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 40 GLN :FLIP amide:sc= -8.03! C(o=-21!,f=-15!) USER MOD Set 1.2: A 42 GLN :FLIP amide:sc= -7.24! C(o=-21!,f=-15!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= 1.14 (180deg=0.617) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0537 USER MOD Single : A 20 ASN :FLIP amide:sc= -3.67 F(o=-9.1!,f=-3.7) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.0356 (180deg=-0.266) USER MOD Single : A 23 THR OG1 : rot -173:sc= 0.287 USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 1.32 (180deg=1.16) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot -57:sc= 0.532 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.276 X(o=-0.28,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -61:sc= 0.138! USER MOD Single : A 47 THR OG1 : rot 84:sc= 0.0912 USER MOD Single : A 50 SER OG : rot -69:sc= 0.968 USER MOD Single : A 56 SER OG : rot 14:sc= -0.568! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 16.581 8.678 -5.568 1.00 6.56 N ATOM 2 CA GLY A 9 15.555 9.747 -5.566 1.00 6.19 C ATOM 3 C GLY A 9 14.498 9.518 -4.508 1.00 5.50 C ATOM 4 O GLY A 9 14.813 9.219 -3.354 1.00 5.40 O ATOM 0 HA2 GLY A 9 16.036 10.710 -5.395 1.00 6.19 H new ATOM 0 HA3 GLY A 9 15.081 9.796 -6.547 1.00 6.19 H new ATOM 10 N SER A 10 13.241 9.651 -4.894 1.00 5.28 N ATOM 11 CA SER A 10 12.136 9.421 -3.983 1.00 4.80 C ATOM 12 C SER A 10 11.381 8.157 -4.371 1.00 4.20 C ATOM 13 O SER A 10 10.526 7.678 -3.623 1.00 4.18 O ATOM 14 CB SER A 10 11.196 10.627 -3.976 1.00 5.19 C ATOM 15 OG SER A 10 10.844 11.005 -5.298 1.00 5.53 O ATOM 0 H SER A 10 12.960 9.919 -5.837 1.00 5.28 H new ATOM 0 HA SER A 10 12.535 9.287 -2.978 1.00 4.80 H new ATOM 0 HB2 SER A 10 10.296 10.387 -3.410 1.00 5.19 H new ATOM 0 HB3 SER A 10 11.677 11.464 -3.470 1.00 5.19 H new ATOM 0 HG SER A 10 10.241 11.777 -5.268 1.00 5.53 H new ATOM 21 N LYS A 11 11.708 7.623 -5.547 1.00 3.89 N ATOM 22 CA LYS A 11 11.053 6.425 -6.048 1.00 3.44 C ATOM 23 C LYS A 11 11.257 5.244 -5.105 1.00 2.92 C ATOM 24 O LYS A 11 12.381 4.858 -4.781 1.00 2.99 O ATOM 25 CB LYS A 11 11.547 6.080 -7.455 1.00 3.70 C ATOM 26 CG LYS A 11 10.943 6.963 -8.537 1.00 4.22 C ATOM 27 CD LYS A 11 9.426 6.877 -8.531 1.00 4.66 C ATOM 28 CE LYS A 11 8.807 7.741 -9.617 1.00 5.31 C ATOM 29 NZ LYS A 11 7.322 7.658 -9.603 1.00 5.84 N ATOM 0 H LYS A 11 12.423 8.004 -6.167 1.00 3.89 H new ATOM 0 HA LYS A 11 9.984 6.633 -6.099 1.00 3.44 H new ATOM 0 HB2 LYS A 11 12.633 6.172 -7.484 1.00 3.70 H new ATOM 0 HB3 LYS A 11 11.310 5.038 -7.671 1.00 3.70 H new ATOM 0 HG2 LYS A 11 11.252 7.997 -8.382 1.00 4.22 H new ATOM 0 HG3 LYS A 11 11.323 6.660 -9.512 1.00 4.22 H new ATOM 0 HD2 LYS A 11 9.120 5.840 -8.673 1.00 4.66 H new ATOM 0 HD3 LYS A 11 9.048 7.190 -7.558 1.00 4.66 H new ATOM 0 HE2 LYS A 11 9.115 8.777 -9.478 1.00 5.31 H new ATOM 0 HE3 LYS A 11 9.180 7.425 -10.591 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 6.951 7.915 -10.540 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 7.031 6.687 -9.369 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 6.944 8.314 -8.890 1.00 5.84 H new ATOM 43 N PRO A 12 10.137 4.694 -4.637 1.00 2.61 N ATOM 44 CA PRO A 12 10.084 3.565 -3.705 1.00 2.24 C ATOM 45 C PRO A 12 10.361 2.204 -4.313 1.00 1.99 C ATOM 46 O PRO A 12 10.277 2.008 -5.527 1.00 2.18 O ATOM 47 CB PRO A 12 8.663 3.633 -3.213 1.00 2.29 C ATOM 48 CG PRO A 12 7.931 4.103 -4.380 1.00 2.48 C ATOM 49 CD PRO A 12 8.785 5.173 -4.956 1.00 2.84 C ATOM 0 HA PRO A 12 10.860 3.653 -2.945 1.00 2.24 H new ATOM 0 HB2 PRO A 12 8.305 2.659 -2.878 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.561 4.317 -2.371 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.769 3.298 -5.096 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.949 4.486 -4.103 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.634 5.281 -6.030 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.580 6.144 -4.506 1.00 2.84 H new ATOM 57 N LYS A 13 10.715 1.276 -3.437 1.00 1.96 N ATOM 58 CA LYS A 13 10.865 -0.117 -3.784 1.00 2.02 C ATOM 59 C LYS A 13 10.036 -0.952 -2.813 1.00 1.82 C ATOM 60 O LYS A 13 9.619 -0.459 -1.763 1.00 1.71 O ATOM 61 CB LYS A 13 12.336 -0.535 -3.758 1.00 2.45 C ATOM 62 CG LYS A 13 13.218 0.325 -4.651 1.00 2.63 C ATOM 63 CD LYS A 13 14.593 -0.284 -4.863 1.00 3.03 C ATOM 64 CE LYS A 13 14.517 -1.569 -5.672 1.00 3.46 C ATOM 65 NZ LYS A 13 15.865 -2.056 -6.056 1.00 3.80 N ATOM 0 H LYS A 13 10.907 1.478 -2.456 1.00 1.96 H new ATOM 0 HA LYS A 13 10.507 -0.281 -4.800 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.705 -0.481 -2.734 1.00 2.45 H new ATOM 0 HB3 LYS A 13 12.417 -1.576 -4.072 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.731 0.461 -5.616 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.326 1.314 -4.206 1.00 2.63 H new ATOM 0 HD2 LYS A 13 15.234 0.433 -5.377 1.00 3.03 H new ATOM 0 HD3 LYS A 13 15.054 -0.488 -3.897 1.00 3.03 H new ATOM 0 HE2 LYS A 13 14.005 -2.336 -5.090 1.00 3.46 H new ATOM 0 HE3 LYS A 13 13.922 -1.399 -6.569 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 15.773 -2.934 -6.606 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 16.344 -1.335 -6.632 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 16.424 -2.242 -5.199 1.00 3.80 H new ATOM 79 N THR A 14 9.773 -2.195 -3.175 1.00 2.04 N ATOM 80 CA THR A 14 8.897 -3.054 -2.392 1.00 1.99 C ATOM 81 C THR A 14 9.651 -3.708 -1.249 1.00 1.71 C ATOM 82 O THR A 14 10.004 -4.889 -1.293 1.00 1.89 O ATOM 83 CB THR A 14 8.231 -4.126 -3.275 1.00 2.44 C ATOM 84 OG1 THR A 14 9.158 -4.590 -4.271 1.00 2.91 O ATOM 85 CG2 THR A 14 6.983 -3.577 -3.949 1.00 2.87 C ATOM 0 H THR A 14 10.155 -2.636 -4.011 1.00 2.04 H new ATOM 0 HA THR A 14 8.114 -2.423 -1.971 