USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 328 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 20 GLN : amide:sc= 0.547 K(o=0.72,f=-0.93) USER MOD Set 1.2: C 15 GLN : amide:sc= 0.175 K(o=0.72,f=-0.93) USER MOD Single : A 15 GLN : amide:sc= -0.842! C(o=-0.84!,f=-3.5!) USER MOD Single : B 15 GLN : amide:sc= 0.462 X(o=0.46,f=0) USER MOD Single : B 20 GLN : amide:sc= 1.18 K(o=1.2,f=-6.9!) USER MOD Single : C 20 GLN : amide:sc= 0.019 K(o=0.019,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -19.166 -8.644 6.519 1.00 3.02 N ATOM 2 CA GLY A 13 -19.527 -8.544 5.091 1.00 2.39 C ATOM 3 C GLY A 13 -18.284 -8.839 4.278 1.00 2.13 C ATOM 4 O GLY A 13 -17.535 -9.701 4.727 1.00 2.42 O ATOM 0 HA2 GLY A 13 -20.320 -9.251 4.847 1.00 2.39 H new ATOM 0 HA3 GLY A 13 -19.906 -7.548 4.862 1.00 2.39 H new ATOM 8 N PRO A 14 -18.011 -8.091 3.193 1.00 1.85 N ATOM 9 CA PRO A 14 -16.661 -7.956 2.661 1.00 1.69 C ATOM 10 C PRO A 14 -15.799 -7.138 3.642 1.00 1.65 C ATOM 11 O PRO A 14 -16.222 -6.841 4.760 1.00 2.19 O ATOM 12 CB PRO A 14 -16.856 -7.265 1.304 1.00 1.78 C ATOM 13 CG PRO A 14 -18.037 -6.334 1.569 1.00 1.92 C ATOM 14 CD PRO A 14 -18.909 -7.150 2.527 1.00 1.91 C ATOM 0 HA PRO A 14 -16.135 -8.902 2.536 1.00 1.69 H new ATOM 0 HB2 PRO A 14 -15.967 -6.714 0.998 1.00 1.78 H new ATOM 0 HB3 PRO A 14 -17.075 -7.982 0.512 1.00 1.78 H new ATOM 0 HG2 PRO A 14 -17.717 -5.393 2.017 1.00 1.92 H new ATOM 0 HG3 PRO A 14 -18.569 -6.086 0.651 1.00 1.92 H new ATOM 0 HD2 PRO A 14 -19.402 -6.503 3.252 1.00 1.91 H new ATOM 0 HD3 PRO A 14 -19.694 -7.678 1.985 1.00 1.91 H new ATOM 22 N GLN A 15 -14.604 -6.757 3.201 1.00 1.32 N ATOM 23 CA GLN A 15 -13.693 -5.784 3.819 1.00 1.22 C ATOM 24 C GLN A 15 -13.997 -4.339 3.363 1.00 1.15 C ATOM 25 O GLN A 15 -15.053 -4.064 2.796 1.00 1.48 O ATOM 26 CB GLN A 15 -12.207 -6.225 3.661 1.00 1.56 C ATOM 27 CG GLN A 15 -11.846 -7.170 2.500 1.00 1.38 C ATOM 28 CD GLN A 15 -12.444 -6.746 1.166 1.00 1.91 C ATOM 29 OE1 GLN A 15 -13.359 -7.372 0.662 1.00 3.02 O ATOM 30 NE2 GLN A 15 -12.063 -5.633 0.596 1.00 2.18 N ATOM 0 H GLN A 15 -14.214 -7.144 2.342 1.00 1.32 H new ATOM 0 HA GLN A 15 -13.873 -5.770 4.894 1.00 1.22 H new ATOM 0 HB2 GLN A 15 -11.602 -5.324 3.557 1.00 1.56 H new ATOM 0 HB3 GLN A 15 -11.903 -6.708 4.590 1.00 1.56 H new ATOM 0 HG2 GLN A 15 -10.761 -7.218 2.404 1.00 1.38 H new ATOM 0 HG3 GLN A 15 -12.190 -8.176 2.740 1.00 1.38 H new ATOM 0 HE21 GLN A 15 -11.299 -5.090 0.998 1.00 2.18 H new ATOM 0 HE22 GLN A 15 -12.530 -5.308 -0.251 1.00 2.18 H new ATOM 39 N GLY A 16 -13.103 -3.394 3.667 1.00 1.04 N ATOM 40 CA GLY A 16 -12.988 -2.072 3.025 1.00 1.05 C ATOM 41 C GLY A 16 -12.071 -2.081 1.801 1.00 1.14 C ATOM 42 O GLY A 16 -11.494 -3.110 1.456 1.00 1.63 O ATOM 0 H GLY A 16 -12.406 -3.531 4.399 1.00 1.04 H new ATOM 0 HA2 GLY A 16 -13.980 -1.731 2.727 1.00 1.05 H new ATOM 0 HA3 GLY A 16 -12.609 -1.353 3.751 1.00 1.05 H new ATOM 46 N ILE A 17 -11.935 -0.937 1.125 1.00 0.97 N ATOM 47 CA ILE A 17 -11.177 -0.828 -0.140 1.00 1.12 C ATOM 48 C ILE A 17 -9.704 -1.186 0.088 1.00 1.08 C ATOM 49 O ILE A 17 -9.145 -0.792 1.106 1.00 1.11 O ATOM 50 CB ILE A 17 -11.289 0.585 -0.771 1.00 1.35 C ATOM 51 CG1 ILE A 17 -12.703 1.197 -0.751 1.00 1.49 C ATOM 52 CG2 ILE A 17 -10.805 0.544 -2.234 1.00 1.88 C ATOM 53 CD1 ILE A 17 -13.021 2.028 0.499 1.00 2.59 C ATOM 0 H ILE A 17 -12.345 -0.055 1.433 1.00 0.97 H new ATOM 0 HA ILE A 17 -11.618 -1.536 -0.841 1.00 1.12 H new ATOM 0 HB ILE A 17 -10.662 1.222 -0.147 1.00 1.35 H new ATOM 0 HG12 ILE A 17 -12.824 1.828 -1.631 1.00 1.49 H new ATOM 0 HG13 ILE A 17 -13.434 0.393 -0.832 1.00 1.49 H new ATOM 0 HG21 ILE A 17 -10.886 1.539 -2.672 1.00 1.88 H new ATOM 0 HG22 ILE A 17 -9.765 0.218 -2.264 1.00 1.88 H new ATOM 0 HG23 ILE A 17 -11.421 -0.154 -2.802 1.00 1.88 H new ATOM 0 HD11 ILE A 17 -14.036 2.419 0.427 1.00 2.59 H new ATOM 0 HD12 ILE A 17 -12.936 1.399 1.385 1.00 2.59 H new ATOM 0 HD13 ILE A 17 -12.317 2.857 0.574 1.00 2.59 H new ATOM 65 N ALA A 18 -9.055 -1.883 -0.846 1.00 1.13 N ATOM 66 CA ALA A 18 -7.613 -2.098 -0.814 1.00 1.19 C ATOM 67 C ALA A 18 -6.857 -0.760 -0.849 1.00 1.25 C ATOM 68 O ALA A 18 -7.186 0.132 -1.636 1.00 1.74 O ATOM 69 CB ALA A 18 -7.218 -2.998 -1.991 1.00 1.36 C ATOM 0 H ALA A 18 -9.518 -2.314 -1.646 1.00 1.13 H new ATOM 0 HA ALA A 18 -7.338 -2.592 0.118 1.00 1.19 H new ATOM 0 HB1 ALA A 18 -6.141 -3.165 -1.976 1.00 1.36 H new ATOM 0 HB2 ALA A 18 -7.735 -3.954 -1.907 1.00 1.36 H new ATOM 0 HB3 ALA A 18 -7.497 -2.516 -2.928 1.00 1.36 H new ATOM 75 N GLY A 19 -5.864 -0.638 0.030 1.00 0.94 N ATOM 76 CA GLY A 19 -5.019 0.535 0.230 1.00 0.92 C ATOM 77 C GLY A 19 -4.250 0.981 -1.007 1.00 1.00 C ATOM 78 O GLY A 19 -3.838 0.178 -1.845 1.00 1.43 O ATOM 0 H GLY A 19 -5.614 -1.402 0.658 1.00 0.94 H new ATOM 0 HA2 GLY A 19 -5.642 1.361 0.572 1.00 0.92 H new ATOM 0 HA3 GLY A 19 -4.307 0.322 1.027 1.00 0.92 H new ATOM 82 N GLN A 20 -4.069 2.298 -1.103 1.00 0.93 N ATOM 83 CA GLN A 20 -3.620 2.945 -2.337 1.00 1.00 C ATOM 84 C GLN A 20 -2.116 2.758 -2.532 1.00 0.92 C ATOM 85 O GLN A 20 -1.357 2.921 -1.580 1.00 0.96 O ATOM 86 CB GLN A 20 -4.010 4.434 -2.332 1.00 1.20 C ATOM 87 CG GLN A 20 -5.535 4.657 -2.332 1.00 1.49 C ATOM 88 CD GLN A 20 -6.242 4.008 -3.526 1.00 2.78 C ATOM 89 OE1 GLN A 20 -5.661 3.764 -4.574 1.00 3.69 O ATOM 90 NE2 GLN A 20 -7.506 3.666 -3.403 1.00 3.36 N ATOM 0 H GLN A 20 -4.229 2.945 -0.331 1.00 0.93 H new ATOM 0 HA GLN A 20 -4.119 2.471 -3.182 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.578 4.914 -1.454 1.00 1.20 H new ATOM 0 HB3 GLN A 20 -3.577 4.920 -3.206 1.00 1.20 H new ATOM 0 HG2 GLN A 20 -5.954 4.256 -1.409 1.00 1.49 H new ATOM 0 HG3 GLN A 20 -5.739 5.728 -2.336 1.00 1.49 H new ATOM 0 HE21 GLN A 20 -8.005 3.862 -2.536 1.00 3.36 H new ATOM 0 HE22 GLN A 20 -7.987 3.204 -4.175 1.00 3.36 H new ATOM 99 N ARG A 21 -1.690 2.406 -3.752 1.00 1.03 N ATOM 100 CA ARG A 21 -0.302 2.015 -4.025 1.00 1.10 C ATOM 101 C ARG A 21 0.700 3.121 -3.673 1.00 1.01 C ATOM 102 O ARG A 21 0.487 4.298 -3.956 1.00 1.08 O ATOM 103 CB ARG A 21 -0.123 1.524 -5.471 1.00 1.38 C ATOM 104 CG ARG A 21 -0.261 -0.005 -5.550 1.00 1.69 C ATOM 105 CD ARG A 21 -0.158 -0.485 -7.001 1.00 2.04 C ATOM 106 NE ARG A 21 -0.084 -1.957 -7.092 1.00 2.64 N ATOM 107 CZ ARG A 21 -0.722 -2.755 -7.942 1.00 3.48 C ATOM 108 NH1 ARG A 21 -1.672 -2.338 -8.758 1.00 3.92 N ATOM 109 NH2 ARG A 21 -0.371 -4.020 -7.990 1.00 4.41 N ATOM 0 H ARG A 21 -2.295 2.384 -4.573 1.00 1.03 H new ATOM 0 HA ARG A 21 -0.081 1.176 -3.366 1.00 1.10 H new ATOM 0 HB2 ARG A 21 -0.867 1.994 -6.114 1.00 1.38 H new ATOM 0 HB3 ARG A 21 0.856 1.825 -5.843 1.00 1.38 H new ATOM 0 HG2 ARG A 21 0.517 -0.477 -4.950 1.00 1.69 H new ATOM 0 HG3 ARG A 21 -1.218 -0.311 -5.128 1.00 1.69 H new ATOM 0 HD2 ARG A 21 -1.022 -0.130 -7.563 1.00 2.04 H new ATOM 0 HD3 ARG A 21 0.726 -0.048 -7.466 1.00 2.04 H new ATOM 0 HE ARG A 21 0.531 -2.417 -6.421 1.00 2.64 H new ATOM 0 HH11 ARG A 21 -1.951 -1.357 -8.757 1.00 3.92 H new ATOM 0 HH12 ARG A 21 -2.127 -2.997 -9.390 1.00 3.92 H new ATOM 0 HH21 ARG A 21 0.373 -4.366 -7.385 1.00 4.41 H new ATOM 0 HH22 ARG A 21 -0.843 -4.656 -8.633 1.00 4.41 H new ATOM 123 N GLY A 22 1.799 2.695 -3.051 1.00 1.09 N ATOM 124 CA GLY A 22 2.782 3.553 -2.399 1.00 1.14 C ATOM 125 C GLY A 22 3.762 4.250 -3.334 1.00 1.34 C ATOM 126 O GLY A 22 3.758 4.094 -4.552 1.00 1.87 O ATOM 0 H GLY A 22 2.036 1.705 -2.986 1.00 1.09 H new ATOM 0 HA2 GLY A 22 2.252 4.312 -1.824 1.00 1.14 H new ATOM 0 HA3 GLY A 22 3.349 2.952 -1.688 1.00 1.14 H new ATOM 130 N VAL A 23 4.646 5.010 -2.702 1.00 1.16 N ATOM 131 CA VAL A 23 5.555 5.948 -3.388 1.00 1.52 C ATOM 132 C VAL A 23 6.659 5.209 -4.167 1.00 1.52 C ATOM 133 O VAL A 23 7.020 4.082 -3.834 1.00 1.36 O ATOM 134 CB VAL A 23 6.179 6.987 -2.421 1.00 1.73 C ATOM 135 CG1 VAL A 23 6.461 8.313 -3.144 1.00 2.38 C ATOM 136 CG2 VAL A 23 5.306 7.301 -1.190 1.00 2.16 C ATOM 0 H VAL A 23 4.762 5.000 -1.689 1.00 1.16 H new ATOM 0 HA VAL A 23 4.938 6.494 -4.102 1.00 1.52 H new ATOM 0 HB VAL A 23 7.101 6.521 -2.074 1.00 1.73 H new ATOM 0 HG11 VAL A 23 6.898 9.024 -2.443 1.00 2.38 H new ATOM 0 HG12 VAL A 23 7.156 8.139 -3.965 1.00 2.38 H new ATOM 0 HG13 VAL A 23 5.529 8.718 -3.538 1.00 2.38 H new ATOM 0 HG21 VAL A 23 5.812 8.036 -0.563 1.00 2.16 H new ATOM 0 HG22 VAL A 23 4.347 7.702 -1.517 1.00 2.16 H new ATOM 0 HG23 VAL A 23 5.142 6.388 -0.618 1.00 2.16 H new ATOM 146 N VAL A 24 7.228 5.862 -5.182 1.00 2.08 N ATOM 147 CA VAL A 24 8.443 5.431 -5.897 1.00 2.40 C ATOM 148 C VAL A 24 9.639 5.237 -4.939 1.00 2.04 C ATOM 149 O VAL A 24 9.791 5.987 -3.970 1.00 1.86 O ATOM 150 CB VAL A 24 8.772 6.444 -7.027 1.00 3.14 C ATOM 151 CG1 VAL A 24 9.375 7.767 -6.523 1.00 5.25 C ATOM 152 CG2 VAL A 24 9.656 5.841 -8.125 1.00 2.25 C ATOM 0 H VAL A 24 6.847 6.736 -5.545 1.00 2.08 H new ATOM 0 HA VAL A 24 8.250 4.457 -6.346 1.00 2.40 H new ATOM 0 HB VAL