USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot -109:sc= 1.1 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -4.54! C(o=-3.4!,f=-3.8!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -92:sc= 1.26 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 41 TYR OH : rot -177:sc= -1.06 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -4.26 K(o=-4.3,f=-5.5) USER MOD Single : A 65 LYS NZ :NH3+ 166:sc= -0.0914 (180deg=-0.349) USER MOD Single : A 66 GLN : amide:sc= -0.0682 K(o=-0.068,f=-0.68) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 HIS : no HD1:sc= -0.727 K(o=-0.73,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.548 6.197 -16.561 1.00 73.21 N ATOM 70 CA GLN A 25 6.810 6.591 -17.175 1.00 51.44 C ATOM 71 C GLN A 25 6.802 8.074 -17.532 1.00 13.32 C ATOM 72 O GLN A 25 7.848 8.722 -17.559 1.00 2.14 O ATOM 73 CB GLN A 25 7.075 5.755 -18.428 1.00 40.04 C ATOM 74 CG GLN A 25 6.171 6.109 -19.598 1.00 62.34 C ATOM 75 CD GLN A 25 6.411 5.227 -20.808 1.00 51.23 C ATOM 76 OE1 GLN A 25 7.133 5.604 -21.732 1.00 74.11 O ATOM 77 NE2 GLN A 25 5.805 4.045 -20.809 1.00 42.54 N ATOM 0 HA GLN A 25 7.607 6.414 -16.453 1.00 51.44 H new ATOM 0 HB2 GLN A 25 8.114 5.887 -18.730 1.00 40.04 H new ATOM 0 HB3 GLN A 25 6.945 4.700 -18.185 1.00 40.04 H new ATOM 0 HG2 GLN A 25 5.130 6.019 -19.288 1.00 62.34 H new ATOM 0 HG3 GLN A 25 6.332 7.151 -19.875 1.00 62.34 H new ATOM 0 HE21 GLN A 25 5.216 3.773 -20.022 1.00 42.54 H new ATOM 0 HE22 GLN A 25 5.929 3.409 -21.597 1.00 42.54 H new ATOM 86 N ASP A 26 5.615 8.605 -17.805 1.00 41.21 N ATOM 87 CA ASP A 26 5.470 10.012 -18.159 1.00 44.44 C ATOM 88 C ASP A 26 5.196 10.859 -16.921 1.00 3.35 C ATOM 89 O ASP A 26 4.297 11.701 -16.917 1.00 42.34 O ATOM 90 CB ASP A 26 4.341 10.191 -19.175 1.00 14.22 C ATOM 91 CG ASP A 26 4.499 11.452 -20.001 1.00 41.31 C ATOM 92 OD1 ASP A 26 5.284 11.430 -20.972 1.00 3.43 O ATOM 93 OD2 ASP A 26 3.838 12.462 -19.677 1.00 25.52 O ATOM 0 H ASP A 26 4.739 8.082 -17.788 1.00 41.21 H new ATOM 0 HA ASP A 26 6.406 10.347 -18.606 1.00 44.44 H new ATOM 0 HB2 ASP A 26 4.313 9.327 -19.839 1.00 14.22 H new ATOM 0 HB3 ASP A 26 3.386 10.221 -18.651 1.00 14.22 H new ATOM 98 N LEU A 27 5.976 10.630 -15.869 1.00 53.35 N ATOM 99 CA LEU A 27 5.817 11.371 -14.623 1.00 53.51 C ATOM 100 C LEU A 27 6.890 12.447 -14.489 1.00 13.25 C ATOM 101 O LEU A 27 8.082 12.145 -14.433 1.00 10.21 O ATOM 102 CB LEU A 27 5.881 10.419 -13.428 1.00 61.52 C ATOM 103 CG LEU A 27 6.024 11.074 -12.054 1.00 63.31 C ATOM 104 CD1 LEU A 27 4.769 10.853 -11.224 1.00 24.41 C ATOM 105 CD2 LEU A 27 7.248 10.531 -11.330 1.00 14.45 C ATOM 0 H LEU A 27 6.724 9.937 -15.855 1.00 53.35 H new ATOM 0 HA LEU A 27 4.841 11.857 -14.640 1.00 53.51 H new ATOM 0 HB2 LEU A 27 4.977 9.810 -13.426 1.00 61.52 H new ATOM 0 HB3 LEU A 27 6.722 9.741 -13.574 1.00 61.52 H new ATOM 0 HG LEU A 27 6.156 12.147 -12.195 1.00 63.31 H new ATOM 0 HD11 LEU A 27 4.889 11.326 -10.249 1.00 24.41 H new ATOM 0 HD12 LEU A 27 3.912 11.290 -11.736 1.00 24.41 H new ATOM 0 HD13 LEU A 27 4.605 9.784 -11.090 1.00 24.41 H new ATOM 0 HD21 LEU A 27 7.335 11.008 -10.354 1.00 14.45 H new ATOM 0 HD22 LEU A 27 7.145 9.454 -11.200 1.00 14.45 H new ATOM 0 HD23 LEU A 27 8.142 10.742 -11.917 1.00 14.45 H new ATOM 117 N ASP A 28 6.458 13.702 -14.435 1.00 1.42 N ATOM 118 CA ASP A 28 7.382 14.823 -14.303 1.00 55.41 C ATOM 119 C ASP A 28 8.408 14.556 -13.207 1.00 22.01 C ATOM 120 O ASP A 28 8.061 14.104 -12.115 1.00 43.32 O ATOM 121 CB ASP A 28 6.614 16.111 -13.997 1.00 62.43 C ATOM 122 CG ASP A 28 7.240 17.327 -14.651 1.00 22.03 C ATOM 123 OD1 ASP A 28 8.476 17.334 -14.831 1.00 62.23 O ATOM 124 OD2 ASP A 28 6.494 18.272 -14.982 1.00 62.34 O ATOM 0 H ASP A 28 5.475 13.969 -14.481 1.00 1.42 H new ATOM 0 HA ASP A 28 7.910 14.940 -15.249 1.00 55.41 H new ATOM 0 HB2 ASP A 28 5.585 16.007 -14.340 1.00 62.43 H new ATOM 0 HB3 ASP A 28 6.577 16.261 -12.918 1.00 62.43 H new ATOM 129 N ILE A 29 9.672 14.837 -13.506 1.00 20.41 N ATOM 130 CA ILE A 29 10.748 14.626 -12.546 1.00 4.21 C ATOM 131 C ILE A 29 10.513 15.430 -11.272 1.00 23.15 C ATOM 132 O ILE A 29 11.072 15.122 -10.219 1.00 72.42 O ATOM 133 CB ILE A 29 12.116 15.014 -13.139 1.00 53.12 C ATOM 134 CG1 ILE A 29 13.243 14.608 -12.188 1.00 32.34 C ATOM 135 CG2 ILE A 29 12.166 16.508 -13.421 1.00 41.30 C ATOM 136 CD1 ILE A 29 13.281 13.124 -11.895 1.00 13.25 C ATOM 0 H ILE A 29 9.976 15.211 -14.405 1.00 20.41 H new ATOM 0 HA ILE A 29 10.753 13.563 -12.307 1.00 4.21 H new ATOM 0 HB ILE A 29 12.251 14.481 -14.080 1.00 53.12 H new ATOM 0 HG12 ILE A 29 14.198 14.910 -12.619 1.00 32.34 H new ATOM 0 HG13 ILE A 29 13.130 15.153 -11.251 1.00 32.34 H new ATOM 0 HG21 ILE A 29 13.139 16.767 -13.840 1.00 41.30 H new ATOM 0 HG22 ILE A 29 11.383 16.770 -14.133 1.00 41.30 H new ATOM 0 HG23 ILE A 29 12.012 17.059 -12.493 1.00 41.30 H new ATOM 0 HD11 ILE A 29 14.105 12.908 -11.214 1.00 13.25 H new ATOM 0 HD12 ILE A 29 12.341 12.820 -11.435 1.00 13.25 H new ATOM 0 HD13 ILE A 29 13.425 12.573 -12.825 1.00 13.25 H new ATOM 148 N ALA A 30 9.681 16.461 -11.374 1.00 4.30 N ATOM 149 CA ALA A 30 9.369 17.307 -10.229 1.00 12.31 C ATOM 150 C ALA A 30 8.413 16.604 -9.271 1.00 71.14 C ATOM 151 O ALA A 30 8.502 16.772 -8.055 1.00 35.40 O ATOM 152 CB ALA A 30 8.775 18.628 -10.695 1.00 51.22 C ATOM 0 H ALA A 30 9.211 16.731 -12.238 1.00 4.30 H new ATOM 0 HA ALA A 30 10.297 17.507 -9.693 1.00 12.31 H new ATOM 0 HB1 ALA A 30 8.547 19.250 -9.829 1.00 51.22 H new ATOM 0 HB2 ALA A 30 9.492 19.144 -11.334 1.00 51.22 H new ATOM 0 HB3 ALA A 30 7.860 18.438 -11.256 1.00 51.22 H new ATOM 158 N VAL A 31 7.498 15.816 -9.828 1.00 2.20 N ATOM 159 CA VAL A 31 6.526 15.087 -9.023 1.00 75.12 C ATOM 160 C VAL A 31 7.173 13.896 -8.325 1.00 15.34 C ATOM 161 O VAL A 31 6.692 13.435 -7.290 1.00 34.42 O ATOM 162 CB VAL A 31 5.349 14.587 -9.882 1.00 34.22 C ATOM 163 CG1 VAL A 31 4.422 13.706 -9.057 1.00 42.33 C ATOM 164 CG2 VAL A 31 4.589 15.761 -10.480 1.00 10.54 C ATOM 0 H VAL A 31 7.410 15.667 -10.833 1.00 2.20 H new ATOM 0 HA VAL A 31 6.150 15.783 -8.273 1.00 75.12 H new ATOM 0 HB VAL A 31 5.748 13.988 -10.700 1.00 34.22 H new ATOM 0 HG11 VAL A 31 3.597 13.362 -9.680 1.00 42.33 H new ATOM 0 HG12 VAL A 31 4.976 12.846 -8.682 1.00 42.33 H new ATOM 0 HG13 VAL A 31 4.028 14.278 -8.217 1.00 42.33 H new ATOM 0 HG21 VAL A 31 3.761 15.389 -11.084 1.00 10.54 H new ATOM 0 HG22 VAL A 31 4.200 16.389 -9.678 1.00 10.54 H new ATOM 0 HG23 VAL A 31 5.260 16.348 -11.107 1.00 10.54 H new ATOM 174 N TRP A 32 8.265 13.404 -8.897 1.00 4.43 N ATOM 175 CA TRP A 32 8.980 12.267 -8.328 1.00 75.22 C ATOM 176 C TRP A 32 9.792 12.688 -7.109 1.00 10.22 C ATOM 177 O TRP A 32 9.677 12.092 -6.037 