USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 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 47 THR OG1 : rot -129:sc= 2.36 USER MOD Set 1.2: A 50 SER OG : rot 46:sc= 0.774 USER MOD Set 2.1: A 35 HIS : no HE2:sc= -0.133 K(o=-22,f=-23!) USER MOD Set 2.2: A 40 GLN : amide:sc= -6.3! C(o=-22!,f=-14!) USER MOD Set 2.3: A 42 GLN : amide:sc= -15.6! C(o=-22!,f=-14!) USER MOD Set 3.1: A 20 ASN : amide:sc= -8.18! C(o=-7.7!,f=-5.5!) USER MOD Set 3.2: A 22 LYS NZ :NH3+ -137:sc= 0.434 (180deg=-0.29) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 1.44 (180deg=1.01) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0292) USER MOD Single : A 14 THR OG1 : rot 53:sc= 0.174 USER MOD Single : A 23 THR OG1 : rot 22:sc= -1.26 USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0615) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 154:sc= 0.589 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 -99:sc= 1.21 USER MOD Single : A 56 SER OG : rot 127:sc= -2.54! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 15.890 9.715 -5.640 1.00 6.56 N ATOM 2 CA GLY A 9 15.314 8.448 -6.155 1.00 6.19 C ATOM 3 C GLY A 9 13.979 8.133 -5.518 1.00 5.50 C ATOM 4 O GLY A 9 13.857 7.169 -4.762 1.00 5.40 O ATOM 0 HA2 GLY A 9 15.193 8.518 -7.236 1.00 6.19 H new ATOM 0 HA3 GLY A 9 16.009 7.630 -5.965 1.00 6.19 H new ATOM 10 N SER A 10 12.974 8.938 -5.835 1.00 5.28 N ATOM 11 CA SER A 10 11.657 8.803 -5.226 1.00 4.80 C ATOM 12 C SER A 10 10.810 7.727 -5.904 1.00 4.20 C ATOM 13 O SER A 10 9.600 7.886 -6.066 1.00 4.18 O ATOM 14 CB SER A 10 10.939 10.151 -5.259 1.00 5.19 C ATOM 15 OG SER A 10 11.674 11.116 -4.526 1.00 5.53 O ATOM 0 H SER A 10 13.046 9.696 -6.514 1.00 5.28 H new ATOM 0 HA SER A 10 11.798 8.486 -4.193 1.00 4.80 H new ATOM 0 HB2 SER A 10 10.819 10.482 -6.291 1.00 5.19 H new ATOM 0 HB3 SER A 10 9.939 10.049 -4.838 1.00 5.19 H new ATOM 0 HG SER A 10 11.205 11.976 -4.556 1.00 5.53 H new ATOM 21 N LYS A 11 11.448 6.642 -6.316 1.00 3.89 N ATOM 22 CA LYS A 11 10.722 5.480 -6.782 1.00 3.44 C ATOM 23 C LYS A 11 10.671 4.468 -5.646 1.00 2.92 C ATOM 24 O LYS A 11 11.710 4.011 -5.170 1.00 2.99 O ATOM 25 CB LYS A 11 11.420 4.877 -8.005 1.00 3.70 C ATOM 26 CG LYS A 11 10.488 4.543 -9.163 1.00 4.22 C ATOM 27 CD LYS A 11 9.495 3.440 -8.819 1.00 4.66 C ATOM 28 CE LYS A 11 10.196 2.129 -8.497 1.00 5.31 C ATOM 29 NZ LYS A 11 9.230 1.012 -8.315 1.00 5.84 N ATOM 0 H LYS A 11 12.463 6.546 -6.336 1.00 3.89 H new ATOM 0 HA LYS A 11 9.711 5.760 -7.077 1.00 3.44 H new ATOM 0 HB2 LYS A 11 12.179 5.576 -8.356 1.00 3.70 H new ATOM 0 HB3 LYS A 11 11.940 3.969 -7.700 1.00 3.70 H new ATOM 0 HG2 LYS A 11 9.942 5.440 -9.455 1.00 4.22 H new ATOM 0 HG3 LYS A 11 11.081 4.237 -10.025 1.00 4.22 H new ATOM 0 HD2 LYS A 11 8.891 3.748 -7.966 1.00 4.66 H new ATOM 0 HD3 LYS A 11 8.813 3.291 -9.656 1.00 4.66 H new ATOM 0 HE2 LYS A 11 10.890 1.882 -9.301 1.00 5.31 H new ATOM 0 HE3 LYS A 11 10.789 2.248 -7.590 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 9.480 0.472 -7.462 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 8.270 1.397 -8.211 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 9.264 0.385 -9.144 1.00 5.84 H new ATOM 43 N PRO A 12 9.471 4.118 -5.184 1.00 2.61 N ATOM 44 CA PRO A 12 9.288 3.167 -4.087 1.00 2.24 C ATOM 45 C PRO A 12 9.702 1.735 -4.408 1.00 1.99 C ATOM 46 O PRO A 12 9.717 1.308 -5.559 1.00 2.18 O ATOM 47 CB PRO A 12 7.798 3.243 -3.812 1.00 2.29 C ATOM 48 CG PRO A 12 7.204 3.717 -5.067 1.00 2.48 C ATOM 49 CD PRO A 12 8.188 4.684 -5.618 1.00 2.84 C ATOM 0 HA PRO A 12 9.924 3.427 -3.241 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.399 2.269 -3.529 1.00 2.29 H new ATOM 0 HB3 PRO A 12 7.583 3.926 -2.991 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.032 2.892 -5.758 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.239 4.193 -4.892 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.123 4.754 -6.704 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.034 5.688 -5.223 1.00 2.84 H new ATOM 57 N LYS A 13 10.031 1.008 -3.353 1.00 1.96 N ATOM 58 CA LYS A 13 10.426 -0.379 -3.439 1.00 2.02 C ATOM 59 C LYS A 13 9.566 -1.187 -2.481 1.00 1.82 C ATOM 60 O LYS A 13 8.952 -0.624 -1.581 1.00 1.71 O ATOM 61 CB LYS A 13 11.904 -0.551 -3.087 1.00 2.45 C ATOM 62 CG LYS A 13 12.853 0.211 -4.003 1.00 2.63 C ATOM 63 CD LYS A 13 14.285 0.153 -3.488 1.00 3.03 C ATOM 64 CE LYS A 13 14.442 0.927 -2.188 1.00 3.46 C ATOM 65 NZ LYS A 13 14.394 2.398 -2.401 1.00 3.80 N ATOM 0 H LYS A 13 10.030 1.375 -2.401 1.00 1.96 H new ATOM 0 HA LYS A 13 10.284 -0.730 -4.461 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.063 -0.221 -2.061 1.00 2.45 H new ATOM 0 HB3 LYS A 13 12.154 -1.611 -3.123 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.808 -0.210 -5.008 1.00 2.63 H new ATOM 0 HG3 LYS A 13 12.533 1.250 -4.078 1.00 2.63 H new ATOM 0 HD2 LYS A 13 14.574 -0.886 -3.331 1.00 3.03 H new ATOM 0 HD3 LYS A 13 14.960 0.562 -4.240 1.00 3.03 H new ATOM 0 HE2 LYS A 13 13.652 0.636 -1.496 1.00 3.46 H new ATOM 0 HE3 LYS A 13 15.390 0.660 -1.720 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 14.606 2.885 -1.507 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 15.097 2.668 -3.118 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 13.445 2.671 -2.727 1.00 3.80 H new ATOM 79 N THR A 14 9.526 -2.492 -2.666 1.00 2.04 N ATOM 80 CA THR A 14 8.657 -3.346 -1.867 1.00 1.99 C ATOM 81 C THR A 14 9.340 -3.727 -0.565 1.00 1.71 C ATOM 82 O THR A 14 9.881 -4.825 -0.411 1.00 1.89 O ATOM 83 CB THR A 14 8.241 -4.611 -2.637 1.00 2.44 C ATOM 84 OG1 THR A 14 9.396 -5.245 -3.201 1.00 2.91 O ATOM 85 CG2 THR A 14 7.252 -4.272 -3.742 1.00 2.87 C ATOM 0 H THR A 14 10.084 -2.988 -3.361 1.00 2.04 H new ATOM 0 HA THR A 14 7.753 -2.779 -1.644 1.00 1.99 H new ATOM 0 HB THR A 14 7.759 -5.293 -1.936 1.00 2.44 H new ATOM 0 HG1 THR A 14 10.063 -5.394 -2.499 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.973 -5.182 -4.272 1.00 2.87 H new ATOM 0 HG22 THR A 14 6.362 -3.818 -3.307 1.00 2.87 H new ATOM 0 HG23 THR A 14 7.712 -3.572 -4.440 1.00 2.87 H new ATOM 93 N ILE A 15 9.315 -2.793 0.356 1.00 1.40 N ATOM 94 CA ILE A 15 10.024 -2.898 1.598 1.00 1.21 C ATOM 95 C ILE A 15 9.091 -3.361 2.698 1.00 1.04 C ATOM 96 O ILE A 15 8.203 -2.626 3.128 1.00 1.10 O ATOM 97 CB ILE A 15 10.599 -1.521 1.942 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.086 -0.866 0.646 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.726 -1.644 2.958 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.557 0.562 0.810 1.00 1.64 C ATOM 0 H ILE A 15 8.790 -1.924 0.256 1.00 1.40 H new ATOM 0 HA ILE A 15 10.828 -3.628 1.505 1.00 1.21 H new ATOM 0 HB ILE A 15 9.829 -0.898 2.397 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.902 -1.461 0.236 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.278 -0.888 -0.085 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.119 -0.653 3.187 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.345 -2.103 3.870 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.522 -2.264 2.545 1.00 1.42 H new ATOM 0 HD11 ILE A 15 11.884 0.950 -0.154 1.00 1.64 H new ATOM 0 HD12 ILE A 15 10.738 1.174 1.188 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.388 0.592 1.514 1.00 1.64 H new ATOM 112 N VAL A 16 9.282 -4.585 3.146 1.00 0.99 N ATOM 113 CA VAL A 16 8.429 -5.138 4.172 1.00 0.91 C ATOM 114 C VAL A 16 9.008 -4.864 5.557 1.00 0.81 C ATOM 115 O VAL A 16 10.055 -5.395 5.934 1.00 0.90 O ATOM 116 CB VAL A 16 8.190 -6.656 3.964 1.00 1.08 C ATOM 117 CG1 VAL A 16 9.496 -7.413 3.807 1.00 1.44 C ATOM 118 CG2 VAL A 16 7.361 -7.241 5.100 1.00 1.52 C ATOM 0 H VAL A 16 10.017 -5.211 2.817 1.00 0.99 H new ATOM 0 HA VAL A 16 7.460 -4.644 4.097 1.00 0.91 H new ATOM 0 HB VAL A 16 7.628 -6.771 3.037 1.00 1.08 H new ATOM 0 HG11 VAL A 16 9.287 -8.473 3.663 1.00 1.44 H new ATOM 0 HG12 VAL A 16 10.037 -7.029 2.942 1.00 1.44 H new ATOM 0 HG13 VAL A 16 10.103 -7.281 4.703 1.00 1.44 H new ATOM 0 HG21 VAL A 16 7.209 -8.307 4.928 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.885 -7.097 6.045 1.00 1.52 H new ATOM 0 HG23 VAL A 16 6.395 -6.739 5.141 1.00 1.52 H new ATOM 128 N LEU A 17 8.340 -3.993 6.291 1.00 0.74 N ATOM 129 CA LEU A 17 8.657 -3.782 7.684 1.00 0.79 C ATOM 130 C LEU A 17 7.964 -4.869 8.489 1.00 0.84 C ATOM 131 O LEU A 17 6.840 -5.244 8.148 1.00 0.87 O ATOM 132 CB LEU A 17 8.225 -2.384 8.138 1.00 0.86 C ATOM 133 CG LEU A 17 8.929 -1.229 7.441 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.179 -0.817 6.181 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.098 -0.053 8.387 1.00 1.27 C ATOM 0 H LEU A 17 7.572 -3.420 5.940 1.00 0.74 H new ATOM 0 HA LEU A 17 9.734 -3.840 7.840 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.151 -2.283 7.978 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.397 -2.299 9.211 1.00 0.86 H new ATOM 0 HG LEU A 17 9.922 -1.565 7.142 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.702 0.010 5.701 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.129 -1.662 5.495 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.169 -0.504 6.445 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.604 0.762 7.868 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.119 0.285 8.726 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.693 -0.360 9.247 1.00 1.27 H new ATOM 147 N PRO A 18 8.619 -5.354 9.568 1.00 1.02 N ATOM 148 CA PRO A 18 8.297 -6.595 10.269 1.00 1.21 C ATOM 149 C PRO A 18 6.940 -7.241 9.863 1.00 1.32 C ATOM 150 O PRO A 18 6.932 -7.978 8.873 1.00 2.22 O ATOM 151 CB PRO A 18 8.426 -6.146 11.722 1.00 1.49 C ATOM 152 CG PRO A 18 9.529 -5.122 11.705 1.00 1.52 C ATOM 153 CD PRO A 18 9.723 -4.688 10.263 1.00 1.20 C ATOM 0 HA PRO A 18 8.949 -7.434 10.026 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.493 -5.718 12.089 1.00 1.49 H new ATOM 0 HB3 PRO A 18 8.672 -6.983 12.376 1.00 1.49 H new ATOM 0 HG2 PRO A 18 9.270 -4.268 12.331 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.451 -5.544 12.106 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.672 -3.604 10.157 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.692 -5.001 9.874 1.00 1.20 H new ATOM 161 N PRO A 19 5.779 -7.043 10.548 1.00 0.98 N ATOM 162 CA PRO A 19 4.515 -7.533 10.027 1.00 0.97 C ATOM 163 C PRO A 19 3.545 -6.424 9.617 1.00 0.94 C ATOM 164 O PRO A 19 2.391 -6.694 9.285 1.00 1.54 O ATOM 165 CB PRO A 19 3.978 -8.264 11.249 1.00 1.27 C ATOM 166 CG PRO A 19 4.443 -7.430 12.414 1.00 1.76 C ATOM 167 CD PRO A 19 5.558 -6.533 11.909 1.00 1.60 C ATOM 0 HA PRO A 19 4.634 -8.124 9.119 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.891 -8.339 11.222 1.00 1.27 H new ATOM 0 HB3 PRO A 19 4.366 -9.281 11.307 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.622 -6.835 12.813 1.00 1.76 H new ATOM 0 HG3 PRO A 19 4.799 -8.066 13.225 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.266 -5.483 11.907 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.454 -6.613 12.524 1.00 1.60 H new ATOM 175 N ASN A 20 4.016 -5.184 9.610 1.00 0.62 N ATOM 176 CA ASN A 20 3.156 -4.041 9.354 1.00 0.54 C ATOM 177 C ASN A 20 3.983 -2.812 9.078 1.00 0.37 C ATOM 178 O ASN A 20 5.158 -2.936 8.748 1.00 0.39 O ATOM 179 CB ASN A 20 2.224 -3.777 10.527 1.00 0.74 C ATOM 180 CG ASN A 20 0.786 -3.872 10.132 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.405 -4.679 9.290 1.00 1.61 O ATOM 182 ND2 ASN A 20 -0.017 -3.024 10.724 1.00 1.10 N ATOM 0 H ASN A 20 4.993 -4.946 9.780 1.00 0.62 H new ATOM 0 HA ASN A 20 2.551 -4.273 