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 Set 1.1: A 20 GLN : amide:sc= 0.827 K(o=-1.5,f=0.2) USER MOD Set 1.2: C 15 GLN : amide:sc= -2.3! K(o=-1.5!,f=0.2) USER MOD Single : A 15 GLN : amide:sc= -0.0895 K(o=-0.089,f=-1.4) USER MOD Single : B 15 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : B 20 GLN : amide:sc= 0.674 K(o=0.67,f=-7.5!) USER MOD Single : C 20 GLN : amide:sc= -0.114 K(o=-0.11,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -19.201 -6.662 1.074 1.00 2.73 N ATOM 9 CA PRO A 14 -17.761 -6.737 1.286 1.00 2.12 C ATOM 10 C PRO A 14 -17.315 -5.804 2.423 1.00 1.69 C ATOM 11 O PRO A 14 -18.129 -5.104 3.030 1.00 1.79 O ATOM 12 CB PRO A 14 -17.143 -6.365 -0.068 1.00 2.26 C ATOM 13 CG PRO A 14 -18.145 -5.367 -0.640 1.00 2.67 C ATOM 14 CD PRO A 14 -19.492 -5.876 -0.120 1.00 3.01 C ATOM 0 HA PRO A 14 -17.436 -7.728 1.603 1.00 2.12 H new ATOM 0 HB2 PRO A 14 -16.154 -5.922 0.048 1.00 2.26 H new ATOM 0 HB3 PRO A 14 -17.029 -7.237 -0.713 1.00 2.26 H new ATOM 0 HG2 PRO A 14 -17.940 -4.352 -0.299 1.00 2.67 H new ATOM 0 HG3 PRO A 14 -18.116 -5.349 -1.729 1.00 2.67 H new ATOM 0 HD2 PRO A 14 -20.157 -5.045 0.114 1.00 3.01 H new ATOM 0 HD3 PRO A 14 -19.994 -6.484 -0.872 1.00 3.01 H new ATOM 22 N GLN A 15 -16.011 -5.821 2.700 1.00 1.50 N ATOM 23 CA GLN A 15 -15.311 -4.978 3.665 1.00 1.51 C ATOM 24 C GLN A 15 -14.712 -3.735 2.963 1.00 1.07 C ATOM 25 O GLN A 15 -15.294 -3.251 1.991 1.00 1.34 O ATOM 26 CB GLN A 15 -14.334 -5.870 4.471 1.00 2.17 C ATOM 27 CG GLN A 15 -13.500 -6.917 3.710 1.00 2.03 C ATOM 28 CD GLN A 15 -12.840 -6.349 2.471 1.00 1.87 C ATOM 29 OE1 GLN A 15 -13.343 -6.498 1.369 1.00 2.73 O ATOM 30 NE2 GLN A 15 -11.762 -5.620 2.627 1.00 2.20 N ATOM 0 H GLN A 15 -15.377 -6.465 2.226 1.00 1.50 H new ATOM 0 HA GLN A 15 -15.982 -4.542 4.405 1.00 1.51 H new ATOM 0 HB2 GLN A 15 -13.642 -5.213 4.997 1.00 2.17 H new ATOM 0 HB3 GLN A 15 -14.914 -6.395 5.230 1.00 2.17 H new ATOM 0 HG2 GLN A 15 -12.734 -7.318 4.374 1.00 2.03 H new ATOM 0 HG3 GLN A 15 -14.142 -7.750 3.425 1.00 2.03 H new ATOM 0 HE21 GLN A 15 -11.354 -5.505 3.555 1.00 2.20 H new ATOM 0 HE22 GLN A 15 -11.331 -5.167 1.821 1.00 2.20 H new ATOM 39 N GLY A 16 -13.618 -3.148 3.465 1.00 0.84 