USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 520 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 9 GLN : amide:sc= -0.942 K(o=-0.94,f=-4.3!) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.33 F(o=-1.5,f=-0.33) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -177:sc= -0.0387 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0112 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -75:sc= 0.808 USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= 0.015 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0286 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.018) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 0.308 -0.732 -1.471 1.00 44.55 N ATOM 2 CA TYR A 6 1.296 -0.663 -2.542 1.00 3.13 C ATOM 3 C TYR A 6 1.506 -2.033 -3.178 1.00 73.45 C ATOM 4 O TYR A 6 0.892 -3.019 -2.770 1.00 63.13 O ATOM 5 CB TYR A 6 2.625 -0.129 -2.004 1.00 62.51 C ATOM 6 CG TYR A 6 2.471 1.051 -1.072 1.00 22.23 C ATOM 7 CD1 TYR A 6 1.927 2.249 -1.520 1.00 24.53 C ATOM 8 CD2 TYR A 6 2.870 0.969 0.257 1.00 62.04 C ATOM 9 CE1 TYR A 6 1.785 3.330 -0.672 1.00 23.12 C ATOM 10 CE2 TYR A 6 2.730 2.045 1.112 1.00 65.41 C ATOM 11 CZ TYR A 6 2.188 3.223 0.643 1.00 32.11 C ATOM 12 OH TYR A 6 2.048 4.297 1.492 1.00 44.23 O ATOM 0 HA TYR A 6 0.920 0.018 -3.306 1.00 3.13 H new ATOM 0 HB2 TYR A 6 3.143 -0.931 -1.478 1.00 62.51 H new ATOM 0 HB3 TYR A 6 3.257 0.162 -2.843 1.00 62.51 H new ATOM 0 HD1 TYR A 6 1.610 2.336 -2.549 1.00 24.53 H new ATOM 0 HD2 TYR A 6 3.297 0.049 0.627 1.00 62.04 H new ATOM 0 HE1 TYR A 6 1.361 4.254 -1.036 1.00 23.12 H new ATOM 0 HE2 TYR A 6 3.043 1.964 2.142 1.00 65.41 H new ATOM 0 HH TYR A 6 2.379 4.055 2.382 1.00 44.23 H new ATOM 22 N GLN A 7 2.377 -2.086 -4.181 1.00 2.04 N ATOM 23 CA GLN A 7 2.668 -3.335 -4.874 1.00 43.04 C ATOM 24 C GLN A 7 2.845 -4.480 -3.883 1.00 24.02 C ATOM 25 O GLN A 7 2.726 -4.290 -2.672 1.00 42.13 O ATOM 26 CB GLN A 7 3.927 -3.186 -5.730 1.00 65.10 C ATOM 27 CG GLN A 7 3.690 -2.451 -7.039 1.00 60.13 C ATOM 28 CD GLN A 7 4.672 -2.854 -8.121 1.00 62.45 C ATOM 29 OE1 GLN A 7 4.800 -4.034 -8.452 1.00 12.31 O ATOM 30 NE2 GLN A 7 5.373 -1.875 -8.680 1.00 51.34 N ATOM 0 H GLN A 7 2.893 -1.279 -4.531 1.00 2.04 H new ATOM 0 HA GLN A 7 1.822 -3.567 -5.521 1.00 43.04 H new ATOM 0 HB2 GLN A 7 4.685 -2.653 -5.156 1.00 65.10 H new ATOM 0 HB3 GLN A 7 4.328 -4.176 -5.947 1.00 65.10 H new ATOM 0 HG2 GLN A 7 2.675 -2.648 -7.383 1.00 60.13 H new ATOM 0 HG3 GLN A 7 3.765 -1.377 -6.867 1.00 60.13 H new ATOM 0 HE21 GLN A 7 5.236 -0.911 -8.376 1.00 51.34 H new ATOM 0 HE22 GLN A 7 6.049 -2.087 -9.414 1.00 51.34 H new ATOM 39 N ASP A 8 3.130 -5.668 -4.404 1.00 20.42 N ATOM 40 CA ASP A 8 3.324 -6.845 -3.564 1.00 44.30 C ATOM 41 C ASP A 8 4.019 -6.471 -2.258 1.00 70.41 C ATOM 42 O ASP A 8 3.741 -7.052 -1.209 1.00 65.12 O ATOM 43 CB ASP A 8 4.144 -7.900 -4.309 1.00 1.53 C ATOM 44 CG ASP A 8 3.635 -8.141 -5.716 1.00 44.54 C ATOM 45 OD1 ASP A 8 2.445 -7.864 -5.972 1.00 41.41 O ATOM 46 OD2 ASP A 8 4.427 -8.607 -6.562 1.00 44.02 O ATOM 0 H ASP A 8 3.232 -5.842 -5.404 1.00 20.42 H new ATOM 0 HA ASP A 8 2.344 -7.259 -3.328 1.00 44.30 H new ATOM 0 HB2 ASP A 8 5.186 -7.583 -4.352 1.00 1.53 H new ATOM 0 HB3 ASP A 8 4.119 -8.836 -3.751 1.00 1.53 H new ATOM 51 N GLN A 9 4.923 -5.500 -2.331 1.00 40.14 N ATOM 52 CA GLN A 9 5.658 -5.051 -1.155 1.00 23.11 C ATOM 53 C GLN A 9 4.714 -4.814 0.019 1.00 4.12 C ATOM 54 O GLN A 9 4.999 -5.216 1.147 1.00 50.22 O ATOM 55 CB GLN A 9 6.432 -3.770 -1.469 1.00 43.34 C ATOM 56 CG GLN A 9 6.962 -3.060 -0.234 1.00 21.23 C ATOM 57 CD GLN A 9 7.960 -3.900 0.539 1.00 71.32 C ATOM 58 OE1 GLN A 9 7.672 -5.036 0.917 1.00 74.23 O ATOM 59 NE2 GLN A 9 9.142 -3.345 0.778 1.00 42.03 N ATOM 0 H GLN A 9 5.164 -5.009 -3.192 1.00 40.14 H new ATOM 0 HA GLN A 9 6.364 -5.834 -0.878 1.00 23.11 H new ATOM 0 HB2 GLN A 9 7.268 -4.012 -2.125 1.00 43.34 H new ATOM 0 HB3 GLN A 9 5.783 -3.089 -2.019 1.00 43.34 H new ATOM 0 HG2 GLN A 9 7.435 -2.124 -0.532 1.00 21.23 H new ATOM 0 HG3 GLN A 9 6.128 -2.802 0.418 1.00 21.23 H new ATOM 0 HE21 GLN A 9 9.338 -2.401 0.446 1.00 42.03 H new ATOM 0 HE22 GLN A 9 9.854 -3.863 1.293 1.00 42.03 H new ATOM 68 N GLU A 10 3.591 -4.158 -0.254 1.00 74.32 N ATOM 69 CA GLU A 10 2.606 -3.867 0.781 1.00 32.00 C ATOM 70 C GLU A 10 1.731 -5.086 1.058 1.00 74.02 C ATOM 71 O GLU A 10 1.466 -5.423 2.211 1.00 11.04 O ATOM 72 CB GLU A 10 1.732 -2.682 0.366 1.00 51.34 C ATOM 73 CG GLU A 10 0.760 -2.235 1.444 1.00 11.45 C ATOM 74 CD GLU A 10 -0.653 -2.725 1.196 1.00 32.33 C ATOM 75 OE1 GLU A 10 -1.108 -2.665 0.035 1.00 44.32 O ATOM 76 OE2 GLU A 10 -1.305 -3.170 2.165 1.00 64.34 O ATOM 0 H GLU A 10 3.341 -3.818 -1.183 1.00 74.32 H new ATOM 0 HA GLU A 10 3.142 -3.611 1.695 1.00 32.00 H new ATOM 0 HB2 GLU A 10 2.375 -1.844 0.098 1.00 51.34 H new ATOM 0 HB3 GLU A 10 1.170 -2.951 -0.529 1.00 51.34 H new ATOM 0 HG2 GLU A 10 1.103 -2.602 2.412 1.00 11.45 H new ATOM 0 HG3 GLU A 10 0.759 -1.146 1.498 1.00 11.45 H new ATOM 83 N GLN A 11 1.285 -5.742 -0.009 1.00 52.50 N ATOM 84 CA GLN A 11 0.438 -6.922 0.119 1.00 44.11 C ATOM 85 C GLN A 11 1.109 -7.981 0.987 1.00 64.43 C ATOM 86 O GLN A 11 0.438 -8.743 1.683 1.00 25.05 O ATOM 87 CB GLN A 11 0.123 -7.501 -1.261 1.00 72.23 C ATOM 88 CG GLN A 11 0.946 -8.731 -1.608 1.00 22.24 C ATOM 89 CD GLN A 11 0.561 -9.334 -2.944 1.00 41.12 C ATOM 90 OE1 GLN A 11 0.360 -8.481 -3.942 1.00 22.44 O flip ATOM 91 NE2 GLN A 11 0.445 -10.552 -3.079 1.00 61.54 N flip ATOM 0 H GLN A 11 1.496 -5.476 -0.971 1.00 52.50 H new ATOM 0 HA GLN A 11 -0.493 -6.621 0.600 1.00 44.11 H new ATOM 0 HB2 GLN A 11 -0.935 -7.758 -1.305 1.00 72.23 H new ATOM 0 HB3 GLN A 11 0.296 -6.734 -2.016 1.00 72.23 H new ATOM 0 HG2 GLN A 11 2.002 -8.463 -1.626 1.00 22.24 H new ATOM 0 HG3 GLN A 11 0.820 -9.480 -0.826 1.00 22.24 H new ATOM 0 HE21 GLN A 11 0.609 -11.171 -2.285 1.00 61.54 H new ATOM 0 HE22 GLN A 11 0.185 -10.942 -3.985 1.00 61.54 H new ATOM 100 N ARG A 12 2.437 -8.024 0.939 1.00 31.42 N ATOM 101 CA ARG A 12 3.198 -8.992 1.720 1.00 44.21 C ATOM 102 C ARG A 12 3.438 -8.479 3.137 1.00 44.32 C ATOM 103 O ARG A 12 3.298 -9.222 4.109 1.00 42.15 O ATOM 104 CB ARG A 12 4.536 -9.288 1.040 1.00 44.11 C ATOM 105 CG ARG A 12 4.433 -10.290 -0.098 1.00 75.30 C ATOM 106 CD ARG A 12 4.581 -11.719 0.402 1.00 5.54 C ATOM 107 NE ARG A 12 4.278 -12.697 -0.638 1.00 64.42 N ATOM 108 CZ ARG A 12 4.346 -14.011 -0.453 1.00 71.14 C ATOM 109 NH1 ARG A 12 4.704 -14.501 0.726 1.00 55.42 N ATOM 110 NH2 ARG A 12 4.055 -14.838 -1.449 1.00 72.33 N ATOM 0 H ARG A 12 3.007 -7.400 0.368 1.00 31.42 H new ATOM 0 HA ARG A 12 2.616 -9.912 1.779 1.00 44.21 H new ATOM 0 HB2 ARG A 12 4.953 -8.357 0.656 1.00 44.11 H new ATOM 0 HB3 ARG A 12 5.236 -9.667 1.784 1.00 44.11 H new ATOM 0 HG2 ARG A 12 3.471 -10.176 -0.598 1.00 75.30 H new ATOM 0 HG3 ARG A 12 5.205 -10.081 -0.839 1.00 75.30 H new ATOM 0 HD2 ARG A 12 5.599 -11.874 0.760 1.00 5.54 H new ATOM 0 HD3 ARG A 12 3.917 -11.876 1.252 1.00 5.54 H new ATOM 0 HE ARG A 12 3.999 -12.353 -1.557 1.00 64.42 H new ATOM 0 HH11 ARG A 12 4.928 -13.869 1.494 1.00 55.42 H new