USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 485 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 22 SER OG : rot 18:sc= 0.704 USER MOD Single : A 29 MET CE :methyl -148:sc= -1.15 (180deg=-3.24!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot -27:sc= 1.26 USER MOD Single : A 47 HIS : no HD1:sc= -0.0769 X(o=-0.077,f=-0.081) USER MOD Single : A 48 ASN : amide:sc= -0.678 K(o=-0.68,f=-1.9) USER MOD Single : A 57 SER OG : rot -62:sc= 1.23 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0048 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 HIS : no HD1:sc= -0.994 K(o=-0.99,f=-2.1) USER MOD Single : A 75 LYS NZ :NH3+ 142:sc= 0.437 (180deg=0.0556) USER MOD Single : A 81 THR OG1 : rot 77:sc= -3.04! USER MOD Single : A 83 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.024) USER MOD Single : A 85 SER OG : rot 180:sc= -3.16! USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 22 3.069 2.712 -10.044 1.00 4.23 N ATOM 2 CA SER A 22 2.127 3.181 -9.035 1.00 55.42 C ATOM 3 C SER A 22 2.434 2.564 -7.674 1.00 65.25 C ATOM 4 O SER A 22 2.650 1.358 -7.562 1.00 33.21 O ATOM 5 CB SER A 22 0.693 2.842 -9.449 1.00 64.03 C ATOM 6 OG SER A 22 0.616 2.563 -10.836 1.00 71.25 O ATOM 0 HA SER A 22 2.229 4.263 -8.955 1.00 55.42 H new ATOM 0 HB2 SER A 22 0.341 1.981 -8.881 1.00 64.03 H new ATOM 0 HB3 SER A 22 0.034 3.675 -9.205 1.00 64.03 H new ATOM 0 HG SER A 22 1.511 2.360 -11.179 1.00 71.25 H new ATOM 12 N GLY A 23 2.454 3.401 -6.642 1.00 13.40 N ATOM 13 CA GLY A 23 2.736 2.921 -5.302 1.00 63.11 C ATOM 14 C GLY A 23 1.702 3.377 -4.292 1.00 73.14 C ATOM 15 O GLY A 23 0.531 3.003 -4.379 1.00 63.14 O ATOM 0 H GLY A 23 2.280 4.404 -6.710 1.00 13.40 H new ATOM 0 HA2 GLY A 23 2.775 1.832 -5.311 1.00 63.11 H new ATOM 0 HA3 GLY A 23 3.720 3.273 -4.993 1.00 63.11 H new ATOM 19 N LEU A 24 2.132 4.185 -3.331 1.00 4.54 N ATOM 20 CA LEU A 24 1.235 4.692 -2.298 1.00 1.20 C ATOM 21 C LEU A 24 1.787 5.971 -1.677 1.00 1.15 C ATOM 22 O LEU A 24 2.984 6.080 -1.416 1.00 4.05 O ATOM 23 CB LEU A 24 1.025 3.634 -1.213 1.00 53.24 C ATOM 24 CG LEU A 24 2.293 3.054 -0.586 1.00 50.25 C ATOM 25 CD1 LEU A 24 2.455 3.546 0.843 1.00 11.43 C ATOM 26 CD2 LEU A 24 2.261 1.533 -0.629 1.00 2.35 C ATOM 0 H LEU A 24 3.097 4.504 -3.245 1.00 4.54 H new ATOM 0 HA LEU A 24 0.277 4.921 -2.764 1.00 1.20 H new ATOM 0 HB2 LEU A 24 0.419 4.072 -0.420 1.00 53.24 H new ATOM 0 HB3 LEU A 24 0.447 2.814 -1.640 1.00 53.24 H new ATOM 0 HG LEU A 24 3.151 3.396 -1.165 1.00 50.25 H new ATOM 0 HD11 LEU A 24 3.363 3.123 1.273 1.00 11.43 H new ATOM 0 HD12 LEU A 24 2.524 4.634 0.848 1.00 11.43 H new ATOM 0 HD13 LEU A 24 1.594 3.235 1.435 1.00 11.43 H new ATOM 0 HD21 LEU A 24 3.171 1.137 -0.179 1.00 2.35 H new ATOM 0 HD22 LEU A 24 1.395 1.171 -0.075 1.00 2.35 H new ATOM 0 HD23 LEU A 24 2.194 1.200 -1.665 1.00 2.35 H new ATOM 38 N GLY A 25 0.904 6.937 -1.440 1.00 4.10 N ATOM 39 CA GLY A 25 1.322 8.195 -0.849 1.00 31.11 C ATOM 40 C GLY A 25 0.516 9.372 -1.361 1.00 41.13 C ATOM 41 O GLY A 25 -0.406 9.201 -2.158 1.00 65.14 O ATOM 0 H GLY A 25 -0.093 6.871 -1.647 1.00 4.10 H new ATOM 0 HA2 GLY A 25 1.223 8.135 0.235 1.00 31.11 H new ATOM 0 HA3 GLY A 25 2.378 8.361 -1.064 1.00 31.11 H new ATOM 45 N GLU A 26 0.863 10.570 -0.901 1.00 42.13 N ATOM 46 CA GLU A 26 0.163 11.780 -1.317 1.00 72.42 C ATOM 47 C GLU A 26 1.132 12.951 -1.451 1.00 31.23 C ATOM 48 O GLU A 26 0.909 14.022 -0.888 1.00 13.13 O ATOM 49 CB GLU A 26 -0.940 12.127 -0.315 1.00 4.43 C ATOM 50 CG GLU A 26 -0.430 12.345 1.100 1.00 45.01 C ATOM 51 CD GLU A 26 -1.060 11.396 2.100 1.00 34.20 C ATOM 52 OE1 GLU A 26 -0.713 10.196 2.079 1.00 12.31 O ATOM 53 OE2 GLU A 26 -1.901 11.852 2.903 1.00 61.20 O ATOM 0 H GLU A 26 1.624 10.729 -0.241 1.00 42.13 H new ATOM 0 HA GLU A 26 -0.288 11.592 -2.291 1.00 72.42 H new ATOM 0 HB2 GLU A 26 -1.453 13.028 -0.650 1.00 4.43 H new ATOM 0 HB3 GLU A 26 -1.678 11.324 -0.307 1.00 4.43 H new ATOM 0 HG2 GLU A 26 0.652 12.217 1.116 1.00 45.01 H new ATOM 0 HG3 GLU A 26 -0.634 13.372 1.401 1.00 45.01 H new ATOM 60 N ALA A 27 2.209 12.738 -2.200 1.00 31.44 N ATOM 61 CA ALA A 27 3.211 13.775 -2.409 1.00 25.23 C ATOM 62 C ALA A 27 4.246 13.338 -3.440 1.00 42.02 C ATOM 63 O ALA A 27 4.061 12.341 -4.136 1.00 73.32 O ATOM 64 CB ALA A 27 3.890 14.126 -1.093 1.00 64.50 C ATOM 0 H ALA A 27 2.410 11.856 -2.672 1.00 31.44 H new ATOM 0 HA ALA A 27 2.706 14.662 -2.792 1.00 25.23 H new ATOM 0 HB1 ALA A 27 4.636 14.902 -1.264 1.00 64.50 H new ATOM 0 HB2 ALA A 27 3.145 14.489 -0.385 1.00 64.50 H new ATOM 0 HB3 ALA A 27 4.376 13.239 -0.686 1.00 64.50 H new ATOM 70 N GLY A 28 5.337 14.093 -3.534 1.00 21.43 N ATOM 71 CA GLY A 28 6.385 13.767 -4.484 1.00 12.43 C ATOM 72 C GLY A 28 6.336 14.640 -5.722 1.00 74.13 C ATOM 73 O GLY A 28 7.259 15.410 -5.984 1.00 62.21 O ATOM 0 H GLY A 28 5.514 14.924 -2.970 1.00 21.43 H new ATOM 0 HA2 GLY A 28 7.356 13.879 -4.002 1.00 12.43 H new ATOM 0 HA3 GLY A 28 6.294 12.721 -4.777 1.00 12.43 H new ATOM 77 N MET A 29 5.256 14.518 -6.487 1.00 53.43 N ATOM 78 CA MET A 29 5.091 15.303 -7.706 1.00 34.53 C ATOM 79 C MET A 29 4.409 16.634 -7.407 1.00 50.10 C ATOM 80 O MET A 29 4.467 17.566 -8.210 1.00 22.44 O ATOM 81 CB MET A 29 4.275 14.519 -8.736 1.00 21.53 C ATOM 82 CG MET A 29 4.351 15.098 -10.139 1.00 74.20 C ATOM 83 SD MET A 29 2.728 15.512 -10.808 1.00 1.14 S ATOM 84 CE MET A 29 3.166 16.016 -12.470 1.00 15.23 C ATOM 0 H MET A 29 4.483 13.884 -6.285 1.00 53.43 H new ATOM 0 HA MET A 29 6.081 15.506 -8.115 1.00 34.53 H new ATOM 0 HB2 MET A 29 4.627 13.488 -8.758 1.00 21.53 H new ATOM 0 HB3 MET A 29 3.233 14.493 -8.418 1.00 21.53 H new ATOM 0 HG2 MET A 29 4.973 15.993 -10.125 1.00 74.20 H new ATOM 0 HG3 MET A 29 4.839 14.380 -10.798 1.00 74.20 H new ATOM 0 HE1 MET A 29 2.476 16.788 -12.810 1.00 15.23 H new ATOM 0 HE2 MET A 29 4.182 16.410 -12.475 1.00 15.23 H new ATOM 0 HE3 MET A 29 3.107 15.157 -13.138 1.00 15.23 H new ATOM 94 N SER A 30 3.763 16.716 -6.248 1.00 41.52 N ATOM 95 CA SER A 30 3.067 17.933 -5.846 1.00 32.10 C ATOM 96 C SER A 30 4.058 19.056 -5.557 1.00 42.12 C ATOM 97 O SER A 30 4.178 20.007 -6.329 1.00 54.01 O ATOM 98 CB SER A 30 2.205 17.668 -4.610 1.00 61.40 C ATOM 99 OG SER A 30 0.840 17.524 -4.961 1.00 52.04 O ATOM 0 H SER A 30 3.707 15.955 -5.571 1.00 41.52 H new ATOM 0 HA SER A 30 2.424 18.243 -6.670 1.00 32.10 H new ATOM 0 HB2 SER A 30 2.552 16.765 -4.108 1.00 61.40 H new ATOM 0 HB3 SER A 30 2.317 18.489 -3.902 1.00 61.40 H new ATOM 0 HG SER A 30 0.311 17.354 -4.154 1.00 52.04 H new ATOM 105 N ALA A 31 4.767 18.938 -4.439 1.00 42.04 N ATOM 106 CA ALA A 31 5.750 19.941 -4.048 1.00 52.24 C ATOM 107 C ALA A 31 6.781 20.158 -5.150 1.00 63.13 C ATOM 108 O ALA A 31 7.437 21.199 -5.204 1.00 32.53 O ATOM 109 CB ALA A 31 6.436 19.532 -2.754 1.00 32.54 C ATOM 0 H ALA A 31 4.679 18.158 -3.788 1.00 42.04 H new ATOM 0 HA ALA A 31 5.226 20.883 -3.886 1.00 52.24 H new ATOM 0 HB1 ALA A 31 7.167 20.290 -2.474 1.00 32.54 H new ATOM 0 HB2 ALA A 31 5.693 19.436 -1.963 1.00 32.54 H new ATOM 0 HB3 ALA A 31 6.941 18.576 -2.896 1.00 32.54 H new ATOM 115 N TRP A 32 6.920 19.170 -6.026 1.00 64.44 N ATOM 116 CA TRP A 32 