USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.104 USER MOD Single : A 49 SER OG : rot 97:sc= 0.132 USER MOD Single : A 50 ASN :FLIP amide:sc= -2.57 F(o=-4,f=-2.6) USER MOD Single : A 52 SER OG : rot 58:sc= 0.0361 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 60 ASN : amide:sc= -0.0718 K(o=-0.072,f=-1.3!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 ASN : amide:sc= -3.06 K(o=-3.1,f=-7.6!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 157:sc= -0.0851 (180deg=-0.504) USER MOD Single : B 78 SER OG : rot 180:sc= 0 USER MOD Single : B 82 SER OG : rot 180:sc= 0.0928 USER MOD Single : B 83 THR OG1 : rot -58:sc= 0.381 USER MOD Single : B 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N ARG A 19 -8.506 -5.277 3.085 1.00 0.00 N ATOM 51 CA ARG A 19 -7.724 -5.452 1.864 1.00 0.00 C ATOM 52 C ARG A 19 -7.673 -4.160 1.051 1.00 0.00 C ATOM 53 O ARG A 19 -7.862 -4.176 -0.164 1.00 0.00 O ATOM 54 CB ARG A 19 -8.321 -6.578 1.014 1.00 0.00 C ATOM 55 CG ARG A 19 -9.828 -6.478 0.846 1.00 0.00 C ATOM 56 CD ARG A 19 -10.332 -7.398 -0.254 1.00 0.00 C ATOM 57 NE ARG A 19 -11.211 -8.442 0.264 1.00 0.00 N ATOM 58 CZ ARG A 19 -12.097 -9.097 -0.479 1.00 0.00 C ATOM 59 NH1 ARG A 19 -12.224 -8.815 -1.769 1.00 0.00 N ATOM 60 NH2 ARG A 19 -12.857 -10.036 0.067 1.00 0.00 N ATOM 0 HA ARG A 19 -6.706 -5.715 2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.852 -6.567 0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.077 -7.536 1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.317 -6.733 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.101 -5.449 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.867 -6.811 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.483 -7.857 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.141 -8.683 1.253 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.641 -8.094 -2.193 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.905 -9.319 -2.337 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.762 -10.256 1.058 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.537 -10.538 -0.504 1.00 0.00 H new ATOM 74 N TRP A 20 -7.425 -3.042 1.729 1.00 0.00 N ATOM 75 CA TRP A 20 -7.355 -1.743 1.076 1.00 0.00 C ATOM 76 C TRP A 20 -6.220 -0.916 1.656 1.00 0.00 C ATOM 77 O TRP A 20 -5.779 -1.159 2.774 1.00 0.00 O ATOM 78 CB TRP A 20 -8.683 -1.002 1.224 1.00 0.00 C ATOM 79 CG TRP A 20 -9.804 -1.703 0.531 1.00 0.00 C ATOM 80 CD1 TRP A 20 -10.481 -2.799 0.980 1.00 0.00 C ATOM 81 CD2 TRP A 20 -10.365 -1.370 -0.741 1.00 0.00 C ATOM 82 NE1 TRP A 20 -11.424 -3.178 0.053 1.00 0.00 N ATOM 83 CE2 TRP A 20 -11.372 -2.311 -1.011 1.00 0.00 C ATOM 84 CE3 TRP A 20 -10.111 -0.366 -1.678 1.00 0.00 C ATOM 85 CZ2 TRP A 20 -12.121 -2.279 -2.184 1.00 0.00 C ATOM 86 CZ3 TRP A 20 -10.859 -0.333 -2.840 1.00 0.00 C ATOM 87 CH2 TRP A 20 -11.852 -1.285 -3.084 1.00 0.00 C ATOM 0 H TRP A 20 -7.269 -3.013 2.737 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.160 -1.900 0.015 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.922 -0.897 2.282 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.582 0.005 0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.303 -3.295 1.923 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.058 -3.972 0.141 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.343 0.372 -1.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.888 -3.014 -2.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -10.673 0.441 -3.570 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.419 -1.235 -4.002 1.00 0.00 H new ATOM 98 N ALA A 21 -5.739 0.057 0.896 1.00 0.00 N ATOM 99 CA ALA A 21 -4.668 0.905 1.363 1.00 0.00 C ATOM 100 C ALA A 21 -5.125 2.351 1.378 1.00 0.00 C ATOM 101 O ALA A 21 -5.190 3.000 0.333 1.00 0.00 O ATOM 102 CB ALA A 21 -3.445 0.743 0.476 1.00 0.00 C ATOM 0 H ALA A 21 -6.076 0.273 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.399 0.612 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.644 1.388 0.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.114 -0.295 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.698 1.020 -0.547 1.00 0.00 H new ATOM 108 N ARG A 22 -5.423 2.863 2.562 1.00 0.00 N ATOM 109 CA ARG A 22 -5.851 4.244 2.686 1.00 0.00 C ATOM 110 C ARG A 22 -4.724 5.060 3.286 1.00 0.00 C ATOM 111 O ARG A 22 -4.382 4.914 4.461 1.00 0.00 O ATOM 112 CB ARG A 22 -7.126 4.351 3.528 1.00 0.00 C ATOM 113 CG ARG A 22 -7.304 5.690 4.228 1.00 0.00 C ATOM 114 CD ARG A 22 -7.865 5.511 5.628 1.00 0.00 C ATOM 115 NE ARG A 22 -9.104 6.259 5.819 1.00 0.00 N ATOM 116 CZ ARG A 22 -9.338 7.041 6.868 1.00 0.00 C ATOM 117 NH1 ARG A 22 -8.423 7.170 7.819 1.00 0.00 N ATOM 118 NH2 ARG A 22 -10.489 7.693 6.968 1.00 0.00 N ATOM 0 H ARG A 22 -5.377 2.348 3.441 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.088 4.638 1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.988 4.173 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.119 3.560 4.278 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.345 6.205 4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.973 6.322 3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.048 4.453 5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.127 5.839 6.359 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.831 6.177 5.108 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.538 6.669 7.746 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.604 7.771 8.623 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.196 7.595 6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.667 8.293 7.774 1.00 0.00 H new ATOM 132 N ALA A 23 -4.139 5.896 2.449 1.00 0.00 N ATOM 133 CA ALA A 23 -3.022 6.729 2.857 1.00 0.00 C ATOM 134 C ALA A 23 -3.468 7.927 3.680 1.00 0.00 C ATOM 135 O ALA A 23 -4.364 8.670 3.285 1.00 0.00 O ATOM 136 CB ALA A 23 -2.247 7.194 1.635 1.00 0.00 C ATOM 0 H ALA A 23 -4.421 6.017 1.476 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.377 6.122 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.411 7.818 1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.869 6.327 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.905 7.770 0.984 1.00 0.00 H new ATOM 142 N LEU A 24 -2.802 8.121 4.811 1.00 0.00 N ATOM 143 CA LEU A 24 -3.078 9.249 5.690 1.00 0.00 C ATOM 144 C LEU A 24 -1.960 10.266 5.515 1.00 0.00 C ATOM 145 O LEU A 24 -2.076 11.431 5.896 1.00 0.00 O ATOM 146 CB LEU A 24 -3.159 8.793 7.150 1.00 0.00 C ATOM 147 CG LEU A 24 -3.701 7.377 7.360 1.00 0.00 C ATOM 148 CD1 LEU A 24 -3.352 6.875 8.752 1.00 0.00 C ATOM 149 CD2 LEU A 24 -5.206 7.345 7.143 1.00 0.00 C ATOM 0 H LEU A 24 -2.060 7.505 5.143 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.039 9.694 5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.163 8.853 7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.791 9.492 7.698 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.234 6.717 6.629 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.745 5.867 8.884 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.269 6.861 8.873 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.792 7.537 9.498 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.574 6.331 7.296 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.690 8.018 7.851 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.434 7.664 6.126 1.00 0.00 H new ATOM 161 N TYR A 25 -0.879 9.784 4.911 1.00 0.00 N ATOM 162 CA TYR A 25 0.304 10.581 4.626 1.00 0.00 C ATOM 163 C TYR A 25 0.803 10.239 3.228 1.00 0.00 C ATOM 164 O TYR A 25 0.219 9.387 2.557 1.00 0.00 O ATOM 165 CB TYR A 25 