USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 481 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 GLN :FLIP amide:sc= 0 F(o=-0.49!,f=1.2) USER MOD Set 1.2: A 70 SER OG : rot 88:sc= 1.23 USER MOD Set 2.1: A 68 GLN :FLIP amide:sc= 0.321 F(o=-0.76!,f=1.2) USER MOD Set 2.2: A 69 GLN :FLIP amide:sc= 0.903 F(o=-0.57,f=1.2) USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00664 USER MOD Single : A 34 LYS NZ :NH3+ -178:sc= 2.87 (180deg=2.8) USER MOD Single : A 38 ASN : amide:sc= -0.581 K(o=-0.58,f=-1.4!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= -0.466 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -159:sc= -0.12 (180deg=-0.552) USER MOD Single : A 55 LYS NZ :NH3+ -170:sc=-0.00561 (180deg=-0.109) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 82:sc= 1.15 USER MOD Single : A 65 MET CE :methyl 167:sc= -0.0567 (180deg=-0.353) USER MOD Single : A 72 THR OG1 : rot 7:sc= 0.922 USER MOD Single : B 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 107 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 112 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N PRO A 24 -9.354 -6.394 -4.158 1.00 0.00 N ATOM 66 CA PRO A 24 -8.465 -7.038 -5.128 1.00 0.00 C ATOM 67 C PRO A 24 -8.578 -6.414 -6.518 1.00 0.00 C ATOM 68 O PRO A 24 -9.421 -6.818 -7.326 1.00 0.00 O ATOM 69 CB PRO A 24 -8.942 -8.500 -5.150 1.00 0.00 C ATOM 70 CG PRO A 24 -9.851 -8.641 -3.976 1.00 0.00 C ATOM 71 CD PRO A 24 -10.446 -7.286 -3.755 1.00 0.00 C ATOM 0 HA PRO A 24 -7.416 -6.929 -4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.463 -8.729 -6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.100 -9.189 -5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.627 -9.382 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.303 -8.976 -3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.341 -7.132 -4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.733 -7.133 -2.715 1.00 0.00 H new ATOM 79 N ARG A 25 -7.733 -5.421 -6.785 1.00 0.00 N ATOM 80 CA ARG A 25 -7.744 -4.702 -8.059 1.00 0.00 C ATOM 81 C ARG A 25 -6.319 -4.349 -8.486 1.00 0.00 C ATOM 82 O ARG A 25 -5.592 -3.676 -7.754 1.00 0.00 O ATOM 83 CB ARG A 25 -8.564 -3.410 -7.938 1.00 0.00 C ATOM 84 CG ARG A 25 -10.038 -3.631 -7.648 1.00 0.00 C ATOM 85 CD ARG A 25 -10.739 -4.333 -8.797 1.00 0.00 C ATOM 86 NE ARG A 25 -12.161 -4.532 -8.529 1.00 0.00 N ATOM 87 CZ ARG A 25 -12.932 -5.387 -9.193 1.00 0.00 C ATOM 88 NH1 ARG A 25 -12.427 -6.117 -10.178 1.00 0.00 N ATOM 89 NH2 ARG A 25 -14.213 -5.506 -8.870 1.00 0.00 N ATOM 0 H ARG A 25 -7.024 -5.092 -6.129 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.197 -5.351 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.138 -2.796 -7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.469 -2.845 -8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.145 -4.224 -6.740 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.519 -2.671 -7.460 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.620 -3.746 -9.708 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.265 -5.298 -8.976 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.589 -3.980 -7.786 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.443 -6.024 -10.429 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.023 -6.772 -10.685 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.603 -4.942 -8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.808 -6.161 -9.377 1.00 0.00 H new ATOM 103 N GLU A 26 -5.937 -4.783 -9.689 1.00 0.00 N ATOM 104 CA GLU A 26 -4.593 -4.525 -10.213 1.00 0.00 C ATOM 105 C GLU A 26 -4.355 -3.032 -10.492 1.00 0.00 C ATOM 106 O GLU A 26 -3.261 -2.535 -10.232 1.00 0.00 O ATOM 107 CB GLU A 26 -4.303 -5.325 -11.492 1.00 0.00 C ATOM 108 CG GLU A 26 -5.121 -6.594 -11.649 1.00 0.00 C ATOM 109 CD GLU A 26 -6.446 -6.331 -12.329 1.00 0.00 C ATOM 110 OE1 GLU A 26 -6.511 -6.442 -13.574 1.00 0.00 O ATOM 111 OE2 GLU A 26 -7.416 -5.982 -11.631 1.00 0.00 O ATOM 0 H GLU A 26 -6.538 -5.314 -10.319 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.909 -4.852 -9.430 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.485 -4.683 -12.354 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.245 -5.587 -11.508 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.554 -7.322 -12.229 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.298 -7.036 -10.668 1.00 0.00 H new ATOM 118 N PRO A 27 -5.344 -2.286 -11.053 1.00 0.00 N ATOM 119 CA PRO A 27 -5.210 -0.841 -11.258 1.00 0.00 C ATOM 120 C PRO A 27 -4.823 -0.105 -9.978 1.00 0.00 C ATOM 121 O PRO A 27 -4.063 0.861 -10.017 1.00 0.00 O ATOM 122 CB PRO A 27 -6.604 -0.392 -11.726 1.00 0.00 C ATOM 123 CG PRO A 27 -7.500 -1.556 -11.496 1.00 0.00 C ATOM 124 CD PRO A 27 -6.629 -2.771 -11.579 1.00 0.00 C ATOM 0 HA PRO A 27 -4.419 -0.616 -11.974 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -6.943 0.480 -11.166 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.591 -0.110 -12.779 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.984 -1.489 -10.522 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.292 -1.592 -12.244 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.025 -3.594 -10.984 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -6.536 -3.133 -12.603 1.00 0.00 H new ATOM 132 N LEU A 28 -5.337 -0.573 -8.844 1.00 0.00 N ATOM 133 CA LEU A 28 -5.043 0.051 -7.562 1.00 0.00 C ATOM 134 C LEU A 28 -3.635 -0.330 -7.105 1.00 0.00 C ATOM 135 O LEU A 28 -2.966 0.437 -6.412 1.00 0.00 O ATOM 136 CB LEU A 28 -6.100 -0.346 -6.521 1.00 0.00 C ATOM 137 CG LEU A 28 -6.229 0.595 -5.319 1.00 0.00 C ATOM 138 CD1 LEU A 28 -7.650 0.569 -4.779 1.00 0.00 C ATOM 139 CD2 LEU A 28 -5.251 0.216 -4.219 1.00 0.00 C ATOM 0 H LEU A 28 -5.958 -1.381 -8.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.079 1.135 -7.673 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.068 -0.407 -7.018 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.866 -1.345 -6.154 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.992 1.604 -5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.727 1.242 -3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.341 0.890 -5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.902 -0.444 -4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.365 0.901 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.453 -0.802 -3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.232 0.277 -4.601 1.00 0.00 H new ATOM 151 N ILE A 29 -3.178 -1.509 -7.521 1.00 0.00 N ATOM 152 CA ILE A 29 -1.794 -1.912 -7.294 1.00 0.00 C ATOM 153 C ILE A 29 -0.861 -0.915 -7.973 1.00 0.00 C ATOM 154 O ILE A 29 0.151 -0.508 -7.406 1.00 0.00 O ATOM 155 CB ILE A 29 -1.502 -3.332 -7.838 1.00 0.00 C ATOM 156 CG1 ILE A 29 -2.421 -4.363 -7.178 1.00 0.00 C ATOM 157 CG2 ILE A 29 -0.040 -3.702 -7.607 1.00 0.00 C ATOM 158 CD1 ILE A 29 -2.246 -5.770 -7.714 1.00 0.00 C ATOM 0 H ILE A 29 -3.744 -2.199 -8.015 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.627 -1.927 -6.217 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.696 -3.333 -8.911 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.234 -4.367 -6.104 