USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 325 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 15 GLN : amide:sc= 0.27 X(o=0.27,f=-0.081) USER MOD Single : A 20 GLN : amide:sc= -0.288 K(o=-0.29,f=-1.4) USER MOD Single : B 15 GLN : amide:sc= -0.272 K(o=-0.27,f=-4.2!) USER MOD Single : B 20 GLN : amide:sc= 0.298 K(o=0.3,f=-7.4!) USER MOD Single : C 15 GLN : amide:sc= -0.0403 X(o=-0.04,f=-0.086) USER MOD Single : C 20 GLN : amide:sc= 0.356 K(o=0.36,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -18.428 -7.487 2.744 1.00 1.58 N ATOM 9 CA PRO A 14 -17.077 -7.460 2.194 1.00 1.47 C ATOM 10 C PRO A 14 -16.235 -6.356 2.844 1.00 1.16 C ATOM 11 O PRO A 14 -16.762 -5.492 3.542 1.00 1.13 O ATOM 12 CB PRO A 14 -17.258 -7.232 0.689 1.00 1.72 C ATOM 13 CG PRO A 14 -18.530 -6.390 0.623 1.00 1.76 C ATOM 14 CD PRO A 14 -19.373 -6.931 1.780 1.00 1.74 C ATOM 0 HA PRO A 14 -16.538 -8.387 2.391 1.00 1.47 H new ATOM 0 HB2 PRO A 14 -16.405 -6.711 0.254 1.00 1.72 H new ATOM 0 HB3 PRO A 14 -17.367 -8.172 0.148 1.00 1.72 H new ATOM 0 HG2 PRO A 14 -18.316 -5.328 0.744 1.00 1.76 H new ATOM 0 HG3 PRO A 14 -19.039 -6.505 -0.334 1.00 1.76 H new ATOM 0 HD2 PRO A 14 -19.969 -6.138 2.232 1.00 1.74 H new ATOM 0 HD3 PRO A 14 -20.069 -7.694 1.432 1.00 1.74 H new ATOM 22 N GLN A 15 -14.928 -6.405 2.598 1.00 1.15 N ATOM 23 CA GLN A 15 -13.936 -5.392 2.974 1.00 1.05 C ATOM 24 C GLN A 15 -14.177 -4.023 2.326 1.00 0.90 C ATOM 25 O GLN A 15 -14.884 -3.880 1.332 1.00 1.13 O ATOM 26 CB GLN A 15 -12.493 -5.893 2.715 1.00 1.55 C ATOM 27 CG GLN A 15 -12.237 -6.738 1.458 1.00 1.79 C ATOM 28 CD GLN A 15 -12.870 -6.204 0.177 1.00 2.54 C ATOM 29 OE1 GLN A 15 -13.716 -6.859 -0.403 1.00 3.58 O ATOM 30 NE2 GLN A 15 -12.534 -5.026 -0.304 1.00 2.82 N ATOM 0 H GLN A 15 -14.507 -7.193 2.105 1.00 1.15 H new ATOM 0 HA GLN A 15 -14.060 -5.238 4.046 1.00 1.05 H new ATOM 0 HB2 GLN A 15 -11.840 -5.021 2.670 1.00 1.55 H new ATOM 0 HB3 GLN A 15 -12.183 -6.479 3.580 1.00 1.55 H new ATOM 0 HG2 GLN A 15 -11.161 -6.818 1.306 1.00 1.79 H new ATOM 0 HG3 GLN A 15 -12.610 -7.747 1.636 1.00 1.79 H new ATOM 0 HE21 GLN A 15 -11.827 -4.464 0.170 1.00 2.82 H new ATOM 0 HE22 GLN A 15 -12.981 -4.675 -1.151 1.00 2.82 H new ATOM 39 N GLY A 16 -13.539 -3.005 2.904 1.00 0.78 N ATOM 40 CA GLY A 16 -13.473 -1.651 2.361 1.00 0.85 C ATOM 41 C GLY A 16 -12.482 -1.531 1.208 1.00 0.95 C ATOM 42 O GLY A 16 -11.843 -2.504 0.799 1.00 1.29 O ATOM 0 H GLY A 16 -13.040 -3.104 3.788 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -14.463 -1.352 2.017 1.00 0.85 H new ATOM 0 HA3 GLY A 16 -13.189 -0.959 3.154 1.00 0.85 H new ATOM 46 N ILE A 17 -12.361 -0.318 0.667 1.00 1.08 N ATOM 47 CA ILE A 17 -11.580 -0.046 -0.551 1.00 1.28 C ATOM 48 C ILE A 17 -10.110 -0.411 -0.309 1.00 1.21 C ATOM 49 O ILE A 17 -9.570 -0.093 0.748 1.00 1.16 O ATOM 50 CB ILE A 17 -11.692 1.431 -1.010 1.00 1.52 C ATOM 51 CG1 ILE A 17 -13.068 2.083 -0.749 1.00 1.70 C ATOM 52 CG2 ILE A 17 -11.288 1.540 -2.493 1.00 1.97 C ATOM 53 CD1 ILE A 17 -13.114 3.577 -1.089 1.00 2.14 C ATOM 0 H ILE A 17 -12.803 0.512 1.061 1.00 1.08 H new ATOM 0 HA ILE A 17 -11.993 -0.661 -1.351 1.00 1.28 H new ATOM 0 HB ILE A 17 -11.000 2.003 -0.391 1.00 1.52 H new ATOM 0 HG12 ILE A 17 -13.825 1.562 -1.336 1.00 1.70 H new ATOM 0 HG13 ILE A 17 -13.331 1.950 0.300 1.00 1.70 H new ATOM 0 HG21 ILE A 17 -11.367 2.578 -2.816 1.00 1.97 H new ATOM 0 HG22 ILE A 17 -10.260 1.198 -2.616 1.00 1.97 H new ATOM 0 HG23 ILE A 17 -11.951 0.921 -3.097 1.00 1.97 H new ATOM 0 HD11 ILE A 17 -14.110 3.967 -0.881 1.00 2.14 H new ATOM 0 HD12 ILE A 17 -12.381 4.111 -0.484 1.00 2.14 H new ATOM 0 HD13 ILE A 17 -12.883 3.717 -2.145 1.00 2.14 H new ATOM 65 N ALA A 18 -9.455 -1.046 -1.278 1.00 1.32 N ATOM 66 CA ALA A 18 -8.017 -1.268 -1.239 1.00 1.40 C ATOM 67 C ALA A 18 -7.260 0.067 -1.275 1.00 1.51 C ATOM 68 O ALA A 18 -7.595 0.966 -2.051 1.00 2.04 O ATOM 69 CB ALA A 18 -7.614 -2.198 -2.391 1.00 1.55 C ATOM 0 H ALA A 18 -9.909 -1.420 -2.111 1.00 1.32 H new ATOM 0 HA ALA A 18 -7.745 -1.755 -0.302 1.00 1.40 H new ATOM 0 HB1 ALA A 18 -6.537 -2.366 -2.364 1.00 1.55 H new ATOM 0 HB2 ALA A 18 -8.132 -3.151 -2.287 1.00 1.55 H new ATOM 0 HB3 ALA A 18 -7.886 -1.739 -3.341 1.00 1.55 H new ATOM 75 N GLY A 19 -6.249 0.175 -0.417 1.00 1.14 N ATOM 76 CA GLY A 19 -5.367 1.326 -0.263 1.00 1.17 C ATOM 77 C GLY A 19 -4.529 1.599 -1.503 1.00 1.12 C ATOM 78 O