1.411 10.309 5.652 1.00 0.00 C ATOM 166 CG TYR A 25 0.906 10.093 7.061 1.00 0.00 C ATOM 167 CD1 TYR A 25 0.484 8.838 7.485 1.00 0.00 C ATOM 168 CD2 TYR A 25 0.855 11.143 7.968 1.00 0.00 C ATOM 169 CE1 TYR A 25 0.024 8.638 8.773 1.00 0.00 C ATOM 170 CE2 TYR A 25 0.398 10.950 9.258 1.00 0.00 C ATOM 171 CZ TYR A 25 -0.017 9.697 9.655 1.00 0.00 C ATOM 172 OH TYR A 25 -0.474 9.502 10.938 1.00 0.00 O ATOM 0 H TYR A 25 -0.801 8.815 4.602 1.00 0.00 H new ATOM 0 HA TYR A 25 0.041 11.637 4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.973 9.429 5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.107 11.148 5.651 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.516 8.006 6.797 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.178 12.127 7.660 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.302 7.657 9.087 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.366 11.777 9.952 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.437 10.348 11.431 1.00 0.00 H new ATOM 182 N ASP A 26 1.871 10.896 2.788 1.00 0.00 N ATOM 183 CA ASP A 26 2.436 10.640 1.464 1.00 0.00 C ATOM 184 C ASP A 26 2.715 9.147 1.262 1.00 0.00 C ATOM 185 O ASP A 26 2.328 8.312 2.079 1.00 0.00 O ATOM 186 CB ASP A 26 3.726 11.440 1.272 1.00 0.00 C ATOM 187 CG ASP A 26 3.898 11.929 -0.153 1.00 0.00 C ATOM 188 OD1 ASP A 26 2.979 12.604 -0.664 1.00 0.00 O ATOM 189 OD2 ASP A 26 4.950 11.635 -0.760 1.00 0.00 O ATOM 0 H ASP A 26 2.363 11.609 3.326 1.00 0.00 H new ATOM 0 HA ASP A 26 1.704 10.957 0.721 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.724 12.295 1.948 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.579 10.819 1.545 1.00 0.00 H new ATOM 194 N PHE A 27 3.378 8.812 0.163 1.00 0.00 N ATOM 195 CA PHE A 27 3.682 7.416 -0.142 1.00 0.00 C ATOM 196 C PHE A 27 5.130 7.060 0.192 1.00 0.00 C ATOM 197 O PHE A 27 6.034 7.889 0.076 1.00 0.00 O ATOM 198 CB PHE A 27 3.403 7.131 -1.614 1.00 0.00 C ATOM 199 CG PHE A 27 4.398 7.755 -2.548 1.00 0.00 C ATOM 200 CD1 PHE A 27 4.273 9.079 -2.933 1.00 0.00 C ATOM 201 CD2 PHE A 27 5.456 7.012 -3.040 1.00 0.00 C ATOM 202 CE1 PHE A 27 5.187 9.653 -3.796 1.00 0.00 C ATOM 203 CE2 PHE A 27 6.374 7.580 -3.903 1.00 0.00 C ATOM 204 CZ PHE A 27 6.238 8.902 -4.283 1.00 0.00 C ATOM 0 H PHE A 27 3.715 9.481 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 27 3.038 6.796 0.481 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.397 6.052 -1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.406 7.495 -1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.452 9.670 -2.555 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.566 5.978 -2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.079 10.687 -4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.197 6.991 -4.280 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.953 9.347 -4.960 1.00 0.00 H new ATOM 214 N GLU A 28 5.328 5.816 0.625 1.00 0.00 N ATOM 215 CA GLU A 28 6.631 5.312 1.000 1.00 0.00 C ATOM 216 C GLU A 28 7.286 4.540 -0.145 1.00 0.00 C ATOM 217 O GLU A 28 8.359 3.960 0.021 1.00 0.00 O ATOM 218 CB GLU A 28 6.460 4.394 2.205 1.00 0.00 C ATOM 219 CG GLU A 28 7.767 3.906 2.770 1.00 0.00 C ATOM 220 CD GLU A 28 8.190 4.656 4.018 1.00 0.00 C ATOM 221 OE1 GLU A 28 8.661 5.805 3.887 1.00 0.00 O ATOM 222 OE2 GLU A 28 8.052 4.093 5.124 1.00 0.00 O ATOM 0 H GLU A 28 4.578 5.132 0.723 1.00 0.00 H new ATOM 0 HA GLU A 28 7.279 6.154 1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.911 4.925 2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.853 3.536 1.916 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.682 2.844 3.002 1.00 0.00 H new ATOM 0 HG3 GLU A 28 8.544 4.006 2.012 1.00 0.00 H new ATOM 229 N ALA A 29 6.642 4.521 -1.305 1.00 0.00 N ATOM 230 CA ALA A 29 7.187 3.796 -2.444 1.00 0.00 C ATOM 231 C ALA A 29 8.446 4.472 -2.973 1.00 0.00 C ATOM 232 O ALA A 29 8.377 5.480 -3.674 1.00 0.00 O ATOM 233 CB ALA A 29 6.143 3.679 -3.545 1.00 0.00 C ATOM 0 H ALA A 29 5.755 4.992 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 29 7.458 2.794 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.565 3.135 -4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.273 3.143 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.843 4.675 -3.869 1.00 0.00 H new ATOM 239 N LEU A 30 9.596 3.899 -2.636 1.00 0.00 N ATOM 240 CA LEU A 30 10.877 4.432 -3.077 1.00 0.00 C ATOM 241 C LEU A 30 11.394 3.639 -4.268 1.00 0.00 C ATOM 242 O LEU A 30 12.370 4.025 -4.912 1.00 0.00 O ATOM 243 CB LEU A 30 11.901 4.386 -1.939 1.00 0.00 C ATOM 244 CG LEU A 30 11.414 4.956 -0.605 1.00 0.00 C ATOM 245 CD1 LEU A 30 12.371 4.580 0.516 1.00 0.00 C ATOM 246 CD2 LEU A 30 11.262 6.468 -0.694 1.00 0.00 C ATOM 0 H LEU A 30 9.666 3.062 -2.057 1.00 0.00 H new ATOM 0 HA LEU A 30 10.732 5.470 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.204 3.350 -1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.790 4.935 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 30 10.438 4.526 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.009 4.994 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.430 3.494 0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.361 4.982 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.915 6.856 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.225 6.917 -0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.538 6.716 -1.470 1.00 0.00 H new ATOM 258 N GLU A 31 10.728 2.525 -4.552 1.00 0.00 N ATOM 259 CA GLU A 31 11.118 1.668 -5.668 1.00 0.00 C ATOM 260 C GLU A 31 10.166 1.835 -6.849 1.00 0.00 C ATOM 261 O GLU A 31 9.090 2.420 -6.715 1.00 0.00 O ATOM 262 CB GLU A 31 11.156 0.204 -5.228 1.00 0.00 C ATOM 263 CG GLU A 31 12.555 -0.392 -5.222 1.00 0.00 C ATOM 264 CD GLU A 31 12.628 -1.717 -5.957 1.00 0.00 C ATOM 265 OE1 GLU A 31 11.576 -2.374 -6.106 1.00 0.00 O ATOM 266 OE2 GLU A 31 13.739 -2.096 -6.385 1.00 0.00 O ATOM 0 H GLU A 31 9.918 2.194 -4.027 1.00 0.00 H new ATOM 0 HA GLU A 31 12.116 1.969 -5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.731 0.122 -4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.522 -0.383 -5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.248 0.313 -5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.881 -0.534 -4.192 1.00 0.00 H new ATOM 273 N GLU A 32 10.571 1.317 -8.006 1.00 0.00 N ATOM 274 CA GLU A 32 9.758 1.409 -9.215 1.00 0.00 C ATOM 275 C GLU A 32 8.742 0.271 -9.279 1.00 0.00 C ATOM 276 O GLU A 32 7.654 0.429 -9.832 1.00 0.00 O ATOM 277 CB GLU A 32 10.648 1.388 -10.459 1.00 0.00 C ATOM 278 CG GLU A 32 11.633 0.231 -10.486 1.00 0.00 C ATOM 279 CD GLU A 32 12.954 0.605 -11.131 1.00 0.00 C ATOM 280 OE1 GLU A 32 12.981 0.787 -12.366 1.00 0.00 O ATOM 281 OE2 GLU A 32 13.961 0.716 -10.401 1.00 0.00 O ATOM 0 H GLU A 32 11.458 0.829 -8.131 1.00 0.00 H new ATOM 0 HA GLU A 32 9.214 2.353 -9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.016 1.337 -11.346 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.201 2.326 -10.515 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.814 -0.111 -9.467 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.191 -0.605 -11.029 1.00 0.00 H new ATOM 288 N ASP A 33 9.103 -0.873 -8.704 1.00 0.00 N ATOM 289 CA ASP A 33 8.218 -2.035 -8.691 1.00 0.00 C ATOM 290 C ASP A 33 7.109 -1.853 -7.665 1.00 0.00 C ATOM 291 O ASP A 33 6.296 -2.751 -7.446 1.00 0.00 O ATOM 292 CB ASP A 33 9.011 -3.304 -8.373 1.00 0.00 C ATOM 293 CG ASP A 33 9.210 -4.183 -9.592 1.00 0.00 C ATOM 294 OD1 ASP A 33 8.200 -4.636 -10.170 1.00 0.00 O ATOM 295 OD2 ASP A 33 10.378 -4.420 -9.968 1.00 0.00 O ATOM 0 H ASP