1.00 74.02 O ATOM 178 CB TRP A 32 9.899 11.640 -9.377 1.00 61.33 C ATOM 179 CG TRP A 32 10.400 10.281 -8.992 1.00 31.40 C ATOM 180 CD1 TRP A 32 9.645 9.176 -8.718 1.00 53.13 C ATOM 181 CD2 TRP A 32 11.767 9.883 -8.836 1.00 14.42 C ATOM 182 NE1 TRP A 32 10.460 8.116 -8.401 1.00 53.24 N ATOM 183 CE2 TRP A 32 11.766 8.524 -8.467 1.00 73.11 C ATOM 184 CE3 TRP A 32 12.991 10.543 -8.973 1.00 52.15 C ATOM 185 CZ2 TRP A 32 12.941 7.815 -8.234 1.00 44.41 C ATOM 186 CZ3 TRP A 32 14.157 9.839 -8.742 1.00 33.45 C ATOM 187 CH2 TRP A 32 14.126 8.486 -8.376 1.00 13.20 C ATOM 0 H TRP A 32 8.675 13.774 -9.754 1.00 4.43 H new ATOM 0 HA TRP A 32 8.244 11.528 -8.012 1.00 75.22 H new ATOM 0 HB2 TRP A 32 9.362 11.567 -10.323 1.00 61.33 H new ATOM 0 HB3 TRP A 32 10.751 12.299 -9.544 1.00 61.33 H new ATOM 0 HD1 TRP A 32 8.566 9.141 -8.746 1.00 53.13 H new ATOM 0 HE1 TRP A 32 10.144 7.178 -8.156 1.00 53.24 H new ATOM 0 HE3 TRP A 32 13.025 11.585 -9.255 1.00 52.15 H new ATOM 0 HZ2 TRP A 32 12.919 6.773 -7.951 1.00 44.41 H new ATOM 0 HZ3 TRP A 32 15.109 10.339 -8.845 1.00 33.45 H new ATOM 0 HH2 TRP A 32 15.055 7.963 -8.203 1.00 13.20 H new ATOM 198 N LEU A 33 10.613 13.719 -7.278 1.00 22.42 N ATOM 199 CA LEU A 33 11.445 14.220 -6.190 1.00 4.23 C ATOM 200 C LEU A 33 10.598 14.935 -5.141 1.00 65.43 C ATOM 201 O LEU A 33 10.998 15.056 -3.984 1.00 21.23 O ATOM 202 CB LEU A 33 12.513 15.171 -6.734 1.00 54.32 C ATOM 203 CG LEU A 33 13.723 14.513 -7.398 1.00 54.00 C ATOM 204 CD1 LEU A 33 14.065 15.217 -8.702 1.00 75.31 C ATOM 205 CD2 LEU A 33 14.918 14.521 -6.456 1.00 53.31 C ATOM 0 H LEU A 33 10.720 14.224 -8.158 1.00 22.42 H new ATOM 0 HA LEU A 33 11.933 13.368 -5.717 1.00 4.23 H new ATOM 0 HB2 LEU A 33 12.043 15.836 -7.459 1.00 54.32 H new ATOM 0 HB3 LEU A 33 12.868 15.794 -5.913 1.00 54.32 H new ATOM 0 HG LEU A 33 13.471 13.477 -7.624 1.00 54.00 H new ATOM 0 HD11 LEU A 33 14.929 14.735 -9.160 1.00 75.31 H new ATOM 0 HD12 LEU A 33 13.214 15.159 -9.381 1.00 75.31 H new ATOM 0 HD13 LEU A 33 14.298 16.263 -8.501 1.00 75.31 H new ATOM 0 HD21 LEU A 33 15.770 14.049 -6.945 1.00 53.31 H new ATOM 0 HD22 LEU A 33 15.171 15.549 -6.199 1.00 53.31 H new ATOM 0 HD23 LEU A 33 14.670 13.971 -5.549 1.00 53.31 H new ATOM 217 N ALA A 34 9.426 15.404 -5.555 1.00 30.01 N ATOM 218 CA ALA A 34 8.521 16.102 -4.651 1.00 13.33 C ATOM 219 C ALA A 34 8.060 15.188 -3.521 1.00 32.31 C ATOM 220 O ALA A 34 7.672 15.654 -2.449 1.00 23.11 O ATOM 221 CB ALA A 34 7.323 16.643 -5.417 1.00 35.20 C ATOM 0 H ALA A 34 9.081 15.313 -6.511 1.00 30.01 H new ATOM 0 HA ALA A 34 9.063 16.938 -4.208 1.00 13.33 H new ATOM 0 HB1 ALA A 34 6.655 17.162 -4.729 1.00 35.20 H new ATOM 0 HB2 ALA A 34 7.665 17.338 -6.184 1.00 35.20 H new ATOM 0 HB3 ALA A 34 6.789 15.817 -5.887 1.00 35.20 H new ATOM 227 N THR A 35 8.103 13.882 -3.767 1.00 63.04 N ATOM 228 CA THR A 35 7.688 12.902 -2.772 1.00 24.03 C ATOM 229 C THR A 35 8.657 12.869 -1.595 1.00 45.15 C ATOM 230 O THR A 35 8.289 12.485 -0.485 1.00 42.52 O ATOM 231 CB THR A 35 7.589 11.490 -3.380 1.00 43.31 C ATOM 232 OG1 THR A 35 8.885 11.043 -3.794 1.00 41.33 O ATOM 233 CG2 THR A 35 6.639 11.479 -4.568 1.00 64.33 C ATOM 0 H THR A 35 8.422 13.479 -4.648 1.00 63.04 H new ATOM 0 HA THR A 35 6.703 13.208 -2.420 1.00 24.03 H new ATOM 0 HB THR A 35 7.200 10.816 -2.617 1.00 43.31 H new ATOM 0 HG1 THR A 35 9.031 11.287 -4.732 1.00 41.33 H new ATOM 0 HG21 THR A 35 6.585 10.472 -4.981 1.00 64.33 H new ATOM 0 HG22 THR A 35 5.647 11.792 -4.243 1.00 64.33 H new ATOM 0 HG23 THR A 35 7.004 12.165 -5.332 1.00 64.33 H new ATOM 241 N VAL A 36 9.899 13.275 -1.846 1.00 35.54 N ATOM 242 CA VAL A 36 10.921 13.293 -0.806 1.00 52.22 C ATOM 243 C VAL A 36 11.270 14.722 -0.404 1.00 72.22 C ATOM 244 O VAL A 36 12.259 14.959 0.290 1.00 71.10 O ATOM 245 CB VAL A 36 12.202 12.573 -1.266 1.00 44.44 C ATOM 246 CG1 VAL A 36 11.977 11.071 -1.332 1.00 32.42 C ATOM 247 CG2 VAL A 36 12.660 13.111 -2.614 1.00 4.24 C ATOM 0 H VAL A 36 10.221 13.595 -2.759 1.00 35.54 H new ATOM 0 HA VAL A 36 10.507 12.767 0.054 1.00 52.22 H new ATOM 0 HB VAL A 36 12.988 12.766 -0.536 1.00 44.44 H new ATOM 0 HG11 VAL A 36 12.893 10.580 -1.659 1.00 32.42 H new ATOM 0 HG12 VAL A 36 11.699 10.701 -0.345 1.00 32.42 H new ATOM 0 HG13 VAL A 36 11.177 10.854 -2.039 1.00 32.42 H new ATOM 0 HG21 VAL A 36 13.566 12.591 -2.924 1.00 4.24 H new ATOM 0 HG22 VAL A 36 11.877 12.949 -3.355 1.00 4.24 H new ATOM 0 HG23 VAL A 36 12.865 14.178 -2.529 1.00 4.24 H new ATOM 257 N HIS A 37 10.451 15.672 -0.845 1.00 33.43 N ATOM 258 CA HIS A 37 10.672 17.078 -0.530 1.00 0.52 C ATOM 259 C HIS A 37 11.975 17.575 -1.149 1.00 1.23 C ATOM 260 O HIS A 37 12.763 18.261 -0.496 1.00 21.33 O ATOM 261 CB HIS A 37 10.702 17.285 0.985 1.00 51.32 C ATOM 262 CG HIS A 37 10.075 18.572 1.426 1.00 35.31 C ATOM 263 ND1 HIS A 37 10.691 19.797 1.286 1.00 65.11 N ATOM 264 CD2 HIS A 37 8.877 18.819 2.006 1.00 11.42 C ATOM 265 CE1 HIS A 37 9.901 20.742 1.762 1.00 3.42 C ATOM 266 NE2 HIS A 37 8.793 20.176 2.205 1.00 64.41 N ATOM 0 H HIS A 37 9.629 15.493 -1.421 1.00 33.43 H new ATOM 0 HA HIS A 37 9.847 17.653 -0.951 1.00 0.52 H new ATOM 0 HB2 HIS A 37 10.186 16.455 1.467 1.00 51.32 H new ATOM 0 HB3 HIS A 37 11.737 17.259 1.327 1.00 51.32 H new ATOM 0 HD2 HIS A 37 8.127 18.086 2.264 1.00 11.42 H new ATOM 0 HE1 HIS A 37 10.123 21.799 1.785 1.00 3.42 H new ATOM 0 HE2 HIS A 37 8.004 20.666 2.626 1.00 64.41 H new ATOM 274 N LEU A 38 12.196 17.225 -2.411 1.00 21.21 N ATOM 275 CA LEU A 38 13.404 17.634 -3.118 1.00 44.43 C ATOM 276 C LEU A 38 13.116 17.871 -4.597 1.00 73.03 C ATOM 277 O LEU A 38 13.995 17.714 -5.443 1.00 42.14 O ATOM 278 CB LEU A 38 14.495 16.573 -2.963 1.00 74.32 C ATOM 279 CG LEU A 38 14.961 16.294 -1.534 1.00 63.41 C ATOM 280 CD1 LEU A 38 15.615 14.923 -1.444 1.00 13.41 C ATOM 281 CD2 LEU A 38 15.922 17.377 -1.066 1.00 23.32 C ATOM 0 H LEU A 38 11.554 16.659 -2.966 1.00 21.21 H new ATOM 0 HA LEU A 38 13.751 18.570 -2.680 1.00 44.43 H new ATOM 0 HB2 LEU A 38 14.131 15.640 -3.394 1.00 74.32 H new ATOM 0 HB3 LEU A 38 15.359 16.880 -3.552 1.00 74.32 H new ATOM 0 HG LEU A 38 14.089 16.302 -0.880 1.00 63.41 H new ATOM 0 HD11 LEU A 38 15.940 14.742 -0.420 1.00 13.41 H new ATOM 0 HD12 LEU A 38 14.897 14.157 -1.738 1.00 13.41 H new ATOM 0 HD13 LEU A 38 16.477 14.887 -2.110 1.00 13.41 H new ATOM 0 HD21 LEU A 38 16.244 17.162 -0.047 1.00 23.32 H new ATOM 0 HD22 LEU A 38 16.791 17.401 -1.723 1.00 23.32 H new ATOM 0 HD23 LEU A 38 15.421 18.344 -1.092 1.00 23.32 H new ATOM 293 N GLU A 39 11.878 18.251 -4.900 1.00 43.11 N ATOM 294 CA GLU A 39 11.475 18.511 -6.277 1.00 61.32 C ATOM 295 C GLU A 39 12.375 19.563 -6.918 1.00 52.43 C ATOM 296 O GLU A 39 12.509 19.618 -8.140 