A 24 7.801 6.682 -7.462 1.00 3.14 H new ATOM 0 HG11 VAL A 24 9.577 8.421 -7.371 1.00 5.25 H new ATOM 0 HG12 VAL A 24 8.671 8.254 -5.849 1.00 5.25 H new ATOM 0 HG13 VAL A 24 10.305 7.564 -5.992 1.00 5.25 H new ATOM 0 HG21 VAL A 24 9.853 6.594 -8.888 1.00 2.25 H new ATOM 0 HG22 VAL A 24 10.599 5.508 -7.691 1.00 2.25 H new ATOM 0 HG23 VAL A 24 9.145 4.991 -8.578 1.00 2.25 H new ATOM 162 N GLY A 25 10.476 4.224 -5.199 1.00 2.06 N ATOM 163 CA GLY A 25 11.763 4.012 -4.517 1.00 1.73 C ATOM 164 C GLY A 25 12.959 4.628 -5.246 1.00 1.72 C ATOM 165 O GLY A 25 12.804 5.499 -6.100 1.00 2.42 O ATOM 0 H GLY A 25 10.275 3.514 -5.903 1.00 2.06 H new ATOM 0 HA2 GLY A 25 11.705 4.433 -3.513 1.00 1.73 H new ATOM 0 HA3 GLY A 25 11.931 2.941 -4.404 1.00 1.73 H new ATOM 169 N LEU A 26 14.157 4.170 -4.876 1.00 1.14 N ATOM 170 CA LEU A 26 15.441 4.486 -5.520 1.00 1.27 C ATOM 171 C LEU A 26 16.342 3.239 -5.527 1.00 0.95 C ATOM 172 O LEU A 26 16.183 2.422 -4.626 1.00 0.76 O ATOM 173 CB LEU A 26 16.152 5.619 -4.751 1.00 1.74 C ATOM 174 CG LEU A 26 15.499 7.011 -4.841 1.00 2.28 C ATOM 175 CD1 LEU A 26 16.219 7.966 -3.879 1.00 3.52 C ATOM 176 CD2 LEU A 26 15.546 7.584 -6.264 1.00 2.97 C ATOM 0 H LEU A 26 14.267 3.539 -4.082 1.00 1.14 H new ATOM 0 HA LEU A 26 15.250 4.806 -6.544 1.00 1.27 H new ATOM 0 HB2 LEU A 26 16.212 5.335 -3.700 1.00 1.74 H new ATOM 0 HB3 LEU A 26 17.175 5.695 -5.120 1.00 1.74 H new ATOM 0 HG LEU A 26 14.449 6.907 -4.566 1.00 2.28 H new ATOM 0 HD11 LEU A 26 15.762 8.954 -3.937 1.00 3.52 H new ATOM 0 HD12 LEU A 26 16.136 7.587 -2.860 1.00 3.52 H new ATOM 0 HD13 LEU A 26 17.271 8.036 -4.155 1.00 3.52 H new ATOM 0 HD21 LEU A 26 15.074 8.566 -6.277 1.00 2.97 H new ATOM 0 HD22 LEU A 26 16.584 7.676 -6.585 1.00 2.97 H new ATOM 0 HD23 LEU A 26 15.014 6.917 -6.943 1.00 2.97 H new ATOM 188 N PRO A 27 17.288 3.090 -6.471 1.00 1.29 N ATOM 189 CA PRO A 27 18.437 2.204 -6.316 1.00 1.56 C ATOM 190 C PRO A 27 19.489 2.901 -5.435 1.00 1.82 C ATOM 191 O PRO A 27 19.140 3.786 -4.647 1.00 1.90 O ATOM 192 CB PRO A 27 18.905 1.963 -7.755 1.00 2.08 C ATOM 193 CG PRO A 27 18.660 3.316 -8.414 1.00 2.21 C ATOM 194 CD PRO A 27 17.413 3.851 -7.706 1.00 1.75 C ATOM 0 HA PRO A 27 18.226 1.257 -5.820 1.00 1.56 H new ATOM 0 HB2 PRO A 27 19.956 1.676 -7.797 1.00 2.08 H new ATOM 0 HB3 PRO A 27 18.337 1.168 -8.238 1.00 2.08 H new ATOM 0 HG2 PRO A 27 19.511 3.984 -8.283 1.00 2.21 H new ATOM 0 HG3 PRO A 27 18.497 3.214 -9.487 1.00 2.21 H new ATOM 0 HD2 PRO A 27 17.511 4.917 -7.498 1.00 1.75 H new ATOM 0 HD3 PRO A 27 16.528 3.728 -8.330 1.00 1.75 H new ATOM 202 N GLY A 28 20.758 2.509 -5.579 1.00 2.18 N ATOM 203 CA GLY A 28 21.909 3.343 -5.191 1.00 2.76 C ATOM 204 C GLY A 28 22.160 4.518 -6.141 1.00 3.43 C ATOM 205 O GLY A 28 22.144 4.292 -7.373 1.00 3.83 O ATOM 206 OXT GLY A 28 22.369 5.636 -5.623 1.00 3.84 O ATOM 0 H GLY A 28 21.021 1.604 -5.968 1.00 2.18 H new ATOM 0 HA2 GLY A 28 21.746 3.728 -4.185 1.00 2.76 H new ATOM 0 HA3 GLY A 28 22.803 2.720 -5.153 1.00 2.76 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -19.689 -2.516 8.846 1.00 1.97 N ATOM 212 CA PRO B 12 -20.270 -2.903 7.540 1.00 1.57 C ATOM 213 C PRO B 12 -19.441 -4.007 6.849 1.00 1.31 C ATOM 214 O PRO B 12 -19.567 -5.171 7.232 1.00 1.44 O ATOM 215 CB PRO B 12 -20.467 -1.581 6.780 1.00 1.95 C ATOM 216 CG PRO B 12 -20.678 -0.533 7.883 1.00 2.24 C ATOM 217 CD PRO B 12 -20.444 -1.294 9.189 1.00 2.10 C ATOM 0 HA PRO B 12 -21.240 -3.395 7.613 1.00 1.57 H new ATOM 0 HB2 PRO B 12 -19.598 -1.342 6.166 1.00 1.95 H new ATOM 0 HB3 PRO B 12 -21.326 -1.632 6.111 1.00 1.95 H new ATOM 0 HG2 PRO B 12 -19.981 0.298 7.778 1.00 2.24 H new ATOM 0 HG3 PRO B 12 -21.683 -0.113 7.844 1.00 2.24 H new ATOM 0 HD2 PRO B 12 -19.886 -0.682 9.898 1.00 2.10 H new ATOM 0 HD3 PRO B 12 -21.392 -1.547 9.664 1.00 2.10 H new ATOM 225 N GLY B 13 -18.492 -3.666 5.969 1.00 1.09 N ATOM 226 CA GLY B 13 -17.138 -4.207 6.138 1.00 0.86 C ATOM 227 C GLY B 13 -16.474 -3.643 7.418 1.00 0.94 C ATOM 228 O GLY B 13 -16.959 -2.628 7.936 1.00 1.23 O ATOM 0 H GLY B 13 -18.624 -3.048 5.169 1.00 1.09 H new ATOM 0 HA2 GLY B 13 -17.181 -5.295 6.195 1.00 0.86 H new ATOM 0 HA3 GLY B 13 -16.531 -3.957 5.268 1.00 0.86 H new ATOM 232 N PRO B 14 -15.436 -4.304 7.965 1.00 1.07 N ATOM 233 CA PRO B 14 -14.672 -3.863 9.133 1.00 1.49 C ATOM 234 C PRO B 14 -13.703 -2.723 8.784 1.00 1.66 C ATOM 235 O PRO B 14 -13.877 -1.599 9.237 1.00 3.04 O ATOM 236 CB PRO B 14 -13.933 -5.122 9.619 1.00 1.78 C ATOM 237 CG PRO B 14 -13.781 -5.978 8.356 1.00 1.61 C ATOM 238 CD PRO B 14 -15.066 -5.659 7.601 1.00 1.20 C ATOM 0 HA PRO B 14 -15.316 -3.450 9.909 1.00 1.49 H new ATOM 0 HB2 PRO B 14 -12.964 -4.873 10.051 1.00 1.78 H new ATOM 0 HB3 PRO B 14 -14.500 -5.645 10.389 1.00 1.78 H new ATOM 0 HG2 PRO B 14 -12.894 -5.707 7.784 1.00 1.61 H new ATOM 0 HG3 PRO B 14 -13.698 -7.039 8.590 1.00 1.61 H new ATOM 0 HD2 PRO B 14 -14.914 -5.743 6.525 1.00 1.20 H new ATOM 0 HD3 PRO B 14 -15.856 -6.361 7.867 1.00 1.20 H new ATOM 246 N GLN B 15 -12.687 -3.012 7.971 1.00 1.01 N ATOM 247 CA GLN B 15 -11.594 -2.152 7.529 1.00 0.97 C ATOM 248 C GLN B 15 -11.091 -2.710 6.188 1.00 0.86 C ATOM 249 O GLN B 15 -11.362 -3.871 5.866 1.00 1.13 O ATOM 250 CB GLN B 15 -10.462 -2.183 8.578 1.00 1.37 C ATOM 251 CG GLN B 15 -9.711 -0.844 8.700 1.00 1.72 C ATOM 252 CD GLN B 15 -10.376 0.187 9.620 1.00 3.13 C ATOM 253 OE1 GLN B 15 -9.755 1.140 10.048 1.00 4.01 O ATOM 254 NE2 GLN B 15 -11.634 0.064 9.991 1.00 4.23 N ATOM 0 H GLN B 15 -12.603 -3.945 7.568 1.00 1.01 H new ATOM 0 HA GLN B 15 -11.925 -1.120 7.412 1.00 0.97 H new ATOM 0 HB2 GLN B 15 -10.882 -2.446 9.549 1.00 1.37 H new ATOM 0 HB3 GLN B 15 -9.753 -2.967 8.314 1.00 1.37 H new ATOM 0 HG2 GLN B 15 -8.704 -1.041 9.067 1.00 1.72 H new ATOM 0 HG3 GLN B 15 -9.608 -0.410 7.706 1.00 1.72 H new ATOM 0 HE21 GLN B 15 -12.191 -0.722 9.654 1.00 4.23 H new ATOM 0 HE22 GLN B 15 -12.052 0.754 10.615 1.00 4.23 H new ATOM 263 N GLY B 16 -10.364 -1.910 5.404 1.00 0.80 N ATOM 264 CA GLY B 16 -9.735 -2.350 4.157 1.00 0.78 C ATOM 265 C GLY B 16 -8.348 -2.942 4.369 1.00 0.92 C ATOM 266 O GLY B 16 -7.698 -2.693 5.384 1.00 1.04 O ATOM 0 H GLY B 16 -10.194 -0.928 5.620 1.00 0.80 H new ATOM 0 HA2 GLY B 16 -10.372 -3.093 3.677 1.00 0.78 H new ATOM 0 HA3 GLY B 16 -9.663 -1.503 3.474 1.00 0.78 H new ATOM 270 N ILE B 17 -7.875 -3.719 3.391 1.00 1.01 N ATOM 271 CA ILE B 17 -6.514 -4.295 3.430 1.00 1.20 C ATOM 272 C ILE B 17 -5.458 -3.251 3.044 1.00 1.14 C ATOM 273 O ILE B 17 -5.749 -2.340 2.274 1.00 1.12 O ATOM 274 CB ILE B 17 -6.417 -5.620 2.630 1.00 1.49 C ATOM 275 CG1 ILE B 17 -6.655 -5.520 1.104 1.00 2.21 C ATOM 276 CG2 ILE B 17 -7.412 -6.632 3.230 1.00 2.77 C ATOM 277 CD1 ILE B 17 -5.421 -5.089 0.301 1.00 4.05 C ATOM 0 H ILE B 17 -8.409 -3.968 2.559 1.00 1.01 H new ATOM 0 HA ILE B 17 -6.294 -4.575 4.460 1.00 1.20 H new ATOM 0 HB ILE B 17 -5.378 -5.936 2.727 1.00 1.49 H new ATOM 0 HG12 ILE B 17 -6.993 -6.489 0.736 1.00 2.21 H new ATOM 0 HG13 ILE B 17 -7.461 -4.810 0.919 1.00 2.21 H new ATOM 0 HG21 ILE B 17 -7.355 -7.570 2.677 1.00 2.77 H new ATOM 0 HG22 ILE B 17 -7.162 -6.812 4.276 1.00 2.77 H new ATOM 0 HG23 ILE B 17 -8.424 -6.232 3.162 1.00 2.77 H new ATOM 0 HD11 ILE B 17 -5.674 -5.044 -0.758 1.00 4.05 H new ATOM 0 HD12 ILE B 17 -5.093 -4.106 0.638 1.00 4.05 H new ATOM 0 HD13 ILE B 17 -4.618 -5.811 0.452 1.00 4.05 H new ATOM 289 N ALA B 18 -4.244 -3.356 3.591 1.00 1.21 N ATOM 290 CA ALA B 18 -3.187 -2.362 3.390 1.00 1.19 C ATOM 291 C ALA B 18 -2.535 -2.430 1.993 1.00 1.17 C ATOM 292 O ALA B 18 -2.479 -3.483 1.358 1.00 1.23 O ATOM 293 CB ALA B 18 -2.154 -2.505 4.518 1.00 1.29 C ATOM 0 H ALA B 18 -3.966 -4.135 4.188 1.00 1.21 H new ATOM 0 HA ALA B 18 -3.640 -1.372 3.431 1.00 1.19 H new ATOM 0 HB1 ALA B 18 -1.361 -1.770 4.380 1.00 1.29 H new ATOM 0 HB2 ALA B 18 -2.640 -2.339 5.479 1.00 1.29 H new ATOM 0 HB3 ALA B 18 -1.727 -3.508 4.496 1.00 1.29 H new ATOM 299 N GLY B 19 -2.012 -1.287 1.544 1.00 1.14 N ATOM 300 CA GLY B 19 -1.475 -1.057 0.204 1.00 1.13 C ATOM 301 C GLY B 19 -0.041 -1.544 0.002 1.00 1.25 C ATOM 302 O GLY B 19 0.813 -1.498 0.889 1.00 1.59 O ATOM 0 H GLY B 19 -1.949 -0.458 2.135 1.00 1.14 H new ATOM 0 HA2 GLY B 19 -2.119 -1.554 -0.522 1.00 1.13 H new ATOM 0 HA3 GLY B 19 -1.516 0.011 -0.011 1.00 1.13 H new ATOM 306 N GLN B 20 0.232 -1.972 -1.228 1.00 1.32 N ATOM 307 CA GLN B 20 1.539 -2.342 -1.741 1.00 1.67 C ATOM 308 C GLN B 20 2.382 -1.104 -2.088 1.00 1.47 C ATOM 309 O GLN B 20 1.855 -0.086 -2.526 1.00 1.39 O ATOM 310 CB GLN B 20 1.230 -3.187 -2.974 1.00 2.41 C ATOM 311 CG GLN B 20 2.421 -3.753 -3.746 1.00 2.60 C ATOM 312 CD GLN B 20 1.842 -4.626 -4.845 1.00 3.38 C ATOM 313 OE1 GLN B 20 1.512 -4.170 -5.930 1.00 3.78 O ATOM 314 NE2 GLN B 20 1.530 -5.868 -4.545 1.00 4.15 N ATOM 0 H GLN B 20 -0.500 -2.074 -1.931 1.00 1.32 H new ATOM 0 HA GLN B 20 2.135 -2.887 -1.009 1.00 1.67 H new ATOM 0 HB2 