USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 50 GLN : amide:sc= 0.703 K(o=1.1,f=-3.1) USER MOD Set 1.2: A 51 ASN : amide:sc= 0.369 K(o=1.1,f=-0.87) USER MOD Set 2.1: A 8 TYR OH : rot 154:sc= 1.95 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.967 K(o=2.9,f=0.96) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.188 USER MOD Single : A 11 TYR OH : rot -170:sc= 1.23 USER MOD Single : A 12 GLN : amide:sc= 1.05 K(o=1,f=-2.4!) USER MOD Single : A 13 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -0.99 (180deg=-3.9!) USER MOD Single : A 21 HIS : no HE2:sc= -0.113 K(o=-0.11,f=-2.1!) USER MOD Single : A 23 ASN : amide:sc= -2.43 K(o=-2.4,f=-3.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 1.61 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 36 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.16) USER MOD Single : A 39 SER OG : rot 10:sc= 0.86 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 1.04 (180deg=1.04) USER MOD Single : A 54 MET CE :methyl 167:sc= -0.102 (180deg=-0.38) USER MOD Single : A 55 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.038) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.416 5.816 8.801 1.00 1.14 N ATOM 33 CA TYR A 8 -1.528 5.386 7.964 1.00 0.90 C ATOM 34 C TYR A 8 -2.758 5.456 8.866 1.00 0.87 C ATOM 35 O TYR A 8 -2.608 5.265 10.073 1.00 1.19 O ATOM 36 CB TYR A 8 -1.342 3.932 7.496 1.00 0.81 C ATOM 37 CG TYR A 8 0.003 3.628 6.870 1.00 1.01 C ATOM 38 CD1 TYR A 8 1.116 3.389 7.697 1.00 1.19 C ATOM 39 CD2 TYR A 8 0.175 3.728 5.478 1.00 1.74 C ATOM 40 CE1 TYR A 8 2.410 3.430 7.157 1.00 1.43 C ATOM 41 CE2 TYR A 8 1.469 3.710 4.929 1.00 2.02 C ATOM 42 CZ TYR A 8 2.584 3.613 5.778 1.00 1.62 C ATOM 43 OH TYR A 8 3.833 3.854 5.293 1.00 2.01 O ATOM 0 HA TYR A 8 -1.609 6.010 7.074 1.00 0.90 H new ATOM 0 HB2 TYR A 8 -1.486 3.270 8.350 1.00 0.81 H new ATOM 0 HB3 TYR A 8 -2.124 3.696 6.774 1.00 0.81 H new ATOM 0 HD1 TYR A 8 0.974 3.174 8.746 1.00 1.19 H new ATOM 0 HD2 TYR A 8 -0.686 3.818 4.832 1.00 1.74 H new ATOM 0 HE1 TYR A 8 3.270 3.321 7.802 1.00 1.43 H new ATOM 0 HE2 TYR A 8 1.605 3.770 3.859 1.00 2.02 H new ATOM 0 HH TYR A 8 3.885 3.555 4.361 1.00 2.01 H new ATOM 53 N THR A 9 -3.947 5.706 8.315 1.00 0.69 N ATOM 54 CA THR A 9 -5.194 5.562 9.067 1.00 0.80 C ATOM 55 C THR A 9 -5.865 4.221 8.743 1.00 0.57 C ATOM 56 O THR A 9 -5.359 3.428 7.946 1.00 0.45 O ATOM 57 CB THR A 9 -6.105 6.791 8.893 1.00 1.06 C ATOM 58 OG1 THR A 9 -7.263 6.654 9.697 1.00 2.35 O ATOM 59 CG2 THR A 9 -6.532 7.031 7.446 1.00 1.06 C ATOM 0 H THR A 9 -4.072 6.010 7.349 1.00 0.69 H new ATOM 0 HA THR A 9 -4.969 5.533 10.133 1.00 0.80 H new ATOM 0 HB THR A 9 -5.515 7.653 9.204 1.00 1.06 H new ATOM 0 HG1 THR A 9 -7.836 7.441 9.582 1.00 2.35 H new ATOM 0 HG21 THR A 9 -7.172 7.912 7.397 1.00 1.06 H new ATOM 0 HG22 THR A 9 -5.649 7.189 6.827 1.00 1.06 H new ATOM 0 HG23 THR A 9 -7.081 6.163 7.080 1.00 1.06 H new ATOM 67 N ARG A 10 -7.005 3.958 9.385 1.00 0.61 N ATOM 68 CA ARG A 10 -7.697 2.676 9.340 1.00 0.59 C ATOM 69 C ARG A 10 -8.082 2.334 7.905 1.00 0.49 C ATOM 70 O ARG A 10 -7.717 1.281 7.389 1.00 0.43 O ATOM 71 CB ARG A 10 -8.917 2.711 10.265 1.00 0.75 C ATOM 72 CG ARG A 10 -9.438 1.295 10.550 1.00 0.86 C ATOM 73 CD ARG A 10 -10.561 0.870 9.592 1.00 1.58 C ATOM 74 NE ARG A 10 -11.032 -0.497 9.874 1.00 2.01 N ATOM 75 CZ ARG A 10 -11.941 -0.842 10.803 1.00 2.75 C ATOM 76 NH1 ARG A 10 -12.450 0.089 11.617 1.00 3.42 N ATOM 77 NH2 ARG A 10 -12.335 -2.116 10.912 1.00 3.75 N ATOM 0 H ARG A 10 -7.481 4.650 9.964 1.00 0.61 H new ATOM 0 HA ARG A 10 -7.031 1.890 9.695 1.00 0.59 H new ATOM 0 HB2 ARG A 10 -8.652 3.199 11.203 1.00 0.75 H new ATOM 0 HB3 ARG A 10 -9.707 3.307 9.807 1.00 0.75 H new ATOM 0 HG2 ARG A 10 -8.613 0.587 10.472 1.00 0.86 H new ATOM 0 HG3 ARG A 10 -9.804 1.247 11.576 1.00 0.86 H new ATOM 0 HD2 ARG A 10 -11.395 1.567 9.678 1.00 1.58 H new ATOM 0 HD3 ARG A 10 -10.203 0.926 8.564 1.00 1.58 H new ATOM 0 HE ARG A 10 -10.632 -1.250 9.314 1.00 2.01 H new ATOM 0 HH11 ARG A 10 -12.149 1.060 11.533 1.00 3.42 H new ATOM 0 HH12 ARG A 10 -13.140 -0.172 12.322 1.00 3.42 H new ATOM 0 HH21 ARG A 10 -11.946 -2.825 10.291 1.00 3.75 H new ATOM 0 HH22 ARG A 10 -13.024 -2.378 11.617 1.00 3.75 H new ATOM 91 N TYR A 11 -8.831 3.239 7.273 1.00 0.50 N ATOM 92 CA TYR A 11 -9.243 3.117 5.880 1.00 0.46 C ATOM 93 C TYR A 11 -8.041 2.796 4.994 1.00 0.36 C ATOM 94 O TYR A 11 -8.052 1.829 4.237 1.00 0.38 O ATOM 95 CB TYR A 11 -9.902 4.423 5.421 1.00 0.55 C ATOM 96 CG TYR A 11 -9.958 4.581 3.912 1.00 0.60 C ATOM 97 CD1 TYR A 11 -10.572 3.596 3.114 1.00 0.60 C ATOM 98 CD2 TYR A 11 -9.233 5.621 3.297 1.00 0.74 C ATOM 99 CE1 TYR A 11 -10.433 3.636 1.715 1.00 0.74 C ATOM 100 CE2 TYR A 11 -9.105 5.664 1.899 1.00 0.89 C ATOM 101 CZ TYR A 11 -9.699 4.667 1.107 1.00 0.90 C ATOM 102 OH TYR A 11 -9.580 4.707 -0.248 1.00 1.14 O ATOM 0 H TYR A 11 -9.172 4.088 7.724 1.00 0.50 H new ATOM 0 HA TYR A 11 -9.962 2.302 5.794 1.00 0.46 H new ATOM 0 HB2 TYR A 11 -10.915 4.468 5.820 1.00 0.55 H new ATOM 0 HB3 TYR A 11 -9.355 5.265 5.845 1.00 0.55 H new ATOM 0 HD1 TYR A 11 -11.150 2.810 3.577 1.00 0.60 H new ATOM 0 HD2 TYR A 11 -8.774 6.388 3.903 1.00 0.74 H new ATOM 0 HE1 TYR A 11 -10.892 2.871 1.106 1.00 0.74 H new ATOM 0 HE2 TYR A 11 -8.550 6.464 1.432 1.00 0.89 H new ATOM 0 HH TYR A 11 -8.916 5.383 -0.498 1.00 1.14 H new ATOM 112 N GLN A 12 -7.006 3.629 5.089 1.00 0.29 N ATOM 113 CA GLN A 12 -5.813 3.503 4.287 1.00 0.23 C ATOM 114 C GLN A 12 -5.230 2.095 4.468 1.00 0.22 C ATOM 115 O GLN A 12 -4.977 1.391 3.492 1.00 0.25 O ATOM 116 CB GLN A 12 -4.845 4.607 4.722 1.00 0.23 C ATOM 117 CG GLN A 12 -5.293 5.990 4.221 1.00 0.29 C ATOM 118 CD GLN A 12 -4.209 7.049 4.429 1.00 0.35 C ATOM 119 OE1 GLN A 12 -3.402 6.930 5.347 1.00 0.58 O ATOM 120 NE2 GLN A 12 -4.190 8.076 3.580 1.00 0.35 N ATOM 0 H GLN A 12 -6.982 4.417 5.736 1.00 0.29 H new ATOM 0 HA GLN A 12 -6.019 3.624 3.223 1.00 0.23 H new ATOM 0 HB2 GLN A 12 -4.774 4.620 5.810 1.00 0.23 H new ATOM 0 HB3 GLN A 12 -3.848 4.387 4.340 1.00 0.23 H new ATOM 0 HG2 GLN A 12 -5.543 5.929 3.162 1.00 0.29 H new ATOM 0 HG3 GLN A 12 -6.200 6.290 4.746 1.00 0.29 H new ATOM 0 HE21 GLN A 12 -4.881 8.132 2.832 1.00 0.35 H new ATOM 0 HE22 GLN A 12 -3.484 8.806 3.678 1.00 0.35 H new ATOM 129 N THR A 13 -5.069 1.670 5.723 1.00 0.24 N ATOM 130 CA THR A 13 -4.601 0.331 6.059 1.00 0.28 C ATOM 