8.478 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.430 -4.494 11.322 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.424 -2.785 10.933 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -1.010 -3.014 10.491 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.351 -2.373 11.418 1.00 1.10 H new ATOM 189 N TRP A 21 3.351 -1.634 9.204 1.00 0.30 N ATOM 190 CA TRP A 21 4.035 -0.343 8.962 1.00 0.28 C ATOM 191 C TRP A 21 4.315 -0.173 7.469 1.00 0.26 C ATOM 192 O TRP A 21 4.983 0.744 7.010 1.00 0.40 O ATOM 193 CB TRP A 21 5.324 -0.363 9.736 1.00 0.37 C ATOM 194 CG TRP A 21 6.004 0.966 9.952 1.00 0.66 C ATOM 195 CD1 TRP A 21 5.884 2.102 9.204 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.911 1.287 11.015 1.00 1.47 C ATOM 197 NE1 TRP A 21 6.664 3.100 9.725 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.303 2.628 10.838 1.00 1.59 C ATOM 199 CE3 TRP A 21 7.430 0.570 12.097 1.00 2.49 C ATOM 200 CZ2 TRP A 21 8.191 3.264 11.701 1.00 2.36 C ATOM 201 CZ3 TRP A 21 8.310 1.203 12.954 1.00 3.35 C ATOM 202 CH2 TRP A 21 8.683 2.540 12.751 1.00 3.20 C ATOM 0 H TRP A 21 2.371 -1.544 9.471 1.00 0.30 H new ATOM 0 HA TRP A 21 3.411 0.491 9.284 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.128 -0.808 10.712 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.021 -1.022 9.219 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.262 2.200 8.326 1.00 1.26 H new ATOM 0 HE1 TRP A 21 6.754 4.042 9.345 1.00 1.47 H new ATOM 0 HE3 TRP A 21 7.148 -0.460 12.260 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.481 4.293 11.546 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 8.717 0.660 13.794 1.00 3.35 H new ATOM 0 HH2 TRP A 21 9.373 3.007 13.438 1.00 3.20 H new ATOM 213 N LYS A 22 3.753 -1.079 6.738 1.00 0.25 N ATOM 214 CA LYS A 22 4.063 -1.251 5.326 1.00 0.30 C ATOM 215 C LYS A 22 2.869 -1.042 4.401 1.00 0.32 C ATOM 216 O LYS A 22 1.751 -0.763 4.837 1.00 0.31 O ATOM 217 CB LYS A 22 4.599 -2.649 5.109 1.00 0.40 C ATOM 218 CG LYS A 22 3.951 -3.642 6.019 1.00 0.42 C ATOM 219 CD LYS A 22 4.011 -5.046 5.429 1.00 0.61 C ATOM 220 CE LYS A 22 3.415 -6.098 6.354 1.00 1.05 C ATOM 221 NZ LYS A 22 1.933 -5.976 6.495 1.00 1.39 N ATOM 0 H LYS A 22 3.057 -1.735 7.092 1.00 0.25 H new ATOM 0 HA LYS A 22 4.797 -0.486 5.074 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.434 -2.944 4.073 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.676 -2.654 5.274 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.448 -3.630 6.989 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.912 -3.360 6.190 1.00 0.42 H new ATOM 0 HD2 LYS A 22 3.477 -5.059 4.479 1.00 0.61 H new ATOM 0 HD3 LYS A 22 5.049 -5.302 5.215 1.00 0.61 H new ATOM 0 HE2 LYS A 22 3.658 -7.090 5.972 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.877 -6.013 7.338 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.668 -6.099 7.493 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 1.630 -5.036 6.170 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.468 -6.708 5.920 1.00 1.39 H new ATOM 235 N THR A 23 3.150 -1.207 3.115 1.00 0.43 N ATOM 236 CA THR A 23 2.188 -1.126 2.055 1.00 0.49 C ATOM 237 C THR A 23 2.219 -2.412 1.266 1.00 0.56 C ATOM 238 O THR A 23 3.274 -2.884 0.844 1.00 0.74 O ATOM 239 CB THR A 23 2.512 0.024 1.106 1.00 0.69 C ATOM 240 OG1 THR A 23 3.815 -0.161 0.541 1.00 0.83 O ATOM 241 CG2 THR A 23 2.476 1.337 1.841 1.00 0.74 C ATOM 0 H THR A 23 4.093 -1.408 2.783 1.00 0.43 H new ATOM 0 HA THR A 23 1.205 -0.958 2.496 1.00 0.49 H new ATOM 0 HB THR A 23 1.765 0.036 0.312 1.00 0.69 H new ATOM 0 HG1 THR A 23 4.065 -1.107 0.597 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.709 2.147 1.150 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.482 1.492 2.260 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.211 1.324 2.646 1.00 0.74 H new ATOM 249 N ALA A 24 1.071 -2.985 1.122 1.00 0.52 N ATOM 250 CA ALA A 24 0.893 -4.193 0.346 1.00 0.64 C ATOM 251 C ALA A 24 -0.483 -4.214 -0.279 1.00 0.47 C ATOM 252 O ALA A 24 -1.359 -3.449 0.122 1.00 0.34 O ATOM 253 CB ALA A 24 1.055 -5.403 1.225 1.00 0.84 C ATOM 0 H ALA A 24 0.211 -2.632 1.541 1.00 0.52 H new ATOM 0 HA ALA A 24 1.648 -4.212 -0.440 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.919 -6.306 0.630 1.00 0.84 H new ATOM 0 HB2 ALA A 24 2.053 -5.404 1.662 1.00 0.84 H new ATOM 0 HB3 ALA A 24 0.310 -5.377 2.021 1.00 0.84 H new ATOM 259 N ARG A 25 -0.681 -5.076 -1.261 1.00 0.55 N ATOM 260 CA ARG A 25 -2.011 -5.298 -1.791 1.00 0.43 C ATOM 261 C ARG A 25 -2.491 -6.669 -1.413 1.00 0.53 C ATOM 262 O ARG A 25 -1.720 -7.632 -1.378 1.00 0.70 O ATOM 263 CB ARG A 25 -2.117 -5.223 -3.302 1.00 0.47 C ATOM 264 CG ARG A 25 -1.287 -4.176 -3.990 1.00 1.25 C ATOM 265 CD ARG A 25 -1.437 -4.341 -5.488 1.00 1.32 C ATOM 266 NE ARG A 25 -0.735 -3.298 -6.242 1.00 1.83 N ATOM 267 CZ ARG A 25 -1.313 -2.436 -7.084 1.00 2.11 C ATOM 268 NH1 ARG A 25 -2.628 -2.421 -7.253 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.558 -1.580 -7.759 1.00 2.82 N ATOM 0 H ARG A 25 0.055 -5.627 -1.702 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.609 -4.494 -1.362 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.843 -6.196 -3.710 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -3.162 -5.052 -3.561 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.608 -3.180 -3.686 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.240 -4.275 -3.702 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -1.054 -5.318 -5.783 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -2.495 -4.322 -5.748 1.00 1.32 H new ATOM 0 HE ARG A 25 0.274 -3.224 -6.114 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -3.216 -3.075 -6.736 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -3.051 -1.756 -7.900 