USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 360 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 1 MET CE :methyl 156:sc= 0 (180deg=-0.356) USER MOD Single : A 1 MET N :NH3+ 174:sc= 0.168 (180deg=0.143) USER MOD Single : A 2 ASN :FLIP amide:sc= 0.253 F(o=-0.46,f=0.25) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0135 X(o=-0.013,f=-0.29) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= -1.32 (180deg=-1.54) USER MOD Single : A 14 THR OG1 : rot -169:sc= -0.684 USER MOD Single : A 18 TYR OH : rot -30:sc= -1.36 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 21 TYR OH : rot 180:sc= -1.01 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.572 K(o=-0.57,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0452 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.305 1.794 -3.531 1.00 3.04 N ATOM 2 CA MET A 1 1.229 0.874 -3.181 1.00 65.54 C ATOM 3 C MET A 1 1.758 -0.550 -3.033 1.00 4.51 C ATOM 4 O MET A 1 1.468 -1.230 -2.050 1.00 2.21 O ATOM 5 CB MET A 1 0.130 0.913 -4.245 1.00 3.13 C ATOM 6 CG MET A 1 -1.045 1.801 -3.871 1.00 13.23 C ATOM 7 SD MET A 1 -0.833 3.504 -4.423 1.00 44.42 S ATOM 8 CE MET A 1 -0.269 4.283 -2.912 1.00 24.42 C ATOM 0 H1 MET A 1 1.907 2.735 -3.726 1.00 3.04 H new ATOM 0 H2 MET A 1 2.977 1.859 -2.740 1.00 3.04 H new ATOM 0 H3 MET A 1 2.799 1.445 -4.377 1.00 3.04 H new ATOM 0 HA MET A 1 0.811 1.189 -2.225 1.00 65.54 H new ATOM 0 HB2 MET A 1 0.557 1.265 -5.184 1.00 3.13 H new ATOM 0 HB3 MET A 1 -0.232 -0.100 -4.420 1.00 3.13 H new ATOM 0 HG2 MET A 1 -1.957 1.393 -4.307 1.00 13.23 H new ATOM 0 HG3 MET A 1 -1.175 1.788 -2.789 1.00 13.23 H new ATOM 0 HE1 MET A 1 0.297 5.182 -3.156 1.00 24.42 H new ATOM 0 HE2 MET A 1 -1.129 4.550 -2.298 1.00 24.42 H new ATOM 0 HE3 MET A 1 0.369 3.591 -2.362 1.00 24.42 H new ATOM 18 N ASN A 2 2.536 -0.993 -4.016 1.00 15.12 N ATOM 19 CA ASN A 2 3.104 -2.336 -3.994 1.00 50.21 C ATOM 20 C ASN A 2 4.407 -2.388 -4.787 1.00 15.02 C ATOM 21 O ASN A 2 4.398 -2.550 -6.007 1.00 73.22 O ATOM 22 CB ASN A 2 2.105 -3.344 -4.566 1.00 23.13 C ATOM 23 CG ASN A 2 1.383 -2.813 -5.789 1.00 2.11 C ATOM 24 OD1 ASN A 2 0.131 -2.410 -5.608 1.00 50.43 O flip ATOM 25 ND2 ASN A 2 1.945 -2.766 -6.883 1.00 0.42 N flip ATOM 0 H ASN A 2 2.787 -0.442 -4.837 1.00 15.12 H new ATOM 0 HA ASN A 2 3.319 -2.596 -2.958 1.00 50.21 H new ATOM 0 HB2 ASN A 2 2.630 -4.263 -4.828 1.00 23.13 H new ATOM 0 HB3 ASN A 2 1.374 -3.602 -3.800 1.00 23.13 H new ATOM 0 HD21 ASN A 2 2.909 -3.087 -6.975 1.00 0.42 H new ATOM 0 HD22 ASN A 2 1.447 -2.406 -7.697 1.00 0.42 H new ATOM 32 N LYS A 3 5.526 -2.250 -4.085 1.00 10.25 N ATOM 33 CA LYS A 3 6.838 -2.283 -4.720 1.00 54.14 C ATOM 34 C LYS A 3 7.610 -3.532 -4.309 1.00 62.33 C ATOM 35 O LYS A 3 8.345 -4.110 -5.110 1.00 52.51 O ATOM 36 CB LYS A 3 7.638 -1.031 -4.352 1.00 34.42 C ATOM 37 CG LYS A 3 7.573 -0.681 -2.875 1.00 54.14 C ATOM 38 CD LYS A 3 8.948 -0.351 -2.320 1.00 13.15 C ATOM 39 CE LYS A 3 8.877 0.034 -0.850 1.00 21.13 C ATOM 40 NZ LYS A 3 10.176 -0.188 -0.155 1.00 75.22 N ATOM 0 H LYS A 3 5.551 -2.114 -3.074 1.00 10.25 H new ATOM 0 HA LYS A 3 6.691 -2.307 -5.800 1.00 54.14 H new ATOM 0 HB2 LYS A 3 8.680 -1.179 -4.636 1.00 34.42 H new ATOM 0 HB3 LYS A 3 7.265 -0.188 -4.934 1.00 34.42 H new ATOM 0 HG2 LYS A 3 6.907 0.170 -2.731 1.00 54.14 H new ATOM 0 HG3 LYS A 3 7.147 -1.517 -2.320 1.00 54.14 H new ATOM 0 HD2 LYS A 3 9.606 -1.211 -2.441 1.00 13.15 H new ATOM 0 HD3 LYS A 3 9.385 0.468 -2.891 1.00 13.15 H new ATOM 0 HE2 LYS A 3 8.593 1.083 -0.763 1.00 21.13 H new ATOM 0 HE3 LYS A 3 8.098 -0.549 -0.359 1.00 21.13 H new ATOM 0 HZ1 LYS A 3 10.086 0.086 0.844 1.00 75.22 H new ATOM 0 HZ2 LYS A 3 10.435 -1.193 -0.216 1.00 75.22 H new ATOM 0 HZ3 LYS A 3 10.915 0.388 -0.607 1.00 75.22 H new ATOM 54 N GLU A 4 7.438 -3.944 -3.057 1.00 75.32 N ATOM 55 CA GLU A 4 8.119 -5.126 -2.542 1.00 11.12 C ATOM 56 C GLU A 4 7.374 -6.398 -2.936 1.00 25.41 C ATOM 57 O GLU A 4 7.988 -7.405 -3.291 1.00 61.24 O ATOM 58 CB GLU A 4 8.244 -5.046 -1.019 1.00 30.11 C ATOM 59 CG GLU A 4 9.175 -3.944 -0.542 1.00 32.14 C ATOM 60 CD GLU A 4 10.631 -4.368 -0.544 1.00 73.23 C ATOM 61 OE1 GLU A 4 11.136 -4.745 -1.623 1.00 1.15 O ATOM 62 OE2 GLU A 4 11.264 -4.324 0.531 1.00 42.13 O ATOM 0 H GLU A 4 6.833 -3.477 -2.381 1.00 75.32 H new ATOM 0 HA GLU A 4 9.116 -5.159 -2.980 1.00 11.12 H new ATOM 0 HB2 GLU A 4 7.255 -4.886 -0.590 1.00 30.11 H new ATOM 0 HB3 GLU A 4 8.604 -6.003 -0.642 1.00 30.11 H new ATOM 0 HG2 GLU A 4 9.054 -3.070 -1.182 1.00 32.14 H new ATOM 0 HG3 GLU A 4 8.889 -3.643 0.466 1.00 32.14 H new ATOM 69 N HIS A 5 6.048 -6.346 -2.869 1.00 51.45 N ATOM 70 CA HIS A 5 5.219 -7.494 -3.219 1.00 53.52 C ATOM 71 C HIS A 5 5.182 -7.697 -4.731 1.00 23.02 C ATOM 72 O HIS A 5 5.276 -8.824 -5.217 1.00 61.42 O ATOM 73 CB HIS A 5 3.799 -7.306 -2.684 1.00 11.32 C ATOM 74 CG HIS A 5 2.949 -8.534 -2.796 1.00 50.24 C ATOM 75 ND1 HIS A 5 1.573 -8.508 -2.706 1.00 3.12 N ATOM 76 CD2 HIS A 5 3.287 -9.829 -2.995 1.00 61.31 C ATOM 77 CE1 HIS A 5 1.102 -9.734 -2.842 1.00 61.51 C ATOM 78 NE2 HIS A 5 2.122 -10.555 -3.019 1.00 73.24 N ATOM 0 H HIS A 5 5.524 -5.521 -2.576 1.00 51.45 H new ATOM 0 HA HIS A 5 5.658 -8.381 -2.761 1.00 53.52 H new ATOM 0 HB2 