USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 164:sc= -1.48 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -175:sc= -0.994 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.0208 (180deg=-0.132) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0734) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -140:sc= -0.0691 USER MOD Single : A 31 ASN : amide:sc= -1.98! K(o=-2!,f=-0.045) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.186 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= 0.925 (180deg=0.429) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.780 -8.695 -2.919 1.00 64.24 N ATOM 62 CA SER A 5 0.202 -8.523 -4.238 1.00 74.21 C ATOM 63 C SER A 5 -0.498 -7.175 -4.348 1.00 51.34 C ATOM 64 O SER A 5 -1.651 -7.028 -3.945 1.00 43.23 O ATOM 65 CB SER A 5 -0.776 -9.661 -4.551 1.00 42.13 C ATOM 66 OG SER A 5 -1.285 -9.551 -5.871 1.00 14.00 O ATOM 0 HA SER A 5 1.010 -8.551 -4.969 1.00 74.21 H new ATOM 0 HB2 SER A 5 -0.272 -10.620 -4.431 1.00 42.13 H new ATOM 0 HB3 SER A 5 -1.600 -9.642 -3.838 1.00 42.13 H new ATOM 0 HG SER A 5 -1.905 -10.290 -6.045 1.00 14.00 H new ATOM 72 N TRP A 6 0.210 -6.197 -4.879 1.00 72.52 N ATOM 73 CA TRP A 6 -0.352 -4.876 -5.091 1.00 61.34 C ATOM 74 C TRP A 6 -1.162 -4.845 -6.380 1.00 54.42 C ATOM 75 O TRP A 6 -0.702 -5.310 -7.424 1.00 12.54 O ATOM 76 CB TRP A 6 0.762 -3.829 -5.139 1.00 72.00 C ATOM 77 CG TRP A 6 1.384 -3.564 -3.801 1.00 4.10 C ATOM 78 CD1 TRP A 6 2.185 -4.404 -3.077 1.00 52.03 C ATOM 79 CD2 TRP A 6 1.255 -2.370 -3.031 1.00 63.42 C ATOM 80 NE1 TRP A 6 2.548 -3.804 -1.896 1.00 11.21 N ATOM 81 CE2 TRP A 6 1.989 -2.554 -1.845 1.00 73.11 C ATOM 82 CE3 TRP A 6 0.582 -1.160 -3.227 1.00 42.13 C ATOM 83 CZ2 TRP A 6 2.070 -1.568 -0.864 1.00 44.24 C ATOM 84 CZ3 TRP A 6 0.666 -0.185 -2.254 1.00 23.42 C ATOM 85 CH2 TRP A 6 1.402 -0.395 -1.086 1.00 22.22 C ATOM 0 H TRP A 6 1.182 -6.293 -5.173 1.00 72.52 H new ATOM 0 HA TRP A 6 -1.016 -4.642 -4.259 1.00 61.34 H new ATOM 0 HB2 TRP A 6 1.535 -4.162 -5.832 1.00 72.00 H new ATOM 0 HB3 TRP A 6 0.359 -2.897 -5.536 1.00 72.00 H new ATOM 0 HD1 TRP A 6 2.487 -5.393 -3.388 1.00 52.03 H new ATOM 0 HE1 TRP A 6 3.137 -4.221 -1.175 1.00 11.21 H new ATOM 0 HE3 TRP A 6 0.006 -0.991 -4.125 1.00 42.13 H new ATOM 0 HZ2 TRP A 6 2.640 -1.724 0.040 1.00 44.24 H new ATOM 0 HZ3 TRP A 6 0.154 0.755 -2.398 1.00 23.42 H new ATOM 0 HH2 TRP A 6 1.445 0.386 -0.341 1.00 22.22 H new ATOM 96 N THR A 7 -2.374 -4.322 -6.301 1.00 50.43 N ATOM 97 CA THR A 7 -3.230 -4.222 -7.472 1.00 12.00 C ATOM 98 C THR A 7 -3.014 -2.895 -8.186 1.00 31.45 C ATOM 99 O THR A 7 -2.365 -1.992 -7.652 1.00 12.54 O ATOM 100 CB THR A 7 -4.720 -4.355 -7.095 1.00 24.23 C ATOM 101 OG1 THR A 7 -5.081 -3.346 -6.141 1.00 15.04 O ATOM 102 CG2 THR A 7 -5.015 -5.731 -6.520 1.00 40.33 C ATOM 0 H THR A 7 -2.787 -3.961 -5.441 1.00 50.43 H new ATOM 0 HA THR A 7 -2.961 -5.043 -8.137 1.00 12.00 H new ATOM 0 HB THR A 7 -5.310 -4.224 -8.002 1.00 24.23 H new ATOM 0 HG1 THR A 7 -6.057 -3.268 -6.101 1.00 15.04 H new ATOM 0 HG21 THR A 7 -6.072 -5.799 -6.262 1.00 40.33 H new ATOM 0 HG22 THR A 7 -4.772 -6.494 -7.259 1.00 40.33 H new ATOM 0 HG23 THR A 7 -4.413 -5.888 -5.625 1.00 40.33 H new ATOM 110 N ALA A 8 -3.568 -2.780 -9.388 1.00 41.11 N ATOM 111 CA ALA A 8 -3.479 -1.550 -10.162 1.00 62.51 C ATOM 112 C ALA A 8 -4.085 -0.379 -9.398 1.00 61.35 C ATOM 113 O ALA A 8 -3.672 0.767 -9.575 1.00 53.31 O ATOM 114 CB ALA A 8 -4.173 -1.723 -11.502 1.00 45.21 C ATOM 0 H ALA A 8 -4.086 -3.529 -9.848 1.00 41.11 H new ATOM 0 HA ALA A 8 -2.425 -1.331 -10.335 1.00 62.51 H new ATOM 0 HB1 ALA A 8 -4.100 -0.797 -12.072 1.00 45.21 H new ATOM 0 HB2 ALA A 8 -3.695 -2.530 -12.058 1.00 45.21 H new ATOM 0 HB3 ALA A 8 -5.223 -1.967 -11.339 1.00 45.21 H new ATOM 120 N GLU A 9 -5.058 -0.678 -8.536 1.00 63.12 N ATOM 121 CA GLU A 9 -5.695 0.345 -7.716 1.00 62.14 C ATOM 122 C GLU A 9 -4.659 1.021 -6.830 1.00 15.22 C ATOM 123 O GLU A 9 -4.499 2.242 -6.853 1.00 11.04 O ATOM 124 CB GLU A 9 -6.772 -0.268 -6.820 1.00 70.24 C ATOM 125 CG GLU A 9 -7.801 -1.116 -7.545 1.00 43.33 C ATOM 126 CD GLU A 9 -8.853 -1.647 -6.592 1.00 73.02 C ATOM 127 OE1 GLU A 9 -8.473 -2.173 -5.521 1.00 1.03 O ATOM 128 OE2 GLU A 9 -10.059 -1.514 -6.890 1.00 61.31 O ATOM 0 H GLU A 9 -5.420 -1.621 -8.390 1.00 63.12 H new ATOM 0 HA GLU A 9 -6.152 1.073 -8.386 1.00 62.14 H new ATOM 0 HB2 GLU A 9 -6.286 -0.882 -6.061 1.00 70.24 H new ATOM 0 HB3 GLU A 9 -7.289 0.536 -6.296 1.00 70.24 H new ATOM 0 HG2 GLU A 9 -8.280 -0.522 -8.324 1.00 43.33 H new ATOM 0 HG3 GLU A 9 -7.303 -1.950 -8.041 1.00 43.33 H new ATOM 135 N ALA A 10 -3.935 0.204 -6.079 1.00 13.12 N ATOM 136 CA ALA A 10 -2.956 0.698 -5.126 1.00 3.14 C ATOM 137 C ALA A 10 -1.747 1.293 -5.839 1.00 1.42 C ATOM 138 O ALA A 10 -1.207 2.307 -5.406 1.00 31.32 O ATOM 139 CB ALA A 10 -2.535 -0.416 -4.183 1.00 43.33 C ATOM 0 H ALA A 10 -4.010 -0.813 -6.113 1.00 13.12 H new ATOM 0 HA ALA A 10 -3.417 1.493 -4.541 1.00 3.14 H new ATOM 0 HB1 ALA A 10 -1.801 -0.034 -3.473 1.00 43.33 H new ATOM 0 HB2 ALA A 10 -3.407 -0.783 -3.641 1.00 43.33 H new ATOM 0 HB3 ALA A 10 -2.095 -1.231 -4.757 1.00 43.33 H new ATOM 145 N GLU A 11 -1.346 0.670 -6.941 1.00 32.04 N ATOM 146 