131 C THR A 13 -5.493 -0.744 5.423 1.00 0.28 C ATOM 132 O THR A 13 -4.982 -1.681 4.817 1.00 0.31 O ATOM 133 CB THR A 13 -4.491 0.179 7.584 1.00 0.37 C ATOM 134 OG1 THR A 13 -3.691 1.223 8.105 1.00 0.45 O ATOM 135 CG2 THR A 13 -3.833 -1.149 7.967 1.00 0.42 C ATOM 0 H THR A 13 -5.262 2.252 6.538 1.00 0.24 H new ATOM 0 HA THR A 13 -3.604 0.188 5.642 1.00 0.28 H new ATOM 0 HB THR A 13 -5.501 0.213 7.993 1.00 0.37 H new ATOM 0 HG1 THR A 13 -4.223 2.044 8.165 1.00 0.45 H new ATOM 0 HG21 THR A 13 -3.771 -1.224 9.053 1.00 0.42 H new ATOM 0 HG22 THR A 13 -4.429 -1.975 7.579 1.00 0.42 H new ATOM 0 HG23 THR A 13 -2.830 -1.194 7.542 1.00 0.42 H new ATOM 143 N LEU A 14 -6.820 -0.626 5.536 1.00 0.34 N ATOM 144 CA LEU A 14 -7.762 -1.561 4.947 1.00 0.41 C ATOM 145 C LEU A 14 -7.515 -1.667 3.438 1.00 0.38 C ATOM 146 O LEU A 14 -7.410 -2.760 2.876 1.00 0.41 O ATOM 147 CB LEU A 14 -9.185 -1.041 5.220 1.00 0.49 C ATOM 148 CG LEU A 14 -9.964 -1.766 6.324 1.00 0.85 C ATOM 149 CD1 LEU A 14 -11.348 -1.117 6.450 1.00 0.86 C ATOM 150 CD2 LEU A 14 -10.155 -3.263 6.043 1.00 1.30 C ATOM 0 H LEU A 14 -7.268 0.134 6.047 1.00 0.34 H new ATOM 0 HA LEU A 14 -7.638 -2.552 5.383 1.00 0.41 H new ATOM 0 HB2 LEU A 14 -9.121 0.015 5.481 1.00 0.49 H new ATOM 0 HB3 LEU A 14 -9.758 -1.106 4.295 1.00 0.49 H new ATOM 0 HG LEU A 14 -9.384 -1.677 7.242 1.00 0.85 H new ATOM 0 HD11 LEU A 14 -11.916 -1.621 7.232 1.00 0.86 H new ATOM 0 HD12 LEU A 14 -11.234 -0.064 6.706 1.00 0.86 H new ATOM 0 HD13 LEU A 14 -11.879 -1.205 5.502 1.00 0.86 H new ATOM 0 HD21 LEU A 14 -10.713 -3.718 6.861 1.00 1.30 H new ATOM 0 HD22 LEU A 14 -10.707 -3.391 5.112 1.00 1.30 H new ATOM 0 HD23 LEU A 14 -9.181 -3.744 5.957 1.00 1.30 H new ATOM 162 N GLU A 15 -7.429 -0.509 2.783 1.00 0.39 N ATOM 163 CA GLU A 15 -7.275 -0.409 1.345 1.00 0.44 C ATOM 164 C GLU A 15 -5.968 -1.089 0.927 1.00 0.38 C ATOM 165 O GLU A 15 -5.953 -1.933 0.034 1.00 0.46 O ATOM 166 CB GLU A 15 -7.373 1.077 0.961 1.00 0.57 C ATOM 167 CG GLU A 15 -7.439 1.345 -0.550 1.00 0.81 C ATOM 168 CD GLU A 15 -8.547 0.553 -1.220 1.00 1.34 C ATOM 169 OE1 GLU A 15 -9.661 0.459 -0.655 1.00 2.60 O ATOM 170 OE2 GLU A 15 -8.247 -0.145 -2.212 1.00 2.14 O ATOM 0 H GLU A 15 -7.466 0.396 3.251 1.00 0.39 H new ATOM 0 HA GLU A 15 -8.063 -0.932 0.804 1.00 0.44 H new ATOM 0 HB2 GLU A 15 -8.260 1.502 1.431 1.00 0.57 H new ATOM 0 HB3 GLU A 15 -6.511 1.602 1.372 1.00 0.57 H new ATOM 0 HG2 GLU A 15 -7.599 2.409 -0.723 1.00 0.81 H new ATOM 0 HG3 GLU A 15 -6.483 1.088 -1.006 1.00 0.81 H new ATOM 177 N LEU A 16 -4.882 -0.790 1.638 1.00 0.32 N ATOM 178 CA LEU A 16 -3.603 -1.450 1.487 1.00 0.34 C ATOM 179 C LEU A 16 -3.723 -2.957 1.637 1.00 0.33 C ATOM 180 O LEU A 16 -3.121 -3.702 0.869 1.00 0.31 O ATOM 181 CB LEU A 16 -2.651 -0.916 2.554 1.00 0.33 C ATOM 182 CG LEU A 16 -2.106 0.448 2.164 1.00 0.37 C ATOM 183 CD1 LEU A 16 -1.626 1.189 3.409 1.00 0.37 C ATOM 184 CD2 LEU A 16 -0.940 0.263 1.193 1.00 0.44 C ATOM 0 H LEU A 16 -4.876 -0.061 2.352 1.00 0.32 H new ATOM 0 HA LEU A 16 -3.226 -1.243 0.485 1.00 0.34 H new ATOM 0 HB2 LEU A 16 -3.172 -0.844 3.508 1.00 0.33 H new ATOM 0 HB3 LEU A 16 -1.826 -1.615 2.693 1.00 0.33 H new ATOM 0 HG LEU A 16 -2.893 1.031 1.686 1.00 0.37 H new ATOM 0 HD11 LEU A 16 -1.236 2.166 3.123 1.00 0.37 H new ATOM 0 HD12 LEU A 16 -2.460 1.318 4.099 1.00 0.37 H new ATOM 0 HD13 LEU A 16 -0.839 0.612 3.895 1.00 0.37 H new ATOM 0 HD21 LEU A 16 -0.545 1.238 0.909 1.00 0.44 H new ATOM 0 HD22 LEU A 16 -0.155 -0.321 1.674 1.00 0.44 H new ATOM 0 HD23 LEU A 16 -1.288 -0.261 0.302 1.00 0.44 H new ATOM 196 N GLU A 17 -4.471 -3.414 2.638 1.00 0.35 N ATOM 197 CA GLU A 17 -4.610 -4.825 2.920 1.00 0.35 C ATOM 198 C GLU A 17 -5.277 -5.493 1.710 1.00 0.36 C ATOM 199 O GLU A 17 -4.783 -6.510 1.221 1.00 0.38 O ATOM 200 CB GLU A 17 -5.378 -4.971 4.245 1.00 0.53 C ATOM 201 CG GLU A 17 -4.609 -5.785 5.302 1.00 0.74 C ATOM 202 CD GLU A 17 -5.170 -7.177 5.555 1.00 1.25 C ATOM 203 OE1 GLU A 17 -6.402 -7.341 5.458 1.00 2.56 O ATOM 204 OE2 GLU A 17 -4.328 -8.050 5.870 1.00 2.17 O ATOM 0 H GLU A 17 -4.995 -2.810 3.272 1.00 0.35 H new ATOM 0 HA GLU A 17 -3.656 -5.333 3.059 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -5.594 -3.980 4.644 1.00 0.53 H new ATOM 0 HB3 GLU A 17 -6.337 -5.452 4.051 1.00 0.53 H new ATOM 0 HG2 GLU A 17 -3.570 -5.877 4.986 1.00 0.74 H new ATOM 0 HG3 GLU A 17 -4.609 -5.231 6.240 1.00 0.74 H new ATOM 211 N LYS A 18 -6.325 -4.874 1.150 1.00 0.44 N ATOM 212 CA LYS A 18 -6.876 -5.326 -0.126 1.00 0.53 C ATOM 213 C LYS A 18 -5.791 -5.333 -1.202 1.00 0.50 C ATOM 214 O LYS A 18 -5.627 -6.343 -1.884 1.00 0.67 O ATOM 215 CB LYS A 18 -8.050 -4.450 -0.594 1.00 0.71 C ATOM 216 CG LYS A 18 -8.761 -5.041 -1.830 1.00 0.90 C ATOM 217 CD LYS A 18 -9.485 -4.015 -2.722 1.00 1.76 C ATOM 218 CE LYS A 18 -10.460 -3.069 -2.004 1.00 2.22 C ATOM 219 NZ LYS A 18 -9.737 -2.025 -1.259 1.00 3.08 N ATOM 0 H LYS A 18 -6.801 -4.069 1.558 1.00 0.44 H new ATOM 0 HA LYS A 18 -7.250 -6.338 0.031 1.00 0.53 H new ATOM 0 HB2 LYS A 18 -8.768 -4.342 0.219 1.00 0.71 H new ATOM 0 HB3 LYS A 18 -7.684 -3.451 -0.830 1.00 0.71 H new ATOM 0 HG2 LYS A 18 -8.024 -5.569 -2.435 1.00 0.90 H new ATOM 0 HG3 LYS A 18 -9.486 -5.781 -1.493 1.00 0.90 H new ATOM 0 HD2 LYS A 18 -8.734 -3.412 -3.232 1.00 1.76 H new ATOM 0 HD3 LYS A 18 -10.035 -4.556 -3.492 1.00 1.76 H new ATOM 0 HE2 LYS A 18 -11.124 -2.605 -2.733 1.00 2.22 H new ATOM 0 HE3 LYS A 18 -11.087 -3.640 -1.319 1.00 2.22 H new ATOM 0 HZ1 LYS A 18 -10.330 -1.173 -1.191 1.00 3.08 H new ATOM 0 HZ2 LYS A 18 -9.516 -2.371 -0.303 1.00 3.08 H new ATOM 0 HZ3 LYS A 18 -8.854 -1.793 -1.756 1.00 3.08 H new ATOM 233 N GLU A 19 -5.072 -4.221 -1.388 1.00 0.45 N ATOM 234 CA GLU A 19 -4.094 -4.144 -2.468 1.00 0.58 C ATOM 235 C GLU A 19 -3.013 -5.218 -2.299 1.00 0.70 C ATOM 236 O GLU A 19 -2.483 -5.715 -3.289 1.00 1.18 O ATOM 237 CB GLU A 19 -3.530 -2.724 -2.576 1.00 0.77 C ATOM 238 CG GLU A 19 -4.582 -1.787 -3.195 1.00 2.13 C ATOM 239 CD GLU A 19 -4.586 -1.852 -4.718 1.00 1.96 C ATOM 240 OE1 GLU A 19 -3.624 -1.356 -5.343 1.00 2.32 O ATOM 241 OE2 GLU A 19 -5.576 -2.366 -5.282 1.00 2.73 O ATOM 0 H GLU A 19 -5.148 -3.380 -0.816 1.00 0.45 H new ATOM 0 HA GLU A 19 -4.585 -4.356 -3.418 1.00 0.58 H new ATOM 0 HB2 GLU A 19 -3.244 -2.361 -1.589 1.00 0.77 H new ATOM 0 HB3 GLU A 19 -2.628 -2.727 -3.188 1.00 0.77 H new ATOM 0 HG2 GLU A 19 -5.570 -2.054 -2.819 1.00 2.13 H new ATOM 0 HG3 GLU A 19 -4.386 -0.763 -2.877 1.00 2.13 H new ATOM 248 N PHE A 20 -2.718 -5.603 -1.056 1.00 0.49 N ATOM 249 CA PHE A 20 -1.813 -6.689 -0.718 1.00 0.53 C ATOM 250 C PHE A 20 -2.412 -8.054 -1.056 1.00 0.57 C ATOM 251 O PHE A 20 -1.731 -8.961 -1.535 1.00 0.63 O ATOM 252 CB PHE A 20 -1.480 -6.638 0.768 1.00 0.54 C ATOM 253 CG PHE A 20 -0.276 -7.480 1.121 1.00 0.62 C ATOM 254 CD1 PHE A 20 1.009 -6.927 0.997 1.00 0.82 C ATOM 255 CD2 PHE A 20 -0.418 -8.829 1.499 1.00 0.71 C ATOM 256 CE1 PHE A 20 2.123 -7.642 1.458 1.00 0.91 C ATOM 257 CE2 PHE A 20 0.683 -9.517 2.035 1.00 0.75 C ATOM 258 CZ PHE A 20 1.936 -8.884 2.087 1.00 0.82 C ATOM 0 H PHE A 20 -3.118 -5.149 -0.235 1.00 0.49 H new ATOM 0 HA PHE A 20 -0.908 -6.561 -1.311 1.00 0.53 H new ATOM 0 HB2 PHE A 20 -1.295 -5.604 1.060 1.00 0.54 H new ATOM 0 HB3 PHE A 20 -2.341 -6.982 1.342 1.00 0.54 H new ATOM 0 HD1 PHE A 20 1.138 -5.953 0.548 1.00 0.82 H new ATOM 0 HD2 PHE A 20 -1.367 -9.331 1.378 1.00 0.71 H new ATOM 0 HE1 PHE A 20 3.118 -7.241 1.331 1.00 0.91 H new ATOM 0 HE2 PHE A 20 0.567 -10.525 2.404 1.00 0.75 H new ATOM 0 HZ PHE A 20 2.756 -9.353 2.611 1.00 0.82 H new ATOM 268 N HIS A 21 -3.688 -8.256 -0.732 1.00 0.61 N ATOM 269 CA HIS A 21 -4.363 -9.505 -1.044 1.00 0.72 C ATOM 270 C HIS A 21 -4.360 -9.683 -2.560 1.00 0.83 C ATOM 271 O HIS A 21 -3.899 -10.702 -3.072 1.00 1.24 O ATOM 272 CB HIS A 21 -5.765 -9.523 -0.416 1.00 1.00 C ATOM 273 CG HIS A 21 -5.742 -9.491 1.097 1.00 1.60 C ATOM 274 ND1 HIS A 21 -6.831 -9.438 1.938 1.00 2.94 N ATOM 275 CD2 HIS A 21 -4.626 -9.538 1.889 1.00 3.15 C ATOM 276 CE1 HIS A 21 -6.367 -9.461 3.203 1.00 3.90 C ATOM 277 NE2 HIS A 21 -5.025 -9.531 3.221 1.00 4.18 N ATOM 0 H HIS A 21 -4.271 -7.569 -0.254 1.00 0.61 H new ATOM 0 HA HIS A 21 -3.842 -10.359 -0.612 1.00 0.72 H new ATOM 0 HB2 HIS A 21 -6.331 -8.667 -0.782 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -6.292 -10.418 -0.746 1.00 1.00 H new ATOM 0 HD1 HIS A 21 -7.810 -9.390 1.655 1.00 2.94 H new ATOM 0 HD2 HIS A 21 -3.605 -9.574 1.538 1.00 3.15 H new ATOM 0 HE1 HIS A 21 -6.990 -9.428 4.084 1.00 3.90 H new ATOM 285 N PHE A 22 -4.772 -8.635 -3.268 1.00 0.77 N ATOM 286 CA PHE A 22 -4.769 -8.528 -4.716 1.00 0.96 C ATOM 287 C PHE A 22 -3.369 -8.806 -5.285 1.00 0.90 C ATOM 288 O PHE A 22 -3.168 -9.783 -6.005 1.00 1.11 O ATOM 289 CB PHE A 22 -5.291 -7.122 -5.049 1.00 1.06 C ATOM 290 CG PHE A 22 -5.312 -6.705 -6.503 1.00 1.37 C ATOM 291 CD1 PHE A 22 -5.773 -7.587 -7.498 1.00 1.81 C ATOM 292 CD2 PHE A 22 -5.036 -5.364 -6.833 1.00 1.60 C ATOM 293 CE1 PHE A 22 -5.918 -7.138 -8.822 1.00 2.10 C ATOM 294 CE2 PHE A 22 -5.188 -4.915 -8.154 1.00 1.95 C ATOM 295 CZ PHE A 22 -5.620 -5.805 -9.153 1.00 2.05 C ATOM 0 H PHE A 22 -5.136 -7.795 -2.819 1.00 0.77 H new ATOM 0 HA PHE A 22 -5.413 -9.275 -5.180 1.00 0.96 H new ATOM 0 HB2 PHE A 22 -6.307 -7.041 -4.662 1.00 1.06 H new ATOM 0 HB3 PHE A 22 -4.684 -6.401 -4.502 1.00 1.06 H new ATOM 0 HD1 PHE A 22 -6.015 -8.608 -7.244 1.00 1.81 H new ATOM 0 HD2 PHE A 22 -4.706 -4.678 -6.066 1.00 1.60 H new ATOM 0 HE1 PHE A 22 -6.259 -7.819 -9.587 1.00 2.10 H new ATOM 0 HE2 PHE A 22 -4.973 -3.886 -8.403 1.00 1.95 H new ATOM 0 HZ PHE A 22 -5.723 -5.465 -10.173 1.00 2.05 H new ATOM 305 N ASN A 23 -2.382 -7.981 -4.930 1.00 0.83 N ATOM 306 CA ASN A 23 -1.022 -8.029 -5.462 1.00 0.94 C ATOM 307 C ASN A 23 -0.006 -8.118 -4.317 1.00 0.85 C ATOM 308 O ASN A 23 -0.186 -7.487 -3.286 1.00 1.14 O ATOM 309 CB ASN A 23 -0.767 -6.774 -6.315 1.00 1.33 C ATOM 310 CG ASN A 23 0.687 -6.341 -6.180 1.00 1.69 C ATOM 311 OD1 ASN A 23 1.565 -6.824 -6.886 1.00 2.35 O ATOM 312 ND2 ASN A 23 0.968 -5.552 -5.150 1.00 1.59 N ATOM 0 H ASN A 23 -2.513 -7.239 -4.243 1.00 0.83 H new ATOM 0 HA ASN A 23 -0.907 -8.915 -6.086 1.00 0.94 H new ATOM 0 HB2 ASN A 23 -0.998 -6.981 -7.360 1.00 1.33 H new ATOM 0 HB3 ASN A 23 -1.427 -5.967 -5.996 1.00 1.33 H new ATOM 0 HD21 ASN A 23 1.938 -5.332 -4.926 1.00 1.59 H new ATOM 0 HD22 ASN A 23 0.213 -5.166 -4.582 1.00 1.59 H new ATOM 319 N ARG A 24 1.115 -8.818 -4.521 1.00 0.83 N ATOM 320 CA ARG A 24 2.191 -8.857 -3.539 1.00 0.93 C ATOM 321 C ARG A 24 3.104 -7.616 -3.560 1.00 0.94 C ATOM 322 O ARG A 24 3.518 -7.184 -2.489 1.00 1.18 O ATOM 323 CB ARG A 24 3.032 -10.129 -3.710 1.00 1.13 C ATOM 324 CG ARG A 24 2.746 -11.248 -2.697 1.00 1.44 C ATOM 325 CD ARG A 24 1.917 -12.407 -3.274 1.00 1.81 C ATOM 326 NE ARG A 24 0.686 -11.967 -3.949 1.00 2.77 N ATOM 327 CZ ARG A 24 -0.371 -11.398 -3.353 1.00 3.52 C ATOM 328 NH1 ARG A 24 -0.371 -11.188 -2.037 1.00 3.46 N ATOM 329 NH2 ARG A 24 -1.423 -11.028 -4.082 1.00 5.23 N ATOM 0 H ARG A 24 1.296 -9.365 -5.362 1.00 0.83 H new ATOM 0 HA ARG A 24 1.701 -8.861 -2.565 1.00 0.93 H new ATOM 0 HB2 ARG A 24 2.868 -10.520 -4.714 1.00 1.13 H new ATOM 0 HB3 ARG A 24 4.086 -9.860 -3.641 1.00 1.13 H new ATOM 0 HG2 ARG A 24 3.693 -11.640 -2.325 1.00 1.44 H new ATOM 0 HG3 ARG A 24 2.218 -10.826 -1.842 1.00 1.44 H new ATOM 0 HD2 ARG A 24 2.530 -12.965 -3.981 1.00 1.81 H new ATOM 0 HD3 ARG A 24 1.655 -13.093 -2.468 1.00 1.81 H new ATOM 0 HE ARG A 24 0.632 -12.107 -4.958 1.00 2.77 H new ATOM 0 HH11 ARG A 24 0.437 -11.461 -1.477 1.00 3.46 H new ATOM 0 HH12 ARG A 24 -1.179 -10.754 -1.590 1.00 3.46 H new ATOM 0 HH21 ARG A 24 -1.423 -11.178 -5.091 1.00 5.23 H new ATOM 0 HH22 ARG A 24 -2.229 -10.595 -3.631 1.00 5.23 H new ATOM 343 N TYR A 25 3.495 -7.077 -4.727 1.00 1.04 N ATOM 344 CA TYR A 25 4.491 -6.014 -4.819 1.00 1.40 C ATOM 345 C TYR A 25 4.106 -4.970 -5.873 1.00 1.31 C ATOM 346 O TYR A 25 4.119 -5.252 -7.067 1.00 1.82 O ATOM 347 CB TYR A 25 5.826 -6.645 -5.214 1.00 2.03 C ATOM 348 CG TYR A 25 6.541 -7.405 -4.113 1.00 2.50 C ATOM 349 CD1 TYR A 25 7.169 -6.699 -3.071 1.00 2.89 C ATOM 350 CD2 TYR A 25 6.666 -8.805 -4.182 1.00 2.80 C ATOM 351 CE1 TYR A 25 7.936 -7.386 -2.114 1.00 3.31 C ATOM 352 CE2 TYR A 25 7.418 -9.495 -3.215 1.00 3.24 C ATOM 353 CZ TYR A 25 8.070 -8.782 -2.194 1.00 3.40 C ATOM 354 OH TYR A 25 8.771 -9.447 -1.224 1.00 3.85 O ATOM 0 H TYR A 25 3.124 -7.372 -5.630 1.00 1.04 H new ATOM 0 HA TYR A 25 4.557 -5.511 -3.854 1.00 1.40 H new ATOM 0 HB2 TYR A 25 5.654 -7.325 -6.048 1.00 2.03 H new ATOM 0 HB3 TYR A 25 6.487 -5.858 -5.576 1.00 2.03 H new ATOM 0 HD1 TYR A 25 7.062 -5.626 -3.006 1.00 2.89 H new ATOM 0 HD2 TYR A 25 6.183 -9.350 -4.979 1.00 2.80 H new ATOM 0 HE1 TYR A 25 8.422 -6.841 -1.318 1.00 