USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 27 THR OG1 : rot 180:sc= 0.765 USER MOD Set 1.2: B 29 LYS NZ :NH3+ -108:sc= -0.863! (180deg=-5.8!) USER MOD Set 2.1: A 12 SER OG : rot -150:sc= 1.12! USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= 2.41 K(o=-0.24,f=-14) USER MOD Set 3.2: A 15 GLN : amide:sc= -2.08! C(o=-0.24!,f=-9.5!) USER MOD Set 3.3: A 19 TYR OH : rot -53:sc= -0.567 USER MOD Single : A 1 GLY N :NH3+ -100:sc= -9.83! (180deg=-11.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 9 SER OG : rot -134:sc= 0.588 USER MOD Single : A 18 ASN : amide:sc= -0.463! X(o=-0.46!,f=-0.11) USER MOD Single : A 21 ASN : amide:sc= -8.96! C(o=-9!,f=-12!) USER MOD Single : B 1 PHE N :NH3+ 160:sc= 0.269 (180deg=0.105) USER MOD Single : B 3 ASN : amide:sc= -0.282 X(o=-0.28,f=0.031) USER MOD Single : B 4 GLN : amide:sc= -2.04 K(o=-2,f=-3.3!) USER MOD Single : B 5 HIS : no HE2:sc= 0.162 K(o=0.16,f=-5.9!) USER MOD Single : B 10 HIS : no HE2:sc= -0.314 K(o=-0.31,f=-3.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0.921 USER MOD Single : B 26 TYR OH : rot 96:sc= 1.05 USER MOD Single : B 30 THR OG1 : rot 82:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.895 -9.435 -2.114 1.00 2.96 N ATOM 2 CA GLY A 1 -1.360 -8.433 -3.140 1.00 2.35 C ATOM 3 C GLY A 1 -1.269 -7.027 -2.579 1.00 1.61 C ATOM 4 O GLY A 1 -2.273 -6.380 -2.377 1.00 1.88 O ATOM 0 H1 GLY A 1 0.084 -9.717 -2.323 1.00 2.96 H new ATOM 0 H2 GLY A 1 -0.938 -9.007 -1.167 1.00 2.96 H new ATOM 0 H3 GLY A 1 -1.510 -10.273 -2.144 1.00 2.96 H new ATOM 0 HA2 GLY A 1 -0.750 -8.513 -4.040 1.00 2.35 H new ATOM 0 HA3 GLY A 1 -2.388 -8.650 -3.431 1.00 2.35 H new ATOM 8 N ILE A 2 -0.046 -6.651 -2.363 1.00 1.73 N ATOM 9 CA ILE A 2 0.427 -5.324 -1.801 1.00 1.07 C ATOM 10 C ILE A 2 1.648 -5.608 -0.930 1.00 0.49 C ATOM 11 O ILE A 2 2.678 -4.960 -0.977 1.00 0.13 O ATOM 12 CB ILE A 2 -0.663 -4.641 -0.892 1.00 1.25 C ATOM 13 CG1 ILE A 2 -0.046 -3.348 -0.271 1.00 0.94 C ATOM 14 CG2 ILE A 2 -1.175 -5.554 0.272 1.00 2.52 C ATOM 15 CD1 ILE A 2 -1.024 -2.654 0.714 1.00 0.76 C ATOM 0 H ILE A 2 0.737 -7.270 -2.573 1.00 1.73 H new ATOM 0 HA ILE A 2 0.645 -4.653 -2.632 1.00 1.07 H new ATOM 0 HB ILE A 2 -1.521 -4.428 -1.529 1.00 1.25 H new ATOM 0 HG12 ILE A 2 0.876 -3.601 0.252 1.00 0.94 H new ATOM 0 HG13 ILE A 2 0.219 -2.654 -1.068 1.00 0.94 H new ATOM 0 HG21 ILE A 2 -1.923 -5.016 0.854 1.00 2.52 H new ATOM 0 HG22 ILE A 2 -1.620 -6.458 -0.144 1.00 2.52 H new ATOM 0 HG23 ILE A 2 -0.339 -5.825 0.917 1.00 2.52 H new ATOM 0 HD11 ILE A 2 -0.555 -1.759 1.123 1.00 0.76 H new ATOM 0 HD12 ILE A 2 -1.936 -2.376 0.186 1.00 0.76 H new ATOM 0 HD13 ILE A 2 -1.269 -3.338 1.526 1.00 0.76 H new ATOM 27 N VAL A 3 1.434 -6.609 -0.136 1.00 0.51 N ATOM 28 CA VAL A 3 2.445 -7.112 0.830 1.00 0.19 C ATOM 29 C VAL A 3 3.817 -7.232 0.161 1.00 0.26 C ATOM 30 O VAL A 3 4.707 -6.462 0.441 1.00 0.61 O ATOM 31 CB VAL A 3 1.892 -8.460 1.349 1.00 0.43 C ATOM 32 CG1 VAL A 3 2.836 -9.035 2.391 1.00 2.29 C ATOM 33 CG2 VAL A 3 0.533 -8.228 2.039 1.00 1.83 C ATOM 0 H VAL A 3 0.555 -7.126 -0.115 1.00 0.51 H new ATOM 0 HA VAL A 3 2.603 -6.431 1.667 1.00 0.19 H new ATOM 0 HB VAL A 3 1.789 -9.141 0.504 1.00 0.43 H new ATOM 0 HG11 VAL A 3 2.443 -9.985 2.754 1.00 2.29 H new ATOM 0 HG12 VAL A 3 3.817 -9.196 1.944 1.00 2.29 H new ATOM 0 HG13 VAL A 3 2.927 -8.338 3.224 1.00 2.29 H new ATOM 0 HG21 VAL A 3 0.144 -9.178 2.405 1.00 1.83 H new ATOM 0 HG22 VAL A 3 0.663 -7.543 2.877 1.00 1.83 H new ATOM 0 HG23 VAL A 3 -0.169 -7.799 1.324 1.00 1.83 H new ATOM 43 N GLU A 4 3.983 -8.169 -0.712 1.00 0.16 N ATOM 44 CA GLU A 4 5.304 -8.312 -1.388 1.00 0.29 C ATOM 45 C GLU A 4 5.759 -6.959 -2.020 1.00 0.59 C ATOM 46 O GLU A 4 6.850 -6.483 -1.772 1.00 1.25 O ATOM 47 CB GLU A 4 5.101 -9.480 -2.406 1.00 0.51 C ATOM 48 CG GLU A 4 4.039 -9.150 -3.529 1.00 1.89 C ATOM 49 CD GLU A 4 2.669 -8.706 -3.031 1.00 2.02 C ATOM 50 OE1 GLU A 4 1.980 -9.445 -2.366 1.00 1.77 O ATOM 51 OE2 GLU A 4 2.337 -7.590 -3.342 1.00 2.92 O ATOM 0 H GLU A 4 3.271 -8.843 -0.992 1.00 0.16 H new ATOM 0 HA GLU A 4 6.121 -8.555 -0.708 1.00 0.29 H new ATOM 0 HB2 GLU A 4 6.056 -9.714 -2.876 1.00 0.51 H new ATOM 0 HB3 GLU A 4 4.784 -10.373 -1.866 1.00 0.51 H new ATOM 0 HG2 GLU A 4 4.445 -8.366 -4.168 1.00 1.89 H new ATOM 0 HG3 GLU A 4 3.910 -10.035 -4.153 1.00 1.89 H new ATOM 58 N GLN A 5 4.931 -6.354 -2.819 1.00 0.31 N ATOM 59 CA GLN A 5 5.274 -5.037 -3.473 1.00 0.51 C ATOM 60 C GLN A 5 5.899 -3.992 -2.512 1.00 0.45 C ATOM 61 O GLN A 5 6.934 -3.454 -2.831 1.00 0.43 O ATOM 62 CB GLN A 5 3.961 -4.526 -4.113 1.00 0.87 C ATOM 63 CG GLN A 5 3.577 -5.484 -5.295 1.00 0.43 C ATOM 64 CD GLN A 5 2.170 -5.211 -5.785 1.00 1.28 C ATOM 65 OE1 GLN A 5 1.926 -4.464 -6.699 1.00 1.93 O ATOM 66 NE2 GLN A 5 1.183 -5.785 -5.208 1.00 2.02 N ATOM 0 H GLN A 5 4.008 -6.715 -3.060 1.00 0.31 H new ATOM 0 HA GLN A 5 6.056 -5.190 -4.216 1.00 0.51 H new ATOM 0 HB2 GLN A 5 3.163 -4.501 -3.371 1.00 0.87 H new ATOM 0 HB3 GLN A 5 4.089 -3.507 -4.478 1.00 0.87 H new ATOM 0 HG2 GLN A 5 4.282 -5.354 -6.116 1.00 0.43 H new ATOM 0 HG3 GLN A 5 3.656 -6.521 -4.967 1.00 0.43 H new ATOM 0 HE21 GLN A 5 1.348 -6.424 -4.431 1.00 2.02 H new ATOM 0 HE22 GLN A 5 0.231 -5.603 -5.525 1.00 2.02 H new ATOM 75 N CYS A 6 5.301 -3.717 -1.385 1.00 0.57 N ATOM 76 CA CYS A 6 5.904 -2.695 -0.435 1.00 0.80 C ATOM 77 C CYS A 6 6.446 -3.230 0.906 1.00 0.76 C ATOM 78 O CYS A 6 7.298 -2.631 1.521 1.00 1.02 O ATOM 79 CB CYS A 6 4.843 -1.622 -0.147 1.00 1.13 C ATOM 80 SG CYS A 6 4.501 -0.446 -1.475 1.00 1.67 S ATOM 0 H CYS A 6 4.429 -4.142 -1.069 1.00 0.57 H new ATOM 0 HA CYS A 6 6.784 -2.311 -0.952 1.00 0.80 H new ATOM 0 HB2 CYS A 6 3.911 -2.125 0.111 1.00 1.13 H new ATOM 0 HB3 CYS A 6 5.156 -1.060 0.733 1.00 1.13 H new ATOM 86 N CYS A 7 5.962 -4.354 1.329 1.00 0.59 N ATOM 87 CA CYS A 7 6.411 -4.963 2.628 1.00 0.69 C ATOM 88 C CYS A 7 7.462 -6.088 2.423 1.00 0.82 C ATOM 89 O CYS A 7 7.675 -6.976 3.223 1.00 1.39 O ATOM 90 CB CYS A 7 5.086 -5.417 3.283 1.00 0.63 C ATOM 91 SG CYS A 7 5.141 -6.375 4.821 1.00 0.84 S ATOM 0 H CYS A 7 5.259 -4.897 0.828 1.00 0.59 H new ATOM 0 HA CYS A 7 6.952 -4.271 3.274 1.00 0.69 H new ATOM 0 HB2 CYS A 7 4.492 -4.523 3.474 1.00 0.63 H new ATOM 0 HB3 CYS A 7 4.543 -6.009 2.547 1.00 0.63 H new ATOM 97 N THR A 8 8.100 -5.986 1.295 1.00 0.61 N ATOM 98 CA THR A 8 9.190 -6.941 0.837 1.00 0.59 C ATOM 99 C THR A 8 10.071 -6.209 -0.183 1.00 1.04 C ATOM 100 O THR A 8 11.275 -6.141 -0.091 1.00 1.66 O ATOM 101 CB THR A 8 8.605 -8.195 0.147 1.00 0.17 C ATOM 102 OG1 THR A 8 7.767 -8.841 1.084 1.00 0.54 O ATOM 103 CG2 THR A 8 9.628 -9.287 -0.006 1.00 0.57 C ATOM 0 H THR A 8 7.911 -5.242 0.623 1.00 0.61 H new ATOM 0 HA THR A 8 9.754 -7.260 1.714 1.00 0.59 H new ATOM 0 HB THR A 8 8.171 -7.849 -0.791 1.00 0.17 H new ATOM 0 HG1 THR A 8 7.377 -9.642 0.676 1.00 0.54 H new ATOM 0 HG21 THR A 8 9.171 -10.147 -0.495 1.00 0.57 H new ATOM 0 HG22 THR A 8 10.459 -8.925 -0.610 1.00 0.57 H new ATOM 0 HG23 THR A 8 9.995 -9.582 0.977 1.00 0.57 H new ATOM 111 N SER A 9 9.387 -5.674 -1.152 1.00 0.79 N ATOM 112 CA SER A 9 9.968 -4.887 -2.299 1.00 1.11 C ATOM 113 C SER A 9 9.605 -3.384 -2.128 1.00 1.47 C ATOM 114 O SER A 9 9.499 -2.894 -1.019 1.00 2.33 O ATOM 115 CB SER A 9 9.368 -5.492 -3.603 1.00 1.12 C ATOM 116 OG SER A 9 10.009 -4.831 -4.696 1.00 1.50 O ATOM 0 H SER A 9 8.371 -5.753 -1.205 1.00 0.79 H new ATOM 0 HA SER A 9 11.056 -4.947 -2.335 1.00 1.11 H new ATOM 0 HB2 SER A 9 9.541 -6.567 -3.646 1.00 1.12 H new ATOM 0 HB3 SER A 9 8.289 -5.341 -3.639 1.00 1.12 H new ATOM 0 HG SER A 9 9.337 -4.566 -5.358 1.00 1.50 H new ATOM 122 N ILE A 10 9.444 -2.711 -3.222 1.00 0.82 N ATOM 123 CA ILE A 10 9.092 -1.279 -3.340 1.00 0.81 C ATOM 124 C ILE A 10 7.933 -1.216 -4.358 1.00 0.48 C ATOM 125 O ILE A 10 7.822 -2.005 -5.282 1.00 0.76 O ATOM 126 CB ILE A 10 10.318 -0.476 -3.874 1.00 0.73 C ATOM 127 CG1 ILE A 10 9.923 1.037 -4.060 1.00 2.33 C ATOM 128 CG2 ILE A 10 10.760 -1.090 -5.215 1.00 1.29 C ATOM 129 CD1 ILE A 10 10.975 1.803 -4.913 1.00 2.70 C ATOM 0 H ILE A 10 9.556 -3.152 -4.135 1.00 0.82 H new ATOM 0 HA ILE A 10 8.807 -0.849 -2.380 1.00 0.81 H new ATOM 0 HB ILE A 10 11.142 -0.528 -3.163 1.00 0.73 H new ATOM 0 HG12 ILE A 10 8.947 1.102 -4.541 1.00 2.33 H new ATOM 0 HG13 ILE A 10 9.830 1.512 -3.083 1.00 2.33 H new ATOM 0 HG21 ILE A 10 11.617 -0.539 -5.602 1.00 1.29 H new ATOM 0 HG22 ILE A 10 11.037 -2.133 -5.064 1.00 1.29 H new ATOM 0 HG23 ILE A 10 9.939 -1.033 -5.930 1.00 1.29 H new ATOM 0 HD11 ILE A 10 10.669 2.844 -5.020 1.00 2.70 H new ATOM 0 HD12 ILE A 10 11.946 1.759 -4.419 1.00 2.70 H new ATOM 0 HD13 ILE A 10 11.049 1.343 -5.899 1.00 2.70 H new ATOM 141 N CYS A 11 7.101 -0.265 -4.132 1.00 0.87 N ATOM 142 CA CYS A 11 5.922 0.005 -4.969 1.00 0.62 C ATOM 143 C CYS A 11 5.582 1.534 -5.082 1.00 0.84 C ATOM 144 O CYS A 11 6.056 2.445 -4.429 1.00 1.48 O ATOM 145 CB CYS A 11 4.767 -0.819 -4.353 1.00 0.75 C ATOM 146 SG CYS A 11 3.645 0.011 -3.206 1.00 1.42 S ATOM 0 H CYS A 11 7.197 0.380 -3.348 1.00 0.87 H new ATOM 0 HA CYS A 11 6.108 -0.292 -6.001 1.00 0.62 H new ATOM 0 HB2 CYS A 11 4.170 -1.220 -5.172 1.00 0.75 H new ATOM 0 HB3 CYS A 11 5.206 -1.670 -3.833 1.00 0.75 H new ATOM 152 N SER A 12 4.689 1.704 -5.981 1.00 1.06 N ATOM 153 CA SER A 12 4.077 3.023 -6.414 1.00 1.72 C ATOM 154 C SER A 12 2.781 3.498 -5.746 1.00 1.37 C ATOM 155 O SER A 12 2.075 2.753 -5.107 1.00 1.37 O ATOM 156 CB SER A 12 3.852 2.949 -7.926 1.00 2.81 C ATOM 157 OG SER A 12 3.405 4.269 -8.219 1.00 3.27 O ATOM 0 H SER A 12 4.303 0.916 -6.501 1.00 1.06 H new ATOM 0 HA SER A 12 4.800 3.770 -6.086 1.00 1.72 H new ATOM 0 HB2 SER A 12 4.766 2.698 -8.464 1.00 2.81 H new ATOM 0 HB3 SER A 12 3.109 2.197 -8.193 1.00 2.81 H new ATOM 0 HG SER A 12 2.792 4.245 -8.984 1.00 3.27 H new ATOM 163 N LEU A 13 2.509 4.756 -5.946 1.00 1.54 N ATOM 164 CA LEU A 13 1.299 5.443 -5.393 1.00 1.24 C ATOM 165 C LEU A 13 0.100 4.803 -6.067 1.00 1.20 C ATOM 166 O LEU A 13 -0.685 4.115 -5.446 1.00 0.85 O ATOM 167 CB LEU A 13 1.475 6.948 -5.736 1.00 1.39 C ATOM 168 CG LEU A 13 0.202 7.759 -5.472 1.00 1.57 C ATOM 169 CD1 LEU A 13 -0.034 7.817 -3.978 1.00 1.13 C ATOM 170 CD2 LEU A 13 0.440 9.187 -5.946 1.00 1.92 C ATOM 0 H LEU A 13 3.106 5.370 -6.499 1.00 1.54 H new ATOM 0 HA LEU A 13 1.162 5.351 -4.315 1.00 1.24 H new ATOM 0 HB2 LEU A 13 2.294 7.359 -5.146 1.00 1.39 H new ATOM 0 HB3 LEU A 13 1.756 7.049 -6.784 1.00 1.39 H new ATOM 0 HG LEU A 13 -0.645 7.304 -5.985 1.00 1.57 H new ATOM 0 HD11 LEU A 13 -0.938 8.392 -3.774 1.00 1.13 H new ATOM 0 HD12 LEU A 13 -0.152 6.806 -3.589 1.00 1.13 H new ATOM 0 HD13 LEU A 13 0.817 8.295 -3.494 1.00 1.13 H new ATOM 0 HD21 LEU A 13 -0.455 9.783 -5.768 1.00 1.92 H new ATOM 0 HD22 LEU A 13 1.278 9.617 -5.398 1.00 1.92 H new ATOM 0 HD23 LEU A 13 0.667 9.183 -7.012 1.00 1.92 H new ATOM 182 N TYR A 14 0.021 5.033 -7.348 1.00 1.69 N ATOM 183 CA TYR A 14 -1.123 4.449 -8.113 1.00 1.84 