GLN B 20 0.601 -4.021 -2.663 1.00 2.41 H new ATOM 0 HB3 GLN B 20 0.639 -2.580 -3.660 1.00 2.41 H new ATOM 0 HG2 GLN B 20 3.028 -2.951 -4.166 1.00 2.60 H new ATOM 0 HG3 GLN B 20 3.069 -4.333 -3.090 1.00 2.60 H new ATOM 0 HE21 GLN B 20 1.801 -6.258 -3.642 1.00 4.15 H new ATOM 0 HE22 GLN B 20 1.017 -6.441 -5.215 1.00 4.15 H new ATOM 323 N ARG B 21 3.708 -1.191 -1.939 1.00 1.67 N ATOM 324 CA ARG B 21 4.637 -0.119 -2.336 1.00 1.73 C ATOM 325 C ARG B 21 4.636 0.121 -3.854 1.00 2.07 C ATOM 326 O ARG B 21 4.211 -0.728 -4.637 1.00 2.43 O ATOM 327 CB ARG B 21 6.061 -0.453 -1.846 1.00 2.03 C ATOM 328 CG ARG B 21 6.167 -0.259 -0.329 1.00 1.98 C ATOM 329 CD ARG B 21 7.298 -1.073 0.313 1.00 2.05 C ATOM 330 NE ARG B 21 6.950 -1.380 1.707 1.00 2.65 N ATOM 331 CZ ARG B 21 7.450 -2.323 2.492 1.00 3.02 C ATOM 332 NH1 ARG B 21 8.462 -3.091 2.138 1.00 3.32 N ATOM 333 NH2 ARG B 21 6.888 -2.498 3.665 1.00 4.15 N ATOM 0 H ARG B 21 4.172 -2.007 -1.539 1.00 1.67 H new ATOM 0 HA ARG B 21 4.295 0.804 -1.867 1.00 1.73 H new ATOM 0 HB2 ARG B 21 6.309 -1.482 -2.105 1.00 2.03 H new ATOM 0 HB3 ARG B 21 6.785 0.186 -2.352 1.00 2.03 H new ATOM 0 HG2 ARG B 21 6.324 0.798 -0.116 1.00 1.98 H new ATOM 0 HG3 ARG B 21 5.220 -0.540 0.133 1.00 1.98 H new ATOM 0 HD2 ARG B 21 7.458 -1.996 -0.245 1.00 2.05 H new ATOM 0 HD3 ARG B 21 8.231 -0.511 0.275 1.00 2.05 H new ATOM 0 HE ARG B 21 6.230 -0.791 2.125 1.00 2.65 H new ATOM 0 HH11 ARG B 21 8.896 -2.972 1.223 1.00 3.32 H new ATOM 0 HH12 ARG B 21 8.810 -3.803 2.779 1.00 3.32 H new ATOM 0 HH21 ARG B 21 6.096 -1.918 3.943 1.00 4.15 H new ATOM 0 HH22 ARG B 21 7.243 -3.214 4.299 1.00 4.15 H new ATOM 347 N GLY B 22 5.192 1.271 -4.243 1.00 2.10 N ATOM 348 CA GLY B 22 5.652 1.538 -5.609 1.00 2.39 C ATOM 349 C GLY B 22 7.030 0.912 -5.856 1.00 2.35 C ATOM 350 O GLY B 22 7.332 -0.162 -5.341 1.00 2.51 O ATOM 0 H GLY B 22 5.338 2.056 -3.608 1.00 2.10 H new ATOM 0 HA2 GLY B 22 4.933 1.137 -6.324 1.00 2.39 H new ATOM 0 HA3 GLY B 22 5.702 2.614 -5.776 1.00 2.39 H new ATOM 354 N VAL B 23 7.875 1.588 -6.637 1.00 2.62 N ATOM 355 CA VAL B 23 9.210 1.098 -7.040 1.00 2.87 C ATOM 356 C VAL B 23 10.075 0.679 -5.840 1.00 1.95 C ATOM 357 O VAL B 23 10.097 1.351 -4.817 1.00 2.18 O ATOM 358 CB VAL B 23 9.917 2.102 -7.980 1.00 4.18 C ATOM 359 CG1 VAL B 23 11.404 1.804 -8.221 1.00 5.26 C ATOM 360 CG2 VAL B 23 9.185 2.162 -9.331 1.00 4.46 C ATOM 0 H VAL B 23 7.654 2.508 -7.018 1.00 2.62 H new ATOM 0 HA VAL B 23 9.060 0.184 -7.615 1.00 2.87 H new ATOM 0 HB VAL B 23 9.875 3.064 -7.469 1.00 4.18 H new ATOM 0 HG11 VAL B 23 11.822 2.556 -8.891 1.00 5.26 H new ATOM 0 HG12 VAL B 23 11.938 1.827 -7.271 1.00 5.26 H new ATOM 0 HG13 VAL B 23 11.509 0.817 -8.672 1.00 5.26 H new ATOM 0 HG21 VAL B 23 9.689 2.871 -9.987 1.00 4.46 H new ATOM 0 HG22 VAL B 23 9.191 1.174 -9.792 1.00 4.46 H new ATOM 0 HG23 VAL B 23 8.155 2.483 -9.173 1.00 4.46 H new ATOM 370 N VAL B 24 10.777 -0.445 -5.962 1.00 1.87 N ATOM 371 CA VAL B 24 11.781 -0.939 -5.003 1.00 1.62 C ATOM 372 C VAL B 24 13.207 -0.689 -5.513 1.00 1.36 C ATOM 373 O VAL B 24 13.400 -0.443 -6.703 1.00 1.52 O ATOM 374 CB VAL B 24 11.578 -2.439 -4.684 1.00 2.38 C ATOM 375 CG1 VAL B 24 10.252 -2.647 -3.932 1.00 3.40 C ATOM 376 CG2 VAL B 24 11.620 -3.336 -5.934 1.00 3.33 C ATOM 0 H VAL B 24 10.662 -1.067 -6.762 1.00 1.87 H new ATOM 0 HA VAL B 24 11.642 -0.378 -4.079 1.00 1.62 H new ATOM 0 HB VAL B 24 12.415 -2.739 -4.054 1.00 2.38 H new ATOM 0 HG11 VAL B 24 10.120 -3.707 -3.713 1.00 3.40 H new ATOM 0 HG12 VAL B 24 10.270 -2.083 -2.999 1.00 3.40 H new ATOM 0 HG13 VAL B 24 9.425 -2.299 -4.550 1.00 3.40 H new ATOM 0 HG21 VAL B 24 11.471 -4.375 -5.641 1.00 3.33 H new ATOM 0 HG22 VAL B 24 10.831 -3.037 -6.623 1.00 3.33 H new ATOM 0 HG23 VAL B 24 12.588 -3.232 -6.424 1.00 3.33 H new ATOM 386 N GLY B 25 14.195 -0.749 -4.613 1.00 1.75 N ATOM 387 CA GLY B 25 15.597 -0.466 -4.880 1.00 2.17 C ATOM 388 C GLY B 25 16.437 -1.714 -5.095 1.00 2.21 C ATOM 389 O GLY B 25 15.977 -2.841 -4.898 1.00 2.54 O ATOM 0 H GLY B 25 14.025 -1.007 -3.641 1.00 1.75 H new ATOM 0 HA2 GLY B 25 15.670 0.168 -5.764 1.00 2.17 H new ATOM 0 HA3 GLY B 25 16.010 0.101 -4.046 1.00 2.17 H new ATOM 393 N LEU B 26 17.677 -1.476 -5.510 1.00 2.11 N ATOM 394 CA LEU B 26 18.622 -2.470 -6.014 1.00 2.43 C ATOM 395 C LEU B 26 20.043 -1.881 -6.154 1.00 2.36 C ATOM 396 O LEU B 26 20.166 -0.654 -6.256 1.00 2.18 O ATOM 397 CB LEU B 26 18.119 -3.083 -7.348 1.00 2.96 C ATOM 398 CG