HIS A 5 3.851 -7.004 -1.638 1.00 11.32 H new ATOM 0 HB3 HIS A 5 3.320 -6.492 -3.227 1.00 11.32 H new ATOM 0 HD2 HIS A 5 4.287 -10.219 -3.113 1.00 61.31 H new ATOM 0 HE1 HIS A 5 0.060 -10.017 -2.813 1.00 61.51 H new ATOM 0 HE2 HIS A 5 2.055 -11.564 -3.152 1.00 73.24 H new ATOM 86 N ILE A 6 5.045 -6.600 -5.467 1.00 52.25 N ATOM 87 CA ILE A 6 4.996 -6.659 -6.923 1.00 43.21 C ATOM 88 C ILE A 6 6.240 -7.337 -7.488 1.00 0.15 C ATOM 89 O ILE A 6 6.185 -7.992 -8.529 1.00 51.34 O ATOM 90 CB ILE A 6 4.867 -5.253 -7.539 1.00 63.24 C ATOM 91 CG1 ILE A 6 4.385 -5.350 -8.988 1.00 70.22 C ATOM 92 CG2 ILE A 6 6.198 -4.519 -7.466 1.00 54.24 C ATOM 93 CD1 ILE A 6 4.253 -4.007 -9.672 1.00 74.51 C ATOM 0 H ILE A 6 4.966 -5.660 -5.080 1.00 52.25 H new ATOM 0 HA ILE A 6 4.115 -7.244 -7.186 1.00 43.21 H new ATOM 0 HB ILE A 6 4.131 -4.688 -6.968 1.00 63.24 H new ATOM 0 HG12 ILE A 6 5.081 -5.970 -9.553 1.00 70.22 H new ATOM 0 HG13 ILE A 6 3.419 -5.855 -9.008 1.00 70.22 H new ATOM 0 HG21 ILE A 6 6.091 -3.527 -7.905 1.00 54.24 H new ATOM 0 HG22 ILE A 6 6.504 -4.424 -6.424 1.00 54.24 H new ATOM 0 HG23 ILE A 6 6.953 -5.080 -8.016 1.00 54.24 H new ATOM 0 HD11 ILE A 6 3.907 -4.152 -10.695 1.00 74.51 H new ATOM 0 HD12 ILE A 6 3.535 -3.392 -9.130 1.00 74.51 H new ATOM 0 HD13 ILE A 6 5.222 -3.508 -9.684 1.00 74.51 H new ATOM 105 N LEU A 7 7.361 -7.178 -6.792 1.00 52.45 N ATOM 106 CA LEU A 7 8.620 -7.776 -7.223 1.00 34.32 C ATOM 107 C LEU A 7 8.462 -9.278 -7.442 1.00 11.45 C ATOM 108 O LEU A 7 9.157 -9.871 -8.266 1.00 34.01 O ATOM 109 CB LEU A 7 9.713 -7.512 -6.186 1.00 62.43 C ATOM 110 CG LEU A 7 10.900 -6.674 -6.662 1.00 24.14 C ATOM 111 CD1 LEU A 7 11.676 -7.411 -7.742 1.00 72.43 C ATOM 112 CD2 LEU A 7 10.427 -5.321 -7.171 1.00 44.44 C ATOM 0 H LEU A 7 7.424 -6.640 -5.927 1.00 52.45 H new ATOM 0 HA LEU A 7 8.907 -7.318 -8.169 1.00 34.32 H new ATOM 0 HB2 LEU A 7 9.261 -7.012 -5.330 1.00 62.43 H new ATOM 0 HB3 LEU A 7 10.090 -8.472 -5.832 1.00 62.43 H new ATOM 0 HG LEU A 7 11.566 -6.509 -5.815 1.00 24.14 H new ATOM 0 HD11 LEU A 7 12.517 -6.799 -8.068 1.00 72.43 H new ATOM 0 HD12 LEU A 7 12.048 -8.355 -7.343 1.00 72.43 H new ATOM 0 HD13 LEU A 7 11.021 -7.609 -8.590 1.00 72.43 H new ATOM 0 HD21 LEU A 7 11.285 -4.738 -7.506 1.00 44.44 H new ATOM 0 HD22 LEU A 7 9.739 -5.466 -8.004 1.00 44.44 H new ATOM 0 HD23 LEU A 7 9.917 -4.788 -6.368 1.00 44.44 H new ATOM 124 N ALA A 8 7.542 -9.885 -6.699 1.00 24.11 N ATOM 125 CA ALA A 8 7.290 -11.316 -6.815 1.00 23.13 C ATOM 126 C ALA A 8 6.528 -11.637 -8.095 1.00 75.35 C ATOM 127 O ALA A 8 6.710 -12.701 -8.686 1.00 63.15 O ATOM 128 CB ALA A 8 6.522 -11.817 -5.601 1.00 14.53 C ATOM 0 H ALA A 8 6.959 -9.408 -6.011 1.00 24.11 H new ATOM 0 HA ALA A 8 8.252 -11.827 -6.858 1.00 23.13 H new ATOM 0 HB1 ALA A 8 6.341 -12.887 -5.701 1.00 14.53 H new ATOM 0 HB2 ALA A 8 7.105 -11.631 -4.699 1.00 14.53 H new ATOM 0 HB3 ALA A 8 5.569 -11.293 -5.532 1.00 14.53 H new ATOM 134 N GLN A 9 5.673 -10.711 -8.518 1.00 34.44 N ATOM 135 CA GLN A 9 4.881 -10.898 -9.728 1.00 63.00 C ATOM 136 C GLN A 9 5.781 -11.019 -10.953 1.00 62.34 C ATOM 137 O GLN A 9 5.728 -12.011 -11.681 1.00 35.11 O ATOM 138 CB GLN A 9 3.906 -9.733 -9.910 1.00 23.51 C ATOM 139 CG GLN A 9 2.993 -9.512 -8.715 1.00 20.31 C ATOM 140 CD GLN A 9 2.059 -10.681 -8.470 1.00 55.35 C ATOM 141 OE1 GLN A 9 1.485 -11.238 -9.407 1.00 22.43 O ATOM 142 NE2 GLN A 9 1.900 -11.058 -7.207 1.00 61.23 N ATOM 0 H GLN A 9 5.511 -9.824 -8.041 1.00 34.44 H new ATOM 0 HA GLN A 9 4.315 -11.823 -9.622 1.00 63.00 H new ATOM 0 HB2 GLN A 9 4.473 -8.821 -10.097 1.00 23.51 H new ATOM 0 HB3 GLN A 9 3.296 -9.916 -10.794 1.00 23.51 H new ATOM 0 HG2 GLN A 9 3.600 -9.344 -7.825 1.00 20.31 H new ATOM 0 HG3 GLN A 9 2.404 -8.609 -8.875 1.00 20.31 H new ATOM 0 HE21 GLN A 9 2.395 -10.568 -6.462 1.00 61.23 H new ATOM 0 HE22 GLN A 9 1.282 -11.838 -6.981 1.00 61.23 H new ATOM 151 N LYS A 10 6.608 -10.004 -11.177 1.00 2.42 N ATOM 152 CA LYS A 10 7.521 -9.996 -12.313 1.00 43.55 C ATOM 153 C LYS A 10 8.398 -11.243 -12.316 1.00 25.44 C ATOM 154 O LYS A 10 8.888 -11.667 -13.362 1.00 52.42 O ATOM 155 CB LYS A 10 8.399 -8.742 -12.280 1.00 20.30 C ATOM 156 CG LYS A 10 9.382 -8.719 -11.122 1.00 50.13 C ATOM 157 CD LYS A 10 10.820 -8.700 -11.612 1.00 62.22 C ATOM 158 CE LYS A 10 11.433 -10.092 -11.596 1.00 32.34 C ATOM 159 NZ LYS A 10 11.474 -10.664 -10.221 1.00 41.21 N ATOM 0 H LYS A 10 6.665 -9.175 -10.586 1.00 2.42 H new ATOM 0 HA LYS A 10 6.925 -9.991 -13.225 1.00 43.55 H new ATOM 0 HB2 LYS A 10 8.952 -8.671 -13.217 1.00 20.30 H new ATOM 0 HB3 LYS A 10 7.759 -7.862 -12.220 1.00 20.30 H new ATOM 0 HG2 LYS A 10 9.196 -7.841 -10.503 1.00 50.13 H new ATOM 0 HG3 LYS A 10 9.223 -9.594 -10.491 1.00 50.13 H new ATOM 0 HD2 LYS A 10 10.855 -8.297 -12.624 1.00 62.22 H new ATOM 0 HD3 LYS A 10 11.411 -8.034 -10.983 1.00 62.22 H new ATOM 0 HE2 LYS A 10 10.857 -10.750 -12.246 1.00 32.34 H new ATOM 0 HE3 LYS A 10 12.444 -10.048 -12.002 1.00 32.34 H new ATOM 0 HZ1 LYS A 10 12.032 -11.541 -10.227 1.00 41.21 H new ATOM 0 HZ2 LYS A 10 11.912 -9.979 -9.573 1.00 41.21 H new ATOM 0 HZ3 LYS A 10 10.506 -10.872 -9.902 1.00 41.21 H new ATOM 173 N GLU A 11 8.591 -11.828 -11.137 1.00 43.12 N ATOM 174 CA