USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 35 HIS :FLIP no HE2:sc= -3.73 F(o=-6.6!,f=-5) USER MOD Set 1.2: A 38 THR OG1 : rot -169:sc= -0.281 USER MOD Set 1.3: A 40 GLN : amide:sc= -1.01 X(o=-5,f=-5.4) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0251 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -1.16 F(o=-2.2!,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.0225 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 100:sc= -0.0318 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0744 X(o=-0.074,f=0.05) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.708 4.858 3.839 1.00 0.96 N ATOM 34 CA LEU A 4 -11.080 4.963 2.442 1.00 0.86 C ATOM 35 C LEU A 4 -11.434 3.596 1.877 1.00 0.82 C ATOM 36 O LEU A 4 -10.831 2.590 2.262 1.00 0.85 O ATOM 37 CB LEU A 4 -9.933 5.589 1.633 1.00 0.92 C ATOM 38 CG LEU A 4 -9.844 7.112 1.712 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.711 7.624 0.837 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.166 7.739 1.296 1.00 1.70 C ATOM 0 HA LEU A 4 -11.957 5.605 2.367 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -8.990 5.166 1.981 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.046 5.300 0.588 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.635 7.396 2.743 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.662 8.711 0.905 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.768 7.196 1.176 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.890 7.333 -0.198 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.089 8.825 1.357 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.400 7.449 0.272 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -11.958 7.394 1.961 1.00 1.70 H new ATOM 52 N PRO A 5 -12.423 3.544 0.971 1.00 0.84 N ATOM 53 CA PRO A 5 -12.724 2.339 0.193 1.00 0.88 C ATOM 54 C PRO A 5 -11.547 2.006 -0.719 1.00 0.82 C ATOM 55 O PRO A 5 -10.813 2.909 -1.132 1.00 0.76 O ATOM 56 CB PRO A 5 -13.956 2.735 -0.634 1.00 0.96 C ATOM 57 CG PRO A 5 -14.509 3.942 0.039 1.00 1.16 C ATOM 58 CD PRO A 5 -13.333 4.649 0.641 1.00 0.91 C ATOM 0 HA PRO A 5 -12.902 1.459 0.811 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.684 2.951 -1.667 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.689 1.928 -0.659 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -15.028 4.583 -0.673 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -15.233 3.665 0.805 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.880 5.350 -0.060 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.614 5.220 1.526 1.00 0.91 H new ATOM 66 N PRO A 6 -11.342 0.720 -1.046 1.00 0.86 N ATOM 67 CA PRO A 6 -10.124 0.285 -1.733 1.00 0.80 C ATOM 68 C PRO A 6 -9.976 0.871 -3.136 1.00 0.73 C ATOM 69 O PRO A 6 -10.941 0.959 -3.899 1.00 0.80 O ATOM 70 CB PRO A 6 -10.279 -1.240 -1.803 1.00 0.91 C ATOM 71 CG PRO A 6 -11.742 -1.491 -1.659 1.00 1.16 C ATOM 72 CD PRO A 6 -12.264 -0.394 -0.777 1.00 0.99 C ATOM 0 HA PRO A 6 -9.231 0.620 -1.204 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.904 -1.631 -2.749 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.715 -1.730 -1.009 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -12.237 -1.480 -2.630 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.929 -2.470 -1.217 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.293 -0.134 -1.024 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.252 -0.682 0.274 1.00 0.99 H new ATOM 80 N PRO A 7 -8.740 1.270 -3.470 1.00 0.63 N ATOM 81 CA PRO A 7 -8.360 1.805 -4.777 1.00 0.58 C ATOM 82 C PRO A 7 -7.982 0.718 -5.773 1.00 0.60 C ATOM 83 O PRO A 7 -7.600 -0.389 -5.389 1.00 0.64 O ATOM 84 CB PRO A 7 -7.105 2.642 -4.468 1.00 0.51 C ATOM 85 CG PRO A 7 -6.865 2.515 -2.998 1.00 0.54 C ATOM 86 CD PRO A 7 -7.595 1.281 -2.565 1.00 0.60 C ATOM 0 HA PRO A 7 -9.185 2.356 -5.229 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.247 2.279 -5.034 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.255 3.685 -4.749 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.800 2.434 -2.782 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.232 3.392 -2.466 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.982 0.386 -2.672 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.902 1.334 -1.520 1.00 0.60 H new ATOM 94 N SER A 8 -8.078 1.036 -7.051 1.00 0.63 N ATOM 95 CA SER A 8 -7.435 0.223 -8.061 1.00 0.67 C ATOM 96 C SER A 8 -6.014 0.765 -8.215 1.00 0.57 C ATOM 97 O SER A 8 -5.814 1.981 -8.168 1.00 0.50 O ATOM 98 CB SER A 8 -8.210 0.311 -9.381 1.00 0.80 C ATOM 99 OG SER A 8 -7.777 -0.676 -10.302 1.00 1.57 O ATOM 0 H SER A 8 -8.589 1.843 -7.409 1.00 0.63 H new ATOM 0 HA SER A 8 -7.413 -0.829 -7.776 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.276 0.188 -9.188 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.077 1.301 -9.817 1.00 0.80 H new ATOM 0 HG SER A 8 -8.290 -0.596 -11.133 1.00 1.57 H new ATOM 105 N PRO A 9 -5.003 -0.099 -8.390 1.00 0.62 N ATOM 106 CA PRO A 9 -3.614 0.341 -8.291 1.00 0.57 C ATOM 107 C PRO A 9 -3.058 0.973 -9.564 1.00 0.49 C ATOM 108 O PRO A 9 -3.291 0.493 -10.678 1.00 0.61 O ATOM 109 CB PRO A 9 -2.877 -0.961 -7.986 1.00 0.79 C ATOM 110 CG PRO A 9 -3.694 -2.030 -8.636 1.00 0.96 C ATOM 111 CD PRO A 9 -5.122 -1.543 -8.653 1.00 0.81 C ATOM 0 HA PRO A 9 -3.503 1.128 -7.545 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.863 -0.943 -8.384 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.795 -1.126 -6.912 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.340 -2.224 -9.649 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.612 -2.967 -8.085 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.599 -1.737 -9.613 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.723 -2.040 -7.892 1.00 0.81 H new ATOM 119 N PRO A 10 -2.317 2.077 -9.391 1.00 0.44 N ATOM 120 CA PRO A 10 -1.454 2.655 -10.410 1.00 0.52 C ATOM 121 C PRO A 10 -0.042 2.072 -10.344 1.00 0.51 C ATOM 122 O PRO A 10 0.384 1.572 -9.300 1.00 0.50 O ATOM 123 CB PRO A 10 -1.450 4.137 -10.046 1.00 0.67 C ATOM 124 CG PRO A 10 -1.621 4.173 -8.562 1.00 0.72 C ATOM 125 CD PRO A 10 -2.303 2.885 -8.158 1.00 0.56 C ATOM 0 HA PRO A 10 -1.798 2.456 -11.425 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.518 4.615 -10.347 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.258 4.669 -10.549 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -0.655 4.269 -8.066 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.219 5.034 -8.265 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.760 2.381 -7.359 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.313 3.068 -7.791 1.00 0.56 H new ATOM 133 N ALA A 11 0.677 2.136 -11.456 1.00 0.69 N ATOM 134 CA ALA A 11 2.078 1.721 -11.497 1.00 0.81 C ATOM 135 C ALA A 11 2.925 2.584 -10.557 1.00 0.71 C ATOM 136 O ALA A 11 3.928 2.132 -10.007 1.00 0.74 O ATOM 137 CB ALA A 11 2.617 1.791 -12.919 1.00 1.07 C ATOM 0 H ALA A 11 0.314 2.473 -12.348 1.00 0.69 H new ATOM 0 HA ALA A 11 2.137 0.687 -11.159 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.661 1.478 -12.928 1.00 1.07 H new ATOM 0 HB2 ALA A 11 2.035 1.131 -13.562 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.542 2.814 -13.287 1.00 1.07 H new ATOM 143 N ALA A 12 2.507 3.833 -10.395 1.00 0.69 N ATOM 144 CA ALA A 12 3.199 4.807 -9.555 1.00 0.69 C ATOM 145 C ALA A 12 3.092 4.495 -8.061 1.00 0.49 C ATOM 146 O ALA A 12 3.889 4.980 -7.277 1.00 0.53 O ATOM 147 CB ALA A 12 2.681 6.207 -9.834 1.00 0.87 C ATOM 0 H ALA A 12 1.671 4.203 -10.846 1.00 0.69 H new ATOM 0 HA ALA A 12 4.256 4.746 -9.815 1.00 0.69 H new ATOM 0 HB1 ALA A 12 3.206 6.922 -9.201 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.852 6.456 -10.881 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.613 6.249 -9.621 1.00 0.87 H new ATOM 153 N ALA A 13 2.129 3.662 -7.690 1.00 0.39 N ATOM 154 CA ALA A 13 1.706 3.498 -6.284 1.00 0.49 C ATOM 155 C ALA A 13 2.858 3.151 -5.332 1.00 0.62 C ATOM 156 O ALA A 13 2.806 3.480 -4.143 1.00 0.82 O ATOM 157 CB ALA A 13 0.624 2.434 -6.185 1.00 0.58 C ATOM 0 H ALA A 13 1.612 3.076 -8.346 1.00 0.39 H new ATOM 0 HA ALA A 13 1.319 4.467 -5.968 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.319 2.321 -5.145 1.00 0.58 H new ATOM 0 HB2 ALA A 13 -0.236 2.733 -6.785 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.012 1.485 -6.555 1.00 0.58 H new ATOM 163 N THR A 14 3.867 2.469 -5.843 1.00 0.64 N ATOM 164 CA THR A 14 5.006 2.051 -5.034 1.00 0.88 C ATOM 165 C THR A 14 5.936 3.225 -4.688 1.00 0.81 C ATOM 166 O THR A 14 6.659 3.153 -3.695 1.00 1.02 O ATOM 167 CB THR A 14 5.815 0.940 -5.745 1.00 1.09 C ATOM 168 OG1 THR A 14 6.951 0.566 -4.951 1.00 1.44 O ATOM 169 CG2 THR A 14 6.277 1.393 -7.125 1.00 1.05 C ATOM 0 H THR A 14 3.924 2.189 -6.822 1.00 0.64 H new ATOM 0 HA THR A 14 4.597 1.659 -4.103 1.00 0.88 H new ATOM 0 HB THR A 14 5.161 0.077 -5.868 1.00 1.09 H new ATOM 0 HG1 THR A 14 7.454 -0.138 -5.411 1.00 1.44 H new ATOM 0 HG21 THR A 14 6.843 0.592 -7.600 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.409 1.637 -7.737 1.00 1.05 H new ATOM 0 HG23 THR A 14 6.910 2.275 -7.025 1.00 1.05 H new ATOM 177 N ILE A 15 5.916 4.274 -5.525 1.00 0.60 N ATOM 178 CA ILE A 15 6.844 5.410 -5.442 1.00 0.63 C ATOM 179 C ILE A 15 7.232 5.803 -3.999 1.00 0.74 C ATOM 180 O ILE A 15 8.350 5.525 -3.559 1.00 1.22 O ATOM 181 CB ILE A 15 6.275 6.637 -6.223 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.300 7.760 -6.280 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.955 7.146 -5.645 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.526 7.385 -7.068 1.00 0.79 C ATOM 0 H ILE A 15 5.245 4.357 -6.289 1.00 0.60 H new ATOM 0 HA ILE A 15 7.770 5.078 -5.911 1.00 0.63 H new ATOM 0 HB ILE A 15 6.065 6.293 -7.236 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.842 8.643 -6.726 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.593 8.031 -5.266 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.607 7.999 -6.228 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.210 6.351 -5.685 