1.00 2.05 H new ATOM 0 HH21 ARG A 25 0.454 -1.584 -7.633 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -0.989 -0.918 -8.404 1.00 2.82 H new ATOM 283 N ASP A 26 -3.758 -6.745 -1.117 1.00 0.53 N ATOM 284 CA ASP A 26 -4.444 -8.013 -1.070 1.00 0.71 C ATOM 285 C ASP A 26 -4.420 -8.558 -2.496 1.00 0.69 C ATOM 286 O ASP A 26 -4.453 -7.770 -3.444 1.00 0.61 O ATOM 287 CB ASP A 26 -5.878 -7.788 -0.584 1.00 0.85 C ATOM 288 CG ASP A 26 -6.534 -9.039 -0.045 1.00 1.23 C ATOM 289 OD1 ASP A 26 -7.172 -9.768 -0.828 1.00 1.52 O ATOM 290 OD2 ASP A 26 -6.431 -9.284 1.176 1.00 2.02 O ATOM 0 H ASP A 26 -4.344 -5.938 -0.902 1.00 0.53 H new ATOM 0 HA ASP A 26 -3.974 -8.719 -0.385 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -5.874 -7.025 0.194 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.476 -7.400 -1.408 1.00 0.85 H new ATOM 295 N PRO A 27 -4.318 -9.897 -2.671 1.00 0.85 N ATOM 296 CA PRO A 27 -4.126 -10.559 -3.982 1.00 0.94 C ATOM 297 C PRO A 27 -5.066 -10.068 -5.087 1.00 0.88 C ATOM 298 O PRO A 27 -4.850 -10.354 -6.266 1.00 0.96 O ATOM 299 CB PRO A 27 -4.394 -12.044 -3.690 1.00 1.17 C ATOM 300 CG PRO A 27 -4.921 -12.094 -2.292 1.00 1.32 C ATOM 301 CD PRO A 27 -4.357 -10.894 -1.596 1.00 1.03 C ATOM 0 HA PRO A 27 -3.129 -10.343 -4.366 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.115 -12.457 -4.395 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -3.481 -12.632 -3.785 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.011 -12.073 -2.285 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -4.616 -13.014 -1.793 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -4.986 -10.572 -0.766 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -3.366 -11.090 -1.187 1.00 1.03 H new ATOM 309 N GLU A 28 -6.100 -9.339 -4.704 1.00 0.80 N ATOM 310 CA GLU A 28 -7.072 -8.816 -5.640 1.00 0.83 C ATOM 311 C GLU A 28 -6.544 -7.583 -6.383 1.00 0.68 C ATOM 312 O GLU A 28 -7.175 -7.111 -7.327 1.00 0.75 O ATOM 313 CB GLU A 28 -8.355 -8.473 -4.891 1.00 0.95 C ATOM 314 CG GLU A 28 -8.104 -7.851 -3.528 1.00 0.92 C ATOM 315 CD GLU A 28 -9.386 -7.451 -2.830 1.00 1.13 C ATOM 316 OE1 GLU A 28 -10.043 -8.325 -2.227 1.00 1.39 O ATOM 317 OE2 GLU A 28 -9.753 -6.265 -2.896 1.00 1.32 O ATOM 0 H GLU A 28 -6.287 -9.094 -3.732 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.272 -9.582 -6.389 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.947 -7.785 -5.494 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.948 -9.379 -4.766 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.559 -8.559 -2.903 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.468 -6.974 -3.644 1.00 0.92 H new ATOM 324 N GLY A 29 -5.397 -7.050 -5.954 1.00 0.56 N ATOM 325 CA GLY A 29 -4.825 -5.915 -6.636 1.00 0.58 C ATOM 326 C GLY A 29 -5.170 -4.613 -5.952 1.00 0.52 C ATOM 327 O GLY A 29 -4.947 -3.535 -6.499 1.00 0.67 O ATOM 0 H GLY A 29 -4.864 -7.387 -5.152 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.742 -6.026 -6.679 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -5.184 -5.891 -7.665 1.00 0.58 H new ATOM 331 N LYS A 30 -5.723 -4.707 -4.757 1.00 0.43 N ATOM 332 CA LYS A 30 -6.065 -3.517 -3.991 1.00 0.50 C ATOM 333 C LYS A 30 -5.049 -3.305 -2.897 1.00 0.41 C ATOM 334 O LYS A 30 -4.805 -4.186 -2.075 1.00 0.38 O ATOM 335 CB LYS A 30 -7.471 -3.620 -3.395 1.00 0.66 C ATOM 336 CG LYS A 30 -8.583 -3.774 -4.421 1.00 1.36 C ATOM 337 CD LYS A 30 -8.682 -2.571 -5.347 1.00 1.78 C ATOM 338 CE LYS A 30 -9.966 -2.601 -6.166 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.124 -3.870 -6.924 1.00 3.08 N ATOM 0 H LYS A 30 -5.945 -5.589 -4.295 1.00 0.43 H new ATOM 0 HA LYS A 30 -6.054 -2.662 -4.667 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.502 -4.471 -2.715 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.665 -2.728 -2.799 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -8.407 -4.672 -5.013 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -9.533 -3.913 -3.906 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.646 -1.654 -4.759 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -7.822 -2.554 -6.017 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -10.820 -2.468 -5.502 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.970 -1.762 -6.862 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -10.894 -3.768 -7.616 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.238 -4.089 -7.422 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.351 -4.642 -6.265 1.00 3.08 H new ATOM 353 N ILE A 31 -4.461 -2.134 -2.901 1.00 0.47 N ATOM 354 CA ILE A 31 -3.361 -1.826 -2.020 1.00 0.42 C ATOM 355 C ILE A 31 -3.880 -1.191 -0.738 1.00 0.44 C ATOM 356 O ILE A 31 -4.921 -0.535 -0.733 1.00 0.58 O ATOM 357 CB ILE A 31 -2.352 -0.915 -2.747 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.989 -0.905 -2.037 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.897 0.498 -2.911 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.872 0.089 -0.911 1.00 0.49 C ATOM 0 H ILE A 31 -4.732 -1.367 -3.516 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.842 -2.744 -1.743 1.00 0.42 H new ATOM 0 HB ILE A 31 -2.201 -1.329 -3.744 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.792 -1.903 -1.645 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.213 -0.693 -2.773 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.161 1.114 -3.427 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.818 0.468 -3.494 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.103 0.925 -1.929 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.123 0.024 -0.470 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.033 1.096 -1.296 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.621 -0.133 -0.151 1.00 0.49 H new ATOM 372 N TYR A 