USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 HIS : no HD1:sc= -3.52! K(o=-17!,f=-18) USER MOD Set 1.2: A 40 GLN :FLIP amide:sc= -7.07! C(o=-23!,f=-17!) USER MOD Set 1.3: A 42 GLN :FLIP amide:sc= -6.8! C(o=-23!,f=-17!) USER MOD Set 2.1: A 23 THR OG1 : rot 34:sc= 0.279 USER MOD Set 2.2: A 50 SER OG : rot 79:sc= 0.799 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -113:sc= -0.451 (180deg=-1.63!) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.0268 (180deg=-0.231) USER MOD Single : A 14 THR OG1 : rot -19:sc= 0.803 USER MOD Single : A 20 ASN : amide:sc= -12! C(o=-12!,f=-18!) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc=-1.2e-05 (180deg=-0.118) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 1.14 (180deg=1.09) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot -159:sc= 0.0157 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -114:sc= 1.43 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.543 USER MOD Single : A 56 SER OG : rot 69:sc= -0.351! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 13.018 4.919 -11.435 1.00 6.56 N ATOM 2 CA GLY A 9 11.837 4.329 -10.761 1.00 6.19 C ATOM 3 C GLY A 9 11.591 4.955 -9.407 1.00 5.50 C ATOM 4 O GLY A 9 12.459 4.920 -8.535 1.00 5.40 O ATOM 0 HA2 GLY A 9 10.956 4.463 -11.389 1.00 6.19 H new ATOM 0 HA3 GLY A 9 11.984 3.255 -10.644 1.00 6.19 H new ATOM 10 N SER A 10 10.416 5.538 -9.229 1.00 5.28 N ATOM 11 CA SER A 10 10.067 6.179 -7.968 1.00 4.80 C ATOM 12 C SER A 10 9.467 5.173 -6.999 1.00 4.20 C ATOM 13 O SER A 10 9.400 5.411 -5.792 1.00 4.18 O ATOM 14 CB SER A 10 9.087 7.324 -8.212 1.00 5.19 C ATOM 15 OG SER A 10 9.622 8.256 -9.135 1.00 5.53 O ATOM 0 H SER A 10 9.687 5.581 -9.941 1.00 5.28 H new ATOM 0 HA SER A 10 10.978 6.581 -7.525 1.00 4.80 H new ATOM 0 HB2 SER A 10 8.146 6.928 -8.593 1.00 5.19 H new ATOM 0 HB3 SER A 10 8.864 7.825 -7.270 1.00 5.19 H new ATOM 0 HG SER A 10 8.978 8.981 -9.279 1.00 5.53 H new ATOM 21 N LYS A 11 9.036 4.047 -7.530 1.00 3.89 N ATOM 22 CA LYS A 11 8.454 3.004 -6.709 1.00 3.44 C ATOM 23 C LYS A 11 9.524 1.983 -6.342 1.00 2.92 C ATOM 24 O LYS A 11 10.152 1.385 -7.219 1.00 2.99 O ATOM 25 CB LYS A 11 7.288 2.334 -7.442 1.00 3.70 C ATOM 26 CG LYS A 11 6.182 3.305 -7.835 1.00 4.22 C ATOM 27 CD LYS A 11 4.989 2.587 -8.443 1.00 4.66 C ATOM 28 CE LYS A 11 3.924 3.568 -8.922 1.00 5.31 C ATOM 29 NZ LYS A 11 3.372 4.395 -7.814 1.00 5.84 N ATOM 0 H LYS A 11 9.078 3.830 -8.526 1.00 3.89 H new ATOM 0 HA LYS A 11 8.064 3.446 -5.792 1.00 3.44 H new ATOM 0 HB2 LYS A 11 7.666 1.844 -8.339 1.00 3.70 H new ATOM 0 HB3 LYS A 11 6.868 1.555 -6.806 1.00 3.70 H new ATOM 0 HG2 LYS A 11 5.860 3.864 -6.956 1.00 4.22 H new ATOM 0 HG3 LYS A 11 6.572 4.030 -8.549 1.00 4.22 H new ATOM 0 HD2 LYS A 11 5.322 1.974 -9.280 1.00 4.66 H new ATOM 0 HD3 LYS A 11 4.556 1.912 -7.705 1.00 4.66 H new ATOM 0 HE2 LYS A 11 4.352 4.222 -9.681 1.00 5.31 H new ATOM 0 HE3 LYS A 11 3.113 3.016 -9.398 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 2.375 4.145 -7.658 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 3.914 4.217 -6.944 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 3.441 5.402 -8.065 1.00 5.84 H new ATOM 43 N PRO A 12 9.754 1.788 -5.035 1.00 2.61 N ATOM 44 CA PRO A 12 10.797 0.910 -4.516 1.00 2.24 C ATOM 45 C PRO A 12 10.502 -0.565 -4.653 1.00 1.99 C ATOM 46 O PRO A 12 9.387 -0.959 -4.935 1.00 2.18 O ATOM 47 CB PRO A 12 10.881 1.294 -3.051 1.00 2.29 C ATOM 48 CG PRO A 12 9.485 1.613 -2.754 1.00 2.48 C ATOM 49 CD PRO A 12 9.032 2.428 -3.925 1.00 2.84 C ATOM 0 HA PRO A 12 11.722 1.041 -5.078 1.00 2.24 H new ATOM 0 HB2 PRO A 12 11.256 0.478 -2.434 1.00 2.29 H new ATOM 0 HB3 PRO A 12 11.541 2.146 -2.887 1.00 2.29 H new ATOM 0 HG2 PRO A 12 8.886 0.709 -2.643 1.00 2.48 H new ATOM 0 HG3 PRO A 12 9.395 2.172 -1.822 1.00 2.48 H new ATOM 0 HD2 PRO A 12 7.951 2.383 -4.061 1.00 2.84 H new ATOM 0 HD3 PRO A 12 9.297 3.480 -3.818 1.00 2.84 H new ATOM 57 N LYS A 13 11.533 -1.376 -4.495 1.00 1.96 N ATOM 58 CA LYS A 13 11.356 -2.806 -4.418 1.00 2.02 C ATOM 59 C LYS A 13 10.514 -3.133 -3.194 1.00 1.82 C ATOM 60 O LYS A 13 10.308 -2.283 -2.327 1.00 1.71 O ATOM 61 CB LYS A 13 12.703 -3.529 -4.380 1.00 2.45 C ATOM 62 CG LYS A 13 13.701 -2.916 -3.418 1.00 2.63 C ATOM 63 CD LYS A 13 15.093 -3.508 -3.589 1.00 3.03 C ATOM 64 CE LYS A 13 15.731 -3.087 -4.907 1.00 3.46 C ATOM 65 NZ LYS A 13 15.970 -1.620 -4.969 1.00 3.80 N ATOM 0 H LYS A 13 12.501 -1.063 -4.418 1.00 1.96 H new ATOM 0 HA LYS A 13 10.838 -3.155 -5.311 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.538 -4.570 -4.103 1.00 2.45 H new ATOM 0 HB3 LYS A 13 13.132 -3.530 -5.382 1.00 2.45 H new ATOM 0 HG2 LYS A 13 13.743 -1.838 -3.577 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.363 -3.075 -2.394 1.00 2.63 H new ATOM 0 HD2 LYS A 13 15.727 -3.190 -2.761 1.00 3.03 H new ATOM 0 HD3 LYS A 13 15.033 -4.595 -3.546 1.00 3.03 H new ATOM 0 HE2 LYS A 13 16.676 -3.614 -5.036 1.00 3.46 H new ATOM 0 HE3 LYS A 13 15.085 -3.384 -5.733 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 16.636 -1.409 -5.740 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 15.070 -1.129 -5.144 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 16.372 -1.295 -4.066 1.00 3.80 H new ATOM 79 N THR A 14 10.002 -4.337 -3.146 1.00 2.04 N ATOM 80 CA THR A 14 9.075 -4.736 -2.140 1.00 1.99 C ATOM 81 C THR A 14 9.818 -5.055 -0.847 1.00 1.71 C ATOM 82 O THR A 14 10.046 -6.209 -0.478 1.00 1.89 O ATOM 83 CB THR A 14 8.266 -5.933 -2.648 1.00 2.44 C ATOM 84 OG1 THR A 14 7.550 -5.557 -3.833 1.00 2.91 O ATOM 85 CG2 THR A 14 7.315 -6.412 -1.590 1.00 2.87 C ATOM 0 H THR A 14 10.226 -5.071 -3.818 1.00 2.04 H new ATOM 0 HA THR A 14 8.380 -3.925 -1.923 