CA GLU A 11 -0.221 1.151 -7.740 1.00 34.42 C ATOM 147 C GLU A 11 -0.462 2.573 -8.246 1.00 42.11 C ATOM 148 O GLU A 11 0.448 3.399 -8.250 1.00 2.12 O ATOM 149 CB GLU A 11 0.024 0.211 -8.921 1.00 64.31 C ATOM 150 CG GLU A 11 0.713 -1.093 -8.543 1.00 74.42 C ATOM 151 CD GLU A 11 2.176 -0.898 -8.204 1.00 14.32 C ATOM 152 OE1 GLU A 11 2.979 -0.677 -9.136 1.00 24.11 O ATOM 153 OE2 GLU A 11 2.539 -0.971 -7.012 1.00 33.51 O ATOM 0 H GLU A 11 -1.786 -0.175 -7.305 1.00 32.04 H new ATOM 0 HA GLU A 11 0.661 1.167 -7.100 1.00 34.42 H new ATOM 0 HB2 GLU A 11 -0.931 -0.019 -9.393 1.00 64.31 H new ATOM 0 HB3 GLU A 11 0.631 0.728 -9.664 1.00 64.31 H new ATOM 0 HG2 GLU A 11 0.201 -1.536 -7.689 1.00 74.42 H new ATOM 0 HG3 GLU A 11 0.626 -1.799 -9.369 1.00 74.42 H new ATOM 160 N LYS A 12 -1.689 2.857 -8.667 1.00 73.24 N ATOM 161 CA LYS A 12 -2.026 4.183 -9.175 1.00 0.13 C ATOM 162 C LYS A 12 -2.174 5.191 -8.041 1.00 3.24 C ATOM 163 O LYS A 12 -1.760 6.343 -8.168 1.00 72.43 O ATOM 164 CB LYS A 12 -3.306 4.134 -10.007 1.00 35.23 C ATOM 165 CG LYS A 12 -3.145 3.385 -11.318 1.00 13.44 C ATOM 166 CD LYS A 12 -4.450 3.339 -12.093 1.00 14.20 C ATOM 167 CE LYS A 12 -4.267 2.683 -13.450 1.00 54.23 C ATOM 168 NZ LYS A 12 -5.541 2.632 -14.212 1.00 23.22 N ATOM 0 H LYS A 12 -2.463 2.192 -8.667 1.00 73.24 H new ATOM 0 HA LYS A 12 -1.205 4.509 -9.813 1.00 0.13 H new ATOM 0 HB2 LYS A 12 -4.094 3.660 -9.421 1.00 35.23 H new ATOM 0 HB3 LYS A 12 -3.633 5.152 -10.217 1.00 35.23 H new ATOM 0 HG2 LYS A 12 -2.378 3.868 -11.923 1.00 13.44 H new ATOM 0 HG3 LYS A 12 -2.802 2.370 -11.119 1.00 13.44 H new ATOM 0 HD2 LYS A 12 -5.196 2.789 -11.519 1.00 14.20 H new ATOM 0 HD3 LYS A 12 -4.832 4.351 -12.225 1.00 14.20 H new ATOM 0 HE2 LYS A 12 -3.522 3.235 -14.023 1.00 54.23 H new ATOM 0 HE3 LYS A 12 -3.882 1.672 -13.317 1.00 54.23 H new ATOM 0 HZ1 LYS A 12 -5.377 2.178 -15.133 1.00 23.22 H new ATOM 0 HZ2 LYS A 12 -6.244 2.084 -13.676 1.00 23.22 H new ATOM 0 HZ3 LYS A 12 -5.895 3.598 -14.361 1.00 23.22 H new ATOM 182 N MET A 13 -2.756 4.755 -6.931 1.00 52.44 N ATOM 183 CA MET A 13 -2.938 5.624 -5.771 1.00 15.52 C ATOM 184 C MET A 13 -1.592 5.962 -5.142 1.00 75.04 C ATOM 185 O MET A 13 -1.355 7.094 -4.715 1.00 14.21 O ATOM 186 CB MET A 13 -3.851 4.955 -4.742 1.00 73.32 C ATOM 187 CG MET A 13 -5.286 4.813 -5.217 1.00 52.03 C ATOM 188 SD MET A 13 -6.303 3.842 -4.090 1.00 13.41 S ATOM 189 CE MET A 13 -6.204 4.819 -2.595 1.00 12.02 C ATOM 0 H MET A 13 -3.110 3.806 -6.808 1.00 52.44 H new ATOM 0 HA MET A 13 -3.408 6.550 -6.104 1.00 15.52 H new ATOM 0 HB2 MET A 13 -3.455 3.968 -4.502 1.00 73.32 H new ATOM 0 HB3 MET A 13 -3.836 5.537 -3.820 1.00 73.32 H new ATOM 0 HG2 MET A 13 -5.725 5.804 -5.333 1.00 52.03 H new ATOM 0 HG3 MET A 13 -5.293 4.344 -6.201 1.00 52.03 H new ATOM 0 HE1 MET A 13 -6.712 4.296 -1.785 1.00 12.02 H new ATOM 0 HE2 MET A 13 -5.158 4.972 -2.329 1.00 12.02 H new ATOM 0 HE3 MET A 13 -6.681 5.785 -2.759 1.00 12.02 H new ATOM 199 N LEU A 14 -0.711 4.974 -5.100 1.00 22.20 N ATOM 200 CA LEU A 14 0.636 5.155 -4.580 1.00 63.13 C ATOM 201 C LEU A 14 1.516 5.852 -5.617 1.00 42.11 C ATOM 202 O LEU A 14 2.560 6.416 -5.288 1.00 71.34 O ATOM 203 CB LEU A 14 1.231 3.796 -4.204 1.00 14.13 C ATOM 204 CG LEU A 14 2.592 3.839 -3.513 1.00 34.13 C ATOM 205 CD1 LEU A 14 2.498 4.564 -2.181 1.00 53.23 C ATOM 206 CD2 LEU A 14 3.127 2.431 -3.317 1.00 5.15 C ATOM 0 H LEU A 14 -0.909 4.027 -5.424 1.00 22.20 H new ATOM 0 HA LEU A 14 0.592 5.782 -3.689 1.00 63.13 H new ATOM 0 HB2 LEU A 14 0.528 3.280 -3.550 1.00 14.13 H new ATOM 0 HB3 LEU A 14 1.322 3.197 -5.110 1.00 14.13 H new ATOM 0 HG LEU A 14 3.284 4.390 -4.150 1.00 34.13 H new ATOM 0 HD11 LEU A 14 3.479 4.582 -1.707 1.00 53.23 H new ATOM 0 HD12 LEU A 14 2.156 5.586 -2.346 1.00 53.23 H new ATOM 0 HD13 LEU A 14 1.792 4.045 -1.533 1.00 53.23 H new ATOM 0 HD21 LEU A 14 4.098 2.476 -2.823 1.00 5.15 H new ATOM 0 HD22 LEU A 14 2.433 1.860 -2.700 1.00 5.15 H new ATOM 0 HD23 LEU A 14 3.235 1.945 -4.286 1.00 5.15 H new ATOM 218 N GLY A 15 1.069 5.823 -6.870 1.00 64.43 N ATOM 219 CA GLY A 15 1.794 6.473 -7.946 1.00 41.30 C ATOM 220 C GLY A 15 1.783 7.982 -7.821 1.00 43.33 C ATOM 221 O GLY A 15 2.616 8.674 -8.411 1.00 70.12 O ATOM 0 H GLY A 15 0.210 5.356 -7.160 1.00 64.43 H new ATOM 0 HA2 GLY A 15 2.825 6.119 -7.951 1.00 41.30 H new ATOM 0 HA3 GLY A 15 1.354 6.187 -8.901 1.00 41.30 H new ATOM 225 N LYS A 16 0.831 8.489 -7.045 1.00 11.30 N ATOM 226 CA LYS A 16 0.746 9.912 -6.757 1.00 55.02 C ATOM 227 C LYS A 16 1.916 10.339 -5.880 1.00 61.30 C ATOM 228 O LYS A 16 2.275 11.517 -5.817 1.00 12.24 O ATOM 229 CB LYS A 16 -0.563 10.226 -6.040 1.00 73.30 C ATOM 230 CG LYS A 16 -1.805 9.818 -6.814 1.00 63.34 C ATOM 231 CD LYS A 16 -3.067 10.126 -6.025 1.00 43.01 C ATOM 232 CE LYS A 16 -3.221 11.618 -5.781 1.00 21.31 C ATOM 233 NZ LYS A 16 -4.352 11.921 -4.868 1.00 25.01 N ATOM 0 H LYS A 16 0.103 7.928 -6.602 1.00 11.30 H new ATOM 0 HA LYS A 16 0.781 10.459 -7.699 1.00 55.02 H new ATOM 0 HB2 LYS A 16 -0.567 9.720 -5.074 1.00 73.30 H new ATOM 0 HB3 LYS A 16 -0.608 11.296 -5.839 1.00 73.30 H new ATOM 0 HG2 LYS A 16 -1.832 10.344 -7.768 1.00 63.34 H new ATOM 0 HG3 LYS A 16 -1.764 8.752 -7.038 1.00 