GLU A 11 9.409 -13.028 -11.005 1.00 41.22 C ATOM 175 C GLU A 11 8.729 -14.225 -11.663 1.00 41.13 C ATOM 176 O GLU A 11 9.392 -15.153 -12.126 1.00 44.02 O ATOM 177 CB GLU A 11 9.679 -13.328 -9.529 1.00 73.43 C ATOM 178 CG GLU A 11 11.027 -13.983 -9.278 1.00 12.43 C ATOM 179 CD GLU A 11 11.110 -14.641 -7.915 1.00 22.55 C ATOM 180 OE1 GLU A 11 11.005 -13.920 -6.900 1.00 62.23 O ATOM 181 OE2 GLU A 11 11.281 -15.877 -7.862 1.00 35.33 O ATOM 0 H GLU A 11 8.192 -11.490 -10.261 1.00 43.12 H new ATOM 0 HA GLU A 11 10.358 -12.848 -11.511 1.00 41.22 H new ATOM 0 HB2 GLU A 11 9.625 -12.399 -8.962 1.00 73.43 H new ATOM 0 HB3 GLU A 11 8.892 -13.979 -9.149 1.00 73.43 H new ATOM 0 HG2 GLU A 11 11.213 -14.730 -10.050 1.00 12.43 H new ATOM 0 HG3 GLU A 11 11.813 -13.233 -9.364 1.00 12.43 H new ATOM 188 N VAL A 12 7.401 -14.197 -11.701 1.00 14.35 N ATOM 189 CA VAL A 12 6.629 -15.278 -12.302 1.00 25.11 C ATOM 190 C VAL A 12 6.710 -15.231 -13.824 1.00 2.45 C ATOM 191 O VAL A 12 7.213 -16.159 -14.459 1.00 14.51 O ATOM 192 CB VAL A 12 5.151 -15.218 -11.875 1.00 53.31 C ATOM 193 CG1 VAL A 12 4.401 -16.445 -12.371 1.00 40.33 C ATOM 194 CG2 VAL A 12 5.038 -15.089 -10.364 1.00 12.24 C ATOM 0 H VAL A 12 6.837 -13.437 -11.322 1.00 14.35 H new ATOM 0 HA VAL A 12 7.064 -16.212 -11.947 1.00 25.11 H new ATOM 0 HB VAL A 12 4.696 -14.337 -12.327 1.00 53.31 H new ATOM 0 HG11 VAL A 12 3.358 -16.385 -12.059 1.00 40.33 H new ATOM 0 HG12 VAL A 12 4.453 -16.488 -13.459 1.00 40.33 H new ATOM 0 HG13 VAL A 12 4.854 -17.343 -11.950 1.00 40.33 H new ATOM 0 HG21 VAL A 12 3.986 -15.048 -10.080 1.00 12.24 H new ATOM 0 HG22 VAL A 12 5.509 -15.950 -9.889 1.00 12.24 H new ATOM 0 HG23 VAL A 12 5.538 -14.177 -10.038 1.00 12.24 H new ATOM 204 N LEU A 13 6.213 -14.144 -14.403 1.00 10.50 N ATOM 205 CA LEU A 13 6.229 -13.974 -15.852 1.00 1.52 C ATOM 206 C LEU A 13 7.629 -14.205 -16.412 1.00 11.23 C ATOM 207 O LEU A 13 8.629 -13.951 -15.739 1.00 32.41 O ATOM 208 CB LEU A 13 5.743 -12.572 -16.226 1.00 72.31 C ATOM 209 CG LEU A 13 4.397 -12.149 -15.636 1.00 61.12 C ATOM 210 CD1 LEU A 13 3.552 -13.369 -15.305 1.00 20.32 C ATOM 211 CD2 LEU A 13 4.604 -11.289 -14.398 1.00 23.32 C ATOM 0 H LEU A 13 5.794 -13.367 -13.892 1.00 10.50 H new ATOM 0 HA LEU A 13 5.557 -14.713 -16.287 1.00 1.52 H new ATOM 0 HB2 LEU A 13 6.498 -11.851 -15.911 1.00 72.31 H new ATOM 0 HB3 LEU A 13 5.677 -12.510 -17.312 1.00 72.31 H new ATOM 0 HG LEU A 13 3.866 -11.556 -16.381 1.00 61.12 H new ATOM 0 HD11 LEU A 13 2.598 -13.048 -14.886 1.00 20.32 H new ATOM 0 HD12 LEU A 13 3.374 -13.946 -16.213 1.00 20.32 H new ATOM 0 HD13 LEU A 13 4.077 -13.989 -14.578 1.00 20.32 H new ATOM 0 HD21 LEU A 13 3.636 -10.997 -13.992 1.00 23.32 H new ATOM 0 HD22 LEU A 13 5.156 -11.857 -13.649 1.00 23.32 H new ATOM 0 HD23 LEU A 13 5.169 -10.396 -14.666 1.00 23.32 H new ATOM 223 N THR A 14 7.694 -14.686 -17.649 1.00 72.14 N ATOM 224 CA THR A 14 8.970 -14.951 -18.301 1.00 4.53 C ATOM 225 C THR A 14 9.889 -13.737 -18.222 1.00 44.25 C ATOM 226 O THR A 14 9.461 -12.621 -17.926 1.00 34.53 O ATOM 227 CB THR A 14 8.777 -15.340 -19.779 1.00 2.55 C ATOM 228 OG1 THR A 14 7.497 -14.892 -20.240 1.00 25.24 O ATOM 229 CG2 THR A 14 8.889 -16.846 -19.961 1.00 4.43 C ATOM 0 H THR A 14 6.877 -14.900 -18.220 1.00 72.14 H new ATOM 0 HA THR A 14 9.428 -15.786 -17.771 1.00 4.53 H new ATOM 0 HB THR A 14 9.562 -14.860 -20.364 1.00 2.55 H new ATOM 0 HG1 THR A 14 7.308 -15.288 -21.116 1.00 25.24 H new ATOM 0 HG21 THR A 14 8.749 -17.097 -21.013 1.00 4.43 H new ATOM 0 HG22 THR A 14 9.875 -17.179 -19.636 1.00 4.43 H new ATOM 0 HG23 THR A 14 8.123 -17.342 -19.365 1.00 4.43 H new ATOM 237 N PRO A 15 11.184 -13.955 -18.495 1.00 63.43 N ATOM 238 CA PRO A 15 12.191 -12.890 -18.463 1.00 72.15 C ATOM 239 C PRO A 15 12.017 -11.894 -19.605 1.00 63.32 C ATOM 240 O PRO A 15 12.490 -10.760 -19.529 1.00 11.23 O ATOM 241 CB PRO A 15 13.513 -13.647 -18.610 1.00 61.05 C ATOM 242 CG PRO A 15 13.152 -14.906 -19.319 1.00 71.55 C ATOM 243 CD PRO A 15 11.765 -15.259 -18.856 1.00 65.35 C ATOM 0 HA PRO A 15 12.125 -12.294 -17.553 1.00 72.15 H new ATOM 0 HB2 PRO A 15 14.240 -13.067 -19.178 1.00 61.05 H new ATOM 0 HB3 PRO A 15 13.961 -13.854 -17.638 1.00 61.05 H new ATOM 0 HG2 PRO A 15 13.179 -14.767 -20.400 1.00 71.55 H new ATOM 0 HG3 PRO A 15 13.857 -15.703 -19.083 1.00 71.55 H new ATOM 0 HD2 PRO A 15 11.192 -15.751 -19.642 1.00 65.35 H new ATOM 0 HD3 PRO A 15 11.786 -15.939 -18.004 1.00 65.35 H new ATOM 251 N ILE A 16 11.337 -12.326 -20.662 1.00 11.51 N ATOM 252 CA ILE A 16 11.100 -11.470 -21.818 1.00 62.43 C ATOM 253 C ILE A 16 9.822 -10.657 -21.648 1.00 74.11 C ATOM 254 O ILE A 16 9.723 -9.530 -22.132 1.00 10.14 O ATOM 255 CB ILE A 16 11.003 -12.293 -23.117 1.00 32.45 C ATOM 256 CG1 ILE A 16 12.401 -12.646 -23.629 1.00 32.24 C ATOM 257 CG2 ILE A 16 10.224 -11.525 -24.174 1.00 11.04 C ATOM 258 CD1 ILE A 16 13.204 -11.443 -24.069 1.00 45.31 C ATOM 0 H ILE A 16 10.941 -13.263 -20.742 1.00 11.51 H new ATOM 0 HA ILE A 16 11.951 -10.793 -21.889 1.00 62.43 H new ATOM 0 HB ILE A 16 10.470 -13.220 -22.903 1.00 32.45 H new ATOM 0 HG12 ILE A 16 12.946 -13.169 -22.843 1.00 32.24 H new ATOM 0 HG13 ILE A 16 12.309 -13.337 -24.467 1.00 32.24 H new