1.00 1.99 H new ATOM 0 HB THR A 14 8.947 -6.750 -2.885 1.00 2.44 H new ATOM 0 HG1 THR A 14 7.487 -4.580 -3.881 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.748 -7.263 -1.968 1.00 2.87 H new ATOM 0 HG22 THR A 14 7.876 -6.714 -0.706 1.00 2.87 H new ATOM 0 HG23 THR A 14 6.629 -5.607 -1.326 1.00 2.87 H new ATOM 93 N ILE A 15 10.237 -3.987 -0.212 1.00 1.40 N ATOM 94 CA ILE A 15 10.990 -4.031 1.009 1.00 1.21 C ATOM 95 C ILE A 15 10.049 -4.140 2.203 1.00 1.04 C ATOM 96 O ILE A 15 9.319 -3.199 2.520 1.00 1.10 O ATOM 97 CB ILE A 15 11.826 -2.749 1.096 1.00 1.26 C ATOM 98 CG1 ILE A 15 12.363 -2.418 -0.305 1.00 1.45 C ATOM 99 CG2 ILE A 15 12.960 -2.909 2.098 1.00 1.42 C ATOM 100 CD1 ILE A 15 12.927 -1.018 -0.432 1.00 1.64 C ATOM 0 H ILE A 15 10.056 -3.039 -0.543 1.00 1.40 H new ATOM 0 HA ILE A 15 11.644 -4.903 1.021 1.00 1.21 H new ATOM 0 HB ILE A 15 11.203 -1.926 1.447 1.00 1.26 H new ATOM 0 HG12 ILE A 15 13.140 -3.137 -0.565 1.00 1.45 H new ATOM 0 HG13 ILE A 15 11.559 -2.542 -1.030 1.00 1.45 H new ATOM 0 HG21 ILE A 15 13.539 -1.987 2.142 1.00 1.42 H new ATOM 0 HG22 ILE A 15 12.547 -3.126 3.083 1.00 1.42 H new ATOM 0 HG23 ILE A 15 13.607 -3.729 1.787 1.00 1.42 H new ATOM 0 HD11 ILE A 15 13.286 -0.861 -1.449 1.00 1.64 H new ATOM 0 HD12 ILE A 15 12.148 -0.290 -0.205 1.00 1.64 H new ATOM 0 HD13 ILE A 15 13.754 -0.894 0.267 1.00 1.64 H new ATOM 112 N VAL A 16 10.068 -5.294 2.848 1.00 0.99 N ATOM 113 CA VAL A 16 9.129 -5.596 3.917 1.00 0.91 C ATOM 114 C VAL A 16 9.464 -4.836 5.197 1.00 0.81 C ATOM 115 O VAL A 16 10.502 -5.066 5.816 1.00 0.90 O ATOM 116 CB VAL A 16 9.102 -7.111 4.221 1.00 1.08 C ATOM 117 CG1 VAL A 16 8.044 -7.436 5.264 1.00 1.44 C ATOM 118 CG2 VAL A 16 8.870 -7.910 2.955 1.00 1.52 C ATOM 0 H VAL A 16 10.730 -6.044 2.648 1.00 0.99 H new ATOM 0 HA VAL A 16 8.146 -5.278 3.569 1.00 0.91 H new ATOM 0 HB VAL A 16 10.074 -7.391 4.626 1.00 1.08 H new ATOM 0 HG11 VAL A 16 8.044 -8.508 5.461 1.00 1.44 H new ATOM 0 HG12 VAL A 16 8.264 -6.898 6.186 1.00 1.44 H new ATOM 0 HG13 VAL A 16 7.064 -7.136 4.894 1.00 1.44 H new ATOM 0 HG21 VAL A 16 8.855 -8.973 3.194 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.915 -7.624 2.514 1.00 1.52 H new ATOM 0 HG23 VAL A 16 9.673 -7.709 2.245 1.00 1.52 H new ATOM 128 N LEU A 17 8.586 -3.916 5.573 1.00 0.74 N ATOM 129 CA LEU A 17 8.702 -3.221 6.843 1.00 0.79 C ATOM 130 C LEU A 17 8.407 -4.192 7.986 1.00 0.84 C ATOM 131 O LEU A 17 7.597 -5.110 7.821 1.00 0.87 O ATOM 132 CB LEU A 17 7.732 -2.032 6.896 1.00 0.86 C ATOM 133 CG LEU A 17 8.057 -0.861 5.982 1.00 0.98 C ATOM 134 CD1 LEU A 17 7.511 -1.079 4.577 1.00 1.03 C ATOM 135 CD2 LEU A 17 7.516 0.431 6.567 1.00 1.27 C ATOM 0 H LEU A 17 7.782 -3.634 5.012 1.00 0.74 H new ATOM 0 HA LEU A 17 9.718 -2.840 6.946 1.00 0.79 H new ATOM 0 HB2 LEU A 17 6.734 -2.393 6.649 1.00 0.86 H new ATOM 0 HB3 LEU A 17 7.694 -1.666 7.922 1.00 0.86 H new ATOM 0 HG LEU A 17 9.142 -0.788 5.907 1.00 0.98 H new ATOM 0 HD11 LEU A 17 7.762 -0.222 3.952 1.00 1.03 H new ATOM 0 HD12 LEU A 17 7.952 -1.980 4.151 1.00 1.03 H new ATOM 0 HD13 LEU A 17 6.428 -1.191 4.621 1.00 1.03 H new ATOM 0 HD21 LEU A 17 7.756 1.260 5.902 1.00 1.27 H new ATOM 0 HD22 LEU A 17 6.434 0.356 6.677 1.00 1.27 H new ATOM 0 HD23 LEU A 17 7.969 0.606 7.543 1.00 1.27 H new ATOM 147 N PRO A 18 9.072 -4.000 9.148 1.00 1.02 N ATOM 148 CA PRO A 18 8.951 -4.884 10.317 1.00 1.21 C ATOM 149 C PRO A 18 7.500 -5.264 10.609 1.00 1.32 C ATOM 150 O PRO A 18 6.753 -4.447 11.141 1.00 2.22 O ATOM 151 CB PRO A 18 9.530 -4.049 11.472 1.00 1.49 C ATOM 152 CG PRO A 18 9.813 -2.696 10.899 1.00 1.52 C ATOM 153 CD PRO A 18 9.986 -2.894 9.424 1.00 1.20 C ATOM 0 HA PRO A 18 9.470 -5.830 10.162 1.00 1.21 H new ATOM 0 HB2 PRO A 18 8.823 -3.983 12.299 1.00 1.49 H new ATOM 0 HB3 PRO A 18 10.439 -4.504 11.866 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.994 -2.007 11.106 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.711 -2.266 11.342 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.723 -1.999 8.860 1.00 1.20 H new ATOM 0 HD3 PRO A 18 11.015 -3.143 9.165 1.00 1.20 H new ATOM 161 N PRO A 19 7.158 -6.555 10.362 1.00 0.98 N ATOM 162 CA PRO A 19 5.807 -7.109 10.184 1.00 0.97 C ATOM 163 C PRO A 19 4.623 -6.180 10.480 1.00 0.94 C ATOM 164 O PRO A 19 3.707 -6.537 11.228 1.00 1.54 O ATOM 165 CB PRO A 19 5.875 -8.290 11.143 1.00 1.27 C ATOM 166 CG PRO A 19 7.302 -8.769 11.041 1.00 1.76 C ATOM 167 CD PRO A 19 8.099 -7.673 10.349 1.00 1.60 C ATOM 0 HA PRO A 19 5.595 -7.338 9.140 1.00 0.97 H new ATOM 0 HB2 PRO A 19 5.627 -7.991 12.161 1.00 1.27 H new ATOM 0 HB3 PRO A 19 5.171 -9.073 10.861 1.00 1.27 H new ATOM 0 HG2 PRO A 19 7.710 -8.974 12.031 1.00 1.76 H new ATOM 0 HG3 PRO A 19 7.356 -9.699 10.475 1.00 1.76 H new ATOM 0 HD2 PRO A 19 9.019 -7.438 10.885 1.00 1.60 H new ATOM 0 HD3 PRO A 19 8.384 -7.954 9.335 1.00 1.60 H new ATOM 175 N ASN A 20 4.653 -5.015 9.834 1.00 0.62 N ATOM 176 CA ASN A 20 3.595 -4.004 9.863 1.00 0.54 C ATOM 177 C ASN A 20 4.215 -2.694 9.433 1.00 0.37 C ATOM 178 O ASN A 20 5.364 -2.697 8.993 1.00 0.39 O ATOM 179 CB ASN A 20 2.924 -3.876 11.228 1.00 0.74 C ATOM 180 CG ASN A 20 1.555 -3.287 11.139 1.00 0.88 C ATOM 181 OD1 ASN A 20 1.176 -2.680 10.147 1.00 1.61 O ATOM 182 ND2 ASN A 20 0.812 -3.428 12.196 1.00 1.10 N ATOM 0 H ASN A 20 5.445 -4.738 9.254 1.00 0.62 H new ATOM 0 HA ASN A 20 2.797 -4.303 9.184 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.863 -4.860 11.693 1.00 0.74 H new ATOM 0 HB3 ASN A 20 3.542 -3.255 11.876 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -0.125 -3.025 12.218 1.00 1.10 H new ATOM 0 HD22 ASN A 20 1.166 -3.942 13.003 1.00 1.10 H new ATOM 189 N TRP A 21 3.448 -1.600 9.514 1.00 