 13 0.507 8.920 2.110 1.00 1.43 H new ATOM 0 HD11 LEU A 13 -0.456 11.080 2.965 1.00 1.24 H new ATOM 0 HD12 LEU A 13 0.166 11.292 1.311 1.00 1.24 H new ATOM 0 HD13 LEU A 13 -1.583 11.114 1.588 1.00 1.24 H new ATOM 0 HD21 LEU A 13 -1.432 8.901 3.660 1.00 2.45 H new ATOM 0 HD22 LEU A 13 -2.544 9.049 2.278 1.00 2.45 H new ATOM 0 HD23 LEU A 13 -1.565 7.577 2.479 1.00 2.45 H new ATOM 181 N TYR A 14 0.005 7.851 -2.313 1.00 0.78 N ATOM 182 CA TYR A 14 0.030 7.676 -3.807 1.00 0.68 C ATOM 183 C TYR A 14 0.098 6.193 -4.202 1.00 0.55 C ATOM 184 O TYR A 14 -0.496 5.759 -5.166 1.00 0.40 O ATOM 185 CB TYR A 14 1.255 8.454 -4.370 1.00 0.68 C ATOM 186 CG TYR A 14 1.181 9.966 -4.088 1.00 1.08 C ATOM 187 CD1 TYR A 14 0.032 10.592 -3.641 1.00 1.94 C ATOM 188 CD2 TYR A 14 2.306 10.736 -4.301 1.00 0.99 C ATOM 189 CE1 TYR A 14 0.014 11.952 -3.414 1.00 2.48 C ATOM 190 CE2 TYR A 14 2.277 12.099 -4.070 1.00 1.69 C ATOM 191 CZ TYR A 14 1.136 12.708 -3.628 1.00 2.34 C ATOM 192 OH TYR A 14 1.127 14.063 -3.404 1.00 3.02 O ATOM 0 H TYR A 14 0.588 8.617 -1.976 1.00 0.78 H new ATOM 0 HA TYR A 14 -0.893 8.072 -4.231 1.00 0.68 H new ATOM 0 HB2 TYR A 14 2.168 8.051 -3.932 1.00 0.68 H new ATOM 0 HB3 TYR A 14 1.319 8.292 -5.446 1.00 0.68 H new ATOM 0 HD1 TYR A 14 -0.861 10.010 -3.468 1.00 1.94 H new ATOM 0 HD2 TYR A 14 3.216 10.271 -4.651 1.00 0.99 H new ATOM 0 HE1 TYR A 14 -0.892 12.425 -3.065 1.00 2.48 H new ATOM 0 HE2 TYR A 14 3.166 12.689 -4.241 1.00 1.69 H new ATOM 0 HH TYR A 14 2.011 14.434 -3.608 1.00 3.02 H new ATOM 202 N GLN A 15 0.846 5.468 -3.414 1.00 0.64 N ATOM 203 CA GLN A 15 1.030 4.001 -3.641 1.00 0.56 C ATOM 204 C GLN A 15 -0.395 3.426 -3.479 1.00 0.52 C ATOM 205 O GLN A 15 -1.014 3.042 -4.450 1.00 0.38 O ATOM 206 CB GLN A 15 2.007 3.498 -2.558 1.00 0.67 C ATOM 207 CG GLN A 15 2.916 2.402 -3.171 1.00 0.66 C ATOM 208 CD GLN A 15 4.101 2.975 -3.914 1.00 0.43 C ATOM 209 OE1 GLN A 15 4.447 4.191 -3.699 1.00 1.18 O flip ATOM 210 NE2 GLN A 15 4.751 2.337 -4.706 1.00 0.78 N flip ATOM 0 H GLN A 15 1.348 5.836 -2.606 1.00 0.64 H new ATOM 0 HA GLN A 15 1.445 3.716 -4.608 1.00 0.56 H new ATOM 0 HB2 GLN A 15 2.612 4.324 -2.184 1.00 0.67 H new ATOM 0 HB3 GLN A 15 1.454 3.097 -1.708 1.00 0.67 H new ATOM 0 HG2 GLN A 15 3.273 1.746 -2.377 1.00 0.66 H new ATOM 0 HG3 GLN A 15 2.328 1.787 -3.852 1.00 0.66 H new ATOM 0 HE21 GLN A 15 4.506 1.367 -4.903 1.00 0.78 H new ATOM 0 HE22 GLN A 15 5.546 2.768 -5.178 1.00 0.78 H new ATOM 219 N LEU A 16 -0.855 3.388 -2.252 1.00 0.71 N ATOM 220 CA LEU A 16 -2.220 2.882 -1.917 1.00 0.79 C ATOM 221 C LEU A 16 -3.196 3.233 -3.083 1.00 0.70 C ATOM 222 O LEU A 16 -3.787 2.394 -3.739 1.00 0.71 O ATOM 223 CB LEU A 16 -2.557 3.580 -0.558 1.00 0.88 C ATOM 224 CG LEU A 16 -1.579 3.070 0.533 1.00 0.91 C ATOM 225 CD1 LEU A 16 -1.309 4.158 1.558 1.00 0.88 C ATOM 226 CD2 LEU A 16 -2.343 2.045 1.291 1.00 1.42 C ATOM 0 H LEU A 16 -0.319 3.699 -1.442 1.00 0.71 H new ATOM 0 HA LEU A 16 -2.298 1.800 -1.807 1.00 0.79 H new ATOM 0 HB2 LEU A 16 -2.474 4.662 -0.661 1.00 0.88 H new ATOM 0 HB3 LEU A 16 -3.586 3.365 -0.270 1.00 0.88 H new ATOM 0 HG LEU A 16 -0.652 2.729 0.071 1.00 0.91 H new ATOM 0 HD11 LEU A 16 -0.621 3.782 2.315 1.00 0.88 H new ATOM 0 HD12 LEU A 16 -0.867 5.022 1.063 1.00 0.88 H new ATOM 0 HD13 LEU A 16 -2.245 4.451 2.032 1.00 0.88 H new ATOM 0 HD21 LEU A 16 -1.716 1.636 2.083 1.00 1.42 H new ATOM 0 HD22 LEU A 16 -3.230 2.503 1.730 1.00 1.42 H new ATOM 0 HD23 LEU A 16 -2.645 1.243 0.617 1.00 1.42 H new ATOM 238 N GLU A 17 -3.282 4.513 -3.290 1.00 0.68 N ATOM 239 CA GLU A 17 -4.146 5.124 -4.340 1.00 0.54 C ATOM 240 C GLU A 17 -4.067 4.483 -5.746 1.00 0.37 C ATOM 241 O GLU A 17 -5.034 3.931 -6.239 1.00 0.35 O ATOM 242 CB GLU A 17 -3.769 6.611 -4.458 1.00 0.57 C ATOM 243 CG GLU A 17 -3.946 7.406 -3.125 1.00 0.88 C ATOM 244 CD GLU A 17 -3.191 8.738 -3.175 1.00 1.05 C ATOM 245 OE1 GLU A 17 -3.021 9.255 -4.263 1.00 0.65 O ATOM 246 OE2 GLU A 17 -2.819 9.171 -2.105 1.00 2.08 O ATOM 0 H GLU A 17 -2.760 5.199 -2.744 1.00 0.68 H new ATOM 0 