ATOM 0 HG21 ILE A 16 10.164 -12.120 -25.086 1.00 11.04 H new ATOM 0 HG22 ILE A 16 9.218 -11.320 -23.808 1.00 11.04 H new ATOM 0 HG23 ILE A 16 10.731 -10.584 -24.387 1.00 11.04 H new ATOM 0 HD11 ILE A 16 14.184 -11.768 -24.420 1.00 45.31 H new ATOM 0 HD12 ILE A 16 12.681 -10.932 -24.877 1.00 45.31 H new ATOM 0 HD13 ILE A 16 13.328 -10.761 -23.228 1.00 45.31 H new ATOM 270 N GLU A 17 8.846 -11.237 -20.956 1.00 53.31 N ATOM 271 CA GLU A 17 7.573 -10.564 -20.721 1.00 62.43 C ATOM 272 C GLU A 17 7.678 -9.596 -19.547 1.00 3.22 C ATOM 273 O GLU A 17 7.069 -8.526 -19.554 1.00 42.22 O ATOM 274 CB GLU A 17 6.471 -11.591 -20.453 1.00 54.21 C ATOM 275 CG GLU A 17 6.141 -12.459 -21.656 1.00 4.10 C ATOM 276 CD GLU A 17 6.161 -11.683 -22.958 1.00 42.35 C ATOM 277 OE1 GLU A 17 5.505 -10.622 -23.026 1.00 61.13 O ATOM 278 OE2 GLU A 17 6.832 -12.135 -23.909 1.00 72.44 O ATOM 0 H GLU A 17 8.912 -12.170 -20.549 1.00 53.31 H new ATOM 0 HA GLU A 17 7.321 -9.995 -21.616 1.00 62.43 H new ATOM 0 HB2 GLU A 17 6.777 -12.232 -19.626 1.00 54.21 H new ATOM 0 HB3 GLU A 17 5.569 -11.069 -20.134 1.00 54.21 H new ATOM 0 HG2 GLU A 17 6.857 -13.279 -21.715 1.00 4.10 H new ATOM 0 HG3 GLU A 17 5.156 -12.905 -21.518 1.00 4.10 H new ATOM 285 N TYR A 18 8.454 -9.979 -18.539 1.00 62.32 N ATOM 286 CA TYR A 18 8.637 -9.147 -17.356 1.00 22.31 C ATOM 287 C TYR A 18 9.122 -7.753 -17.740 1.00 42.32 C ATOM 288 O TYR A 18 8.700 -6.755 -17.157 1.00 4.13 O ATOM 289 CB TYR A 18 9.634 -9.800 -16.397 1.00 44.11 C ATOM 290 CG TYR A 18 10.833 -8.932 -16.087 1.00 11.02 C ATOM 291 CD1 TYR A 18 10.740 -7.885 -15.178 1.00 23.01 C ATOM 292 CD2 TYR A 18 12.057 -9.158 -16.703 1.00 5.00 C ATOM 293 CE1 TYR A 18 11.832 -7.089 -14.892 1.00 5.23 C ATOM 294 CE2 TYR A 18 13.155 -8.368 -16.422 1.00 2.12 C ATOM 295 CZ TYR A 18 13.038 -7.335 -15.516 1.00 13.43 C ATOM 296 OH TYR A 18 14.128 -6.544 -15.234 1.00 65.40 O ATOM 0 H TYR A 18 8.966 -10.861 -18.518 1.00 62.32 H new ATOM 0 HA TYR A 18 7.672 -9.052 -16.857 1.00 22.31 H new ATOM 0 HB2 TYR A 18 9.123 -10.045 -15.466 1.00 44.11 H new ATOM 0 HB3 TYR A 18 9.978 -10.740 -16.828 1.00 44.11 H new ATOM 0 HD1 TYR A 18 9.798 -7.690 -14.687 1.00 23.01 H new ATOM 0 HD2 TYR A 18 12.152 -9.965 -17.414 1.00 5.00 H new ATOM 0 HE1 TYR A 18 11.742 -6.278 -14.184 1.00 5.23 H new ATOM 0 HE2 TYR A 18 14.100 -8.558 -16.909 1.00 2.12 H new ATOM 0 HH TYR A 18 13.826 -5.642 -14.999 1.00 65.40 H new ATOM 306 N GLU A 19 10.011 -7.693 -18.727 1.00 61.50 N ATOM 307 CA GLU A 19 10.554 -6.422 -19.190 1.00 1.23 C ATOM 308 C GLU A 19 9.434 -5.443 -19.528 1.00 54.34 C ATOM 309 O GLU A 19 9.597 -4.228 -19.408 1.00 24.24 O ATOM 310 CB GLU A 19 11.445 -6.638 -20.415 1.00 1.22 C ATOM 311 CG GLU A 19 12.930 -6.520 -20.116 1.00 21.34 C ATOM 312 CD GLU A 19 13.794 -6.810 -21.328 1.00 21.14 C ATOM 313 OE1 GLU A 19 13.602 -6.143 -22.366 1.00 11.44 O ATOM 314 OE2 GLU A 19 14.662 -7.704 -21.239 1.00 14.24 O ATOM 0 H GLU A 19 10.370 -8.510 -19.221 1.00 61.50 H new ATOM 0 HA GLU A 19 11.153 -5.997 -18.385 1.00 1.23 H new ATOM 0 HB2 GLU A 19 11.244 -7.625 -20.830 1.00 1.22 H new ATOM 0 HB3 GLU A 19 11.178 -5.910 -21.181 1.00 1.22 H new ATOM 0 HG2 GLU A 19 13.145 -5.515 -19.753 1.00 21.34 H new ATOM 0 HG3 GLU A 19 13.191 -7.211 -19.314 1.00 21.34 H new ATOM 321 N HIS A 20 8.295 -5.980 -19.954 1.00 34.21 N ATOM 322 CA HIS A 20 7.146 -5.155 -20.310 1.00 41.24 C ATOM 323 C HIS A 20 6.281 -4.869 -19.086 1.00 64.13 C ATOM 324 O HIS A 20 5.590 -3.852 -19.026 1.00 74.33 O ATOM 325 CB HIS A 20 6.311 -5.845 -21.390 1.00 10.45 C ATOM 326 CG HIS A 20 6.972 -5.870 -22.733 1.00 60.52 C ATOM 327 ND1 HIS A 20 6.566 -5.080 -23.787 1.00 54.23 N ATOM 328 CD2 HIS A 20 8.018 -6.597 -23.191 1.00 44.33 C ATOM 329 CE1 HIS A 20 7.332 -5.320 -24.836 1.00 42.20 C ATOM 330 NE2 HIS A 20 8.222 -6.236 -24.501 1.00 22.24 N ATOM 0 H HIS A 20 8.143 -6.983 -20.061 1.00 34.21 H new ATOM 0 HA HIS A 20 7.518 -4.207 -20.699 1.00 41.24 H new ATOM 0 HB2 HIS A 20 6.102 -6.868 -21.078 1.00 10.45 H new ATOM 0 HB3 HIS A 20 5.351 -5.336 -21.476 1.00 10.45 H new ATOM 0 HD2 HIS A 20 8.586 -7.325 -22.631 1.00 44.33 H new ATOM 0 HE1 HIS A 20 7.245 -4.847 -25.803 1.00 42.20 H new ATOM 0 HE2 HIS A 20 8.944 -6.614 -25.115 1.00 22.24 H new ATOM 338 N TYR A 21 6.325 -5.773 -18.114 1.00 0.55 N ATOM 339 CA TYR A 21 5.543 -5.619 -16.892 1.00 62.24 C ATOM 340 C TYR A 21 5.837 -4.281 -16.222 1.00 2.32 C ATOM 341 O TYR A 21 4.988 -3.721 -15.528 1.00 41.43 O ATOM 342 CB TYR A 21 5.842 -6.764 -15.923 1.00 70.34 C ATOM 343 CG TYR A 21 6.119 -6.305 -14.510 1.00 12.32 C ATOM 344 CD1 TYR A 21 5.119 -6.320 -13.545 1.00 54.42 C ATOM 345 CD2 TYR A 21 7.380 -5.855 -14.139 1.00 12.32 C ATOM 346 CE1 TYR A 21 5.367 -5.900 -12.253 1.00 14.14 C ATOM 347 CE2 TYR A 21 7.637 -5.435 -12.848 1.00 42.32 C ATOM 348 CZ TYR A 21 6.627 -5.459 -11.909 1.00 5.11 C ATOM 349 OH TYR A 21 6.879 -5.040 -10.623 1.00 5.14 O ATOM 0 H TYR A 21 6.893 -6.619 -18.148 1.00 0.55 H new ATOM 0 HA TYR A 21 4.487 -5.646 -17.161 1.00 62.24 H new ATOM 0 HB2 TYR A 21 4.996 -7.451 -15.913 1.00 70.34 H new ATOM 0 HB3 TYR A 21 6.703 -7.323 -16.290 1.00 70.34 H new ATOM 0 HD1 TYR A 21 4.131 -6.666 -13.810 1.00 54.42 H new ATOM 0 HD2 TYR A 21 8.173 -5.833 -14.872 1.00 12.32 H new ATOM 0 HE1 TYR A 21 4.578 -5.917 -11.516 1.00 14.14 H new ATOM 0 HE2 TYR A 21 8.623 -5.090 -12.576 1.00 42.32 H new ATOM 0 HH TYR A 21 7.816 -4.762 -10.547 1.00 5.14 H new ATOM 359 N VAL A 22 7.047 -3.773 -16.434 1.00 40.24 N ATOM 360 CA VAL A 22 7.455 -2.499 -15.853 1.00 34.40 C ATOM 361 C VAL A 22 6.932 -1.327 -16.676 1.00 22.20 C ATOM 362 O VAL A 22 6.833 -0.203 -16.183 1.00 75.32 O ATOM 363 CB VAL A 22 8.988 -2.396 -15.748 1.00 13.54 C ATOM 364 CG1 VAL A 22 9.395 -1.033 -15.208 1.00 50.11 C ATOM 365 CG2 VAL A 22 9.538 -3.511 -14.872 1.00 31.02 C ATOM 0 H VAL A 22 7.762 -4.224 -17.004 1.00 40.24 H new ATOM 0 HA VAL A 22 7.026 -2.455 -14.852 1.00 34.40 H new ATOM 0 HB VAL A 22 9.412 -2.507 -16.746 1.00 13.54 H new ATOM 0 HG11 VAL A 22 10.482 -0.978 -15.140 1.00 50.11 H new ATOM 0 HG12 VAL A 22 9.033 -0.253 -15.878 1.00 50.11 H new ATOM 0 HG13 VAL A 22 8.962 -0.890 -14.218 1.00 50.11 H new ATOM 0 HG21 VAL A 22 10.623 -3.423 -14.809 1.00 31.02 H new ATOM 0 HG22 VAL A 22 9.109 -3.434 -13.873 1.00 31.02 H new ATOM 0 HG23 VAL A 22 9.277 -4.476 -15.305 1.00 31.02 H new ATOM 375 N LYS A 23 6.599 -1.597 -17.934 1.00 13.44 N ATOM 376 CA LYS A 23 6.084 -0.565 -18.827 1.00 21.41 C ATOM 377 C LYS A 23 4.775 0.011 -18.296 1.00 24.21 C ATOM 378 O LYS A 23 4.597 1.228 -18.245 1.00 54.25 O ATOM 379 CB LYS A 23 5.870 -1.138 -20.230 1.00 14.31 C ATOM 380 CG LYS A 23 7.139 -1.673 -20.869 1.00 21.51 C ATOM 381 CD LYS A 23 7.947 -0.563 -21.520 1.00 72.53 C ATOM 382 CE LYS A 23 8.717 -1.071 -22.730 1.00 53.41 C ATOM 383 NZ LYS A 23 9.513 0.011 -23.374 1.00 74.33 N ATOM 0 H LYS A 23 6.676 -2.521 -18.358 1.00 13.44 H new ATOM 0 HA LYS A 23 6.819 0.238 -18.877 1.00 21.41 H new ATOM 0 HB2 LYS A 23 5.134 -1.940 -20.177 1.00 14.31 H new ATOM 0 HB3 LYS A 23 5.450 -0.362 -20.870 1.00 14.31 H new ATOM 0 HG2 LYS A 23 7.746 -2.171 -20.113 1.00 21.51 H new ATOM 0 HG3 LYS A 23 6.882 -2.424 -21.616 1.00 21.51 H new ATOM 0 HD2 LYS A 23 7.280 0.244 -21.824 1.00 72.53 H new ATOM 0 HD3 LYS A 23 8.643 -0.144 -20.794 1.00 72.53 H new ATOM 0 HE2 LYS A 23 9.382 -1.879 -22.425 1.00 53.41 H new ATOM 0 HE3 LYS A 23 8.019 -1.490 -23.455 1.00 53.41 H new ATOM 0 HZ1 LYS A 23 10.023 -0.375 -24.194 1.00 74.33 H new ATOM 0 HZ2 LYS A 23 8.876 0.771 -23.688 1.00 74.33 H new ATOM 0 HZ3 LYS A 23 10.196 0.393 -22.690 1.00 74.33 H new ATOM 397 N HIS A 24 3.863 -0.871 -17.899 1.00 64.33 N ATOM 398 CA HIS A 24 2.571 -0.449 -17.370 1.00 24.53 C ATOM 399 C HIS A 24 2.743 0.298 -16.051 1.00 12.13 C ATOM 400 O HIS A 24 2.040 1.274 -15.782 1.00 65.32 O ATOM 401 CB HIS A 24 1.659 -1.660 -17.169 1.00 2.15 C ATOM 402 CG HIS A 24 0.698 -1.503 -16.030 1.00 64.23 C ATOM 403 ND1 HIS A 24 -0.156 -0.427 -15.909 1.00 24.40 N ATOM 404 CD2 HIS A 24 0.458 -2.295 -14.959 1.00 63.01 C ATOM 405 CE1 HIS A 24 -0.878 -0.563 -14.811 1.00 72.45 C ATOM 406 NE2 HIS A 24 -0.525 -1.689 -14.217 1.00 54.10 N ATOM 0 H HIS A 24 3.995 -1.882 -17.934 1.00 64.33 H new ATOM 0 HA HIS A 24 2.112 0.226 -18.093 1.00 24.53 H new ATOM 0 HB2 HIS A 24 1.097 -1.838 -18.086 1.00 2.15 H new ATOM 0 HB3 HIS A 24 2.274 -2.543 -16.996 1.00 2.15 H new ATOM 0 HD2 HIS A 24 0.949 -3.230 -14.731 1.00 63.01 H new ATOM 0 HE1 HIS A 24 -1.629 0.129 -14.459 1.00 72.45 H new ATOM 0 HE2 HIS A 24 -0.919 -2.050 -13.348 1.00 54.10 H new ATOM 414 N LEU A 25 3.680 -0.166 -15.231 1.00 15.21 N ATOM 415 CA LEU A 25 3.943 0.458 -13.939 1.00 11.41 C ATOM 416 C LEU A 25 4.167 1.959 -14.095 1.00 11.12 C ATOM 417 O LEU A 25 3.614 2.761 -13.343 1.00 15.45 O ATOM 418 CB LEU A 25 5.164 -0.185 -13.279 1.00 34.11 C ATOM 419 CG LEU A 25 4.871 -1.229 -12.200 1.00 43.32 C ATOM 420 CD1 LEU A 25 3.907 -2.282 -12.724 1.00 3.03 C ATOM 421 CD2 LEU A 25 6.162 -1.876 -11.720 1.00 43.15 C ATOM 0 H LEU A 25 4.270 -0.972 -15.438 1.00 15.21 H new ATOM 0 HA LEU A 25 3.071 0.303 -13.304 1.00 11.41 H new ATOM 0 HB2 LEU A 25 5.767 -0.654 -14.056 1.00 34.11 H new ATOM 0 HB3 LEU A 25 5.771 0.605 -12.837 1.00 34.11 H new ATOM 0 HG LEU A 25 4.403 -0.727 -11.353 1.00 43.32 H new ATOM 0 HD11 LEU A 25 3.710 -3.016 -11.943 1.00 3.03 H new ATOM 0 HD12 LEU A 25 2.972 -1.805 -13.018 1.00 3.03 H new ATOM 0 HD13 LEU A 25 4.347 -2.780 -13.588 1.00 3.03 H new ATOM 0 HD21 LEU A 25 5.935 -2.616 -10.953 1.00 43.15 H new ATOM 0 HD22 LEU A 25 6.658 -2.364 -12.559 1.00 43.15 H new ATOM 0 HD23 LEU A 25 6.819 -1.112 -11.304 1.00 43.15 H new ATOM 433 N PHE A 26 4.980 2.332 -15.077 1.00 61.25 N ATOM 434 CA PHE A 26 5.276 3.737 -15.333 1.00 64.44 C ATOM 435 C PHE A 26 3.999 4.571 -15.333 1.00 33.24 C ATOM 436 O PHE A 26 4.005 5.735 -14.931 1.00 34.52 O ATOM 437 CB PHE A 26 5.999 3.891 -16.673 1.00 42.50 C ATOM 438 CG PHE A 26 7.354 3.244 -16.702 1.00 20.34 C ATOM 439 CD1 PHE A 26 7.719 2.416 -17.751 1.00 51.22 C ATOM 440 CD2 PHE A 26 8.262 3.462 -15.678 1.00 65.14 C ATOM 441 CE1 PHE A 26 8.965 1.819 -17.781 1.00 30.32 C ATOM 442 CE2 PHE A 26 9.510 2.868 -15.703 1.00 20.42 C ATOM 443 CZ PHE A 26 9.861 2.044 -16.755 1.00 3.14 C ATOM 0 H PHE A 26 5.446 1.681 -15.709 1.00 61.25 H new ATOM 0 HA PHE A 26 5.924 4.097 -14.534 1.00 64.44 H new ATOM 0 HB2 PHE A 26 5.382 3.459 -17.461 1.00 42.50 H new ATOM 0 HB3 PHE A 26 6.107 4.952 -16.898 1.00 42.50 H new ATOM 0 HD1 PHE A 26 7.021 2.235 -18.555 1.00 51.22 H new ATOM 0 HD2 PHE A 26 7.992 4.103 -14.852 1.00 65.14 H new ATOM 0 HE1 PHE A 26 9.237 1.177 -18.606 1.00 30.32 H new ATOM 0 HE2 PHE A 26 10.210 3.048 -14.901 1.00 20.42 H new ATOM 0 HZ PHE A 26 10.834 1.577 -16.775 1.00 3.14 H new ATOM 453 N ASP A 27 2.905 3.968 -15.786 1.00 24.52 N ATOM 454 CA ASP A 27 1.619 4.653 -15.837 1.00 44.35 C ATOM 455 C ASP A 27 1.308 5.326 -14.504 1.00 45.32 C ATOM 456 O ASP A 27 0.790 6.443 -14.467 1.00 62.35 O ATOM 457 CB ASP A 27 0.506 3.668 -16.198 1.00 1.34 C ATOM 458 CG ASP A 27 -0.756 4.366 -16.665 1.00 43.42 C ATOM 459 OD1 ASP A 27 -0.699 5.066 -17.698 1.00 40.14 O ATOM 460 OD2 ASP A 27 -1.800 4.213 -15.999 1.00 32.54 O ATOM 0 H ASP A 27 2.883 3.006 -16.123 1.00 24.52 H new ATOM 0 HA ASP A 27 1.676 5.423 -16.607 1.00 44.35 H new ATOM 0 HB2 ASP A 27 0.858 2.998 -16.982 1.00 1.34 H new ATOM 0 HB3 ASP A 27 0.276 3.050 -15.330 1.00 1.34 H new ATOM 465 N ILE A 28 1.627 4.640 -13.412 1.00 63.22 N ATOM 466 CA ILE A 28 1.382 5.171 -12.077 1.00 52.54 C ATOM 467 C ILE A 28 2.684 5.596 -11.407 1.00 30.44 C ATOM 468 O ILE A 28 2.698 6.495 -10.567 1.00 71.22 O ATOM 469 CB ILE A 28 0.669 4.140 -11.183 1.00 12.20 C ATOM 470 CG1 ILE A 28 1.649 3.052 -10.741 1.00 22.03 C ATOM 471 CG2 ILE A 28 -0.514 3.528 -11.919 1.00 45.22 C ATOM 472 CD1 ILE A 28 0.999 1.939 -9.949 1.00 64.31 C ATOM 0 H ILE A 28 2.056 3.715 -13.426 1.00 63.22 H new ATOM 0 HA ILE A 28 0.737 6.042 -12.197 1.00 52.54 H new ATOM 0 HB ILE A 28 0.295 4.649 -10.294 1.00 12.20 H new ATOM 0 HG12 ILE A 28 2.129 2.627 -11.622 1.00 22.03 H new ATOM 0 HG13 ILE A 28 2.435 3.506 -10.137 1.00 22.03 H new ATOM 0 HG21 ILE A 28 -1.008 2.801 -11.274 1.00 45.22 H new ATOM 0 HG22 ILE A 28 -1.221 4.313 -12.188 1.00 45.22 H new ATOM 0 HG23 ILE A 28 -0.162 3.031 -12.823 1.00 45.22 H new ATOM 0 HD11 ILE A 28 1.753 1.203 -9.669 1.00 64.31 H new ATOM 0 HD12 ILE A 28 0.543 2.351 -9.049 1.00 64.31 H new ATOM 0 HD13 ILE A 28 0.232 1.459 -10.557 1.00 64.31 H new ATOM 484 N GLY A 29 3.779 4.942 -11.785 1.00 15.03 N ATOM 485 CA GLY A 29 5.072 5.266 -11.211 1.00 55.52 C ATOM 486 C GLY A 29 5.429 4.370 -10.043 1.00 30.53 C ATOM 487 O GLY A 29 6.180 4.769 -9.154 1.00 20.45 O ATOM 0 H GLY A 29 3.793 4.194 -12.478 1.00 15.03 H new ATOM 0 HA2 GLY A 29 5.840 5.178 -11.980 1.00 55.52 H new ATOM 0 HA3 GLY A 29 5.069 6.305 -10.880 1.00 55.52 H new ATOM 491 N GLU A 30 4.888 3.155 -10.044 1.00 4.02 N ATOM 492 CA GLU A 30 5.153 2.201 -8.974 1.00 24.25 C ATOM 493 C GLU A 30 6.651 1.950 -8.827 1.00 64.53 C ATOM 494 O GLU A 30 7.244 2.255 -7.792 1.00 44.23 O ATOM 495 CB GLU A 30 4.428 0.881 -9.245 1.00 40.25 C ATOM 496 CG GLU A 30 3.703 0.324 -8.032 1.00 53.11 C ATOM 497 CD GLU A 30 4.618 0.146 -6.836 1.00 70.44 C ATOM 498 OE1 GLU A 30 5.726 -0.401 -7.015 1.00 65.31 O ATOM 499 OE2 GLU A 30 4.226 0.552 -5.723 1.00 2.23 O ATOM 0 H GLU A 30 4.264 2.809 -10.773 1.00 4.02 H new ATOM 0 HA GLU A 30 4.780 2.627 -8.043 1.00 24.25 H new ATOM 0 HB2 GLU A 30 3.709 1.030 -10.051 1.00 40.25 H new ATOM 0 HB3 GLU A 30 5.151 0.144 -9.595 1.00 40.25 H new ATOM 0 HG2 GLU A 30 2.886 0.993 -7.763 1.00 53.11 H new ATOM 0 HG3 GLU A 30 3.257 -0.637 -8.290 1.00 53.11 H new ATOM 506 N ILE A 31 7.256 1.391 -9.870 1.00 61.40 N ATOM 507 CA ILE A 31 8.684 1.099 -9.858 1.00 61.42 C ATOM 508 C ILE A 31 9.438 2.003 -10.828 1.00 21.53 C ATOM 509 O ILE A 31 8.925 2.360 -11.889 1.00 30.52 O ATOM 510 CB ILE A 31 8.961 -0.372 -10.224 1.00 3.44 C ATOM 511 CG1 ILE A 31 8.315 -1.305 -9.198 1.00 70.31 C ATOM 512 CG2 ILE A 31 10.459 -0.623 -10.307 1.00 63.31 C ATOM 513 CD1 ILE A 31 8.924 -1.200 -7.817 1.00 72.34 C ATOM 0 H ILE A 31 6.779 1.131 -10.734 1.00 61.40 H new ATOM 0 HA ILE A 31 9.036 1.285 -8.843 1.00 61.42 H new ATOM 0 HB ILE A 31 8.523 -0.578 -11.201 1.00 3.44 H new ATOM 0 HG12 ILE A 31 7.250 -1.080 -9.135 1.00 70.31 H new ATOM 0 HG13 ILE A 31 8.404 -2.333 -9.548 1.00 70.31 H new ATOM 0 HG21 ILE A 31 10.639 -1.666 -10.566 1.00 63.31 H new ATOM 0 HG22 ILE A 31 10.894 0.021 -11.071 1.00 63.31 H new ATOM 0 HG23 ILE A 31 10.919 -0.404 -9.343 1.00 63.31 H new ATOM 0 HD11 ILE A 31 8.417 -1.889 -7.142 1.00 72.34 H new ATOM 0 HD12 ILE A 31 9.983 -1.454 -7.866 1.00 72.34 H new ATOM 0 HD13 ILE A 31 8.812 -0.181 -7.446 1.00 72.34 H new ATOM 525 N THR A 32 10.661 2.369 -10.457 1.00 42.03 N ATOM 526 CA THR A 32 11.487 3.231 -11.294 1.00 21.44 C ATOM 527 C THR A 32 12.239 2.421 -12.344 1.00 32.33 C ATOM 528 O THR A 32 12.552 1.249 -12.132 1.00 70.24 O ATOM 529 CB THR A 32 12.502 4.025 -10.451 1.00 45.51 C ATOM 530 OG1 THR A 32 13.515 3.147 -9.947 1.00 50.21 O ATOM 531 CG2 THR A 32 11.812 4.729 -9.293 1.00 35.24 C ATOM 0 H THR A 32 11.101 2.082 -9.583 1.00 42.03 H new ATOM 0 HA THR A 32 10.813 3.929 -11.792 1.00 21.44 H new ATOM 0 HB THR A 32 12.961 4.778 -11.091 1.00 45.51 H new ATOM 0 HG1 THR A 32 14.157 3.660 -9.414 1.00 50.21 H new ATOM 0 HG21 THR A 32 12.550 5.283 -8.712 1.00 35.24 H new ATOM 0 HG22 THR A 32 11.063 5.419 -9.681 1.00 35.24 H new ATOM 0 HG23 THR A 32 11.328 3.990 -8.654 1.00 35.24 H new ATOM 539 N LYS A 33 12.527 3.052 -13.477 1.00 12.23 N ATOM 540 CA LYS A 33 13.244 2.391 -14.561 