USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0.522 K(o=0.52,f=-0.0046) USER MOD Single : A 10 LYS NZ :NH3+ 156:sc= -1.85! (180deg=-3.63!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0624 USER MOD Single : A 18 TYR OH : rot -117:sc= 0.109 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 148:sc= -2.07 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.386 K(o=-0.39,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0618 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 -66:sc= 0.418 USER MOD Single : A 41 SER OG : rot -56:sc= 0.0703 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.968 -2.755 -6.045 1.00 41.11 N ATOM 2 CA MET A 1 -1.128 -1.907 -4.869 1.00 61.14 C ATOM 3 C MET A 1 0.229 -1.483 -4.316 1.00 70.40 C ATOM 4 O MET A 1 0.480 -0.298 -4.102 1.00 74.12 O ATOM 5 CB MET A 1 -1.925 -2.641 -3.790 1.00 34.13 C ATOM 6 CG MET A 1 -3.388 -2.846 -4.148 1.00 53.33 C ATOM 7 SD MET A 1 -3.859 -4.586 -4.179 1.00 50.04 S ATOM 8 CE MET A 1 -5.308 -4.526 -5.231 1.00 22.10 C ATOM 0 H1 MET A 1 -1.904 -3.031 -6.404 1.00 41.11 H new ATOM 0 H2 MET A 1 -0.455 -2.232 -6.783 1.00 41.11 H new ATOM 0 H3 MET A 1 -0.431 -3.607 -5.788 1.00 41.11 H new ATOM 0 HA MET A 1 -1.674 -1.012 -5.168 1.00 61.14 H new ATOM 0 HB2 MET A 1 -1.465 -3.612 -3.607 1.00 34.13 H new ATOM 0 HB3 MET A 1 -1.863 -2.079 -2.858 1.00 34.13 H new ATOM 0 HG2 MET A 1 -4.012 -2.318 -3.427 1.00 53.33 H new ATOM 0 HG3 MET A 1 -3.584 -2.403 -5.124 1.00 53.33 H new ATOM 0 HE1 MET A 1 -5.716 -5.530 -5.346 1.00 22.10 H new ATOM 0 HE2 MET A 1 -6.060 -3.879 -4.779 1.00 22.10 H new ATOM 0 HE3 MET A 1 -5.032 -4.132 -6.209 1.00 22.10 H new ATOM 18 N ASN A 2 1.101 -2.460 -4.086 1.00 74.11 N ATOM 19 CA ASN A 2 2.432 -2.188 -3.557 1.00 12.44 C ATOM 20 C ASN A 2 3.510 -2.632 -4.540 1.00 40.13 C ATOM 21 O ASN A 2 3.248 -3.412 -5.456 1.00 55.43 O ATOM 22 CB ASN A 2 2.625 -2.898 -2.215 1.00 63.14 C ATOM 23 CG ASN A 2 3.507 -2.110 -1.266 1.00 21.52 C ATOM 24 OD1 ASN A 2 4.686 -2.420 -1.095 1.00 63.11 O ATOM 25 ND2 ASN A 2 2.937 -1.086 -0.642 1.00 45.21 N ATOM 0 H ASN A 2 0.909 -3.447 -4.258 1.00 74.11 H new ATOM 0 HA ASN A 2 2.523 -1.112 -3.408 1.00 12.44 H new ATOM 0 HB2 ASN A 2 1.653 -3.063 -1.751 1.00 63.14 H new ATOM 0 HB3 ASN A 2 3.067 -3.880 -2.387 1.00 63.14 H new ATOM 0 HD21 ASN A 2 3.480 -0.520 0.010 1.00 45.21 H new ATOM 0 HD22 ASN A 2 1.956 -0.866 -0.815 1.00 45.21 H new ATOM 32 N LYS A 3 4.725 -2.131 -4.344 1.00 51.32 N ATOM 33 CA LYS A 3 5.845 -2.476 -5.212 1.00 32.24 C ATOM 34 C LYS A 3 6.290 -3.916 -4.978 1.00 73.41 C ATOM 35 O LYS A 3 6.693 -4.609 -5.911 1.00 62.44 O ATOM 36 CB LYS A 3 7.017 -1.523 -4.969 1.00 24.31 C ATOM 37 CG LYS A 3 7.667 -1.693 -3.607 1.00 1.14 C ATOM 38 CD LYS A 3 8.519 -0.489 -3.241 1.00 50.22 C ATOM 39 CE LYS A 3 8.509 -0.233 -1.742 1.00 22.42 C ATOM 40 NZ LYS A 3 9.487 0.820 -1.352 1.00 60.12 N ATOM 0 H LYS A 3 4.959 -1.484 -3.591 1.00 51.32 H new ATOM 0 HA LYS A 3 5.515 -2.380 -6.246 1.00 32.24 H new ATOM 0 HB2 LYS A 3 7.768 -1.680 -5.743 1.00 24.31 H new ATOM 0 HB3 LYS A 3 6.666 -0.496 -5.069 1.00 24.31 H new ATOM 0 HG2 LYS A 3 6.896 -1.838 -2.850 1.00 1.14 H new ATOM 0 HG3 LYS A 3 8.285 -2.591 -3.607 1.00 1.14 H new ATOM 0 HD2 LYS A 3 9.543 -0.652 -3.576 1.00 50.22 H new ATOM 0 HD3 LYS A 3 8.148 0.393 -3.764 1.00 50.22 H new ATOM 0 HE2 LYS A 3 7.508 0.068 -1.432 1.00 22.42 H new ATOM 0 HE3 LYS A 3 8.742 -1.158 -1.214 1.00 22.42 H new ATOM 0 HZ1 LYS A 3 9.449 0.965 -0.323 1.00 60.12 H new ATOM 0 HZ2 LYS A 3 10.445 0.522 -1.625 1.00 60.12 H new ATOM 0 HZ3 LYS A 3 9.250 1.710 -1.836 1.00 60.12 H new ATOM 54 N GLU A 4 6.212 -4.360 -3.727 1.00 53.22 N ATOM 55 CA GLU A 4 6.606 -5.718 -3.373 1.00 62.20 C ATOM 56 C GLU A 4 5.637 -6.738 -3.964 1.00 41.14 C ATOM 57 O GLU A 4 6.042 -7.815 -4.402 1.00 65.30 O ATOM 58 CB GLU A 4 6.664 -5.876 -1.852 1.00 44.02 C ATOM 59 CG GLU A 4 7.912 -5.276 -1.225 1.00 55.23 C ATOM 60 CD GLU A 4 8.037 -5.602 0.250 1.00 3.43 C ATOM 61 OE1 GLU A 4 7.721 -4.723 1.080 1.00 21.31 O ATOM 62 OE2 GLU A 4 8.452 -6.734 0.575 1.00 12.34 O ATOM 0 H GLU A 4 5.880 -3.799 -2.943 1.00 53.22 H new ATOM 0 HA GLU A 4 7.597 -5.901 -3.789 1.00 62.20 H new ATOM 0 HB2 GLU A 4 5.785 -5.405 -1.412 1.00 44.02 H new ATOM 0 HB3 GLU A 4 6.616 -6.936 -1.603 1.00 44.02 H new ATOM 0 HG2 GLU A 4 8.792 -5.646 -1.751 1.00 55.23 H new ATOM 0 HG3 GLU A 4 7.895 -4.194 -1.354 1.00 55.23 H new ATOM 69 N HIS A 5 4.354 -6.390 -3.973 1.00 61.25 N ATOM 70 CA HIS A 5 3.326 -7.275 -4.511 1.00 1.52 C ATOM 71 C HIS A 5 3.584 -7.575 -5.984 1.00 51.13 C ATOM 72 O HIS A 5 3.669 -8.736 -6.385 1.00 71.11 O ATOM 73 CB HIS A 5 1.943 -6.646 -4.341 1.00 11.31 C ATOM 74 CG HIS A 5 0.945 -7.558 -3.697 1.00 21.24 C ATOM 75 ND1 HIS A 5 0.234 -7.218 -2.565 1.00 44.52 N ATOM 76 CD2 HIS A 5 0.540 -8.805 -4.033 1.00 33.24 C ATOM 77 CE1 HIS A 5 -0.564 -8.216 -2.232 1.00 22.10 C ATOM 78 NE2 HIS A 5 -0.398 -9.192 -3.107 1.00 11.32 N ATOM 0 H HIS A 5 4.001 -5.503 -3.614 1.00 61.25 H new ATOM 0 HA HIS A 5 3.361 -8.213 -3.956 1.00 1.52 H new ATOM 0 HB2 HIS A 5 2.036 -5.741 -3.741 1.00 11.31 H new ATOM 0 HB3 HIS A 5 1.568 -6.343 -5.319 1.00 11.31 H new ATOM 0 HD2 HIS A 5 0.889 -9.387 -4.873 1.00 