0.30 N ATOM 190 CA TRP A 21 3.930 -0.269 9.070 1.00 0.28 C ATOM 191 C TRP A 21 4.032 -0.234 7.547 1.00 0.26 C ATOM 192 O TRP A 21 4.459 0.736 6.934 1.00 0.40 O ATOM 193 CB TRP A 21 5.303 -0.051 9.675 1.00 0.37 C ATOM 194 CG TRP A 21 5.905 1.319 9.516 1.00 0.66 C ATOM 195 CD1 TRP A 21 5.259 2.479 9.197 1.00 1.26 C ATOM 196 CD2 TRP A 21 7.281 1.670 9.713 1.00 1.47 C ATOM 197 NE1 TRP A 21 6.150 3.522 9.165 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.398 3.053 9.480 1.00 1.59 C ATOM 199 CE3 TRP A 21 8.426 0.945 10.056 1.00 2.49 C ATOM 200 CZ2 TRP A 21 8.615 3.726 9.584 1.00 2.36 C ATOM 201 CZ3 TRP A 21 9.632 1.613 10.159 1.00 3.35 C ATOM 202 CH2 TRP A 21 9.719 2.992 9.922 1.00 3.20 C ATOM 0 H TRP A 21 2.496 -1.601 9.879 1.00 0.30 H new ATOM 0 HA TRP A 21 3.239 0.511 9.389 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.244 -0.275 10.740 1.00 0.37 H new ATOM 0 HB3 TRP A 21 5.987 -0.776 9.234 1.00 0.37 H new ATOM 0 HD1 TRP A 21 4.201 2.563 8.999 1.00 1.26 H new ATOM 0 HE1 TRP A 21 5.920 4.491 8.943 1.00 1.47 H new ATOM 0 HE3 TRP A 21 8.369 -0.118 10.237 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.684 4.789 9.404 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 10.522 1.063 10.427 1.00 3.35 H new ATOM 0 HH2 TRP A 21 10.676 3.485 10.008 1.00 3.20 H new ATOM 213 N LYS A 22 3.591 -1.313 6.977 1.00 0.25 N ATOM 214 CA LYS A 22 3.851 -1.647 5.578 1.00 0.30 C ATOM 215 C LYS A 22 2.632 -1.503 4.670 1.00 0.32 C ATOM 216 O LYS A 22 1.532 -1.174 5.108 1.00 0.31 O ATOM 217 CB LYS A 22 4.343 -3.078 5.515 1.00 0.40 C ATOM 218 CG LYS A 22 3.716 -3.913 6.584 1.00 0.42 C ATOM 219 CD LYS A 22 3.830 -5.403 6.280 1.00 0.61 C ATOM 220 CE LYS A 22 3.018 -6.255 7.249 1.00 1.05 C ATOM 221 NZ LYS A 22 1.551 -6.072 7.069 1.00 1.39 N ATOM 0 H LYS A 22 3.028 -2.010 7.465 1.00 0.25 H new ATOM 0 HA LYS A 22 4.594 -0.938 5.212 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.113 -3.502 4.537 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.427 -3.098 5.624 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.195 -3.700 7.540 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.665 -3.643 6.687 1.00 0.42 H new ATOM 0 HD2 LYS A 22 3.490 -5.591 5.262 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.877 -5.702 6.326 1.00 0.61 H new ATOM 0 HE2 LYS A 22 3.271 -7.305 7.106 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.291 -5.998 8.272 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.041 -6.799 7.611 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 1.275 -5.129 7.409 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.311 -6.161 6.061 1.00 1.39 H new ATOM 235 N THR A 23 2.863 -1.805 3.396 1.00 0.43 N ATOM 236 CA THR A 23 1.875 -1.730 2.356 1.00 0.49 C ATOM 237 C THR A 23 1.814 -3.055 1.624 1.00 0.56 C ATOM 238 O THR A 23 2.833 -3.588 1.183 1.00 0.74 O ATOM 239 CB THR A 23 2.221 -0.631 1.344 1.00 0.69 C ATOM 240 OG1 THR A 23 3.482 -0.909 0.716 1.00 0.83 O ATOM 241 CG2 THR A 23 2.304 0.705 2.035 1.00 0.74 C ATOM 0 H THR A 23 3.775 -2.117 3.062 1.00 0.43 H new ATOM 0 HA THR A 23 0.915 -1.499 2.817 1.00 0.49 H new ATOM 0 HB THR A 23 1.436 -0.605 0.588 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.593 -1.878 0.620 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.550 1.477 1.306 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.344 0.936 2.498 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.078 0.670 2.802 1.00 0.74 H new ATOM 249 N ALA A 24 0.628 -3.574 1.528 1.00 0.52 N ATOM 250 CA ALA A 24 0.371 -4.816 0.816 1.00 0.64 C ATOM 251 C ALA A 24 -0.878 -4.693 -0.048 1.00 0.47 C ATOM 252 O ALA A 24 -1.606 -3.712 0.053 1.00 0.34 O ATOM 253 CB ALA A 24 0.208 -5.950 1.796 1.00 0.84 C ATOM 0 H ALA A 24 -0.205 -3.154 1.941 1.00 0.52 H new ATOM 0 HA ALA A 24 1.222 -5.023 0.167 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.016 -6.875 1.253 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.120 -6.057 2.384 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.630 -5.739 2.461 1.00 0.84 H new ATOM 259 N ARG A 25 -1.112 -5.678 -0.905 1.00 0.55 N ATOM 260 CA ARG A 25 -2.346 -5.742 -1.680 1.00 0.43 C ATOM 261 C ARG A 25 -2.995 -7.091 -1.514 1.00 0.53 C ATOM 262 O ARG A 25 -2.324 -8.119 -1.413 1.00 0.70 O ATOM 263 CB ARG A 25 -2.164 -5.546 -3.173 1.00 0.47 C ATOM 264 CG ARG A 25 -1.290 -4.395 -3.610 1.00 1.25 C ATOM 265 CD ARG A 25 -1.186 -4.380 -5.126 1.00 1.32 C ATOM 266 NE ARG A 25 -0.788 -3.076 -5.656 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.323 -2.888 -6.896 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.143 -3.922 -7.709 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.032 -1.664 -7.320 1.00 2.82 N ATOM 0 H ARG A 25 -0.463 -6.445 -1.082 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.952 -4.924 -1.292 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.748 -6.464 -3.587 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -3.149 -5.413 -3.620 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.708 -3.453 -3.255 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.298 -4.490 -3.168 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -0.463 -5.132 -5.443 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -2.148 -4.662 -5.554 1.00 1.32 H new ATOM 0 HE ARG A 25 -0.870 -2.263 -5.045 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -0.360 -4.866 -7.389 1.00 2.05 H new ATOM 0 HH12 ARG A 25 0.212 -3.772 -8.654 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -0.163 -0.865 -6.700 1.00 2.82 H new ATOM 0 HH22 ARG A 25 0.322 -1.523 -8.266 1.00 2.82 H new ATOM 283 N ASP A 26 -4.302 -7.069 -1.468 1.00 0.53 N ATOM 284 CA ASP A 26 -5.082 -8.288 -1.552 1.00 0.71 C ATOM 285 