63.34 H new ATOM 0 HD2 LYS A 16 -3.936 9.753 -6.567 1.00 43.01 H new ATOM 0 HD3 LYS A 16 -3.038 9.601 -5.070 1.00 43.01 H new ATOM 0 HE2 LYS A 16 -2.298 12.013 -5.357 1.00 21.31 H new ATOM 0 HE3 LYS A 16 -3.378 12.126 -6.732 1.00 21.31 H new ATOM 0 HZ1 LYS A 16 -4.420 12.949 -4.729 1.00 25.01 H new ATOM 0 HZ2 LYS A 16 -5.238 11.568 -5.283 1.00 25.01 H new ATOM 0 HZ3 LYS A 16 -4.191 11.458 -3.951 1.00 25.01 H new ATOM 247 N VAL A 17 2.499 9.363 -5.205 1.00 41.13 N ATOM 248 CA VAL A 17 3.629 9.595 -4.328 1.00 24.13 C ATOM 249 C VAL A 17 4.928 9.457 -5.113 1.00 4.12 C ATOM 250 O VAL A 17 5.143 8.440 -5.777 1.00 53.33 O ATOM 251 CB VAL A 17 3.623 8.589 -3.155 1.00 11.40 C ATOM 252 CG1 VAL A 17 4.776 8.854 -2.201 1.00 54.34 C ATOM 253 CG2 VAL A 17 2.294 8.638 -2.419 1.00 62.15 C ATOM 0 H VAL A 17 2.201 8.389 -5.251 1.00 41.13 H new ATOM 0 HA VAL A 17 3.552 10.604 -3.924 1.00 24.13 H new ATOM 0 HB VAL A 17 3.753 7.588 -3.567 1.00 11.40 H new ATOM 0 HG11 VAL A 17 4.747 8.131 -1.386 1.00 54.34 H new ATOM 0 HG12 VAL A 17 5.721 8.759 -2.737 1.00 54.34 H new ATOM 0 HG13 VAL A 17 4.689 9.862 -1.796 1.00 54.34 H new ATOM 0 HG21 VAL A 17 2.307 7.923 -1.596 1.00 62.15 H new ATOM 0 HG22 VAL A 17 2.133 9.642 -2.025 1.00 62.15 H new ATOM 0 HG23 VAL A 17 1.488 8.384 -3.107 1.00 62.15 H new ATOM 263 N PRO A 18 5.795 10.484 -5.071 1.00 42.40 N ATOM 264 CA PRO A 18 7.082 10.473 -5.777 1.00 43.53 C ATOM 265 C PRO A 18 7.884 9.206 -5.493 1.00 4.31 C ATOM 266 O PRO A 18 8.019 8.792 -4.338 1.00 63.23 O ATOM 267 CB PRO A 18 7.800 11.706 -5.229 1.00 51.32 C ATOM 268 CG PRO A 18 6.699 12.624 -4.830 1.00 31.21 C ATOM 269 CD PRO A 18 5.587 11.742 -4.332 1.00 62.13 C ATOM 0 HA PRO A 18 6.957 10.490 -6.860 1.00 43.53 H new ATOM 0 HB2 PRO A 18 8.434 11.452 -4.380 1.00 51.32 H new ATOM 0 HB3 PRO A 18 8.443 12.160 -5.983 1.00 51.32 H new ATOM 0 HG2 PRO A 18 7.028 13.314 -4.053 1.00 31.21 H new ATOM 0 HG3 PRO A 18 6.369 13.229 -5.675 1.00 31.21 H new ATOM 0 HD2 PRO A 18 5.646 11.590 -3.254 1.00 62.13 H new ATOM 0 HD3 PRO A 18 4.608 12.173 -4.540 1.00 62.13 H new ATOM 277 N PHE A 19 8.420 8.602 -6.554 1.00 41.23 N ATOM 278 CA PHE A 19 9.108 7.311 -6.464 1.00 61.14 C ATOM 279 C PHE A 19 10.228 7.317 -5.421 1.00 31.23 C ATOM 280 O PHE A 19 10.562 6.270 -4.870 1.00 45.40 O ATOM 281 CB PHE A 19 9.657 6.890 -7.833 1.00 13.02 C ATOM 282 CG PHE A 19 10.721 7.802 -8.395 1.00 62.32 C ATOM 283 CD1 PHE A 19 10.375 8.966 -9.063 1.00 72.30 C ATOM 284 CD2 PHE A 19 12.065 7.487 -8.257 1.00 74.24 C ATOM 285 CE1 PHE A 19 11.348 9.798 -9.586 1.00 13.10 C ATOM 286 CE2 PHE A 19 13.041 8.314 -8.779 1.00 51.41 C ATOM 287 CZ PHE A 19 12.683 9.471 -9.441 1.00 25.52 C ATOM 0 H PHE A 19 8.391 8.991 -7.497 1.00 41.23 H new ATOM 0 HA PHE A 19 8.366 6.581 -6.138 1.00 61.14 H new ATOM 0 HB2 PHE A 19 10.067 5.884 -7.751 1.00 13.02 H new ATOM 0 HB3 PHE A 19 8.830 6.840 -8.541 1.00 13.02 H new ATOM 0 HD1 PHE A 19 9.333 9.226 -9.176 1.00 72.30 H new ATOM 0 HD2 PHE A 19 12.352 6.585 -7.736 1.00 74.24 H new ATOM 0 HE1 PHE A 19 11.065 10.701 -10.106 1.00 13.10 H new ATOM 0 HE2 PHE A 19 14.084 8.055 -8.669 1.00 51.41 H new ATOM 0 HZ PHE A 19 13.445 10.120 -9.845 1.00 25.52 H new ATOM 297 N PHE A 20 10.791 8.496 -5.150 1.00 61.23 N ATOM 298 CA PHE A 20 11.832 8.640 -4.133 1.00 65.54 C ATOM 299 C PHE A 20 11.370 8.048 -2.808 1.00 14.45 C ATOM 300 O PHE A 20 12.030 7.184 -2.233 1.00 4.45 O ATOM 301 CB PHE A 20 12.182 10.116 -3.914 1.00 24.44 C ATOM 302 CG PHE A 20 12.609 10.844 -5.152 1.00 64.12 C ATOM 303 CD1 PHE A 20 13.917 10.773 -5.601 1.00 71.41 C ATOM 304 CD2 PHE A 20 11.701 11.608 -5.861 1.00 35.53 C ATOM 305 CE1 PHE A 20 14.310 11.453 -6.735 1.00 14.42 C ATOM 306 CE2 PHE A 20 12.089 12.292 -6.996 1.00 62.40 C ATOM 307 CZ PHE A 20 13.396 12.212 -7.434 1.00 50.12 C ATOM 0 H PHE A 20 10.542 9.365 -5.622 1.00 61.23 H new ATOM 0 HA PHE A 20 12.714 8.107 -4.489 1.00 65.54 H new ATOM 0 HB2 PHE A 20 11.315 10.623 -3.491 1.00 24.44 H new ATOM 0 HB3 PHE A 20 12.981 10.181 -3.176 1.00 24.44 H new ATOM 0 HD1 PHE A 20 14.637 10.179 -5.058 1.00 71.41 H new ATOM 0 HD2 PHE A 20 10.677 11.671 -5.524 1.00 35.53 H new ATOM 0 HE1 PHE A 20 15.333 11.391 -7.075 1.00 14.42 H new ATOM 0 HE2 PHE A 20 11.372 12.888 -7.540 1.00 62.40 H new ATOM 0 HZ PHE A 20 13.702 12.743 -8.323 1.00 50.12 H new ATOM 317 N VAL A 21 10.216 8.511 -2.347 1.00 23.24 N ATOM 318 CA VAL A 21 9.690 8.103 -1.055 1.00 70.01 C ATOM 319 C VAL A 21 8.616 7.031 -1.203 1.00 42.25 C ATOM 320 O VAL A 21 8.209 6.416 -0.218 1.00 20.31 O ATOM 321 CB VAL A 21 9.123 9.307 -0.273 1.00 11.13 C ATOM 322 CG1 VAL A 21 10.219 10.326 -0.007 1.00 72.15 C ATOM 323 CG2 VAL A 21 7.969 9.957 -1.026 1.00 72.52 C ATOM 0 H VAL A 21 9.626 9.172 -2.852 1.00 23.24 H new ATOM 0 HA VAL A 21 10.524 7.683 -0.492 1.00 70.01 H new ATOM 0 HB VAL A 21 8.741 8.941 0.680 1.00 11.13 H new ATOM 0 HG11 VAL A 21 9.805 11.170 0.545 1.00 72.15 H new ATOM 0 HG12 VAL A 21 11.012 9.862 0.580 1.00 72.15 H new ATOM 0 HG13 VAL A 21 10.627 10.678 -0.955 1.00 72.15 H new ATOM 0 HG21 VAL A 21 7.590 10.802 -0.451 1.00 72.52 H new ATOM 0 HG22 VAL A 21 8.319 10.307 -1.997 1.00 72.52 H new ATOM 0 HG23 VAL A 21 7.171 9.228 -1.169 1.00 72.52 H