33.24 H new ATOM 0 HE1 HIS A 5 -1.238 -8.232 -1.388 1.00 22.10 H new ATOM 0 HE2 HIS A 5 -0.887 -10.087 -3.097 1.00 11.32 H new ATOM 86 N ILE A 6 3.706 -6.522 -6.785 1.00 44.31 N ATOM 87 CA ILE A 6 3.955 -6.674 -8.213 1.00 54.44 C ATOM 88 C ILE A 6 5.359 -7.209 -8.474 1.00 35.04 C ATOM 89 O ILE A 6 5.579 -7.974 -9.413 1.00 72.33 O ATOM 90 CB ILE A 6 3.780 -5.338 -8.960 1.00 43.12 C ATOM 91 CG1 ILE A 6 4.848 -4.336 -8.515 1.00 31.51 C ATOM 92 CG2 ILE A 6 2.387 -4.776 -8.722 1.00 13.11 C ATOM 93 CD1 ILE A 6 4.688 -2.967 -9.136 1.00 52.50 C ATOM 0 H ILE A 6 3.636 -5.555 -6.469 1.00 44.31 H new ATOM 0 HA ILE A 6 3.222 -7.389 -8.586 1.00 54.44 H new ATOM 0 HB ILE A 6 3.900 -5.518 -10.028 1.00 43.12 H new ATOM 0 HG12 ILE A 6 4.815 -4.240 -7.430 1.00 31.51 H new ATOM 0 HG13 ILE A 6 5.832 -4.729 -8.770 1.00 31.51 H new ATOM 0 HG21 ILE A 6 2.279 -3.832 -9.256 1.00 13.11 H new ATOM 0 HG22 ILE A 6 1.642 -5.485 -9.084 1.00 13.11 H new ATOM 0 HG23 ILE A 6 2.240 -4.608 -7.655 1.00 13.11 H new ATOM 0 HD11 ILE A 6 5.479 -2.309 -8.776 1.00 52.50 H new ATOM 0 HD12 ILE A 6 4.751 -3.050 -10.221 1.00 52.50 H new ATOM 0 HD13 ILE A 6 3.718 -2.553 -8.860 1.00 52.50 H new ATOM 105 N LEU A 7 6.305 -6.804 -7.634 1.00 42.55 N ATOM 106 CA LEU A 7 7.689 -7.244 -7.772 1.00 1.03 C ATOM 107 C LEU A 7 7.769 -8.764 -7.877 1.00 1.44 C ATOM 108 O LEU A 7 8.378 -9.301 -8.801 1.00 51.44 O ATOM 109 CB LEU A 7 8.520 -6.759 -6.582 1.00 53.03 C ATOM 110 CG LEU A 7 9.940 -7.317 -6.484 1.00 1.44 C ATOM 111 CD1 LEU A 7 10.834 -6.691 -7.543 1.00 0.22 C ATOM 112 CD2 LEU A 7 10.511 -7.079 -5.093 1.00 51.01 C ATOM 0 H LEU A 7 6.139 -6.172 -6.851 1.00 42.55 H new ATOM 0 HA LEU A 7 8.092 -6.813 -8.689 1.00 1.03 H new ATOM 0 HB2 LEU A 7 8.581 -5.672 -6.626 1.00 53.03 H new ATOM 0 HB3 LEU A 7 7.987 -7.012 -5.665 1.00 53.03 H new ATOM 0 HG LEU A 7 9.901 -8.392 -6.661 1.00 1.44 H new ATOM 0 HD11 LEU A 7 11.841 -7.100 -7.458 1.00 0.22 H new ATOM 0 HD12 LEU A 7 10.435 -6.912 -8.533 1.00 0.22 H new ATOM 0 HD13 LEU A 7 10.868 -5.611 -7.398 1.00 0.22 H new ATOM 0 HD21 LEU A 7 11.522 -7.482 -5.041 1.00 51.01 H new ATOM 0 HD22 LEU A 7 10.536 -6.009 -4.888 1.00 51.01 H new ATOM 0 HD23 LEU A 7 9.884 -7.575 -4.352 1.00 51.01 H new ATOM 124 N ALA A 8 7.148 -9.451 -6.923 1.00 45.23 N ATOM 125 CA ALA A 8 7.146 -10.908 -6.911 1.00 32.32 C ATOM 126 C ALA A 8 6.712 -11.468 -8.261 1.00 61.13 C ATOM 127 O ALA A 8 7.147 -12.547 -8.664 1.00 52.31 O ATOM 128 CB ALA A 8 6.236 -11.425 -5.806 1.00 52.03 C ATOM 0 H ALA A 8 6.640 -9.022 -6.149 1.00 45.23 H new ATOM 0 HA ALA A 8 8.164 -11.246 -6.717 1.00 32.32 H new ATOM 0 HB1 ALA A 8 6.244 -12.515 -5.808 1.00 52.03 H new ATOM 0 HB2 ALA A 8 6.592 -11.062 -4.842 1.00 52.03 H new ATOM 0 HB3 ALA A 8 5.220 -11.069 -5.975 1.00 52.03 H new ATOM 134 N GLN A 9 5.853 -10.728 -8.955 1.00 31.51 N ATOM 135 CA GLN A 9 5.360 -11.153 -10.260 1.00 32.12 C ATOM 136 C GLN A 9 6.498 -11.234 -11.272 1.00 30.33 C ATOM 137 O GLN A 9 6.684 -12.256 -11.933 1.00 20.35 O ATOM 138 CB GLN A 9 4.284 -10.188 -10.761 1.00 0.02 C ATOM 139 CG GLN A 9 3.248 -9.832 -9.707 1.00 53.01 C ATOM 140 CD GLN A 9 2.583 -11.055 -9.105 1.00 44.44 C ATOM 141 OE1 GLN A 9 2.012 -11.879 -9.819 1.00 73.31 O ATOM 142 NE2 GLN A 9 2.655 -11.178 -7.785 1.00 64.42 N ATOM 0 H GLN A 9 5.484 -9.832 -8.636 1.00 31.51 H new ATOM 0 HA GLN A 9 4.925 -12.146 -10.150 1.00 32.12 H new ATOM 0 HB2 GLN A 9 4.763 -9.274 -11.112 1.00 0.02 H new ATOM 0 HB3 GLN A 9 3.780 -10.633 -11.619 1.00 0.02 H new ATOM 0 HG2 GLN A 9 3.725 -9.255 -8.914 1.00 53.01 H new ATOM 0 HG3 GLN A 9 2.487 -9.192 -10.153 1.00 53.01 H new ATOM 0 HE21 GLN A 9 3.139 -10.470 -7.232 1.00 64.42 H new ATOM 0 HE22 GLN A 9 2.227 -11.980 -7.323 1.00 64.42 H new ATOM 151 N LYS A 10 7.257 -10.150 -11.389 1.00 25.34 N ATOM 152 CA LYS A 10 8.379 -10.098 -12.319 1.00 53.22 C ATOM 153 C LYS A 10 9.438 -11.133 -11.954 1.00 73.21 C ATOM 154 O LYS A 10 10.321 -11.439 -12.754 1.00 51.25 O ATOM 155 CB LYS A 10 8.999 -8.699 -12.325 1.00 13.35 C ATOM 156 CG LYS A 10 9.866 -8.413 -11.111 1.00 14.15 C ATOM 157 CD LYS A 10 11.289 -8.064 -11.512 1.00 1.15 C ATOM 158 CE LYS A 10 12.151 -9.310 -11.647 1.00 3.41 C ATOM 159 NZ LYS A 10 13.455 -9.161 -10.942 1.00 72.15 N ATOM 0 H LYS A 10 7.116 -9.295 -10.851 1.00 25.34 H new ATOM 0 HA LYS A 10 8.002 -10.326 -13.316 1.00 53.22 H new ATOM 0 HB2 LYS A 10 9.600 -8.581 -13.226 1.00 13.35 H new ATOM 0 HB3 LYS A 10 8.202 -7.957 -12.374 1.00 13.35 H new ATOM 0 HG2 LYS A 10 9.435 -7.590 -10.541 1.00 14.15 H new ATOM 0 HG3 LYS A 10 9.875 -9.284 -10.456 1.00 14.15 H new ATOM 0 HD2 LYS A 10 11.279 -7.523 -12.458 1.00 1.15 H new ATOM 0 HD3 LYS A 10 11.725 -7.397 -10.768 1.00 1.15 H new ATOM 0 HE2 LYS A 10 11.615 -10.168 -11.242 1.00 3.41 H new ATOM 0 HE3 LYS A 10 12.330 -9.515 -12.702 1.00 3.41 H new ATOM 0 HZ1 LYS A 10 13.829 -10.101 -10.701 1.00 72.15 H new ATOM 0 HZ2 LYS A 10 14.130 -8.668 -11.561 1.00 72.15 H new ATOM 0 HZ3 LYS A 10 13.318 -8.609 -10.071 1.00 72.15 H new ATOM 173 N GLU A 11 9.341 -11.670 -10.742 1.00 2.23 N ATOM 174 CA GLU A 11 10.291 -12.671 -10.273 1.00 24.45 C ATOM 175 C GLU A 11 9.750 -14.081 -10.493 1.00 53.23 C ATOM 176 O GLU A 11 10.349 -15.064 -10.057 1.00 51.21 O ATOM 177 CB GLU A 11 10.600 -12.458 -8.789 1.00 61.41 C ATOM 178 CG GLU A 11 12.086 -12.383 -8.481 1.00 41.23 C ATOM 179 CD GLU A 11 12.472 -13.199 -7.263 1.00 12.43 C ATOM 180 OE1 GLU A 11 12.184 -14.414 -7.248 1.00 12.23 O ATOM 181 OE2 GLU A 11 13.061 -12.623 -6.325 1.00 11.55 O ATOM 0 H GLU A 11 8.615 -11.429 -10.068 1.00 2.23 H new ATOM 0 HA GLU A 11 11.210 -12.559 -10.848 1.00 24.45 H new ATOM 0 HB2 GLU A 11 10.122 -11.537 -8.456 1.00 61.41 H new ATOM 0 HB3 GLU A 11 10.159 -13.272 -8.214 1.00 61.41 H new ATOM 0 HG2 GLU A 11 12.650 -12.737 -9.344 1.00 41.23 H new ATOM 0 HG3 GLU A 11 12.368 -11.342 -8.320 1.00 41.23 H new ATOM 188 N VAL A 12 8.611 -14.171 -11.174 1.00 22.05 N ATOM 189 CA VAL A 12 7.988 -15.459 -11.453 1.00 72.03 C ATOM 190 C VAL A 12 7.501 -15.532 -12.896 1.00 53.11 C ATOM 191 O VAL A 12 6.593 -16.299 -13.219 1.00 32.55 O ATOM 192 CB VAL A 12 6.801 -15.725 -10.508 1.00 61.33 C ATOM 193 CG1 VAL A 12 7.267 -15.753 -9.061 1.00 31.24 C ATOM 194 CG2 VAL A 12 5.716 -14.678 -10.708 1.00 2.32 C ATOM 0 H VAL A 12 8.102 -13.367 -11.542 1.00 22.05 H new ATOM 0 HA VAL A 12 8.750 -16.221 -11.290 1.00 72.03 H new ATOM 0 HB VAL A 12 6.380 -16.701 -10.748 1.00 61.33 H new ATOM 0 HG11 VAL A 12 6.415 -15.942 -8.408 1.00 31.24 H new ATOM 0 HG12 VAL A 12 8.006 -16.544 -8.932 1.00 31.24 H new ATOM 0 HG13 VAL A 12 7.715 -14.793 -8.804 1.00 31.24 H new ATOM 0 HG21 VAL A 12 4.885 -14.881 -10.032 1.00 2.32 H new ATOM 0 HG22 VAL A 12 6.122 -13.689 -10.497 1.00 2.32 H new ATOM 0 HG23 VAL A 12 5.362 -14.713 -11.738 1.00 2.32 H new ATOM 204 N LEU A 13 8.110 -14.729 -13.761 1.00 52.05 N ATOM 205 CA LEU A 13 7.739 -14.702 -15.172 1.00 71.21 C ATOM 206 C LEU A 13 8.977 -14.611 -16.059 1.00 14.21 C ATOM 207 O LEU A 13 10.033 -14.151 -15.624 1.00 41.34 O ATOM 208 CB LEU A 13 6.808 -13.521 -15.453 1.00 22.13 C ATOM 209 CG LEU A 13 7.231 -12.177 -14.858 1.00 62.25 C ATOM 210 CD1 LEU A 13 8.221 -11.476 -15.775 1.00 65.24 C ATOM 211 CD2 LEU A 13 6.015 -11.297 -14.611 1.00 51.23 C ATOM 0 H LEU A 13 8.863 -14.088 -13.511 1.00 52.05 H new ATOM 0 HA LEU A 13 7.217 -15.631 -15.403 1.00 71.21 H new ATOM 0 HB2 LEU A 13 6.717 -13.405 -16.533 1.00 22.13 H new ATOM 0 HB3 LEU A 13 5.816 -13.768 -15.074 1.00 22.13 H new ATOM 0 HG LEU A 13 7.721 -12.362 -13.902 1.00 62.25 H new ATOM 0 HD11 LEU A 13 8.511 -10.521 -15.336 1.00 65.24 H new ATOM 0 HD12 LEU A 13 9.105 -12.101 -15.901 1.00 65.24 H new ATOM 0 HD13 LEU A 13 7.757 -11.303 -16.746 1.00 65.24 H new ATOM 0 HD21 LEU A 13 6.335 -10.345 -14.188 1.00 51.23 H new ATOM 0 HD22 LEU A 13 5.497 -11.119 -15.553 1.00 51.23 H new ATOM 0 HD23 LEU A 13 5.341 -11.795 -13.915 1.00 51.23 H new ATOM 223 N THR A 14 8.839 -15.050 -17.306 1.00 73.31 N ATOM 224 CA THR A 14 9.944 -15.017 -18.255 1.00 25.42 C ATOM 225 C THR A 14 10.597 -13.640 -18.291 1.00 22.33 C ATOM 226 O THR A 14 10.024 -12.644 -17.850 1.00 5.50 O ATOM 227 CB THR A 14 9.478 -15.389 -19.675 1.00 14.11 C ATOM 228 OG1 THR A 14 8.058 -15.230 -19.781 1.00 65.03 O ATOM 229 CG2 THR A 14 9.859 -16.822 -20.012 1.00 63.33 C ATOM 0 H THR A 14 7.972 -15.433 -17.682 1.00 73.31 H new ATOM 0 HA THR A 14 10.673 -15.753 -17.916 1.00 25.42 H new ATOM 0 HB THR A 14 9.972 -14.723 -20.382 1.00 14.11 H new ATOM 0 HG1 THR A 14 7.769 -15.467 -20.687 1.00 65.03 H new ATOM 0 HG21 THR A 14 9.519 -17.061 -21.020 1.00 63.33 H new ATOM 0 HG22 THR A 14 10.942 -16.933 -19.958 1.00 63.33 H new ATOM 0 HG23 THR A 14 9.389 -17.500 -19.300 1.00 63.33 H new ATOM 237 N PRO A 15 11.825 -13.580 -18.828 1.00 74.24 N ATOM 238 CA PRO A 15 12.581 -12.329 -18.936 1.00 24.32 C ATOM 239 C PRO A 15 11.979 -11.374 -19.960 1.00 42.40 C ATOM 240 O PRO A 15 12.136 -10.157 -19.854 1.00 50.25 O ATOM 241 CB PRO A 15 13.969 -12.792 -19.387 1.00 51.12 C ATOM 242 CG PRO A 15 13.729 -14.088 -20.082 1.00 52.41 C ATOM 243 CD PRO A 15 12.568 -14.729 -19.373 1.00 52.45 C ATOM 0 HA PRO A 15 12.585 -11.773 -17.998 1.00 24.32 H new ATOM 0 HB2 PRO A 15 14.431 -12.065 -20.054 1.00 51.12 H new ATOM 0 HB3 PRO A 15 14.640 -12.917 -18.537 1.00 51.12 H new ATOM 0 HG2 PRO A 15 13.503 -13.929 -21.136 1.00 52.41 H new ATOM 0 HG3 PRO A 15 14.613 -14.724 -20.038 1.00 52.41 H new ATOM 0 HD2 PRO A 15 11.955 -15.317 -20.056 1.00 52.45 H new ATOM 0 HD3 PRO A 15 12.901 -15.403 -18.584 1.00 52.45 H new ATOM 251 N ILE A 16 11.290 -11.932 -20.950 1.00 1.44 N ATOM 252 CA ILE A 16 10.663 -11.128 -21.992 1.00 4.25 C ATOM 253 C ILE A 16 9.443 -10.387 -21.455 1.00 71.42 C ATOM 254 O ILE A 16 9.165 -9.257 -21.856 1.00 24.45 O ATOM 255 CB ILE A 16 10.238 -11.994 -23.192 1.00 32.24 C ATOM 256 CG1 ILE A 16 11.424 -12.221 -24.131 1.00 22.43 C ATOM 257 CG2 ILE A 16 9.084 -11.338 -23.936 1.00 23.43 C ATOM 258 CD1 ILE A 16 11.908 -10.959 -24.810 1.00 32.14 C ATOM 0 H ILE A 16 11.152 -12.937 -21.052 1.00 1.44 H new ATOM 0 HA ILE A 16 11.407 -10.404 -22.323 1.00 4.25 H new ATOM 0 HB ILE A 16 9.902 -12.963 -22.821 1.00 32.24 H new ATOM 0 HG12 ILE A 16 12.247 -12.658 -23.565 1.00 22.43 H new ATOM 0 HG13 ILE A 16 11.140 -12.948 -24.892 1.00 22.43 H new ATOM 0 HG21 ILE A 16 8.795 -11.962 -24.782 1.00 23.43 H new ATOM 0 HG22 ILE A 16 8.235 -11.224 -23.262 1.00 23.43 H new