32 -3.150 -1.395 0.341 1.00 0.38 N ATOM 373 CA TYR A 32 -3.576 -0.976 1.654 1.00 0.45 C ATOM 374 C TYR A 32 -2.349 -0.549 2.414 1.00 0.39 C ATOM 375 O TYR A 32 -1.232 -0.938 2.068 1.00 0.41 O ATOM 376 CB TYR A 32 -4.270 -2.118 2.416 1.00 0.57 C ATOM 377 CG TYR A 32 -5.523 -2.660 1.761 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.714 -1.947 1.789 1.00 2.19 C ATOM 379 CD2 TYR A 32 -5.511 -3.894 1.124 1.00 1.26 C ATOM 380 CE1 TYR A 32 -7.859 -2.448 1.199 1.00 3.16 C ATOM 381 CE2 TYR A 32 -6.651 -4.403 0.535 1.00 2.20 C ATOM 382 CZ TYR A 32 -7.821 -3.676 0.573 1.00 3.15 C ATOM 383 OH TYR A 32 -8.958 -4.182 -0.011 1.00 4.14 O ATOM 0 H TYR A 32 -2.241 -1.858 0.327 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.293 -0.161 1.556 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.560 -2.936 2.539 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.525 -1.765 3.415 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.746 -0.985 2.280 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.595 -4.465 1.089 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.778 -1.881 1.228 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -6.626 -5.366 0.047 1.00 2.20 H new ATOM 0 HH TYR A 32 -8.760 -5.055 -0.409 1.00 4.14 H new ATOM 393 N TYR A 33 -2.530 0.233 3.446 1.00 0.39 N ATOM 394 CA TYR A 33 -1.431 0.625 4.248 1.00 0.35 C ATOM 395 C TYR A 33 -1.647 0.035 5.609 1.00 0.35 C ATOM 396 O TYR A 33 -2.774 -0.140 6.048 1.00 0.52 O ATOM 397 CB TYR A 33 -1.349 2.139 4.371 1.00 0.46 C ATOM 398 CG TYR A 33 0.008 2.683 4.765 1.00 1.36 C ATOM 399 CD1 TYR A 33 0.437 2.650 6.082 1.00 2.20 C ATOM 400 CD2 TYR A 33 0.863 3.222 3.816 1.00 1.95 C ATOM 401 CE1 TYR A 33 1.679 3.144 6.443 1.00 3.32 C ATOM 402 CE2 TYR A 33 2.102 3.716 4.167 1.00 3.01 C ATOM 403 CZ TYR A 33 2.496 3.687 5.499 1.00 3.65 C ATOM 404 OH TYR A 33 3.737 4.177 5.835 1.00 4.80 O ATOM 0 H TYR A 33 -3.433 0.604 3.740 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.503 0.277 3.795 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.636 2.581 3.417 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -2.082 2.468 5.108 1.00 0.46 H new ATOM 0 HD1 TYR A 33 -0.209 2.232 6.840 1.00 2.20 H new ATOM 0 HD2 TYR A 33 0.553 3.256 2.782 1.00 1.95 H new ATOM 0 HE1 TYR A 33 2.000 3.099 7.473 1.00 3.32 H new ATOM 0 HE2 TYR A 33 2.760 4.122 3.413 1.00 3.01 H new ATOM 0 HH TYR A 33 4.327 4.137 5.054 1.00 4.80 H new ATOM 414 N TYR A 34 -0.582 -0.256 6.259 1.00 0.31 N ATOM 415 CA TYR A 34 -0.635 -0.798 7.596 1.00 0.39 C ATOM 416 C TYR A 34 0.379 -0.101 8.478 1.00 0.28 C ATOM 417 O TYR A 34 1.447 0.257 8.013 1.00 0.42 O ATOM 418 CB TYR A 34 -0.340 -2.298 7.563 1.00 0.68 C ATOM 419 CG TYR A 34 -1.395 -3.138 6.880 1.00 0.95 C ATOM 420 CD1 TYR A 34 -2.468 -3.644 7.597 1.00 1.52 C ATOM 421 CD2 TYR A 34 -1.307 -3.439 5.526 1.00 1.05 C ATOM 422 CE1 TYR A 34 -3.430 -4.422 6.988 1.00 1.98 C ATOM 423 CE2 TYR A 34 -2.268 -4.217 4.907 1.00 1.42 C ATOM 424 CZ TYR A 34 -3.326 -4.706 5.644 1.00 1.86 C ATOM 425 OH TYR A 34 -4.282 -5.486 5.037 1.00 2.36 O ATOM 0 H TYR A 34 0.361 -0.131 5.892 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.634 -0.637 8.001 1.00 0.39 H new ATOM 0 HB2 TYR A 34 0.613 -2.455 7.057 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -0.220 -2.653 8.587 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -2.552 -3.425 8.651 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -0.476 -3.060 4.949 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -4.260 -4.807 7.562 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -2.191 -4.440 3.853 1.00 1.42 H new ATOM 0 HH TYR A 34 -4.064 -5.591 4.087 1.00 2.36 H new ATOM 435 N HIS A 35 0.036 0.134 9.735 1.00 0.29 N ATOM 436 CA HIS A 35 1.025 0.588 10.711 1.00 0.36 C ATOM 437 C HIS A 35 1.082 -0.377 11.887 1.00 0.37 C ATOM 438 O HIS A 35 0.057 -0.705 12.477 1.00 0.38 O ATOM 439 CB HIS A 35 0.716 1.993 11.230 1.00 0.56 C ATOM 440 CG HIS A 35 1.259 3.115 10.396 1.00 0.85 C ATOM 441 ND1 HIS A 35 0.519 4.229 10.073 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.489 3.319 9.871 1.00 1.51 C ATOM 443 CE1 HIS A 35 1.270 5.070 9.390 1.00 1.86 C ATOM 444 NE2 HIS A 35 2.472 4.543 9.254 1.00 1.93 N ATOM 0 H HIS A 35 -0.908 0.021 10.104 1.00 0.29 H new ATOM 0 HA HIS A 35 1.989 0.618 10.202 1.00 0.36 H new ATOM 0 HB2 HIS A 35 -0.366 2.106 11.303 1.00 0.56 H new ATOM 0 HB3 HIS A 35 1.115 2.086 12.240 1.00 0.56 H new ATOM 0 HD1 HIS A 35 -0.458 4.381 10.323 1.00 1.43 H new ATOM 0 HD2 HIS A 35 3.329 2.643 9.928 1.00 1.51 H new ATOM 0 HE1 HIS A 35 0.955 6.029 9.006 1.00 1.86 H new ATOM 453 N VAL A 36 2.291 -0.840 12.196 1.00 0.45 N ATOM 454 CA VAL A 36 2.522 -1.820 13.269 1.00 0.57 C ATOM 455 C VAL A 36 1.949 -1.373 14.621 1.00 0.68 C ATOM 456 O VAL A 36 1.598 -2.208 15.450 1.00 0.77 O ATOM 457 CB VAL A 36 4.031 -2.123 13.470 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.230 -3.313 14.398 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.748 -2.369 12.152 1.00 0.66 C ATOM 0 H VAL A 36 3.142 -0.550 11.713 1.00 0.45 H new ATOM 0 HA VAL A 36 2.001 -2.718 12.938 1.00 0.57 H new ATOM 0 HB VAL A 36 4.469 -1.236 13.928 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.296 -3.504 14.522 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.785 -3.095 15.369 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.751 -4.193 13.969 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.801 -2.577 12.344 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.296 -3.222 11.646 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.662 -1.485 11.520 1.00 0.66 H new ATOM 469 N ILE A 37 1.829 -0.065 14.821 1.00 0.71 N ATOM 470 CA ILE A 37 1.474 0.493 16.132 1.00 0.86 C ATOM 471 C ILE A 37 0.170 -0.078 16.686 1.00 