7.874 19.253 -7.127 1.00 72.31 C ATOM 117 C TRP A 32 7.534 20.414 -8.055 1.00 71.31 C ATOM 118 O TRP A 32 8.412 21.181 -8.453 1.00 15.24 O ATOM 119 CB TRP A 32 7.890 17.942 -7.915 1.00 20.31 C ATOM 120 CG TRP A 32 8.893 17.930 -9.029 1.00 1.35 C ATOM 121 CD1 TRP A 32 10.247 17.796 -8.911 1.00 0.14 C ATOM 122 CD2 TRP A 32 8.621 18.060 -10.428 1.00 41.12 C ATOM 123 NE1 TRP A 32 10.833 17.835 -10.153 1.00 22.22 N ATOM 124 CE2 TRP A 32 9.857 17.995 -11.101 1.00 3.05 C ATOM 125 CE3 TRP A 32 7.454 18.223 -11.179 1.00 71.21 C ATOM 126 CZ2 TRP A 32 9.956 18.088 -12.486 1.00 44.51 C ATOM 127 CZ3 TRP A 32 7.554 18.316 -12.554 1.00 60.32 C ATOM 128 CH2 TRP A 32 8.798 18.248 -13.196 1.00 74.43 C ATOM 0 H TRP A 32 6.385 18.302 -5.996 1.00 64.44 H new ATOM 0 HA TRP A 32 8.864 19.427 -6.705 1.00 72.31 H new ATOM 0 HB2 TRP A 32 8.105 17.119 -7.233 1.00 20.31 H new ATOM 0 HB3 TRP A 32 6.897 17.762 -8.328 1.00 20.31 H new ATOM 0 HD1 TRP A 32 10.779 17.677 -7.979 1.00 0.14 H new ATOM 0 HE1 TRP A 32 11.833 17.757 -10.339 1.00 22.22 H new ATOM 0 HE3 TRP A 32 6.491 18.275 -10.693 1.00 71.21 H new ATOM 0 HZ2 TRP A 32 10.914 18.036 -12.983 1.00 44.51 H new ATOM 0 HZ3 TRP A 32 6.658 18.443 -13.144 1.00 60.32 H new ATOM 0 HH2 TRP A 32 8.843 18.323 -14.272 1.00 74.43 H new ATOM 139 N LEU A 33 6.256 20.537 -8.397 1.00 43.51 N ATOM 140 CA LEU A 33 5.800 21.606 -9.279 1.00 44.41 C ATOM 141 C LEU A 33 5.872 22.959 -8.577 1.00 71.15 C ATOM 142 O LEU A 33 5.814 24.007 -9.221 1.00 20.21 O ATOM 143 CB LEU A 33 4.369 21.335 -9.744 1.00 15.12 C ATOM 144 CG LEU A 33 4.196 20.213 -10.768 1.00 25.42 C ATOM 145 CD1 LEU A 33 3.207 19.175 -10.261 1.00 21.20 C ATOM 146 CD2 LEU A 33 3.742 20.777 -12.106 1.00 71.41 C ATOM 0 H LEU A 33 5.518 19.910 -8.077 1.00 43.51 H new ATOM 0 HA LEU A 33 6.458 21.633 -10.147 1.00 44.41 H new ATOM 0 HB2 LEU A 33 3.763 21.098 -8.869 1.00 15.12 H new ATOM 0 HB3 LEU A 33 3.967 22.254 -10.171 1.00 15.12 H new ATOM 0 HG LEU A 33 5.161 19.726 -10.911 1.00 25.42 H new ATOM 0 HD11 LEU A 33 3.097 18.384 -11.003 1.00 21.20 H new ATOM 0 HD12 LEU A 33 3.574 18.748 -9.328 1.00 21.20 H new ATOM 0 HD13 LEU A 33 2.240 19.648 -10.088 1.00 21.20 H new ATOM 0 HD21 LEU A 33 3.624 19.964 -12.822 1.00 71.41 H new ATOM 0 HD22 LEU A 33 2.789 21.291 -11.980 1.00 71.41 H new ATOM 0 HD23 LEU A 33 4.487 21.481 -12.476 1.00 71.41 H new ATOM 158 N ARG A 34 6.000 22.928 -7.255 1.00 60.40 N ATOM 159 CA ARG A 34 6.081 24.151 -6.466 1.00 53.01 C ATOM 160 C ARG A 34 7.454 24.800 -6.609 1.00 1.33 C ATOM 161 O ARG A 34 7.610 26.001 -6.388 1.00 71.13 O ATOM 162 CB ARG A 34 5.796 23.853 -4.993 1.00 22.21 C ATOM 163 CG ARG A 34 4.402 24.263 -4.547 1.00 5.45 C ATOM 164 CD ARG A 34 3.333 23.399 -5.195 1.00 34.22 C ATOM 165 NE ARG A 34 2.407 22.844 -4.211 1.00 21.42 N ATOM 166 CZ ARG A 34 1.658 21.769 -4.431 1.00 54.22 C ATOM 167 NH1 ARG A 34 1.725 21.137 -5.595 1.00 14.51 N ATOM 168 NH2 ARG A 34 0.839 21.324 -3.486 1.00 44.41 N ATOM 0 H ARG A 34 6.050 22.069 -6.707 1.00 60.40 H new ATOM 0 HA ARG A 34 5.329 24.846 -6.841 1.00 53.01 H new ATOM 0 HB2 ARG A 34 5.926 22.785 -4.815 1.00 22.21 H new ATOM 0 HB3 ARG A 34 6.532 24.370 -4.377 1.00 22.21 H new ATOM 0 HG2 ARG A 34 4.328 24.183 -3.462 1.00 5.45 H new ATOM 0 HG3 ARG A 34 4.230 25.309 -4.802 1.00 5.45 H new ATOM 0 HD2 ARG A 34 2.778 23.993 -5.921 1.00 34.22 H new ATOM 0 HD3 ARG A 34 3.808 22.586 -5.745 1.00 34.22 H new ATOM 0 HE ARG A 34 2.331 23.307 -3.305 1.00 21.42 H new ATOM 0 HH11 ARG A 34 2.353 21.476 -6.324 1.00 14.51 H new ATOM 0 HH12 ARG A 34 1.149 20.312 -5.761 1.00 14.51 H new ATOM 0 HH21 ARG A 34 0.784 21.808 -2.590 1.00 44.41 H new ATOM 0 HH22 ARG A 34 0.265 20.499 -3.656 1.00 44.41 H new ATOM 182 N ALA A 35 8.447 23.998 -6.978 1.00 71.23 N ATOM 183 CA ALA A 35 9.806 24.494 -7.152 1.00 3.24 C ATOM 184 C ALA A 35 9.871 25.545 -8.255 1.00 15.13 C ATOM 185 O ALA A 35 10.763 26.393 -8.266 1.00 25.12 O ATOM 186 CB ALA A 35 10.753 23.344 -7.460 1.00 71.33 C ATOM 0 H ALA A 35 8.335 23.001 -7.162 1.00 71.23 H new ATOM 0 HA ALA A 35 10.116 24.965 -6.219 1.00 3.24 H new ATOM 0 HB1 ALA A 35 11.764 23.730 -7.587 1.00 71.33 H new ATOM 0 HB2 ALA A 35 10.738 22.630 -6.637 1.00 71.33 H new ATOM 0 HB3 ALA A 35 10.436 22.847 -8.377 1.00 71.33 H new ATOM 192 N ILE A 36 8.920 25.483 -9.181 1.00 15.04 N ATOM 193 CA ILE A 36 8.869 26.430 -10.288 1.00 12.05 C ATOM 194 C ILE A 36 7.543 27.183 -10.306 1.00 41.32 C ATOM 195 O ILE A 36 7.447 28.278 -10.860 1.00 33.15 O ATOM 196 CB ILE A 36 9.064 25.724 -11.642 1.00 62.31 C ATOM 197 CG1 ILE A 36 8.385 24.353 -11.630 1.00 24.55 C ATOM 198 CG2 ILE A 36 10.546 25.584 -11.958 1.00 11.50 C ATOM 199 CD1 ILE A 36 7.722 23.995 -12.941 1.00 61.41 C ATOM 0 H ILE A 36 8.174 24.787 -9.187 1.00 15.04 H new ATOM 0 HA ILE A 36 9.684 27.138 -10.136 1.00 12.05 H new ATOM 0 HB ILE A 36 8.602 26.331 -12.421 1.00 62.31 H new ATOM 0 HG12 ILE A 36 9.126 23.592 -11.387 1.00 24.55 H new ATOM 0 HG13 ILE A 36 7.637 24.334 -10.837 1.00 24.55 H new ATOM 0 HG21 ILE A 36 10.668 25.083 -12.918 1.00 11.50 H new ATOM 0 HG22 ILE A 36 11.003 26.572 -12.004 1.00 11.50 H new ATOM 0 HG23 ILE A 36 11.030 24.996 -11.178 1.00 11.50 H new ATOM 0 HD11 ILE A 36 7.262 23.010 -12.859 1.00 61.41 H new ATOM 0 HD12 ILE A 36 6.957 24.735 -13.176 1.00 61.41 H new ATOM 0 HD13 ILE A 36 8.469 23.981 -13.735 1.00 61.41 H new ATOM 211 N GLY A 37 6.522 26.589 -9.695 1.00 43.33 N ATOM 212 CA GLY A 37 5.216 27.219 -9.652 1.00 14.23 C ATOM 213 C GLY A 37 4.310 26.754 -10.775 1.00 42.40 C ATOM 214 O GLY A 37 3.702 27.570 -11.470 1.00 62.52 O ATOM 0 H GLY A 37 6.577 25.683 -9.229 1.00 43.33 H new ATOM 0 HA2 GLY A 37 4.743 27.002 -8.694 1.00 14.23 H new ATOM 0 HA3 GLY A 37 5.336 28.301 -9.710 1.00 14.23 H new ATOM 218 N LEU A 38 4.220 25.441 -10.955 1.00 44.44 N ATOM 219 CA LEU A 38 3.384 24.869 -12.004 1.00 75.41 C ATOM 220 C LEU A 38 2.420 23.836 -11.429 1.00 21.44 C ATOM 221 O LEU A 38 1.889 22.996 -12.155 1.00 42.30 O ATOM 222 CB LEU A 38 4.254 24.224 -13.084 1.00 45.51 C ATOM 223 CG LEU A 38 4.658 25.129 -14.249 1.00 52.11 C ATOM 224 CD1 LEU A 38 5.483 24.355 -15.265 1.00 73.14 C ATOM 225 CD2 LEU A 38 3.425 25.732 -14.908 1.00 25.13 C ATOM 0 H LEU A 38 4.716 24.753 -10.388 1.00 44.44 H new ATOM 0 HA LEU A 38 2.802 25.676 -12.449 1.00 75.41 H new ATOM 0 HB2 LEU A 38 5.161 23.845 -12.613 1.00 45.51 H new ATOM 0 HB3 LEU A 38 3.720 23.363 -13.487 1.00 45.51 H new ATOM 0 HG LEU A 38 5.271 25.941 -13.858 1.00 52.11 H new ATOM 0 HD11 LEU A 38 5.761 25.015 -16.087 1.00 73.14 H new ATOM 0 HD12 LEU A 38 6.384 23.972 -14.786 1.00 73.14 H new ATOM 0 HD13 LEU A 38 4.896 23.522 -15.652 1.00 73.14 H new ATOM 0 HD21 LEU A 38 3.731 26.373 -15.735 1.00 25.13 H new ATOM 0 HD22 LEU A 38 2.787 24.933 -15.285 1.00 25.13 H new ATOM 0 HD23 LEU A 38 2.873 26.322 -14.176 1.00 25.13 H new ATOM 237 N GLU A 39 2.198 23.905 -10.120 1.00 3.33 N ATOM 238 CA GLU A 39 1.297 22.976 -9.448 1.00 3.43 C ATOM 239 C GLU A 39 -0.090 23.008 -10.083 1.00 64.34 C ATOM 240 O GLU A 39 -0.848 22.042 -9.992 1.00 63.03 O ATOM 241 CB GLU A 39 1.196 23.316 -7.959 1.00 51.12 C ATOM 242 CG GLU A 39 0.979 24.795 -7.686 1.00 34.11 C