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.105 7.451 -4.609 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.224 8.223 -7.076 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.003 6.520 -6.608 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.240 7.141 -8.091 1.00 0.79 H new ATOM 196 N VAL A 16 6.329 6.445 -3.270 1.00 0.91 N ATOM 197 CA VAL A 16 6.598 6.874 -1.907 1.00 1.01 C ATOM 198 C VAL A 16 5.515 6.364 -0.978 1.00 0.88 C ATOM 199 O VAL A 16 4.374 6.134 -1.394 1.00 0.96 O ATOM 200 CB VAL A 16 6.675 8.416 -1.808 1.00 1.34 C ATOM 201 CG1 VAL A 16 7.180 8.859 -0.443 1.00 1.47 C ATOM 202 CG2 VAL A 16 7.546 8.976 -2.915 1.00 1.56 C ATOM 0 H VAL A 16 5.395 6.681 -3.606 1.00 0.91 H new ATOM 0 HA VAL A 16 7.562 6.460 -1.612 1.00 1.01 H new ATOM 0 HB VAL A 16 5.667 8.812 -1.929 1.00 1.34 H new ATOM 0 HG11 VAL A 16 7.222 9.948 -0.406 1.00 1.47 H new ATOM 0 HG12 VAL A 16 6.503 8.496 0.331 1.00 1.47 H new ATOM 0 HG13 VAL A 16 8.177 8.451 -0.274 1.00 1.47 H new ATOM 0 HG21 VAL A 16 7.589 10.062 -2.830 1.00 1.56 H new ATOM 0 HG22 VAL A 16 8.552 8.565 -2.829 1.00 1.56 H new ATOM 0 HG23 VAL A 16 7.124 8.704 -3.883 1.00 1.56 H new ATOM 212 N LEU A 17 5.873 6.178 0.274 1.00 0.81 N ATOM 213 CA LEU A 17 4.939 5.675 1.247 1.00 0.72 C ATOM 214 C LEU A 17 4.834 6.627 2.432 1.00 0.69 C ATOM 215 O LEU A 17 5.837 7.012 3.023 1.00 0.77 O ATOM 216 CB LEU A 17 5.420 4.299 1.696 1.00 0.81 C ATOM 217 CG LEU A 17 4.436 3.496 2.545 1.00 1.50 C ATOM 218 CD1 LEU A 17 3.134 3.282 1.795 1.00 1.79 C ATOM 219 CD2 LEU A 17 5.052 2.163 2.932 1.00 2.36 C ATOM 0 H LEU A 17 6.806 6.369 0.639 1.00 0.81 H new ATOM 0 HA LEU A 17 3.945 5.595 0.807 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.668 3.714 0.810 1.00 0.81 H new ATOM 0 HB3 LEU A 17 6.342 4.424 2.263 1.00 0.81 H new ATOM 0 HG LEU A 17 4.217 4.059 3.452 1.00 1.50 H new ATOM 0 HD11 LEU A 17 2.446 2.708 2.416 1.00 1.79 H new ATOM 0 HD12 LEU A 17 2.688 4.248 1.557 1.00 1.79 H new ATOM 0 HD13 LEU A 17 3.331 2.736 0.872 1.00 1.79 H new ATOM 0 HD21 LEU A 17 4.344 1.597 3.537 1.00 2.36 H new ATOM 0 HD22 LEU A 17 5.292 1.598 2.031 1.00 2.36 H new ATOM 0 HD23 LEU A 17 5.963 2.336 3.506 1.00 2.36 H new ATOM 231 N PRO A 18 3.610 7.039 2.777 1.00 0.71 N ATOM 232 CA PRO A 18 3.333 7.843 3.954 1.00 0.72 C ATOM 233 C PRO A 18 2.743 7.012 5.094 1.00 0.58 C ATOM 234 O PRO A 18 2.029 6.044 4.855 1.00 0.60 O ATOM 235 CB PRO A 18 2.285 8.816 3.413 1.00 0.92 C ATOM 236 CG PRO A 18 1.563 8.067 2.325 1.00 1.14 C ATOM 237 CD PRO A 18 2.388 6.838 1.999 1.00 0.91 C ATOM 0 HA PRO A 18 4.223 8.309 4.377 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.596 9.127 4.198 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.753 9.720 3.023 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.563 7.783 2.653 1.00 1.14 H new ATOM 0 HG3 PRO A 18 1.442 8.694 1.442 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.874 5.921 2.286 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.598 6.765 0.932 1.00 0.91 H new ATOM 245 N PRO A 19 3.026 7.399 6.351 1.00 0.57 N ATOM 246 CA PRO A 19 2.487 6.735 7.550 1.00 0.60 C ATOM 247 C PRO A 19 0.962 6.704 7.571 1.00 0.57 C ATOM 248 O PRO A 19 0.342 5.913 8.280 1.00 0.62 O ATOM 249 CB PRO A 19 3.001 7.624 8.669 1.00 0.75 C ATOM 250 CG PRO A 19 4.255 8.177 8.143 1.00 0.80 C ATOM 251 CD PRO A 19 3.938 8.497 6.721 1.00 0.67 C ATOM 0 HA PRO A 19 2.791 5.690 7.615 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.288 8.413 8.910 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.169 7.056 9.584 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.561 9.066 8.694 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.071 7.458 8.218 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.463 9.473 6.619 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.832 8.511 6.098 1.00 0.67 H new ATOM 259 N ASN A 20 0.392 7.601 6.788 1.00 0.58 N ATOM 260 CA ASN A 20 -1.053 7.705 6.566 1.00 0.67 C ATOM 261 C ASN A 20 -1.669 6.434 5.981 1.00 0.59 C ATOM 262 O ASN A 20 -2.891 6.313 5.921 1.00 0.71 O ATOM 263 CB ASN A 20 -1.346 8.857 5.614 1.00 0.82 C ATOM 264 CG ASN A 20 -1.354 10.203 6.290 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.920 11.217 5.570 1.00 1.23 O flip ATOM 266 ND2 ASN A 20 -1.745 10.333 7.447 1.00 1.35 N flip ATOM 0 H ASN A 20 0.928 8.299 6.272 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.500 7.872 7.546 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -0.599 8.862 4.820 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.314 8.690 5.141 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -2.073 9.520 7.969 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -1.742 11.254 7.886 1.00 1.35 H new ATOM 273 N TRP A 21 -0.839 5.507 5.527 1.00 0.46 N ATOM 274 CA TRP A 21 -1.318 4.378 4.758 1.00 0.45 C ATOM 275 C TRP A 21 -2.003 3.356 5.652 1.00 0.41 C ATOM 276 O TRP A 21 -1.654 3.179 6.822 1.00 0.49 O ATOM 277 CB TRP A 21 -0.149 3.714 4.009 1.00 0.58 C ATOM 278 CG TRP A 21 0.866 3.049 4.909 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.340 