USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 474 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 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.145 USER MOD Single : A 44 THR OG1 : rot -169:sc= 0.476 USER MOD Single : A 48 HIS : no HD1:sc= -2.11 K(o=-2.1,f=-2.8) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.369 USER MOD Single : A 61 HIS : no HD1:sc= -3.61! K(o=-3.6!,f=-4.2) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 74 HIS : no HD1:sc= -0.359 K(o=-0.36,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 6.465 2.984 -15.538 1.00 73.22 N ATOM 70 CA GLN A 25 7.382 3.069 -16.668 1.00 42.12 C ATOM 71 C GLN A 25 7.268 4.423 -17.361 1.00 2.01 C ATOM 72 O GLN A 25 8.272 5.091 -17.608 1.00 42.31 O ATOM 73 CB GLN A 25 7.100 1.946 -17.668 1.00 14.13 C ATOM 74 CG GLN A 25 5.628 1.801 -18.019 1.00 72.41 C ATOM 75 CD GLN A 25 5.343 0.557 -18.838 1.00 25.34 C ATOM 76 OE1 GLN A 25 4.566 -0.306 -18.428 1.00 53.31 O ATOM 77 NE2 GLN A 25 5.974 0.457 -20.002 1.00 53.22 N ATOM 0 HA GLN A 25 8.398 2.960 -16.287 1.00 42.12 H new ATOM 0 HB2 GLN A 25 7.666 2.132 -18.581 1.00 14.13 H new ATOM 0 HB3 GLN A 25 7.461 1.004 -17.256 1.00 14.13 H new ATOM 0 HG2 GLN A 25 5.041 1.769 -17.101 1.00 72.41 H new ATOM 0 HG3 GLN A 25 5.303 2.680 -18.575 1.00 72.41 H new ATOM 0 HE21 GLN A 25 6.609 1.196 -20.303 1.00 53.22 H new ATOM 0 HE22 GLN A 25 5.823 -0.359 -20.595 1.00 53.22 H new ATOM 86 N ASP A 26 6.040 4.821 -17.672 1.00 14.21 N ATOM 87 CA ASP A 26 5.794 6.096 -18.336 1.00 2.21 C ATOM 88 C ASP A 26 5.332 7.150 -17.334 1.00 44.35 C ATOM 89 O ASP A 26 4.203 7.104 -16.844 1.00 25.30 O ATOM 90 CB ASP A 26 4.747 5.928 -19.438 1.00 11.32 C ATOM 91 CG ASP A 26 4.923 6.931 -20.561 1.00 61.35 C ATOM 92 OD1 ASP A 26 5.763 6.683 -21.452 1.00 21.20 O ATOM 93 OD2 ASP A 26 4.220 7.963 -20.551 1.00 23.31 O ATOM 0 H ASP A 26 5.199 4.279 -17.475 1.00 14.21 H new ATOM 0 HA ASP A 26 6.730 6.431 -18.783 1.00 2.21 H new ATOM 0 HB2 ASP A 26 4.809 4.918 -19.844 1.00 11.32 H new ATOM 0 HB3 ASP A 26 3.751 6.038 -19.009 1.00 11.32 H new ATOM 98 N LEU A 27 6.212 8.099 -17.034 1.00 43.13 N ATOM 99 CA LEU A 27 5.896 9.165 -16.090 1.00 53.10 C ATOM 100 C LEU A 27 6.868 10.331 -16.239 1.00 52.11 C ATOM 101 O LEU A 27 8.072 10.178 -16.036 1.00 24.22 O ATOM 102 CB LEU A 27 5.936 8.632 -14.657 1.00 4.43 C ATOM 103 CG LEU A 27 5.903 9.685 -13.548 1.00 54.02 C ATOM 104 CD1 LEU A 27 4.639 9.541 -12.714 1.00 3.22 C ATOM 105 CD2 LEU A 27 7.140 9.574 -12.669 1.00 71.03 C ATOM 0 H LEU A 27 7.150 8.152 -17.431 1.00 43.13 H new ATOM 0 HA LEU A 27 4.891 9.525 -16.309 1.00 53.10 H new ATOM 0 HB2 LEU A 27 5.090 7.959 -14.517 1.00 4.43 H new ATOM 0 HB3 LEU A 27 6.841 8.036 -14.538 1.00 4.43 H new ATOM 0 HG LEU A 27 5.899 10.672 -14.010 1.00 54.02 H new ATOM 0 HD11 LEU A 27 4.632 10.298 -11.930 1.00 3.22 H new ATOM 0 HD12 LEU A 27 3.765 9.672 -13.352 1.00 3.22 H new ATOM 0 HD13 LEU A 27 4.613 8.550 -12.261 1.00 3.22 H new ATOM 0 HD21 LEU A 27 7.099 10.331 -11.886 1.00 71.03 H new ATOM 0 HD22 LEU A 27 7.176 8.584 -12.215 1.00 71.03 H new ATOM 0 HD23 LEU A 27 8.032 9.728 -13.276 1.00 71.03 H new ATOM 117 N ASP A 28 6.336 11.496 -16.593 1.00 24.00 N ATOM 118 CA ASP A 28 7.156 12.689 -16.766 1.00 4.41 C ATOM 119 C ASP A 28 8.155 12.833 -15.622 1.00 24.20 C ATOM 120 O ASP A 28 7.792 12.725 -14.450 1.00 72.15 O ATOM 121 CB ASP A 28 6.272 13.935 -16.846 1.00 71.42 C ATOM 122 CG ASP A 28 6.824 14.977 -17.799 1.00 23.32 C ATOM 123 OD1 ASP A 28 8.011 15.338 -17.658 1.00 41.44 O ATOM 124 OD2 ASP A 28 6.070 15.431 -18.684 1.00 55.21 O ATOM 0 H ASP A 28 5.341 11.639 -16.766 1.00 24.00 H new ATOM 0 HA ASP A 28 7.711 12.586 -17.699 1.00 4.41 H new ATOM 0 HB2 ASP A 28 5.271 13.647 -17.168 1.00 71.42 H new ATOM 0 HB3 ASP A 28 6.174 14.372 -15.852 1.00 71.42 H new ATOM 129 N ILE A 29 9.415 13.075 -15.970 1.00 14.31 N ATOM 130 CA ILE A 29 10.465 13.233 -14.972 1.00 44.22 C ATOM 131 C ILE A 29 10.122 14.341 -13.982 1.00 53.25 C ATOM 132 O ILE A 29 10.646 14.378 -12.870 1.00 3.41 O ATOM 133 CB ILE A 29 11.822 13.549 -15.629 1.00 2.43 C ATOM 134 CG1 ILE A 29 12.917 13.650 -14.565 1.00 22.33 C ATOM 135 CG2 ILE A 29 11.735 14.840 -16.430 1.00 71.41 C ATOM 136 CD1 ILE A 29 13.052 12.404 -13.717 1.00 40.20 C ATOM 0 H ILE A 29 9.733 13.166 -16.935 1.00 14.31 H new ATOM 0 HA ILE A 29 10.539 12.285 -14.440 1.00 44.22 H new ATOM 0 HB ILE A 29 12.077 12.737 -16.311 1.00 2.43 H new ATOM 0 HG12 ILE A 29 13.870 13.852 -15.054 1.00 22.33 H new ATOM 0 HG13 ILE A 29 12.705 14.500 -13.916 1.00 22.33 H new ATOM 0 HG21 ILE A 29 12.702 15.050 -16.888 1.00 71.41 H new ATOM 0 HG22 ILE A 29 10.980 14.735 -17.209 1.00 71.41 H new ATOM 0 HG23 ILE A 29 11.461 15.661 -15.768 1.00 71.41 H new ATOM 0 HD11 ILE A 29 13.847 12.547 -12.985 1.00 40.20 H new ATOM 0 HD12 ILE A 29 12.112 12.212 -13.200 1.00 40.20 H new ATOM 0 HD13 ILE A 29 13.295 11.554 -14.355 1.00 40.20 H new ATOM 148 N ALA A 30 9.236 15.242 -14.395 1.00 74.31 N ATOM 149 CA ALA A 30 8.818 16.349 -13.544 1.00 24.34 C ATOM 150 C ALA A 30 7.868 15.872 -12.450 1.00 52.54 C ATOM 151 O ALA A 30 7.890 16.381 -11.329 1.00 64.43 O ATOM 152 CB ALA A 30 8.162 17.438 -14.378 1.00 42.44 C ATOM 0 H ALA A 30 8.794 15.227 -15.314 1.00 74.31 H new ATOM 0 HA ALA A 30 9.706 16.761 -13.064 1.00 24.34 H new ATOM 0 HB1 ALA A 30 7.855 18.258 -13.729 1.00 42.44 H new ATOM 0 HB2 ALA A 30 8.872 17.807 -15.118 1.00 42.44 H new ATOM 0 HB3 ALA A 30 7.288 17.031 -14.886 1.00 42.44 H new ATOM 158 N VAL A 31 7.032 14.894 -12.784 1.00 41.12 N ATOM 159 CA VAL A 31 6.073 14.349 -11.830 1.00 65.15 C ATOM 160 C VAL A 31 6.765 13.461 -10.802 1.00 64.25 C ATOM 161 O VAL A 31 6.266 13.273 -9.693 1.00 51.21 O ATOM 162 CB VAL A 31 4.976 13.534 -12.541 1.00 43.20 C ATOM 163 CG1 VAL A 31 4.073 12.853 -11.524 1.00 4.22 C ATOM 164 CG2 VAL A 31 4.168 14.427 -13.470 1.00 60.15 C ATOM 0 H VAL A 31 6.999 14.463 -13.708 1.00 41.12 H new ATOM 0 HA VAL A 31 5.614 15.197 -11.322 1.00 65.15 H new ATOM 0 HB VAL A 31 5.454 12.760 -13.142 1.00 43.20 H new ATOM 0 HG11 VAL A 31 3.304 12.282 -12.045 1.00 4.22 H new ATOM 0 HG12 VAL A 31 4.666 12.181 -10.903 1.00 4.22 H new ATOM 0 HG13 VAL A 31 3.601 13.607 -10.894 1.00 4.22 H new ATOM 0 HG21 VAL A 31 3.397 13.835 -13.964 1.00 60.15 H new ATOM 0 HG22 VAL A 31 3.699 15.224 -12.892 1.00 60.15 H new ATOM 0 HG23 VAL A 31 4.828 14.863 -14.220 1.00 60.15 H new ATOM 174 N TRP A 32 7.917 12.917 -11.179 1.00 2.34 N ATOM 175 CA TRP A 32 8.679 12.048 -10.288 1.00 52.54 C ATOM 176 C TRP A 32 9.350 12.856 -9.183 1.00 33.25 C ATOM 177 O TRP A 32 9.168 12.574 -7.997 1.00 51.32 O ATOM 178 CB TRP A 32 9.732 11.271 -11.079 1.00 72.44 C ATOM 179 CG TRP A 32 10.424 10.216 -10.270 1.00 0.33 