A 33 10.000 -1.021 -8.242 1.00 0.00 H new ATOM 0 HA ASP A 33 7.770 -2.132 -9.680 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.983 -3.029 -7.965 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.490 -3.871 -7.601 1.00 0.00 H new ATOM 300 N GLU A 34 7.087 -0.686 -7.033 1.00 0.00 N ATOM 301 CA GLU A 34 6.086 -0.381 -6.022 1.00 0.00 C ATOM 302 C GLU A 34 5.059 0.616 -6.548 1.00 0.00 C ATOM 303 O GLU A 34 5.046 0.942 -7.736 1.00 0.00 O ATOM 304 CB GLU A 34 6.766 0.176 -4.770 1.00 0.00 C ATOM 305 CG GLU A 34 7.740 -0.801 -4.130 1.00 0.00 C ATOM 306 CD GLU A 34 8.701 -0.127 -3.171 1.00 0.00 C ATOM 307 OE1 GLU A 34 8.592 1.103 -2.985 1.00 0.00 O ATOM 308 OE2 GLU A 34 9.565 -0.829 -2.605 1.00 0.00 O ATOM 0 H GLU A 34 7.754 0.066 -7.205 1.00 0.00 H new ATOM 0 HA GLU A 34 5.562 -1.303 -5.770 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.298 1.091 -5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.003 0.448 -4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.180 -1.569 -3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.308 -1.306 -4.912 1.00 0.00 H new ATOM 315 N LEU A 35 4.201 1.094 -5.654 1.00 0.00 N ATOM 316 CA LEU A 35 3.166 2.053 -6.018 1.00 0.00 C ATOM 317 C LEU A 35 3.097 3.178 -4.989 1.00 0.00 C ATOM 318 O LEU A 35 3.215 2.939 -3.787 1.00 0.00 O ATOM 319 CB LEU A 35 1.811 1.351 -6.125 1.00 0.00 C ATOM 320 CG LEU A 35 0.598 2.281 -6.158 1.00 0.00 C ATOM 321 CD1 LEU A 35 0.450 2.916 -7.531 1.00 0.00 C ATOM 322 CD2 LEU A 35 -0.663 1.519 -5.784 1.00 0.00 C ATOM 0 H LEU A 35 4.202 0.832 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 35 3.416 2.484 -6.987 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.806 0.741 -7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.704 0.671 -5.280 1.00 0.00 H new ATOM 0 HG LEU A 35 0.751 3.076 -5.428 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.419 3.575 -7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.345 3.494 -7.763 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.318 2.136 -8.280 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.518 2.194 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.820 0.705 -6.492 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.556 1.110 -4.779 1.00 0.00 H new ATOM 334 N GLY A 36 2.915 4.403 -5.469 1.00 0.00 N ATOM 335 CA GLY A 36 2.846 5.542 -4.578 1.00 0.00 C ATOM 336 C GLY A 36 1.501 6.240 -4.589 1.00 0.00 C ATOM 337 O GLY A 36 0.942 6.519 -5.651 1.00 0.00 O ATOM 0 H GLY A 36 2.814 4.626 -6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.067 5.212 -3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.620 6.258 -4.856 1.00 0.00 H new ATOM 341 N PHE A 37 0.992 6.532 -3.396 1.00 0.00 N ATOM 342 CA PHE A 37 -0.287 7.215 -3.239 1.00 0.00 C ATOM 343 C PHE A 37 -0.089 8.578 -2.590 1.00 0.00 C ATOM 344 O PHE A 37 1.040 9.003 -2.345 1.00 0.00 O ATOM 345 CB PHE A 37 -1.242 6.386 -2.378 1.00 0.00 C ATOM 346 CG PHE A 37 -0.563 5.325 -1.558 1.00 0.00 C ATOM 347 CD1 PHE A 37 0.363 5.669 -0.588 1.00 0.00 C ATOM 348 CD2 PHE A 37 -0.856 3.987 -1.758 1.00 0.00 C ATOM 349 CE1 PHE A 37 0.987 4.697 0.168 1.00 0.00 C ATOM 350 CE2 PHE A 37 -0.236 3.010 -1.004 1.00 0.00 C ATOM 351 CZ PHE A 37 0.687 3.366 -0.041 1.00 0.00 C ATOM 0 H PHE A 37 1.452 6.303 -2.515 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.718 7.344 -4.232 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.785 7.054 -1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.980 5.913 -3.025 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.600 6.709 -0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.577 3.704 -2.511 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.708 4.977 0.921 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.473 1.969 -1.167 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.174 2.603 0.549 1.00 0.00 H new ATOM 361 N ARG A 38 -1.195 9.255 -2.300 1.00 0.00 N ATOM 362 CA ARG A 38 -1.140 10.565 -1.664 1.00 0.00 C ATOM 363 C ARG A 38 -2.057 10.614 -0.446 1.00 0.00 C ATOM 364 O ARG A 38 -2.916 9.750 -0.271 1.00 0.00 O ATOM 365 CB ARG A 38 -1.522 11.663 -2.655 1.00 0.00 C ATOM 366 CG ARG A 38 -0.884 11.496 -4.023 1.00 0.00 C ATOM 367 CD ARG A 38 -0.580 12.841 -4.663 1.00 0.00 C ATOM 368 NE ARG A 38 -0.630 12.778 -6.122 1.00 0.00 N ATOM 369 CZ ARG A 38 -1.042 13.783 -6.889 1.00 0.00 C ATOM 370 NH1 ARG A 38 -1.438 14.924 -6.339 1.00 0.00 N ATOM 371 NH2 ARG A 38 -1.057 13.648 -8.209 1.00 0.00 N ATOM 0 H ARG A 38 -2.138 8.919 -2.495 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.115 10.736 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.606 11.678 -2.768 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.231 12.630 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.037 10.920 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.551 10.926 -4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.296 13.582 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.408 13.177 -4.348 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.332 11.915 -6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.427 15.032 -5.325 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.753 15.693 -6.930 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.752 12.773 -8.636 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.373 14.419 -8.797 1.00 0.00 H new ATOM 385 N SER A 39 -1.860 11.627 0.394 1.00 0.00 N ATOM 386 CA SER A 39 -2.661 11.796 1.604 1.00 0.00 C ATOM 387 C SER A 39 -4.154 11.691 1.303 1.00 0.00 C ATOM 388 O SER A 39 -4.643 12.249 0.319 1.00 0.00 O ATOM 389 CB SER A 39 -2.352 13.146 2.254 1.00 0.00 C ATOM 390 OG SER A 39 -3.266 13.432 3.298 1.00 0.00 O ATOM 0 H SER A 39 -1.150 12.346 0.258 1.00 0.00 H new ATOM 0 HA SER A 39 -2.399 10.994 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.336 13.139 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.397 13.934 1.502 1.00 0.00 H new ATOM 0 HG SER A 39 -3.045 14.299 3.698 1.00 0.00 H new ATOM 396 N GLY A 40 -4.870 10.972 2.163 1.00 0.00 N ATOM 397 CA GLY A 40 -6.301 10.795 1.990 1.00 0.00 C ATOM 398 C GLY A 40 -6.661 10.152 0.664 1.00 0.00 C ATOM 399 O GLY A 40 -7.313 10.775 -0.175 1.00 0.00 O ATOM 0 H GLY A 40 -4.481 10.506 2.982 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.687 10.180 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.793 11.765 2.063 1.00 0.00 H new ATOM 403 N GLU A 41 -6.237 8.905 0.470 1.00 0.00 N ATOM 404 CA GLU A 41 -6.526 8.191 -0.770 1.00 0.00 C ATOM 405 C GLU A 41 -6.851 6.723 -0.514 1.00 0.00 C ATOM 406 O GLU A 41 -6.199 6.062 0.293 1.00 0.00 O ATOM 407 CB GLU A 41 -5.342 8.302 -1.733 1.00 0.00 C ATOM 408 CG GLU A 41 -5.208 9.674 -2.373 1.00 0.00 C ATOM 409 CD GLU A 41 -4.856 9.600 -3.846 1.00 0.00 C ATOM 410 OE1 GLU A 41 -3.819 8.991 -4.179 1.00 0.00 O ATOM 411 OE2 GLU A 41 -5.620 10.154 -4.666 1.00 0.00 O ATOM 0 H GLU A 41 -5.696 8.372 1.151 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.404 8.655 -1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.423 8.070 -1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -5.450 7.553 -2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.145 10.219 -2.254 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.440 10.242 -1.848 1.00 0.00 H new ATOM 418 N VAL A 42 -7.865 6.222 -1.216 1.00 0.00 N ATOM 419 CA VAL A 42 -8.287 4.832 -1.078 1.00 0.00 C ATOM 420 C VAL A 42 -7.657 3.957 -2.158 1.00 0.00 C ATOM 421 O VAL A 42 -7.661 4.311 -3.337 1.00 0.00 O ATOM 422 CB VAL A 42 -9.822 4.696 -1.157 1.00 0.00 C ATOM 423 CG1 VAL A 42 -10.268 3.347 -0.616 1.00 0.00 C ATOM 424 