HA GLU A 17 -5.172 4.957 -4.011 1.00 0.54 H new ATOM 0 HB2 GLU A 17 -2.732 6.690 -4.784 1.00 0.57 H new ATOM 0 HB3 GLU A 17 -4.382 7.073 -5.232 1.00 0.57 H new ATOM 0 HG2 GLU A 17 -5.005 7.591 -2.946 1.00 0.88 H new ATOM 0 HG3 GLU A 17 -3.581 6.808 -2.290 1.00 0.88 H new ATOM 253 N ASN A 18 -2.910 4.604 -6.332 1.00 0.28 N ATOM 254 CA ASN A 18 -2.620 4.059 -7.694 1.00 0.16 C ATOM 255 C ASN A 18 -2.434 2.527 -7.766 1.00 0.19 C ATOM 256 O ASN A 18 -2.404 1.941 -8.828 1.00 0.43 O ATOM 257 CB ASN A 18 -1.367 4.832 -8.158 1.00 0.46 C ATOM 258 CG ASN A 18 -1.753 6.289 -8.313 1.00 1.41 C ATOM 259 OD1 ASN A 18 -2.238 6.723 -9.327 1.00 2.25 O ATOM 260 ND2 ASN A 18 -1.578 7.110 -7.348 1.00 1.90 N ATOM 0 H ASN A 18 -2.116 5.080 -5.904 1.00 0.28 H new ATOM 0 HA ASN A 18 -3.478 4.206 -8.349 1.00 0.16 H new ATOM 0 HB2 ASN A 18 -0.562 4.725 -7.431 1.00 0.46 H new ATOM 0 HB3 ASN A 18 -0.999 4.432 -9.103 1.00 0.46 H new ATOM 0 HD21 ASN A 18 -1.846 8.088 -7.456 1.00 1.90 H new ATOM 0 HD22 ASN A 18 -1.170 6.786 -6.471 1.00 1.90 H new ATOM 267 N TYR A 19 -2.305 1.929 -6.621 1.00 0.31 N ATOM 268 CA TYR A 19 -2.119 0.447 -6.521 1.00 0.67 C ATOM 269 C TYR A 19 -3.407 -0.326 -6.147 1.00 1.17 C ATOM 270 O TYR A 19 -3.459 -1.506 -6.428 1.00 1.95 O ATOM 271 CB TYR A 19 -0.992 0.170 -5.474 1.00 0.49 C ATOM 272 CG TYR A 19 0.443 0.382 -5.971 1.00 0.84 C ATOM 273 CD1 TYR A 19 0.792 0.932 -7.190 1.00 1.71 C ATOM 274 CD2 TYR A 19 1.451 -0.020 -5.125 1.00 1.28 C ATOM 275 CE1 TYR A 19 2.127 1.070 -7.539 1.00 2.25 C ATOM 276 CE2 TYR A 19 2.768 0.123 -5.481 1.00 1.78 C ATOM 277 CZ TYR A 19 3.116 0.663 -6.684 1.00 2.11 C ATOM 278 OH TYR A 19 4.447 0.783 -7.002 1.00 2.75 O ATOM 0 H TYR A 19 -2.320 2.412 -5.723 1.00 0.31 H new ATOM 0 HA TYR A 19 -1.844 0.080 -7.510 1.00 0.67 H new ATOM 0 HB2 TYR A 19 -1.157 0.815 -4.611 1.00 0.49 H new ATOM 0 HB3 TYR A 19 -1.089 -0.859 -5.127 1.00 0.49 H new ATOM 0 HD1 TYR A 19 0.021 1.256 -7.874 1.00 1.71 H new ATOM 0 HD2 TYR A 19 1.202 -0.454 -4.168 1.00 1.28 H new ATOM 0 HE1 TYR A 19 2.389 1.502 -8.493 1.00 2.25 H new ATOM 0 HE2 TYR A 19 3.541 -0.197 -4.798 1.00 1.78 H new ATOM 0 HH TYR A 19 4.574 1.555 -7.592 1.00 2.75 H new ATOM 288 N CYS A 20 -4.393 0.290 -5.533 1.00 0.88 N ATOM 289 CA CYS A 20 -5.635 -0.505 -5.192 1.00 1.55 C ATOM 290 C CYS A 20 -6.833 -0.361 -6.192 1.00 1.21 C ATOM 291 O CYS A 20 -6.600 -0.549 -7.361 1.00 1.81 O ATOM 292 CB CYS A 20 -6.001 -0.086 -3.714 1.00 2.20 C ATOM 293 SG CYS A 20 -7.279 1.132 -3.324 1.00 1.72 S ATOM 0 H CYS A 20 -4.402 1.272 -5.259 1.00 0.88 H new ATOM 0 HA CYS A 20 -5.423 -1.571 -5.280 1.00 1.55 H new ATOM 0 HB2 CYS A 20 -6.277 -1.002 -3.192 1.00 2.20 H new ATOM 0 HB3 CYS A 20 -5.079 0.275 -3.258 1.00 2.20 H new ATOM 298 N ASN A 21 -8.001 -0.049 -5.687 1.00 0.80 N ATOM 299 CA ASN A 21 -9.310 0.146 -6.406 1.00 1.39 C ATOM 300 C ASN A 21 -9.628 -0.891 -7.504 1.00 2.36 C ATOM 301 O ASN A 21 -9.661 -0.563 -8.677 1.00 3.91 O ATOM 302 CB ASN A 21 -9.379 1.633 -7.005 1.00 1.82 C ATOM 303 CG ASN A 21 -8.216 2.095 -7.845 1.00 1.70 C ATOM 304 OD1 ASN A 21 -7.865 3.258 -7.844 1.00 2.20 O ATOM 305 ND2 ASN A 21 -7.565 1.289 -8.573 1.00 1.47 N ATOM 306 OXT ASN A 21 -9.835 -2.004 -7.043 1.00 1.62 O ATOM 0 H ASN A 21 -8.108 0.095 -4.683 1.00 0.80 H new ATOM 0 HA ASN A 21 -10.081 -0.010 -5.651 1.00 1.39 H new ATOM 0 HB2 ASN A 21 -10.283 1.712 -7.609 1.00 1.82 H new ATOM 0 HB3 ASN A 21 -9.490 2.327 -6.172 1.00 1.82 H new ATOM 0 HD21 ASN A 21 -6.779 1.625 -9.129 1.00 1.47 H new ATOM 0 HD22 ASN A 21 -7.827 0.304 -8.603 1.00 1.47 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 6.540 13.361 0.290 1.00 3.49 N ATOM 315 CA PHE B 1 6.447 12.575 1.576 1.00 2.70 C ATOM 316 C PHE B 1 6.568 11.088 1.152 1.00 2.51 C ATOM 317 O PHE B 1 6.625 10.862 -0.038 1.00 3.21 O ATOM 318 CB PHE B 1 5.054 12.811 2.269 1.00 2.62 C ATOM 319 CG PHE B 1 4.031 12.261 1.282 1.00 3.43 C ATOM 320 CD1 PHE B 1 3.568 13.028 0.236 1.00 5.01 C ATOM 321 CD2 PHE B 1 3.601 10.960 1.407 1.00 2.94 C ATOM 322 CE1 PHE B 1 2.694 12.487 -0.671 1.00 6.04 C ATOM 323 CE2 PHE B 1 2.725 10.423 0.498 1.00 4.18 C ATOM 324 CZ PHE B 1 2.269 11.189 -0.548 1.00 5.67 C ATOM 0 H1 PHE B 1 6.981 14.284 0.478 1.00 3.49 H new ATOM 0 H2 PHE B 1 7.117 12.835 -0.397 1.00 3.49 H new ATOM 0 H3 PHE B 1 5.586 13.506 -0.098 1.00 3.49 H new ATOM 0 HA PHE B 1 7.219 12.874 2.285 1.00 2.70 H new ATOM 0 HB2 PHE B 1 4.996 12.295 3.227 1.00 2.62 H new ATOM 0 HB3 PHE B 1 4.884 13.870 2.466 1.00 2.62 H new ATOM 0 HD1 PHE B 1 3.893 14.053 0.131 1.00 5.01 H new ATOM 0 HD2 PHE B 1 3.956 10.356 2.229 1.00 2.94 H new ATOM 0 HE1 PHE B 1 2.336 13.090 -1.492 1.00 6.04 H new ATOM 0 HE2 PHE B 1 2.394 9.400 0.604 1.00 4.18 H new ATOM 0 HZ PHE B 1 1.581 10.772 -1.268 1.00 5.67 H new ATOM 336 N VAL B 2 6.606 10.162 2.067 1.00 2.11 N ATOM 337 CA VAL B 2 6.712 8.712 1.710 1.00 2.70 C ATOM 338 C VAL B 2 6.034 7.988 2.886 1.00 2.38 C ATOM 339 O VAL B 2 5.082 8.528 3.412 1.00 3.45 O ATOM 340 CB VAL B 2 8.202 8.292 1.568 1.00 3.50 C ATOM 341 CG1 VAL B 2 8.940 9.112 0.503 1.00 5.17 C ATOM 342 CG2 VAL B 2 8.997 8.436 2.886 1.00 2.63 C ATOM 0 H VAL B 2 6.568 10.348 3.069 1.00 2.11 H new ATOM 0 HA VAL B 2 6.244 8.473 0.755 1.00 2.70 H new ATOM 0 HB VAL B 2 8.159 7.243 1.277 1.00 3.50 H new ATOM 0 HG11 VAL B 2 9.977 8.781 0.442 1.00 5.17 H new ATOM 0 HG12 VAL B 2 8.457 8.971 -0.464 1.00 5.17 H new ATOM 0 HG13 VAL B 2 8.912 10.168 0.773 1.00 5.17 H new ATOM 0 HG21 VAL B 2 10.030 8.128 2.723 1.00 2.63 H new ATOM 0 HG22 VAL B 2 8.976 9.476 3.212 1.00 2.63 H new ATOM 0 HG23 VAL B 2 8.547 7.806 3.653 1.00 2.63 H new ATOM 352 N ASN B 3 6.471 6.825 3.280 1.00 1.99 N ATOM 353 CA ASN B 3 5.820 6.137 4.424 1.00 2.67 C ATOM 354 C ASN B 3 6.764 5.375 5.395 1.00 1.92 C ATOM 355 O ASN B 3 6.898 5.709 6.552 1.00 2.33 O ATOM 356 CB ASN B 3 4.753 5.164 3.843 1.00 4.50 C ATOM 357 CG ASN B 3 3.877 4.596 4.936 1.00 5.65 C ATOM 358 OD1 ASN B 3 4.095 3.419 5.395 1.00 6.15 O flip ATOM 359 ND2 ASN B 3 2.964 5.226 5.403 1.00 6.42 N flip ATOM 0 H ASN B 3 7.252 6.322 2.858 1.00 1.99 H new ATOM 0 HA ASN B 3 5.387 6.920 5.047 1.00 2.67 H new ATOM 0 HB2 ASN B 3 4.135 5.690 3.115 1.00 4.50 H new ATOM 0 HB3 ASN B 3 5.249 4.352 3.312 1.00 4.50 H new ATOM 0 HD21 ASN B 3 2.764 6.165 5.060 1.00 6.42 H new ATOM 0 HD22 ASN B 3 2.390 4.820 6.142 1.00 6.42 H new ATOM 366 N GLN B 4 7.364 4.376 4.802 1.00 1.22 N ATOM 367 CA GLN B 4 8.346 3.362 5.339 1.00 0.40 C ATOM 368 C GLN B 4 7.701 2.041 4.878 1.00 0.58 C ATOM 369 O GLN B 4 6.514 2.031 4.626 1.00 1.49 O ATOM 370 CB GLN B 4 8.425 3.391 6.888 1.00 0.61 C ATOM 371 CG GLN B 4 9.349 4.569 7.310 1.00 1.00 C ATOM 372 CD GLN B 4 9.171 4.889 8.780 1.00 1.48 C ATOM 373 OE1 GLN B 4 9.921 4.503 9.639 1.00 2.29 O ATOM 374 NE2 GLN B 4 8.163 5.603 9.115 1.00 1.68 N ATOM 0 H GLN B 4 7.181 4.199 3.814 1.00 1.22 H new ATOM 0 HA GLN B 4 9.366 3.530 4.994 1.00 0.40 H new ATOM 0 HB2 GLN B 4 7.431 3.517 7.316 1.00 0.61 H new ATOM 0 HB3 GLN B 4 8.818 2.447 7.266 1.00 0.61 H new ATOM 0 HG2 GLN B 4 10.389 4.311 7.112 1.00 1.00 H new ATOM 0 HG3 GLN B 4 9.120 5.450 6.711 1.00 1.00 H new ATOM 0 HE21 GLN B 4 7.516 5.939 8.401 1.00 1.68 H new ATOM 0 HE22 GLN B 4 8.006 5.836 10.096 1.00 1.68 H new ATOM 383 N HIS B 5 8.447 0.991 4.757 1.00 0.75 N ATOM 384 CA HIS B 5 7.839 -0.308 4.306 1.00 0.83 C ATOM 385 C HIS B 5 6.526 -0.746 5.019 1.00 0.65 C ATOM 386 O HIS B 5 6.265 -0.481 6.180 1.00 0.57 O ATOM 387 CB HIS B 5 8.863 -1.421 4.461 1.00 1.10 C ATOM 388 CG HIS B 5 10.163 -0.881 3.994 1.00 1.07 C ATOM 389 ND1 HIS B 5 10.511 -0.752 2.779 1.00 0.87 N ATOM 390 CD2 HIS B 5 11.205 -0.402 4.716 1.00 1.29 C ATOM 391 CE1 HIS B 5 11.687 -0.227 2.730 1.00 0.94 C ATOM 392 NE2 HIS B 5 12.171 0.011 3.923 1.00 1.24 N ATOM 0 H HIS B 5 9.449 0.961 4.947 1.00 0.75 H new ATOM 0 HA HIS B 5 7.556 -0.128 3.269 1.00 0.83 H new ATOM 0 HB2 HIS B 5 8.930 -1.742 5.501 1.00 1.10 H new ATOM 0 HB3 HIS B 5 8.575 -2.294 3.876 1.00 1.10 H new ATOM 0 HD1 HIS B 5 9.949 -1.021 1.971 1.00 0.87 H new ATOM 0 HD2 HIS B 5 11.238 -0.364 5.795 1.00 1.29 H new ATOM 0 HE1 