3.31 H new ATOM 0 HE2 TYR A 25 7.495 -10.571 -3.257 1.00 3.24 H new ATOM 0 HH TYR A 25 8.772 -10.407 -1.421 1.00 3.85 H new ATOM 364 N LEU A 26 3.815 -3.742 -5.435 1.00 1.33 N ATOM 365 CA LEU A 26 3.334 -2.682 -6.305 1.00 1.14 C ATOM 366 C LEU A 26 4.482 -1.896 -6.940 1.00 1.68 C ATOM 367 O LEU A 26 5.280 -1.276 -6.223 1.00 2.35 O ATOM 368 CB LEU A 26 2.448 -1.712 -5.517 1.00 1.18 C ATOM 369 CG LEU A 26 1.061 -2.267 -5.172 1.00 1.23 C ATOM 370 CD1 LEU A 26 0.281 -1.149 -4.488 1.00 2.09 C ATOM 371 CD2 LEU A 26 0.263 -2.706 -6.407 1.00 1.28 C ATOM 0 H LEU A 26 3.909 -3.460 -4.459 1.00 1.33 H new ATOM 0 HA LEU A 26 2.760 -3.158 -7.100 1.00 1.14 H new ATOM 0 HB2 LEU A 26 2.958 -1.440 -4.593 1.00 1.18 H new ATOM 0 HB3 LEU A 26 2.327 -0.796 -6.096 1.00 1.18 H new ATOM 0 HG LEU A 26 1.199 -3.145 -4.541 1.00 1.23 H new ATOM 0 HD11 LEU A 26 -0.715 -1.507 -4.227 1.00 2.09 H new ATOM 0 HD12 LEU A 26 0.805 -0.841 -3.583 1.00 2.09 H new ATOM 0 HD13 LEU A 26 0.195 -0.299 -5.165 1.00 2.09 H new ATOM 0 HD21 LEU A 26 -0.709 -3.089 -6.095 1.00 1.28 H new ATOM 0 HD22 LEU A 26 0.121 -1.853 -7.070 1.00 1.28 H new ATOM 0 HD23 LEU A 26 0.809 -3.488 -6.934 1.00 1.28 H new ATOM 383 N THR A 27 4.513 -1.861 -8.277 1.00 1.69 N ATOM 384 CA THR A 27 5.324 -0.918 -9.037 1.00 2.13 C ATOM 385 C THR A 27 4.660 0.465 -9.050 1.00 1.71 C ATOM 386 O THR A 27 3.510 0.625 -8.636 1.00 2.08 O ATOM 387 CB THR A 27 5.612 -1.447 -10.451 1.00 2.66 C ATOM 388 OG1 THR A 27 6.509 -0.558 -11.091 1.00 3.71 O ATOM 389 CG2 THR A 27 4.349 -1.595 -11.310 1.00 2.32 C ATOM 0 H THR A 27 3.969 -2.495 -8.862 1.00 1.69 H new ATOM 0 HA THR A 27 6.291 -0.810 -8.546 1.00 2.13 H new ATOM 0 HB THR A 27 6.041 -2.444 -10.347 1.00 2.66 H new ATOM 0 HG1 THR A 27 6.704 -0.884 -11.995 1.00 3.71 H new ATOM 0 HG21 THR A 27 4.621 -1.972 -12.296 1.00 2.32 H new ATOM 0 HG22 THR A 27 3.663 -2.294 -10.831 1.00 2.32 H new ATOM 0 HG23 THR A 27 3.864 -0.624 -11.414 1.00 2.32 H new ATOM 397 N ARG A 28 5.411 1.472 -9.507 1.00 1.74 N ATOM 398 CA ARG A 28 5.093 2.881 -9.313 1.00 1.72 C ATOM 399 C ARG A 28 3.717 3.270 -9.858 1.00 1.16 C ATOM 400 O ARG A 28 3.029 4.081 -9.247 1.00 1.15 O ATOM 401 CB ARG A 28 6.204 3.781 -9.876 1.00 2.39 C ATOM 402 CG ARG A 28 5.878 5.258 -9.598 1.00 3.32 C ATOM 403 CD ARG A 28 7.121 6.152 -9.546 1.00 4.10 C ATOM 404 NE ARG A 28 7.834 6.195 -10.832 1.00 3.82 N ATOM 405 CZ ARG A 28 8.920 6.951 -11.067 1.00 4.63 C ATOM 406 NH1 ARG A 28 9.422 7.709 -10.085 1.00 5.63 N ATOM 407 NH2 ARG A 28 9.495 6.946 -12.274 1.00 5.13 N ATOM 0 H ARG A 28 6.273 1.322 -10.032 1.00 1.74 H new ATOM 0 HA ARG A 28 5.040 3.041 -8.236 1.00 1.72 H new ATOM 0 HB2 ARG A 28 7.160 3.520 -9.422 1.00 2.39 H new ATOM 0 HB3 ARG A 28 6.306 3.619 -10.949 1.00 2.39 H new ATOM 0 HG2 ARG A 28 5.206 5.627 -10.373 1.00 3.32 H new ATOM 0 HG3 ARG A 28 5.345 5.333 -8.650 1.00 3.32 H new ATOM 0 HD2 ARG A 28 6.827 7.163 -9.263 1.00 4.10 H new ATOM 0 HD3 ARG A 28 7.796 5.787 -8.771 1.00 4.10 H new ATOM 0 HE ARG A 28 7.482 5.614 -11.593 1.00 3.82 H new ATOM 0 HH11 ARG A 28 8.981 7.710 -9.165 1.00 5.63 H new ATOM 0 HH12 ARG A 28 10.246 8.285 -10.256 1.00 5.63 H new ATOM 0 HH21 ARG A 28 9.110 6.367 -13.020 1.00 5.13 H new ATOM 0 HH22 ARG A 28 10.319 7.521 -12.449 1.00 5.13 H new ATOM 421 N ARG A 29 3.316 2.726 -11.006 1.00 0.97 N ATOM 422 CA ARG A 29 2.132 3.208 -11.709 1.00 0.69 C ATOM 423 C ARG A 29 0.876 2.976 -10.864 1.00 0.55 C ATOM 424 O ARG A 29 0.119 3.909 -10.600 1.00 0.68 O ATOM 425 CB ARG A 29 2.081 2.549 -13.096 1.00 1.14 C ATOM 426 CG ARG A 29 1.242 3.303 -14.141 1.00 1.53 C ATOM 427 CD ARG A 29 -0.215 2.820 -14.275 1.00 1.99 C ATOM 428 NE ARG A 29 -1.208 3.710 -13.650 1.00 2.14 N ATOM 429 CZ ARG A 29 -1.574 4.923 -14.091 1.00 2.31 C ATOM 430 NH1 ARG A 29 -0.868 5.542 -15.043 1.00 3.09 N ATOM 431 NH2 ARG A 29 -2.668 5.492 -13.585 1.00 3.19 N ATOM 0 H ARG A 29 3.794 1.952 -11.467 1.00 0.97 H new ATOM 0 HA ARG A 29 2.181 4.286 -11.864 1.00 0.69 H new ATOM 0 HB2 ARG A 29 3.099 2.449 -13.472 1.00 1.14 H new ATOM 0 HB3 ARG A 29 1.681 1.541 -12.989 1.00 1.14 H new ATOM 0 HG2 ARG A 29 1.236 4.362 -13.885 1.00 1.53 H new ATOM 0 HG3 ARG A 29 1.730 3.212 -15.111 1.00 1.53 H new ATOM 0 HD2 ARG A 29 -0.454 2.714 -15.333 1.00 1.99 H new ATOM 0 HD3 ARG A 29 -0.300 1.829 -13.828 1.00 1.99 H new ATOM 0 HE ARG A 29 -1.661 3.372 -12.801 1.00 2.14 H new ATOM 0 HH11 ARG A 29 -0.043 5.092 -15.440 1.00 3.09 H new ATOM 0 HH12 ARG A 29 -1.154 6.464 -15.372 1.00 3.09 H new ATOM 0 HH21 ARG A 29 -3.213 5.006 -12.873 1.00 3.19 H new ATOM 0 HH22 ARG A 29 -2.960 6.414 -13.909 1.00 3.19 H new ATOM 445 N ARG A 30 0.692 1.747 -10.375 1.00 0.58 N ATOM 446 CA ARG A 30 -0.354 1.458 -9.420 1.00 0.59 C ATOM 447 C ARG A 30 -0.015 2.111 -8.077 1.00 0.54 C ATOM 448 O ARG A 30 -0.905 2.654 -7.442 1.00 0.55 O ATOM 449 CB ARG A 30 -0.531 -0.059 -9.326 1.00 0.69 C ATOM 450 CG ARG A 30 -1.634 -0.474 -8.348 1.00 1.01 C ATOM 451 CD ARG A 30 -2.991 0.166 -8.663 1.00 1.33 C ATOM 452 NE ARG A 30 -4.064 -0.366 -7.814 1.00 1.28 N ATOM 453 CZ ARG A 30 -5.370 -0.151 -8.034 1.00 1.98 C ATOM 454 NH1 ARG A 30 -5.765 0.669 -9.017 1.00 3.00 N ATOM 455 NH2 ARG A 30 -6.289 -0.758 -7.279 1.00 2.36 N ATOM 0 H ARG A 30 1.262 0.941 -10.632 1.00 0.58 H new ATOM 0 HA ARG A 30 -1.308 1.878 -9.740 1.00 0.59 H new ATOM 0 HB2 ARG A 30 -0.763 -0.454 -10.315 1.00 0.69 H new ATOM 0 HB3 ARG A 30 0.411 -0.510 -9.015 1.00 0.69 H new ATOM 0 HG2 ARG A 30 -1.738 -1.559 -8.366 1.00 1.01 H new ATOM 0 HG3 ARG A 30 -1.336 -0.199 -7.336 1.00 1.01 H new ATOM 0 HD2 ARG A 30 -2.923 1.245 -8.526 1.00 1.33 H new ATOM 0 HD3 ARG A 30 -3.239 -0.007 -9.710 1.00 1.33 H new ATOM 0 HE ARG A 30 -3.801 -0.933 -7.008 1.00 1.28 H new ATOM 0 HH11 ARG A 30 -5.071 1.134 -9.603 1.00 3.00 H new ATOM 0 HH12 ARG A 30 -6.759 0.829 -9.179 1.00 3.00 H new ATOM 0 HH21 ARG A 30 -5.999 -1.388 -6.531 1.00 2.36 H new ATOM 0 HH22 ARG A 30 -7.281 -0.591 -7.450 1.00 2.36 H new ATOM 469 N ARG A 31 1.246 2.104 -7.628 1.00 0.58 N ATOM 470 CA ARG A 31 1.614 2.761 -6.374 1.00 0.70 C ATOM 471 C ARG A 31 1.108 4.203 -6.292 1.00 0.69 C ATOM 472 O ARG A 31 0.663 4.633 -5.234 1.00 0.74 O ATOM 473 CB ARG A 31 3.121 2.765 -6.195 1.00 0.93 C ATOM 474 CG ARG A 31 3.433 2.909 -4.706 1.00 1.42 C ATOM 475 CD ARG A 31 4.390 1.792 -4.316 1.00 1.06 C ATOM 476 NE ARG A 31 5.660 1.920 -5.054 1.00 2.11 N ATOM 477 CZ ARG A 31 6.413 3.034 -5.026 1.00 2.47 C ATOM 478 NH1 ARG A 31 6.421 3.814 -3.944 1.00 2.82 N ATOM 479 NH2 ARG A 31 7.124 3.386 -6.097 1.00 3.59 N ATOM 0 H ARG A 31 2.022 1.653 -8.113 1.00 0.58 H new ATOM 0 HA ARG A 31 1.138 2.187 -5.579 1.00 0.70 H new ATOM 0 HB2 ARG A 31 3.551 1.842 -6.584 1.00 0.93 H new ATOM 0 HB3 ARG A 31 3.567 3.586 -6.756 1.00 0.93 H new ATOM 0 HG2 ARG A 31 3.880 3.882 -4.503 1.00 1.42 H new ATOM 0 HG3 ARG A 31 2.518 2.849 -4.117 1.00 1.42 H new ATOM 0 HD2 ARG A 31 4.581 1.826 -3.243 1.00 1.06 H new ATOM 0 HD3 ARG A 31 3.935 0.824 -4.528 1.00 1.06 H new ATOM 0 HE ARG A 31 5.982 1.128 -5.611 1.00 2.11 H new ATOM 0 HH11 ARG A 31 5.854 3.567 -3.133 1.00 2.82 H new ATOM 0 HH12 ARG A 31 6.994 4.658 -3.928 1.00 2.82 H new ATOM 0 HH21 ARG A 31 7.097 2.810 -6.939 1.00 3.59 H new ATOM 0 HH22 ARG A 31 7.695 4.231 -6.075 1.00 3.59 H new ATOM 493 N ILE A 32 1.186 4.962 -7.385 1.00 0.70 N ATOM 494 CA ILE A 32 0.631 6.305 -7.413 1.00 0.74 C ATOM 495 C ILE A 32 -0.878 6.245 -7.209 1.00 0.71 C ATOM 496 O ILE A 32 -1.424 6.941 -6.360 1.00 0.75 O ATOM 497 CB ILE A 32 1.038 7.014 -8.717 1.00 0.79 C ATOM 498 CG1 ILE A 32 2.437 7.641 -8.573 1.00 0.93 C ATOM 499 CG2 ILE A 32 0.005 8.057 -9.160 1.00 0.91 C ATOM 500 CD1 ILE A 32 2.500 8.813 -7.582 1.00 1.09 C ATOM 0 H ILE A 32 1.627 4.667 -8.256 1.00 0.70 H new ATOM 0 HA ILE A 32 1.037 6.898 -6.594 1.00 0.74 H new ATOM 0 HB ILE A 32 1.074 6.259 -9.502 1.00 0.79 H new ATOM 0 HG12 ILE A 32 3.138 6.870 -8.252 1.00 0.93 H new ATOM 0 HG13 ILE A 32 2.770 7.988 -9.551 1.00 0.93 H new ATOM 0 HG21 ILE A 32 0.338 8.529 -10.084 1.00 0.91 H new ATOM 0 HG22 ILE A 32 -0.956 7.570 -9.327 1.00 0.91 H new ATOM 0 HG23 ILE A 32 -0.103 8.815 -8.384 1.00 0.91 H new ATOM 0 HD11 ILE A 32 3.519 9.198 -7.538 1.00 1.09 H new ATOM 0 HD12 ILE A 32 1.826 9.604 -7.911 1.00 1.09 H new ATOM 0 HD13 ILE A 32 2.200 8.469 -6.592 1.00 1.09 H new ATOM 512 N GLU A 33 -1.558 5.411 -7.986 1.00 0.66 N ATOM 513 CA GLU A 33 -2.988 5.255 -7.925 1.00 0.66 C ATOM 514 C GLU A 33 -3.451 4.900 -6.513 1.00 0.62 C ATOM 515 O GLU A 33 -4.317 5.580 -5.969 1.00 0.61 O ATOM 516 CB GLU A 33 -3.310 4.094 -8.870 1.00 0.64 C ATOM 517 CG GLU A 33 -3.659 4.518 -10.282 1.00 0.80 C ATOM 518 CD GLU A 33 -3.867 3.279 -11.142 1.00 2.16 C ATOM 519 OE1 GLU A 33 -4.365 2.262 -10.605 1.00 3.45 O ATOM 520 OE2 GLU A 33 -3.461 3.364 -12.320 1.00 3.27 O ATOM 0 H GLU A 33 -1.113 4.817 -8.686 1.00 0.66 H new ATOM 0 HA GLU A 33 -3.492 6.181 -8.203 1.00 0.66 H new ATOM 0 HB2 GLU A 33 -2.453 3.422 -8.906 1.00 0.64 H new ATOM 0 HB3 GLU A 33 -4.143 3.525 -8.457 1.00 0.64 H new ATOM 0 HG2 GLU A 33 -4.562 5.128 -10.278 1.00 0.80 H new ATOM 0 HG3 GLU A 33 -2.861 5.133 -10.697 1.00 0.80 H new ATOM 527 N ILE A 34 -2.893 3.849 -5.902 1.00 0.64 N ATOM 528 CA ILE A 34 -3.227 3.529 -4.530 1.00 0.63 C ATOM 529 C ILE A 34 -2.845 4.726 -3.665 1.00 0.57 C ATOM 530 O ILE A 34 -3.646 5.150 -2.840 1.00 0.57 O ATOM 531 CB ILE A 34 -2.630 2.187 -4.056 1.00 0.67 C ATOM 532 CG1 ILE A 34 -2.484 2.156 -2.533 1.00 0.75 C ATOM 533 CG2 ILE A 34 -1.260 1.875 -4.628 1.00 0.65 C ATOM 534 CD1 ILE A 34 -2.166 0.763 -1.983 1.00 1.04 C ATOM 0 H ILE A 34 -2.219 3.220 -6.337 1.00 0.64 H new ATOM 0 HA ILE A 34 -4.300 3.361 -4.439 1.00 0.63 H new ATOM 0 HB ILE A 34 -3.339 1.441 -4.416 1.00 0.67 H new ATOM 0 HG12 ILE A 34 -1.693 2.845 -2.237 1.00 0.75 H new ATOM 0 HG13 ILE A 34 -3.407 2.516 -2.079 1.00 0.75 H new ATOM 0 HG21 ILE A 34 -0.915 0.915 -4.243 1.00 0.65 H new ATOM 0 HG22 ILE A 34 -1.321 1.829 -5.715 1.00 0.65 H new ATOM 0 HG23 ILE A 34 -0.558 2.656 -4.337 1.00 0.65 H new ATOM 0 HD11 ILE A 34 -2.076 0.812 -0.898 1.00 1.04 H new ATOM 0 HD12 ILE A 34 -2.968 0.075 -2.250 1.00 1.04 H new ATOM 0 HD13 ILE A 34 -1.227 0.409 -2.410 1.00 1.04 H new ATOM 546 N ALA A 35 -1.662 5.319 -3.865 1.00 0.55 N ATOM 547 CA ALA A 35 -1.283 6.477 -3.082 1.00 0.55 C ATOM 548 C ALA A 35 -2.304 7.599 -3.198 1.00 0.56 C ATOM 549 O ALA A 35 -2.448 8.312 -2.221 1.00 0.56 O ATOM 550 CB ALA A 35 0.127 6.969 -3.417 1.00 0.60 C ATOM 0 H ALA A 35 -0.970 5.016 -4.551 1.00 0.55 H new ATOM 0 HA ALA A 35 -1.269 6.154 -2.041 1.00 0.55 H new ATOM 0 HB1 ALA A 35 0.364 7.838 -2.804 1.00 0.60 H new ATOM 0 HB2 ALA A 35 0.847 6.176 -3.215 1.00 0.60 H new ATOM 0 HB3 ALA A 35 0.176 7.244 -4.471 1.00 0.60 H new ATOM 556 N HIS A 36 -3.031 7.741 -4.311 1.00 0.73 N ATOM 557 CA HIS A 36 -4.151 8.677 -4.438 1.00 0.81 C ATOM 558 C HIS A 36 -5.379 8.167 -3.696 1.00 0.79 C ATOM 559 O HIS A 36 -5.966 8.901 -2.904 1.00 0.86 O ATOM 560 CB HIS A 36 -4.480 8.945 -5.915 1.00 0.86 C ATOM 561 CG HIS A 36 -3.371 9.643 -6.653 1.00 0.94 C ATOM 562 ND1 HIS A 36 -3.373 10.028 -7.974 1.00 1.17 N ATOM 563 CD2 HIS A 36 -2.217 10.105 -6.087 1.00 0.99 C ATOM 564 CE1 HIS A 36 -2.234 10.710 -8.192 1.00 1.22 C ATOM 565 NE2 HIS A 36 -1.495 10.784 -7.072 1.00 1.12 N ATOM 0 H HIS A 36 -2.855 7.202 -5.159 1.00 0.73 H new ATOM 0 HA HIS A 36 -3.849 9.620 -3.981 1.00 0.81 H new ATOM 0 HB2 HIS A 36 -4.697 7.998 -6.410 1.00 0.86 H new ATOM 0 HB3 HIS A 36 -5.384 9.550 -5.975 1.00 0.86 H new ATOM 0 HD2 HIS A 36 -1.916 9.969 -5.059 1.00 0.99 H new ATOM 0 HE1 HIS A 36 -1.951 11.141 -9.141 1.00 1.22 H new ATOM 0 HE2 HIS A 36 -0.591 11.243 -6.963 1.00 1.12 H new ATOM 573 N ALA A 37 -5.751 6.908 -3.930 1.00 0.73 N ATOM 574 CA ALA A 37 -6.863 6.270 -3.239 1.00 0.76 C ATOM 575 C ALA A 37 -6.720 6.415 -1.724 1.00 0.71 C ATOM 576 O ALA A 37 -7.720 6.567 -1.025 1.00 0.83 O ATOM 577 CB ALA A 37 -6.965 4.796 -3.640 1.00 0.74 C ATOM 0 H ALA A 37 -5.286 6.303 -4.607 1.00 0.73 H new ATOM 0 HA ALA A 37 -7.784 6.771 -3.536 1.00 0.76 H new ATOM 0 HB1 ALA A 37 -7.801 4.333 -3.115 1.00 0.74 H new ATOM 0 HB2 ALA A 37 -7.126 4.722 -4.715 1.00 0.74 H new ATOM 0 HB3 ALA A 37 -6.041 4.282 -3.375 1.00 0.74 H new ATOM 583 N LEU A 38 -5.486 6.378 -1.208 1.00 0.57 N ATOM 584 CA LEU A 38 -5.236 6.634 0.196 1.00 0.49 C ATOM 585 C LEU A 38 -5.131 8.142 0.412 1.00 0.43 C ATOM 586 O LEU A 38 -5.672 8.690 1.368 1.00 0.47 O ATOM 587 CB LEU A 38 -3.974 5.927 0.669 1.00 0.47 C ATOM 588 CG LEU A 38 -3.800 4.448 0.287 1.00 0.72 C ATOM 589 CD1 LEU A 38 -2.903 3.751 1.304 1.00 1.46 C ATOM 590 CD2 LEU A 38 -5.093 3.640 0.157 1.00 1.36 C ATOM 0 H LEU A 38 -4.649 6.171 -1.753 1.00 0.57 H new ATOM 0 HA LEU A 38 -6.063 6.239 0.785 1.00 0.49 H new ATOM 0 HB2 LEU A 38 -3.116 6.477 0.282 1.00 0.47 H new ATOM 0 HB3 LEU A 38 -3.936 6.000 1.756 1.00 0.47 H new ATOM 0 HG LEU A 38 -3.357 4.476 -0.708 1.00 0.72 H new ATOM 0 HD11 LEU A 38 -2.784 2.704 1.027 1.00 1.46 H new ATOM 0 HD12 LEU A 38 -1.927 4.235 1.320 1.00 1.46 H new ATOM 0 HD13 LEU A 38 -3.356 3.815 2.293 1.00 1.46 H new ATOM 0 HD21 LEU A 38 -4.854 2.612 -0.115 1.00 1.36 H new ATOM 0 HD22 LEU A 38 -5.625 3.649 1.108 1.00 1.36 H new ATOM 0 HD23 LEU A 38 -5.723 4.083 -0.615 1.00 1.36 H new ATOM 602 N SER A 39 -4.368 8.774 -0.474 1.00 0.45 N ATOM 603 CA SER A 39 -3.728 10.064 -0.350 1.00 0.50 C ATOM 604 C SER A 39 -2.589 10.000 0.670 1.00 0.49 C ATOM 605 O SER A 39 -2.683 10.515 1.782 1.00 0.60 O ATOM 606 CB SER A 39 -4.707 11.222 -0.262 1.00 0.60 C ATOM 607 OG SER A 39 -5.648 11.157 -1.320 1.00 2.40 O ATOM 0 H SER A 39 -4.168 8.349 -1.380 1.00 0.45 H new ATOM 0 HA SER A 39 -3.226 10.316 -1.284 1.00 0.50 H new ATOM 0 HB2 SER A 39 -5.226 11.196 0.696 1.00 0.60 H new ATOM 0 HB3 SER A 39 -4.166 12.167 -0.306 1.00 0.60 H new ATOM 0 HG SER A 39 -5.564 10.296 -1.780 1.00 2.40 H new ATOM 613 N LEU A 40 -1.511 9.329 0.248 1.00 0.67 N ATOM 614 CA LEU A 40 -0.232 9.181 0.922 1.00 0.73 C ATOM 615 C LEU A 40 0.924 9.427 -0.050 1.00 0.75 C ATOM 616 O LEU A 40 0.710 9.768 -1.209 1.00 1.01 O ATOM 617 CB LEU A 40 -0.151 7.773 1.521 1.00 0.69 C ATOM 618 CG LEU A 40 -0.545 7.807 2.994 1.00 1.02 C ATOM 619 CD1 LEU A 40 -0.745 6.369 3.460 1.00 1.22 C ATOM 620 CD2 LEU A 40 0.540 8.445 3.871 1.00 1.29 C ATOM 0 H LEU A 40 -1.520 8.839 -0.647 1.00 0.67 H new ATOM 0 HA LEU A 40 -0.151 9.920 1.719 1.00 0.73 H new ATOM 0 HB2 LEU A 40 -0.811 7.099 0.975 1.00 0.69 H new ATOM 0 HB3 LEU A 40 0.861 7.382 1.416 1.00 0.69 H new ATOM 0 HG LEU A 40 -1.452 8.404 3.090 1.00 1.02 H new ATOM 0 HD11 LEU A 40 -1.028 6.364 4.513 1.00 1.22 H new ATOM 0 HD12 LEU A 40 -1.533 5.902 2.870 1.00 1.22 H new ATOM 0 HD13 LEU A 40 0.183 5.812 3.331 1.00 1.22 H new ATOM 0 HD21 LEU A 40 0.213 8.446 4.911 1.00 1.29 H new ATOM 0 HD22 LEU A 40 1.463 7.873 3.781 1.00 1.29 H new ATOM 0 HD23 LEU A 40 0.715 9.470 3.545 1.00 1.29 H new ATOM 632 N THR A 41 2.162 9.270 0.433 1.00 0.76 N ATOM 633 CA THR A 41 3.332 9.863 -0.198 1.00 0.84 C ATOM 634 C THR A 41 4.087 8.919 -1.140 1.00 1.02 C ATOM 635 O THR A 41 5.259 9.189 -1.400 1.00 1.41 O ATOM 636 CB THR A 41 4.279 10.414 0.889 1.00 1.21 C ATOM 637 OG1 THR A 41 5.108 9.383 1.388 1.00 2.45 O ATOM 638 CG2 THR A 41 3.551 11.070 2.070 1.00 1.28 C ATOM 0 H THR A 41 2.374 8.728 1.271 1.00 0.76 H new ATOM 0 HA THR A 41 2.966 10.670 -0.832 1.00 0.84 H new ATOM 0 HB THR A 41 4.868 11.188 0.398 1.00 1.21 H new ATOM 0 HG1 THR A 41 5.705 9.747 2.075 1.00 2.45 H new ATOM 0 HG21 THR A 41 4.282 11.433 2.792 1.00 1.28 H new ATOM 0 HG22 THR A 41 2.952 11.906 1.709 1.00 1.28 H new ATOM 0 HG23 THR A 41 2.901 10.338 2.549 1.00 1.28 H new ATOM 646 N GLU A 42 3.482 7.811 -1.599 1.00 0.89 N ATOM 647 CA GLU A 42 4.040 6.895 -2.607 1.00 1.11 C ATOM 648 C GLU A 42 5.147 6.027 -1.997 1.00 1.20 C ATOM 649 O GLU A 42 5.027 4.798 -1.901 1.00 1.19 O ATOM 650 CB GLU A 42 4.457 7.694 -3.870 1.00 1.38 C ATOM 651 CG GLU A 42 4.726 6.904 -5.166 1.00 1.95 C ATOM 652 CD GLU A 42 6.155 6.397 -5.323 1.00 2.18 C ATOM 653 OE1 GLU A 42 6.883 6.348 -4.310 1.00 2.47 O ATOM 654 OE2 GLU A 42 6.496 5.897 -6.417 1.00 3.44 O ATOM 0 H GLU A 42 2.562 7.519 -1.268 1.00 0.89 H new ATOM 0 HA GLU A 42 3.281 6.187 -2.940 1.00 1.11 H new ATOM 0 HB2 GLU A 42 3.674 8.423 -4.079 1.00 1.38 H new ATOM 0 HB3 GLU A 42 5.359 8.256 -3.628 1.00 1.38 H new ATOM 0 HG2 GLU A 42 4.047 6.052 -5.202 1.00 1.95 H new ATOM 0 HG3 GLU A 42 4.486 7.539 -6.018 1.00 1.95 H new ATOM 661 N ARG A 43 6.206 6.673 -1.519 1.00 1.32 N ATOM 662 CA ARG A 43 7.333 6.030 -0.868 1.00 1.52 C ATOM 663 C ARG A 43 6.791 5.292 0.355 1.00 1.31 C ATOM 664 O ARG A 43 7.134 4.136 0.589 1.00 1.29 O ATOM 665 CB ARG A 43 8.414 7.078 -0.559 1.00 1.85 C ATOM 666 CG ARG A 43 9.402 6.752 0.575 1.00 2.48 C ATOM 667 CD ARG A 43 8.927 7.142 1.985 1.00 2.86 C ATOM 668 NE ARG A 43 10.019 7.040 2.970 1.00 3.98 N ATOM 669 CZ ARG A 43 10.968 7.968 3.193 1.00 4.50 C ATOM 670 NH1 ARG A 43 11.002 9.081 2.452 1.00 4.09 N ATOM 671 NH2 ARG A 43 11.879 7.776 4.154 1.00 5.97 N ATOM 0 H ARG A 43 6.303 7.687 -1.578 1.00 1.32 H new ATOM 0 HA ARG A 43 7.824 5.293 -1.503 1.00 1.52 H new ATOM 0 HB2 ARG A 43 8.988 7.250 -1.469 1.00 1.85 H new ATOM 0 HB3 ARG A 43 7.916 8.016 -0.314 1.00 1.85 H new ATOM 0 HG2 ARG A 43 9.608 5.682 0.561 1.00 2.48 H new ATOM 0 HG3 ARG A 43 10.345 7.260 0.372 1.00 2.48 H new ATOM 0 HD2 ARG A 43 8.542 8.162 1.971 1.00 2.86 H new ATOM 0 HD3 ARG A 43 8.103 6.494 2.285 1.00 2.86 H new ATOM 0 HE ARG A 43 10.059 6.190 3.533 1.00 3.98 H new ATOM 0 HH11 ARG A 43 10.309 9.226 1.718 1.00 4.09 H new ATOM 0 HH12 ARG A 43 11.721 9.784 2.621 1.00 4.09 H new ATOM 0 HH21 ARG A 43 11.854 6.926 4.718 1.00 5.97 H new ATOM 0 HH22 ARG A 43 12.598 8.479 4.323 1.00 5.97 H new ATOM 685 N GLN A 44 5.887 5.936 1.101 1.00 1.18 N ATOM 686 CA GLN A 44 5.226 5.345 2.243 1.00 1.06 C ATOM 687 C GLN A 44 4.478 4.060 1.876 1.00 0.80 C ATOM 688 O GLN A 44 4.388 3.157 2.701 1.00 0.65 O ATOM 689 CB GLN A 44 4.271 6.376 2.850 1.00 1.03 C ATOM 690 CG GLN A 44 4.926 7.165 3.997 1.00 1.75 C ATOM 691 CD GLN A 44 3.887 7.589 5.024 1.00 1.20 C ATOM 692 OE1 GLN A 44 3.527 8.760 5.125 1.00 2.50 O ATOM 693 NE2 GLN A 44 3.401 6.622 5.793 1.00 1.85 N ATOM 0 H GLN A 44 5.598 6.896 0.916 1.00 1.18 H new ATOM 0 HA GLN A 44 5.983 5.064 2.975 1.00 1.06 H new ATOM 0 HB2 GLN A 44 3.945 7.068 2.074 1.00 1.03 H new ATOM 0 HB3 GLN A 44 3.380 5.870 3.221 1.00 1.03 H new ATOM 0 HG2 GLN A 44 5.689 6.552 4.477 1.00 1.75 H new ATOM 0 HG3 GLN A 44 5.429 8.045 3.598 1.00 1.75 H new ATOM 0 HE21 GLN A 44 3.728 5.663 5.675 1.00 1.85 H new ATOM 0 HE22 GLN A 44 2.700 6.838 6.502 1.00 1.85 H new ATOM 702 N ILE A 45 3.922 3.968 0.669 1.00 0.78 N ATOM 703 CA ILE A 45 3.193 2.784 0.231 1.00 0.59 C ATOM 704 C ILE A 45 4.189 1.658 -0.014 1.00 0.67 C ATOM 705 O ILE A 45 3.972 0.531 0.427 1.00 0.62 O ATOM 706 CB ILE A 45 2.354 3.107 -1.016 1.00 0.61 C ATOM 707 CG1 ILE A 45 1.404 4.277 -0.738 1.00 0.66 C ATOM 708 CG2 ILE A 45 1.581 1.900 -1.566 1.00 0.66 C ATOM 709 CD1 ILE A 45 0.271 3.989 0.240 1.00 1.75 C ATOM 0 H ILE A 45 3.965 4.711 -0.029 1.00 0.78 H new ATOM 0 HA ILE A 45 2.495 2.459 1.002 1.00 0.59 H new ATOM 0 HB ILE A 45 3.062 3.393 -1.794 1.00 0.61 H new ATOM 0 