CG2 VAL A 42 -10.500 5.830 -0.403 1.00 0.00 C ATOM 0 H VAL A 42 -8.411 6.761 -1.888 1.00 0.00 H new ATOM 0 HA VAL A 42 -7.950 4.497 -0.097 1.00 0.00 H new ATOM 0 HB VAL A 42 -10.119 4.758 -2.204 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.353 3.270 -0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.812 2.550 -1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.958 3.252 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -11.582 5.716 -0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -10.197 5.803 0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -10.208 6.784 -0.841 1.00 0.00 H new ATOM 434 N VAL A 43 -7.113 2.815 -1.745 1.00 0.00 N ATOM 435 CA VAL A 43 -6.472 1.889 -2.673 1.00 0.00 C ATOM 436 C VAL A 43 -6.982 0.465 -2.470 1.00 0.00 C ATOM 437 O VAL A 43 -7.248 0.049 -1.346 1.00 0.00 O ATOM 438 CB VAL A 43 -4.940 1.903 -2.496 1.00 0.00 C ATOM 439 CG1 VAL A 43 -4.270 0.988 -3.508 1.00 0.00 C ATOM 440 CG2 VAL A 43 -4.403 3.320 -2.611 1.00 0.00 C ATOM 0 H VAL A 43 -7.104 2.509 -0.772 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.723 2.219 -3.681 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.708 1.529 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.190 1.015 -3.363 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.630 -0.032 -3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.509 1.324 -4.517 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.321 3.310 -2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.649 3.724 -3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.854 3.944 -1.839 1.00 0.00 H new ATOM 450 N GLU A 44 -7.106 -0.286 -3.561 1.00 0.00 N ATOM 451 CA GLU A 44 -7.571 -1.667 -3.483 1.00 0.00 C ATOM 452 C GLU A 44 -6.380 -2.619 -3.406 1.00 0.00 C ATOM 453 O GLU A 44 -5.558 -2.670 -4.321 1.00 0.00 O ATOM 454 CB GLU A 44 -8.443 -2.009 -4.693 1.00 0.00 C ATOM 455 CG GLU A 44 -9.051 -3.401 -4.629 1.00 0.00 C ATOM 456 CD GLU A 44 -10.058 -3.649 -5.735 1.00 0.00 C ATOM 457 OE1 GLU A 44 -10.817 -2.714 -6.068 1.00 0.00 O ATOM 458 OE2 GLU A 44 -10.087 -4.778 -6.270 1.00 0.00 O ATOM 0 H GLU A 44 -6.892 0.037 -4.505 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.172 -1.780 -2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.244 -1.275 -4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.843 -1.925 -5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.256 -4.144 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.537 -3.537 -3.663 1.00 0.00 H new ATOM 465 N VAL A 45 -6.287 -3.369 -2.310 1.00 0.00 N ATOM 466 CA VAL A 45 -5.186 -4.308 -2.123 1.00 0.00 C ATOM 467 C VAL A 45 -5.433 -5.595 -2.900 1.00 0.00 C ATOM 468 O VAL A 45 -6.530 -6.153 -2.868 1.00 0.00 O ATOM 469 CB VAL A 45 -4.965 -4.646 -0.635 1.00 0.00 C ATOM 470 CG1 VAL A 45 -3.996 -5.810 -0.480 1.00 0.00 C ATOM 471 CG2 VAL A 45 -4.458 -3.426 0.117 1.00 0.00 C ATOM 0 H VAL A 45 -6.958 -3.344 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.288 -3.820 -2.502 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.923 -4.944 -0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.857 -6.029 0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.400 -6.689 -0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -3.037 -5.547 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.307 -3.682 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.513 -3.098 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.190 -2.622 0.041 1.00 0.00 H new ATOM 481 N LEU A 46 -4.406 -6.051 -3.605 1.00 0.00 N ATOM 482 CA LEU A 46 -4.501 -7.264 -4.403 1.00 0.00 C ATOM 483 C LEU A 46 -4.012 -8.482 -3.627 1.00 0.00 C ATOM 484 O LEU A 46 -4.382 -9.614 -3.938 1.00 0.00 O ATOM 485 CB LEU A 46 -3.694 -7.102 -5.691 1.00 0.00 C ATOM 486 CG LEU A 46 -4.511 -6.704 -6.919 1.00 0.00 C ATOM 487 CD1 LEU A 46 -5.187 -5.359 -6.701 1.00 0.00 C ATOM 488 CD2 LEU A 46 -3.629 -6.666 -8.159 1.00 0.00 C ATOM 0 H LEU A 46 -3.494 -5.596 -3.640 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.550 -7.426 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.923 -6.349 -5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -3.183 -8.041 -5.902 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.286 -7.455 -7.072 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.764 -5.094 -7.587 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.853 -5.422 -5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -4.430 -4.596 -6.519 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.229 -6.381 -9.023 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.830 -5.938 -8.015 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.196 -7.652 -8.328 1.00 0.00 H new ATOM 500 N ASP A 47 -3.180 -8.247 -2.617 1.00 0.00 N ATOM 501 CA ASP A 47 -2.649 -9.333 -1.802 1.00 0.00 C ATOM 502 C ASP A 47 -2.070 -8.810 -0.490 1.00 0.00 C ATOM 503 O ASP A 47 -0.896 -8.444 -0.419 1.00 0.00 O ATOM 504 CB ASP A 47 -1.575 -10.103 -2.577 1.00 0.00 C ATOM 505 CG ASP A 47 -1.867 -11.589 -2.648 1.00 0.00 C ATOM 506 OD1 ASP A 47 -2.384 -12.141 -1.653 1.00 0.00 O ATOM 507 OD2 ASP A 47 -1.580 -12.202 -3.698 1.00 0.00 O ATOM 0 H ASP A 47 -2.860 -7.318 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.473 -10.006 -1.566 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.502 -9.701 -3.588 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.606 -9.948 -2.102 1.00 0.00 H new ATOM 512 N SER A 48 -2.900 -8.791 0.549 1.00 0.00 N ATOM 513 CA SER A 48 -2.475 -8.330 1.866 1.00 0.00 C ATOM 514 C SER A 48 -1.642 -9.383 2.557 1.00 0.00 C ATOM 515 O SER A 48 -1.198 -9.184 3.688 1.00 0.00 O ATOM 516 CB SER A 48 -3.685 -7.969 2.729 1.00 0.00 C ATOM 517 OG SER A 48 -4.896 -8.332 2.088 1.00 0.00 O ATOM 0 H SER A 48 -3.874 -9.091 0.503 1.00 0.00 H new ATOM 0 HA SER A 48 -1.865 -7.437 1.729 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.613 -8.476 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.684 -6.898 2.932 1.00 0.00 H new ATOM 0 HG SER A 48 -5.654 -8.092 2.661 1.00 0.00 H new ATOM 523 N SER A 49 -1.399 -10.498 1.877 1.00 0.00 N ATOM 524 CA SER A 49 -0.581 -11.525 2.475 1.00 0.00 C ATOM 525 C SER A 49 0.868 -11.076 2.424 1.00 0.00 C ATOM 526 O SER A 49 1.451 -10.939 1.350 1.00 0.00 O ATOM 527 CB SER A 49 -0.752 -12.852 1.733 1.00 0.00 C ATOM 528 OG SER A 49 -2.107 -13.068 1.377 1.00 0.00 O ATOM 0 H SER A 49 -1.748 -10.703 0.941 1.00 0.00 H new ATOM 0 HA SER A 49 -0.887 -11.681 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.133 -12.853 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.403 -13.671 2.362 1.00 0.00 H new ATOM 0 HG SER A 49 -2.252 -12.780 0.451 1.00 0.00 H new ATOM 534 N ASN A 50 1.413 -10.844 3.610 1.00 0.00 N ATOM 535 CA ASN A 50 2.785 -10.385 3.804 1.00 0.00 C ATOM 536 C ASN A 50 2.890 -9.742 5.184 1.00 0.00 C ATOM 537 O ASN A 50 1.875 -9.350 5.760 1.00 0.00 O ATOM 538 CB ASN A 50 3.169 -9.367 2.735 1.00 0.00 C ATOM 539 CG ASN A 50 4.049 -9.950 1.649 1.00 0.00 C ATOM 540 OD1 ASN A 50 3.702 -9.655 0.401 1.00 0.00 O flip ATOM 541 ND2 ASN A 50 5.023 -10.648 1.924 1.00 0.00 N flip ATOM 0 H ASN A 50 0.904 -10.972 4.485 1.00 0.00 H new ATOM 0 HA ASN A 50 3.464 -11.234 3.727 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.263 -8.964 2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.688 -8.532 3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.249 -10.847 2.899 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.605 -11.028 1.178 1.00 0.00 H new ATOM 548 N PRO A 51 4.098 -9.640 5.756 1.00 0.00 N ATOM 549 CA PRO A 51 4.278 -9.066 7.080 1.00 0.00 C ATOM 550 C PRO