ATOM 0 HH12 ARG A 12 4.755 -15.510 0.865 1.00 55.42 H new ATOM 0 HH21 ARG A 12 3.779 -14.465 -2.357 1.00 72.33 H new ATOM 0 HH22 ARG A 12 4.107 -15.847 -1.306 1.00 72.33 H new ATOM 124 N ILE A 13 3.801 -7.205 3.246 1.00 71.03 N ATOM 125 CA ILE A 13 4.060 -6.593 4.543 1.00 34.22 C ATOM 126 C ILE A 13 2.825 -6.655 5.436 1.00 51.20 C ATOM 127 O ILE A 13 2.930 -6.854 6.647 1.00 1.10 O ATOM 128 CB ILE A 13 4.500 -5.125 4.395 1.00 12.24 C ATOM 129 CG1 ILE A 13 5.921 -4.939 4.930 1.00 64.51 C ATOM 130 CG2 ILE A 13 3.530 -4.206 5.123 1.00 4.53 C ATOM 131 CD1 ILE A 13 6.955 -4.742 3.843 1.00 73.12 C ATOM 0 H ILE A 13 3.922 -6.577 2.451 1.00 71.03 H new ATOM 0 HA ILE A 13 4.868 -7.161 5.004 1.00 34.22 H new ATOM 0 HB ILE A 13 4.493 -4.864 3.337 1.00 12.24 H new ATOM 0 HG12 ILE A 13 5.939 -4.078 5.598 1.00 64.51 H new ATOM 0 HG13 ILE A 13 6.193 -5.810 5.526 1.00 64.51 H new ATOM 0 HG21 ILE A 13 3.854 -3.172 5.009 1.00 4.53 H new ATOM 0 HG22 ILE A 13 2.532 -4.322 4.700 1.00 4.53 H new ATOM 0 HG23 ILE A 13 3.508 -4.465 6.181 1.00 4.53 H new ATOM 0 HD11 ILE A 13 7.939 -4.617 4.295 1.00 73.12 H new ATOM 0 HD12 ILE A 13 6.965 -5.613 3.188 1.00 73.12 H new ATOM 0 HD13 ILE A 13 6.707 -3.854 3.262 1.00 73.12 H new ATOM 143 N LEU A 14 1.655 -6.484 4.830 1.00 31.55 N ATOM 144 CA LEU A 14 0.398 -6.523 5.570 1.00 10.50 C ATOM 145 C LEU A 14 0.073 -7.944 6.018 1.00 12.35 C ATOM 146 O LEU A 14 -0.276 -8.177 7.176 1.00 2.11 O ATOM 147 CB LEU A 14 -0.741 -5.975 4.708 1.00 44.51 C ATOM 148 CG LEU A 14 -1.664 -4.959 5.382 1.00 43.33 C ATOM 149 CD1 LEU A 14 -2.763 -4.521 4.427 1.00 75.22 C ATOM 150 CD2 LEU A 14 -2.261 -5.542 6.654 1.00 25.21 C ATOM 0 H LEU A 14 1.550 -6.317 3.829 1.00 31.55 H new ATOM 0 HA LEU A 14 0.508 -5.899 6.457 1.00 10.50 H new ATOM 0 HB2 LEU A 14 -0.308 -5.511 3.822 1.00 44.51 H new ATOM 0 HB3 LEU A 14 -1.346 -6.814 4.365 1.00 44.51 H new ATOM 0 HG LEU A 14 -1.074 -4.083 5.650 1.00 43.33 H new ATOM 0 HD11 LEU A 14 -3.410 -3.798 4.924 1.00 75.22 H new ATOM 0 HD12 LEU A 14 -2.317 -4.062 3.545 1.00 75.22 H new ATOM 0 HD13 LEU A 14 -3.351 -5.388 4.127 1.00 75.22 H new ATOM 0 HD21 LEU A 14 -2.915 -4.805 7.120 1.00 25.21 H new ATOM 0 HD22 LEU A 14 -2.837 -6.435 6.410 1.00 25.21 H new ATOM 0 HD23 LEU A 14 -1.460 -5.804 7.345 1.00 25.21 H new ATOM 162 N LYS A 15 0.191 -8.892 5.095 1.00 42.40 N ATOM 163 CA LYS A 15 -0.086 -10.291 5.395 1.00 73.34 C ATOM 164 C LYS A 15 0.970 -10.867 6.333 1.00 52.41 C ATOM 165 O LYS A 15 0.741 -11.879 6.995 1.00 60.32 O ATOM 166 CB LYS A 15 -0.137 -11.110 4.103 1.00 63.51 C ATOM 167 CG LYS A 15 -0.988 -12.364 4.210 1.00 12.42 C ATOM 168 CD LYS A 15 -2.456 -12.065 3.953 1.00 4.51 C ATOM 169 CE LYS A 15 -2.733 -11.870 2.470 1.00 33.13 C ATOM 170 NZ LYS A 15 -4.188 -11.954 2.163 1.00 41.02 N ATOM 0 H LYS A 15 0.477 -8.716 4.132 1.00 42.40 H new ATOM 0 HA LYS A 15 -1.055 -10.345 5.891 1.00 73.34 H new ATOM 0 HB2 LYS A 15 -0.527 -10.484 3.301 1.00 63.51 H new ATOM 0 HB3 LYS A 15 0.877 -11.393 3.822 1.00 63.51 H new ATOM 0 HG2 LYS A 15 -0.636 -13.106 3.493 1.00 12.42 H new ATOM 0 HG3 LYS A 15 -0.873 -12.800 5.203 1.00 12.42 H new ATOM 0 HD2 LYS A 15 -3.067 -12.883 4.334 1.00 4.51 H new ATOM 0 HD3 LYS A 15 -2.747 -11.168 4.500 1.00 4.51 H new ATOM 0 HE2 LYS A 15 -2.350 -10.900 2.153 1.00 33.13 H new ATOM 0 HE3 LYS A 15 -2.197 -12.627 1.898 1.00 33.13 H new ATOM 0 HZ1 LYS A 15 -4.336 -11.816 1.143 1.00 41.02 H new ATOM 0 HZ2 LYS A 15 -4.548 -12.889 2.442 1.00 41.02 H new ATOM 0 HZ3 LYS A 15 -4.697 -11.216 2.690 1.00 41.02 H new ATOM 184 N PHE A 16 2.126 -10.214 6.386 1.00 1.23 N ATOM 185 CA PHE A 16 3.217 -10.660 7.244 1.00 23.54 C ATOM 186 C PHE A 16 2.885 -10.424 8.715 1.00 51.43 C ATOM 187 O PHE A 16 2.931 -11.346 9.530 1.00 2.30 O ATOM 188 CB PHE A 16 4.512 -9.932 6.879 1.00 65.41 C ATOM 189 CG PHE A 16 5.628 -10.166 7.857 1.00 11.24 C ATOM 190 CD1 PHE A 16 6.158 -11.434 8.034 1.00 3.50 C ATOM 191 CD2 PHE A 16 6.146 -9.117 8.601 1.00 74.51 C ATOM 192 CE1 PHE A 16 7.185 -11.652 8.933 1.00 1.23 C ATOM 193 CE2 PHE A 16 7.173 -9.330 9.501 1.00 15.52 C ATOM 194 CZ PHE A 16 7.692 -10.598 9.669 1.00 61.35 C ATOM 0 H PHE A 16 2.331 -9.374 5.845 1.00 1.23 H new ATOM 0 HA PHE A 16 3.353 -11.730 7.088 1.00 23.54 H new ATOM 0 HB2 PHE A 16 4.834 -10.255 5.889 1.00 65.41 H new ATOM 0 HB3 PHE A 16 4.313 -8.862 6.817 1.00 65.41 H new ATOM 0 HD1 PHE A 16 5.764 -12.262 7.463 1.00 3.50 H new ATOM 0 HD2 PHE A 16 5.743 -8.123 8.476 1.00 74.51 H new ATOM 0 HE1 PHE A 16 7.591 -12.645 9.060 1.00 1.23 H new ATOM 0 HE2 PHE A 16 7.570 -8.504 10.073 1.00 15.52 H new ATOM 0 HZ PHE A 16 8.493 -10.766 10.374 1.00 61.35 H new ATOM 204 N LEU A 17 2.550 -9.182 9.047 1.00 43.45 N ATOM 205 CA LEU A 17 2.210 -8.821 10.419 1.00 63.53 C ATOM 206 C LEU A 17 0.983 -9.592 10.896 1.00 41.44 C ATOM 207 O LEU A 17 0.898 -9.983 12.059 1.00 2.11 O ATOM 208 CB LEU A 17 1.955 -7.317 10.524 1.00 52.14 C ATOM 209 CG LEU A 17 0.642 -6.815 9.922 1.00 73.43 C ATOM 210 CD1 LEU A 17 -0.338 -6.435 11.021 1.00 73.14 C ATOM 211 CD2 LEU A 17 0.896 -5.633 8.998 1.00 14.12 C ATOM 0 H LEU A 17 2.507 -8.408 8.385 1.00 43.45 H new ATOM 0 HA LEU A 17 3.053 -9.085 11.058 1.00 63.53 H new ATOM 0 HB2 LEU A 17 1.979 -7.037 11.577 1.00 52.14 H new ATOM 0 HB3 LEU A 17 2.778 -6.794 10.037 1.00 52.14 H new ATOM 0 HG LEU A 17 0.202 -7.621 9.334 1.00 73.43 H new ATOM 0 HD11 LEU A 17 -1.266 -6.080 10.574 1.00 73.14 H new ATOM 0 HD12 LEU A 17 -0.544 -7.307 11.642 1.00 73.14 H new ATOM 0 HD13 LEU A 17 0.093 -5.645 11.636 1.00 73.14 H new ATOM 0 HD21 LEU A 17 -0.050 -5.289 8.579 1.00 14.12 H new ATOM 0 HD22 LEU A 17 1.359 -4.823 9.562 1.00 14.12 H new ATOM 0 HD23 LEU A 17 1.561 -5.939 8.190 1.00 14.12 H new ATOM 223 N GLU A 18 0.036 -9.807 9.988 1.00 41.12 N ATOM 224 CA GLU A 18 -1.186 -10.532 10.317 1.00 43.14 C ATOM 225 C GLU A 18 -0.932 -12.036 10.354 1.00 74.23 C ATOM 226 O GLU A 18 -1.722 -12.795 10.916 1.00 44.32 O ATOM 227 CB GLU A 18 -2.283 -10.213 9.299 1.00 35.44 C ATOM 228 CG GLU A 18 -2.882 -8.826 9.464 1.00 63.33 C ATOM 229 CD GLU A 18 -4.274 -8.718 8.874 1.00 35.10 C ATOM 230 OE1 GLU A 18 -4.736 -9.702 8.259 1.00 64.33 O ATOM 231 OE2 GLU A 18 -4.903 -7.650 9.027 1.00 21.13 O ATOM 0 H GLU A 18 0.091 -9.490 9.020 1.00 41.12 H new ATOM 0 HA GLU A 18 -1.514 -10.212 11.306 1.00 43.14 H new ATOM 0 HB2 GLU A 18 -1.872 -10.305 8.294 1.00 35.44 H new ATOM 0 HB3 GLU A 18 -3.076 -10.955 9.388 1.00 35.44 H new ATOM 0 HG2 GLU A 18 -2.920 -8.575 10.524 1.00 63.33 H new ATOM 0 HG3 GLU A 18 -2.231 -8.094 8.986 1.00 63.33 H new ATOM 238 N GLU A 19 0.174 -12.459 9.750 1.00 71.31 N ATOM 239 CA GLU A 19 0.530 -13.873 9.713 1.00 43.32 C ATOM 240 C GLU A 19 1.087 -14.329 11.058 1.00 5.12 C ATOM 241 O GLU A 19 1.128 -15.524 11.354 1.00 75.14 O ATOM 242 CB GLU A 19 1.557 -14.134 8.608 1.00 14.14 C ATOM 243 CG GLU A 19 2.192 -15.512 8.682 1.00 44.01 C ATOM 244 CD GLU A 19 2.767 -15.961 7.352 1.00 2.14 C ATOM 245 OE1 GLU A 19 2.285 -15.479 6.306 1.00 64.44 O ATOM 246 OE2 GLU A 19 3.698 -16.793 7.359 1.00 70.25 O ATOM 0 H GLU A 19 0.838 -11.844 9.280 1.00 71.31 H new ATOM 0 HA GLU