1.00 1.99 H new ATOM 0 HB THR A 14 7.940 -4.960 -2.636 1.00 2.44 H new ATOM 0 HG1 THR A 14 8.727 -5.272 -4.827 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.532 -4.353 -4.567 1.00 2.87 H new ATOM 0 HG22 THR A 14 6.270 -3.257 -3.189 1.00 2.87 H new ATOM 0 HG23 THR A 14 7.252 -2.726 -4.575 1.00 2.87 H new ATOM 93 N ILE A 15 9.896 -2.906 -0.237 1.00 1.40 N ATOM 94 CA ILE A 15 10.659 -3.296 0.921 1.00 1.21 C ATOM 95 C ILE A 15 9.723 -3.748 2.036 1.00 1.04 C ATOM 96 O ILE A 15 8.749 -3.067 2.349 1.00 1.10 O ATOM 97 CB ILE A 15 11.491 -2.088 1.369 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.942 -1.320 0.116 1.00 1.45 C ATOM 99 CG2 ILE A 15 12.686 -2.529 2.205 1.00 1.42 C ATOM 100 CD1 ILE A 15 12.587 0.019 0.408 1.00 1.64 C ATOM 0 H ILE A 15 9.561 -1.943 -0.198 1.00 1.40 H new ATOM 0 HA ILE A 15 11.318 -4.131 0.680 1.00 1.21 H new ATOM 0 HB ILE A 15 10.887 -1.436 2.000 1.00 1.26 H new ATOM 0 HG12 ILE A 15 12.648 -1.937 -0.440 1.00 1.45 H new ATOM 0 HG13 ILE A 15 11.078 -1.162 -0.530 1.00 1.45 H new ATOM 0 HG21 ILE A 15 13.260 -1.654 2.510 1.00 1.42 H new ATOM 0 HG22 ILE A 15 12.335 -3.059 3.090 1.00 1.42 H new ATOM 0 HG23 ILE A 15 13.320 -3.190 1.614 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.876 0.496 -0.529 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.878 0.657 0.936 1.00 1.64 H new ATOM 0 HD13 ILE A 15 13.472 -0.131 1.027 1.00 1.64 H new ATOM 112 N VAL A 16 10.008 -4.903 2.622 1.00 0.99 N ATOM 113 CA VAL A 16 9.129 -5.476 3.634 1.00 0.91 C ATOM 114 C VAL A 16 9.559 -5.063 5.037 1.00 0.81 C ATOM 115 O VAL A 16 10.614 -5.471 5.522 1.00 0.90 O ATOM 116 CB VAL A 16 9.096 -7.019 3.545 1.00 1.08 C ATOM 117 CG1 VAL A 16 8.136 -7.610 4.570 1.00 1.44 C ATOM 118 CG2 VAL A 16 8.724 -7.455 2.142 1.00 1.52 C ATOM 0 H VAL A 16 10.837 -5.460 2.416 1.00 0.99 H new ATOM 0 HA VAL A 16 8.129 -5.089 3.439 1.00 0.91 H new ATOM 0 HB VAL A 16 10.093 -7.396 3.773 1.00 1.08 H new ATOM 0 HG11 VAL A 16 8.135 -8.697 4.483 1.00 1.44 H new ATOM 0 HG12 VAL A 16 8.455 -7.327 5.573 1.00 1.44 H new ATOM 0 HG13 VAL A 16 7.131 -7.230 4.388 1.00 1.44 H new ATOM 0 HG21 VAL A 16 8.704 -8.544 2.093 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.739 -7.062 1.888 1.00 1.52 H new ATOM 0 HG23 VAL A 16 9.460 -7.073 1.435 1.00 1.52 H new ATOM 128 N LEU A 17 8.740 -4.241 5.680 1.00 0.74 N ATOM 129 CA LEU A 17 8.971 -3.850 7.059 1.00 0.79 C ATOM 130 C LEU A 17 8.448 -4.934 8.001 1.00 0.84 C ATOM 131 O LEU A 17 7.555 -5.694 7.624 1.00 0.87 O ATOM 132 CB LEU A 17 8.274 -2.520 7.358 1.00 0.86 C ATOM 133 CG LEU A 17 8.745 -1.321 6.548 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.102 -1.298 5.169 1.00 1.03 C ATOM 135 CD2 LEU A 17 8.475 -0.028 7.299 1.00 1.27 C ATOM 0 H LEU A 17 7.905 -3.831 5.262 1.00 0.74 H new ATOM 0 HA LEU A 17 10.043 -3.727 7.214 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.204 -2.648 7.191 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.407 -2.293 8.416 1.00 0.86 H new ATOM 0 HG LEU A 17 9.822 -1.413 6.406 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.459 -0.430 4.616 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.367 -2.207 4.629 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.019 -1.241 5.274 1.00 1.03 H new ATOM 0 HD21 LEU A 17 8.819 0.817 6.703 1.00 1.27 H new ATOM 0 HD22 LEU A 17 7.405 0.069 7.483 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.007 -0.042 8.250 1.00 1.27 H new ATOM 147 N PRO A 18 9.005 -5.019 9.230 1.00 1.02 N ATOM 148 CA PRO A 18 8.590 -6.004 10.239 1.00 1.21 C ATOM 149 C PRO A 18 7.073 -6.036 10.414 1.00 1.32 C ATOM 150 O PRO A 18 6.498 -5.084 10.937 1.00 2.22 O ATOM 151 CB PRO A 18 9.274 -5.526 11.531 1.00 1.49 C ATOM 152 CG PRO A 18 9.829 -4.173 11.222 1.00 1.52 C ATOM 153 CD PRO A 18 10.075 -4.155 9.741 1.00 1.20 C ATOM 0 HA PRO A 18 8.871 -7.018 9.956 1.00 1.21 H new ATOM 0 HB2 PRO A 18 8.562 -5.478 12.355 1.00 1.49 H new ATOM 0 HB3 PRO A 18 10.065 -6.213 11.832 1.00 1.49 H new ATOM 0 HG2 PRO A 18 9.129 -3.389 11.511 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.752 -3.995 11.773 1.00 1.52 H new ATOM 0 HD2 PRO A 18 10.013 -3.147 9.332 1.00 1.20 H new ATOM 0 HD3 PRO A 18 11.063 -4.541 9.489 1.00 1.20 H new ATOM 161 N PRO A 19 6.456 -7.186 10.057 1.00 0.98 N ATOM 162 CA PRO A 19 5.024 -7.397 9.779 1.00 0.97 C ATOM 163 C PRO A 19 4.040 -6.287 10.184 1.00 0.94 C ATOM 164 O PRO A 19 3.081 -6.536 10.920 1.00 1.54 O ATOM 165 CB PRO A 19 4.776 -8.682 10.553 1.00 1.27 C ATOM 166 CG PRO A 19 6.050 -9.463 10.391 1.00 1.76 C ATOM 167 CD PRO A 19 7.130 -8.483 9.963 1.00 1.60 C ATOM 0 HA PRO A 19 4.836 -7.419 8.706 1.00 0.97 H new ATOM 0 HB2 PRO A 19 4.564 -8.480 11.603 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.921 -9.228 10.155 1.00 1.27 H new ATOM 0 HG2 PRO A 19 6.323 -9.951 11.327 1.00 1.76 H new ATOM 0 HG3 PRO A 19 5.927 -10.249 9.646 1.00 1.76 H new ATOM 0 HD2 PRO A 19 8.002 -8.533 10.616 1.00 1.60 H new ATOM 0 HD3 PRO A 19 7.479 -8.684 8.950 1.00 1.60 H new ATOM 175 N ASN A 20 4.304 -5.082 9.690 1.00 0.62 N ATOM 176 CA ASN A 20 3.377 -3.962 9.661 1.00 0.54 C ATOM 177 C ASN A 20 4.161 -2.718 9.349 1.00 0.37 C ATOM 178 O ASN A 20 5.349 -2.815 9.042 1.00 0.39 O ATOM 179 CB ASN A 20 2.590 -3.758 10.937 1.00 0.74 C ATOM 180 CG ASN A 20 1.114 -3.820 10.691 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.388 -2.996 11.404 1.00 1.61 O flip ATOM 182 ND2 ASN A 20 0.637 -4.578 9.851 1.00 1.10 N flip ATOM 0 H ASN A 20 5.210 -4.852 9.282 1.00 0.62 H new ATOM 0 HA ASN A 20 2.633 -4.186 8.897 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.871 -4.520 11.664 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.846 -2.792 11.373 1.00 0.74 H new ATOM 0 HD21 ASN A 20 1.247 -5.201 9.322 1.00 1.10 H new ATOM 0 HD22 ASN A 20 -0.369 -4.585 9.683 1.00 1.10 H new ATOM 189 N TRP A 21 3.492 -1.560 9.403 1.00 0.30 N ATOM 190 CA TRP A 21 4.121 -0.274 9.015 1.00 0.28 C ATOM 191 C TRP A 21 4.381 -0.249 7.505 1.00 0.26 C ATOM 192 O TRP A 21 5.026 0.638 6.951 1.00 0.40 O ATOM 193 CB TRP A 21 5.429 -0.144 9.753 1.00 0.37 C ATOM 194 CG TRP A 21 6.110 1.199 9.710 1.00 0.66 C ATOM 195 CD1 TRP A 21 7.401 1.447 10.067 1.00 1.26 C ATOM 196 CD2 TRP A 21 5.554 2.469 9.321 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.692 2.777 9.913 1.00 1.47 N ATOM 198 CE2 TRP A 21 6.579 3.427 9.456 1.00 1.59 C ATOM 199 CE3 TRP A 21 4.302 2.892 8.864 1.00 2.49 C ATOM 200 CZ2 TRP A 21 6.387 4.773 9.157 1.00 2.36 C ATOM 201 CZ3 TRP A 21 4.113 4.227 8.567 1.00 3.35 C ATOM 202 CH2 TRP A 21 5.152 5.154 8.712 1.00 3.20 C ATOM 0 H TRP A 21 2.522 -1.478 9.708 1.00 0.30 H new ATOM 0 HA TRP A 21 3.458 0.553 9.268 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.255 -0.402 10.798 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.119 -0.886 9.352 1.00 0.37 H new ATOM 0 HD1 TRP A 21 8.097 0.701 10.421 1.00 1.26 H new ATOM 0 HE1 TRP A 21 8.594 3.212 10.108 1.00 1.47 H new ATOM 0 HE3 TRP A 21 3.495 2.185 8.745 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 7.186 5.491 9.273 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 3.148 4.562 8.217 1.00 3.35 H new ATOM 0 HH2 TRP A 21 4.974 6.191 8.467 1.00 3.20 H new ATOM 213 N LYS A 22 3.835 -1.238 6.876 1.00 0.25 N ATOM 214 CA LYS A 22 4.128 -1.557 5.480 1.00 0.30 C ATOM 215 C LYS A 22 2.912 -1.454 4.569 1.00 0.32 C ATOM 216 O LYS A 22 1.792 -1.185 5.010 1.00 0.31 O ATOM 217 CB LYS A 22 4.665 -2.970 5.405 1.00 0.40 C ATOM 218 CG LYS A 22 4.045 -3.832 6.457 1.00 0.42 C ATOM 219 CD LYS A 22 4.223 -5.317 6.183 1.00 0.61 C ATOM 220 CE LYS A 22 3.287 -5.820 5.095 1.00 1.05 C ATOM 221 NZ LYS A 22 1.863 -5.784 5.531 1.00 1.39 N ATOM 0 H LYS A 22 3.159 -1.869 7.307 1.00 0.25 H new ATOM 0 HA LYS A 22 4.856 -0.824 5.132 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.462 -3.389 4.419 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.748 -2.959 5.530 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.486 -3.590 7.424 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.981 -3.605 6.526 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.255 -5.509 5.889 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.044 -5.877 7.101 1.00 0.61 H new ATOM 0 HE2 LYS A 22 3.409 -5.210 4.200 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.559 -6.840 4.825 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.292 -6.385 4.903 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 1.790 -6.135 6.507 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.511 -4.806 5.488 1.00 1.39 H new ATOM 235 N THR A 23 3.163 -1.730 3.294 1.00 0.43 N ATOM 236 CA THR A 23 2.189 -1.671 2.249 1.00 0.49 C ATOM 237 C THR A 23 2.185 -2.985 1.487 1.00 0.56 C ATOM 238 O THR A 23 3.231 -3.529 1.131 1.00 0.74 O ATOM 239 CB THR A 23 2.512 -0.531 1.275 1.00 0.69 C ATOM 240 OG1 THR A 23 3.786 -0.755 0.659 1.00 0.83 O ATOM 241 CG2 THR A 23 2.547 0.792 2.002 1.00 0.74 C ATOM 0 H THR A 23 4.087 -2.009 2.965 1.00 0.43 H new ATOM 0 HA THR A 23 1.211 -1.492 2.695 1.00 0.49 H new ATOM 0 HB THR A 23 1.733 -0.505 0.513 1.00 0.69 H new ATOM 0 HG1 THR A 23 4.034 0.029 0.126 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.778 1.589 1.296 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.576 0.982 2.459 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.313 0.761 2.777 1.00 0.74 H new ATOM 249 N ALA A 24 1.010 -3.503 1.301 1.00 0.52 N ATOM 250 CA ALA A 24 0.796 -4.711 0.523 1.00 0.64 C ATOM 251 C ALA A 24 -0.537 -4.632 -0.193 1.00 0.47 C ATOM 252 O ALA A 24 -1.314 -3.718 0.054 1.00 0.34 O ATOM 253 CB ALA A 24 0.821 -5.919 1.419 1.00 0.84 C ATOM 0 H ALA A 24 0.154 -3.103 1.685 1.00 0.52 H new ATOM 0 HA ALA A 24 1.595 -4.801 -0.213 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.659 -6.817 0.823 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.789 -5.983 1.917 1.00 0.84 H new ATOM 0 HB3 ALA A 24 0.033 -5.833 2.167 1.00 0.84 H new ATOM 259 N ARG A 25 -0.811 -5.582 -1.071 1.00 0.55 N ATOM 260 CA ARG A 25 -2.102 -5.624 -1.744 1.00 0.43 C ATOM 261 C ARG A 25 -2.801 -6.933 -1.492 1.00 0.53 C ATOM 262 O ARG A 25 -2.177 -7.994 -1.438 1.00 0.70 O ATOM 263 CB ARG A 25 -2.028 -5.498 -3.246 1.00 0.47 C ATOM 264 CG ARG A 25 -1.166 -4.395 -3.815 1.00 1.25 C ATOM 265 CD ARG A 25 -1.099 -4.561 -5.322 1.00 1.32 C ATOM 266 NE ARG A 25 -0.745 -3.333 -6.019 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.472 -3.276 -7.322 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.422 -4.390 -8.043 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.246 -2.102 -7.895 1.00 2.82 N ATOM 0 H ARG A 25 -0.166 -6.328 -1.334 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.635 -4.768 -1.330 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.667 -6.446 -3.645 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -3.042 -5.359 -3.622 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.582 -3.420 -3.560 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.165 -4.437 -3.385 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -0.368 -5.332 -5.564 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -2.065 -4.912 -5.686 1.00 1.32 H new ATOM 0 HE ARG A 25 -0.704 -2.468 -5.480 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -0.593 -5.293 -7.600 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.213 -4.343 -9.040 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -0.282 -1.248 -7.339 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -0.037 -2.053 -8.892 