GLY A 19 -4.208 0.704 -2.288 1.00 1.31 O ATOM 0 H GLY A 19 -6.011 -0.581 0.225 1.00 1.14 H new ATOM 0 HA2 GLY A 19 -5.965 2.208 -0.033 1.00 1.17 H new ATOM 0 HA3 GLY A 19 -4.705 1.159 0.587 1.00 1.17 H new ATOM 82 N GLN A 20 -4.181 2.873 -1.671 1.00 1.25 N ATOM 83 CA GLN A 20 -3.472 3.337 -2.863 1.00 1.28 C ATOM 84 C GLN A 20 -2.032 2.816 -2.893 1.00 1.14 C ATOM 85 O GLN A 20 -1.461 2.476 -1.857 1.00 1.09 O ATOM 86 CB GLN A 20 -3.537 4.871 -2.964 1.00 1.53 C ATOM 87 CG GLN A 20 -4.972 5.403 -3.147 1.00 1.76 C ATOM 88 CD GLN A 20 -5.650 4.925 -4.436 1.00 3.03 C ATOM 89 OE1 GLN A 20 -5.029 4.382 -5.339 1.00 3.93 O ATOM 90 NE2 GLN A 20 -6.944 5.093 -4.575 1.00 3.63 N ATOM 0 H GLN A 20 -4.380 3.607 -0.992 1.00 1.25 H new ATOM 0 HA GLN A 20 -3.970 2.928 -3.742 1.00 1.28 H new ATOM 0 HB2 GLN A 20 -3.106 5.307 -2.063 1.00 1.53 H new ATOM 0 HB3 GLN A 20 -2.924 5.201 -3.803 1.00 1.53 H new ATOM 0 HG2 GLN A 20 -5.576 5.093 -2.294 1.00 1.76 H new ATOM 0 HG3 GLN A 20 -4.949 6.493 -3.142 1.00 1.76 H new ATOM 0 HE21 GLN A 20 -7.482 5.543 -3.835 1.00 3.63 H new ATOM 0 HE22 GLN A 20 -7.412 4.773 -5.423 1.00 3.63 H new ATOM 99 N ARG A 21 -1.443 2.725 -4.090 1.00 1.32 N ATOM 100 CA ARG A 21 -0.084 2.199 -4.239 1.00 1.31 C ATOM 101 C ARG A 21 0.961 3.132 -3.625 1.00 1.04 C ATOM 102 O ARG A 21 0.831 4.354 -3.681 1.00 1.05 O ATOM 103 CB ARG A 21 0.250 1.893 -5.706 1.00 1.70 C ATOM 104 CG ARG A 21 -0.051 0.429 -6.042 1.00 1.72 C ATOM 105 CD ARG A 21 -1.544 0.109 -6.206 1.00 2.73 C ATOM 106 NE ARG A 21 -1.718 -1.347 -6.266 1.00 3.48 N ATOM 107 CZ ARG A 21 -2.602 -2.075 -6.934 1.00 4.55 C ATOM 108 NH1 ARG A 21 -3.563 -1.554 -7.672 1.00 5.12 N ATOM 109 NH2 ARG A 21 -2.499 -3.381 -6.827 1.00 5.47 N ATOM 0 H ARG A 21 -1.884 3.007 -4.965 1.00 1.32 H new ATOM 0 HA ARG A 21 -0.051 1.260 -3.687 1.00 1.31 H new ATOM 0 HB2 ARG A 21 -0.329 2.546 -6.359 1.00 1.70 H new ATOM 0 HB3 ARG A 21 1.302 2.105 -5.895 1.00 1.70 H new ATOM 0 HG2 ARG A 21 0.468 0.167 -6.964 1.00 1.72 H new ATOM 0 HG3 ARG A 21 0.359 -0.203 -5.255 1.00 1.72 H new ATOM 0 HD2 ARG A 21 -2.111 0.522 -5.372 1.00 2.73 H new ATOM 0 HD3 ARG A 21 -1.931 0.572 -7.114 1.00 2.73 H new ATOM 0 HE ARG A 21 -1.055 -1.883 -5.706 1.00 3.48 H new ATOM 0 HH11 ARG A 21 -3.654 -0.541 -7.750 1.00 5.12 H new ATOM 0 HH12 ARG A 21 -4.216 -2.164 -8.164 1.00 5.12 H new ATOM 0 HH21 ARG A 21 -1.764 -3.789 -6.250 1.00 5.47 H new ATOM 0 HH22 ARG A 21 -3.155 -3.986 -7.321 1.00 5.47 H new ATOM 123 N GLY A 22 2.015 2.530 -3.073 1.00 1.07 N ATOM 124 CA GLY A 22 3.094 3.249 -2.405 1.00 1.05 C ATOM 125 C GLY A 22 4.012 3.949 -3.393 1.00 1.21 C ATOM 126 O GLY A 22 4.325 3.412 -4.454 1.00 1.59 O ATOM 0 H GLY A 22 2.143 1.518 -3.079 1.00 1.07 H new ATOM 0 HA2 GLY A 22 2.670 3.984 -1.721 1.00 1.05 H new ATOM 0 HA3 GLY A 22 3.675 2.551 -1.802 1.00 1.05 H new ATOM 130 N VAL A 23 4.457 5.149 -3.033 1.00 1.23 N ATOM 131 CA VAL A 23 5.346 5.955 -3.884 1.00 1.47 C ATOM 132 C VAL A 23 6.676 5.233 -4.140 1.00 1.55 C ATOM 133 O VAL A 23 7.209 4.552 -3.266 1.00 1.56 O ATOM 134 CB VAL A 23 5.553 7.388 -3.342 1.00 1.71 C ATOM 135 CG1 VAL A 23 4.237 8.177 -3.398 1.00 2.43 C ATOM 136 CG2 VAL A 23 6.114 7.424 -1.912 1.00 1.92 C ATOM 0 H VAL A 23 4.216 5.595 -2.148 1.00 1.23 H new ATOM 0 HA VAL A 23 4.846 6.070 -4.846 1.00 1.47 H new ATOM 0 HB VAL A 23 6.298 7.852 -3.989 1.00 1.71 H new ATOM 0 HG11 VAL A 23 4.400 9.184 -3.013 1.00 2.43 H new ATOM 0 HG12 VAL A 23 3.891 8.235 -4.430 1.00 2.43 H new ATOM 0 HG13 VAL A 23 3.485 7.673 -2.791 1.00 2.43 H new ATOM 0 HG21 VAL A 23 6.235 8.460 -1.594 1.00 1.92 H new ATOM 0 HG22 VAL A 23 5.425 6.916 -1.238 1.00 1.92 H new ATOM 0 HG23 VAL A 23 7.081 6.922 -1.888 1.00 1.92 H new ATOM 146 N VAL A 24 7.192 5.353 -5.366 1.00 1.67 N ATOM 147 CA VAL A 24 8.366 4.617 -5.881 1.00 1.72 C ATOM 148 C VAL A 24 9.583 4.650 -4.941 1.00 1.55 C ATOM 149 O VAL A 24 9.775 5.611 -4.196 1.00 1.55 O ATOM 150 CB VAL A 24 8.787 5.124 -7.284 1.00 2.04 C ATOM 151 CG1 VAL A 24 7.626 4.981 -8.281 1.00 2.53 C ATOM 152 CG2 VAL A 24 9.269 6.587 -7.285 1.00 2.54 C ATOM 0 H VAL A 24 6.794 5.987 -6.059 1.00 1.67 H new ATOM 0 HA VAL A 24 8.037 3.580 -5.948 1.00 1.72 H new ATOM 0 HB VAL A 24 9.628 4.500 -7.585 1.00 2.04 H new ATOM 0 HG11 VAL A 24 7.941 5.342 -9.260 1.00 2.53 H new ATOM 0 HG12 VAL A 24 7.338 3.932 -8.356 1.00 2.53 H new ATOM 0 HG13 VAL A 24 6.775 5.567 -7.935 1.00 2.53 H new ATOM 