A 19 -0.374 -14.444 9.501 1.00 43.32 H new ATOM 0 HB2 GLU A 19 1.073 -14.018 7.638 1.00 14.14 H new ATOM 0 HB3 GLU A 19 2.340 -13.378 8.666 1.00 14.14 H new ATOM 0 HG2 GLU A 19 2.983 -15.504 9.432 1.00 44.01 H new ATOM 0 HG3 GLU A 19 1.446 -16.234 9.014 1.00 44.01 H new ATOM 253 N LEU A 20 1.517 -13.369 11.870 1.00 61.01 N ATOM 254 CA LEU A 20 2.073 -13.671 13.184 1.00 10.45 C ATOM 255 C LEU A 20 1.214 -13.067 14.291 1.00 53.44 C ATOM 256 O LEU A 20 1.020 -13.675 15.342 1.00 13.02 O ATOM 257 CB LEU A 20 3.504 -13.141 13.288 1.00 24.24 C ATOM 258 CG LEU A 20 3.654 -11.621 13.366 1.00 70.42 C ATOM 259 CD1 LEU A 20 3.694 -11.162 14.815 1.00 20.20 C ATOM 260 CD2 LEU A 20 4.905 -11.170 12.627 1.00 63.43 C ATOM 0 H LEU A 20 1.491 -12.375 11.641 1.00 61.01 H new ATOM 0 HA LEU A 20 2.083 -14.754 13.307 1.00 10.45 H new ATOM 0 HB2 LEU A 20 3.968 -13.577 14.172 1.00 24.24 H new ATOM 0 HB3 LEU A 20 4.066 -13.497 12.424 1.00 24.24 H new ATOM 0 HG LEU A 20 2.788 -11.165 12.886 1.00 70.42 H new ATOM 0 HD11 LEU A 20 3.801 -10.078 14.850 1.00 20.20 H new ATOM 0 HD12 LEU A 20 2.769 -11.452 15.314 1.00 20.20 H new ATOM 0 HD13 LEU A 20 4.540 -11.627 15.321 1.00 20.20 H new ATOM 0 HD21 LEU A 20 4.996 -10.086 12.693 1.00 63.43 H new ATOM 0 HD22 LEU A 20 5.782 -11.635 13.078 1.00 63.43 H new ATOM 0 HD23 LEU A 20 4.835 -11.465 11.580 1.00 63.43 H new ATOM 272 N GLY A 21 0.699 -11.866 14.044 1.00 1.53 N ATOM 273 CA GLY A 21 -0.135 -11.200 15.028 1.00 73.23 C ATOM 274 C GLY A 21 -0.262 -9.712 14.769 1.00 75.14 C ATOM 275 O GLY A 21 0.727 -8.982 14.812 1.00 11.20 O ATOM 0 H GLY A 21 0.844 -11.343 13.181 1.00 1.53 H new ATOM 0 HA2 GLY A 21 -1.127 -11.652 15.025 1.00 73.23 H new ATOM 0 HA3 GLY A 21 0.284 -11.358 16.022 1.00 73.23 H new ATOM 279 N GLU A 22 -1.484 -9.262 14.497 1.00 64.43 N ATOM 280 CA GLU A 22 -1.735 -7.852 14.227 1.00 41.41 C ATOM 281 C GLU A 22 -1.615 -7.024 15.503 1.00 3.22 C ATOM 282 O GLU A 22 -2.358 -7.229 16.462 1.00 70.33 O ATOM 283 CB GLU A 22 -3.125 -7.666 13.615 1.00 60.32 C ATOM 284 CG GLU A 22 -4.237 -8.314 14.423 1.00 70.14 C ATOM 285 CD GLU A 22 -4.880 -9.481 13.699 1.00 61.22 C ATOM 286 OE1 GLU A 22 -5.735 -9.236 12.822 1.00 65.44 O ATOM 287 OE2 GLU A 22 -4.529 -10.639 14.009 1.00 12.44 O ATOM 0 H GLU A 22 -2.314 -9.854 14.458 1.00 64.43 H new ATOM 0 HA GLU A 22 -0.984 -7.506 13.517 1.00 41.41 H new ATOM 0 HB2 GLU A 22 -3.331 -6.600 13.519 1.00 60.32 H new ATOM 0 HB3 GLU A 22 -3.128 -8.083 12.608 1.00 60.32 H new ATOM 0 HG2 GLU A 22 -3.835 -8.659 15.376 1.00 70.14 H new ATOM 0 HG3 GLU A 22 -4.998 -7.568 14.650 1.00 70.14 H new ATOM 294 N GLY A 23 -0.671 -6.087 15.507 1.00 15.43 N ATOM 295 CA GLY A 23 -0.470 -5.242 16.670 1.00 22.11 C ATOM 296 C GLY A 23 0.573 -5.801 17.618 1.00 13.53 C ATOM 297 O GLY A 23 0.669 -5.374 18.769 1.00 13.22 O ATOM 0 H GLY A 23 -0.042 -5.898 14.726 1.00 15.43 H new ATOM 0 HA2 GLY A 23 -0.165 -4.247 16.345 1.00 22.11 H new ATOM 0 HA3 GLY A 23 -1.415 -5.128 17.201 1.00 22.11 H new ATOM 301 N LYS A 24 1.356 -6.759 17.136 1.00 71.41 N ATOM 302 CA LYS A 24 2.397 -7.379 17.948 1.00 52.43 C ATOM 303 C LYS A 24 3.782 -7.032 17.413 1.00 45.43 C ATOM 304 O LYS A 24 3.916 -6.265 16.459 1.00 11.04 O ATOM 305 CB LYS A 24 2.215 -8.898 17.975 1.00 12.22 C ATOM 306 CG LYS A 24 1.125 -9.363 18.925 1.00 14.32 C ATOM 307 CD LYS A 24 0.569 -10.716 18.516 1.00 34.43 C ATOM 308 CE LYS A 24 -0.018 -11.461 19.706 1.00 2.41 C ATOM 309 NZ LYS A 24 -0.281 -12.892 19.390 1.00 2.13 N ATOM 0 H LYS A 24 1.290 -7.124 16.186 1.00 71.41 H new ATOM 0 HA LYS A 24 2.311 -6.991 18.963 1.00 52.43 H new ATOM 0 HB2 LYS A 24 1.981 -9.245 16.969 1.00 12.22 H new ATOM 0 HB3 LYS A 24 3.158 -9.364 18.262 1.00 12.22 H new ATOM 0 HG2 LYS A 24 1.525 -9.424 19.937 1.00 14.32 H new ATOM 0 HG3 LYS A 24 0.320 -8.628 18.944 1.00 14.32 H new ATOM 0 HD2 LYS A 24 -0.200 -10.580 17.756 1.00 34.43 H new ATOM 0 HD3 LYS A 24 1.361 -11.315 18.065 1.00 34.43 H new ATOM 0 HE2 LYS A 24 0.669 -11.396 20.550 1.00 2.41 H new ATOM 0 HE3 LYS A 24 -0.947 -10.980 20.013 1.00 2.41 H new ATOM 0 HZ1 LYS A 24 -0.680 -13.364 20.226 1.00 2.13 H new ATOM 0 HZ2 LYS A 24 -0.956 -12.955 18.601 1.00 2.13 H new ATOM 0 HZ3 LYS A 24 0.609 -13.358 19.122 1.00 2.13 H new ATOM 323 N ALA A 25 4.811 -7.602 18.032 1.00 72.22 N ATOM 324 CA ALA A 25 6.186 -7.356 17.615 1.00 13.32 C ATOM 325 C ALA A 25 6.767 -8.568 16.895 1.00 53.43 C ATOM 326 O ALA A 25 6.293 -9.692 17.067 1.00 45.44 O ATOM 327 CB ALA A 25 7.044 -6.992 18.817 1.00 24.25 C ATOM 0 H ALA A 25 4.718 -8.238 18.824 1.00 72.22 H new ATOM 0 HA ALA A 25 6.184 -6.519 16.917 1.00 13.32 H new ATOM 0 HB1 ALA A 25 8.068 -6.811 18.491 1.00 24.25 H new ATOM 0 HB2 ALA A 25 6.648 -6.092 19.287 1.00 24.25 H new ATOM 0 HB3 ALA A 25 7.031 -7.812 19.535 1.00 24.25 H new ATOM 333 N THR A 26 7.795 -8.333 16.086 1.00 44.30 N ATOM 334 CA THR A 26 8.440 -9.405 15.338 1.00 52.42 C ATOM 335 C THR A 26 9.951 -9.209 15.287 1.00 14.42 C ATOM 336 O THR A 26 10.450 -8.098 15.471 1.00 62.01 O ATOM 337 CB THR A 26 7.896 -9.491 13.899 1.00 2.11 C ATOM 338 OG1 THR A 26 8.411 -10.659 13.250 1.00 34.34 O ATOM 339 CG2 THR A 26 8.277 -8.253 13.102 1.00 40.34 C ATOM 0 H THR A 26 8.199 -7.409 15.932 1.00 44.30 H new ATOM 0 HA THR A 26 8.215 -10.335 15.861 1.00 52.42 H new ATOM 0 HB THR A 26 6.809 -9.552 13.948 1.00 2.11 H new ATOM 0 HG1 THR A 26 8.096 -10.683 12.322 1.00 34.34 H new ATOM 0 HG21 THR A 26 7.882 -8.336 12.089 1.00 40.34 H new ATOM 0 HG22 THR A 26 7.860 -7.368 13.583 1.00 40.34 H new ATOM 0 HG23 THR A 26 9.363 -8.166 13.062 1.00 40.34 H new ATOM 347 N THR A 27 10.676 -10.294 15.036 1.00 34.41 N ATOM 348 CA THR A 27 12.130 -10.242 14.962 1.00 42.23 C ATOM 349 C THR A 27 12.614 -10.412 13.526 1.00 12.30 C ATOM 350 O THR A 27 11.840 -10.772 12.639 1.00 4.31 O ATOM 351 CB THR A 27 12.777 -11.328 15.841 1.00 23.13 C ATOM 352 OG1 THR A 27 11.937 -12.487 15.887 1.00 51.42 O ATOM 353 CG2 THR A 27 13.014 -10.812 17.252 1.00 4.44 C ATOM 0 H THR A 27 10.279 -11.221 14.880 1.00 34.41 H new ATOM 0 HA THR A 27 12.430 -9.261 15.330 1.00 42.23 H new ATOM 0 HB THR A 27 13.738 -11.594 15.402 1.00 23.13 H new ATOM 0 HG1 THR A 27 12.357 -13.173 16.447 1.00 51.42 H new ATOM 0 HG21 THR A 27 13.472 -11.597 17.854 1.00 4.44 H new ATOM 0 HG22 THR A 27 13.678 -9.948 17.217 1.00 4.44 H new ATOM 0 HG23 THR A 27 12.063 -10.521 17.698 1.00 4.44 H new ATOM 361 N ALA A 28 13.898 -10.151 13.304 1.00 11.13 N ATOM 362 CA ALA A 28 14.485 -10.278 11.976 1.00 0.13 C ATOM 363 C ALA A 28 14.388 -11.712 11.468 1.00 70.30 C ATOM 364 O ALA A 28 14.340 -11.952 10.261 1.00 35.11 O ATOM 365 CB ALA A 28 15.936 -9.819 11.994 1.00 33.34 C ATOM 0 H ALA A 28 14.552 -9.850 14.027 1.00 11.13 H new ATOM 0 HA ALA A 28 13.922 -9.640 11.294 1.00 0.13 H new ATOM 0 HB1 ALA A 28 16.362 -9.919 10.996 1.00 33.34 H new ATOM 0 HB2 ALA A 28 15.984 -8.776 12.306 1.00 33.34 H new ATOM 0 HB3 ALA A 28 16.503 -10.433 12.694 1.00 33.34 H new ATOM 371 N HIS A 29 14.361 -12.664 12.396 1.00 12.41 N ATOM 372 CA HIS A 29 14.270 -14.075 12.041 1.00 33.53 C ATOM 373 C HIS A 29 13.001 -14.354 11.241 