LEU B 26 18.035 -2.140 -8.575 1.00 3.00 C ATOM 399 CD1 LEU B 26 17.978 -2.987 -9.857 1.00 3.94 C ATOM 400 CD2 LEU B 26 16.788 -1.236 -8.559 1.00 3.11 C ATOM 0 H LEU B 26 18.072 -0.536 -5.504 1.00 2.11 H new ATOM 0 HA LEU B 26 18.683 -3.276 -5.282 1.00 2.43 H new ATOM 0 HB2 LEU B 26 18.775 -3.915 -7.606 1.00 2.96 H new ATOM 0 HB3 LEU B 26 17.127 -3.501 -7.175 1.00 2.96 H new ATOM 0 HG LEU B 26 18.918 -1.502 -8.540 1.00 3.00 H new ATOM 0 HD11 LEU B 26 17.919 -2.330 -10.725 1.00 3.94 H new ATOM 0 HD12 LEU B 26 18.876 -3.601 -9.927 1.00 3.94 H new ATOM 0 HD13 LEU B 26 17.099 -3.631 -9.829 1.00 3.94 H new ATOM 0 HD21 LEU B 26 16.788 -0.600 -9.444 1.00 3.11 H new ATOM 0 HD22 LEU B 26 15.890 -1.854 -8.556 1.00 3.11 H new ATOM 0 HD23 LEU B 26 16.802 -0.613 -7.665 1.00 3.11 H new ATOM 412 N PRO B 27 21.082 -2.738 -6.154 1.00 2.66 N ATOM 413 CA PRO B 27 22.407 -2.436 -6.691 1.00 2.89 C ATOM 414 C PRO B 27 22.479 -2.684 -8.216 1.00 3.36 C ATOM 415 O PRO B 27 21.483 -3.194 -8.786 1.00 3.49 O ATOM 416 CB PRO B 27 23.327 -3.397 -5.936 1.00 3.10 C ATOM 417 CG PRO B 27 22.481 -4.669 -5.903 1.00 3.28 C ATOM 418 CD PRO B 27 21.051 -4.140 -5.753 1.00 2.96 C ATOM 0 HA PRO B 27 22.679 -1.389 -6.560 1.00 2.89 H new ATOM 0 HB2 PRO B 27 24.275 -3.548 -6.453 1.00 3.10 H new ATOM 0 HB3 PRO B 27 23.564 -3.036 -4.935 1.00 3.10 H new ATOM 0 HG2 PRO B 27 22.599 -5.254 -6.815 1.00 3.28 H new ATOM 0 HG3 PRO B 27 22.760 -5.316 -5.071 1.00 3.28 H new ATOM 0 HD2 PRO B 27 20.361 -4.707 -6.378 1.00 2.96 H new ATOM 0 HD3 PRO B 27 20.706 -4.241 -4.724 1.00 2.96 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.684 -1.007 2.918 1.00 2.33 N ATOM 428 CA PRO C 11 -21.418 -0.680 2.211 1.00 2.06 C ATOM 429 C PRO C 11 -20.246 -1.565 2.699 1.00 1.72 C ATOM 430 O PRO C 11 -20.386 -2.227 3.738 1.00 1.68 O ATOM 431 CB PRO C 11 -21.144 0.813 2.460 1.00 2.11 C ATOM 432 CG PRO C 11 -21.744 1.041 3.846 1.00 2.23 C ATOM 433 CD PRO C 11 -22.983 0.148 3.799 1.00 2.43 C ATOM 0 HA PRO C 11 -21.512 -0.880 1.144 1.00 2.06 H new ATOM 0 HB2 PRO C 11 -20.078 1.037 2.439 1.00 2.11 H new ATOM 0 HB3 PRO C 11 -21.617 1.442 1.706 1.00 2.11 H new ATOM 0 HG2 PRO C 11 -21.059 0.749 4.642 1.00 2.23 H new ATOM 0 HG3 PRO C 11 -22.000 2.087 4.014 1.00 2.23 H new ATOM 0 HD2 PRO C 11 -23.244 -0.194 4.800 1.00 2.43 H new ATOM 0 HD3 PRO C 11 -23.840 0.705 3.419 1.00 2.43 H new ATOM 443 N PRO C 12 -19.110 -1.559 1.974 1.00 1.57 N ATOM 444 CA PRO C 12 -17.813 -2.057 2.440 1.00 1.39 C ATOM 445 C PRO C 12 -17.346 -1.382 3.742 1.00 1.06 C ATOM 446 O PRO C 12 -18.065 -0.584 4.346 1.00 1.27 O ATOM 447 CB PRO C 12 -16.839 -1.761 1.284 1.00 1.67 C ATOM 448 CG PRO C 12 -17.733 -1.719 0.053 1.00 1.72 C ATOM 449 CD PRO C 12 -18.990 -1.062 0.609 1.00 1.72 C ATOM 0 HA PRO C 12 -17.868 -3.118 2.683 1.00 1.39 H new ATOM 0 HB2 PRO C 12 -16.319 -0.815 1.432 1.00 1.67 H new ATOM 0 HB3 PRO C 12 -16.076 -2.534 1.197 1.00 1.67 H new ATOM 0 HG2 PRO C 12 -17.290 -1.137 -0.755 1.00 1.72 H new ATOM 0 HG3 PRO C 12 -17.932 -2.715 -0.343 1.00 1.72 H new ATOM 0 HD2 PRO C 12 -18.907 0.025 0.592 1.00 1.72 H new ATOM 0 HD3 PRO C 12 -19.866 -1.324 0.016 1.00 1.72 H new ATOM 457 N GLY C 13 -16.123 -1.693 4.174 1.00 0.82 N ATOM 458 CA GLY C 13 -15.409 -0.935 5.210 1.00 0.85 C ATOM 459 C GLY C 13 -14.745 0.336 4.646 1.00 0.88 C ATOM 460 O GLY C 13 -14.804 0.578 3.438 1.00 1.01 O ATOM 0 H GLY C 13 -15.592 -2.486 3.813 1.00 0.82 H new ATOM 0 HA2 GLY C 13 -16.106 -0.659 6.001 1.00 0.85 H new ATOM 0 HA3 GLY C 13 -14.648 -1.570 5.663 1.00 0.85 H new ATOM 464 N PRO C 14 -14.090 1.141 5.502 1.00 1.03 N ATOM 465 CA PRO C 14 -13.279 2.270 5.064 1.00 1.32 C ATOM 466 C PRO C 14 -12.028 1.791 4.316 1.00 1.45 C ATOM 467 O PRO C 14 -11.556 0.674 4.521 1.00 2.59 O ATOM 468 CB PRO C 14 -12.913 3.028 6.344 1.00 1.63 C ATOM 469 CG PRO C 14 -12.887 1.924 7.399 1.00 1.52 C ATOM 470 CD PRO C 14 -14.021 1.002 6.950 1.00 1.18 C ATOM 0 HA PRO C 14 -13.817 2.909 4.364 1.00 1.32 H new ATOM 0 HB2 PRO C 14 -11.947 3.526 6.256 1.00 1.63 H new ATOM 0 HB3 PRO C 14 -13.648 3.797 6.582 1.00 1.63 H new ATOM 0 HG2 PRO C 14 -11.928 1.406 7.419 1.00 1.52 H new ATOM 0 HG3 PRO C 14 -13.058 2.318 8.401 1.00 1.52 H new ATOM 0 HD2 PRO C 14 -13.822 -0.031 7.235 1.00 1.18 H new ATOM 0 HD3 PRO C 14 -14.965 1.286 7.416 1.00 1.18 H new ATOM 478 N GLN C 15 -11.495 2.669 3.464 1.00 0.96 N ATOM 479 CA GLN C 15 -10.213 2.572 2.782 1.00 0.83 C ATOM 480 C GLN C 15 -9.097 2.022 3.681 