ATOM 243 CD GLU A 39 0.052 25.041 -6.511 1.00 3.11 C ATOM 244 OE1 GLU A 39 -1.175 25.123 -6.731 1.00 5.04 O ATOM 245 OE2 GLU A 39 0.553 25.152 -5.373 1.00 23.14 O ATOM 0 H GLU A 39 2.630 24.594 -9.504 1.00 3.33 H new ATOM 0 HA GLU A 39 1.705 21.971 -9.557 1.00 3.43 H new ATOM 0 HB2 GLU A 39 0.374 22.750 -7.521 1.00 51.12 H new ATOM 0 HB3 GLU A 39 2.109 22.993 -7.458 1.00 51.12 H new ATOM 0 HG2 GLU A 39 1.941 25.270 -7.491 1.00 34.11 H new ATOM 0 HG3 GLU A 39 0.565 25.268 -8.576 1.00 34.11 H new ATOM 252 N ARG A 40 -0.414 24.125 -10.727 1.00 31.54 N ATOM 253 CA ARG A 40 -1.710 24.283 -11.376 1.00 2.21 C ATOM 254 C ARG A 40 -1.930 23.195 -12.423 1.00 13.04 C ATOM 255 O ARG A 40 -3.068 22.864 -12.758 1.00 64.42 O ATOM 256 CB ARG A 40 -1.811 25.663 -12.030 1.00 21.43 C ATOM 257 CG ARG A 40 -1.375 26.801 -11.121 1.00 62.44 C ATOM 258 CD ARG A 40 -2.424 27.900 -11.063 1.00 45.23 C ATOM 259 NE ARG A 40 -1.874 29.155 -10.556 1.00 21.50 N ATOM 260 CZ ARG A 40 -2.530 30.309 -10.584 1.00 13.03 C ATOM 261 NH1 ARG A 40 -3.754 30.368 -11.091 1.00 62.32 N ATOM 262 NH2 ARG A 40 -1.963 31.408 -10.103 1.00 30.13 N ATOM 0 H ARG A 40 0.203 24.933 -10.813 1.00 31.54 H new ATOM 0 HA ARG A 40 -2.484 24.191 -10.614 1.00 2.21 H new ATOM 0 HB2 ARG A 40 -1.198 25.674 -12.932 1.00 21.43 H new ATOM 0 HB3 ARG A 40 -2.841 25.833 -12.343 1.00 21.43 H new ATOM 0 HG2 ARG A 40 -1.193 26.417 -10.117 1.00 62.44 H new ATOM 0 HG3 ARG A 40 -0.433 27.214 -11.480 1.00 62.44 H new ATOM 0 HD2 ARG A 40 -2.836 28.061 -12.059 1.00 45.23 H new ATOM 0 HD3 ARG A 40 -3.248 27.581 -10.425 1.00 45.23 H new ATOM 0 HE ARG A 40 -0.935 29.144 -10.159 1.00 21.50 H new ATOM 0 HH11 ARG A 40 -4.194 29.525 -11.461 1.00 62.32 H new ATOM 0 HH12 ARG A 40 -4.255 31.256 -11.111 1.00 62.32 H new ATOM 0 HH21 ARG A 40 -1.022 31.367 -9.711 1.00 30.13 H new ATOM 0 HH22 ARG A 40 -2.468 32.294 -10.125 1.00 30.13 H new ATOM 276 N TYR A 41 -0.836 22.644 -12.935 1.00 23.44 N ATOM 277 CA TYR A 41 -0.909 21.595 -13.945 1.00 51.12 C ATOM 278 C TYR A 41 -0.715 20.218 -13.317 1.00 14.41 C ATOM 279 O TYR A 41 -0.720 19.202 -14.010 1.00 52.14 O ATOM 280 CB TYR A 41 0.146 21.827 -15.028 1.00 60.22 C ATOM 281 CG TYR A 41 -0.388 22.537 -16.252 1.00 2.25 C ATOM 282 CD1 TYR A 41 -1.513 22.067 -16.916 1.00 75.05 C ATOM 283 CD2 TYR A 41 0.233 23.679 -16.742 1.00 2.41 C ATOM 284 CE1 TYR A 41 -2.004 22.712 -18.035 1.00 10.41 C ATOM 285 CE2 TYR A 41 -0.251 24.332 -17.859 1.00 13.32 C ATOM 286 CZ TYR A 41 -1.370 23.845 -18.502 1.00 63.31 C ATOM 287 OH TYR A 41 -1.856 24.491 -19.615 1.00 51.31 O ATOM 0 H TYR A 41 0.113 22.906 -12.667 1.00 23.44 H new ATOM 0 HA TYR A 41 -1.900 21.631 -14.398 1.00 51.12 H new ATOM 0 HB2 TYR A 41 0.964 22.412 -14.607 1.00 60.22 H new ATOM 0 HB3 TYR A 41 0.563 20.866 -15.329 1.00 60.22 H new ATOM 0 HD1 TYR A 41 -2.013 21.182 -16.552 1.00 75.05 H new ATOM 0 HD2 TYR A 41 1.109 24.063 -16.241 1.00 2.41 H new ATOM 0 HE1 TYR A 41 -2.879 22.332 -18.541 1.00 10.41 H new ATOM 0 HE2 TYR A 41 0.244 25.219 -18.227 1.00 13.32 H new ATOM 0 HH TYR A 41 -2.329 23.850 -20.185 1.00 51.31 H new ATOM 297 N GLU A 42 -0.546 20.195 -11.999 1.00 3.34 N ATOM 298 CA GLU A 42 -0.350 18.944 -11.276 1.00 72.11 C ATOM 299 C GLU A 42 -1.390 17.907 -11.692 1.00 41.31 C ATOM 300 O GLU A 42 -1.062 16.905 -12.326 1.00 30.11 O ATOM 301 CB GLU A 42 -0.428 19.183 -9.767 1.00 10.12 C ATOM 302 CG GLU A 42 -0.176 17.934 -8.939 1.00 2.32 C ATOM 303 CD GLU A 42 -1.349 17.579 -8.047 1.00 35.21 C ATOM 304 OE1 GLU A 42 -1.587 18.308 -7.061 1.00 40.12 O ATOM 305 OE2 GLU A 42 -2.030 16.572 -8.334 1.00 20.00 O ATOM 0 H GLU A 42 -0.541 21.028 -11.410 1.00 3.34 H new ATOM 0 HA GLU A 42 0.640 18.562 -11.525 1.00 72.11 H new ATOM 0 HB2 GLU A 42 0.300 19.945 -9.490 1.00 10.12 H new ATOM 0 HB3 GLU A 42 -1.413 19.579 -9.521 1.00 10.12 H new ATOM 0 HG2 GLU A 42 0.035 17.098 -9.605 1.00 2.32 H new ATOM 0 HG3 GLU A 42 0.711 18.083 -8.324 1.00 2.32 H new ATOM 312 N GLU A 43 -2.644 18.157 -11.330 1.00 13.33 N ATOM 313 CA GLU A 43 -3.732 17.245 -11.664 1.00 44.10 C ATOM 314 C GLU A 43 -3.855 17.076 -13.176 1.00 3.24 C ATOM 315 O GLU A 43 -4.358 16.063 -13.659 1.00 51.11 O ATOM 316 CB GLU A 43 -5.053 17.758 -11.088 1.00 1.21 C ATOM 317 CG GLU A 43 -5.834 16.703 -10.322 1.00 44.23 C ATOM 318 CD GLU A 43 -5.994 17.047 -8.854 1.00 65.30 C ATOM 319 OE1 GLU A 43 -4.999 16.938 -8.107 1.00 1.30 O ATOM 320 OE2 GLU A 43 -7.114 17.425 -8.452 1.00 72.54 O ATOM 0 H GLU A 43 -2.932 18.983 -10.806 1.00 13.33 H new ATOM 0 HA GLU A 43 -3.506 16.274 -11.224 1.00 44.10 H new ATOM 0 HB2 GLU A 43 -4.848 18.599 -10.425 1.00 1.21 H new ATOM 0 HB3 GLU A 43 -5.672 18.137 -11.902 1.00 1.21 H new ATOM 0 HG2 GLU A 43 -6.819 16.587 -10.773 1.00 44.23 H new ATOM 0 HG3 GLU A 43 -5.326 15.743 -10.413 1.00 44.23 H new ATOM 327 N GLY A 44 -3.391 18.078 -13.917 1.00 60.00 N ATOM 328 CA GLY A 44 -3.459 18.022 -15.366 1.00 23.14 C ATOM 329 C GLY A 44 -2.553 16.955 -15.947 1.00 71.25 C ATOM 330 O GLY A 44 -2.891 16.321 -16.948 1.00 34.53 O ATOM 0 H GLY A 44 -2.970 18.927 -13.540 1.00 60.00 H new ATOM 0 HA2 GLY A 44 -4.487 17.827 -15.671 1.00 23.14 H new ATOM 0 HA3 GLY A 44 -3.183 18.993 -15.778 1.00 23.14 H new ATOM 334 N LEU A 45 -1.398 16.756 -15.322 1.00 40.22 N ATOM 335 CA LEU A 45 -0.439 15.759 -15.785 1.00 30.01 C ATOM 336 C LEU A 45 -0.657 14.425 -15.078 1.00 71.25 C ATOM 337 O LEU A 45 -0.389 13.362 -15.639 1.00 42.22 O ATOM 338 CB LEU A 45 0.991 16.248 -15.546 1.00 35.01 C ATOM 339 CG LEU A 45 1.278 17.699 -15.935 1.00 74.41 C ATOM 340 CD1 LEU A 45 1.934 18.441 -14.781 1.00 71.14 C ATOM 341 CD2 LEU A 45 2.157 17.754 -17.176 1.00 74.21 C ATOM 0 H LEU A 45 -1.103 17.272 -14.493 1.00 40.22 H new ATOM 0 HA LEU A 45 -0.592 15.612 -16.854 1.00 30.01 H new ATOM 0 HB2 LEU A 45 1.224 16.123 -14.489 1.00 35.01 H new ATOM 0 HB3 LEU A 45 1.672 15.603 -16.101 1.00 35.01 H new ATOM 0 HG LEU A 45 0.331 18.189 -16.163 1.00 74.41 H new ATOM 0 HD11 LEU A 45 2.131 19.472 -15.076 1.00 71.14 H new ATOM 0 HD12 LEU A 45 1.269 18.431 -13.917 1.00 71.14 H new ATOM 0 HD13 LEU A 45 2.873 17.952 -14.521 1.00 71.14 H new ATOM 0 HD21 LEU A 45 2.351 18.794 -17.439 1.00 74.21 H new ATOM 0 HD22 LEU A 45 3.101 17.248 -16.976 1.00 74.21 H new ATOM 0 HD23 LEU A 45 1.649 17.260 -18.004 1.00 74.21 H new ATOM 353 N VAL A 46 -1.148 14.488 -13.845 1.00 24.44 N ATOM 354 CA VAL A 46 -1.405 13.285 -13.062 1.00 73.52 C ATOM 355 C VAL A 46 -2.606 12.521 -13.608 1.00 72.44 C ATOM 356 O VAL A 46 -2.668 11.294 -13.521 1.00 23.25 O ATOM 357 CB VAL A 46 -1.656 13.622 -11.580 1.00 61.34 C ATOM 358 CG1 VAL A 46 -2.158 12.397 -10.831 1.00 61.33 C ATOM 359 CG2 VAL A 46 -0.390 14.168 -10.937 1.00 53.44 C ATOM 0 H VAL A 46 -1.376 15.359 -13.366 1.00 24.44 H new ATOM 0 HA VAL A 46 -0.515 12.661 -13.139 1.00 73.52 H new ATOM 0 HB VAL A 46 -2.426 14.392 -11.526 1.00 61.34 H new ATOM 0 HG11 VAL A 46 -2.330 12.655 -9.786 1.00 61.33 H new ATOM 0 HG12 VAL A 46 -3.091 12.054 -11.278 1.00 61.33 H new ATOM 0 HG13 VAL A 46 -1.414 11.603 -10.891 1.00 61.33 H new ATOM 0 HG21 VAL A 46 -0.585 14.401 -9.890 1.00 53.44 H new ATOM 0 HG22 VAL A 46 0.402 13.422 -11.001 1.00 53.44 H