1.00 41.44 C ATOM 374 O HIS A 29 13.040 -15.028 10.211 1.00 4.13 O ATOM 375 CB HIS A 29 14.292 -14.942 13.301 1.00 61.03 C ATOM 376 CG HIS A 29 14.458 -16.404 13.019 1.00 13.32 C ATOM 377 ND1 HIS A 29 15.596 -16.937 12.452 1.00 2.35 N ATOM 378 CD2 HIS A 29 13.621 -17.446 13.231 1.00 22.52 C ATOM 379 CE1 HIS A 29 15.452 -18.244 12.326 1.00 1.25 C ATOM 380 NE2 HIS A 29 14.262 -18.579 12.792 1.00 3.32 N ATOM 0 H HIS A 29 14.401 -12.483 13.399 1.00 12.41 H new ATOM 0 HA HIS A 29 15.131 -14.324 11.421 1.00 33.53 H new ATOM 0 HB2 HIS A 29 15.105 -14.610 13.946 1.00 61.03 H new ATOM 0 HB3 HIS A 29 13.365 -14.790 13.853 1.00 61.03 H new ATOM 0 HD2 HIS A 29 12.633 -17.396 13.665 1.00 22.52 H new ATOM 0 HE1 HIS A 29 16.183 -18.923 11.912 1.00 1.25 H new ATOM 0 HE2 HIS A 29 13.881 -19.525 12.821 1.00 3.32 H new ATOM 388 N ASP A 30 11.878 -13.831 11.720 1.00 0.15 N ATOM 389 CA ASP A 30 10.598 -14.023 11.049 1.00 14.34 C ATOM 390 C ASP A 30 10.484 -13.118 9.826 1.00 2.04 C ATOM 391 O ASP A 30 9.841 -13.471 8.837 1.00 32.11 O ATOM 392 CB ASP A 30 9.445 -13.743 12.015 1.00 73.12 C ATOM 393 CG ASP A 30 8.188 -14.511 11.654 1.00 41.54 C ATOM 394 OD1 ASP A 30 8.215 -15.758 11.716 1.00 4.32 O ATOM 395 OD2 ASP A 30 7.177 -13.864 11.309 1.00 0.11 O ATOM 0 H ASP A 30 11.828 -13.271 12.571 1.00 0.15 H new ATOM 0 HA ASP A 30 10.541 -15.060 10.718 1.00 14.34 H new ATOM 0 HB2 ASP A 30 9.751 -14.007 13.027 1.00 73.12 H new ATOM 0 HB3 ASP A 30 9.227 -12.675 12.016 1.00 73.12 H new ATOM 400 N LEU A 31 11.112 -11.950 9.901 1.00 12.41 N ATOM 401 CA LEU A 31 11.081 -10.993 8.800 1.00 11.34 C ATOM 402 C LEU A 31 11.721 -11.583 7.548 1.00 42.51 C ATOM 403 O LEU A 31 11.058 -11.767 6.528 1.00 73.24 O ATOM 404 CB LEU A 31 11.804 -9.704 9.198 1.00 35.51 C ATOM 405 CG LEU A 31 10.961 -8.662 9.934 1.00 51.13 C ATOM 406 CD1 LEU A 31 11.854 -7.683 10.679 1.00 45.40 C ATOM 407 CD2 LEU A 31 10.055 -7.924 8.959 1.00 73.21 C ATOM 0 H LEU A 31 11.649 -11.643 10.712 1.00 12.41 H new ATOM 0 HA LEU A 31 10.038 -10.764 8.579 1.00 11.34 H new ATOM 0 HB2 LEU A 31 12.653 -9.967 9.829 1.00 35.51 H new ATOM 0 HB3 LEU A 31 12.208 -9.244 8.296 1.00 35.51 H new ATOM 0 HG LEU A 31 10.335 -9.178 10.662 1.00 51.13 H new ATOM 0 HD11 LEU A 31 11.237 -6.949 11.197 1.00 45.40 H new ATOM 0 HD12 LEU A 31 12.461 -8.224 11.405 1.00 45.40 H new ATOM 0 HD13 LEU A 31 12.506 -7.173 9.970 1.00 45.40 H new ATOM 0 HD21 LEU A 31 9.462 -7.186 9.500 1.00 73.21 H new ATOM 0 HD22 LEU A 31 10.663 -7.420 8.207 1.00 73.21 H new ATOM 0 HD23 LEU A 31 9.390 -8.636 8.470 1.00 73.21 H new ATOM 419 N SER A 32 13.014 -11.878 7.634 1.00 62.13 N ATOM 420 CA SER A 32 13.745 -12.446 6.507 1.00 50.13 C ATOM 421 C SER A 32 13.317 -13.888 6.253 1.00 21.31 C ATOM 422 O SER A 32 13.409 -14.387 5.132 1.00 25.14 O ATOM 423 CB SER A 32 15.251 -12.387 6.767 1.00 64.13 C ATOM 424 OG SER A 32 15.562 -12.846 8.071 1.00 1.41 O ATOM 0 H SER A 32 13.577 -11.733 8.472 1.00 62.13 H new ATOM 0 HA SER A 32 13.513 -11.855 5.621 1.00 50.13 H new ATOM 0 HB2 SER A 32 15.775 -12.995 6.030 1.00 64.13 H new ATOM 0 HB3 SER A 32 15.604 -11.363 6.645 1.00 64.13 H new ATOM 0 HG SER A 32 15.309 -12.163 8.727 1.00 1.41 H new ATOM 430 N GLY A 33 12.848 -14.554 7.305 1.00 40.55 N ATOM 431 CA GLY A 33 12.413 -15.932 7.176 1.00 12.03 C ATOM 432 C GLY A 33 11.105 -16.059 6.421 1.00 72.11 C ATOM 433 O GLY A 33 10.914 -16.998 5.648 1.00 61.13 O ATOM 0 H GLY A 33 12.762 -14.163 8.243 1.00 40.55 H new ATOM 0 HA2 GLY A 33 13.183 -16.506 6.661 1.00 12.03 H new ATOM 0 HA3 GLY A 33 12.300 -16.368 8.168 1.00 12.03 H new ATOM 437 N LYS A 34 10.199 -15.113 6.645 1.00 5.13 N ATOM 438 CA LYS A 34 8.902 -15.122 5.981 1.00 74.02 C ATOM 439 C LYS A 34 8.952 -14.331 4.678 1.00 52.51 C ATOM 440 O LYS A 34 8.623 -14.850 3.611 1.00 64.54 O ATOM 441 CB LYS A 34 7.829 -14.538 6.903 1.00 22.44 C ATOM 442 CG LYS A 34 7.584 -15.368 8.152 1.00 75.23 C ATOM 443 CD LYS A 34 7.113 -16.771 7.805 1.00 2.12 C ATOM 444 CE LYS A 34 6.806 -17.580 9.056 1.00 72.43 C ATOM 445 NZ LYS A 34 8.025 -18.232 9.608 1.00 24.22 N ATOM 0 H LYS A 34 10.340 -14.329 7.283 1.00 5.13 H new ATOM 0 HA LYS A 34 8.649 -16.156 5.748 1.00 74.02 H new ATOM 0 HB2 LYS A 34 8.124 -13.531 7.198 1.00 22.44 H new ATOM 0 HB3 LYS A 34 6.895 -14.447 6.348 1.00 22.44 H new ATOM 0 HG2 LYS A 34 8.502 -15.426 8.738 1.00 75.23 H new ATOM 0 HG3 LYS A 34 6.838 -14.876 8.776 1.00 75.23 H new ATOM 0 HD2 LYS A 34 6.222 -16.713 7.180 1.00 2.12 H new ATOM 0 HD3 LYS A 34 7.880 -17.279 7.220 1.00 2.12 H new ATOM 0 HE2 LYS A 34 6.369 -16.928 9.812 1.00 72.43 H new ATOM 0 HE3 LYS A 34 6.061 -18.341 8.823 1.00 72.43 H new ATOM 0 HZ1 LYS A 34 7.764 -19.133 10.056 1.00 24.22 H new ATOM 0 HZ2 LYS A 34 8.701 -18.411 8.839 1.00 24.22 H new ATOM 0 HZ3 LYS A 34 8.463 -17.608 10.315 1.00 24.22 H new ATOM 459 N LEU A 35 9.366 -13.072 4.771 1.00 11.23 N ATOM 460 CA LEU A 35 9.461 -12.209 3.599 1.00 11.52 C ATOM 461 C LEU A 35 10.492 -12.744 2.611 1.00 43.41 C ATOM 462 O LEU A 35 10.457 -12.420 1.425 1.00 52.33 O ATOM 463 CB LEU A 35 9.830 -10.785 4.019 1.00 44.44 C ATOM 464 CG LEU A 35 8.922 -10.136 5.064 1.00 45.10 C ATOM 465 CD1 LEU A 35 9.383 -8.718 5.365 1.00 22.21 C ATOM 466 CD2 LEU A 35 7.476 -10.139 4.590 1.00 23.43 C ATOM 0 H LEU A 35 9.641 -12.626 5.646 1.00 11.23 H new ATOM 0 HA LEU A 35 8.488 -12.196 3.108 1.00 11.52 H new ATOM 0 HB2 LEU A 35 10.848 -10.795 4.408 1.00 44.44 H new ATOM 0 HB3 LEU A 35 9.834 -10.155 3.129 1.00 44.44 H new ATOM 0 HG LEU A 35 8.983 -10.719 5.983 1.00 45.10 H new ATOM 0 HD11 LEU A 35 8.725 -8.272 6.111 1.00 22.21 H new ATOM 0 HD12 LEU A 35 10.403 -8.741 5.748 1.00 22.21 H new ATOM 0 HD13 LEU A 35 9.352 -8.124 4.452 1.00 22.21 H new ATOM 0 HD21 LEU A 35 6.844 -9.673 5.346 1.00 23.43 H new ATOM 0 HD22 LEU A 35 7.398 -9.580 3.657 1.00 23.43 H new ATOM 0 HD23 LEU A 35 7.149 -11.166 4.426 1.00 23.43 H new ATOM 478 N GLY A 36 11.410 -13.567 3.109 1.00 71.13 N ATOM 479 CA GLY A 36 12.437 -14.136 2.256 1.00 41.12 C ATOM 480 C GLY A 36 13.406 -13.091 1.739 1.00 54.32 C ATOM 481 O GLY A 36 14.105 -13.315 0.750 1.00 20.44 O ATOM 0 H GLY A 36 11.461 -13.850 4.088 1.00 71.13 H new ATOM 0 HA2 GLY A 36 12.988 -14.894 2.812 1.00 41.12 H new ATOM 0 HA3 GLY A 36 11.966 -14.639 1.412 1.00 41.12 H new ATOM 485 N THR A 37 13.447 -11.942 2.407 1.00 20.22 N ATOM 486 CA THR A 37 14.334 -10.857 2.008 1.00 25.22 C ATOM 487 C THR A 37 15.572 -10.805 2.896 1.00 5.21 C ATOM 488 O THR A 37 15.590 -11.330 4.010 1.00 41.34 O ATOM 489 CB THR A 37 13.618 -9.495 2.066 1.00 75.15 C ATOM 490 OG1 THR A 37 12.619 -9.510 3.091 1.00 14.04 O ATOM 491 CG2 THR A 37 12.973 -9.166 0.728 1.00 74.34 C ATOM 0 H THR A 37 12.876 -11.739 3.227 1.00 20.22 H new ATOM 0 HA THR A 37 14.635 -11.057 0.980 1.00 25.22 H new ATOM 0 HB THR A 37 14.359 -8.729 2.293 1.00 75.15 H new ATOM 0 HG1 THR A 37 12.170 -8.640 3.123 1.00 14.04 H new ATOM 0 HG21 THR A 37 12.473 -8.200 0.793 1.00 74.34 H new ATOM 0 HG22 THR A 37 13.740 -9.127 -0.046 1.00 74.34 H new ATOM 0 HG23 THR A 37 12.243 -9.936 0.477 1.00 74.34 H new ATOM 499 N PRO A 38 16.634 -10.156 2.395 