USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 437 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 21 LYS NZ :NH3+ -139:sc= 0.876 (180deg=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0.215 (180deg=0.166) USER MOD Single : A 29 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.35) USER MOD Single : A 31 GLN : amide:sc= 0.183 X(o=0.18,f=-0.29) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS :FLIP no HE2:sc= 0.233 F(o=-0.85,f=0.23) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.0512 F(o=-1.2!,f=-0.051) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -5:sc= 0.336 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 3:sc= -0.0596 USER MOD Single : A 59 THR OG1 : rot 28:sc= 1.02 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ -176:sc= 0.861 (180deg=0.813) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0.04 USER MOD Single : A 75 TYR OH : rot -145:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 20 0.555 0.560 -1.377 1.00 51.44 N ATOM 26 CA ASP A 20 -0.491 1.246 -2.135 1.00 54.34 C ATOM 27 C ASP A 20 -0.424 2.752 -1.932 1.00 12.23 C ATOM 28 O ASP A 20 -0.822 3.263 -0.887 1.00 52.23 O ATOM 29 CB ASP A 20 -1.886 0.750 -1.729 1.00 42.13 C ATOM 30 CG ASP A 20 -2.042 -0.752 -1.840 1.00 44.10 C ATOM 31 OD1 ASP A 20 -2.373 -1.248 -2.937 1.00 1.52 O ATOM 32 OD2 ASP A 20 -1.837 -1.447 -0.820 1.00 61.32 O ATOM 0 HA ASP A 20 -0.319 1.019 -3.187 1.00 54.34 H new ATOM 0 HB2 ASP A 20 -2.088 1.055 -0.702 1.00 42.13 H new ATOM 0 HB3 ASP A 20 -2.634 1.234 -2.358 1.00 42.13 H new ATOM 37 N LYS A 21 0.111 3.455 -2.918 1.00 73.45 N ATOM 38 CA LYS A 21 0.094 4.912 -2.924 1.00 52.42 C ATOM 39 C LYS A 21 -0.320 5.426 -4.296 1.00 44.42 C ATOM 40 O LYS A 21 0.263 5.043 -5.312 1.00 55.33 O ATOM 41 CB LYS A 21 1.461 5.505 -2.547 1.00 4.50 C ATOM 42 CG LYS A 21 1.831 5.352 -1.080 1.00 73.41 C ATOM 43 CD LYS A 21 2.580 4.059 -0.808 1.00 23.10 C ATOM 44 CE LYS A 21 2.896 3.912 0.671 1.00 50.53 C ATOM 45 NZ LYS A 21 1.681 3.604 1.474 1.00 2.13 N ATOM 0 H LYS A 21 0.566 3.038 -3.730 1.00 73.45 H new ATOM 0 HA LYS A 21 -0.630 5.230 -2.174 1.00 52.42 H new ATOM 0 HB2 LYS A 21 2.230 5.028 -3.154 1.00 4.50 H new ATOM 0 HB3 LYS A 21 1.466 6.565 -2.801 1.00 4.50 H new ATOM 0 HG2 LYS A 21 2.446 6.198 -0.772 1.00 73.41 H new ATOM 0 HG3 LYS A 21 0.925 5.379 -0.474 1.00 73.41 H new ATOM 0 HD2 LYS A 21 1.982 3.211 -1.141 1.00 23.10 H new ATOM 0 HD3 LYS A 21 3.505 4.043 -1.384 1.00 23.10 H new ATOM 0 HE2 LYS A 21 3.631 3.119 0.807 1.00 50.53 H new ATOM 0 HE3 LYS A 21 3.349 4.833 1.038 1.00 50.53 H new ATOM 0 HZ1 LYS A 21 1.705 4.146 2.361 1.00 2.13 H new ATOM 0 HZ2 LYS A 21 0.832 3.863 0.932 1.00 2.13 H new ATOM 0 HZ3 LYS A 21 1.656 2.587 1.690 1.00 2.13 H new ATOM 59 N ASP A 22 -1.333 6.283 -4.324 1.00 10.01 N ATOM 60 CA ASP A 22 -1.794 6.879 -5.572 1.00 24.04 C ATOM 61 C ASP A 22 -0.861 8.009 -5.997 1.00 4.04 C ATOM 62 O ASP A 22 -0.853 9.091 -5.409 1.00 31.10 O ATOM 63 CB ASP A 22 -3.243 7.378 -5.445 1.00 61.33 C ATOM 64 CG ASP A 22 -3.467 8.313 -4.270 1.00 12.55 C ATOM 65 OD1 ASP A 22 -3.435 7.841 -3.114 1.00 11.31 O ATOM 66 OD2 ASP A 22 -3.700 9.519 -4.497 1.00 3.31 O ATOM 0 H ASP A 22 -1.851 6.581 -3.497 1.00 10.01 H new ATOM 0 HA ASP A 22 -1.777 6.111 -6.345 1.00 24.04 H new ATOM 0 HB2 ASP A 22 -3.523 7.892 -6.365 1.00 61.33 H new ATOM 0 HB3 ASP A 22 -3.906 6.519 -5.345 1.00 61.33 H new ATOM 71 N LEU A 23 -0.062 7.738 -7.019 1.00 34.41 N ATOM 72 CA LEU A 23 0.970 8.670 -7.451 1.00 22.34 C ATOM 73 C LEU A 23 0.456 9.591 -8.556 1.00 3.42 C ATOM 74 O LEU A 23 0.584 10.813 -8.467 1.00 44.20 O ATOM 75 CB LEU A 23 2.198 7.898 -7.941 1.00 51.33 C ATOM 76 CG LEU A 23 3.477 8.730 -8.112 1.00 34.33 C ATOM 77 CD1 LEU A 23 3.900 9.338 -6.784 1.00 72.35 C ATOM 78 CD2 LEU A 23 4.599 7.877 -8.688 1.00 1.11 C ATOM 0 H LEU A 23 -0.109 6.878 -7.566 1.00 34.41 H new ATOM 0 HA LEU A 23 1.248 9.289 -6.598 1.00 22.34 H new ATOM 0 HB2 LEU A 23 2.402 7.090 -7.238 1.00 51.33 H new ATOM 0 HB3 LEU A 23 1.956 7.435 -8.898 1.00 51.33 H new ATOM 0 HG LEU A 23 3.267 9.540 -8.811 1.00 34.33 H new ATOM 0 HD11 LEU A 23 4.808 9.924 -6.925 1.00 72.35 H new ATOM 0 HD12 LEU A 23 3.106 9.984 -6.410 1.00 72.35 H new ATOM 0 HD13 LEU A 23 4.090 8.542 -6.064 1.00 72.35 H new ATOM 0 HD21 LEU A 23 5.497 8.485 -8.802 1.00 1.11 H new ATOM 0 HD22 LEU A 23 4.807 7.046 -8.014 1.00 1.11 H new ATOM 0 HD23 LEU A 23 4.298 7.489 -9.661 1.00 1.11 H new ATOM 90 N LEU A 24 -0.127 9.003 -9.595 1.00 24.22 N ATOM 91 CA LEU A 24 -0.633 9.776 -10.724 1.00 15.33 C ATOM 92 C LEU A 24 -2.143 9.600 -10.845 1.00 74.54 C ATOM 93 O LEU A 24 -2.735 8.798 -10.123 1.00 42.12 O ATOM 94 CB LEU A 24 0.057 9.365 -12.035 1.00 63.01 C ATOM 95 CG LEU A 24 1.552 9.685 -12.127 1.00 50.14 C ATOM 96 CD1 LEU A 24 2.387 8.559 -11.540 1.00 1.11 C ATOM 97 CD2 LEU A 24 1.953 9.948 -13.568 1.00 70.02 C ATOM 0 H LEU A 24 -0.261 7.995 -9.679 1.00 24.22 H new ATOM 0 HA LEU A 24 -0.409 10.827 -10.542 1.00 15.33 H new ATOM 0 HB2 LEU A 24 -0.075 8.292 -12.173 1.00 63.01 H new ATOM 0 HB3 LEU A 24 -0.453 9.858 -12.863 1.00 63.01 H new ATOM 0 HG LEU A 24 1.741 10.586 -11.544 1.00 50.14 H new ATOM 0 HD11 LEU A 24 3.444 8.812 -11.618 1.00 1.11 H new ATOM 0 HD12 LEU A 24 2.124 8.419 -10.492 1.00 1.11 H new ATOM 0 HD13 LEU A 24 2.193 7.638 -12.089 1.00 1.11 H new ATOM 0 HD21 LEU A 24 3.018 10.174 -13.614 1.00 70.02 H new ATOM 0 HD22 LEU A 24 1.743 9.065 -14.171 1.00 70.02 H new ATOM 0 HD23 LEU A 24 1.386 10.795 -13.955 1.00 70.02 H new ATOM 109 N LYS A 25 -2.768 10.354 -11.745 1.00 32.13 N ATOM 110 CA LYS A 25 -4.216 10.290 -11.917 1.00 15.15 C ATOM 111 C LYS A 25 -4.598 10.366 -13.395 1.00 14.12 C ATOM 112 O LYS A 25 -4.324 11.364 -14.062 1.00 1.04 O ATOM 113 CB LYS A 25 -4.892 11.443 -11.159 1.00 31.40 C ATOM 114 CG LYS A 25 -4.586 11.470 -9.668 1.00 41.15 C ATOM 115 CD LYS A 25 -5.228 10.301 -8.940 1.00 51.03 C ATOM 116 CE LYS A 25 -4.635 10.111 -7.552 1.00 21.55 C ATOM 117 NZ LYS A 25 -4.781 11.318 -6.696 1.00 22.42 N ATOM 0 H LYS A 25 -2.297 11.014 -12.364 1.00 32.13 H new ATOM 0 HA LYS A 25 -4.558 9.336 -11.515 1.00 15.15 H new ATOM 0 HB2 LYS A 25 -4.577 12.388 -11.601 1.00 31.40 H new ATOM 0 HB3 LYS A 25 -5.971 11.371 -11.296 1.00 31.40 H new ATOM 0 HG2 