1.00 2.82 H new ATOM 283 N ASP A 26 -4.097 -6.839 -1.345 1.00 0.53 N ATOM 284 CA ASP A 26 -4.949 -8.008 -1.383 1.00 0.71 C ATOM 285 C ASP A 26 -4.842 -8.589 -2.780 1.00 0.69 C ATOM 286 O ASP A 26 -4.635 -7.845 -3.738 1.00 0.61 O ATOM 287 CB ASP A 26 -6.409 -7.643 -1.083 1.00 0.85 C ATOM 288 CG ASP A 26 -6.669 -7.363 0.382 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.861 -8.326 1.151 1.00 1.52 O ATOM 290 OD2 ASP A 26 -6.641 -6.180 0.782 1.00 2.02 O ATOM 0 H ASP A 26 -4.592 -5.960 -1.197 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.633 -8.726 -0.626 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.684 -6.765 -1.668 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -7.054 -8.458 -1.410 1.00 0.85 H new ATOM 295 N PRO A 27 -4.970 -9.923 -2.906 1.00 0.85 N ATOM 296 CA PRO A 27 -4.716 -10.672 -4.154 1.00 0.94 C ATOM 297 C PRO A 27 -5.390 -10.090 -5.400 1.00 0.88 C ATOM 298 O PRO A 27 -5.031 -10.451 -6.522 1.00 0.96 O ATOM 299 CB PRO A 27 -5.284 -12.071 -3.862 1.00 1.17 C ATOM 300 CG PRO A 27 -6.002 -11.960 -2.558 1.00 1.32 C ATOM 301 CD PRO A 27 -5.364 -10.828 -1.821 1.00 1.03 C ATOM 0 HA PRO A 27 -3.653 -10.647 -4.393 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.961 -12.390 -4.654 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -4.487 -12.812 -3.806 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -7.064 -11.772 -2.714 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -5.922 -12.887 -1.990 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.058 -10.352 -1.128 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.505 -11.158 -1.236 1.00 1.03 H new ATOM 309 N GLU A 28 -6.355 -9.202 -5.206 1.00 0.80 N ATOM 310 CA GLU A 28 -7.076 -8.593 -6.308 1.00 0.83 C ATOM 311 C GLU A 28 -6.279 -7.450 -6.945 1.00 0.68 C ATOM 312 O GLU A 28 -6.643 -6.959 -8.012 1.00 0.75 O ATOM 313 CB GLU A 28 -8.423 -8.069 -5.811 1.00 0.95 C ATOM 314 CG GLU A 28 -8.314 -7.257 -4.530 1.00 0.92 C ATOM 315 CD GLU A 28 -9.570 -6.462 -4.235 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.962 -5.624 -5.078 1.00 1.32 O ATOM 317 OE2 GLU A 28 -10.163 -6.658 -3.157 1.00 1.39 O ATOM 0 H GLU A 28 -6.657 -8.887 -4.284 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.231 -9.356 -7.071 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.874 -7.452 -6.588 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -9.094 -8.912 -5.644 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -8.109 -7.928 -3.696 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.467 -6.575 -4.607 1.00 0.92 H new ATOM 324 N GLY A 29 -5.192 -7.027 -6.300 1.00 0.56 N ATOM 325 CA GLY A 29 -4.412 -5.922 -6.824 1.00 0.58 C ATOM 326 C GLY A 29 -4.724 -4.624 -6.112 1.00 0.52 C ATOM 327 O GLY A 29 -4.323 -3.547 -6.553 1.00 0.67 O ATOM 0 H GLY A 29 -4.842 -7.428 -5.430 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.350 -6.146 -6.721 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.613 -5.809 -7.889 1.00 0.58 H new ATOM 331 N LYS A 30 -5.446 -4.733 -5.009 1.00 0.43 N ATOM 332 CA LYS A 30 -5.834 -3.578 -4.220 1.00 0.50 C ATOM 333 C LYS A 30 -4.931 -3.445 -3.007 1.00 0.41 C ATOM 334 O LYS A 30 -4.840 -4.339 -2.169 1.00 0.38 O ATOM 335 CB LYS A 30 -7.318 -3.678 -3.834 1.00 0.66 C ATOM 336 CG LYS A 30 -7.704 -2.965 -2.545 1.00 1.36 C ATOM 337 CD LYS A 30 -7.894 -3.961 -1.413 1.00 1.78 C ATOM 338 CE LYS A 30 -8.260 -3.281 -0.106 1.00 2.43 C ATOM 339 NZ LYS A 30 -8.499 -4.274 0.973 1.00 3.08 N ATOM 0 H LYS A 30 -5.778 -5.623 -4.637 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.713 -2.672 -4.814 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.917 -3.271 -4.649 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.582 -4.731 -3.740 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -6.930 -2.246 -2.276 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -8.624 -2.401 -2.698 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.676 -4.670 -1.683 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -6.977 -4.534 -1.278 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -7.459 -2.605 0.191 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.154 -2.673 -0.248 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -8.596 -3.781 1.883 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.371 -4.803 0.771 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -7.697 -4.934 1.021 1.00 3.08 H new ATOM 353 N ILE A 31 -4.266 -2.312 -2.945 1.00 0.47 N ATOM 354 CA ILE A 31 -3.233 -2.065 -1.965 1.00 0.42 C ATOM 355 C ILE A 31 -3.834 -1.555 -0.657 1.00 0.44 C ATOM 356 O ILE A 31 -4.917 -0.966 -0.642 1.00 0.58 O ATOM 357 CB ILE A 31 -2.209 -1.062 -2.543 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.852 -1.162 -1.826 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.748 0.363 -2.505 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.759 -0.395 -0.538 1.00 0.49 C ATOM 0 H ILE A 31 -4.429 -1.530 -3.579 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.720 -3.000 -1.740 1.00 0.42 H new ATOM 0 HB ILE A 31 -2.047 -1.329 -3.587 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.642 -2.212 -1.623 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.074 -0.806 -2.501 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.004 1.044 -2.918 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.662 0.422 -3.096 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -2.963 0.643 -1.474 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.234 -0.527 -0.107 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -0.933 0.663 -0.731 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.510 -0.765 0.161 1.00 0.49 H new ATOM 372 N TYR A 32 -3.128 -1.801 0.431 1.00 0.38 N ATOM 373 CA TYR A 32 -3.577 -1.425 1.747 1.00 0.45 C ATOM 374 C TYR A 32 -2.354 -1.121 2.584 1.00 0.39 C ATOM 375 O TYR A 32 -1.265 -1.644 2.318 1.00 0.41 O ATOM 376 CB TYR A 32 -4.421 -2.534 2.390 1.00 0.57 C ATOM 377 CG TYR A 32 -3.719 -3.873 2.514 1.00 1.23 C ATOM 378 CD1 TYR A 32 -2.774 -4.100 3.507 1.00 2.19 C ATOM 379 CD2 TYR A 32 -4.011 -4.914 1.646 1.00 1.26 C ATOM 380 CE1 TYR A 32 -2.144 -5.322 3.626 1.00 3.16 C ATOM 381 CE2 TYR A 32 -3.387 -6.143 1.762 1.00 2.20 C ATOM 382 CZ TYR A 32 -2.454 -6.340 2.754 1.00 3.15 C ATOM 383 OH TYR A 32 -1.824 -7.560 2.878 1.00 4.14 O ATOM 0 H TYR A 32 -2.222 -2.270 0.420 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.218 -0.546 1.681 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -4.730 -2.207 3.383 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -5.329 -2.668 1.802 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -2.528 -3.307 4.197 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.740 -4.762 0.864 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -1.409 -5.479 4.402 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -3.631 -6.943 1.078 1.00 2.20 H new ATOM 0 HH TYR A 32 -2.155 -8.171 2.187 1.00 4.14 H new ATOM 393 N TYR A 33 -2.510 -0.285 3.578 1.00 0.39 N ATOM 394 CA TYR A 33 -1.400 0.113 4.376 1.00 0.35 C ATOM 395 C TYR A 33 -1.735 -0.198 5.815 1.00 0.35 C ATOM 396 O TYR A 33 -2.886 -0.104 6.232 1.00 0.52 O ATOM 397 CB TYR A 33 -1.162 1.609 4.224 1.00 0.46 C ATOM 398 CG TYR A 33 0.234 2.131 4.521 1.00 1.36 C ATOM 399 CD1 TYR A 33 0.925 1.685 5.642 1.00 2.20 C ATOM 400 CD2 TYR A 33 0.878 3.024 3.675 1.00 1.95 C ATOM 401 CE1 TYR A 33 2.207 2.123 5.914 1.00 3.32 C ATOM 402 CE2 TYR A 33 2.162 3.462 3.936 1.00 3.01 C ATOM 403 CZ TYR A 33 2.762 3.159 5.074 1.00 3.65 C ATOM 404 OH TYR A 33 4.099 3.446 5.318 1.00 4.80 O ATOM 0 H TYR A 33 -3.402 0.130 3.848 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.500 -0.417 4.064 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.415 1.888 3.201 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.862 2.129 4.878 1.00 0.46 H new ATOM 0 HD1 TYR A 33 0.451 0.983 6.312 1.00 2.20 H new ATOM 0 HD2 TYR A 33 0.365 3.383 2.795 1.00 1.95 H new ATOM 0 HE1 TYR A 33 2.777 1.704 6.730 1.00 3.32 H new ATOM 0 HE2 TYR A 33 2.682 4.059 3.201 1.00 3.01 H new ATOM 0 HH TYR A 33 4.214 3.692 6.260 1.00 4.80 H new ATOM 414 N TYR A 34 -0.733 -0.533 6.552 1.00 0.31 N ATOM 415 CA TYR A 34 -0.861 -0.796 7.978 1.00 0.39 C ATOM 416 C TYR A 34 0.291 -0.152 8.717 1.00 0.28 C ATOM 417 O TYR A 34 1.406 -0.159 8.226 1.00 0.42 O ATOM 418 CB TYR A 34 -0.829 -2.299 8.282 1.00 0.68 C ATOM 419 CG TYR A 34 -2.060 -3.088 7.901 1.00 0.95 C ATOM 420 CD1 TYR A 34 -3.306 -2.725 8.387 1.00 1.52 C ATOM 421 CD2 TYR A 34 -1.986 -4.168 7.032 1.00 1.05 C ATOM 422 CE1 TYR A 34 -4.443 -3.414 8.021 1.00 1.98 C ATOM 423 CE2 TYR A 34 -3.120 -4.867 6.666 1.00 1.42 C ATOM 424 CZ TYR A 34 -4.300 -4.591 7.234 1.00 1.86 C ATOM 425 OH TYR A 34 -5.480 -5.169 6.795 1.00 2.36 O ATOM 0 H TYR A 34 0.217 -0.638 6.195 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.818 -0.385 8.300 1.00 0.39 H new ATOM 0 HB2 TYR A 34 0.028 -2.733 7.767 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -0.658 -2.428 9.351 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -3.388 -1.888 9.064 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -1.027 -4.467 6.636 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -5.420 -3.068 8.325 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -3.054 -5.642 5.916 1.00 1.42 H new ATOM 0 HH TYR A 34 -5.276 -5.967 6.264 1.00 2.36 H new ATOM 435 N HIS A 35 0.030 0.408 9.880 1.00 0.29 N ATOM 436 CA HIS A 35 1.106 0.875 10.742 1.00 0.36 C ATOM 437 C HIS A 35 1.132 0.013 12.008 1.00 0.37 C ATOM 438 O HIS A 35 0.106 -0.166 12.665 1.00 0.38 O ATOM 439 CB HIS A 35 0.925 2.363 11.073 1.00 0.56 C ATOM 440 CG HIS A 35 2.137 3.051 11.642 1.00 0.85 C ATOM 441 ND1 HIS A 35 2.227 4.419 11.771 1.00 1.43 N ATOM 442 CD2 HIS A 35 3.311 2.560 12.110 1.00 1.51 C ATOM 443 CE1 HIS A 35 3.400 4.739 12.292 1.00 1.86 C ATOM 444 NE2 HIS A 35 4.074 3.626 12.506 1.00 1.93 N ATOM 0 H HIS A 35 -0.909 0.552 10.252 1.00 0.29 H new ATOM 0 HA HIS A 35 2.063 0.777 10.229 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.625 2.886 10.165 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.105 2.462 11.784 1.00 0.56 H new ATOM 0 HD2 HIS A 35 3.593 1.519 12.161 1.00 1.51 H new ATOM 0 HE1 HIS A 35 3.746 5.740 12.505 1.00 1.86 H new ATOM 0 HE2 HIS A 35 5.012 3.568 12.902 1.00 1.93 H new ATOM 453 N VAL A 36 2.315 -0.532 12.317 1.00 0.45 N ATOM 454 CA VAL A 36 2.501 -1.559 13.369 1.00 0.57 C ATOM 455 C VAL A 36 1.805 -1.238 14.699 1.00 0.68 C ATOM 456 O VAL A 36 1.328 -2.143 15.383 1.00 0.77 O ATOM 457 CB VAL A 36 3.997 -1.795 13.681 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.181 -3.068 14.490 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.847 -1.820 12.416 1.00 0.66 C ATOM 0 H VAL A 36 3.182 -0.276 11.844 1.00 0.45 H new ATOM 0 HA VAL A 36 2.039 -2.450 12.943 1.00 0.57 H new ATOM 0 HB VAL A 36 4.344 -0.953 14.280 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.240 -3.216 14.699 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.634 -2.985 15.429 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.801 -3.918 13.923 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.891 -1.988 12.682 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.505 -2.623 11.764 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.754 -0.866 11.896 1.00 0.66 H new ATOM 469 N ILE A 37 1.707 0.039 15.024 1.00 0.71 N ATOM 470 CA ILE A 37 1.275 0.477 16.357 1.00 0.86 C ATOM 471 C ILE A 37 -0.082 -0.088 16.783 1.00 0.81 C ATOM 472 O ILE A 