HIS B 5 12.212 -0.009 1.812 1.00 0.94 H new ATOM 400 N LEU B 6 5.717 -1.430 4.276 1.00 0.63 N ATOM 401 CA LEU B 6 4.411 -1.929 4.797 1.00 0.51 C ATOM 402 C LEU B 6 4.168 -3.468 4.802 1.00 0.70 C ATOM 403 O LEU B 6 3.551 -3.988 5.714 1.00 1.39 O ATOM 404 CB LEU B 6 3.362 -1.151 3.979 1.00 0.27 C ATOM 405 CG LEU B 6 3.497 0.373 4.243 1.00 0.16 C ATOM 406 CD1 LEU B 6 4.297 1.014 3.128 1.00 0.82 C ATOM 407 CD2 LEU B 6 2.111 1.006 4.226 1.00 0.59 C ATOM 0 H LEU B 6 5.905 -1.674 3.304 1.00 0.63 H new ATOM 0 HA LEU B 6 4.364 -1.747 5.871 1.00 0.51 H new ATOM 0 HB2 LEU B 6 3.494 -1.356 2.917 1.00 0.27 H new ATOM 0 HB3 LEU B 6 2.360 -1.486 4.247 1.00 0.27 H new ATOM 0 HG LEU B 6 3.988 0.523 5.205 1.00 0.16 H new ATOM 0 HD11 LEU B 6 4.390 2.084 3.316 1.00 0.82 H new ATOM 0 HD12 LEU B 6 5.289 0.565 3.087 1.00 0.82 H new ATOM 0 HD13 LEU B 6 3.788 0.855 2.177 1.00 0.82 H new ATOM 0 HD21 LEU B 6 2.198 2.077 4.411 1.00 0.59 H new ATOM 0 HD22 LEU B 6 1.648 0.842 3.253 1.00 0.59 H new ATOM 0 HD23 LEU B 6 1.494 0.553 5.002 1.00 0.59 H new ATOM 419 N CYS B 7 4.654 -4.137 3.795 1.00 0.37 N ATOM 420 CA CYS B 7 4.527 -5.642 3.592 1.00 0.42 C ATOM 421 C CYS B 7 3.270 -6.419 4.100 1.00 0.58 C ATOM 422 O CYS B 7 2.498 -6.926 3.308 1.00 1.68 O ATOM 423 CB CYS B 7 5.782 -6.306 4.211 1.00 0.47 C ATOM 424 SG CYS B 7 7.375 -6.021 3.413 1.00 0.82 S ATOM 0 H CYS B 7 5.173 -3.682 3.044 1.00 0.37 H new ATOM 0 HA CYS B 7 4.415 -5.720 2.511 1.00 0.42 H new ATOM 0 HB2 CYS B 7 5.862 -5.969 5.245 1.00 0.47 H new ATOM 0 HB3 CYS B 7 5.611 -7.382 4.239 1.00 0.47 H new ATOM 429 N GLY B 8 3.091 -6.496 5.389 1.00 0.68 N ATOM 430 CA GLY B 8 1.909 -7.230 5.994 1.00 0.63 C ATOM 431 C GLY B 8 0.967 -6.289 6.737 1.00 0.84 C ATOM 432 O GLY B 8 0.413 -5.400 6.128 1.00 0.93 O ATOM 0 H GLY B 8 3.719 -6.077 6.075 1.00 0.68 H new ATOM 0 HA2 GLY B 8 1.359 -7.743 5.205 1.00 0.63 H new ATOM 0 HA3 GLY B 8 2.271 -7.996 6.680 1.00 0.63 H new ATOM 436 N SER B 9 0.791 -6.498 8.017 1.00 0.93 N ATOM 437 CA SER B 9 -0.116 -5.628 8.872 1.00 1.18 C ATOM 438 C SER B 9 -0.227 -4.184 8.376 1.00 1.01 C ATOM 439 O SER B 9 -1.264 -3.724 7.956 1.00 1.24 O ATOM 440 CB SER B 9 0.408 -5.586 10.313 1.00 1.37 C ATOM 441 OG SER B 9 0.556 -6.971 10.622 1.00 1.30 O ATOM 0 H SER B 9 1.245 -7.253 8.531 1.00 0.93 H new ATOM 0 HA SER B 9 -1.105 -6.083 8.812 1.00 1.18 H new ATOM 0 HB2 SER B 9 1.354 -5.049 10.386 1.00 1.37 H new ATOM 0 HB3 SER B 9 -0.292 -5.091 10.986 1.00 1.37 H new ATOM 0 HG SER B 9 0.894 -7.068 11.537 1.00 1.30 H new ATOM 447 N HIS B 10 0.890 -3.519 8.452 1.00 0.73 N ATOM 448 CA HIS B 10 1.010 -2.099 8.021 1.00 0.56 C ATOM 449 C HIS B 10 0.340 -1.874 6.632 1.00 0.44 C ATOM 450 O HIS B 10 -0.567 -1.079 6.470 1.00 0.56 O ATOM 451 CB HIS B 10 2.540 -1.793 8.028 1.00 0.48 C ATOM 452 CG HIS B 10 2.792 -0.295 7.979 1.00 0.84 C ATOM 453 ND1 HIS B 10 3.898 0.288 7.654 1.00 1.02 N ATOM 454 CD2 HIS B 10 1.935 0.737 8.277 1.00 1.46 C ATOM 455 CE1 HIS B 10 3.745 1.574 7.743 1.00 1.57 C ATOM 456 NE2 HIS B 10 2.537 1.897 8.127 1.00 1.92 N ATOM 0 H HIS B 10 1.758 -3.918 8.809 1.00 0.73 H new ATOM 0 HA HIS B 10 0.485 -1.415 8.688 1.00 0.56 H new ATOM 0 HB2 HIS B 10 2.995 -2.214 8.925 1.00 0.48 H new ATOM 0 HB3 HIS B 10 3.015 -2.274 7.173 1.00 0.48 H new ATOM 0 HD1 HIS B 10 4.756 -0.187 7.372 1.00 1.02 H new ATOM 0 HD2 HIS B 10 0.909 0.613 8.591 1.00 1.46 H new ATOM 0 HE1 HIS B 10 4.522 2.292 7.526 1.00 1.57 H new ATOM 464 N LEU B 11 0.840 -2.625 5.687 1.00 0.40 N ATOM 465 CA LEU B 11 0.346 -2.572 4.270 1.00 0.47 C ATOM 466 C LEU B 11 -1.165 -2.779 4.154 1.00 0.70 C ATOM 467 O LEU B 11 -1.889 -1.934 3.653 1.00 0.71 O ATOM 468 CB LEU B 11 1.172 -3.664 3.468 1.00 0.49 C ATOM 469 CG LEU B 11 1.071 -3.398 1.985 1.00 0.56 C ATOM 470 CD1 LEU B 11 2.258 -4.062 1.282 1.00 0.41 C ATOM 471 CD2 LEU B 11 -0.161 -4.100 1.423 1.00 0.78 C ATOM 0 H LEU B 11 1.594 -3.295 5.839 1.00 0.40 H new ATOM 0 HA LEU B 11 0.506 -1.579 3.851 1.00 0.47 H new ATOM 0 HB2 LEU B 11 2.216 -3.644 3.780 1.00 0.49 H new ATOM 0 HB3 LEU B 11 0.791 -4.660 3.695 1.00 0.49 H new ATOM 0 HG LEU B 11 1.036 -2.320 1.829 1.00 0.56 H new ATOM 0 HD11 LEU B 11 2.196 -3.877 0.210 1.00 0.41 H new ATOM 0 HD12 LEU B 11 3.189 -3.647 1.669 1.00 0.41 H new ATOM 0 HD13 LEU B 11 2.236 -5.136 1.466 1.00 0.41 H new ATOM 0 HD21 LEU B 11 -0.233 -3.907 0.353 1.00 0.78 H new ATOM 0 HD22 LEU B 11 -0.078 -5.173 1.594 1.00 0.78 H new ATOM 0 HD23 LEU B 11 -1.054 -3.722 1.921 1.00 0.78 H new ATOM 483 N VAL B 12 -1.599 -3.906 4.642 1.00 0.92 N ATOM 484 CA VAL B 12 -3.064 -4.193 4.560 1.00 1.15 C ATOM 485 C VAL B 12 -3.887 -3.106 5.263 1.00 1.13 C ATOM 486 O VAL B 12 -4.830 -2.648 4.668 1.00 1.23 O ATOM 487 CB VAL B 12 -3.383 -5.607 5.181 1.00 1.34 C ATOM 488 CG1 VAL B 12 -2.658 -6.688 4.371 1.00 1.07 C ATOM 489 CG2 VAL B 12 -2.925 -5.748 6.630 1.00 1.90 C ATOM 0 H VAL B 12 -1.025 -4.625 5.083 1.00 0.92 H new ATOM 0 HA VAL B 12 -3.344 -4.198 3.507 1.00 1.15 H new ATOM 0 HB VAL B 12 -4.467 -5.717 5.151 1.00 1.34 H new ATOM 0 HG11 VAL B 12 -2.875 -7.668 4.796 1.00 1.07 H new ATOM 0 HG12 VAL B 12 -2.999 -6.658 3.336 1.00 1.07 H new ATOM 0 HG13 VAL B 12 -1.583 -6.508 4.404 1.00 1.07 H new ATOM 0 HG21 VAL B 12 -3.175 -6.744 6.995 1.00 1.90 H new ATOM 0 HG22 VAL B 12 -1.846 -5.601 6.687 1.00 1.90 H new ATOM 0 HG23 VAL B 12 -3.426 -5.000 7.244 1.00 1.90 H new ATOM 499 N GLU B 13 -3.547 -2.714 6.461 1.00 1.04 N ATOM 500 CA GLU B 13 -4.315 -1.645 7.200 1.00 0.94 C ATOM 501 C GLU B 13 -4.404 -0.341 6.336 1.00 0.78 C ATOM 502 O GLU B 13 -5.448 0.160 5.926 1.00 0.74 O ATOM 503 CB GLU B 13 -3.553 -1.438 8.528 1.00 1.01 C ATOM 504 CG GLU B 13 -4.588 -1.133 9.640 1.00 1.31 C ATOM 505 CD GLU B 13 -5.501 0.029 9.274 1.00 3.08 C ATOM 506 OE1 GLU B 13 -4.956 1.111 9.163 1.00 3.99 O ATOM 507 OE2 GLU B 13 -6.673 -0.270 9.135 1.00 3.95 O ATOM 0 H GLU B 13 -2.753 -3.093 6.978 1.00 1.04 H new ATOM 0 HA GLU B 13 -5.349 -1.927 7.399 1.00 0.94 H new ATOM 0 HB2 GLU B 13 -2.978 -2.329 8.779 1.00 1.01 H new ATOM 0 HB3 GLU B 13 -2.843 -0.616 8.434 1.00 1.01 H new ATOM 0 HG2 GLU B 13 -5.191 -2.022 9.826 1.00 1.31 H new ATOM 0 HG3 GLU B 13 -4.064 -0.903 10.568 1.00 1.31 H new ATOM 514 N ALA B 14 -3.237 0.187 6.047 1.00 0.70 N ATOM 515 CA ALA B 14 -3.179 1.433 5.223 1.00 0.66 C ATOM 516 C ALA B 14 -4.121 1.282 4.050 1.00 0.76 C ATOM 517 O ALA B 14 -4.983 2.095 3.826 1.00 0.71 O ATOM 518 CB ALA B 14 -1.836 1.614 4.698 1.00 0.70 C ATOM 0 H ALA B 14 -2.335 -0.186 6.342 1.00 0.70 H new ATOM 0 HA ALA B 14 -3.456 2.287 5.841 1.00 0.66 H new ATOM 0 HB1 ALA B 14 -1.799 2.523 4.098 1.00 0.70 H new ATOM 0 HB2 ALA B 14 -1.130 1.696 5.525 1.00 0.70 H new ATOM 0 HB3 ALA B 14 -1.570 0.759 4.077 1.00 0.70 H new ATOM 524 N LEU B 15 -3.923 0.238 3.295 1.00 1.01 N ATOM 525 CA LEU B 15 -4.819 0.029 2.154 1.00 1.30 C ATOM 526 C LEU B 15 -6.252 0.060 2.685 1.00 1.31 C ATOM 527 O LEU B 15 -7.011 0.913 2.280 1.00 1.26 O ATOM 528 CB LEU B 15 -4.377 -1.302 1.545 1.00 1.77 C ATOM 529 CG LEU B 15 -3.292 -1.028 0.497 1.00 1.14 C ATOM 530 CD1 LEU B 15 -2.854 -2.408 0.082 1.00 1.14 C ATOM 531 CD2 LEU B 15 -3.996 -0.394 -0.714 1.00 1.52 C ATOM 0 H LEU B 15 -3.191 -0.461 3.424 1.00 1.01 H new ATOM 0 HA LEU B 15 -4.779 0.788 1.373 1.00 1.30 H new ATOM 0 HB2 LEU B 15 -3.993 -1.964 2.322 1.00 1.77 H new ATOM 0 HB3 LEU B 15 -5.226 -1.808 1.086 1.00 1.77 H new ATOM 0 HG LEU B 15 -2.479 -0.394 0.850 1.00 1.14 H new ATOM 0 HD11 LEU B 15 -2.072 -2.330 -0.673 1.00 1.14 H new ATOM 0 HD12 LEU B 15 -2.469 -2.944 0.950 1.00 1.14 H new ATOM 0 HD13 LEU B 15 -3.704 -2.951 -0.331 1.00 1.14 H new ATOM 0 HD21 LEU B 15 -3.262 -0.180 -1.491 1.00 1.52 H new ATOM 0 HD22 LEU B 15 -4.744 -1.085 -1.103 1.00 1.52 H new ATOM 0 HD23 LEU B 15 -4.482 0.533 -0.408 1.00 1.52 H new ATOM 543 N TYR B 16 -6.558 -0.852 3.560 1.00 1.38 N ATOM 544 CA TYR B 16 -7.894 -1.018 4.226 1.00 1.52 C ATOM 545 C TYR B 16 -8.729 0.245 4.314 1.00 1.20 C ATOM 546 O TYR B 16 -9.906 0.288 4.017 1.00 1.37 O ATOM 547 CB TYR B 16 -7.652 -1.568 5.638 1.00 1.71 C ATOM 548 CG TYR B 16 -8.261 -2.936 5.740 1.00 1.82 C