3.510 6.107 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.546 1.811 4.669 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.258 2.634 6.625 1.00 1.93 N ATOM 282 CE2 TRP A 21 2.404 1.586 5.764 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.513 0.868 3.638 1.00 2.36 C ATOM 284 CZ2 TRP A 21 3.217 0.462 5.856 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.324 -0.247 3.732 1.00 3.15 C ATOM 286 CH2 TRP A 21 3.164 -0.442 4.833 1.00 2.92 C ATOM 0 H TRP A 21 0.169 5.518 5.680 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.048 4.747 4.037 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -0.549 2.970 3.320 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.356 4.468 3.406 1.00 0.58 H new ATOM 0 HD1 TRP A 21 1.034 4.433 6.577 1.00 1.72 H new ATOM 0 HE1 TRP A 21 2.752 2.747 7.510 1.00 1.93 H new ATOM 0 HE3 TRP A 21 0.866 1.008 2.784 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.867 0.309 6.705 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 2.309 -0.982 2.940 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.784 -1.326 4.875 1.00 2.92 H new ATOM 297 N LYS A 22 -2.980 2.696 5.076 1.00 0.41 N ATOM 298 CA LYS A 22 -3.772 1.706 5.794 1.00 0.43 C ATOM 299 C LYS A 22 -3.629 0.324 5.186 1.00 0.46 C ATOM 300 O LYS A 22 -3.058 0.153 4.108 1.00 0.50 O ATOM 301 CB LYS A 22 -5.241 2.088 5.790 1.00 0.50 C ATOM 302 CG LYS A 22 -5.535 3.346 6.577 1.00 0.82 C ATOM 303 CD LYS A 22 -5.441 3.093 8.071 1.00 0.86 C ATOM 304 CE LYS A 22 -6.766 3.343 8.760 1.00 1.54 C ATOM 305 NZ LYS A 22 -6.710 3.002 10.206 1.00 2.06 N ATOM 0 H LYS A 22 -3.253 2.824 4.102 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.396 1.683 6.817 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.570 2.227 4.760 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.824 1.265 6.203 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.831 4.129 6.293 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.532 3.709 6.329 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -5.126 2.065 8.248 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.677 3.739 8.503 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -7.044 4.391 8.644 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -7.544 2.752 8.277 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -7.636 3.187 10.642 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -6.470 1.996 10.316 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.985 3.584 10.672 1.00 2.06 H new ATOM 319 N THR A 23 -4.185 -0.648 5.888 1.00 0.52 N ATOM 320 CA THR A 23 -4.133 -2.040 5.483 1.00 0.59 C ATOM 321 C THR A 23 -5.526 -2.646 5.454 1.00 0.61 C ATOM 322 O THR A 23 -6.383 -2.287 6.264 1.00 0.75 O ATOM 323 CB THR A 23 -3.259 -2.861 6.449 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.815 -2.828 7.773 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.857 -2.299 6.480 1.00 0.79 C ATOM 0 H THR A 23 -4.689 -0.491 6.761 1.00 0.52 H new ATOM 0 HA THR A 23 -3.699 -2.071 4.483 1.00 0.59 H new ATOM 0 HB THR A 23 -3.229 -3.893 6.099 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.252 -3.355 8.378 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.245 -2.885 7.166 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.425 -2.343 5.480 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.888 -1.263 6.817 1.00 0.79 H new ATOM 333 N ALA A 24 -5.755 -3.534 4.496 1.00 0.56 N ATOM 334 CA ALA A 24 -6.977 -4.322 4.449 1.00 0.58 C ATOM 335 C ALA A 24 -6.844 -5.448 3.447 1.00 0.50 C ATOM 336 O ALA A 24 -5.926 -5.459 2.624 1.00 0.49 O ATOM 337 CB ALA A 24 -8.173 -3.474 4.089 1.00 0.67 C ATOM 0 H ALA A 24 -5.104 -3.727 3.735 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.133 -4.734 5.446 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.067 -4.097 4.064 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.300 -2.688 4.834 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.017 -3.023 3.109 1.00 0.67 H new ATOM 343 N ARG A 25 -7.760 -6.389 3.528 1.00 0.51 N ATOM 344 CA ARG A 25 -7.751 -7.547 2.664 1.00 0.49 C ATOM 345 C ARG A 25 -9.131 -7.799 2.059 1.00 0.62 C ATOM 346 O ARG A 25 -10.154 -7.456 2.657 1.00 0.79 O ATOM 347 CB ARG A 25 -7.299 -8.774 3.448 1.00 0.56 C ATOM 348 CG ARG A 25 -5.844 -8.732 3.869 1.00 1.21 C ATOM 349 CD ARG A 25 -5.398 -10.038 4.501 1.00 1.29 C ATOM 350 NE ARG A 25 -3.991 -9.986 4.886 1.00 1.90 N ATOM 351 CZ ARG A 25 -3.161 -11.028 4.843 1.00 2.36 C ATOM 352 NH1 ARG A 25 -3.602 -12.229 4.488 1.00 2.40 N ATOM 353 NH2 ARG A 25 -1.885 -10.865 5.157 1.00 3.31 N ATOM 0 H ARG A 25 -8.531 -6.372 4.195 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.053 -7.355 1.849 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -7.922 -8.875 4.337 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.466 -9.663 2.840 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -5.221 -8.518 3.000 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -5.695 -7.917 4.577 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.010 -10.248 5.378 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -5.555 -10.857 3.799 1.00 1.29 H new ATOM 0 HE ARG A 25 -3.618 -9.093 5.209 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -4.584 -12.360 4.245 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -2.959 -13.020 4.458 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -1.541 -9.945 5.431 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -1.246 -11.660 5.125 1.00 3.31 H new ATOM 367 N ASP A 26 -9.145 -8.415 0.886 1.00 0.64 N ATOM 368 CA ASP A 26 -10.392 -8.793 0.226 1.00 0.81 C ATOM 369 C ASP A 26 -10.801 -10.181 0.646 1.00 0.82 C ATOM 370 O ASP A 26 -9.982 -10.930 1.189 1.00 0.76 O ATOM 371 CB ASP A 26 -10.280 -8.764 -1.305 1.00 0.94 C ATOM 372 CG ASP A 26 -10.190 -7.371 -1.889 1.00 1.37 C ATOM 373 OD1 ASP A 26 -9.090 -6.800 -1.916 1.00 1.65 O ATOM 374 OD2 ASP A 26 -11.224 -6.862 -2.371 1.00 1.94 O ATOM 0 H ASP A 26 -8.303 -8.666 0.367 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.139 -8.059 0.530 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.399 -9.330 -1.605 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.145 -9.271 -1.732 1.00 0.94 H new ATOM 379 N PRO A 27 -12.066 -10.549 0.405 1.00 0.99 N ATOM 380 CA PRO A 27 -12.584 -11.870 0.719 1.00 1.11 C ATOM 381 C PRO A 27 -11.669 -12.997 0.233 1.00 1.08 C ATOM 382 O PRO A 27 -11.397 -13.954 0.964 1.00 1.23 O ATOM 383 CB PRO A 27 -13.926 -11.912 -0.037 1.00 1.27 C ATOM 384 CG PRO A 27 -13.904 -10.722 -0.924 1.00 1.30 C ATOM 385 CD PRO A 27 -13.115 -9.710 -0.174 1.00 1.17 C ATOM 0 HA PRO A 27 -12.671 -12.023 1.795 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.026 -12.832 -0.613 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -14.769 -11.875 0.653 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.443 -10.952 -1.884 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -14.912 -10.364 -1.132 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.711 -8.936 -0.826 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.709 -9.206 0.589 1.00 1.17 H new ATOM 393 N GLU A 28 -11.141 -12.841 -0.979 1.00 1.03 N ATOM 394 CA GLU A 28 -10.361 -13.892 -1.618 1.00 1.17 C ATOM 395 C GLU A 28 -8.880 -13.761 -1.294 1.00 1.11 C ATOM 396 O GLU A 28 -8.024 -13.850 -2.177 1.00 1.20 O ATOM 397 CB GLU A 28 -10.585 -13.866 -3.125 1.00 1.33 C ATOM 398 CG GLU A 28 -11.984 -14.297 -3.511 1.00 1.49 C ATOM 399 CD GLU A 28 -12.209 -15.782 -3.322 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.482 -16.204 -2.180 1.00 2.81 O ATOM 401 OE2 GLU A 28 -12.104 -16.539 -4.311 1.00 2.22 O ATOM 0 H GLU A 28 -11.241 -11.993 -1.538 1.00 1.03 H new ATOM 0 HA GLU A 28 -10.699 -14.851 -1.226 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.403 -12.858 -3.499 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -9.860 -14.521 -3.608 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.708 -13.745 -2.913 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.166 -14.036 -4.553 1.00 1.49 H new ATOM 408 N GLY A 29 -8.598 -13.548 -0.017 1.00 1.05 N ATOM 409 CA GLY A 29 -7.236 -13.581 0.486 1.00 1.11 C ATOM 410 C GLY A 29 -6.309 -12.567 -0.154 1.00 0.98 C ATOM 411 O GLY A 29 -5.090 -12.747 -0.155 1.00 1.12 O ATOM 0 H GLY A 29 -9.302 -13.349 0.694 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -7.255 -13.410 1.562 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -6.827 -14.579 0.329 1.00 1.11 H new ATOM 415 N LYS A 30 -6.870 -11.500 -0.697 1.00 0.81 N ATOM 416 CA LYS A 30 -6.057 -10.432 -1.253 1.00 0.80 C ATOM 417 C LYS A 30 -5.643 -9.489 -0.140 1.00 0.59 C ATOM 418 O LYS A 30 -6.455 -9.141 0.696 1.00 0.51 O ATOM 419 CB LYS A 30 -6.838 -9.638 -2.295 1.00 0.98 C ATOM 420 CG LYS A 30 -7.434 -10.467 -3.417 1.00 1.63 C ATOM 421 CD LYS A 30 -8.271 -9.589 -4.328 1.00 2.29 C ATOM 422 CE LYS A 30 -9.010 -10.395 -5.378 1.00 3.20 C ATOM 423 NZ LYS A 30 -9.910 -9.534 -6.189 1.00 3.71 N ATOM 0 H LYS A 30 -7.877 -11.351 -0.765 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.183 -10.878 -1.727 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.643 -9.101 -1.793 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -6.177 -8.888 -2.729 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -6.638 -10.943 -3.989 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -8.050 -11.265 -3.002 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -8.990 -9.029 -3.730 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -7.627 -8.859 -4.819 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -8.291 -10.890 -6.031 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -9.593 -11.179 -4.894 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -10.401 -10.115 -6.898 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -10.610 -9.081 -5.568 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -9.349 -8.802 -6.670 1.00 3.71 H new ATOM 437 N ILE A 31 -4.393 -9.073 -0.132 1.00 0.64 N ATOM 438 CA ILE A 31 -3.918 -8.103 0.843 1.00 0.56 C ATOM 439 C ILE A 31 -3.424 -6.859 0.114 1.00 0.56 C ATOM 440 O ILE A 31 -2.780 -6.965 -0.925 1.00 0.69 O ATOM 441 CB ILE A 31 -2.778 -8.666 1.728 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.145 -7.572 2.593 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.705 -9.305 0.878 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.108 -6.813 3.475 1.00 0.85 C ATOM 0 H ILE A 31 -3.682 -9.391 -0.791 1.00 0.64 H new ATOM 0 HA ILE A 31 -4.753 -7.860 1.500 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.223 -9.417 2.381 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -1.381 -8.026 3.223 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -1.639 -6.862 1.939 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -0.915 -9.693 1.521 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.137 -10.122 0.300 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.288 -8.561 0.199 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -2.563 -6.062 4.047 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -3.860 -6.323 2.856 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.597 -7.506 4.160 1.00 0.85 H new ATOM 456 N TYR A 32 -3.739 -5.689 0.635 1.00 0.47 N ATOM 457 CA TYR A 32 -3.327 -4.454 -0.014 1.00 0.49 C ATOM 458 C TYR A 32 -2.897 -3.415 1.003 1.00 0.42 C ATOM 459 O TYR A 32 -3.017 -3.613 2.215 1.00 0.42 O ATOM 460 CB TYR A 32 -4.468 -3.866 -0.850 1.00 0.59 C ATOM 461 CG TYR A 32 -4.873 -4.700 -2.040 1.00 0.99 C ATOM 462 CD1 TYR A 32 -4.176 -4.627 -3.238 1.00 2.11 C ATOM 463 CD2 TYR A 32 -5.962 -5.551 -1.964 1.00 0.90 C ATOM 464 CE1 TYR A 32 -4.562 -5.376 -4.332 1.00 3.06 C ATOM 465 CE2 TYR A 32 -6.349 -6.306 -3.049 1.00 1.77 C ATOM 466 CZ TYR A 32 -5.646 -6.218 -4.229 1.00 2.85 C ATOM 467 OH TYR A 32 -6.046 -6.964 -5.312 1.00 3.83 O ATOM 0 H TYR A 32 -4.272 -5.565 1.495 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.485 -4.703 -0.660 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -5.337 -3.728 -0.207 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -4.171 -2.877 -1.201 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -3.319 -3.975 -3.316 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -6.517 -5.624 -1.040 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -4.017 -5.302 -5.262 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -7.201 -6.965 -2.974 1.00 1.77 H new ATOM 0 HH TYR A 32 -5.269 -7.170 -5.872 1.00 3.83 H new ATOM 477 N TYR A 33 -2.438 -2.295 0.481 1.00 0.47 N ATOM 478 CA TYR A 33 -2.032 -1.158 1.270 1.00 0.46 C ATOM 479 C TYR A 33 -2.588 0.099 0.642 1.00 0.41 C ATOM 480 O TYR A 33 -2.428 0.312 -0.549 1.00 0.49 O ATOM 481 CB TYR A 33 -0.519 -1.078 1.301 1.00 0.63 C ATOM 482 CG TYR A 33 0.140 -2.200 2.072 1.00 0.60 C ATOM 483 CD1 TYR A 33 -0.173 -2.428 3.404 1.00 0.80 C ATOM 484 CD2 TYR A 33 1.062 -3.042 1.464 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.417 -3.456 4.110 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.654 -4.077 2.161 1.00 0.89 C ATOM 487 CZ TYR A 33 1.327 -4.278 3.485 1.00 0.90 C ATOM 488 OH TYR A 33 1.912 -5.307 4.185 1.00 1.13 O ATOM 0 H TYR A 33 -2.336 -2.151 -0.524 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.409 -1.262 2.287 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.144 -1.085 0.278 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.225 -0.126 1.742 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.891 -1.790 3.897 1.00 0.80 H new ATOM 0 HD2 TYR A 33 1.321 -2.885 0.427 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.166 -3.615 5.148 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.368 -4.724 1.672 1.00 0.89 H new ATOM 0 HH TYR A 33 2.529 -5.792 3.598 1.00 1.13 H new ATOM 498 N TYR A 34 -3.194 0.949 1.431 1.00 0.37 N ATOM 499 CA TYR A 34 -3.925 2.082 0.880 1.00 0.38 C ATOM 500 C TYR A 34 -3.276 3.399 1.244 1.00 0.35 C ATOM 501 O TYR A 34 -2.970 3.650 2.404 1.00 0.43 O ATOM 502 CB TYR A 34 -5.376 2.073 1.359 1.00 0.56 C ATOM 503 CG TYR A 34 -6.089 0.758 1.135 1.00 0.73 C ATOM 504 CD1 TYR A 34 -5.926 0.039 -0.044 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.932 0.239 2.104 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.585 -1.157 -0.247 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.592 -0.956 1.909 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.416 -1.650 0.733 1.00 2.19 C ATOM 509 OH TYR A 34 -8.079 -2.838 0.536 1.00 2.97 O ATOM 0 H TYR A 34 -3.202 0.887 2.449 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.903 1.981 -0.205 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.398 2.310 2.423 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.923 2.863 0.845 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.273 0.423 -0.814 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -7.075 0.780 3.028 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.449 -1.702 -1.169 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -8.245 -1.346 2.676 1.00 2.24 H new ATOM 0 HH TYR A 34 -7.604 -3.559 1.000 1.00 2.97 H new ATOM 519 N HIS A 35 -3.054 