USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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+ -148:sc= -0.636 (180deg=-0.813) USER MOD Single : A 2 THR OG1 : rot -149:sc= -1.14 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 17 GLN : amide:sc= -0.042 K(o=-0.042,f=-0.95) USER MOD Single : A 18 HIS : no HD1:sc= -0.0268 X(o=-0.027,f=-0.16) USER MOD Single : A 20 SER OG : rot 110:sc= -2.44! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -22:sc= 0.325 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.0078) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.514 -6.349 -1.993 1.00 52.31 N ATOM 2 CA MET A 1 2.365 -5.474 -1.788 1.00 3.30 C ATOM 3 C MET A 1 2.752 -4.012 -1.993 1.00 73.44 C ATOM 4 O MET A 1 2.060 -3.268 -2.689 1.00 13.12 O ATOM 5 CB MET A 1 1.793 -5.669 -0.383 1.00 34.21 C ATOM 6 CG MET A 1 0.567 -4.815 -0.102 1.00 73.41 C ATOM 7 SD MET A 1 -0.839 -5.255 -1.142 1.00 70.11 S ATOM 8 CE MET A 1 -2.139 -5.386 0.083 1.00 22.43 C ATOM 0 H1 MET A 1 3.193 -7.258 -2.382 1.00 52.31 H new ATOM 0 H2 MET A 1 4.176 -5.902 -2.659 1.00 52.31 H new ATOM 0 H3 MET A 1 3.993 -6.511 -1.084 1.00 52.31 H new ATOM 0 HA MET A 1 1.604 -5.737 -2.522 1.00 3.30 H new ATOM 0 HB2 MET A 1 1.533 -6.719 -0.248 1.00 34.21 H new ATOM 0 HB3 MET A 1 2.565 -5.435 0.350 1.00 34.21 H new ATOM 0 HG2 MET A 1 0.287 -4.922 0.946 1.00 73.41 H new ATOM 0 HG3 MET A 1 0.816 -3.766 -0.259 1.00 73.41 H new ATOM 0 HE1 MET A 1 -3.075 -5.653 -0.407 1.00 22.43 H new ATOM 0 HE2 MET A 1 -1.878 -6.155 0.810 1.00 22.43 H new ATOM 0 HE3 MET A 1 -2.257 -4.430 0.592 1.00 22.43 H new ATOM 18 N THR A 2 3.861 -3.607 -1.384 1.00 4.21 N ATOM 19 CA THR A 2 4.339 -2.235 -1.499 1.00 14.42 C ATOM 20 C THR A 2 5.685 -2.179 -2.212 1.00 53.51 C ATOM 21 O THR A 2 6.459 -1.241 -2.024 1.00 63.50 O ATOM 22 CB THR A 2 4.475 -1.570 -0.116 1.00 41.41 C ATOM 23 OG1 THR A 2 5.070 -2.484 0.811 1.00 60.50 O ATOM 24 CG2 THR A 2 3.118 -1.122 0.405 1.00 31.04 C ATOM 0 H THR A 2 4.446 -4.210 -0.805 1.00 4.21 H new ATOM 0 HA THR A 2 3.598 -1.691 -2.085 1.00 14.42 H new ATOM 0 HB THR A 2 5.114 -0.693 -0.221 1.00 41.41 H new ATOM 0 HG1 THR A 2 4.730 -2.304 1.712 1.00 60.50 H new ATOM 0 HG21 THR A 2 3.240 -0.656 1.383 1.00 31.04 H new ATOM 0 HG22 THR A 2 2.681 -0.403 -0.288 1.00 31.04 H new ATOM 0 HG23 THR A 2 2.459 -1.986 0.495 1.00 31.04 H new ATOM 32 N GLY A 3 5.957 -3.189 -3.033 1.00 0.41 N ATOM 33 CA GLY A 3 7.211 -3.234 -3.763 1.00 34.13 C ATOM 34 C GLY A 3 8.415 -3.065 -2.858 1.00 12.33 C ATOM 35 O GLY A 3 9.461 -2.578 -3.289 1.00 21.05 O ATOM 0 H GLY A 3 5.332 -3.976 -3.206 1.00 0.41 H new ATOM 0 HA2 GLY A 3 7.287 -4.185 -4.290 1.00 34.13 H new ATOM 0 HA3 GLY A 3 7.216 -2.449 -4.519 1.00 34.13 H new ATOM 39 N LEU A 4 8.268 -3.465 -1.600 1.00 22.24 N ATOM 40 CA LEU A 4 9.352 -3.354 -0.630 1.00 4.10 C ATOM 41 C LEU A 4 10.134 -4.660 -0.535 1.00 65.13 C ATOM 42 O LEU A 4 11.349 -4.655 -0.339 1.00 44.24 O ATOM 43 CB LEU A 4 8.797 -2.978 0.745 1.00 50.02 C ATOM 44 CG LEU A 4 8.403 -1.512 0.932 1.00 73.45 C ATOM 45 CD1 LEU A 4 7.615 -1.331 2.220 1.00 63.50 C ATOM 46 CD2 LEU A 4 9.638 -0.623 0.930 1.00 72.42 C ATOM 0 H LEU A 4 7.409 -3.869 -1.228 1.00 22.24 H new ATOM 0 HA LEU A 4 10.029 -2.570 -0.968 1.00 4.10 H new ATOM 0 HB2 LEU A 4 7.922 -3.597 0.943 1.00 50.02 H new ATOM 0 HB3 LEU A 4 9.543 -3.232 1.498 1.00 50.02 H new ATOM 0 HG LEU A 4 7.767 -1.217 0.097 1.00 73.45 H new ATOM 0 HD11 LEU A 4 7.343 -0.282 2.336 1.00 63.50 H new ATOM 0 HD12 LEU A 4 6.710 -1.938 2.181 1.00 63.50 H new ATOM 0 HD13 LEU A 4 8.226 -1.644 3.067 1.00 63.50 H new ATOM 0 HD21 LEU A 4 9.338 0.416 1.064 1.00 72.42 H new ATOM 0 HD22 LEU A 4 10.300 -0.918 1.744 1.00 72.42 H new ATOM 0 HD23 LEU A 4 10.162 -0.730 -0.020 1.00 72.42 H new ATOM 58 N ALA A 5 9.429 -5.778 -0.678 1.00 4.42 N ATOM 59 CA ALA A 5 10.058 -7.091 -0.613 1.00 21.04 C ATOM 60 C ALA A 5 9.717 -7.925 -1.843 1.00 51.41 C ATOM 61 O ALA A 5 10.557 -8.663 -2.356 1.00 4.41 O ATOM 62 CB ALA A 5 9.632 -7.818 0.654 1.00 11.24 C ATOM 0 H ALA A 5 8.422 -5.800 -0.840 1.00 4.42 H new ATOM 0 HA ALA A 5 11.138 -6.948 -0.591 1.00 21.04 H new ATOM 0 HB1 ALA A 5 10.109 -8.797 0.690 1.00 11.24 H new ATOM 0 HB2 ALA A 5 9.932 -7.236 1.526 1.00 11.24 H new ATOM 0 HB3 ALA A 5 8.549 -7.942 0.656 1.00 11.24 H new ATOM 68 N GLU A 6 8.479 -7.802 -2.311 1.00 15.23 N ATOM 69 CA GLU A 6 8.027 -8.546 -3.481 1.00 22.15 C ATOM 70 C GLU A 6 8.985 -8.352 -4.652 1.00 44.31 C ATOM 71 O GLU A 6 9.314 -9.301 -5.363 1.00 1.01 O ATOM 72 CB GLU A 6 6.618 -8.104 -3.881 1.00 