1.00 61.01 N ATOM 500 CA PRO A 38 17.896 -10.019 3.128 1.00 42.44 C ATOM 501 C PRO A 38 17.771 -9.087 4.329 1.00 71.34 C ATOM 502 O PRO A 38 16.838 -8.288 4.413 1.00 43.10 O ATOM 503 CB PRO A 38 18.848 -9.424 2.087 1.00 52.44 C ATOM 504 CG PRO A 38 17.960 -8.713 1.125 1.00 40.45 C ATOM 505 CD PRO A 38 16.684 -9.506 1.074 1.00 32.24 C ATOM 0 HA PRO A 38 18.233 -10.970 3.540 1.00 42.44 H new ATOM 0 HB2 PRO A 38 19.561 -8.740 2.548 1.00 52.44 H new ATOM 0 HB3 PRO A 38 19.428 -10.202 1.590 1.00 52.44 H new ATOM 0 HG2 PRO A 38 17.771 -7.690 1.451 1.00 40.45 H new ATOM 0 HG3 PRO A 38 18.422 -8.653 0.139 1.00 40.45 H new ATOM 0 HD2 PRO A 38 15.818 -8.865 0.909 1.00 32.24 H new ATOM 0 HD3 PRO A 38 16.697 -10.238 0.266 1.00 32.24 H new ATOM 513 N LYS A 39 18.716 -9.195 5.256 1.00 20.22 N ATOM 514 CA LYS A 39 18.713 -8.362 6.453 1.00 42.24 C ATOM 515 C LYS A 39 18.797 -6.883 6.086 1.00 33.50 C ATOM 516 O LYS A 39 18.147 -6.041 6.707 1.00 63.52 O ATOM 517 CB LYS A 39 19.883 -8.739 7.365 1.00 51.24 C ATOM 518 CG LYS A 39 19.629 -8.444 8.833 1.00 41.33 C ATOM 519 CD LYS A 39 20.039 -7.026 9.196 1.00 60.34 C ATOM 520 CE LYS A 39 19.667 -6.689 10.631 1.00 12.32 C ATOM 521 NZ LYS A 39 20.523 -7.413 11.611 1.00 34.21 N ATOM 0 H LYS A 39 19.495 -9.852 5.202 1.00 20.22 H new ATOM 0 HA LYS A 39 17.777 -8.535 6.984 1.00 42.24 H new ATOM 0 HB2 LYS A 39 20.096 -9.802 7.248 1.00 51.24 H new ATOM 0 HB3 LYS A 39 20.773 -8.198 7.043 1.00 51.24 H new ATOM 0 HG2 LYS A 39 18.572 -8.586 9.056 1.00 41.33 H new ATOM 0 HG3 LYS A 39 20.183 -9.153 9.449 1.00 41.33 H new ATOM 0 HD2 LYS A 39 21.115 -6.911 9.061 1.00 60.34 H new ATOM 0 HD3 LYS A 39 19.556 -6.322 8.519 1.00 60.34 H new ATOM 0 HE2 LYS A 39 19.764 -5.615 10.788 1.00 12.32 H new ATOM 0 HE3 LYS A 39 18.621 -6.944 10.804 1.00 12.32 H new ATOM 0 HZ1 LYS A 39 20.238 -7.156 12.578 1.00 34.21 H new ATOM 0 HZ2 LYS A 39 20.412 -8.438 11.478 1.00 34.21 H new ATOM 0 HZ3 LYS A 39 21.518 -7.151 11.463 1.00 34.21 H new ATOM 535 N LYS A 40 19.599 -6.574 5.073 1.00 31.20 N ATOM 536 CA LYS A 40 19.766 -5.198 4.621 1.00 14.01 C ATOM 537 C LYS A 40 18.448 -4.634 4.099 1.00 44.45 C ATOM 538 O LYS A 40 18.236 -3.422 4.107 1.00 51.41 O ATOM 539 CB LYS A 40 20.834 -5.124 3.528 1.00 73.44 C ATOM 540 CG LYS A 40 20.629 -6.131 2.409 1.00 24.40 C ATOM 541 CD LYS A 40 21.711 -7.199 2.415 1.00 13.13 C ATOM 542 CE LYS A 40 22.018 -7.690 1.009 1.00 55.22 C ATOM 543 NZ LYS A 40 23.064 -6.861 0.348 1.00 32.31 N ATOM 0 H LYS A 40 20.144 -7.259 4.549 1.00 31.20 H new ATOM 0 HA LYS A 40 20.086 -4.598 5.473 1.00 14.01 H new ATOM 0 HB2 LYS A 40 20.840 -4.119 3.105 1.00 73.44 H new ATOM 0 HB3 LYS A 40 21.814 -5.287 3.977 1.00 73.44 H new ATOM 0 HG2 LYS A 40 19.652 -6.601 2.516 1.00 24.40 H new ATOM 0 HG3 LYS A 40 20.631 -5.615 1.449 1.00 24.40 H new ATOM 0 HD2 LYS A 40 22.618 -6.797 2.867 1.00 13.13 H new ATOM 0 HD3 LYS A 40 21.392 -8.038 3.033 1.00 13.13 H new ATOM 0 HE2 LYS A 40 22.350 -8.727 1.051 1.00 55.22 H new ATOM 0 HE3 LYS A 40 21.107 -7.670 0.411 1.00 55.22 H new ATOM 0 HZ1 LYS A 40 23.245 -7.228 -0.608 1.00 32.31 H new ATOM 0 HZ2 LYS A 40 22.737 -5.876 0.285 1.00 32.31 H new ATOM 0 HZ3 LYS A 40 23.941 -6.900 0.905 1.00 32.31 H new ATOM 557 N GLU A 41 17.568 -5.521 3.646 1.00 14.41 N ATOM 558 CA GLU A 41 16.271 -5.109 3.121 1.00 41.02 C ATOM 559 C GLU A 41 15.281 -4.855 4.254 1.00 73.03 C ATOM 560 O GLU A 41 14.796 -3.737 4.429 1.00 1.23 O ATOM 561 CB GLU A 41 15.717 -6.176 2.174 1.00 23.13 C ATOM 562 CG GLU A 41 14.323 -5.866 1.657 1.00 72.14 C ATOM 563 CD GLU A 41 14.217 -4.475 1.062 1.00 21.21 C ATOM 564 OE1 GLU A 41 15.248 -3.953 0.589 1.00 3.12 O ATOM 565 OE2 GLU A 41 13.104 -3.909 1.070 1.00 62.02 O ATOM 0 H GLU A 41 17.729 -6.528 3.632 1.00 14.41 H new ATOM 0 HA GLU A 41 16.410 -4.180 2.568 1.00 41.02 H new ATOM 0 HB2 GLU A 41 16.394 -6.284 1.327 1.00 23.13 H new ATOM 0 HB3 GLU A 41 15.698 -7.135 2.692 1.00 23.13 H new ATOM 0 HG2 GLU A 41 14.048 -6.602 0.902 1.00 72.14 H new ATOM 0 HG3 GLU A 41 13.607 -5.964 2.473 1.00 72.14 H new ATOM 572 N ILE A 42 14.985 -5.901 5.018 1.00 10.44 N ATOM 573 CA ILE A 42 14.053 -5.791 6.134 1.00 24.11 C ATOM 574 C ILE A 42 14.472 -4.681 7.093 1.00 75.25 C ATOM 575 O ILE A 42 13.628 -4.002 7.677 1.00 4.23 O ATOM 576 CB ILE A 42 13.951 -7.115 6.914 1.00 74.43 C ATOM 577 CG1 ILE A 42 15.317 -7.506 7.481 1.00 12.33 C ATOM 578 CG2 ILE A 42 13.409 -8.218 6.016 1.00 44.12 C ATOM 579 CD1 ILE A 42 15.526 -7.061 8.912 1.00 61.41 C ATOM 0 H ILE A 42 15.376 -6.833 4.885 1.00 10.44 H new ATOM 0 HA ILE A 42 13.078 -5.552 5.709 1.00 24.11 H new ATOM 0 HB ILE A 42 13.260 -6.977 7.746 1.00 74.43 H new ATOM 0 HG12 ILE A 42 15.428 -8.589 7.426 1.00 12.33 H new ATOM 0 HG13 ILE A 42 16.098 -7.073 6.856 1.00 12.33 H new ATOM 0 HG21 ILE A 42 13.343 -9.148 6.581 1.00 44.12 H new ATOM 0 HG22 ILE A 42 12.418 -7.940 5.656 1.00 44.12 H new ATOM 0 HG23 ILE A 42 14.078 -8.357 5.166 1.00 44.12 H new ATOM 0 HD11 ILE A 42 16.515 -7.372 9.249 1.00 61.41 H new ATOM 0 HD12 ILE A 42 15.447 -5.975 8.971 1.00 61.41 H new ATOM 0 HD13 ILE A 42 14.767 -7.515 9.549 1.00 61.41 H new ATOM 591 N ALA A 43 15.779 -4.502 7.247 1.00 3.11 N ATOM 592 CA ALA A 43 16.310 -3.472 8.131 1.00 12.34 C ATOM 593 C ALA A 43 16.090 -2.080 7.547 1.00 32.44 C ATOM 594 O ALA A 43 16.029 -1.092 8.279 1.00 32.32 O ATOM 595 CB ALA A 43 17.790 -3.710 8.390 1.00 2.42 C ATOM 0 H ALA A 43 16.490 -5.057 6.771 1.00 3.11 H new ATOM 0 HA ALA A 43 15.773 -3.529 9.078 1.00 12.34 H new ATOM 0 HB1 ALA A 43 18.173 -2.933 9.052 1.00 2.42 H new ATOM 0 HB2 ALA A 43 17.925 -4.685 8.858 1.00 2.42 H new ATOM 0 HB3 ALA A 43 18.334 -3.683 7.446 1.00 2.42 H new ATOM 601 N ARG A 44 15.972 -2.010 6.225 1.00 21.44 N ATOM 602 CA ARG A 44 15.761 -0.739 5.543 1.00 31.34 C ATOM 603 C ARG A 44 14.276 -0.393 5.486 1.00 72.41 C ATOM 604 O ARG A 44 13.898 0.777 5.532 1.00 0.41 O ATOM 605 CB ARG A 44 16.338 -0.794 4.128 1.00 40.33 C ATOM 606 CG ARG A 44 17.741 -0.220 4.020 1.00 42.44 C ATOM 607 CD ARG A 44 18.300 -0.375 2.614 1.00 60.31 C ATOM 608 NE ARG A 44 17.659 0.532 1.666 1.00 14.12 N ATOM 609 CZ ARG A 44 17.926 1.831 1.597 1.00 51.51 C ATOM 610 NH1 ARG A 44 18.818 2.373 2.415 1.00 31.30 N ATOM 611 NH2 ARG A 44 17.301 2.592 0.707 1.00 12.24 N ATOM 0 H ARG A 44 16.019 -2.819 5.605 1.00 21.44 H new ATOM 0 HA ARG A 44 16.276 0.038 6.108 1.00 31.34 H new ATOM 0 HB2 ARG A 44 16.351 -1.830 3.790 1.00 40.33 H new ATOM 0 HB3 ARG A 44 15.678 -0.248 3.454 1.00 40.33 H new ATOM 0 HG2 ARG A 44 17.725 0.835 4.292 1.00 42.44 H new ATOM 0 HG3 ARG A 44 18.397 -0.723 4.731 1.00 42.44 H new ATOM 0 HD2 ARG A 44 19.373 -0.185 2.628 1.00 60.31 H new ATOM 0 HD3 ARG A 44 18.162 -1.404 2.281 1.00 60.31 H new ATOM 0 HE ARG A 44 16.968 0.147 1.022 1.00 14.12 H new ATOM 0 HH11 ARG A 44 19.301 1.792 3.100 1.00 31.30 H new ATOM 0 HH12 ARG A 44 19.021 3.371 2.359 1.00 31.30 H new ATOM 0 HH21 ARG A 44 16.615 2.179 0.075 1.00 12.24 H new ATOM 0 HH22 ARG A 44 17.507 3.590 0.655 1.00 12.24 H new ATOM 625 N VAL A 45 13.438 -1.420 5.384 1.00 32.23 N ATOM 626 CA VAL A 45 11.994 -1.225 5.321 1.00 