1.00 2.44 C ATOM 541 C LYS A 33 14.514 1.723 -14.044 1.00 64.13 C ATOM 542 O LYS A 33 14.949 0.702 -14.576 1.00 73.11 O ATOM 543 CB LYS A 33 13.595 3.400 -15.657 1.00 24.13 C ATOM 544 CG LYS A 33 12.394 4.160 -16.192 1.00 30.24 C ATOM 545 CD LYS A 33 12.793 5.520 -16.739 1.00 10.12 C ATOM 546 CE LYS A 33 13.316 6.431 -15.639 1.00 44.42 C ATOM 547 NZ LYS A 33 13.279 7.865 -16.042 1.00 64.52 N ATOM 0 H LYS A 33 12.275 4.022 -13.669 1.00 12.23 H new ATOM 0 HA LYS A 33 12.594 1.622 -14.979 1.00 2.44 H new ATOM 0 HB2 LYS A 33 14.320 4.113 -15.264 1.00 24.13 H new ATOM 0 HB3 LYS A 33 14.079 2.875 -16.481 1.00 24.13 H new ATOM 0 HG2 LYS A 33 11.914 3.577 -16.978 1.00 30.24 H new ATOM 0 HG3 LYS A 33 11.660 4.288 -15.397 1.00 30.24 H new ATOM 0 HD2 LYS A 33 13.559 5.395 -17.504 1.00 10.12 H new ATOM 0 HD3 LYS A 33 11.934 5.986 -17.221 1.00 10.12 H new ATOM 0 HE2 LYS A 33 12.719 6.292 -14.738 1.00 44.42 H new ATOM 0 HE3 LYS A 33 14.339 6.150 -15.390 1.00 44.42 H new ATOM 0 HZ1 LYS A 33 13.643 8.453 -15.266 1.00 64.52 H new ATOM 0 HZ2 LYS A 33 13.869 8.003 -16.887 1.00 64.52 H new ATOM 0 HZ3 LYS A 33 12.299 8.141 -16.255 1.00 64.52 H new ATOM 561 N GLU A 34 15.104 2.305 -13.005 1.00 14.34 N ATOM 562 CA GLU A 34 16.324 1.764 -12.417 1.00 54.21 C ATOM 563 C GLU A 34 16.191 0.263 -12.174 1.00 44.44 C ATOM 564 O GLU A 34 17.155 -0.489 -12.327 1.00 13.04 O ATOM 565 CB GLU A 34 16.643 2.478 -11.102 1.00 42.42 C ATOM 566 CG GLU A 34 16.863 3.974 -11.259 1.00 62.45 C ATOM 567 CD GLU A 34 17.581 4.586 -10.072 1.00 60.33 C ATOM 568 OE1 GLU A 34 17.034 4.521 -8.951 1.00 51.34 O ATOM 569 OE2 GLU A 34 18.689 5.129 -10.264 1.00 12.03 O ATOM 0 H GLU A 34 14.757 3.151 -12.553 1.00 14.34 H new ATOM 0 HA GLU A 34 17.140 1.930 -13.120 1.00 54.21 H new ATOM 0 HB2 GLU A 34 15.826 2.311 -10.400 1.00 42.42 H new ATOM 0 HB3 GLU A 34 17.536 2.032 -10.663 1.00 42.42 H new ATOM 0 HG2 GLU A 34 17.442 4.159 -12.164 1.00 62.45 H new ATOM 0 HG3 GLU A 34 15.900 4.467 -11.390 1.00 62.45 H new ATOM 576 N LEU A 35 14.992 -0.165 -11.795 1.00 64.15 N ATOM 577 CA LEU A 35 14.733 -1.576 -11.531 1.00 13.14 C ATOM 578 C LEU A 35 14.625 -2.364 -12.832 1.00 43.44 C ATOM 579 O LEU A 35 15.274 -3.396 -13.000 1.00 61.43 O ATOM 580 CB LEU A 35 13.446 -1.734 -10.718 1.00 24.21 C ATOM 581 CG LEU A 35 13.570 -2.521 -9.412 1.00 52.35 C ATOM 582 CD1 LEU A 35 14.337 -1.716 -8.375 1.00 13.13 C ATOM 583 CD2 LEU A 35 12.193 -2.899 -8.886 1.00 22.42 C ATOM 0 H LEU A 35 14.184 0.444 -11.664 1.00 64.15 H new ATOM 0 HA LEU A 35 15.571 -1.972 -10.957 1.00 13.14 H new ATOM 0 HB2 LEU A 35 13.062 -0.741 -10.485 1.00 24.21 H new ATOM 0 HB3 LEU A 35 12.701 -2.224 -11.345 1.00 24.21 H new ATOM 0 HG LEU A 35 14.125 -3.438 -9.613 1.00 52.35 H new ATOM 0 HD11 LEU A 35 14.415 -2.292 -7.453 1.00 13.13 H new ATOM 0 HD12 LEU A 35 15.336 -1.496 -8.751 1.00 13.13 H new ATOM 0 HD13 LEU A 35 13.810 -0.783 -8.177 1.00 13.13 H new ATOM 0 HD21 LEU A 35 12.300 -3.458 -7.957 1.00 22.42 H new ATOM 0 HD22 LEU A 35 11.613 -1.995 -8.701 1.00 22.42 H new ATOM 0 HD23 LEU A 35 11.678 -3.515 -9.623 1.00 22.42 H new ATOM 595 N TYR A 36 13.804 -1.868 -13.751 1.00 60.14 N ATOM 596 CA TYR A 36 13.612 -2.526 -15.039 1.00 15.55 C ATOM 597 C TYR A 36 14.945 -2.728 -15.752 1.00 30.24 C ATOM 598 O TYR A 36 15.146 -3.728 -16.442 1.00 44.42 O ATOM 599 CB TYR A 36 12.669 -1.703 -15.919 1.00 45.12 C ATOM 600 CG TYR A 36 12.995 -1.783 -17.394 1.00 34.14 C ATOM 601 CD1 TYR A 36 12.492 -2.812 -18.181 1.00 21.23 C ATOM 602 CD2 TYR A 36 13.805 -0.831 -18.000 1.00 13.14 C ATOM 603 CE1 TYR A 36 12.787 -2.890 -19.528 1.00 71.11 C ATOM 604 CE2 TYR A 36 14.104 -0.900 -19.346 1.00 74.15 C ATOM 605 CZ TYR A 36 13.593 -1.932 -20.106 1.00 55.54 C ATOM 606 OH TYR A 36 13.889 -2.005 -21.448 1.00 41.32 O ATOM 0 H TYR A 36 13.261 -1.013 -13.629 1.00 60.14 H new ATOM 0 HA TYR A 36 13.167 -3.504 -14.856 1.00 15.55 H new ATOM 0 HB2 TYR A 36 11.646 -2.046 -15.762 1.00 45.12 H new ATOM 0 HB3 TYR A 36 12.707 -0.661 -15.603 1.00 45.12 H new ATOM 0 HD1 TYR A 36 11.860 -3.563 -17.732 1.00 21.23 H new ATOM 0 HD2 TYR A 36 14.208 -0.023 -17.408 1.00 13.14 H new ATOM 0 HE1 TYR A 36 12.389 -3.697 -20.125 1.00 71.11 H new ATOM 0 HE2 TYR A 36 14.734 -0.151 -19.801 1.00 74.15 H new ATOM 0 HH TYR A 36 14.467 -1.254 -21.697 1.00 41.32 H new ATOM 616 N ILE A 37 15.852 -1.773 -15.578 1.00 62.12 N ATOM 617 CA ILE A 37 17.167 -1.847 -16.203 1.00 1.41 C ATOM 618 C ILE A 37 18.100 -2.759 -15.414 1.00 4.53 C ATOM 619 O ILE A 37 18.724 -3.659 -15.974 1.00 41.25 O ATOM 620 CB ILE A 37 17.811 -0.453 -16.325 1.00 3.04 C ATOM 621 CG1 ILE A 37 17.101 0.369 -17.402 1.00 60.23 C ATOM 622 CG2 ILE A 37 19.294 -0.581 -16.640 1.00 2.44 C ATOM 623 CD1 ILE A 37 16.455 1.630 -16.873 1.00 34.33 C ATOM 0 H ILE A 37 15.701 -0.939 -15.010 1.00 62.12 H new ATOM 0 HA ILE A 37 17.020 -2.259 -17.201 1.00 1.41 H new ATOM 0 HB ILE A 37 17.705 0.065 -15.372 1.00 3.04 H new ATOM 0 HG12 ILE A 37 17.820 0.636 -18.176 1.00 60.23 H new ATOM 0 HG13 ILE A 37 16.338 -0.249 -17.875 1.00 60.23 H new ATOM 0 HG21 ILE A 37 19.735 0.412 -16.723 1.00 2.44 H new ATOM 0 HG22 ILE A 37 19.789 -1.132 -15.841 1.00 2.44 H new ATOM 0 HG23 ILE A 37 19.421 -1.115 -17.582 1.00 