1.00 60.03 O ATOM 297 CB GLU A 39 10.017 18.972 -6.327 1.00 31.42 C ATOM 298 CG GLU A 39 9.783 20.323 -5.672 1.00 60.22 C ATOM 299 CD GLU A 39 9.305 21.373 -6.656 1.00 60.23 C ATOM 300 OE1 GLU A 39 9.986 21.579 -7.682 1.00 60.13 O ATOM 301 OE2 GLU A 39 8.249 21.988 -6.400 1.00 0.34 O ATOM 0 H GLU A 39 11.138 18.385 -4.211 1.00 43.11 H new ATOM 0 HA GLU A 39 11.574 17.582 -6.839 1.00 61.32 H new ATOM 0 HB2 GLU A 39 9.696 19.022 -7.367 1.00 31.42 H new ATOM 0 HB3 GLU A 39 9.392 18.226 -5.836 1.00 31.42 H new ATOM 0 HG2 GLU A 39 9.046 20.214 -4.876 1.00 60.22 H new ATOM 0 HG3 GLU A 39 10.708 20.662 -5.206 1.00 60.22 H new ATOM 308 N GLN A 40 12.988 20.397 -6.084 1.00 14.00 N ATOM 309 CA GLN A 40 13.873 21.449 -6.569 1.00 63.23 C ATOM 310 C GLN A 40 15.013 20.862 -7.396 1.00 53.53 C ATOM 311 O GLN A 40 15.593 21.543 -8.242 1.00 42.22 O ATOM 312 CB GLN A 40 14.439 22.250 -5.396 1.00 1.15 C ATOM 313 CG GLN A 40 15.472 21.489 -4.581 1.00 22.32 C ATOM 314 CD GLN A 40 15.807 22.178 -3.273 1.00 22.33 C ATOM 315 OE1 GLN A 40 15.345 23.287 -3.006 1.00 13.31 O ATOM 316 NE2 GLN A 40 16.615 21.522 -2.448 1.00 22.11 N ATOM 0 H GLN A 40 12.888 20.364 -5.069 1.00 14.00 H new ATOM 0 HA GLN A 40 13.290 22.114 -7.206 1.00 63.23 H new ATOM 0 HB2 GLN A 40 14.892 23.165 -5.777 1.00 1.15 H new ATOM 0 HB3 GLN A 40 13.620 22.548 -4.742 1.00 1.15 H new ATOM 0 HG2 GLN A 40 15.099 20.486 -4.374 1.00 22.32 H new ATOM 0 HG3 GLN A 40 16.382 21.375 -5.170 1.00 22.32 H new ATOM 0 HE21 GLN A 40 16.975 20.604 -2.710 1.00 22.11 H new ATOM 0 HE22 GLN A 40 16.875 21.936 -1.553 1.00 22.11 H new ATOM 325 N TYR A 41 15.328 19.597 -7.146 1.00 71.40 N ATOM 326 CA TYR A 41 16.400 18.919 -7.866 1.00 1.44 C ATOM 327 C TYR A 41 15.969 18.576 -9.288 1.00 63.03 C ATOM 328 O TYR A 41 16.778 18.134 -10.104 1.00 33.32 O ATOM 329 CB TYR A 41 16.815 17.647 -7.125 1.00 61.23 C ATOM 330 CG TYR A 41 18.125 17.778 -6.382 1.00 44.43 C ATOM 331 CD1 TYR A 41 19.261 18.266 -7.017 1.00 71.12 C ATOM 332 CD2 TYR A 41 18.227 17.416 -5.045 1.00 3.13 C ATOM 333 CE1 TYR A 41 20.460 18.387 -6.342 1.00 41.04 C ATOM 334 CE2 TYR A 41 19.422 17.535 -4.361 1.00 41.35 C ATOM 335 CZ TYR A 41 20.536 18.021 -5.015 1.00 33.33 C ATOM 336 OH TYR A 41 21.728 18.141 -4.339 1.00 1.24 O ATOM 0 H TYR A 41 14.856 19.019 -6.450 1.00 71.40 H new ATOM 0 HA TYR A 41 17.253 19.595 -7.918 1.00 1.44 H new ATOM 0 HB2 TYR A 41 16.031 17.377 -6.417 1.00 61.23 H new ATOM 0 HB3 TYR A 41 16.894 16.829 -7.841 1.00 61.23 H new ATOM 0 HD1 TYR A 41 19.205 18.556 -8.056 1.00 71.12 H new ATOM 0 HD2 TYR A 41 17.357 17.035 -4.531 1.00 3.13 H new ATOM 0 HE1 TYR A 41 21.334 18.766 -6.851 1.00 41.04 H new ATOM 0 HE2 TYR A 41 19.484 17.249 -3.321 1.00 41.35 H new ATOM 0 HH TYR A 41 21.623 17.797 -3.427 1.00 1.24 H new ATOM 346 N ALA A 42 14.689 18.784 -9.578 1.00 61.03 N ATOM 347 CA ALA A 42 14.150 18.500 -10.902 1.00 72.33 C ATOM 348 C ALA A 42 14.823 19.361 -11.966 1.00 33.13 C ATOM 349 O ALA A 42 14.898 18.977 -13.133 1.00 21.41 O ATOM 350 CB ALA A 42 12.644 18.720 -10.917 1.00 63.53 C ATOM 0 H ALA A 42 14.006 19.148 -8.914 1.00 61.03 H new ATOM 0 HA ALA A 42 14.356 17.455 -11.134 1.00 72.33 H new ATOM 0 HB1 ALA A 42 12.255 18.504 -11.912 1.00 63.53 H new ATOM 0 HB2 ALA A 42 12.172 18.058 -10.191 1.00 63.53 H new ATOM 0 HB3 ALA A 42 12.425 19.756 -10.659 1.00 63.53 H new ATOM 356 N ASP A 43 15.309 20.527 -11.555 1.00 65.31 N ATOM 357 CA ASP A 43 15.977 21.443 -12.473 1.00 33.40 C ATOM 358 C ASP A 43 17.191 20.779 -13.116 1.00 54.10 C ATOM 359 O ASP A 43 17.204 20.516 -14.319 1.00 40.11 O ATOM 360 CB ASP A 43 16.405 22.714 -11.738 1.00 35.33 C ATOM 361 CG ASP A 43 15.921 23.973 -12.429 1.00 15.10 C ATOM 362 OD1 ASP A 43 16.329 24.210 -13.585 1.00 72.14 O ATOM 363 OD2 ASP A 43 15.133 24.722 -11.814 1.00 32.41 O ATOM 0 H ASP A 43 15.253 20.860 -10.593 1.00 65.31 H new ATOM 0 HA ASP A 43 15.271 21.708 -13.260 1.00 33.40 H new ATOM 0 HB2 ASP A 43 16.017 22.690 -10.720 1.00 35.33 H new ATOM 0 HB3 ASP A 43 17.492 22.739 -11.664 1.00 35.33 H new ATOM 368 N THR A 44 18.211 20.511 -12.306 1.00 54.34 N ATOM 369 CA THR A 44 19.430 19.881 -12.796 1.00 70.02 C ATOM 370 C THR A 44 19.122 18.574 -13.517 1.00 73.24 C ATOM 371 O THR A 44 19.818 18.194 -14.459 1.00 73.32 O ATOM 372 CB THR A 44 20.417 19.600 -11.648 1.00 24.02 C ATOM 373 OG1 THR A 44 21.587 18.950 -12.156 1.00 25.51 O ATOM 374 CG2 THR A 44 19.772 18.731 -10.579 1.00 75.02 C ATOM 0 H THR A 44 18.216 20.721 -11.308 1.00 54.34 H new ATOM 0 HA THR A 44 19.887 20.580 -13.496 1.00 70.02 H new ATOM 0 HB THR A 44 20.697 20.553 -11.199 1.00 24.02 H new ATOM 0 HG1 THR A 44 21.599 18.017 -11.856 1.00 25.51 H new ATOM 0 HG21 THR A 44 20.489 18.546 -9.779 1.00 75.02 H new ATOM 0 HG22 THR A 44 18.899 19.242 -10.173 1.00 75.02 H new ATOM 0 HG23 THR A 44 19.466 17.781 -11.018 1.00 75.02 H new ATOM 382 N PHE A 45 18.074 17.889 -13.070 1.00 41.51 N ATOM 383 CA PHE A 45 17.674 16.624 -13.673 1.00 73.43 C ATOM 384 C PHE A 45 17.221 16.828 -15.116 1.00 65.33 C ATOM 385 O PHE A 45 17.712 16.166 -16.031 1.00 74.41 O ATOM 386 CB PHE A 45 16.548 15.980 -12.860 1.00 43.44 C ATOM 387 CG PHE A 45 16.948 14.693 -12.198 1.00 33.12 C ATOM 388 CD1 PHE A 45 17.896 14.683 -11.188 1.00 2.52 C ATOM 389 CD2 PHE A 45 16.374 13.492 -12.585 1.00 4.44 C ATOM 390 CE1 PHE A 45 18.266 13.500 -10.577 1.00 41.12 C ATOM 391 CE2 PHE A 45 16.740 12.306 -11.977 1.00 70.22 C ATOM 392 CZ PHE A 45 17.686 12.310 -10.971 1.00 64.04 C ATOM 0 H PHE A 45 17.487 18.190 -12.292 1.00 41.51 H new ATOM 0 HA PHE A 45 18.539 15.961 -13.672 1.00 73.43 H new ATOM 0 HB2 PHE A 45 16.213 16.683 -12.097 1.00 43.44 H new ATOM 0 HB3 PHE A 45 15.698 15.793 -13.516 1.00 43.44 H new ATOM 0 HD1 PHE A 45 18.351 15.611 -10.874 1.00 2.52 H new ATOM 0 HD2 PHE A 45 15.633 13.483 -13.370 1.00 4.44 H new ATOM 0 HE1 PHE A 45 19.008 13.506 -9.792 1.00 41.12 H new ATOM 0 HE2 PHE A 45 16.286 11.377 -12.288 1.00 70.22 H new ATOM 0 HZ PHE A 45 17.972 11.385 -10.493 1.00 64.04 H new ATOM 402 N ARG A 46 16.283 17.748 -15.311 1.00 40.43 N ATOM 403 CA ARG A 46 15.763 18.039 -16.642 1.00 12.02 C ATOM 404 C ARG A 46 16.886 18.460 -17.585 1.00 1.12 C ATOM 405 O ARG A 46 16.959 17.999 -18.724 1.00 41.20 O ATOM 406 CB ARG A 46 14.704 19.141 -16.569 1.00 73.51 C ATOM 407 CG ARG A 46 13.512 18.783 -15.695 1.00 44.33 C ATOM 408 CD ARG A 46 12.941 20.011 -15.004 1.00 12.13 C ATOM 409 NE ARG A 46 11.673 20.431 -15.594 1.00 51.32 N ATOM 410 CZ ARG A 46 10.873 21.340 -15.047 1.00 72.14 C ATOM 411 NH1 ARG A 46 11.208 21.921 -13.904 1.00 30.34 N ATOM 412 NH2 ARG A 46 9.735 21.670 -15.645 1.00 60.52 N ATOM 0 H ARG A 46 15.867 18.305 -14.565 1.00 40.43 H new ATOM 0 HA ARG A 46 15.306 17.130 -17.033 1.00 12.02 H new ATOM 0 HB2 ARG A 46 15.165 20.051 -16.185 1.00 73.51 H new ATOM 0 HB3 ARG A 46 14.352 19.362 -17.577 1.00 73.51 H new ATOM 0 HG2 ARG A 46 12.739 18.315 -16.305 1.00 44.33 H new ATOM 0 HG3 ARG A 46 13.815 18.051 -14.947 1.00 44.33 H new ATOM 0 HD2 ARG A 46 12.795 19.796 -13.945 1.00 12.13 H new ATOM 0 HD3 ARG A 46 13.659 20.829 -15.067 1.00 12.13 H new ATOM 0 HE ARG A 46 11.386 20.003 -16.474 1.00 51.32 H new ATOM 0 HH11 ARG A 46 12.082 21.671 -13.442 1.00 30.34 H new ATOM 0 HH12 ARG A 46 10.592 22.618 -13.487 1.00 30.34 H new ATOM 0 HH21 ARG A 46 9.474 21.226 -16.525 1.00 60.52 H new ATOM 0 HH22 ARG A 46 9.122 22.368 -15.224 1.00 60.52 H new ATOM 426 N ARG A 47 17.759 19.339 -17.102 1.00 72.51 N ATOM 427 CA ARG A 47 18.877 19.823 -17.902 1.00 41.12 C ATOM 428 C ARG A 47 19.835 18.685 -18.243 1.00 3.45 C ATOM 429 O ARG A 47 20.674 18.812 -19.135 1.00 3.20 O ATOM 430 CB ARG A 47 19.626 20.928 -17.155 1.00 14.23 C ATOM 431 CG ARG A 47 20.381 21.878 -18.069 1.00 50.45 C ATOM 432 CD ARG A 47 19.506 23.041 -18.510 1.00 75.04 C ATOM 433 NE ARG A 47 20.062 24.329 -18.106 1.00 41.32 N ATOM 434 CZ ARG A 47 19.426 25.485 -18.260 1.00 2.40 C ATOM 435 NH1 ARG A 47 18.218 25.514 -18.806 1.00 22.22 N ATOM 436 NH2 ARG A 47 19.998 26.616 -17.867 1.00 5.20 N ATOM 0 H ARG A 47 17.713 19.730 -16.161 1.00 72.51 H new ATOM 0 HA ARG A 47 18.477 20.229 -18.831 1.00 41.12 H new ATOM 0 HB2 ARG A 47 18.914 21.499 -16.560 1.00 14.23 H new ATOM 0 HB3 ARG A 47 20.329 20.472 -16.459 1.00 14.23 H new ATOM 0 HG2 ARG A 47 21.261 22.259 -17.552 1.00 50.45 H new ATOM 0 HG3 ARG A 47 20.736 21.336 -18.945 1.00 50.45 H new ATOM 0 HD2 ARG A 47 19.393 23.019 -19.594 1.00 75.04 H new ATOM 0 HD3 ARG A 47 18.509 22.927 -18.084 1.00 75.04 H new ATOM 0 HE ARG A 47 20.990 24.342 -17.682 1.00 41.32 H new ATOM 0 HH11 ARG A 47 17.774 24.647 -19.109 1.00 22.22 H new ATOM 0 HH12 ARG A 47 17.732 26.403 -18.923 1.00 22.22 H new ATOM 0 HH21 ARG A 47 20.927 26.598 -17.446 1.00 5.20 H new ATOM 0 HH22 ARG A 47 19.509 27.503 -17.986 1.00 5.20 H new ATOM 450 N HIS A 48 19.705 17.574 -17.525 1.00 31.00 N ATOM 451 CA HIS A 48 20.559 16.413 -17.751 1.00 1.51 C ATOM 452 C HIS A 48 19.982 15.519 -18.844 1.00 45.13 C ATOM 453 O HIS A 48 20.603 14.537 -19.248 1.00 63.21 O ATOM 454 CB HIS A 48 20.724 15.616 -16.457 1.00 71.52 C ATOM 455 CG HIS A 48 22.080 15.754 -15.836 1.00 52.53 C ATOM 456 ND1 HIS A 48 23.140 14.931 -16.152 1.00 40.30 N ATOM 457 CD2 HIS A 48 22.546 16.629 -14.914 1.00 50.15 C ATOM 458 CE1 HIS A 48 24.199 15.292 -15.450 1.00 2.41 C ATOM 459 NE2 HIS A 48 23.865 16.321 -14.691 1.00 64.23 N ATOM 0 H HIS A 48 19.017 17.453 -16.782 1.00 31.00 H new ATOM 0 HA HIS A 48 21.536 16.769 -18.076 1.00 1.51 H new ATOM 0 HB2 HIS A 48 19.971 15.943 -15.740 1.00 71.52 H new ATOM 0 HB3 HIS A 48 20.533 14.563 -16.662 1.00 71.52 H new ATOM 0 HD2 HIS A 48 21.985 17.422 -14.442 1.00 50.15 H new ATOM 0 HE1 HIS A 48 25.172 14.826 -15.490 1.00 2.41 H new ATOM 0 HE2 HIS A 48 24.486 16.807 -14.045 1.00 64.23 H new ATOM 467 N GLY A 49 18.790 15.866 -19.319 1.00 12.32 N ATOM 468 CA GLY A 49 18.149 15.084 -20.360 1.00 3.11 C ATOM 469 C GLY A 49 17.122 14.116 -19.808 1.00 60.54 C ATOM 470 O GLY A 49 16.706 13.182 -20.496 1.00 20.11 O ATOM 0 H GLY A 49 18.256 16.675 -19.001 1.00 12.32 H new ATOM 0 HA2 GLY A 49 17.666 15.756 -21.070 1.00 3.11 H new ATOM 0 HA3 GLY A 49 18.907 14.529 -20.912 1.00 3.11 H new ATOM 474 N LEU A 50 16.712 14.335 -18.564 1.00 44.30 N ATOM 475 CA LEU A 50 15.728 13.473 -17.919 1.00 40.21 C ATOM 476 C LEU A 50 14.737 14.295 -17.101 1.00 4.22 C ATOM 477 O LEU A 50 14.989 14.612 -15.939 1.00 23.14 O ATOM 478 CB LEU A 50 16.427 12.452 -17.019 1.00 53.24 C ATOM 479 CG LEU A 50 17.793 12.865 -16.472 1.00 24.44 C ATOM 480 CD1 LEU A 50 17.996 12.311 -15.070 1.00 14.24 C ATOM 481 CD2 LEU A 50 18.904 12.393 -17.399 1.00 21.54 C ATOM 0 H LEU A 50 17.046 15.103 -17.981 1.00 44.30 H new ATOM 0 HA LEU A 50 15.178 12.945 -18.698 1.00 40.21 H new ATOM 0 HB2 LEU A 50 15.772 12.232 -16.176 1.00 53.24 H new ATOM 0 HB3 LEU A 50 16.547 11.525 -17.580 1.00 53.24 H new ATOM 0 HG LEU A 50 17.828 13.953 -16.420 1.00 24.44 H new ATOM 0 HD11 LEU A 50 18.974 12.615 -14.697 1.00 14.24 H new ATOM 0 HD12 LEU A 50 17.219 12.698 -14.410 1.00 14.24 H new ATOM 0 HD13 LEU A 50 17.940 11.223 -15.097 1.00 14.24 H new ATOM 0 HD21 LEU A 50 19.869 12.696 -16.994 1.00 21.54 H new ATOM 0 HD22 LEU A 50 18.871 11.307 -17.483 1.00 21.54 H new ATOM 0 HD23 LEU A 50 18.769 12.838 -18.385 1.00 21.54 H new ATOM 493 N ALA A 51 13.609 14.636 -17.715 1.00 61.42 N ATOM 494 CA ALA A 51 12.579 15.417 -17.042 1.00 74.35 C ATOM 495 C ALA A 51 11.452 14.521 -16.538 1.00 24.20 C ATOM 496 O ALA A 51 10.389 15.003 -16.145 1.00 64.01 O ATOM 497 CB ALA A 51 12.029 16.482 -17.979 1.00 13.42 C ATOM 0 H ALA A 51 13.385 14.384 -18.678 1.00 61.42 H new ATOM 0 HA ALA A 51 13.033 15.905 -16.180 1.00 74.35 H new ATOM 0 HB1 ALA A 51 11.260 17.058 -17.464 1.00 13.42 H new ATOM 0 HB2 ALA A 51 12.836 17.147 -18.287 1.00 13.42 H new ATOM 0 HB3 ALA A 51 11.596 16.005 -18.858 1.00 13.42 H new ATOM 503 N THR A 52 11.691 13.213 -16.552 1.00 2.02 N ATOM 504 CA THR A 52 10.697 12.250 -16.098 1.00 35.44 C ATOM 505 C THR A 52 11.356 11.065 -15.401 1.00 3.34 C ATOM 506 O THR A 52 12.497 10.713 -15.700 1.00 52.50 O ATOM 507 CB THR A 52 9.842 11.730 -17.269 1.00 53.10 C ATOM 508 OG1 THR A 52 10.674 11.066 -18.226 1.00 43.34 O ATOM 509 CG2 THR A 52 9.096 12.872 -17.943 1.00 42.10 C ATOM 0 H THR A 52 12.565 12.797 -16.873 1.00 2.02 H new ATOM 0 HA THR A 52 10.053 12.772 -15.390 1.00 35.44 H new ATOM 0 HB THR A 52 9.112 11.025 -16.872 1.00 53.10 H new ATOM 0 HG1 THR A 52 10.123 10.737 -18.966 1.00 43.34 H new ATOM 0 HG21 THR A 52 8.499 12.481 -18.767 1.00 42.10 H new ATOM 0 HG22 THR A 52 8.441 13.357 -17.219 1.00 42.10 H new ATOM 0 HG23 THR A 52 9.812 13.598 -18.327 1.00 42.10 H new ATOM 517 N ALA A 53 10.631 10.454 -14.470 1.00 23.52 N ATOM 518 CA ALA A 53 11.146 9.307 -13.732 1.00 72.51 C ATOM 519 C ALA A 53 11.481 8.154 -14.673 1.00 10.21 C ATOM 520 O ALA A 53 12.263 7.268 -14.331 1.00 35.22 O ATOM 521 CB ALA A 53 10.139 8.858 -12.683 1.00 54.45 C ATOM 0 H ALA A 53 9.686 10.734 -14.209 1.00 23.52 H new ATOM 0 HA ALA A 53 12.065 9.612 -13.231 1.00 72.51 H new ATOM 0 HB1 ALA A 53 10.537 8.001 -12.140 1.00 54.45 H new ATOM 0 HB2 ALA A 53 9.952 9.674 -11.986 1.00 54.45 H new ATOM 0 HB3 ALA A 53 9.206 8.577 -13.171 1.00 54.45 H new ATOM 527 N GLY A 54 10.883 8.173 -15.861 1.00 25.23 N ATOM 528 CA GLY A 54 11.131 7.123 -16.832 1.00 50.41 C ATOM 529 C GLY A 54 12.406 7.351 -17.619 1.00 63.01 C ATOM 530 O GLY A 54 13.046 6.399 -18.066 1.00 0.41 O