A 51 4.544 -7.561 7.078 1.00 0.00 C ATOM 551 O PRO A 51 4.841 -6.987 8.126 1.00 0.00 O ATOM 552 CB PRO A 51 5.497 -9.825 7.592 1.00 0.00 C ATOM 553 CG PRO A 51 6.321 -10.090 6.371 1.00 0.00 C ATOM 554 CD PRO A 51 5.376 -10.101 5.188 1.00 0.00 C ATOM 0 HA PRO A 51 3.379 -9.163 7.689 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.051 -9.237 8.323 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.207 -10.754 8.083 1.00 0.00 H new ATOM 0 HG2 PRO A 51 7.084 -9.321 6.247 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.841 -11.044 6.457 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.722 -9.440 4.393 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.286 -11.098 4.757 1.00 0.00 H new ATOM 562 N SER A 52 4.436 -6.919 5.916 1.00 0.00 N ATOM 563 CA SER A 52 4.673 -5.477 5.839 1.00 0.00 C ATOM 564 C SER A 52 4.309 -4.903 4.473 1.00 0.00 C ATOM 565 O SER A 52 3.489 -3.993 4.376 1.00 0.00 O ATOM 566 CB SER A 52 6.136 -5.164 6.152 1.00 0.00 C ATOM 567 OG SER A 52 6.252 -4.418 7.351 1.00 0.00 O ATOM 0 H SER A 52 4.191 -7.363 5.031 1.00 0.00 H new ATOM 0 HA SER A 52 4.026 -5.007 6.580 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.699 -6.093 6.242 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.576 -4.604 5.327 1.00 0.00 H new ATOM 0 HG SER A 52 5.852 -4.922 8.090 1.00 0.00 H new ATOM 573 N TRP A 53 4.936 -5.419 3.424 1.00 0.00 N ATOM 574 CA TRP A 53 4.682 -4.926 2.073 1.00 0.00 C ATOM 575 C TRP A 53 3.665 -5.794 1.340 1.00 0.00 C ATOM 576 O TRP A 53 3.934 -6.956 1.035 1.00 0.00 O ATOM 577 CB TRP A 53 5.986 -4.883 1.277 1.00 0.00 C ATOM 578 CG TRP A 53 6.799 -3.649 1.515 1.00 0.00 C ATOM 579 CD1 TRP A 53 7.701 -3.442 2.520 1.00 0.00 C ATOM 580 CD2 TRP A 53 6.788 -2.450 0.732 1.00 0.00 C ATOM 581 NE1 TRP A 53 8.250 -2.188 2.409 1.00 0.00 N ATOM 582 CE2 TRP A 53 7.705 -1.559 1.319 1.00 0.00 C ATOM 583 CE3 TRP A 53 6.092 -2.045 -0.408 1.00 0.00 C ATOM 584 CZ2 TRP A 53 7.943 -0.287 0.803 1.00 0.00 C ATOM 585 CZ3 TRP A 53 6.329 -0.783 -0.919 1.00 0.00 C ATOM 586 CH2 TRP A 53 7.247 0.083 -0.313 1.00 0.00 C ATOM 0 H TRP A 53 5.620 -6.174 3.479 1.00 0.00 H new ATOM 0 HA TRP A 53 4.270 -3.921 2.160 1.00 0.00 H new ATOM 0 HB2 TRP A 53 6.586 -5.757 1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.755 -4.955 0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 53 7.946 -4.159 3.289 1.00 0.00 H new ATOM 0 HE1 TRP A 53 8.949 -1.789 3.035 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.381 -2.706 -0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 8.652 0.382 1.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.797 -0.459 -1.801 1.00 0.00 H new ATOM 0 HH2 TRP A 53 7.408 1.063 -0.736 1.00 0.00 H new ATOM 597 N TRP A 54 2.503 -5.218 1.042 1.00 0.00 N ATOM 598 CA TRP A 54 1.458 -5.938 0.322 1.00 0.00 C ATOM 599 C TRP A 54 1.357 -5.438 -1.116 1.00 0.00 C ATOM 600 O TRP A 54 1.615 -4.266 -1.395 1.00 0.00 O ATOM 601 CB TRP A 54 0.096 -5.785 1.006 1.00 0.00 C ATOM 602 CG TRP A 54 0.092 -6.075 2.476 1.00 0.00 C ATOM 603 CD1 TRP A 54 0.933 -6.907 3.151 1.00 0.00 C ATOM 604 CD2 TRP A 54 -0.816 -5.547 3.451 1.00 0.00 C ATOM 605 NE1 TRP A 54 0.600 -6.942 4.481 1.00 0.00 N ATOM 606 CE2 TRP A 54 -0.467 -6.109 4.694 1.00 0.00 C ATOM 607 CE3 TRP A 54 -1.890 -4.654 3.394 1.00 0.00 C ATOM 608 CZ2 TRP A 54 -1.153 -5.806 5.867 1.00 0.00 C ATOM 609 CZ3 TRP A 54 -2.569 -4.354 4.561 1.00 0.00 C ATOM 610 CH2 TRP A 54 -2.199 -4.929 5.782 1.00 0.00 C ATOM 0 H TRP A 54 2.262 -4.258 1.287 1.00 0.00 H new ATOM 0 HA TRP A 54 1.732 -6.993 0.325 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.260 -4.767 0.850 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.616 -6.450 0.517 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.746 -7.460 2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.070 -7.498 5.195 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.184 -4.207 2.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -0.869 -6.248 6.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -3.399 -3.664 4.529 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -2.751 -4.675 6.675 1.00 0.00 H new ATOM 621 N THR A 55 0.978 -6.330 -2.026 1.00 0.00 N ATOM 622 CA THR A 55 0.840 -5.975 -3.435 1.00 0.00 C ATOM 623 C THR A 55 -0.582 -5.518 -3.757 1.00 0.00 C ATOM 624 O THR A 55 -1.541 -6.265 -3.572 1.00 0.00 O ATOM 625 CB THR A 55 1.198 -7.162 -4.349 1.00 0.00 C ATOM 626 OG1 THR A 55 2.128 -8.027 -3.688 1.00 0.00 O ATOM 627 CG2 THR A 55 1.796 -6.675 -5.661 1.00 0.00 C ATOM 0 H THR A 55 0.761 -7.304 -1.813 1.00 0.00 H new ATOM 0 HA THR A 55 1.533 -5.154 -3.620 1.00 0.00 H new ATOM 0 HB THR A 55 0.282 -7.712 -4.567 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.349 -8.780 -4.275 1.00 0.00 H new ATOM 0 HG21 THR A 55 2.041 -7.531 -6.289 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.075 -6.041 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.702 -6.103 -5.458 1.00 0.00 H new ATOM 635 N GLY A 56 -0.706 -4.286 -4.245 1.00 0.00 N ATOM 636 CA GLY A 56 -2.012 -3.746 -4.594 1.00 0.00 C ATOM 637 C GLY A 56 -1.923 -2.726 -5.718 1.00 0.00 C ATOM 638 O GLY A 56 -0.890 -2.620 -6.377 1.00 0.00 O ATOM 0 H GLY A 56 0.075 -3.650 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.673 -4.559 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.458 -3.280 -3.716 1.00 0.00 H new ATOM 642 N ARG A 57 -3.003 -1.978 -5.944 1.00 0.00 N ATOM 643 CA ARG A 57 -3.015 -0.971 -7.006 1.00 0.00 C ATOM 644 C ARG A 57 -3.950 0.191 -6.681 1.00 0.00 C ATOM 645 O ARG A 57 -5.068 -0.007 -6.201 1.00 0.00 O ATOM 646 CB ARG A 57 -3.429 -1.604 -8.338 1.00 0.00 C ATOM 647 CG ARG A 57 -4.727 -2.390 -8.259 1.00 0.00 C ATOM 648 CD ARG A 57 -5.404 -2.487 -9.617 1.00 0.00 C ATOM 649 NE ARG A 57 -6.040 -3.787 -9.818 1.00 0.00 N ATOM 650 CZ ARG A 57 -6.989 -4.012 -10.722 1.00 0.00 C ATOM 651 NH1 ARG A 57 -7.412 -3.027 -11.507 1.00 0.00 N ATOM 652 NH2 ARG A 57 -7.518 -5.222 -10.843 1.00 0.00 N ATOM 0 H ARG A 57 -3.871 -2.048 -5.413 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.002 -0.577 -7.086 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -3.534 -0.819 -9.087 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -2.633 -2.266 -8.679 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.524 -3.392 -7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.401 -1.911 -7.549 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.152 -1.699 -9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -4.667 -2.318 -10.403 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.739 -4.566 -9.232 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.009 -2.094 -11.417 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.140 -3.203 -12.199 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -7.197 -5.981 -10.242 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.246 -5.393 -11.537 1.00 0.00 H new ATOM 666 N LEU A 58 -3.483 1.406 -6.968 1.00 0.00 N ATOM 667 CA LEU A 58 -4.265 2.614 -6.731 1.00 0.00 C ATOM 668 C LEU A 58 -4.907 3.075 -8.035 1.00 0.00 C ATOM 669 O LEU A 58 -4.208 3.452 -8.976 1.00 0.00 O ATOM 670 CB LEU A 58 -3.372 3.724 -6.160 1.00 0.00 C ATOM 671 CG LEU A 58 -4.009 5.117 -6.094 1.00 0.00 C ATOM 672 CD1 LEU A 58 -3.581 5.841 -4.828 1.00 0.00 C ATOM 673 CD2 LEU A 58 -3.638 5.935 -7.322 1.00 0.00 C ATOM 0 H LEU A 58 -2.560 1.578 -7.368 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.048 2.392 -6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.064 3.437 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -2.468 3.786 -6.765 