61.42 C ATOM 73 CG GLU A 6 5.517 -8.801 -3.100 1.00 74.12 C ATOM 74 CD GLU A 6 5.833 -8.916 -1.622 1.00 14.44 C ATOM 75 OE1 GLU A 6 5.281 -8.118 -0.834 1.00 71.43 O ATOM 76 OE2 GLU A 6 6.631 -9.801 -1.252 1.00 23.32 O ATOM 0 H GLU A 6 7.771 -7.194 -1.898 1.00 15.23 H new ATOM 0 HA GLU A 6 8.008 -9.605 -3.222 1.00 22.15 H new ATOM 0 HB2 GLU A 6 6.529 -7.027 -3.736 1.00 61.42 H new ATOM 0 HB3 GLU A 6 6.474 -8.295 -4.944 1.00 61.42 H new ATOM 0 HG2 GLU A 6 4.584 -8.252 -3.226 1.00 74.12 H new ATOM 0 HG3 GLU A 6 5.359 -9.798 -3.513 1.00 74.12 H new ATOM 83 N ALA A 7 9.429 -7.114 -4.847 1.00 22.22 N ATOM 84 CA ALA A 7 10.350 -6.795 -5.930 1.00 43.43 C ATOM 85 C ALA A 7 11.668 -7.544 -5.769 1.00 64.44 C ATOM 86 O ALA A 7 12.185 -8.123 -6.726 1.00 34.31 O ATOM 87 CB ALA A 7 10.598 -5.294 -5.987 1.00 72.54 C ATOM 0 H ALA A 7 9.165 -6.316 -4.269 1.00 22.22 H new ATOM 0 HA ALA A 7 9.893 -7.113 -6.867 1.00 43.43 H new ATOM 0 HB1 ALA A 7 11.288 -5.070 -6.801 1.00 72.54 H new ATOM 0 HB2 ALA A 7 9.655 -4.776 -6.158 1.00 72.54 H new ATOM 0 HB3 ALA A 7 11.029 -4.960 -5.043 1.00 72.54 H new ATOM 93 N ILE A 8 12.208 -7.529 -4.555 1.00 60.23 N ATOM 94 CA ILE A 8 13.466 -8.208 -4.270 1.00 71.24 C ATOM 95 C ILE A 8 13.315 -9.720 -4.398 1.00 24.44 C ATOM 96 O ILE A 8 14.228 -10.409 -4.852 1.00 62.14 O ATOM 97 CB ILE A 8 13.980 -7.872 -2.858 1.00 51.11 C ATOM 98 CG1 ILE A 8 14.023 -6.356 -2.655 1.00 15.02 C ATOM 99 CG2 ILE A 8 15.357 -8.480 -2.637 1.00 34.43 C ATOM 100 CD1 ILE A 8 14.873 -5.633 -3.676 1.00 31.12 C ATOM 0 H ILE A 8 11.794 -7.054 -3.753 1.00 60.23 H new ATOM 0 HA ILE A 8 14.190 -7.854 -5.004 1.00 71.24 H new ATOM 0 HB ILE A 8 13.294 -8.299 -2.126 1.00 51.11 H new ATOM 0 HG12 ILE A 8 13.007 -5.963 -2.696 1.00 15.02 H new ATOM 0 HG13 ILE A 8 14.407 -6.142 -1.658 1.00 15.02 H new ATOM 0 HG21 ILE A 8 15.707 -8.234 -1.634 1.00 34.43 H new ATOM 0 HG22 ILE A 8 15.298 -9.563 -2.745 1.00 34.43 H new ATOM 0 HG23 ILE A 8 16.054 -8.079 -3.373 1.00 34.43 H new ATOM 0 HD11 ILE A 8 14.857 -4.563 -3.470 1.00 31.12 H new ATOM 0 HD12 ILE A 8 15.898 -5.998 -3.620 1.00 31.12 H new ATOM 0 HD13 ILE A 8 14.477 -5.816 -4.675 1.00 31.12 H new ATOM 112 N ALA A 9 12.156 -10.230 -3.994 1.00 62.13 N ATOM 113 CA ALA A 9 11.884 -11.660 -4.067 1.00 21.33 C ATOM 114 C ALA A 9 11.468 -12.069 -5.475 1.00 75.25 C ATOM 115 O ALA A 9 11.197 -13.240 -5.738 1.00 25.45 O ATOM 116 CB ALA A 9 10.807 -12.044 -3.063 1.00 74.03 C ATOM 0 H ALA A 9 11.391 -9.674 -3.613 1.00 62.13 H new ATOM 0 HA ALA A 9 12.802 -12.192 -3.820 1.00 21.33 H new ATOM 0 HB1 ALA A 9 10.614 -13.115 -3.128 1.00 74.03 H new ATOM 0 HB2 ALA A 9 11.143 -11.797 -2.056 1.00 74.03 H new ATOM 0 HB3 ALA A 9 9.891 -11.496 -3.284 1.00 74.03 H new ATOM 122 N ASN A 10 11.417 -11.095 -6.379 1.00 20.53 N ATOM 123 CA ASN A 10 11.032 -11.355 -7.761 1.00 53.32 C ATOM 124 C ASN A 10 12.228 -11.834 -8.578 1.00 55.05 C ATOM 125 O ASN A 10 12.070 -12.359 -9.682 1.00 4.44 O ATOM 126 CB ASN A 10 10.441 -10.093 -8.393 1.00 51.40 C ATOM 127 CG ASN A 10 9.495 -10.407 -9.536 1.00 13.32 C ATOM 128 OD1 ASN A 10 8.319 -10.701 -9.320 1.00 12.51 O ATOM 129 ND2 ASN A 10 10.005 -10.346 -10.760 1.00 63.21 N ATOM 0 H ASN A 10 11.637 -10.119 -6.179 1.00 20.53 H new ATOM 0 HA ASN A 10 10.277 -12.141 -7.760 1.00 53.32 H new ATOM 0 HB2 ASN A 10 9.909 -9.523 -7.631 1.00 51.40 H new ATOM 0 HB3 ASN A 10 11.250 -9.460 -8.758 1.00 51.40 H new ATOM 0 HD21 ASN A 10 9.416 -10.547 -11.568 1.00 63.21 H new ATOM 0 HD22 ASN A 10 10.986 -10.098 -10.892 1.00 63.21 H new ATOM 136 N THR A 11 13.424 -11.651 -8.029 1.00 44.24 N ATOM 137 CA THR A 11 14.647 -12.063 -8.707 1.00 22.54 C ATOM 138 C THR A 11 15.336 -13.197 -7.955 1.00 71.14 C ATOM 139 O THR A 11 16.078 -13.984 -8.543 1.00 44.21 O ATOM 140 CB THR A 11 15.632 -10.888 -8.854 1.00 73.12 C ATOM 141 OG1 THR A 11 16.722 -11.266 -9.702 1.00 51.34 O ATOM 142 CG2 THR A 11 16.165 -10.455 -7.497 1.00 20.22 C ATOM 0 H THR A 11 13.572 -11.220 -7.116 1.00 44.24 H new ATOM 0 HA THR A 11 14.357 -12.410 -9.699 1.00 22.54 H new ATOM 0 HB THR A 11 15.098 -10.049 -9.301 1.00 73.12 H new ATOM 0 HG1 THR A 11 17.343 -10.513 -9.792 1.00 51.34 H new ATOM 0 HG21 THR A 11 16.858 -9.624 -7.627 1.00 20.22 H new ATOM 0 HG22 THR A 11 15.336 -10.140 -6.864 1.00 20.22 H new ATOM 0 HG23 THR A 11 16.684 -11.290 -7.026 1.00 20.22 H new ATOM 150 N VAL A 12 15.085 -13.276 -6.652 1.00 73.04 N ATOM 151 CA VAL A 12 15.679 -14.315 -5.821 1.00 25.43 C ATOM 152 C VAL A 12 15.334 -15.704 -6.346 1.00 63.31 C ATOM 153 O VAL A 12 16.044 -16.673 -6.078 1.00 32.40 O ATOM 154 CB VAL A 12 15.211 -14.201 -4.358 1.00 54.41 C ATOM 155 CG1 VAL A 12 15.514 -12.816 -3.807 1.00 0.20 C ATOM 156 CG2 VAL A 12 13.726 -14.513 -4.249 1.00 32.30 C ATOM 0 H VAL A 12 14.474 -12.632 -6.149 1.00 73.04 H new ATOM 0 HA VAL A 12 16.759 -14.172 -5.861 1.00 25.43 H new ATOM 0 HB VAL A 12 15.758 -14.931 -3.761 1.00 54.41 H new ATOM 0 HG11 VAL A 12 15.176 -12.754 -2.772 1.00 0.20 H new ATOM 0 HG12 VAL A 12 16.588 -12.634 -3.850 1.00 0.20 H new ATOM 0 HG13 VAL A 12 14.995 -12.066 -4.403 1.00 0.20 H new ATOM 0 HG21 VAL A 12 13.412 -14.428 -3.209 1.00 32.30 H new ATOM 0 HG22 VAL A 12 13.160 -13.808 -4.858 1.00 32.30 H new ATOM 0 HG23 VAL A 12 13.540 -15.527 -4.602 1.00 32.30 H new ATOM 166 N GLN A 13 14.240 -15.792 -7.096 1.00 65.30 N ATOM 167 CA GLN A 13 13.801 -17.063 -7.659 1.00 62.51 C ATOM 168 C GLN A 13 14.918 -17.715 -8.468 1.00 33.40 C ATOM 169 O GLN A 13 15.120 -18.927 -8.401 1.00 34.51 O ATOM 170 CB GLN A 13 12.570 -16.856 -8.543 1.00 12.25 C ATOM 171 CG GLN A 13 11.293 -16.605 -7.757 1.00 34.51 C ATOM 172 CD GLN A 13 10.193 -17.590 -8.102 1.00 53.11 C ATOM 173 OE1 GLN A 13 9.672 -17.590 -9.218 1.00 33.22 O ATOM 174 NE2 GLN A 13 9.833 -18.436 -7.144 1.00 61.21 N ATOM 0 H GLN A 13 13.642 -14.999 -7.328 1.00 65.30 H new ATOM 0 HA GLN A 13 13.540 -17.726 -6.834 1.00 62.51 H new ATOM 0 HB2 GLN A 13 12.749 -16.012 -9.209 1.00 12.25 H new ATOM 0 HB3 GLN A 13 12.433 -17.735 -9.172 1.00 12.25 H new ATOM 0 HG2 GLN A 13 11.509 -16.666 -6.690 1.00 34.51 H new ATOM 0 HG3 GLN A 13 10.943 -15.592 -7.954 1.00 34.51 H new ATOM 0 HE21 GLN A 13 10.292 -18.401 -6.234 1.00 61.21 H new ATOM 0 HE22 GLN A 13 9.098 -19.121 -7.318 1.00 61.21 H new ATOM 183 N ALA A 14 15.640 -16.903 -9.232 1.00 50.24 N ATOM 184 CA ALA A 14 16.737 -17.400 -10.053 1.00 21.41 C ATOM 185 C ALA A 14 18.086 -16.978 -9.481 1.00 30.25 C ATOM 186 O ALA A 14 19.061 -17.726 -9.547 1.00 72.35 O ATOM 187 CB ALA A 14 16.591 -16.907 -11.485 1.00 3.13 C ATOM 0 H ALA A 14 15.485 -15.897 -9.300 1.00 50.24 H new ATOM 0 HA ALA A 14 16.695 -18.489 -10.050 1.00 21.41 H new ATOM 0 HB1 ALA A 14 17.417 -17.286 -12.086 1.00 3.13 H new ATOM 0 HB2 ALA A 14 15.648 -17.264 -11.898 1.00 3.13 H new ATOM 0 HB3 ALA A 14 16.603 -15.817 -11.498 1.00 3.13 H new ATOM 193 N ALA A 15 18.135 -15.775 -8.919 1.00 14.24 N ATOM 194 CA ALA A 15 19.364 -15.254 -8.334 1.00 31.15 C ATOM 195 C ALA A 15 19.707 -15.983 -7.039 1.00 2.44 C ATOM 196 O ALA A 15 20.837 -16.434 -6.851 1.00 75.34 O ATOM 197 CB ALA A 15 19.237 -13.759 -8.082 1.00 54.23 C ATOM 0 H ALA A 15 17.337 -15.143 -8.856 1.00 14.24 H new ATOM 0 HA ALA A 15 20.175 -15.424 -9.042 1.00 31.15 H new ATOM 0 HB1 ALA A 15 20.162 -13.384 -7.645 1.00 54.23 H new ATOM 0 HB2 ALA A 15 19.047 -13.246 -9.025 1.00 54.23 H new ATOM 0 HB3 ALA A 15 18.411 -13.575 -7.395 1.00 54.23 H new ATOM 203 N GLN A 16 18.726 -16.092 -6.149 1.00 21.13 N ATOM 204 CA GLN A 16 18.926 -16.765 -4.871 1.00 3.13 C ATOM 205 C GLN A 16 19.984 -16.048 -4.038 1.00 31.01 C ATOM 206 O GLN A 16 20.777 -16.684 -3.345 1.00 21.42 O ATOM 207 CB GLN A 16 19.338 -18.221 -5.096 1.00 0.23 C ATOM 208 CG GLN A 16 18.410 -18.978 -6.032 1.00 15.15 C ATOM 209 CD GLN A 16 18.854 -20.409 -6.263 1.00 40.42 C ATOM 210 OE1 GLN A 16 19.887 -20.841 -5.750 1.00 54.11 O ATOM 211 NE2 GLN A 16 18.075 -21.153 -7.039 1.00 53.44 N ATOM 0 H GLN A 16 17.785 -15.723 -6.289 1.00 21.13 H new ATOM 0 HA GLN A 16 17.983 -16.742 -4.325 1.00 3.13 H new ATOM 0 HB2 GLN A 16 20.349 -18.245 -5.502 1.00 0.23 H new ATOM 0 HB3 GLN A 16 19.368 -18.734 -4.135 1.00 0.23 H new ATOM 0 HG2 GLN A 16 17.402 -18.977 -5.617 1.00 15.15 H new ATOM 0 HG3 GLN A 16 18.362 -18.458 -6.989 1.00 15.15 H new ATOM 0 HE21 GLN A 16 17.228 -20.754 -7.443 1.00 53.44 H new ATOM 0 HE22 GLN A 16 18.324 -22.123 -7.231 1.00 53.44 H new ATOM 220 N GLN A 17 19.989 -14.721 -4.112 1.00 12.02 N ATOM 221 CA GLN A 17 20.950 -13.918 -3.365 1.00 63.41 C ATOM 222 C GLN A 17 22.375 -14.203 -3.830 1.00 33.54 C ATOM 223 O GLN A 17 23.301 -14.268 -3.021 1.00 43.41 O ATOM 224 CB GLN A 17 20.825 -14.197 -1.866 1.00 75.33 C ATOM 225 CG GLN A 17 19.386 -14.268 -1.379 1.00 42.32 C ATOM 226 CD GLN A 17 19.286 -14.579 0.101 1.00 20.01 C ATOM 227 OE1 GLN A 17 20.277 -14.515 0.829 1.00 20.22 O ATOM 228 NE2 GLN A 17 18.085 -14.918 0.555 1.00 61.40 N ATOM 0 H GLN A 17 19.339 -14.179 -4.681 1.00 12.02 H new ATOM 0 HA GLN A 17 20.729 -12.867 -3.551 1.00 63.41 H new ATOM 0 HB2 GLN A 17 21.324 -15.138 -1.637 1.00 75.33 H new ATOM 0 HB3 GLN A 17 21.349 -13.416 -1.314 1.00 75.33 H new ATOM 0 HG2 GLN A 17 18.891 -13.318 -1.581 1.00 42.32 H new ATOM 0 HG3 GLN A 17 18.852 -15.032 -1.944 1.00 42.32 H new ATOM 0 HE21 GLN A 17 17.291 -14.958 -0.084 1.00 61.40 H new ATOM 0 HE22 GLN A 17 17.957 -15.138 1.543 1.00 61.40 H new ATOM 237 N HIS A 18 22.542 -14.374 -5.137 1.00 64.32 N ATOM 238 CA HIS A 18 23.855 -14.653 -5.710 1.00 12.44 C ATOM 239 C HIS A 18 24.386 -13.439 -6.466 1.00 3.43 C ATOM 240 O HIS A 18 25.280 -12.739 -5.987 1.00 74.42 O ATOM 241 CB HIS A 18 23.781 -15.859 -6.646 1.00 52.11 C ATOM 242 CG HIS A 18 25.030 -16.076 -7.444 1.00 12.43 C ATOM 243 ND1 HIS A 18 25.111 -15.826 -8.797 1.00 43.23 N ATOM 244 CD2 HIS A 18 26.253 -16.520 -7.070 1.00 53.14 C ATOM 245 CE1 HIS A 18 26.330 -16.109 -9.222 1.00 54.35 C ATOM 246 NE2 HIS A 18 27.042 -16.532 -8.194 1.00 1.41 N ATOM 0 H HIS A 18 21.786 -14.324 -5.820 1.00 64.32 H new ATOM 0 HA HIS A 18 24.540 -14.879 -4.893 1.00 12.44 H new ATOM 0 HB2 HIS A 18 23.576 -16.753 -6.057 1.00 52.11 H new ATOM 0 HB3 HIS A 18 22.942 -15.727 -7.329 1.00 52.11 H new ATOM 0 HD2 HIS A 18 26.552 -16.811 -6.074 1.00 53.14 H new ATOM 0 HE1 HIS A 18 26.684 -16.011 -10.238 1.00 54.35 H new ATOM 0 HE2 HIS A 18 28.020 -16.821 -8.229 1.00 1.41 H new ATOM 254 N ASP A 19 23.832 -13.195 -7.648 1.00 11.10 N ATOM 255 CA ASP A 19 24.250 -12.065 -8.470 1.00 72.32 C ATOM 256 C ASP A 19 23.994 -10.745 -7.750 1.00 25.01 C ATOM 257 O ASP A 19 24.685 -9.754 -7.986 1.00 43.00 O ATOM 258 CB ASP A 19 23.511 -12.081 -9.809 1.00 63.15 C ATOM 259 CG ASP A 19 24.252 -11.316 -10.888 1.00 43.22 C ATOM 260 OD1 ASP A 19 23.750 -11.264 -12.031 1.00 1.13 O ATOM 261 OD2 ASP A 19 25.334 -10.768 -10.590 1.00 30.11 O ATOM 0 H ASP A 19 23.092 -13.764 -8.059 1.00 11.10 H new ATOM 0 HA ASP A 19 25.321 -12.157 -8.653 1.00 72.32 H new ATOM 0 HB2 ASP A 19 23.370 -13.113 -10.131 1.00 63.15 H new ATOM 0 HB3 ASP A 19 22.519 -11.650 -9.678 1.00 63.15 H new ATOM 266 N SER A 20 22.997 -10.739 -6.871 1.00 61.33 N ATOM 267 CA SER A 20 22.647 -9.540 -6.120 1.00 41.50 C ATOM 268 C SER A 20 23.795 -9.114 -5.210 1.00 23.20 C ATOM 269 O SER A 20 23.849 -7.973 -4.751 1.00 20.22 O ATOM 270 CB SER A 20 21.386 -9.782 -5.289 1.00 32.51 C ATOM 271 OG SER A 20 20.217 -9.531 -6.050 1.00 62.11 O ATOM 0 H SER A 20 22.417 -11.552 -6.662 1.00 61.33 H new ATOM 0 HA SER A 20 22.455 -8.739 -6.833 1.00 41.50 H new ATOM 0 HB2 SER A 20 21.376 -10.811 -4.930 1.00 32.51 H new ATOM 0 HB3 SER A 20 21.397 -9.137 -4.410 1.00 32.51 H new ATOM 0 HG SER A 20 19.759 -10.377 -6.235 1.00 62.11 H new ATOM 277 N VAL A 21 24.713 -10.041 -4.953 1.00 41.13 N ATOM 278 CA VAL A 21 25.862 -9.763 -4.099 1.00 72.32 C ATOM 279 C VAL A 21 26.835 -8.807 -4.780 1.00 74.22 C ATOM 280 O VAL A 21 27.600 -8.107 -4.118 1.00 3.51 O ATOM 281 CB VAL A 21 26.608 -11.057 -3.725 1.00 24.43 C ATOM 282 CG1 VAL A 21 27.824 -10.743 -2.866 1.00 32.23 C ATOM 283 CG2 VAL A 21 25.675 -12.023 -3.010 1.00 0.43 C ATOM 0 H VAL A 21 24.683 -10.991 -5.324 1.00 41.13 H new ATOM 0 HA VAL A 21 25.477 -9.298 -3.191 1.00 72.32 H new ATOM 0 HB VAL A 21 26.954 -11.534 -4.642 1.00 24.43 H new ATOM 0 HG11 VAL A 21 28.339 -11.669 -2.611 1.00 32.23 H new ATOM 0 HG12 VAL A 21 28.501 -10.092 -3.418 1.00 32.23 H new ATOM 0 HG13 VAL A 21 27.504 -10.243 -1.952 1.00 32.23 H new ATOM 0 HG21 VAL A 21 26.219 -12.932 -2.753 1.00 0.43 H new ATOM 0 HG22 VAL A 21 25.297 -11.557 -2.100 1.00 0.43 H new ATOM 0 HG23 VAL A 21 24.839 -12.273 -3.664 1.00 0.43 H new ATOM 293 N LYS A 22 26.799 -8.783 -6.108 1.00 43.42 N ATOM 294 CA LYS A 22 27.676 -7.911 -6.881 1.00 62.34 C ATOM 295 C LYS A 22 26.880 -7.110 -7.907 1.00 5.34 C ATOM 296 O LYS A 22 27.454 -6.449 -8.774 1.00 33.11 O ATOM 297 CB LYS A 22 28.754 -8.736 -7.588 1.00 43.24 C ATOM 298 CG LYS A 22 30.170 -8.281 -7.277 1.00 53.33 C ATOM 299 CD LYS A 22 31.101 -8.512 -8.455 1.00 63.11 C ATOM 300 CE LYS A 22 31.568 -7.198 -9.063 1.00 73.34 C ATOM 301 NZ LYS A 22 32.681 -6.590 -8.283 1.00 60.34 N ATOM 0 H LYS A 22 26.172 -9.357 -6.671 1.00 43.42 H new ATOM 0 HA LYS A 22 28.153 -7.214 -6.192 1.00 62.34 H new ATOM 0 HB2 LYS A 22 28.646 -9.782 -7.301 1.00 43.24 H new ATOM 0 HB3 LYS A 22 28.592 -8.683 -8.665 1.00 43.24 H new ATOM 0 HG2 LYS A 22 30.164 -7.222 -7.019 1.00 53.33 H new ATOM 0 HG3 LYS A 22 30.543 -8.820 -6.406 1.00 53.33 H new ATOM 0 HD2 LYS A 22 31.965 -9.091 -8.129 1.00 63.11 H new ATOM 0 HD3 LYS A 22 30.589 -9.104 -9.214 1.00 63.11 H new ATOM 0 HE2 LYS A 22 31.894 -7.368 -10.089 1.00 73.34 H new ATOM 0 HE3 LYS A 22 30.732 -6.500 -9.106 1.00 73.34 H