ATOM 0 H GLY A 54 10.232 8.896 -16.168 1.00 25.23 H new ATOM 0 HA2 GLY A 54 11.192 6.164 -16.318 1.00 50.41 H new ATOM 0 HA3 GLY A 54 10.288 7.063 -17.521 1.00 50.41 H new ATOM 534 N ALA A 55 12.776 8.616 -17.791 1.00 22.13 N ATOM 535 CA ALA A 55 13.983 8.965 -18.529 1.00 5.41 C ATOM 536 C ALA A 55 15.219 8.865 -17.640 1.00 73.34 C ATOM 537 O ALA A 55 16.347 8.834 -18.131 1.00 51.40 O ATOM 538 CB ALA A 55 13.861 10.367 -19.109 1.00 34.25 C ATOM 0 H ALA A 55 12.257 9.416 -17.429 1.00 22.13 H new ATOM 0 HA ALA A 55 14.097 8.253 -19.347 1.00 5.41 H new ATOM 0 HB1 ALA A 55 14.770 10.614 -19.658 1.00 34.25 H new ATOM 0 HB2 ALA A 55 13.007 10.408 -19.785 1.00 34.25 H new ATOM 0 HB3 ALA A 55 13.719 11.084 -18.301 1.00 34.25 H new ATOM 544 N ALA A 56 14.997 8.814 -16.331 1.00 5.00 N ATOM 545 CA ALA A 56 16.093 8.716 -15.374 1.00 71.44 C ATOM 546 C ALA A 56 16.181 7.313 -14.783 1.00 70.31 C ATOM 547 O ALA A 56 17.174 6.958 -14.147 1.00 54.20 O ATOM 548 CB ALA A 56 15.922 9.747 -14.269 1.00 24.33 C ATOM 0 H ALA A 56 14.069 8.839 -15.909 1.00 5.00 H new ATOM 0 HA ALA A 56 17.024 8.918 -15.903 1.00 71.44 H new ATOM 0 HB1 ALA A 56 16.747 9.663 -13.562 1.00 24.33 H new ATOM 0 HB2 ALA A 56 15.916 10.747 -14.702 1.00 24.33 H new ATOM 0 HB3 ALA A 56 14.980 9.571 -13.750 1.00 24.33 H new ATOM 554 N ARG A 57 15.137 6.519 -14.996 1.00 55.05 N ATOM 555 CA ARG A 57 15.096 5.155 -14.483 1.00 13.34 C ATOM 556 C ARG A 57 16.371 4.399 -14.845 1.00 55.23 C ATOM 557 O ARG A 57 16.639 4.142 -16.018 1.00 24.32 O ATOM 558 CB ARG A 57 13.876 4.415 -15.036 1.00 3.53 C ATOM 559 CG ARG A 57 12.962 3.856 -13.958 1.00 5.34 C ATOM 560 CD ARG A 57 12.291 2.569 -14.409 1.00 71.13 C ATOM 561 NE ARG A 57 10.873 2.764 -14.701 1.00 44.34 N ATOM 562 CZ ARG A 57 9.934 2.842 -13.765 1.00 70.43 C ATOM 563 NH1 ARG A 57 10.260 2.741 -12.484 1.00 62.02 N ATOM 564 NH2 ARG A 57 8.665 3.020 -14.110 1.00 42.42 N ATOM 0 H ARG A 57 14.308 6.797 -15.521 1.00 55.05 H new ATOM 0 HA ARG A 57 15.020 5.205 -13.397 1.00 13.34 H new ATOM 0 HB2 ARG A 57 13.305 5.095 -15.668 1.00 3.53 H new ATOM 0 HB3 ARG A 57 14.215 3.598 -15.672 1.00 3.53 H new ATOM 0 HG2 ARG A 57 13.538 3.669 -13.052 1.00 5.34 H new ATOM 0 HG3 ARG A 57 12.202 4.595 -13.705 1.00 5.34 H new ATOM 0 HD2 ARG A 57 12.795 2.189 -15.298 1.00 71.13 H new ATOM 0 HD3 ARG A 57 12.400 1.812 -13.633 1.00 71.13 H new ATOM 0 HE ARG A 57 10.588 2.845 -15.677 1.00 44.34 H new ATOM 0 HH11 ARG A 57 11.234 2.603 -12.215 1.00 62.02 H new ATOM 0 HH12 ARG A 57 9.537 2.801 -11.767 1.00 62.02 H new ATOM 0 HH21 ARG A 57 8.410 3.097 -15.095 1.00 42.42 H new ATOM 0 HH22 ARG A 57 7.944 3.080 -13.391 1.00 42.42 H new ATOM 578 N GLY A 58 17.153 4.047 -13.830 1.00 31.34 N ATOM 579 CA GLY A 58 18.390 3.325 -14.062 1.00 61.40 C ATOM 580 C GLY A 58 19.576 3.969 -13.372 1.00 31.34 C ATOM 581 O GLY A 58 20.549 3.293 -13.033 1.00 50.44 O ATOM 0 H GLY A 58 16.952 4.249 -12.851 1.00 31.34 H new ATOM 0 HA2 GLY A 58 18.280 2.300 -13.708 1.00 61.40 H new ATOM 0 HA3 GLY A 58 18.581 3.273 -15.134 1.00 61.40 H new ATOM 585 N LEU A 59 19.497 5.278 -13.163 1.00 1.22 N ATOM 586 CA LEU A 59 20.573 6.015 -12.509 1.00 64.12 C ATOM 587 C LEU A 59 20.892 5.415 -11.143 1.00 44.44 C ATOM 588 O LEU A 59 20.003 4.939 -10.440 1.00 14.41 O ATOM 589 CB LEU A 59 20.190 7.488 -12.356 1.00 32.35 C ATOM 590 CG LEU A 59 20.676 8.427 -13.460 1.00 21.31 C ATOM 591 CD1 LEU A 59 19.698 9.575 -13.654 1.00 32.24 C ATOM 592 CD2 LEU A 59 22.066 8.956 -13.136 1.00 55.42 C ATOM 0 H LEU A 59 18.699 5.851 -13.437 1.00 1.22 H new ATOM 0 HA LEU A 59 21.463 5.941 -13.134 1.00 64.12 H new ATOM 0 HB2 LEU A 59 19.104 7.556 -12.301 1.00 32.35 H new ATOM 0 HB3 LEU A 59 20.580 7.847 -11.404 1.00 32.35 H new ATOM 0 HG LEU A 59 20.731 7.864 -14.392 1.00 21.31 H new ATOM 0 HD11 LEU A 59 20.061 10.233 -14.444 1.00 32.24 H new ATOM 0 HD12 LEU A 59 18.722 9.178 -13.932 1.00 32.24 H new ATOM 0 HD13 LEU A 59 19.609 10.138 -12.725 1.00 32.24 H new ATOM 0 HD21 LEU A 59 22.396 9.623 -13.932 1.00 55.42 H new ATOM 0 HD22 LEU A 59 22.037 9.503 -12.194 1.00 55.42 H new ATOM 0 HD23 LEU A 59 22.762 8.121 -13.050 1.00 55.42 H new ATOM 604 N GLY A 60 22.169 5.444 -10.774 1.00 3.44 N ATOM 605 CA GLY A 60 22.583 4.903 -9.492 1.00 70.13 C ATOM 606 C GLY A 60 23.097 5.973 -8.550 1.00 24.44 C ATOM 607 O GLY A 60 22.798 7.155 -8.718 1.00 43.22 O ATOM 0 H GLY A 60 22.924 5.832 -11.339 1.00 3.44 H new ATOM 0 HA2 GLY A 60 21.740 4.390 -9.029 1.00 70.13 H new ATOM 0 HA3 GLY A 60 23.362 4.158 -9.650 1.00 70.13 H new ATOM 611 N HIS A 61 23.872 5.558 -7.552 1.00 64.45 N ATOM 612 CA HIS A 61 24.429 6.489 -6.578 1.00 11.31 C ATOM 613 C HIS A 61 25.559 7.309 -7.194 1.00 30.14 C ATOM 614 O HIS A 61 25.475 8.534 -7.277 1.00 71.44 O ATOM 615 CB HIS A 61 24.941 5.733 -5.352 1.00 62.41 C ATOM 616 CG HIS A 61 24.085 5.912 -4.136 1.00 50.04 C ATOM 617 ND1 HIS A 61 23.469 7.104 -3.819 1.00 52.11 N ATOM 618 CD2 HIS A 61 23.742 5.041 -3.159 1.00 2.14 C ATOM 619 CE1 HIS A 61 22.786 6.959 -2.698 1.00 14.22 C ATOM 620 NE2 HIS A 61 22.935 5.716 -2.277 1.00 14.22 N ATOM 0 H HIS A 61 24.128 4.583 -7.397 1.00 64.45 H new ATOM 0 HA HIS A 61 23.636 7.170 -6.270 1.00 11.31 H new ATOM 0 HB2 HIS A 61 25.002 4.671 -5.590 1.00 62.41 H new ATOM 0 HB3 HIS A 61 25.953 6.068 -5.126 1.00 62.41 H new ATOM 0 HD2 HIS A 61 24.046 4.007 -3.087 1.00 2.14 H new ATOM 0 HE1 HIS A 61 22.204 7.726 -2.209 1.00 14.22 H new ATOM 0 HE2 HIS A 61 22.518 5.322 -1.434 1.00 14.22 H new ATOM 628 N GLU A 62 26.615 6.624 -7.622 1.00 11.03 N ATOM 629 CA GLU A 62 27.762 7.290 -8.228 1.00 31.02 C ATOM 630 C GLU A 62 27.325 8.171 -9.395 1.00 3.12 C ATOM 631 O GLU A 62 27.975 9.167 -9.710 1.00 1.31 O ATOM 632 CB GLU A 62 28.784 6.258 -8.708 1.00 72.45 C ATOM 633 CG GLU A 62 29.880 5.969 -7.696 1.00 51.35 C ATOM 634 CD GLU A 62 29.458 4.953 -6.654 1.00 23.55 C ATOM 635 OE1 GLU A 62 28.706 5.326 -5.730 1.00 54.20 O ATOM 636 OE2 GLU A 62 29.882 3.782 -6.762 1.00 15.44 O ATOM 0 H GLU A 62 26.700 5.609 -7.560 1.00 11.03 H new ATOM 0 HA GLU A 62 28.224 7.923 -7.471 1.00 31.02 H new ATOM 0 HB2 GLU A 62 28.266 5.329 -8.945 1.00 72.45 H new ATOM 0 HB3 GLU A 62 29.239 6.613 -9.632 1.00 72.45 H new ATOM 0 HG2 GLU A 62 30.764 5.603 -8.218 1.00 51.35 H new ATOM 0 HG3 GLU A 62 30.165 6.897 -7.199 1.00 51.35 H new ATOM 643 N GLU A 63 26.221 7.795 -10.032 1.00 13.13 N ATOM 644 CA GLU A 63 25.698 8.550 -11.165 1.00 4.25 C ATOM 645 C GLU A 63 24.974 9.807 -10.693 1.00 15.44 C ATOM 646 O GLU A 63 24.939 10.818 -11.395 1.00 55.53 O ATOM 647 CB GLU A 63 24.749 7.681 -11.991 1.00 73.32 C ATOM 648 CG GLU A 63 25.223 6.246 -12.154 1.00 13.34 C ATOM 649 CD GLU A 63 26.696 6.154 -12.502 1.00 13.52 C ATOM 650 OE1 GLU A 