C ASP A 26 -5.079 -8.744 -3.010 1.00 0.69 C ATOM 286 O ASP A 26 -4.817 -7.929 -3.896 1.00 0.61 O ATOM 287 CB ASP A 26 -6.512 -8.055 -1.048 1.00 0.85 C ATOM 288 CG ASP A 26 -6.769 -8.723 0.292 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.439 -8.129 1.335 1.00 2.02 O ATOM 290 OD2 ASP A 26 -7.306 -9.852 0.306 1.00 1.52 O ATOM 0 H ASP A 26 -4.856 -6.218 -1.372 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.645 -9.061 -0.920 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.693 -6.984 -0.958 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -7.220 -8.437 -1.783 1.00 0.85 H new ATOM 295 N PRO A 27 -5.368 -10.037 -3.275 1.00 0.85 N ATOM 296 CA PRO A 27 -5.152 -10.692 -4.588 1.00 0.94 C ATOM 297 C PRO A 27 -5.678 -9.927 -5.807 1.00 0.88 C ATOM 298 O PRO A 27 -5.294 -10.228 -6.937 1.00 0.96 O ATOM 299 CB PRO A 27 -5.904 -12.028 -4.455 1.00 1.17 C ATOM 300 CG PRO A 27 -6.696 -11.924 -3.198 1.00 1.32 C ATOM 301 CD PRO A 27 -5.929 -10.991 -2.314 1.00 1.03 C ATOM 0 HA PRO A 27 -4.082 -10.772 -4.781 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -6.554 -12.198 -5.314 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -5.208 -12.866 -4.411 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -7.697 -11.542 -3.396 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -6.815 -12.900 -2.728 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.573 -10.501 -1.584 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -5.150 -11.509 -1.754 1.00 1.03 H new ATOM 309 N GLU A 28 -6.535 -8.942 -5.591 1.00 0.80 N ATOM 310 CA GLU A 28 -7.153 -8.217 -6.684 1.00 0.83 C ATOM 311 C GLU A 28 -6.264 -7.082 -7.191 1.00 0.68 C ATOM 312 O GLU A 28 -6.540 -6.492 -8.234 1.00 0.75 O ATOM 313 CB GLU A 28 -8.494 -7.669 -6.229 1.00 0.95 C ATOM 314 CG GLU A 28 -8.447 -7.052 -4.844 1.00 0.92 C ATOM 315 CD GLU A 28 -9.763 -6.415 -4.460 1.00 1.13 C ATOM 316 OE1 GLU A 28 -10.394 -5.779 -5.328 1.00 1.32 O ATOM 317 OE2 GLU A 28 -10.174 -6.550 -3.291 1.00 1.39 O ATOM 0 H GLU A 28 -6.818 -8.627 -4.663 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.296 -8.910 -7.513 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.834 -6.919 -6.943 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -9.230 -8.473 -6.237 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -8.190 -7.820 -4.114 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.657 -6.301 -4.809 1.00 0.92 H new ATOM 324 N GLY A 29 -5.199 -6.777 -6.462 1.00 0.56 N ATOM 325 CA GLY A 29 -4.299 -5.728 -6.889 1.00 0.58 C ATOM 326 C GLY A 29 -4.558 -4.415 -6.181 1.00 0.52 C ATOM 327 O GLY A 29 -4.020 -3.377 -6.567 1.00 0.67 O ATOM 0 H GLY A 29 -4.944 -7.235 -5.587 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.271 -6.039 -6.705 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.400 -5.583 -7.965 1.00 0.58 H new ATOM 331 N LYS A 30 -5.385 -4.453 -5.143 1.00 0.43 N ATOM 332 CA LYS A 30 -5.673 -3.251 -4.373 1.00 0.50 C ATOM 333 C LYS A 30 -4.780 -3.187 -3.165 1.00 0.41 C ATOM 334 O LYS A 30 -4.796 -4.068 -2.306 1.00 0.38 O ATOM 335 CB LYS A 30 -7.138 -3.165 -3.932 1.00 0.66 C ATOM 336 CG LYS A 30 -8.083 -2.568 -4.964 1.00 1.36 C ATOM 337 CD LYS A 30 -8.448 -3.562 -6.046 1.00 1.78 C ATOM 338 CE LYS A 30 -9.667 -3.100 -6.827 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.277 -4.211 -7.597 1.00 3.08 N ATOM 0 H LYS A 30 -5.863 -5.294 -4.818 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.481 -2.402 -5.030 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.486 -4.167 -3.679 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.194 -2.569 -3.021 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -8.990 -2.224 -4.468 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -7.617 -1.694 -5.418 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -7.605 -3.691 -6.725 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -8.647 -4.535 -5.597 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -10.404 -2.686 -6.140 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.381 -2.299 -7.508 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -11.179 -3.895 -8.007 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.632 -4.500 -8.360 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.449 -5.018 -6.964 1.00 3.08 H new ATOM 353 N ILE A 31 -4.009 -2.130 -3.125 1.00 0.47 N ATOM 354 CA ILE A 31 -3.014 -1.938 -2.107 1.00 0.42 C ATOM 355 C ILE A 31 -3.630 -1.234 -0.908 1.00 0.44 C ATOM 356 O ILE A 31 -4.597 -0.491 -1.042 1.00 0.58 O ATOM 357 CB ILE A 31 -1.832 -1.145 -2.701 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.586 -1.237 -1.807 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.218 0.304 -2.967 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.552 -0.245 -0.677 1.00 0.49 C ATOM 0 H ILE A 31 -4.057 -1.372 -3.806 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.636 -2.899 -1.759 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.580 -1.601 -3.658 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.526 -2.243 -1.392 1.00 0.51 H new ATOM 0 HG13 ILE A 31 0.300 -1.094 -2.425 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -1.364 0.837 -3.385 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.047 0.336 -3.674 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -2.519 0.778 -2.033 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.362 -0.383 -0.099 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -0.577 0.767 -1.081 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.416 -0.400 -0.031 1.00 0.49 H new ATOM 372 N TYR A 32 -3.078 -1.489 0.258 1.00 0.38 N ATOM 373 CA TYR A 32 -3.591 -0.938 1.487 1.00 0.45 C ATOM 374 C TYR A 32 -2.434 -0.803 2.447 1.00 0.39 C ATOM 