C ATOM 180 CD1 TRP A 32 9.841 9.159 -9.630 1.00 43.54 C ATOM 181 CD2 TRP A 32 11.829 10.119 -10.011 1.00 71.13 C ATOM 182 NE1 TRP A 32 10.799 8.411 -8.990 1.00 63.02 N ATOM 183 CE2 TRP A 32 12.027 8.978 -9.209 1.00 72.02 C ATOM 184 CE3 TRP A 32 12.939 10.883 -10.381 1.00 70.11 C ATOM 185 CZ2 TRP A 32 13.289 8.586 -8.771 1.00 41.23 C ATOM 186 CZ3 TRP A 32 14.191 10.493 -9.945 1.00 60.14 C ATOM 187 CH2 TRP A 32 14.358 9.353 -9.148 1.00 61.22 C ATOM 0 H TRP A 32 8.344 13.062 -12.094 1.00 2.34 H new ATOM 0 HA TRP A 32 7.986 11.343 -9.828 1.00 52.54 H new ATOM 0 HB2 TRP A 32 9.257 10.804 -11.941 1.00 72.44 H new ATOM 0 HB3 TRP A 32 10.475 11.969 -11.464 1.00 72.44 H new ATOM 0 HD1 TRP A 32 8.783 8.943 -9.628 1.00 43.54 H new ATOM 0 HE1 TRP A 32 10.624 7.570 -8.441 1.00 63.02 H new ATOM 0 HE3 TRP A 32 12.821 11.762 -10.997 1.00 70.11 H new ATOM 0 HZ2 TRP A 32 13.420 7.708 -8.156 1.00 41.23 H new ATOM 0 HZ3 TRP A 32 15.056 11.077 -10.223 1.00 60.14 H new ATOM 0 HH2 TRP A 32 15.350 9.074 -8.825 1.00 61.22 H new ATOM 198 N LEU A 33 10.125 13.860 -9.576 1.00 61.13 N ATOM 199 CA LEU A 33 10.823 14.709 -8.617 1.00 63.02 C ATOM 200 C LEU A 33 9.849 15.642 -7.906 1.00 11.14 C ATOM 201 O LEU A 33 10.141 16.153 -6.825 1.00 13.31 O ATOM 202 CB LEU A 33 11.906 15.526 -9.324 1.00 3.34 C ATOM 203 CG LEU A 33 13.173 14.765 -9.717 1.00 34.31 C ATOM 204 CD1 LEU A 33 13.405 14.854 -11.217 1.00 42.21 C ATOM 205 CD2 LEU A 33 14.376 15.302 -8.956 1.00 30.32 C ATOM 0 H LEU A 33 10.286 14.106 -10.553 1.00 61.13 H new ATOM 0 HA LEU A 33 11.290 14.065 -7.872 1.00 63.02 H new ATOM 0 HB2 LEU A 33 11.474 15.962 -10.225 1.00 3.34 H new ATOM 0 HB3 LEU A 33 12.190 16.354 -8.674 1.00 3.34 H new ATOM 0 HG LEU A 33 13.040 13.716 -9.452 1.00 34.31 H new ATOM 0 HD11 LEU A 33 14.311 14.307 -11.478 1.00 42.21 H new ATOM 0 HD12 LEU A 33 12.555 14.420 -11.743 1.00 42.21 H new ATOM 0 HD13 LEU A 33 13.516 15.899 -11.507 1.00 42.21 H new ATOM 0 HD21 LEU A 33 15.268 14.749 -9.249 1.00 30.32 H new ATOM 0 HD22 LEU A 33 14.512 16.358 -9.188 1.00 30.32 H new ATOM 0 HD23 LEU A 33 14.211 15.185 -7.885 1.00 30.32 H new ATOM 217 N ALA A 34 8.690 15.858 -8.519 1.00 34.24 N ATOM 218 CA ALA A 34 7.670 16.726 -7.942 1.00 24.31 C ATOM 219 C ALA A 34 7.225 16.216 -6.575 1.00 41.42 C ATOM 220 O ALA A 34 6.712 16.977 -5.754 1.00 2.41 O ATOM 221 CB ALA A 34 6.478 16.836 -8.881 1.00 20.45 C ATOM 0 H ALA A 34 8.434 15.444 -9.415 1.00 34.24 H new ATOM 0 HA ALA A 34 8.104 17.717 -7.807 1.00 24.31 H new ATOM 0 HB1 ALA A 34 5.724 17.487 -8.438 1.00 20.45 H new ATOM 0 HB2 ALA A 34 6.803 17.254 -9.834 1.00 20.45 H new ATOM 0 HB3 ALA A 34 6.052 15.846 -9.045 1.00 20.45 H new ATOM 227 N THR A 35 7.423 14.924 -6.337 1.00 24.40 N ATOM 228 CA THR A 35 7.041 14.312 -5.071 1.00 15.24 C ATOM 229 C THR A 35 7.912 14.822 -3.928 1.00 60.34 C ATOM 230 O THR A 35 7.506 14.799 -2.766 1.00 60.24 O ATOM 231 CB THR A 35 7.143 12.777 -5.134 1.00 64.43 C ATOM 232 OG1 THR A 35 6.506 12.195 -3.991 1.00 44.13 O ATOM 233 CG2 THR A 35 8.598 12.334 -5.191 1.00 33.42 C ATOM 0 H THR A 35 7.846 14.280 -7.005 1.00 24.40 H new ATOM 0 HA THR A 35 6.004 14.592 -4.886 1.00 15.24 H new ATOM 0 HB THR A 35 6.640 12.439 -6.040 1.00 64.43 H new ATOM 0 HG1 THR A 35 6.574 11.219 -4.040 1.00 44.13 H new ATOM 0 HG21 THR A 35 8.646 11.246 -5.235 1.00 33.42 H new ATOM 0 HG22 THR A 35 9.072 12.754 -6.078 1.00 33.42 H new ATOM 0 HG23 THR A 35 9.120 12.684 -4.301 1.00 33.42 H new ATOM 241 N VAL A 36 9.112 15.282 -4.266 1.00 44.21 N ATOM 242 CA VAL A 36 10.041 15.799 -3.268 1.00 42.53 C ATOM 243 C VAL A 36 10.278 17.293 -3.460 1.00 15.43 C ATOM 244 O VAL A 36 11.209 17.864 -2.891 1.00 20.43 O ATOM 245 CB VAL A 36 11.394 15.065 -3.327 1.00 10.33 C ATOM 246 CG1 VAL A 36 11.244 13.630 -2.845 1.00 41.22 C ATOM 247 CG2 VAL A 36 11.962 15.106 -4.737 1.00 55.45 C ATOM 0 H VAL A 36 9.464 15.307 -5.223 1.00 44.21 H new ATOM 0 HA VAL A 36 9.585 15.628 -2.293 1.00 42.53 H new ATOM 0 HB VAL A 36 12.093 15.575 -2.664 1.00 10.33 H new ATOM 0 HG11 VAL A 36 12.210 13.127 -2.894 1.00 41.22 H new ATOM 0 HG12 VAL A 36 10.885 13.628 -1.816 1.00 41.22 H new ATOM 0 HG13 VAL A 36 10.530 13.106 -3.480 1.00 41.22 H new ATOM 0 HG21 VAL A 36 12.918 14.583 -4.760 1.00 55.45 H new ATOM 0 HG22 VAL A 36 11.267 14.622 -5.423 1.00 55.45 H new ATOM 0 HG23 VAL A 36 12.109 16.143 -5.040 1.00 55.45 H new ATOM 257 N HIS A 37 9.427 17.923 -4.265 1.00 4.15 N ATOM 258 CA HIS A 37 9.543 19.353 -4.531 1.00 32.44 C ATOM 259 C HIS A 37 10.853 19.668 -5.247 1.00 34.15 C ATOM 260 O HIS A 37 11.553 20.617 -4.892 1.00 51.44 O ATOM 261 CB HIS A 37 9.458 20.144 -3.225 1.00 40.23 C ATOM 262 CG HIS A 37 8.382 19.662 -2.301 1.00 44.32 C ATOM 263 ND1 HIS A 37 8.645 19.091 -1.074 1.00 12.43 N ATOM 264 CD2 HIS A 37 7.035 19.670 -2.430 1.00 41.25 C ATOM 265 CE1 HIS A 37 7.506 18.767 -0.489 1.00 15.53 C ATOM 266 NE2 HIS A 37 6.513 19.109 -1.291 1.00 64.31 N ATOM 0 H HIS A 37 8.651 17.466 -4.744 1.00 4.15 H new ATOM 0 HA HIS A 37 8.717 19.646 -5.179 1.00 32.44 H new ATOM 0 HB2 HIS A 37 10.418 20.087 -2.712 1.00 40.23 H new ATOM 0 HB3 HIS A 37 9.283 21.194 -3.457 1.00 40.23 H new ATOM 0 HD2 HIS A 37 6.475 20.048 -3.273 1.00 41.25 H new ATOM 0 HE1 HIS A 37 7.404 18.302 0.480 1.00 15.53 H new ATOM 0 HE2 HIS A 37 5.521 18.978 -1.096 1.00 64.31 H new ATOM 274 N LEU A 38 11.178 18.866 -6.254 1.00 63.11 N ATOM 275 CA LEU A 38 12.405 19.059 -7.020 1.00 31.21 C ATOM 276 C LEU A 38 12.164 18.813 -8.506 1.00 14.12 C ATOM 277 O LEU A 38 13.091 18.500 -9.251 1.00 42.11 O ATOM 278 CB LEU A 38 13.502 18.123 -6.508 1.00 55.11 C ATOM 279 CG LEU A 38 13.957 18.348 -5.066 1.00 12.21 C ATOM 280 CD1 LEU A 38 14.920 17.254 -4.633 1.00 73.50 C ATOM 281 CD2 LEU A 38 14.603 19.718 -4.918 1.00 53.22 C ATOM 0 H LEU A 38 10.610 18.076 -6.560 1.00 63.11 H new ATOM 0 HA LEU A 38 12.727 20.092 -6.889 1.00 31.21 H new ATOM 0 HB2 LEU A 38 13.148 17.096 -6.600 1.00 55.11 H new ATOM 0 HB3 LEU A 38 14.369 18.221 -7.161 1.00 55.11 H new ATOM 0 HG LEU A 38 13.081 18.309 -4.419 1.00 12.21 H new ATOM 0 HD11 LEU A 38 15.233 17.431 -3.604 1.00 73.50 H new ATOM 0 HD12 LEU A 38 14.424 16.286 -4.700 1.00 73.50 H new ATOM 0 HD13 LEU A 38 15.794 17.260 -5.284 1.00 73.50 H new ATOM 0 HD21 LEU A 38 14.921 19.861 -3.885 1.00 53.22 H new ATOM 0 HD22 LEU A 38 15.469 19.785 -5.577 1.00 53.22 H new ATOM 0 HD23 LEU A 38 13.883 20.491 -5.186 1.00 53.22 H new ATOM 293 N GLU A 39 10.912 18.959 -8.929 1.00 12.40 N ATOM 294 CA GLU A 39 10.550 18.754 -10.327 1.00 12.54 C ATOM 295 C GLU A 39 11.355 19.676 -11.238 1.00 11.30 C ATOM 296 O GLU A 39 11.543 19.387 -12.419 1.00 54.54 O ATOM 297 CB GLU A 39 9.053 18.999 -10.530 1.00 30.52 C ATOM 298 CG GLU A 39 8.669 20.469 -10.519 1.00 31.41 C ATOM 299 CD GLU A 39 7.175 20.680 -10.371 1.00 13.12 C ATOM 300 OE1 GLU A 39 6.678 20.618 -9.227 1.00 31.34 O ATOM 301 OE2 GLU A 39 6.502 20.908 -11.398 1.00 65.31 O ATOM 0 H GLU A 39 10.132 19.218 -8.325 1.00 12.40 H new ATOM 0 HA GLU A 39 10.781 17.721 -10.588 1.00 12.54 H new ATOM 0 HB2 GLU A 39 8.747 18.560 -11.479 1.00 30.52 H new ATOM 0 HB3 GLU A 39 8.499 18.482 -9.746 1.00 30.52 H new ATOM 0 HG2 GLU A 39 9.186 20.970 -9.700 1.00 31.41 H new ATOM 0 HG3 GLU A 39 9.008 20.936 -11.443 1.00 31.41 H new ATOM 308 N GLN A 40 11.827 20.786 -10.679 1.00 52.24 N ATOM 309 CA GLN A 40 12.610 21.751 -11.442 1.00 24.10 C ATOM 310 C GLN A 40 13.860 21.099 -12.024 1.00 21.31 C ATOM 311 O GLN A 40 14.409 21.567 -13.022 1.00 24.54 O ATOM 312 CB GLN A 40 13.004 22.934 -10.556 1.00 53.31 C ATOM 313 CG GLN A 40 13.918 22.553 -9.403 1.00 13.44 C ATOM 314 CD GLN A 40 13.591 23.304 -8.127 1.00 32.14 C ATOM 315 OE1 GLN A 40 12.583 23.032 -7.474 1.00 20.25 O ATOM 316 NE2 GLN A 40 14.443 24.255 -7.764 1.00 45.10 N ATOM 0 H GLN A 40 11.681 21.039 -9.702 1.00 52.24 H new ATOM 0 HA GLN A 40 11.993 22.112 -12.265 1.00 24.10 H new ATOM 0 HB2 GLN A 40 13.500 23.687 -11.169 1.00 53.31 H new ATOM 0 HB3 GLN A 40 12.101 23.394 -10.156 1.00 53.31 H new ATOM 0 HG2 GLN A 40 13.839 21.481 -9.220 1.00 13.44 H new ATOM 0 HG3 GLN A 40 14.952 22.753 -9.683 1.00 13.44 H new ATOM 0 HE21 GLN A 40 15.266 24.447 -8.335 1.00 45.10 H new ATOM 0 HE22 GLN A 40 14.275 24.793 -6.914 1.00 45.10 H new ATOM 325 N TYR A 41 14.304 20.017 -11.394 1.00 65.22 N ATOM 326 CA TYR A 41 15.491 19.302 -11.848 1.00 24.21 C ATOM 327 C TYR A 41 15.187 18.477 -13.094 1.00 60.55 C ATOM 328 O TYR A 41 16.087 17.907 -13.710 1.00 62.24 O ATOM 329 CB TYR A 41 16.020 18.393 -10.737 1.00 64.44 C ATOM 330 CG TYR A 41 17.263 18.925 -10.059 1.00 74.13 C ATOM 331 CD1 TYR A 41 18.360 19.342 -10.803 1.00 34.21 C ATOM 332 CD2 TYR A 41 17.339 19.012 -8.675 1.00 34.24 C ATOM 333 CE1 TYR A 41 19.497 19.828 -10.187 1.00 73.04 C ATOM 334 CE2 TYR A 41 18.471 19.498 -8.051 1.00 2.15 C ATOM 335 CZ TYR A 41 19.548 19.904 -8.811 1.00 54.42 C ATOM 336 OH TYR A 41 20.678 20.389 -8.194 1.00 40.53 O ATOM 0 H TYR A 41 13.860 19.616 -10.568 1.00 65.22 H new ATOM 0 HA TYR A 41 16.254 20.039 -12.100 1.00 24.21 H new ATOM 0 HB2 TYR A 41 15.239 18.255 -9.989 1.00 64.44 H new ATOM 0 HB3 TYR A 41 16.237 17.410 -11.156 1.00 64.44 H new ATOM 0 HD1 TYR A 41 18.323 19.285 -11.881 1.00 34.21 H new ATOM 0 HD2 TYR A 41 16.498 18.694 -8.076 1.00 34.24 H new ATOM 0 HE1 TYR A 41 20.342 20.147 -10.780 1.00 73.04 H new ATOM 0 HE2 TYR A 41 18.513 19.560 -6.974 1.00 2.15 H new ATOM 0 HH TYR A 41 20.551 20.377 -7.222 1.00 40.53 H new ATOM 346 N ALA A 42 13.911 18.418 -13.460 1.00 53.13 N ATOM 347 CA ALA A 42 13.486 17.666 -14.634 1.00 61.32 C ATOM 348 C ALA A 42 14.124 18.222 -15.903 1.00 32.21 C ATOM 349 O ALA A 42 14.282 17.508 -16.893 1.00 45.14 O ATOM 350 CB ALA A 42 11.969 17.683 -14.752 1.00 43.22 C ATOM 0 H ALA A 42 13.153 18.882 -12.960 1.00 53.13 H new ATOM 0 HA ALA A 42 13.818 16.635 -14.514 1.00 61.32 H new ATOM 0 HB1 ALA A 42 11.666 17.118 -15.633 1.00 43.22 H new ATOM 0 HB2 ALA A 42 11.530 17.231 -13.862 1.00 43.22 H new ATOM 0 HB3 ALA A 42 11.623 18.712 -14.845 1.00 43.22 H new ATOM 356 N ASP A 43 14.487 19.499 -15.866 1.00 13.10 N ATOM 357 CA ASP A 43 15.108 20.151 -17.013 1.00 54.02 C ATOM 358 C ASP A 43 16.392 19.433 -17.417 1.00 13.11 C ATOM 359 O ASP A 43 16.473 18.840 -18.493 1.00 34.40 O ATOM 360 CB ASP A 43 15.407 21.617 -16.694 1.00 31.52 C ATOM 361 CG ASP A 43 14.873 22.561 -17.753 1.00 61.41 C ATOM 362 OD1 ASP A 43 15.197 22.362 -18.943 1.00 10.01 O ATOM 363 OD2 ASP A 43 14.131 23.498 -17.392 1.00 73.54 O ATOM 0 H ASP A 43 14.362 20.104 -15.054 1.00 13.10 H new ATOM 0 HA ASP A 43 14.409 20.105 -17.848 1.00 54.02 H new ATOM 0 HB2 ASP A 43 14.968 21.873 -15.729 1.00 31.52 H new ATOM 0 HB3 ASP A 43 16.484 21.753 -16.600 1.00 31.52 H new ATOM 368 N THR A 44 17.395 19.492 -16.547 1.00 23.21 N ATOM 369 CA THR A 44 18.676 18.850 -16.813 1.00 62.33 C ATOM 370 C THR A 44 18.496 17.365 -17.109 1.00 41.34 C ATOM 371 O THR A 44 19.240 16.785 -17.900 1.00 40.04 O ATOM 372 CB THR A 44 19.643 19.011 -15.625 1.00 62.02 C ATOM 373 OG1 THR A 44 20.848 18.278 -15.871 1.00 62.53 O ATOM 374 CG2 THR A 44 19.001 18.524 -14.335 1.00 64.50 C ATOM 0 H THR A 44 17.345 19.978 -15.652 1.00 23.21 H new ATOM 0 HA THR A 44 19.101 19.343 -17.687 1.00 62.33 H new ATOM 0 HB THR A 44 19.878 20.070 -15.518 1.00 62.02 H new ATOM 0 HG1 THR A 44 21.380 18.237 -15.049 1.00 62.53 H new ATOM 0 HG21 THR A 44 19.703 18.648 -13.510 1.00 64.50 H new ATOM 0 HG22 THR A 44 18.100 19.104 -14.135 1.00 64.50 H new ATOM 0 HG23 THR A 44 18.739 17.471 -14.434 1.00 64.50 H new ATOM 382 N PHE A 45 17.503 16.755 -16.470 1.00 44.41 N ATOM 383 CA PHE A 45 17.226 15.337 -16.665 1.00 53.22 C ATOM 384 C PHE A 45 16.791 15.061 -18.101 1.00 60.45 C ATOM 385 O PHE A 45 17.359 14.204 -18.779 1.00 72.21 O ATOM 386 CB PHE A 45 16.141 14.870 -15.693 1.00 74.20 C ATOM 387 CG PHE A 45 16.631 13.873 -14.682 1.00 14.12 C ATOM 388 CD1 PHE A 45 17.619 14.216 -13.774 1.00 1.53 C ATOM 389 CD2 PHE A 45 16.103 12.593 -14.640 1.00 31.42 C ATOM 390 CE1 PHE A 45 18.072 13.302 -12.842 1.00 30.24 C ATOM 391 CE2 PHE A 45 16.552 11.674 -13.710 1.00 35.03 C ATOM 392 CZ PHE A 45 17.538 12.029 -12.810 1.00 61.54 C ATOM 0 H PHE A 45 16.877 17.221 -15.813 1.00 44.41 H new ATOM 0 HA PHE A 45 18.143 14.782 -16.469 1.00 53.22 H new ATOM 0 HB2 PHE A 45 15.735 15.736 -15.170 1.00 74.20 H new ATOM 0 HB3 PHE A 45 15.322 14.428 -16.260 1.00 74.20 H new ATOM 0 HD1 PHE A 45 18.041 15.210 -13.795 1.00 1.53 H new ATOM 0 HD2 PHE A 45 15.332 12.310 -15.341 1.00 31.42 H new ATOM 0 HE1 PHE A 45 18.843 13.583 -12.139 1.00 30.24 H new ATOM 0 HE2 PHE A 45 16.132 10.679 -13.687 1.00 35.03 H new ATOM 0 HZ PHE A 45 17.890 11.312 -12.083 1.00 61.54 H new ATOM 402 N ARG A 46 15.780 15.792 -18.559 1.00 32.05 N ATOM 403 CA ARG A 46 15.267 15.625 -19.913 1.00 61.00 C ATOM 404 C ARG A 46 16.374 15.834 -20.943 1.00 34.52 C ATOM 405 O ARG A 46 16.505 15.061 -21.893 1.00 11.35 O ATOM 406 CB ARG A 46 14.123 16.606 -20.173 1.00 14.34 C ATOM 407 CG ARG A 46 12.940 16.424 -19.235 1.00 50.43 C ATOM 408 CD ARG A 46 12.252 17.749 -18.943 1.00 21.32 C ATOM 409 NE ARG A 46 10.944 17.840 -19.586 1.00 43.02 N ATOM 410 CZ ARG A 46 10.772 18.201 -20.853 1.00 10.11 C ATOM 411 NH1 ARG A 46 11.819 18.503 -21.608 1.00 22.30 N ATOM 412 NH2 ARG A 46 9.550 18.261 -21.367 1.00 20.43 N ATOM 0 H ARG A 46 15.300 16.506 -18.012 1.00 32.05 H new ATOM 0 HA ARG A 46 14.892 14.606 -20.009 1.00 61.00 H new ATOM 0 HB2 ARG A 46 14.500 17.624 -20.076 1.00 