new ATOM 333 N ARG A 22 8.166 6.802 -2.438 1.00 61.43 N ATOM 334 CA ARG A 22 7.175 5.763 -2.709 1.00 60.14 C ATOM 335 C ARG A 22 7.678 4.415 -2.209 1.00 64.10 C ATOM 336 O ARG A 22 6.910 3.604 -1.695 1.00 43.21 O ATOM 337 CB ARG A 22 6.866 5.655 -4.209 1.00 74.40 C ATOM 338 CG ARG A 22 5.827 4.585 -4.520 1.00 63.31 C ATOM 339 CD ARG A 22 5.993 3.989 -5.913 1.00 3.34 C ATOM 340 NE ARG A 22 5.557 4.887 -6.980 1.00 23.43 N ATOM 341 CZ ARG A 22 4.902 4.475 -8.068 1.00 11.21 C ATOM 342 NH1 ARG A 22 4.557 3.200 -8.198 1.00 55.14 N ATOM 343 NH2 ARG A 22 4.587 5.345 -9.018 1.00 50.22 N ATOM 0 H ARG A 22 8.471 7.320 -3.262 1.00 61.43 H new ATOM 0 HA ARG A 22 6.261 6.040 -2.184 1.00 60.14 H new ATOM 0 HB2 ARG A 22 6.509 6.619 -4.572 1.00 74.40 H new ATOM 0 HB3 ARG A 22 7.785 5.431 -4.750 1.00 74.40 H new ATOM 0 HG2 ARG A 22 5.898 3.789 -3.778 1.00 63.31 H new ATOM 0 HG3 ARG A 22 4.830 5.016 -4.430 1.00 63.31 H new ATOM 0 HD2 ARG A 22 7.041 3.732 -6.069 1.00 3.34 H new ATOM 0 HD3 ARG A 22 5.425 3.061 -5.974 1.00 3.34 H new ATOM 0 HE ARG A 22 5.764 5.882 -6.889 1.00 23.43 H new ATOM 0 HH11 ARG A 22 4.792 2.531 -7.465 1.00 55.14 H new ATOM 0 HH12 ARG A 22 4.057 2.889 -9.031 1.00 55.14 H new ATOM 0 HH21 ARG A 22 4.845 6.327 -8.917 1.00 50.22 H new ATOM 0 HH22 ARG A 22 4.087 5.033 -9.850 1.00 50.22 H new ATOM 357 N LYS A 23 8.978 4.197 -2.355 1.00 50.54 N ATOM 358 CA LYS A 23 9.604 2.948 -1.950 1.00 61.35 C ATOM 359 C LYS A 23 9.419 2.718 -0.454 1.00 54.34 C ATOM 360 O LYS A 23 9.083 1.616 -0.020 1.00 73.22 O ATOM 361 CB LYS A 23 11.096 2.981 -2.281 1.00 44.21 C ATOM 362 CG LYS A 23 11.744 1.610 -2.339 1.00 41.44 C ATOM 363 CD LYS A 23 11.279 0.842 -3.564 1.00 70.30 C ATOM 364 CE LYS A 23 11.943 -0.519 -3.655 1.00 75.52 C ATOM 365 NZ LYS A 23 11.667 -1.174 -4.959 1.00 64.32 N ATOM 0 H LYS A 23 9.624 4.877 -2.755 1.00 50.54 H new ATOM 0 HA LYS A 23 9.129 2.132 -2.494 1.00 61.35 H new ATOM 0 HB2 LYS A 23 11.234 3.478 -3.241 1.00 44.21 H new ATOM 0 HB3 LYS A 23 11.611 3.584 -1.533 1.00 44.21 H new ATOM 0 HG2 LYS A 23 12.829 1.717 -2.362 1.00 41.44 H new ATOM 0 HG3 LYS A 23 11.498 1.049 -1.438 1.00 41.44 H new ATOM 0 HD2 LYS A 23 10.197 0.718 -3.527 1.00 70.30 H new ATOM 0 HD3 LYS A 23 11.503 1.418 -4.462 1.00 70.30 H new ATOM 0 HE2 LYS A 23 13.019 -0.409 -3.523 1.00 75.52 H new ATOM 0 HE3 LYS A 23 11.585 -1.154 -2.845 1.00 75.52 H new ATOM 0 HZ1 LYS A 23 12.136 -2.102 -4.987 1.00 64.32 H new ATOM 0 HZ2 LYS A 23 10.641 -1.301 -5.074 1.00 64.32 H new ATOM 0 HZ3 LYS A 23 12.031 -0.579 -5.730 1.00 64.32 H new ATOM 379 N LYS A 24 9.623 3.781 0.319 1.00 40.31 N ATOM 380 CA LYS A 24 9.539 3.713 1.773 1.00 73.51 C ATOM 381 C LYS A 24 8.091 3.515 2.214 1.00 34.31 C ATOM 382 O LYS A 24 7.805 2.728 3.120 1.00 54.05 O ATOM 383 CB LYS A 24 10.094 5.004 2.382 1.00 1.33 C ATOM 384 CG LYS A 24 10.506 4.883 3.838 1.00 53.25 C ATOM 385 CD LYS A 24 10.930 6.233 4.391 1.00 25.15 C ATOM 386 CE LYS A 24 11.525 6.119 5.784 1.00 44.13 C ATOM 387 NZ LYS A 24 10.617 5.416 6.726 1.00 65.20 N ATOM 0 H LYS A 24 9.850 4.707 -0.043 1.00 40.31 H new ATOM 0 HA LYS A 24 10.129 2.865 2.120 1.00 73.51 H new ATOM 0 HB2 LYS A 24 10.957 5.325 1.798 1.00 1.33 H new ATOM 0 HB3 LYS A 24 9.340 5.786 2.294 1.00 1.33 H new ATOM 0 HG2 LYS A 24 9.676 4.489 4.424 1.00 53.25 H new ATOM 0 HG3 LYS A 24 11.327 4.172 3.931 1.00 53.25 H new ATOM 0 HD2 LYS A 24 11.661 6.685 3.721 1.00 25.15 H new ATOM 0 HD3 LYS A 24 10.068 6.900 4.419 1.00 25.15 H new ATOM 0 HE2 LYS A 24 12.474 5.585 5.729 1.00 44.13 H new ATOM 0 HE3 LYS A 24 11.742 7.116 6.167 1.00 44.13 H new ATOM 0 HZ1 LYS A 24 10.974 5.523 7.697 1.00 65.20 H new ATOM 0 HZ2 LYS A 24 9.663 5.826 6.660 1.00 65.20 H new ATOM 0 HZ3 LYS A 24 10.577 4.406 6.481 1.00 65.20 H new ATOM 401 N VAL A 25 7.183 4.234 1.560 1.00 61.11 N ATOM 402 CA VAL A 25 5.763 4.154 1.875 1.00 1.33 C ATOM 403 C VAL A 25 5.205 2.782 1.516 1.00 32.40 C ATOM 404 O VAL A 25 4.474 2.180 2.301 1.00 12.24 O ATOM 405 CB VAL A 25 4.957 5.248 1.139 1.00 45.02 C ATOM 406 CG1 VAL A 25 3.477 5.154 1.482 1.00 14.44 C ATOM 407 CG2 VAL A 25 5.493 6.631 1.483 1.00 60.33 C ATOM 0 H VAL A 25 7.409 4.881 0.805 1.00 61.11 H new ATOM 0 HA VAL A 25 5.662 4.313 2.949 1.00 1.33 H new ATOM 0 HB VAL A 25 5.071 5.088 0.067 1.00 45.02 H new ATOM 0 HG11 VAL A 25 2.930 5.934 0.952 1.00 14.44 H new ATOM 0 HG12 VAL A 25 3.096 4.177 1.184 1.00 14.44 H new ATOM 0 HG13 VAL A 25 3.344 5.283 2.556 1.00 14.44 H new ATOM 0 HG21 VAL A 25 4.913 7.388 0.955 1.00 60.33 H new ATOM 0 HG22 VAL A 25 5.412 6.796 2.557 1.00 60.33 H new ATOM 0 HG23 VAL A 25 6.539 6.701 1.183 1.00 60.33 H new ATOM 417 N ARG A 26 5.569 2.287 0.335 1.00 25.22 N ATOM 418 CA ARG A 26 5.096 0.990 -0.139 1.00 33.03 C ATOM 419 C ARG A 26 5.449 -0.098 0.864 1.00 2.22 C ATOM 420 O ARG A 26 4.592 -0.881 1.275 1.00 51.15 O ATOM 421 CB ARG A 26 5.717 0.657 -1.496 1.00 30.34 C ATOM 422 CG ARG A 26 4.975 -0.431 -2.252 1.00 65.24 C ATOM 423 CD ARG A 26 5.696 -0.813 -3.533 1.00 53.14 C ATOM 424 NE ARG A 26 4.786 -1.368 -4.535 1.00 1.22 N ATOM 425 CZ ARG A 26 4.848 -2.613 -5.001 1.00 45.21 C ATOM 426 NH1 ARG A 26 5.694 -3.489 -4.470 1.00 54.53 N ATOM 427 NH2 ARG A 26 4.035 -2.989 -5.981 1.00 