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.092 4.996 -6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.043 6.828 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.896 5.267 -3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.496 5.948 -4.819 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.100 6.920 -7.256 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.555 6.045 -7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.993 5.427 -8.219 1.00 0.00 H new ATOM 685 N HIS A 59 -6.234 3.027 -8.088 1.00 0.00 N ATOM 686 CA HIS A 59 -6.971 3.424 -9.283 1.00 0.00 C ATOM 687 C HIS A 59 -6.659 2.481 -10.442 1.00 0.00 C ATOM 688 O HIS A 59 -7.379 1.508 -10.671 1.00 0.00 O ATOM 689 CB HIS A 59 -6.642 4.869 -9.667 1.00 0.00 C ATOM 690 CG HIS A 59 -7.441 5.884 -8.911 1.00 0.00 C ATOM 691 ND1 HIS A 59 -8.663 6.356 -9.343 1.00 0.00 N ATOM 692 CD2 HIS A 59 -7.187 6.518 -7.741 1.00 0.00 C ATOM 693 CE1 HIS A 59 -9.126 7.236 -8.472 1.00 0.00 C ATOM 694 NE2 HIS A 59 -8.250 7.351 -7.493 1.00 0.00 N ATOM 0 H HIS A 59 -6.823 2.716 -7.315 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.037 3.362 -9.063 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.581 5.050 -9.493 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.817 5.002 -10.735 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.313 6.392 -7.120 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -10.062 7.770 -8.549 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -8.347 7.961 -6.681 1.00 0.00 H new ATOM 703 N ASN A 60 -5.582 2.767 -11.171 1.00 0.00 N ATOM 704 CA ASN A 60 -5.187 1.933 -12.304 1.00 0.00 C ATOM 705 C ASN A 60 -3.692 1.613 -12.277 1.00 0.00 C ATOM 706 O ASN A 60 -3.196 0.873 -13.126 1.00 0.00 O ATOM 707 CB ASN A 60 -5.546 2.623 -13.621 1.00 0.00 C ATOM 708 CG ASN A 60 -6.949 2.289 -14.091 1.00 0.00 C ATOM 709 OD1 ASN A 60 -7.853 2.077 -13.283 1.00 0.00 O ATOM 710 ND2 ASN A 60 -7.137 2.242 -15.404 1.00 0.00 N ATOM 0 H ASN A 60 -4.971 3.565 -10.999 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.734 0.993 -12.225 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.455 3.702 -13.498 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.830 2.328 -14.388 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.060 2.023 -15.780 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.359 2.425 -16.037 1.00 0.00 H new ATOM 717 N LYS A 61 -2.979 2.164 -11.299 1.00 0.00 N ATOM 718 CA LYS A 61 -1.546 1.922 -11.171 1.00 0.00 C ATOM 719 C LYS A 61 -1.290 0.794 -10.179 1.00 0.00 C ATOM 720 O LYS A 61 -1.821 0.805 -9.072 1.00 0.00 O ATOM 721 CB LYS A 61 -0.829 3.196 -10.716 1.00 0.00 C ATOM 722 CG LYS A 61 -1.040 4.379 -11.646 1.00 0.00 C ATOM 723 CD LYS A 61 -0.205 5.577 -11.222 1.00 0.00 C ATOM 724 CE LYS A 61 1.234 5.451 -11.696 1.00 0.00 C ATOM 725 NZ LYS A 61 2.205 5.858 -10.642 1.00 0.00 N ATOM 0 H LYS A 61 -3.369 2.780 -10.585 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.154 1.630 -12.145 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.178 3.462 -9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.239 2.993 -10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.778 4.094 -12.665 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.095 4.654 -11.653 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -0.644 6.489 -11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.224 5.669 -10.136 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.430 4.420 -11.991 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.380 6.069 -12.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.174 5.757 -11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.035 6.850 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.084 5.252 -9.806 1.00 0.00 H new ATOM 739 N LEU A 62 -0.483 -0.180 -10.584 1.00 0.00 N ATOM 740 CA LEU A 62 -0.174 -1.320 -9.725 1.00 0.00 C ATOM 741 C LEU A 62 1.213 -1.185 -9.112 1.00 0.00 C ATOM 742 O LEU A 62 2.068 -0.472 -9.636 1.00 0.00 O ATOM 743 CB LEU A 62 -0.263 -2.626 -10.516 1.00 0.00 C ATOM 744 CG LEU A 62 -1.132 -2.569 -11.774 1.00 0.00 C ATOM 745 CD1 LEU A 62 -0.500 -3.377 -12.897 1.00 0.00 C ATOM 746 CD2 LEU A 62 -2.533 -3.078 -11.475 1.00 0.00 C ATOM 0 H LEU A 62 -0.032 -0.205 -11.498 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.909 -1.338 -8.920 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.744 -2.927 -10.803 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.653 -3.404 -9.859 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.203 -1.530 -12.097 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.132 -3.325 -13.783 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.484 -2.970 -13.129 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.398 -4.416 -12.585 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.138 -3.031 -12.380 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.479 -4.110 -11.128 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.988 -2.459 -10.702 1.00 0.00 H new ATOM 758 N GLY A 63 1.427 -1.878 -7.998 1.00 0.00 N ATOM 759 CA GLY A 63 2.711 -1.823 -7.328 1.00 0.00 C ATOM 760 C GLY A 63 2.619 -2.159 -5.851 1.00 0.00 C ATOM 761 O GLY A 63 1.532 -2.156 -5.272 1.00 0.00 O ATOM 0 H GLY A 63 0.734 -2.476 -7.548 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.398 -2.517 -7.812 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.133 -0.825 -7.443 1.00 0.00 H new ATOM 765 N LEU A 64 3.767 -2.443 -5.244 1.00 0.00 N ATOM 766 CA LEU A 64 3.824 -2.777 -3.824 1.00 0.00 C ATOM 767 C LEU A 64 3.740 -1.513 -2.974 1.00 0.00 C ATOM 768 O LEU A 64 4.285 -0.475 -3.340 1.00 0.00 O ATOM 769 CB LEU A 64 5.118 -3.534 -3.508 1.00 0.00 C ATOM 770 CG LEU A 64 5.793 -4.204 -4.706 1.00 0.00 C ATOM 771 CD1 LEU A 64 7.280 -4.385 -4.448 1.00 0.00 C ATOM 772 CD2 LEU A 64 5.134 -5.542 -5.008 1.00 0.00 C ATOM 0 H LEU A 64 4.672 -2.449 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 64 2.973 -3.416 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.825 -2.839 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.900 -4.297 -2.761 1.00 0.00 H new ATOM 0 HG LEU A 64 5.673 -3.558 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 64 7.743 -4.863 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 64 7.741 -3.412 -4.281 1.00 0.00 H new ATOM 0 HD13 LEU A 64 7.423 -5.010 -3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.626 -6.005 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 64 5.223 -6.195 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.080 -5.385 -5.237 1.00 0.00 H new ATOM 784 N PHE A 65 3.053 -1.600 -1.840 1.00 0.00 N ATOM 785 CA PHE A 65 2.907 -0.448 -0.956 1.00 0.00 C ATOM 786 C PHE A 65 3.190 -0.828 0.499 1.00 0.00 C ATOM 787 O PHE A 65 3.141 -2.004 0.862 1.00 0.00 O ATOM 788 CB PHE A 65 1.500 0.152 -1.088 1.00 0.00 C ATOM 789 CG PHE A 65 0.494 -0.446 -0.149 1.00 0.00 C ATOM 790 CD1 PHE A 65 0.378 0.032 1.144 1.00 0.00 C ATOM 791 CD2 PHE A 65 -0.323 -1.487 -0.553 1.00 0.00 C ATOM 792 CE1 PHE A 65 -0.528 -0.515 2.021 1.00 0.00 C ATOM 793 CE2 PHE A 65 -1.240 -2.041 0.318 1.00 0.00 C ATOM 794 CZ PHE A 65 -1.343 -1.556 1.611 1.00 0.00 C ATOM 0 H PHE A 65 2.592 -2.449 -1.513 1.00 0.00 H new ATOM 0 HA PHE A 65 3.639 0.302 -1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 65 1.555 1.226 -0.910 1.00 0.00 H new ATOM 0 HB3 PHE A 65 1.152 0.016 -2.112 1.00 0.00 H new ATOM 0 HD1 PHE A 65 1.008 0.847 1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -0.243 -1.870 -1.560 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.604 -0.133 3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -1.876 -2.851 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 65 -2.056 -1.988 2.297 1.00 0.00 H new ATOM 804 N PRO A 66 3.490 0.170 1.353 1.00 0.00 N ATOM 805 CA PRO A 66 3.781 -0.059 2.774 1.00 0.00 C ATOM 806 C PRO A 66 2.520 -0.147 3.632 1.00 0.00 C ATOM 807 O PRO A 66 1.778 0.829 3.758 1.00 0.00 O ATOM 808 CB PRO A 66 4.564 1.193 3.141 1.00 0.00 C ATOM 809 CG PRO A 66 3.914 2.255 2.328 1.00 0.00 C ATOM 810 CD PRO A 66 3.578 1.609 1.011 1.00 0.00 C ATOM 0 HA PRO A 66 4.302 -1.002 2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.501 1.408 4.208 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.622 1.091 2.898 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.017 2.631 2.820 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.582 3.105 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 66 2.638 1.985 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 66 4.347 1.799 0.262 1.00 0.00 H new ATOM 818 N ALA A 67 2.283 -1.309 4.229 1.00 0.00 N ATOM 819 CA ALA A 67 1.113 -1.493 5.081 1.00 0.00 C ATOM 820 C ALA A 67 1.277 -0.741 6.396 1.00 0.00 C ATOM 821 O ALA A 67 0.324 -0.599 7.164 1.00 0.00 O ATOM 822 CB ALA A 67 0.866 -2.970 5.343 1.00 0.00 C ATOM 0 H ALA A 67 2.879 -2.132 4.141 1.00 0.00 H new ATOM 0 HA ALA A 67 0.248 -1.085 4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.011 -3.085 5.980 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.697 -3.484 4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.735 -3.402 5.840 1.00 0.00 H new ATOM 828 N ASN A 68 2.490 -0.257 6.646 1.00 0.00 N ATOM 829 CA ASN A 68 2.780 0.486 7.866 1.00 0.00 C ATOM 830 C ASN A 68 2.452 1.965 7.686 1.00 0.00 C ATOM 831 O ASN A 68 2.058 2.643 8.635 1.00 0.00 O ATOM 832 CB ASN A 68 4.250 0.306 8.264 1.00 0.00 C ATOM 833 CG ASN A 68 5.000 1.621 8.383 1.00 0.00 C ATOM 834 OD1 ASN A 68 5.286 2.085 9.487 1.00 0.00 O ATOM 835 ND2 ASN A 68 5.326 2.227 7.246 1.00 0.00 N ATOM 0 H ASN A 68 3.287 -0.366 6.019 1.00 0.00 H new ATOM 0 HA ASN A 68 2.153 0.092 8.666 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.300 -0.222 9.216 1.00 0.00 H new ATOM 0 HB3 ASN A 68 4.746 -0.323 7.525 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.833 3.112 7.267 1.00 0.00 H new ATOM 0 HD22 ASN A 68 5.069 1.807 6.353 1.00 0.00 H new ATOM 842 N TYR A 69 2.616 2.459 6.461 1.00 0.00 N ATOM 843 CA TYR A 69 2.336 3.857 6.160 1.00 0.00 C ATOM 844 C TYR A 69 0.835 4.106 6.093 1.00 0.00 C ATOM 845 O TYR A 69 0.336 5.089 6.641 1.00 0.00 O ATOM 846 CB TYR A 69 2.994 4.264 4.841 1.00 0.00 C ATOM 847 CG TYR A 69 3.810 5.534 4.936 1.00 0.00 C ATOM 848 CD1 TYR A 69 5.130 5.504 5.365 1.00 0.00 C ATOM 849 CD2 TYR A 69 3.259 6.762 4.593 1.00 0.00 C ATOM 850 CE1 TYR A 69 5.878 6.663 5.452 1.00 0.00 C ATOM 851 CE2 TYR A 69 4.001 7.926 4.677 1.00 0.00 C ATOM 852 CZ TYR A 69 5.310 7.871 5.107 1.00 0.00 C ATOM 853 OH TYR A 69 6.052 9.026 5.192 1.00 0.00 O ATOM 0 H TYR A 69 2.941 1.912 5.664 1.00 0.00 H new ATOM 0 HA TYR A 69 2.753 4.465 6.963 1.00 0.00 H new ATOM 0 HB2 TYR A 69 3.638 3.453 4.501 1.00 0.00 H new ATOM 0 HB3 TYR A 69 2.220 4.395 4.084 1.00 0.00 H new ATOM 0 HD1 TYR A 69 5.580 4.560 5.635 1.00 0.00 H new ATOM 0 HD2 TYR A 69 2.234 6.809 4.255 1.00 0.00 H new ATOM 0 HE1 TYR A 69 6.903 6.623 5.789 1.00 0.00 H new ATOM 0 HE2 TYR A 69 3.558 8.873 4.407 1.00 0.00 H new ATOM 0 HH TYR A 69 5.504 9.788 4.912 1.00 0.00 H new ATOM 863 N VAL A 70 0.119 3.213 5.416 1.00 0.00 N ATOM 864 CA VAL A 70 -1.328 3.349 5.282 1.00 0.00 C ATOM 865 C VAL A 70 -2.052 2.105 5.802 1.00 0.00 C ATOM 866 O VAL A 70 -1.490 1.010 5.822 1.00 0.00 O ATOM 867 CB VAL A 70 -1.725 3.611 3.813 1.00 0.00 C ATOM 868 CG1 VAL A 70 -0.635 4.393 3.099 1.00 0.00 C ATOM 869 CG2 VAL A 70 -2.012 2.308 3.080 1.00 0.00 C ATOM 0 H VAL A 70 0.513 2.393 4.955 1.00 0.00 H new ATOM 0 HA VAL A 70 -1.631 4.204 5.886 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.639 4.205 3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.931 4.569 2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -0.485 5.349 3.601 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.294 3.823 3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.289 2.524 2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.121 1.680 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.832 1.786 3.574 1.00 0.00 H new ATOM 879 N ALA A 71 -3.302 2.286 6.229 1.00 0.00 N ATOM 880 CA ALA A 71 -4.102 1.181 6.757 1.00 0.00 C ATOM 881 C ALA A 71 -5.377 0.977 5.939 1.00 0.00 C ATOM 882 O ALA A 71 -5.896 1.921 5.343 1.00 0.00 O ATOM 883 CB ALA A 71 -4.444 1.432 8.219 1.00 0.00 C ATOM 0 H ALA A 71 -3.782 3.186 6.220 1.00 0.00 H new ATOM 0 HA ALA A 71 -3.509 0.269 6.683 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -5.040 0.603 8.601 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -3.525 1.516 8.799 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -5.013 2.358 8.306 1.00 0.00 H new ATOM 889 N PRO A 72 -5.895 -0.269 5.884 1.00 0.00 N ATOM 890 CA PRO A 72 -7.105 -0.597 5.118 1.00 0.00 C ATOM 891 C PRO A 72 -8.328 0.213 5.514 1.00 0.00 C ATOM 892 O PRO A 72 -8.269 1.084 6.382 1.00 0.00 O ATOM 893 CB PRO A 72 -7.335 -2.078 5.409 1.00 0.00 C ATOM 894 CG PRO A 72 -5.996 -2.592 5.790 1.00 0.00 C ATOM 895 CD PRO A 72 -5.336 -1.467 6.541 1.00 0.00 C ATOM 0 HA PRO A 72 -6.962 -0.365 4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -8.058 -2.217 6.213 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.726 -2.599 4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.079 -3.484 6.411 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -5.417 -2.870 4.910 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -5.575 -1.495 7.604 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -4.250 -1.506 6.457 1.00 0.00 H new ATOM 903 N MET A 73 -9.433 -0.084 4.844 1.00 0.00 N ATOM 904 CA MET A 73 -10.691 0.602 5.078 1.00 0.00 C ATOM 905 C MET A 73 -11.868 -0.285 4.683 1.00 0.00 C ATOM 906 O MET A 73 -11.979 -0.704 3.531 1.00 0.00 O ATOM 907 CB MET A 73 -10.719 1.890 4.262 1.00 0.00 C ATOM 908 CG MET A 73 -11.634 2.960 4.833 1.00 0.00 C ATOM 909 SD MET A 73 -12.753 3.645 3.598 1.00 0.00 S ATOM 910 CE MET A 73 -13.740 2.204 3.203 1.00 0.00 C ATOM 0 H MET A 73 -9.480 -0.806 4.125 1.00 0.00 H new ATOM 0 HA MET A 73 -10.776 0.835 6.139 1.00 0.00 H new ATOM 0 HB2 MET A 73 -9.707 2.289 4.196 1.00 0.00 H new ATOM 0 HB3 MET A 73 -11.037 1.658 3.246 1.00 0.00 H new ATOM 0 HG2 MET A 73 -12.217 2.536 5.651 1.00 0.00 H new ATOM 0 HG3 MET A 73 -11.029 3.763 5.255 1.00 0.00 H new ATOM 0 HE1 MET A 73 -14.699 2.521 2.792 1.00 0.00 H new ATOM 0 HE2 MET A 73 -13.215 1.593 2.468 1.00 0.00 H new ATOM 0 HE3 MET A 73 -13.908 1.619 4.107 1.00 0.00 H new ATOM 975 N PRO B 77 5.309 6.754 9.670 1.00 0.00 N ATOM 976 CA PRO B 77 5.435 5.294 9.650 1.00 0.00 C ATOM 977 C PRO B 77 6.729 4.831 8.989 1.00 0.00 C ATOM 978 O PRO B 77 7.077 5.282 7.897 1.00 0.00 O ATOM 979 CB PRO B 77 4.225 4.839 8.833 1.00 0.00 C ATOM 980 CG PRO B 77 3.237 5.944 8.968 1.00 0.00 C ATOM 981 CD PRO B 77 4.044 7.206 9.060 1.00 0.00 C ATOM 0 HA PRO B 77 5.465 4.877 10.657 1.00 0.00 H new ATOM 0 HB2 PRO B 77 4.492 4.673 7.789 1.00 0.00 H new ATOM 0 HB3 PRO B 77 3.822 3.900 9.212 1.00 0.00 H new ATOM 0 HG2 PRO B 77 2.563 5.973 8.112 1.00 0.00 H new ATOM 0 HG3 PRO B 77 2.619 5.810 9.856 1.00 0.00 H new ATOM 0 HD2 PRO B 77 4.207 7.652 8.079 1.00 0.00 H new ATOM 0 HD3 PRO B 77 3.547 7.958 9.673 1.00 0.00 H new ATOM 989 N SER B 78 7.437 3.932 9.660 1.00 0.00 N ATOM 990 CA SER B 78 8.697 3.409 9.146 1.00 0.00 C ATOM 991 C SER