14.34 H new ATOM 0 HB3 ARG A 46 13.782 16.489 -21.202 1.00 14.34 H new ATOM 0 HG2 ARG A 46 12.225 15.732 -19.679 1.00 50.43 H new ATOM 0 HG3 ARG A 46 13.280 15.976 -18.301 1.00 50.43 H new ATOM 0 HD2 ARG A 46 12.135 17.867 -17.866 1.00 21.32 H new ATOM 0 HD3 ARG A 46 12.883 18.569 -19.287 1.00 21.32 H new ATOM 0 HE ARG A 46 10.118 17.614 -19.032 1.00 43.02 H new ATOM 0 HH11 ARG A 46 12.760 18.459 -21.217 1.00 22.30 H new ATOM 0 HH12 ARG A 46 11.684 18.780 -22.580 1.00 22.30 H new ATOM 0 HH21 ARG A 46 8.742 18.030 -20.789 1.00 20.43 H new ATOM 0 HH22 ARG A 46 9.419 18.538 -22.340 1.00 20.43 H new ATOM 426 N ARG A 47 17.166 16.882 -20.748 1.00 4.23 N ATOM 427 CA ARG A 47 18.260 17.193 -21.660 1.00 41.31 C ATOM 428 C ARG A 47 19.312 16.088 -21.644 1.00 44.41 C ATOM 429 O ARG A 47 20.159 16.010 -22.535 1.00 72.32 O ATOM 430 CB ARG A 47 18.903 18.530 -21.283 1.00 75.42 C ATOM 431 CG ARG A 47 19.567 19.237 -22.453 1.00 11.33 C ATOM 432 CD ARG A 47 18.552 19.995 -23.295 1.00 22.50 C ATOM 433 NE ARG A 47 18.583 21.430 -23.030 1.00 4.40 N ATOM 434 CZ ARG A 47 17.849 22.316 -23.693 1.00 51.34 C ATOM 435 NH1 ARG A 47 17.030 21.915 -24.656 1.00 12.41 N ATOM 436 NH2 ARG A 47 17.933 23.606 -23.394 1.00 55.33 N ATOM 0 H ARG A 47 17.071 17.531 -19.967 1.00 4.23 H new ATOM 0 HA ARG A 47 17.850 17.266 -22.667 1.00 41.31 H new ATOM 0 HB2 ARG A 47 18.141 19.184 -20.860 1.00 75.42 H new ATOM 0 HB3 ARG A 47 19.646 18.360 -20.503 1.00 75.42 H new ATOM 0 HG2 ARG A 47 20.322 19.929 -22.080 1.00 11.33 H new ATOM 0 HG3 ARG A 47 20.084 18.506 -23.075 1.00 11.33 H new ATOM 0 HD2 ARG A 47 18.753 19.817 -24.352 1.00 22.50 H new ATOM 0 HD3 ARG A 47 17.553 19.610 -23.091 1.00 22.50 H new ATOM 0 HE ARG A 47 19.203 21.771 -22.295 1.00 4.40 H new ATOM 0 HH11 ARG A 47 16.963 20.924 -24.889 1.00 12.41 H new ATOM 0 HH12 ARG A 47 16.467 22.597 -25.164 1.00 12.41 H new ATOM 0 HH21 ARG A 47 18.562 23.918 -22.654 1.00 55.33 H new ATOM 0 HH22 ARG A 47 17.369 24.286 -23.904 1.00 55.33 H new ATOM 450 N HIS A 48 19.254 15.237 -20.625 1.00 13.00 N ATOM 451 CA HIS A 48 20.202 14.136 -20.493 1.00 15.22 C ATOM 452 C HIS A 48 19.736 12.920 -21.288 1.00 41.21 C ATOM 453 O HIS A 48 20.458 11.931 -21.407 1.00 74.23 O ATOM 454 CB HIS A 48 20.378 13.761 -19.021 1.00 74.11 C ATOM 455 CG HIS A 48 21.810 13.630 -18.604 1.00 10.14 C ATOM 456 ND1 HIS A 48 22.329 12.481 -18.046 1.00 64.21 N ATOM 457 CD2 HIS A 48 22.835 14.512 -18.666 1.00 55.35 C ATOM 458 CE1 HIS A 48 23.611 12.662 -17.783 1.00 1.45 C ATOM 459 NE2 HIS A 48 23.943 13.887 -18.150 1.00 73.00 N ATOM 0 H HIS A 48 18.561 15.288 -19.879 1.00 13.00 H new ATOM 0 HA HIS A 48 21.161 14.464 -20.894 1.00 15.22 H new ATOM 0 HB2 HIS A 48 19.895 14.517 -18.402 1.00 74.11 H new ATOM 0 HB3 HIS A 48 19.865 12.818 -18.831 1.00 74.11 H new ATOM 0 HD2 HIS A 48 22.790 15.520 -19.050 1.00 55.35 H new ATOM 0 HE1 HIS A 48 24.275 11.933 -17.343 1.00 1.45 H new ATOM 0 HE2 HIS A 48 24.871 14.301 -18.064 1.00 73.00 H new ATOM 467 N GLY A 49 18.525 13.001 -21.830 1.00 53.51 N ATOM 468 CA GLY A 49 17.984 11.901 -22.606 1.00 72.10 C ATOM 469 C GLY A 49 17.008 11.056 -21.811 1.00 63.53 C ATOM 470 O GLY A 49 16.688 9.932 -22.201 1.00 72.13 O ATOM 0 H GLY A 49 17.909 13.809 -21.745 1.00 53.51 H new ATOM 0 HA2 GLY A 49 17.482 12.296 -23.489 1.00 72.10 H new ATOM 0 HA3 GLY A 49 18.802 11.272 -22.958 1.00 72.10 H new ATOM 474 N LEU A 50 16.536 11.594 -20.693 1.00 12.51 N ATOM 475 CA LEU A 50 15.592 10.881 -19.839 1.00 53.44 C ATOM 476 C LEU A 50 14.505 11.820 -19.326 1.00 52.53 C ATOM 477 O LEU A 50 14.679 12.490 -18.308 1.00 74.52 O ATOM 478 CB LEU A 50 16.325 10.239 -18.661 1.00 34.35 C ATOM 479 CG LEU A 50 17.608 10.936 -18.207 1.00 72.13 C ATOM 480 CD1 LEU A 50 17.777 10.816 -16.701 1.00 12.13 C ATOM 481 CD2 LEU A 50 18.814 10.354 -18.929 1.00 65.21 C ATOM 0 H LEU A 50 16.791 12.522 -20.356 1.00 12.51 H new ATOM 0 HA LEU A 50 15.120 10.100 -20.434 1.00 53.44 H new ATOM 0 HB2 LEU A 50 15.640 10.195 -17.814 1.00 34.35 H new ATOM 0 HB3 LEU A 50 16.569 9.211 -18.928 1.00 34.35 H new ATOM 0 HG LEU A 50 17.533 11.994 -18.460 1.00 72.13 H new ATOM 0 HD11 LEU A 50 18.695 11.318 -16.397 1.00 12.13 H new ATOM 0 HD12 LEU A 50 16.927 11.281 -16.201 1.00 12.13 H new ATOM 0 HD13 LEU A 50 17.830 9.763 -16.424 1.00 12.13 H new ATOM 0 HD21 LEU A 50 19.719 10.862 -18.594 1.00 65.21 H new ATOM 0 HD22 LEU A 50 18.892 9.290 -18.707 1.00 65.21 H new ATOM 0 HD23 LEU A 50 18.697 10.493 -20.004 1.00 65.21 H new ATOM 493 N ALA A 51 13.383 11.863 -20.037 1.00 52.14 N ATOM 494 CA ALA A 51 12.266 12.717 -19.652 1.00 31.44 C ATOM 495 C ALA A 51 11.230 11.936 -18.850 1.00 74.25 C ATOM 496 O ALA A 51 10.126 12.422 -18.602 1.00 74.13 O ATOM 497 CB ALA A 51 11.625 13.337 -20.884 1.00 61.45 C ATOM 0 H ALA A 51 13.223 11.316 -20.883 1.00 52.14 H new ATOM 0 HA ALA A 51 12.653 13.515 -19.018 1.00 31.44 H new ATOM 0 HB1 ALA A 51 10.793 13.972 -20.581 1.00 61.45 H new ATOM 0 HB2 ALA A 51 12.364 13.937 -21.416 1.00 61.45 H new ATOM 0 HB3 ALA A 51 11.259 12.547 -21.540 1.00 61.45 H new ATOM 503 N THR A 52 11.591 10.721 -18.448 1.00 44.41 N ATOM 504 CA THR A 52 10.692 9.872 -17.677 1.00 4.54 C ATOM 505 C THR A 52 11.459 9.055 -16.643 1.00 44.34 C ATOM 506 O THR A 52 12.630 8.731 -16.839 1.00 43.42 O ATOM 507 CB THR A 52 9.903 8.915 -18.589 1.00 62.30 C ATOM 508 OG1 THR A 52 10.806 8.155 -19.400 1.00 44.43 O ATOM 509 CG2 THR A 52 8.940 9.686 -19.479 1.00 20.30 C ATOM 0 H THR A 52 12.501 10.303 -18.644 1.00 44.41 H new ATOM 0 HA THR A 52 9.992 10.534 -17.166 1.00 4.54 H new ATOM 0 HB THR A 52 9.327 8.239 -17.957 1.00 62.30 H new ATOM 0 HG1 THR A 52 10.296 7.548 -19.976 1.00 44.43 H new ATOM 0 HG21 THR A 52 8.394 8.989 -20.114 1.00 20.30 H new ATOM 0 HG22 THR A 52 8.235 10.240 -18.859 1.00 20.30 H new ATOM 0 HG23 THR A 52 9.500 10.383 -20.103 1.00 20.30 H new ATOM 517 N ALA A 53 10.791 8.724 -15.543 1.00 44.31 N ATOM 518 CA ALA A 53 11.410 7.942 -14.480 1.00 41.11 C ATOM 519 C ALA A 53 11.977 6.633 -15.020 1.00 53.41 C ATOM 520 O ALA A 53 13.153 6.328 -14.827 1.00 51.43 O ATOM 521 CB ALA A 53 10.403 7.667 -13.373 1.00 62.42 C ATOM 0 H ALA A 53 9.821 8.985 -15.365 1.00 44.31 H new ATOM 0 HA ALA A 53 12.236 8.523 -14.069 1.00 41.11 H new ATOM 0 HB1 ALA A 53 10.879 7.082 -12.586 1.00 62.42 H new ATOM 0 HB2 ALA A 53 10.049 8.612 -12.960 1.00 62.42 H new ATOM 0 HB3 ALA A 53 9.559 7.110 -13.779 1.00 62.42 H new ATOM 527 N GLY A 54 11.131 5.862 -15.697 1.00 43.35 N ATOM 528 CA GLY A 54 11.567 4.595 -16.254 1.00 74.20 C ATOM 529 C GLY A 54 12.771 4.743 -17.163 1.00 12.45 C ATOM 530 O GLY A 54 13.606 3.844 -17.249 1.00 42.00 O ATOM 0 H GLY A 54 10.152 6.092 -15.869 1.00 43.35 H new ATOM 0 HA2 GLY A 54 11.811 3.910 -15.442 1.00 74.20 H new ATOM 0 HA3 GLY A 54 10.746 4.146 -16.814 1.00 74.20 H new ATOM 534 N ALA A 55 12.860 5.881 -17.843 1.00 53.51 N ATOM 535 CA ALA A 55 13.971 6.145 -18.749 1.00 75.24 C ATOM 536 C ALA A 55 15.242 6.480 -17.977 1.00 32.22 C ATOM 537 O ALA A 55 16.348 6.367 -18.504 1.00 71.32 O ATOM 538 CB ALA A 55 13.617 7.276 -19.703 1.00 53.13 C ATOM 0 H ALA A 55 12.176 6.635 -17.784 1.00 53.51 H new ATOM 0 HA ALA A 55 14.157 5.241 -19.328 1.00 75.24 H new ATOM 0 HB1 ALA A 55 14.456 7.462 -20.374 1.00 53.13 H new ATOM 0 HB2 ALA A 55 12.740 6.998 -20.287 1.00 53.13 H new ATOM 0 HB3 ALA A 55 13.401 8.179 -19.132 1.00 53.13 H new ATOM 544 N ALA A 56 15.076 6.893 -16.725 1.00 1.33 N ATOM 545 CA ALA A 56 16.211 7.244 -15.879 1.00 72.54 C ATOM 546 C ALA A 56 16.558 6.104 -14.927 1.00 45.23 C ATOM 547 O ALA A 56 17.596 6.130 -14.266 1.00 4.41 O ATOM 548 CB ALA A 56 15.914 8.515 -15.098 1.00 21.11 C ATOM 0 H ALA A 56 14.167 6.993 -16.274 1.00 1.33 H new ATOM 0 HA ALA A 56 17.073 7.420 -16.523 1.00 72.54 H new ATOM 0 HB1 ALA A 56 16.770 8.765 -14.471 1.00 21.11 H new ATOM 0 HB2 ALA A 56 15.722 9.333 -15.793 1.00 21.11 H new ATOM 0 HB3 ALA A 56 15.037 8.359 -14.470 1.00 21.11 H new ATOM 554 N ARG A 57 15.684 5.106 -14.862 1.00 72.45 N ATOM 555 CA ARG A 57 15.898 3.958 -13.989 1.00 61.25 C ATOM 556 C ARG A 57 17.291 3.370 -14.197 1.00 33.43 C ATOM 557 O ARG A 57 17.543 2.679 -15.183 1.00 24.54 O ATOM 558 CB ARG A 57 14.837 2.887 -14.249 1.00 53.35 C ATOM 559 CG ARG A 57 14.030 2.517 -13.015 1.00 65.45 C ATOM 560 CD ARG A 57 13.826 1.013 -12.914 1.00 42.14 C ATOM 561 NE ARG A 57 12.690 0.671 -12.063 1.00 3.14 N ATOM 562 CZ ARG A 57 12.343 -0.576 -11.767 1.00 31.44 C ATOM 563 NH1 ARG A 57 13.040 -1.595 -12.251 1.00 2.11 N ATOM 564 NH2 ARG A 57 11.296 -0.807 -10.984 1.00 63.23 N ATOM 0 H ARG A 57 14.820 5.069 -15.404 1.00 72.45 H new ATOM 0 HA ARG A 57 15.815 4.298 -12.957 1.00 61.25 H new ATOM 0 HB2 ARG A 57 14.158 3.241 -15.024 1.00 53.35 H new ATOM 0 HB3 ARG A 57 15.324 1.992 -14.636 1.00 53.35 H new ATOM 0 HG2 ARG A 57 14.542 2.877 -12.123 1.00 65.45 H new ATOM 0 HG3 ARG A 57 13.061 3.015 -13.049 1.00 65.45 H new ATOM 0 HD2 ARG A 57 13.669 0.601 -13.911 1.00 42.14 H new ATOM 0 HD3 ARG A 57 14.729 0.551 -12.516 1.00 42.14 H new ATOM 0 HE ARG A 57 12.132 1.432 -11.675 1.00 3.14 H new ATOM 0 HH11 ARG A 57 13.845 -1.422 -12.853 1.00 2.11 H new ATOM 0 HH12 ARG A 57 12.771 -2.552 -12.022 1.00 2.11 H new ATOM 0 HH21 ARG A 57 10.757 -0.026 -10.609 1.00 63.23 H new ATOM 0 HH22 ARG A 57 11.030 -1.765 -10.757 1.00 63.23 H new ATOM 578 N GLY A 58 18.192 3.650 -13.260 1.00 35.23 N ATOM 579 CA GLY A 58 19.547 3.142 -13.358 1.00 63.54 C ATOM 580 C GLY A 58 20.577 4.137 -12.862 1.00 62.12 C ATOM 581 O GLY A 58 21.668 3.754 -12.439 1.00 25.43 O ATOM 0 H GLY A 58 18.007 4.220 -12.435 1.00 35.23 H new ATOM 0 HA2 GLY A 58 19.629 2.221 -12.781 1.00 63.54 H new ATOM 0 HA3 GLY A 58 19.762 2.888 -14.396 1.00 63.54 H new ATOM 585 N LEU A 59 20.232 5.419 -12.915 1.00 62.34 N ATOM 586 CA LEU A 59 21.136 6.473 -12.469 1.00 51.31 C ATOM 587 C LEU A 59 21.658 6.185 -11.065 1.00 41.02 C ATOM 588 O LEU A 59 20.944 5.637 -10.227 1.00 10.14 O ATOM 589 CB LEU A 59 20.423 7.827 -12.493 1.00 21.45 C ATOM 590 CG LEU A 59 20.629 8.672 -13.750 1.00 4.23 C ATOM 591 CD1 LEU A 59 19.819 9.956 -13.668 1.00 51.42 C ATOM 592 CD2 LEU A 59 22.106 8.983 -13.947 1.00 70.11 C ATOM 0 H LEU A 59 19.333 5.753 -13.262 1.00 62.34 H new ATOM 0 HA LEU A 59 21.984 6.504 -13.153 1.00 51.31 H new ATOM 0 HB2 LEU A 59 19.354 7.654 -12.367 1.00 21.45 H new ATOM 0 HB3 LEU A 59 20.756 8.406 -11.632 1.00 21.45 H new ATOM 0 HG LEU A 59 20.280 8.101 -14.610 1.00 4.23 H new ATOM 0 HD11 LEU A 59 19.978 10.545 -14.571 1.00 51.42 H new ATOM 0 HD12 LEU A 59 18.760 9.713 -13.575 1.00 51.42 H new ATOM 0 HD13 LEU A 59 20.137 10.532 -12.799 1.00 51.42 H new ATOM 0 HD21 LEU A 59 22.234 9.585 -14.846 1.00 70.11 H new ATOM 0 HD22 LEU A 59 22.480 9.535 -13.085 1.00 70.11 H new ATOM 0 HD23 LEU A 59 22.663 8.052 -14.051 1.00 70.11 H new ATOM 604 N GLY A 60 22.909 6.560 -10.816 1.00 1.32 N ATOM 605 CA GLY A 60 23.505 6.336 -9.512 1.00 30.32 C ATOM 606 C GLY A 60 23.932 7.625 -8.840 1.00 2.44 C ATOM 607 O GLY A 60 23.699 8.715 -9.365 1.00 31.43 O ATOM 0 H GLY A 60 23.520 7.015 -11.494 1.00 1.32 H new ATOM 0 HA2 GLY A 60 22.790 5.817 -8.874 1.00 30.32 H new ATOM 0 HA3 GLY A 60 24.370 5.682 -9.619 1.00 30.32 H new ATOM 611 N HIS A 61 24.559 7.504 -7.674 1.00 33.15 N ATOM 612 CA HIS A 61 25.019 8.670 -6.928 1.00 34.03 C ATOM 613 C HIS A 61 26.092 9.425 -7.707 1.00 33.43 C ATOM 614 O HIS A 61 25.924 10.600 -8.032 1.00 23.54 O ATOM 615 CB HIS A 61 25.565 8.246 -5.564 1.00 10.41 C ATOM 616 CG HIS A 61 24.711 8.685 -4.414 1.00 62.11 C ATOM 617 ND1 HIS A 61 24.469 10.010 -4.119 1.00 23.12 N ATOM 618 CD2 HIS A 61 24.039 7.965 -3.485 1.00 43.23 C ATOM 619 CE1 HIS A 61 23.687 10.086 -3.057 1.00 50.30 C ATOM 620 NE2 HIS A 61 23.411 8.859 -2.654 1.00 2.25 N ATOM 0 H HIS A 61 24.760 6.610 -7.225 1.00 33.15 H new ATOM 0 HA HIS A 61 24.168 9.335 -6.780 1.00 34.03 H new ATOM 0 HB2 HIS A 61 25.660 7.160 -5.541 1.00 10.41 H new ATOM 0 HB3 HIS A 61 26.567 8.657 -5.439 1.00 10.41 H new ATOM 0 HD2 HIS A 61 24.004 6.888 -3.411 1.00 43.23 H new ATOM 0 HE1 HIS A 61 23.333 10.997 -2.597 1.00 50.30 H new ATOM 0 HE2 HIS A 61 22.826 8.615 -1.855 1.00 2.25 H new ATOM 628 N GLU A 62 27.193 8.741 -8.002 1.00 10.03 N ATOM 629 CA GLU A 62 28.293 9.349 -8.741 1.00 63.51 C ATOM 630 C GLU A 62 27.813 9.891 -10.084 1.00 75.20 C ATOM 631 O GLU A 62 28.432 10.784 -10.661 1.00 73.34 O ATOM 632 CB GLU A 62 29.413 8.329 -8.961 1.00 41.45 C ATOM 633 CG GLU A 62 30.718 8.701 -8.276 1.00 75.34 C ATOM 634 CD GLU A 62 31.487 9.770 -9.028 1.00 24.55 C ATOM 635 OE1 GLU A 62 31.963 9.482 -10.146 1.00 72.31 O ATOM 636 OE2 GLU A 62 31.615 10.893 -8.497 1.00 72.25 O ATOM 0 H GLU A 62 27.347 7.767 -7.741 1.00 10.03 H new ATOM 0 HA GLU A 62 28.678 10.180 -8.151 1.00 63.51 H new ATOM 0 HB2 GLU A 62 29.084 7.356 -8.595 1.00 41.45 H new ATOM 0 HB3 GLU A 62 29.591 8.223 -10.031 1.00 41.45 H new ATOM 0 HG2 GLU A 62 30.507 9.053 -7.266 1.00 75.34 H new ATOM 0 HG3 GLU A 62 31.340 7.811 -8.180 1.00 75.34 H new ATOM 643 N GLU A 63 26.705 9.343 -10.574 1.00 52.24 N ATOM 644 CA GLU A 63 26.142 9.771 -11.850 1.00 21.02 C ATOM 645 C GLU A 63 25.356 11.069 -11.690 1.00 3.33 C ATOM 646 O GLU A 63 25.362 11.925 -12.575 1.00 43.34 O ATOM 647 CB GLU A 63 25.235 8.681 -12.424 1.00 31.53 C ATOM 648 CG GLU A 63 25.822 7.283 -12.319 1.00 31.03 C ATOM 649 CD GLU A 63 27.268 7.222 -12.772 1.00 74.20 C ATOM 650 OE1 GLU A 63 27.509 7.272 -13.996 1.00 52.21 O ATOM 651 OE2 GLU A 63 28.158 7.124 -11.902 