LYS A 25 -3.507 11.444 -9.518 1.00 41.15 H new ATOM 0 HG3 LYS A 25 -4.945 12.406 -9.240 1.00 41.15 H new ATOM 0 HD2 LYS A 25 -6.302 10.469 -8.858 1.00 51.03 H new ATOM 0 HD3 LYS A 25 -5.091 9.390 -9.522 1.00 51.03 H new ATOM 0 HE2 LYS A 25 -5.121 9.265 -7.066 1.00 21.55 H new ATOM 0 HE3 LYS A 25 -3.578 9.861 -7.644 1.00 21.55 H new ATOM 0 HZ1 LYS A 25 -4.501 11.088 -5.721 1.00 22.42 H new ATOM 0 HZ2 LYS A 25 -4.172 12.078 -7.061 1.00 22.42 H new ATOM 0 HZ3 LYS A 25 -5.772 11.633 -6.707 1.00 22.42 H new ATOM 131 N GLY A 26 -5.209 9.304 -13.908 1.00 60.11 N ATOM 132 CA GLY A 26 -5.775 9.346 -15.246 1.00 61.50 C ATOM 133 C GLY A 26 -4.933 8.635 -16.291 1.00 42.42 C ATOM 134 O GLY A 26 -5.473 8.075 -17.249 1.00 51.41 O ATOM 0 H GLY A 26 -5.323 8.414 -13.422 1.00 60.11 H new ATOM 0 HA2 GLY A 26 -6.767 8.896 -15.225 1.00 61.50 H new ATOM 0 HA3 GLY A 26 -5.904 10.387 -15.543 1.00 61.50 H new ATOM 138 N LEU A 27 -3.616 8.648 -16.112 1.00 32.21 N ATOM 139 CA LEU A 27 -2.704 8.069 -17.095 1.00 21.24 C ATOM 140 C LEU A 27 -2.893 6.561 -17.197 1.00 31.40 C ATOM 141 O LEU A 27 -3.210 5.897 -16.213 1.00 74.11 O ATOM 142 CB LEU A 27 -1.239 8.380 -16.753 1.00 2.31 C ATOM 143 CG LEU A 27 -0.822 9.850 -16.868 1.00 64.00 C ATOM 144 CD1 LEU A 27 -1.307 10.654 -15.672 1.00 61.21 C ATOM 145 CD2 LEU A 27 0.686 9.962 -17.014 1.00 44.43 C ATOM 0 H LEU A 27 -3.156 9.052 -15.297 1.00 32.21 H new ATOM 0 HA LEU A 27 -2.942 8.523 -18.057 1.00 21.24 H new ATOM 0 HB2 LEU A 27 -1.045 8.046 -15.734 1.00 2.31 H new ATOM 0 HB3 LEU A 27 -0.600 7.789 -17.409 1.00 2.31 H new ATOM 0 HG LEU A 27 -1.290 10.266 -17.760 1.00 64.00 H new ATOM 0 HD11 LEU A 27 -0.996 11.693 -15.782 1.00 61.21 H new ATOM 0 HD12 LEU A 27 -2.394 10.604 -15.617 1.00 61.21 H new ATOM 0 HD13 LEU A 27 -0.879 10.242 -14.758 1.00 61.21 H new ATOM 0 HD21 LEU A 27 0.967 11.012 -17.095 1.00 44.43 H new ATOM 0 HD22 LEU A 27 1.170 9.523 -16.141 1.00 44.43 H new ATOM 0 HD23 LEU A 27 1.005 9.431 -17.911 1.00 44.43 H new ATOM 157 N ASP A 28 -2.712 6.033 -18.399 1.00 51.01 N ATOM 158 CA ASP A 28 -2.808 4.596 -18.627 1.00 35.45 C ATOM 159 C ASP A 28 -1.404 3.987 -18.650 1.00 64.12 C ATOM 160 O ASP A 28 -0.416 4.710 -18.508 1.00 73.11 O ATOM 161 CB ASP A 28 -3.552 4.318 -19.942 1.00 50.43 C ATOM 162 CG ASP A 28 -4.010 2.873 -20.072 1.00 32.34 C ATOM 163 OD1 ASP A 28 -5.120 2.549 -19.603 1.00 21.14 O ATOM 164 OD2 ASP A 28 -3.268 2.056 -20.657 1.00 33.00 O ATOM 0 H ASP A 28 -2.497 6.578 -19.234 1.00 51.01 H new ATOM 0 HA ASP A 28 -3.373 4.135 -17.817 1.00 35.45 H new ATOM 0 HB2 ASP A 28 -4.419 4.975 -20.009 1.00 50.43 H new ATOM 0 HB3 ASP A 28 -2.900 4.564 -20.781 1.00 50.43 H new ATOM 169 N GLN A 29 -1.318 2.675 -18.844 1.00 0.24 N ATOM 170 CA GLN A 29 -0.048 1.949 -18.788 1.00 43.51 C ATOM 171 C GLN A 29 0.966 2.553 -19.764 1.00 0.11 C ATOM 172 O GLN A 29 2.108 2.825 -19.402 1.00 74.24 O ATOM 173 CB GLN A 29 -0.294 0.474 -19.128 1.00 73.41 C ATOM 174 CG GLN A 29 0.644 -0.514 -18.442 1.00 22.22 C ATOM 175 CD GLN A 29 2.109 -0.275 -18.746 1.00 75.22 C ATOM 176 OE1 GLN A 29 2.803 0.417 -18.005 1.00 0.11 O ATOM 177 NE2 GLN A 29 2.585 -0.838 -19.847 1.00 14.00 N ATOM 0 H GLN A 29 -2.124 2.083 -19.044 1.00 0.24 H new ATOM 0 HA GLN A 29 0.362 2.029 -17.781 1.00 43.51 H new ATOM 0 HB2 GLN A 29 -1.320 0.222 -18.861 1.00 73.41 H new ATOM 0 HB3 GLN A 29 -0.205 0.346 -20.207 1.00 73.41 H new ATOM 0 HG2 GLN A 29 0.492 -0.457 -17.364 1.00 22.22 H new ATOM 0 HG3 GLN A 29 0.379 -1.526 -18.749 1.00 22.22 H new ATOM 0 HE21 GLN A 29 1.974 -1.405 -20.435 1.00 14.00 H new ATOM 0 HE22 GLN A 29 3.562 -0.704 -20.107 1.00 14.00 H new ATOM 186 N GLU A 30 0.523 2.788 -20.993 1.00 41.04 N ATOM 187 CA GLU A 30 1.393 3.316 -22.043 1.00 51.03 C ATOM 188 C GLU A 30 2.001 4.671 -21.666 1.00 51.54 C ATOM 189 O GLU A 30 3.112 4.995 -22.083 1.00 35.31 O ATOM 190 CB GLU A 30 0.618 3.431 -23.353 1.00 2.22 C ATOM 191 CG GLU A 30 -0.775 4.013 -23.184 1.00 54.32 C ATOM 192 CD GLU A 30 -1.473 4.225 -24.506 1.00 43.32 C ATOM 193 OE1 GLU A 30 -1.746 3.226 -25.206 1.00 1.34 O ATOM 194 OE2 GLU A 30 -1.736 5.393 -24.861 1.00 33.22 O ATOM 0 H GLU A 30 -0.438 2.621 -21.290 1.00 41.04 H new ATOM 0 HA GLU A 30 2.219 2.616 -22.167 1.00 51.03 H new ATOM 0 HB2 GLU A 30 1.182 4.055 -24.046 1.00 2.22 H new ATOM 0 HB3 GLU A 30 0.538 2.443 -23.806 1.00 2.22 H new ATOM 0 HG2 GLU A 30 -1.372 3.345 -22.564 1.00 54.32 H new ATOM 0 HG3 GLU A 30 -0.707 4.964 -22.655 1.00 54.32 H new ATOM 201 N GLN A 31 1.272 5.457 -20.885 1.00 40.34 N ATOM 202 CA GLN A 31 1.767 6.754 -20.439 1.00 61.24 C ATOM 203 C GLN A 31 2.589 6.606 -19.163 1.00 11.34 C ATOM 204 O GLN A 31 3.546 7.345 -18.936 1.00 52.32 O ATOM 205 CB GLN A 31 0.609 7.731 -20.218 1.00 60.52 C ATOM 206 CG GLN A 31 0.229 8.528 -21.462 1.00 41.24 C ATOM 207 CD GLN A 31 -0.120 7.658 -22.655 1.00 41.44 C ATOM 208 OE1 GLN A 31 0.747 7.292 -23.445 1.00 64.42 O ATOM 209 NE2 GLN A 31 -1.391 7.331 -22.799 1.00 32.43 N ATOM 0 H GLN A 31 0.339 5.221 -20.548 1.00 40.34 H new ATOM 0 HA GLN A 31 2.411 7.157 -21.220 1.00 61.24 H new ATOM 0 HB2 GLN A 31 -0.263 7.174 -19.874 1.00 60.52 H new ATOM 0 HB3 GLN A 31 0.878 8.425 -19.422 1.00 60.52 H new ATOM 0 HG2 GLN A 31 -0.622 9.168 -21.228 1.00 41.24 H new ATOM 0 HG3 GLN A 31 1.057 9.184 -21.731 1.00 41.24 H new ATOM 0 HE21 GLN A 31 -2.081 7.655 -22.121 1.00 32.43 H new ATOM 0 HE22 GLN A 31 -1.683 6.754 -23.588 1.00 32.43 H new ATOM 218 N ALA A 32 2.214 5.632 -18.343 1.00 74.44 N ATOM 219 CA ALA A 32 2.929 5.340 -17.105 1.00 1.34 C ATOM 220 C ALA A 32 4.310 4.760 -17.398 1.00 23.11 C ATOM 221 O ALA A 32 5.188 4.767 -16.537 1.00 0.43 O ATOM 222 CB ALA A 32 2.122 4.384 -16.240 1.00 10.14 C ATOM 0 H ALA A 32 1.412 5.026 -18.515 1.00 74.44 H new ATOM 0 HA ALA A 32 3.063 6.274 -16.560 1.00 1.34 H new ATOM 0 HB1 ALA A 32 2.669 4.176 -15.320 1.00 10.14 H new ATOM 0 HB2 ALA A 32 1.161 4.837 -15.996 1.00 10.14 H new ATOM 0 HB3 ALA A 32 1.957 3.453 -16.783 1.00 10.14 H new ATOM 228 N ASN A 33 4.481 4.251 -18.614 1.00 31.11 N ATOM 229 CA ASN A 33 5.763 3.722 -19.081 1.00 53.31 C ATOM 230 C ASN A 33 6.893 4.730 -18.862 1.00 13.12 C ATOM 231 O ASN A 33 7.957 4.385 -18.346 1.00 52.32 O ATOM 232 CB ASN A 33 5.661 3.370 -20.569 1.00 11.31 C ATOM 233 CG ASN