1.00 0.84 C ATOM 481 O GLN C 15 -8.744 2.619 4.696 1.00 1.46 O ATOM 482 CB GLN C 15 -9.878 3.987 2.266 1.00 0.95 C ATOM 483 CG GLN C 15 -8.573 4.103 1.467 1.00 0.97 C ATOM 484 CD GLN C 15 -8.601 3.282 0.191 1.00 1.11 C ATOM 485 OE1 GLN C 15 -8.970 3.728 -0.882 1.00 1.51 O ATOM 486 NE2 GLN C 15 -8.256 2.024 0.276 1.00 1.12 N ATOM 0 H GLN C 15 -11.988 3.527 3.218 1.00 0.96 H new ATOM 0 HA GLN C 15 -10.285 1.859 1.961 1.00 0.83 H new ATOM 0 HB2 GLN C 15 -10.700 4.331 1.639 1.00 0.95 H new ATOM 0 HB3 GLN C 15 -9.823 4.663 3.119 1.00 0.95 H new ATOM 0 HG2 GLN C 15 -8.394 5.149 1.219 1.00 0.97 H new ATOM 0 HG3 GLN C 15 -7.739 3.776 2.088 1.00 0.97 H new ATOM 0 HE21 GLN C 15 -7.946 1.639 1.168 1.00 1.12 H new ATOM 0 HE22 GLN C 15 -8.297 1.427 -0.550 1.00 1.12 H new ATOM 495 N GLY C 16 -8.504 0.908 3.243 1.00 0.69 N ATOM 496 CA GLY C 16 -7.300 0.328 3.836 1.00 0.71 C ATOM 497 C GLY C 16 -6.089 1.247 3.692 1.00 0.78 C ATOM 498 O GLY C 16 -6.049 2.120 2.825 1.00 0.91 O ATOM 0 H GLY C 16 -8.857 0.374 2.449 1.00 0.69 H new ATOM 0 HA2 GLY C 16 -7.478 0.126 4.892 1.00 0.71 H new ATOM 0 HA3 GLY C 16 -7.087 -0.629 3.360 1.00 0.71 H new ATOM 502 N ILE C 17 -5.102 1.062 4.567 1.00 0.84 N ATOM 503 CA ILE C 17 -3.973 1.992 4.728 1.00 0.93 C ATOM 504 C ILE C 17 -3.116 2.022 3.455 1.00 0.84 C ATOM 505 O ILE C 17 -2.861 0.984 2.858 1.00 0.83 O ATOM 506 CB ILE C 17 -3.135 1.633 5.982 1.00 1.12 C ATOM 507 CG1 ILE C 17 -3.869 1.875 7.324 1.00 1.35 C ATOM 508 CG2 ILE C 17 -1.841 2.468 6.011 1.00 1.33 C ATOM 509 CD1 ILE C 17 -5.059 0.952 7.620 1.00 2.18 C ATOM 0 H ILE C 17 -5.058 0.257 5.192 1.00 0.84 H new ATOM 0 HA ILE C 17 -4.368 2.996 4.883 1.00 0.93 H new ATOM 0 HB ILE C 17 -2.935 0.565 5.894 1.00 1.12 H new ATOM 0 HG12 ILE C 17 -3.146 1.773 8.133 1.00 1.35 H new ATOM 0 HG13 ILE C 17 -4.222 2.906 7.340 1.00 1.35 H new ATOM 0 HG21 ILE C 17 -1.260 2.208 6.896 1.00 1.33 H new ATOM 0 HG22 ILE C 17 -1.253 2.260 5.117 1.00 1.33 H new ATOM 0 HG23 ILE C 17 -2.093 3.528 6.041 1.00 1.33 H new ATOM 0 HD11 ILE C 17 -5.493 1.215 8.585 1.00 2.18 H new ATOM 0 HD12 ILE C 17 -5.812 1.067 6.840 1.00 2.18 H new ATOM 0 HD13 ILE C 17 -4.719 -0.083 7.646 1.00 2.18 H new ATOM 521 N ALA C 18 -2.634 3.201 3.058 1.00 0.90 N ATOM 522 CA ALA C 18 -1.792 3.387 1.874 1.00 0.89 C ATOM 523 C ALA C 18 -0.455 2.613 1.903 1.00 0.91 C ATOM 524 O ALA C 18 0.121 2.300 2.952 1.00 1.00 O ATOM 525 CB ALA C 18 -1.573 4.891 1.664 1.00 1.05 C ATOM 0 H ALA C 18 -2.821 4.069 3.559 1.00 0.90 H new ATOM 0 HA ALA C 18 -2.324 2.954 1.027 1.00 0.89 H new ATOM 0 HB1 ALA C 18 -0.947 5.048 0.785 1.00 1.05 H new ATOM 0 HB2 ALA C 18 -2.535 5.382 1.517 1.00 1.05 H new ATOM 0 HB3 ALA C 18 -1.081 5.313 2.540 1.00 1.05 H new ATOM 531 N GLY C 19 0.076 2.368 0.703 1.00 0.91 N ATOM 532 CA GLY C 19 1.371 1.759 0.469 1.00 1.00 C ATOM 533 C GLY C 19 2.457 2.752 0.836 1.00 0.87 C ATOM 534 O GLY C 19 2.306 3.963 0.686 1.00 0.94 O ATOM 0 H GLY C 19 -0.411 2.601 -0.162 1.00 0.91 H new ATOM 0 HA2 GLY C 19 1.474 0.852 1.064 1.00 1.00 H new ATOM 0 HA3 GLY C 19 1.466 1.466 -0.577 1.00 1.00 H new ATOM 538 N GLN C 20 3.562 2.234 1.352 1.00 0.89 N ATOM 539 CA GLN C 20 4.595 3.075 1.944 1.00 0.89 C ATOM 540 C GLN C 20 5.522 3.632 0.855 1.00 0.88 C ATOM 541 O GLN C 20 5.367 3.354 -0.339 1.00 1.15 O ATOM 542 CB GLN C 20 5.361 2.312 3.045 1.00 1.21 C ATOM 543 CG GLN C 20 4.465 1.622 4.096 1.00 1.86 C ATOM 544 CD GLN C 20 3.935 0.280 3.600 1.00 2.80 C ATOM 545 OE1 GLN C 20 4.702 -0.637 3.327 1.00 3.63 O ATOM 546 NE2 GLN C 20 2.652 0.145 3.340 1.00 3.21 N ATOM 0 H GLN C 20 3.767 1.235 1.373 1.00 0.89 H new ATOM 0 HA GLN C 20 4.123 3.929 2.429 1.00 0.89 H new ATOM 0 HB2 GLN C 20 5.991 1.558 2.574 1.00 1.21 H new ATOM 0 HB3 GLN C 20 6.026 3.009 3.556 1.00 1.21 H new ATOM 0 HG2 GLN C 20 5.033 1.471 5.014 1.00 1.86 H new ATOM 0 HG3 GLN C 20 3.627 2.274 4.343 1.00 1.86 H new ATOM 0 HE21 GLN C 20 2.004 0.901 3.563 1.00 3.21 H new ATOM 0 HE22 GLN C 20 2.305 -0.715 2.916 1.00 3.21 H new ATOM 555 N ARG C 21 6.521 4.412 1.271 1.00 1.02 N ATOM 556 CA ARG C 21 7.614 4.825 0.393 1.00 1.22 C ATOM 557 C ARG C 21 8.323 3.596 -0.177 1.00 1.15 C ATOM 558 O ARG C 21 8.584 2.617 0.525 1.00 1.09 O ATOM 559 CB ARG C 21 8.561 5.788 1.126 1.00 1.47 C ATOM 560 CG ARG C 21 9.383 6.751 0.243 1.00 2.00 C ATOM 561 CD ARG C 21 10.553 6.154 -0.555 1.00 1.39 C ATOM 562 NE ARG C 21 11.482 7.198 -1.018 1.00 2.09 N ATOM 563 CZ ARG C 21 12.703 6.990 -1.503 1.00 