C ATOM 184 C TYR A 14 -1.168 2.947 -7.875 1.00 1.56 C ATOM 185 O TYR A 14 -2.225 2.369 -8.042 1.00 1.57 O ATOM 186 CB TYR A 14 -0.992 4.730 -9.645 1.00 2.41 C ATOM 187 CG TYR A 14 0.456 4.893 -10.084 1.00 2.56 C ATOM 188 CD1 TYR A 14 1.083 6.107 -9.907 1.00 3.07 C ATOM 189 CD2 TYR A 14 1.149 3.845 -10.641 1.00 2.90 C ATOM 190 CE1 TYR A 14 2.398 6.267 -10.283 1.00 3.25 C ATOM 191 CE2 TYR A 14 2.467 4.015 -11.016 1.00 3.13 C ATOM 192 CZ TYR A 14 3.084 5.222 -10.833 1.00 3.03 C ATOM 193 OH TYR A 14 4.400 5.377 -11.178 1.00 3.31 O ATOM 0 H TYR A 14 0.682 5.588 -7.892 1.00 1.69 H new ATOM 0 HA TYR A 14 -2.043 4.917 -7.763 1.00 1.84 H new ATOM 0 HB2 TYR A 14 -1.447 3.911 -10.202 1.00 2.41 H new ATOM 0 HB3 TYR A 14 -1.548 5.634 -9.895 1.00 2.41 H new ATOM 0 HD1 TYR A 14 0.542 6.935 -9.473 1.00 3.07 H new ATOM 0 HD2 TYR A 14 0.664 2.891 -10.785 1.00 2.90 H new ATOM 0 HE1 TYR A 14 2.887 7.220 -10.143 1.00 3.25 H new ATOM 0 HE2 TYR A 14 3.012 3.193 -11.455 1.00 3.13 H new ATOM 0 HH TYR A 14 4.740 4.539 -11.555 1.00 3.31 H new ATOM 203 N GLN A 15 -0.068 2.315 -7.502 1.00 1.44 N ATOM 204 CA GLN A 15 -0.292 0.852 -7.302 1.00 1.33 C ATOM 205 C GLN A 15 -0.825 0.644 -5.882 1.00 1.10 C ATOM 206 O GLN A 15 -1.799 -0.058 -5.717 1.00 1.52 O ATOM 207 CB GLN A 15 1.054 0.159 -7.690 1.00 1.51 C ATOM 208 CG GLN A 15 2.110 -0.035 -6.604 1.00 0.93 C ATOM 209 CD GLN A 15 3.247 -0.800 -7.256 1.00 0.76 C ATOM 210 OE1 GLN A 15 4.194 -0.244 -7.757 1.00 1.34 O ATOM 211 NE2 GLN A 15 3.218 -2.076 -7.291 1.00 1.52 N ATOM 0 H GLN A 15 0.865 2.696 -7.345 1.00 1.44 H new ATOM 0 HA GLN A 15 -1.055 0.391 -7.930 1.00 1.33 H new ATOM 0 HB2 GLN A 15 0.816 -0.822 -8.101 1.00 1.51 H new ATOM 0 HB3 GLN A 15 1.507 0.740 -8.494 1.00 1.51 H new ATOM 0 HG2 GLN A 15 2.456 0.925 -6.220 1.00 0.93 H new ATOM 0 HG3 GLN A 15 1.702 -0.588 -5.758 1.00 0.93 H new ATOM 0 HE21 GLN A 15 2.433 -2.580 -6.878 1.00 1.52 H new ATOM 0 HE22 GLN A 15 3.979 -2.592 -7.732 1.00 1.52 H new ATOM 220 N LEU A 16 -0.234 1.234 -4.893 1.00 0.57 N ATOM 221 CA LEU A 16 -0.736 1.086 -3.477 1.00 0.48 C ATOM 222 C LEU A 16 -2.275 1.240 -3.538 1.00 0.46 C ATOM 223 O LEU A 16 -3.000 0.482 -2.924 1.00 0.58 O ATOM 224 CB LEU A 16 -0.101 2.181 -2.525 1.00 0.43 C ATOM 225 CG LEU A 16 1.279 1.722 -1.950 1.00 0.58 C ATOM 226 CD1 LEU A 16 1.731 2.691 -0.859 1.00 0.71 C ATOM 227 CD2 LEU A 16 1.202 0.341 -1.243 1.00 1.19 C ATOM 0 H LEU A 16 0.591 1.826 -4.991 1.00 0.57 H new ATOM 0 HA LEU A 16 -0.452 0.117 -3.067 1.00 0.48 H new ATOM 0 HB2 LEU A 16 0.027 3.112 -3.077 1.00 0.43 H new ATOM 0 HB3 LEU A 16 -0.786 2.389 -1.703 1.00 0.43 H new ATOM 0 HG LEU A 16 1.956 1.681 -2.803 1.00 0.58 H new ATOM 0 HD11 LEU A 16 2.693 2.368 -0.461 1.00 0.71 H new ATOM 0 HD12 LEU A 16 1.830 3.692 -1.279 1.00 0.71 H new ATOM 0 HD13 LEU A 16 0.993 2.706 -0.057 1.00 0.71 H new ATOM 0 HD21 LEU A 16 2.187 0.071 -0.863 1.00 1.19 H new ATOM 0 HD22 LEU A 16 0.496 0.395 -0.414 1.00 1.19 H new ATOM 0 HD23 LEU A 16 0.869 -0.414 -1.955 1.00 1.19 H new ATOM 239 N GLU A 17 -2.706 2.230 -4.282 1.00 0.53 N ATOM 240 CA GLU A 17 -4.184 2.506 -4.471 1.00 0.71 C ATOM 241 C GLU A 17 -4.955 1.190 -4.691 1.00 0.92 C ATOM 242 O GLU A 17 -5.874 0.831 -3.982 1.00 1.16 O ATOM 243 CB GLU A 17 -4.359 3.407 -5.688 1.00 1.02 C ATOM 244 CG GLU A 17 -3.813 4.805 -5.355 1.00 1.35 C ATOM 245 CD GLU A 17 -4.742 5.651 -4.477 1.00 3.01 C ATOM 246 OE1 GLU A 17 -5.682 5.132 -3.901 1.00 4.00 O ATOM 247 OE2 GLU A 17 -4.440 6.820 -4.425 1.00 3.47 O ATOM 0 H GLU A 17 -2.092 2.875 -4.779 1.00 0.53 H new ATOM 0 HA GLU A 17 -4.578 2.992 -3.579 1.00 0.71 H new ATOM 0 HB2 GLU A 17 -3.830 2.990 -6.545 1.00 1.02 H new ATOM 0 HB3 GLU A 17 -5.412 3.469 -5.963 1.00 1.02 H new ATOM 0 HG2 GLU A 17 -2.853 4.697 -4.850 1.00 1.35 H new ATOM 0 HG3 GLU A 17 -3.625 5.340 -6.286 1.00 1.35 H new ATOM 254 N ASN A 18 -4.525 0.499 -5.711 1.00 0.95 N ATOM 255 CA ASN A 18 -5.116 -0.822 -6.115 1.00 1.16 C ATOM 256 C ASN A 18 -5.394 -1.714 -4.864 1.00 1.03 C ATOM 257 O ASN A 18 -6.347 -2.467 -4.837 1.00 1.36 O ATOM 258 CB ASN A 18 -4.083 -1.415 -7.127 1.00 1.24 C ATOM 259 CG ASN A 18 -4.451 -2.771 -7.697 1.00 1.75 C ATOM 260 OD1 ASN A 18 -3.779 -3.303 -8.545 1.00 1.68 O ATOM 261 ND2 ASN A 18 -5.485 -3.429 -7.315 1.00 2.43 N ATOM 0 H ASN A 18 -3.757 0.805 -6.308 1.00 0.95 H new ATOM 0 HA ASN A 18 -6.095 -0.742 -6.587 1.00 1.16 H new ATOM 0 HB2 ASN A 18 -3.960 -0.712 -7.951 1.00 1.24 H new ATOM 0 HB3 ASN A 18 -3.116 -1.496 -6.630 1.00 1.24 H new ATOM 0 HD21 ASN A 18 -5.691 -4.339 -7.726 1.00 2.43 H new ATOM 0 HD22 ASN A 18 -6.101 -3.041 -6.600 1.00 2.43 H new ATOM 268 N TYR A 19 -4.545 -1.598 -3.881 1.00 0.78 N ATOM 269 CA TYR A 19 -4.669 -2.384 -2.594 1.00 1.06 C ATOM 270 C TYR A 19 -4.761 -1.475 -1.326 1.00 1.74 C ATOM 271 O TYR A 19 -4.405 -1.866 -0.232 1.00 3.04 O ATOM 272 CB TYR A 19 -3.432 -3.352 -2.490 1.00 1.03 C ATOM 273 CG TYR A 19 -2.378 -3.087 -3.567 1.00 1.12 C ATOM 274 CD1 TYR A 19 -2.513 -3.639 -4.822 1.00 1.93 C ATOM 275 CD2 TYR A 19 -1.291 -2.296 -3.294 1.00 1.58 C ATOM 276 CE1 TYR A 19 -1.559 -3.397 -5.791 1.00 2.43 C ATOM 277 CE2 TYR A 19 -0.341 -2.061 -4.268 1.00 2.03 C ATOM 278 CZ TYR A 19 -0.476 -2.611 -5.509 1.00 2.25 C ATOM 279 OH TYR A 19 0.479 -2.378 -6.463 1.00 2.95 O ATOM 0 H TYR A 19 -3.739 -0.973 -3.907 1.00 0.78 H new ATOM 0 HA TYR A 19 -5.603 -2.945 -2.625 1.00 1.06 H new ATOM 0 HB2 TYR A 19 -2.974 -3.245 -1.507 1.00 1.03 H new ATOM 0 HB3 TYR A 19 -3.776 -4.383 -2.571 1.00 1.03 H new ATOM 0 HD1 TYR A 19 -3.366 -4.262 -5.048 1.00 1.93 H new ATOM 0 HD2 TYR A 19 -1.178 -1.856 -2.314 1.00 1.58 H new ATOM 0 HE1 TYR A 19 -1.669 -3.830 -6.774 1.00 2.43 H new ATOM 0 HE2 TYR A 19 0.513 -1.439 -4.046 1.00 2.03 H new ATOM 0 HH TYR A 19 0.793 -3.232 -6.827 1.00 2.95 H new ATOM 289 N CYS A 20 -5.262 -0.288 -1.517 1.00 1.00 N ATOM 290 CA CYS A 20 -5.427 0.722 -0.421 1.00 1.47 C ATOM 291 C CYS A 20 -6.868 0.738 0.113 1.00 2.67 C ATOM 292 O CYS A 20 -7.385 -0.303 0.467 1.00 3.97 O ATOM 293 CB CYS A 20 -4.982 2.067 -1.013 1.00 0.31 C ATOM 294 SG CYS A 20 -5.096 3.524 0.027 1.00 0.56 S ATOM 0 H CYS A 20 -5.580 0.042 -2.428 1.00 1.00 H new ATOM 0 HA CYS A 20 -4.818 0.481 0.450 1.00 1.47 H new ATOM 0 HB2 CYS A 20 -3.945 1.965 -1.332 1.00 0.31 H new ATOM 0 HB3 CYS A 20 -5.574 2.250 -1.910 1.00 0.31 H new ATOM 300 N ASN A 21 -7.509 1.866 0.183 1.00 2.98 N ATOM 301 CA ASN A 21 -8.898 1.911 0.694 1.00 4.30 C ATOM 302 C ASN A 21 -9.701 2.601 -0.408 1.00 3.05 C ATOM 303 O ASN A 21 -9.231 3.603 -0.904 1.00 2.62 O ATOM 304 CB ASN A 21 -8.799 2.685 2.061 1.00 6.33 C ATOM 305 CG ASN A 21 -7.704 2.056 2.913 1.00 7.12 C ATOM 306 OD1 ASN A 21 -7.536 0.866 2.967 1.00 7.07 O ATOM 307 ND2 ASN A 21 -6.906 2.769 3.618 1.00 8.08 N ATOM 0 H ASN A 21 -7.124 2.768 -0.096 1.00 2.98 H new ATOM 0 HA ASN A 21 -9.393 0.962 0.900 1.00 4.30 H new ATOM 0 HB2 ASN A 21 -8.578 3.737 1.882 1.00 6.33 H new ATOM 0 HB3 ASN A 21 -9.753 2.645 2.586 1.00 6.33 H new ATOM 0 HD21 ASN A 21 -6.183 2.320 4.180 1.00 8.08 H new ATOM 0 HD22 ASN A 21 -6.994 3.785 3.617 1.00 8.08 H new TER 314 ASN A 21 ATOM 315 N PHE B 1 6.481 9.555 -4.693 1.00 1.93 N ATOM 316 CA PHE B 1 5.828 8.478 -3.881 1.00 1.88 C ATOM 317 C PHE B 1 6.380 7.044 -4.107 1.00 1.88 C ATOM 318 O PHE B 1 5.701 6.127 -4.534 1.00 2.53 O ATOM 319 CB PHE B 1 4.318 8.558 -4.188 1.00 2.38 C ATOM 320 CG PHE B 1 3.745 9.841 -3.579 1.00 2.96 C ATOM 321 CD1 PHE B 1 3.604 9.949 -2.211 1.00 3.59 C ATOM 322 CD2 PHE B 1 3.370 10.899 -4.375 1.00 3.32 C ATOM 323 CE1 PHE B 1 3.094 11.097 -1.645 1.00 4.25 C ATOM 324 CE2 PHE B 1 2.858 12.050 -3.813 1.00 3.88 C ATOM 325 CZ PHE B 1 2.721 12.150 -2.446 1.00 4.25 C ATOM 0 H1 PHE B 1 5.854 10.383 -4.739 1.00 1.93 H new ATOM 0 H2 PHE B 1 7.381 9.827 -4.249 1.00 1.93 H new ATOM 0 H3 PHE B 1 6.661 9.203 -5.655 1.00 1.93 H new ATOM 0 HA PHE B 1 6.050 8.659 -2.829 1.00 1.88 H new ATOM 0 HB2 PHE B 1 4.153 8.548 -5.265 1.00 2.38 H new ATOM 0 HB3 PHE B 1 3.805 7.687 -3.779 1.00 2.38 H new ATOM 0 HD1 PHE B 1 3.896 9.125 -1.577 1.00 3.59 H new ATOM 0 HD2 PHE B 1 3.477 10.828 -5.447 1.00 3.32 H new ATOM 0 HE1 PHE B 1 2.987 11.169 -0.573 1.00 4.25 H new ATOM 0 HE2 PHE B 1 2.564 12.874 -4.446 1.00 3.88 H new ATOM 0 HZ PHE B 1 2.322 13.052 -2.005 1.00 4.25 H new ATOM 335 N VAL B 2 7.635 6.912 -3.791 1.00 1.32 N ATOM 336 CA VAL B 2 8.389 5.641 -3.911 1.00 1.56 C ATOM 337 C VAL B 2 8.347 4.902 -2.550 1.00 1.31 C ATOM 338 O VAL B 2 9.165 5.052 -1.662 1.00 0.60 O ATOM 339 CB VAL B 2 9.850 5.981 -4.361 1.00 1.62 C ATOM 340 CG1 VAL B 2 9.802 6.536 -5.793 1.00 3.03 C ATOM 341 CG2 VAL B 2 10.497 7.085 -3.492 1.00 1.28 C ATOM 0 H VAL B 2 8.198 7.683 -3.433 1.00 1.32 H new ATOM 0 HA VAL B 2 7.949 4.979 -4.656 1.00 1.56 H new ATOM 0 HB VAL B 2 10.433 5.064 -4.273 1.00 1.62 H new ATOM 0 HG11 VAL B 2 10.812 6.779 -6.123 1.00 3.03 H new ATOM 0 HG12 VAL B 2 9.372 5.788 -6.459 1.00 3.03 H new ATOM 0 HG13 VAL B 2 9.187 7.436 -5.814 1.00 3.03 H new ATOM 0 HG21 VAL B 2 11.509 7.281 -3.847 1.00 1.28 H new ATOM 0 HG22 VAL B 2 9.904 7.997 -3.562 1.00 1.28 H new ATOM 0 HG23 VAL B 2 10.535 6.755 -2.454 1.00 1.28 H new ATOM 351 N ASN B 3 7.350 4.081 -2.443 1.00 2.23 N ATOM 352 CA ASN B 3 7.092 3.266 -1.209 1.00 2.60 C ATOM 353 C ASN B 3 8.015 2.028 -1.114 1.00 2.06 C ATOM 354 O ASN B 3 7.797 1.064 -1.815 1.00 3.05 O ATOM 355 CB ASN B 3 5.595 2.880 -1.282 1.00 3.98 C ATOM 356 CG ASN B 3 4.768 4.098 -1.622 1.00 4.18 C ATOM 357 OD1 ASN B 3 4.379 4.892 -0.801 1.00 4.31 O ATOM 358 ND2 ASN B 3 4.471 4.306 -2.850 1.00 4.61 N ATOM 0 H ASN B 3 6.669 3.928 -3.187 1.00 2.23 H new ATOM 0 HA ASN B 3 7.314 3.833 -0.305 1.00 2.60 H new ATOM 0 HB2 ASN B 3 5.446 2.106 -2.035 1.00 3.98 H new ATOM 0 HB3 ASN B 3 5.271 2.463 -0.328 1.00 3.98 H new ATOM 0 HD21 ASN B 3 3.921 5.124 -3.110 1.00 4.61 H new ATOM 0 HD22 ASN B 3 4.785 3.653 -3.568 1.00 4.61 H new ATOM 365 N GLN B 4 9.009 2.075 -0.271 1.00 1.05 N ATOM 366 CA GLN B 4 9.951 0.941 -0.105 1.00 0.76 C ATOM 367 C GLN B 4 9.392 -0.009 0.989 1.00 0.87 C ATOM 368 O GLN B 4 8.250 0.038 1.387 1.00 1.38 O ATOM 369 CB GLN B 4 11.349 1.491 0.342 1.00 1.26 C ATOM 370 CG GLN B 4 11.751 2.875 -0.275 1.00 1.27 C ATOM 371 CD GLN B 4 12.001 2.798 -1.761 1.00 1.58 C ATOM 372 OE1 GLN B 4 12.741 1.985 -2.255 1.00 2.64 O ATOM 373 NE2 GLN B 4 11.421 3.624 -2.545 1.00 1.39 N ATOM 0 H GLN B 4 9.210 2.878 0.325 1.00 1.05 H new ATOM 0 HA GLN B 4 10.061 0.401 -1.046 1.00 0.76 H new ATOM 0 HB2 GLN B 4 11.356 1.580 1.428 1.00 1.26 H new ATOM 0 HB3 GLN B 4 12.111 0.758 0.077 1.00 1.26 H new ATOM 0 HG2 GLN B 4 10.959 3.599 -0.081 1.00 1.27 H new ATOM 0 HG3 GLN B 4 12.649 3.243 0.222 1.00 1.27 H new ATOM 0 HE21 GLN B 4 10.787 4.328 -2.166 1.00 1.39 H new ATOM 0 HE22 GLN B 4 11.592 3.580 -3.550 1.00 1.39 H new ATOM 382 N HIS B 5 10.288 -0.831 1.407 1.00 1.06 N ATOM 383 CA HIS B 5 10.118 -1.901 2.458 1.00 1.23 C ATOM 384 C HIS B 5 9.351 -1.547 3.786 1.00 1.10 C ATOM 385 O HIS B 5 