2.44 H new ATOM 0 HD11 ILE A 37 15.971 2.162 -17.692 1.00 34.33 H new ATOM 0 HD12 ILE A 37 15.712 1.369 -16.120 1.00 34.33 H new ATOM 0 HD13 ILE A 37 17.216 2.269 -16.426 1.00 34.33 H new ATOM 635 N GLU A 38 18.189 -2.519 -14.109 1.00 62.30 N ATOM 636 CA GLU A 38 19.046 -3.320 -13.243 1.00 31.42 C ATOM 637 C GLU A 38 18.670 -4.797 -13.321 1.00 62.43 C ATOM 638 O GLU A 38 19.494 -5.641 -13.677 1.00 71.23 O ATOM 639 CB GLU A 38 18.944 -2.833 -11.796 1.00 21.21 C ATOM 640 CG GLU A 38 19.933 -3.504 -10.857 1.00 10.51 C ATOM 641 CD GLU A 38 20.276 -2.641 -9.658 1.00 40.31 C ATOM 642 OE1 GLU A 38 19.559 -1.646 -9.420 1.00 5.15 O ATOM 643 OE2 GLU A 38 21.260 -2.960 -8.959 1.00 43.51 O ATOM 0 H GLU A 38 17.679 -1.777 -13.629 1.00 62.30 H new ATOM 0 HA GLU A 38 20.074 -3.206 -13.586 1.00 31.42 H new ATOM 0 HB2 GLU A 38 19.107 -1.755 -11.772 1.00 21.21 H new ATOM 0 HB3 GLU A 38 17.932 -3.011 -11.432 1.00 21.21 H new ATOM 0 HG2 GLU A 38 19.516 -4.450 -10.512 1.00 10.51 H new ATOM 0 HG3 GLU A 38 20.846 -3.739 -11.404 1.00 10.51 H new ATOM 650 N LEU A 39 17.422 -5.103 -12.986 1.00 14.40 N ATOM 651 CA LEU A 39 16.935 -6.478 -13.018 1.00 3.44 C ATOM 652 C LEU A 39 17.155 -7.102 -14.392 1.00 2.41 C ATOM 653 O LEU A 39 17.467 -8.287 -14.504 1.00 4.02 O ATOM 654 CB LEU A 39 15.449 -6.522 -12.656 1.00 65.34 C ATOM 655 CG LEU A 39 15.121 -6.514 -11.163 1.00 42.10 C ATOM 656 CD1 LEU A 39 15.716 -5.286 -10.493 1.00 4.55 C ATOM 657 CD2 LEU A 39 13.616 -6.565 -10.948 1.00 14.54 C ATOM 0 H LEU A 39 16.728 -4.417 -12.689 1.00 14.40 H new ATOM 0 HA LEU A 39 17.498 -7.054 -12.284 1.00 3.44 H new ATOM 0 HB2 LEU A 39 14.957 -5.667 -13.120 1.00 65.34 H new ATOM 0 HB3 LEU A 39 15.014 -7.418 -13.098 1.00 65.34 H new ATOM 0 HG LEU A 39 15.563 -7.400 -10.708 1.00 42.10 H new ATOM 0 HD11 LEU A 39 15.472 -5.297 -9.431 1.00 4.55 H new ATOM 0 HD12 LEU A 39 16.799 -5.293 -10.617 1.00 4.55 H new ATOM 0 HD13 LEU A 39 15.304 -4.386 -10.950 1.00 4.55 H new ATOM 0 HD21 LEU A 39 13.401 -6.559 -9.879 1.00 14.54 H new ATOM 0 HD22 LEU A 39 13.152 -5.697 -11.417 1.00 14.54 H new ATOM 0 HD23 LEU A 39 13.215 -7.476 -11.393 1.00 14.54 H new ATOM 669 N SER A 40 16.992 -6.295 -15.435 1.00 42.45 N ATOM 670 CA SER A 40 17.171 -6.768 -16.803 1.00 43.21 C ATOM 671 C SER A 40 18.574 -6.446 -17.310 1.00 52.31 C ATOM 672 O SER A 40 18.777 -5.465 -18.026 1.00 1.15 O ATOM 673 CB SER A 40 16.126 -6.137 -17.725 1.00 0.53 C ATOM 674 OG SER A 40 16.095 -6.789 -18.983 1.00 11.54 O ATOM 0 H SER A 40 16.736 -5.310 -15.359 1.00 42.45 H new ATOM 0 HA SER A 40 17.041 -7.850 -16.806 1.00 43.21 H new ATOM 0 HB2 SER A 40 15.143 -6.194 -17.258 1.00 0.53 H new ATOM 0 HB3 SER A 40 16.351 -5.080 -17.865 1.00 0.53 H new ATOM 0 HG SER A 40 15.826 -6.150 -19.676 1.00 11.54 H new ATOM 680 N SER A 41 19.538 -7.279 -16.934 1.00 23.25 N ATOM 681 CA SER A 41 20.923 -7.082 -17.346 1.00 70.30 C ATOM 682 C SER A 41 21.280 -8.003 -18.509 1.00 33.53 C ATOM 683 O SER A 41 22.265 -8.740 -18.452 1.00 34.12 O ATOM 684 CB SER A 41 21.869 -7.336 -16.170 1.00 74.35 C ATOM 685 OG SER A 41 23.040 -6.546 -16.278 1.00 71.01 O ATOM 0 H SER A 41 19.386 -8.097 -16.344 1.00 23.25 H new ATOM 0 HA SER A 41 21.034 -6.049 -17.676 1.00 70.30 H new ATOM 0 HB2 SER A 41 21.359 -7.110 -15.234 1.00 74.35 H new ATOM 0 HB3 SER A 41 22.140 -8.391 -16.139 1.00 74.35 H new ATOM 0 HG SER A 41 23.627 -6.725 -15.514 1.00 71.01 H new ATOM 691 N ASP A 42 20.472 -7.956 -19.562 1.00 52.00 N ATOM 692 CA ASP A 42 20.701 -8.785 -20.740 1.00 4.13 C ATOM 693 C ASP A 42 21.288 -7.959 -21.880 1.00 1.51 C ATOM 694 O ASP A 42 21.454 -6.744 -21.759 1.00 41.01 O ATOM 695 CB ASP A 42 19.396 -9.442 -21.189 1.00 73.53 C ATOM 696 CG ASP A 42 19.514 -10.950 -21.296 1.00 73.15 C ATOM 697 OD1 ASP A 42 20.230 -11.427 -22.202 1.00 3.33 O ATOM 698 OD2 ASP A 42 18.890 -11.653 -20.475 1.00 21.54 O ATOM 0 H ASP A 42 19.652 -7.352 -19.624 1.00 52.00 H new ATOM 0 HA ASP A 42 21.417 -9.563 -20.473 1.00 4.13 H new ATOM 0 HB2 ASP A 42 18.605 -9.192 -20.482 1.00 73.53 H new ATOM 0 HB3 ASP A 42 19.101 -9.034 -22.156 1.00 73.53 H new ATOM 703 N LEU A 43 21.601 -8.624 -22.986 1.00 23.41 N ATOM 704 CA LEU A 43 22.171 -7.952 -24.148 1.00 51.14 C ATOM 705 C LEU A 43 21.398 -8.305 -25.415 1.00 30.30 C ATOM 706 O LEU A 43 21.844 -8.021 -26.526 1.00 61.13 O ATOM 707 CB LEU A 43 23.643 -8.334 -24.312 1.00 41.44 C ATOM 708 CG LEU A 43 23.940 -9.829 -24.428 1.00 72.14 C ATOM 709 CD1 LEU A 43 25.125 -10.068 -25.351 1.00 73.22 C ATOM 710 CD2 LEU A 43 24.202 -10.429 -23.055 1.00 12.03 C ATOM 0 H LEU A 43 21.470 -9.629 -23.103 1.00 23.41 H new ATOM 0 HA LEU A 43 22.097 -6.876 -23.987 1.00 51.14 H new ATOM 0 HB2 LEU A 43 24.029 -7.837 -25.202 1.00 41.44 H new ATOM 0 HB3 LEU A 43 24.197 -7.939 -23.460 1.00 41.44 H new ATOM 0 HG LEU A 43 23.067 -10.321 -24.857 1.00 72.14 H new ATOM 0 HD11 LEU A 43 25.322 -11.138 -25.421 1.00 73.22 H new ATOM 0 HD12 LEU A 43 24.899 -9.675 -26.342 1.00 73.22 H new ATOM 0 HD13 LEU A 43 26.005 -9.563 -24.952 1.00 73.22 H new ATOM 0 HD21 LEU A 43 24.412 -11.494 -23.157 1.00 12.03 H new ATOM 0 HD22 LEU A 43 25.058 -9.933 -22.598 1.00 12.03 H new ATOM 0 HD23 LEU A 43 23.324 -10.291 -22.424 1.00 12.03 H new TER 722 LEU A 43