2.53 C ATOM 564 NH1 ARG C 21 13.209 5.777 -1.644 1.00 3.06 N ATOM 565 NH2 ARG C 21 13.436 8.031 -1.846 1.00 3.40 N ATOM 0 H ARG C 21 6.594 4.773 2.222 1.00 1.02 H new ATOM 0 HA ARG C 21 7.214 5.379 -0.456 1.00 1.22 H new ATOM 0 HB2 ARG C 21 7.970 6.384 1.822 1.00 1.47 H new ATOM 0 HB3 ARG C 21 9.255 5.196 1.723 1.00 1.47 H new ATOM 0 HG2 ARG C 21 8.701 7.226 -0.463 1.00 2.00 H new ATOM 0 HG3 ARG C 21 9.779 7.539 0.883 1.00 2.00 H new ATOM 0 HD2 ARG C 21 11.090 5.438 0.067 1.00 1.39 H new ATOM 0 HD3 ARG C 21 10.166 5.604 -1.413 1.00 1.39 H new ATOM 0 HE ARG C 21 11.162 8.165 -0.962 1.00 2.09 H new ATOM 0 HH11 ARG C 21 12.659 4.961 -1.377 1.00 3.06 H new ATOM 0 HH12 ARG C 21 14.150 5.657 -2.020 1.00 3.06 H new ATOM 0 HH21 ARG C 21 13.064 8.975 -1.737 1.00 3.40 H new ATOM 0 HH22 ARG C 21 14.375 7.893 -2.220 1.00 3.40 H new ATOM 579 N GLY C 22 8.650 3.673 -1.462 1.00 1.53 N ATOM 580 CA GLY C 22 9.361 2.632 -2.194 1.00 1.82 C ATOM 581 C GLY C 22 10.774 2.421 -1.661 1.00 1.56 C ATOM 582 O GLY C 22 11.420 3.358 -1.185 1.00 1.43 O ATOM 0 H GLY C 22 8.422 4.483 -2.039 1.00 1.53 H new ATOM 0 HA2 GLY C 22 8.805 1.697 -2.126 1.00 1.82 H new ATOM 0 HA3 GLY C 22 9.408 2.899 -3.250 1.00 1.82 H new ATOM 586 N VAL C 23 11.251 1.185 -1.748 1.00 1.65 N ATOM 587 CA VAL C 23 12.526 0.748 -1.164 1.00 1.53 C ATOM 588 C VAL C 23 13.705 1.470 -1.844 1.00 1.12 C ATOM 589 O VAL C 23 13.611 1.858 -3.005 1.00 1.16 O ATOM 590 CB VAL C 23 12.625 -0.798 -1.207 1.00 1.99 C ATOM 591 CG1 VAL C 23 13.949 -1.333 -0.661 1.00 2.16 C ATOM 592 CG2 VAL C 23 11.474 -1.434 -0.398 1.00 2.30 C ATOM 0 H VAL C 23 10.756 0.438 -2.236 1.00 1.65 H new ATOM 0 HA VAL C 23 12.573 1.029 -0.112 1.00 1.53 H new ATOM 0 HB VAL C 23 12.559 -1.071 -2.260 1.00 1.99 H new ATOM 0 HG11 VAL C 23 13.953 -2.421 -0.720 1.00 2.16 H new ATOM 0 HG12 VAL C 23 14.774 -0.934 -1.252 1.00 2.16 H new ATOM 0 HG13 VAL C 23 14.065 -1.025 0.378 1.00 2.16 H new ATOM 0 HG21 VAL C 23 11.558 -2.520 -0.438 1.00 2.30 H new ATOM 0 HG22 VAL C 23 11.532 -1.104 0.639 1.00 2.30 H new ATOM 0 HG23 VAL C 23 10.518 -1.128 -0.823 1.00 2.30 H new ATOM 602 N VAL C 24 14.778 1.709 -1.089 1.00 1.07 N ATOM 603 CA VAL C 24 16.025 2.397 -1.475 1.00 1.01 C ATOM 604 C VAL C 24 17.128 1.377 -1.860 1.00 1.00 C ATOM 605 O VAL C 24 16.929 0.179 -1.659 1.00 1.13 O ATOM 606 CB VAL C 24 16.447 3.317 -0.303 1.00 1.51 C ATOM 607 CG1 VAL C 24 16.844 2.560 0.974 1.00 2.97 C ATOM 608 CG2 VAL C 24 17.508 4.353 -0.682 1.00 2.14 C ATOM 0 H VAL C 24 14.807 1.406 -0.116 1.00 1.07 H new ATOM 0 HA VAL C 24 15.865 3.008 -2.363 1.00 1.01 H new ATOM 0 HB VAL C 24 15.535 3.867 -0.070 1.00 1.51 H new ATOM 0 HG11 VAL C 24 17.126 3.274 1.747 1.00 2.97 H new ATOM 0 HG12 VAL C 24 16.000 1.964 1.321 1.00 2.97 H new ATOM 0 HG13 VAL C 24 17.688 1.904 0.761 1.00 2.97 H new ATOM 0 HG21 VAL C 24 17.752 4.960 0.190 1.00 2.14 H new ATOM 0 HG22 VAL C 24 18.406 3.843 -1.032 1.00 2.14 H new ATOM 0 HG23 VAL C 24 17.123 4.995 -1.474 1.00 2.14 H new ATOM 618 N GLY C 25 18.271 1.832 -2.395 1.00 1.11 N ATOM 619 CA GLY C 25 19.479 1.019 -2.640 1.00 1.30 C ATOM 620 C GLY C 25 20.136 0.391 -1.397 1.00 1.68 C ATOM 621 O GLY C 25 19.529 0.332 -0.326 1.00 2.08 O ATOM 0 H GLY C 25 18.387 2.805 -2.679 1.00 1.11 H new ATOM 0 HA2 GLY C 25 19.219 0.218 -3.332 1.00 1.30 H new ATOM 0 HA3 GLY C 25 20.218 1.645 -3.140 1.00 1.30 H new ATOM 625 N LEU C 26 21.350 -0.143 -1.584 1.00 1.73 N ATOM 626 CA LEU C 26 22.091 -0.969 -0.605 1.00 2.16 C ATOM 627 C LEU C 26 23.283 -0.265 0.077 1.00 2.48 C ATOM 628 O LEU C 26 23.770 0.753 -0.458 1.00 2.48 O ATOM 629 CB LEU C 26 22.574 -2.267 -1.294 1.00 2.26 C ATOM 630 CG LEU C 26 21.538 -3.132 -2.026 1.00 2.62 C ATOM 631 CD1 LEU C 26 22.176 -4.497 -2.294 1.00 3.55 C ATOM 632 CD2 LEU C 26 20.255 -3.367 -1.233 1.00 3.43 C ATOM 0 H LEU C 26 21.868 -0.010 -2.453 1.00 1.73 H new ATOM 0 HA LEU C 26 21.386 -1.181 0.199 1.00 2.16 H new ATOM 0 HB2 LEU C 26 23.347 -1.994 -2.013 1.00 2.26 H new ATOM 0 HB3 LEU C 26 23.050 -2.889 -0.536 1.00 2.26 H new ATOM 0 HG LEU C 26 21.260 -2.598 -2.935 1.00 2.62 H new ATOM 0 HD11 LEU C 26 21.463 -5.136 -2.814 1.00 3.55 H new ATOM 0 HD12 LEU C 26 23.065 -4.368 -2.911 1.00 3.55 H new ATOM 0 HD13 LEU C 26 22.455 -4.960 -1.348 1.00 3.55 H new ATOM 0 HD21 LEU C 26 19.574 -3.986 -1.817 1.00 3.43 H new ATOM 0 HD22 LEU C 26 20.493 -3.873 -0.297 1.00 3.43 H new ATOM 0 HD23 LEU C 26 19.780 -2.410 -1.017 1.00 3.43 H new TER 644 LEU C 26