ATOM 0 HG23 ILE A 16 9.395 -10.358 -24.298 1.00 23.43 H new ATOM 0 HD11 ILE A 16 12.750 -11.196 -25.460 1.00 32.14 H new ATOM 0 HD12 ILE A 16 11.100 -10.532 -25.404 1.00 32.14 H new ATOM 0 HD13 ILE A 16 12.223 -10.238 -24.056 1.00 32.14 H new ATOM 270 N GLU A 17 8.719 -11.032 -20.546 1.00 33.13 N ATOM 271 CA GLU A 17 7.528 -10.433 -19.954 1.00 22.53 C ATOM 272 C GLU A 17 7.907 -9.385 -18.912 1.00 42.30 C ATOM 273 O GLU A 17 7.292 -8.321 -18.834 1.00 31.13 O ATOM 274 CB GLU A 17 6.653 -11.512 -19.312 1.00 71.23 C ATOM 275 CG GLU A 17 5.889 -12.354 -20.320 1.00 34.51 C ATOM 276 CD GLU A 17 4.902 -13.299 -19.662 1.00 14.25 C ATOM 277 OE1 GLU A 17 4.184 -14.011 -20.395 1.00 31.35 O ATOM 278 OE2 GLU A 17 4.847 -13.325 -18.414 1.00 75.54 O ATOM 0 H GLU A 17 8.936 -11.968 -20.204 1.00 33.13 H new ATOM 0 HA GLU A 17 6.965 -9.944 -20.749 1.00 22.53 H new ATOM 0 HB2 GLU A 17 7.282 -12.166 -18.707 1.00 71.23 H new ATOM 0 HB3 GLU A 17 5.943 -11.037 -18.635 1.00 71.23 H new ATOM 0 HG2 GLU A 17 5.355 -11.697 -21.006 1.00 34.51 H new ATOM 0 HG3 GLU A 17 6.596 -12.931 -20.916 1.00 34.51 H new ATOM 285 N TYR A 18 8.923 -9.693 -18.114 1.00 3.21 N ATOM 286 CA TYR A 18 9.383 -8.779 -17.075 1.00 21.23 C ATOM 287 C TYR A 18 9.708 -7.408 -17.659 1.00 54.14 C ATOM 288 O TYR A 18 9.517 -6.382 -17.007 1.00 21.55 O ATOM 289 CB TYR A 18 10.616 -9.351 -16.372 1.00 73.23 C ATOM 290 CG TYR A 18 11.655 -8.308 -16.027 1.00 75.14 C ATOM 291 CD1 TYR A 18 11.410 -7.353 -15.048 1.00 31.20 C ATOM 292 CD2 TYR A 18 12.880 -8.277 -16.681 1.00 40.31 C ATOM 293 CE1 TYR A 18 12.356 -6.398 -14.730 1.00 13.22 C ATOM 294 CE2 TYR A 18 13.832 -7.326 -16.368 1.00 62.04 C ATOM 295 CZ TYR A 18 13.565 -6.389 -15.392 1.00 44.34 C ATOM 296 OH TYR A 18 14.511 -5.439 -15.079 1.00 73.10 O ATOM 0 H TYR A 18 9.444 -10.568 -18.167 1.00 3.21 H new ATOM 0 HA TYR A 18 8.579 -8.663 -16.348 1.00 21.23 H new ATOM 0 HB2 TYR A 18 10.302 -9.855 -15.458 1.00 73.23 H new ATOM 0 HB3 TYR A 18 11.071 -10.107 -17.012 1.00 73.23 H new ATOM 0 HD1 TYR A 18 10.464 -7.357 -14.527 1.00 31.20 H new ATOM 0 HD2 TYR A 18 13.092 -9.008 -17.447 1.00 40.31 H new ATOM 0 HE1 TYR A 18 12.149 -5.662 -13.967 1.00 13.22 H new ATOM 0 HE2 TYR A 18 14.780 -7.316 -16.885 1.00 62.04 H new ATOM 0 HH TYR A 18 14.676 -4.871 -15.861 1.00 73.10 H new ATOM 306 N GLU A 19 10.198 -7.400 -18.895 1.00 4.32 N ATOM 307 CA GLU A 19 10.550 -6.155 -19.568 1.00 52.12 C ATOM 308 C GLU A 19 9.353 -5.210 -19.624 1.00 0.24 C ATOM 309 O GLU A 19 9.504 -3.992 -19.522 1.00 3.14 O ATOM 310 CB GLU A 19 11.054 -6.440 -20.984 1.00 64.13 C ATOM 311 CG GLU A 19 12.530 -6.799 -21.044 1.00 35.51 C ATOM 312 CD GLU A 19 13.068 -6.820 -22.461 1.00 61.23 C ATOM 313 OE1 GLU A 19 13.556 -5.768 -22.925 1.00 72.13 O ATOM 314 OE2 GLU A 19 13.002 -7.887 -23.106 1.00 71.32 O ATOM 0 H GLU A 19 10.360 -8.240 -19.450 1.00 4.32 H new ATOM 0 HA GLU A 19 11.344 -5.675 -18.997 1.00 52.12 H new ATOM 0 HB2 GLU A 19 10.472 -7.257 -21.410 1.00 64.13 H new ATOM 0 HB3 GLU A 19 10.876 -5.564 -21.607 1.00 64.13 H new ATOM 0 HG2 GLU A 19 13.099 -6.081 -20.454 1.00 35.51 H new ATOM 0 HG3 GLU A 19 12.681 -7.777 -20.587 1.00 35.51 H new ATOM 321 N HIS A 20 8.163 -5.780 -19.787 1.00 3.25 N ATOM 322 CA HIS A 20 6.940 -4.989 -19.856 1.00 13.23 C ATOM 323 C HIS A 20 6.362 -4.759 -18.463 1.00 32.05 C ATOM 324 O HIS A 20 5.642 -3.788 -18.231 1.00 15.31 O ATOM 325 CB HIS A 20 5.906 -5.686 -20.741 1.00 20.13 C ATOM 326 CG HIS A 20 5.931 -5.227 -22.166 1.00 73.11 C ATOM 327 ND1 HIS A 20 5.211 -4.142 -22.620 1.00 3.32 N ATOM 328 CD2 HIS A 20 6.595 -5.712 -23.241 1.00 23.01 C ATOM 329 CE1 HIS A 20 5.431 -3.980 -23.912 1.00 72.04 C ATOM 330 NE2 HIS A 20 6.268 -4.920 -24.314 1.00 14.13 N ATOM 0 H HIS A 20 8.020 -6.786 -19.874 1.00 3.25 H new ATOM 0 HA HIS A 20 7.187 -4.021 -20.292 1.00 13.23 H new ATOM 0 HB2 HIS A 20 6.080 -6.762 -20.711 1.00 20.13 H new ATOM 0 HB3 HIS A 20 4.912 -5.513 -20.329 1.00 20.13 H new ATOM 0 HD2 HIS A 20 7.259 -6.564 -23.253 1.00 23.01 H new ATOM 0 HE1 HIS A 20 5.000 -3.210 -24.534 1.00 72.04 H new ATOM 0 HE2 HIS A 20 6.615 -5.038 -25.266 1.00 14.13 H new ATOM 338 N TYR A 21 6.682 -5.659 -17.539 1.00 55.31 N ATOM 339 CA TYR A 21 6.192 -5.556 -16.170 1.00 14.33 C ATOM 340 C TYR A 21 6.473 -4.172 -15.593 1.00 1.30 C ATOM 341 O TYR A 21 5.716 -3.666 -14.764 1.00 41.55 O ATOM 342 CB TYR A 21 6.840 -6.628 -15.292 1.00 13.31 C ATOM 343 CG TYR A 21 7.086 -6.178 -13.870 1.00 2.05 C ATOM 344 CD1 TYR A 21 6.136 -6.391 -12.878 1.00 72.04 C ATOM 345 CD2 TYR A 21 8.269 -5.539 -13.517 1.00 35.42 C ATOM 346 CE1 TYR A 21 6.356 -5.981 -11.578 1.00 22.34 C ATOM 347 CE2 TYR A 21 8.498 -5.128 -12.218 1.00 41.43 C ATOM 348 CZ TYR A 21 7.539 -5.351 -11.252 1.00 50.44 C ATOM 349 OH TYR A 21 7.763 -4.941 -9.958 1.00 42.41 O ATOM 0 H TYR A 21 7.279 -6.468 -17.714 1.00 55.31 H new ATOM 0 HA TYR A 21 5.113 -5.711 -16.185 1.00 14.33 H new ATOM 0 HB2 TYR A 21 6.201 -7.511 -15.279 1.00 13.31 H new ATOM 0 HB3 TYR A 21 7.788 -6.927 -15.739 1.00 13.31 H new ATOM 0 HD1 TYR A 21 5.209 -6.886 -13.128 1.00 72.04 H new ATOM 0 HD2 TYR A 21 9.022 -5.361 -14.271 1.00 35.42 H new ATOM 0 HE1 TYR A 21 5.606 -6.153 -10.820 1.00 22.34 H new