A 33 6.964 2.850 -21.147 1.00 72.24 C ATOM 234 OD1 ASN A 33 7.753 2.203 -20.460 1.00 0.24 O ATOM 235 ND2 ASN A 33 7.190 3.121 -22.424 1.00 61.14 N ATOM 0 H ASN A 33 3.735 4.192 -19.307 1.00 31.11 H new ATOM 0 HA ASN A 33 5.994 2.826 -18.505 1.00 53.31 H new ATOM 0 HB2 ASN A 33 4.884 2.618 -20.706 1.00 11.31 H new ATOM 0 HB3 ASN A 33 5.351 4.255 -21.125 1.00 11.31 H new ATOM 0 HD21 ASN A 33 8.044 2.790 -22.872 1.00 61.14 H new ATOM 0 HD22 ASN A 33 6.510 3.661 -22.959 1.00 61.14 H new ATOM 242 N GLU A 34 6.640 5.981 -19.231 1.00 52.22 N ATOM 243 CA GLU A 34 7.629 7.046 -19.088 1.00 70.43 C ATOM 244 C GLU A 34 7.959 7.276 -17.613 1.00 54.34 C ATOM 245 O GLU A 34 9.062 7.693 -17.262 1.00 10.34 O ATOM 246 CB GLU A 34 7.091 8.335 -19.716 1.00 54.32 C ATOM 247 CG GLU A 34 8.096 9.473 -19.761 1.00 60.53 C ATOM 248 CD GLU A 34 9.310 9.151 -20.607 1.00 23.31 C ATOM 249 OE1 GLU A 34 9.147 8.915 -21.819 1.00 71.03 O ATOM 250 OE2 GLU A 34 10.436 9.140 -20.065 1.00 21.13 O ATOM 0 H GLU A 34 5.753 6.285 -19.634 1.00 52.22 H new ATOM 0 HA GLU A 34 8.544 6.750 -19.602 1.00 70.43 H new ATOM 0 HB2 GLU A 34 6.758 8.119 -20.731 1.00 54.32 H new ATOM 0 HB3 GLU A 34 6.215 8.661 -19.155 1.00 54.32 H new ATOM 0 HG2 GLU A 34 7.610 10.365 -20.156 1.00 60.53 H new ATOM 0 HG3 GLU A 34 8.418 9.708 -18.746 1.00 60.53 H new ATOM 257 N VAL A 35 6.995 6.974 -16.758 1.00 20.12 N ATOM 258 CA VAL A 35 7.141 7.180 -15.328 1.00 71.13 C ATOM 259 C VAL A 35 7.863 6.001 -14.685 1.00 62.03 C ATOM 260 O VAL A 35 8.869 6.181 -14.004 1.00 70.24 O ATOM 261 CB VAL A 35 5.766 7.371 -14.653 1.00 42.43 C ATOM 262 CG1 VAL A 35 5.926 7.677 -13.172 1.00 34.35 C ATOM 263 CG2 VAL A 35 4.982 8.473 -15.349 1.00 61.03 C ATOM 0 H VAL A 35 6.095 6.582 -17.034 1.00 20.12 H new ATOM 0 HA VAL A 35 7.733 8.084 -15.184 1.00 71.13 H new ATOM 0 HB VAL A 35 5.208 6.439 -14.745 1.00 42.43 H new ATOM 0 HG11 VAL A 35 4.943 7.807 -12.719 1.00 34.35 H new ATOM 0 HG12 VAL A 35 6.444 6.851 -12.684 1.00 34.35 H new ATOM 0 HG13 VAL A 35 6.506 8.592 -13.050 1.00 34.35 H new ATOM 0 HG21 VAL A 35 4.015 8.595 -14.861 1.00 61.03 H new ATOM 0 HG22 VAL A 35 5.539 9.408 -15.291 1.00 61.03 H new ATOM 0 HG23 VAL A 35 4.830 8.206 -16.395 1.00 61.03 H new ATOM 273 N ILE A 36 7.364 4.790 -14.930 1.00 22.44 N ATOM 274 CA ILE A 36 7.914 3.586 -14.306 1.00 21.21 C ATOM 275 C ILE A 36 9.383 3.392 -14.680 1.00 23.52 C ATOM 276 O ILE A 36 10.152 2.788 -13.929 1.00 1.04 O ATOM 277 CB ILE A 36 7.104 2.318 -14.682 1.00 0.20 C ATOM 278 CG1 ILE A 36 7.604 1.104 -13.890 1.00 13.01 C ATOM 279 CG2 ILE A 36 7.179 2.045 -16.177 1.00 30.03 C ATOM 280 CD1 ILE A 36 6.813 -0.163 -14.143 1.00 20.40 C ATOM 0 H ILE A 36 6.579 4.616 -15.557 1.00 22.44 H new ATOM 0 HA ILE A 36 7.840 3.730 -13.228 1.00 21.21 H new ATOM 0 HB ILE A 36 6.061 2.497 -14.422 1.00 0.20 H new ATOM 0 HG12 ILE A 36 8.649 0.924 -14.141 1.00 13.01 H new ATOM 0 HG13 ILE A 36 7.568 1.337 -12.826 1.00 13.01 H new ATOM 0 HG21 ILE A 36 6.602 1.151 -16.413 1.00 30.03 H new ATOM 0 HG22 ILE A 36 6.770 2.895 -16.723 1.00 30.03 H new ATOM 0 HG23 ILE A 36 8.219 1.894 -16.468 1.00 30.03 H new ATOM 0 HD11 ILE A 36 7.228 -0.976 -13.547 1.00 20.40 H new ATOM 0 HD12 ILE A 36 5.771 -0.003 -13.864 1.00 20.40 H new ATOM 0 HD13 ILE A 36 6.870 -0.423 -15.200 1.00 20.40 H new ATOM 292 N ALA A 37 9.768 3.930 -15.832 1.00 22.53 N ATOM 293 CA ALA A 37 11.145 3.850 -16.294 1.00 3.41 C ATOM 294 C ALA A 37 12.107 4.447 -15.272 1.00 2.31 C ATOM 295 O ALA A 37 13.168 3.881 -15.007 1.00 72.43 O ATOM 296 CB ALA A 37 11.296 4.557 -17.631 1.00 70.12 C ATOM 0 H ALA A 37 9.141 4.428 -16.464 1.00 22.53 H new ATOM 0 HA ALA A 37 11.395 2.796 -16.419 1.00 3.41 H new ATOM 0 HB1 ALA A 37 12.332 4.489 -17.964 1.00 70.12 H new ATOM 0 HB2 ALA A 37 10.646 4.085 -18.368 1.00 70.12 H new ATOM 0 HB3 ALA A 37 11.019 5.605 -17.522 1.00 70.12 H new ATOM 302 N VAL A 38 11.726 5.569 -14.671 1.00 45.24 N ATOM 303 CA VAL A 38 12.610 6.255 -13.741 1.00 31.24 C ATOM 304 C VAL A 38 12.637 5.536 -12.388 1.00 54.30 C ATOM 305 O VAL A 38 13.634 5.586 -11.666 1.00 75.02 O ATOM 306 CB VAL A 38 12.228 7.749 -13.562 1.00 51.51 C ATOM 307 CG1 VAL A 38 11.001 7.923 -12.678 1.00 74.02 C ATOM 308 CG2 VAL A 38 13.407 8.544 -13.017 1.00 43.14 C ATOM 0 H VAL A 38 10.821 6.018 -14.810 1.00 45.24 H new ATOM 0 HA VAL A 38 13.611 6.229 -14.171 1.00 31.24 H new ATOM 0 HB VAL A 38 11.972 8.139 -14.547 1.00 51.51 H new ATOM 0 HG11 VAL A 38 10.770 8.984 -12.580 1.00 74.02 H new ATOM 0 HG12 VAL A 38 10.153 7.407 -13.127 1.00 74.02 H new ATOM 0 HG13 VAL A 38 11.200 7.503 -11.692 1.00 74.02 H new ATOM 0 HG21 VAL A 38 13.118 9.588 -12.899 1.00 43.14 H new ATOM 0 HG22 VAL A 38 13.704 8.138 -12.050 1.00 43.14 H new ATOM 0 HG23 VAL A 38 14.244 8.475 -13.712 1.00 43.14 H new ATOM 318 N LEU A 39 11.550 4.843 -12.055 1.00 72.24 N ATOM 319 CA LEU A 39 11.509 4.041 -10.838 1.00 42.45 C ATOM 320 C LEU A 39 12.404 2.821 -10.999 1.00 44.50 C ATOM 321 O LEU A 39 13.239 2.531 -10.141 1.00 74.35 O ATOM 322 CB LEU A 39 10.079 3.595 -10.494 1.00 42.51 C ATOM 323 CG LEU A 39 9.148 4.670 -9.912 1.00 31.13 C ATOM 324 CD1 LEU A 39 9.817 5.410 -8.765 1.00 33.44 C ATOM 325 CD2 LEU A 39 8.698 5.643 -10.985 1.00 52.44 C ATOM 0 H LEU A 39 10.693 4.821 -12.607 1.00 72.24 H new ATOM 0 HA LEU A 39 11.869 4.662 -10.017 1.00 42.45 H new ATOM 0 HB2 LEU A 39 9.618 3.198 -11.399 1.00 42.51 H new ATOM 0 HB3 LEU A 39 10.140 2.773 -9.780 1.00 42.51 H new ATOM 0 HG LEU A 39 8.265 4.165 -9.521 1.00 31.13 H new ATOM 0 HD11 LEU A 39 9.136 6.165 -8.372 1.00 33.44 H new ATOM 0 HD12 LEU A 39 10.070 4.703 -7.975 1.00 33.44 H new ATOM 0 HD13 LEU A 39 10.725 5.893 -9.124 1.00 33.44 H new ATOM 0 HD21 LEU A 39 8.040 6.392 -10.544 1.00 52.44 H new ATOM 0 HD22 LEU A 39 9.569 6.135 -11.419 1.00 52.44 H new ATOM 0 HD23 LEU A 39 8.161 5.102 -11.764 1.00 52.44 H new ATOM 337 N GLN A 40 12.237 2.122 -12.116 1.00 23.44 N ATOM 338 CA GLN A 40 13.069 0.969 -12.435 1.00 21.24 C ATOM 339 C GLN A 40 14.539 1.378 -12.469 1.00 12.04 C ATOM 340 O GLN A 40 15.412 0.659 -11.979 1.00 12.50 O ATOM 341 CB GLN A 40 12.652 0.381 -13.784 1.00 1.24 C ATOM 342 CG GLN A 40 13.426 -0.867 -14.174 1.00 34.15 C ATOM 343 CD GLN A 40 12.998 -1.419 -15.518 1.00 4.31 C ATOM 344 OE1 