N ATOM 40 CA GLY A 16 -13.069 -1.890 2.931 1.00 0.95 C ATOM 41 C GLY A 16 -12.203 -2.062 1.686 1.00 1.00 C ATOM 42 O GLY A 16 -11.696 -3.144 1.389 1.00 1.47 O ATOM 0 H GLY A 16 -13.089 -3.528 4.250 1.00 0.84 H new ATOM 0 HA2 GLY A 16 -13.894 -1.218 2.695 1.00 0.95 H new ATOM 0 HA3 GLY A 16 -12.476 -1.407 3.708 1.00 0.95 H new ATOM 46 N ILE A 17 -11.976 -0.969 0.957 1.00 0.90 N ATOM 47 CA ILE A 17 -11.135 -1.004 -0.250 1.00 1.08 C ATOM 48 C ILE A 17 -9.666 -1.226 0.125 1.00 1.05 C ATOM 49 O ILE A 17 -9.233 -0.809 1.199 1.00 1.11 O ATOM 50 CB ILE A 17 -11.363 0.227 -1.158 1.00 1.35 C ATOM 51 CG1 ILE A 17 -10.813 1.540 -0.566 1.00 2.11 C ATOM 52 CG2 ILE A 17 -12.864 0.347 -1.471 1.00 2.51 C ATOM 53 CD1 ILE A 17 -10.894 2.741 -1.513 1.00 2.50 C ATOM 0 H ILE A 17 -12.359 -0.049 1.176 1.00 0.90 H new ATOM 0 HA ILE A 17 -11.439 -1.858 -0.855 1.00 1.08 H new ATOM 0 HB ILE A 17 -10.798 0.067 -2.077 1.00 1.35 H new ATOM 0 HG12 ILE A 17 -11.364 1.773 0.345 1.00 2.11 H new ATOM 0 HG13 ILE A 17 -9.772 1.388 -0.279 1.00 2.11 H new ATOM 0 HG21 ILE A 17 -13.034 1.213 -2.111 1.00 2.51 H new ATOM 0 HG22 ILE A 17 -13.202 -0.554 -1.982 1.00 2.51 H new ATOM 0 HG23 ILE A 17 -13.421 0.468 -0.542 1.00 2.51 H new ATOM 0 HD11 ILE A 17 -10.487 3.623 -1.018 1.00 2.50 H new ATOM 0 HD12 ILE A 17 -10.319 2.533 -2.415 1.00 2.50 H new ATOM 0 HD13 ILE A 17 -11.935 2.924 -1.781 1.00 2.50 H new ATOM 65 N ALA A 18 -8.902 -1.887 -0.743 1.00 1.09 N ATOM 66 CA ALA A 18 -7.492 -2.177 -0.517 1.00 1.19 C ATOM 67 C ALA A 18 -6.685 -0.900 -0.242 1.00 1.37 C ATOM 68 O ALA A 18 -6.823 0.107 -0.939 1.00 1.81 O ATOM 69 CB ALA A 18 -6.940 -2.943 -1.726 1.00 1.30 C ATOM 0 H ALA A 18 -9.252 -2.240 -1.634 1.00 1.09 H new ATOM 0 HA ALA A 18 -7.396 -2.797 0.374 1.00 1.19 H new ATOM 0 HB1 ALA A 18 -5.885 -3.164 -1.566 1.00 1.30 H new ATOM 0 HB2 ALA A 18 -7.492 -3.875 -1.849 1.00 1.30 H new ATOM 0 HB3 ALA A 18 -7.051 -2.335 -2.624 1.00 1.30 H new ATOM 75 N GLY A 19 -5.863 -0.954 0.806 1.00 1.29 N ATOM 76 CA GLY A 19 -4.850 0.034 1.152 1.00 1.48 C ATOM 77 C GLY A 19 -3.956 0.377 -0.031 1.00 1.66 C ATOM 78 O GLY A 19 -3.534 -0.494 -0.793 1.00 2.11 O ATOM 0 H GLY A 19 -5.890 -1.729 1.468 1.00 1.29 H new ATOM 0 HA2 GLY