ATOM 549 CD1 TYR B 16 -9.609 -3.103 5.576 1.00 1.61 C ATOM 550 CD2 TYR B 16 -7.457 -4.012 5.988 1.00 2.87 C ATOM 551 CE1 TYR B 16 -10.154 -4.357 5.660 1.00 1.62 C ATOM 552 CE2 TYR B 16 -8.001 -5.266 6.070 1.00 3.16 C ATOM 553 CZ TYR B 16 -9.352 -5.448 5.908 1.00 2.25 C ATOM 554 OH TYR B 16 -9.893 -6.707 5.998 1.00 2.57 O ATOM 0 H TYR B 16 -5.881 -1.549 3.868 1.00 1.38 H new ATOM 0 HA TYR B 16 -8.473 -1.700 3.603 1.00 1.52 H new ATOM 0 HB2 TYR B 16 -6.583 -1.615 5.846 1.00 1.71 H new ATOM 0 HB3 TYR B 16 -8.092 -0.903 6.382 1.00 1.71 H new ATOM 0 HD1 TYR B 16 -10.241 -2.249 5.381 1.00 1.61 H new ATOM 0 HD2 TYR B 16 -6.394 -3.874 6.119 1.00 2.87 H new ATOM 0 HE1 TYR B 16 -11.218 -4.490 5.531 1.00 1.62 H new ATOM 0 HE2 TYR B 16 -7.364 -6.116 6.263 1.00 3.16 H new ATOM 0 HH TYR B 16 -9.181 -7.357 6.176 1.00 2.57 H new ATOM 564 N LEU B 17 -8.025 1.233 4.748 1.00 0.79 N ATOM 565 CA LEU B 17 -8.628 2.596 4.931 1.00 0.52 C ATOM 566 C LEU B 17 -8.247 3.678 3.971 1.00 0.33 C ATOM 567 O LEU B 17 -9.076 4.327 3.368 1.00 0.39 O ATOM 568 CB LEU B 17 -8.263 3.195 6.286 1.00 0.81 C ATOM 569 CG LEU B 17 -8.076 2.152 7.285 1.00 0.81 C ATOM 570 CD1 LEU B 17 -7.608 2.797 8.584 1.00 1.23 C ATOM 571 CD2 LEU B 17 -9.366 1.381 7.575 1.00 1.66 C ATOM 0 H LEU B 17 -7.037 1.169 4.993 1.00 0.79 H new ATOM 0 HA LEU B 17 -9.680 2.351 4.785 1.00 0.52 H new ATOM 0 HB2 LEU B 17 -7.350 3.783 6.194 1.00 0.81 H new ATOM 0 HB3 LEU B 17 -9.049 3.877 6.610 1.00 0.81 H new ATOM 0 HG LEU B 17 -7.342 1.449 6.892 1.00 0.81 H new ATOM 0 HD11 LEU B 17 -7.464 2.027 9.341 1.00 1.23 H new ATOM 0 HD12 LEU B 17 -6.666 3.318 8.413 1.00 1.23 H new ATOM 0 HD13 LEU B 17 -8.359 3.508 8.928 1.00 1.23 H new ATOM 0 HD21 LEU B 17 -9.171 0.616 8.326 1.00 1.66 H new ATOM 0 HD22 LEU B 17 -10.125 2.069 7.946 1.00 1.66 H new ATOM 0 HD23 LEU B 17 -9.721 0.909 6.659 1.00 1.66 H new ATOM 583 N VAL B 18 -6.967 3.829 3.858 1.00 0.55 N ATOM 584 CA VAL B 18 -6.463 4.886 2.974 1.00 0.57 C ATOM 585 C VAL B 18 -7.003 4.797 1.545 1.00 0.69 C ATOM 586 O VAL B 18 -7.245 5.770 0.859 1.00 0.89 O ATOM 587 CB VAL B 18 -4.900 4.865 2.921 1.00 0.89 C ATOM 588 CG1 VAL B 18 -4.420 6.069 2.067 1.00 1.03 C ATOM 589 CG2 VAL B 18 -4.308 5.048 4.321 1.00 1.00 C ATOM 0 H VAL B 18 -6.259 3.271 4.335 1.00 0.55 H new ATOM 0 HA VAL B 18 -6.821 5.821 3.405 1.00 0.57 H new ATOM 0 HB VAL B 18 -4.581 3.910 2.503 1.00 0.89 H new ATOM 0 HG11 VAL B 18 -3.331 6.070 2.019 1.00 1.03 H new ATOM 0 HG12 VAL B 18 -4.827 5.986 1.059 1.00 1.03 H new ATOM 0 HG13 VAL B 18 -4.764 6.998 2.522 1.00 1.03 H new ATOM 0 HG21 VAL B 18 -3.220 5.030 4.261 1.00 1.00 H new ATOM 0 HG22 VAL B 18 -4.633 6.004 4.731 1.00 1.00 H new ATOM 0 HG23 VAL B 18 -4.649 4.240 4.969 1.00 1.00 H new ATOM 599 N CYS B 19 -7.170 3.570 1.162 1.00 0.74 N ATOM 600 CA CYS B 19 -7.678 3.247 -0.199 1.00 0.87 C ATOM 601 C CYS B 19 -9.040 2.515 -0.196 1.00 0.38 C ATOM 602 O CYS B 19 -9.925 2.858 -0.946 1.00 0.91 O ATOM 603 CB CYS B 19 -6.542 2.439 -0.819 1.00 1.80 C ATOM 604 SG CYS B 19 -6.269 2.701 -2.579 1.00 2.16 S ATOM 0 H CYS B 19 -6.973 2.757 1.745 1.00 0.74 H new ATOM 0 HA CYS B 19 -7.911 4.140 -0.779 1.00 0.87 H new ATOM 0 HB2 CYS B 19 -5.620 2.676 -0.288 1.00 1.80 H new ATOM 0 HB3 CYS B 19 -6.742 1.380 -0.655 1.00 1.80 H new ATOM 609 N GLY B 20 -9.135 1.533 0.655 1.00 0.37 N ATOM 610 CA GLY B 20 -10.342 0.646 0.869 1.00 0.96 C ATOM 611 C GLY B 20 -11.692 1.058 0.321 1.00 1.02 C ATOM 612 O GLY B 20 -12.346 0.299 -0.364 1.00 1.08 O ATOM 0 H GLY B 20 -8.359 1.282 1.268 1.00 0.37 H new ATOM 0 HA2 GLY B 20 -10.105 -0.331 0.447 1.00 0.96 H new ATOM 0 HA3 GLY B 20 -10.457 0.509 1.944 1.00 0.96 H new ATOM 616 N GLU B 21 -12.083 2.248 0.647 1.00 1.38 N ATOM 617 CA GLU B 21 -13.385 2.794 0.187 1.00 1.84 C ATOM 618 C GLU B 21 -13.484 3.096 -1.362 1.00 2.15 C ATOM 619 O GLU B 21 -13.688 4.200 -1.828 1.00 3.25 O ATOM 620 CB GLU B 21 -13.594 4.026 1.107 1.00 1.84 C ATOM 621 CG GLU B 21 -15.083 4.513 0.992 1.00 2.30 C ATOM 622 CD GLU B 21 -15.454 5.452 2.133 1.00 2.77 C ATOM 623 