GLN A 40 12.078 -2.233 -15.604 1.00 52.33 O ATOM 345 NE2 GLN A 40 13.672 -0.995 -16.574 1.00 15.13 N ATOM 0 H GLN A 40 11.529 2.336 -12.819 1.00 23.44 H new ATOM 0 HA GLN A 40 12.935 0.210 -11.664 1.00 21.24 H new ATOM 0 HB2 GLN A 40 11.589 0.143 -13.753 1.00 1.24 H new ATOM 0 HB3 GLN A 40 12.787 1.137 -14.557 1.00 1.24 H new ATOM 0 HG2 GLN A 40 14.491 -0.636 -14.202 1.00 34.15 H new ATOM 0 HG3 GLN A 40 13.286 -1.631 -13.410 1.00 34.15 H new ATOM 0 HE21 GLN A 40 14.428 -0.320 -16.459 1.00 15.13 H new ATOM 0 HE22 GLN A 40 13.436 -1.343 -17.503 1.00 15.13 H new ATOM 354 N MET A 41 14.787 2.556 -13.030 1.00 31.23 N ATOM 355 CA MET A 41 16.129 3.120 -13.127 1.00 41.11 C ATOM 356 C MET A 41 16.777 3.269 -11.749 1.00 62.31 C ATOM 357 O MET A 41 17.989 3.120 -11.604 1.00 60.24 O ATOM 358 CB MET A 41 16.059 4.482 -13.823 1.00 51.35 C ATOM 359 CG MET A 41 17.381 5.223 -13.875 1.00 31.14 C ATOM 360 SD MET A 41 17.217 6.850 -14.632 1.00 12.22 S ATOM 361 CE MET A 41 18.865 7.500 -14.384 1.00 41.20 C ATOM 0 H MET A 41 14.061 3.149 -13.432 1.00 31.23 H new ATOM 0 HA MET A 41 16.746 2.437 -13.710 1.00 41.11 H new ATOM 0 HB2 MET A 41 15.695 4.339 -14.841 1.00 51.35 H new ATOM 0 HB3 MET A 41 15.327 5.104 -13.307 1.00 51.35 H new ATOM 0 HG2 MET A 41 17.775 5.332 -12.865 1.00 31.14 H new ATOM 0 HG3 MET A 41 18.105 4.633 -14.438 1.00 31.14 H new ATOM 0 HE1 MET A 41 18.926 8.506 -14.800 1.00 41.20 H new ATOM 0 HE2 MET A 41 19.086 7.534 -13.317 1.00 41.20 H new ATOM 0 HE3 MET A 41 19.589 6.856 -14.884 1.00 41.20 H new ATOM 371 N HIS A 42 15.962 3.545 -10.738 1.00 74.02 N ATOM 372 CA HIS A 42 16.468 3.748 -9.383 1.00 45.23 C ATOM 373 C HIS A 42 16.453 2.455 -8.576 1.00 5.50 C ATOM 374 O HIS A 42 16.802 2.455 -7.396 1.00 42.23 O ATOM 375 CB HIS A 42 15.662 4.825 -8.651 1.00 55.41 C ATOM 376 CG HIS A 42 16.097 6.218 -8.975 1.00 1.33 C ATOM 377 ND1 HIS A 42 15.756 7.041 -9.991 1.00 33.30 N flip ATOM 378 CD2 HIS A 42 16.995 6.920 -8.203 1.00 61.30 C flip ATOM 379 CE1 HIS A 42 16.447 8.211 -9.814 1.00 42.34 C flip ATOM 380 NE2 HIS A 42 17.187 8.113 -8.728 1.00 61.43 N flip ATOM 0 H HIS A 42 14.950 3.634 -10.829 1.00 74.02 H new ATOM 0 HA HIS A 42 17.502 4.081 -9.476 1.00 45.23 H new ATOM 0 HB2 HIS A 42 14.608 4.714 -8.904 1.00 55.41 H new ATOM 0 HB3 HIS A 42 15.750 4.666 -7.576 1.00 55.41 H new ATOM 0 HD1 HIS A 42 15.106 6.831 -10.748 1.00 33.30 H new ATOM 0 HD2 HIS A 42 17.469 6.550 -7.306 1.00 61.30 H new ATOM 0 HE1 HIS A 42 16.394 9.074 -10.460 1.00 42.34 H new ATOM 389 N ASN A 43 16.034 1.362 -9.216 1.00 51.03 N ATOM 390 CA ASN A 43 16.002 0.040 -8.579 1.00 65.15 C ATOM 391 C ASN A 43 15.068 0.021 -7.373 1.00 14.23 C ATOM 392 O ASN A 43 15.169 -0.849 -6.506 1.00 70.22 O ATOM 393 CB ASN A 43 17.411 -0.404 -8.167 1.00 42.50 C ATOM 394 CG ASN A 43 18.268 -0.794 -9.357 1.00 64.03 C ATOM 395 OD1 ASN A 43 18.957 0.041 -9.951 1.00 52.35 O ATOM 396 ND2 ASN A 43 18.224 -2.067 -9.721 1.00 2.32 N ATOM 0 H ASN A 43 15.709 1.365 -10.183 1.00 51.03 H new ATOM 0 HA ASN A 43 15.616 -0.665 -9.315 1.00 65.15 H new ATOM 0 HB2 ASN A 43 17.898 0.404 -7.622 1.00 42.50 H new ATOM 0 HB3 ASN A 43 17.337 -1.250 -7.484 1.00 42.50 H new ATOM 0 HD21 ASN A 43 18.772 -2.389 -10.519 1.00 2.32 H new ATOM 0 HD22 ASN A 43 17.642 -2.726 -9.204 1.00 2.32 H new ATOM 403 N ILE A 44 14.147 0.972 -7.338 1.00 13.41 N ATOM 404 CA ILE A 44 13.172 1.063 -6.265 1.00 10.24 C ATOM 405 C ILE A 44 11.956 0.203 -6.602 1.00 13.41 C ATOM 406 O ILE A 44 11.665 -0.025 -7.780 1.00 1.03 O ATOM 407 CB ILE A 44 12.749 2.535 -6.020 1.00 54.32 C ATOM 408 CG1 ILE A 44 11.765 2.637 -4.849 1.00 74.24 C ATOM 409 CG2 ILE A 44 12.149 3.139 -7.278 1.00 13.02 C ATOM 410 CD1 ILE A 44 11.306 4.051 -4.555 1.00 64.52 C ATOM 0 H ILE A 44 14.055 1.698 -8.049 1.00 13.41 H new ATOM 0 HA ILE A 44 13.628 0.693 -5.347 1.00 10.24 H new ATOM 0 HB ILE A 44 13.643 3.102 -5.760 1.00 54.32 H new ATOM 0 HG12 ILE A 44 10.893 2.020 -5.065 1.00 74.24 H new ATOM 0 HG13 ILE A 44 12.234 2.224 -3.956 1.00 74.24 H new ATOM 0 HG21 ILE A 44 11.859 4.172 -7.083 1.00 13.02 H new ATOM 0 HG22 ILE A 44 12.886 3.114 -8.081 1.00 13.02 H new ATOM 0 HG23 ILE A 44 11.271 2.565 -7.574 1.00 13.02 H new ATOM 0 HD11 ILE A 44 10.612 4.041 -3.714 1.00 64.52 H new ATOM 0 HD12 ILE A 44 12.169 4.669 -4.306 1.00 64.52 H new ATOM 0 HD13 ILE A 44 10.807 4.461 -5.433 1.00 64.52 H new ATOM 422 N GLU A 45 11.287 -0.307 -5.571 1.00 2.24 N ATOM 423 CA GLU A 45 10.081 -1.109 -5.749 1.00 13.53 C ATOM 424 C GLU A 45 9.048 -0.353 -6.580 1.00 23.41 C ATOM 425 O GLU A 45 8.412 0.579 -6.096 1.00 54.30 O ATOM 426 CB GLU A 45 9.484 -1.472 -4.382 1.00 2.31 C ATOM 427 CG GLU A 45 8.129 -2.167 -4.459 1.00 32.41 C ATOM 428 CD GLU A 45 8.209 -3.581 -5.001 1.00 30.01 C ATOM 429 OE1 GLU A 45 8.699 -3.772 -6.133 1.00 52.32 O ATOM 430 OE2 GLU A 45 7.779 -4.511 -4.294 1.00 70.42 O ATOM 0 H GLU A 45 11.563 -0.177 -4.598 1.00 2.24 H new ATOM 0 HA GLU A 45 10.351 -2.023 -6.278 1.00 13.53 H new ATOM 0 HB2 GLU A 45 10.183 -2.120 -3.853 1.00 2.31 H new ATOM 0 HB3 GLU A 45 9.381 -0.563 -3.790 1.00 2.31 H new ATOM 0 HG2 GLU A 45 7.684 -2.191 -3.464 1.00 32.41 H new ATOM 0 HG3 GLU A 45 7.463 -1.580 -5.092 1.00 32.41 H new ATOM 437 N ALA A 46 8.902 -0.748 -7.834 1.00 60.20 N ATOM 438 CA ALA A 46 7.942 -0.119 -8.719 1.00 20.44 C ATOM 439 C ALA A 46 6.805 -1.079 -9.016 1.00 53.04 C ATOM 440 O ALA A 46 7.000 -2.112 -9.664 1.00 41.33 O ATOM 441 CB ALA A 46 8.613 0.331 -10.008 1.00 75.11 C ATOM 0 H ALA A 46 9.439 -1.503 -8.261 1.00 60.20 H new ATOM 0 HA ALA A 46 7.537 0.763 -8.224 1.00 20.44 H new ATOM 0 HB1 ALA A 46 7.875 0.800 -10.658 1.00 75.11 H new ATOM 0 HB2 ALA A 46 9.401 1.048 -9.777 1.00 75.11 H new ATOM 0 HB3 ALA A 46 9.045 -0.532 -10.514 1.00 75.11 H new ATOM 447 N ASN A 47 5.623 -0.742 -8.535 1.00 20.34 N ATOM 448 CA ASN A 47 4.455 -1.583 -8.720 1.00 14.12 C ATOM 449 C ASN A 47 3.392 -0.827 -9.511 1.00 54.41 C ATOM 450 O ASN A 47 3.199 0.372 -9.314 1.00 34.40 O ATOM 451 CB ASN A 47 3.903 -2.004 -7.357 1.00 0.04 C ATOM 452 CG ASN A 47 2.863 -3.103 -7.459 1.00 24.41 C ATOM 453 OD1 ASN A 47 3.071 -4.036 -8.375 1.00 71.42 O flip ATOM 454 ND2 ASN A 47 1.894 -3.126 -6.703 1.00 65.21 N flip ATOM 0 H ASN A 47 5.446 0.114 -8.010 1.00 20.34 H new ATOM 