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.457 -4.056 -7.320 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.148 -4.703 -7.995 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.602 -2.987 -8.121 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.176 -3.681 -6.539 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.930 -6.444 -7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.462 -5.782 -8.782 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.220 -6.098 -7.547 1.00 0.00 H new ATOM 170 N ALA A 30 -1.228 -0.508 -9.184 1.00 0.00 N ATOM 171 CA ALA A 30 -0.468 0.496 -9.917 1.00 0.00 C ATOM 172 C ALA A 30 -0.472 1.823 -9.167 1.00 0.00 C ATOM 173 O ALA A 30 0.548 2.510 -9.097 1.00 0.00 O ATOM 174 CB ALA A 30 -1.034 0.666 -11.318 1.00 0.00 C ATOM 0 H ALA A 30 -2.048 -0.859 -9.678 1.00 0.00 H new ATOM 0 HA ALA A 30 0.565 0.158 -10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.457 1.419 -11.855 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.977 -0.283 -11.851 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.075 0.984 -11.254 1.00 0.00 H new ATOM 180 N THR A 31 -1.623 2.166 -8.594 1.00 0.00 N ATOM 181 CA THR A 31 -1.750 3.353 -7.761 1.00 0.00 C ATOM 182 C THR A 31 -0.785 3.273 -6.577 1.00 0.00 C ATOM 183 O THR A 31 -0.141 4.256 -6.209 1.00 0.00 O ATOM 184 CB THR A 31 -3.192 3.502 -7.235 1.00 0.00 C ATOM 185 OG1 THR A 31 -4.122 3.403 -8.319 1.00 0.00 O ATOM 186 CG2 THR A 31 -3.379 4.834 -6.529 1.00 0.00 C ATOM 0 H THR A 31 -2.486 1.632 -8.694 1.00 0.00 H new ATOM 0 HA THR A 31 -1.506 4.222 -8.373 1.00 0.00 H new ATOM 0 HB THR A 31 -3.375 2.700 -6.520 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.035 3.497 -7.976 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.404 4.914 -6.168 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.691 4.899 -5.686 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.176 5.647 -7.226 1.00 0.00 H new ATOM 194 N ALA A 32 -0.681 2.086 -5.997 1.00 0.00 N ATOM 195 CA ALA A 32 0.220 1.856 -4.882 1.00 0.00 C ATOM 196 C ALA A 32 1.676 1.965 -5.322 1.00 0.00 C ATOM 197 O ALA A 32 2.476 2.607 -4.662 1.00 0.00 O ATOM 198 CB ALA A 32 -0.045 0.495 -4.254 1.00 0.00 C ATOM 0 H ALA A 32 -1.213 1.265 -6.284 1.00 0.00 H new ATOM 0 HA ALA A 32 0.034 2.627 -4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.639 0.340 -3.420 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.073 0.455 -3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.108 -0.286 -4.999 1.00 0.00 H new ATOM 204 N VAL A 33 2.004 1.352 -6.450 1.00 0.00 N ATOM 205 CA VAL A 33 3.377 1.339 -6.953 1.00 0.00 C ATOM 206 C VAL A 33 3.883 2.754 -7.265 1.00 0.00 C ATOM 207 O VAL A 33 5.003 3.113 -6.891 1.00 0.00 O ATOM 208 CB VAL A 33 3.501 0.450 -8.213 1.00 0.00 C ATOM 209 CG1 VAL A 33 4.883 0.568 -8.837 1.00 0.00 C ATOM 210 CG2 VAL A 33 3.206 -1.000 -7.866 1.00 0.00 C ATOM 0 H VAL A 33 1.337 0.854 -7.039 1.00 0.00 H new ATOM 0 HA VAL A 33 3.999 0.921 -6.161 1.00 0.00 H new ATOM 0 HB VAL A 33 2.769 0.798 -8.942 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.939 -0.068 -9.720 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.066 1.604 -9.124 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.636 0.253 -8.115 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.297 -1.614 -8.762 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.916 -1.346 -7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.193 -1.081 -7.472 1.00 0.00 H new ATOM 220 N LYS A 34 3.058 3.560 -7.936 1.00 0.00 N ATOM 221 CA LYS A 34 3.445 4.932 -8.275 1.00 0.00 C ATOM 222 C LYS A 34 3.577 5.770 -7.010 1.00 0.00 C ATOM 223 O LYS A 34 4.344 6.730 -6.961 1.00 0.00 O ATOM 224 CB LYS A 34 2.443 5.573 -9.249 1.00 0.00 C ATOM 225 CG LYS A 34 1.016 5.678 -8.724 1.00 0.00 C ATOM 226 CD LYS A 34 0.774 6.967 -7.943 1.00 0.00 C ATOM 227 CE LYS A 34 -0.665 7.059 -7.483 1.00 0.00 C ATOM 228 NZ LYS A 34 -1.068 8.452 -7.194 1.00 0.00 N ATOM 0 H LYS A 34 2.127 3.291 -8.253 1.00 0.00 H new ATOM 0 HA LYS A 34 4.413 4.896 -8.775 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.795 6.572 -9.504 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.434 4.993 -10.172 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.320 5.628 -9.561 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.805 4.823 -8.082 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.439 7.004 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.016 7.826 -8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.318 6.645 -8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.799 6.450 -6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.049 8.465 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.441 8.851 -6.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.998 9.021 -8.062 1.00 0.00 H new ATOM 242 N PHE A 35 2.806 5.400 -6.001 1.00 0.00 N ATOM 243 CA PHE A 35 2.913 6.004 -4.690 1.00 0.00 C ATOM 244 C PHE A 35 4.266 5.646 -4.088 1.00 0.00 C ATOM 245 O PHE A 35 5.084 6.514 -3.789 1.00 0.00 O ATOM 246 CB PHE A 35 1.780 5.494 -3.808 1.00 0.00 C ATOM 247 CG PHE A 35 1.735 6.132 -2.462 1.00 0.00 C ATOM 248 CD1 PHE A 35 1.208 7.398 -2.306 1.00 0.00 C ATOM 249 CD2 PHE A 35 2.226 5.472 -1.353 1.00 0.00 C ATOM 250 CE1 PHE A 35 1.174 7.996 -1.069 1.00 0.00 C ATOM 251 CE2 PHE A 35 2.197 6.058 -0.123 1.00 0.00 C ATOM 252 CZ PHE A 35 1.629 7.299 0.040 1.00 0.00 C ATOM 0 H PHE A 35 2.092 4.675 -6.070 1.00 0.00 H new ATOM 0 HA PHE A 35 2.835 7.089 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.831 5.668 -4.315 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.884 4.416 -3.686 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.818 7.924 -3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.638 4.480 -1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.796 9.002 -0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.622 5.545 0.727 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.538 7.729 1.027 1.00 0.00 H new ATOM 262 N LEU A 36 4.493 4.341 -3.977 1.00 0.00 N ATOM 263 CA LEU A 36 5.710 3.766 -3.410 1.00 0.00 C ATOM 264 C LEU A 36 6.968 4.361 -4.029 1.00 0.00 C ATOM 265 O LEU A 36 7.814 4.919 -3.325 1.00 0.00 O ATOM 266 CB LEU A 36 5.705 2.246 -3.628 1.00 0.00 C ATOM 267 CG LEU A 36 4.966 1.395 -2.580 1.00 0.00 C ATOM 268 CD1 LEU A 36 3.755 2.113 -2.003 1.00 0.00 C ATOM 269 CD2 LEU A 36 4.536 0.078 -3.205 1.00 0.00 C ATOM 0 H LEU A 36 3.822 3.638 -4.285 1.00 0.00 H new ATOM 0 HA LEU A 36 5.722 4.000 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.261 2.045 -4.603 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.740 1.906 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 36 5.657 1.212 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.268 1.472 -1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.075 3.037 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.054 2.345 -2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.013 -0.524 -2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.871 0.274 -4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.415 -0.462 -3.556 1.00 0.00 H new ATOM 281 N GLN A 37 7.080 4.263 -5.344 1.00 0.00 