37 -0.214 -0.682 17.854 1.00 0.96 O ATOM 473 CB ILE A 37 1.160 2.017 16.398 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.453 2.542 15.131 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.532 2.651 16.560 1.00 1.15 C ATOM 476 CD1 ILE A 37 0.184 4.031 15.152 1.00 1.13 C ATOM 0 H ILE A 37 1.921 0.803 14.383 1.00 0.71 H new ATOM 0 HA ILE A 37 2.034 0.102 17.043 1.00 0.86 H new ATOM 0 HB ILE A 37 0.556 2.296 17.261 1.00 0.95 H new ATOM 0 HG12 ILE A 37 1.065 2.305 14.261 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.492 2.013 15.009 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.431 3.736 16.587 1.00 1.15 H new ATOM 0 HG22 ILE A 37 2.985 2.306 17.489 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.166 2.366 15.720 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.315 4.324 14.228 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.455 4.273 16.001 1.00 1.13 H new ATOM 0 HD13 ILE A 37 1.127 4.570 15.242 1.00 1.13 H new ATOM 488 N THR A 38 -1.073 0.094 15.941 1.00 0.66 N ATOM 489 CA THR A 38 -2.434 -0.283 16.257 1.00 0.68 C ATOM 490 C THR A 38 -2.858 -1.423 15.359 1.00 0.66 C ATOM 491 O THR A 38 -3.934 -2.000 15.522 1.00 0.76 O ATOM 492 CB THR A 38 -3.394 0.910 16.054 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.767 2.122 16.502 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.697 0.707 16.808 1.00 1.09 C ATOM 0 H THR A 38 -0.959 0.508 15.016 1.00 0.66 H new ATOM 0 HA THR A 38 -2.477 -0.592 17.302 1.00 0.68 H new ATOM 0 HB THR A 38 -3.621 0.980 14.990 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.379 2.875 16.369 1.00 1.11 H new ATOM 0 HG21 THR A 38 -5.350 1.564 16.644 1.00 1.09 H new ATOM 0 HG22 THR A 38 -5.188 -0.197 16.449 1.00 1.09 H new ATOM 0 HG23 THR A 38 -4.489 0.608 17.873 1.00 1.09 H new ATOM 502 N ARG A 39 -1.973 -1.733 14.402 1.00 0.61 N ATOM 503 CA ARG A 39 -2.315 -2.585 13.272 1.00 0.71 C ATOM 504 C ARG A 39 -3.376 -1.866 12.459 1.00 0.71 C ATOM 505 O ARG A 39 -4.227 -2.460 11.803 1.00 0.92 O ATOM 506 CB ARG A 39 -2.779 -3.946 13.765 1.00 0.96 C ATOM 507 CG ARG A 39 -1.755 -4.576 14.685 1.00 1.07 C ATOM 508 CD ARG A 39 -2.398 -5.548 15.660 1.00 1.47 C ATOM 509 NE ARG A 39 -3.309 -6.482 14.995 1.00 2.18 N ATOM 510 CZ ARG A 39 -4.059 -7.371 15.639 1.00 2.79 C ATOM 511 NH1 ARG A 39 -3.961 -7.492 16.957 1.00 2.77 N ATOM 512 NH2 ARG A 39 -4.894 -8.145 14.962 1.00 3.79 N ATOM 0 H ARG A 39 -1.009 -1.400 14.395 1.00 0.61 H new ATOM 0 HA ARG A 39 -1.449 -2.769 12.636 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -3.728 -3.841 14.291 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.958 -4.602 12.913 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -1.005 -5.099 14.091 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -1.235 -3.795 15.240 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -1.619 -6.109 16.177 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -2.945 -4.989 16.419 1.00 1.47 H new ATOM 0 HE ARG A 39 -3.372 -6.449 13.977 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -3.310 -6.903 17.476 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -4.537 -8.174 17.451 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -4.961 -8.059 13.948 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -5.470 -8.827 15.455 1.00 3.79 H new ATOM 526 N GLN A 40 -3.279 -0.545 12.540 1.00 0.58 N ATOM 527 CA GLN A 40 -4.221 0.366 11.943 1.00 0.73 C ATOM 528 C GLN A 40 -4.094 0.442 10.452 1.00 0.81 C ATOM 529 O GLN A 40 -3.038 0.189 9.870 1.00 0.69 O ATOM 530 CB GLN A 40 -4.084 1.760 12.543 1.00 0.75 C ATOM 531 CG GLN A 40 -2.661 2.183 12.780 1.00 0.66 C ATOM 532 CD GLN A 40 -2.230 3.256 11.818 1.00 0.83 C ATOM 533 OE1 GLN A 40 -2.879 3.277 10.678 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -1.358 4.070 12.111 1.00 0.92 N flip ATOM 0 H GLN A 40 -2.522 -0.076 13.037 1.00 0.58 H new ATOM 0 HA GLN A 40 -5.211 -0.032 12.166 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.561 2.480 11.878 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.625 1.793 13.489 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.555 2.547 13.802 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -2.004 1.319 12.680 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -0.884 4.008 13.012 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -1.108 4.808 11.453 1.00 0.92 H new ATOM 543 N THR A 41 -5.200 0.815 9.868 1.00 1.04 N ATOM 544 CA THR A 41 -5.324 0.946 8.437 1.00 1.19 C ATOM 545 C THR A 41 -5.778 2.350 8.073 1.00 1.50 C ATOM 546 O THR A 41 -6.482 3.002 8.847 1.00 1.70 O ATOM 547 CB THR A 41 -6.344 -0.054 7.890 1.00 1.56 C ATOM 548 OG1 THR A 41 -6.327 -1.251 8.680 1.00 1.60 O ATOM 549 CG2 THR A 41 -6.014 -0.387 6.451 1.00 1.56 C ATOM 0 H THR A 41 -6.054 1.040 10.378 1.00 1.04 H new ATOM 0 HA THR A 41 -4.346 0.747 7.998 1.00 1.19 H new ATOM 0 HB THR A 41 -7.338 0.390 7.937 1.00 1.56 H new ATOM 0 HG1 THR A 41 -5.437 -1.659 8.636 1.00 1.60 H new ATOM 0 HG21 THR A 41 -6.743 -1.100 6.066 1.00 1.56 H new ATOM 0 HG22 THR A 41 -6.044 0.523 5.851 1.00 1.56 H new ATOM 0 HG23 THR A 41 -5.017 -0.824 6.398 1.00 1.56 H new ATOM 557 N GLN A 42 -5.359 2.822 6.910 1.00 1.61 N ATOM 558 CA GLN A 42 -5.755 4.116 6.429 1.00 2.03 C ATOM 559 C GLN A 42 -6.621 3.937 5.197 1.00 2.31 C ATOM 560 O GLN A 42 -6.579 2.896 4.536 1.00 2.17 O ATOM 561 CB GLN A 42 -4.528 4.957 6.049 1.00 1.99 C ATOM 562 CG GLN A 42 -3.392 4.972 7.073 1.00 1.87 C ATOM 563 CD GLN A 42 -2.676 3.636 7.196 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.779 2.817 6.168 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -2.070 3.330 8.216 1.00 0.99 N flip ATOM 0 H GLN A 42 -4.737 2.313 6.282 1.00 1.61 H new ATOM 0 HA GLN A 42 -6.304 4.629 7.219 