0 HA ASN A 47 4.737 -2.476 -9.278 1.00 14.12 H new ATOM 0 HB2 ASN A 47 4.724 -2.345 -6.727 1.00 0.04 H new ATOM 0 HB3 ASN A 47 3.462 -1.137 -6.865 1.00 0.04 H new ATOM 0 HD21 ASN A 47 1.770 -2.388 -6.010 1.00 65.21 H new ATOM 0 HD22 ASN A 47 1.214 -3.884 -6.768 1.00 65.21 H new ATOM 461 N LYS A 48 2.711 -1.519 -10.411 1.00 4.43 N ATOM 462 CA LYS A 48 1.725 -0.877 -11.270 1.00 14.23 C ATOM 463 C LYS A 48 0.316 -1.076 -10.724 1.00 44.31 C ATOM 464 O LYS A 48 -0.248 -2.166 -10.820 1.00 23.31 O ATOM 465 CB LYS A 48 1.826 -1.433 -12.693 1.00 71.05 C ATOM 466 CG LYS A 48 3.181 -1.186 -13.344 1.00 22.21 C ATOM 467 CD LYS A 48 3.323 -1.930 -14.665 1.00 45.33 C ATOM 468 CE LYS A 48 3.267 -3.438 -14.463 1.00 23.22 C ATOM 469 NZ LYS A 48 3.443 -4.192 -15.733 1.00 73.25 N ATOM 0 H LYS A 48 2.821 -2.521 -10.566 1.00 4.43 H new ATOM 0 HA LYS A 48 1.933 0.193 -11.291 1.00 14.23 H new ATOM 0 HB2 LYS A 48 1.632 -2.505 -12.671 1.00 71.05 H new ATOM 0 HB3 LYS A 48 1.048 -0.981 -13.308 1.00 71.05 H new ATOM 0 HG2 LYS A 48 3.312 -0.117 -13.514 1.00 22.21 H new ATOM 0 HG3 LYS A 48 3.973 -1.500 -12.664 1.00 22.21 H new ATOM 0 HD2 LYS A 48 2.528 -1.623 -15.344 1.00 45.33 H new ATOM 0 HD3 LYS A 48 4.268 -1.660 -15.137 1.00 45.33 H new ATOM 0 HE2 LYS A 48 4.043 -3.735 -13.758 1.00 23.22 H new ATOM 0 HE3 LYS A 48 2.310 -3.706 -14.015 1.00 23.22 H new ATOM 0 HZ1 LYS A 48 3.397 -5.213 -15.540 1.00 73.25 H new ATOM 0 HZ2 LYS A 48 2.688 -3.931 -16.399 1.00 73.25 H new ATOM 0 HZ3 LYS A 48 4.367 -3.960 -16.149 1.00 73.25 H new ATOM 483 N ILE A 49 -0.244 -0.025 -10.138 1.00 4.04 N ATOM 484 CA ILE A 49 -1.605 -0.082 -9.618 1.00 22.11 C ATOM 485 C ILE A 49 -2.606 0.340 -10.681 1.00 73.45 C ATOM 486 O ILE A 49 -2.504 1.427 -11.252 1.00 73.52 O ATOM 487 CB ILE A 49 -1.798 0.797 -8.363 1.00 12.01 C ATOM 488 CG1 ILE A 49 -1.146 2.170 -8.548 1.00 53.11 C ATOM 489 CG2 ILE A 49 -1.247 0.094 -7.135 1.00 12.53 C ATOM 490 CD1 ILE A 49 -1.365 3.111 -7.383 1.00 50.23 C ATOM 0 H ILE A 49 0.221 0.874 -10.011 1.00 4.04 H new ATOM 0 HA ILE A 49 -1.780 -1.119 -9.333 1.00 22.11 H new ATOM 0 HB ILE A 49 -2.867 0.955 -8.217 1.00 12.01 H new ATOM 0 HG12 ILE A 49 -0.075 2.036 -8.699 1.00 53.11 H new ATOM 0 HG13 ILE A 49 -1.540 2.630 -9.454 1.00 53.11 H new ATOM 0 HG21 ILE A 49 -1.390 0.726 -6.259 1.00 12.53 H new ATOM 0 HG22 ILE A 49 -1.771 -0.851 -6.991 1.00 12.53 H new ATOM 0 HG23 ILE A 49 -0.183 -0.099 -7.273 1.00 12.53 H new ATOM 0 HD11 ILE A 49 -0.874 4.063 -7.587 1.00 50.23 H new ATOM 0 HD12 ILE A 49 -2.433 3.276 -7.245 1.00 50.23 H new ATOM 0 HD13 ILE A 49 -0.945 2.673 -6.477 1.00 50.23 H new ATOM 502 N ASP A 50 -3.548 -0.540 -10.961 1.00 54.32 N ATOM 503 CA ASP A 50 -4.600 -0.263 -11.920 1.00 55.32 C ATOM 504 C ASP A 50 -5.932 -0.083 -11.206 1.00 44.11 C ATOM 505 O ASP A 50 -6.267 -0.832 -10.284 1.00 70.55 O ATOM 506 CB ASP A 50 -4.696 -1.392 -12.952 1.00 52.24 C ATOM 507 CG ASP A 50 -5.103 -2.718 -12.342 1.00 50.22 C ATOM 508 OD1 ASP A 50 -4.431 -3.181 -11.394 1.00 64.54 O ATOM 509 OD2 ASP A 50 -6.100 -3.305 -12.812 1.00 32.43 O ATOM 0 H ASP A 50 -3.606 -1.464 -10.532 1.00 54.32 H new ATOM 0 HA ASP A 50 -4.357 0.662 -12.442 1.00 55.32 H new ATOM 0 HB2 ASP A 50 -5.418 -1.115 -13.720 1.00 52.24 H new ATOM 0 HB3 ASP A 50 -3.732 -1.507 -13.448 1.00 52.24 H new ATOM 514 N SER A 51 -6.673 0.932 -11.613 1.00 3.21 N ATOM 515 CA SER A 51 -7.992 1.202 -11.059 1.00 13.15 C ATOM 516 C SER A 51 -8.831 1.969 -12.077 1.00 23.22 C ATOM 517 O SER A 51 -8.306 2.444 -13.085 1.00 41.02 O ATOM 518 CB SER A 51 -7.877 2.008 -9.762 1.00 61.23 C ATOM 519 OG SER A 51 -7.069 1.342 -8.809 1.00 23.54 O ATOM 0 H SER A 51 -6.381 1.591 -12.334 1.00 3.21 H new ATOM 0 HA SER A 51 -8.477 0.253 -10.833 1.00 13.15 H new ATOM 0 HB2 SER A 51 -7.454 2.989 -9.978 1.00 61.23 H new ATOM 0 HB3 SER A 51 -8.871 2.174 -9.346 1.00 61.23 H new ATOM 0 HG SER A 51 -6.822 0.457 -9.151 1.00 23.54 H new ATOM 525 N GLY A 52 -10.123 2.100 -11.813 1.00 51.31 N ATOM 526 CA GLY A 52 -11.000 2.807 -12.729 1.00 71.54 C ATOM 527 C GLY A 52 -10.984 4.303 -12.493 1.00 13.41 C ATOM 528 O GLY A 52 -11.047 5.094 -13.434 1.00 71.25 O ATOM 0 H GLY A 52 -10.582 1.730 -10.981 1.00 51.31 H new ATOM 0 HA2 GLY A 52 -10.696 2.599 -13.755 1.00 71.54 H new ATOM 0 HA3 GLY A 52 -12.018 2.434 -12.617 1.00 71.54 H new ATOM 532 N LYS A 53 -10.895 4.683 -11.228 1.00 51.13 N ATOM 533 CA LYS A 53 -10.868 6.088 -10.841 1.00 3.24 C ATOM 534 C LYS A 53 -9.467 6.667 -11.022 1.00 51.24 C ATOM 535 O LYS A 53 -9.299 7.852 -11.306 1.00 71.43 O ATOM 536 CB LYS A 53 -11.286 6.228 -9.376 1.00 32.25 C ATOM 537 CG LYS A 53 -11.440 7.664 -8.908 1.00 71.14 C ATOM 538 CD LYS A 53 -11.506 7.744 -7.393 1.00 0.22 C ATOM 539 CE LYS A 53 -10.155 7.436 -6.764 1.00 42.23 C ATOM 540 NZ LYS A 53 -10.217 7.415 -5.280 1.00 71.05 N ATOM 0 H LYS A 53 -10.840 4.033 -10.444 1.00 51.13 H new ATOM 0 HA LYS A 53 -11.563 6.636 -11.478 1.00 3.24 H new ATOM 0 HB2 LYS A 53 -12.231 5.706 -9.228 1.00 32.25 H new ATOM 0 HB3 LYS A 53 -10.546 5.731 -8.749 1.00 32.25 H new ATOM 0 HG2 LYS A 53 -10.602 8.259 -9.270 1.00 71.14 H new ATOM 0 HG3 LYS A 53 -12.345 8.094 -9.337 1.00 71.14 H new ATOM 0 HD2 LYS A 53 -11.831 8.740 -7.093 1.00 0.22 H new ATOM 0 HD3 LYS A 53 -12.251 7.041 -7.022 1.00 0.22 H new ATOM 0 HE2 LYS A 53 -9.800 6.470 -7.125 1.00 42.23 H new ATOM 0 HE3 LYS A 53 -9.428 8.183 -7.085 1.00 42.23 H new ATOM 0 HZ1 LYS A 53 -9.274 7.201 -4.896 1.00 71.05 H new ATOM 0 HZ2 LYS A 53 -10.530 8.344 -4.932 1.00 71.05 H new ATOM 0 HZ3 LYS A 53 -10.890 6.685 -4.971 1.00 71.05 H new ATOM 554 N LEU A 54 -8.468 5.813 -10.855 1.00 74.42 N ATOM 555 CA LEU A 54 -7.077 6.245 -10.863 1.00 0.44 C ATOM 556 C LEU A 54 -6.425 6.003 -12.224 1.00 61.33 C ATOM 557 O LEU A 54 -5.599 6.799 -12.675 1.00 0.45 O ATOM 558 CB LEU A 54 -6.319 5.511 -9.741 1.00 31.51 C ATOM 559 CG LEU A 54 -4.804 5.737 -9.663 1.00 22.14 C ATOM 560 CD1 LEU A 54 -4.337 5.629 -8.222 1.00 52.22 C ATOM 561 CD2 LEU A 54 -4.063 4.713 -10.514 1.00 11.32 C ATOM 0 H LEU A 54 -8.595 4.811 -10.712 1.00 74.42 H new ATOM 0 HA LEU A 54 -7.035 7.319 -10.683 1.00 0.44 H new ATOM 0 HB2 LEU A 54 -6.756 5.807 -8.787 1.00 31.51 H new ATOM 0 HB3 LEU A 54 -6.497 4.442 -9.855 1.00 31.51 H new ATOM 0 HG LEU A 54 -4.587 