62.41 C ATOM 627 C VAL A 45 11.438 -0.797 6.674 1.00 54.21 C ATOM 628 O VAL A 45 10.551 0.055 6.751 1.00 4.24 O ATOM 629 CB VAL A 45 11.274 -2.508 4.865 1.00 22.51 C ATOM 630 CG1 VAL A 45 9.766 -2.309 4.879 1.00 4.41 C ATOM 631 CG2 VAL A 45 11.752 -2.924 3.482 1.00 23.52 C ATOM 0 H VAL A 45 13.734 -2.395 5.343 1.00 32.23 H new ATOM 0 HA VAL A 45 11.812 -0.436 4.591 1.00 62.41 H new ATOM 0 HB VAL A 45 11.517 -3.308 5.565 1.00 22.51 H new ATOM 0 HG11 VAL A 45 9.275 -3.226 4.554 1.00 4.41 H new ATOM 0 HG12 VAL A 45 9.441 -2.062 5.890 1.00 4.41 H new ATOM 0 HG13 VAL A 45 9.500 -1.496 4.204 1.00 4.41 H new ATOM 0 HG21 VAL A 45 11.233 -3.832 3.176 1.00 23.52 H new ATOM 0 HG22 VAL A 45 11.541 -2.127 2.769 1.00 23.52 H new ATOM 0 HG23 VAL A 45 12.825 -3.111 3.509 1.00 23.52 H new ATOM 641 N LEU A 46 11.963 -1.392 7.739 1.00 42.01 N ATOM 642 CA LEU A 46 11.519 -1.072 9.091 1.00 5.42 C ATOM 643 C LEU A 46 12.122 0.248 9.564 1.00 71.42 C ATOM 644 O LEU A 46 11.509 0.978 10.342 1.00 21.41 O ATOM 645 CB LEU A 46 11.904 -2.195 10.055 1.00 23.40 C ATOM 646 CG LEU A 46 13.338 -2.162 10.587 1.00 74.23 C ATOM 647 CD1 LEU A 46 13.411 -1.356 11.874 1.00 11.11 C ATOM 648 CD2 LEU A 46 13.857 -3.575 10.810 1.00 74.21 C ATOM 0 H LEU A 46 12.697 -2.099 7.693 1.00 42.01 H new ATOM 0 HA LEU A 46 10.434 -0.971 9.076 1.00 5.42 H new ATOM 0 HB2 LEU A 46 11.222 -2.167 10.905 1.00 23.40 H new ATOM 0 HB3 LEU A 46 11.747 -3.149 9.551 1.00 23.40 H new ATOM 0 HG LEU A 46 13.970 -1.678 9.843 1.00 74.23 H new ATOM 0 HD11 LEU A 46 14.438 -1.344 12.238 1.00 11.11 H new ATOM 0 HD12 LEU A 46 13.081 -0.335 11.683 1.00 11.11 H new ATOM 0 HD13 LEU A 46 12.766 -1.811 12.625 1.00 11.11 H new ATOM 0 HD21 LEU A 46 14.878 -3.532 11.188 1.00 74.21 H new ATOM 0 HD22 LEU A 46 13.223 -4.085 11.535 1.00 74.21 H new ATOM 0 HD23 LEU A 46 13.842 -4.121 9.867 1.00 74.21 H new ATOM 660 N ALA A 47 13.325 0.548 9.086 1.00 62.51 N ATOM 661 CA ALA A 47 14.009 1.781 9.456 1.00 35.30 C ATOM 662 C ALA A 47 13.407 2.980 8.732 1.00 13.31 C ATOM 663 O ALA A 47 13.491 4.112 9.210 1.00 70.25 O ATOM 664 CB ALA A 47 15.496 1.671 9.154 1.00 53.10 C ATOM 0 H ALA A 47 13.846 -0.046 8.441 1.00 62.51 H new ATOM 0 HA ALA A 47 13.878 1.933 10.527 1.00 35.30 H new ATOM 0 HB1 ALA A 47 15.994 2.599 9.435 1.00 53.10 H new ATOM 0 HB2 ALA A 47 15.922 0.844 9.722 1.00 53.10 H new ATOM 0 HB3 ALA A 47 15.639 1.491 8.088 1.00 53.10 H new ATOM 670 N SER A 48 12.800 2.725 7.577 1.00 1.52 N ATOM 671 CA SER A 48 12.188 3.786 6.785 1.00 60.30 C ATOM 672 C SER A 48 10.793 4.117 7.306 1.00 0.14 C ATOM 673 O SER A 48 10.399 5.283 7.363 1.00 61.15 O ATOM 674 CB SER A 48 12.110 3.372 5.314 1.00 1.11 C ATOM 675 OG SER A 48 11.777 4.476 4.491 1.00 51.32 O ATOM 0 H SER A 48 12.719 1.794 7.169 1.00 1.52 H new ATOM 0 HA SER A 48 12.810 4.677 6.873 1.00 60.30 H new ATOM 0 HB2 SER A 48 13.067 2.955 4.999 1.00 1.11 H new ATOM 0 HB3 SER A 48 11.364 2.586 5.193 1.00 1.11 H new ATOM 0 HG SER A 48 11.735 4.186 3.556 1.00 51.32 H new ATOM 681 N LEU A 49 10.050 3.084 7.687 1.00 72.11 N ATOM 682 CA LEU A 49 8.698 3.263 8.204 1.00 13.43 C ATOM 683 C LEU A 49 8.720 3.994 9.543 1.00 55.31 C ATOM 684 O LEU A 49 7.932 4.911 9.774 1.00 75.12 O ATOM 685 CB LEU A 49 8.007 1.908 8.362 1.00 74.13 C ATOM 686 CG LEU A 49 7.043 1.512 7.242 1.00 31.15 C ATOM 687 CD1 LEU A 49 5.847 2.450 7.211 1.00 13.51 C ATOM 688 CD2 LEU A 49 7.758 1.511 5.899 1.00 75.40 C ATOM 0 H LEU A 49 10.361 2.113 7.648 1.00 72.11 H new ATOM 0 HA LEU A 49 8.139 3.867 7.489 1.00 13.43 H new ATOM 0 HB2 LEU A 49 8.775 1.138 8.443 1.00 74.13 H new ATOM 0 HB3 LEU A 49 7.458 1.910 9.303 1.00 74.13 H new ATOM 0 HG LEU A 49 6.682 0.503 7.439 1.00 31.15 H new ATOM 0 HD11 LEU A 49 5.172 2.153 6.408 1.00 13.51 H new ATOM 0 HD12 LEU A 49 5.321 2.400 8.164 1.00 13.51 H new ATOM 0 HD13 LEU A 49 6.189 3.470 7.038 1.00 13.51 H new ATOM 0 HD21 LEU A 49 7.057 1.227 5.114 1.00 75.40 H new ATOM 0 HD22 LEU A 49 8.148 2.508 5.694 1.00 75.40 H new ATOM 0 HD23 LEU A 49 8.581 0.797 5.926 1.00 75.40 H new ATOM 700 N ALA A 50 9.629 3.583 10.421 1.00 53.41 N ATOM 701 CA ALA A 50 9.756 4.202 11.735 1.00 62.24 C ATOM 702 C ALA A 50 9.913 5.714 11.617 1.00 64.03 C ATOM 703 O ALA A 50 9.382 6.469 12.431 1.00 5.41 O ATOM 704 CB ALA A 50 10.936 3.604 12.487 1.00 34.33 C ATOM 0 H ALA A 50 10.288 2.824 10.246 1.00 53.41 H new ATOM 0 HA ALA A 50 8.842 4.001 12.294 1.00 62.24 H new ATOM 0 HB1 ALA A 50 11.020 4.075 13.466 1.00 34.33 H new ATOM 0 HB2 ALA A 50 10.783 2.532 12.612 1.00 34.33 H new ATOM 0 HB3 ALA A 50 11.852 3.776 11.922 1.00 34.33 H new ATOM 710 N LYS A 51 10.647 6.150 10.598 1.00 13.21 N ATOM 711 CA LYS A 51 10.874 7.573 10.372 1.00 21.43 C ATOM 712 C LYS A 51 9.552 8.317 10.215 1.00 30.21 C ATOM 713 O LYS A 51 9.469 9.518 10.472 1.00 1.01 O ATOM 714 CB LYS A 51 11.740 7.780 9.128 1.00 53.45 C ATOM 715 CG LYS A 51 12.321 9.179 9.018 1.00 42.34 C ATOM 716 CD LYS A 51 13.638 9.178 8.259 1.00 20.25 C ATOM 717 CE LYS A 51 14.815 8.923 9.188 1.00 5.20 C ATOM 718 NZ LYS A 51 16.068 9.549 8.681 1.00 54.45 N ATOM 0 H LYS A 51 11.095 5.538 9.916 1.00 13.21 H new ATOM 0 HA LYS A 51 11.395 7.975 11.241 1.00 21.43 H new ATOM 0 HB2 LYS A 51 12.555 7.057 9.139 1.00 53.45 H new ATOM 0 HB3 LYS A 51 11.142 7.573 8.241 1.00 53.45 H new ATOM 0 HG2 LYS A 51 11.609 9.831 8.512 1.00 42.34 H new ATOM 0 HG3 LYS A 51 12.475 9.589 10.016 1.00 42.34 H new ATOM 0 HD2 LYS A 51 13.612 8.412 7.484 1.00 20.25 H new ATOM 0 HD3 LYS A 51 13.770 10.136 7.756 1.00 20.25 H new ATOM 0 HE2 LYS A 51 14.588 9.317 10.179 1.00 5.20 H new ATOM 0 HE3 LYS A 51 14.965 7.849 9.298 1.00 5.20 H new ATOM 0 HZ1 LYS A 51 16.846 9.352 9.342 1.00 54.45 H new ATOM 0 HZ2 LYS A 51 16.299 9.155 7.747 1.00 54.45 H new ATOM 0 HZ3 LYS A 51 15.934 10.577 8.600 1.00 54.45 H new ATOM 732 N LYS A 52 8.519 7.596 9.793 1.00 60.43 N ATOM 733 CA LYS A 52 7.199 8.186 9.604 1.00 43.03 C ATOM 734 C LYS A 52 6.396 8.148 10.900 1.00 52.53 C ATOM 735 O LYS A 52 5.463 8.929 11.086 1.00 22.01 O ATOM 736 CB LYS A 52 6.441 7.447 8.499 1.00 34.32 C ATOM 737 CG LYS A 52 4.986 7.865 8.376 1.00 53.11 C ATOM 738 CD LYS A 52 4.295 7.148 7.228 1.00 52.20 C ATOM 739 CE LYS A 52 3.606 5.876 7.699 1.00 40.51 C ATOM 740 NZ LYS A 52 2.899 5.184 6.586 1.00 14.23 N ATOM 0 H LYS A 52 8.571 6.601 9.575 1.00 60.43 H new ATOM 0 HA LYS A 52 7.332 9.227 9.310 1.00 43.03 H new ATOM 0 HB2 LYS A 52 6.942 7.621 7.547 1.00 34.32 H new ATOM 0 HB3 LYS A 52 6.487 6.375 8.692 1.00 34.32 H new ATOM 0 HG2 LYS A 52 4.464 7.648 9.308 1.00 53.11 H new ATOM 0 HG3 LYS A 52 4.928 8.942 8.221 1.00 53.11 H new ATOM 0 HD2 LYS A 52 3.562 7.813 6.771 1.00 52.20 H new ATOM 0 HD3 LYS A 52 5.026 6.903 6.458 1.00 52.20 H new ATOM 0 HE2 LYS A 52 4.344 5.203 8.134 1.00 40.51 H new ATOM 0 HE3 LYS A 52 2.893 6.119 8.487 1.00 40.51 H new ATOM 0 HZ1 LYS A 52 2.442 4.322 6.947 1.00 14.23 H new ATOM 0 HZ2 LYS A 52 2.177 5.817 6.187 1.00 14.23 H new ATOM 0 HZ3 LYS A 52 3.583 4.929 5.846 1.00 14.23 H new ATOM 754 N GLY A 53 6.765 7.236 11.794 1.00 42.22 N ATOM 755 CA GLY A 53 6.069 7.115 13.061 1.00 0.54 C ATOM 756 