HG12 ILE A 45 1.989 5.112 -0.353 1.00 0.66 H new ATOM 0 HG13 ILE A 45 0.970 4.601 -1.684 1.00 0.66 H new ATOM 0 HG21 ILE A 45 1.012 2.202 -2.445 1.00 0.66 H new ATOM 0 HG22 ILE A 45 2.283 1.113 -1.841 1.00 0.66 H new ATOM 0 HG23 ILE A 45 0.898 1.526 -0.803 1.00 0.66 H new ATOM 0 HD11 ILE A 45 -0.339 4.884 0.364 1.00 1.75 H new ATOM 0 HD12 ILE A 45 -0.347 3.179 -0.147 1.00 1.75 H new ATOM 0 HD13 ILE A 45 0.688 3.698 1.204 1.00 1.75 H new ATOM 721 N LYS A 46 5.305 1.956 -0.689 1.00 0.84 N ATOM 722 CA LYS A 46 6.371 0.965 -0.822 1.00 0.94 C ATOM 723 C LYS A 46 6.852 0.507 0.559 1.00 0.84 C ATOM 724 O LYS A 46 6.966 -0.694 0.791 1.00 0.77 O ATOM 725 CB LYS A 46 7.506 1.482 -1.716 1.00 1.32 C ATOM 726 CG LYS A 46 8.724 0.548 -1.814 1.00 1.50 C ATOM 727 CD LYS A 46 8.460 -0.901 -2.269 1.00 3.03 C ATOM 728 CE LYS A 46 7.955 -1.056 -3.715 1.00 4.87 C ATOM 729 NZ LYS A 46 6.488 -0.936 -3.835 1.00 6.49 N ATOM 0 H LYS A 46 5.489 2.852 -1.140 1.00 0.84 H new ATOM 0 HA LYS A 46 5.972 0.084 -1.326 1.00 0.94 H new ATOM 0 HB2 LYS A 46 7.113 1.650 -2.719 1.00 1.32 H new ATOM 0 HB3 LYS A 46 7.837 2.449 -1.337 1.00 1.32 H new ATOM 0 HG2 LYS A 46 9.439 0.995 -2.505 1.00 1.50 H new ATOM 0 HG3 LYS A 46 9.204 0.514 -0.836 1.00 1.50 H new ATOM 0 HD2 LYS A 46 9.382 -1.472 -2.161 1.00 3.03 H new ATOM 0 HD3 LYS A 46 7.728 -1.348 -1.596 1.00 3.03 H new ATOM 0 HE2 LYS A 46 8.427 -0.299 -4.341 1.00 4.87 H new ATOM 0 HE3 LYS A 46 8.266 -2.027 -4.100 1.00 4.87 H new ATOM 0 HZ1 LYS A 46 6.211 -1.049 -4.831 1.00 6.49 H new ATOM 0 HZ2 LYS A 46 6.031 -1.674 -3.262 1.00 6.49 H new ATOM 0 HZ3 LYS A 46 6.187 0.000 -3.496 1.00 6.49 H new ATOM 743 N ILE A 47 7.109 1.447 1.472 1.00 0.87 N ATOM 744 CA ILE A 47 7.449 1.155 2.861 1.00 0.82 C ATOM 745 C ILE A 47 6.407 0.224 3.484 1.00 0.71 C ATOM 746 O ILE A 47 6.765 -0.833 3.996 1.00 0.69 O ATOM 747 CB ILE A 47 7.683 2.480 3.625 1.00 0.93 C ATOM 748 CG1 ILE A 47 9.187 2.774 3.738 1.00 0.89 C ATOM 749 CG2 ILE A 47 7.050 2.566 5.024 1.00 1.01 C ATOM 750 CD1 ILE A 47 9.888 2.854 2.378 1.00 1.56 C ATOM 0 H ILE A 47 7.086 2.445 1.261 1.00 0.87 H new ATOM 0 HA ILE A 47 8.387 0.604 2.923 1.00 0.82 H new ATOM 0 HB ILE A 47 7.171 3.230 3.022 1.00 0.93 H new ATOM 0 HG12 ILE A 47 9.328 3.716 4.269 1.00 0.89 H new ATOM 0 HG13 ILE A 47 9.659 1.996 4.338 1.00 0.89 H new ATOM 0 HG21 ILE A 47 7.277 3.536 5.467 1.00 1.01 H new ATOM 0 HG22 ILE A 47 5.969 2.448 4.942 1.00 1.01 H new ATOM 0 HG23 ILE A 47 7.454 1.775 5.656 1.00 1.01 H new ATOM 0 HD11 ILE A 47 10.947 3.064 2.526 1.00 1.56 H new ATOM 0 HD12 ILE A 47 9.776 1.904 1.855 1.00 1.56 H new ATOM 0 HD13 ILE A 47 9.440 3.651 1.784 1.00 1.56 H new ATOM 762 N TRP A 48 5.122 0.571 3.401 1.00 0.66 N ATOM 763 CA TRP A 48 4.072 -0.248 3.979 1.00 0.54 C ATOM 764 C TRP A 48 4.150 -1.664 3.417 1.00 0.45 C ATOM 765 O TRP A 48 4.231 -2.630 4.174 1.00 0.43 O ATOM 766 CB TRP A 48 2.695 0.395 3.771 1.00 0.52 C ATOM 767 CG TRP A 48 1.580 -0.349 4.455 1.00 0.49 C ATOM 768 CD1 TRP A 48 1.082 -0.045 5.676 1.00 0.49 C ATOM 769 CD2 TRP A 48 0.871 -1.560 4.036 1.00 0.46 C ATOM 770 NE1 TRP A 48 0.127 -0.970 6.038 1.00 0.46 N ATOM 771 CE2 TRP A 48 -0.038 -1.938 5.072 1.00 0.45 C ATOM 772 CE3 TRP A 48 0.898 -2.383 2.887 1.00 0.47 C ATOM 773 CZ2 TRP A 48 -0.857 -3.075 4.981 1.00 0.44 C ATOM 774 CZ3 TRP A 48 0.061 -3.507 2.782 1.00 0.43 C ATOM 775 CH2 TRP A 48 -0.828 -3.837 3.811 1.00 0.41 C ATOM 0 H TRP A 48 4.789 1.416 2.937 1.00 0.66 H new ATOM 0 HA TRP A 48 4.219 -0.314 5.057 1.00 0.54 H new ATOM 0 HB2 TRP A 48 2.720 1.419 4.143 1.00 0.52 H new ATOM 0 HB3 TRP A 48 2.485 0.449 2.703 1.00 0.52 H new ATOM 0 HD1 TRP A 48 1.388 0.798 6.278 1.00 0.49 H new ATOM 0 HE1 TRP A 48 -0.394 -0.941 6.914 1.00 0.46 H new ATOM 0 HE3 TRP A 48 1.572 -2.144 2.078 1.00 0.47 H new ATOM 0 HZ2 TRP A 48 -1.499 -3.356 5.803 1.00 0.44 H new ATOM 0 HZ3 TRP A 48 0.104 -4.124 1.896 1.00 0.43 H new ATOM 0 HH2 TRP A 48 -1.492 -4.681 3.700 1.00 0.41 H new ATOM 786 N PHE A 49 4.179 -1.776 2.087 1.00 0.50 N ATOM 787 CA PHE A 49 4.318 -3.049 1.396 1.00 0.54 C ATOM 788 C PHE A 49 5.525 -3.830 1.909 1.00 0.60 C ATOM 789 O PHE A 49 5.399 -5.019 2.192 1.00 0.69 O ATOM 790 CB PHE A 49 4.392 -2.836 -0.122 1.00 0.60 C ATOM 791 CG PHE A 49 3.066 -3.057 -0.820 1.00 0.61 C ATOM 792 CD1 PHE A 49 2.066 -2.067 -0.794 1.00 0.69 C ATOM 793 CD2 PHE A 49 2.768 -4.332 -1.332 1.00 0.90 C ATOM 794 CE1 PHE A 49 0.780 -2.354 -1.287 1.00 0.74 C ATOM 795 CE2 PHE A 49 1.490 -4.612 -1.844 1.00 0.92 C ATOM 796 CZ PHE A 49 0.492 -3.625 -1.812 1.00 0.69 C ATOM 0 H PHE A 49 4.106 -0.976 1.459 1.00 0.50 H new ATOM 0 HA PHE A 49 3.432 -3.647 1.608 1.00 0.54 H new ATOM 0 HB2 PHE A 49 4.737 -1.822 -0.324 1.00 0.60 H new ATOM 0 HB3 PHE A 49 5.134 -3.515 -0.542 1.00 0.60 H new ATOM 0 HD1 PHE A 49 2.286 -1.087 -0.396 1.00 0.69 H new ATOM 0 HD2 PHE A 49 3.526 -5.101 -1.332 1.00 0.90 H new ATOM 0 HE1 PHE A 49 0.012 -1.595 -1.262 1.00 0.74 H new ATOM 0 HE2 PHE A 49 1.276 -5.585 -2.261 1.00 0.92 H new ATOM 0 HZ PHE A 49 -0.496 -3.842 -2.190 1.00 0.69 H new ATOM 806 N GLN A 50 6.690 -3.182 2.021 1.00 0.70 N ATOM 807 CA GLN A 50 7.887 -3.815 2.549 1.00 0.81 C ATOM 808 C GLN A 50 7.594 -4.391 3.930 1.00 0.78 C ATOM 809 O GLN A 50 7.802 -5.587 4.152 1.00 0.88 O ATOM 810 CB GLN A 50 9.036 -2.799 2.601 1.00 0.88 C ATOM 811 CG GLN A 50 10.360 -3.403 3.091 1.00 0.89 C ATOM 812 CD GLN A 50 10.708 -2.906 4.494 1.00 2.17 C ATOM 813 OE1 GLN A 50 10.094 -3.317 5.474 1.00 3.62 O ATOM 814 NE2 GLN A 50 11.670 -1.996 4.606 1.00 2.90 N ATOM 0 H GLN A 50 6.822 -2.208 1.747 1.00 0.70 H new ATOM 0 HA GLN A 50 8.190 -4.632 1.895 1.00 0.81 H new ATOM 0 HB2 GLN A 50 9.183 -2.377 1.607 1.00 0.88 H new ATOM 0 HB3 GLN A 50 8.755 -1.976 3.258 1.00 0.88 H new ATOM 0 HG2 GLN A 50 10.287 -4.491 3.095 1.00 0.89 H new ATOM 0 HG3 GLN A 50 11.161 -3.140 2.400 1.00 0.89 H new ATOM 0 HE21 GLN A 50 12.165 -1.672 3.775 1.00 2.90 H new ATOM 0 HE22 GLN A 50 11.914 -1.622 5.523 1.00 2.90 H new ATOM 823 N ASN A 51 7.125 -3.534 4.840 1.00 0.72 N ATOM 824 CA ASN A 51 6.915 -3.892 6.235 1.00 0.75 C ATOM 825 C ASN A 51 5.973 -5.087 6.344 1.00 0.74 C ATOM 826 O ASN A 51 6.250 -6.051 7.057 1.00 0.88 O ATOM 827 CB ASN A 51 6.361 -2.723 7.072 1.00 0.78 C ATOM 828 CG ASN A 51 7.042 -1.367 6.895 1.00 0.89 C ATOM 829 OD1 ASN A 51 6.415 -0.332 7.099 1.00 1.80 O ATOM 830 ND2 ASN A 51 8.321 -1.337 6.534 1.00 1.43 N ATOM 