ATOM 0 HE2 TYR A 21 9.423 -4.635 -11.960 1.00 41.43 H new ATOM 0 HH TYR A 21 8.721 -4.998 -9.758 1.00 42.41 H new ATOM 359 N VAL A 22 7.568 -3.564 -16.038 1.00 43.22 N ATOM 360 CA VAL A 22 7.951 -2.237 -15.569 1.00 72.40 C ATOM 361 C VAL A 22 7.368 -1.149 -16.464 1.00 5.13 C ATOM 362 O VAL A 22 7.226 0.001 -16.049 1.00 12.44 O ATOM 363 CB VAL A 22 9.482 -2.080 -15.518 1.00 61.11 C ATOM 364 CG1 VAL A 22 9.861 -0.654 -15.147 1.00 75.32 C ATOM 365 CG2 VAL A 22 10.087 -3.073 -14.537 1.00 70.35 C ATOM 0 H VAL A 22 8.206 -3.969 -16.723 1.00 43.22 H new ATOM 0 HA VAL A 22 7.549 -2.129 -14.562 1.00 72.40 H new ATOM 0 HB VAL A 22 9.884 -2.291 -16.509 1.00 61.11 H new ATOM 0 HG11 VAL A 22 10.947 -0.562 -15.116 1.00 75.32 H new ATOM 0 HG12 VAL A 22 9.460 0.034 -15.891 1.00 75.32 H new ATOM 0 HG13 VAL A 22 9.448 -0.411 -14.168 1.00 75.32 H new ATOM 0 HG21 VAL A 22 11.170 -2.948 -14.514 1.00 70.35 H new ATOM 0 HG22 VAL A 22 9.680 -2.895 -13.542 1.00 70.35 H new ATOM 0 HG23 VAL A 22 9.846 -4.088 -14.852 1.00 70.35 H new ATOM 375 N LYS A 23 7.033 -1.520 -17.695 1.00 13.53 N ATOM 376 CA LYS A 23 6.463 -0.576 -18.650 1.00 25.22 C ATOM 377 C LYS A 23 5.138 -0.019 -18.140 1.00 41.02 C ATOM 378 O LYS A 23 4.952 1.196 -18.065 1.00 51.00 O ATOM 379 CB LYS A 23 6.256 -1.254 -20.006 1.00 20.41 C ATOM 380 CG LYS A 23 7.329 -0.915 -21.026 1.00 53.32 C ATOM 381 CD LYS A 23 8.692 -1.428 -20.594 1.00 71.21 C ATOM 382 CE LYS A 23 9.805 -0.485 -21.024 1.00 12.42 C ATOM 383 NZ LYS A 23 10.067 -0.567 -22.487 1.00 44.23 N ATOM 0 H LYS A 23 7.146 -2.468 -18.055 1.00 13.53 H new ATOM 0 HA LYS A 23 7.163 0.251 -18.767 1.00 25.22 H new ATOM 0 HB2 LYS A 23 6.231 -2.334 -19.863 1.00 20.41 H new ATOM 0 HB3 LYS A 23 5.284 -0.963 -20.404 1.00 20.41 H new ATOM 0 HG2 LYS A 23 7.065 -1.349 -21.991 1.00 53.32 H new ATOM 0 HG3 LYS A 23 7.373 0.165 -21.164 1.00 53.32 H new ATOM 0 HD2 LYS A 23 8.711 -1.545 -19.510 1.00 71.21 H new ATOM 0 HD3 LYS A 23 8.863 -2.415 -21.024 1.00 71.21 H new ATOM 0 HE2 LYS A 23 9.537 0.538 -20.760 1.00 12.42 H new ATOM 0 HE3 LYS A 23 10.717 -0.726 -20.478 1.00 12.42 H new ATOM 0 HZ1 LYS A 23 10.832 0.091 -22.740 1.00 44.23 H new ATOM 0 HZ2 LYS A 23 10.348 -1.537 -22.736 1.00 44.23 H new ATOM 0 HZ3 LYS A 23 9.204 -0.312 -23.009 1.00 44.23 H new ATOM 397 N HIS A 24 4.220 -0.914 -17.790 1.00 24.53 N ATOM 398 CA HIS A 24 2.913 -0.511 -17.285 1.00 34.51 C ATOM 399 C HIS A 24 3.052 0.295 -15.997 1.00 43.13 C ATOM 400 O HIS A 24 2.302 1.243 -15.761 1.00 74.25 O ATOM 401 CB HIS A 24 2.037 -1.740 -17.038 1.00 71.32 C ATOM 402 CG HIS A 24 1.071 -1.570 -15.906 1.00 40.02 C ATOM 403 ND1 HIS A 24 0.169 -0.530 -15.837 1.00 12.52 N ATOM 404 CD2 HIS A 24 0.868 -2.316 -14.795 1.00 64.44 C ATOM 405 CE1 HIS A 24 -0.546 -0.642 -14.731 1.00 62.45 C ATOM 406 NE2 HIS A 24 -0.141 -1.719 -14.082 1.00 13.11 N ATOM 0 H HIS A 24 4.357 -1.923 -17.847 1.00 24.53 H new ATOM 0 HA HIS A 24 2.439 0.119 -18.038 1.00 34.51 H new ATOM 0 HB2 HIS A 24 1.481 -1.969 -17.948 1.00 71.32 H new ATOM 0 HB3 HIS A 24 2.678 -2.597 -16.832 1.00 71.32 H new ATOM 0 HD2 HIS A 24 1.401 -3.214 -14.521 1.00 64.44 H new ATOM 0 HE1 HIS A 24 -1.328 0.032 -14.412 1.00 62.45 H new ATOM 0 HE2 HIS A 24 -0.517 -2.053 -13.195 1.00 13.11 H new ATOM 414 N LEU A 25 4.017 -0.087 -15.167 1.00 75.13 N ATOM 415 CA LEU A 25 4.254 0.600 -13.903 1.00 4.13 C ATOM 416 C LEU A 25 4.395 2.104 -14.118 1.00 20.40 C ATOM 417 O LEU A 25 3.794 2.903 -13.400 1.00 2.11 O ATOM 418 CB LEU A 25 5.513 0.050 -13.229 1.00 71.14 C ATOM 419 CG LEU A 25 5.287 -0.992 -12.133 1.00 52.03 C ATOM 420 CD1 LEU A 25 4.163 -1.940 -12.522 1.00 32.04 C ATOM 421 CD2 LEU A 25 6.569 -1.765 -11.860 1.00 34.22 C ATOM 0 H LEU A 25 4.647 -0.868 -15.347 1.00 75.13 H new ATOM 0 HA LEU A 25 3.395 0.423 -13.256 1.00 4.13 H new ATOM 0 HB2 LEU A 25 6.148 -0.391 -13.997 1.00 71.14 H new ATOM 0 HB3 LEU A 25 6.066 0.886 -12.800 1.00 71.14 H new ATOM 0 HG LEU A 25 4.997 -0.474 -11.219 1.00 52.03 H new ATOM 0 HD11 LEU A 25 4.016 -2.675 -11.730 1.00 32.04 H new ATOM 0 HD12 LEU A 25 3.243 -1.374 -12.667 1.00 32.04 H new ATOM 0 HD13 LEU A 25 4.423 -2.452 -13.448 1.00 32.04 H new ATOM 0 HD21 LEU A 25 6.390 -2.502 -11.077 1.00 34.22 H new ATOM 0 HD22 LEU A 25 6.889 -2.272 -12.770 1.00 34.22 H new ATOM 0 HD23 LEU A 25 7.348 -1.075 -11.537 1.00 34.22 H new ATOM 433 N PHE A 26 5.191 2.482 -15.113 1.00 20.33 N ATOM 434 CA PHE A 26 5.410 3.890 -15.424 1.00 33.51 C ATOM 435 C PHE A 26 4.089 4.653 -15.447 1.00 73.01 C ATOM 436 O PHE A 26 4.032 5.828 -15.084 1.00 41.14 O ATOM 437 CB PHE A 26 6.118 4.032 -16.773 1.00 34.51 C ATOM 438 CG PHE A 26 7.497 3.438 -16.791 1.00 43.13 C ATOM 439 CD1 PHE A 26 7.841 2.478 -17.730 1.00 14.42 C ATOM 440 CD2 PHE A 26 8.451 3.840 -15.870 1.00 33.34 C ATOM 441 CE1 PHE A 26 9.109 1.931 -17.750 1.00 24.52 C ATOM 442 CE2 PHE A 26 9.721 3.296 -15.885 1.00 22.31 C ATOM 443 CZ PHE A 26 10.051 2.339 -16.825 1.00 54.13 C ATOM 0 H PHE A 26 5.695 1.833 -15.718 1.00 20.33 H new ATOM 0 HA PHE A 26 6.041 4.315 -14.644 1.00 33.51 H new ATOM 0 HB2 PHE A 26 5.514 3.552 -17.543 1.00 34.51 H new ATOM 0 HB3 PHE A 26 6.183 5.089 -17.031 1.00 34.51 H new ATOM 0 HD1 PHE A 26 7.109 2.154 -18.455 