1.00 31.24 O ATOM 0 H GLU A 63 26.180 8.603 -10.108 1.00 52.24 H new ATOM 0 HA GLU A 63 26.967 9.948 -12.540 1.00 21.02 H new ATOM 0 HB2 GLU A 63 24.278 8.704 -11.902 1.00 31.53 H new ATOM 0 HB3 GLU A 63 25.032 8.903 -13.472 1.00 31.53 H new ATOM 0 HG2 GLU A 63 25.754 6.941 -11.286 1.00 31.03 H new ATOM 0 HG3 GLU A 63 25.227 6.597 -12.922 1.00 31.03 H new ATOM 658 N LEU A 64 24.680 11.209 -10.555 1.00 25.54 N ATOM 659 CA LEU A 64 23.889 12.402 -10.277 1.00 33.10 C ATOM 660 C LEU A 64 24.786 13.625 -10.115 1.00 34.14 C ATOM 661 O LEU A 64 24.378 14.750 -10.402 1.00 15.41 O ATOM 662 CB LEU A 64 23.050 12.199 -9.014 1.00 11.01 C ATOM 663 CG LEU A 64 21.572 11.876 -9.235 1.00 14.35 C ATOM 664 CD1 LEU A 64 21.341 10.374 -9.191 1.00 30.22 C ATOM 665 CD2 LEU A 64 20.711 12.580 -8.195 1.00 42.34 C ATOM 0 H LEU A 64 24.664 10.510 -9.812 1.00 25.54 H new ATOM 0 HA LEU A 64 23.224 12.572 -11.124 1.00 33.10 H new ATOM 0 HB2 LEU A 64 23.495 11.391 -8.432 1.00 11.01 H new ATOM 0 HB3 LEU A 64 23.117 13.103 -8.408 1.00 11.01 H new ATOM 0 HG LEU A 64 21.285 12.238 -10.222 1.00 14.35 H new ATOM 0 HD11 LEU A 64 20.283 10.164 -9.350 1.00 30.22 H new ATOM 0 HD12 LEU A 64 21.928 9.892 -9.973 1.00 30.22 H new ATOM 0 HD13 LEU A 64 21.645 9.987 -8.218 1.00 30.22 H new ATOM 0 HD21 LEU A 64 19.662 12.339 -8.367 1.00 42.34 H new ATOM 0 HD22 LEU A 64 21.000 12.248 -7.198 1.00 42.34 H new ATOM 0 HD23 LEU A 64 20.853 13.658 -8.274 1.00 42.34 H new ATOM 677 N LYS A 65 26.011 13.397 -9.654 1.00 32.40 N ATOM 678 CA LYS A 65 26.968 14.478 -9.456 1.00 43.33 C ATOM 679 C LYS A 65 27.320 15.143 -10.783 1.00 60.14 C ATOM 680 O LYS A 65 27.409 16.367 -10.869 1.00 43.34 O ATOM 681 CB LYS A 65 28.238 13.947 -8.787 1.00 42.05 C ATOM 682 CG LYS A 65 27.975 13.193 -7.495 1.00 43.42 C ATOM 683 CD LYS A 65 29.212 12.447 -7.023 1.00 41.34 C ATOM 684 CE LYS A 65 28.880 11.468 -5.908 1.00 24.11 C ATOM 685 NZ LYS A 65 28.485 12.168 -4.655 1.00 32.05 N ATOM 0 H LYS A 65 26.364 12.472 -9.410 1.00 32.40 H new ATOM 0 HA LYS A 65 26.507 15.223 -8.807 1.00 43.33 H new ATOM 0 HB2 LYS A 65 28.757 13.288 -9.483 1.00 42.05 H new ATOM 0 HB3 LYS A 65 28.906 14.783 -8.580 1.00 42.05 H new ATOM 0 HG2 LYS A 65 27.654 13.893 -6.723 1.00 43.42 H new ATOM 0 HG3 LYS A 65 27.158 12.487 -7.644 1.00 43.42 H new ATOM 0 HD2 LYS A 65 29.656 11.909 -7.861 1.00 41.34 H new ATOM 0 HD3 LYS A 65 29.957 13.161 -6.672 1.00 41.34 H new ATOM 0 HE2 LYS A 65 28.070 10.813 -6.229 1.00 24.11 H new ATOM 0 HE3 LYS A 65 29.744 10.833 -5.712 1.00 24.11 H new ATOM 0 HZ1 LYS A 65 28.267 11.466 -3.919 1.00 32.05 H new ATOM 0 HZ2 LYS A 65 29.267 12.774 -4.334 1.00 32.05 H new ATOM 0 HZ3 LYS A 65 27.645 12.754 -4.835 1.00 32.05 H new ATOM 699 N GLN A 66 27.517 14.328 -11.814 1.00 72.35 N ATOM 700 CA GLN A 66 27.858 14.838 -13.137 1.00 53.31 C ATOM 701 C GLN A 66 26.608 15.296 -13.882 1.00 45.25 C ATOM 702 O GLN A 66 26.698 15.960 -14.917 1.00 32.45 O ATOM 703 CB GLN A 66 28.586 13.766 -13.949 1.00 31.42 C ATOM 704 CG GLN A 66 30.097 13.801 -13.786 1.00 70.41 C ATOM 705 CD GLN A 66 30.830 13.400 -15.051 1.00 53.13 C ATOM 706 OE1 GLN A 66 31.328 14.250 -15.790 1.00 10.45 O ATOM 707 NE2 GLN A 66 30.899 12.099 -15.309 1.00 3.32 N ATOM 0 H GLN A 66 27.446 13.312 -11.759 1.00 72.35 H new ATOM 0 HA GLN A 66 28.518 15.696 -13.009 1.00 53.31 H new ATOM 0 HB2 GLN A 66 28.219 12.784 -13.650 1.00 31.42 H new ATOM 0 HB3 GLN A 66 28.340 13.891 -15.003 1.00 31.42 H new ATOM 0 HG2 GLN A 66 30.404 14.806 -13.496 1.00 70.41 H new ATOM 0 HG3 GLN A 66 30.387 13.132 -12.975 1.00 70.41 H new ATOM 0 HE21 GLN A 66 30.472 11.429 -14.669 1.00 3.32 H new ATOM 0 HE22 GLN A 66 31.379 11.770 -16.147 1.00 3.32 H new ATOM 716 N LEU A 67 25.445 14.938 -13.352 1.00 15.12 N ATOM 717 CA LEU A 67 24.176 15.312 -13.967 1.00 52.01 C ATOM 718 C LEU A 67 23.919 16.808 -13.820 1.00 1.35 C ATOM 719 O LEU A 67 23.165 17.398 -14.592 1.00 43.42 O ATOM 720 CB LEU A 67 23.028 14.521 -13.337 1.00 10.55 C ATOM 721 CG LEU A 67 22.292 13.553 -14.263 1.00 31.23 C ATOM 722 CD1 LEU A 67 21.166 12.853 -13.517 1.00 63.21 C ATOM 723 CD2 LEU A 67 21.751 14.287 -15.481 1.00 64.33 C ATOM 0 H LEU A 67 25.354 14.389 -12.497 1.00 15.12 H new ATOM 0 HA LEU A 67 24.232 15.075 -15.029 1.00 52.01 H new ATOM 0 HB2 LEU A 67 23.423 13.955 -12.493 1.00 10.55 H new ATOM 0 HB3 LEU A 67 22.303 15.229 -12.935 1.00 10.55 H new ATOM 0 HG LEU A 67 23.000 12.797 -14.604 1.00 31.23 H new ATOM 0 HD11 LEU A 67 20.653 12.168 -14.192 1.00 63.21 H new ATOM 0 HD12 LEU A 67 21.578 12.294 -12.677 1.00 63.21 H new ATOM 0 HD13 LEU A 67 20.458 13.595 -13.147 1.00 63.21 H new ATOM 0 HD21 LEU A 67 21.230 13.582 -16.129 1.00 64.33 H new ATOM 0 HD22 LEU A 67 21.058 15.064 -15.159 1.00 64.33 H new ATOM 0 HD23 LEU A 67 22.577 14.741 -16.029 1.00 64.33 H new ATOM 735 N GLY A 68 24.554 17.417 -12.822 1.00 53.11 N ATOM 736 CA GLY A 68 24.383 18.840 -12.593 1.00 34.24 C ATOM 737 C GLY A 68 23.885 19.146 -11.194 1.00 20.21 C ATOM 738 O GLY A 68 23.429 20.256 -10.919 1.00 41.24 O ATOM 0 H GLY A 68 25.183 16.950 -12.169 1.00 53.11 H new ATOM 0 HA2 GLY A 68 25.333 19.348 -12.756 1.00 34.24 H new ATOM 0 HA3 GLY A 68 23.678 19.240 -13.322 1.00 34.24 H new ATOM 742 N ILE A 69 23.971 18.159 -10.308 1.00 53.11 N ATOM 743 CA ILE A 69 23.525 18.329 -8.931 1.00 32.22 C ATOM 744 C ILE A 69 24.711 18.466 -7.982 1.00 54.20 C ATOM 745 O ILE A 69 25.665 17.691 -8.048 1.00 51.54 O ATOM 746 CB ILE A 69 22.650 17.147 -8.473 1.00 15.21 C ATOM 747 CG1 ILE A 69 21.534 16.887 -9.487 1.00 50.33 C ATOM 748 CG2 ILE A 69 22.066 17.423 -7.095 1.00 64.20 C ATOM 749 CD1 ILE A 69 20.711 15.656 -9.179 1.00 25.24 C ATOM 0 H ILE A 69 24.345 17.234 -10.519 1.00 53.11 H new ATOM 0 HA ILE A 69 22.932 19.243 -8.902 1.00 32.22 H new ATOM 0 HB ILE A 69 23.274 16.255 -8.411 1.00 15.21 H new ATOM 0 HG12 ILE A 69 20.876 17.755 -9.521 1.00 50.33 H new ATOM 0 HG13 ILE A 69 21.973 16.781 -10.479 1.00 50.33 H new ATOM 0 HG21 ILE A 69 21.450 16.579 -6.785 1.00 64.20 H new ATOM 0 HG22 ILE A 69 22.875 17.564 -6.379 1.00 64.20 H new ATOM 0 HG23 ILE A 69 21.454 18.324 -7.133 1.00 64.20 H new ATOM 0 HD11 ILE A 69 19.939 15.535 -9.939 1.00 25.24 H new ATOM 0 HD12 ILE A 69 21.357 14.778 -9.174 1.00 25.24 H new ATOM 0 HD13 ILE A 69 20.242 15.767 -8.201 1.00 25.24 H new ATOM 761 N SER A 70 24.643 19.457 -7.098 1.00 75.41 N ATOM 762 CA SER A 70 25.712 19.697 -6.136 1.00 54.30 C ATOM 763 C SER A 70 25.206 19.521 -4.707 1.00 64.12 C ATOM 764 O SER A 70 25.979 19.225 -3.796 1.00 50.12 O ATOM 765 CB SER A 70 26.282 21.105 -6.317 1.00 40.22 C ATOM 766 OG SER A 70 27.623 21.057 -6.774 1.00 54.41 O ATOM 0 H SER A 70 23.859 20.106 -7.028 1.00 75.41 H new ATOM 0 HA SER A 70 26.501 18.967 -6.316 