9.907 -1.540 4.869 1.00 1.12 O ATOM 386 CB HIS B 5 11.568 -2.421 2.748 1.00 1.41 C ATOM 387 CG HIS B 5 12.392 -2.421 1.462 1.00 1.26 C ATOM 388 ND1 HIS B 5 11.916 -2.653 0.289 1.00 0.76 N ATOM 389 CD2 HIS B 5 13.730 -2.183 1.244 1.00 1.70 C ATOM 390 CE1 HIS B 5 12.863 -2.570 -0.596 1.00 0.89 C ATOM 391 NE2 HIS B 5 14.011 -2.278 -0.040 1.00 1.50 N ATOM 0 H HIS B 5 11.236 -0.814 1.032 1.00 1.06 H new ATOM 0 HA HIS B 5 9.437 -2.646 2.047 1.00 1.23 H new ATOM 0 HB2 HIS B 5 12.047 -1.789 3.496 1.00 1.41 H new ATOM 0 HB3 HIS B 5 11.526 -3.428 3.162 1.00 1.41 H new ATOM 0 HD1 HIS B 5 10.940 -2.870 0.085 1.00 0.76 H new ATOM 0 HD2 HIS B 5 14.448 -1.951 2.016 1.00 1.70 H new ATOM 0 HE1 HIS B 5 12.721 -2.723 -1.656 1.00 0.89 H new ATOM 399 N LEU B 6 8.087 -1.265 3.672 1.00 1.00 N ATOM 400 CA LEU B 6 7.209 -0.912 4.844 1.00 0.89 C ATOM 401 C LEU B 6 6.129 -2.024 5.026 1.00 0.68 C ATOM 402 O LEU B 6 5.518 -2.475 4.077 1.00 0.55 O ATOM 403 CB LEU B 6 6.638 0.519 4.523 1.00 0.91 C ATOM 404 CG LEU B 6 5.879 0.615 3.186 1.00 0.97 C ATOM 405 CD1 LEU B 6 4.402 0.434 3.427 1.00 2.30 C ATOM 406 CD2 LEU B 6 6.075 2.020 2.627 1.00 0.24 C ATOM 0 H LEU B 6 7.596 -1.262 2.778 1.00 1.00 H new ATOM 0 HA LEU B 6 7.730 -0.871 5.800 1.00 0.89 H new ATOM 0 HB2 LEU B 6 5.969 0.819 5.329 1.00 0.91 H new ATOM 0 HB3 LEU B 6 7.463 1.232 4.511 1.00 0.91 H new ATOM 0 HG LEU B 6 6.250 -0.149 2.503 1.00 0.97 H new ATOM 0 HD11 LEU B 6 3.868 0.502 2.479 1.00 2.30 H new ATOM 0 HD12 LEU B 6 4.223 -0.544 3.874 1.00 2.30 H new ATOM 0 HD13 LEU B 6 4.045 1.212 4.102 1.00 2.30 H new ATOM 0 HD21 LEU B 6 5.545 2.111 1.679 1.00 0.24 H new ATOM 0 HD22 LEU B 6 5.682 2.751 3.334 1.00 0.24 H new ATOM 0 HD23 LEU B 6 7.138 2.203 2.468 1.00 0.24 H new ATOM 418 N CYS B 7 5.889 -2.460 6.240 1.00 0.72 N ATOM 419 CA CYS B 7 4.862 -3.553 6.451 1.00 0.65 C ATOM 420 C CYS B 7 3.541 -3.281 7.234 1.00 0.57 C ATOM 421 O CYS B 7 3.311 -2.222 7.775 1.00 1.23 O ATOM 422 CB CYS B 7 5.665 -4.711 7.085 1.00 0.86 C ATOM 423 SG CYS B 7 4.945 -6.367 6.951 1.00 0.98 S ATOM 0 H CYS B 7 6.346 -2.119 7.086 1.00 0.72 H new ATOM 0 HA CYS B 7 4.418 -3.739 5.473 1.00 0.65 H new ATOM 0 HB2 CYS B 7 6.653 -4.731 6.626 1.00 0.86 H new ATOM 0 HB3 CYS B 7 5.809 -4.487 8.142 1.00 0.86 H new ATOM 429 N GLY B 8 2.727 -4.305 7.254 1.00 1.04 N ATOM 430 CA GLY B 8 1.361 -4.366 7.916 1.00 1.19 C ATOM 431 C GLY B 8 0.657 -3.061 8.258 1.00 1.25 C ATOM 432 O GLY B 8 -0.050 -2.482 7.456 1.00 1.27 O ATOM 0 H GLY B 8 2.970 -5.185 6.798 1.00 1.04 H new ATOM 0 HA2 GLY B 8 0.701 -4.936 7.262 1.00 1.19 H new ATOM 0 HA3 GLY B 8 1.466 -4.937 8.839 1.00 1.19 H new ATOM 436 N ASP B 9 0.884 -2.632 9.441 1.00 1.29 N ATOM 437 CA ASP B 9 0.273 -1.369 9.952 1.00 1.39 C ATOM 438 C ASP B 9 0.853 -0.163 9.171 1.00 1.18 C ATOM 439 O ASP B 9 0.151 0.646 8.609 1.00 1.05 O ATOM 440 CB ASP B 9 0.606 -1.413 11.459 1.00 1.68 C ATOM 441 CG ASP B 9 0.258 -2.791 11.974 1.00 3.17 C ATOM 442 OD1 ASP B 9 -0.902 -2.975 12.272 1.00 4.21 O ATOM 443 OD2 ASP B 9 1.207 -3.554 12.004 1.00 3.33 O ATOM 0 H ASP B 9 1.486 -3.109 10.112 1.00 1.29 H new ATOM 0 HA ASP B 9 -0.803 -1.266 9.812 1.00 1.39 H new ATOM 0 HB2 ASP B 9 1.663 -1.201 11.622 1.00 1.68 H new ATOM 0 HB3 ASP B 9 0.041 -0.651 11.997 1.00 1.68 H new ATOM 448 N HIS B 10 2.145 -0.072 9.131 1.00 1.16 N ATOM 449 CA HIS B 10 2.814 1.064 8.392 1.00 1.04 C ATOM 450 C HIS B 10 2.323 1.018 6.904 1.00 0.89 C ATOM 451 O HIS B 10 2.140 1.989 6.199 1.00 0.95 O ATOM 452 CB HIS B 10 4.310 0.805 8.605 1.00 1.10 C ATOM 453 CG HIS B 10 5.173 1.972 8.142 1.00 0.74 C ATOM 454 ND1 HIS B 10 4.888 3.217 8.298 1.00 1.41 N ATOM 455 CD2 HIS B 10 6.392 1.985 7.500 1.00 0.21 C ATOM 456 CE1 HIS B 10 5.836 3.950 7.802 1.00 1.32 C ATOM 457 NE2 HIS B 10 6.794 3.223 7.294 1.00 0.50 N ATOM 0 H HIS B 10 2.784 -0.731 9.576 1.00 1.16 H new ATOM 0 HA HIS B 10 2.581 2.073 8.733 1.00 1.04 H new ATOM 0 HB2 HIS B 10 4.496 0.616 9.662 1.00 1.10 H new ATOM 0 HB3 HIS B 10 4.601 -0.095 8.064 1.00 1.10 H new ATOM 0 HD1 HIS B 10 4.043 3.574 8.745 1.00 1.41 H new ATOM 0 HD2 HIS B 10 6.942 1.103 7.206 1.00 0.21 H new ATOM 0 HE1 HIS B 10 5.833 5.030 7.808 1.00 1.32 H new ATOM 465 N LEU B 11 2.100 -0.183 6.449 1.00 0.87 N ATOM 466 CA LEU B 11 1.614 -0.397 5.050 1.00 0.75 C ATOM 467 C LEU B 11 0.197 0.203 4.966 1.00 0.59 C ATOM 468 O LEU B 11 -0.045 1.068 4.144 1.00 0.46 O ATOM 469 CB LEU B 11 1.666 -1.925 4.793 1.00 0.84 C ATOM 470 CG LEU B 11 1.121 -2.292 3.410 1.00 0.75 C ATOM 471 CD1 LEU B 11 1.976 -1.626 2.325 1.00 0.50 C ATOM 472 CD2 LEU B 11 1.270 -3.800 3.263 1.00 0.91 C ATOM 0 H LEU B 11 2.234 -1.037 6.990 1.00 0.87 H new ATOM 0 HA LEU B 11 2.216 0.090 4.283 1.00 0.75 H new ATOM 0 HB2 LEU B 11 2.695 -2.273 4.881 1.00 0.84 H new ATOM 0 HB3 LEU B 11 1.088 -2.442 5.559 1.00 0.84 H new ATOM 0 HG LEU B 11 0.085 -1.968 3.308 1.00 0.75 H new ATOM 0 HD11 LEU B 11 1.586 -1.889 1.342 1.00 0.50 H new ATOM 0 HD12 LEU B 11 1.945 -0.544 2.450 1.00 0.50 H new ATOM 0 HD13 LEU B 11 3.006 -1.971 2.411 1.00 0.50 H new ATOM 0 HD21 LEU B 11 0.893 -4.110 2.288 1.00 0.91 H new ATOM 0 HD22 LEU B 11 2.322 -4.072 3.348 1.00 0.91 H new ATOM 0 HD23 LEU B 11 0.702 -4.300 4.047 1.00 0.91 H new ATOM 484 N VAL B 12 -0.731 -0.232 5.781 1.00 0.72 N ATOM 485 CA VAL B 12 -2.092 0.404 5.668 1.00 0.68 C ATOM 486 C VAL B 12 -1.923 1.916 5.869 1.00 0.51 C ATOM 487 O VAL B 12 -2.545 2.670 5.162 1.00 0.44 O ATOM 488 CB VAL B 12 -3.093 -0.121 6.733 1.00 0.97 C ATOM 489 CG1 VAL B 