0 HG21 VAL A 24 9.548 6.877 -8.298 1.00 2.54 H new ATOM 0 HG22 VAL A 24 8.467 7.234 -6.930 1.00 2.54 H new ATOM 0 HG23 VAL A 24 10.133 6.686 -6.628 1.00 2.54 H new ATOM 162 N GLY A 25 10.417 3.603 -4.987 1.00 1.49 N ATOM 163 CA GLY A 25 11.760 3.617 -4.387 1.00 1.39 C ATOM 164 C GLY A 25 12.823 4.153 -5.343 1.00 1.33 C ATOM 165 O GLY A 25 12.516 4.965 -6.212 1.00 1.94 O ATOM 0 H GLY A 25 10.181 2.721 -5.441 1.00 1.49 H new ATOM 0 HA2 GLY A 25 11.745 4.229 -3.485 1.00 1.39 H new ATOM 0 HA3 GLY A 25 12.028 2.606 -4.081 1.00 1.39 H new ATOM 169 N LEU A 26 14.070 3.727 -5.141 1.00 0.98 N ATOM 170 CA LEU A 26 15.241 4.081 -5.959 1.00 1.20 C ATOM 171 C LEU A 26 16.247 2.917 -5.948 1.00 0.99 C ATOM 172 O LEU A 26 16.252 2.169 -4.978 1.00 0.71 O ATOM 173 CB LEU A 26 15.942 5.332 -5.381 1.00 1.68 C ATOM 174 CG LEU A 26 15.196 6.670 -5.515 1.00 2.11 C ATOM 175 CD1 LEU A 26 15.969 7.759 -4.760 1.00 3.28 C ATOM 176 CD2 LEU A 26 15.021 7.096 -6.982 1.00 3.02 C ATOM 0 H LEU A 26 14.307 3.100 -4.372 1.00 0.98 H new ATOM 0 HA LEU A 26 14.903 4.285 -6.975 1.00 1.20 H new ATOM 0 HB2 LEU A 26 16.134 5.155 -4.323 1.00 1.68 H new ATOM 0 HB3 LEU A 26 16.912 5.434 -5.868 1.00 1.68 H new ATOM 0 HG LEU A 26 14.201 6.537 -5.089 1.00 2.11 H new ATOM 0 HD11 LEU A 26 15.443 8.709 -4.853 1.00 3.28 H new ATOM 0 HD12 LEU A 26 16.045 7.488 -3.707 1.00 3.28 H new ATOM 0 HD13 LEU A 26 16.969 7.855 -5.183 1.00 3.28 H new ATOM 0 HD21 LEU A 26 14.489 8.046 -7.024 1.00 3.02 H new ATOM 0 HD22 LEU A 26 16.000 7.208 -7.448 1.00 3.02 H new ATOM 0 HD23 LEU A 26 14.450 6.336 -7.516 1.00 3.02 H new ATOM 188 N PRO A 27 17.123 2.764 -6.952 1.00 1.41 N ATOM 189 CA PRO A 27 18.365 2.013 -6.805 1.00 1.64 C ATOM 190 C PRO A 27 19.416 2.895 -6.108 1.00 1.82 C ATOM 191 O PRO A 27 19.068 3.922 -5.517 1.00 1.87 O ATOM 192 CB PRO A 27 18.735 1.658 -8.247 1.00 2.26 C ATOM 193 CG PRO A 27 18.288 2.890 -9.028 1.00 2.41 C ATOM 194 CD PRO A 27 17.062 3.392 -8.264 1.00 1.88 C ATOM 0 HA PRO A 27 18.288 1.118 -6.188 1.00 1.64 H new ATOM 0 HB2 PRO A 27 19.804 1.476 -8.357 1.00 2.26 H new ATOM 0 HB3 PRO A 27 18.222 0.757 -8.585 1.00 2.26 H new ATOM 0 HG2 PRO A 27 19.073 3.646 -9.063 1.00 2.41 H new ATOM 0 HG3 PRO A 27 18.040 2.640 -10.059 1.00 2.41 H new ATOM 0 HD2 PRO A 27 17.074 4.479 -8.178 1.00 1.88 H new ATOM 0 HD3 PRO A 27 16.142 3.124 -8.783 1.00 1.88 H new ATOM 202 N GLY A 28 20.697 2.525 -6.214 1.00 2.18 N ATOM 203 CA GLY A 28 21.758 3.534 -6.366 1.00 2.77 C ATOM 204 C GLY A 28 21.727 4.198 -7.745 1.00 3.81 C ATOM 205 O GLY A 28 21.730 3.441 -8.742 1.00 4.47 O ATOM 206 OXT GLY A 28 21.695 5.445 -7.798 1.00 4.22 O ATOM 0 H GLY A 28 21.022 1.558 -6.198 1.00 2.18 H new ATOM 0 HA2 GLY A 28 21.646 4.296 -5.595 1.00 2.77 H new ATOM 0 HA3 GLY A 28 22.729 3.064 -6.212 1.00 2.77 H new ATOM 211 N PRO B 12 -19.165 -4.618 10.168 1.00 2.76 N ATOM 212 CA PRO B 12 -19.832 -4.147 8.934 1.00 2.25 C ATOM 213 C PRO B 12 -19.414 -4.998 7.715 1.00 1.71 C ATOM 214 O PRO B 12 -19.763 -6.179 7.649 1.00 1.84 O ATOM 215 CB PRO B 12 -19.511 -2.642 8.886 1.00 2.32 C ATOM 216 CG PRO B 12 -19.437 -2.223 10.362 1.00 2.73 C ATOM 217 CD PRO B 12 -19.459 -3.541 11.135 1.00 3.10 C ATOM 0 HA PRO B 12 -20.915 -4.273 8.918 1.00 2.25 H new ATOM 0 HB2 PRO B 12 -18.569 -2.452 8.371 1.00 2.32 H new ATOM 0 HB3 PRO B 12 -20.283 -2.087 8.353 1.00 2.32 H new ATOM 0 HG2 PRO B 12 -18.529 -1.657 10.569 1.00 2.73 H new ATOM 0 HG3 PRO B 12 -20.279 -1.587 10.637 1.00 2.73 H new ATOM 0 HD2 PRO B 12 -18.719 -3.530 11.936 1.00 3.10 H new ATOM 0 HD3 PRO B 12 -20.432 -3.697 11.602 1.00 3.10 H new ATOM 225 N GLY B 13 -18.563 -4.479 6.829 1.00 1.45 N ATOM 226 CA GLY B 13 -17.335 -5.204 6.471 1.00 1.33 C ATOM 227 C GLY B 13 -16.379 -5.370 7.669 1.00 1.85 C ATOM 228 O GLY B 13 -16.720 -4.949 8.784 1.00 2.52 O ATOM 0 H GLY B 13 -18.691 -3.585 6.355 1.00 1.45 H new ATOM 0 HA2 GLY B 13 -17.598 -6.187 6.081 1.00 1.33 H new ATOM 0 HA3 GLY B 13 -16.821 -4.670 5.671 1.00 1.33 H new ATOM 232 N PRO B 14 -15.200 -5.973 7.447 1.00 1.75 N ATOM 233 CA PRO B 14 -14.007 -5.781 8.261 1.00 2.03 C ATOM 234 C PRO B 14 -13.413 -4.393 7.927 1.00 1.71 C ATOM 235 O PRO B 14 -14.157 -3.424 7.811 1.00 2.25 O ATOM 236 CB PRO B 14 -13.126 -6.987 7.896 1.00 2.29 C ATOM 237 CG PRO B 14 -13.417 -7.170 6.406 1.00 1.96 C ATOM 238 CD PRO B 14 -14.906 -6.838 6.315 1.00 1.66 C ATOM 0 HA PRO B 14 -14.155 -5.761 9.341 1.00 2.03 H