N ATOM 282 CA GLN A 37 8.294 4.666 -6.035 1.00 0.00 C ATOM 283 C GLN A 37 8.332 6.160 -6.318 1.00 0.00 C ATOM 284 O GLN A 37 8.864 6.600 -7.335 1.00 0.00 O ATOM 285 CB GLN A 37 8.474 3.866 -7.319 1.00 0.00 C ATOM 286 CG GLN A 37 8.956 2.450 -7.060 1.00 0.00 C ATOM 287 CD GLN A 37 9.118 1.637 -8.329 1.00 0.00 C ATOM 288 OE1 GLN A 37 8.083 0.907 -8.699 1.00 0.00 O flip ATOM 289 NE2 GLN A 37 10.175 1.653 -8.959 1.00 0.00 N flip ATOM 0 H GLN A 37 6.344 3.908 -5.955 1.00 0.00 H new ATOM 0 HA GLN A 37 9.128 4.449 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.527 3.831 -7.857 1.00 0.00 H new ATOM 0 HB3 GLN A 37 9.188 4.377 -7.964 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.911 2.488 -6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.249 1.947 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.951 2.232 -8.638 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.275 1.087 -9.802 1.00 0.00 H new ATOM 298 N ASN A 38 7.772 6.942 -5.407 1.00 0.00 N ATOM 299 CA ASN A 38 7.986 8.378 -5.419 1.00 0.00 C ATOM 300 C ASN A 38 9.169 8.695 -4.509 1.00 0.00 C ATOM 301 O ASN A 38 9.273 9.787 -3.943 1.00 0.00 O ATOM 302 CB ASN A 38 6.737 9.135 -4.960 1.00 0.00 C ATOM 303 CG ASN A 38 6.816 10.619 -5.277 1.00 0.00 C ATOM 304 OD1 ASN A 38 7.411 11.020 -6.276 1.00 0.00 O ATOM 305 ND2 ASN A 38 6.220 11.442 -4.430 1.00 0.00 N ATOM 0 H ASN A 38 7.170 6.607 -4.655 1.00 0.00 H new ATOM 0 HA ASN A 38 8.198 8.701 -6.438 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.858 8.708 -5.443 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.607 9.001 -3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.244 12.448 -4.594 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.736 11.070 -3.612 1.00 0.00 H new ATOM 312 N SER A 39 10.043 7.694 -4.357 1.00 0.00 N ATOM 313 CA SER A 39 11.266 7.792 -3.565 1.00 0.00 C ATOM 314 C SER A 39 10.970 7.791 -2.063 1.00 0.00 C ATOM 315 O SER A 39 11.333 6.850 -1.349 1.00 0.00 O ATOM 316 CB SER A 39 12.065 9.041 -3.956 1.00 0.00 C ATOM 317 OG SER A 39 13.305 9.098 -3.276 1.00 0.00 O ATOM 0 H SER A 39 9.915 6.779 -4.790 1.00 0.00 H new ATOM 0 HA SER A 39 11.868 6.910 -3.782 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.239 9.041 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.482 9.933 -3.727 1.00 0.00 H new ATOM 0 HG SER A 39 13.791 9.904 -3.548 1.00 0.00 H new ATOM 323 N ARG A 40 10.273 8.822 -1.607 1.00 0.00 N ATOM 324 CA ARG A 40 10.057 9.053 -0.184 1.00 0.00 C ATOM 325 C ARG A 40 9.206 7.956 0.451 1.00 0.00 C ATOM 326 O ARG A 40 9.281 7.734 1.659 1.00 0.00 O ATOM 327 CB ARG A 40 9.405 10.422 0.021 1.00 0.00 C ATOM 328 CG ARG A 40 10.183 11.555 -0.630 1.00 0.00 C ATOM 329 CD ARG A 40 9.462 12.885 -0.507 1.00 0.00 C ATOM 330 NE ARG A 40 10.046 13.886 -1.392 1.00 0.00 N ATOM 331 CZ ARG A 40 9.373 14.902 -1.923 1.00 0.00 C ATOM 332 NH1 ARG A 40 8.126 15.152 -1.544 1.00 0.00 N ATOM 333 NH2 ARG A 40 9.965 15.693 -2.807 1.00 0.00 N ATOM 0 H ARG A 40 9.842 9.521 -2.211 1.00 0.00 H new ATOM 0 HA ARG A 40 11.028 9.032 0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.394 10.402 -0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.314 10.618 1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.167 11.632 -0.167 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.344 11.326 -1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.407 12.753 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.512 13.234 0.524 1.00 0.00 H new ATOM 0 HE ARG A 40 11.037 13.801 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.679 14.563 -0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.615 15.933 -1.955 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.933 15.521 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.452 16.474 -3.217 1.00 0.00 H new ATOM 347 N VAL A 41 8.413 7.258 -0.357 1.00 0.00 N ATOM 348 CA VAL A 41 7.553 6.200 0.167 1.00 0.00 C ATOM 349 C VAL A 41 8.333 4.909 0.379 1.00 0.00 C ATOM 350 O VAL A 41 8.109 4.199 1.356 1.00 0.00 O ATOM 351 CB VAL A 41 6.339 5.925 -0.738 1.00 0.00 C ATOM 352 CG1 VAL A 41 5.452 4.858 -0.117 1.00 0.00 C ATOM 353 CG2 VAL A 41 5.552 7.203 -0.958 1.00 0.00 C ATOM 0 H VAL A 41 8.347 7.402 -1.365 1.00 0.00 H new ATOM 0 HA VAL A 41 7.182 6.559 1.127 1.00 0.00 H new ATOM 0 HB VAL A 41 6.694 5.563 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.597 4.672 -0.767 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.022 3.937 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.101 5.199 0.857 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.695 6.997 -1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.203 7.585 0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.191 7.947 -1.434 1.00 0.00 H new ATOM 363 N ARG A 42 9.263 4.602 -0.517 1.00 0.00 N ATOM 364 CA ARG A 42 10.089 3.413 -0.340 1.00 0.00 C ATOM 365 C ARG A 42 10.982 3.585 0.886 1.00 0.00 C ATOM 366 O ARG A 42 11.436 2.609 1.481 1.00 0.00 O ATOM 367 CB ARG A 42 10.944 3.122 -1.577 1.00 0.00 C ATOM 368 CG ARG A 42 10.138 2.932 -2.850 1.00 0.00 C ATOM 369 CD ARG A 42 10.926 2.159 -3.899 1.00 0.00 C ATOM 370 NE ARG A 42 12.286 2.672 -4.062 1.00 0.00 N ATOM 371 CZ ARG A 42 13.336 1.919 -4.409 1.00 0.00 C ATOM 372 NH1 ARG A 42 13.170 0.638 -4.727 1.00 0.00 N ATOM 373 NH2 ARG A 42 14.549 2.458 -4.461 1.00 0.00 N ATOM 0 H ARG A 42 9.462 5.146 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 42 9.424 2.562 -0.195 1.00 0.00 H new ATOM 0 HB2 ARG A 42 11.647 3.942 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.535 2.224 -1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.215 2.399 -2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.854 3.905 -3.251 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.968 1.107 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.403 2.211 -4.854 1.00 0.00 H new ATOM 0 HE ARG A 42 12.444 3.667 -3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.238 0.224 -4.707 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.975 0.070 -4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 42 14.679 3.444 -4.237 1.00 0.00 H new ATOM 0 HH22 ARG A 42 15.351 1.885 -4.725 1.00 0.00 H new ATOM 387 N GLN A 43 11.215 4.842 1.260 1.00 0.00 N ATOM 388 CA GLN A 43 11.956 5.166 2.476 1.00 0.00 C ATOM 389 C GLN A 43 10.999 5.521 3.616 1.00 0.00 C ATOM 390 O GLN A 43 11.418 6.018 4.660 1.00 0.00 O ATOM 391 CB GLN A 43 12.921 6.327 2.231 1.00 0.00 C ATOM 392 CG GLN A 43 14.050 5.993 1.274 1.00 0.00 C ATOM 393 CD GLN A 43 15.037 7.134 1.118 1.00 0.00 C ATOM 394 OE1 GLN A 43 14.890 7.986 0.241 1.00 0.00 O ATOM 395 NE2 GLN A 43 16.043 7.167 1.980 1.00 0.00 N ATOM 0 H GLN A 43 10.899 5.657 0.734 1.00 0.00 H new ATOM 0 HA GLN A 43 12.531 4.285 2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 43 12.362 7.175 1.836 1.00 0.00 H new ATOM 0 HB3 GLN A 43 13.346 6.641 3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.576 5.108 1.633 1.00 0.00 H new ATOM 0 HG3 GLN A 43 13.633 5.742 0.299 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.129 6.442 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.732 7.918 1.932 1.00 0.00 H new ATOM 404 N SER A 44 