6.735 -10.044 1.00 22.14 H new ATOM 0 HD11 LEU A 54 -3.260 5.791 -8.175 1.00 52.22 H new ATOM 0 HD12 LEU A 54 -4.843 6.382 -7.618 1.00 52.22 H new ATOM 0 HD13 LEU A 54 -4.572 4.637 -7.837 1.00 52.22 H new ATOM 0 HD21 LEU A 54 -2.990 4.891 -10.445 1.00 11.32 H new ATOM 0 HD22 LEU A 54 -4.288 3.709 -10.154 1.00 11.32 H new ATOM 0 HD23 LEU A 54 -4.380 4.806 -11.553 1.00 11.32 H new ATOM 573 N GLY A 55 -6.810 4.919 -12.881 1.00 11.33 N ATOM 574 CA GLY A 55 -6.165 4.536 -14.120 1.00 71.53 C ATOM 575 C GLY A 55 -4.971 3.645 -13.861 1.00 31.42 C ATOM 576 O GLY A 55 -5.124 2.518 -13.385 1.00 11.11 O ATOM 0 H GLY A 55 -7.559 4.297 -12.578 1.00 11.33 H new ATOM 0 HA2 GLY A 55 -6.879 4.016 -14.759 1.00 71.53 H new ATOM 0 HA3 GLY A 55 -5.846 5.429 -14.658 1.00 71.53 H new ATOM 580 N TYR A 56 -3.788 4.151 -14.163 1.00 44.41 N ATOM 581 CA TYR A 56 -2.547 3.459 -13.857 1.00 30.43 C ATOM 582 C TYR A 56 -1.573 4.401 -13.172 1.00 10.13 C ATOM 583 O TYR A 56 -1.453 5.569 -13.546 1.00 13.13 O ATOM 584 CB TYR A 56 -1.907 2.889 -15.122 1.00 1.32 C ATOM 585 CG TYR A 56 -2.236 1.437 -15.378 1.00 71.43 C ATOM 586 CD1 TYR A 56 -1.509 0.429 -14.755 1.00 35.44 C ATOM 587 CD2 TYR A 56 -3.262 1.071 -16.240 1.00 12.25 C ATOM 588 CE1 TYR A 56 -1.796 -0.902 -14.984 1.00 42.32 C ATOM 589 CE2 TYR A 56 -3.555 -0.259 -16.475 1.00 24.34 C ATOM 590 CZ TYR A 56 -2.818 -1.241 -15.844 1.00 72.04 C ATOM 591 OH TYR A 56 -3.107 -2.567 -16.072 1.00 75.01 O ATOM 0 H TYR A 56 -3.660 5.051 -14.626 1.00 44.41 H new ATOM 0 HA TYR A 56 -2.783 2.633 -13.186 1.00 30.43 H new ATOM 0 HB2 TYR A 56 -2.231 3.480 -15.978 1.00 1.32 H new ATOM 0 HB3 TYR A 56 -0.825 2.998 -15.050 1.00 1.32 H new ATOM 0 HD1 TYR A 56 -0.707 0.691 -14.081 1.00 35.44 H new ATOM 0 HD2 TYR A 56 -3.840 1.838 -16.734 1.00 12.25 H new ATOM 0 HE1 TYR A 56 -1.223 -1.673 -14.492 1.00 42.32 H new ATOM 0 HE2 TYR A 56 -4.356 -0.528 -17.148 1.00 24.34 H new ATOM 0 HH TYR A 56 -3.855 -2.635 -16.702 1.00 75.01 H new ATOM 601 N SER A 57 -0.897 3.899 -12.155 1.00 10.13 N ATOM 602 CA SER A 57 0.117 4.670 -11.461 1.00 12.14 C ATOM 603 C SER A 57 1.210 3.770 -10.921 1.00 74.43 C ATOM 604 O SER A 57 1.055 2.550 -10.854 1.00 63.24 O ATOM 605 CB SER A 57 -0.499 5.472 -10.322 1.00 14.12 C ATOM 606 OG SER A 57 -1.346 6.479 -10.827 1.00 61.50 O ATOM 0 H SER A 57 -1.033 2.956 -11.790 1.00 10.13 H new ATOM 0 HA SER A 57 0.557 5.360 -12.181 1.00 12.14 H new ATOM 0 HB2 SER A 57 -1.064 4.809 -9.667 1.00 14.12 H new ATOM 0 HB3 SER A 57 0.289 5.921 -9.718 1.00 14.12 H new ATOM 0 HG SER A 57 -1.386 6.414 -11.804 1.00 61.50 H new ATOM 612 N ILE A 58 2.313 4.382 -10.537 1.00 62.12 N ATOM 613 CA ILE A 58 3.447 3.651 -10.022 1.00 55.22 C ATOM 614 C ILE A 58 3.490 3.771 -8.509 1.00 31.13 C ATOM 615 O ILE A 58 3.768 4.839 -7.970 1.00 45.21 O ATOM 616 CB ILE A 58 4.762 4.182 -10.620 1.00 13.55 C ATOM 617 CG1 ILE A 58 4.605 4.390 -12.131 1.00 2.42 C ATOM 618 CG2 ILE A 58 5.905 3.222 -10.324 1.00 70.54 C ATOM 619 CD1 ILE A 58 4.340 3.114 -12.906 1.00 33.11 C ATOM 0 H ILE A 58 2.445 5.393 -10.574 1.00 62.12 H new ATOM 0 HA ILE A 58 3.337 2.604 -10.305 1.00 55.22 H new ATOM 0 HB ILE A 58 4.997 5.142 -10.160 1.00 13.55 H new ATOM 0 HG12 ILE A 58 3.786 5.087 -12.308 1.00 2.42 H new ATOM 0 HG13 ILE A 58 5.510 4.857 -12.519 1.00 2.42 H new ATOM 0 HG21 ILE A 58 6.828 3.612 -10.753 1.00 70.54 H new ATOM 0 HG22 ILE A 58 6.022 3.118 -9.245 1.00 70.54 H new ATOM 0 HG23 ILE A 58 5.684 2.248 -10.761 1.00 70.54 H new ATOM 0 HD11 ILE A 58 4.241 3.346 -13.966 1.00 33.11 H new ATOM 0 HD12 ILE A 58 5.170 2.422 -12.762 1.00 33.11 H new ATOM 0 HD13 ILE A 58 3.418 2.655 -12.548 1.00 33.11 H new ATOM 631 N THR A 59 3.179 2.687 -7.830 1.00 44.44 N ATOM 632 CA THR A 59 3.187 2.676 -6.384 1.00 34.51 C ATOM 633 C THR A 59 4.462 2.013 -5.880 1.00 55.25 C ATOM 634 O THR A 59 5.059 1.185 -6.573 1.00 22.20 O ATOM 635 CB THR A 59 1.950 1.944 -5.825 1.00 2.32 C ATOM 636 OG1 THR A 59 1.907 2.051 -4.399 1.00 64.31 O ATOM 637 CG2 THR A 59 1.961 0.479 -6.217 1.00 61.12 C ATOM 0 H THR A 59 2.917 1.799 -8.259 1.00 44.44 H new ATOM 0 HA THR A 59 3.153 3.708 -6.034 1.00 34.51 H new ATOM 0 HB THR A 59 1.065 2.417 -6.252 1.00 2.32 H new ATOM 0 HG1 THR A 59 2.356 2.876 -4.119 1.00 64.31 H new ATOM 0 HG21 THR A 59 1.078 -0.013 -5.810 1.00 61.12 H new ATOM 0 HG22 THR A 59 1.956 0.393 -7.304 1.00 61.12 H new ATOM 0 HG23 THR A 59 2.857 0.003 -5.820 1.00 61.12 H new ATOM 645 N VAL A 60 4.883 2.388 -4.687 1.00 40.45 N ATOM 646 CA VAL A 60 6.102 1.854 -4.110 1.00 14.32 C ATOM 647 C VAL A 60 5.843 1.332 -2.706 1.00 53.12 C ATOM 648 O VAL A 60 4.740 1.479 -2.171 1.00 75.15 O ATOM 649 CB VAL A 60 7.229 2.908 -4.053 1.00 24.12 C ATOM 650 CG1 VAL A 60 7.526 3.472 -5.435 1.00 73.53 C ATOM 651 CG2 VAL A 60 6.874 4.027 -3.084 1.00 52.55 C ATOM 0 H VAL A 60 4.397 3.063 -4.097 1.00 40.45 H new ATOM 0 HA VAL A 60 6.425 1.039 -4.758 1.00 14.32 H new ATOM 0 HB VAL A 60 8.130 2.412 -3.691 1.00 24.12 H new ATOM 0 HG11 VAL A 60 8.324 4.211 -5.363 1.00 73.53 H new ATOM 0 HG12 VAL A 60 7.838 2.665 -6.098 1.00 73.53 H new ATOM 0 HG13 VAL A 60 6.629 3.944 -5.836 1.00 73.53 H new ATOM 0 HG21 VAL A 60 7.682 4.758 -3.060 1.00 52.55 H new ATOM 0 HG22 VAL A 60 5.955 4.513 -3.411 1.00 52.55 H new ATOM 0 HG23 VAL A 60 6.730 3.612 -2.086 1.00 52.55 H new ATOM 661 N ALA A 61 6.850 0.702 -2.126 1.00 44.12 N ATOM 662 CA ALA A 61 6.755 0.211 -0.762 1.00 54.42 C ATOM 663 C ALA A 61 6.632 1.374 0.221 1.00 61.34 C ATOM 664 O ALA A 61 7.159 2.459 -0.023 1.00 5.21 O ATOM 665 CB ALA A 61 7.968 -0.642 -0.425 1.00 64.21 C ATOM 0 H ALA A 61 7.745 0.518 -2.580 1.00 44.12 H new ATOM 0 HA ALA A 61 5.860 -0.405 -0.678 1.00 54.42 H new ATOM 0 HB1 ALA A 61 7.885 -1.004 0.600 1.00 64.21 H new ATOM 0 HB2 ALA A 61 8.017 -1.491 -1.107 1.00 64.21 H new ATOM 0 HB3 ALA A 61 8.873 -0.043 -0.526 1.00 64.21 H new ATOM 671 N GLU A 62 5.934 1.138 1.324 1.00 21.43 N ATOM 672 CA GLU A 62 5.743 2.147 2.368 1.00 50.42 C ATOM 673 C GLU A 62 7.071 2.788 2.831 1.00 52.14 C ATOM 674 O GLU A 62 7.139 4.010 2.975 1.00 64.22 O ATOM 675 CB GLU A 62 4.991 1.541 3.564 1.00 33.21 C ATOM 676 CG GLU A 62 3.486 1.367 3.349 1.00 4.41 C ATOM 677 CD GLU A 62 3.133 0.532 2.130 1.00 11.55 C ATOM 678 OE1 GLU A 62 3.792 -0.501 