4.234 0.240 1.00 0.35 N ATOM 520 CA HIS A 35 -2.545 5.560 0.468 1.00 0.39 C ATOM 521 C HIS A 35 -3.695 6.539 0.370 1.00 0.39 C ATOM 522 O HIS A 35 -4.259 6.731 -0.704 1.00 0.45 O ATOM 523 CB HIS A 35 -1.498 5.939 -0.579 1.00 0.47 C ATOM 524 CG HIS A 35 -0.300 5.039 -0.690 1.00 1.20 C ATOM 525 ND1 HIS A 35 1.016 5.341 -0.732 1.00 2.03 N flip ATOM 526 CD2 HIS A 35 -0.380 3.670 -0.851 1.00 1.94 C flip ATOM 527 CE1 HIS A 35 1.704 4.173 -0.926 1.00 2.59 C flip ATOM 528 NE2 HIS A 35 0.837 3.178 -0.991 1.00 2.50 N flip ATOM 0 H HIS A 35 -3.222 4.007 -0.740 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.080 5.589 1.453 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.987 5.976 -1.552 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.147 6.948 -0.360 1.00 0.47 H new ATOM 0 HD1 HIS A 35 1.424 6.271 -0.636 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -1.293 3.093 -0.861 1.00 1.94 H new ATOM 0 HE1 HIS A 35 2.777 4.080 -1.012 1.00 2.59 H new ATOM 537 N VAL A 36 -4.019 7.165 1.477 1.00 0.40 N ATOM 538 CA VAL A 36 -5.201 7.998 1.565 1.00 0.47 C ATOM 539 C VAL A 36 -5.054 9.328 0.814 1.00 0.54 C ATOM 540 O VAL A 36 -6.008 9.791 0.190 1.00 0.62 O ATOM 541 CB VAL A 36 -5.521 8.256 3.044 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.201 7.045 3.662 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.239 8.571 3.794 1.00 0.54 C ATOM 0 H VAL A 36 -3.476 7.114 2.339 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.020 7.463 1.084 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.200 9.106 3.115 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.420 7.246 4.711 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.130 6.839 3.130 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.541 6.180 3.589 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.467 8.754 4.844 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.554 7.727 3.713 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.774 9.458 3.364 1.00 0.54 H new ATOM 553 N ILE A 37 -3.872 9.940 0.862 1.00 0.57 N ATOM 554 CA ILE A 37 -3.637 11.185 0.133 1.00 0.67 C ATOM 555 C ILE A 37 -3.578 10.957 -1.370 1.00 0.61 C ATOM 556 O ILE A 37 -4.338 11.537 -2.138 1.00 0.68 O ATOM 557 CB ILE A 37 -2.332 11.886 0.581 1.00 0.80 C ATOM 558 CG1 ILE A 37 -2.551 12.572 1.913 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.860 12.903 -0.452 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.521 11.647 3.096 1.00 0.94 C ATOM 0 H ILE A 37 -3.070 9.599 1.392 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.484 11.829 0.368 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.558 11.125 0.681 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.786 13.337 2.045 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -3.513 13.084 1.891 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.941 13.376 -0.104 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.672 12.399 -1.400 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.629 13.663 -0.592 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.686 12.219 4.009 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.305 10.897 2.991 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.551 11.153 3.147 1.00 0.94 H new ATOM 572 N THR A 38 -2.666 10.092 -1.760 1.00 0.54 N ATOM 573 CA THR A 38 -2.330 9.894 -3.160 1.00 0.53 C ATOM 574 C THR A 38 -3.324 9.014 -3.918 1.00 0.47 C ATOM 575 O THR A 38 -3.327 9.002 -5.148 1.00 0.51 O ATOM 576 CB THR A 38 -0.918 9.315 -3.287 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.743 8.225 -2.370 1.00 0.53 O ATOM 578 CG2 THR A 38 0.114 10.384 -3.000 1.00 0.68 C ATOM 0 H THR A 38 -2.135 9.504 -1.118 1.00 0.54 H new ATOM 0 HA THR A 38 -2.379 10.879 -3.623 1.00 0.53 H new ATOM 0 HB THR A 38 -0.786 8.952 -4.306 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.204 7.977 -2.334 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.113 9.959 -3.094 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.001 11.201 -3.712 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.026 10.762 -1.987 1.00 0.68 H new ATOM 586 N ARG A 39 -4.149 8.273 -3.177 1.00 0.42 N ATOM 587 CA ARG A 39 -5.102 7.318 -3.756 1.00 0.41 C ATOM 588 C ARG A 39 -4.369 6.130 -4.372 1.00 0.35 C ATOM 589 O ARG A 39 -4.691 5.697 -5.476 1.00 0.40 O ATOM 590 CB ARG A 39 -6.007 7.954 -4.826 1.00 0.53 C ATOM 591 CG ARG A 39 -7.077 8.876 -4.298 1.00 0.83 C ATOM 592 CD ARG A 39 -6.507 10.250 -4.121 1.00 1.37 C ATOM 593 NE ARG A 39 -7.474 11.184 -3.545 1.00 2.08 N ATOM 594 CZ ARG A 39 -7.299 12.504 -3.489 1.00 2.85 C ATOM 595 NH1 ARG A 39 -6.165 13.053 -3.911 1.00 3.22 N ATOM 596 NH2 ARG A 39 -8.260 13.276 -3.000 1.00 3.62 N ATOM 0 H ARG A 39 -4.177 8.316 -2.158 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.734 6.985 -2.933 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.381 8.511 -5.523 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.485 7.157 -5.395 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.920 8.906 -4.989 