1.00 14.42 H new ATOM 0 HD2 PHE A 26 8.199 4.587 -15.132 1.00 33.34 H new ATOM 0 HE1 PHE A 26 9.364 1.185 -18.488 1.00 24.52 H new ATOM 0 HE2 PHE A 26 10.455 3.619 -15.162 1.00 22.31 H new ATOM 0 HZ PHE A 26 11.042 1.911 -16.837 1.00 54.13 H new ATOM 453 N ASP A 27 3.029 3.977 -15.877 1.00 22.33 N ATOM 454 CA ASP A 27 1.708 4.590 -15.947 1.00 71.25 C ATOM 455 C ASP A 27 1.368 5.301 -14.641 1.00 62.03 C ATOM 456 O ASP A 27 0.802 6.394 -14.648 1.00 15.22 O ATOM 457 CB ASP A 27 0.647 3.532 -16.258 1.00 4.34 C ATOM 458 CG ASP A 27 -0.734 4.132 -16.432 1.00 33.54 C ATOM 459 OD1 ASP A 27 -1.021 4.655 -17.529 1.00 64.21 O ATOM 460 OD2 ASP A 27 -1.530 4.077 -15.471 1.00 23.43 O ATOM 0 H ASP A 27 3.059 3.004 -16.182 1.00 22.33 H new ATOM 0 HA ASP A 27 1.720 5.328 -16.749 1.00 71.25 H new ATOM 0 HB2 ASP A 27 0.925 2.998 -17.167 1.00 4.34 H new ATOM 0 HB3 ASP A 27 0.622 2.798 -15.452 1.00 4.34 H new ATOM 465 N ILE A 28 1.717 4.673 -13.524 1.00 22.14 N ATOM 466 CA ILE A 28 1.449 5.246 -12.210 1.00 61.14 C ATOM 467 C ILE A 28 2.731 5.754 -11.560 1.00 65.31 C ATOM 468 O ILE A 28 2.706 6.686 -10.758 1.00 1.11 O ATOM 469 CB ILE A 28 0.783 4.220 -11.274 1.00 42.40 C ATOM 470 CG1 ILE A 28 1.810 3.192 -10.796 1.00 30.14 C ATOM 471 CG2 ILE A 28 -0.375 3.532 -11.981 1.00 22.33 C ATOM 472 CD1 ILE A 28 1.210 2.083 -9.960 1.00 21.20 C ATOM 0 H ILE A 28 2.186 3.767 -13.502 1.00 22.14 H new ATOM 0 HA ILE A 28 0.767 6.082 -12.363 1.00 61.14 H new ATOM 0 HB ILE A 28 0.390 4.745 -10.403 1.00 42.40 H new ATOM 0 HG12 ILE A 28 2.306 2.755 -11.663 1.00 30.14 H new ATOM 0 HG13 ILE A 28 2.578 3.701 -10.213 1.00 30.14 H new ATOM 0 HG21 ILE A 28 -0.836 2.810 -11.307 1.00 22.33 H new ATOM 0 HG22 ILE A 28 -1.115 4.276 -12.276 1.00 22.33 H new ATOM 0 HG23 ILE A 28 -0.005 3.016 -12.867 1.00 22.33 H new ATOM 0 HD11 ILE A 28 1.995 1.391 -9.656 1.00 21.20 H new ATOM 0 HD12 ILE A 28 0.739 2.509 -9.074 1.00 21.20 H new ATOM 0 HD13 ILE A 28 0.463 1.549 -10.547 1.00 21.20 H new ATOM 484 N GLY A 29 3.854 5.134 -11.914 1.00 14.15 N ATOM 485 CA GLY A 29 5.131 5.538 -11.356 1.00 42.03 C ATOM 486 C GLY A 29 5.541 4.688 -10.170 1.00 41.10 C ATOM 487 O GLY A 29 6.282 5.143 -9.300 1.00 4.23 O ATOM 0 H GLY A 29 3.901 4.360 -12.577 1.00 14.15 H new ATOM 0 HA2 GLY A 29 5.898 5.473 -12.128 1.00 42.03 H new ATOM 0 HA3 GLY A 29 5.076 6.582 -11.049 1.00 42.03 H new ATOM 491 N GLU A 30 5.056 3.451 -10.135 1.00 22.24 N ATOM 492 CA GLU A 30 5.375 2.537 -9.044 1.00 64.01 C ATOM 493 C GLU A 30 6.884 2.349 -8.916 1.00 3.04 C ATOM 494 O GLU A 30 7.487 2.746 -7.918 1.00 30.32 O ATOM 495 CB GLU A 30 4.699 1.183 -9.269 1.00 41.02 C ATOM 496 CG GLU A 30 3.882 0.706 -8.081 1.00 31.45 C ATOM 497 CD GLU A 30 4.732 0.459 -6.849 1.00 62.25 C ATOM 498 OE1 GLU A 30 4.158 0.141 -5.787 1.00 1.13 O ATOM 499 OE2 GLU A 30 5.971 0.583 -6.948 1.00 54.33 O ATOM 0 H GLU A 30 4.441 3.059 -10.848 1.00 22.24 H new ATOM 0 HA GLU A 30 5.000 2.973 -8.118 1.00 64.01 H new ATOM 0 HB2 GLU A 30 4.050 1.251 -10.142 1.00 41.02 H new ATOM 0 HB3 GLU A 30 5.462 0.439 -9.497 1.00 41.02 H new ATOM 0 HG2 GLU A 30 3.119 1.449 -7.848 1.00 31.45 H new ATOM 0 HG3 GLU A 30 3.361 -0.213 -8.349 1.00 31.45 H new ATOM 506 N ILE A 31 7.487 1.741 -9.932 1.00 4.23 N ATOM 507 CA ILE A 31 8.925 1.501 -9.933 1.00 40.00 C ATOM 508 C ILE A 31 9.626 2.365 -10.976 1.00 72.11 C ATOM 509 O ILE A 31 9.083 2.623 -12.051 1.00 45.12 O ATOM 510 CB ILE A 31 9.248 0.021 -10.208 1.00 22.51 C ATOM 511 CG1 ILE A 31 8.627 -0.869 -9.128 1.00 44.45 C ATOM 512 CG2 ILE A 31 10.754 -0.190 -10.274 1.00 14.43 C ATOM 513 CD1 ILE A 31 8.891 -2.344 -9.336 1.00 14.34 C ATOM 0 H ILE A 31 7.003 1.406 -10.765 1.00 4.23 H new ATOM 0 HA ILE A 31 9.290 1.766 -8.941 1.00 40.00 H new ATOM 0 HB ILE A 31 8.819 -0.256 -11.171 1.00 22.51 H new ATOM 0 HG12 ILE A 31 9.018 -0.572 -8.155 1.00 44.45 H new ATOM 0 HG13 ILE A 31 7.550 -0.701 -9.104 1.00 44.45 H new ATOM 0 HG21 ILE A 31 10.966 -1.241 -10.469 1.00 14.43 H new ATOM 0 HG22 ILE A 31 11.172 0.419 -11.075 1.00 14.43 H new ATOM 0 HG23 ILE A 31 11.204 0.101 -9.325 1.00 14.43 H new ATOM 0 HD11 ILE A 31 8.422 -2.914 -8.534 1.00 14.34 H new ATOM 0 HD12 ILE A 31 8.476 -2.656 -10.294 1.00 14.34 H new ATOM 0 HD13 ILE A 31 9.966 -2.526 -9.330 1.00 14.34 H new ATOM 525 N THR A 32 10.837 2.809 -10.653 1.00 35.34 N ATOM 526 CA THR A 32 11.613 3.643 -11.561 1.00 72.11 C ATOM 527 C THR A 32 12.321 2.798 -12.614 1.00 54.01 C ATOM 528 O THR A 32 12.739 1.672 -12.343 1.00 43.35 O ATOM 529 CB THR A 32 12.660 4.478 -10.801 1.00 0.24 C ATOM 530 OG1 THR A 32 13.125 3.756 -9.655 1.00 61.42 O ATOM 531 CG2 THR A 32 12.074 5.812 -10.362 1.00 32.53 C ATOM 0 H THR A 32 11.301 2.604 -9.768 1.00 35.34 H new ATOM 0 HA THR A 32 10.909 4.316 -12.051 1.00 72.11 H new ATOM 0 HB THR A 32 13.496 4.670 -11.473 1.00 0.24 H new ATOM 0 HG1 THR A 32 13.792 4.293 -9.178 1.00 61.42 H new ATOM 0 HG21 THR A 32 12.832 6.384 -9.827 1.00 32.53 H new ATOM 0 HG22 THR A 32 11.748 6.372 -11.238 1.00 32.53 H new ATOM 0 HG23 THR A 32 11.222 5.637 -9.706 1.00 32.53 H new ATOM 539 N LYS A 33 12.452 3.348 -13.817 1.00 22.24 N ATOM 540 CA LYS A 33 13.112 2.646 -14.911 1.00 74.03 C ATOM 541 C LYS A 33 14.463 2.094 -14.468 