new ATOM 0 HB2 PRO B 14 -12.070 -6.790 8.082 1.00 2.29 H new ATOM 0 HB3 PRO B 14 -13.391 -7.873 8.473 1.00 2.29 H new ATOM 0 HG2 PRO B 14 -12.814 -6.502 5.790 1.00 1.96 H new ATOM 0 HG3 PRO B 14 -13.207 -8.187 6.074 1.00 1.96 H new ATOM 0 HD2 PRO B 14 -15.137 -6.339 5.374 1.00 1.66 H new ATOM 0 HD3 PRO B 14 -15.510 -7.745 6.351 1.00 1.66 H new ATOM 246 N GLN B 15 -12.095 -4.286 7.752 1.00 1.84 N ATOM 247 CA GLN B 15 -11.409 -3.087 7.268 1.00 1.45 C ATOM 248 C GLN B 15 -11.345 -3.057 5.730 1.00 0.97 C ATOM 249 O GLN B 15 -11.842 -3.965 5.062 1.00 1.39 O ATOM 250 CB GLN B 15 -9.994 -3.049 7.891 1.00 1.88 C ATOM 251 CG GLN B 15 -9.534 -1.628 8.252 1.00 1.67 C ATOM 252 CD GLN B 15 -10.387 -1.072 9.388 1.00 2.87 C ATOM 253 OE1 GLN B 15 -11.431 -0.486 9.187 1.00 3.98 O ATOM 254 NE2 GLN B 15 -10.026 -1.294 10.628 1.00 3.82 N ATOM 0 H GLN B 15 -11.455 -5.056 7.949 1.00 1.84 H new ATOM 0 HA GLN B 15 -11.967 -2.201 7.571 1.00 1.45 H new ATOM 0 HB2 GLN B 15 -9.982 -3.668 8.788 1.00 1.88 H new ATOM 0 HB3 GLN B 15 -9.283 -3.488 7.191 1.00 1.88 H new ATOM 0 HG2 GLN B 15 -8.485 -1.641 8.548 1.00 1.67 H new ATOM 0 HG3 GLN B 15 -9.611 -0.980 7.379 1.00 1.67 H new ATOM 0 HE21 GLN B 15 -9.154 -1.784 10.825 1.00 3.82 H new ATOM 0 HE22 GLN B 15 -10.617 -0.977 11.396 1.00 3.82 H new ATOM 263 N GLY B 16 -10.686 -2.043 5.162 1.00 0.75 N ATOM 264 CA GLY B 16 -10.196 -2.073 3.778 1.00 0.77 C ATOM 265 C GLY B 16 -8.830 -2.750 3.670 1.00 0.93 C ATOM 266 O GLY B 16 -8.092 -2.860 4.650 1.00 1.03 O ATOM 0 H GLY B 16 -10.476 -1.173 5.651 1.00 0.75 H new ATOM 0 HA2 GLY B 16 -10.914 -2.602 3.151 1.00 0.77 H new ATOM 0 HA3 GLY B 16 -10.127 -1.055 3.395 1.00 0.77 H new ATOM 270 N ILE B 17 -8.492 -3.217 2.467 1.00 1.27 N ATOM 271 CA ILE B 17 -7.201 -3.881 2.185 1.00 1.53 C ATOM 272 C ILE B 17 -6.080 -2.830 2.180 1.00 1.35 C ATOM 273 O ILE B 17 -6.238 -1.790 1.552 1.00 1.31 O ATOM 274 CB ILE B 17 -7.249 -4.653 0.840 1.00 2.03 C ATOM 275 CG1 ILE B 17 -8.455 -5.623 0.784 1.00 2.40 C ATOM 276 CG2 ILE B 17 -5.921 -5.405 0.607 1.00 2.44 C ATOM 277 CD1 ILE B 17 -8.626 -6.344 -0.559 1.00 3.62 C ATOM 0 H ILE B 17 -9.102 -3.149 1.653 1.00 1.27 H new ATOM 0 HA ILE B 17 -7.000 -4.613 2.968 1.00 1.53 H new ATOM 0 HB ILE B 17 -7.382 -3.927 0.038 1.00 2.03 H new ATOM 0 HG12 ILE B 17 -8.343 -6.369 1.571 1.00 2.40 H new ATOM 0 HG13 ILE B 17 -9.365 -5.064 1.001 1.00 2.40 H new ATOM 0 HG21 ILE B 17 -5.968 -5.942 -0.340 1.00 2.44 H new ATOM 0 HG22 ILE B 17 -5.098 -4.690 0.578 1.00 2.44 H new ATOM 0 HG23 ILE B 17 -5.757 -6.114 1.419 1.00 2.44 H new ATOM 0 HD11 ILE B 17 -9.493 -7.003 -0.511 1.00 3.62 H new ATOM 0 HD12 ILE B 17 -8.772 -5.609 -1.350 1.00 3.62 H new ATOM 0 HD13 ILE B 17 -7.734 -6.933 -0.772 1.00 3.62 H new ATOM 289 N ALA B 18 -4.951 -3.074 2.847 1.00 1.38 N ATOM 290 CA ALA B 18 -3.830 -2.127 2.891 1.00 1.27 C ATOM 291 C ALA B 18 -3.097 -1.980 1.537 1.00 1.29 C ATOM 292 O ALA B 18 -2.908 -2.945 0.791 1.00 1.45 O ATOM 293 CB ALA B 18 -2.870 -2.557 4.009 1.00 1.37 C ATOM 0 H ALA B 18 -4.786 -3.932 3.372 1.00 1.38 H new ATOM 0 HA ALA B 18 -4.231 -1.136 3.102 1.00 1.27 H new ATOM 0 HB1 ALA B 18 -2.031 -1.863 4.055 1.00 1.37 H new ATOM 0 HB2 ALA B 18 -3.397 -2.552 4.963 1.00 1.37 H new ATOM 0 HB3 ALA B 18 -2.499 -3.561 3.804 1.00 1.37 H new ATOM 299 N GLY B 19 -2.619 -0.768 1.251 1.00 1.20 N ATOM 300 CA GLY B 19 -1.784 -0.439 0.096 1.00 1.26 C ATOM 301 C GLY B 19 -0.362 -0.982 0.253 1.00 1.27 C ATOM 302 O GLY B 19 0.227 -0.956 1.334 1.00 1.52 O ATOM 0 H GLY B 19 -2.811 0.042 1.841 1.00 1.20 H new ATOM 0 HA2 GLY B 19 -2.233 -0.851 -0.807 1.00 1.26 H new ATOM 0 HA3 GLY B 19 -1.748 0.643 -0.031 1.00 1.26 H new ATOM 306 N GLN B 20 0.205 -1.487 -0.842 1.00 1.23 N ATOM 307 CA GLN B 20 1.523 -2.122 -0.837 1.00 1.28 C ATOM 308 C GLN B 20 2.626 -1.135 -1.231 1.00 1.02 C ATOM 309 O GLN B 20 2.379 -0.149 -1.929 1.00 1.03 O ATOM 310 CB GLN B 20 1.545 -3.421 -1.668 1.00 1.74 C ATOM 311 CG GLN B 20 1.194 -3.298 -3.166 1.00 2.21 C ATOM 312 CD GLN B 20 -0.292 -3.370 -3.534 1.00 2.55 C ATOM 313 OE1 GLN B 20 -0.646 -3.381 -4.704 1.00 3.15 O ATOM 314 NE2 GLN B 20 -1.233 -3.387 -2.610 1.00 2.92 N ATOM 0 H GLN B 20 -0.238 -1.467 -1.761 1.00 1.23 H new ATOM 0 HA GLN B 20 1.736 -2.425 0.188 1.00 1.28 H new ATOM 0 HB2 GLN B 20 2.540 -3.858 -1.588 1.00 1.74 H new ATOM 0 HB3 GLN B 20 0.849 -4.126 -1.213 1.00 1.74 H new ATOM 0 HG2 GLN B 20 1.589 -2.350 -3.531 1.00 2.21 H new ATOM 0 HG3 GLN B 20 1.716 -4.089 -3.704 1.00 2.21 H new ATOM 0 HE21 GLN B 20 -0.978 -3.379 -1.622 1.00 2.92 H new ATOM 0 HE22 GLN B 20 -2.216 -3.409 -2.883 1.00 2.92 H new ATOM 323 N ARG B 21 3.839 -1.404 -0.741 1.00 1.02 N ATOM 324 CA ARG B 21 5.002 -0.524 -0.846 1.00 0.96 C ATOM 325 C ARG B 21 5.427 -0.294 -2.305 1.00 1.08 C ATOM 326 O ARG B 21 5.273 -1.182 -3.142 1.00 1.25 O ATOM 327 CB ARG B 21 6.151 -1.115 -0.003 1.00 1.15 C ATOM 328 CG ARG B 21 6.898 -0.015 0.754 1.00 1.98 C ATOM 329 CD ARG B 21 7.990 -0.565 1.678 1.00 2.06 C ATOM 330 NE ARG B 21 8.504 0.527 2.519 1.00 3.87 N ATOM 331 CZ ARG B 21 8.313 0.714 3.819 1.00 4.80 C ATOM 332 NH1 ARG B 21 7.793 -0.207 4.607 1.00 4.36 N ATOM 333 NH2 ARG B 21 8.646 1.874 4.339 1.00 6.68 N ATOM 0 H ARG B 21 4.044 -2.271 -0.244 1.00 1.02 H new ATOM 0 HA ARG B 21 4.736 0.459 -0.457 1.00 0.96 H new ATOM 0 HB2 ARG B 21 5.751 -1.841 0.705 1.00 1.15 H new ATOM 0 HB3 ARG B 21 6.844 -1.650 -0.652 1.00 1.15 H new ATOM 0 HG2 ARG B 21 7.347 0.672 0.037 1.00 1.98 H new ATOM 0 HG3 ARG B 21 6.186 0.561 1.344 1.00 1.98 H new ATOM 0 HD2 ARG B 21 7.588 -1.363 2.302 1.00 2.06 H new ATOM 0 HD3 ARG B 21 8.798 -0.998 1.089 1.00 2.06 H new ATOM 0 HE ARG B 21 9.077 1.225 2.045 1.00 3.87 H new ATOM 0 HH11 ARG B 21 7.518 -1.111 4.223 1.00 4.36 H new ATOM 0 HH12 ARG B 21 7.666 -0.015 5.601 1.00 4.36 H new ATOM 0 HH21 ARG B 21 9.041 2.604 3.746 1.00 6.68 H new ATOM 0 HH22 ARG B 21 8.510 2.044 5.335 1.00 6.68 H new ATOM 347 N GLY B 22 5.996 0.880 -2.595 1.00 1.30 N ATOM 348 CA GLY B 22 6.441 1.233 -3.948 1.00 1.67 C ATOM 349 C GLY B 22 7.704 0.500 -4.412 1.00 1.57 C ATOM 350 O GLY B 22 8.243 -0.350 -3.707 1.00 1.80 O ATOM 0 H GLY B 22 6.161 1.610 -1.902 1.00 1.30 H new ATOM 0 HA2 GLY B 22 5.634 1.020 -4.649 1.00 1.67 H new ATOM 0 HA3 GLY B 22 6.624 2.307 -3.988 1.00 1.67 H new ATOM 354 N VAL B 23 8.179 0.892 -5.598 1.00 1.79 N ATOM 355 CA VAL B 23 9.279 0.286 -6.387 1.00 2.05 C ATOM 356 C VAL B 23 10.521 -0.073 -5.557 1.00 1.34 C ATOM 357 O VAL B 23 10.887 0.660 -4.647 1.00 1.86 O ATOM 358 CB VAL B 23 9.639 1.181 -7.602 1.00 3.33 C ATOM 359 CG1 VAL B 23 10.864 0.709 -8.402 1.00 4.29 C ATOM 360 CG2 VAL B 23 8.439 1.274 -8.561 1.00 3.55 C ATOM 0 H VAL B 23 7.781 1.701 -6.076 1.00 1.79 H new ATOM 0 HA VAL B 23 8.900 -0.668 -6.754 1.00 2.05 H new ATOM 0 HB VAL B 23 9.893 2.152 -7.177 1.00 3.33 H new ATOM 0 HG11 VAL B 23 11.042 1.393 -9.232 1.00 4.29 H new ATOM 0 HG12 VAL B 23 11.739 0.692 -7.752 1.00 4.29 H new ATOM 0 HG13 VAL B 23 10.681 -0.293 -8.790 1.00 4.29 H new ATOM 0 HG21 VAL B 23 8.701 1.904 -9.411 1.00 3.55 H new ATOM 0 HG22 VAL B 23 8.178 0.277 -8.915 1.00 3.55 H new ATOM 0 HG23 VAL B 23 7.587 1.707 -8.037 1.00 3.55 H new ATOM 370 N VAL B 24 11.168 -1.198 -5.868 1.00 1.31 N ATOM 371 CA VAL B 24 12.397 -1.659 -5.195 1.00 1.23 C ATOM 372 C VAL B 24 13.689 -1.207 -5.895 1.00 1.03 C ATOM 373 O VAL B 24 13.684 -0.905 -7.087 1.00 1.17 O ATOM 374 CB VAL B 24 12.404 -3.192 -4.989 1.00 2.01 C ATOM 375 CG1 VAL B 24 11.248 -3.620 -4.067 1.00 2.77 C ATOM 376 CG2 VAL B 24 12.322 -3.969 -6.315 1.00 3.17 C ATOM 0 H VAL B 24 10.853 -1.828 -6.605 1.00 1.31 H new ATOM 0 HA VAL B 24 12.382 -1.176 -4.218 1.00 1.23 H new ATOM 0 HB VAL B 24 13.358 -3.438 -4.522 1.00 2.01 H new ATOM 0 HG11 VAL B 24 11.270 -4.702 -3.934 1.00 2.77 H new ATOM 0 HG12 VAL B 24 11.356 -3.133 -3.098 1.00 2.77 H new ATOM 0 HG13 VAL B 24 10.298 -3.329 -4.515 1.00 2.77 H new ATOM 0 HG21 VAL B 24 12.331 -5.040 -6.110 1.00 3.17 H new ATOM 0 HG22 VAL B 24 11.400 -3.706 -6.834 1.00 3.17 H new ATOM 0 HG23 VAL B 24 13.177 -3.712 -6.941 1.00 3.17 H new ATOM 386 N GLY B 25 14.790 -1.161 -5.131 1.00 1.47 N ATOM 387 CA GLY B 25 16.117 -0.727 -5.575 1.00 1.73 C ATOM 388 C GLY B 25 17.066 -1.869 -5.919 1.00 1.73 C ATOM 389 O GLY B 25 16.642 -3.011 -6.095 1.00 1.89 O ATOM 0 H GLY B 25 14.777 -1.436 -4.149 1.00 1.47 H new ATOM 0 HA2 GLY B 25 16.004 -0.088 -6.451 1.00 1.73 H new ATOM 0 HA3 GLY B 25 16.568 -0.118 -4.792 1.00 1.73 H new ATOM 393 N LEU B 26 18.363 -1.550 -5.975 1.00 1.83 N ATOM 394 CA LEU B 26 19.444 -2.520 -6.169 1.00 2.22 C ATOM 395 C LEU B 26 20.763 -2.003 -5.560 1.00 2.55 C ATOM 396 O LEU B 26 21.018 -0.795 -5.655 1.00 2.47 O ATOM 397 CB LEU B 26 19.590 -2.900 -7.661 1.00 2.43 C ATOM 398 CG LEU B 26 20.171 -1.794 -8.574 1.00 2.60 C ATOM 399 CD1 LEU B 26 21.687 -1.942 -8.784 1.00 