1.897 1.00 52.12 O ATOM 679 OE2 GLU A 62 2.195 0.915 1.387 1.00 43.25 O ATOM 0 H GLU A 62 5.483 0.245 1.524 1.00 21.43 H new ATOM 0 HA GLU A 62 5.144 2.947 1.932 1.00 50.42 H new ATOM 0 HB2 GLU A 62 5.426 0.569 3.795 1.00 33.21 H new ATOM 0 HB3 GLU A 62 5.149 2.176 4.435 1.00 33.21 H new ATOM 0 HG2 GLU A 62 3.053 0.901 4.234 1.00 4.41 H new ATOM 0 HG3 GLU A 62 3.027 2.350 3.250 1.00 4.41 H new ATOM 686 N PRO A 63 8.143 1.998 3.087 1.00 24.11 N ATOM 687 CA PRO A 63 9.454 2.551 3.471 1.00 71.01 C ATOM 688 C PRO A 63 10.077 3.461 2.403 1.00 24.00 C ATOM 689 O PRO A 63 11.049 4.164 2.675 1.00 64.52 O ATOM 690 CB PRO A 63 10.331 1.312 3.690 1.00 62.41 C ATOM 691 CG PRO A 63 9.626 0.204 2.988 1.00 4.23 C ATOM 692 CD PRO A 63 8.165 0.522 3.088 1.00 72.33 C ATOM 0 HA PRO A 63 9.359 3.189 4.350 1.00 71.01 H new ATOM 0 HB2 PRO A 63 11.332 1.461 3.284 1.00 62.41 H new ATOM 0 HB3 PRO A 63 10.447 1.095 4.752 1.00 62.41 H new ATOM 0 HG2 PRO A 63 9.941 0.137 1.947 1.00 4.23 H new ATOM 0 HG3 PRO A 63 9.850 -0.757 3.451 1.00 4.23 H new ATOM 0 HD2 PRO A 63 7.604 0.110 2.249 1.00 72.33 H new ATOM 0 HD3 PRO A 63 7.725 0.113 3.997 1.00 72.33 H new ATOM 700 N ASP A 64 9.517 3.459 1.198 1.00 75.41 N ATOM 701 CA ASP A 64 10.023 4.303 0.114 1.00 31.33 C ATOM 702 C ASP A 64 8.988 5.354 -0.273 1.00 30.10 C ATOM 703 O ASP A 64 9.025 5.898 -1.379 1.00 61.11 O ATOM 704 CB ASP A 64 10.379 3.461 -1.116 1.00 31.42 C ATOM 705 CG ASP A 64 11.548 2.528 -0.880 1.00 24.21 C ATOM 706 OD1 ASP A 64 12.666 3.019 -0.599 1.00 74.33 O ATOM 707 OD2 ASP A 64 11.363 1.299 -0.989 1.00 33.22 O ATOM 0 H ASP A 64 8.713 2.884 0.944 1.00 75.41 H new ATOM 0 HA ASP A 64 10.924 4.800 0.473 1.00 31.33 H new ATOM 0 HB2 ASP A 64 9.509 2.875 -1.412 1.00 31.42 H new ATOM 0 HB3 ASP A 64 10.614 4.125 -1.948 1.00 31.42 H new ATOM 712 N PHE A 65 8.084 5.649 0.660 1.00 21.31 N ATOM 713 CA PHE A 65 6.969 6.569 0.424 1.00 30.11 C ATOM 714 C PHE A 65 7.424 7.893 -0.195 1.00 45.34 C ATOM 715 O PHE A 65 6.988 8.255 -1.288 1.00 43.01 O ATOM 716 CB PHE A 65 6.231 6.838 1.743 1.00 62.12 C ATOM 717 CG PHE A 65 5.078 7.801 1.622 1.00 45.22 C ATOM 718 CD1 PHE A 65 3.850 7.376 1.147 1.00 31.03 C ATOM 719 CD2 PHE A 65 5.226 9.131 1.985 1.00 4.41 C ATOM 720 CE1 PHE A 65 2.791 8.257 1.034 1.00 1.02 C ATOM 721 CE2 PHE A 65 4.172 10.016 1.874 1.00 63.41 C ATOM 722 CZ PHE A 65 2.953 9.579 1.399 1.00 23.34 C ATOM 0 H PHE A 65 8.103 5.257 1.602 1.00 21.31 H new ATOM 0 HA PHE A 65 6.299 6.091 -0.290 1.00 30.11 H new ATOM 0 HB2 PHE A 65 5.860 5.892 2.138 1.00 62.12 H new ATOM 0 HB3 PHE A 65 6.942 7.230 2.470 1.00 62.12 H new ATOM 0 HD1 PHE A 65 3.717 6.343 0.861 1.00 31.03 H new ATOM 0 HD2 PHE A 65 6.177 9.479 2.359 1.00 4.41 H new ATOM 0 HE1 PHE A 65 1.838 7.912 0.661 1.00 1.02 H new ATOM 0 HE2 PHE A 65 4.302 11.050 2.159 1.00 63.41 H new ATOM 0 HZ PHE A 65 2.127 10.269 1.313 1.00 23.34 H new ATOM 732 N THR A 66 8.301 8.608 0.501 1.00 31.22 N ATOM 733 CA THR A 66 8.717 9.934 0.059 1.00 41.23 C ATOM 734 C THR A 66 9.617 9.856 -1.177 1.00 11.43 C ATOM 735 O THR A 66 9.699 10.807 -1.957 1.00 11.10 O ATOM 736 CB THR A 66 9.445 10.703 1.190 1.00 43.11 C ATOM 737 OG1 THR A 66 9.675 12.066 0.802 1.00 34.32 O ATOM 738 CG2 THR A 66 10.773 10.048 1.538 1.00 32.43 C ATOM 0 H THR A 66 8.736 8.294 1.369 1.00 31.22 H new ATOM 0 HA THR A 66 7.811 10.478 -0.206 1.00 41.23 H new ATOM 0 HB THR A 66 8.802 10.677 2.070 1.00 43.11 H new ATOM 0 HG1 THR A 66 10.134 12.539 1.527 1.00 34.32 H new ATOM 0 HG21 THR A 66 11.259 10.611 2.335 1.00 32.43 H new ATOM 0 HG22 THR A 66 10.598 9.025 1.872 1.00 32.43 H new ATOM 0 HG23 THR A 66 11.415 10.037 0.657 1.00 32.43 H new ATOM 746 N ALA A 67 10.262 8.710 -1.367 1.00 3.12 N ATOM 747 CA ALA A 67 11.203 8.535 -2.462 1.00 23.52 C ATOM 748 C ALA A 67 10.485 8.543 -3.804 1.00 63.13 C ATOM 749 O ALA A 67 10.941 9.175 -4.755 1.00 53.43 O ATOM 750 CB ALA A 67 11.980 7.242 -2.286 1.00 13.41 C ATOM 0 H ALA A 67 10.148 7.888 -0.774 1.00 3.12 H new ATOM 0 HA ALA A 67 11.902 9.371 -2.447 1.00 23.52 H new ATOM 0 HB1 ALA A 67 12.681 7.123 -3.112 1.00 13.41 H new ATOM 0 HB2 ALA A 67 12.530 7.273 -1.345 1.00 13.41 H new ATOM 0 HB3 ALA A 67 11.288 6.400 -2.274 1.00 13.41 H new ATOM 756 N ALA A 68 9.347 7.857 -3.861 1.00 33.52 N ATOM 757 CA ALA A 68 8.562 7.754 -5.089 1.00 74.32 C ATOM 758 C ALA A 68 8.271 9.126 -5.682 1.00 41.10 C ATOM 759 O ALA A 68 8.538 9.372 -6.855 1.00 53.43 O ATOM 760 CB ALA A 68 7.257 7.024 -4.822 1.00 50.23 C ATOM 0 H ALA A 68 8.945 7.361 -3.066 1.00 33.52 H new ATOM 0 HA ALA A 68 9.152 7.189 -5.810 1.00 74.32 H new ATOM 0 HB1 ALA A 68 6.683 6.955 -5.746 1.00 50.23 H new ATOM 0 HB2 ALA A 68 7.470 6.021 -4.452 1.00 50.23 H new ATOM 0 HB3 ALA A 68 6.680 7.571 -4.076 1.00 50.23 H new ATOM 766 N VAL A 69 7.747 10.020 -4.853 1.00 1.34 N ATOM 767 CA VAL A 69 7.375 11.357 -5.303 1.00 13.43 C ATOM 768 C VAL A 69 8.607 12.138 -5.760 1.00 75.02 C ATOM 769 O VAL A 69 8.546 12.913 -6.715 1.00 71.25 O ATOM 770 CB VAL A 69 6.652 12.145 -4.184 1.00 14.42 C ATOM 771 CG1 VAL A 69 6.153 13.487 -4.700 1.00 30.43 C ATOM 772 CG2 VAL A 69 5.503 11.328 -3.607 1.00 12.02 C ATOM 0 H VAL A 69 7.570 9.844 -3.864 1.00 1.34 H new ATOM 0 HA VAL A 69 6.693 11.238 -6.145 1.00 13.43 H new ATOM 0 HB VAL A 69 7.370 12.336 -3.386 1.00 14.42 H new ATOM 0 HG11 VAL A 69 5.649 14.022 -3.895 1.00 30.43 H new ATOM 0 HG12 VAL A 69 6.998 14.078 -5.054 1.00 30.43 H new ATOM 0 HG13 VAL A 69 5.455 13.324 -5.521 1.00 30.43 H new ATOM 0 HG21 VAL A 69 5.008 11.900 -2.822 1.00 12.02 H new ATOM 0 HG22 VAL A 69 4.787 11.100 -4.396 1.00 12.02 H new ATOM 0 HG23 VAL A 69 5.891 10.399 -3.189 1.00 12.02 H new ATOM 782 N TYR A 70 9.731 11.895 -5.098 1.00 34.11 N ATOM 783 CA TYR A 70 10.956 12.633 -5.373 1.00 64.22 C ATOM 784 C TYR A 70 11.596 12.189 -6.690 1.00 5.03 C ATOM 785 O TYR A 70 12.261 12.981 -7.361 1.00 51.45 O ATOM 786 CB TYR A 70 11.944 12.465 -4.218 1.00 33.22 C ATOM 787 CG TYR A 70 13.135 13.391 -4.304 1.00 12.01 C ATOM 788 CD1 TYR A 70 12.986 14.760 -4.121 1.00 73.34 C ATOM 789 CD2 TYR A 70 14.404 12.899 -4.571 1.00 50.12 C ATOM 790 CE1 TYR A 70 14.070 15.611 -4.201 1.00 61.33 C ATOM 791 CE2 TYR A 70 15.492 13.743 -4.652 1.00 34.01 C ATOM 792 CZ TYR A 70 15.320 15.098 -4.465 1.00 