new ATOM 0 HZ1 LYS A 22 32.970 -5.697 -8.730 1.00 60.34 H new ATOM 0 HZ2 LYS A 22 32.362 -6.404 -7.311 1.00 60.34 H new ATOM 0 HZ3 LYS A 22 33.489 -7.245 -8.263 1.00 60.34 H new ATOM 315 N LEU A 23 25.558 -7.171 -7.801 1.00 13.21 N ATOM 316 CA LEU A 23 24.683 -6.449 -8.718 1.00 53.03 C ATOM 317 C LEU A 23 23.983 -5.294 -8.008 1.00 60.44 C ATOM 318 O LEU A 23 23.615 -4.300 -8.633 1.00 31.25 O ATOM 319 CB LEU A 23 23.644 -7.399 -9.317 1.00 40.13 C ATOM 320 CG LEU A 23 22.706 -6.795 -10.363 1.00 11.32 C ATOM 321 CD1 LEU A 23 21.564 -6.051 -9.689 1.00 14.14 C ATOM 322 CD2 LEU A 23 23.472 -5.867 -11.295 1.00 24.35 C ATOM 0 H LEU A 23 25.068 -7.713 -7.089 1.00 13.21 H new ATOM 0 HA LEU A 23 25.297 -6.039 -9.520 1.00 53.03 H new ATOM 0 HB2 LEU A 23 24.169 -8.240 -9.771 1.00 40.13 H new ATOM 0 HB3 LEU A 23 23.039 -7.802 -8.505 1.00 40.13 H new ATOM 0 HG LEU A 23 22.285 -7.606 -10.956 1.00 11.32 H new ATOM 0 HD11 LEU A 23 20.907 -5.628 -10.449 1.00 14.14 H new ATOM 0 HD12 LEU A 23 20.998 -6.742 -9.064 1.00 14.14 H new ATOM 0 HD13 LEU A 23 21.967 -5.249 -9.071 1.00 14.14 H new ATOM 0 HD21 LEU A 23 22.788 -5.447 -12.033 1.00 24.35 H new ATOM 0 HD22 LEU A 23 23.922 -5.060 -10.716 1.00 24.35 H new ATOM 0 HD23 LEU A 23 24.255 -6.428 -11.805 1.00 24.35 H new ATOM 334 N GLY A 24 23.805 -5.433 -6.698 1.00 13.20 N ATOM 335 CA GLY A 24 23.152 -4.393 -5.924 1.00 73.13 C ATOM 336 C GLY A 24 23.100 -4.718 -4.445 1.00 13.34 C ATOM 337 O GLY A 24 22.497 -5.712 -4.040 1.00 32.34 O ATOM 0 H GLY A 24 24.101 -6.247 -6.159 1.00 13.20 H new ATOM 0 HA2 GLY A 24 23.681 -3.451 -6.068 1.00 73.13 H new ATOM 0 HA3 GLY A 24 22.138 -4.249 -6.297 1.00 73.13 H new ATOM 341 N THR A 25 23.735 -3.878 -3.633 1.00 52.41 N ATOM 342 CA THR A 25 23.761 -4.081 -2.190 1.00 70.43 C ATOM 343 C THR A 25 22.383 -3.858 -1.578 1.00 51.33 C ATOM 344 O THR A 25 22.150 -4.182 -0.414 1.00 4.43 O ATOM 345 CB THR A 25 24.772 -3.140 -1.508 1.00 70.53 C ATOM 346 OG1 THR A 25 24.871 -3.455 -0.115 1.00 11.22 O ATOM 347 CG2 THR A 25 24.357 -1.687 -1.677 1.00 43.42 C ATOM 0 H THR A 25 24.239 -3.050 -3.951 1.00 52.41 H new ATOM 0 HA THR A 25 24.067 -5.114 -2.022 1.00 70.43 H new ATOM 0 HB THR A 25 25.744 -3.281 -1.981 1.00 70.53 H new ATOM 0 HG1 THR A 25 24.065 -3.933 0.170 1.00 11.22 H new ATOM 0 HG21 THR A 25 25.086 -1.041 -1.187 1.00 43.42 H new ATOM 0 HG22 THR A 25 24.311 -1.443 -2.738 1.00 43.42 H new ATOM 0 HG23 THR A 25 23.376 -1.534 -1.227 1.00 43.42 H new ATOM 355 N SER A 26 21.472 -3.303 -2.371 1.00 14.42 N ATOM 356 CA SER A 26 20.116 -3.033 -1.905 1.00 42.23 C ATOM 357 C SER A 26 19.283 -4.311 -1.888 1.00 4.15 C ATOM 358 O SER A 26 18.131 -4.307 -1.455 1.00 34.43 O ATOM 359 CB SER A 26 19.446 -1.987 -2.798 1.00 45.52 C ATOM 360 OG SER A 26 20.378 -1.007 -3.223 1.00 62.13 O ATOM 0 H SER A 26 21.648 -3.032 -3.338 1.00 14.42 H new ATOM 0 HA SER A 26 20.178 -2.646 -0.888 1.00 42.23 H new ATOM 0 HB2 SER A 26 19.005 -2.475 -3.667 1.00 45.52 H new ATOM 0 HB3 SER A 26 18.632 -1.508 -2.254 1.00 45.52 H new ATOM 0 HG SER A 26 19.926 -0.351 -3.794 1.00 62.13 H new ATOM 366 N ILE A 27 19.876 -5.402 -2.361 1.00 33.11 N ATOM 367 CA ILE A 27 19.190 -6.688 -2.399 1.00 12.43 C ATOM 368 C ILE A 27 19.765 -7.648 -1.363 1.00 72.24 C ATOM 369 O ILE A 27 19.098 -8.591 -0.937 1.00 73.03 O ATOM 370 CB ILE A 27 19.285 -7.336 -3.793 1.00 10.34 C ATOM 371 CG1 ILE A 27 18.658 -6.422 -4.848 1.00 33.23 C ATOM 372 CG2 ILE A 27 18.606 -8.697 -3.791 1.00 53.03 C ATOM 373 CD1 ILE A 27 19.644 -5.468 -5.484 1.00 71.12 C ATOM 0 H ILE A 27 20.829 -5.421 -2.723 1.00 33.11 H new ATOM 0 HA ILE A 27 18.142 -6.494 -2.169 1.00 12.43 H new ATOM 0 HB ILE A 27 20.337 -7.477 -4.042 1.00 10.34 H new ATOM 0 HG12 ILE A 27 18.205 -7.036 -5.626 1.00 33.23 H new ATOM 0 HG13 ILE A 27 17.854 -5.847 -4.388 1.00 33.23 H new ATOM 0 HG21 ILE A 27 18.681 -9.143 -4.783 1.00 53.03 H new ATOM 0 HG22 ILE A 27 19.094 -9.346 -3.064 1.00 53.03 H new ATOM 0 HG23 ILE A 27 17.556 -8.579 -3.525 1.00 53.03 H new ATOM 0 HD11 ILE A 27 19.130 -4.852 -6.221 1.00 71.12 H new ATOM 0 HD12 ILE A 27 20.079 -4.828 -4.716 1.00 71.12 H new ATOM 0 HD13 ILE A 27 20.435 -6.036 -5.974 1.00 71.12 H new ATOM 385 N VAL A 28 21.008 -7.401 -0.961 1.00 75.51 N ATOM 386 CA VAL A 28 21.672 -8.243 0.027 1.00 4.51 C ATOM 387 C VAL A 28 21.400 -7.747 1.443 1.00 72.21 C ATOM 388 O VAL A 28 22.011 -8.216 2.404 1.00 54.42 O ATOM 389 CB VAL A 28 23.194 -8.286 -0.206 1.00 3.02 C ATOM 390 CG1 VAL A 28 23.505 -8.731 -1.627 1.00 33.12 C ATOM 391 CG2 VAL A 28 23.816 -6.928 0.084 1.00 