3.85 C ATOM 400 CD2 LEU B 26 19.483 -1.821 -9.948 1.00 2.82 C ATOM 0 H LEU B 26 18.697 -0.590 -5.885 1.00 1.83 H new ATOM 0 HA LEU B 26 19.186 -3.435 -5.636 1.00 2.22 H new ATOM 0 HB2 LEU B 26 20.229 -3.780 -7.733 1.00 2.43 H new ATOM 0 HB3 LEU B 26 18.610 -3.185 -8.043 1.00 2.43 H new ATOM 0 HG LEU B 26 19.985 -0.846 -8.070 1.00 2.60 H new ATOM 0 HD11 LEU B 26 22.044 -1.141 -9.432 1.00 3.85 H new ATOM 0 HD12 LEU B 26 22.195 -1.884 -7.821 1.00 3.85 H new ATOM 0 HD13 LEU B 26 21.898 -2.906 -9.248 1.00 3.85 H new ATOM 0 HD21 LEU B 26 19.902 -1.038 -10.580 1.00 2.82 H new ATOM 0 HD22 LEU B 26 19.645 -2.791 -10.417 1.00 2.82 H new ATOM 0 HD23 LEU B 26 18.413 -1.653 -9.823 1.00 2.82 H new ATOM 412 N PRO B 27 21.558 -2.902 -4.946 1.00 3.10 N ATOM 413 CA PRO B 27 22.987 -2.747 -4.667 1.00 3.70 C ATOM 414 C PRO B 27 23.890 -3.383 -5.749 1.00 4.43 C ATOM 415 O PRO B 27 23.392 -4.229 -6.529 1.00 4.59 O ATOM 416 CB PRO B 27 23.166 -3.484 -3.340 1.00 4.13 C ATOM 417 CG PRO B 27 22.263 -4.704 -3.518 1.00 4.26 C ATOM 418 CD PRO B 27 21.117 -4.177 -4.386 1.00 3.47 C ATOM 0 HA PRO B 27 23.276 -1.696 -4.644 1.00 3.70 H new ATOM 0 HB2 PRO B 27 24.204 -3.768 -3.170 1.00 4.13 H new ATOM 0 HB3 PRO B 27 22.860 -2.872 -2.491 1.00 4.13 H new ATOM 0 HG2 PRO B 27 22.789 -5.526 -4.004 1.00 4.26 H new ATOM 0 HG3 PRO B 27 21.902 -5.079 -2.560 1.00 4.26 H new ATOM 0 HD2 PRO B 27 20.877 -4.885 -5.180 1.00 3.47 H new ATOM 0 HD3 PRO B 27 20.212 -4.045 -3.792 1.00 3.47 H new ATOM 427 N PRO C 11 -22.311 -0.073 5.842 1.00 2.54 N ATOM 428 CA PRO C 11 -21.126 -0.009 4.947 1.00 2.37 C ATOM 429 C PRO C 11 -20.341 -1.342 4.932 1.00 1.94 C ATOM 430 O PRO C 11 -20.561 -2.183 5.816 1.00 1.83 O ATOM 431 CB PRO C 11 -20.259 1.146 5.471 1.00 2.66 C ATOM 432 CG PRO C 11 -20.458 1.043 6.982 1.00 2.97 C ATOM 433 CD PRO C 11 -21.920 0.607 7.103 1.00 3.11 C ATOM 0 HA PRO C 11 -21.430 0.160 3.914 1.00 2.37 H new ATOM 0 HB2 PRO C 11 -19.212 1.029 5.190 1.00 2.66 H new ATOM 0 HB3 PRO C 11 -20.588 2.110 5.082 1.00 2.66 H new ATOM 0 HG2 PRO C 11 -19.781 0.316 7.430 1.00 2.97 H new ATOM 0 HG3 PRO C 11 -20.278 1.996 7.480 1.00 2.97 H new ATOM 0 HD2 PRO C 11 -22.046 -0.065 7.952 1.00 3.11 H new ATOM 0 HD3 PRO C 11 -22.560 1.471 7.283 1.00 3.11 H new ATOM 443 N PRO C 12 -19.427 -1.528 3.960 1.00 1.78 N ATOM 444 CA PRO C 12 -18.376 -2.536 4.026 1.00 1.52 C ATOM 445 C PRO C 12 -17.326 -2.077 5.063 1.00 1.51 C ATOM 446 O PRO C 12 -17.710 -1.624 6.144 1.00 1.92 O ATOM 447 CB PRO C 12 -17.892 -2.656 2.576 1.00 1.56 C ATOM 448 CG PRO C 12 -18.044 -1.245 2.022 1.00 1.83 C ATOM 449 CD PRO C 12 -19.283 -0.722 2.749 1.00 1.97 C ATOM 0 HA PRO C 12 -18.674 -3.525 4.374 1.00 1.52 H new ATOM 0 HB2 PRO C 12 -16.857 -2.995 2.527 1.00 1.56 H new ATOM 0 HB3 PRO C 12 -18.490 -3.373 2.013 1.00 1.56 H new ATOM 0 HG2 PRO C 12 -17.166 -0.633 2.229 1.00 1.83 H new ATOM 0 HG3 PRO C 12 -18.182 -1.249 0.941 1.00 1.83 H new ATOM 0 HD2 PRO C 12 -19.170 0.333 2.997 1.00 1.97 H new ATOM 0 HD3 PRO C 12 -20.168 -0.808 2.118 1.00 1.97 H new ATOM 457 N GLY C 13 -16.028 -2.182 4.769 1.00 1.16 N ATOM 458 CA GLY C 13 -14.977 -1.468 5.506 1.00 1.17 C ATOM 459 C GLY C 13 -14.841 -0.008 5.027 1.00 1.14 C ATOM 460 O GLY C 13 -15.479 0.375 4.042 1.00 1.34 O ATOM 0 H GLY C 13 -15.673 -2.766 4.012 1.00 1.16 H new ATOM 0 HA2 GLY C 13 -15.205 -1.482 6.572 1.00 1.17 H new ATOM 0 HA3 GLY C 13 -14.026 -1.984 5.377 1.00 1.17 H new ATOM 464 N PRO C 14 -13.985 0.807 5.667 1.00 1.19 N ATOM 465 CA PRO C 14 -13.480 2.057 5.102 1.00 1.32 C ATOM 466 C PRO C 14 -12.332 1.777 4.118 1.00 1.32 C ATOM 467 O PRO C 14 -11.810 0.670 4.065 1.00 2.42 O ATOM 468 CB PRO C 14 -12.978 2.842 6.317 1.00 1.62 C ATOM 469 CG PRO C 14 -12.417 1.736 7.212 1.00 1.63 C ATOM 470 CD PRO C 14 -13.358 0.555 6.955 1.00 1.44 C ATOM 0 HA PRO C 14 -14.238 2.603 4.540 1.00 1.32 H new ATOM 0 HB2 PRO C 14 -12.214 3.570 6.043 1.00 1.62 H new ATOM 0 HB3 PRO C 14 -13.782 3.392 6.806 1.00 1.62 H new ATOM 0 HG2 PRO C 14 -11.387 1.493 6.951 1.00 1.63 H new ATOM 0 HG3 PRO C 14 -12.419 2.030 8.262 1.00 1.63 H new ATOM 0 HD2 PRO C 14 -12.807 -0.386 6.942 1.00 1.44 H new ATOM 0 HD3 PRO C 14 -14.107 0.475 7.743 1.00 1.44 H new ATOM 478 N GLN C 15 -11.889 2.794 3.373 1.00 0.95 N ATOM 479 CA GLN C 15 -10.602 2.843 2.696 1.00 0.86 C ATOM 480 C GLN C 15 -9.459 2.326 3.586 1.00 0.89 C ATOM 481 O GLN C 15 -9.127 2.927 4.609 1.00 1.51 O ATOM 482 