C GLY A 53 5.053 5.991 13.060 1.00 73.21 C ATOM 757 O GLY A 53 4.209 5.905 13.953 1.00 61.45 O ATOM 0 H GLY A 53 7.534 6.579 11.663 1.00 42.22 H new ATOM 0 HA2 GLY A 53 6.795 6.943 13.856 1.00 0.54 H new ATOM 0 HA3 GLY A 53 5.566 8.055 13.287 1.00 0.54 H new ATOM 761 N LYS A 54 5.131 5.126 12.054 1.00 53.41 N ATOM 762 CA LYS A 54 4.211 4.001 11.938 1.00 13.13 C ATOM 763 C LYS A 54 4.885 2.701 12.365 1.00 40.05 C ATOM 764 O LYS A 54 4.269 1.635 12.344 1.00 21.51 O ATOM 765 CB LYS A 54 3.703 3.877 10.500 1.00 33.10 C ATOM 766 CG LYS A 54 2.385 3.131 10.383 1.00 53.22 C ATOM 767 CD LYS A 54 1.204 4.087 10.346 1.00 44.43 C ATOM 768 CE LYS A 54 0.646 4.338 11.738 1.00 1.02 C ATOM 769 NZ LYS A 54 -0.810 4.650 11.704 1.00 23.32 N ATOM 0 H LYS A 54 5.823 5.183 11.307 1.00 53.41 H new ATOM 0 HA LYS A 54 3.365 4.186 12.600 1.00 13.13 H new ATOM 0 HB2 LYS A 54 3.585 4.875 10.078 1.00 33.10 H new ATOM 0 HB3 LYS A 54 4.455 3.365 9.901 1.00 33.10 H new ATOM 0 HG2 LYS A 54 2.390 2.522 9.479 1.00 53.22 H new ATOM 0 HG3 LYS A 54 2.276 2.449 11.226 1.00 53.22 H new ATOM 0 HD2 LYS A 54 1.514 5.033 9.901 1.00 44.43 H new ATOM 0 HD3 LYS A 54 0.422 3.676 9.708 1.00 44.43 H new ATOM 0 HE2 LYS A 54 0.815 3.459 12.361 1.00 1.02 H new ATOM 0 HE3 LYS A 54 1.184 5.165 12.201 1.00 1.02 H new ATOM 0 HZ1 LYS A 54 -1.152 4.815 12.672 1.00 23.32 H new ATOM 0 HZ2 LYS A 54 -0.969 5.503 11.131 1.00 23.32 H new ATOM 0 HZ3 LYS A 54 -1.327 3.850 11.285 1.00 23.32 H new ATOM 783 N LEU A 55 6.152 2.797 12.751 1.00 22.55 N ATOM 784 CA LEU A 55 6.910 1.628 13.185 1.00 61.44 C ATOM 785 C LEU A 55 7.663 1.916 14.480 1.00 71.05 C ATOM 786 O LEU A 55 7.856 3.073 14.851 1.00 14.24 O ATOM 787 CB LEU A 55 7.894 1.200 12.094 1.00 54.11 C ATOM 788 CG LEU A 55 7.488 -0.019 11.264 1.00 12.34 C ATOM 789 CD1 LEU A 55 7.525 -1.279 12.114 1.00 23.33 C ATOM 790 CD2 LEU A 55 6.104 0.181 10.665 1.00 53.45 C ATOM 0 H LEU A 55 6.676 3.672 12.773 1.00 22.55 H new ATOM 0 HA LEU A 55 6.205 0.817 13.369 1.00 61.44 H new ATOM 0 HB2 LEU A 55 8.044 2.041 11.418 1.00 54.11 H new ATOM 0 HB3 LEU A 55 8.856 0.992 12.562 1.00 54.11 H new ATOM 0 HG LEU A 55 8.202 -0.134 10.449 1.00 12.34 H new ATOM 0 HD11 LEU A 55 7.233 -2.136 11.507 1.00 23.33 H new ATOM 0 HD12 LEU A 55 8.535 -1.431 12.495 1.00 23.33 H new ATOM 0 HD13 LEU A 55 6.834 -1.174 12.950 1.00 23.33 H new ATOM 0 HD21 LEU A 55 5.831 -0.696 10.078 1.00 53.45 H new ATOM 0 HD22 LEU A 55 5.378 0.322 11.466 1.00 53.45 H new ATOM 0 HD23 LEU A 55 6.110 1.061 10.022 1.00 53.45 H new ATOM 802 N GLN A 56 8.087 0.856 15.160 1.00 44.02 N ATOM 803 CA GLN A 56 8.821 0.996 16.412 1.00 13.23 C ATOM 804 C GLN A 56 9.843 -0.124 16.573 1.00 60.01 C ATOM 805 O GLN A 56 9.492 -1.256 16.906 1.00 24.22 O ATOM 806 CB GLN A 56 7.853 0.994 17.597 1.00 23.31 C ATOM 807 CG GLN A 56 7.182 2.336 17.837 1.00 54.10 C ATOM 808 CD GLN A 56 8.105 3.341 18.498 1.00 35.31 C ATOM 809 OE1 GLN A 56 8.664 4.216 17.837 1.00 52.21 O ATOM 810 NE2 GLN A 56 8.269 3.220 19.810 1.00 30.02 N ATOM 0 H GLN A 56 7.935 -0.109 14.865 1.00 44.02 H new ATOM 0 HA GLN A 56 9.353 1.947 16.388 1.00 13.23 H new ATOM 0 HB2 GLN A 56 7.086 0.239 17.427 1.00 23.31 H new ATOM 0 HB3 GLN A 56 8.394 0.702 18.497 1.00 23.31 H new ATOM 0 HG2 GLN A 56 6.834 2.739 16.886 1.00 54.10 H new ATOM 0 HG3 GLN A 56 6.302 2.191 18.463 1.00 54.10 H new ATOM 0 HE21 GLN A 56 7.786 2.479 20.318 1.00 30.02 H new ATOM 0 HE22 GLN A 56 8.878 3.868 20.310 1.00 30.02 H new ATOM 819 N LYS A 57 11.109 0.199 16.333 1.00 25.33 N ATOM 820 CA LYS A 57 12.184 -0.779 16.452 1.00 64.41 C ATOM 821 C LYS A 57 12.812 -0.732 17.841 1.00 21.23 C ATOM 822 O LYS A 57 13.235 0.326 18.305 1.00 52.30 O ATOM 823 CB LYS A 57 13.254 -0.523 15.388 1.00 24.22 C ATOM 824 CG LYS A 57 14.648 -0.953 15.812 1.00 63.02 C ATOM 825 CD LYS A 57 15.506 -1.322 14.613 1.00 4.04 C ATOM 826 CE LYS A 57 16.969 -1.474 15.001 1.00 44.31 C ATOM 827 NZ LYS A 57 17.817 -1.846 13.834 1.00 15.21 N ATOM 0 H LYS A 57 11.416 1.131 16.055 1.00 25.33 H new ATOM 0 HA LYS A 57 11.758 -1.770 16.299 1.00 64.41 H new ATOM 0 HB2 LYS A 57 12.981 -1.053 14.475 1.00 24.22 H new ATOM 0 HB3 LYS A 57 13.268 0.540 15.147 1.00 24.22 H new ATOM 0 HG2 LYS A 57 15.125 -0.146 16.368 1.00 63.02 H new ATOM 0 HG3 LYS A 57 14.577 -1.806 16.487 1.00 63.02 H new ATOM 0 HD2 LYS A 57 15.145 -2.254 14.179 1.00 4.04 H new ATOM 0 HD3 LYS A 57 15.410 -0.554 13.845 1.00 4.04 H new ATOM 0 HE2 LYS A 57 17.330 -0.539 15.429 1.00 44.31 H new ATOM 0 HE3 LYS A 57 17.062 -2.236 15.775 1.00 44.31 H new ATOM 0 HZ1 LYS A 57 18.807 -1.940 14.140 1.00 15.21 H new ATOM 0 HZ2 LYS A 57 17.489 -2.751 13.441 1.00 15.21 H new ATOM 0 HZ3 LYS A 57 17.749 -1.107 13.106 1.00 15.21 H new ATOM 841 N GLU A 58 12.870 -1.886 18.499 1.00 63.00 N ATOM 842 CA GLU A 58 13.448 -1.975 19.835 1.00 15.51 C ATOM 843 C GLU A 58 14.950 -1.711 19.797 1.00 21.32 C ATOM 844 O GLU A 58 15.748 -2.631 19.614 1.00 14.53 O ATOM 845 CB GLU A 58 13.175 -3.352 20.442 1.00 22.42 C ATOM 846 CG GLU A 58 13.178 -3.359 21.962 1.00 71.44 C ATOM 847 CD GLU A 58 12.172 -4.335 22.542 1.00 3.53 C ATOM 848 OE1 GLU A 58 10.970 -3.998 22.572 1.00 72.44 O ATOM 849 OE2 GLU A 58 12.587 -5.433 22.967 1.00 2.25 O ATOM 0 H GLU A 58 12.524 -2.771 18.129 1.00 63.00 H new ATOM 0 HA GLU A 58 12.979 -1.213 20.457 1.00 15.51 H new ATOM 0 HB2 GLU A 58 12.209 -3.711 20.087 1.00 22.42 H new ATOM 0 HB3 GLU A 58 13.927 -4.054 20.082 1.00 22.42 H new ATOM 0 HG2 GLU A 58 14.175 -3.616 22.319 1.00 71.44 H new ATOM 0 HG3 GLU A 58 12.958 -2.356 22.327 1.00 71.44 H new ATOM 856 N ALA A 59 15.328 -0.449 19.971 1.00 63.10 N ATOM 857 CA ALA A 59 16.734 -0.064 19.958 1.00 21.22 C ATOM 858 C ALA A 59 17.390 -0.336 21.308 1.00 61.33 C ATOM 859 O ALA A 59 17.447 0.540 22.169 1.00 11.22 O ATOM 860 CB ALA A 59 16.876 1.404 19.587 1.00 51.42 C ATOM 0 H ALA A 59 14.680 0.324 20.123 1.00 63.10 H new ATOM 0 HA ALA A 59 17.243 -0.668 19.207 1.00 21.22 H new ATOM 0 HB1 ALA A 59 17.931 1.677 19.581 1.00 51.42 H new ATOM 0 HB2 ALA A 59 16.452 1.572 18.597 1.00 51.42 H new ATOM 0 HB3 ALA A 59 16.346 2.017 20.317 1.00 51.42 H new ATOM 866 N GLY A 60 17.884 -1.558 21.485 1.00 1.01 N ATOM 867 CA GLY A 60 18.529 -1.923 22.733 1.00 73.51 C ATOM 868 C GLY A 60 19.172 -3.295 22.673 1.00 10.31 C ATOM 869 O GLY A 60 19.255 -3.905 21.606 1.00 1.45 O ATOM 0 H GLY A 60 17.849 -2.301 20.787 1.00 1.01 H new ATOM 0 HA2 GLY A 60 19.288 -1.180 22.977 1.00 73.51 H new ATOM 0 HA3 GLY A 60 17.794 -1.904 23.538 1.00 73.51 H new ATOM 873 N THR A 61 19.631 -3.782 23.822 1.00 72.12 N ATOM 874 CA THR A 61 20.273 -5.088 23.896 1.00 73.53 C ATOM 875 C THR A 61 19.502 -6.126 23.087 1.00 23.24 C ATOM 876 O THR A 61 20.016 -6.713 22.135 1.00 41.34 O ATOM 877 CB THR A 61 20.392 -5.574 25.353 1.00 72.34 C ATOM 878 OG1 THR A 61 21.608 -5.090 25.933 1.00 62.04 O ATOM 879 CG2 THR A 61 20.361 -7.094 25.421 1.00 43.34 C ATOM 0 H THR A 61 19.570 -3.291 24.714 1.00 72.12 H new ATOM 0 HA THR A 61 21.273 -4.973 23.477 1.00 73.53 H new ATOM 0 HB THR A 61 19.542 -5.184 25.913 1.00 72.34 H new ATOM 0 HG1 THR A 61 21.675 -5.402 26.860 