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -4.135 4.586 5.103 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -4.853 5.984 5.878 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -2.670 5.739 6.793 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -3.793 5.252 8.047 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -2.011 3.990 8.992 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -1.624 2.415 8.289 1.00 0.99 H new ATOM 574 N TRP A 43 -7.389 4.955 4.898 1.00 2.83 N ATOM 575 CA TRP A 43 -8.214 4.981 3.704 1.00 3.22 C ATOM 576 C TRP A 43 -7.530 5.850 2.679 1.00 3.14 C ATOM 577 O TRP A 43 -7.898 5.894 1.503 1.00 3.36 O ATOM 578 CB TRP A 43 -9.582 5.551 4.030 1.00 3.86 C ATOM 579 CG TRP A 43 -10.705 4.682 3.562 1.00 4.23 C ATOM 580 CD1 TRP A 43 -11.250 3.619 4.220 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.412 4.791 2.321 1.00 4.55 C ATOM 582 NE1 TRP A 43 -12.254 3.061 3.466 1.00 5.03 N ATOM 583 CE2 TRP A 43 -12.370 3.761 2.294 1.00 4.98 C ATOM 584 CE3 TRP A 43 -11.324 5.657 1.227 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -13.235 3.574 1.218 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -12.184 5.473 0.161 1.00 5.64 C ATOM 587 CH2 TRP A 43 -13.128 4.439 0.164 1.00 5.89 C ATOM 0 H TRP A 43 -7.464 5.794 5.474 1.00 2.83 H new ATOM 0 HA TRP A 43 -8.344 3.970 3.317 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -9.663 5.691 5.108 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -9.677 6.536 3.573 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -10.938 3.267 5.192 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.821 2.257 3.735 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -10.597 6.456 1.215 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -13.963 2.776 1.216 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -12.127 6.138 -0.688 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -13.786 4.322 -0.684 1.00 5.89 H new ATOM 598 N ASP A 44 -6.532 6.553 3.175 1.00 2.95 N ATOM 599 CA ASP A 44 -5.712 7.438 2.359 1.00 3.01 C ATOM 600 C ASP A 44 -4.964 6.625 1.311 1.00 2.38 C ATOM 601 O ASP A 44 -4.349 5.612 1.646 1.00 1.93 O ATOM 602 CB ASP A 44 -4.727 8.207 3.249 1.00 3.23 C ATOM 603 CG ASP A 44 -3.964 9.276 2.491 1.00 3.54 C ATOM 604 OD1 ASP A 44 -4.532 10.365 2.260 1.00 3.97 O ATOM 605 OD2 ASP A 44 -2.792 9.043 2.143 1.00 3.59 O ATOM 0 H ASP A 44 -6.262 6.529 4.158 1.00 2.95 H new ATOM 0 HA ASP A 44 -6.353 8.158 1.851 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -5.272 8.670 4.071 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -4.019 7.506 3.691 1.00 3.23 H new ATOM 610 N PRO A 45 -5.035 7.055 0.036 1.00 2.70 N ATOM 611 CA PRO A 45 -4.470 6.326 -1.112 1.00 2.44 C ATOM 612 C PRO A 45 -3.034 5.845 -0.888 1.00 1.68 C ATOM 613 O PRO A 45 -2.085 6.633 -0.929 1.00 2.18 O ATOM 614 CB PRO A 45 -4.515 7.350 -2.259 1.00 3.51 C ATOM 615 CG PRO A 45 -4.897 8.651 -1.634 1.00 4.20 C ATOM 616 CD PRO A 45 -5.670 8.306 -0.396 1.00 3.68 C ATOM 0 HA PRO A 45 -5.035 5.415 -1.306 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -3.547 7.424 -2.754 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.239 7.054 -3.018 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -4.013 9.241 -1.390 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -5.501 9.249 -2.317 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -5.590 9.085 0.363 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -6.731 8.172 -0.604 1.00 3.68 H new ATOM 624 N PRO A 46 -2.867 4.534 -0.655 1.00 1.32 N ATOM 625 CA PRO A 46 -1.567 3.919 -0.406 1.00 1.46 C ATOM 626 C PRO A 46 -0.804 3.621 -1.695 1.00 1.11 C ATOM 627 O PRO A 46 -1.128 4.156 -2.760 1.00 1.33 O ATOM 628 CB PRO A 46 -1.921 2.607 0.309 1.00 2.51 C ATOM 629 CG PRO A 46 -3.412 2.596 0.447 1.00 2.77 C ATOM 630 CD PRO A 46 -3.935 3.539 -0.596 1.00 2.16 C ATOM 0 HA PRO A 46 -0.916 4.577 0.169 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -1.577 1.746 -0.264 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -1.439 2.553 1.285 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -3.809 1.592 0.299 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -3.713 2.914 1.445 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -4.088 3.045 -1.555 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -4.890 3.979 -0.308 1.00 2.16 H new ATOM 638 N THR A 47 0.177 2.725 -1.600 1.00 0.89 N ATOM 639 CA THR A 47 1.091 2.448 -2.672 1.00 1.13 C ATOM 640 C THR A 47 1.721 1.110 -2.464 1.00 1.14 C ATOM 641 O THR A 47 2.111 0.739 -1.362 1.00 1.87 O ATOM 642 CB THR A 47 2.195 3.511 -2.779 1.00 1.77 C ATOM 643 OG1 THR A 47 2.650 3.889 -1.470 1.00 2.46 O ATOM 644 CG2 THR A 47 1.679 4.714 -3.534 1.00 2.43 C ATOM 0 H THR A 47 0.349 2.172 -0.760 1.00 0.89 H new ATOM 0 HA THR A 47 0.519 2.461 -3.599 1.00 1.13 H new ATOM 0 HB THR A 47 3.040 3.093 -3.326 1.00 1.77 H new ATOM 0 HG1 THR A 47 3.330 3.253 -1.164 1.00 2.46 H new ATOM 0 HG21 THR A 47 2.467 5.464 -3.606 1.00 2.43 H new ATOM 0 HG22 THR A 47 1.373 4.411 -4.536 1.00 2.43 H new ATOM 0 HG23 THR A 47 0.824 5.136 -3.006 1.00 2.43 H new ATOM 652 N TRP A 48 1.759 0.396 -3.549 1.00 1.17 N ATOM 653 CA TRP A 48 2.378 -0.908 -3.628 1.00 1.56 C ATOM 654 C TRP A 48 3.854 -0.808 -3.289 1.00 1.48 C ATOM 655 O TRP A 48 4.492 -1.771 -2.872 1.00 2.04 O ATOM 656 CB TRP A 48 2.170 -1.414 -5.035 1.00 2.04 C ATOM 657 CG TRP A 48 2.816 -2.735 -5.330 1.00 2.58 C ATOM 658 CD1 TRP A 48 2.542 -3.936 -4.740 1.00 3.01 C ATOM 659 CD2 TRP A 48 3.840 -2.989 -6.297 1.00 3.21 C ATOM 660 NE1 TRP A 48 3.337 -4.918 -5.277 1.00 3.46 N ATOM 661 CE2 TRP A 48 4.142 -4.362 -6.235 1.00 3.56 C ATOM 662 CE3 TRP A 48 4.535 -2.188 -7.207 1.00 3.92 C ATOM 663 CZ2 TRP A 48 5.105 -4.950 -7.049 1.00 4.28 C ATOM 664 CZ3 TRP A 48 5.489 -2.772 -8.014 1.00 4.82 C ATOM 665 CH2 TRP A 48 5.767 -4.142 -7.930 1.00 4.88 C ATOM 0 H TRP A 48 1.352 0.706 -4.431 1.00 1.17 H new ATOM 0 HA TRP A 48 1.933 -1.600 -2.913 1.00 1.56 H new ATOM 0 HB2 TRP A 48 1.099 -1.499 -5.221 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.557 -0.672 -5.734 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.807 -4.091 -3.964 1.00 3.01 H new ATOM 0 HE1 TRP A 48 3.329 -5.901 -5.006 1.00 3.46 H new ATOM 0 HE3 TRP A 48 4.329 -1.130 -7.277 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 5.321 -6.006 -6.987 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 6.031 -2.163 -8.722 1.00 4.82 H new ATOM 0 HH2 TRP A 48 6.521 -4.569 -8.575 1.00 4.88 H new ATOM 676 N GLU A 49 4.360 0.387 -3.465 1.00 1.05 N ATOM 677 CA GLU A 49 5.727 0.712 -3.163 1.00 1.17 C ATOM 678 C GLU A 49 5.792 1.442 -1.821 1.00 1.71 C ATOM 679 O GLU A 49 4.785 1.553 -1.119 1.00 2.32 O ATOM 680 CB GLU A 49 6.274 1.595 -4.271 1.00 1.18 C ATOM 681 CG GLU A 49 6.220 0.970 -5.661 1.00 1.62 C ATOM 682 CD GLU A 49 7.389 0.056 -5.971 1.00 2.47 C ATOM 683 OE1 GLU A 49 7.896 -0.615 -5.054 1.00 2.83 O ATOM 684 OE2 GLU A 49 7.811 0.019 -7.146 1.00 3.23 O ATOM 0 H GLU A 49 3.822 1.173 -3.829 1.00 1.05 H new ATOM 0 HA GLU A 49 6.325 -0.197 -3.095 1.00 1.17 H new ATOM 0 HB2 GLU A 49 5.713 2.529 -4.284 1.00 1.18 H new ATOM 0 HB3 GLU A 49 7.309 1.848 -4.040 1.00 1.18 H new ATOM 0 HG2 GLU A 49 5.294 0.404 -5.758 1.00 1.62 H new ATOM 0 HG3 GLU A 49 6.187 1.766 -6.405 1.00 1.62 H new ATOM 691 N SER A 50 6.953 1.968 -1.476 1.00 2.14 N ATOM 692 CA SER A 50 7.150 2.565 -0.164 1.00 3.01 C ATOM 693 C SER A 50 8.162 3.726 -0.192 1.00 3.65 C ATOM 694 O SER A 50 9.323 3.564 0.177 1.00 4.13 O ATOM 695 CB SER A 50 7.602 1.449 0.766 1.00 3.48 C ATOM 696 OG SER A 50 8.892 0.963 0.425 1.00 4.11 O ATOM 0 H SER A 50 7.773 1.995 -2.083 1.00 2.14 H new ATOM 0 HA SER A 50 6.219 3.009 0.187 1.00 3.01 H new ATOM 0 HB2 SER A 50 7.612 1.814 1.793 1.00 3.48 H new ATOM 0 HB3 SER A 50 6.884 0.630 0.726 1.00 3.48 H new ATOM 0 HG SER A 50 8.845 0.481 -0.427 1.00 4.11 H new ATOM 702 N PRO A 51 7.743 4.928 -0.645 1.00 3.94 N ATOM 703 CA PRO A 51 8.642 6.087 -0.771 1.00 4.78 C ATOM 704 C PRO A 51 8.842 6.839 0.534 1.00 5.19 C ATOM 705 O PRO A 51 9.113 8.039 0.540 1.00 5.88 O ATOM 706 CB PRO A 51 7.887 6.969 -1.734 1.00 5.00 C ATOM 707 CG PRO A 51 6.483 6.738 -1.336 1.00 4.53 C ATOM 708 CD PRO A 51 6.374 5.275 -1.088 1.00 3.73 C ATOM 0 HA PRO A 51 9.643 5.788 -1.084 1.00 4.78 H new ATOM 0 HB2 PRO A 51 8.171 8.017 -1.634 1.00 5.00 H new ATOM 0 HB3 PRO A 51 8.068 6.687 -2.771 1.00 5.00 H new ATOM 0 HG2 PRO A 51 6.230 7.307 -0.441 1.00 4.53 H new ATOM 0 HG3 PRO A 51 5.796 7.055 -2.120 1.00 4.53 H new ATOM 0 HD2 PRO A 51 5.629 5.046 -0.326 1.00 3.73 H new ATOM 0 HD3 PRO A 51 6.087 4.730 -1.987 1.00 3.73 H new ATOM 716 N GLY A 52 8.678 6.136 1.624 1.00 4.95 N ATOM 717 CA GLY A 52 8.745 6.747 2.923 1.00 5.37 C ATOM 718 C GLY A 52 7.416 7.355 3.317 1.00 5.28 C ATOM 719 O GLY A 52 6.803 6.933 4.297 1.00 5.09 O ATOM 0 H GLY A 52 8.496 5.132 1.636 1.00 4.95 H new ATOM 0 HA2 GLY A 52 9.039 6.002 3.662 1.00 5.37 H new ATOM 0 HA3 GLY A 52 9.515 7.519 2.924 1.00 5.37 H new ATOM 723 N ASP A 53 6.965 8.335 2.535 1.00 5.61 N ATOM 724 CA ASP A 53 5.669 8.977 2.761 1.00 5.76 C ATOM 725 C ASP A 53 5.386 9.931 1.622 1.00 6.24 C ATOM 726 O ASP A 53 4.694 10.940 1.764 1.00 6.94 O ATOM 727 CB ASP A 53 5.633 9.719 4.108 1.00 6.35 C ATOM 728 CG ASP A 53 6.507 10.960 4.136 1.00 6.81 C ATOM 729 OD1 ASP A 53 7.711 10.850 3.828 1.00 7.03 O ATOM 730 OD2 ASP A 53 6.001 12.052 4.469 1.00 7.17 O ATOM 0 H ASP A 53 7.480 8.704 1.736 1.00 5.61 H new ATOM 0 HA ASP A 53 4.899 8.207 2.797 1.00 5.76 H new ATOM 0 HB2 ASP A 53 4.604 10.003 4.331 1.00 6.35 H new ATOM 0 HB3 ASP A 53 5.954 9.039 4.897 1.00 6.35 H new ATOM 735 N ASP A 54 5.904 9.560 0.476 1.00 5.95 N ATOM 736 CA ASP A 54 5.874 10.394 -0.706 1.00 6.46 C ATOM 737 C ASP A 54 4.824 9.857 -1.682 1.00 6.21 C ATOM 738 O ASP A 54 4.251 8.790 -1.452 1.00 6.10 O ATOM 739 CB ASP A 54 7.286 10.394 -1.305 1.00 6.67 C ATOM 740 CG ASP A 54 7.379 11.069 -2.657 1.00 7.46 C ATOM 741 OD1 ASP A 54 7.443 12.313 -2.704 1.00 8.20 O ATOM 742 OD2 ASP A 54 7.404 10.353 -3.679 1.00 7.43 O ATOM 0 H ASP A 54 6.364 8.661 0.334 1.00 5.95 H new ATOM 0 HA ASP A 54 5.591 11.420 -0.472 1.00 6.46 H new ATOM 0 HB2 ASP A 54 7.964 10.894 -0.613 1.00 6.67 H new ATOM 0 HB3 ASP A 54 7.630 9.364 -1.400 1.00 6.67 H new ATOM 747 N ALA A 55 4.552 10.599 -2.751 1.00 6.36 N ATOM 748 CA ALA A 55 3.576 10.198 -3.747 1.00 6.29 C ATOM 749 C ALA A 55 4.093 9.042 -4.605 1.00 5.69 C ATOM 750 O ALA A 55 3.352 8.493 -5.426 1.00 5.98 O ATOM 751 CB ALA A 55 3.241 11.393 -4.612 1.00 6.98 C ATOM 0 H ALA A 55 5.003 11.493 -2.947 1.00 6.36 H new ATOM 0 HA ALA A 55 2.678 9.845 -3.239 1.00 6.29 H new ATOM 0 HB1 ALA A 55 2.508 11.103 -5.365 1.00 6.98 H new ATOM 0 HB2 ALA A 55 2.828 12.188 -3.991 1.00 6.98 H new ATOM 0 HB3 ALA A 55 4.145 11.750 -5.105 1.00 6.98 H new ATOM 757 N SER A 56 5.366 8.696 -4.404 1.00 5.11 N ATOM 758 CA SER A 56 6.037 7.605 -5.107 1.00 4.68 C ATOM 759 C SER A 56 5.930 7.778 -6.625 1.00 5.01 C ATOM 760 O SER A 56 6.593 8.694 -7.157 1.00 5.17 O ATOM 761 CB SER A 56 5.519 6.227 -4.646 1.00 4.03 C ATOM 762 OG SER A 56 4.126 6.082 -4.837 1.00 4.47 O ATOM 763 OXT SER A 56 5.204 7.006 -7.279 1.00 5.51 O ATOM 0 H SER A 56 5.969 9.176 -3.736 1.00 5.11 H new ATOM 0 HA SER A 56 7.095 7.646 -4.849 1.00 4.68 H new ATOM 0 HB2 SER A 56 6.041 5.444 -5.195 1.00 4.03 H new ATOM 0 HB3 SER A 56 5.754 6.088 -3.591 1.00 4.03 H new ATOM 0 HG SER A 56 3.801 6.794 -5.427 1.00 4.47 H new TER 769 SER A 56