375 O TYR A 32 -1.391 -1.440 2.263 1.00 0.41 O ATOM 376 CB TYR A 32 -4.713 -1.809 2.082 1.00 0.57 C ATOM 377 CG TYR A 32 -4.301 -3.214 2.483 1.00 1.23 C ATOM 378 CD1 TYR A 32 -4.305 -4.251 1.555 1.00 1.26 C ATOM 379 CD2 TYR A 32 -3.890 -3.501 3.781 1.00 2.19 C ATOM 380 CE1 TYR A 32 -3.913 -5.528 1.908 1.00 2.20 C ATOM 381 CE2 TYR A 32 -3.501 -4.776 4.141 1.00 3.16 C ATOM 382 CZ TYR A 32 -3.579 -5.796 3.232 1.00 3.15 C ATOM 383 OH TYR A 32 -3.119 -7.056 3.554 1.00 4.14 O ATOM 0 H TYR A 32 -2.259 -2.086 0.378 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.038 0.037 1.294 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -5.117 -1.303 2.959 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -5.521 -1.879 1.354 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -4.620 -4.054 0.541 1.00 1.26 H new ATOM 0 HD2 TYR A 32 -3.875 -2.713 4.519 1.00 2.19 H new ATOM 0 HE1 TYR A 32 -3.866 -6.310 1.164 1.00 2.20 H new ATOM 0 HE2 TYR A 32 -3.136 -4.968 5.139 1.00 3.16 H new ATOM 0 HH TYR A 32 -2.924 -7.098 4.513 1.00 4.14 H new ATOM 393 N TYR A 33 -2.599 0.006 3.460 1.00 0.39 N ATOM 394 CA TYR A 33 -1.516 0.306 4.335 1.00 0.35 C ATOM 395 C TYR A 33 -1.853 -0.232 5.702 1.00 0.35 C ATOM 396 O TYR A 33 -3.013 -0.311 6.090 1.00 0.52 O ATOM 397 CB TYR A 33 -1.304 1.818 4.409 1.00 0.46 C ATOM 398 CG TYR A 33 0.134 2.291 4.471 1.00 1.36 C ATOM 399 CD1 TYR A 33 0.990 1.826 5.461 1.00 2.20 C ATOM 400 CD2 TYR A 33 0.647 3.172 3.530 1.00 1.95 C ATOM 401 CE1 TYR A 33 2.310 2.231 5.517 1.00 3.32 C ATOM 402 CE2 TYR A 33 1.965 3.581 3.579 1.00 3.01 C ATOM 403 CZ TYR A 33 2.758 3.212 4.594 1.00 3.65 C ATOM 404 OH TYR A 33 4.106 3.517 4.623 1.00 4.80 O ATOM 0 H TYR A 33 -3.479 0.466 3.693 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.599 -0.152 3.965 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.777 2.273 3.539 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.826 2.194 5.289 1.00 0.46 H new ATOM 0 HD1 TYR A 33 0.617 1.134 6.202 1.00 2.20 H new ATOM 0 HD2 TYR A 33 0.005 3.544 2.746 1.00 1.95 H new ATOM 0 HE1 TYR A 33 2.986 1.810 6.247 1.00 3.32 H new ATOM 0 HE2 TYR A 33 2.361 4.205 2.791 1.00 3.01 H new ATOM 0 HH TYR A 33 4.252 4.394 4.212 1.00 4.80 H new ATOM 414 N TYR A 34 -0.839 -0.576 6.410 1.00 0.31 N ATOM 415 CA TYR A 34 -0.961 -1.086 7.761 1.00 0.39 C ATOM 416 C TYR A 34 0.067 -0.375 8.624 1.00 0.28 C ATOM 417 O TYR A 34 1.168 -0.124 8.162 1.00 0.42 O ATOM 418 CB TYR A 34 -0.694 -2.598 7.755 1.00 0.68 C ATOM 419 CG TYR A 34 -1.761 -3.444 8.412 1.00 0.95 C ATOM 420 CD1 TYR A 34 -1.814 -3.573 9.793 1.00 1.52 C ATOM 421 CD2 TYR A 34 -2.726 -4.094 7.655 1.00 1.05 C ATOM 422 CE1 TYR A 34 -2.793 -4.334 10.400 1.00 1.98 C ATOM 423 CE2 TYR A 34 -3.707 -4.855 8.256 1.00 1.42 C ATOM 424 CZ TYR A 34 -3.703 -5.028 9.609 1.00 1.86 C ATOM 425 OH TYR A 34 -4.717 -5.733 10.224 1.00 2.36 O ATOM 0 H TYR A 34 0.123 -0.517 6.077 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.962 -0.910 8.155 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -0.578 -2.926 6.722 1.00 0.68 H new ATOM 0 HB3 TYR A 34 0.255 -2.785 8.257 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -1.078 -3.070 10.402 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -2.708 -4.003 6.579 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -2.852 -4.390 11.477 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -4.478 -5.314 7.655 1.00 1.42 H new ATOM 0 HH TYR A 34 -5.274 -6.165 9.544 1.00 2.36 H new ATOM 435 N HIS A 35 -0.276 -0.005 9.846 1.00 0.29 N ATOM 436 CA HIS A 35 0.721 0.591 10.726 1.00 0.36 C ATOM 437 C HIS A 35 0.822 -0.156 12.057 1.00 0.37 C ATOM 438 O HIS A 35 -0.176 -0.393 12.738 1.00 0.38 O ATOM 439 CB HIS A 35 0.442 2.075 10.954 1.00 0.56 C ATOM 440 CG HIS A 35 0.872 2.962 9.825 1.00 0.85 C ATOM 441 ND1 HIS A 35 0.093 3.977 9.318 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.028 3.000 9.128 1.00 1.51 C ATOM 443 CE1 HIS A 35 0.754 4.600 8.362 1.00 1.86 C ATOM 444 NE2 HIS A 35 1.938 4.029 8.226 1.00 1.93 N ATOM 0 H HIS A 35 -1.209 -0.102 10.246 1.00 0.29 H new ATOM 0 HA HIS A 35 1.685 0.501 10.226 1.00 0.36 H new ATOM 0 HB2 HIS A 35 -0.627 2.211 11.121 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.950 2.393 11.865 1.00 0.56 H new ATOM 0 HD2 HIS A 35 2.872 2.339 9.258 1.00 1.51 H new ATOM 0 HE1 HIS A 35 0.389 5.437 7.786 1.00 1.86 H new ATOM 0 HE2 HIS A 35 2.662 4.306 7.563 1.00 1.93 H new ATOM 453 N VAL A 36 2.060 -0.498 12.404 1.00 0.45 N ATOM 454 CA VAL A 36 2.393 -1.380 13.543 1.00 0.57 C ATOM 455 C VAL A 36 1.784 -0.965 14.875 1.00 0.68 C ATOM 456 O VAL A 36 1.414 -1.814 15.681 1.00 0.77 O ATOM 457 CB VAL A 36 3.917 -1.455 13.738 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.303 -2.650 14.593 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.615 -1.489 12.402 1.00 0.66 C ATOM 0 H VAL A 36 2.882 -0.169 11.898 1.00 0.45 H new ATOM 0 HA VAL A 36 1.963 -2.344 13.271 1.00 0.57 H new ATOM 0 HB VAL A 36 4.240 -0.559 14.268 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.386 -2.677 14.713 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.831 -2.565 15.572 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.969 -3.567 14.108 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.693 -1.542 12.556 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.285 -2.364 11.841 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.372 -0.586 11.842 1.00 0.66 H new ATOM 469 N ILE A 37 1.651 0.325 15.077 1.00 0.71 N ATOM 470 CA ILE A 37 1.364 0.868 16.420 1.00 0.86 C ATOM 471 C ILE A 37 0.134 0.246 17.080 1.00 0.81 C ATOM 472 O ILE A 37 0.198 -0.239 18.209 1.00 0.96 O ATOM 473 CB ILE A 37 1.157 2.405 16.417 