22.43 C ATOM 0 H VAL A 28 21.575 -6.625 -1.304 1.00 75.51 H new ATOM 0 HA VAL A 28 21.265 -9.248 -0.088 1.00 4.51 H new ATOM 0 HB VAL A 28 23.628 -9.013 0.480 1.00 3.02 H new ATOM 0 HG11 VAL A 28 24.585 -8.755 -1.773 1.00 33.12 H new ATOM 0 HG12 VAL A 28 23.094 -9.726 -1.795 1.00 33.12 H new ATOM 0 HG13 VAL A 28 23.059 -8.031 -2.333 1.00 33.12 H new ATOM 0 HG21 VAL A 28 24.892 -6.977 -0.086 1.00 22.43 H new ATOM 0 HG22 VAL A 28 23.378 -6.179 -0.576 1.00 22.43 H new ATOM 0 HG23 VAL A 28 23.625 -6.654 1.122 1.00 22.43 H new ATOM 401 N ASP A 29 20.479 -6.798 1.564 1.00 12.34 N ATOM 402 CA ASP A 29 20.123 -6.239 2.864 1.00 43.03 C ATOM 403 C ASP A 29 18.608 -6.169 3.029 1.00 4.01 C ATOM 404 O ASP A 29 18.106 -5.599 3.998 1.00 31.32 O ATOM 405 CB ASP A 29 20.732 -4.845 3.027 1.00 34.21 C ATOM 406 CG ASP A 29 22.215 -4.821 2.715 1.00 1.24 C ATOM 407 OD1 ASP A 29 22.913 -5.794 3.071 1.00 75.10 O ATOM 408 OD2 ASP A 29 22.678 -3.829 2.115 1.00 5.22 O ATOM 0 H ASP A 29 19.965 -6.399 0.778 1.00 12.34 H new ATOM 0 HA ASP A 29 20.524 -6.895 3.637 1.00 43.03 H new ATOM 0 HB2 ASP A 29 20.214 -4.146 2.370 1.00 34.21 H new ATOM 0 HB3 ASP A 29 20.573 -4.499 4.048 1.00 34.21 H new ATOM 413 N ILE A 30 17.887 -6.751 2.077 1.00 50.41 N ATOM 414 CA ILE A 30 16.430 -6.754 2.118 1.00 50.15 C ATOM 415 C ILE A 30 15.886 -8.175 2.214 1.00 71.22 C ATOM 416 O ILE A 30 14.797 -8.400 2.743 1.00 63.42 O ATOM 417 CB ILE A 30 15.831 -6.070 0.875 1.00 55.13 C ATOM 418 CG1 ILE A 30 16.314 -4.621 0.780 1.00 34.12 C ATOM 419 CG2 ILE A 30 14.311 -6.125 0.921 1.00 71.32 C ATOM 420 CD1 ILE A 30 15.878 -3.762 1.946 1.00 2.34 C ATOM 0 H ILE A 30 18.288 -7.226 1.268 1.00 50.41 H new ATOM 0 HA ILE A 30 16.138 -6.195 3.007 1.00 50.15 H new ATOM 0 HB ILE A 30 16.168 -6.604 -0.013 1.00 55.13 H new ATOM 0 HG12 ILE A 30 17.402 -4.612 0.720 1.00 34.12 H new ATOM 0 HG13 ILE A 30 15.940 -4.182 -0.145 1.00 34.12 H new ATOM 0 HG21 ILE A 30 13.902 -5.638 0.036 1.00 71.32 H new ATOM 0 HG22 ILE A 30 13.985 -7.165 0.946 1.00 71.32 H new ATOM 0 HG23 ILE A 30 13.955 -5.612 1.815 1.00 71.32 H new ATOM 0 HD11 ILE A 30 16.256 -2.748 1.812 1.00 2.34 H new ATOM 0 HD12 ILE A 30 14.789 -3.740 1.995 1.00 2.34 H new ATOM 0 HD13 ILE A 30 16.274 -4.178 2.872 1.00 2.34 H new ATOM 432 N VAL A 31 16.652 -9.132 1.700 1.00 21.41 N ATOM 433 CA VAL A 31 16.249 -10.533 1.731 1.00 72.25 C ATOM 434 C VAL A 31 16.603 -11.178 3.066 1.00 71.12 C ATOM 435 O VAL A 31 15.983 -12.159 3.477 1.00 44.14 O ATOM 436 CB VAL A 31 16.913 -11.333 0.594 1.00 21.23 C ATOM 437 CG1 VAL A 31 16.429 -10.839 -0.761 1.00 5.15 C ATOM 438 CG2 VAL A 31 18.428 -11.242 0.694 1.00 23.34 C ATOM 0 H VAL A 31 17.555 -8.963 1.257 1.00 21.41 H new ATOM 0 HA VAL A 31 15.167 -10.554 1.597 1.00 72.25 H new ATOM 0 HB VAL A 31 16.627 -12.380 0.695 1.00 21.23 H new ATOM 0 HG11 VAL A 31 16.909 -11.416 -1.551 1.00 5.15 H new ATOM 0 HG12 VAL A 31 15.348 -10.961 -0.828 1.00 5.15 H new ATOM 0 HG13 VAL A 31 16.683 -9.785 -0.876 1.00 5.15 H new ATOM 0 HG21 VAL A 31 18.881 -11.813 -0.117 1.00 23.34 H new ATOM 0 HG22 VAL A 31 18.736 -10.199 0.620 1.00 23.34 H new ATOM 0 HG23 VAL A 31 18.755 -11.649 1.651 1.00 23.34 H new ATOM 448 N ALA A 32 17.603 -10.620 3.739 1.00 4.04 N ATOM 449 CA ALA A 32 18.039 -11.139 5.030 1.00 13.00 C ATOM 450 C ALA A 32 17.802 -10.120 6.140 1.00 42.04 C ATOM 451 O ALA A 32 17.388 -10.474 7.242 1.00 33.23 O ATOM 452 CB ALA A 32 19.508 -11.529 4.974 1.00 62.25 C ATOM 0 H ALA A 32 18.127 -9.808 3.412 1.00 4.04 H new ATOM 0 HA ALA A 32 17.448 -12.027 5.255 1.00 13.00 H new ATOM 0 HB1 ALA A 32 19.819 -11.915 5.945 1.00 62.25 H new ATOM 0 HB2 ALA A 32 19.652 -12.298 4.215 1.00 62.25 H new ATOM 0 HB3 ALA A 32 20.107 -10.654 4.722 1.00 62.25 H new ATOM 458 N ASN A 33 18.069 -8.853 5.840 1.00 45.02 N ATOM 459 CA ASN A 33 17.887 -7.782 6.813 1.00 33.42 C ATOM 460 C ASN A 33 16.471 -7.217 6.741 1.00 65.21 C ATOM 461 O ASN A 33 15.769 -7.143 7.748 1.00 20.32 O ATOM 462 CB ASN A 33 18.906 -6.667 6.573 1.00 22.11 C ATOM 463 CG ASN A 33 20.025 -6.676 7.597 1.00 12.00 C ATOM 464 OD1 ASN A 33 21.202 -6.762 7.246 1.00 33.13 O ATOM 465 ND2 ASN A 33 19.661 -6.587 8.871 1.00 21.01 N ATOM 0 H ASN A 33 18.412 -8.543 4.931 1.00 45.02 H new ATOM 0 HA ASN A 33 18.043 -8.199 7.808 1.00 33.42 H new ATOM 0 HB2 ASN A 33 19.330 -6.775 5.575 1.00 22.11 H new ATOM 0 HB3 ASN A 33 18.399 -5.703 6.602 1.00 22.11 H new ATOM 0 HD21 ASN A 33 20.369 -6.588 9.605 1.00 21.01 H new ATOM 0 HD22 ASN A 33 18.673 -6.517 9.116 1.00 21.01 H new ATOM 472 N GLY A 34 16.059 -6.820 