1.00 54.30 H new ATOM 0 HB2 SER A 70 25.671 21.659 -7.030 1.00 40.22 H new ATOM 0 HB3 SER A 70 26.236 21.644 -5.371 1.00 40.22 H new ATOM 0 HG SER A 70 27.964 21.969 -6.884 1.00 54.41 H new ATOM 772 N ALA A 71 23.904 19.705 -4.520 1.00 74.01 N ATOM 773 CA ALA A 71 23.294 19.565 -3.204 1.00 33.43 C ATOM 774 C ALA A 71 23.248 18.103 -2.773 1.00 30.51 C ATOM 775 O ALA A 71 22.514 17.297 -3.347 1.00 15.54 O ATOM 776 CB ALA A 71 21.894 20.161 -3.204 1.00 73.44 C ATOM 0 H ALA A 71 23.251 19.952 -5.264 1.00 74.01 H new ATOM 0 HA ALA A 71 23.908 20.109 -2.487 1.00 33.43 H new ATOM 0 HB1 ALA A 71 21.451 20.049 -2.214 1.00 73.44 H new ATOM 0 HB2 ALA A 71 21.949 21.219 -3.459 1.00 73.44 H new ATOM 0 HB3 ALA A 71 21.278 19.642 -3.938 1.00 73.44 H new ATOM 782 N THR A 72 24.038 17.764 -1.759 1.00 2.13 N ATOM 783 CA THR A 72 24.089 16.398 -1.252 1.00 43.53 C ATOM 784 C THR A 72 22.740 15.971 -0.685 1.00 43.54 C ATOM 785 O THR A 72 22.266 14.868 -0.951 1.00 14.02 O ATOM 786 CB THR A 72 25.164 16.244 -0.160 1.00 4.20 C ATOM 787 OG1 THR A 72 25.823 17.497 0.060 1.00 73.21 O ATOM 788 CG2 THR A 72 26.188 15.190 -0.553 1.00 70.22 C ATOM 0 H THR A 72 24.652 18.417 -1.272 1.00 2.13 H new ATOM 0 HA THR A 72 24.344 15.757 -2.096 1.00 43.53 H new ATOM 0 HB THR A 72 24.672 15.926 0.759 1.00 4.20 H new ATOM 0 HG1 THR A 72 26.504 17.391 0.757 1.00 73.21 H new ATOM 0 HG21 THR A 72 26.937 15.099 0.234 1.00 70.22 H new ATOM 0 HG22 THR A 72 25.689 14.231 -0.691 1.00 70.22 H new ATOM 0 HG23 THR A 72 26.673 15.483 -1.484 1.00 70.22 H new ATOM 796 N GLY A 73 22.126 16.854 0.097 1.00 20.11 N ATOM 797 CA GLY A 73 20.836 16.549 0.689 1.00 44.32 C ATOM 798 C GLY A 73 19.762 16.311 -0.354 1.00 11.54 C ATOM 799 O GLY A 73 18.789 15.599 -0.102 1.00 2.30 O ATOM 0 H GLY A 73 22.498 17.774 0.331 1.00 20.11 H new ATOM 0 HA2 GLY A 73 20.929 15.664 1.319 1.00 44.32 H new ATOM 0 HA3 GLY A 73 20.533 17.372 1.337 1.00 44.32 H new ATOM 803 N HIS A 74 19.936 16.910 -1.528 1.00 13.13 N ATOM 804 CA HIS A 74 18.972 16.761 -2.612 1.00 72.52 C ATOM 805 C HIS A 74 19.218 15.467 -3.383 1.00 34.11 C ATOM 806 O HIS A 74 18.277 14.756 -3.738 1.00 1.32 O ATOM 807 CB HIS A 74 19.051 17.956 -3.562 1.00 12.44 C ATOM 808 CG HIS A 74 18.595 19.243 -2.944 1.00 63.40 C ATOM 809 ND1 HIS A 74 18.829 20.476 -3.515 1.00 32.21 N ATOM 810 CD2 HIS A 74 17.915 19.483 -1.799 1.00 33.41 C ATOM 811 CE1 HIS A 74 18.313 21.419 -2.747 1.00 22.11 C ATOM 812 NE2 HIS A 74 17.752 20.843 -1.699 1.00 62.51 N ATOM 0 H HIS A 74 20.735 17.503 -1.753 1.00 13.13 H new ATOM 0 HA HIS A 74 17.974 16.720 -2.175 1.00 72.52 H new ATOM 0 HB2 HIS A 74 20.080 18.071 -3.904 1.00 12.44 H new ATOM 0 HB3 HIS A 74 18.443 17.750 -4.443 1.00 12.44 H new ATOM 0 HD2 HIS A 74 17.565 18.743 -1.095 1.00 33.41 H new ATOM 0 HE1 HIS A 74 18.345 22.481 -2.943 1.00 22.11 H new ATOM 0 HE2 HIS A 74 17.275 21.329 -0.939 1.00 62.51 H new ATOM 820 N ARG A 75 20.487 15.168 -3.639 1.00 1.51 N ATOM 821 CA ARG A 75 20.856 13.962 -4.369 1.00 70.23 C ATOM 822 C ARG A 75 20.324 12.717 -3.666 1.00 20.41 C ATOM 823 O ARG A 75 19.656 11.882 -4.277 1.00 42.22 O ATOM 824 CB ARG A 75 22.376 13.870 -4.511 1.00 5.33 C ATOM 825 CG ARG A 75 22.832 13.336 -5.859 1.00 13.31 C ATOM 826 CD ARG A 75 24.301 12.947 -5.836 1.00 65.33 C ATOM 827 NE ARG A 75 25.162 14.029 -6.307 1.00 71.22 N ATOM 828 CZ ARG A 75 25.645 14.980 -5.516 1.00 43.33 C ATOM 829 NH1 ARG A 75 25.355 14.983 -4.223 1.00 14.02 N ATOM 830 NH2 ARG A 75 26.422 15.932 -6.019 1.00 71.52 N ATOM 0 H ARG A 75 21.277 15.745 -3.351 1.00 1.51 H new ATOM 0 HA ARG A 75 20.408 14.018 -5.361 1.00 70.23 H new ATOM 0 HB2 ARG A 75 22.807 14.859 -4.357 1.00 5.33 H new ATOM 0 HB3 ARG A 75 22.767 13.226 -3.724 1.00 5.33 H new ATOM 0 HG2 ARG A 75 22.229 12.469 -6.131 1.00 13.31 H new ATOM 0 HG3 ARG A 75 22.667 14.093 -6.626 1.00 13.31 H new ATOM 0 HD2 ARG A 75 24.587 12.672 -4.821 1.00 65.33 H new ATOM 0 HD3 ARG A 75 24.452 12.066 -6.460 1.00 65.33 H new ATOM 0 HE ARG A 75 25.405 14.055 -7.297 1.00 71.22 H new ATOM 0 HH11 ARG A 75 24.759 14.253 -3.832 1.00 14.02 H new ATOM 0 HH12 ARG A 75 25.728 15.715 -3.618 1.00 14.02 H new ATOM 0 HH21 ARG A 75 26.648 15.933 -7.014 1.00 71.52 H new ATOM 0 HH22 ARG A 75 26.793 16.662 -5.411 1.00 71.52 H new ATOM 844 N LYS A 76 20.625 12.597 -2.377 1.00 50.42 N ATOM 845 CA LYS A 76 20.177 11.455 -1.589 1.00 4.31 C ATOM 846 C LYS A 76 18.659 11.454 -1.446 1.00 53.42 C ATOM 847 O LYS A 76 18.060 10.439 -1.092 1.00 71.31 O ATOM 848 CB LYS A 76 20.830 11.477 -0.205 1.00 44.30 C ATOM 849 CG LYS A 76 22.348 11.515 -0.249 1.00 41.42 C ATOM 850 CD LYS A 76 22.936 11.905 1.097 1.00 75.10 C ATOM 851 CE LYS A 76 22.557 10.907 2.180 1.00 33.33 C ATOM 852 NZ LYS A 76 23.757 10.281 2.802 1.00 14.44 N ATOM 0 H LYS A 76 21.178 13.277 -1.856 1.00 50.42 H new ATOM 0 HA LYS A 76 20.475 10.546 -2.111 1.00 4.31 H new ATOM 0 HB2 LYS A 76 20.469 12.347 0.344 1.00 44.30 H new ATOM 0 HB3 LYS A 76 20.513 10.595 0.351 1.00 44.30 H new ATOM 0 HG2 LYS A 76 22.729 10.537 -0.544 1.00 41.42 H new ATOM 0 HG3 LYS A 76 22.673 12.226 -1.009 1.00 41.42 H new ATOM 0 HD2 LYS A 76 24.022 11.963 1.018 1.00 75.10 H new ATOM 0 HD3 LYS A 76 22.583 12.898 1.376 1.00 75.10 H new ATOM 0 HE2 LYS A 76 21.970 11.410 2.949 1.00 33.33 H new ATOM 0 HE3 LYS A 76 21.923 10.130 1.752 1.00 33.33 H new ATOM 0 HZ1 LYS A 76 23.456 9.607 3.535 1.00 14.44 H new ATOM 0 HZ2 LYS A 76 24.304 9.779 2.073 1.00 14.44 H new ATOM 0 HZ3 LYS A 76 24.350 11.019 3.232 1.00 14.44 H new ATOM 866 N ARG A 77 18.042 12.598 -1.725 1.00 40.11 N ATOM 867 CA ARG A 77 16.593 12.728 -1.628 1.00 2.31 C ATOM 868 C ARG A 77 15.910 12.126 -2.852 1.00 52.42 C ATOM 869 O ARG A 77 14.736 11.759 -2.802 1.00 33.33 O ATOM 870 CB ARG A 77 16.201 14.200 -1.483 1.00 74.23 C ATOM 871 CG ARG A 77 14.734 14.408 -1.144 1.00 53.33 C ATOM 872 CD ARG A 77 14.464 15.834 -0.691 1.00 1.53 C ATOM 873 NE ARG A 77 13.653 15.879 0.523 1.00 22.32 N ATOM 874 CZ ARG A 77 13.161 17.000 1.038 1.00 42.11 C ATOM 875 NH1 ARG A 77 13.396 18.164 0.447 1.00 22.40 N ATOM 876 NH2 ARG A 77 12.432 16.959 2.146 1.00 40.13 N ATOM 0 H ARG A 77 18.523 13.448 -2.020 1.00 40.11 H new ATOM 0 HA ARG A 77 16.262 12.182 -0.744 1.00 2.31 H new ATOM 0 HB2 ARG A 77 16.813 14.656 -0.705 1.00 74.23 H new ATOM 0 HB3 ARG A 77 16.428 14.721 -2.413 1.00 74.23 H new ATOM 0 HG2 ARG A 77 14.122 14.180 -2.017 1.00 53.33 H new ATOM 0 HG3 ARG A 77 14.439 13.713 -0.358 1.00 53.33 H new ATOM 0 HD2 ARG A 77 15.411 16.343 -0.513 1.00 1.53 H new ATOM 0 HD3 ARG A 77 13.955 16.377 -1.487 1.00 1.53 H new ATOM 0 HE ARG A 77 13.453 15.001 1.002 1.00 22.32 H new ATOM 0 HH11 ARG A 77 13.956 18.200 -0.405 1.00 22.40 H new ATOM 0 HH12 ARG A 77 13.017 19.024 0.845 