24.21 C ATOM 793 OH TYR A 70 16.402 15.943 -4.546 1.00 75.02 O ATOM 0 H TYR A 70 9.819 11.191 -4.365 1.00 34.11 H new ATOM 0 HA TYR A 70 10.696 13.687 -5.470 1.00 64.22 H new ATOM 0 HB2 TYR A 70 11.424 12.642 -3.277 1.00 33.22 H new ATOM 0 HB3 TYR A 70 12.296 11.434 -4.199 1.00 33.22 H new ATOM 0 HD1 TYR A 70 12.007 15.165 -3.913 1.00 73.34 H new ATOM 0 HD2 TYR A 70 14.542 11.838 -4.718 1.00 50.12 H new ATOM 0 HE1 TYR A 70 13.938 16.673 -4.057 1.00 61.33 H new ATOM 0 HE2 TYR A 70 16.474 13.344 -4.861 1.00 34.01 H new ATOM 0 HH TYR A 70 17.210 15.422 -4.737 1.00 75.02 H new ATOM 803 N TRP A 71 11.388 10.933 -7.066 1.00 4.54 N ATOM 804 CA TRP A 71 11.958 10.410 -8.305 1.00 32.52 C ATOM 805 C TRP A 71 11.172 10.904 -9.517 1.00 2.13 C ATOM 806 O TRP A 71 11.683 10.918 -10.637 1.00 72.30 O ATOM 807 CB TRP A 71 11.997 8.877 -8.295 1.00 34.15 C ATOM 808 CG TRP A 71 12.817 8.288 -7.181 1.00 3.34 C ATOM 809 CD1 TRP A 71 12.543 7.140 -6.492 1.00 13.13 C ATOM 810 CD2 TRP A 71 14.035 8.810 -6.620 1.00 74.15 C ATOM 811 NE1 TRP A 71 13.511 6.915 -5.542 1.00 13.10 N ATOM 812 CE2 TRP A 71 14.436 7.923 -5.601 1.00 35.30 C ATOM 813 CE3 TRP A 71 14.829 9.936 -6.877 1.00 61.42 C ATOM 814 CZ2 TRP A 71 15.586 8.129 -4.843 1.00 42.34 C ATOM 815 CZ3 TRP A 71 15.969 10.136 -6.124 1.00 5.23 C ATOM 816 CH2 TRP A 71 16.339 9.236 -5.120 1.00 34.23 C ATOM 0 H TRP A 71 10.833 10.261 -6.536 1.00 4.54 H new ATOM 0 HA TRP A 71 12.981 10.780 -8.376 1.00 32.52 H new ATOM 0 HB2 TRP A 71 10.977 8.499 -8.219 1.00 34.15 H new ATOM 0 HB3 TRP A 71 12.396 8.529 -9.248 1.00 34.15 H new ATOM 0 HD1 TRP A 71 11.690 6.502 -6.668 1.00 13.13 H new ATOM 0 HE1 TRP A 71 13.536 6.125 -4.897 1.00 13.10 H new ATOM 0 HE3 TRP A 71 14.554 10.636 -7.652 1.00 61.42 H new ATOM 0 HZ2 TRP A 71 15.873 7.439 -4.064 1.00 42.34 H new ATOM 0 HZ3 TRP A 71 16.585 11.002 -6.314 1.00 5.23 H new ATOM 0 HH2 TRP A 71 17.239 9.419 -4.551 1.00 34.23 H new ATOM 827 N ILE A 72 9.933 11.322 -9.285 1.00 14.40 N ATOM 828 CA ILE A 72 9.068 11.805 -10.360 1.00 52.21 C ATOM 829 C ILE A 72 9.270 13.307 -10.570 1.00 70.30 C ATOM 830 O ILE A 72 8.730 13.894 -11.506 1.00 40.31 O ATOM 831 CB ILE A 72 7.570 11.527 -10.058 1.00 73.25 C ATOM 832 CG1 ILE A 72 7.378 10.094 -9.559 1.00 74.44 C ATOM 833 CG2 ILE A 72 6.707 11.765 -11.294 1.00 52.12 C ATOM 834 CD1 ILE A 72 7.865 9.041 -10.530 1.00 5.41 C ATOM 0 H ILE A 72 9.502 11.337 -8.361 1.00 14.40 H new ATOM 0 HA ILE A 72 9.343 11.265 -11.266 1.00 52.21 H new ATOM 0 HB ILE A 72 7.255 12.220 -9.278 1.00 73.25 H new ATOM 0 HG12 ILE A 72 7.906 9.975 -8.613 1.00 74.44 H new ATOM 0 HG13 ILE A 72 6.320 9.928 -9.357 1.00 74.44 H new ATOM 0 HG21 ILE A 72 5.663 11.563 -11.053 1.00 52.12 H new ATOM 0 HG22 ILE A 72 6.811 12.801 -11.616 1.00 52.12 H new ATOM 0 HG23 ILE A 72 7.030 11.101 -12.096 1.00 52.12 H new ATOM 0 HD11 ILE A 72 7.696 8.051 -10.108 1.00 5.41 H new ATOM 0 HD12 ILE A 72 7.320 9.133 -11.470 1.00 5.41 H new ATOM 0 HD13 ILE A 72 8.930 9.180 -10.713 1.00 5.41 H new ATOM 846 N LYS A 73 10.076 13.912 -9.700 1.00 21.24 N ATOM 847 CA LYS A 73 10.269 15.364 -9.682 1.00 21.30 C ATOM 848 C LYS A 73 10.686 15.924 -11.048 1.00 51.20 C ATOM 849 O LYS A 73 10.406 17.086 -11.353 1.00 21.30 O ATOM 850 CB LYS A 73 11.315 15.743 -8.627 1.00 4.23 C ATOM 851 CG LYS A 73 11.526 17.246 -8.457 1.00 42.44 C ATOM 852 CD LYS A 73 10.524 17.878 -7.494 1.00 35.43 C ATOM 853 CE LYS A 73 9.085 17.732 -7.968 1.00 62.10 C ATOM 854 NZ LYS A 73 8.867 18.343 -9.306 1.00 0.15 N ATOM 0 H LYS A 73 10.612 13.414 -8.990 1.00 21.24 H new ATOM 0 HA LYS A 73 9.306 15.808 -9.431 1.00 21.30 H new ATOM 0 HB2 LYS A 73 11.015 15.320 -7.668 1.00 4.23 H new ATOM 0 HB3 LYS A 73 12.266 15.283 -8.895 1.00 4.23 H new ATOM 0 HG2 LYS A 73 12.537 17.428 -8.093 1.00 42.44 H new ATOM 0 HG3 LYS A 73 11.445 17.732 -9.429 1.00 42.44 H new ATOM 0 HD2 LYS A 73 10.628 17.416 -6.512 1.00 35.43 H new ATOM 0 HD3 LYS A 73 10.758 18.936 -7.375 1.00 35.43 H new ATOM 0 HE2 LYS A 73 8.823 16.675 -8.007 1.00 62.10 H new ATOM 0 HE3 LYS A 73 8.417 18.199 -7.244 1.00 62.10 H new ATOM 0 HZ1 LYS A 73 7.860 18.279 -9.557 1.00 0.15 H new ATOM 0 HZ2 LYS A 73 9.155 19.342 -9.283 1.00 0.15 H new ATOM 0 HZ3 LYS A 73 9.433 17.836 -10.016 1.00 0.15 H new ATOM 868 N THR A 74 11.339 15.104 -11.864 1.00 64.14 N ATOM 869 CA THR A 74 11.803 15.537 -13.175 1.00 55.55 C ATOM 870 C THR A 74 10.642 15.761 -14.147 1.00 54.14 C ATOM 871 O THR A 74 10.779 16.486 -15.135 1.00 61.13 O ATOM 872 CB THR A 74 12.787 14.516 -13.772 1.00 13.24 C ATOM 873 OG1 THR A 74 12.353 13.181 -13.462 1.00 54.31 O ATOM 874 CG2 THR A 74 14.192 14.741 -13.234 1.00 13.40 C ATOM 0 H THR A 74 11.559 14.134 -11.639 1.00 64.14 H new ATOM 0 HA THR A 74 12.314 16.489 -13.031 1.00 55.55 H new ATOM 0 HB THR A 74 12.807 14.648 -14.854 1.00 13.24 H new ATOM 0 HG1 THR A 74 12.982 12.535 -13.846 1.00 54.31 H new ATOM 0 HG21 THR A 74 14.870 14.008 -13.670 1.00 13.40 H new ATOM 0 HG22 THR A 74 14.526 15.745 -13.496 1.00 13.40 H new ATOM 0 HG23 THR A 74 14.188 14.632 -12.149 1.00 13.40 H new ATOM 882 N TYR A 75 9.500 15.143 -13.863 1.00 53.24 N ATOM 883 CA TYR A 75 8.317 15.299 -14.702 1.00 11.11 C ATOM 884 C TYR A 75 7.204 16.035 -13.963 1.00 4.51 C ATOM 885 O TYR A 75 6.579 16.942 -14.509 1.00 43.40 O ATOM 886 CB TYR A 75 7.807 13.936 -15.180 1.00 40.14 C ATOM 887 CG TYR A 75 8.617 13.345 -16.311 1.00 24.22 C ATOM 888 CD1 TYR A 75 8.593 13.920 -17.575 1.00 45.34 C ATOM 889 CD2 TYR A 75 9.394 12.210 -16.120 1.00 32.44 C ATOM 890 CE1 TYR A 75 9.328 13.388 -18.615 1.00 10.40 C ATOM 891 CE2 TYR A 75 10.132 11.670 -17.157 1.00 31.24 C ATOM 892 CZ TYR A 75 10.091 12.261 -18.404 1.00 71.11 C ATOM 893 OH TYR A 75 10.824 11.731 -19.443 1.00 33.21 O ATOM 0 H TYR A 75 9.369 14.530 -13.059 1.00 53.24 H new ATOM 0 HA TYR A 75 8.608 15.894 -15.567 1.00 11.11 H new ATOM 0 HB2 TYR A 75 7.812 13.241 -14.340 1.00 40.14 H new ATOM 0 HB3 TYR A 75 6.771 14.039 -15.502 1.00 40.14 H new ATOM 0 HD1 TYR A 75 7.989 14.799 -17.747 1.00 45.34 H new ATOM 0 HD2 TYR A 75 9.422 11.742 -15.147 1.00 32.44 H new ATOM 0 HE1 TYR A 75 9.305 13.853 -19.589 1.00 10.40 H new ATOM 0 HE2 TYR A 75 10.737 10.791 -16.992 1.00 31.24 H new ATOM 0 HH TYR A 75 10.840 10.754 -19.367 1.00 33.21 H new