43.45 N ATOM 0 H ARG A 26 6.193 2.768 -0.313 1.00 25.22 H new ATOM 0 HA ARG A 26 4.013 1.040 -0.248 1.00 33.03 H new ATOM 0 HB2 ARG A 26 5.742 1.560 -2.106 1.00 30.34 H new ATOM 0 HB3 ARG A 26 6.750 0.344 -1.347 1.00 30.34 H new ATOM 0 HG2 ARG A 26 4.871 -1.310 -1.616 1.00 65.24 H new ATOM 0 HG3 ARG A 26 3.968 -0.088 -2.489 1.00 65.24 H new ATOM 0 HD2 ARG A 26 6.194 0.066 -3.944 1.00 53.14 H new ATOM 0 HD3 ARG A 26 6.473 -1.543 -3.307 1.00 53.14 H new ATOM 0 HE ARG A 26 4.054 -0.759 -4.901 1.00 1.22 H new ATOM 0 HH11 ARG A 26 6.301 -3.209 -3.700 1.00 54.53 H new ATOM 0 HH12 ARG A 26 5.736 -4.442 -4.832 1.00 54.53 H new ATOM 0 HH21 ARG A 26 3.367 -2.325 -6.373 1.00 43.45 H new ATOM 0 HH22 ARG A 26 4.078 -3.942 -6.342 1.00 43.45 H new ATOM 441 N LYS A 27 6.714 -0.099 1.272 1.00 2.43 N ATOM 442 CA LYS A 27 7.233 -1.062 2.235 1.00 5.03 C ATOM 443 C LYS A 27 6.400 -1.061 3.515 1.00 43.24 C ATOM 444 O LYS A 27 6.143 -2.110 4.110 1.00 25.31 O ATOM 445 CB LYS A 27 8.689 -0.710 2.553 1.00 63.01 C ATOM 446 CG LYS A 27 9.365 -1.655 3.531 1.00 41.43 C ATOM 447 CD LYS A 27 10.763 -1.168 3.882 1.00 41.42 C ATOM 448 CE LYS A 27 11.461 -2.106 4.854 1.00 14.45 C ATOM 449 NZ LYS A 27 11.746 -3.435 4.251 1.00 41.52 N ATOM 0 H LYS A 27 7.410 0.570 0.943 1.00 2.43 H new ATOM 0 HA LYS A 27 7.178 -2.061 1.803 1.00 5.03 H new ATOM 0 HB2 LYS A 27 9.259 -0.700 1.624 1.00 63.01 H new ATOM 0 HB3 LYS A 27 8.725 0.301 2.960 1.00 63.01 H new ATOM 0 HG2 LYS A 27 8.766 -1.735 4.438 1.00 41.43 H new ATOM 0 HG3 LYS A 27 9.422 -2.653 3.097 1.00 41.43 H new ATOM 0 HD2 LYS A 27 11.356 -1.081 2.972 1.00 41.42 H new ATOM 0 HD3 LYS A 27 10.701 -0.172 4.319 1.00 41.42 H new ATOM 0 HE2 LYS A 27 12.395 -1.652 5.186 1.00 14.45 H new ATOM 0 HE3 LYS A 27 10.838 -2.237 5.739 1.00 14.45 H new ATOM 0 HZ1 LYS A 27 12.353 -3.984 4.892 1.00 41.52 H new ATOM 0 HZ2 LYS A 27 10.853 -3.945 4.098 1.00 41.52 H new ATOM 0 HZ3 LYS A 27 12.232 -3.306 3.340 1.00 41.52 H new ATOM 463 N ASN A 28 5.963 0.120 3.922 1.00 10.23 N ATOM 464 CA ASN A 28 5.192 0.269 5.147 1.00 62.44 C ATOM 465 C ASN A 28 3.837 -0.418 5.008 1.00 60.12 C ATOM 466 O ASN A 28 3.354 -1.063 5.939 1.00 32.32 O ATOM 467 CB ASN A 28 4.993 1.748 5.468 1.00 64.04 C ATOM 468 CG ASN A 28 5.110 2.041 6.948 1.00 15.22 C ATOM 469 OD1 ASN A 28 4.140 1.932 7.697 1.00 4.33 O ATOM 470 ND2 ASN A 28 6.304 2.430 7.380 1.00 63.31 N ATOM 0 H ASN A 28 6.130 0.992 3.420 1.00 10.23 H new ATOM 0 HA ASN A 28 5.743 -0.200 5.962 1.00 62.44 H new ATOM 0 HB2 ASN A 28 5.732 2.337 4.925 1.00 64.04 H new ATOM 0 HB3 ASN A 28 4.011 2.064 5.115 1.00 64.04 H new ATOM 0 HD21 ASN A 28 6.442 2.651 8.366 1.00 63.31 H new ATOM 0 HD22 ASN A 28 7.083 2.508 6.726 1.00 63.31 H new ATOM 477 N THR A 29 3.233 -0.288 3.835 1.00 11.31 N ATOM 478 CA THR A 29 1.943 -0.901 3.560 1.00 55.25 C ATOM 479 C THR A 29 2.060 -2.415 3.434 1.00 70.22 C ATOM 480 O THR A 29 1.179 -3.147 3.889 1.00 54.53 O ATOM 481 CB THR A 29 1.346 -0.357 2.266 1.00 42.51 C ATOM 482 OG1 THR A 29 2.187 0.674 1.745 1.00 11.12 O ATOM 483 CG2 THR A 29 -0.051 0.190 2.489 1.00 22.13 C ATOM 0 H THR A 29 3.620 0.241 3.054 1.00 11.31 H new ATOM 0 HA THR A 29 1.294 -0.657 4.401 1.00 55.25 H new ATOM 0 HB THR A 29 1.279 -1.178 1.552 1.00 42.51 H new ATOM 0 HG1 THR A 29 1.633 1.400 1.389 1.00 11.12 H new ATOM 0 HG21 THR A 29 -0.448 0.570 1.547 1.00 22.13 H new ATOM 0 HG22 THR A 29 -0.698 -0.605 2.861 1.00 22.13 H new ATOM 0 HG23 THR A 29 -0.013 0.999 3.219 1.00 22.13 H new ATOM 491 N ASP A 30 3.141 -2.880 2.806 1.00 35.24 N ATOM 492 CA ASP A 30 3.402 -4.315 2.698 1.00 42.15 C ATOM 493 C ASP A 30 3.406 -4.944 4.079 1.00 21.52 C ATOM 494 O ASP A 30 2.901 -6.045 4.281 1.00 32.45 O ATOM 495 CB ASP A 30 4.743 -4.597 2.007 1.00 71.24 C ATOM 496 CG ASP A 30 4.690 -4.463 0.498 1.00 63.25 C ATOM 497 OD1 ASP A 30 4.122 -5.356 -0.168 1.00 23.31 O ATOM 498 OD2 ASP A 30 5.230 -3.472 -0.032 1.00 71.42 O ATOM 0 H ASP A 30 3.846 -2.287 2.367 1.00 35.24 H new ATOM 0 HA ASP A 30 2.608 -4.750 2.091 1.00 42.15 H new ATOM 0 HB2 ASP A 30 5.495 -3.911 2.398 1.00 71.24 H new ATOM 0 HB3 ASP A 30 5.068 -5.605 2.262 1.00 71.24 H new ATOM 503 N ASN A 31 3.968 -4.225 5.037 1.00 35.24 N ATOM 504 CA ASN A 31 4.010 -4.699 6.412 1.00 53.24 C ATOM 505 C ASN A 31 2.660 -4.512 7.091 1.00 35.32 C ATOM 506 O ASN A 31 2.319 -5.257 8.008 1.00 15.43 O ATOM 507 CB ASN A 31 5.101 -3.980 7.213 1.00 43.21 C ATOM 508 CG ASN A 31 6.507 -4.426 6.854 1.00 52.43 C ATOM 509 OD1 ASN A 31 7.398 -4.447 7.705 1.00 71.22 O ATOM 510 ND2 ASN A 31 6.729 -4.774 5.595 1.00 22.55 N ATOM 0 H ASN A 31 4.401 -3.313 4.889 1.00 35.24 H new ATOM 0 HA ASN A 31 4.246 -5.763 6.385 1.00 53.24 H new ATOM 0 HB2 ASN A 31 5.015 -2.906 7.047 1.00 43.21 H new ATOM 0 HB3 ASN A 31 4.934 -4.152 8.276 1.00 43.21 H new ATOM 0 HD21 ASN A 31 7.661 -5.071 5.305 1.00 22.55 H new ATOM 0 HD22 ASN A 31 5.968 -4.745 4.916 1.00 22.55 H new ATOM 517 N TYR A 32 1.885 -3.526 6.636 1.00 52.22 N ATOM 518 CA TYR A 32 0.555 -3.294 7.195 1.00 4.45 C ATOM 519 C TYR A 32 -0.349 -4.485 6.929 1.00 23.12 C ATOM 520 O TYR A 32 -0.909 -5.076 7.853 1.00 2.31 O ATOM 521 CB TYR A 32 -0.100 -2.034 6.615 1.00 74.01 C ATOM 522 CG TYR A 32 -1.594 -1.998 6.868 