OE1 GLU B 21 -15.492 4.935 3.236 1.00 2.28 O ATOM 624 OE2 GLU B 21 -15.674 6.610 1.836 1.00 3.91 O ATOM 0 H GLU B 21 -11.541 2.886 1.230 1.00 1.38 H new ATOM 0 HA GLU B 21 -14.189 2.064 0.278 1.00 1.84 H new ATOM 0 HB2 GLU B 21 -13.363 3.766 2.140 1.00 1.84 H new ATOM 0 HB3 GLU B 21 -12.914 4.828 0.820 1.00 1.84 H new ATOM 0 HG2 GLU B 21 -15.228 5.022 0.039 1.00 2.30 H new ATOM 0 HG3 GLU B 21 -15.750 3.651 0.997 1.00 2.30 H new ATOM 631 N ARG B 22 -13.326 2.045 -2.134 1.00 1.29 N ATOM 632 CA ARG B 22 -13.381 2.073 -3.649 1.00 1.43 C ATOM 633 C ARG B 22 -13.109 0.701 -4.357 1.00 1.47 C ATOM 634 O ARG B 22 -13.834 0.346 -5.264 1.00 1.81 O ATOM 635 CB ARG B 22 -12.354 3.145 -4.179 1.00 1.39 C ATOM 636 CG ARG B 22 -10.896 2.767 -3.871 1.00 1.47 C ATOM 637 CD ARG B 22 -10.051 4.022 -4.102 1.00 2.17 C ATOM 638 NE ARG B 22 -8.617 3.611 -3.909 1.00 2.58 N ATOM 639 CZ ARG B 22 -7.719 3.780 -4.788 1.00 2.79 C ATOM 640 NH1 ARG B 22 -7.267 4.922 -4.990 1.00 3.55 N ATOM 641 NH2 ARG B 22 -7.302 2.805 -5.432 1.00 2.60 N ATOM 0 H ARG B 22 -13.151 1.113 -1.759 1.00 1.29 H new ATOM 0 HA ARG B 22 -14.410 2.328 -3.902 1.00 1.43 H new ATOM 0 HB2 ARG B 22 -12.476 3.259 -5.256 1.00 1.39 H new ATOM 0 HB3 ARG B 22 -12.578 4.112 -3.728 1.00 1.39 H new ATOM 0 HG2 ARG B 22 -10.797 2.419 -2.843 1.00 1.47 H new ATOM 0 HG3 ARG B 22 -10.564 1.954 -4.516 1.00 1.47 H new ATOM 0 HD2 ARG B 22 -10.210 4.418 -5.105 1.00 2.17 H new ATOM 0 HD3 ARG B 22 -10.327 4.810 -3.401 1.00 2.17 H new ATOM 0 HE ARG B 22 -8.354 3.174 -3.026 1.00 2.58 H new ATOM 0 HH11 ARG B 22 -7.619 5.713 -4.450 1.00 3.55 H new ATOM 0 HH12 ARG B 22 -6.544 5.067 -5.695 1.00 3.55 H new ATOM 0 HH21 ARG B 22 -7.681 1.875 -5.253 1.00 2.60 H new ATOM 0 HH22 ARG B 22 -6.580 2.933 -6.141 1.00 2.60 H new ATOM 655 N GLY B 23 -12.104 -0.032 -3.945 1.00 1.16 N ATOM 656 CA GLY B 23 -11.746 -1.377 -4.563 1.00 1.17 C ATOM 657 C GLY B 23 -10.439 -1.817 -3.895 1.00 1.43 C ATOM 658 O GLY B 23 -10.175 -1.269 -2.840 1.00 1.90 O ATOM 0 H GLY B 23 -11.488 0.245 -3.180 1.00 1.16 H new ATOM 0 HA2 GLY B 23 -12.537 -2.108 -4.391 1.00 1.17 H new ATOM 0 HA3 GLY B 23 -11.622 -1.289 -5.642 1.00 1.17 H new ATOM 662 N PHE B 24 -9.631 -2.717 -4.399 1.00 1.46 N ATOM 663 CA PHE B 24 -8.386 -3.030 -3.594 1.00 1.46 C ATOM 664 C PHE B 24 -7.029 -3.575 -4.163 1.00 2.30 C ATOM 665 O PHE B 24 -6.798 -3.761 -5.333 1.00 3.79 O ATOM 666 CB PHE B 24 -8.808 -3.990 -2.417 1.00 1.10 C ATOM 667 CG PHE B 24 -8.584 -3.179 -1.133 1.00 0.86 C ATOM 668 CD1 PHE B 24 -7.543 -2.258 -1.036 1.00 0.79 C ATOM 669 CD2 PHE B 24 -9.448 -3.319 -0.079 1.00 2.19 C ATOM 670 CE1 PHE B 24 -7.364 -1.493 0.047 1.00 1.59 C ATOM 671 CE2 PHE B 24 -9.259 -2.539 1.028 1.00 3.33 C ATOM 672 CZ PHE B 24 -8.233 -1.650 1.057 1.00 2.98 C ATOM 0 H PHE B 24 -9.755 -3.226 -5.274 1.00 1.46 H new ATOM 0 HA PHE B 24 -8.079 -2.004 -3.392 1.00 1.46 H new ATOM 0 HB2 PHE B 24 -9.850 -4.295 -2.513 1.00 1.10 H new ATOM 0 HB3 PHE B 24 -8.208 -4.900 -2.417 1.00 1.10 H new ATOM 0 HD1 PHE B 24 -6.857 -2.158 -1.864 1.00 0.79 H new ATOM 0 HD2 PHE B 24 -10.260 -4.030 -0.122 1.00 2.19 H new ATOM 0 HE1 PHE B 24 -6.555 -0.780 0.106 1.00 1.59 H new ATOM 0 HE2 PHE B 24 -9.923 -2.630 1.875 1.00 3.33 H new ATOM 0 HZ PHE B 24 -8.110 -1.038 1.938 1.00 2.98 H new ATOM 682 N TYR B 25 -6.149 -3.822 -3.225 1.00 1.58 N ATOM 683 CA TYR B 25 -4.754 -4.343 -3.439 1.00 2.15 C ATOM 684 C TYR B 25 -4.314 -5.170 -2.197 1.00 2.31 C ATOM 685 O TYR B 25 -4.713 -4.872 -1.089 1.00 3.11 O ATOM 686 CB TYR B 25 -3.934 -3.041 -3.721 1.00 2.75 C ATOM 687 CG TYR B 25 -2.492 -2.874 -3.204 1.00 2.99 C ATOM 688 CD1 TYR B 25 -1.613 -3.892 -2.901 1.00 2.97 C ATOM 689 CD2 TYR B 25 -2.057 -1.576 -3.038 1.00 3.77 C ATOM 690 CE1 TYR B 25 -0.342 -3.612 -2.443 1.00 3.59 C ATOM 691 CE2 TYR B 25 -0.784 -1.300 -2.580 1.00 4.14 C ATOM 692 CZ TYR B 25 0.070 -2.321 -2.283 1.00 4.01 C ATOM 693 OH TYR B 25 1.336 -2.060 -1.833 1.00 4.59 O ATOM 0 H TYR B 25 -6.360 -3.671 -2.239 1.00 1.58 H new ATOM 0 HA TYR B 25 -4.624 -5.044 -4.263 1.00 