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.184 2.879 15.314 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.495 3.121 16.305 1.00 1.15 C ATOM 476 CD1 ILE A 37 0.837 3.128 13.974 1.00 1.13 C ATOM 0 H ILE A 37 1.733 1.030 14.344 1.00 0.71 H new ATOM 0 HA ILE A 37 2.254 0.609 16.994 1.00 0.86 H new ATOM 0 HB ILE A 37 0.693 2.664 17.369 1.00 0.95 H new ATOM 0 HG12 ILE A 37 -0.599 2.131 15.190 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.302 3.797 15.644 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.332 4.199 16.304 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.125 2.850 17.152 1.00 1.15 H new ATOM 0 HG23 ILE A 37 2.988 2.828 15.378 1.00 1.15 H new ATOM 0 HD11 ILE A 37 0.084 3.457 13.258 1.00 1.13 H new ATOM 0 HD12 ILE A 37 1.600 3.899 14.079 1.00 1.13 H new ATOM 0 HD13 ILE A 37 1.299 2.207 13.617 1.00 1.13 H new ATOM 488 N THR A 38 -0.967 0.263 16.376 1.00 0.66 N ATOM 489 CA THR A 38 -2.200 -0.317 16.854 1.00 0.68 C ATOM 490 C THR A 38 -2.533 -1.489 15.955 1.00 0.66 C ATOM 491 O THR A 38 -3.528 -2.193 16.141 1.00 0.76 O ATOM 492 CB THR A 38 -3.343 0.719 16.843 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.870 1.956 17.393 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.535 0.234 17.654 1.00 1.09 C ATOM 0 H THR A 38 -1.037 0.682 15.449 1.00 0.66 H new ATOM 0 HA THR A 38 -2.082 -0.648 17.886 1.00 0.68 H new ATOM 0 HB THR A 38 -3.664 0.862 15.811 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.595 2.616 17.385 1.00 1.11 H new ATOM 0 HG21 THR A 38 -5.324 0.986 17.627 1.00 1.09 H new ATOM 0 HG22 THR A 38 -4.908 -0.699 17.230 1.00 1.09 H new ATOM 0 HG23 THR A 38 -4.229 0.067 18.687 1.00 1.09 H new ATOM 502 N ARG A 39 -1.645 -1.680 14.977 1.00 0.61 N ATOM 503 CA ARG A 39 -1.869 -2.597 13.880 1.00 0.71 C ATOM 504 C ARG A 39 -3.093 -2.139 13.111 1.00 0.71 C ATOM 505 O ARG A 39 -3.962 -2.915 12.720 1.00 0.92 O ATOM 506 CB ARG A 39 -1.970 -4.014 14.408 1.00 0.96 C ATOM 507 CG ARG A 39 -0.783 -4.332 15.297 1.00 1.07 C ATOM 508 CD ARG A 39 -0.837 -5.752 15.827 1.00 1.47 C ATOM 509 NE ARG A 39 -0.713 -6.726 14.741 1.00 2.18 N ATOM 510 CZ ARG A 39 -1.451 -7.826 14.637 1.00 2.79 C ATOM 511 NH1 ARG A 39 -2.285 -8.168 15.610 1.00 2.77 N ATOM 512 NH2 ARG A 39 -1.328 -8.601 13.569 1.00 3.79 N ATOM 0 H ARG A 39 -0.748 -1.196 14.932 1.00 0.61 H new ATOM 0 HA ARG A 39 -1.032 -2.598 13.182 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.896 -4.134 14.970 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.008 -4.717 13.576 1.00 0.96 H new ATOM 0 HG2 ARG A 39 0.140 -4.189 14.735 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.758 -3.633 16.133 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -0.035 -5.904 16.549 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -1.777 -5.910 16.356 1.00 1.47 H new ATOM 0 HE ARG A 39 -0.016 -6.549 14.018 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -2.362 -7.585 16.444 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -2.849 -9.014 15.525 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -0.669 -8.352 12.831 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -1.892 -9.446 13.485 1.00 3.79 H new ATOM 526 N GLN A 40 -3.124 -0.828 12.938 1.00 0.58 N ATOM 527 CA GLN A 40 -4.192 -0.134 12.274 1.00 0.73 C ATOM 528 C GLN A 40 -4.080 -0.221 10.782 1.00 0.81 C ATOM 529 O GLN A 40 -3.001 -0.421 10.223 1.00 0.69 O ATOM 530 CB GLN A 40 -4.239 1.324 12.698 1.00 0.75 C ATOM 531 CG GLN A 40 -2.889 1.983 12.732 1.00 0.66 C ATOM 532 CD GLN A 40 -2.707 2.936 11.578 1.00 0.83 C ATOM 533 OE1 GLN A 40 -3.454 2.689 10.528 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -1.946 3.899 11.648 1.00 0.92 N flip ATOM 0 H GLN A 40 -2.383 -0.209 13.268 1.00 0.58 H new ATOM 0 HA GLN A 40 -5.118 -0.626 12.573 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.885 1.873 12.013 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.693 1.392 13.687 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.770 2.522 13.672 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -2.111 1.221 12.701 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -1.386 4.047 12.488 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -1.875 4.550 10.866 1.00 0.92 H new ATOM 543 N THR A 41 -5.213 -0.048 10.158 1.00 1.04 N ATOM 544 CA THR A 41 -5.320 -0.158 8.723 1.00 1.19 C ATOM 545 C THR A 41 -6.194 0.943 8.134 1.00 1.50 C ATOM 546 O THR A 41 -7.160 1.380 8.752 1.00 1.70 O ATOM 547 CB THR A 41 -5.918 -1.508 8.329 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.524 -2.510 9.273 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.436 -1.885 6.949 1.00 1.56 C ATOM 0 H THR A 41 -6.091 0.174 10.628 1.00 1.04 H new ATOM 0 HA THR A 41 -4.310 -0.062 8.326 1.00 1.19 H new ATOM 0 HB THR A 41 -7.006 -1.435 8.326 1.00 1.56 H new ATOM 0 HG1 THR A 41 -4.938 -3.161 8.834 1.00 1.60 H new ATOM 0 HG21 THR A 41 -5.861 -2.848 6.666 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.750 -1.125 6.234 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.348 -1.955 6.950 1.00 1.56 H new ATOM 557 N GLN A 42 -5.836 1.390 6.940 1.00 1.61 N ATOM 558 CA GLN A 42 -6.644 2.329 6.192 1.00 2.03 C ATOM 559 C GLN A 42 -7.200 1.612 4.974 1.00 2.31 C ATOM 560 O GLN A 42 -6.729 0.532 4.616 1.00 2.17 O ATOM 561 CB GLN A 42 -5.814 3.529 5.698 1.00 1.99 C ATOM 562 CG GLN A 42 -4.878 4.171 6.718 1.00 1.87 C ATOM 563 CD GLN A 42 -3.703 3.283 7.070 1.00 1.29 C ATOM 564 OE1 GLN A 42 -3.426 2.323 6.210 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -3.077 3.436 8.108 1.00 0.99 N flip ATOM 0 H GLN A 42 -4.977 1.110 6.466 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.434 2.698 6.846 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -5.219 