new ATOM 0 HG23 VAL A 46 -0.078 15.073 -11.458 1.00 53.44 H new ATOM 369 N HIS A 47 -3.560 13.254 -14.173 1.00 71.04 N ATOM 370 CA HIS A 47 -4.760 12.645 -14.736 1.00 14.22 C ATOM 371 C HIS A 47 -4.453 11.968 -16.068 1.00 21.22 C ATOM 372 O HIS A 47 -5.306 11.295 -16.644 1.00 72.41 O ATOM 373 CB HIS A 47 -5.851 13.700 -14.926 1.00 72.44 C ATOM 374 CG HIS A 47 -7.192 13.121 -15.260 1.00 44.04 C ATOM 375 ND1 HIS A 47 -7.851 13.382 -16.443 1.00 45.23 N ATOM 376 CD2 HIS A 47 -7.996 12.289 -14.559 1.00 72.52 C ATOM 377 CE1 HIS A 47 -9.003 12.737 -16.454 1.00 72.14 C ATOM 378 NE2 HIS A 47 -9.116 12.065 -15.323 1.00 4.23 N ATOM 0 H HIS A 47 -3.526 14.270 -14.253 1.00 71.04 H new ATOM 0 HA HIS A 47 -5.115 11.887 -14.037 1.00 14.22 H new ATOM 0 HB2 HIS A 47 -5.936 14.291 -14.014 1.00 72.44 H new ATOM 0 HB3 HIS A 47 -5.551 14.382 -15.721 1.00 72.44 H new ATOM 0 HD2 HIS A 47 -7.795 11.877 -13.581 1.00 72.52 H new ATOM 0 HE1 HIS A 47 -9.730 12.756 -17.253 1.00 72.14 H new ATOM 0 HE2 HIS A 47 -9.906 11.476 -15.059 1.00 4.23 H new ATOM 386 N ASN A 48 -3.229 12.152 -16.551 1.00 65.21 N ATOM 387 CA ASN A 48 -2.809 11.559 -17.816 1.00 51.40 C ATOM 388 C ASN A 48 -1.820 10.421 -17.582 1.00 54.13 C ATOM 389 O ASN A 48 -1.714 9.501 -18.392 1.00 43.43 O ATOM 390 CB ASN A 48 -2.176 12.623 -18.716 1.00 75.41 C ATOM 391 CG ASN A 48 -1.735 12.060 -20.053 1.00 72.15 C ATOM 392 OD1 ASN A 48 -2.203 11.004 -20.480 1.00 54.32 O ATOM 393 ND2 ASN A 48 -0.829 12.764 -20.722 1.00 13.43 N ATOM 0 H ASN A 48 -2.510 12.707 -16.086 1.00 65.21 H new ATOM 0 HA ASN A 48 -3.692 11.153 -18.309 1.00 51.40 H new ATOM 0 HB2 ASN A 48 -2.892 13.428 -18.882 1.00 75.41 H new ATOM 0 HB3 ASN A 48 -1.317 13.061 -18.208 1.00 75.41 H new ATOM 0 HD21 ASN A 48 -0.494 12.435 -21.627 1.00 13.43 H new ATOM 0 HD22 ASN A 48 -0.468 13.634 -20.330 1.00 13.43 H new ATOM 400 N GLY A 49 -1.099 10.490 -16.467 1.00 50.55 N ATOM 401 CA GLY A 49 -0.129 9.460 -16.146 1.00 41.04 C ATOM 402 C GLY A 49 1.265 10.019 -15.943 1.00 1.42 C ATOM 403 O GLY A 49 2.256 9.370 -16.276 1.00 23.45 O ATOM 0 H GLY A 49 -1.170 11.241 -15.780 1.00 50.55 H new ATOM 0 HA2 GLY A 49 -0.443 8.939 -15.242 1.00 41.04 H new ATOM 0 HA3 GLY A 49 -0.108 8.722 -16.948 1.00 41.04 H new ATOM 407 N TRP A 50 1.342 11.228 -15.397 1.00 31.41 N ATOM 408 CA TRP A 50 2.626 11.875 -15.151 1.00 74.13 C ATOM 409 C TRP A 50 2.880 12.029 -13.656 1.00 43.30 C ATOM 410 O TRP A 50 3.872 12.632 -13.245 1.00 21.21 O ATOM 411 CB TRP A 50 2.668 13.244 -15.833 1.00 23.25 C ATOM 412 CG TRP A 50 2.603 13.165 -17.328 1.00 1.41 C ATOM 413 CD1 TRP A 50 1.663 13.736 -18.138 1.00 62.52 C ATOM 414 CD2 TRP A 50 3.514 12.475 -18.190 1.00 40.44 C ATOM 415 NE1 TRP A 50 1.935 13.441 -19.453 1.00 0.44 N ATOM 416 CE2 TRP A 50 3.066 12.670 -19.511 1.00 53.44 C ATOM 417 CE3 TRP A 50 4.666 11.714 -17.976 1.00 33.43 C ATOM 418 CZ2 TRP A 50 3.729 12.130 -20.610 1.00 20.12 C ATOM 419 CZ3 TRP A 50 5.323 11.178 -19.067 1.00 33.42 C ATOM 420 CH2 TRP A 50 4.854 11.388 -20.370 1.00 52.23 C ATOM 0 H TRP A 50 0.531 11.779 -15.117 1.00 31.41 H new ATOM 0 HA TRP A 50 3.410 11.244 -15.570 1.00 74.13 H new ATOM 0 HB2 TRP A 50 1.835 13.848 -15.472 1.00 23.25 H new ATOM 0 HB3 TRP A 50 3.584 13.758 -15.543 1.00 23.25 H new ATOM 0 HD1 TRP A 50 0.829 14.331 -17.796 1.00 62.52 H new ATOM 0 HE1 TRP A 50 1.384 13.747 -20.255 1.00 0.44 H new ATOM 0 HE3 TRP A 50 5.037 11.548 -16.975 1.00 33.43 H new ATOM 0 HZ2 TRP A 50 3.369 12.291 -21.615 1.00 20.12 H new ATOM 0 HZ3 TRP A 50 6.214 10.587 -18.912 1.00 33.42 H new ATOM 0 HH2 TRP A 50 5.391 10.956 -21.202 1.00 52.23 H new ATOM 431 N ASP A 51 1.980 11.482 -12.847 1.00 73.14 N ATOM 432 CA ASP A 51 2.108 11.558 -11.397 1.00 22.03 C ATOM 433 C ASP A 51 3.417 10.926 -10.933 1.00 40.22 C ATOM 434 O ASP A 51 3.902 11.211 -9.838 1.00 14.11 O ATOM 435 CB ASP A 51 0.925 10.863 -10.721 1.00 52.14 C ATOM 436 CG ASP A 51 0.714 11.333 -9.296 1.00 1.34 C ATOM 437 OD1 ASP A 51 1.419 12.273 -8.870 1.00 75.11 O ATOM 438 OD2 ASP A 51 -0.156 10.762 -8.605 1.00 43.25 O ATOM 0 H ASP A 51 1.153 10.981 -13.171 1.00 73.14 H new ATOM 0 HA ASP A 51 2.112 12.610 -11.113 1.00 22.03 H new ATOM 0 HB2 ASP A 51 0.020 11.048 -11.299 1.00 52.14 H new ATOM 0 HB3 ASP A 51 1.090 9.786 -10.724 1.00 52.14 H new ATOM 443 N ASP A 52 3.983 10.067 -11.773 1.00 63.03 N ATOM 444 CA ASP A 52 5.236 9.394 -11.450 1.00 42.40 C ATOM 445 C ASP A 52 6.432 10.250 -11.855 1.00 65.13 C ATOM 446 O ASP A 52 6.819 10.281 -13.024 1.00 44.13 O ATOM 447 CB ASP A 52 5.305 8.035 -12.148 1.00 42.54 C ATOM 448 CG ASP A 52 4.229 7.082 -11.668 1.00 13.20 C ATOM 449 OD1 ASP A 52 4.034 6.978 -10.439 1.00 2.40 O ATOM 450 OD2 ASP A 52 3.581 6.439 -12.521 1.00 2.31 O ATOM 0 H ASP A 52 3.594 9.820 -12.683 1.00 63.03 H new ATOM 0 HA ASP A 52 5.270 9.241 -10.371 1.00 42.40 H new ATOM 0 HB2 ASP A 52 5.206 8.177 -13.224 1.00 42.54 H new ATOM 0 HB3 ASP A 52 6.285 7.590 -11.974 1.00 42.54 H new ATOM 455 N LEU A 53 7.014 10.944 -10.883 1.00 34.52 N ATOM 456 CA LEU A 53 8.166 11.801 -11.138 1.00 11.01 C ATOM 457 C LEU A 53 9.255 11.041 -11.889 1.00 14.02 C ATOM 458 O LEU A 53 10.016 11.627 -12.657 1.00 42.31 O ATOM 459 CB LEU A 53 8.723 12.345 -9.821 1.00 62.13 C ATOM 460 CG LEU A 53 8.243 13.738 -9.414 1.00 10.32 C ATOM 461 CD1 LEU A 53 8.822 14.128 -8.063 1.00 11.43 C ATOM 462 CD2 LEU A 53 8.620 14.763 -10.474 1.00 15.34 C ATOM 0 H LEU A 53 6.707 10.930 -9.911 1.00 34.52 H new ATOM 0 HA LEU A 53 7.837 12.635 -11.758 1.00 11.01 H new ATOM 0 HB2 LEU A 53 8.465 11.647 -9.025 1.00 62.13 H new ATOM 0 HB3 LEU A 53 9.811 12.363 -9.890 1.00 62.13 H new ATOM 0 HG LEU A 53 7.157 13.717 -9.328 1.00 10.32 H new ATOM 0 HD11 LEU A 53 8.470 15.123 -7.789 1.00 11.43 H new ATOM 0 HD12 LEU A 53 8.502 13.409 -7.309 1.00 11.43 H new ATOM 0 HD13 LEU A 53 9.910 14.132 -8.121 1.00 11.43 H new ATOM 0 HD21 LEU A 53 8.270 15.749 -10.167 1.00 15.34 H new ATOM 0 HD22 LEU A 53 9.703 14.783 -10.592 1.00 15.34 H new ATOM 0 HD23 LEU A 53 8.157 14.493 -11.423 1.00 15.34 H new ATOM 474 N GLU A 54 9.320 9.733 -11.662 1.00 32.20 N ATOM 475 CA GLU A 54 10.315 8.893 -12.319 1.00 33.03 C ATOM 476 C GLU A 54 10.074 8.840 -13.825 1.00 15.24 C ATOM 477 O GLU A 54 11.010 8.937 -14.618 1.00 53.53 O ATOM 478 CB GLU A 54 10.285 7.478 -11.737 1.00 12.35 C ATOM 479 CG GLU A 54 11.665 6.892 -11.491 1.00 71.22 C ATOM 480 CD GLU A 54 11.619 5.414 -11.155 1.00 63.23 C ATOM 481 OE1 GLU A 54 11.385 4.604 -12.077 1.00 31.35 O ATOM 482 OE2 GLU A 54 11.818 5.067 -9.972 1.00 54.22 O ATOM 0 H GLU A 54 8.696 9.232 -11.029 1.00 32.20 H new ATOM 0 HA GLU A 54 11.297 9.331 -12.141 1.00 33.03 H new ATOM 0 HB2 GLU A 54 9.733 7.492 -10.797 1.00 12.35 H new ATOM 0 HB3 GLU A 54 9.739 6.826 -12.418 1.00 12.35 H new ATOM 0 HG2 GLU A 54 12.282 7.040 -12.377 1.00 71.22 H new ATOM 0 HG3 GLU A 54 12.145 7.432 -10.675 1.00 71.22 H new ATOM 489 N PHE A 55 8.811 8.685 -14.211 1.00 24.03 N ATOM 490 CA PHE A 55 8.446 8.618 -15.621 1.00 21.52 C ATOM 491 C PHE A 55 8.425 10.010 -16.245 1.00 24.05 C ATOM 492 O PHE A 55 8.864 10.201 -17.380 1.00 32.13 O ATOM 493 CB PHE A 55 7.077 7.953 -15.784 1.00 5.03 C ATOM 494 CG PHE A 55 7.142 