63 27.124 6.844 -13.450 1.00 45.54 O ATOM 651 OE2 GLU A 63 27.419 5.393 -11.827 1.00 2.14 O ATOM 0 H GLU A 63 25.671 6.973 -9.783 1.00 13.13 H new ATOM 0 HA GLU A 63 26.540 8.849 -11.789 1.00 4.25 H new ATOM 0 HB2 GLU A 63 23.767 7.679 -11.517 1.00 73.32 H new ATOM 0 HB3 GLU A 63 24.626 8.128 -12.977 1.00 73.32 H new ATOM 0 HG2 GLU A 63 25.037 5.699 -11.230 1.00 13.34 H new ATOM 0 HG3 GLU A 63 24.638 5.761 -12.935 1.00 13.34 H new ATOM 658 N LEU A 64 24.396 9.737 -9.499 1.00 34.35 N ATOM 659 CA LEU A 64 23.670 10.868 -8.931 1.00 44.43 C ATOM 660 C LEU A 64 24.622 12.012 -8.595 1.00 63.22 C ATOM 661 O LEU A 64 24.239 13.181 -8.620 1.00 15.51 O ATOM 662 CB LEU A 64 22.912 10.435 -7.676 1.00 14.43 C ATOM 663 CG LEU A 64 21.471 9.969 -7.889 1.00 40.53 C ATOM 664 CD1 LEU A 64 20.856 9.518 -6.574 1.00 74.40 C ATOM 665 CD2 LEU A 64 20.639 11.079 -8.516 1.00 61.22 C ATOM 0 H LEU A 64 24.416 8.908 -8.905 1.00 34.35 H new ATOM 0 HA LEU A 64 22.956 11.220 -9.675 1.00 44.43 H new ATOM 0 HB2 LEU A 64 23.468 9.626 -7.201 1.00 14.43 H new ATOM 0 HB3 LEU A 64 22.903 11.270 -6.975 1.00 14.43 H new ATOM 0 HG LEU A 64 21.481 9.119 -8.572 1.00 40.53 H new ATOM 0 HD11 LEU A 64 19.831 9.190 -6.745 1.00 74.40 H new ATOM 0 HD12 LEU A 64 21.438 8.692 -6.165 1.00 74.40 H new ATOM 0 HD13 LEU A 64 20.858 10.348 -5.868 1.00 74.40 H new ATOM 0 HD21 LEU A 64 19.617 10.730 -8.660 1.00 61.22 H new ATOM 0 HD22 LEU A 64 20.636 11.948 -7.858 1.00 61.22 H new ATOM 0 HD23 LEU A 64 21.068 11.355 -9.479 1.00 61.22 H new ATOM 677 N LYS A 65 25.867 11.666 -8.283 1.00 12.40 N ATOM 678 CA LYS A 65 26.876 12.663 -7.945 1.00 41.02 C ATOM 679 C LYS A 65 27.150 13.584 -9.130 1.00 75.32 C ATOM 680 O LYS A 65 27.275 14.797 -8.968 1.00 3.10 O ATOM 681 CB LYS A 65 28.173 11.978 -7.508 1.00 72.23 C ATOM 682 CG LYS A 65 27.976 10.949 -6.408 1.00 5.52 C ATOM 683 CD LYS A 65 29.199 10.061 -6.251 1.00 31.35 C ATOM 684 CE LYS A 65 30.429 10.868 -5.865 1.00 50.00 C ATOM 685 NZ LYS A 65 30.175 11.735 -4.681 1.00 52.13 N ATOM 0 H LYS A 65 26.201 10.703 -8.257 1.00 12.40 H new ATOM 0 HA LYS A 65 26.494 13.265 -7.120 1.00 41.02 H new ATOM 0 HB2 LYS A 65 28.626 11.492 -8.372 1.00 72.23 H new ATOM 0 HB3 LYS A 65 28.876 12.736 -7.163 1.00 72.23 H new ATOM 0 HG2 LYS A 65 27.770 11.457 -5.466 1.00 5.52 H new ATOM 0 HG3 LYS A 65 27.105 10.334 -6.635 1.00 5.52 H new ATOM 0 HD2 LYS A 65 29.005 9.305 -5.490 1.00 31.35 H new ATOM 0 HD3 LYS A 65 29.388 9.532 -7.185 1.00 31.35 H new ATOM 0 HE2 LYS A 65 31.255 10.190 -5.648 1.00 50.00 H new ATOM 0 HE3 LYS A 65 30.737 11.486 -6.708 1.00 50.00 H new ATOM 0 HZ1 LYS A 65 31.080 12.083 -4.305 1.00 52.13 H new ATOM 0 HZ2 LYS A 65 29.583 12.543 -4.963 1.00 52.13 H new ATOM 0 HZ3 LYS A 65 29.684 11.185 -3.947 1.00 52.13 H new ATOM 699 N GLN A 66 27.239 12.999 -10.320 1.00 72.42 N ATOM 700 CA GLN A 66 27.496 13.768 -11.532 1.00 24.12 C ATOM 701 C GLN A 66 26.210 14.390 -12.066 1.00 21.53 C ATOM 702 O GLN A 66 26.243 15.250 -12.947 1.00 30.23 O ATOM 703 CB GLN A 66 28.129 12.877 -12.602 1.00 72.22 C ATOM 704 CG GLN A 66 29.602 13.166 -12.843 1.00 13.45 C ATOM 705 CD GLN A 66 30.047 12.800 -14.244 1.00 63.14 C ATOM 706 OE1 GLN A 66 29.342 13.058 -15.220 1.00 33.10 O ATOM 707 NE2 GLN A 66 31.224 12.195 -14.352 1.00 63.45 N ATOM 0 H GLN A 66 27.137 11.995 -10.471 1.00 72.42 H new ATOM 0 HA GLN A 66 28.189 14.571 -11.282 1.00 24.12 H new ATOM 0 HB2 GLN A 66 28.016 11.834 -12.307 1.00 72.22 H new ATOM 0 HB3 GLN A 66 27.585 13.005 -13.538 1.00 72.22 H new ATOM 0 HG2 GLN A 66 29.793 14.225 -12.670 1.00 13.45 H new ATOM 0 HG3 GLN A 66 30.200 12.612 -12.120 1.00 13.45 H new ATOM 0 HE21 GLN A 66 31.776 12.000 -13.517 1.00 63.45 H new ATOM 0 HE22 GLN A 66 31.576 11.925 -15.270 1.00 63.45 H new ATOM 716 N LEU A 67 25.078 13.949 -11.528 1.00 24.24 N ATOM 717 CA LEU A 67 23.780 14.462 -11.950 1.00 73.22 C ATOM 718 C LEU A 67 23.574 15.892 -11.462 1.00 43.31 C ATOM 719 O LEU A 67 22.780 16.644 -12.026 1.00 62.44 O ATOM 720 CB LEU A 67 22.659 13.565 -11.422 1.00 73.24 C ATOM 721 CG LEU A 67 21.854 12.806 -12.478 1.00 34.53 C ATOM 722 CD1 LEU A 67 20.775 11.959 -11.819 1.00 42.13 C ATOM 723 CD2 LEU A 67 21.238 13.774 -13.477 1.00 61.34 C ATOM 0 H LEU A 67 25.033 13.237 -10.799 1.00 24.24 H new ATOM 0 HA LEU A 67 23.755 14.463 -13.040 1.00 73.22 H new ATOM 0 HB2 LEU A 67 23.094 12.839 -10.735 1.00 73.24 H new ATOM 0 HB3 LEU A 67 21.971 14.180 -10.842 1.00 73.24 H new ATOM 0 HG LEU A 67 22.531 12.142 -13.016 1.00 34.53 H new ATOM 0 HD11 LEU A 67 20.212 11.426 -12.585 1.00 42.13 H new ATOM 0 HD12 LEU A 67 21.239 11.240 -11.143 1.00 42.13 H new ATOM 0 HD13 LEU A 67 20.100 12.603 -11.255 1.00 42.13 H new ATOM 0 HD21 LEU A 67 20.669 13.216 -14.221 1.00 61.34 H new ATOM 0 HD22 LEU A 67 20.574 14.463 -12.954 1.00 61.34 H new ATOM 0 HD23 LEU A 67 22.029 14.337 -13.973 1.00 61.34 H new ATOM 735 N GLY A 68 24.298 16.263 -10.410 1.00 32.12 N ATOM 736 CA GLY A 68 24.182 17.603 -9.865 1.00 31.12 C ATOM 737 C GLY A 68 23.804 17.601 -8.397 1.00 2.02 C ATOM 738 O GLY A 68 23.399 18.629 -7.852 1.00 64.50 O ATOM 0 H GLY A 68 24.963 15.659 -9.926 1.00 32.12 H new ATOM 0 HA2 GLY A 68 25.129 18.127 -9.992 1.00 31.12 H new ATOM 0 HA3 GLY A 68 23.432 18.158 -10.429 1.00 31.12 H new ATOM 742 N ILE A 69 23.935 16.445 -7.755 1.00 73.34 N ATOM 743 CA ILE A 69 23.603 16.314 -6.342 1.00 43.10 C ATOM 744 C ILE A 69 24.863 16.246 -5.486 1.00 24.00 C ATOM 745 O ILE A 69 25.802 15.515 -5.802 1.00 43.42 O ATOM 746 CB ILE A 69 22.748 15.061 -6.078 1.00 24.42 C ATOM 747 CG1 ILE A 69 21.558 15.017 -7.038 1.00 31.11 C ATOM 748 CG2 ILE A 69 22.272 15.039 -4.633 1.00 52.51 C ATOM 749 CD1 ILE A 69 20.672 13.805 -6.848 1.00 3.44 C ATOM 0 H ILE A 69 24.269 15.586 -8.191 1.00 73.34 H new ATOM 0 HA ILE A 69 23.028 17.199 -6.069 1.00 43.10 H new ATOM 0 HB ILE A 69 23.362 14.177 -6.251 1.00 24.42 H new ATOM 0 HG12 ILE A 69 20.960 15.919 -6.904 1.00 31.11 H new ATOM 0 HG13 ILE A 69 21.928 15.029 -8.063 1.00 31.11 H new ATOM 0 HG21 ILE A 69 21.669 14.147 -4.462 1.00 52.51 H new ATOM 0 HG22 ILE A 69 23.134 15.027 -3.966 1.00 52.51 H new ATOM 0 HG23 ILE A 69 21.671 15.927 -4.434 1.00 52.51 H new ATOM 0 HD11 ILE A 69 19.849 13.840 -7.562 1.00 3.44 H new ATOM 0 HD12 ILE A 69 21.255 12.899 -7.011 1.00 3.44 H new ATOM 0 HD13 ILE A 69 20.272 13.802 -5.834 1.00 3.44 H new ATOM 761 N SER A 70 24.876 17.011 -4.399 1.00 40.22 N ATOM 762 CA SER A 70 26.022 17.039 -3.498 1.00 13.55 C ATOM 763 C SER A 70 25.587 16.781 -2.058 1.00 72.22 C ATOM 764 O SER A 70 26.261 17.186 -1.112 1.00 43.11 O ATOM 765 CB SER A 70 26.738 18.388 -3.591 1.00 41.03 C ATOM 766 OG SER A 70 26.600 18.950 -4.885 1.00 0.02 O ATOM 0 H SER A 70 24.106 17.619 -4.121 1.00 40.22 H new ATOM 0 HA SER A 70 26.709 16.249 -3.800 1.00 13.55 H new ATOM 0 HB2 SER A 70 26.329 19.073 -2.848 1.00 41.03 H new ATOM 0 HB3 SER A 70 27.795 18.259 -3.358 1.00 41.03 H new ATOM 0 HG SER A 70 27.065 19.812 -4.918 1.00 0.02 H new ATOM 772 N ALA A 71 24.454 16.103 -1.902 1.00 24.13 N ATOM 773 CA ALA A 71 23.929 15.788 -0.579 1.00 24.20 C ATOM 774 C ALA A 71 23.781 14.282 -0.392 1.00 22.33 C ATOM 775 O ALA A 71 22.789 13.687 -0.814 1.00 52.11 O ATOM 776 CB ALA A 71 22.593 16.483 -0.362 1.00 62.53 C ATOM 0 H ALA A 71 23.883 15.762 -2.675 1.00 24.13 H new ATOM 0 HA ALA A 71 24.640 16.152 0.163 1.00 24.20 H new ATOM 0 HB1 ALA A 71 22.213 16.239 0.630 1.00 62.53 H new ATOM 0 HB2 ALA A 71 22.726 17.562 -0.444 1.00 62.53 H new ATOM 0 HB3 ALA A 71 21.881 16.147 -1.116 1.00 62.53 H new ATOM 782 N THR A 72 24.775 13.668 0.244 1.00 13.30 N ATOM 783 CA THR A 72 24.756 12.231 0.486 1.00 53.25 C ATOM 784 C THR A 72 23.448 11.801 1.141 1.00 4.00 C ATOM 785 O THR A 72 22.922 10.728 0.852 1.00 34.51 O ATOM 786 CB THR A 72 25.932 11.796 1.379 1.00 4.13 C ATOM 787 OG1 THR A 72 27.171 12.222 0.800 1.00 30.22 O ATOM 788 CG2 THR A 72 25.944 10.286 1.561 1.00 24.20 C ATOM 0 H THR A 72 25.603 14.145 0.601 1.00 13.30 H new ATOM 0 HA THR A 72 24.849 11.746 -0.486 1.00 53.25 H new ATOM 0 HB THR A 72 25.809 12.263 2.356 1.00 4.13 H new ATOM 0 HG1 THR A 72 27.914 11.943 1.375 1.00 30.22 H new ATOM 0 HG21 THR A 72 26.784 10.003 2.196 1.00 24.20 H new ATOM 0 HG22 THR A 72 25.012 9.969 2.029 1.00 24.20 H new ATOM 0 HG23 THR A 72 26.045 9.803 0.589 1.00 24.20 H new ATOM 796 N GLY A 73 22.929 12.647 2.026 1.00 73.15 N ATOM 797 CA GLY A 73 21.686 12.336 2.708 1.00 41.12 C ATOM 798 C GLY A 73 20.499 12.308 1.766 1.00 53.40 C ATOM 799 O GLY A 73 19.578 11.510 1.940 1.00 75.21 O ATOM 0 H GLY A 73 23.347 13.541 2.283 1.00 73.15 H new ATOM 0 HA2 GLY A 73 21.778 11.368 3.201 1.00 41.12 H new ATOM 0 HA3 GLY A 73 21.509 13.076 3.489 1.00 41.12 H new ATOM 803 N HIS A 74 20.518 13.184 0.766 1.00 61.32 N ATOM 804 CA HIS A 74 19.434 13.257 -0.207 1.00 53.10 C ATOM 805 C HIS A 74 19.568 12.156 -1.255 1.00 3.23 C ATOM 806 O HIS A 74 18.571 11.616 -1.733 1.00 52.22 O ATOM 807 CB HIS A 74 19.423 14.626 -0.887 1.00 54.35 C ATOM 808 CG HIS A 74 19.359 15.773 0.074 1.00 30.43 C ATOM 809 ND1 HIS A 74 19.559 17.084 -0.303 1.00 63.31 N ATOM 810 CD2 HIS A 74 19.114 15.799 1.405 1.00 13.12 C ATOM 811 CE1 HIS A 74 19.442 17.867 0.754 1.00 31.23 C ATOM 812 NE2 HIS A 74 19.171 17.112 1.804 1.00 60.12 N ATOM 0 H HIS A 74 21.272 13.853 0.609 1.00 61.32 H new ATOM 0 HA HIS A 74 18.493 13.115 0.324 1.00 53.10 H new ATOM 0 HB2 HIS A 74 20.319 14.725 -1.499 1.00 54.35 H new ATOM 0 HB3 HIS A 74 18.569 14.680 -1.562 1.00 54.35 H new ATOM 0 HD2 HIS A 74 18.911 14.946 2.036 1.00 13.12 H new ATOM 0 HE1 HIS A 74 19.550 18.942 0.759 1.00 31.23 H new ATOM 0 HE2 HIS A 74 19.028 17.449 2.756 1.00 60.12 H new ATOM 820 N ARG A 75 20.807 11.829 -1.607 1.00 4.41 N ATOM 821 CA ARG A 75 21.072 10.795 -2.599 1.00 71.42 C ATOM 822 C ARG A 75 20.365 9.494 -2.230 1.00 23.33 C ATOM 823 O ARG A 75 19.662 8.902 -3.049 1.00 21.20 O ATOM 824 CB ARG A 75 22.577 10.552 -2.725 1.00 61.14 C ATOM 825 CG ARG A 75 23.061 10.460 -4.163 1.00 73.34 C ATOM 826 CD ARG A 75 24.569 10.282 -4.233 1.00 43.25 C ATOM 827 NE ARG A 75 25.275 11.277 -3.431 1.00 44.50 N ATOM 828 CZ ARG A 75 25.532 12.512 -3.850 1.00 35.22 C ATOM 829 NH1 ARG A 75 25.141 12.901 -5.056 1.00 21.33 N ATOM 830 NH2 ARG A 75 26.179 13.360 -3.061 1.00 40.24 N ATOM 0 H ARG A 75 21.643 12.266 -1.219 1.00 4.41 H new ATOM 0 HA ARG A 75 20.685 11.140 -3.558 1.00 71.42 H new ATOM 0 HB2 ARG A 75 23.110 11.359 -2.222 1.00 61.14 H new ATOM 0 HB3 ARG A 75 22.832 9.629 -2.205 1.00 61.14 H new ATOM 0 HG2 ARG A 75 22.571 9.623 -4.660 1.00 73.34 H new ATOM 0 HG3 ARG A 75 22.775 11.363 -4.703 1.00 73.34 H new ATOM 0 HD2 ARG A 75 24.833 9.283 -3.886 1.00 43.25 H new ATOM 0 HD3 ARG A 75 24.895 10.355 -5.271 1.00 43.25 H new ATOM 0 HE ARG A 75 25.588 11.010 -2.498 1.00 44.50 H new ATOM 0 HH11 ARG A 75 24.642 12.252 -5.664 1.00 21.33 H new ATOM 0 HH12 ARG A 75 25.339 13.849 -5.375 1.00 21.33 H new ATOM 0 HH21 ARG A 75 26.480 13.064 -2.132 1.00 40.24 H new ATOM 0 HH22 ARG A 75 26.376 14.308 -3.383 1.00 40.24 H new ATOM 844 N LYS A 76 20.557 9.053 -0.991 1.00 4.41 N ATOM 845 CA LYS A 76 19.939 7.823 -0.511 1.00 52.31 C ATOM 846 C LYS A 76 18.421 7.962 -0.458 1.00 52.34 C ATOM 847 O LYS A 76 17.697 6.966 -0.432 1.00 5.43 O ATOM 848 CB LYS A 76 20.477 7.465 0.876 1.00 62.32 C ATOM 849 CG LYS A 76 21.987 7.302 0.919 1.00 73.21 C ATOM 850 CD LYS A 76 22.503 7.264 2.347 1.00 0.15 C ATOM 851 CE LYS A 76 21.913 6.096 3.123 1.00 55.51 C ATOM 852 NZ LYS A 76 22.374 6.081 4.539 1.00 71.23 N ATOM 0 H LYS A 76 21.137 9.530 -0.301 1.00 4.41 H new ATOM 0 HA LYS A 76 20.190 7.024 -1.209 1.00 52.31 H new ATOM 0 HB2 LYS A 76 20.184 8.242 1.582 1.00 62.32 H new ATOM 0 HB3 LYS A 76 20.010 6.538 1.210 1.00 62.32 H new ATOM 0 HG2 LYS A 76 22.270 6.384 0.405 1.00 73.21 H new ATOM 0 HG3 LYS A 76 22.458 8.126 0.383 1.00 73.21 H new ATOM 0 HD2 LYS A 76 23.590 7.185 2.340 1.00 0.15 H new ATOM 0 HD3 LYS A 76 22.254 8.199 2.850 1.00 0.15 H new ATOM 0 HE2 LYS A 76 20.825 6.155 3.096 1.00 55.51 H new ATOM 0 HE3 LYS A 76 22.194 5.160 2.640 1.00 55.51 H new ATOM 0 HZ1 LYS A 76 21.950 5.270 5.034 1.00 71.23 H new ATOM 0 HZ2 LYS A 76 23.410 5.999 4.566 1.00 71.23 H new ATOM 0 HZ3 LYS A 76 22.084 6.963 5.008 1.00 71.23 H new ATOM 866 N ARG A 77 17.945 9.203 -0.445 1.00 12.11 N ATOM 867 CA ARG A 77 16.513 9.472 -0.396 1.00 33.52 C ATOM 868 C ARG A 77 15.876 9.277 -1.769 1.00 12.52 C ATOM 869 O ARG A 77 14.669 9.057 -1.879 1.00 23.15 O ATOM 870 CB ARG A 77 16.256 10.896 0.101 1.00 71.54 C ATOM 871 CG ARG A 77 15.047 11.013 1.014 1.00 13.30 C ATOM 872 CD ARG A 77 15.221 12.133 2.028 1.00 41.54 C ATOM 873 NE ARG A 77 15.718 11.640 3.309 1.00 21.30 N ATOM 874 CZ ARG A 77 16.081 12.432 4.311 1.00 3.41 C ATOM 875 NH1 ARG A 77 16.003 13.749 4.181 1.00 41.52 N ATOM 876 NH2 ARG A 77 16.524 11.908 5.447 1.00 74.31 N ATOM 0 H ARG A 77 18.530 10.038 -0.468 1.00 12.11 H new ATOM 0 HA ARG A 77 16.060 8.765 0.299 1.00 33.52 H new ATOM 0 HB2 ARG A 77 17.138 11.251 0.633 1.00 71.54 H new ATOM 0 HB3 ARG A 77 16.117 11.552 -0.758 1.00 71.54 H new ATOM 0 HG2 ARG A 77 14.155 11.198 0.416 1.00 13.30 H new ATOM 0 HG3 ARG A 77 14.891 10.069 1.536 1.00 13.30 H new ATOM 0 HD2 ARG A 77 15.914 12.876 1.632 1.00 41.54 H new ATOM 0 HD3 ARG A 77 14.266 12.636 2.179 1.00 41.54 H new ATOM 0 HE ARG A 77 15.790 10.631 3.442 1.00 21.30 H new ATOM 0 HH11 ARG A 77 15.663 14.156 3.310 1.00 41.52 H new ATOM 0 HH12 ARG A 77 16.282 14.355 