1.00 32.41 C ATOM 523 CD1 TYR A 32 -2.094 -1.707 8.128 1.00 73.14 C ATOM 524 CD2 TYR A 32 -2.502 -2.301 5.856 1.00 31.13 C ATOM 525 CE1 TYR A 32 -3.452 -1.715 8.375 1.00 11.12 C ATOM 526 CE2 TYR A 32 -3.862 -2.301 6.096 1.00 35.23 C ATOM 527 CZ TYR A 32 -4.330 -2.012 7.359 1.00 71.14 C ATOM 528 OH TYR A 32 -5.683 -2.029 7.610 1.00 75.20 O ATOM 0 H TYR A 32 2.152 -2.883 5.891 1.00 52.22 H new ATOM 0 HA TYR A 32 0.684 -3.155 8.268 1.00 4.45 H new ATOM 0 HB2 TYR A 32 0.363 -1.151 7.055 1.00 74.01 H new ATOM 0 HB3 TYR A 32 0.086 -1.991 5.542 1.00 74.01 H new ATOM 0 HD1 TYR A 32 -1.410 -1.470 8.929 1.00 73.14 H new ATOM 0 HD2 TYR A 32 -2.137 -2.540 4.868 1.00 31.13 H new ATOM 0 HE1 TYR A 32 -3.824 -1.489 9.363 1.00 11.12 H new ATOM 0 HE2 TYR A 32 -4.554 -2.526 5.298 1.00 35.23 H new ATOM 0 HH TYR A 32 -5.891 -1.392 8.325 1.00 75.20 H new ATOM 538 N ALA A 33 -0.487 -4.831 5.659 1.00 21.41 N ATOM 539 CA ALA A 33 -1.338 -5.938 5.263 1.00 73.20 C ATOM 540 C ALA A 33 -0.790 -7.242 5.826 1.00 3.10 C ATOM 541 O ALA A 33 -1.541 -8.155 6.157 1.00 14.22 O ATOM 542 CB ALA A 33 -1.455 -5.994 3.749 1.00 24.35 C ATOM 0 H ALA A 33 -0.019 -4.359 4.885 1.00 21.41 H new ATOM 0 HA ALA A 33 -2.338 -5.788 5.670 1.00 73.20 H new ATOM 0 HB1 ALA A 33 -2.096 -6.828 3.464 1.00 24.35 H new ATOM 0 HB2 ALA A 33 -1.888 -5.063 3.383 1.00 24.35 H new ATOM 0 HB3 ALA A 33 -0.466 -6.131 3.312 1.00 24.35 H new ATOM 548 N ARG A 34 0.532 -7.304 5.958 1.00 62.32 N ATOM 549 CA ARG A 34 1.194 -8.461 6.546 1.00 24.14 C ATOM 550 C ARG A 34 0.814 -8.605 8.019 1.00 14.23 C ATOM 551 O ARG A 34 0.768 -9.714 8.553 1.00 14.15 O ATOM 552 CB ARG A 34 2.714 -8.321 6.415 1.00 13.43 C ATOM 553 CG ARG A 34 3.431 -9.651 6.293 1.00 51.31 C ATOM 554 CD ARG A 34 3.002 -10.366 5.027 1.00 31.03 C ATOM 555 NE ARG A 34 3.602 -11.693 4.899 1.00 14.42 N ATOM 556 CZ ARG A 34 2.993 -12.734 4.326 1.00 73.41 C ATOM 557 NH1 ARG A 34 1.717 -12.644 3.964 1.00 33.41 N ATOM 558 NH2 ARG A 34 3.651 -13.875 4.146 1.00 63.13 N ATOM 0 H ARG A 34 1.167 -6.562 5.664 1.00 62.32 H new ATOM 0 HA ARG A 34 0.868 -9.353 6.011 1.00 24.14 H new ATOM 0 HB2 ARG A 34 2.942 -7.712 5.540 1.00 13.43 H new ATOM 0 HB3 ARG A 34 3.099 -7.787 7.284 1.00 13.43 H new ATOM 0 HG2 ARG A 34 4.509 -9.491 6.281 1.00 51.31 H new ATOM 0 HG3 ARG A 34 3.211 -10.272 7.162 1.00 51.31 H new ATOM 0 HD2 ARG A 34 1.916 -10.460 5.018 1.00 31.03 H new ATOM 0 HD3 ARG A 34 3.277 -9.762 4.162 1.00 31.03 H new ATOM 0 HE ARG A 34 4.542 -11.832 5.270 1.00 14.42 H new ATOM 0 HH11 ARG A 34 1.201 -11.779 4.124 1.00 33.41 H new ATOM 0 HH12 ARG A 34 1.254 -13.440 3.526 1.00 33.41 H new ATOM 0 HH21 ARG A 34 4.623 -13.956 4.446 1.00 63.13 H new ATOM 0 HH22 ARG A 34 3.184 -14.669 3.708 1.00 63.13 H new ATOM 572 N GLU A 35 0.528 -7.475 8.660 1.00 52.41 N ATOM 573 CA GLU A 35 0.181 -7.445 10.074 1.00 13.12 C ATOM 574 C GLU A 35 -1.209 -8.039 10.305 1.00 74.43 C ATOM 575 O GLU A 35 -1.420 -8.808 11.242 1.00 33.23 O ATOM 576 CB GLU A 35 0.238 -5.999 10.593 1.00 43.55 C ATOM 577 CG GLU A 35 -0.059 -5.846 12.078 1.00 74.25 C ATOM 578 CD GLU A 35 0.020 -4.402 12.541 1.00 13.03 C ATOM 579 OE1 GLU A 35 1.135 -3.933 12.867 1.00 74.02 O ATOM 580 OE2 GLU A 35 -1.029 -3.724 12.582 1.00 75.14 O ATOM 0 H GLU A 35 0.531 -6.558 8.214 1.00 52.41 H new ATOM 0 HA GLU A 35 0.902 -8.050 10.623 1.00 13.12 H new ATOM 0 HB2 GLU A 35 1.229 -5.593 10.391 1.00 43.55 H new ATOM 0 HB3 GLU A 35 -0.474 -5.396 10.030 1.00 43.55 H new ATOM 0 HG2 GLU A 35 -1.054 -6.238 12.288 1.00 74.25 H new ATOM 0 HG3 GLU A 35 0.648 -6.447 12.650 1.00 74.25 H new ATOM 587 N ILE A 36 -2.151 -7.695 9.436 1.00 31.41 N ATOM 588 CA ILE A 36 -3.529 -8.157 9.587 1.00 74.11 C ATOM 589 C ILE A 36 -3.790 -9.448 8.813 1.00 51.34 C ATOM 590 O ILE A 36 -4.810 -10.107 9.019 1.00 31.51 O ATOM 591 CB ILE A 36 -4.541 -7.080 9.150 1.00 50.02 C ATOM 592 CG1 ILE A 36 -4.240 -6.600 7.725 1.00 32.45 C ATOM 593 CG2 ILE A 36 -4.527 -5.914 10.129 1.00 15.15 C ATOM 594 CD1 ILE A 36 -5.210 -5.554 7.222 1.00 54.51 C ATOM 0 H ILE A 36 -1.990 -7.101 8.623 1.00 31.41 H new ATOM 0 HA ILE A 36 -3.666 -8.359 10.649 1.00 74.11 H new ATOM 0 HB ILE A 36 -5.538 -7.520 9.153 1.00 50.02 H new ATOM 0 HG12 ILE A 36 -3.230 -6.192 7.694 1.00 32.45 H new ATOM 0 HG13 ILE A 36 -4.259 -7.456 7.050 1.00 32.45 H new ATOM 0 HG21 ILE A 36 -5.246 -5.161 9.808 1.00 15.15 H new ATOM 0 HG22 ILE A 36 -4.795 -6.271 11.124 1.00 15.15 H new ATOM 0 HG23 ILE A 36 -3.530 -5.475 10.157 1.00 15.15 H new ATOM 0 HD11 ILE A 36 -4.936 -5.261 6.208 1.00 54.51 H new ATOM 0 HD12 ILE A 36 -6.220 -5.965 7.221 1.00 54.51 H new ATOM 0 HD13 ILE A 36 -5.174 -4.681 7.874 1.00 54.51 H new ATOM 606 N GLY A 37 -2.883 -9.796 7.915 1.00 53.53 N ATOM 607 CA GLY A 37 -2.988 -11.054 7.203 1.00 1.41 C ATOM 608 C GLY A 37 -3.731 -10.939 5.884 1.00 12.31 C ATOM 609 O GLY A 37 -4.564 -11.789 5.563 1.00 73.43 O ATOM 0 H GLY A 37 -2.073 -9.229 7.665 1.00 53.53 H new ATOM 0 HA2 GLY A 37 -1.987 -11.442 7.015 1.00 1.41 H new ATOM 0 HA3 GLY A 37 -3.497 -11.780 7.836 1.00 1.41 H new ATOM 613 N GLU A 38 -3.435 -9.896 5.121 1.00 22.05 N ATOM 614 CA GLU A 38 -4.017 -9.731 3.796 1.00 14.54 C ATOM 615 C GLU A 38 -2.910 -9.753 2.744 1.00 31.21 C