6.597 -16.425 1.00 62.44 C ATOM 495 CD1 PHE A 55 7.514 5.484 -15.688 1.00 62.14 C ATOM 496 CD2 PHE A 55 6.832 6.434 -17.766 1.00 15.41 C ATOM 497 CE1 PHE A 55 7.574 4.234 -16.276 1.00 5.13 C ATOM 498 CE2 PHE A 55 6.890 5.187 -18.359 1.00 14.24 C ATOM 499 CZ PHE A 55 7.263 4.086 -17.613 1.00 33.11 C ATOM 0 H PHE A 55 8.024 8.604 -13.567 1.00 24.03 H new ATOM 0 HA PHE A 55 9.197 8.020 -16.137 1.00 21.52 H new ATOM 0 HB2 PHE A 55 6.608 7.861 -14.804 1.00 5.03 H new ATOM 0 HB3 PHE A 55 6.437 8.600 -16.384 1.00 5.03 H new ATOM 0 HD1 PHE A 55 7.760 5.594 -14.642 1.00 62.14 H new ATOM 0 HD2 PHE A 55 6.542 7.292 -18.355 1.00 15.41 H new ATOM 0 HE1 PHE A 55 7.864 3.374 -15.690 1.00 5.13 H new ATOM 0 HE2 PHE A 55 6.644 5.074 -19.404 1.00 14.24 H new ATOM 0 HZ PHE A 55 7.311 3.111 -18.075 1.00 33.11 H new ATOM 509 N LEU A 56 7.913 10.980 -15.495 1.00 73.41 N ATOM 510 CA LEU A 56 7.834 12.356 -15.973 1.00 74.53 C ATOM 511 C LEU A 56 9.219 12.892 -16.320 1.00 12.25 C ATOM 512 O LEU A 56 9.352 13.850 -17.081 1.00 12.21 O ATOM 513 CB LEU A 56 7.178 13.247 -14.917 1.00 23.43 C ATOM 514 CG LEU A 56 6.948 14.704 -15.317 1.00 2.30 C ATOM 515 CD1 LEU A 56 5.601 15.192 -14.807 1.00 21.34 C ATOM 516 CD2 LEU A 56 8.071 15.586 -14.790 1.00 20.23 C ATOM 0 H LEU A 56 7.546 10.839 -14.554 1.00 73.41 H new ATOM 0 HA LEU A 56 7.224 12.367 -16.877 1.00 74.53 H new ATOM 0 HB2 LEU A 56 6.217 12.809 -14.647 1.00 23.43 H new ATOM 0 HB3 LEU A 56 7.798 13.231 -14.021 1.00 23.43 H new ATOM 0 HG LEU A 56 6.945 14.765 -16.405 1.00 2.30 H new ATOM 0 HD11 LEU A 56 5.455 16.231 -15.102 1.00 21.34 H new ATOM 0 HD12 LEU A 56 4.807 14.579 -15.233 1.00 21.34 H new ATOM 0 HD13 LEU A 56 5.574 15.116 -13.720 1.00 21.34 H new ATOM 0 HD21 LEU A 56 7.890 16.620 -15.084 1.00 20.23 H new ATOM 0 HD22 LEU A 56 8.106 15.519 -13.703 1.00 20.23 H new ATOM 0 HD23 LEU A 56 9.022 15.251 -15.205 1.00 20.23 H new ATOM 528 N SER A 57 10.248 12.267 -15.757 1.00 32.32 N ATOM 529 CA SER A 57 11.623 12.682 -16.005 1.00 3.44 C ATOM 530 C SER A 57 12.019 12.414 -17.453 1.00 42.34 C ATOM 531 O SER A 57 13.044 12.903 -17.929 1.00 51.42 O ATOM 532 CB SER A 57 12.578 11.950 -15.059 1.00 52.24 C ATOM 533 OG SER A 57 12.793 10.616 -15.485 1.00 21.21 O ATOM 0 H SER A 57 10.155 11.471 -15.126 1.00 32.32 H new ATOM 0 HA SER A 57 11.691 13.754 -15.821 1.00 3.44 H new ATOM 0 HB2 SER A 57 13.530 12.480 -15.016 1.00 52.24 H new ATOM 0 HB3 SER A 57 12.167 11.951 -14.049 1.00 52.24 H new ATOM 0 HG SER A 57 11.944 10.126 -15.468 1.00 21.21 H new ATOM 539 N ASP A 58 11.200 11.634 -18.149 1.00 74.01 N ATOM 540 CA ASP A 58 11.462 11.301 -19.544 1.00 61.53 C ATOM 541 C ASP A 58 10.460 11.989 -20.465 1.00 73.14 C ATOM 542 O ASP A 58 10.553 11.885 -21.689 1.00 23.01 O ATOM 543 CB ASP A 58 11.404 9.786 -19.748 1.00 64.24 C ATOM 544 CG ASP A 58 12.133 9.342 -21.002 1.00 13.40 C ATOM 545 OD1 ASP A 58 12.827 10.182 -21.612 1.00 62.43 O ATOM 546 OD2 ASP A 58 12.007 8.156 -21.373 1.00 44.43 O ATOM 0 H ASP A 58 10.348 11.220 -17.770 1.00 74.01 H new ATOM 0 HA ASP A 58 12.462 11.656 -19.795 1.00 61.53 H new ATOM 0 HB2 ASP A 58 11.841 9.289 -18.882 1.00 64.24 H new ATOM 0 HB3 ASP A 58 10.362 9.470 -19.805 1.00 64.24 H new ATOM 551 N ILE A 59 9.501 12.690 -19.870 1.00 3.43 N ATOM 552 CA ILE A 59 8.482 13.395 -20.637 1.00 10.42 C ATOM 553 C ILE A 59 9.113 14.287 -21.700 1.00 43.53 C ATOM 554 O ILE A 59 10.182 14.863 -21.490 1.00 54.13 O ATOM 555 CB ILE A 59 7.587 14.256 -19.726 1.00 51.30 C ATOM 556 CG1 ILE A 59 6.313 14.668 -20.467 1.00 62.44 C ATOM 557 CG2 ILE A 59 8.346 15.484 -19.245 1.00 31.23 C ATOM 558 CD1 ILE A 59 5.369 15.501 -19.630 1.00 33.34 C ATOM 0 H ILE A 59 9.408 12.785 -18.859 1.00 3.43 H new ATOM 0 HA ILE A 59 7.869 12.635 -21.121 1.00 10.42 H new ATOM 0 HB ILE A 59 7.304 13.664 -18.856 1.00 51.30 H new ATOM 0 HG12 ILE A 59 6.587 15.231 -21.359 1.00 62.44 H new ATOM 0 HG13 ILE A 59 5.792 13.772 -20.803 1.00 62.44 H new ATOM 0 HG21 ILE A 59 7.700 16.082 -18.602 1.00 31.23 H new ATOM 0 HG22 ILE A 59 9.227 15.171 -18.684 1.00 31.23 H new ATOM 0 HG23 ILE A 59 8.656 16.080 -20.104 1.00 31.23 H new ATOM 0 HD11 ILE A 59 4.489 15.756 -20.220 1.00 33.34 H new ATOM 0 HD12 ILE A 59 5.065 14.933 -18.751 1.00 33.34 H new ATOM 0 HD13 ILE A 59 5.872 16.415 -19.315 1.00 33.34 H new ATOM 570 N THR A 60 8.445 14.400 -22.844 1.00 33.21 N ATOM 571 CA THR A 60 8.939 15.222 -23.941 1.00 1.32 C ATOM 572 C THR A 60 8.273 16.594 -23.943 1.00 64.41 C ATOM 573 O THR A 60 7.509 16.924 -23.037 1.00 20.50 O ATOM 574 CB THR A 60 8.699 14.545 -25.303 1.00 53.23 C ATOM 575 OG1 THR A 60 7.295 14.365 -25.520 1.00 52.20 O ATOM 576 CG2 THR A 60 9.404 13.199 -25.371 1.00 1.14 C ATOM 0 H THR A 60 7.559 13.932 -23.035 1.00 33.21 H new ATOM 0 HA THR A 60 10.012 15.342 -23.788 1.00 1.32 H new ATOM 0 HB THR A 60 9.107 15.190 -26.081 1.00 53.23 H new ATOM 0 HG1 THR A 60 7.151 13.935 -26.389 1.00 52.20 H new ATOM 0 HG21 THR A 60 9.220 12.740 -26.342 1.00 1.14 H new ATOM 0 HG22 THR A 60 10.476 13.342 -25.235 1.00 1.14 H new ATOM 0 HG23 THR A 60 9.022 12.548 -24.584 1.00 1.14 H new ATOM 584 N GLU A 61 8.569 17.388 -24.967 1.00 54.03 N ATOM 585 CA GLU A 61 7.997 18.724 -25.086 1.00 44.40 C ATOM 586 C GLU A 61 6.554 18.658 -25.575 1.00 74.53 C ATOM 587 O GLU A 61 5.711 19.454 -25.163 1.00 33.40 O ATOM 588 CB GLU A 61 8.833 19.577 -26.043 1.00 51.12 C ATOM 589 CG GLU A 61 8.155 20.873 -26.453 1.00 53.53 C ATOM 590 CD GLU A 61 7.703 20.863 -27.901 1.00 35.24 C ATOM 591 OE1 GLU A 61 8.575 20.851 -28.794 1.00 62.21 O ATOM 592 OE2 GLU A 61 6.477 20.867 -28.140 1.00 60.20 O ATOM 0 H GLU A 61 9.201 17.130 -25.725 1.00 54.03 H new ATOM 0 HA GLU A 61 8.006 19.184 -24.098 1.00 44.40 H new ATOM 0 HB2 GLU A 61 9.787 19.810 -25.570 1.00 51.12 H new ATOM 0 HB3 GLU A 61 9.054 18.994 -26.937 1.00 51.12 H new ATOM 0 HG2 GLU A 61 7.293 21.047 -25.809 1.00 53.53 H new ATOM 0 HG3 GLU A 61 8.843 21.704 -26.297 1.00 53.53 H new ATOM 599 N GLU A 62 6.277 17.702 -26.458 1.00 5.24 N ATOM 600 CA GLU A 62 4.936 17.532 -27.004 1.00 43.51 C ATOM 601 C GLU A 62 4.043 16.771 -26.028 1.00 44.43 C ATOM 602 O GLU A 62 2.817 16.831 -26.117 1.00 11.03 O ATOM 603 CB GLU A 62 4.997 16.792 -28.342 1.00 35.44 C ATOM 604 CG GLU A 62 6.014 17.368 -29.312 1.00 12.53 C ATOM 605 CD GLU A 62 5.516 17.375 -30.744 1.00 14.22 C ATOM 606 OE1 GLU A 62 5.552 16.307 -31.390 1.00 55.52 O ATOM 607 OE2 GLU A 62 5.089 18.449 -31.218 1.00 3.21 O ATOM 0 H GLU A 62 6.963 17.034 -26.810 1.00 5.24 H new ATOM 0 HA GLU A 62 4.508 18.522 -27.164 1.00 43.51 H new ATOM 0 HB2 GLU A 62 5.237 15.745 -28.157 1.00 35.44 H new ATOM 0 HB3 GLU A 62 4.011 16.816 -28.806 1.00 35.44 H new ATOM 0 HG2 GLU A 62 6.260 18.387 -29.012 1.00 12.53 H new ATOM 0 HG3 GLU A 62 6.935 16.787 -29.254 1.00 12.53 H new ATOM 614 N ASP A 63 4.668 16.056 -25.099 1.00 52.31 N ATOM 615 CA ASP A 63 3.931 15.283 -24.106 1.00 1.31 C ATOM 616 C ASP A 63 3.240 16.204 -23.105 1.00 31.44 C ATOM 617 O ASP A 63 2.207 15.852 -22.533 1.00 10.33 O ATOM 618 CB ASP A 63 4.872 14.326 -23.373 1.00 2.34 C ATOM 619 CG ASP A 63 4.836 12.924 -23.948 1.00 53.20 C ATOM 620 OD1 ASP A 63 4.384 12.768 -25.102 