5.541 1.00 42.31 N ATOM 473 CA GLY A 34 14.730 -6.267 5.359 1.00 52.22 C ATOM 474 C GLY A 34 13.640 -7.301 5.558 1.00 55.10 C ATOM 475 O GLY A 34 12.482 -6.955 5.794 1.00 74.54 O ATOM 0 H GLY A 34 16.622 -6.872 4.692 1.00 42.31 H new ATOM 0 HA2 GLY A 34 14.582 -5.447 6.062 1.00 52.22 H new ATOM 0 HA3 GLY A 34 14.649 -5.846 4.357 1.00 52.22 H new ATOM 479 N VAL A 35 14.009 -8.574 5.462 1.00 71.24 N ATOM 480 CA VAL A 35 13.054 -9.662 5.632 1.00 34.43 C ATOM 481 C VAL A 35 12.426 -9.630 7.021 1.00 24.24 C ATOM 482 O VAL A 35 11.369 -10.216 7.250 1.00 21.14 O ATOM 483 CB VAL A 35 13.720 -11.034 5.414 1.00 50.35 C ATOM 484 CG1 VAL A 35 14.711 -11.330 6.529 1.00 42.24 C ATOM 485 CG2 VAL A 35 12.668 -12.128 5.320 1.00 35.10 C ATOM 0 H VAL A 35 14.963 -8.877 5.267 1.00 71.24 H new ATOM 0 HA VAL A 35 12.277 -9.520 4.881 1.00 34.43 H new ATOM 0 HB VAL A 35 14.268 -11.007 4.472 1.00 50.35 H new ATOM 0 HG11 VAL A 35 15.171 -12.303 6.358 1.00 42.24 H new ATOM 0 HG12 VAL A 35 15.483 -10.561 6.543 1.00 42.24 H new ATOM 0 HG13 VAL A 35 14.190 -11.339 7.486 1.00 42.24 H new ATOM 0 HG21 VAL A 35 13.156 -13.090 5.166 1.00 35.10 H new ATOM 0 HG22 VAL A 35 12.091 -12.158 6.244 1.00 35.10 H new ATOM 0 HG23 VAL A 35 12.002 -11.921 4.482 1.00 35.10 H new ATOM 495 N GLY A 36 13.086 -8.940 7.947 1.00 60.10 N ATOM 496 CA GLY A 36 12.578 -8.844 9.303 1.00 52.41 C ATOM 497 C GLY A 36 11.352 -7.958 9.401 1.00 75.02 C ATOM 498 O GLY A 36 10.714 -7.881 10.452 1.00 23.11 O ATOM 0 H GLY A 36 13.963 -8.446 7.782 1.00 60.10 H new ATOM 0 HA2 GLY A 36 12.332 -9.841 9.667 1.00 52.41 H new ATOM 0 HA3 GLY A 36 13.359 -8.451 9.954 1.00 52.41 H new ATOM 502 N LEU A 37 11.020 -7.286 8.304 1.00 60.11 N ATOM 503 CA LEU A 37 9.862 -6.399 8.270 1.00 22.34 C ATOM 504 C LEU A 37 8.612 -7.153 7.827 1.00 10.44 C ATOM 505 O LEU A 37 7.499 -6.832 8.248 1.00 64.22 O ATOM 506 CB LEU A 37 10.123 -5.223 7.328 1.00 2.34 C ATOM 507 CG LEU A 37 10.993 -4.096 7.887 1.00 50.12 C ATOM 508 CD1 LEU A 37 11.592 -3.274 6.756 1.00 10.33 C ATOM 509 CD2 LEU A 37 10.183 -3.210 8.822 1.00 54.03 C ATOM 0 H LEU A 37 11.536 -7.338 7.426 1.00 60.11 H new ATOM 0 HA LEU A 37 9.697 -6.019 9.278 1.00 22.34 H new ATOM 0 HB2 LEU A 37 10.596 -5.606 6.424 1.00 2.34 H new ATOM 0 HB3 LEU A 37 9.163 -4.801 7.031 1.00 2.34 H new ATOM 0 HG LEU A 37 11.809 -4.541 8.457 1.00 50.12 H new ATOM 0 HD11 LEU A 37 12.208 -2.477 7.172 1.00 10.33 H new ATOM 0 HD12 LEU A 37 12.207 -3.916 6.126 1.00 10.33 H new ATOM 0 HD13 LEU A 37 10.791 -2.839 6.158 1.00 10.33 H new ATOM 0 HD21 LEU A 37 10.818 -2.414 9.210 1.00 54.03 H new ATOM 0 HD22 LEU A 37 9.347 -2.773 8.276 1.00 54.03 H new ATOM 0 HD23 LEU A 37 9.803 -3.807 9.651 1.00 54.03 H new ATOM 521 N LEU A 38 8.802 -8.156 6.978 1.00 23.22 N ATOM 522 CA LEU A 38 7.690 -8.958 6.480 1.00 41.25 C ATOM 523 C LEU A 38 7.720 -10.361 7.076 1.00 31.30 C ATOM 524 O LEU A 38 6.846 -11.182 6.801 1.00 31.43 O ATOM 525 CB LEU A 38 7.739 -9.039 4.953 1.00 74.02 C ATOM 526 CG LEU A 38 8.379 -10.298 4.368 1.00 72.34 C ATOM 527 CD1 LEU A 38 8.278 -10.293 2.850 1.00 11.32 C ATOM 528 CD2 LEU A 38 9.831 -10.412 4.807 1.00 44.51 C ATOM 0 H LEU A 38 9.716 -8.434 6.620 1.00 23.22 H new ATOM 0 HA LEU A 38 6.761 -8.475 6.783 1.00 41.25 H new ATOM 0 HB2 LEU A 38 6.720 -8.963 4.572 1.00 74.02 H new ATOM 0 HB3 LEU A 38 8.284 -8.172 4.580 1.00 74.02 H new ATOM 0 HG LEU A 38 7.837 -11.166 4.745 1.00 72.34 H new ATOM 0 HD11 LEU A 38 8.739 -11.197 2.452 1.00 11.32 H new ATOM 0 HD12 LEU A 38 7.229 -10.260 2.555 1.00 11.32 H new ATOM 0 HD13 LEU A 38 8.794 -9.418 2.454 1.00 11.32 H new ATOM 0 HD21 LEU A 38 10.270 -11.314 4.381 1.00 44.51 H new ATOM 0 HD22 LEU A 38 10.385 -9.540 4.460 1.00 44.51 H new ATOM 0 HD23 LEU A 38 9.879 -10.464 5.895 1.00 44.51 H new ATOM 540 N GLY A 39 8.732 -10.629 7.896 1.00 34.03 N ATOM 541 CA GLY A 39 8.855 -11.933 8.521 1.00 63.23 C ATOM 542 C GLY A 39 7.701 -12.241 9.453 1.00 34.41 C ATOM 543 O GLY A 39 7.104 -13.316 9.382 1.00 63.25 O ATOM 0 H GLY A 39 9.469 -9.966 8.138 1.00 34.03 H new ATOM 0 HA2 GLY A 39 8.908 -12.699 7.748 1.00 63.23 H new ATOM 0 HA3 GLY A 39 9.790 -11.978 9.079 1.00 63.23 H new ATOM 547 N LYS A 40 7.384 -11.297 10.333 1.00 61.04 N ATOM 548 CA LYS A 40 6.294 -11.472 11.284 1.00 14.25 C ATOM 549 C LYS A 40 4.991 -11.804 10.564 1.00 33.32 C ATOM 550 O LYS A 40 4.126 -12.491 11.110 1.00 73.14 O ATOM 551 CB LYS A 40 6.115 -10.205 12.125 1.00 21.50 C ATOM 552 CG LYS A 40 6.222 -10.448 13.621 1.00 64.04 C ATOM 553 CD LYS A 40 7.051 -9.372 14.302 1.00 64.21 C ATOM 