3.205 4.844 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -6.501 4.294 5.336 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -4.508 5.117 6.321 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -5.438 4.403 7.624 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -3.325 4.192 8.746 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.307 2.807 8.336 1.00 0.99 H new ATOM 574 N TRP A 43 -8.182 2.216 4.336 1.00 2.83 N ATOM 575 CA TRP A 43 -8.699 1.711 3.074 1.00 3.22 C ATOM 576 C TRP A 43 -8.069 2.499 1.948 1.00 3.14 C ATOM 577 O TRP A 43 -8.212 2.181 0.767 1.00 3.36 O ATOM 578 CB TRP A 43 -10.208 1.853 3.035 1.00 3.86 C ATOM 579 CG TRP A 43 -10.896 0.580 2.656 1.00 4.23 C ATOM 580 CD1 TRP A 43 -11.738 0.388 1.602 1.00 4.68 C ATOM 581 CD2 TRP A 43 -10.777 -0.687 3.315 1.00 4.55 C ATOM 582 NE1 TRP A 43 -12.163 -0.917 1.573 1.00 5.03 N ATOM 583 CE2 TRP A 43 -11.585 -1.599 2.612 1.00 4.98 C ATOM 584 CE3 TRP A 43 -10.069 -1.138 4.434 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -11.702 -2.935 2.989 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -10.185 -2.462 4.806 1.00 5.64 C ATOM 587 CH2 TRP A 43 -10.998 -3.348 4.087 1.00 5.89 C ATOM 0 H TRP A 43 -8.642 3.062 4.671 1.00 2.83 H new ATOM 0 HA TRP A 43 -8.454 0.654 2.967 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.564 2.177 4.013 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -10.478 2.633 2.323 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -12.028 1.150 0.894 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.806 -1.315 0.888 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -9.443 -0.462 4.997 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -12.326 -3.620 2.434 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -9.640 -2.821 5.666 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -11.070 -4.377 4.406 1.00 5.89 H new ATOM 598 N ASP A 44 -7.405 3.559 2.365 1.00 2.95 N ATOM 599 CA ASP A 44 -6.607 4.402 1.483 1.00 3.01 C ATOM 600 C ASP A 44 -5.510 3.578 0.805 1.00 2.38 C ATOM 601 O ASP A 44 -4.616 3.059 1.478 1.00 1.93 O ATOM 602 CB ASP A 44 -5.986 5.549 2.292 1.00 3.23 C ATOM 603 CG ASP A 44 -5.171 6.504 1.443 1.00 3.54 C ATOM 604 OD1 ASP A 44 -5.773 7.359 0.762 1.00 3.97 O ATOM 605 OD2 ASP A 44 -3.929 6.417 1.471 1.00 3.59 O ATOM 0 H ASP A 44 -7.402 3.867 3.337 1.00 2.95 H new ATOM 0 HA ASP A 44 -7.252 4.817 0.709 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -6.780 6.104 2.792 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -5.349 5.132 3.072 1.00 3.23 H new ATOM 610 N PRO A 45 -5.589 3.427 -0.528 1.00 2.70 N ATOM 611 CA PRO A 45 -4.660 2.625 -1.312 1.00 2.44 C ATOM 612 C PRO A 45 -3.527 3.450 -1.935 1.00 1.68 C ATOM 613 O PRO A 45 -3.711 4.071 -2.982 1.00 2.18 O ATOM 614 CB PRO A 45 -5.568 2.059 -2.411 1.00 3.51 C ATOM 615 CG PRO A 45 -6.768 2.966 -2.477 1.00 4.20 C ATOM 616 CD PRO A 45 -6.615 4.005 -1.392 1.00 3.68 C ATOM 0 HA PRO A 45 -4.150 1.877 -0.705 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -5.048 2.032 -3.369 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.866 1.036 -2.181 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -6.835 3.441 -3.456 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.687 2.397 -2.335 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -6.306 4.969 -1.797 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -7.549 4.169 -0.855 1.00 3.68 H new ATOM 624 N PRO A 46 -2.339 3.463 -1.303 1.00 1.32 N ATOM 625 CA PRO A 46 -1.199 4.239 -1.780 1.00 1.46 C ATOM 626 C PRO A 46 -0.427 3.576 -2.922 1.00 1.11 C ATOM 627 O PRO A 46 -0.665 3.866 -4.097 1.00 1.33 O ATOM 628 CB PRO A 46 -0.287 4.362 -0.550 1.00 2.51 C ATOM 629 CG PRO A 46 -1.020 3.694 0.572 1.00 2.77 C ATOM 630 CD PRO A 46 -2.021 2.768 -0.058 1.00 2.16 C ATOM 0 HA PRO A 46 -1.540 5.190 -2.189 1.00 1.46 H new ATOM 0 HB2 PRO A 46 0.676 3.883 -0.728 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -0.084 5.407 -0.317 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -0.330 3.142 1.211 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -1.518 4.431 1.202 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.603 1.778 -0.239 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -2.902 2.632 0.569 1.00 2.16 H new ATOM 638 N THR A 47 0.472 2.655 -2.575 1.00 0.89 N ATOM 639 CA THR A 47 1.484 2.181 -3.483 1.00 1.13 C ATOM 640 C THR A 47 2.067 0.902 -2.928 1.00 1.14 C ATOM 641 O THR A 47 2.469 0.827 -1.772 1.00 1.87 O ATOM 642 CB THR A 47 2.603 3.242 -3.666 1.00 1.77 C ATOM 643 OG1 THR A 47 2.043 4.527 -3.964 1.00 2.46 O ATOM 644 CG2 THR A 47 3.545 2.857 -4.782 1.00 2.43 C ATOM 0 H THR A 47 0.508 2.224 -1.651 1.00 0.89 H new ATOM 0 HA THR A 47 1.036 1.997 -4.460 1.00 1.13 H new ATOM 0 HB THR A 47 3.155 3.289 -2.727 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.765 5.181 -4.074 1.00 2.46 H new ATOM 0 HG21 THR A 47 4.317 3.619 -4.886 1.00 2.43 H new ATOM 0 HG22 THR A 47 4.010 1.899 -4.551 1.00 2.43 H new ATOM 0 HG23 THR A 47 2.989 2.775 -5.716 1.00 2.43 H new ATOM 652 N TRP A 48 2.036 -0.107 -3.765 1.00 1.17 N ATOM 653 CA TRP A 48 2.560 -1.424 -3.456 1.00 1.56 C ATOM 654 C TRP A 48 4.028 -1.349 -3.084 1.00 1.48 C ATOM 655 O TRP A 48 4.543 -2.138 -2.297 1.00 2.04 O ATOM 656 CB TRP A 48 2.349 -2.264 -4.696 1.00 2.04 C ATOM 657 CG TRP A 48 2.979 -3.630 -4.674 1.00 2.58 C ATOM 658 CD1 TRP A 48 3.698 -4.202 -5.684 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.959 -4.590 -3.607 1.00 3.21 C ATOM 660 NE1 TRP A 48 4.124 -5.454 -5.314 1.00 3.46 N ATOM 661 CE2 TRP A 48 3.690 -5.714 -4.042 1.00 3.56 C ATOM 662 CE3 TRP A 48 2.400 -4.609 -2.325 1.00 3.92 C ATOM 663 CZ2 TRP A 48 3.875 -6.838 -3.244 1.00 4.28 