1.00 64.32 O ATOM 621 OD2 ASP A 63 5.259 11.984 -23.245 1.00 22.53 O ATOM 0 H ASP A 63 5.683 15.996 -25.013 1.00 52.31 H new ATOM 0 HA ASP A 63 3.168 14.703 -24.625 1.00 1.31 H new ATOM 0 HB2 ASP A 63 5.890 14.711 -23.426 1.00 2.34 H new ATOM 0 HB3 ASP A 63 4.599 14.290 -22.318 1.00 2.34 H new ATOM 626 N LEU A 64 3.816 17.382 -22.896 1.00 44.02 N ATOM 627 CA LEU A 64 3.257 18.353 -21.963 1.00 14.33 C ATOM 628 C LEU A 64 1.903 18.860 -22.451 1.00 3.23 C ATOM 629 O LEU A 64 0.996 19.100 -21.654 1.00 44.25 O ATOM 630 CB LEU A 64 4.219 19.528 -21.781 1.00 12.52 C ATOM 631 CG LEU A 64 5.691 19.166 -21.582 1.00 11.14 C ATOM 632 CD1 LEU A 64 6.590 20.228 -22.196 1.00 71.43 C ATOM 633 CD2 LEU A 64 6.002 18.993 -20.102 1.00 71.41 C ATOM 0 H LEU A 64 4.671 17.688 -23.361 1.00 44.02 H new ATOM 0 HA LEU A 64 3.114 17.857 -21.003 1.00 14.33 H new ATOM 0 HB2 LEU A 64 4.140 20.175 -22.655 1.00 12.52 H new ATOM 0 HB3 LEU A 64 3.890 20.111 -20.921 1.00 12.52 H new ATOM 0 HG LEU A 64 5.884 18.220 -22.087 1.00 11.14 H new ATOM 0 HD11 LEU A 64 7.634 19.953 -22.044 1.00 71.43 H new ATOM 0 HD12 LEU A 64 6.386 20.304 -23.264 1.00 71.43 H new ATOM 0 HD13 LEU A 64 6.395 21.189 -21.720 1.00 71.43 H new ATOM 0 HD21 LEU A 64 7.054 18.736 -19.979 1.00 71.41 H new ATOM 0 HD22 LEU A 64 5.792 19.924 -19.575 1.00 71.41 H new ATOM 0 HD23 LEU A 64 5.383 18.196 -19.691 1.00 71.41 H new ATOM 645 N GLU A 65 1.775 19.018 -23.764 1.00 51.54 N ATOM 646 CA GLU A 65 0.531 19.495 -24.358 1.00 3.42 C ATOM 647 C GLU A 65 -0.589 18.477 -24.165 1.00 10.41 C ATOM 648 O GLU A 65 -1.769 18.824 -24.201 1.00 10.21 O ATOM 649 CB GLU A 65 0.727 19.778 -25.849 1.00 1.33 C ATOM 650 CG GLU A 65 0.559 18.551 -26.728 1.00 62.23 C ATOM 651 CD GLU A 65 -0.818 18.468 -27.358 1.00 44.42 C ATOM 652 OE1 GLU A 65 -1.254 19.469 -27.964 1.00 73.12 O ATOM 653 OE2 GLU A 65 -1.458 17.402 -27.245 1.00 13.20 O ATOM 0 H GLU A 65 2.516 18.823 -24.437 1.00 51.54 H new ATOM 0 HA GLU A 65 0.249 20.420 -23.854 1.00 3.42 H new ATOM 0 HB2 GLU A 65 0.013 20.540 -26.163 1.00 1.33 H new ATOM 0 HB3 GLU A 65 1.723 20.192 -26.004 1.00 1.33 H new ATOM 0 HG2 GLU A 65 1.314 18.566 -27.514 1.00 62.23 H new ATOM 0 HG3 GLU A 65 0.737 17.655 -26.133 1.00 62.23 H new ATOM 660 N GLU A 66 -0.209 17.220 -23.961 1.00 33.21 N ATOM 661 CA GLU A 66 -1.182 16.151 -23.764 1.00 1.30 C ATOM 662 C GLU A 66 -1.954 16.351 -22.463 1.00 4.13 C ATOM 663 O GLU A 66 -3.143 16.045 -22.381 1.00 2.41 O ATOM 664 CB GLU A 66 -0.482 14.791 -23.751 1.00 31.40 C ATOM 665 CG GLU A 66 -0.949 13.856 -24.854 1.00 20.41 C ATOM 666 CD GLU A 66 -0.860 12.395 -24.457 1.00 65.21 C ATOM 667 OE1 GLU A 66 0.147 12.011 -23.826 1.00 45.42 O ATOM 668 OE2 GLU A 66 -1.798 11.635 -24.778 1.00 4.13 O ATOM 0 H GLU A 66 0.764 16.917 -23.928 1.00 33.21 H new ATOM 0 HA GLU A 66 -1.889 16.180 -24.593 1.00 1.30 H new ATOM 0 HB2 GLU A 66 0.593 14.944 -23.847 1.00 31.40 H new ATOM 0 HB3 GLU A 66 -0.651 14.314 -22.786 1.00 31.40 H new ATOM 0 HG2 GLU A 66 -1.980 14.095 -25.116 1.00 20.41 H new ATOM 0 HG3 GLU A 66 -0.346 14.023 -25.747 1.00 20.41 H new ATOM 675 N ALA A 67 -1.267 16.866 -21.448 1.00 32.33 N ATOM 676 CA ALA A 67 -1.887 17.108 -20.151 1.00 34.10 C ATOM 677 C ALA A 67 -2.519 18.495 -20.095 1.00 24.13 C ATOM 678 O ALA A 67 -3.076 18.893 -19.073 1.00 31.11 O ATOM 679 CB ALA A 67 -0.863 16.947 -19.038 1.00 21.53 C ATOM 0 H ALA A 67 -0.281 17.123 -21.499 1.00 32.33 H new ATOM 0 HA ALA A 67 -2.678 16.371 -20.011 1.00 34.10 H new ATOM 0 HB1 ALA A 67 -1.340 17.131 -18.075 1.00 21.53 H new ATOM 0 HB2 ALA A 67 -0.462 15.934 -19.057 1.00 21.53 H new ATOM 0 HB3 ALA A 67 -0.052 17.661 -19.183 1.00 21.53 H new ATOM 685 N GLY A 68 -2.426 19.228 -21.200 1.00 71.45 N ATOM 686 CA GLY A 68 -2.992 20.563 -21.255 1.00 60.20 C ATOM 687 C GLY A 68 -1.928 21.642 -21.289 1.00 54.31 C ATOM 688 O GLY A 68 -2.224 22.808 -21.554 1.00 72.52 O ATOM 0 H GLY A 68 -1.969 18.921 -22.058 1.00 71.45 H new ATOM 0 HA2 GLY A 68 -3.623 20.651 -22.140 1.00 60.20 H new ATOM 0 HA3 GLY A 68 -3.635 20.718 -20.388 1.00 60.20 H new ATOM 692 N VAL A 69 -0.686 21.255 -21.018 1.00 42.43 N ATOM 693 CA VAL A 69 0.426 22.199 -21.018 1.00 71.24 C ATOM 694 C VAL A 69 0.830 22.572 -22.440 1.00 71.13 C ATOM 695 O VAL A 69 1.748 21.982 -23.009 1.00 51.25 O ATOM 696 CB VAL A 69 1.651 21.623 -20.283 1.00 14.32 C ATOM 697 CG1 VAL A 69 2.638 22.729 -19.942 1.00 53.35 C ATOM 698 CG2 VAL A 69 1.217 20.880 -19.028 1.00 62.34 C ATOM 0 H VAL A 69 -0.424 20.295 -20.796 1.00 42.43 H new ATOM 0 HA VAL A 69 0.084 23.092 -20.494 1.00 71.24 H new ATOM 0 HB VAL A 69 2.150 20.914 -20.944 1.00 14.32 H new ATOM 0 HG11 VAL A 69 3.497 22.303 -19.423 1.00 53.35 H new ATOM 0 HG12 VAL A 69 2.972 23.214 -20.859 1.00 53.35 H new ATOM 0 HG13 VAL A 69 2.153 23.464 -19.299 1.00 53.35 H new ATOM 0 HG21 VAL A 69 2.095 20.479 -18.521 1.00 62.34 H new ATOM 0 HG22 VAL A 69 0.694 21.566 -18.362 1.00 62.34 H new ATOM 0 HG23 VAL A 69 0.551 20.062 -19.302 1.00 62.34 H new ATOM 708 N GLN A 70 0.138 23.555 -23.008 1.00 21.15 N ATOM 709 CA GLN A 70 0.425 24.006 -24.364 1.00 3.51 C ATOM 710 C GLN A 70 0.862 25.468 -24.370 1.00 64.40 C ATOM 711 O GLN A 70 0.450 26.245 -25.231 1.00 2.43 O ATOM 712 CB GLN A 70 -0.805 23.826 -25.255 1.00 43.02 C ATOM 713 CG GLN A 70 -2.100 24.285 -24.605 1.00 42.32 C ATOM 714 CD GLN A 70 -2.912 25.198 -25.503 1.00 5.44 C ATOM 715 OE1 GLN A 70 -2.773 26.421 -25.452 1.00 64.14 O ATOM 716 NE2 GLN A 70 -3.766 24.609 -26.331 1.00 25.51 N ATOM 0 H GLN A 70 -0.625 24.054 -22.550 1.00 21.15 H new ATOM 0 HA GLN A 70 1.241 23.400 -24.757 1.00 3.51 H new ATOM 0 HB2 GLN A 70 -0.657 24.381 -26.181 1.00 43.02 H new ATOM 0 HB3 GLN A 70 -0.897 22.774 -25.525 1.00 43.02 H new ATOM 0 HG2 GLN A 70 -2.699 23.413 -24.342 1.00 42.32 H new ATOM 0 HG3 GLN A 70 -1.871 24.806 -23.675 1.00 42.32 H new ATOM 0 HE21 GLN A 70 -3.849 23.592 -26.340 1.00 25.51 H new ATOM 0 HE22 GLN A 70 -4.339 25.173 -26.958 1.00 25.51 H new ATOM 725 N ASP A 71 1.698 25.834 -23.405 1.00 25.22 N ATOM 726 CA ASP A 71 2.192 27.202 -23.299 1.00 63.23 C ATOM 727 C ASP A 71 3.716 27.237 -23.371 1.00 33.30 C ATOM 728 O ASP A 71 4.401 26.287 -22.992 1.00 4.03 O ATOM 729 CB ASP A 71 1.716 27.839 -21.993 1.00 41.31 C ATOM 730 CG ASP A 71 0.499 28.722 -22.190 1.00 3.14 C ATOM 731 OD1 ASP A 71 -0.460 28.272 -22.851 1.00 11.13 O ATOM 732 OD2 ASP A 71 0.506 29.863 -21.681 1.00 61.45 O ATOM 0 H ASP A 71 2.048 25.202 -22.685 1.00 25.22 H new ATOM 0 HA ASP A 71 1.794 27.772 -24.138 1.00 63.23 H new ATOM 0 HB2 ASP A 71 1.480 27.054 -21.274 1.00 41.31 H new ATOM 0 HB3 ASP A 71 2.525 28.430 -21.564 1.00 41.31 H new ATOM 737 N PRO A 72 4.260 28.357 -23.870 1.00 35.30 N ATOM 738 CA PRO A 72 5.707 28.542 -24.004 1.00 5.02 C ATOM 739 C PRO A 72 6.400 28.690 -22.653 1.00 42.55 C ATOM 740 O PRO A 72 7.398 28.024 -22.380 1.00 72.35 O ATOM 741 CB PRO A 72 5.826 29.837 -24.811 1.00 2.31 C ATOM 742 CG PRO A 72 4.564 30.577 -24.528 1.00 24.02 C ATOM 743 CD PRO A 72 3.503 29.529 -24.341 1.00 73.44 C ATOM 0 HA PRO A 72 6.186 27.684 -24.476 1.00 5.02 H new ATOM 0 HB2 PRO A 72 6.700 30.414 -24.507 1.00 2.31 H new ATOM 0 HB3 PRO A 72 5.934 29.631 -25.876 1.00 2.31 H new ATOM 0 HG2 PRO A 72 4.665 31.194 -23.635 1.00 24.02 H new ATOM 0 HG3 PRO A 72 4.311 31.246 -25.350 1.00 24.02 H new ATOM 0 HD2 PRO A 72 2.753 29.842 -23.614 1.00 73.44 H new ATOM 0 HD3 PRO A 72 2.977 29.320 -25.272 1.00 73.44 H new ATOM 751 N ALA A 73 5.864 29.569 -21.812 1.00 22.50 N ATOM 752 CA ALA A 73 6.430 29.802 -20.489 1.00 52.10 C ATOM 753 C ALA A 73 6.232 28.590 -19.586 1.00 23.43 C ATOM 754 O ALA A 73 6.973 28.394 -18.621 1.00 71.14 O ATOM 755 CB ALA A 73 5.806 31.039 -19.859 1.00 62.04 C ATOM 0 H ALA A 73 5.039 30.131 -22.023 1.00 22.50 H new ATOM 0 HA ALA A 73 7.502 29.966 -20.603 1.00 52.10 H new ATOM 0 HB1 ALA A 73 6.238 31.201 -18.871 1.00 62.04 H new ATOM 0 HB2 ALA A 73 6.003 31.907 -20.488 1.00 62.04 H new ATOM 0 HB3 ALA A 73 4.729 30.896 -19.765 1.00 62.04 H new ATOM 761 N HIS A 74 5.229 27.778 -19.903 1.00 75.02 N ATOM 762 CA HIS A 74 4.934 26.584 -19.119 1.00 72.33 C ATOM 763 C HIS A 74 5.764 25.398 -19.602 1.00 42.41 C ATOM 764 O HIS A 74 6.190 24.560 -18.807 1.00 72.12 O ATOM 765 CB HIS A 74 3.445 26.247 -19.205 1.00 32.35 C ATOM 766 CG HIS A 74 2.565 27.244 -18.517 1.00 14.43 C ATOM 767 ND1 HIS A 74 1.230 27.409 -18.824 1.00 24.33 N ATOM 768 CD2 HIS A 74 2.834 28.131 -17.530 1.00 42.45 C ATOM 769 CE1 HIS A 74 0.718 28.355 -18.057 1.00 71.14 C ATOM 770 NE2 HIS A 74 1.670 28.809 -17.263 1.00 44.42 N ATOM 0 H HIS A 74 4.607 27.925 -20.698 1.00 75.02 H new ATOM 0 HA HIS A 74 5.194 26.788 -18.080 1.00 72.33 H new ATOM 0 HB2 HIS A 74 3.156 26.182 -20.254 1.00 32.35 H new ATOM 0 HB3 HIS A 74 3.278 25.263 -18.767 1.00 32.35 H new ATOM 0 HD2 HIS A 74 3.787 28.278 -17.043 1.00 42.45 H new ATOM 0 HE1 HIS A 74 -0.306 28.699 -18.076 1.00 71.14 H new ATOM 0 HE2 HIS A 74 1.559 29.544 -16.565 1.00 44.42 H new ATOM 778 N LYS A 75 5.991 25.334 -20.910 1.00 14.32 N ATOM 779 CA LYS A 75 6.770 24.253 -21.500 1.00 22.53 C ATOM 780 C LYS A 75 8.259 24.444 -21.228 1.00 32.45 C ATOM 781 O LYS A 75 8.996 23.474 -21.049 1.00 62.12 O ATOM 782 CB LYS A 75 6.522 24.181 -23.008 1.00 73.00 C ATOM 783 CG LYS A 75 5.331 23.319 -23.388 1.00 74.51 C ATOM 784 CD LYS A 75 5.454 22.792 -24.808 1.00 71.11 C ATOM 785 CE LYS A 75 4.806 23.735 -25.810 1.00 61.14 C ATOM 786 NZ LYS A 75 5.281 23.480 -27.199 1.00 12.14 N ATOM 0 H LYS A 75 5.646 26.019 -21.582 1.00 14.32 H new ATOM 0 HA LYS A 75 6.451 23.317 -21.041 1.00 22.53 H new ATOM 0 HB2 LYS A 75 6.367 25.190 -23.391 1.00 73.00 H new ATOM 0 HB3 LYS A 75 7.414 23.789 -23.496 1.00 73.00 H new ATOM 0 HG2 LYS A 75 5.250 22.482 -22.694 1.00 74.51 H new ATOM 0 HG3 LYS A 75 4.414 23.901 -23.293 1.00 74.51 H new ATOM 0 HD2 LYS A 75 6.507 22.660 -25.059 1.00 71.11 H new ATOM 0 HD3 LYS A 75 4.985 21.810 -24.875 1.00 71.11 H new ATOM 0 HE2 LYS A 75 3.723 23.619 -25.770 1.00 61.14 H new ATOM 0 HE3 LYS A 75 5.027 24.766 -25.534 1.00 61.14 H new ATOM 0 HZ1 LYS A 75 4.489 23.595 -27.863 1.00 12.14 H new ATOM 0 HZ2 LYS A 75 6.034 24.156 -27.438 1.00 12.14 H new ATOM 0 HZ3 LYS A 75 5.652 22.511 -27.267 1.00 12.14 H new ATOM 800 N ARG A 76 8.694 25.699 -21.196 1.00 14.04 N ATOM 801 CA ARG A 76 10.094 26.016 -20.945 1.00 3.43 C ATOM 802 C ARG A 76 10.430 25.863 -19.464 1.00 73.41 C ATOM 803 O ARG A 76 11.585 25.642 -19.098 1.00 31.02 O ATOM 804 CB ARG A 76 10.407 27.442 -21.404 1.00 35.20 C ATOM 805 CG ARG A 76 11.894 27.727 -21.536 1.00 14.22 C ATOM 806 CD ARG A 76 12.148 29.008 -22.314 1.00 41.44 C ATOM 807 NE ARG A 76 13.046 29.913 -21.602 1.00 23.24 N ATOM 808 CZ ARG A 76 13.636 30.960 -22.167 1.00 54.24 C ATOM 809 NH1 ARG A 76 13.422 31.234 -23.447 1.00 61.01 N ATOM 810 NH2 ARG A 76 14.440 31.737 -21.453 1.00 31.32 N ATOM 0 H ARG A 76 8.097 26.513 -21.341 1.00 14.04 H new ATOM 0 HA ARG A 76 10.706 25.315 -21.513 1.00 3.43 H new ATOM 0 HB2 ARG A 76 9.925 27.619 -22.365 1.00 35.20 H new ATOM 0 HB3 ARG A 76 9.972 28.146 -20.695 1.00 35.20 H new ATOM 0 HG2 ARG A 76 12.340 27.808 -20.545 1.00 14.22 H new ATOM 0 HG3 ARG A 76 12.383 26.892 -22.038 1.00 14.22 H new ATOM 0 HD2 ARG A 76 12.577 28.763 -23.286 1.00 41.44 H new ATOM 0 HD3 ARG A 76 11.200 29.512 -22.502 1.00 41.44 H new ATOM 0 HE ARG A 76 13.230 29.731 -20.615 1.00 23.24 H new ATOM 0 HH11 ARG A 76 12.803 30.640 -23.999 1.00 61.01 H new ATOM 0 HH12 ARG A 76 13.876 32.039 -23.879 1.00 61.01 H new ATOM 0 HH21 ARG A 76 14.606 31.531 -20.468 1.00 31.32 H new ATOM 0 HH22 ARG A 76 14.892 32.541 -21.889 1.00 31.32 H new ATOM 824 N LEU A 77 9.413 25.981 -18.617 1.00 42.12 N ATOM 825 CA LEU A 77 9.600 25.856 -17.176 1.00 34.22 C ATOM 826 C LEU A 77 9.847 24.403 -16.783 1.00 31.21 C ATOM 827 O LEU A 77 10.841 24.086 -16.129 1.00 25.11 O ATOM 828 CB LEU A 77 8.375 26.395 -16.435 1.00 10.05 C ATOM 829 CG LEU A 77 8.592 26.779 -14.970 1.00 71.04 C ATOM 830 CD1 LEU A 77 9.758 27.746 -14.839 1.00 65.32 C ATOM 831 CD2 LEU A 77 7.325 27.386 -14.385 1.00 3.10 C ATOM 0 H LEU A 77 8.451 26.163 -18.903 1.00 42.12 H new ATOM 0 HA LEU A 77 10.475 26.443 -16.895 1.00 34.22 H new ATOM 0 HB2 LEU A 77 8.009 27.272 -16.969 1.00 10.05 H new ATOM 0 HB3 LEU A 77 7.588 25.642 -16.480 1.00 10.05 H new ATOM 0 HG LEU A 77 8.831 25.876 -14.409 1.00 71.04 H new ATOM 0 HD11 LEU A 77 9.897 28.008 -13.790 1.00 65.32 H new ATOM 0 HD12 LEU A 77 10.665 27.276 -15.219 1.00 65.32 H new ATOM 0 HD13 LEU A 77 9.549 28.648 -15.414 1.00 65.32 H new ATOM 0 HD21 LEU A 77 7.497 27.653 -13.342 1.00 3.10 H new ATOM 0 HD22 LEU A 77 7.056 28.279 -14.949 1.00 3.10 H new ATOM 0 HD23 LEU A 77 6.513 26.661 -14.444 1.00 3.10 H new ATOM 843 N LEU A 78 8.938 23.523 -17.188 1.00 15.14 N ATOM 844 CA LEU A 78 9.058 22.102 -16.880 1.00 53.11 C ATOM 845 C LEU A 78 10.419 21.565 -17.311 1.00 11.05 C ATOM 846 O LEU A 78 11.118 20.918 -16.530 1.00 4.44 O ATOM 847 CB LEU A 78 7.944 21.314 -17.572 1.00 51.41 C ATOM 848 CG LEU A 78 7.151 20.353 -16.686 1.00 1.33 C ATOM 849 CD1 LEU A 78 5.657 20.559 -16.878 1.00 14.51 C ATOM 850 CD2 LEU A 78 7.535 18.912 -16.985 1.00 63.42 C ATOM 0 H LEU A 78 8.110 23.768 -17.730 1.00 15.14 H new ATOM 0 HA LEU A 78 8.965 21.980 -15.801 1.00 53.11 H new ATOM 0 HB2 LEU A 78 7.247 22.024 -18.018 1.00 51.41 H new ATOM 0 HB3 LEU A 78 8.384 20.743 -18.390 1.00 51.41 H new ATOM 0 HG LEU A 78 7.395 20.565 -15.645 1.00 1.33 H new ATOM 0 HD11 LEU A 78 5.109 19.866 -16.239 1.00 14.51 H new ATOM 0 HD12 LEU A 78 5.394 21.583 -16.612 1.00 14.51 H new ATOM 0 HD13 LEU A 78 5.395 20.376 -17.920 1.00 14.51 H new ATOM 0 HD21 LEU A 78 6.961 18.242 -16.345 1.00 63.42 H new ATOM 0 HD22 LEU A 78 7.321 18.688 -18.030 1.00 63.42 H new ATOM 0 HD23 LEU A 78 8.599 18.772 -16.795 1.00 63.42 H new ATOM 862 N LEU A 79 10.790 21.839 -18.556 1.00 71.44 N ATOM 863 CA LEU A 79 12.069 21.385 -19.091 1.00 22.02 C ATOM 864 C LEU A 79 13.216 21.775 -18.163 1.00 72.24 C ATOM 865 O LEU A 79 14.144 20.996 -17.946 1.00 32.52 O ATOM 866 CB LEU A 79 12.301 21.975 -20.483 1.00 11.21 C ATOM 867 CG LEU A 79 11.664 21.217 -21.648 1.00 13.21 C ATOM 868 CD1 LEU A 79 11.142 22.189 -22.695 1.00 71.32 C ATOM 869 CD2 LEU A 79 12.663 20.250 -22.266 1.00 4.44 C ATOM 0 H LEU A 79 10.223 22.373 -19.215 1.00 71.44 H new ATOM 0 HA LEU A 79 12.039 20.298 -19.165 