12 -2.513 0.039 8.121 1.00 1.08 C ATOM 490 CG2 VAL B 12 -4.349 0.776 6.649 1.00 1.07 C ATOM 0 H VAL B 12 -0.624 -0.961 6.487 1.00 0.72 H new ATOM 0 HA VAL B 12 -2.498 0.156 4.687 1.00 0.68 H new ATOM 0 HB VAL B 12 -3.314 -1.173 6.551 1.00 0.97 H new ATOM 0 HG11 VAL B 12 -3.225 -0.333 8.858 1.00 1.08 H new ATOM 0 HG12 VAL B 12 -1.585 -0.528 8.195 1.00 1.08 H new ATOM 0 HG13 VAL B 12 -2.311 1.093 8.312 1.00 1.08 H new ATOM 0 HG21 VAL B 12 -5.083 0.443 7.382 1.00 1.07 H new ATOM 0 HG22 VAL B 12 -4.072 1.810 6.856 1.00 1.07 H new ATOM 0 HG23 VAL B 12 -4.778 0.708 5.649 1.00 1.07 H new ATOM 500 N GLU B 13 -1.129 2.337 6.813 1.00 0.55 N ATOM 501 CA GLU B 13 -0.878 3.780 7.085 1.00 0.52 C ATOM 502 C GLU B 13 -0.646 4.444 5.708 1.00 0.53 C ATOM 503 O GLU B 13 -1.259 5.425 5.323 1.00 0.55 O ATOM 504 CB GLU B 13 0.343 3.794 8.000 1.00 0.76 C ATOM 505 CG GLU B 13 0.448 5.146 8.710 1.00 0.31 C ATOM 506 CD GLU B 13 1.732 5.326 9.524 1.00 1.35 C ATOM 507 OE1 GLU B 13 2.600 4.470 9.451 1.00 2.56 O ATOM 508 OE2 GLU B 13 1.753 6.349 10.178 1.00 1.55 O ATOM 0 H GLU B 13 -0.621 1.709 7.435 1.00 0.55 H new ATOM 0 HA GLU B 13 -1.685 4.327 7.573 1.00 0.52 H new ATOM 0 HB2 GLU B 13 0.266 2.993 8.735 1.00 0.76 H new ATOM 0 HB3 GLU B 13 1.246 3.608 7.418 1.00 0.76 H new ATOM 0 HG2 GLU B 13 0.388 5.941 7.966 1.00 0.31 H new ATOM 0 HG3 GLU B 13 -0.409 5.264 9.373 1.00 0.31 H new ATOM 515 N ALA B 14 0.249 3.843 4.967 1.00 0.61 N ATOM 516 CA ALA B 14 0.570 4.368 3.622 1.00 0.73 C ATOM 517 C ALA B 14 -0.705 4.404 2.794 1.00 0.69 C ATOM 518 O ALA B 14 -1.055 5.426 2.237 1.00 0.81 O ATOM 519 CB ALA B 14 1.685 3.441 3.038 1.00 0.77 C ATOM 0 H ALA B 14 0.768 3.010 5.243 1.00 0.61 H new ATOM 0 HA ALA B 14 0.948 5.390 3.632 1.00 0.73 H new ATOM 0 HB1 ALA B 14 1.960 3.786 2.041 1.00 0.77 H new ATOM 0 HB2 ALA B 14 2.560 3.471 3.687 1.00 0.77 H new ATOM 0 HB3 ALA B 14 1.313 2.418 2.978 1.00 0.77 H new ATOM 525 N LEU B 15 -1.371 3.289 2.718 1.00 0.58 N ATOM 526 CA LEU B 15 -2.642 3.237 1.948 1.00 0.62 C ATOM 527 C LEU B 15 -3.462 4.475 2.400 1.00 0.84 C ATOM 528 O LEU B 15 -3.821 5.292 1.596 1.00 1.28 O ATOM 529 CB LEU B 15 -3.354 1.905 2.287 1.00 0.40 C ATOM 530 CG LEU B 15 -2.459 0.698 1.964 1.00 0.78 C ATOM 531 CD1 LEU B 15 -3.239 -0.570 2.294 1.00 1.00 C ATOM 532 CD2 LEU B 15 -2.057 0.668 0.482 1.00 1.67 C ATOM 0 H LEU B 15 -1.091 2.411 3.155 1.00 0.58 H new ATOM 0 HA LEU B 15 -2.502 3.266 0.867 1.00 0.62 H new ATOM 0 HB2 LEU B 15 -3.621 1.891 3.344 1.00 0.40 H new ATOM 0 HB3 LEU B 15 -4.284 1.833 1.723 1.00 0.40 H new ATOM 0 HG LEU B 15 -1.546 0.770 2.555 1.00 0.78 H new ATOM 0 HD11 LEU B 15 -2.625 -1.443 2.073 1.00 1.00 H new ATOM 0 HD12 LEU B 15 -3.503 -0.570 3.352 1.00 1.00 H new ATOM 0 HD13 LEU B 15 -4.148 -0.605 1.693 1.00 1.00 H new ATOM 0 HD21 LEU B 15 -1.425 -0.200 0.294 1.00 1.67 H new ATOM 0 HD22 LEU B 15 -2.952 0.606 -0.137 1.00 1.67 H new ATOM 0 HD23 LEU B 15 -1.508 1.577 0.235 1.00 1.67 H new ATOM 544 N TYR B 16 -3.727 4.595 3.667 1.00 0.61 N ATOM 545 CA TYR B 16 -4.507 5.740 4.247 1.00 0.79 C ATOM 546 C TYR B 16 -4.095 7.096 3.611 1.00 1.02 C ATOM 547 O TYR B 16 -4.939 7.832 3.142 1.00 1.13 O ATOM 548 CB TYR B 16 -4.263 5.725 5.780 1.00 0.77 C ATOM 549 CG TYR B 16 -5.567 6.139 6.469 1.00 0.46 C ATOM 550 CD1 TYR B 16 -6.188 7.327 6.144 1.00 1.75 C ATOM 551 CD2 TYR B 16 -6.144 5.319 7.415 1.00 0.53 C ATOM 552 CE1 TYR B 16 -7.370 7.685 6.757 1.00 2.42 C ATOM 553 CE2 TYR B 16 -7.330 5.688 8.024 1.00 1.15 C ATOM 554 CZ TYR B 16 -7.937 6.869 7.691 1.00 2.02 C ATOM 555 OH TYR B 16 -9.118 7.238 8.282 1.00 2.88 O ATOM 0 H TYR B 16 -3.423 3.916 4.364 1.00 0.61 H new ATOM 0 HA TYR B 16 -5.569 5.626 4.031 1.00 0.79 H new ATOM 0 HB2 TYR B 16 -3.957 4.731 6.108 1.00 0.77 H new ATOM 0 HB3 TYR B 16 -3.458 6.410 6.045 1.00 0.77 H new ATOM 0 HD1 TYR B 16 -5.746 7.980 5.406 1.00 1.75 H new ATOM 0 HD2 TYR B 16 -5.669 4.386 7.681 1.00 0.53 H new ATOM 0 HE1 TYR B 16 -7.849 8.617 6.496 1.00 2.42 H new ATOM 0 HE2 TYR B 16 -7.778 5.042 8.765 1.00 1.15 H new ATOM 0 HH TYR B 16 -9.392 6.550 8.924 1.00 2.88 H new ATOM 565 N LEU B 17 -2.818 7.363 3.643 1.00 1.13 N ATOM 566 CA LEU B 17 -2.254 8.634 3.055 1.00 1.35 C ATOM 567 C LEU B 17 -2.516 8.704 1.522 1.00 1.33 C ATOM 568 O LEU B 17 -2.715 9.761 0.959 1.00 1.75 O ATOM 569 CB LEU B 17 -0.720 8.662 3.368 1.00 1.44 C ATOM 570 CG LEU B 17 -0.358 9.294 4.742 1.00 1.95 C ATOM 571 CD1 LEU B 17 -0.729 10.778 4.748 1.00 1.22 C ATOM 572 CD2 LEU B 17 -1.121 8.623 5.878 1.00 2.95 C ATOM 0 H LEU B 17 -2.119 6.747 4.059 1.00 1.13 H new ATOM 0 HA LEU B 17 -2.742 9.503 3.496 1.00 1.35 H new ATOM 0 HB2 LEU B 17 -0.336 7.642 3.338 1.00 1.44 H new ATOM 0 HB3 LEU B 17 -0.211 9.217 2.580 1.00 1.44 H new ATOM 0 HG LEU B 17 0.713 9.158 4.889 1.00 1.95 H new ATOM 0 HD11 LEU B 17 -0.472 11.213 5.714 1.00 1.22 H new ATOM 0 HD12 LEU B 17 -0.180 11.294 3.960 1.00 1.22 H new ATOM 0 HD13 LEU B 17 -1.800 10.886 4.574 1.00 1.22 H new ATOM 0 HD21 LEU B 17 -0.846 9.087 6.825 1.00 2.95 H new ATOM 0 HD22 LEU B 17 -2.192 8.739 5.715 1.00 2.95 H new ATOM 0 HD23 LEU B 17 -0.871 7.562 5.908 1.00 2.95 H new ATOM 584 N VAL B 18 -2.479 7.548 0.923 1.00 0.89 N ATOM 585 CA VAL B 18 -2.714 7.369 -0.563 1.00 0.82 C ATOM 586 C VAL B 18 -4.217 7.308 -1.030 1.00 0.79 C ATOM 587 O VAL B 18 -4.706 8.187 -1.709 1.00 0.84 O ATOM 588 CB VAL B 18 -1.932 6.068 -0.935 1.00 0.82 C ATOM 589 CG1 VAL B 18 -2.257 5.602 -2.359 1.00 0.85 C ATOM 590 CG2 VAL B 18 -0.422 