B 78 8.520 2.017 8.567 1.00 0.00 C ATOM 992 O SER B 78 8.165 1.073 9.274 1.00 0.00 O ATOM 993 CB SER B 78 9.752 3.388 10.249 1.00 0.00 C ATOM 994 OG SER B 78 10.966 3.969 9.809 1.00 0.00 O ATOM 0 H SER B 78 7.160 3.549 10.564 1.00 0.00 H new ATOM 0 HA SER B 78 9.031 4.069 8.346 1.00 0.00 H new ATOM 0 HB2 SER B 78 9.382 3.929 11.120 1.00 0.00 H new ATOM 0 HB3 SER B 78 9.931 2.360 10.565 1.00 0.00 H new ATOM 0 HG SER B 78 11.623 3.944 10.536 1.00 0.00 H new ATOM 1000 N ILE B 79 8.768 1.903 7.269 1.00 0.00 N ATOM 1001 CA ILE B 79 8.637 0.636 6.574 1.00 0.00 C ATOM 1002 C ILE B 79 9.982 0.156 6.034 1.00 0.00 C ATOM 1003 O ILE B 79 10.793 0.950 5.553 1.00 0.00 O ATOM 1004 CB ILE B 79 7.605 0.746 5.429 1.00 0.00 C ATOM 1005 CG1 ILE B 79 6.421 -0.185 5.705 1.00 0.00 C ATOM 1006 CG2 ILE B 79 8.235 0.455 4.070 1.00 0.00 C ATOM 1007 CD1 ILE B 79 6.649 -1.626 5.293 1.00 0.00 C ATOM 0 H ILE B 79 9.062 2.679 6.676 1.00 0.00 H new ATOM 0 HA ILE B 79 8.282 -0.101 7.294 1.00 0.00 H new ATOM 0 HB ILE B 79 7.242 1.773 5.393 1.00 0.00 H new ATOM 0 HG12 ILE B 79 6.192 -0.156 6.770 1.00 0.00 H new ATOM 0 HG13 ILE B 79 5.545 0.196 5.180 1.00 0.00 H new ATOM 0 HG21 ILE B 79 7.477 0.543 3.291 1.00 0.00 H new ATOM 0 HG22 ILE B 79 9.035 1.170 3.879 1.00 0.00 H new ATOM 0 HG23 ILE B 79 8.643 -0.556 4.067 1.00 0.00 H new ATOM 0 HD11 ILE B 79 5.762 -2.215 5.524 1.00 0.00 H new ATOM 0 HD12 ILE B 79 6.846 -1.671 4.222 1.00 0.00 H new ATOM 0 HD13 ILE B 79 7.504 -2.029 5.837 1.00 0.00 H new ATOM 1019 N ASP B 80 10.203 -1.149 6.114 1.00 0.00 N ATOM 1020 CA ASP B 80 11.440 -1.753 5.630 1.00 0.00 C ATOM 1021 C ASP B 80 11.205 -2.463 4.299 1.00 0.00 C ATOM 1022 O ASP B 80 10.332 -3.323 4.189 1.00 0.00 O ATOM 1023 CB ASP B 80 11.988 -2.742 6.660 1.00 0.00 C ATOM 1024 CG ASP B 80 13.236 -2.229 7.353 1.00 0.00 C ATOM 1025 OD1 ASP B 80 13.885 -1.310 6.806 1.00 0.00 O ATOM 1026 OD2 ASP B 80 13.565 -2.743 8.442 1.00 0.00 O ATOM 0 H ASP B 80 9.539 -1.814 6.511 1.00 0.00 H new ATOM 0 HA ASP B 80 12.172 -0.959 5.478 1.00 0.00 H new ATOM 0 HB2 ASP B 80 11.220 -2.947 7.406 1.00 0.00 H new ATOM 0 HB3 ASP B 80 12.213 -3.688 6.167 1.00 0.00 H new ATOM 1031 N ARG B 81 11.987 -2.094 3.290 1.00 0.00 N ATOM 1032 CA ARG B 81 11.861 -2.690 1.962 1.00 0.00 C ATOM 1033 C ARG B 81 12.495 -4.077 1.914 1.00 0.00 C ATOM 1034 O ARG B 81 12.404 -4.776 0.905 1.00 0.00 O ATOM 1035 CB ARG B 81 12.507 -1.783 0.914 1.00 0.00 C ATOM 1036 CG ARG B 81 12.111 -0.322 1.049 1.00 0.00 C ATOM 1037 CD ARG B 81 11.860 0.316 -0.309 1.00 0.00 C ATOM 1038 NE ARG B 81 13.071 0.367 -1.124 1.00 0.00 N ATOM 1039 CZ ARG B 81 14.114 1.147 -0.852 1.00 0.00 C ATOM 1040 NH1 ARG B 81 14.095 1.939 0.212 1.00 0.00 N ATOM 1041 NH2 ARG B 81 15.177 1.135 -1.644 1.00 0.00 N ATOM 0 H ARG B 81 12.716 -1.384 3.365 1.00 0.00 H new ATOM 0 HA ARG B 81 10.799 -2.796 1.741 1.00 0.00 H new ATOM 0 HB2 ARG B 81 13.591 -1.866 0.992 1.00 0.00 H new ATOM 0 HB3 ARG B 81 12.231 -2.136 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG B 81 11.212 -0.243 1.661 1.00 0.00 H new ATOM 0 HG3 ARG B 81 12.899 0.223 1.568 1.00 0.00 H new ATOM 0 HD2 ARG B 81 11.091 -0.248 -0.837 1.00 0.00 H new ATOM 0 HD3 ARG B 81 11.475 1.326 -0.169 1.00 0.00 H new ATOM 0 HE ARG B 81 13.120 -0.230 -1.950 1.00 0.00 H new ATOM 0 HH11 ARG B 81 13.279 1.951 0.824 1.00 0.00 H new ATOM 0 HH12 ARG B 81 14.896 2.536 0.418 1.00 0.00 H new ATOM 0 HH21 ARG B 81 15.196 0.527 -2.463 1.00 0.00 H new ATOM 0 HH22 ARG B 81 15.976 1.733 -1.434 1.00 0.00 H new ATOM 1055 N SER B 82 13.144 -4.469 3.005 1.00 0.00 N ATOM 1056 CA SER B 82 13.799 -5.773 3.078 1.00 0.00 C ATOM 1057 C SER B 82 12.787 -6.896 3.289 1.00 0.00 C ATOM 1058 O SER B 82 13.165 -8.058 3.442 1.00 0.00 O ATOM 1059 CB SER B 82 14.828 -5.786 4.210 1.00 0.00 C ATOM 1060 OG SER B 82 14.885 -4.530 4.865 1.00 0.00 O ATOM 0 H SER B 82 13.231 -3.905 3.850 1.00 0.00 H new ATOM 0 HA SER B 82 14.303 -5.943 2.127 1.00 0.00 H new ATOM 0 HB2 SER B 82 14.571 -6.563 4.930 1.00 0.00 H new ATOM 0 HB3 SER B 82 15.811 -6.035 3.809 1.00 0.00 H new ATOM 0 HG SER B 82 15.549 -4.566 5.585 1.00 0.00 H new ATOM 1066 N THR B 83 11.503 -6.549 3.305 1.00 0.00 N ATOM 1067 CA THR B 83 10.453 -7.541 3.507 1.00 0.00 C ATOM 1068 C THR B 83 9.368 -7.444 2.433 1.00 0.00 C ATOM 1069 O THR B 83 8.220 -7.827 2.661 1.00 0.00 O ATOM 1070 CB THR B 83 9.810 -7.395 4.900 1.00 0.00 C ATOM 1071 OG1 THR B 83 8.807 -8.400 5.090 1.00 0.00 O ATOM 1072 CG2 THR B 83 9.195 -6.016 5.072 1.00 0.00 C ATOM 0 H THR B 83 11.167 -5.594 3.181 1.00 0.00 H new ATOM 0 HA THR B 83 10.928 -8.519 3.433 1.00 0.00 H new ATOM 0 HB THR B 83 10.592 -7.521 5.649 1.00 0.00 H new ATOM 0 HG1 THR B 83 8.133 -8.327 4.382 1.00 0.00 H new ATOM 0 HG21 THR B 83 8.748 -5.938 6.063 1.00 0.00 H new ATOM 0 HG22 THR B 83 9.969 -5.256 4.962 1.00 0.00 H new ATOM 0 HG23 THR B 83 8.427 -5.863 4.314 1.00 0.00 H new ATOM 1080 N LYS B 84 9.739 -6.939 1.260 1.00 0.00 N ATOM 1081 CA LYS B 84 8.798 -6.805 0.150 1.00 0.00 C ATOM 1082 C LYS B 84 8.220 -8.169 -0.229 1.00 0.00 C ATOM 1083 O LYS B 84 8.809 -9.202 0.086 1.00 0.00 O ATOM 1084 CB LYS B 84 9.494 -6.178 -1.061 1.00 0.00 C ATOM 1085 CG LYS B 84 9.361 -4.664 -1.127 1.00 0.00 C ATOM 1086 CD LYS B 84 10.679 -4.004 -1.509 1.00 0.00 C ATOM 1087 CE LYS B 84 11.085 -4.346 -2.934 1.00 0.00 C ATOM 1088 NZ LYS B 84 12.344 -3.659 -3.331 1.00 0.00 N ATOM 0 H LYS B 84 10.684 -6.616 1.053 1.00 0.00 H new ATOM 0 HA LYS B 84 7.982 -6.155 0.466 1.00 0.00 H new ATOM 0 HB2 LYS B 84 10.552 -6.440 -1.037 1.00 0.00 H new ATOM 0 HB3 LYS B 84 9.079 -6.610 -1.971 1.00 0.00 H new ATOM 0 HG2 LYS B 84 8.595 -4.396 -1.854 1.00 0.00 H new ATOM 0 HG3 LYS B 84 9.029 -4.284 -0.161 1.00 0.00 H new ATOM 0 HD2 LYS B 84 10.588 -2.923 -1.406 1.00 0.00 H new ATOM 0 HD3 LYS B 84 11.460 -4.326 -0.820 1.00 0.00 H new ATOM 0 HE2 LYS B 84 11.215 -5.424 -3.026 1.00 0.00 H new ATOM 0 HE3 LYS B 84 10.285 -4.062 -3.618 1.00 0.00 H new ATOM 0 HZ1 LYS B 84 12.587 -3.918 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS B 84 12.212 -2.629 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS B 84 13.113 -3.949 -2.694 1.00 0.00 H new ATOM 1102 N PRO B 85 7.054 -8.197 -0.912 1.00 0.00 N ATOM 1103 CA PRO B 85 6.416 -9.453 -1.322 1.00 0.00 C ATOM 1104 C PRO B 85 7.387 -10.392 -2.023 1.00 0.00 C ATOM 1105 O PRO B 85 7.700 -10.214 -3.201 1.00 0.00 O ATOM 1106 CB PRO B 85 5.322 -8.997 -2.287 1.00 0.00 C ATOM 1107 CG PRO B 85 4.984 -7.617 -1.842 1.00 0.00 C ATOM 1108 CD PRO B 85 6.267 -7.020 -1.335 1.00 0.00 C ATOM 0 HA PRO B 85 6.041 -10.018 -0.468 1.00 0.00 H new ATOM 0 HB2 PRO B 85 5.674 -9.006 -3.319 1.00 0.00 H new ATOM 0 HB3 PRO B 85 4.453 -9.653 -2.240 1.00 0.00 H new ATOM 0 HG2 PRO B 85 4.579 -7.029 -2.666 1.00 0.00 H new ATOM 0 HG3 PRO B 85 4.225 -7.634 -1.059 1.00 0.00 H new ATOM 0 HD2 PRO B 85 6.780 -6.453 -2.112 1.00 0.00 H new ATOM 0 HD3 PRO B 85 6.091 -6.336 -0.505 1.00 0.00 H new ATOM 1116 N ALA B 86 7.861 -11.392 -1.291 1.00 0.00 N ATOM 1117 CA ALA B 86 8.800 -12.361 -1.841 1.00 0.00 C ATOM 1118 C ALA B 86 8.668 -13.711 -1.145 1.00 0.00 C ATOM 1119 O ALA B 86 8.412 -13.722 0.078 1.00 0.00 O ATOM 1120 CB ALA B 86 10.224 -11.841 -1.722 1.00 0.00 C ATOM 1121 OXT ALA B 86 8.822 -14.745 -1.827 1.00 0.00 O ATOM 0 H ALA B 86 7.611 -11.553 -0.315 1.00 0.00 H new ATOM 0 HA ALA B 86 8.563 -12.501 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA B 86 10.915 -12.575 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA B 86 10.316 -10.904 -2.272 1.00 0.00 H new ATOM 0 HB3 ALA B 86 10.463 -11.671 -0.672 1.00 0.00 H new