1.00 22.02 H new ATOM 0 HB2 LEU A 79 11.922 22.997 -20.490 1.00 11.21 H new ATOM 0 HB3 LEU A 79 13.376 22.032 -20.657 1.00 11.21 H new ATOM 0 HG LEU A 79 10.822 20.641 -21.264 1.00 13.21 H new ATOM 0 HD11 LEU A 79 10.692 21.632 -23.517 1.00 71.32 H new ATOM 0 HD12 LEU A 79 10.393 22.840 -22.245 1.00 71.32 H new ATOM 0 HD13 LEU A 79 11.967 22.792 -23.075 1.00 71.32 H new ATOM 0 HD21 LEU A 79 12.192 19.720 -23.093 1.00 4.44 H new ATOM 0 HD22 LEU A 79 13.526 20.805 -22.635 1.00 4.44 H new ATOM 0 HD23 LEU A 79 12.988 19.532 -21.513 1.00 4.44 H new ATOM 881 N ASP A 80 13.144 22.984 -17.618 1.00 53.13 N ATOM 882 CA ASP A 80 14.174 23.476 -16.711 1.00 50.52 C ATOM 883 C ASP A 80 14.069 22.797 -15.349 1.00 70.25 C ATOM 884 O ASP A 80 15.080 22.470 -14.726 1.00 53.52 O ATOM 885 CB ASP A 80 14.058 24.993 -16.549 1.00 30.25 C ATOM 886 CG ASP A 80 15.411 25.673 -16.478 1.00 62.35 C ATOM 887 OD1 ASP A 80 16.265 25.216 -15.690 1.00 21.24 O ATOM 888 OD2 ASP A 80 15.617 26.661 -17.213 1.00 52.21 O ATOM 0 H ASP A 80 12.383 23.642 -17.788 1.00 53.13 H new ATOM 0 HA ASP A 80 15.147 23.237 -17.141 1.00 50.52 H new ATOM 0 HB2 ASP A 80 13.492 25.403 -17.386 1.00 30.25 H new ATOM 0 HB3 ASP A 80 13.494 25.217 -15.643 1.00 30.25 H new ATOM 893 N THR A 81 12.839 22.587 -14.892 1.00 35.13 N ATOM 894 CA THR A 81 12.601 21.949 -13.603 1.00 60.42 C ATOM 895 C THR A 81 13.091 20.505 -13.606 1.00 74.02 C ATOM 896 O THR A 81 13.470 19.965 -12.566 1.00 73.10 O ATOM 897 CB THR A 81 11.106 21.971 -13.232 1.00 61.13 C ATOM 898 OG1 THR A 81 10.524 23.220 -13.620 1.00 53.14 O ATOM 899 CG2 THR A 81 10.916 21.760 -11.738 1.00 22.41 C ATOM 0 H THR A 81 11.992 22.849 -15.395 1.00 35.13 H new ATOM 0 HA THR A 81 13.160 22.519 -12.861 1.00 60.42 H new ATOM 0 HB THR A 81 10.610 21.159 -13.763 1.00 61.13 H new ATOM 0 HG1 THR A 81 10.370 23.222 -14.588 1.00 53.14 H new ATOM 0 HG21 THR A 81 9.852 21.780 -11.500 1.00 22.41 H new ATOM 0 HG22 THR A 81 11.334 20.795 -11.451 1.00 22.41 H new ATOM 0 HG23 THR A 81 11.425 22.554 -11.191 1.00 22.41 H new ATOM 907 N LEU A 82 13.081 19.884 -14.781 1.00 1.52 N ATOM 908 CA LEU A 82 13.526 18.502 -14.919 1.00 75.13 C ATOM 909 C LEU A 82 15.014 18.375 -14.610 1.00 72.22 C ATOM 910 O LEU A 82 15.409 17.630 -13.714 1.00 62.21 O ATOM 911 CB LEU A 82 13.242 17.994 -16.334 1.00 34.41 C ATOM 912 CG LEU A 82 11.774 17.720 -16.667 1.00 45.40 C ATOM 913 CD1 LEU A 82 11.652 17.041 -18.022 1.00 43.43 C ATOM 914 CD2 LEU A 82 11.131 16.869 -15.582 1.00 53.41 C ATOM 0 H LEU A 82 12.770 20.316 -15.651 1.00 1.52 H new ATOM 0 HA LEU A 82 12.973 17.895 -14.203 1.00 75.13 H new ATOM 0 HB2 LEU A 82 13.625 18.726 -17.045 1.00 34.41 H new ATOM 0 HB3 LEU A 82 13.807 17.075 -16.489 1.00 34.41 H new ATOM 0 HG LEU A 82 11.248 18.673 -16.713 1.00 45.40 H new ATOM 0 HD11 LEU A 82 10.601 16.854 -18.242 1.00 43.43 H new ATOM 0 HD12 LEU A 82 12.074 17.687 -18.792 1.00 43.43 H new ATOM 0 HD13 LEU A 82 12.193 16.095 -18.005 1.00 43.43 H new ATOM 0 HD21 LEU A 82 10.087 16.684 -15.835 1.00 53.41 H new ATOM 0 HD22 LEU A 82 11.659 15.919 -15.504 1.00 53.41 H new ATOM 0 HD23 LEU A 82 11.185 17.394 -14.628 1.00 53.41 H new ATOM 926 N GLN A 83 15.833 19.109 -15.357 1.00 32.53 N ATOM 927 CA GLN A 83 17.277 19.078 -15.161 1.00 4.43 C ATOM 928 C GLN A 83 17.641 19.464 -13.731 1.00 12.33 C ATOM 929 O GLN A 83 18.691 19.074 -13.219 1.00 31.33 O ATOM 930 CB GLN A 83 17.967 20.022 -16.147 1.00 51.32 C ATOM 931 CG GLN A 83 17.322 21.397 -16.226 1.00 61.33 C ATOM 932 CD GLN A 83 18.141 22.379 -17.040 1.00 53.51 C ATOM 933 OE1 GLN A 83 18.595 22.065 -18.141 1.00 12.33 O ATOM 934 NE2 GLN A 83 18.334 23.578 -16.502 1.00 15.01 N ATOM 0 H GLN A 83 15.521 19.731 -16.102 1.00 32.53 H new ATOM 0 HA GLN A 83 17.621 18.060 -15.342 1.00 4.43 H new ATOM 0 HB2 GLN A 83 19.012 20.136 -15.858 1.00 51.32 H new ATOM 0 HB3 GLN A 83 17.958 19.568 -17.138 1.00 51.32 H new ATOM 0 HG2 GLN A 83 16.330 21.304 -16.667 1.00 61.33 H new ATOM 0 HG3 GLN A 83 17.187 21.790 -15.218 1.00 61.33 H new ATOM 0 HE21 GLN A 83 17.940 23.796 -15.587 1.00 15.01 H new ATOM 0 HE22 GLN A 83 18.877 24.281 -17.004 1.00 15.01 H new ATOM 943 N LEU A 84 16.767 20.233 -13.091 1.00 0.44 N ATOM 944 CA LEU A 84 16.996 20.673 -11.719 1.00 11.14 C ATOM 945 C LEU A 84 16.909 19.499 -10.749 1.00 25.21 C ATOM 946 O LEU A 84 17.913 19.086 -10.167 1.00 72.14 O ATOM 947 CB LEU A 84 15.978 21.746 -11.330 1.00 12.44 C ATOM 948 CG LEU A 84 16.229 22.460 -10.001 1.00 22.23 C ATOM 949 CD1 LEU A 84 16.339 23.962 -10.214 1.00 25.44 C ATOM 950 CD2 LEU A 84 15.123 22.140 -9.006 1.00 53.11 C ATOM 0 H LEU A 84 15.893 20.565 -13.500 1.00 0.44 H new ATOM 0 HA LEU A 84 17.999 21.095 -11.662 1.00 11.14 H new ATOM 0 HB2 LEU A 84 15.949 22.495 -12.122 1.00 12.44 H new ATOM 0 HB3 LEU A 84 14.991 21.285 -11.291 1.00 12.44 H new ATOM 0 HG LEU A 84 17.173 22.102 -9.591 1.00 22.23 H new ATOM 0 HD11 LEU A 84 16.518 24.453 -9.257 1.00 25.44 H new ATOM 0 HD12 LEU A 84 17.167 24.174 -10.891 1.00 25.44 H new ATOM 0 HD13 LEU A 84 15.412 24.337 -10.647 1.00 25.44 H new ATOM 0 HD21 LEU A 84 15.318 22.657 -8.066 1.00 53.11 H new ATOM 0 HD22 LEU A 84 14.165 22.469 -9.409 1.00 53.11 H new ATOM 0 HD23 LEU A 84 15.092 21.065 -8.829 1.00 53.11 H new ATOM 962 N SER A 85 15.704 18.964 -10.581 1.00 63.23 N ATOM 963 CA SER A 85 15.486 17.838 -9.681 1.00 23.40 C ATOM 964 C SER A 85 15.308 16.541 -10.466 1.00 13.53 C ATOM 965 O SER A 85 14.392 15.763 -10.201 1.00 74.43 O ATOM 966 CB SER A 85 14.259 18.089 -8.803 1.00 54.15 C ATOM 967 OG SER A 85 13.982 19.475 -8.698 1.00 24.00 O ATOM 0 H SER A 85 14.864 19.292 -11.057 1.00 63.23 H new ATOM 0 HA SER A 85 16.365 17.739 -9.044 1.00 23.40 H new ATOM 0 HB2 SER A 85 13.396 17.573 -9.223 1.00 54.15 H new ATOM 0 HB3 SER A 85 14.427 17.672 -7.810 1.00 54.15 H new ATOM 0 HG SER A 85 13.192 19.609 -8.133 1.00 24.00 H new ATOM 973 N LYS A 86 16.190 16.317 -11.433 1.00 63.31 N ATOM 974 CA LYS A 86 16.133 15.115 -12.257 1.00 44.34 C ATOM 975 C LYS A 86 16.259 13.860 -11.399 1.00 44.45 C ATOM 976 O LYS A 86 17.274 13.651 -10.734 1.00 11.02 O ATOM 977 CB LYS A 86 17.245 15.140 -13.309 1.00 53.53 C ATOM 978 CG LYS A 86 16.835 14.536 -14.641 1.00 64.41 C ATOM 979 CD LYS A 86 18.042 14.260 -15.523 1.00 30.04 C ATOM 980 CE LYS A 86 18.267 15.381 -16.526 1.00 2.15 C ATOM 981 NZ LYS A 86 18.761 14.865 -17.832 1.00 40.43 N ATOM 0 H LYS A 86 16.953 16.952 -11.666 1.00 63.31 H new ATOM 0 HA LYS A 86 15.166 15.095 -12.759 1.00 44.34 H new ATOM 0 HB2 LYS A 86 17.560 16.171 -13.469 1.00 53.53 H new ATOM 0 HB3 LYS A 86 18.110 14.599 -12.925 1.00 53.53 H new ATOM 0 HG2 LYS A 86 16.289 13.608 -14.468 1.00 64.41 H new ATOM 0 HG3 LYS A 86 16.155 15.215 -15.155 1.00 64.41 H new ATOM 0 HD2 LYS A 86 18.929 14.143 -14.901 1.00 30.04 H new ATOM 0 HD3 LYS A 86 17.899 13.319 -16.054 1.00 30.04 H new ATOM 0 HE2 LYS A 86 17.334 15.924 -16.679 1.00 2.15 H new ATOM 0 HE3 LYS A 86 18.987 16.092 -16.121 1.00 2.15 H new ATOM 0 HZ1 LYS A 86 18.902 15.659 -18.488 1.00 40.43 H new ATOM 0 HZ2 LYS A 86 19.664 14.369 -17.690 1.00 40.43 H new ATOM 0 HZ3 LYS A 86 18.063 14.206 -18.231 1.00 40.43 H new TER 995 LYS A 86