4.952 1.00 41.52 H new ATOM 0 HH21 ARG A 77 16.586 10.895 5.551 1.00 74.31 H new ATOM 0 HH22 ARG A 77 16.802 12.518 6.216 1.00 74.31 H new ATOM 890 N ILE A 78 16.694 9.362 -2.812 1.00 62.31 N ATOM 891 CA ILE A 78 16.211 9.195 -4.177 1.00 72.21 C ATOM 892 C ILE A 78 16.179 7.722 -4.573 1.00 11.52 C ATOM 893 O ILE A 78 15.135 7.194 -4.959 1.00 2.34 O ATOM 894 CB ILE A 78 17.086 9.966 -5.183 1.00 11.25 C ATOM 895 CG1 ILE A 78 17.208 11.433 -4.765 1.00 42.21 C ATOM 896 CG2 ILE A 78 16.505 9.855 -6.584 1.00 41.43 C ATOM 897 CD1 ILE A 78 15.874 12.120 -4.574 1.00 1.21 C ATOM 0 H ILE A 78 17.695 9.546 -2.738 1.00 62.31 H new ATOM 0 HA ILE A 78 15.199 9.599 -4.204 1.00 72.21 H new ATOM 0 HB ILE A 78 18.083 9.525 -5.189 1.00 11.25 H new ATOM 0 HG12 ILE A 78 17.774 11.492 -3.835 1.00 42.21 H new ATOM 0 HG13 ILE A 78 17.780 11.971 -5.521 1.00 42.21 H new ATOM 0 HG21 ILE A 78 17.134 10.405 -7.284 1.00 41.43 H new ATOM 0 HG22 ILE A 78 16.465 8.806 -6.879 1.00 41.43 H new ATOM 0 HG23 ILE A 78 15.499 10.274 -6.595 1.00 41.43 H new ATOM 0 HD11 ILE A 78 16.037 13.156 -4.278 1.00 1.21 H new ATOM 0 HD12 ILE A 78 15.314 12.093 -5.509 1.00 1.21 H new ATOM 0 HD13 ILE A 78 15.308 11.606 -3.797 1.00 1.21 H new ATOM 909 N LEU A 79 17.328 7.064 -4.473 1.00 63.02 N ATOM 910 CA LEU A 79 17.433 5.651 -4.819 1.00 33.51 C ATOM 911 C LEU A 79 16.443 4.818 -4.011 1.00 31.33 C ATOM 912 O LEU A 79 15.889 3.838 -4.509 1.00 73.21 O ATOM 913 CB LEU A 79 18.857 5.149 -4.575 1.00 2.43 C ATOM 914 CG LEU A 79 19.896 5.542 -5.626 1.00 21.51 C ATOM 915 CD1 LEU A 79 21.260 4.971 -5.268 1.00 14.24 C ATOM 916 CD2 LEU A 79 19.464 5.068 -7.006 1.00 33.31 C ATOM 0 H LEU A 79 18.200 7.486 -4.155 1.00 63.02 H new ATOM 0 HA LEU A 79 17.193 5.543 -5.877 1.00 33.51 H new ATOM 0 HB2 LEU A 79 19.191 5.521 -3.606 1.00 2.43 H new ATOM 0 HB3 LEU A 79 18.831 4.061 -4.508 1.00 2.43 H new ATOM 0 HG LEU A 79 19.973 6.629 -5.644 1.00 21.51 H new ATOM 0 HD11 LEU A 79 21.986 5.261 -6.027 1.00 14.24 H new ATOM 0 HD12 LEU A 79 21.574 5.359 -4.299 1.00 14.24 H new ATOM 0 HD13 LEU A 79 21.198 3.884 -5.221 1.00 14.24 H new ATOM 0 HD21 LEU A 79 20.215 5.356 -7.741 1.00 33.31 H new ATOM 0 HD22 LEU A 79 19.358 3.983 -7.001 1.00 33.31 H new ATOM 0 HD23 LEU A 79 18.509 5.525 -7.265 1.00 33.31 H new ATOM 928 N ARG A 80 16.224 5.215 -2.762 1.00 3.54 N ATOM 929 CA ARG A 80 15.300 4.506 -1.885 1.00 3.44 C ATOM 930 C ARG A 80 13.881 4.546 -2.444 1.00 62.10 C ATOM 931 O ARG A 80 13.046 3.706 -2.107 1.00 32.31 O ATOM 932 CB ARG A 80 15.324 5.117 -0.482 1.00 43.23 C ATOM 933 CG ARG A 80 16.366 4.497 0.434 1.00 31.15 C ATOM 934 CD ARG A 80 16.394 5.184 1.791 1.00 60.21 C ATOM 935 NE ARG A 80 17.626 4.900 2.522 1.00 11.45 N ATOM 936 CZ ARG A 80 17.864 3.750 3.142 1.00 4.14 C ATOM 937 NH1 ARG A 80 16.960 2.781 3.119 1.00 62.41 N ATOM 938 NH2 ARG A 80 19.010 3.567 3.787 1.00 13.52 N ATOM 0 H ARG A 80 16.674 6.024 -2.334 1.00 3.54 H new ATOM 0 HA ARG A 80 15.620 3.466 -1.827 1.00 3.44 H new ATOM 0 HB2 ARG A 80 15.515 6.187 -0.564 1.00 43.23 H new ATOM 0 HB3 ARG A 80 14.340 5.003 -0.028 1.00 43.23 H new ATOM 0 HG2 ARG A 80 16.151 3.437 0.566 1.00 31.15 H new ATOM 0 HG3 ARG A 80 17.349 4.568 -0.031 1.00 31.15 H new ATOM 0 HD2 ARG A 80 16.293 6.261 1.655 1.00 60.21 H new ATOM 0 HD3 ARG A 80 15.538 4.856 2.381 1.00 60.21 H new ATOM 0 HE ARG A 80 18.343 5.625 2.558 1.00 11.45 H new ATOM 0 HH11 ARG A 80 16.079 2.917 2.624 1.00 62.41 H new ATOM 0 HH12 ARG A 80 17.146 1.899 3.596 1.00 62.41 H new ATOM 0 HH21 ARG A 80 19.708 4.310 3.807 1.00 13.52 H new ATOM 0 HH22 ARG A 80 19.192 2.683 4.263 1.00 13.52 H new ATOM 952 N LEU A 81 13.615 5.527 -3.300 1.00 23.35 N ATOM 953 CA LEU A 81 12.297 5.677 -3.906 1.00 30.41 C ATOM 954 C LEU A 81 12.239 4.980 -5.261 1.00 74.44 C ATOM 955 O LEU A 81 11.197 4.453 -5.657 1.00 4.43 O ATOM 956 CB LEU A 81 11.953 7.159 -4.066 1.00 63.55 C ATOM 957 CG LEU A 81 10.523 7.472 -4.507 1.00 32.15 C ATOM 958 CD1 LEU A 81 9.625 7.679 -3.296 1.00 44.53 C ATOM 959 CD2 LEU A 81 10.498 8.698 -5.407 1.00 44.04 C ATOM 0 H LEU A 81 14.295 6.230 -3.590 1.00 23.35 H new ATOM 0 HA LEU A 81 11.565 5.210 -3.246 1.00 30.41 H new ATOM 0 HB2 LEU A 81 12.136 7.659 -3.115 1.00 63.55 H new ATOM 0 HB3 LEU A 81 12.639 7.594 -4.792 1.00 63.55 H new ATOM 0 HG LEU A 81 10.144 6.622 -5.075 1.00 32.15 H new ATOM 0 HD11 LEU A 81 8.611 7.901 -3.629 1.00 44.53 H new ATOM 0 HD12 LEU A 81 9.618 6.774 -2.689 1.00 44.53 H new ATOM 0 HD13 LEU A 81 10.002 8.511 -2.701 1.00 44.53 H new ATOM 0 HD21 LEU A 81 9.472 8.905 -5.711 1.00 44.04 H new ATOM 0 HD22 LEU A 81 10.896 9.556 -4.865 1.00 44.04 H new ATOM 0 HD23 LEU A 81 11.108 8.513 -6.291 1.00 44.04 H new ATOM 971 N LEU A 82 13.363 4.978 -5.969 1.00 22.45 N ATOM 972 CA LEU A 82 13.441 4.343 -7.280 1.00 24.33 C ATOM 973 C LEU A 82 13.088 2.862 -7.190 1.00 33.35 C ATOM 974 O LEU A 82 12.429 2.317 -8.075 1.00 33.25 O ATOM 975 CB LEU A 82 14.844 4.509 -7.866 1.00 25.02 C ATOM 976 CG LEU A 82 14.921 4.691 -9.382 1.00 63.10 C ATOM 977 CD1 LEU A 82 16.368 4.819 -9.832 1.00 25.23 C ATOM 978 CD2 LEU A 82 14.240 3.531 -10.094 1.00 24.24 C ATOM 0 H LEU A 82 14.233 5.409 -5.657 1.00 22.45 H new ATOM 0 HA LEU A 82 12.719 4.830 -7.936 1.00 24.33 H new ATOM 0 HB2 LEU A 82 15.314 5.371 -7.392 1.00 25.02 H new ATOM 0 HB3 LEU A 82 15.435 3.634 -7.595 1.00 25.02 H new ATOM 0 HG LEU A 82 14.398 5.610 -9.645 1.00 63.10 H new ATOM 0 HD11 LEU A 82 16.403 4.948 -10.914 1.00 25.23 H new ATOM 0 HD12 LEU A 82 16.824 5.683 -9.349 1.00 25.23 H new ATOM 0 HD13 LEU A 82 16.916 3.918 -9.556 1.00 25.23 H new ATOM 0 HD21 LEU A 82 14.305 3.678 -11.172 1.00 24.24 H new ATOM 0 HD22 LEU A 82 14.735 2.598 -9.824 1.00 24.24 H new ATOM 0 HD23 LEU A 82 13.192 3.486 -9.796 1.00 24.24 H new ATOM 990 N GLN A 83 13.529 2.218 -6.114 1.00 34.33 N ATOM 991 CA GLN A 83 13.257 0.800 -5.908 1.00 11.02 C ATOM 992 C GLN A 83 11.763 0.553 -5.726 1.00 30.12 C ATOM 993 O GLN A 83 11.181 -0.312 -6.382 1.00 12.50 O ATOM 994 CB GLN A 83 14.023 0.284 -4.689 1.00 24.03 C ATOM 995 CG GLN A 83 15.405 -0.255 -5.022 1.00 43.33 C ATOM 996 CD GLN A 83 16.249 -0.501 -3.787 1.00 63.13 C ATOM 997 OE1 GLN A 83 16.437 0.393 -2.961 1.00 64.54 O ATOM 998 NE2 GLN A 83 16.763 -1.718 -3.654 1.00 63.34 N ATOM 0 H GLN A 83 14.076 2.655 -5.372 1.00 34.33 H new ATOM 0 HA GLN A 83 13.591 0.260 -6.794 1.00 11.02 H new ATOM 0 HB2 GLN A 83 14.122 1.092 -3.964 1.00 24.03 H new ATOM 0 HB3 GLN A 83 13.440 -0.504 -4.211 1.00 24.03 H new ATOM 0 HG2 GLN A 83 15.303 -1.186 -5.579 1.00 43.33 H new ATOM 0 HG3 GLN A 83 15.919 0.452 -5.674 1.00 43.33 H new ATOM 0 HE21 GLN A 83 16.581 -2.429 -4.363 1.00 63.34 H new ATOM 0 HE22 GLN A 83 17.339 -1.942 -2.843 1.00 63.34 H new