9.713 5.285 3.396 1.00 0.00 N ATOM 405 CA SER A 44 8.700 5.513 4.416 1.00 0.00 C ATOM 406 C SER A 44 8.495 4.226 5.209 1.00 0.00 C ATOM 407 O SER A 44 8.558 3.130 4.643 1.00 0.00 O ATOM 408 CB SER A 44 7.383 5.972 3.763 1.00 0.00 C ATOM 409 OG SER A 44 6.408 6.321 4.731 1.00 0.00 O ATOM 0 H SER A 44 9.345 4.933 2.512 1.00 0.00 H new ATOM 0 HA SER A 44 9.029 6.300 5.094 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.577 6.829 3.117 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.995 5.175 3.128 1.00 0.00 H new ATOM 0 HG SER A 44 5.587 6.609 4.280 1.00 0.00 H new ATOM 415 N PRO A 45 8.278 4.347 6.529 1.00 0.00 N ATOM 416 CA PRO A 45 8.099 3.202 7.430 1.00 0.00 C ATOM 417 C PRO A 45 7.069 2.204 6.915 1.00 0.00 C ATOM 418 O PRO A 45 5.936 2.570 6.582 1.00 0.00 O ATOM 419 CB PRO A 45 7.608 3.837 8.741 1.00 0.00 C ATOM 420 CG PRO A 45 7.283 5.255 8.404 1.00 0.00 C ATOM 421 CD PRO A 45 8.180 5.614 7.261 1.00 0.00 C ATOM 0 HA PRO A 45 9.023 2.633 7.535 1.00 0.00 H new ATOM 0 HB2 PRO A 45 6.732 3.315 9.125 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.375 3.784 9.514 1.00 0.00 H new ATOM 0 HG2 PRO A 45 6.234 5.361 8.127 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.455 5.910 9.258 1.00 0.00 H new ATOM 0 HD2 PRO A 45 7.756 6.407 6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.155 5.962 7.603 1.00 0.00 H new ATOM 429 N LEU A 46 7.472 0.936 6.866 1.00 0.00 N ATOM 430 CA LEU A 46 6.612 -0.133 6.364 1.00 0.00 C ATOM 431 C LEU A 46 5.353 -0.252 7.207 1.00 0.00 C ATOM 432 O LEU A 46 4.305 -0.644 6.701 1.00 0.00 O ATOM 433 CB LEU A 46 7.344 -1.486 6.338 1.00 0.00 C ATOM 434 CG LEU A 46 8.418 -1.655 5.251 1.00 0.00 C ATOM 435 CD1 LEU A 46 9.653 -0.818 5.553 1.00 0.00 C ATOM 436 CD2 LEU A 46 8.795 -3.120 5.098 1.00 0.00 C ATOM 0 H LEU A 46 8.394 0.623 7.170 1.00 0.00 H new ATOM 0 HA LEU A 46 6.338 0.129 5.342 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.813 -1.641 7.310 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.602 -2.275 6.212 1.00 0.00 H new ATOM 0 HG LEU A 46 7.996 -1.300 4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.392 -0.962 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.376 0.235 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.077 -1.127 6.508 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.556 -3.221 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.186 -3.496 6.043 1.00 0.00 H new ATOM 0 HD23 LEU A 46 7.913 -3.695 4.816 1.00 0.00 H new ATOM 448 N ALA A 47 5.471 0.088 8.488 1.00 0.00 N ATOM 449 CA ALA A 47 4.331 0.099 9.398 1.00 0.00 C ATOM 450 C ALA A 47 3.176 0.898 8.808 1.00 0.00 C ATOM 451 O ALA A 47 2.028 0.447 8.816 1.00 0.00 O ATOM 452 CB ALA A 47 4.739 0.672 10.747 1.00 0.00 C ATOM 0 H ALA A 47 6.353 0.362 8.921 1.00 0.00 H new ATOM 0 HA ALA A 47 3.996 -0.928 9.541 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.879 0.674 11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.532 0.060 11.177 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.099 1.692 10.615 1.00 0.00 H new ATOM 458 N THR A 48 3.486 2.080 8.287 1.00 0.00 N ATOM 459 CA THR A 48 2.487 2.904 7.635 1.00 0.00 C ATOM 460 C THR A 48 2.072 2.284 6.313 1.00 0.00 C ATOM 461 O THR A 48 0.893 2.046 6.083 1.00 0.00 O ATOM 462 CB THR A 48 3.002 4.333 7.377 1.00 0.00 C ATOM 463 OG1 THR A 48 3.316 4.972 8.623 1.00 0.00 O ATOM 464 CG2 THR A 48 1.967 5.156 6.608 1.00 0.00 C ATOM 0 H THR A 48 4.422 2.485 8.306 1.00 0.00 H new ATOM 0 HA THR A 48 1.631 2.960 8.307 1.00 0.00 H new ATOM 0 HB THR A 48 3.905 4.269 6.770 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.644 5.879 8.452 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.354 6.161 6.438 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.762 4.679 5.649 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.046 5.215 7.188 1.00 0.00 H new ATOM 472 N ARG A 49 3.061 1.993 5.471 1.00 0.00 N ATOM 473 CA ARG A 49 2.812 1.566 4.094 1.00 0.00 C ATOM 474 C ARG A 49 1.896 0.351 4.024 1.00 0.00 C ATOM 475 O ARG A 49 0.974 0.318 3.217 1.00 0.00 O ATOM 476 CB ARG A 49 4.120 1.246 3.371 1.00 0.00 C ATOM 477 CG ARG A 49 5.166 2.339 3.471 1.00 0.00 C ATOM 478 CD ARG A 49 6.272 2.138 2.448 1.00 0.00 C ATOM 479 NE ARG A 49 6.829 0.783 2.473 1.00 0.00 N ATOM 480 CZ ARG A 49 8.129 0.517 2.327 1.00 0.00 C ATOM 481 NH1 ARG A 49 9.007 1.507 2.311 1.00 0.00 N ATOM 482 NH2 ARG A 49 8.550 -0.740 2.224 1.00 0.00 N ATOM 0 H ARG A 49 4.049 2.045 5.719 1.00 0.00 H new ATOM 0 HA ARG A 49 2.316 2.402 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.533 0.324 3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.905 1.059 2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.696 3.310 3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.592 2.347 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.882 2.347 1.452 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.069 2.857 2.636 1.00 0.00 H new ATOM 0 HE ARG A 49 6.189 0.001 2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.690 2.471 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.001 1.306 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.878 -1.507 2.256 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.545 -0.937 2.113 1.00 0.00 H new ATOM 496 N ARG A 50 2.147 -0.641 4.868 1.00 0.00 N ATOM 497 CA ARG A 50 1.380 -1.879 4.819 1.00 0.00 C ATOM 498 C ARG A 50 -0.088 -1.620 5.132 1.00 0.00 C ATOM 499 O ARG A 50 -0.957 -1.949 4.332 1.00 0.00 O ATOM 500 CB ARG A 50 1.964 -2.922 5.770 1.00 0.00 C ATOM 501 CG ARG A 50 3.411 -3.257 5.458 1.00 0.00 C ATOM 502 CD ARG A 50 3.916 -4.434 6.275 1.00 0.00 C ATOM 503 NE ARG A 50 3.723 -4.245 7.714 1.00 0.00 N ATOM 504 CZ ARG A 50 4.170 -5.087 8.646 1.00 0.00 C ATOM 505 NH1 ARG A 50 4.893 -6.149 8.302 1.00 0.00 N ATOM 506 NH2 ARG A 50 3.914 -4.852 9.927 1.00 0.00 N ATOM 0 H ARG A 50 2.869 -0.614 5.588 1.00 0.00 H new ATOM 0 HA ARG A 50 1.445 -2.275 3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 50 1.894 -2.554 6.793 1.00 0.00 H new ATOM 0 HB3 ARG A 50 1.366 -3.831 5.717 1.00 0.00 H new ATOM 0 HG2 ARG A 50 3.509 -3.485 4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 50 4.035 -2.385 5.656 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.399 -5.340 5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.976 -4.585 6.071 1.00 0.00 H new ATOM 0 HE ARG A 50 3.214 -3.417 8.023 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.108 -6.323 7.320 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.232 -6.789 9.020 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.376 -4.028 10.197 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.255 -5.495 10.642 1.00 0.00 H new ATOM 520 N ALA A 51 -0.357 -0.999 6.276 1.00 0.00 N ATOM 521 CA ALA A 51 -1.727 -0.670 6.655 1.00 0.00 C ATOM 522 C ALA A 51 -2.355 0.262 5.621 1.00 0.00 C ATOM 523 O ALA A 51 -3.499 0.075 5.214 1.00 0.00 O ATOM 524 CB ALA A 51 -1.756 -0.029 8.033 1.00 0.00 C ATOM 0 H ALA A 51 0.351 -0.715 6.953 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.308 -1.591 6.690 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.785 0.211 8.301 