0.81 C ATOM 472 O ILE A 37 0.126 -0.606 17.797 1.00 0.96 O ATOM 473 CB ILE A 37 1.324 2.030 16.044 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.527 2.436 14.789 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.689 2.697 16.054 1.00 1.15 C ATOM 476 CD1 ILE A 37 0.238 3.918 14.700 1.00 1.13 C ATOM 0 H ILE A 37 1.972 0.635 14.093 1.00 0.71 H new ATOM 0 HA ILE A 37 2.286 0.218 16.805 1.00 0.86 H new ATOM 0 HB ILE A 37 0.767 2.369 16.918 1.00 0.95 H new ATOM 0 HG12 ILE A 37 1.083 2.130 13.903 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.417 1.890 14.777 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.566 3.778 15.991 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.211 2.444 16.977 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.271 2.348 15.201 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.326 4.125 13.790 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.346 4.228 15.567 1.00 1.13 H new ATOM 0 HD13 ILE A 37 1.177 4.471 14.679 1.00 1.13 H new ATOM 488 N THR A 38 -0.874 0.006 15.896 1.00 0.66 N ATOM 489 CA THR A 38 -2.180 -0.483 16.280 1.00 0.68 C ATOM 490 C THR A 38 -2.521 -1.654 15.386 1.00 0.66 C ATOM 491 O THR A 38 -3.594 -2.253 15.481 1.00 0.76 O ATOM 492 CB THR A 38 -3.244 0.631 16.144 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.716 1.858 16.671 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.525 0.274 16.889 1.00 1.09 C ATOM 0 H THR A 38 -0.843 0.418 14.963 1.00 0.66 H new ATOM 0 HA THR A 38 -2.168 -0.797 17.324 1.00 0.68 H new ATOM 0 HB THR A 38 -3.485 0.743 15.087 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.387 2.567 16.585 1.00 1.11 H new ATOM 0 HG21 THR A 38 -5.250 1.079 16.772 1.00 1.09 H new ATOM 0 HG22 THR A 38 -4.938 -0.649 16.481 1.00 1.09 H new ATOM 0 HG23 THR A 38 -4.304 0.136 17.947 1.00 1.09 H new ATOM 502 N ARG A 39 -1.564 -1.966 14.508 1.00 0.61 N ATOM 503 CA ARG A 39 -1.771 -2.924 13.438 1.00 0.71 C ATOM 504 C ARG A 39 -2.888 -2.403 12.545 1.00 0.71 C ATOM 505 O ARG A 39 -3.660 -3.153 11.951 1.00 0.92 O ATOM 506 CB ARG A 39 -2.066 -4.293 14.038 1.00 0.96 C ATOM 507 CG ARG A 39 -1.004 -4.687 15.050 1.00 1.07 C ATOM 508 CD ARG A 39 -1.488 -5.787 15.977 1.00 1.47 C ATOM 509 NE ARG A 39 -0.438 -6.239 16.891 1.00 2.18 N ATOM 510 CZ ARG A 39 -0.631 -6.478 18.190 1.00 2.79 C ATOM 511 NH1 ARG A 39 -1.808 -6.222 18.746 1.00 2.77 N ATOM 512 NH2 ARG A 39 0.363 -6.937 18.940 1.00 3.79 N ATOM 0 H ARG A 39 -0.629 -1.559 14.525 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.881 -3.042 12.820 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -3.044 -4.280 14.519 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.111 -5.039 13.245 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.109 -5.021 14.526 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.721 -3.814 15.638 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -2.339 -5.426 16.554 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -1.840 -6.631 15.384 1.00 1.47 H new ATOM 0 HE ARG A 39 0.498 -6.380 16.512 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -2.567 -5.842 18.181 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -1.954 -6.405 19.739 1.00 2.77 H new ATOM 0 HH21 ARG A 39 1.278 -7.108 18.524 1.00 3.79 H new ATOM 0 HH22 ARG A 39 0.211 -7.118 19.932 1.00 3.79 H new ATOM 526 N GLN A 40 -2.907 -1.076 12.449 1.00 0.58 N ATOM 527 CA GLN A 40 -3.967 -0.336 11.806 1.00 0.73 C ATOM 528 C GLN A 40 -3.854 -0.323 10.318 1.00 0.81 C ATOM 529 O GLN A 40 -2.778 -0.468 9.739 1.00 0.69 O ATOM 530 CB GLN A 40 -4.030 1.098 12.319 1.00 0.75 C ATOM 531 CG GLN A 40 -2.683 1.753 12.421 1.00 0.66 C ATOM 532 CD GLN A 40 -2.499 2.850 11.397 1.00 0.83 C ATOM 533 OE1 GLN A 40 -1.750 3.800 11.602 1.00 0.96 O ATOM 534 NE2 GLN A 40 -3.211 2.730 10.297 1.00 0.92 N ATOM 0 H GLN A 40 -2.168 -0.482 12.826 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.888 -0.859 12.064 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.663 1.686 11.655 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.505 1.105 13.300 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.558 2.168 13.421 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.905 1.001 12.288 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -3.821 1.922 10.170 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -3.153 3.445 9.572 1.00 0.92 H new ATOM 543 N THR A 41 -5.002 -0.130 9.731 1.00 1.04 N ATOM 544 CA THR A 41 -5.147 -0.052 8.301 1.00 1.19 C ATOM 545 C THR A 41 -5.972 1.172 7.924 1.00 1.50 C ATOM 546 O THR A 41 -6.749 1.669 8.735 1.00 1.70 O ATOM 547 CB THR A 41 -5.824 -1.311 7.754 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.426 -2.460 8.519 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.417 -1.498 6.313 1.00 1.56 C ATOM 0 H THR A 41 -5.879 -0.020 10.240 1.00 1.04 H new ATOM 0 HA THR A 41 -4.152 0.031 7.863 1.00 1.19 H new ATOM 0 HB THR A 41 -6.906 -1.200 7.825 1.00 1.56 H new ATOM 0 HG1 THR A 41 -4.711 -2.936 8.047 1.00 1.60 H new ATOM 0 HG21 THR A 41 -5.894 -2.393 5.913 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.728 -0.630 5.731 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.334 -1.606 6.252 1.00 1.56 H new ATOM 557 N GLN A 42 -5.792 1.667 6.706 1.00 1.61 N ATOM 558 CA GLN A 42 -6.491 2.851 6.258 1.00 2.03 C ATOM 559 C GLN A 42 -7.156 2.563 4.927 1.00 2.31 C ATOM 560 O GLN A 42 -6.790 1.619 4.228 1.00 2.17 O ATOM 561 CB GLN A 42 -5.528 4.046 6.108 1.00 1.99 C ATOM 562 CG GLN A 42 -4.629 4.291 7.318 1.00 1.87 C ATOM 563 CD GLN A 42 -3.308 3.545 7.234 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.300 3.954 7.810 1.00 1.50 O ATOM 565 NE2 GLN A 42 -3.310 2.460 6.491 1.00 0.99 N ATOM 0 H GLN A 42 -5.164 1.260 6.013 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.241 