1.00 73.13 C ATOM 542 O LYS A 33 14.901 1.047 -14.944 1.00 20.04 O ATOM 543 CB LYS A 33 13.299 3.584 -16.106 1.00 71.42 C ATOM 544 CG LYS A 33 13.802 4.964 -15.723 1.00 3.42 C ATOM 545 CD LYS A 33 15.113 5.293 -16.418 1.00 54.25 C ATOM 546 CE LYS A 33 16.308 4.976 -15.534 1.00 4.14 C ATOM 547 NZ LYS A 33 17.351 6.037 -15.609 1.00 33.05 N ATOM 0 H LYS A 33 12.110 4.278 -14.059 1.00 22.24 H new ATOM 0 HA LYS A 33 12.478 1.810 -15.208 1.00 74.03 H new ATOM 0 HB2 LYS A 33 14.002 3.132 -16.806 1.00 71.42 H new ATOM 0 HB3 LYS A 33 12.348 3.685 -16.630 1.00 71.42 H new ATOM 0 HG2 LYS A 33 13.053 5.711 -15.985 1.00 3.42 H new ATOM 0 HG3 LYS A 33 13.939 5.015 -14.643 1.00 3.42 H new ATOM 0 HD2 LYS A 33 15.186 4.727 -17.346 1.00 54.25 H new ATOM 0 HD3 LYS A 33 15.128 6.349 -16.687 1.00 54.25 H new ATOM 0 HE2 LYS A 33 15.977 4.865 -14.502 1.00 4.14 H new ATOM 0 HE3 LYS A 33 16.739 4.021 -15.835 1.00 4.14 H new ATOM 0 HZ1 LYS A 33 18.149 5.784 -14.992 1.00 33.05 H new ATOM 0 HZ2 LYS A 33 17.686 6.126 -16.590 1.00 33.05 H new ATOM 0 HZ3 LYS A 33 16.947 6.943 -15.298 1.00 33.05 H new ATOM 561 N GLU A 34 15.116 2.804 -13.554 1.00 45.45 N ATOM 562 CA GLU A 34 16.417 2.384 -13.048 1.00 24.43 C ATOM 563 C GLU A 34 16.398 0.909 -12.656 1.00 34.20 C ATOM 564 O GLU A 34 17.370 0.184 -12.872 1.00 51.12 O ATOM 565 CB GLU A 34 16.821 3.237 -11.844 1.00 11.05 C ATOM 566 CG GLU A 34 17.047 4.701 -12.183 1.00 70.32 C ATOM 567 CD GLU A 34 17.994 5.384 -11.216 1.00 41.44 C ATOM 568 OE1 GLU A 34 19.205 5.083 -11.260 1.00 23.40 O ATOM 569 OE2 GLU A 34 17.525 6.220 -10.416 1.00 52.44 O ATOM 0 H GLU A 34 14.766 3.672 -13.149 1.00 45.45 H new ATOM 0 HA GLU A 34 17.149 2.522 -13.844 1.00 24.43 H new ATOM 0 HB2 GLU A 34 16.045 3.165 -11.082 1.00 11.05 H new ATOM 0 HB3 GLU A 34 17.733 2.828 -11.410 1.00 11.05 H new ATOM 0 HG2 GLU A 34 17.448 4.778 -13.194 1.00 70.32 H new ATOM 0 HG3 GLU A 34 16.090 5.223 -12.179 1.00 70.32 H new ATOM 576 N LEU A 35 15.284 0.471 -12.078 1.00 43.42 N ATOM 577 CA LEU A 35 15.137 -0.917 -11.655 1.00 55.11 C ATOM 578 C LEU A 35 14.989 -1.841 -12.860 1.00 14.42 C ATOM 579 O LEU A 35 15.542 -2.940 -12.884 1.00 21.25 O ATOM 580 CB LEU A 35 13.924 -1.064 -10.734 1.00 2.42 C ATOM 581 CG LEU A 35 14.200 -1.656 -9.351 1.00 53.32 C ATOM 582 CD1 LEU A 35 15.142 -0.758 -8.564 1.00 14.01 C ATOM 583 CD2 LEU A 35 12.898 -1.863 -8.591 1.00 31.21 C ATOM 0 H LEU A 35 14.470 1.057 -11.892 1.00 43.42 H new ATOM 0 HA LEU A 35 16.037 -1.202 -11.110 1.00 55.11 H new ATOM 0 HB2 LEU A 35 13.471 -0.081 -10.603 1.00 2.42 H new ATOM 0 HB3 LEU A 35 13.186 -1.691 -11.235 1.00 2.42 H new ATOM 0 HG LEU A 35 14.680 -2.626 -9.481 1.00 53.32 H new ATOM 0 HD11 LEU A 35 15.327 -1.195 -7.583 1.00 14.01 H new ATOM 0 HD12 LEU A 35 16.085 -0.661 -9.101 1.00 14.01 H new ATOM 0 HD13 LEU A 35 14.690 0.226 -8.443 1.00 14.01 H new ATOM 0 HD21 LEU A 35 13.113 -2.285 -7.609 1.00 31.21 H new ATOM 0 HD22 LEU A 35 12.390 -0.906 -8.471 1.00 31.21 H new ATOM 0 HD23 LEU A 35 12.257 -2.547 -9.147 1.00 31.21 H new ATOM 595 N TYR A 36 14.241 -1.386 -13.859 1.00 14.11 N ATOM 596 CA TYR A 36 14.020 -2.171 -15.067 1.00 72.43 C ATOM 597 C TYR A 36 15.337 -2.447 -15.786 1.00 20.41 C ATOM 598 O TYR A 36 15.492 -3.474 -16.449 1.00 0.44 O ATOM 599 CB TYR A 36 13.057 -1.442 -16.006 1.00 31.31 C ATOM 600 CG TYR A 36 13.318 -1.713 -17.470 1.00 40.44 C ATOM 601 CD1 TYR A 36 12.853 -2.874 -18.076 1.00 44.32 C ATOM 602 CD2 TYR A 36 14.030 -0.808 -18.248 1.00 51.22 C ATOM 603 CE1 TYR A 36 13.090 -3.125 -19.414 1.00 21.32 C ATOM 604 CE2 TYR A 36 14.270 -1.051 -19.587 1.00 11.53 C ATOM 605 CZ TYR A 36 13.798 -2.211 -20.165 1.00 3.41 C ATOM 606 OH TYR A 36 14.037 -2.457 -21.498 1.00 15.33 O ATOM 0 H TYR A 36 13.778 -0.477 -13.856 1.00 14.11 H new ATOM 0 HA TYR A 36 13.580 -3.124 -14.774 1.00 72.43 H new ATOM 0 HB2 TYR A 36 12.036 -1.738 -15.767 1.00 31.31 H new ATOM 0 HB3 TYR A 36 13.129 -0.369 -15.825 1.00 31.31 H new ATOM 0 HD1 TYR A 36 12.297 -3.592 -17.491 1.00 44.32 H new ATOM 0 HD2 TYR A 36 14.402 0.101 -17.798 1.00 51.22 H new ATOM 0 HE1 TYR A 36 12.722 -4.033 -19.869 1.00 21.32 H new ATOM 0 HE2 TYR A 36 14.824 -0.337 -20.178 1.00 11.53 H new ATOM 0 HH TYR A 36 14.548 -1.714 -21.881 1.00 15.33 H new ATOM 616 N ILE A 37 16.283 -1.524 -15.649 1.00 32.22 N ATOM 617 CA ILE A 37 17.587 -1.668 -16.283 1.00 4.12 C ATOM 618 C ILE A 37 18.491 -2.596 -15.477 1.00 52.44 C ATOM 619 O ILE A 37 18.993 -3.592 -15.996 1.00 34.43 O ATOM 620 CB ILE A 37 18.286 -0.305 -16.448 1.00 22.41 C ATOM 621 CG1 ILE A 37 17.475 0.599 -17.378 1.00 62.35 C ATOM 622 CG2 ILE A 37 19.698 -0.495 -16.983 1.00 34.51 C ATOM 623 CD1 ILE A 37 17.377 0.076 -18.794 1.00 75.44 C ATOM 0 H ILE A 37 16.171 -0.669 -15.105 1.00 32.22 H new ATOM 0 HA ILE A 37 17.413 -2.100 -17.269 1.00 4.12 H new ATOM 0 HB ILE A 37 18.350 0.175 -15.471 1.00 22.41 H new ATOM 0 HG12 ILE A 37 16.470 0.716 -16.972 1.00 62.35 H new ATOM 0 HG13 ILE A 37 17.929 1.590 -17.396 1.00 62.35 H new ATOM 0 HG21 ILE A 37 20.179 0.477 -17.094 1.00 34.51 H new ATOM 0 HG22 ILE A 37 20.272 -1.106 -16.286 1.00 34.51 H new ATOM 0 HG23 ILE A 37 19.656 -0.992 -17.952 1.00 34.51 H new ATOM 0 HD11 ILE A 37 16.788 