1.00 22.40 H new ATOM 0 HH21 ARG A 77 12.249 16.066 2.603 1.00 40.13 H new ATOM 0 HH22 ARG A 77 12.055 17.821 2.540 1.00 40.13 H new ATOM 890 N ILE A 78 16.652 12.030 -3.950 1.00 22.31 N ATOM 891 CA ILE A 78 16.118 11.472 -5.186 1.00 51.22 C ATOM 892 C ILE A 78 16.393 9.975 -5.278 1.00 44.24 C ATOM 893 O ILE A 78 15.476 9.174 -5.462 1.00 20.03 O ATOM 894 CB ILE A 78 16.715 12.170 -6.423 1.00 20.24 C ATOM 895 CG1 ILE A 78 16.356 13.657 -6.419 1.00 51.12 C ATOM 896 CG2 ILE A 78 16.221 11.503 -7.697 1.00 74.24 C ATOM 897 CD1 ILE A 78 17.558 14.569 -6.531 1.00 54.12 C ATOM 0 H ILE A 78 17.625 12.331 -4.009 1.00 22.31 H new ATOM 0 HA ILE A 78 15.041 11.640 -5.169 1.00 51.22 H new ATOM 0 HB ILE A 78 17.800 12.078 -6.386 1.00 20.24 H new ATOM 0 HG12 ILE A 78 15.677 13.861 -7.247 1.00 51.12 H new ATOM 0 HG13 ILE A 78 15.818 13.890 -5.500 1.00 51.12 H new ATOM 0 HG21 ILE A 78 16.651 12.007 -8.562 1.00 74.24 H new ATOM 0 HG22 ILE A 78 16.523 10.456 -7.700 1.00 74.24 H new ATOM 0 HG23 ILE A 78 15.134 11.567 -7.743 1.00 74.24 H new ATOM 0 HD11 ILE A 78 17.229 15.608 -6.522 1.00 54.12 H new ATOM 0 HD12 ILE A 78 18.228 14.393 -5.689 1.00 54.12 H new ATOM 0 HD13 ILE A 78 18.085 14.364 -7.463 1.00 54.12 H new ATOM 909 N LEU A 79 17.662 9.604 -5.148 1.00 62.14 N ATOM 910 CA LEU A 79 18.060 8.202 -5.215 1.00 33.21 C ATOM 911 C LEU A 79 17.284 7.367 -4.201 1.00 2.23 C ATOM 912 O LEU A 79 16.970 6.203 -4.450 1.00 50.44 O ATOM 913 CB LEU A 79 19.562 8.065 -4.963 1.00 23.21 C ATOM 914 CG LEU A 79 20.477 8.496 -6.110 1.00 3.14 C ATOM 915 CD1 LEU A 79 21.769 9.088 -5.568 1.00 10.41 C ATOM 916 CD2 LEU A 79 20.772 7.319 -7.028 1.00 41.22 C ATOM 0 H LEU A 79 18.433 10.254 -4.996 1.00 62.14 H new ATOM 0 HA LEU A 79 17.831 7.832 -6.214 1.00 33.21 H new ATOM 0 HB2 LEU A 79 19.817 8.652 -4.081 1.00 23.21 H new ATOM 0 HB3 LEU A 79 19.777 7.023 -4.725 1.00 23.21 H new ATOM 0 HG LEU A 79 19.964 9.264 -6.690 1.00 3.14 H new ATOM 0 HD11 LEU A 79 22.408 9.389 -6.398 1.00 10.41 H new ATOM 0 HD12 LEU A 79 21.540 9.958 -4.952 1.00 10.41 H new ATOM 0 HD13 LEU A 79 22.286 8.342 -4.965 1.00 10.41 H new ATOM 0 HD21 LEU A 79 21.424 7.644 -7.838 1.00 41.22 H new ATOM 0 HD22 LEU A 79 21.264 6.529 -6.460 1.00 41.22 H new ATOM 0 HD23 LEU A 79 19.839 6.939 -7.444 1.00 41.22 H new ATOM 928 N ARG A 80 16.977 7.970 -3.057 1.00 41.50 N ATOM 929 CA ARG A 80 16.237 7.283 -2.005 1.00 42.24 C ATOM 930 C ARG A 80 14.838 6.905 -2.483 1.00 63.12 C ATOM 931 O ARG A 80 14.201 6.010 -1.926 1.00 1.11 O ATOM 932 CB ARG A 80 16.141 8.166 -0.760 1.00 30.02 C ATOM 933 CG ARG A 80 15.344 9.442 -0.977 1.00 74.53 C ATOM 934 CD ARG A 80 13.911 9.293 -0.489 1.00 41.11 C ATOM 935 NE ARG A 80 13.650 10.106 0.696 1.00 74.42 N ATOM 936 CZ ARG A 80 12.581 9.954 1.470 1.00 71.30 C ATOM 937 NH1 ARG A 80 11.679 9.025 1.186 1.00 71.54 N ATOM 938 NH2 ARG A 80 12.413 10.732 2.531 1.00 0.05 N ATOM 0 H ARG A 80 17.229 8.933 -2.835 1.00 41.50 H new ATOM 0 HA ARG A 80 16.776 6.369 -1.753 1.00 42.24 H new ATOM 0 HB2 ARG A 80 15.682 7.594 0.046 1.00 30.02 H new ATOM 0 HB3 ARG A 80 17.147 8.428 -0.432 1.00 30.02 H new ATOM 0 HG2 ARG A 80 15.825 10.267 -0.451 1.00 74.53 H new ATOM 0 HG3 ARG A 80 15.344 9.697 -2.037 1.00 74.53 H new ATOM 0 HD2 ARG A 80 13.225 9.582 -1.285 1.00 41.11 H new ATOM 0 HD3 ARG A 80 13.712 8.246 -0.261 1.00 41.11 H new ATOM 0 HE ARG A 80 14.325 10.830 0.943 1.00 74.42 H new ATOM 0 HH11 ARG A 80 11.805 8.424 0.371 1.00 71.54 H new ATOM 0 HH12 ARG A 80 10.859 8.911 1.782 1.00 71.54 H new ATOM 0 HH21 ARG A 80 13.105 11.448 2.753 1.00 0.05 H new ATOM 0 HH22 ARG A 80 11.592 10.615 3.125 1.00 0.05 H new ATOM 952 N LEU A 81 14.366 7.592 -3.517 1.00 41.04 N ATOM 953 CA LEU A 81 13.042 7.329 -4.070 1.00 61.15 C ATOM 954 C LEU A 81 13.127 6.370 -5.254 1.00 30.14 C ATOM 955 O LEU A 81 12.214 5.578 -5.491 1.00 60.13 O ATOM 956 CB LEU A 81 12.381 8.637 -4.506 1.00 54.44 C ATOM 957 CG LEU A 81 10.919 8.537 -4.943 1.00 53.54 C ATOM 958 CD1 LEU A 81 9.992 8.893 -3.791 1.00 73.34 C ATOM 959 CD2 LEU A 81 10.657 9.441 -6.139 1.00 54.14 C ATOM 0 H LEU A 81 14.880 8.335 -3.990 1.00 41.04 H new ATOM 0 HA LEU A 81 12.436 6.864 -3.292 1.00 61.15 H new ATOM 0 HB2 LEU A 81 12.445 9.346 -3.680 1.00 54.44 H new ATOM 0 HB3 LEU A 81 12.958 9.055 -5.331 1.00 54.44 H new ATOM 0 HG LEU A 81 10.718 7.508 -5.240 1.00 53.54 H new ATOM 0 HD11 LEU A 81 8.956 8.816 -4.121 1.00 73.34 H new ATOM 0 HD12 LEU A 81 10.161 8.205 -2.962 1.00 73.34 H new ATOM 0 HD13 LEU A 81 10.194 9.913 -3.463 1.00 73.34 H new ATOM 0 HD21 LEU A 81 9.612 9.357 -6.436 1.00 54.14 H new ATOM 0 HD22 LEU A 81 10.876 10.474 -5.869 1.00 54.14 H new ATOM 0 HD23 LEU A 81 11.296 9.140 -6.969 1.00 54.14 H new ATOM 971 N LEU A 82 14.229 6.445 -5.991 1.00 61.03 N ATOM 972 CA LEU A 82 14.435 5.582 -7.149 1.00 61.22 C ATOM 973 C LEU A 82 14.425 4.112 -6.741 1.00 43.03 C ATOM 974 O LEU A 82 13.901 3.262 -7.461 1.00 10.52 O ATOM 975 CB LEU A 82 15.759 5.923 -7.836 1.00 14.52 C ATOM 976 CG LEU A 82 15.776 5.800 -9.360 1.00 33.33 C ATOM 977 CD1 LEU A 82 17.127 6.222 -9.914 1.00 42.35 C ATOM 978 CD2 LEU A 82 15.445 4.376 -9.783 1.00 30.10 C ATOM 0 H LEU A 82 14.994 7.094 -5.808 1.00 61.03 H new ATOM 0 HA LEU A 82 13.616 5.752 -7.848 1.00 61.22 H new ATOM 0 HB2 LEU A 82 16.030 6.945 -7.571 1.00 14.52 H new ATOM 0 HB3 LEU A 82 16.534 5.272 -7.430 1.00 14.52 H new ATOM 0 HG LEU A 82 15.015 6.465 -9.768 1.00 33.33 H new ATOM 0 HD11 LEU A 82 17.120 6.128 -11.000 1.00 42.35 H new ATOM 0 HD12 LEU A 82 17.325 7.259 -9.641 1.00 42.35 H new ATOM 0 HD13 LEU A 82 17.906 5.583 -9.499 1.00 42.35 H new ATOM 0 HD21 LEU A 82 15.461 4.306 -10.871 1.00 30.10 H new ATOM 0 HD22 LEU A 82 16.183 3.691 -9.364 1.00 30.10 H new ATOM 0 HD23 LEU A 82 14.453 4.109 -9.417 1.00 30.10 H new ATOM 990 N GLN A 83 15.006 3.821 -5.582 1.00 5.11 N ATOM 991 CA GLN A 83 15.063 2.454 -5.078 1.00 71.01 C ATOM 992 C GLN A 83 13.663 1.924 -4.783 1.00 44.33 C ATOM 993 O GLN A 83 13.297 0.831 -5.215 1.00 65.45 O ATOM 994 CB GLN A 83 15.922 2.389 -3.814 1.00 63.24 C ATOM 995 CG GLN A 83 17.414 2.313 -4.097 1.00 21.55 C ATOM 996 CD GLN A 83 18.255 2.537 -2.855 1.00 41.03 C ATOM 997 OE1 GLN A 83 18.131 3.562 -2.184 1.00 74.21 O ATOM 998 NE2 GLN A 83 19.118 1.577 -2.543 1.00 11.21 N ATOM 0 H GLN A 83 15.444 4.513 -4.974 1.00 5.11 H new ATOM 0 HA GLN A 83 15.514 1.828 -5.848 1.00 71.01 H new ATOM 0 HB2 GLN A 83 15.721 3.268 -3.202 1.00 63.24 H new ATOM 0 HB3 GLN A 83 15.627 1.519 -3.228 1.00 63.24 H new ATOM 0 HG2 GLN A 83 17.651 1.337 -4.520 1.00 21.55 H new ATOM 0 HG3 GLN A 83 17.676 3.058 -4.848 1.00 21.55 H new ATOM 0 HE21 GLN A 83 19.188 0.744 -3.128 1.00 11.21 H new ATOM 0 HE22 GLN A 83 19.711 1.673 -1.719 1.00 11.21 H new