ATOM 616 O GLU A 38 -2.082 -8.849 2.682 1.00 54.21 O ATOM 617 CB GLU A 38 -4.824 -8.427 3.708 1.00 45.25 C ATOM 618 CG GLU A 38 -5.928 -8.326 4.751 1.00 50.34 C ATOM 619 CD GLU A 38 -6.871 -7.158 4.515 1.00 32.51 C ATOM 620 OE1 GLU A 38 -6.400 -6.049 4.196 1.00 1.31 O ATOM 621 OE2 GLU A 38 -8.096 -7.341 4.672 1.00 64.44 O ATOM 0 H GLU A 38 -2.795 -9.151 5.397 1.00 22.05 H new ATOM 0 HA GLU A 38 -4.703 -10.557 3.609 1.00 14.54 H new ATOM 0 HB2 GLU A 38 -4.147 -7.581 3.824 1.00 45.25 H new ATOM 0 HB3 GLU A 38 -5.265 -8.348 2.714 1.00 45.25 H new ATOM 0 HG2 GLU A 38 -6.502 -9.253 4.754 1.00 50.34 H new ATOM 0 HG3 GLU A 38 -5.478 -8.227 5.739 1.00 50.34 H new ATOM 628 N PRO A 39 -2.863 -10.811 1.919 1.00 44.10 N ATOM 629 CA PRO A 39 -1.813 -10.993 0.911 1.00 74.23 C ATOM 630 C PRO A 39 -1.986 -10.070 -0.298 1.00 11.54 C ATOM 631 O PRO A 39 -1.049 -9.858 -1.073 1.00 13.32 O ATOM 632 CB PRO A 39 -1.967 -12.463 0.481 1.00 41.41 C ATOM 633 CG PRO A 39 -2.976 -13.064 1.407 1.00 34.34 C ATOM 634 CD PRO A 39 -3.814 -11.928 1.912 1.00 10.30 C ATOM 0 HA PRO A 39 -0.830 -10.752 1.315 1.00 74.23 H new ATOM 0 HB2 PRO A 39 -2.299 -12.533 -0.555 1.00 41.41 H new ATOM 0 HB3 PRO A 39 -1.015 -12.990 0.547 1.00 41.41 H new ATOM 0 HG2 PRO A 39 -3.591 -13.799 0.888 1.00 34.34 H new ATOM 0 HG3 PRO A 39 -2.487 -13.583 2.231 1.00 34.34 H new ATOM 0 HD2 PRO A 39 -4.666 -11.732 1.261 1.00 10.30 H new ATOM 0 HD3 PRO A 39 -4.212 -12.128 2.907 1.00 10.30 H new ATOM 642 N VAL A 40 -3.185 -9.528 -0.457 1.00 33.03 N ATOM 643 CA VAL A 40 -3.498 -8.674 -1.593 1.00 61.00 C ATOM 644 C VAL A 40 -3.746 -7.243 -1.130 1.00 3.42 C ATOM 645 O VAL A 40 -4.570 -7.002 -0.250 1.00 5.23 O ATOM 646 CB VAL A 40 -4.739 -9.187 -2.360 1.00 22.21 C ATOM 647 CG1 VAL A 40 -5.017 -8.323 -3.581 1.00 22.02 C ATOM 648 CG2 VAL A 40 -4.555 -10.643 -2.766 1.00 20.41 C ATOM 0 H VAL A 40 -3.961 -9.666 0.191 1.00 33.03 H new ATOM 0 HA VAL A 40 -2.641 -8.697 -2.266 1.00 61.00 H new ATOM 0 HB VAL A 40 -5.599 -9.121 -1.694 1.00 22.21 H new ATOM 0 HG11 VAL A 40 -5.894 -8.704 -4.104 1.00 22.02 H new ATOM 0 HG12 VAL A 40 -5.200 -7.296 -3.266 1.00 22.02 H new ATOM 0 HG13 VAL A 40 -4.156 -8.350 -4.249 1.00 22.02 H new ATOM 0 HG21 VAL A 40 -5.439 -10.985 -3.304 1.00 20.41 H new ATOM 0 HG22 VAL A 40 -3.680 -10.733 -3.410 1.00 20.41 H new ATOM 0 HG23 VAL A 40 -4.414 -11.254 -1.875 1.00 20.41 H new ATOM 658 N VAL A 41 -3.024 -6.304 -1.720 1.00 31.52 N ATOM 659 CA VAL A 41 -3.157 -4.902 -1.367 1.00 43.33 C ATOM 660 C VAL A 41 -3.936 -4.155 -2.443 1.00 13.23 C ATOM 661 O VAL A 41 -3.409 -3.857 -3.518 1.00 34.33 O ATOM 662 CB VAL A 41 -1.783 -4.223 -1.174 1.00 65.33 C ATOM 663 CG1 VAL A 41 -1.952 -2.788 -0.697 1.00 63.22 C ATOM 664 CG2 VAL A 41 -0.920 -5.015 -0.201 1.00 61.13 C ATOM 0 H VAL A 41 -2.336 -6.490 -2.450 1.00 31.52 H new ATOM 0 HA VAL A 41 -3.696 -4.861 -0.421 1.00 43.33 H new ATOM 0 HB VAL A 41 -1.277 -4.204 -2.139 1.00 65.33 H new ATOM 0 HG11 VAL A 41 -0.972 -2.330 -0.568 1.00 63.22 H new ATOM 0 HG12 VAL A 41 -2.522 -2.224 -1.435 1.00 63.22 H new ATOM 0 HG13 VAL A 41 -2.484 -2.781 0.254 1.00 63.22 H new ATOM 0 HG21 VAL A 41 0.043 -4.518 -0.081 1.00 61.13 H new ATOM 0 HG22 VAL A 41 -1.421 -5.074 0.765 1.00 61.13 H new ATOM 0 HG23 VAL A 41 -0.763 -6.021 -0.590 1.00 61.13 H new ATOM 674 N THR A 42 -5.197 -3.884 -2.157 1.00 23.42 N ATOM 675 CA THR A 42 -6.052 -3.142 -3.065 1.00 51.24 C ATOM 676 C THR A 42 -6.166 -1.687 -2.626 1.00 3.23 C ATOM 677 O THR A 42 -5.484 -1.260 -1.688 1.00 23.35 O ATOM 678 CB THR A 42 -7.460 -3.763 -3.113 1.00 51.41 C ATOM 679 OG1 THR A 42 -8.009 -3.824 -1.789 1.00 32.34 O ATOM 680 CG2 THR A 42 -7.422 -5.159 -3.715 1.00 12.11 C ATOM 0 H THR A 42 -5.655 -4.171 -1.292 1.00 23.42 H new ATOM 0 HA THR A 42 -5.602 -3.187 -4.057 1.00 51.24 H new ATOM 0 HB THR A 42 -8.089 -3.134 -3.743 1.00 51.41 H new ATOM 0 HG1 THR A 42 -8.906 -4.218 -1.824 1.00 32.34 H new ATOM 0 HG21 THR A 42 -8.430 -5.574 -3.737 1.00 12.11 H new ATOM 0 HG22 THR A 42 -7.029 -5.107 -4.730 1.00 12.11 H new ATOM 0 HG23 THR A 42 -6.779 -5.799 -3.110 1.00 12.11 H new ATOM 688 N ALA A 43 -7.032 -0.931 -3.295 1.00 4.01 N ATOM 689 CA ALA A 43 -7.314 0.443 -2.900 1.00 5.15 C ATOM 690 C ALA A 43 -7.903 0.469 -1.500 1.00 44.23 C ATOM 691 O ALA A 43 -7.623 1.369 -0.708 1.00 53.25 O ATOM 692 CB ALA A 43 -8.272 1.093 -3.885 1.00 65.34 C ATOM 0 H ALA A 43 -7.550 -1.248 -4.114 1.00 4.01 H new ATOM 0 HA ALA A 43 -6.381 1.007 -2.903 1.00 5.15 H new ATOM 0 HB1 ALA A 43 -8.472 2.119 -3.575 1.00 65.34 H new ATOM 0 HB2 ALA A 43 -7.826 1.095 -4.879 1.00 65.34 H new ATOM 0 HB3 ALA A 43 -9.206 0.532 -3.908 1.00 65.34 H new ATOM 698 N ASP A 44 -8.713 -0.540 -1.202 1.00 45.20 N ATOM 699 CA ASP A 44 -9.324 -0.676 0.111 1.00 42.31 C ATOM 700 C ASP A 44 -8.266 -0.930 1.171 1.00 44.33 C ATOM 701 O ASP A 44 -8.292 -0.327 2.241 1.00 15.33 O ATOM 702 CB ASP A 44 -10.347 -1.810 0.115 1.00 21.33 C ATOM 703 CG ASP A 44 -11.021 -1.970 1.463 1.00 22.23 C ATOM 704 OD1 ASP A 44 -11.845 -1.101 1.818 1.00 23.11 O ATOM 705 OD2 ASP A 44 -10.739 -2.966 2.164 1.00 41.44 O ATOM 0 H ASP A 44 -8.962 -1.280 -1.858 1.00 45.20 H new ATOM 0 HA ASP A 44 -9.835 0.258 0.343 1.00 42.31 H new ATOM 0 HB2 