3.113 7.004 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -4.900 3.883 5.232 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -6.113 4.946 5.918 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -4.432 5.359 7.408 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -5.155 3.987 8.223 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -4.169 2.158 6.032 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.452 1.921 6.374 1.00 0.99 H new ATOM 574 N TRP A 43 -8.130 3.383 4.598 1.00 2.83 N ATOM 575 CA TRP A 43 -8.887 3.240 3.364 1.00 3.22 C ATOM 576 C TRP A 43 -8.140 3.864 2.201 1.00 3.14 C ATOM 577 O TRP A 43 -8.426 3.597 1.033 1.00 3.36 O ATOM 578 CB TRP A 43 -10.238 3.911 3.520 1.00 3.86 C ATOM 579 CG TRP A 43 -11.277 3.017 4.125 1.00 4.23 C ATOM 580 CD1 TRP A 43 -11.463 2.760 5.453 1.00 4.68 C ATOM 581 CD2 TRP A 43 -12.264 2.251 3.426 1.00 4.55 C ATOM 582 NE1 TRP A 43 -12.510 1.887 5.621 1.00 5.03 N ATOM 583 CE2 TRP A 43 -13.017 1.560 4.392 1.00 4.98 C ATOM 584 CE3 TRP A 43 -12.587 2.084 2.075 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -14.072 0.717 4.054 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -13.633 1.246 1.740 1.00 5.64 C ATOM 587 CH2 TRP A 43 -14.363 0.572 2.726 1.00 5.89 C ATOM 0 H TRP A 43 -8.423 4.170 5.176 1.00 2.83 H new ATOM 0 HA TRP A 43 -9.023 2.178 3.159 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.125 4.799 4.142 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -10.583 4.249 2.543 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -10.873 3.181 6.254 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.854 1.539 6.516 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -12.029 2.601 1.308 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -14.639 0.197 4.812 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -13.892 1.109 0.700 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -15.174 -0.077 2.431 1.00 5.89 H new ATOM 598 N ASP A 44 -7.213 4.722 2.562 1.00 2.95 N ATOM 599 CA ASP A 44 -6.345 5.408 1.609 1.00 3.01 C ATOM 600 C ASP A 44 -5.315 4.442 1.022 1.00 2.38 C ATOM 601 O ASP A 44 -4.438 3.947 1.737 1.00 1.93 O ATOM 602 CB ASP A 44 -5.644 6.574 2.316 1.00 3.23 C ATOM 603 CG ASP A 44 -4.736 7.374 1.404 1.00 3.54 C ATOM 604 OD1 ASP A 44 -5.251 8.223 0.648 1.00 3.97 O ATOM 605 OD2 ASP A 44 -3.503 7.189 1.474 1.00 3.59 O ATOM 0 H ASP A 44 -7.032 4.972 3.534 1.00 2.95 H new ATOM 0 HA ASP A 44 -6.949 5.792 0.787 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -6.398 7.238 2.739 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -5.058 6.185 3.149 1.00 3.23 H new ATOM 610 N PRO A 45 -5.425 4.146 -0.282 1.00 2.70 N ATOM 611 CA PRO A 45 -4.543 3.227 -0.984 1.00 2.44 C ATOM 612 C PRO A 45 -3.408 3.943 -1.732 1.00 1.68 C ATOM 613 O PRO A 45 -3.614 4.479 -2.825 1.00 2.18 O ATOM 614 CB PRO A 45 -5.504 2.562 -1.973 1.00 3.51 C ATOM 615 CG PRO A 45 -6.633 3.537 -2.179 1.00 4.20 C ATOM 616 CD PRO A 45 -6.445 4.668 -1.192 1.00 3.68 C ATOM 0 HA PRO A 45 -4.030 2.540 -0.311 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -5.002 2.342 -2.915 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.874 1.615 -1.580 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -6.630 3.916 -3.201 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.595 3.048 -2.023 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -6.116 5.583 -1.685 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -7.371 4.904 -0.668 1.00 3.68 H new ATOM 624 N PRO A 46 -2.194 3.959 -1.159 1.00 1.32 N ATOM 625 CA PRO A 46 -1.048 4.644 -1.754 1.00 1.46 C ATOM 626 C PRO A 46 -0.390 3.868 -2.900 1.00 1.11 C ATOM 627 O PRO A 46 -0.631 4.160 -4.073 1.00 1.33 O ATOM 628 CB PRO A 46 -0.059 4.798 -0.587 1.00 2.51 C ATOM 629 CG PRO A 46 -0.759 4.261 0.625 1.00 2.77 C ATOM 630 CD PRO A 46 -1.842 3.351 0.124 1.00 2.16 C ATOM 0 HA PRO A 46 -1.359 5.587 -2.205 1.00 1.46 H new ATOM 0 HB2 PRO A 46 0.862 4.248 -0.781 1.00 2.51 H new ATOM 0 HB3 PRO A 46 0.218 5.843 -0.446 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -0.064 3.720 1.267 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -1.178 5.071 1.222 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.489 2.327 0.005 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -2.692 3.318 0.805 1.00 2.16 H new ATOM 638 N THR A 47 0.400 2.853 -2.558 1.00 0.89 N ATOM 639 CA THR A 47 1.296 2.208 -3.492 1.00 1.13 C ATOM 640 C THR A 47 1.803 0.935 -2.881 1.00 1.14 C ATOM 641 O THR A 47 2.154 0.877 -1.710 1.00 1.87 O ATOM 642 CB THR A 47 2.494 3.107 -3.876 1.00 1.77 C ATOM 643 OG1 THR A 47 2.817 3.997 -2.797 1.00 2.46 O ATOM 644 CG2 THR A 47 2.208 3.901 -5.139 1.00 2.43 C ATOM 0 H THR A 47 0.431 2.459 -1.618 1.00 0.89 H new ATOM 0 HA THR A 47 0.736 2.005 -4.405 1.00 1.13 H new ATOM 0 HB THR A 47 3.348 2.458 -4.071 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.866 4.916 -3.134 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.070 4.522 -5.381 1.00 2.43 H new ATOM 0 HG22 THR A 47 2.012 3.215 -5.963 1.00 2.43 H new ATOM 0 HG23 THR A 47 1.336 4.536 -4.980 1.00 2.43 H new ATOM 652 N TRP A 48 1.778 -0.080 -3.701 1.00 1.17 N ATOM 653 CA TRP A 48 2.198 -1.420 -3.349 1.00 1.56 C ATOM 654 C TRP A 48 3.640 -1.452 -2.881 1.00 1.48 C ATOM 655 O TRP A 48 4.071 -2.363 -2.179 1.00 2.04 O ATOM 656 CB TRP A 48 2.024 -2.257 -4.592 1.00 2.04 C ATOM 657 CG TRP A 48 2.543 -3.662 -4.488 1.00 2.58 C ATOM 658 CD1 TRP A 48 2.121 -4.635 -3.628 1.00 3.01 C ATOM 659 CD2 TRP A 48 3.578 -4.250 -5.284 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.835 -5.789 -3.837 1.00 3.46 N ATOM 661 CE2 TRP A 48 3.737 -5.578 -4.846 1.00 3.56 C ATOM 662 CE3 TRP A 48 4.387 -3.783 -6.322 1.00 3.92 C ATOM 663 CZ2 TRP A 48 4.670 -6.445 -5.412 1.00 4.28 C ATOM 664 CZ3 TRP A 48 5.315 -4.642 -6.881 1.00 4.82 C ATOM 665 CH2 TRP A 48 5.450 -5.959 -6.427 1.00 4.88 C ATOM 0 H TRP A 48 1.455 -0.000 -4.665 1.00 1.17 H new ATOM 0 HA TRP A 48 1.602 -1.802 -2.520 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.963 -2.295 -4.841 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.528 -1.760 -5.420 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.340 -4.515 -2.892 1.00 3.01 H new ATOM 0 HE1 TRP A 48 2.713 -6.662 -3.324 1.00 3.46 H new ATOM 0 HE3 TRP A 48 4.290 -2.769 -6.682 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 4.774 -7.462 -5.063 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 5.947 -4.290 -7.683 1.00 4.82 H new ATOM 0 HH2 TRP A 48 6.184 -6.605 -6.886 1.00 4.88 H new ATOM 676 N GLU A 49 4.361 -0.443 -3.287 1.00 1.05 N ATOM 677 CA GLU A 49 5.752 -0.331 -3.010 1.00 1.17 C ATOM 678 C GLU A 49 6.005 0.639 -1.889 1.00 1.71 C ATOM 679 O GLU A 49 6.377 0.256 -0.784 1.00 2.32 O ATOM 680 CB GLU A 49 6.470 0.027 -4.296 1.00 1.18 C ATOM 681 CG GLU A 49 5.613 0.772 -5.291 1.00 1.62 C ATOM 682 CD GLU A 49 6.163 0.710 -6.707 1.00 2.47 C ATOM 683 OE1 GLU A 49 5.882 -0.281 -7.408 1.00 3.23 O ATOM 684 OE2 GLU A 49 6.871 1.644 -7.132 1.00 2.83 O ATOM 0 H GLU A 49 3.984 0.334 -3.829 1.00 1.05 H new ATOM 0 HA GLU A 49 6.150 -1.282 -2.657 1.00 1.17 H new ATOM 0 HB2 GLU A 49 7.342 0.635 -4.056 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.838 -0.887 -4.762 1.00 1.18 H new ATOM 0 HG2 GLU A 49 4.606 0.356 -5.279 1.00 1.62 H new ATOM 0 HG3 GLU A 49 5.531 1.815 -4.984 1.00 1.62 H new ATOM 691 N SER A 50 5.749 1.873 -2.205 1.00 2.14 N ATOM 692 CA SER A 50 5.848 2.990 -1.273 1.00 3.01 C ATOM 693 C SER A 50 7.267 3.193 -0.722 1.00 3.65 C ATOM 694 O SER A 50 7.926 2.274 -0.245 1.00 4.13 O ATOM 695 CB SER A 50 4.851 2.791 -0.152 1.00 3.48 C ATOM 696 OG SER A 50 3.757 3.685 -0.280 1.00 4.11 O ATOM 0 H SER A 50 5.456 2.153 -3.141 1.00 2.14 H new ATOM 0 HA SER A 50 5.613 3.902 -1.822 1.00 3.01 H new ATOM 0 HB2 SER A 50 4.488 1.763 -0.161 1.00 3.48 H new ATOM 0 HB3 SER A 50 5.342 2.947 0.808 1.00 3.48 H new ATOM 0 HG SER A 50 3.444 3.689 -1.209 1.00 4.11 H new ATOM 702 N PRO A 51 7.749 4.439 -0.786 1.00 3.94 N ATOM 703 CA PRO A 51 9.070 4.828 -0.268 1.00 4.78 C ATOM 704 C PRO A 51 9.094 4.923 1.249 1.00 5.19 C ATOM 705 O PRO A 51 9.969 5.555 1.841 1.00 5.88 O ATOM 706 CB PRO A 51 9.255 6.213 -0.858 1.00 5.00 C ATOM 707 CG PRO A 51 7.866 6.734 -0.909 1.00 4.53 C ATOM 708 CD PRO A 51 7.037 5.587 -1.368 1.00 3.73 C ATOM 0 HA PRO A 51 9.843 4.105 -0.529 1.00 4.78 H new ATOM 0 HB2 PRO A 51 9.898 6.835 -0.236 1.00 5.00 H new ATOM 0 HB3 PRO A 51 9.710 6.174 -1.848 1.00 5.00 H new ATOM 0 HG2 PRO A 51 7.542 7.088 0.070 1.00 4.53 H new ATOM 0 HG3 PRO A 51 7.786 7.577 -1.595 1.00 4.53 H new ATOM 0 HD2 PRO A 51 6.011 5.656 -1.007 1.00 3.73 H new ATOM 0 HD3 PRO A 51 6.989 5.528 -2.455 1.00 3.73 H new ATOM 716 N GLY A 52 8.134 4.278 1.857 1.00 4.95 N ATOM 717 CA GLY A 52 7.874 4.435 3.256 1.00 5.37 C ATOM 718 C GLY A 52 6.580 5.181 3.457 1.00 5.28 C ATOM 719 O GLY A 52 5.551 4.576 3.749 1.00 5.09 O ATOM 0 H GLY A 52 7.507 3.624 1.388 1.00 4.95 H new ATOM 0 HA2 GLY A 52 7.819 3.458 3.736 1.00 5.37 H new ATOM 0 HA3 GLY A 52 8.693 4.977 3.728 1.00 5.37 H new ATOM 723 N ASP A 53 6.631 6.496 3.267 1.00 5.61 N ATOM 724 CA ASP A 53 5.430 7.329 3.266 1.00 5.76 C ATOM 725 C ASP A 53 5.813 8.774 2.983 1.00 6.24 C ATOM 726 O ASP A 53 5.335 9.714 3.621 1.00 6.94 O ATOM 727 CB ASP A 53 4.653 7.215 4.597 1.00 6.35 C ATOM 728 CG ASP A 53 5.442 7.676 5.814 1.00 6.81 C ATOM 729 OD1 ASP A 53 6.524 7.113 6.073 1.00 7.03 O ATOM 730 OD2 ASP A 53 4.992 8.614 6.509 1.00 7.17 O ATOM 0 H ASP A 53 7.497 7.012 3.111 1.00 5.61 H new ATOM 0 HA ASP A 53 4.766 6.973 2.479 1.00 5.76 H new ATOM 0 HB2 ASP A 53 3.739 7.805 4.524 1.00 6.35 H new ATOM 0 HB3 ASP A 53 4.352 6.178 4.743 1.00 6.35 H new ATOM 735 N ASP A 54 6.678 8.932 1.998 1.00 5.95 N ATOM 736 CA ASP A 54 7.228 10.231 1.654 1.00 6.46 C ATOM 737 C ASP A 54 6.532 10.797 0.426 1.00 6.21 C ATOM 738 O ASP A 54 5.895 11.851 0.474 1.00 6.10 O ATOM 739 CB ASP A 54 8.712 10.084 1.379 1.00 6.67 C ATOM 740 CG ASP A 54 9.463 11.387 1.537 1.00 7.46 C ATOM 741 OD1 ASP A 54 9.449 12.198 0.592 1.00 7.43 O ATOM 742 OD2 ASP A 54 10.060 11.614 2.609 1.00 8.20 O ATOM 0 H ASP A 54 7.018 8.167 1.416 1.00 5.95 H new ATOM 0 HA ASP A 54 7.071 10.917 2.486 1.00 6.46 H new ATOM 0 HB2 ASP A 54 9.132 9.342 2.058 1.00 6.67 H new ATOM 0 HB3 ASP A 54 8.855 9.707 0.366 1.00 6.67 H new ATOM 747 N ALA A 55 6.666 10.075 -0.670 1.00 6.36 N ATOM 748 CA ALA A 55 6.032 10.429 -1.926 1.00 6.29 C ATOM 749 C ALA A 55 5.442 9.175 -2.562 1.00 5.69 C ATOM 750 O ALA A 55 5.168 8.201 -1.861 1.00 5.98 O ATOM 751 CB ALA A 55 7.050 11.083 -2.855 1.00 6.98 C ATOM 0 H ALA A 55 7.221 9.221 -0.714 1.00 6.36 H new ATOM 0 HA ALA A 55 5.228 11.143 -1.746 1.00 6.29 H new ATOM 0 HB1 ALA A 55 6.567 11.346 -3.796 1.00 6.98 H new ATOM 0 HB2 ALA A 55 7.445 11.984 -2.385 1.00 6.98 H new ATOM 0 HB3 ALA A 55 7.866 10.387 -3.048 1.00 6.98 H new ATOM 757 N SER A 56 5.247 9.212 -3.877 1.00 5.11 N ATOM 758 CA SER A 56 4.799 8.050 -4.640 1.00 4.68 C ATOM 759 C SER A 56 3.392 7.619 -4.217 1.00 5.01 C ATOM 760 O SER A 56 3.250 6.562 -3.567 1.00 5.17 O ATOM 761 CB SER A 56 5.792 6.899 -4.460 1.00 4.03 C ATOM 762 OG SER A 56 7.132 7.359 -4.570 1.00 4.47 O ATOM 763 OXT SER A 56 2.428 8.356 -4.527 1.00 5.51 O ATOM 0 H SER A 56 5.395 10.047 -4.444 1.00 5.11 H new ATOM 0 HA SER A 56 4.757 8.324 -5.694 1.00 4.68 H new ATOM 0 HB2 SER A 56 5.642 6.434 -3.485 1.00 4.03 H new ATOM 0 HB3 SER A 56 5.605 6.132 -5.211 1.00 4.03 H new ATOM 0 HG SER A 56 7.641 7.076 -3.781 1.00 4.47 H new TER 769 SER A 56