CB GLN C 15 -10.379 4.317 2.288 1.00 1.01 C ATOM 483 CG GLN C 15 -9.081 4.610 1.524 1.00 1.02 C ATOM 484 CD GLN C 15 -9.073 3.929 0.170 1.00 1.03 C ATOM 485 OE1 GLN C 15 -9.544 4.442 -0.830 1.00 1.39 O ATOM 486 NE2 GLN C 15 -8.611 2.710 0.110 1.00 0.91 N ATOM 0 H GLN C 15 -12.444 3.637 3.223 1.00 0.95 H new ATOM 0 HA GLN C 15 -10.605 2.190 1.823 1.00 0.86 H new ATOM 0 HB2 GLN C 15 -11.220 4.635 1.672 1.00 1.01 H new ATOM 0 HB3 GLN C 15 -10.394 4.930 3.189 1.00 1.01 H new ATOM 0 HG2 GLN C 15 -8.969 5.686 1.393 1.00 1.02 H new ATOM 0 HG3 GLN C 15 -8.227 4.270 2.110 1.00 1.02 H new ATOM 0 HE21 GLN C 15 -8.215 2.273 0.942 1.00 0.91 H new ATOM 0 HE22 GLN C 15 -8.646 2.194 -0.769 1.00 0.91 H new ATOM 495 N GLY C 16 -8.820 1.239 3.141 1.00 0.71 N ATOM 496 CA GLY C 16 -7.548 0.760 3.675 1.00 0.72 C ATOM 497 C GLY C 16 -6.444 1.779 3.409 1.00 0.89 C ATOM 498 O GLY C 16 -6.462 2.478 2.393 1.00 1.07 O ATOM 0 H GLY C 16 -9.183 0.659 2.385 1.00 0.71 H new ATOM 0 HA2 GLY C 16 -7.639 0.584 4.747 1.00 0.72 H new ATOM 0 HA3 GLY C 16 -7.290 -0.194 3.216 1.00 0.72 H new ATOM 502 N ILE C 17 -5.489 1.888 4.334 1.00 1.14 N ATOM 503 CA ILE C 17 -4.422 2.906 4.263 1.00 1.42 C ATOM 504 C ILE C 17 -3.499 2.637 3.067 1.00 1.11 C ATOM 505 O ILE C 17 -3.263 1.484 2.723 1.00 0.89 O ATOM 506 CB ILE C 17 -3.634 2.988 5.591 1.00 1.88 C ATOM 507 CG1 ILE C 17 -4.540 3.138 6.838 1.00 2.16 C ATOM 508 CG2 ILE C 17 -2.611 4.139 5.539 1.00 2.27 C ATOM 509 CD1 ILE C 17 -5.492 4.344 6.820 1.00 4.11 C ATOM 0 H ILE C 17 -5.427 1.281 5.151 1.00 1.14 H new ATOM 0 HA ILE C 17 -4.888 3.880 4.110 1.00 1.42 H new ATOM 0 HB ILE C 17 -3.115 2.035 5.696 1.00 1.88 H new ATOM 0 HG12 ILE C 17 -5.133 2.230 6.946 1.00 2.16 H new ATOM 0 HG13 ILE C 17 -3.905 3.211 7.721 1.00 2.16 H new ATOM 0 HG21 ILE C 17 -2.065 4.183 6.481 1.00 2.27 H new ATOM 0 HG22 ILE C 17 -1.911 3.967 4.721 1.00 2.27 H new ATOM 0 HG23 ILE C 17 -3.133 5.082 5.378 1.00 2.27 H new ATOM 0 HD11 ILE C 17 -6.081 4.357 7.737 1.00 4.11 H new ATOM 0 HD12 ILE C 17 -4.912 5.264 6.748 1.00 4.11 H new ATOM 0 HD13 ILE C 17 -6.160 4.268 5.962 1.00 4.11 H new ATOM 521 N ALA C 18 -2.986 3.691 2.428 1.00 1.30 N ATOM 522 CA ALA C 18 -2.091 3.606 1.274 1.00 1.24 C ATOM 523 C ALA C 18 -0.692 3.039 1.593 1.00 1.09 C ATOM 524 O ALA C 18 -0.263 2.948 2.748 1.00 1.15 O ATOM 525 CB ALA C 18 -2.003 5.003 0.644 1.00 1.71 C ATOM 0 H ALA C 18 -3.187 4.651 2.707 1.00 1.30 H new ATOM 0 HA ALA C 18 -2.513 2.886 0.573 1.00 1.24 H new ATOM 0 HB1 ALA C 18 -1.341 4.971 -0.221 1.00 1.71 H new ATOM 0 HB2 ALA C 18 -2.996 5.323 0.329 1.00 1.71 H new ATOM 0 HB3 ALA C 18 -1.610 5.708 1.376 1.00 1.71 H new ATOM 531 N GLY C 19 0.035 2.692 0.529 1.00 1.00 N ATOM 532 CA GLY C 19 1.378 2.123 0.582 1.00 0.95 C ATOM 533 C GLY C 19 2.450 3.174 0.861 1.00 0.90 C ATOM 534 O GLY C 19 2.314 4.354 0.549 1.00 1.04 O ATOM 0 H GLY C 19 -0.309 2.804 -0.425 1.00 1.00 H new ATOM 0 HA2 GLY C 19 1.414 1.358 1.357 1.00 0.95 H new ATOM 0 HA3 GLY C 19 1.597 1.628 -0.364 1.00 0.95 H new ATOM 538 N GLN C 20 3.562 2.711 1.420 1.00 0.90 N ATOM 539 CA GLN C 20 4.686 3.555 1.835 1.00 0.95 C ATOM 540 C GLN C 20 5.771 3.607 0.749 1.00 0.86 C ATOM 541 O GLN C 20 5.766 2.811 -0.193 1.00 0.83 O ATOM 542 CB GLN C 20 5.224 3.020 3.182 1.00 1.21 C ATOM 543 CG GLN C 20 4.510 3.591 4.427 1.00 1.92 C ATOM 544 CD GLN C 20 3.024 3.863 4.222 1.00 3.09 C ATOM 545 OE1 GLN C 20 2.641 4.969 3.895 1.00 4.89 O ATOM 546 NE2 GLN C 20 2.162 2.877 4.317 1.00 2.71 N ATOM 0 H GLN C 20 3.715 1.719 1.603 1.00 0.90 H new ATOM 0 HA GLN C 20 4.353 4.584 1.973 1.00 0.95 H new ATOM 0 HB2 GLN C 20 5.131 1.934 3.191 1.00 1.21 H new ATOM 0 HB3 GLN C 20 6.287 3.249 3.251 1.00 1.21 H new ATOM 0 HG2 GLN C 20 4.630 2.891 5.254 1.00 1.92 H new ATOM 0 HG3 GLN C 20 5.001 4.519 4.721 1.00 1.92 H new ATOM 0 HE21 GLN C 20 2.479 1.947 4.591 1.00 2.71 H new ATOM 0 HE22 GLN C 20 1.175 3.041 4.117 1.00 2.71 H new ATOM 555 N ARG C 21 6.725 4.538 0.896 1.00 1.00 N ATOM 556 CA ARG C 21 7.849 4.695 -0.039 1.00 1.05 C ATOM 557 C ARG C 21 8.627 3.385 -0.188 1.00 0.99 C ATOM 558 O ARG C 21 8.952 2.733 0.810 1.00 1.06 O ATOM 559 CB ARG C 21 8.734 5.887 0.371 1.00 1.26 C ATOM 560 CG ARG C 21 9.770 6.393 -0.662 1.00 1.64 C ATOM 561 CD ARG C 21 10.977 5.484 -0.955 1.00 1.36 C ATOM 562 NE ARG C 21 12.237 6.227 -1.160 1.00 2.11 N ATOM 563 CZ ARG C 21 12.576 7.033 -2.162 1.00 2.79 C ATOM 564 NH1 ARG C 