A 19 -5.337 0.940 1.513 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -4.238 -0.346 1.970 1.00 1.48 H new ATOM 82 N GLN A 20 -3.693 1.670 -0.185 1.00 1.50 N ATOM 83 CA GLN A 20 -3.097 2.211 -1.406 1.00 1.53 C ATOM 84 C GLN A 20 -1.621 1.821 -1.498 1.00 1.49 C ATOM 85 O GLN A 20 -0.918 1.800 -0.485 1.00 1.53 O ATOM 86 CB GLN A 20 -3.306 3.734 -1.471 1.00 1.50 C ATOM 87 CG GLN A 20 -4.796 4.133 -1.451 1.00 1.61 C ATOM 88 CD GLN A 20 -5.604 3.488 -2.581 1.00 2.60 C ATOM 89 OE1 GLN A 20 -5.091 3.184 -3.647 1.00 3.47 O ATOM 90 NE2 GLN A 20 -6.874 3.214 -2.388 1.00 3.13 N ATOM 0 H GLN A 20 -3.885 2.372 0.529 1.00 1.50 H new ATOM 0 HA GLN A 20 -3.596 1.779 -2.273 1.00 1.53 H new ATOM 0 HB2 GLN A 20 -2.798 4.202 -0.628 1.00 1.50 H new ATOM 0 HB3 GLN A 20 -2.843 4.122 -2.378 1.00 1.50 H new ATOM 0 HG2 GLN A 20 -5.230 3.847 -0.493 1.00 1.61 H new ATOM 0 HG3 GLN A 20 -4.877 5.217 -1.527 1.00 1.61 H new ATOM 0 HE21 GLN A 20 -7.320 3.460 -1.504 1.00 3.13 H new ATOM 0 HE22 GLN A 20 -7.414 2.755 -3.122 1.00 3.13 H new ATOM 99 N ARG A 21 -1.149 1.476 -2.701 1.00 1.52 N ATOM 100 CA ARG A 21 0.201 0.937 -2.860 1.00 1.58 C ATOM 101 C ARG A 21 1.262 1.989 -2.528 1.00 1.44 C ATOM 102 O ARG A 21 1.224 3.115 -3.022 1.00 1.44 O ATOM 103 CB ARG A 21 0.415 0.331 -4.258 1.00 1.88 C ATOM 104 CG ARG A 21 1.735 -0.452 -4.232 1.00 2.20 C ATOM 105 CD ARG A 21 2.036 -1.310 -5.462 1.00 2.55 C ATOM 106 NE ARG A 21 3.189 -2.163 -5.130 1.00 3.60 N ATOM 107 CZ ARG A 21 3.108 -3.265 -4.393 1.00 4.80 C ATOM 108 NH1 ARG A 21 2.026 -4.015 -4.361 1.00 5.25 N ATOM 109 NH2 ARG A 21 4.101 -3.613 -3.607 1.00 6.12 N ATOM 0 H ARG A 21 -1.678 1.560 -3.569 1.00 1.52 H new ATOM 0 HA ARG A 21 0.313 0.123 -2.143 1.00 1.58 H new ATOM 0 HB2 ARG A 21 -0.414 -0.326 -4.521 1.00 1.88 H new ATOM 0 HB3 ARG A 21 0.451 1.116 -5.013 1.00 1.88 H new ATOM 0 HG2 ARG A 21 2.552 0.258 -4.101 1.00 2.20 H new ATOM 0 HG3 ARG A 21 1.732 -1.099 -3.355 1.00 2.20 H new ATOM 0 HD2 ARG A 21 1.171 -1.919 -5.727 1.00 2.55 H new ATOM 0 HD3 ARG A 21 2.259 -0.681 -6.324 1.00 2.55 H new ATOM 0 HE ARG A 21 4.105 -1.891 -5.487 1.00 3.60 H new ATOM 0 HH11 ARG A 21 1.210 -3.757 -4.916 1.00 5.25 H new ATOM 0 HH12 ARG A 21 2.004 -4.854 -3.782 