0.767 -19.397 1.00 75.44 H new ATOM 0 HD12 ILE A 37 18.377 -0.015 -19.218 1.00 75.44 H new ATOM 0 HD13 ILE A 37 16.895 -0.902 -18.788 1.00 75.44 H new ATOM 635 N GLU A 38 18.692 -2.261 -14.207 1.00 14.23 N ATOM 636 CA GLU A 38 19.534 -3.065 -13.329 1.00 61.24 C ATOM 637 C GLU A 38 19.108 -4.530 -13.359 1.00 72.11 C ATOM 638 O GLU A 38 19.898 -5.412 -13.698 1.00 42.24 O ATOM 639 CB GLU A 38 19.471 -2.533 -11.896 1.00 73.12 C ATOM 640 CG GLU A 38 20.836 -2.336 -11.259 1.00 41.13 C ATOM 641 CD GLU A 38 20.789 -1.425 -10.048 1.00 53.10 C ATOM 642 OE1 GLU A 38 20.404 -1.904 -8.961 1.00 31.23 O ATOM 643 OE2 GLU A 38 21.136 -0.234 -10.187 1.00 13.50 O ATOM 0 H GLU A 38 18.284 -1.439 -13.763 1.00 14.23 H new ATOM 0 HA GLU A 38 20.560 -2.995 -13.689 1.00 61.24 H new ATOM 0 HB2 GLU A 38 18.938 -1.582 -11.894 1.00 73.12 H new ATOM 0 HB3 GLU A 38 18.891 -3.225 -11.286 1.00 73.12 H new ATOM 0 HG2 GLU A 38 21.238 -3.305 -10.964 1.00 41.13 H new ATOM 0 HG3 GLU A 38 21.520 -1.918 -11.997 1.00 41.13 H new ATOM 650 N LEU A 39 17.854 -4.782 -13.001 1.00 33.41 N ATOM 651 CA LEU A 39 17.321 -6.140 -12.985 1.00 71.45 C ATOM 652 C LEU A 39 17.495 -6.809 -14.345 1.00 73.04 C ATOM 653 O LEU A 39 17.748 -8.011 -14.430 1.00 14.24 O ATOM 654 CB LEU A 39 15.841 -6.124 -12.598 1.00 22.33 C ATOM 655 CG LEU A 39 15.539 -6.187 -11.100 1.00 62.01 C ATOM 656 CD1 LEU A 39 16.270 -5.077 -10.361 1.00 41.22 C ATOM 657 CD2 LEU A 39 14.040 -6.097 -10.854 1.00 41.21 C ATOM 0 H LEU A 39 17.187 -4.064 -12.718 1.00 33.41 H new ATOM 0 HA LEU A 39 17.878 -6.714 -12.244 1.00 71.45 H new ATOM 0 HB2 LEU A 39 15.390 -5.217 -13.002 1.00 22.33 H new ATOM 0 HB3 LEU A 39 15.350 -6.967 -13.083 1.00 22.33 H new ATOM 0 HG LEU A 39 15.893 -7.144 -10.717 1.00 62.01 H new ATOM 0 HD11 LEU A 39 16.043 -5.138 -9.297 1.00 41.22 H new ATOM 0 HD12 LEU A 39 17.344 -5.187 -10.510 1.00 41.22 H new ATOM 0 HD13 LEU A 39 15.947 -4.110 -10.746 1.00 41.22 H new ATOM 0 HD21 LEU A 39 13.844 -6.143 -9.783 1.00 41.21 H new ATOM 0 HD22 LEU A 39 13.662 -5.155 -11.252 1.00 41.21 H new ATOM 0 HD23 LEU A 39 13.539 -6.928 -11.351 1.00 41.21 H new ATOM 669 N SER A 40 17.359 -6.022 -15.408 1.00 4.22 N ATOM 670 CA SER A 40 17.500 -6.538 -16.764 1.00 51.24 C ATOM 671 C SER A 40 18.926 -7.016 -17.019 1.00 2.13 C ATOM 672 O SER A 40 19.790 -6.239 -17.427 1.00 34.22 O ATOM 673 CB SER A 40 17.121 -5.462 -17.784 1.00 2.42 C ATOM 674 OG SER A 40 17.773 -5.681 -19.023 1.00 3.23 O ATOM 0 H SER A 40 17.151 -5.025 -15.356 1.00 4.22 H new ATOM 0 HA SER A 40 16.826 -7.387 -16.874 1.00 51.24 H new ATOM 0 HB2 SER A 40 16.041 -5.462 -17.933 1.00 2.42 H new ATOM 0 HB3 SER A 40 17.390 -4.479 -17.397 1.00 2.42 H new ATOM 0 HG SER A 40 18.740 -5.570 -18.908 1.00 3.23 H new ATOM 680 N SER A 41 19.165 -8.300 -16.774 1.00 65.33 N ATOM 681 CA SER A 41 20.487 -8.883 -16.973 1.00 5.14 C ATOM 682 C SER A 41 20.433 -10.020 -17.988 1.00 43.15 C ATOM 683 O SER A 41 21.116 -11.034 -17.839 1.00 52.51 O ATOM 684 CB SER A 41 21.046 -9.397 -15.644 1.00 41.23 C ATOM 685 OG SER A 41 22.451 -9.567 -15.714 1.00 21.42 O ATOM 0 H SER A 41 18.461 -8.957 -16.437 1.00 65.33 H new ATOM 0 HA SER A 41 21.145 -8.105 -17.360 1.00 5.14 H new ATOM 0 HB2 SER A 41 20.801 -8.695 -14.847 1.00 41.23 H new ATOM 0 HB3 SER A 41 20.574 -10.346 -15.390 1.00 41.23 H new ATOM 0 HG SER A 41 22.672 -10.162 -16.461 1.00 21.42 H new ATOM 691 N ASP A 42 19.617 -9.843 -19.021 1.00 72.33 N ATOM 692 CA ASP A 42 19.473 -10.853 -20.064 1.00 11.03 C ATOM 693 C ASP A 42 19.886 -10.295 -21.422 1.00 11.41 C ATOM 694 O ASP A 42 20.845 -10.767 -22.033 1.00 43.45 O ATOM 695 CB ASP A 42 18.029 -11.354 -20.122 1.00 61.31 C ATOM 696 CG ASP A 42 17.923 -12.844 -19.862 1.00 74.14 C ATOM 697 OD1 ASP A 42 17.364 -13.558 -20.721 1.00 74.05 O ATOM 698 OD2 ASP A 42 18.399 -13.296 -18.801 1.00 31.45 O ATOM 0 H ASP A 42 19.045 -9.010 -19.159 1.00 72.33 H new ATOM 0 HA ASP A 42 20.130 -11.688 -19.820 1.00 11.03 H new ATOM 0 HB2 ASP A 42 17.431 -10.816 -19.386 1.00 61.31 H new ATOM 0 HB3 ASP A 42 17.608 -11.128 -21.102 1.00 61.31 H new ATOM 703 N LEU A 43 19.155 -9.288 -21.889 1.00 24.12 N ATOM 704 CA LEU A 43 19.445 -8.665 -23.176 1.00 31.41 C ATOM 705 C LEU A 43 19.441 -7.145 -23.058 1.00 42.41 C ATOM 706 O LEU A 43 19.832 -6.590 -22.031 1.00 22.51 O ATOM 707 CB LEU A 43 18.421 -9.110 -24.222 1.00 14.34 C ATOM 708 CG LEU A 43 18.893 -10.172 -25.215 1.00 42.52 C ATOM 709 CD1 LEU A 43 17.727 -11.035 -25.669 1.00 35.11 C ATOM 710 CD2 LEU A 43 19.572 -9.519 -26.410 1.00 44.24 C ATOM 0 H LEU A 43 18.358 -8.886 -21.396 1.00 24.12 H new ATOM 0 HA LEU A 43 20.439 -8.984 -23.491 1.00 31.41 H new ATOM 0 HB2 LEU A 43 17.543 -9.493 -23.702 1.00 14.34 H new ATOM 0 HB3 LEU A 43 18.101 -8.233 -24.784 1.00 14.34 H new ATOM 0 HG LEU A 43 19.619 -10.813 -24.714 1.00 42.52 H new ATOM 0 HD11 LEU A 43 18.083 -11.785 -26.375 1.00 35.11 H new ATOM 0 HD12 LEU A 43 17.284 -11.531 -24.806 1.00 35.11 H new ATOM 0 HD13 LEU A 43 16.977 -10.409 -26.152 1.00 35.11 H new ATOM 0 HD21 LEU A 43 19.902 -10.289 -27.107 1.00 44.24 H new ATOM 0 HD22 LEU A 43 18.868 -8.855 -26.910 1.00 44.24 H new ATOM 0 HD23 LEU A 43 20.434 -8.945 -26.070 1.00 44.24 H new TER 722 LEU A 43