0 H ASN A 51 6.880 -2.568 4.623 1.00 0.72 H new ATOM 0 HA ASN A 51 7.893 -4.152 6.639 1.00 0.75 H new ATOM 0 HB2 ASN A 51 5.304 -2.606 6.834 1.00 0.78 H new ATOM 0 HB3 ASN A 51 6.422 -2.999 8.125 1.00 0.78 H new ATOM 0 HD21 ASN A 51 8.798 -0.443 6.422 1.00 1.43 H new ATOM 0 HD22 ASN A 51 8.825 -2.208 6.369 1.00 1.43 H new ATOM 837 N ARG A 52 4.854 -5.000 5.620 1.00 0.62 N ATOM 838 CA ARG A 52 3.754 -5.947 5.619 1.00 0.53 C ATOM 839 C ARG A 52 4.239 -7.386 5.752 1.00 0.76 C ATOM 840 O ARG A 52 3.821 -8.102 6.660 1.00 1.60 O ATOM 841 CB ARG A 52 2.971 -5.766 4.317 1.00 0.88 C ATOM 842 CG ARG A 52 1.464 -5.885 4.496 1.00 0.72 C ATOM 843 CD ARG A 52 0.924 -7.087 5.271 1.00 0.99 C ATOM 844 NE ARG A 52 -0.219 -7.653 4.544 1.00 1.60 N ATOM 845 CZ ARG A 52 -1.451 -7.936 5.002 1.00 1.89 C ATOM 846 NH1 ARG A 52 -1.773 -7.808 6.289 1.00 1.75 N ATOM 847 NH2 ARG A 52 -2.398 -8.347 4.158 1.00 3.03 N ATOM 0 H ARG A 52 4.690 -4.219 4.985 1.00 0.62 H new ATOM 0 HA ARG A 52 3.116 -5.751 6.481 1.00 0.53 H new ATOM 0 HB2 ARG A 52 3.203 -4.788 3.895 1.00 0.88 H new ATOM 0 HB3 ARG A 52 3.304 -6.512 3.595 1.00 0.88 H new ATOM 0 HG2 ARG A 52 1.115 -4.982 4.996 1.00 0.72 H new ATOM 0 HG3 ARG A 52 1.010 -5.896 3.505 1.00 0.72 H new ATOM 0 HD2 ARG A 52 1.704 -7.839 5.390 1.00 0.99 H new ATOM 0 HD3 ARG A 52 0.619 -6.783 6.272 1.00 0.99 H new ATOM 0 HE ARG A 52 -0.057 -7.859 3.558 1.00 1.60 H new ATOM 0 HH11 ARG A 52 -1.075 -7.487 6.960 1.00 1.75 H new ATOM 0 HH12 ARG A 52 -2.717 -8.031 6.603 1.00 1.75 H new ATOM 0 HH21 ARG A 52 -2.188 -8.447 3.165 1.00 3.03 H new ATOM 0 HH22 ARG A 52 -3.333 -8.562 4.506 1.00 3.03 H new ATOM 861 N ARG A 53 5.103 -7.815 4.828 1.00 0.77 N ATOM 862 CA ARG A 53 5.454 -9.220 4.693 1.00 1.02 C ATOM 863 C ARG A 53 6.039 -9.788 5.991 1.00 1.16 C ATOM 864 O ARG A 53 5.857 -10.970 6.285 1.00 1.33 O ATOM 865 CB ARG A 53 6.432 -9.433 3.532 1.00 1.42 C ATOM 866 CG ARG A 53 5.843 -8.962 2.193 1.00 1.00 C ATOM 867 CD ARG A 53 6.610 -7.773 1.617 1.00 1.63 C ATOM 868 NE ARG A 53 7.908 -8.190 1.077 1.00 2.57 N ATOM 869 CZ ARG A 53 9.126 -7.961 1.584 1.00 4.65 C ATOM 870 NH1 ARG A 53 9.297 -7.297 2.733 1.00 5.85 N ATOM 871 NH2 ARG A 53 10.176 -8.418 0.897 1.00 6.01 N ATOM 0 H ARG A 53 5.571 -7.201 4.162 1.00 0.77 H new ATOM 0 HA ARG A 53 4.532 -9.761 4.477 1.00 1.02 H new ATOM 0 HB2 ARG A 53 7.357 -8.892 3.732 1.00 1.42 H new ATOM 0 HB3 ARG A 53 6.690 -10.490 3.464 1.00 1.42 H new ATOM 0 HG2 ARG A 53 5.861 -9.786 1.479 1.00 1.00 H new ATOM 0 HG3 ARG A 53 4.798 -8.686 2.334 1.00 1.00 H new ATOM 0 HD2 ARG A 53 6.020 -7.303 0.830 1.00 1.63 H new ATOM 0 HD3 ARG A 53 6.760 -7.023 2.394 1.00 1.63 H new ATOM 0 HE ARG A 53 7.880 -8.721 0.206 1.00 2.57 H new ATOM 0 HH11 ARG A 53 8.487 -6.950 3.247 1.00 5.85 H new ATOM 0 HH12 ARG A 53 10.237 -7.138 3.095 1.00 5.85 H new ATOM 0 HH21 ARG A 53 10.033 -8.920 0.021 1.00 6.01 H new ATOM 0 HH22 ARG A 53 11.121 -8.265 1.248 1.00 6.01 H new ATOM 885 N MET A 54 6.738 -8.960 6.774 1.00 1.16 N ATOM 886 CA MET A 54 7.364 -9.415 7.990 1.00 1.28 C ATOM 887 C MET A 54 6.266 -9.729 9.005 1.00 1.26 C ATOM 888 O MET A 54 6.306 -10.774 9.653 1.00 1.60 O ATOM 889 CB MET A 54 8.298 -8.312 8.504 1.00 1.22 C ATOM 890 CG MET A 54 9.772 -8.621 8.221 1.00 1.00 C ATOM 891 SD MET A 54 10.285 -8.443 6.489 1.00 2.88 S ATOM 892 CE MET A 54 10.068 -6.664 6.246 1.00 3.19 C ATOM 0 H MET A 54 6.877 -7.969 6.574 1.00 1.16 H new ATOM 0 HA MET A 54 7.955 -10.315 7.821 1.00 1.28 H new ATOM 0 HB2 MET A 54 8.031 -7.365 8.035 1.00 1.22 H new ATOM 0 HB3 MET A 54 8.154 -8.188 9.577 1.00 1.22 H new ATOM 0 HG2 MET A 54 10.388 -7.963 8.834 1.00 1.00 H new ATOM 0 HG3 MET A 54 9.980 -9.642 8.541 1.00 1.00 H new ATOM 0 HE1 MET A 54 10.554 -6.362 5.318 1.00 3.19 H new ATOM 0 HE2 MET A 54 9.005 -6.431 6.191 1.00 3.19 H new ATOM 0 HE3 MET A 54 10.515 -6.125 7.082 1.00 3.19 H new ATOM 902 N LYS A 55 5.284 -8.832 9.162 1.00 1.03 N ATOM 903 CA LYS A 55 4.221 -9.091 10.123 1.00 1.21 C ATOM 904 C LYS A 55 3.258 -10.149 9.588 1.00 1.32 C ATOM 905 O LYS A 55 2.733 -10.942 10.361 1.00 1.67 O ATOM 906 CB LYS A 55 3.487 -7.777 10.450 1.00 1.15 C ATOM 907 CG LYS A 55 2.339 -7.941 11.465 1.00 2.07 C ATOM 908 CD LYS A 55 2.832 -8.188 12.903 1.00 2.70 C ATOM 909 CE LYS A 55 1.874 -9.091 13.696 1.00 3.87 C ATOM 910 NZ LYS A 55 0.493 -8.573 13.735 1.00 4.41 N ATOM 0 H LYS A 55 5.208 -7.952 8.652 1.00 1.03 H new ATOM 0 HA LYS A 55 4.656 -9.481 11.043 1.00 1.21 H new ATOM 0 HB2 LYS A 55 4.206 -7.058 10.842 1.00 1.15 H new ATOM 0 HB3 LYS A 55 3.087 -7.356 9.528 1.00 1.15 H new ATOM 0 HG2 LYS A 55 1.718 -7.045 11.449 1.00 2.07 H new ATOM 0 HG3 LYS A 55 1.706 -8.773 11.157 1.00 2.07 H new ATOM 0 HD2 LYS A 55 3.820 -8.647 12.873 1.00 2.70 H new ATOM 0 HD3 LYS A 55 2.939 -7.233 13.418 1.00 2.70 H new ATOM 0 HE2 LYS A 55 1.870 -10.086 13.252 1.00 3.87 H new ATOM 0 HE3 LYS A 55 2.245 -9.198 14.715 1.00 3.87 H new ATOM 0 HZ1 LYS A 55 -0.095 -9.196 14.325 1.00 4.41 H new ATOM 0 HZ2 LYS A 55 0.493 -7.614 14.137 1.00 4.41 H new ATOM 0 HZ3 LYS A 55 0.106 -8.543 12.770 1.00 4.41 H new ATOM 924 N TRP A 56 3.139 -10.269 8.269 1.00 1.12 N ATOM 925 CA TRP A 56 2.257 -11.222 7.612 1.00 1.31 C ATOM 926 C TRP A 56 2.570 -12.633 8.076 1.00 1.77 C ATOM 927 O TRP A 56 1.706 -13.326 8.617 1.00 2.13 O ATOM 928 CB TRP A 56 2.414 -11.076 6.102 1.00 1.04 C ATOM 929 CG TRP A 56 1.895 -12.170 5.235 1.00 1.28 C ATOM 930 CD1 TRP A 56 0.592 -12.391 4.992 1.00 1.42 C ATOM 931 CD2 TRP A 56 2.627 -13.158 4.450 1.00 1.58 C ATOM 932 NE1 TRP A 56 0.454 -13.410 4.074 1.00 1.63 N ATOM 933 CE2 TRP A 56 1.682 -13.917 3.698 1.00 1.73 C ATOM 934 CE3 TRP A 56 3.991 -13.488 4.290 1.00 1.88 C ATOM 935 CZ2 TRP A 56 2.070 -14.928 2.808 1.00 2.07 C ATOM 936 CZ3 TRP A 56 4.387 -14.532 3.433 1.00 2.29 C ATOM 937 CH2 TRP A 56 3.433 -15.240 2.680 1.00 2.34 C ATOM 0 H TRP A 56 3.666 -9.692 7.614 1.00 1.12 H new ATOM 0 HA TRP A 56 1.219 -11.019 7.876 1.00 1.31 H new ATOM 0 HB2 TRP A 56 1.921 -10.151 5.803 1.00 1.04 H new ATOM 0 HB3 TRP A 56 3.476 -10.955 5.887 1.00 1.04 H new ATOM 0 HD1 TRP A 56 -0.225 -11.851 5.448 1.00 1.42 H new ATOM 0 HE1 TRP A 56 -0.441 -13.746 3.718 1.00 1.63 H new ATOM 0 HE3 TRP A 56 4.741 -12.931 4.833 1.00 1.88 H new ATOM 0 HZ2 TRP A 56 1.330 -15.460 2.228 1.00 2.07 H new ATOM 0 HZ3 TRP A 56 5.432 -14.792 3.353 1.00 2.29 H new ATOM 0 HH2 TRP A 56 3.748 -16.022 2.005 1.00 2.34 H new