C ATOM 664 CZ3 TRP A 48 2.587 -5.727 -1.534 1.00 4.82 C ATOM 665 CH2 TRP A 48 3.318 -6.826 -1.994 1.00 4.88 C ATOM 0 H TRP A 48 1.638 -0.038 -4.702 1.00 1.17 H new ATOM 0 HA TRP A 48 2.051 -1.862 -2.598 1.00 1.56 H new ATOM 0 HB2 TRP A 48 1.277 -2.381 -4.855 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.741 -1.717 -5.554 1.00 2.04 H new ATOM 0 HD1 TRP A 48 3.902 -3.737 -6.637 1.00 3.01 H new ATOM 0 HE1 TRP A 48 4.675 -6.088 -5.893 1.00 3.46 H new ATOM 0 HE3 TRP A 48 1.833 -3.766 -1.960 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 4.438 -7.689 -3.598 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 2.160 -5.752 -0.542 1.00 4.82 H new ATOM 0 HH2 TRP A 48 3.446 -7.683 -1.350 1.00 4.88 H new ATOM 676 N GLU A 49 4.655 -0.351 -3.636 1.00 1.05 N ATOM 677 CA GLU A 49 6.051 -0.107 -3.466 1.00 1.17 C ATOM 678 C GLU A 49 6.203 1.158 -2.639 1.00 1.71 C ATOM 679 O GLU A 49 6.155 2.262 -3.174 1.00 2.32 O ATOM 680 CB GLU A 49 6.686 0.080 -4.842 1.00 1.18 C ATOM 681 CG GLU A 49 6.266 -0.975 -5.867 1.00 1.62 C ATOM 682 CD GLU A 49 6.957 -2.325 -5.720 1.00 2.47 C ATOM 683 OE1 GLU A 49 6.951 -2.904 -4.614 1.00 3.23 O ATOM 684 OE2 GLU A 49 7.479 -2.832 -6.744 1.00 2.83 O ATOM 0 H GLU A 49 4.192 0.334 -4.234 1.00 1.05 H new ATOM 0 HA GLU A 49 6.541 -0.939 -2.961 1.00 1.17 H new ATOM 0 HB2 GLU A 49 6.422 1.067 -5.222 1.00 1.18 H new ATOM 0 HB3 GLU A 49 7.771 0.059 -4.737 1.00 1.18 H new ATOM 0 HG2 GLU A 49 5.189 -1.125 -5.792 1.00 1.62 H new ATOM 0 HG3 GLU A 49 6.465 -0.589 -6.867 1.00 1.62 H new ATOM 691 N SER A 50 6.343 1.008 -1.343 1.00 2.14 N ATOM 692 CA SER A 50 6.409 2.152 -0.457 1.00 3.01 C ATOM 693 C SER A 50 7.682 2.140 0.379 1.00 3.65 C ATOM 694 O SER A 50 7.900 1.253 1.203 1.00 4.13 O ATOM 695 CB SER A 50 5.179 2.199 0.450 1.00 3.48 C ATOM 696 OG SER A 50 4.001 2.420 -0.307 1.00 4.11 O ATOM 0 H SER A 50 6.414 0.104 -0.875 1.00 2.14 H new ATOM 0 HA SER A 50 6.426 3.048 -1.077 1.00 3.01 H new ATOM 0 HB2 SER A 50 5.092 1.262 1.001 1.00 3.48 H new ATOM 0 HB3 SER A 50 5.296 2.993 1.188 1.00 3.48 H new ATOM 0 HG SER A 50 3.725 1.582 -0.734 1.00 4.11 H new ATOM 702 N PRO A 51 8.545 3.136 0.159 1.00 3.94 N ATOM 703 CA PRO A 51 9.746 3.371 0.972 1.00 4.78 C ATOM 704 C PRO A 51 9.424 4.099 2.272 1.00 5.19 C ATOM 705 O PRO A 51 10.268 4.778 2.857 1.00 5.88 O ATOM 706 CB PRO A 51 10.562 4.279 0.076 1.00 5.00 C ATOM 707 CG PRO A 51 9.517 5.084 -0.597 1.00 4.53 C ATOM 708 CD PRO A 51 8.433 4.124 -0.929 1.00 3.73 C ATOM 0 HA PRO A 51 10.240 2.445 1.267 1.00 4.78 H new ATOM 0 HB2 PRO A 51 11.250 4.902 0.647 1.00 5.00 H new ATOM 0 HB3 PRO A 51 11.162 3.714 -0.637 1.00 5.00 H new ATOM 0 HG2 PRO A 51 9.153 5.878 0.054 1.00 4.53 H new ATOM 0 HG3 PRO A 51 9.907 5.562 -1.495 1.00 4.53 H new ATOM 0 HD2 PRO A 51 7.455 4.604 -0.943 1.00 3.73 H new ATOM 0 HD3 PRO A 51 8.579 3.669 -1.909 1.00 3.73 H new ATOM 716 N GLY A 52 8.191 3.961 2.693 1.00 4.95 N ATOM 717 CA GLY A 52 7.694 4.699 3.820 1.00 5.37 C ATOM 718 C GLY A 52 6.967 5.944 3.368 1.00 5.28 C ATOM 719 O GLY A 52 5.744 6.043 3.509 1.00 5.09 O ATOM 0 H GLY A 52 7.509 3.336 2.264 1.00 4.95 H new ATOM 0 HA2 GLY A 52 7.021 4.071 4.403 1.00 5.37 H new ATOM 0 HA3 GLY A 52 8.521 4.973 4.474 1.00 5.37 H new ATOM 723 N ASP A 53 7.721 6.882 2.796 1.00 5.61 N ATOM 724 CA ASP A 53 7.153 8.097 2.225 1.00 5.76 C ATOM 725 C ASP A 53 8.264 8.909 1.587 1.00 6.24 C ATOM 726 O ASP A 53 8.925 9.719 2.245 1.00 6.94 O ATOM 727 CB ASP A 53 6.424 8.932 3.284 1.00 6.35 C ATOM 728 CG ASP A 53 5.790 10.182 2.703 1.00 6.81 C ATOM 729 OD1 ASP A 53 5.486 10.201 1.490 1.00 7.03 O ATOM 730 OD2 ASP A 53 5.575 11.154 3.462 1.00 7.17 O ATOM 0 H ASP A 53 8.736 6.820 2.717 1.00 5.61 H new ATOM 0 HA ASP A 53 6.417 7.816 1.472 1.00 5.76 H new ATOM 0 HB2 ASP A 53 5.653 8.323 3.755 1.00 6.35 H new ATOM 0 HB3 ASP A 53 7.128 9.216 4.066 1.00 6.35 H new ATOM 735 N ASP A 54 8.481 8.672 0.311 1.00 5.95 N ATOM 736 CA ASP A 54 9.627 9.237 -0.381 1.00 6.46 C ATOM 737 C ASP A 54 9.247 9.590 -1.819 1.00 6.21 C ATOM 738 O ASP A 54 8.452 10.502 -2.046 1.00 6.10 O ATOM 739 CB ASP A 54 10.773 8.229 -0.323 1.00 6.67 C ATOM 740 CG ASP A 54 12.086 8.760 -0.868 1.00 7.46 C ATOM 741 OD1 ASP A 54 12.794 9.466 -0.119 1.00 8.20 O ATOM 742 OD2 ASP A 54 12.405 8.496 -2.044 1.00 7.43 O ATOM 0 H ASP A 54 7.879 8.091 -0.272 1.00 5.95 H new ATOM 0 HA ASP A 54 9.951 10.160 0.100 1.00 6.46 H new ATOM 0 HB2 ASP A 54 10.919 7.919 0.712 1.00 6.67 H new ATOM 0 HB3 ASP A 54 10.490 7.339 -0.886 1.00 6.67 H new ATOM 747 N ALA A 55 9.801 8.866 -2.787 1.00 6.36 N ATOM 748 CA ALA A 55 9.358 8.977 -4.170 1.00 6.29 C ATOM 749 C ALA A 55 8.010 8.286 -4.320 1.00 5.69 C ATOM 750 O ALA A 55 7.257 8.537 -5.260 1.00 5.98 O ATOM 751 CB ALA A 55 10.393 8.372 -5.105 1.00 6.98 C ATOM 0 H ALA A 55 10.557 8.197 -2.638 1.00 6.36 H new ATOM 0 HA ALA A 55 9.246 10.028 -4.437 1.00 6.29 H new ATOM 0 HB1 ALA A 55 10.049 8.462 -6.135 1.00 6.98 H new ATOM 0 HB2 ALA A 55 11.339 8.901 -4.991 1.00 6.98 H new ATOM 0 HB3 ALA A 55 10.534 7.319 -4.860 1.00 6.98 H new ATOM 757 N SER A 56 7.742 7.401 -3.375 1.00 5.11 N ATOM 758 CA SER A 56 6.456 6.753 -3.224 1.00 4.68 C ATOM 759 C SER A 56 5.915 7.057 -1.830 1.00 5.01 C ATOM 760 O SER A 56 6.607 6.726 -0.847 1.00 5.17 O ATOM 761 CB SER A 56 6.609 5.242 -3.442 1.00 4.03 C ATOM 762 OG SER A 56 6.898 4.963 -4.801 1.00 4.47 O ATOM 763 OXT SER A 56 4.830 7.672 -1.726 1.00 5.51 O ATOM 0 H SER A 56 8.428 7.109 -2.679 1.00 5.11 H new ATOM 0 HA SER A 56 5.752 7.129 -3.966 1.00 4.68 H new ATOM 0 HB2 SER A 56 7.407 4.856 -2.808 1.00 4.03 H new ATOM 0 HB3 SER A 56 5.692 4.731 -3.147 1.00 4.03 H new ATOM 0 HG SER A 56 7.798 5.284 -5.017 1.00 4.47 H new TER 769 SER A 56