6.318 -0.831 1.00 1.68 C ATOM 0 H VAL B 18 -2.288 6.674 1.413 1.00 0.89 H new ATOM 0 HA VAL B 18 -2.362 8.256 -1.089 1.00 0.82 H new ATOM 0 HB VAL B 18 -2.238 5.291 -0.235 1.00 0.82 H new ATOM 0 HG11 VAL B 18 -1.695 4.695 -2.582 1.00 0.85 H new ATOM 0 HG12 VAL B 18 -3.324 5.397 -2.440 1.00 0.85 H new ATOM 0 HG13 VAL B 18 -1.983 6.383 -3.069 1.00 0.85 H new ATOM 0 HG21 VAL B 18 0.116 5.407 -1.092 1.00 1.68 H new ATOM 0 HG22 VAL B 18 -0.137 7.116 -1.516 1.00 1.68 H new ATOM 0 HG23 VAL B 18 -0.171 6.609 0.189 1.00 1.68 H new ATOM 600 N CYS B 19 -4.891 6.273 -0.618 1.00 0.81 N ATOM 601 CA CYS B 19 -6.337 5.957 -0.922 1.00 0.78 C ATOM 602 C CYS B 19 -7.302 6.967 -1.617 1.00 1.44 C ATOM 603 O CYS B 19 -8.309 7.332 -1.033 1.00 1.37 O ATOM 604 CB CYS B 19 -6.975 5.512 0.412 1.00 1.08 C ATOM 605 SG CYS B 19 -6.246 4.214 1.429 1.00 1.70 S ATOM 0 H CYS B 19 -4.461 5.562 -0.026 1.00 0.81 H new ATOM 0 HA CYS B 19 -6.241 5.223 -1.722 1.00 0.78 H new ATOM 0 HB2 CYS B 19 -7.046 6.401 1.039 1.00 1.08 H new ATOM 0 HB3 CYS B 19 -7.994 5.199 0.185 1.00 1.08 H new ATOM 611 N GLY B 20 -7.024 7.403 -2.814 1.00 2.47 N ATOM 612 CA GLY B 20 -7.959 8.377 -3.523 1.00 3.43 C ATOM 613 C GLY B 20 -9.447 7.949 -3.420 1.00 3.30 C ATOM 614 O GLY B 20 -10.356 8.747 -3.322 1.00 3.55 O ATOM 0 H GLY B 20 -6.195 7.138 -3.347 1.00 2.47 H new ATOM 0 HA2 GLY B 20 -7.839 9.371 -3.092 1.00 3.43 H new ATOM 0 HA3 GLY B 20 -7.676 8.449 -4.573 1.00 3.43 H new ATOM 618 N GLU B 21 -9.570 6.654 -3.424 1.00 3.18 N ATOM 619 CA GLU B 21 -10.847 5.845 -3.349 1.00 3.21 C ATOM 620 C GLU B 21 -11.116 5.324 -1.924 1.00 2.16 C ATOM 621 O GLU B 21 -11.753 4.310 -1.710 1.00 2.47 O ATOM 622 CB GLU B 21 -10.695 4.644 -4.190 1.00 4.07 C ATOM 623 CG GLU B 21 -10.419 4.970 -5.702 1.00 4.61 C ATOM 624 CD GLU B 21 -11.556 5.723 -6.379 1.00 4.78 C ATOM 625 OE1 GLU B 21 -12.635 5.160 -6.390 1.00 5.16 O ATOM 626 OE2 GLU B 21 -11.262 6.808 -6.846 1.00 4.87 O ATOM 0 H GLU B 21 -8.749 6.052 -3.483 1.00 3.18 H new ATOM 0 HA GLU B 21 -11.660 6.496 -3.670 1.00 3.21 H new ATOM 0 HB2 GLU B 21 -9.876 4.039 -3.801 1.00 4.07 H new ATOM 0 HB3 GLU B 21 -11.600 4.041 -4.116 1.00 4.07 H new ATOM 0 HG2 GLU B 21 -9.507 5.562 -5.777 1.00 4.61 H new ATOM 0 HG3 GLU B 21 -10.240 4.039 -6.239 1.00 4.61 H new ATOM 633 N ARG B 22 -10.634 6.036 -0.971 1.00 1.62 N ATOM 634 CA ARG B 22 -10.758 5.697 0.499 1.00 2.11 C ATOM 635 C ARG B 22 -11.910 4.824 1.192 1.00 1.79 C ATOM 636 O ARG B 22 -12.513 5.168 2.191 1.00 2.42 O ATOM 637 CB ARG B 22 -10.544 7.119 1.126 1.00 3.48 C ATOM 638 CG ARG B 22 -10.705 7.157 2.649 1.00 4.22 C ATOM 639 CD ARG B 22 -9.901 5.977 3.231 1.00 3.82 C ATOM 640 NE ARG B 22 -10.205 5.803 4.722 1.00 4.72 N ATOM 641 CZ ARG B 22 -11.218 6.300 5.321 1.00 5.10 C ATOM 642 NH1 ARG B 22 -12.348 6.180 4.793 1.00 4.79 N ATOM 643 NH2 ARG B 22 -11.087 6.889 6.420 1.00 6.04 N ATOM 0 H ARG B 22 -10.121 6.901 -1.139 1.00 1.62 H new ATOM 0 HA ARG B 22 -10.061 4.881 0.693 1.00 2.11 H new ATOM 0 HB2 ARG B 22 -9.546 7.473 0.867 1.00 3.48 H new ATOM 0 HB3 ARG B 22 -11.255 7.813 0.678 1.00 3.48 H new ATOM 0 HG2 ARG B 22 -10.341 8.103 3.049 1.00 4.22 H new ATOM 0 HG3 ARG B 22 -11.756 7.078 2.925 1.00 4.22 H new ATOM 0 HD2 ARG B 22 -10.148 5.061 2.694 1.00 3.82 H new ATOM 0 HD3 ARG B 22 -8.834 6.151 3.089 1.00 3.82 H new ATOM 0 HE ARG B 22 -9.551 5.250 5.277 1.00 4.72 H new ATOM 0 HH11 ARG B 22 -12.446 5.693 3.902 1.00 4.79 H new ATOM 0 HH12 ARG B 22 -13.170 6.569 5.254 1.00 4.79 H new ATOM 0 HH21 ARG B 22 -10.164 6.975 6.845 1.00 6.04 H new ATOM 0 HH22 ARG B 22 -11.903 7.282 6.889 1.00 6.04 H new ATOM 657 N GLY B 23 -12.148 3.662 0.644 1.00 1.21 N ATOM 658 CA GLY B 23 -13.170 2.642 1.120 1.00 1.78 C ATOM 659 C GLY B 23 -12.512 1.259 1.383 1.00 1.72 C ATOM 660 O GLY B 23 -12.906 0.279 0.803 1.00 2.02 O ATOM 0 H GLY B 23 -11.639 3.345 -0.181 1.00 1.21 H new ATOM 0 HA2 GLY B 23 -13.645 3.000 2.033 1.00 1.78 H new ATOM 0 HA3 GLY B 23 -13.956 2.536 0.372 1.00 1.78 H new ATOM 664 N PHE B 24 -11.531 1.244 2.250 1.00 1.96 N ATOM 665 CA PHE B 24 -10.733 0.008 2.665 1.00 2.16 C ATOM 666 C PHE B 24 -10.805 -1.326 1.855 1.00 1.89 C ATOM 667 O PHE B 24 -11.733 -2.101 1.943 1.00 2.02 O ATOM 668 CB PHE B 24 -11.096 -0.258 4.153 1.00 2.81 C ATOM 669 CG PHE B 24 -10.400 0.795 5.037 1.00 2.63 C ATOM 670 CD1 PHE B 24 -9.050 0.721 5.327 1.00 1.88 C ATOM 671 CD2 PHE B 24 -11.122 1.846 5.551 1.00 3.38 C ATOM 672 CE1 PHE B 24 -8.447 1.684 6.111 1.00 1.88 C ATOM 673 CE2 PHE B 24 -10.528 2.811 6.337 1.00 3.36 C ATOM 674 CZ PHE B 24 -9.184 2.729 6.617 1.00 2.60 C ATOM 0 H PHE B 24 -11.219 2.090 2.727 1.00 1.96 H new ATOM 0 HA PHE B 24 -9.701 0.286 2.450 1.00 2.16 H new ATOM 0 HB2 PHE B 24 -12.176 -0.210 4.291 1.00 2.81 H new ATOM 0 HB3 PHE B 24 -10.781 -1.260 4.444 1.00 2.81 H new ATOM 0 HD1 PHE B 24 -8.463 -0.097 4.937 1.00 1.88 H new ATOM 0 HD2 PHE B 24 -12.178 1.917 5.334 1.00 3.38 H new ATOM 0 HE1 PHE B 24 -7.391 1.616 6.328 1.00 1.88 H new ATOM 0 HE2 PHE B 24 -11.115 3.627 6.731 1.00 3.36 H new ATOM 0 HZ PHE B 24 -8.710 3.481 7.231 1.00 2.60 H new ATOM 684 N PHE B 25 -9.767 -1.546 1.088 1.00 1.77 N ATOM 685 CA PHE B 25 -9.631 -2.769 0.222 1.00 1.49 C ATOM 686 C PHE B 25 -8.563 -3.722 0.827 1.00 1.74 C ATOM 687 O PHE B 25 -8.745 -4.920 0.902 1.00 2.44 O ATOM 688 CB PHE B 25 -9.193 -2.330 -1.211 1.00 1.58 C ATOM 689 CG PHE B 25 -9.883 -1.047 -1.709 1.00 2.55 C ATOM 690 CD1 PHE B 25 -11.214 -0.787 -1.458 1.00 2.97 C ATOM 691 CD2 PHE B 