21 11.795 7.253 -3.198 1.00 3.87 N ATOM 565 NH2 ARG C 21 13.746 7.635 -2.124 1.00 3.52 N ATOM 0 H ARG C 21 6.739 5.205 1.668 1.00 1.00 H new ATOM 0 HA ARG C 21 7.457 4.927 -1.029 1.00 1.05 H new ATOM 0 HB2 ARG C 21 8.079 6.720 0.628 1.00 1.26 H new ATOM 0 HB3 ARG C 21 9.270 5.612 1.279 1.00 1.26 H new ATOM 0 HG2 ARG C 21 9.248 6.574 -1.602 1.00 1.64 H new ATOM 0 HG3 ARG C 21 10.148 7.355 -0.317 1.00 1.64 H new ATOM 0 HD2 ARG C 21 11.106 4.787 -0.127 1.00 1.36 H new ATOM 0 HD3 ARG C 21 10.767 4.889 -1.844 1.00 1.36 H new ATOM 0 HE ARG C 21 12.943 6.105 -0.434 1.00 2.11 H new ATOM 0 HH11 ARG C 21 10.885 6.796 -3.257 1.00 3.87 H new ATOM 0 HH12 ARG C 21 12.100 7.880 -3.942 1.00 3.87 H new ATOM 0 HH21 ARG C 21 14.374 7.479 -1.336 1.00 3.52 H new ATOM 0 HH22 ARG C 21 14.024 8.257 -2.883 1.00 3.52 H new ATOM 579 N GLY C 22 8.934 3.041 -1.442 1.00 1.01 N ATOM 580 CA GLY C 22 9.594 1.800 -1.869 1.00 1.07 C ATOM 581 C GLY C 22 11.019 1.624 -1.348 1.00 0.96 C ATOM 582 O GLY C 22 11.543 2.489 -0.649 1.00 0.93 O ATOM 0 H GLY C 22 8.718 3.652 -2.230 1.00 1.01 H new ATOM 0 HA2 GLY C 22 8.993 0.953 -1.538 1.00 1.07 H new ATOM 0 HA3 GLY C 22 9.614 1.771 -2.958 1.00 1.07 H new ATOM 586 N VAL C 23 11.649 0.500 -1.682 1.00 1.22 N ATOM 587 CA VAL C 23 13.015 0.183 -1.237 1.00 1.29 C ATOM 588 C VAL C 23 14.011 1.034 -2.038 1.00 1.01 C ATOM 589 O VAL C 23 13.833 1.241 -3.235 1.00 0.93 O ATOM 590 CB VAL C 23 13.297 -1.336 -1.332 1.00 1.71 C ATOM 591 CG1 VAL C 23 14.746 -1.676 -0.976 1.00 2.14 C ATOM 592 CG2 VAL C 23 12.349 -2.116 -0.401 1.00 1.73 C ATOM 0 H VAL C 23 11.231 -0.221 -2.270 1.00 1.22 H new ATOM 0 HA VAL C 23 13.131 0.435 -0.183 1.00 1.29 H new ATOM 0 HB VAL C 23 13.125 -1.628 -2.368 1.00 1.71 H new ATOM 0 HG11 VAL C 23 14.897 -2.752 -1.056 1.00 2.14 H new ATOM 0 HG12 VAL C 23 15.419 -1.162 -1.662 1.00 2.14 H new ATOM 0 HG13 VAL C 23 14.955 -1.356 0.045 1.00 2.14 H new ATOM 0 HG21 VAL C 23 12.559 -3.183 -0.479 1.00 1.73 H new ATOM 0 HG22 VAL C 23 12.500 -1.790 0.628 1.00 1.73 H new ATOM 0 HG23 VAL C 23 11.316 -1.928 -0.693 1.00 1.73 H new ATOM 602 N VAL C 24 15.022 1.563 -1.348 1.00 1.05 N ATOM 603 CA VAL C 24 16.078 2.436 -1.882 1.00 0.99 C ATOM 604 C VAL C 24 17.363 1.625 -2.142 1.00 0.87 C ATOM 605 O VAL C 24 17.428 0.452 -1.767 1.00 0.96 O ATOM 606 CB VAL C 24 16.349 3.621 -0.927 1.00 1.40 C ATOM 607 CG1 VAL C 24 15.162 4.603 -0.967 1.00 2.49 C ATOM 608 CG2 VAL C 24 16.592 3.191 0.532 1.00 2.28 C ATOM 0 H VAL C 24 15.136 1.387 -0.350 1.00 1.05 H new ATOM 0 HA VAL C 24 15.738 2.849 -2.832 1.00 0.99 H new ATOM 0 HB VAL C 24 17.265 4.096 -1.280 1.00 1.40 H new ATOM 0 HG11 VAL C 24 15.357 5.437 -0.293 1.00 2.49 H new ATOM 0 HG12 VAL C 24 15.035 4.979 -1.982 1.00 2.49 H new ATOM 0 HG13 VAL C 24 14.253 4.088 -0.655 1.00 2.49 H new ATOM 0 HG21 VAL C 24 16.775 4.073 1.146 1.00 2.28 H new ATOM 0 HG22 VAL C 24 15.715 2.664 0.907 1.00 2.28 H new ATOM 0 HG23 VAL C 24 17.458 2.531 0.577 1.00 2.28 H new ATOM 618 N GLY C 25 18.385 2.249 -2.738 1.00 0.92 N ATOM 619 CA GLY C 25 19.744 1.699 -2.807 1.00 1.08 C ATOM 620 C GLY C 25 20.441 1.607 -1.444 1.00 1.46 C ATOM 621 O GLY C 25 19.850 1.897 -0.398 1.00 1.81 O ATOM 0 H GLY C 25 18.291 3.158 -3.190 1.00 0.92 H new ATOM 0 HA2 GLY C 25 19.702 0.705 -3.252 1.00 1.08 H new ATOM 0 HA3 GLY C 25 20.345 2.320 -3.471 1.00 1.08 H new ATOM 625 N LEU C 26 21.694 1.145 -1.487 1.00 1.61 N ATOM 626 CA LEU C 26 22.618 1.086 -0.334 1.00 2.28 C ATOM 627 C LEU C 26 23.337 2.419 -0.014 1.00 2.78 C ATOM 628 O LEU C 26 23.035 3.430 -0.680 1.00 3.37 O ATOM 629 CB LEU C 26 23.585 -0.115 -0.503 1.00 2.65 C ATOM 630 CG LEU C 26 24.377 -0.221 -1.821 1.00 3.64 C ATOM 631 CD1 LEU C 26 25.140 1.042 -2.212 1.00 5.57 C ATOM 632 CD2 LEU C 26 25.395 -1.355 -1.682 1.00 4.96 C ATOM 0 H LEU C 26 22.112 0.790 -2.347 1.00 1.61 H new ATOM 0 HA LEU C 26 22.013 0.920 0.557 1.00 2.28 H new ATOM 0 HB2 LEU C 26 24.302 -0.085 0.317 1.00 2.65 H new ATOM 0 HB3 LEU C 26 23.005 -1.031 -0.386 1.00 2.65 H new ATOM 0 HG LEU C 26 23.639 -0.397 -2.603 1.00 3.64 H new ATOM 0 HD11 LEU C 26 25.666 0.873 -3.151 1.00 5.57 H new ATOM 0 HD12 LEU C 26 24.439 1.868 -2.332 1.00 5.57 H new ATOM 0 HD13 LEU C 26 25.860 1.288 -1.432 1.00 5.57 H new ATOM 0 HD21 LEU C 26 25.966 -1.446 -2.606 1.00 4.96 H new ATOM 0 HD22 LEU C 26 26.072 -1.137 -0.856 1.00 4.96 H new ATOM 0 HD23 LEU C 26 24.872 -2.291 -1.485 1.00 4.96 H new