1.00 62.04 H new ATOM 0 HG21 THR A 61 20.447 -7.414 26.460 1.00 43.34 H new ATOM 0 HG22 THR A 61 19.421 -7.458 25.006 1.00 43.34 H new ATOM 0 HG23 THR A 61 21.193 -7.501 24.847 1.00 43.34 H new ATOM 887 N PRO A 62 18.239 -6.360 23.474 1.00 42.33 N ATOM 888 CA PRO A 62 17.370 -7.327 22.797 1.00 64.03 C ATOM 889 C PRO A 62 16.962 -6.863 21.403 1.00 71.03 C ATOM 890 O PRO A 62 16.203 -5.908 21.238 1.00 52.22 O ATOM 891 CB PRO A 62 16.147 -7.407 23.713 1.00 21.43 C ATOM 892 CG PRO A 62 16.124 -6.101 24.429 1.00 34.11 C ATOM 893 CD PRO A 62 17.562 -5.697 24.601 1.00 72.12 C ATOM 0 HA PRO A 62 17.868 -8.284 22.643 1.00 64.03 H new ATOM 0 HB2 PRO A 62 15.233 -7.560 23.140 1.00 21.43 H new ATOM 0 HB3 PRO A 62 16.229 -8.240 24.411 1.00 21.43 H new ATOM 0 HG2 PRO A 62 15.574 -5.353 23.858 1.00 34.11 H new ATOM 0 HG3 PRO A 62 15.627 -6.194 25.394 1.00 34.11 H new ATOM 0 HD2 PRO A 62 17.683 -4.614 24.562 1.00 72.12 H new ATOM 0 HD3 PRO A 62 17.960 -6.028 25.560 1.00 72.12 H new ATOM 901 N PRO A 63 17.476 -7.554 20.374 1.00 14.31 N ATOM 902 CA PRO A 63 17.177 -7.231 18.976 1.00 52.42 C ATOM 903 C PRO A 63 15.735 -7.555 18.601 1.00 32.41 C ATOM 904 O PRO A 63 15.410 -8.697 18.271 1.00 44.11 O ATOM 905 CB PRO A 63 18.146 -8.119 18.192 1.00 41.24 C ATOM 906 CG PRO A 63 18.432 -9.263 19.102 1.00 42.03 C ATOM 907 CD PRO A 63 18.387 -8.704 20.497 1.00 41.32 C ATOM 0 HA PRO A 63 17.291 -6.167 18.770 1.00 52.42 H new ATOM 0 HB2 PRO A 63 17.703 -8.459 17.256 1.00 41.24 H new ATOM 0 HB3 PRO A 63 19.058 -7.580 17.935 1.00 41.24 H new ATOM 0 HG2 PRO A 63 17.695 -10.056 18.975 1.00 42.03 H new ATOM 0 HG3 PRO A 63 19.408 -9.698 18.887 1.00 42.03 H new ATOM 0 HD2 PRO A 63 18.014 -9.437 21.212 1.00 41.32 H new ATOM 0 HD3 PRO A 63 19.376 -8.399 20.840 1.00 41.32 H new ATOM 915 N LEU A 64 14.873 -6.546 18.654 1.00 41.23 N ATOM 916 CA LEU A 64 13.464 -6.724 18.319 1.00 4.00 C ATOM 917 C LEU A 64 12.901 -5.473 17.653 1.00 54.00 C ATOM 918 O LEU A 64 13.472 -4.388 17.763 1.00 20.21 O ATOM 919 CB LEU A 64 12.659 -7.053 19.577 1.00 73.11 C ATOM 920 CG LEU A 64 11.187 -7.404 19.358 1.00 34.14 C ATOM 921 CD1 LEU A 64 11.055 -8.583 18.406 1.00 15.43 C ATOM 922 CD2 LEU A 64 10.508 -7.710 20.686 1.00 65.01 C ATOM 0 H LEU A 64 15.125 -5.596 18.926 1.00 41.23 H new ATOM 0 HA LEU A 64 13.384 -7.554 17.617 1.00 4.00 H new ATOM 0 HB2 LEU A 64 13.140 -7.890 20.084 1.00 73.11 H new ATOM 0 HB3 LEU A 64 12.712 -6.199 20.252 1.00 73.11 H new ATOM 0 HG LEU A 64 10.691 -6.543 18.909 1.00 34.14 H new ATOM 0 HD11 LEU A 64 10.000 -8.818 18.262 1.00 15.43 H new ATOM 0 HD12 LEU A 64 11.504 -8.328 17.446 1.00 15.43 H new ATOM 0 HD13 LEU A 64 11.566 -9.449 18.826 1.00 15.43 H new ATOM 0 HD21 LEU A 64 9.461 -7.958 20.511 1.00 65.01 H new ATOM 0 HD22 LEU A 64 11.006 -8.554 21.163 1.00 65.01 H new ATOM 0 HD23 LEU A 64 10.570 -6.837 21.336 1.00 65.01 H new ATOM 934 N TRP A 65 11.776 -5.632 16.964 1.00 1.35 N ATOM 935 CA TRP A 65 11.134 -4.514 16.282 1.00 15.04 C ATOM 936 C TRP A 65 9.636 -4.758 16.130 1.00 42.42 C ATOM 937 O TRP A 65 9.215 -5.774 15.577 1.00 43.13 O ATOM 938 CB TRP A 65 11.770 -4.294 14.909 1.00 74.21 C ATOM 939 CG TRP A 65 12.702 -5.395 14.503 1.00 21.31 C ATOM 940 CD1 TRP A 65 12.374 -6.547 13.847 1.00 73.20 C ATOM 941 CD2 TRP A 65 14.115 -5.448 14.729 1.00 71.43 C ATOM 942 NE1 TRP A 65 13.498 -7.313 13.651 1.00 35.31 N ATOM 943 CE2 TRP A 65 14.579 -6.661 14.182 1.00 33.01 C ATOM 944 CE3 TRP A 65 15.034 -4.589 15.337 1.00 34.12 C ATOM 945 CZ2 TRP A 65 15.920 -7.033 14.228 1.00 35.32 C ATOM 946 CZ3 TRP A 65 16.364 -4.960 15.382 1.00 31.25 C ATOM 947 CH2 TRP A 65 16.797 -6.173 14.830 1.00 0.01 C ATOM 0 H TRP A 65 11.290 -6.523 16.863 1.00 1.35 H new ATOM 0 HA TRP A 65 11.278 -3.619 16.888 1.00 15.04 H new ATOM 0 HB2 TRP A 65 10.982 -4.201 14.162 1.00 74.21 H new ATOM 0 HB3 TRP A 65 12.315 -3.350 14.916 1.00 74.21 H new ATOM 0 HD1 TRP A 65 11.378 -6.816 13.529 1.00 73.20 H new ATOM 0 HE1 TRP A 65 13.523 -8.220 13.185 1.00 35.31 H new ATOM 0 HE3 TRP A 65 14.710 -3.651 15.764 1.00 34.12 H new ATOM 0 HZ2 TRP A 65 16.256 -7.968 13.803 1.00 35.32 H new ATOM 0 HZ3 TRP A 65 17.082 -4.304 15.851 1.00 31.25 H new ATOM 0 HH2 TRP A 65 17.844 -6.434 14.881 1.00 0.01 H new ATOM 958 N LYS A 66 8.835 -3.819 16.623 1.00 22.32 N ATOM 959 CA LYS A 66 7.384 -3.931 16.541 1.00 53.24 C ATOM 960 C LYS A 66 6.804 -2.839 15.647 1.00 62.14 C ATOM 961 O LYS A 66 7.506 -1.906 15.256 1.00 4.15 O ATOM 962 CB LYS A 66 6.765 -3.843 17.937 1.00 35.13 C ATOM 963 CG LYS A 66 6.687 -2.427 18.481 1.00 41.25 C ATOM 964 CD LYS A 66 6.795 -2.404 19.996 1.00 21.10 C ATOM 965 CE LYS A 66 5.425 -2.326 20.651 1.00 32.23 C ATOM 966 NZ LYS A 66 5.519 -1.971 22.094 1.00 24.35 N ATOM 0 H LYS A 66 9.167 -2.972 17.084 1.00 22.32 H new ATOM 0 HA LYS A 66 7.144 -4.900 16.104 1.00 53.24 H new ATOM 0 HB2 LYS A 66 5.761 -4.267 17.907 1.00 35.13 H new ATOM 0 HB3 LYS A 66 7.350 -4.455 18.624 1.00 35.13 H new ATOM 0 HG2 LYS A 66 7.487 -1.826 18.049 1.00 41.25 H new ATOM 0 HG3 LYS A 66 5.745 -1.971 18.176 1.00 41.25 H new ATOM 0 HD2 LYS A 66 7.313 -3.300 20.339 1.00 21.10 H new ATOM 0 HD3 LYS A 66 7.397 -1.550 20.306 1.00 21.10 H new ATOM 0 HE2 LYS A 66 4.817 -1.584 20.133 1.00 32.23 H new ATOM 0 HE3 LYS A 66 4.917 -3.285 20.545 1.00 32.23 H new ATOM 0 HZ1 LYS A 66 4.564 -1.928 22.504 1.00 24.35 H new ATOM 0 HZ2 LYS A 66 6.078 -2.692 22.593 1.00 24.35 H new ATOM 0 HZ3 LYS A 66 5.981 -1.045 22.194 1.00 24.35 H new ATOM 980 N ILE A 67 5.520 -2.962 15.328 1.00 42.35 N ATOM 981 CA ILE A 67 4.847 -1.984 14.482 1.00 10.31 C ATOM 982 C ILE A 67 4.292 -0.830 15.311 1.00 74.42 C ATOM 983 O ILE A 67 4.289 -0.881 16.540 1.00 1.03 O ATOM 984 CB ILE A 67 3.698 -2.627 13.683 1.00 41.52 C ATOM 985 CG1 ILE A 67 2.417 -2.650 14.519 1.00 71.12 C ATOM 986 CG2 ILE A 67 4.079 -4.034 13.247 1.00 54.41 C ATOM 987 CD1 ILE A 67 2.562 -3.396 15.826 1.00 22.54 C ATOM 0 H ILE A 67 4.925 -3.729 15.642 1.00 42.35 H new ATOM 0 HA ILE A 67 5.593 -1.602 13.785 1.00 10.31 H new ATOM 0 HB ILE A 67 3.516 -2.028 12.791 1.00 41.52 H new ATOM 0 HG12 ILE A 67 2.110 -1.625 14.727 1.00 71.12 H new ATOM 0 HG13 ILE A 67 1.620 -3.109 13.935 1.00 71.12 H new ATOM 0 HG21 ILE A 67 3.257 -4.475 12.683 1.00 54.41 H new ATOM 0 HG22 ILE A 67 4.968 -3.992 12.618 1.00 54.41 H new ATOM 0 HG23 ILE A 67 4.285 -4.644 14.126 1.00 54.41 H new ATOM 0 HD11 ILE A 67 1.615 -3.371 16.366 1.00 22.54 H new ATOM 0 HD12 ILE A 67 2.839 -4.431 15.625 1.00 22.54 H new ATOM 0 HD13 ILE A 67 3.337 -2.924 16.430 1.00 22.54 H new ATOM 999 N ALA A 68 3.820 0.208 14.628 1.00 20.03 N ATOM 1000 CA ALA A 68 3.258 1.373 15.301 1.00 21.40 C ATOM 1001 C ALA A 68 2.047 1.911 14.547 1.00 32.31 C ATOM 1002 O ALA A 68 1.586 3.023 14.806 1.00 1.25 O ATOM 1003 CB ALA A 68 4.315 2.457 15.449 1.00 13.41 C ATOM 0 H ALA A 68 3.816 0.266 13.610 1.00 20.03 H new ATOM 0 HA ALA A 68 2.928 1.065 16.293 1.00 21.40 H new ATOM 0 HB1 ALA A 68 3.882 3.321 15.953 1.00 13.41 H new ATOM 0 HB2 ALA A 68 5.149 2.074 16.037 1.00 13.41 H new ATOM 0 HB3 ALA A 68 4.672 2.754 14.463 1.00 13.41 H new TER 1009 ALA A 68