25 -9.157 -0.128 -2.445 1.00 3.40 C ATOM 692 CE1 PHE B 25 -11.808 0.363 -1.933 1.00 3.84 C ATOM 693 CE2 PHE B 25 -9.749 1.024 -2.921 1.00 4.37 C ATOM 694 CZ PHE B 25 -11.079 1.270 -2.664 1.00 4.47 C ATOM 0 H PHE B 25 -8.976 -0.906 1.021 1.00 1.77 H new ATOM 0 HA PHE B 25 -10.586 -3.292 0.171 1.00 1.49 H new ATOM 0 HB2 PHE B 25 -8.114 -2.177 -1.219 1.00 1.58 H new ATOM 0 HB3 PHE B 25 -9.406 -3.140 -1.909 1.00 1.58 H new ATOM 0 HD1 PHE B 25 -11.797 -1.492 -0.883 1.00 2.97 H new ATOM 0 HD2 PHE B 25 -8.113 -0.315 -2.650 1.00 3.40 H new ATOM 0 HE1 PHE B 25 -12.852 0.552 -1.730 1.00 3.84 H new ATOM 0 HE2 PHE B 25 -9.169 1.732 -3.495 1.00 4.37 H new ATOM 0 HZ PHE B 25 -11.547 2.170 -3.035 1.00 4.47 H new ATOM 704 N TYR B 26 -7.470 -3.119 1.217 1.00 1.87 N ATOM 705 CA TYR B 26 -6.260 -3.783 1.848 1.00 2.13 C ATOM 706 C TYR B 26 -6.306 -5.329 2.129 1.00 2.23 C ATOM 707 O TYR B 26 -6.174 -5.806 3.239 1.00 2.97 O ATOM 708 CB TYR B 26 -6.013 -2.943 3.138 1.00 2.64 C ATOM 709 CG TYR B 26 -4.741 -3.362 3.898 1.00 2.24 C ATOM 710 CD1 TYR B 26 -3.538 -3.508 3.244 1.00 2.44 C ATOM 711 CD2 TYR B 26 -4.784 -3.580 5.262 1.00 2.50 C ATOM 712 CE1 TYR B 26 -2.399 -3.862 3.947 1.00 2.47 C ATOM 713 CE2 TYR B 26 -3.637 -3.933 5.954 1.00 2.28 C ATOM 714 CZ TYR B 26 -2.447 -4.071 5.293 1.00 2.04 C ATOM 715 OH TYR B 26 -1.299 -4.408 5.967 1.00 2.22 O ATOM 0 H TYR B 26 -7.351 -2.111 1.119 1.00 1.87 H new ATOM 0 HA TYR B 26 -5.443 -3.774 1.126 1.00 2.13 H new ATOM 0 HB2 TYR B 26 -5.938 -1.889 2.869 1.00 2.64 H new ATOM 0 HB3 TYR B 26 -6.874 -3.043 3.799 1.00 2.64 H new ATOM 0 HD1 TYR B 26 -3.483 -3.346 2.178 1.00 2.44 H new ATOM 0 HD2 TYR B 26 -5.719 -3.474 5.792 1.00 2.50 H new ATOM 0 HE1 TYR B 26 -1.461 -3.974 3.423 1.00 2.47 H new ATOM 0 HE2 TYR B 26 -3.682 -4.100 7.020 1.00 2.28 H new ATOM 0 HH TYR B 26 -0.894 -3.601 6.347 1.00 2.22 H new ATOM 725 N THR B 27 -6.487 -6.091 1.090 1.00 1.71 N ATOM 726 CA THR B 27 -6.554 -7.595 1.215 1.00 1.79 C ATOM 727 C THR B 27 -5.396 -8.371 0.536 1.00 1.27 C ATOM 728 O THR B 27 -5.514 -8.838 -0.582 1.00 0.69 O ATOM 729 CB THR B 27 -7.947 -8.047 0.658 1.00 2.18 C ATOM 730 OG1 THR B 27 -7.965 -9.471 0.711 1.00 2.27 O ATOM 731 CG2 THR B 27 -8.190 -7.787 -0.815 1.00 1.89 C ATOM 0 H THR B 27 -6.595 -5.741 0.138 1.00 1.71 H new ATOM 0 HA THR B 27 -6.436 -7.844 2.270 1.00 1.79 H new ATOM 0 HB THR B 27 -8.678 -7.496 1.250 1.00 2.18 H new ATOM 0 HG1 THR B 27 -8.823 -9.800 0.372 1.00 2.27 H new ATOM 0 HG21 THR B 27 -9.184 -8.140 -1.088 1.00 1.89 H new ATOM 0 HG22 THR B 27 -8.118 -6.717 -1.012 1.00 1.89 H new ATOM 0 HG23 THR B 27 -7.442 -8.316 -1.406 1.00 1.89 H new ATOM 739 N PRO B 28 -4.278 -8.482 1.231 1.00 2.04 N ATOM 740 CA PRO B 28 -3.241 -9.532 0.898 1.00 1.63 C ATOM 741 C PRO B 28 -3.614 -10.586 -0.182 1.00 0.39 C ATOM 742 O PRO B 28 -4.088 -11.678 0.075 1.00 1.07 O ATOM 743 CB PRO B 28 -2.935 -10.102 2.285 1.00 2.57 C ATOM 744 CG PRO B 28 -2.834 -8.799 3.111 1.00 3.74 C ATOM 745 CD PRO B 28 -4.019 -7.952 2.609 1.00 3.42 C ATOM 0 HA PRO B 28 -2.378 -9.108 0.385 1.00 1.63 H new ATOM 0 HB2 PRO B 28 -3.725 -10.761 2.646 1.00 2.57 H new ATOM 0 HB3 PRO B 28 -2.009 -10.676 2.302 1.00 2.57 H new ATOM 0 HG2 PRO B 28 -2.908 -8.997 4.180 1.00 3.74 H new ATOM 0 HG3 PRO B 28 -1.883 -8.293 2.946 1.00 3.74 H new ATOM 0 HD2 PRO B 28 -4.892 -8.065 3.252 1.00 3.42 H new ATOM 0 HD3 PRO B 28 -3.772 -6.890 2.590 1.00 3.42 H new ATOM 753 N LYS B 29 -3.409 -10.205 -1.404 1.00 1.79 N ATOM 754 CA LYS B 29 -3.712 -11.090 -2.586 1.00 2.49 C ATOM 755 C LYS B 29 -2.409 -11.396 -3.399 1.00 3.66 C ATOM 756 O LYS B 29 -2.304 -11.043 -4.555 1.00 4.64 O ATOM 757 CB LYS B 29 -4.790 -10.331 -3.435 1.00 3.21 C ATOM 758 CG LYS B 29 -5.829 -11.323 -4.037 1.00 4.32 C ATOM 759 CD LYS B 29 -7.234 -11.177 -3.346 1.00 4.90 C ATOM 760 CE LYS B 29 -7.370 -11.799 -1.942 1.00 4.92 C ATOM 761 NZ LYS B 29 -6.465 -11.084 -1.010 1.00 3.96 N ATOM 0 H LYS B 29 -3.033 -9.291 -1.654 1.00 1.79 H new ATOM 0 HA LYS B 29 -4.096 -12.063 -2.279 1.00 2.49 H new ATOM 0 HB2 LYS B 29 -5.301 -9.599 -2.809 1.00 3.21 H new ATOM 0 HB3 LYS B 29 -4.302 -9.778 -4.238 1.00 3.21 H new ATOM 0 HG2 LYS B 29 -5.928 -11.142 -5.107 1.00 4.32 H new ATOM 0 HG3 LYS B 29 -5.469 -12.345 -3.919 1.00 4.32 H new ATOM 0 HD2 LYS B 29 -7.472 -10.116 -3.275 1.00 4.90 H new ATOM 0 HD3 LYS B 29 -7.984 -11.629 -3.995 1.00 4.90 H new ATOM 0 HE2 LYS B 29 -8.401 -11.727 -1.596 1.00 4.92 H new ATOM 0 HE3 LYS B 29 -7.118 -12.859 -1.973 1.00 4.92 H new ATOM 0 HZ1 LYS B 29 -5.662 -11.698 -0.766 1.00 3.96 H new ATOM 0 HZ2 LYS B 29 -6.113 -10.218 -1.465 1.00 3.96 H new ATOM 0 HZ3 LYS B 29 -6.985 -10.834 -0.145 1.00 3.96 H new ATOM 775 N THR B 30 -1.494 -12.039 -2.718 1.00 3.66 N ATOM 776 CA THR B 30 -0.112 -12.486 -3.206 1.00 4.85 C ATOM 777 C THR B 30 0.967 -12.070 -2.201 1.00 5.13 C ATOM 778 O THR B 30 0.749 -12.153 -1.004 1.00 4.70 O ATOM 779 CB THR B 30 0.303 -11.851 -4.562 1.00 6.39 C ATOM 780 OG1 THR B 30 -0.464 -12.579 -5.500 1.00 6.82 O ATOM 781 CG2 THR B 30 1.668 -12.297 -5.040 1.00 7.52 C ATOM 0 H THR B 30 -1.653 -12.304 -1.746 1.00 3.66 H new ATOM 0 HA THR B 30 -0.189 -13.567 -3.319 1.00 4.85 H new ATOM 0 HB THR B 30 0.221 -10.768 -4.467 1.00 6.39 H new ATOM 0 HG1 THR B 30 -1.369 -12.206 -5.543 1.00 6.82 H new ATOM 0 HG21 THR B 30 1.895 -11.816 -5.992 1.00 7.52 H new ATOM 0 HG22 THR B 30 2.421 -12.017 -4.303 1.00 7.52 H new ATOM 0 HG23 THR B 30 1.672 -13.379 -5.170 1.00 7.52 H new TER 789 THR B 30