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.342 -0.722 8.765 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.162 0.885 8.022 1.00 0.00 H new ATOM 530 N PHE A 52 -1.573 1.249 5.201 1.00 0.00 N ATOM 531 CA PHE A 52 -1.970 2.220 4.187 1.00 0.00 C ATOM 532 C PHE A 52 -2.544 1.539 2.946 1.00 0.00 C ATOM 533 O PHE A 52 -3.687 1.799 2.568 1.00 0.00 O ATOM 534 CB PHE A 52 -0.756 3.069 3.822 1.00 0.00 C ATOM 535 CG PHE A 52 -0.973 3.974 2.664 1.00 0.00 C ATOM 536 CD1 PHE A 52 -0.390 3.711 1.442 1.00 0.00 C ATOM 537 CD2 PHE A 52 -1.776 5.087 2.801 1.00 0.00 C ATOM 538 CE1 PHE A 52 -0.613 4.543 0.374 1.00 0.00 C ATOM 539 CE2 PHE A 52 -1.996 5.922 1.739 1.00 0.00 C ATOM 540 CZ PHE A 52 -1.327 5.652 0.510 1.00 0.00 C ATOM 0 H PHE A 52 -0.630 1.400 5.560 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.759 2.853 4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.471 3.667 4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.082 2.408 3.601 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.245 2.846 1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.235 5.302 3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.201 4.291 -0.592 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.662 6.767 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.402 6.350 -0.310 1.00 0.00 H new ATOM 550 N LEU A 53 -1.760 0.661 2.330 1.00 0.00 N ATOM 551 CA LEU A 53 -2.182 -0.014 1.107 1.00 0.00 C ATOM 552 C LEU A 53 -3.483 -0.784 1.317 1.00 0.00 C ATOM 553 O LEU A 53 -4.390 -0.710 0.488 1.00 0.00 O ATOM 554 CB LEU A 53 -1.084 -0.950 0.585 1.00 0.00 C ATOM 555 CG LEU A 53 -0.108 -0.328 -0.423 1.00 0.00 C ATOM 556 CD1 LEU A 53 0.762 0.732 0.225 1.00 0.00 C ATOM 557 CD2 LEU A 53 0.759 -1.398 -1.059 1.00 0.00 C ATOM 0 H LEU A 53 -0.830 0.400 2.657 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.362 0.756 0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.513 -1.321 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.559 -1.814 0.119 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.703 0.153 -1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.440 1.150 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.131 1.525 0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.341 0.284 1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.444 -0.936 -1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.331 -1.910 -0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.126 -2.117 -1.579 1.00 0.00 H new ATOM 569 N LYS A 54 -3.587 -1.500 2.433 1.00 0.00 N ATOM 570 CA LYS A 54 -4.804 -2.251 2.738 1.00 0.00 C ATOM 571 C LYS A 54 -6.001 -1.319 2.871 1.00 0.00 C ATOM 572 O LYS A 54 -7.059 -1.570 2.301 1.00 0.00 O ATOM 573 CB LYS A 54 -4.663 -3.065 4.031 1.00 0.00 C ATOM 574 CG LYS A 54 -3.990 -4.417 3.868 1.00 0.00 C ATOM 575 CD LYS A 54 -2.500 -4.290 3.619 1.00 0.00 C ATOM 576 CE LYS A 54 -1.786 -5.626 3.742 1.00 0.00 C ATOM 577 NZ LYS A 54 -1.935 -6.224 5.096 1.00 0.00 N ATOM 0 H LYS A 54 -2.852 -1.577 3.136 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.963 -2.937 1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.095 -2.478 4.752 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.655 -3.219 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.157 -5.014 4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.451 -4.952 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.333 -3.880 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.072 -3.584 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.181 -6.316 2.997 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.727 -5.491 3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.176 -6.917 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.876 -5.475 5.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.857 -6.699 5.166 1.00 0.00 H new ATOM 591 N LYS A 55 -5.819 -0.237 3.613 1.00 0.00 N ATOM 592 CA LYS A 55 -6.913 0.669 3.930 1.00 0.00 C ATOM 593 C LYS A 55 -7.340 1.488 2.721 1.00 0.00 C ATOM 594 O LYS A 55 -8.467 1.973 2.664 1.00 0.00 O ATOM 595 CB LYS A 55 -6.518 1.596 5.075 1.00 0.00 C ATOM 596 CG LYS A 55 -6.189 0.851 6.360 1.00 0.00 C ATOM 597 CD LYS A 55 -7.360 0.006 6.842 1.00 0.00 C ATOM 598 CE LYS A 55 -8.593 0.848 7.134 1.00 0.00 C ATOM 599 NZ LYS A 55 -8.347 1.841 8.210 1.00 0.00 N ATOM 0 H LYS A 55 -4.919 0.036 4.009 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.763 0.059 4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.654 2.188 4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.332 2.295 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.322 0.211 6.197 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.915 1.567 7.135 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.603 -0.741 6.086 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.069 -0.535 7.743 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.901 1.366 6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.417 0.196 7.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.248 2.275 8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.917 1.366 9.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.703 2.579 7.861 1.00 0.00 H new ATOM 613 N LYS A 56 -6.438 1.657 1.767 1.00 0.00 N ATOM 614 CA LYS A 56 -6.762 2.371 0.543 1.00 0.00 C ATOM 615 C LYS A 56 -7.630 1.507 -0.362 1.00 0.00 C ATOM 616 O LYS A 56 -8.304 2.014 -1.260 1.00 0.00 O ATOM 617 CB LYS A 56 -5.488 2.788 -0.188 1.00 0.00 C ATOM 618 CG LYS A 56 -4.654 3.833 0.543 1.00 0.00 C ATOM 619 CD LYS A 56 -5.346 5.190 0.612 1.00 0.00 C ATOM 620 CE LYS A 56 -6.314 5.291 1.783 1.00 0.00 C ATOM 621 NZ LYS A 56 -7.004 6.608 1.814 1.00 0.00 N ATOM 0 H LYS A 56 -5.480 1.311 1.816 1.00 0.00 H new ATOM 0 HA LYS A 56 -7.319 3.270 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.874 1.903 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.758 3.178 -1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.445 3.484 1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.694 3.944 0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.594 5.974 0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.886 5.367 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.054 4.494 1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.772 5.142 2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.655 6.640 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.299 7.367 1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.541 6.739 0.933 1.00 0.00 H new ATOM 635 N GLY A 57 -7.606 0.207 -0.110 1.00 0.00 N ATOM 636 CA GLY A 57 -8.431 -0.712 -0.859 1.00 0.00 C ATOM 637 C GLY A 57 -7.614 -1.711 -1.646 1.00 0.00 C ATOM 638 O GLY A 57 -7.823 -1.880 -2.841 1.00 0.00 O ATOM 0 H GLY A 57 -7.024 -0.229 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.090 -1.245 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -9.068 -0.150 -1.542 1.00 0.00 H new ATOM 642 N LEU A 58 -6.688 -2.378 -0.976 1.00 0.00 N ATOM 643 CA LEU A 58 -5.830 -3.353 -1.633 1.00 0.00 C ATOM 644 C LEU A 58 -5.583 -4.540 -0.713 1.00 0.00 C ATOM 645 O LEU A 58 -5.425 -4.371 0.498 1.00 0.00 O ATOM 646 CB LEU A 58 -4.500 -2.706 -2.018 1.00 0.00 C ATOM 647 CG LEU A 58 -3.632 -3.538 -2.958 1.00 0.00 C ATOM 648 CD1 LEU A 58 -4.287 -3.640 -4.326 1.00 0.00 C ATOM 649 CD2 LEU A 58 -2.236 -2.946 -3.070 1.00 0.00 C ATOM 0 H LEU A 58 -6.511 -2.263 0.022 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.328 -3.705 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.703 -1.744 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.934 -2.502 -1.109 1.00 0.00 H new ATOM 0 HG LEU A 58 -3.538 -4.542 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.658 -4.236 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.263 -4.116 -4.228 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.411 -2.642 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.635 -3.556 -3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.302 -1.930 -3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.769 -2.927 -2.085 1.00 0.00 H new ATOM 661 N THR A 59 -5.558 -5.739 -1.282 1.00 0.00 N ATOM 662 CA THR A 59 -5.368 -6.950 -0.495 1.00 0.00 C ATOM 663 C THR A 59 -3.912 -7.103 -0.087 1.00 0.00 C ATOM 664 O THR A 59 -3.026 -6.571 -0.752 1.00 0.00 O ATOM 665 CB THR A 59 -5.781 -8.204 -1.276 1.00 0.00 C ATOM 666 OG1 THR A 59 -6.878 -7.898 -2.143 1.00 0.00 O ATOM 667 CG2 THR A 59 -6.187 -9.331 -0.339 1.00 0.00 C ATOM 0 H THR A 59 -5.667 -5.898 -2.284 1.00 0.00 H new ATOM 0 HA THR A 59 -5.999 -6.852 0.388 1.00 0.00 H new ATOM 0 HB THR A 59 -4.921 -8.531 -1.861 1.00 0.00 H new ATOM 0 HG1 THR A 59 -6.540 -7.484 -2.965 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.474 -10.205 -0.924 1.00 0.00 H new ATOM 0 HG22 THR A 59 -5.348 -9.587 0.308 1.00 0.00 H new ATOM 0 HG23 THR A 59 -7.031 -9.010 0.272 1.00 0.00 H new ATOM 675 N ASP A 60 -3.660 -7.849 0.976 1.00 0.00 N ATOM 676 CA ASP A 60 -2.303 -8.025 1.471 1.00 0.00 C ATOM 677 C ASP A 60 -1.403 -8.677 0.428 1.00 0.00 C ATOM 678 O ASP A 60 -0.296 -8.201 0.188 1.00 0.00 O ATOM 679 CB ASP A 60 -2.282 -8.818 2.781 1.00 0.00 C ATOM 680 CG ASP A 60 -2.942 -10.184 2.718 1.00 0.00 C ATOM 681 OD1 ASP A 60 -3.863 -10.381 1.897 1.00 0.00 O ATOM 682 OD2 ASP A 60 -2.562 -11.054 3.528 1.00 0.00 O ATOM 0 H ASP A 60 -4.374 -8.342 1.512 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.907 -7.030 1.675 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.246 -8.947 3.093 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.777 -8.228 3.553 1.00 0.00 H new ATOM 687 N GLU A 61 -1.888 -9.735 -0.212 1.00 0.00 N ATOM 688 CA GLU A 61 -1.136 -10.405 -1.275 1.00 0.00 C ATOM 689 C GLU A 61 -0.682 -9.406 -2.343 1.00 0.00 C ATOM 690 O GLU A 61 0.431 -9.487 -2.878 1.00 0.00 O ATOM 691 CB GLU A 61 -1.999 -11.494 -1.925 1.00 0.00 C ATOM 692 CG GLU A 61 -3.334 -10.984 -2.452 1.00 0.00 C ATOM 693 CD GLU A 61 -4.045 -11.990 -3.336 1.00 0.00 C ATOM 694 OE1 GLU A 61 -4.775 -12.851 -2.798 1.00 0.00 O ATOM 695 OE2 GLU A 61 -3.874 -11.930 -4.572 1.00 0.00 O ATOM 0 H GLU A 61 -2.799 -10.150 -0.016 1.00 0.00 H new ATOM 0 HA GLU A 61 -0.252 -10.859 -0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.442 -11.944 -2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -2.184 -12.282 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -3.978 -10.730 -1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -3.169 -10.066 -3.016 1.00 0.00 H new ATOM 702 N GLU A 62 -1.546 -8.448 -2.620 1.00 0.00 N ATOM 703 CA GLU A 62 -1.321 -7.501 -3.688 1.00 0.00 C ATOM 704 C GLU A 62 -0.344 -6.419 -3.257 1.00 0.00 C ATOM 705 O GLU A 62 0.360 -5.847 -4.091 1.00 0.00 O ATOM 706 CB GLU A 62 -2.653 -6.904 -4.129 1.00 0.00 C ATOM 707 CG GLU A 62 -3.668 -7.969 -4.515 1.00 0.00 C ATOM 708 CD GLU A 62 -5.014 -7.400 -4.887 1.00 0.00 C ATOM 709 OE1 GLU A 62 -5.493 -7.681 -6.004 1.00 0.00 O ATOM 710 OE2 GLU A 62 -5.577 -6.634 -4.074 1.00 0.00 O ATOM 0 H GLU A 62 -2.419 -8.307 -2.112 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.874 -8.019 -4.536 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.060 -6.294 -3.322 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.487 -6.240 -4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.279 -8.545 -5.355 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.791 -8.663 -3.683 1.00 0.00 H new ATOM 717 N ILE A 63 -0.283 -6.135 -1.956 1.00 0.00 N ATOM 718 CA ILE A 63 0.666 -5.145 -1.472 1.00 0.00 C ATOM 719 C ILE A 63 2.085 -5.684 -1.575 1.00 0.00 C ATOM 720 O ILE A 63 3.014 -4.926 -1.861 1.00 0.00 O ATOM 721 CB ILE A 63 0.399 -4.648 -0.031 1.00 0.00 C ATOM 722 CG1 ILE A 63 0.946 -5.615 1.013 1.00 0.00 C ATOM 723 CG2 ILE A 63 -1.087 -4.422 0.187 1.00 0.00 C ATOM 724 CD1 ILE A 63 1.112 -4.987 2.377 1.00 0.00 C ATOM 0 H ILE A 63 -0.865 -6.566 -1.238 1.00 0.00 H new ATOM 0 HA ILE A 63 0.535 -4.277 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 63 0.924 -3.701 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.275 -6.470 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.910 -5.996 0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.256 -4.073 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.448 -3.673 -0.518 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.624 -5.357 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.505 -5.728 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.806 -4.149 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.146 -4.630 2.733 1.00 0.00 H new ATOM 736 N ASP A 64 2.264 -6.996 -1.365 1.00 0.00 N ATOM 737 CA ASP A 64 3.588 -7.581 -1.530 1.00 0.00 C ATOM 738 C ASP A 64 3.950 -7.544 -2.987 1.00 0.00 C ATOM 739 O ASP A 64 5.107 -7.443 -3.322 1.00 0.00 O ATOM 740 CB ASP A 64 3.723 -9.035 -1.077 1.00 0.00 C ATOM 741 CG ASP A 64 2.808 -9.434 0.064 1.00 0.00 C ATOM 742 OD1 ASP A 64 1.841 -10.183 -0.184 1.00 0.00 O ATOM 743 OD2 ASP A 64 3.069 -9.031 1.214 1.00 0.00 O ATOM 0 H ASP A 64 1.530 -7.649 -1.089 1.00 0.00 H new ATOM 0 HA ASP A 64 4.245 -6.986 -0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.524 -9.686 -1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 64 4.755 -9.212 -0.775 1.00 0.00 H new ATOM 748 N MET A 65 2.952 -7.657 -3.855 1.00 0.00 N ATOM 749 CA MET A 65 3.191 -7.574 -5.290 1.00 0.00 C ATOM 750 C MET A 65 3.638 -6.167 -5.672 1.00 0.00 C ATOM 751 O MET A 65 4.571 -5.992 -6.458 1.00 0.00 O ATOM 752 CB MET A 65 1.941 -7.975 -6.076 1.00 0.00 C ATOM 753 CG MET A 65 2.137 -7.931 -7.587 1.00 0.00 C ATOM 754 SD MET A 65 3.577 -8.879 -8.131 1.00 0.00 S ATOM 755 CE MET A 65 3.178 -10.504 -7.490 1.00 0.00 C ATOM 0 H MET A 65 1.977 -7.805 -3.593 1.00 0.00 H new ATOM 0 HA MET A 65 3.987 -8.273 -5.545 1.00 0.00 H new ATOM 0 HB2 MET A 65 1.645 -8.983 -5.785 1.00 0.00 H new ATOM 0 HB3 MET A 65 1.121 -7.311 -5.804 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.244 -8.321 -8.077 1.00 0.00 H new ATOM 0 HG3 MET A 65 2.248 -6.894 -7.905 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.844 -11.244 -7.934 1.00 0.00 H new ATOM 0 HE2 MET A 65 3.301 -10.508 -6.407 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.146 -10.750 -7.739 1.00 0.00 H new ATOM 765 N ALA A 66 2.981 -5.168 -5.096 1.00 0.00 N ATOM 766 CA ALA A 66 3.346 -3.776 -5.320 1.00 0.00 C ATOM 767 C ALA A 66 4.756 -3.513 -4.803 1.00 0.00 C ATOM 768 O ALA A 66 5.589 -2.929 -5.498 1.00 0.00 O ATOM 769 CB ALA A 66 2.344 -2.850 -4.643 1.00 0.00 C ATOM 0 H ALA A 66 2.189 -5.298 -4.467 1.00 0.00 H new ATOM 0 HA ALA A 66 3.327 -3.576 -6.391 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.630 -1.813 -4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.350 -3.027 -5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.334 -3.046 -3.571 1.00 0.00 H new ATOM 775 N PHE A 67 5.020 -3.972 -3.585 1.00 0.00 N ATOM 776 CA PHE A 67 6.342 -3.847 -2.984 1.00 0.00 C ATOM 777 C PHE A 67 7.366 -4.692 -3.735 1.00 0.00 C ATOM 778 O PHE A 67 8.538 -4.328 -3.825 1.00 0.00 O ATOM 779 CB PHE A 67 6.302 -4.249 -1.503 1.00 0.00 C ATOM 780 CG PHE A 67 5.745 -3.177 -0.611 1.00 0.00 C ATOM 781 CD1 PHE A 67 6.052 -1.851 -0.855 1.00 0.00 C ATOM 782 CD2 PHE A 67 4.929 -3.485 0.473 1.00 0.00 C ATOM 783 CE1 PHE A 67 5.570 -0.853 -0.043 1.00 0.00 C ATOM 784 CE2 PHE A 67 4.442 -2.484 1.289 1.00 0.00 C ATOM 785 CZ PHE A 67 4.764 -1.168 1.031 1.00 0.00 C ATOM 0 H PHE A 67 4.332 -4.436 -2.992 1.00 0.00 H new ATOM 0 HA PHE A 67 6.645 -2.802 -3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 67 5.700 -5.151 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 67 7.311 -4.498 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 67 6.680 -1.596 -1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.675 -4.515 0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.822 0.177 -0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 67 3.809 -2.731 2.129 1.00 0.00 H new ATOM 0 HZ PHE A 67 4.385 -0.384 1.670 1.00 0.00 H new ATOM 795 N GLN A 68 6.908 -5.807 -4.285 1.00 0.00 N ATOM 796 CA GLN A 68 7.764 -6.725 -5.020 1.00 0.00 C ATOM 797 C GLN A 68 8.289 -6.039 -6.279 1.00 0.00 C ATOM 798 O GLN A 68 9.489 -6.030 -6.549 1.00 0.00 O ATOM 799 CB GLN A 68 6.990 -8.002 -5.388 1.00 0.00 C ATOM 800 CG GLN A 68 7.845 -9.123 -5.965 1.00 0.00 C ATOM 801 CD GLN A 68 8.054 -9.010 -7.464 1.00 0.00 C ATOM 802 OE1 GLN A 68 7.061 -8.485 -8.164 1.00 0.00 O flip ATOM 803 NE2 GLN A 68 9.088 -9.419 -7.990 1.00 0.00 N flip ATOM 0 H GLN A 68 5.932 -6.100 -4.234 1.00 0.00 H new ATOM 0 HA GLN A 68 8.608 -7.007 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 68 6.483 -8.372 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 68 6.216 -7.745 -6.111 1.00 0.00 H new ATOM 0 HG2 GLN A 68 8.816 -9.122 -5.469 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.374 -10.081 -5.742 1.00 0.00 H new ATOM 0 HE21 GLN A 68 9.830 -9.817 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 68 9.203 -9.360 -9.002 1.00 0.00 H new ATOM 812 N GLN A 69 7.365 -5.442 -7.028 1.00 0.00 N ATOM 813 CA GLN A 69 7.692 -4.750 -8.271 1.00 0.00 C ATOM 814 C GLN A 69 8.523 -3.506 -8.001 1.00 0.00 C ATOM 815 O GLN A 69 9.365 -3.121 -8.813 1.00 0.00 O ATOM 816 CB GLN A 69 6.407 -4.370 -9.012 1.00 0.00 C ATOM 817 CG GLN A 69 5.641 -5.566 -9.554 1.00 0.00 C ATOM 818 CD GLN A 69 6.331 -6.213 -10.737 1.00 0.00 C ATOM 819 OE1 GLN A 69 5.986 -5.764 -11.931 1.00 0.00 O flip ATOM 820 NE2 GLN A 69 7.160 -7.110 -10.579 1.00 0.00 N flip ATOM 0 H GLN A 69 6.373 -5.424 -6.791 1.00 0.00 H new ATOM 0 HA GLN A 69 8.281 -5.425 -8.892 1.00 0.00 H new ATOM 0 HB2 GLN A 69 5.760 -3.810 -8.337 1.00 0.00 H new ATOM 0 HB3 GLN A 69 6.657 -3.704 -9.838 1.00 0.00 H new ATOM 0 HG2 GLN A 69 5.519 -6.304 -8.761 1.00 0.00 H new ATOM 0 HG3 GLN A 69 4.641 -5.248 -9.850 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.397 -7.426 -9.638 1.00 0.00 H new ATOM 0 HE22 GLN A 69 7.610 -7.537 -11.389 1.00 0.00 H new ATOM 829 N SER A 70 8.301 -2.895 -6.847 1.00 0.00 N ATOM 830 CA SER A 70 9.011 -1.679 -6.480 1.00 0.00 C ATOM 831 C SER A 70 10.382 -1.991 -5.875 1.00 0.00 C ATOM 832 O SER A 70 11.065 -1.094 -5.374 1.00 0.00 O ATOM 833 CB SER A 70 8.173 -0.864 -5.494 1.00 0.00 C ATOM 834 OG SER A 70 6.891 -0.579 -6.036 1.00 0.00 O ATOM 0 H SER A 70 7.634 -3.222 -6.148 1.00 0.00 H new ATOM 0 HA SER A 70 9.172 -1.096 -7.387 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.063 -1.416 -4.560 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.687 0.067 -5.256 1.00 0.00 H new ATOM 0 HG SER A 70 6.277 -1.314 -5.829 1.00 0.00 H new ATOM 840 N GLY A 71 10.771 -3.268 -5.927 1.00 0.00 N ATOM 841 CA GLY A 71 12.057 -3.690 -5.401 1.00 0.00 C ATOM 842 C GLY A 71 12.186 -3.427 -3.917 1.00 0.00 C ATOM 843 O GLY A 71 13.260 -3.073 -3.427 1.00 0.00 O ATOM 0 H GLY A 71 10.211 -4.020 -6.328 1.00 0.00 H new ATOM 0 HA2 GLY A 71 12.193 -4.754 -5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 71 12.853 -3.167 -5.931 1.00 0.00 H new ATOM 847 N THR A 72 11.088 -3.607 -3.202 1.00 0.00 N ATOM 848 CA THR A 72 11.037 -3.290 -1.786 1.00 0.00 C ATOM 849 C THR A 72 10.449 -4.440 -0.982 1.00 0.00 C ATOM 850 O THR A 72 9.668 -4.231 -0.052 1.00 0.00 O ATOM 851 CB THR A 72 10.219 -2.009 -1.543 1.00 0.00 C ATOM 852 OG1 THR A 72 8.990 -2.061 -2.280 1.00 0.00 O ATOM 853 CG2 THR A 72 11.008 -0.786 -1.966 1.00 0.00 C ATOM 0 H THR A 72 10.215 -3.973 -3.583 1.00 0.00 H new ATOM 0 HA THR A 72 12.061 -3.125 -1.451 1.00 0.00 H new ATOM 0 HB THR A 72 10.001 -1.940 -0.477 1.00 0.00 H new ATOM 0 HG1 THR A 72 8.894 -2.944 -2.693 1.00 0.00 H new ATOM 0 HG21 THR A 72 10.414 0.110 -1.787 1.00 0.00 H new ATOM 0 HG22 THR A 72 11.931 -0.731 -1.389 1.00 0.00 H new ATOM 0 HG23 THR A 72 11.247 -0.857 -3.027 1.00 0.00 H new ATOM 954 N LYS B 104 -1.552 14.022 4.021 1.00 0.00 N ATOM 955 CA LYS B 104 -1.661 14.590 2.678 1.00 0.00 C ATOM 956 C LYS B 104 -0.731 13.871 1.700 1.00 0.00 C ATOM 957 O LYS B 104 -1.061 13.712 0.532 1.00 0.00 O ATOM 958 CB LYS B 104 -1.376 16.097 2.661 1.00 0.00 C ATOM 959 CG LYS B 104 -1.599 16.708 1.282 1.00 0.00 C ATOM 960 CD LYS B 104 -1.422 18.217 1.267 1.00 0.00 C ATOM 961 CE LYS B 104 -1.678 18.770 -0.129 1.00 0.00 C ATOM 962 NZ LYS B 104 -1.571 20.251 -0.186 1.00 0.00 N ATOM 0 HA LYS B 104 -2.693 14.443 2.360 1.00 0.00 H new ATOM 0 HB2 LYS B 104 -2.020 16.595 3.386 1.00 0.00 H new ATOM 0 HB3 LYS B 104 -0.347 16.274 2.973 1.00 0.00 H new ATOM 0 HG2 LYS B 104 -0.902 16.259 0.574 1.00 0.00 H new ATOM 0 HG3 LYS B 104 -2.604 16.462 0.940 1.00 0.00 H new ATOM 0 HD2 LYS B 104 -2.108 18.677 1.978 1.00 0.00 H new ATOM 0 HD3 LYS B 104 -0.412 18.474 1.587 1.00 0.00 H new ATOM 0 HE2 LYS B 104 -0.964 18.331 -0.826 1.00 0.00 H new ATOM 0 HE3 LYS B 104 -2.672 18.468 -0.458 1.00 0.00 H new ATOM 0 HZ1 LYS B 104 -1.754 20.575 -1.157 1.00 0.00 H new ATOM 0 HZ2 LYS B 104 -2.269 20.675 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS B 104 -0.615 20.541 0.101 1.00 0.00 H new ATOM 976 N PHE B 105 0.415 13.411 2.182 1.00 0.00 N ATOM 977 CA PHE B 105 1.364 12.692 1.333 1.00 0.00 C ATOM 978 C PHE B 105 0.874 11.276 1.080 1.00 0.00 C ATOM 979 O PHE B 105 1.312 10.619 0.145 1.00 0.00 O ATOM 980 CB PHE B 105 2.753 12.682 1.981 1.00 0.00 C ATOM 981 CG PHE B 105 3.830 12.092 1.115 1.00 0.00 C ATOM 982 CD1 PHE B 105 4.236 12.732 -0.045 1.00 0.00 C ATOM 983 CD2 PHE B 105 4.439 10.897 1.464 1.00 0.00 C ATOM 984 CE1 PHE B 105 5.229 12.191 -0.840 1.00 0.00 C ATOM 985 CE2 PHE B 105 5.432 10.352 0.672 1.00 0.00 C ATOM 986 CZ PHE B 105 5.817 10.998 -0.492 1.00 0.00 C ATOM 