2.15 H new ATOM 0 HB2 TYR B 25 -3.900 -2.915 -4.803 1.00 2.75 H new ATOM 0 HB3 TYR B 25 -4.513 -2.208 -3.322 1.00 2.75 H new ATOM 0 HD1 TYR B 25 -1.923 -4.919 -3.023 1.00 2.97 H new ATOM 0 HD2 TYR B 25 -2.725 -0.760 -3.271 1.00 3.77 H new ATOM 0 HE1 TYR B 25 0.333 -4.422 -2.209 1.00 3.59 H new ATOM 0 HE2 TYR B 25 -0.465 -0.276 -2.457 1.00 4.14 H new ATOM 0 HH TYR B 25 1.291 -1.455 -1.063 1.00 4.59 H new ATOM 703 N THR B 26 -3.524 -6.181 -2.398 1.00 2.32 N ATOM 704 CA THR B 26 -3.024 -7.051 -1.264 1.00 2.37 C ATOM 705 C THR B 26 -1.490 -7.234 -1.298 1.00 2.55 C ATOM 706 O THR B 26 -0.826 -6.792 -2.216 1.00 3.41 O ATOM 707 CB THR B 26 -3.680 -8.435 -1.355 1.00 2.35 C ATOM 708 OG1 THR B 26 -3.359 -8.869 -2.663 1.00 2.30 O ATOM 709 CG2 THR B 26 -5.188 -8.308 -1.461 1.00 2.06 C ATOM 0 H THR B 26 -3.186 -6.461 -3.319 1.00 2.32 H new ATOM 0 HA THR B 26 -3.288 -6.551 -0.332 1.00 2.37 H new ATOM 0 HB THR B 26 -3.373 -9.050 -0.509 1.00 2.35 H new ATOM 0 HG1 THR B 26 -2.477 -9.296 -2.659 1.00 2.30 H new ATOM 0 HG21 THR B 26 -5.633 -9.301 -1.524 1.00 2.06 H new ATOM 0 HG22 THR B 26 -5.573 -7.793 -0.580 1.00 2.06 H new ATOM 0 HG23 THR B 26 -5.443 -7.738 -2.354 1.00 2.06 H new ATOM 717 N PRO B 27 -0.922 -7.875 -0.304 1.00 2.29 N ATOM 718 CA PRO B 27 0.371 -8.598 -0.507 1.00 2.46 C ATOM 719 C PRO B 27 0.348 -9.601 -1.707 1.00 1.18 C ATOM 720 O PRO B 27 -0.701 -9.906 -2.239 1.00 1.12 O ATOM 721 CB PRO B 27 0.609 -9.241 0.878 1.00 3.72 C ATOM 722 CG PRO B 27 -0.099 -8.233 1.830 1.00 3.36 C ATOM 723 CD PRO B 27 -1.418 -7.953 1.097 1.00 2.66 C ATOM 0 HA PRO B 27 1.193 -7.948 -0.807 1.00 2.46 H new ATOM 0 HB2 PRO B 27 0.175 -10.239 0.945 1.00 3.72 H new ATOM 0 HB3 PRO B 27 1.671 -9.340 1.105 1.00 3.72 H new ATOM 0 HG2 PRO B 27 -0.267 -8.659 2.819 1.00 3.36 H new ATOM 0 HG3 PRO B 27 0.488 -7.325 1.969 1.00 3.36 H new ATOM 0 HD2 PRO B 27 -2.150 -8.749 1.237 1.00 2.66 H new ATOM 0 HD3 PRO B 27 -1.889 -7.026 1.425 1.00 2.66 H new ATOM 731 N LYS B 28 1.516 -10.060 -2.071 1.00 1.56 N ATOM 732 CA LYS B 28 1.756 -11.028 -3.184 1.00 1.51 C ATOM 733 C LYS B 28 3.269 -11.234 -3.432 1.00 1.79 C ATOM 734 O LYS B 28 3.670 -12.342 -3.705 1.00 2.99 O ATOM 735 CB LYS B 28 0.993 -10.486 -4.490 1.00 2.11 C ATOM 736 CG LYS B 28 1.686 -10.906 -5.837 1.00 3.11 C ATOM 737 CD LYS B 28 2.868 -9.913 -6.100 1.00 4.35 C ATOM 738 CE LYS B 28 3.808 -10.348 -7.226 1.00 5.26 C ATOM 739 NZ LYS B 28 5.077 -9.591 -7.057 1.00 5.69 N ATOM 0 H LYS B 28 2.377 -9.779 -1.603 1.00 1.56 H new ATOM 0 HA LYS B 28 1.361 -12.009 -2.921 1.00 1.51 H new ATOM 0 HB2 LYS B 28 -0.031 -10.860 -4.485 1.00 2.11 H new ATOM 0 HB3 LYS B 28 0.936 -9.399 -4.443 1.00 2.11 H new ATOM 0 HG2 LYS B 28 2.055 -11.930 -5.773 1.00 3.11 H new ATOM 0 HG3 LYS B 28 0.971 -10.875 -6.660 1.00 3.11 H new ATOM 0 HD2 LYS B 28 2.458 -8.932 -6.341 1.00 4.35 H new ATOM 0 HD3 LYS B 28 3.445 -9.800 -5.182 1.00 4.35 H new ATOM 0 HE2 LYS B 28 3.992 -11.421 -7.181 1.00 5.26 H new ATOM 0 HE3 LYS B 28 3.364 -10.141 -8.200 1.00 5.26 H new ATOM 0 HZ1 LYS B 28 5.246 -9.004 -7.899 1.00 5.69 H new ATOM 0 HZ2 LYS B 28 5.008 -8.981 -6.218 1.00 5.69 H new ATOM 0 HZ3 LYS B 28 5.866 -10.258 -6.936 1.00 5.69 H new ATOM 753 N THR B 29 3.975 -10.135 -3.291 1.00 1.04 N ATOM 754 CA THR B 29 5.468 -9.971 -3.482 1.00 1.10 C ATOM 755 C THR B 29 6.064 -10.591 -4.765 1.00 1.79 C ATOM 756 O THR B 29 7.024 -10.032 -5.241 1.00 2.43 O ATOM 757 CB THR B 29 6.248 -10.552 -2.312 1.00 1.18 C ATOM 758 OG1 THR B 29 5.875 -11.908 -2.178 1.00 1.94 O ATOM 759 CG2 THR B 29 5.798 -10.007 -0.978 1.00 0.64 C ATOM 760 OXT THR B 29 5.593 -11.575 -5.285 1.00 2.08 O ATOM 0 H THR B 29 3.531 -9.256 -3.024 1.00 1.04 H new ATOM 0 HA THR B 29 5.574 -8.889 -3.560 1.00 1.10 H new ATOM 0 HB THR B 29 7.297 -10.340 -2.517 1.00 1.18 H new ATOM 0 HG1 THR B 29 5.569 -12.250 -3.044 1.00 1.94 H new ATOM 0 HG21 THR B 29 6.391 -10.458 -0.182 1.00 0.64 H new ATOM 0 HG22 THR B 29 5.933 -8.926 -0.963 1.00 0.64 H new ATOM 0 HG23 THR B 29 4.745 -10.243 -0.825 1.00 0.64 H new TER 768 THR B 29