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.457 8.503 -3.347 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -5.629 10.196 -3.477 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -6.171 10.628 -5.086 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.338 10.800 -3.162 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -5.420 12.463 -4.282 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -6.040 14.064 -3.864 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -9.130 12.859 -2.668 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -8.129 14.287 -2.956 1.00 3.62 H new ATOM 610 N GLN A 40 -3.395 5.587 -3.656 1.00 0.30 N ATOM 611 CA GLN A 40 -2.597 4.507 -4.187 1.00 0.31 C ATOM 612 C GLN A 40 -2.789 3.253 -3.358 1.00 0.29 C ATOM 613 O GLN A 40 -3.232 3.314 -2.213 1.00 0.29 O ATOM 614 CB GLN A 40 -1.134 4.894 -4.160 1.00 0.37 C ATOM 615 CG GLN A 40 -0.819 6.180 -4.878 1.00 0.43 C ATOM 616 CD GLN A 40 0.620 6.592 -4.727 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.252 6.327 -3.703 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.143 7.241 -5.743 1.00 0.71 N ATOM 0 H GLN A 40 -3.144 5.879 -2.711 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.913 4.313 -5.212 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.813 4.983 -3.122 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.549 4.090 -4.607 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -1.051 6.066 -5.937 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.462 6.972 -4.494 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.577 7.436 -6.569 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.114 7.550 -5.705 1.00 0.71 H new ATOM 627 N THR A 41 -2.434 2.125 -3.928 1.00 0.34 N ATOM 628 CA THR A 41 -2.555 0.860 -3.238 1.00 0.35 C ATOM 629 C THR A 41 -1.436 -0.082 -3.660 1.00 0.48 C ATOM 630 O THR A 41 -1.125 -0.182 -4.846 1.00 0.62 O ATOM 631 CB THR A 41 -3.932 0.206 -3.469 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.876 -1.209 -3.255 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.435 0.514 -4.857 1.00 0.45 C ATOM 0 H THR A 41 -2.057 2.057 -4.873 1.00 0.34 H new ATOM 0 HA THR A 41 -2.467 1.059 -2.170 1.00 0.35 H new ATOM 0 HB THR A 41 -4.630 0.625 -2.745 1.00 0.39 H new ATOM 0 HG1 THR A 41 -4.763 -1.598 -3.407 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.408 0.045 -5.004 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.530 1.593 -4.978 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.731 0.127 -5.593 1.00 0.45 H new ATOM 641 N GLN A 42 -0.808 -0.741 -2.690 1.00 0.51 N ATOM 642 CA GLN A 42 0.292 -1.652 -2.995 1.00 0.65 C ATOM 643 C GLN A 42 0.088 -3.021 -2.355 1.00 0.67 C ATOM 644 O GLN A 42 -0.292 -3.126 -1.195 1.00 0.74 O ATOM 645 CB GLN A 42 1.630 -1.058 -2.551 1.00 0.90 C ATOM 646 CG GLN A 42 1.567 -0.274 -1.253 1.00 1.09 C ATOM 647 CD GLN A 42 2.939 0.043 -0.694 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.461 -0.684 0.146 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.547 1.111 -1.186 1.00 2.06 N ATOM 0 H GLN A 42 -1.037 -0.664 -1.699 1.00 0.51 H new ATOM 0 HA GLN A 42 0.307 -1.787 -4.077 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.353 -1.866 -2.439 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.003 -0.404 -3.339 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.024 0.656 -1.421 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.002 -0.844 -0.516 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.078 1.689 -1.883 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.485 1.356 -0.868 1.00 2.06 H new ATOM 658 N TRP A 43 0.306 -4.062 -3.146 1.00 0.77 N ATOM 659 CA TRP A 43 0.204 -5.442 -2.680 1.00 0.94 C ATOM 660 C TRP A 43 1.563 -5.963 -2.215 1.00 1.09 C ATOM 661 O TRP A 43 1.669 -6.666 -1.210 1.00 1.28 O ATOM 662 CB TRP A 43 -0.336 -6.317 -3.820 1.00 1.10 C ATOM 663 CG TRP A 43 -0.297 -7.796 -3.551 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.168 -8.515 -2.788 1.00 2.71 C ATOM 665 CD2 TRP A 43 0.652 -8.741 -4.068 1.00 2.83 C ATOM 666 NE1 TRP A 43 -0.813 -9.841 -2.785 1.00 3.66 N ATOM 667 CE2 TRP A 43 0.300 -10.005 -3.563 1.00 3.72 C ATOM 668 CE3 TRP A 43 1.768 -8.639 -4.904 1.00 3.43 C ATOM 669 CZ2 TRP A 43 1.020 -11.157 -3.865 1.00 4.80 C ATOM 670 CZ3 TRP A 43 2.482 -9.783 -5.205 1.00 4.59 C ATOM 671 CH2 TRP A 43 2.105 -11.027 -4.686 1.00 5.14 C ATOM 0 H TRP A 43 0.559 -3.976 -4.130 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.478 -5.480 -1.830 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.366 -6.026 -4.026 1.00 1.10 H new ATOM 0 HB3 TRP A 43 0.240 -6.110 -4.722 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.015 -8.101 -2.262 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -1.300 -10.584 -2.284 1.00 3.66 H new ATOM 0 HE3 TRP A 43 2.067 -7.683 -5.307 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 0.732 -12.118 -3.465 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 3.345 -9.716 -5.851 1.00 4.59 H new ATOM 0 HH2 TRP A 43 2.684 -11.903 -4.940 1.00 5.14 H new