0 H PHE B 105 0.712 13.520 3.152 1.00 0.00 H new ATOM 0 HA PHE B 105 1.439 13.204 0.374 1.00 0.00 H new ATOM 0 HB2 PHE B 105 3.029 13.704 2.239 1.00 0.00 H new ATOM 0 HB3 PHE B 105 2.703 12.120 2.914 1.00 0.00 H new ATOM 0 HD1 PHE B 105 3.771 13.664 -0.331 1.00 0.00 H new ATOM 0 HD2 PHE B 105 4.134 10.386 2.365 1.00 0.00 H new ATOM 0 HE1 PHE B 105 5.543 12.706 -1.736 1.00 0.00 H new ATOM 0 HE2 PHE B 105 5.907 9.425 0.959 1.00 0.00 H new ATOM 0 HZ PHE B 105 6.578 10.565 -1.125 1.00 0.00 H new ATOM 996 N PHE B 106 -0.057 10.824 1.900 1.00 0.00 N ATOM 997 CA PHE B 106 -0.652 9.514 1.714 1.00 0.00 C ATOM 998 C PHE B 106 -1.955 9.628 0.922 1.00 0.00 C ATOM 999 O PHE B 106 -2.442 8.649 0.366 1.00 0.00 O ATOM 1000 CB PHE B 106 -0.900 8.839 3.066 1.00 0.00 C ATOM 1001 CG PHE B 106 0.353 8.649 3.878 1.00 0.00 C ATOM 1002 CD1 PHE B 106 0.496 9.275 5.104 1.00 0.00 C ATOM 1003 CD2 PHE B 106 1.387 7.846 3.416 1.00 0.00 C ATOM 1004 CE1 PHE B 106 1.646 9.112 5.854 1.00 0.00 C ATOM 1005 CE2 PHE B 106 2.539 7.679 4.162 1.00 0.00 C ATOM 1006 CZ PHE B 106 2.668 8.310 5.384 1.00 0.00 C ATOM 0 H PHE B 106 -0.417 11.344 2.700 1.00 0.00 H new ATOM 0 HA PHE B 106 0.043 8.896 1.146 1.00 0.00 H new ATOM 0 HB2 PHE B 106 -1.608 9.438 3.639 1.00 0.00 H new ATOM 0 HB3 PHE B 106 -1.367 7.868 2.899 1.00 0.00 H new ATOM 0 HD1 PHE B 106 -0.301 9.899 5.480 1.00 0.00 H new ATOM 0 HD2 PHE B 106 1.290 7.346 2.463 1.00 0.00 H new ATOM 0 HE1 PHE B 106 1.745 9.611 6.807 1.00 0.00 H new ATOM 0 HE2 PHE B 106 3.338 7.055 3.789 1.00 0.00 H new ATOM 0 HZ PHE B 106 3.565 8.177 5.970 1.00 0.00 H new ATOM 1016 N GLN B 107 -2.519 10.827 0.874 1.00 0.00 N ATOM 1017 CA GLN B 107 -3.742 11.059 0.117 1.00 0.00 C ATOM 1018 C GLN B 107 -3.436 11.646 -1.255 1.00 0.00 C ATOM 1019 O GLN B 107 -3.698 11.015 -2.272 1.00 0.00 O ATOM 1020 CB GLN B 107 -4.697 11.980 0.878 1.00 0.00 C ATOM 1021 CG GLN B 107 -5.952 12.316 0.087 1.00 0.00 C ATOM 1022 CD GLN B 107 -6.895 13.236 0.829 1.00 0.00 C ATOM 1023 OE1 GLN B 107 -6.780 14.459 0.747 1.00 0.00 O ATOM 1024 NE2 GLN B 107 -7.848 12.657 1.539 1.00 0.00 N ATOM 0 H GLN B 107 -2.151 11.652 1.348 1.00 0.00 H new ATOM 0 HA GLN B 107 -4.227 10.093 -0.019 1.00 0.00 H new ATOM 0 HB2 GLN B 107 -4.982 11.504 1.816 1.00 0.00 H new ATOM 0 HB3 GLN B 107 -4.177 12.903 1.134 1.00 0.00 H new ATOM 0 HG2 GLN B 107 -5.666 12.783 -0.855 1.00 0.00 H new ATOM 0 HG3 GLN B 107 -6.476 11.393 -0.161 1.00 0.00 H new ATOM 0 HE21 GLN B 107 -7.907 11.640 1.580 1.00 0.00 H new ATOM 0 HE22 GLN B 107 -8.524 13.228 2.046 1.00 0.00 H new ATOM 1033 N GLU B 108 -2.851 12.839 -1.271 1.00 0.00 N ATOM 1034 CA GLU B 108 -2.590 13.569 -2.511 1.00 0.00 C ATOM 1035 C GLU B 108 -1.735 12.734 -3.458 1.00 0.00 C ATOM 1036 O GLU B 108 -2.055 12.579 -4.636 1.00 0.00 O ATOM 1037 CB GLU B 108 -1.861 14.880 -2.202 1.00 0.00 C ATOM 1038 CG GLU B 108 -1.856 15.870 -3.354 1.00 0.00 C ATOM 1039 CD GLU B 108 -3.083 16.754 -3.355 1.00 0.00 C ATOM 1040 OE1 GLU B 108 -2.940 17.982 -3.177 1.00 0.00 O ATOM 1041 OE2 GLU B 108 -4.198 16.226 -3.544 1.00 0.00 O ATOM 0 H GLU B 108 -2.545 13.327 -0.430 1.00 0.00 H new ATOM 0 HA GLU B 108 -3.546 13.782 -2.989 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -2.328 15.348 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -0.831 14.655 -1.925 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -0.963 16.492 -3.292 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -1.801 15.327 -4.297 1.00 0.00 H new ATOM 1048 N LEU B 109 -0.661 12.176 -2.912 1.00 0.00 N ATOM 1049 CA LEU B 109 0.300 11.420 -3.697 1.00 0.00 C ATOM 1050 C LEU B 109 -0.300 10.087 -4.146 1.00 0.00 C ATOM 1051 O LEU B 109 0.132 9.508 -5.138 1.00 0.00 O ATOM 1052 CB LEU B 109 1.578 11.198 -2.868 1.00 0.00 C ATOM 1053 CG LEU B 109 2.899 11.131 -3.651 1.00 0.00 C ATOM 1054 CD1 LEU B 109 3.026 9.822 -4.413 1.00 0.00 C ATOM 1055 CD2 LEU B 109 3.009 12.316 -4.598 1.00 0.00 C ATOM 0 H LEU B 109 -0.435 12.236 -1.919 1.00 0.00 H new ATOM 0 HA LEU B 109 0.555 11.986 -4.593 1.00 0.00 H new ATOM 0 HB2 LEU B 109 1.655 12.003 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU B 109 1.465 10.269 -2.309 1.00 0.00 H new ATOM 0 HG LEU B 109 3.719 11.176 -2.935 1.00 0.00 H new ATOM 0 HD11 LEU B 109 3.971 9.807 -4.956 1.00 0.00 H new ATOM 0 HD12 LEU B 109 2.997 8.988 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU B 109 2.201 9.730 -5.119 1.00 0.00 H new ATOM 0 HD21 LEU B 109 3.949 12.257 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU B 109 2.176 12.298 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU B 109 2.981 13.243 -4.026 1.00 0.00 H new ATOM 1067 N PHE B 110 -1.315 9.609 -3.435 1.00 0.00 N ATOM 1068 CA PHE B 110 -1.917 8.324 -3.768 1.00 0.00 C ATOM 1069 C PHE B 110 -3.106 8.502 -4.701 1.00 0.00 C ATOM 1070 O PHE B 110 -3.244 7.771 -5.676 1.00 0.00 O ATOM 1071 CB PHE B 110 -2.348 7.575 -2.505 1.00 0.00 C ATOM 1072 CG PHE B 110 -2.731 6.143 -2.755 1.00 0.00 C ATOM 1073 CD1 PHE B 110 -4.063 5.783 -2.863 1.00 0.00 C ATOM 1074 CD2 PHE B 110 -1.764 5.161 -2.884 1.00 0.00 C ATOM 1075 CE1 PHE B 110 -4.426 4.474 -3.094 1.00 0.00 C ATOM 1076 CE2 PHE B 110 -2.121 3.846 -3.115 1.00 0.00 C ATOM 1077 CZ PHE B 110 -3.422 3.493 -3.214 1.00 0.00 C ATOM 0 H PHE B 110 -1.733 10.084 -2.635 1.00 0.00 H new ATOM 0 HA PHE B 110 -1.160 7.731 -4.281 1.00 0.00 H new ATOM 0 HB2 PHE B 110 -1.534 7.603 -1.780 1.00 0.00 H new ATOM 0 HB3 PHE B 110 -3.194 8.095 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE B 110 -4.828 6.539 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE B 110 -0.720 5.425 -2.803 1.00 0.00 H new ATOM 0 HE1 PHE B 110 -5.468 4.203 -3.182 1.00 0.00 H new ATOM 0 HE2 PHE B 110 -1.353 3.093 -3.217 1.00 0.00 H new ATOM 0 HZ PHE B 110 -3.691 2.461 -3.385 1.00 0.00 H new ATOM 1087 N ASP B 111 -3.941 9.489 -4.415 1.00 0.00 N ATOM 1088 CA ASP B 111 -5.165 9.715 -5.182 1.00 0.00 C ATOM 1089 C ASP B 111 -4.860 9.920 -6.663 1.00 0.00 C ATOM 1090 O ASP B 111 -5.544 9.365 -7.523 1.00 0.00 O ATOM 1091 CB ASP B 111 -5.927 10.920 -4.627 1.00 0.00 C ATOM 1092 CG ASP B 111 -7.302 11.077 -5.245 1.00 0.00 C ATOM 1093 OD1 ASP B 111 -7.457 11.908 -6.168 1.00 0.00 O ATOM 1094 OD2 ASP B 111 -8.232 10.355 -4.834 1.00 0.00 O ATOM 0 H ASP B 111 -3.796 10.152 -3.654 1.00 0.00 H new ATOM 0 HA ASP B 111 -5.789 8.827 -5.086 1.00 0.00 H new ATOM 0 HB2 ASP B 111 -6.028 10.815 -3.547 1.00 0.00 H new ATOM 0 HB3 ASP B 111 -5.347 11.825 -4.806 1.00 0.00 H new ATOM 1099 N SER B 112 -3.828 10.708 -6.956 1.00 0.00 N ATOM 1100 CA SER B 112 -3.393 10.906 -8.331 1.00 0.00 C ATOM 1101 C SER B 112 -1.930 11.343 -8.362 1.00 0.00 C ATOM 1102 O SER B 112 -1.632 12.494 -7.993 1.00 0.00 O ATOM 1103 CB SER B 112 -4.284 11.937 -9.038 1.00 0.00 C ATOM 1104 OG SER B 112 -4.064 11.947 -10.443 1.00 0.00 O ATOM 1105 OXT SER B 112 -1.080 10.518 -8.756 1.00 0.00 O ATOM 0 H SER B 112 -3.281 11.217 -6.261 1.00 0.00 H new ATOM 0 HA SER B 112 -3.484 9.960 -8.865 1.00 0.00 H new ATOM 0 HB2 SER B 112 -5.331 11.713 -8.835 1.00 0.00 H new ATOM 0 HB3 SER B 112 -4.086 12.929 -8.632 1.00 0.00 H new ATOM 0 HG SER B 112 -4.649 12.613 -10.861 1.00 0.00 H new