554 CE LYS A 40 8.440 -9.881 14.658 1.00 40.51 C ATOM 555 NZ LYS A 40 9.435 -9.565 13.596 1.00 2.00 N ATOM 0 H LYS A 40 7.868 -10.402 10.407 1.00 61.04 H new ATOM 0 HA LYS A 40 6.548 -12.304 11.940 1.00 14.25 H new ATOM 0 HB2 LYS A 40 6.867 -9.474 11.829 1.00 21.50 H new ATOM 0 HB3 LYS A 40 5.141 -9.768 11.905 1.00 21.50 H new ATOM 0 HG2 LYS A 40 5.224 -10.472 14.059 1.00 64.04 H new ATOM 0 HG3 LYS A 40 6.672 -11.424 13.801 1.00 64.04 H new ATOM 0 HD2 LYS A 40 7.137 -8.507 13.645 1.00 64.21 H new ATOM 0 HD3 LYS A 40 6.542 -9.037 15.206 1.00 64.21 H new ATOM 0 HE2 LYS A 40 8.760 -9.435 15.600 1.00 40.51 H new ATOM 0 HE3 LYS A 40 8.403 -10.959 14.812 1.00 40.51 H new ATOM 0 HZ1 LYS A 40 10.369 -9.928 13.876 1.00 2.00 H new ATOM 0 HZ2 LYS A 40 9.143 -10.011 12.703 1.00 2.00 H new ATOM 0 HZ3 LYS A 40 9.489 -8.535 13.466 1.00 2.00 H new ATOM 569 N LEU A 41 4.857 -11.315 9.336 1.00 3.15 N ATOM 570 CA LEU A 41 3.660 -11.562 8.540 1.00 0.44 C ATOM 571 C LEU A 41 3.699 -12.953 7.916 1.00 53.44 C ATOM 572 O LEU A 41 2.816 -13.777 8.155 1.00 23.14 O ATOM 573 CB LEU A 41 3.524 -10.502 7.446 1.00 43.14 C ATOM 574 CG LEU A 41 2.752 -9.238 7.827 1.00 62.33 C ATOM 575 CD1 LEU A 41 3.028 -8.123 6.830 1.00 74.44 C ATOM 576 CD2 LEU A 41 1.261 -9.528 7.907 1.00 74.44 C ATOM 0 H LEU A 41 5.563 -10.745 8.870 1.00 3.15 H new ATOM 0 HA LEU A 41 2.795 -11.505 9.201 1.00 0.44 H new ATOM 0 HB2 LEU A 41 4.524 -10.210 7.125 1.00 43.14 H new ATOM 0 HB3 LEU A 41 3.033 -10.958 6.586 1.00 43.14 H new ATOM 0 HG LEU A 41 3.091 -8.910 8.810 1.00 62.33 H new ATOM 0 HD11 LEU A 41 2.470 -7.232 7.117 1.00 74.44 H new ATOM 0 HD12 LEU A 41 4.094 -7.897 6.823 1.00 74.44 H new ATOM 0 HD13 LEU A 41 2.718 -8.440 5.834 1.00 74.44 H new ATOM 0 HD21 LEU A 41 0.727 -8.617 8.179 1.00 74.44 H new ATOM 0 HD22 LEU A 41 0.906 -9.881 6.938 1.00 74.44 H new ATOM 0 HD23 LEU A 41 1.079 -10.294 8.661 1.00 74.44 H new ATOM 588 N PHE A 42 4.728 -13.207 7.115 1.00 60.43 N ATOM 589 CA PHE A 42 4.883 -14.499 6.456 1.00 32.32 C ATOM 590 C PHE A 42 5.755 -15.433 7.290 1.00 63.55 C ATOM 591 O PHE A 42 5.264 -16.388 7.891 1.00 41.14 O ATOM 592 CB PHE A 42 5.495 -14.317 5.066 1.00 53.23 C ATOM 593 CG PHE A 42 4.667 -13.455 4.155 1.00 23.40 C ATOM 594 CD1 PHE A 42 3.874 -14.025 3.172 1.00 20.34 C ATOM 595 CD2 PHE A 42 4.683 -12.076 4.281 1.00 3.33 C ATOM 596 CE1 PHE A 42 3.111 -13.236 2.333 1.00 41.52 C ATOM 597 CE2 PHE A 42 3.922 -11.281 3.445 1.00 3.11 C ATOM 598 CZ PHE A 42 3.136 -11.861 2.469 1.00 62.41 C ATOM 0 H PHE A 42 5.467 -12.536 6.906 1.00 60.43 H new ATOM 0 HA PHE A 42 3.895 -14.947 6.354 1.00 32.32 H new ATOM 0 HB2 PHE A 42 6.486 -13.876 5.169 1.00 53.23 H new ATOM 0 HB3 PHE A 42 5.628 -15.296 4.605 1.00 53.23 H new ATOM 0 HD1 PHE A 42 3.852 -15.099 3.060 1.00 20.34 H new ATOM 0 HD2 PHE A 42 5.297 -11.617 5.041 1.00 3.33 H new ATOM 0 HE1 PHE A 42 2.496 -13.693 1.572 1.00 41.52 H new ATOM 0 HE2 PHE A 42 3.942 -10.207 3.555 1.00 3.11 H new ATOM 0 HZ PHE A 42 2.542 -11.241 1.813 1.00 62.41 H new ATOM 608 N GLY A 43 7.054 -15.151 7.320 1.00 42.34 N ATOM 609 CA GLY A 43 7.975 -15.974 8.081 1.00 63.33 C ATOM 610 C GLY A 43 8.872 -16.813 7.193 1.00 65.44 C ATOM 611 O GLY A 43 8.614 -17.998 6.978 1.00 13.22 O ATOM 0 H GLY A 43 7.485 -14.367 6.830 1.00 42.34 H new ATOM 0 HA2 GLY A 43 8.591 -15.335 8.714 1.00 63.33 H new ATOM 0 HA3 GLY A 43 7.410 -16.629 8.744 1.00 63.33 H new ATOM 615 N PHE A 44 9.930 -16.199 6.673 1.00 52.32 N ATOM 616 CA PHE A 44 10.867 -16.896 5.800 1.00 22.23 C ATOM 617 C PHE A 44 11.672 -17.930 6.583 1.00 42.15 C ATOM 618 O PHE A 44 12.157 -17.653 7.679 1.00 13.10 O ATOM 619 CB PHE A 44 11.813 -15.897 5.130 1.00 30.32 C ATOM 620 CG PHE A 44 11.273 -15.326 3.850 1.00 31.42 C ATOM 621 CD1 PHE A 44 11.699 -15.813 2.625 1.00 45.30 C ATOM 622 CD2 PHE A 44 10.339 -14.303 3.872 1.00 21.04 C ATOM 623 CE1 PHE A 44 11.204 -15.290 1.445 1.00 2.21 C ATOM 624 CE2 PHE A 44 9.840 -13.777 2.696 1.00 40.40 C ATOM 625 CZ PHE A 44 10.274 -14.270 1.481 1.00 40.41 C ATOM 0 H PHE A 44 10.160 -15.220 6.841 1.00 52.32 H new ATOM 0 HA PHE A 44 10.293 -17.413 5.031 1.00 22.23 H new ATOM 0 HB2 PHE A 44 12.019 -15.082 5.824 1.00 30.32 H new ATOM 0 HB3 PHE A 44 12.764 -16.390 4.926 1.00 30.32 H new ATOM 0 HD1 PHE A 44 12.426 -16.611 2.592 1.00 45.30 H new ATOM 0 HD2 PHE A 44 9.997 -13.912 4.819 1.00 21.04 H new ATOM 0 HE1 PHE A 44 11.544 -15.679 0.496 1.00 2.21 H new ATOM 0 HE2 PHE A 44 9.111 -12.981 2.727 1.00 40.40 H new ATOM 0 HZ PHE A 44 9.887 -13.858 0.561 1.00 40.41 H new TER 635 PHE A 44