ASP A 44 -11.103 -1.617 -0.646 1.00 21.33 H new ATOM 0 HB3 ASP A 44 -9.853 -2.743 -0.155 1.00 21.33 H new ATOM 710 N VAL A 45 -7.325 -1.813 0.862 1.00 52.43 N ATOM 711 CA VAL A 45 -6.243 -2.127 1.785 1.00 54.43 C ATOM 712 C VAL A 45 -5.385 -0.892 2.037 1.00 64.21 C ATOM 713 O VAL A 45 -5.025 -0.600 3.177 1.00 54.32 O ATOM 714 CB VAL A 45 -5.361 -3.279 1.261 1.00 41.25 C ATOM 715 CG1 VAL A 45 -4.228 -3.584 2.232 1.00 11.23 C ATOM 716 CG2 VAL A 45 -6.206 -4.523 1.023 1.00 2.51 C ATOM 0 H VAL A 45 -7.289 -2.324 -0.020 1.00 52.43 H new ATOM 0 HA VAL A 45 -6.697 -2.450 2.722 1.00 54.43 H new ATOM 0 HB VAL A 45 -4.920 -2.967 0.314 1.00 41.25 H new ATOM 0 HG11 VAL A 45 -3.621 -4.400 1.839 1.00 11.23 H new ATOM 0 HG12 VAL A 45 -3.607 -2.697 2.356 1.00 11.23 H new ATOM 0 HG13 VAL A 45 -4.644 -3.874 3.197 1.00 11.23 H new ATOM 0 HG21 VAL A 45 -5.572 -5.329 0.653 1.00 2.51 H new ATOM 0 HG22 VAL A 45 -6.674 -4.830 1.959 1.00 2.51 H new ATOM 0 HG23 VAL A 45 -6.979 -4.303 0.286 1.00 2.51 H new ATOM 726 N PHE A 46 -5.084 -0.161 0.970 1.00 1.10 N ATOM 727 CA PHE A 46 -4.323 1.080 1.080 1.00 1.11 C ATOM 728 C PHE A 46 -5.093 2.095 1.927 1.00 2.34 C ATOM 729 O PHE A 46 -4.516 2.794 2.760 1.00 52.33 O ATOM 730 CB PHE A 46 -4.044 1.646 -0.316 1.00 21.22 C ATOM 731 CG PHE A 46 -3.030 2.758 -0.336 1.00 43.54 C ATOM 732 CD1 PHE A 46 -1.674 2.472 -0.290 1.00 5.13 C ATOM 733 CD2 PHE A 46 -3.429 4.083 -0.415 1.00 53.51 C ATOM 734 CE1 PHE A 46 -0.736 3.487 -0.316 1.00 10.23 C ATOM 735 CE2 PHE A 46 -2.493 5.101 -0.439 1.00 60.21 C ATOM 736 CZ PHE A 46 -1.145 4.803 -0.393 1.00 34.41 C ATOM 0 H PHE A 46 -5.355 -0.406 0.018 1.00 1.10 H new ATOM 0 HA PHE A 46 -3.371 0.873 1.569 1.00 1.11 H new ATOM 0 HB2 PHE A 46 -3.695 0.839 -0.961 1.00 21.22 H new ATOM 0 HB3 PHE A 46 -4.978 2.013 -0.741 1.00 21.22 H new ATOM 0 HD1 PHE A 46 -1.347 1.444 -0.233 1.00 5.13 H new ATOM 0 HD2 PHE A 46 -4.481 4.323 -0.458 1.00 53.51 H new ATOM 0 HE1 PHE A 46 0.317 3.250 -0.276 1.00 10.23 H new ATOM 0 HE2 PHE A 46 -2.816 6.130 -0.494 1.00 60.21 H new ATOM 0 HZ PHE A 46 -0.413 5.597 -0.417 1.00 34.41 H new ATOM 746 N ARG A 47 -6.403 2.155 1.709 1.00 44.21 N ATOM 747 CA ARG A 47 -7.290 3.021 2.484 1.00 22.34 C ATOM 748 C ARG A 47 -7.219 2.685 3.973 1.00 25.13 C ATOM 749 O ARG A 47 -7.022 3.567 4.813 1.00 61.52 O ATOM 750 CB ARG A 47 -8.728 2.859 1.983 1.00 11.52 C ATOM 751 CG ARG A 47 -9.764 3.641 2.776 1.00 22.13 C ATOM 752 CD ARG A 47 -11.171 3.319 2.298 1.00 34.40 C ATOM 753 NE ARG A 47 -11.353 3.638 0.881 1.00 64.45 N ATOM 754 CZ ARG A 47 -11.577 2.729 -0.067 1.00 3.34 C ATOM 755 NH1 ARG A 47 -11.711 1.446 0.252 1.00 62.21 N ATOM 756 NH2 ARG A 47 -11.677 3.103 -1.335 1.00 75.42 N ATOM 0 H ARG A 47 -6.880 1.607 0.993 1.00 44.21 H new ATOM 0 HA ARG A 47 -6.968 4.054 2.352 1.00 22.34 H new ATOM 0 HB2 ARG A 47 -8.774 3.174 0.940 1.00 11.52 H new ATOM 0 HB3 ARG A 47 -8.991 1.802 2.009 1.00 11.52 H new ATOM 0 HG2 ARG A 47 -9.672 3.403 3.836 1.00 22.13 H new ATOM 0 HG3 ARG A 47 -9.576 4.710 2.672 1.00 22.13 H new ATOM 0 HD2 ARG A 47 -11.377 2.261 2.461 1.00 34.40 H new ATOM 0 HD3 ARG A 47 -11.893 3.879 2.892 1.00 34.40 H new ATOM 0 HE ARG A 47 -11.305 4.618 0.602 1.00 64.45 H new ATOM 0 HH11 ARG A 47 -11.643 1.153 1.227 1.00 62.21 H new ATOM 0 HH12 ARG A 47 -11.882 0.754 -0.478 1.00 62.21 H new ATOM 0 HH21 ARG A 47 -11.582 4.087 -1.585 1.00 75.42 H new ATOM 0 HH22 ARG A 47 -11.848 2.406 -2.060 1.00 75.42 H new ATOM 770 N LYS A 48 -7.373 1.403 4.287 1.00 20.31 N ATOM 771 CA LYS A 48 -7.334 0.937 5.668 1.00 1.54 C ATOM 772 C LYS A 48 -5.952 1.159 6.272 1.00 51.13 C ATOM 773 O LYS A 48 -5.820 1.448 7.464 1.00 2.13 O ATOM 774 CB LYS A 48 -7.706 -0.545 5.737 1.00 22.43 C ATOM 775 CG LYS A 48 -9.093 -0.854 5.195 1.00 71.12 C ATOM 776 CD LYS A 48 -9.369 -2.352 5.161 1.00 65.13 C ATOM 777 CE LYS A 48 -8.312 -3.108 4.368 1.00 1.44 C ATOM 778 NZ LYS A 48 -8.694 -4.527 4.133 1.00 3.23 N ATOM 0 H LYS A 48 -7.527 0.665 3.600 1.00 20.31 H new ATOM 0 HA LYS A 48 -8.059 1.511 6.244 1.00 1.54 H new ATOM 0 HB2 LYS A 48 -6.970 -1.122 5.177 1.00 22.43 H new ATOM 0 HB3 LYS A 48 -7.649 -0.877 6.774 1.00 22.43 H new ATOM 0 HG2 LYS A 48 -9.843 -0.361 5.814 1.00 71.12 H new ATOM 0 HG3 LYS A 48 -9.190 -0.444 4.190 1.00 71.12 H new ATOM 0 HD2 LYS A 48 -9.403 -2.738 6.180 1.00 65.13 H new ATOM 0 HD3 LYS A 48 -10.350 -2.530 4.720 1.00 65.13 H new ATOM 0 HE2 LYS A 48 -8.155 -2.612 3.410 1.00 1.44 H new ATOM 0 HE3 LYS A 48 -7.364 -3.073 4.904 1.00 1.44 H new ATOM 0 HZ1 LYS A 48 -7.859 -5.064 3.823 1.00 3.23 H new ATOM 0 HZ2 LYS A 48 -9.062 -4.938 5.014 1.00 3.23 H new ATOM 0 HZ3 LYS A 48 -9.428 -4.572 3.397 1.00 3.23 H new ATOM 792 N ALA A 49 -4.927 1.022 5.439 1.00 73.31 N ATOM 793 CA ALA A 49 -3.553 1.235 5.868 1.00 63.42 C ATOM 794 C ALA A 49 -3.345 2.666 6.329 1.00 3.24 C ATOM 795 O ALA A 49 -2.781 2.904 7.395 1.00 52.51 O ATOM 796 CB ALA A 49 -2.592 0.910 4.740 1.00 53.10 C ATOM 0 H ALA A 49 -5.024 0.763 4.457 1.00 73.31 H new ATOM 0 HA ALA A 49 -3.354 0.569 6.708 1.00 63.42 H new ATOM 0 HB1 ALA A 49 -1.568 1.074 5.076 1.00 53.10 H new ATOM 0 HB2 ALA A 49 -2.715 -0.132 4.446 1.00 53.10 H new ATOM 0 HB3 ALA A 49 -2.802 1.555 3.886 1.00 53.10 H new