1.00 5.25 H new ATOM 0 HH21 ARG A 21 4.941 -3.036 -3.560 1.00 6.12 H new ATOM 0 HH22 ARG A 21 4.033 -4.460 -3.044 1.00 6.12 H new ATOM 123 N GLY A 22 2.266 1.583 -1.749 1.00 1.49 N ATOM 124 CA GLY A 22 3.378 2.440 -1.357 1.00 1.46 C ATOM 125 C GLY A 22 4.189 2.961 -2.541 1.00 1.41 C ATOM 126 O GLY A 22 4.370 2.289 -3.555 1.00 1.78 O ATOM 0 H GLY A 22 2.327 0.638 -1.370 1.00 1.49 H new ATOM 0 HA2 GLY A 22 2.992 3.287 -0.790 1.00 1.46 H new ATOM 0 HA3 GLY A 22 4.038 1.884 -0.691 1.00 1.46 H new ATOM 130 N VAL A 23 4.693 4.175 -2.370 1.00 1.18 N ATOM 131 CA VAL A 23 5.363 4.980 -3.399 1.00 1.25 C ATOM 132 C VAL A 23 6.687 4.334 -3.805 1.00 1.17 C ATOM 133 O VAL A 23 7.568 4.180 -2.965 1.00 1.50 O ATOM 134 CB VAL A 23 5.624 6.413 -2.889 1.00 1.49 C ATOM 135 CG1 VAL A 23 6.060 7.322 -4.045 1.00 1.99 C ATOM 136 CG2 VAL A 23 4.407 7.000 -2.155 1.00 2.22 C ATOM 0 H VAL A 23 4.647 4.654 -1.471 1.00 1.18 H new ATOM 0 HA VAL A 23 4.706 5.028 -4.267 1.00 1.25 H new ATOM 0 HB VAL A 23 6.434 6.358 -2.162 1.00 1.49 H new ATOM 0 HG11 VAL A 23 6.240 8.329 -3.668 1.00 1.99 H new ATOM 0 HG12 VAL A 23 6.976 6.932 -4.489 1.00 1.99 H new ATOM 0 HG13 VAL A 23 5.275 7.352 -4.800 1.00 1.99 H new ATOM 0 HG21 VAL A 23 4.639 8.009 -1.815 1.00 2.22 H new ATOM 0 HG22 VAL A 23 3.554 7.033 -2.833 1.00 2.22 H new ATOM 0 HG23 VAL A 23 4.164 6.375 -1.296 1.00 2.22 H new ATOM 146 N VAL A 24 6.826 3.955 -5.076 1.00 1.25 N ATOM 147 CA VAL A 24 7.942 3.132 -5.602 1.00 1.25 C ATOM 148 C VAL A 24 9.332 3.558 -5.107 1.00 1.08 C ATOM 149 O VAL A 24 9.600 4.746 -4.933 1.00 1.33 O ATOM 150 CB VAL A 24 7.953 3.043 -7.147 1.00 1.72 C ATOM 151 CG1 VAL A 24 6.713 2.264 -7.620 1.00 2.55 C ATOM 152 CG2 VAL A 24 8.007 4.418 -7.834 1.00 1.98 C ATOM 0 H VAL A 24 6.152 4.214 -5.797 1.00 1.25 H new ATOM 0 HA VAL A 24 7.738 2.143 -5.192 1.00 1.25 H new ATOM 0 HB VAL A 24 8.866 2.520 -7.434 1.00 1.72 H new ATOM 0 HG11 VAL A 24 6.717 2.199 -8.708 1.00 2.55 H new ATOM 0 HG12 VAL A 24 6.731 1.260 -7.197 1.00 2.55 H new ATOM 0 HG13 VAL A 24 5.811 2.781 -7.291 1.00 2.55 H new ATOM 0 HG21 VAL A 24 8.012 4.284 -8.916 1.00 1.98 H new ATOM 0 HG22 VAL A 24 7.134 5.004 -7.545 1.00 1.98 H new ATOM 0 HG23 VAL A 24 8.913 4.942 -7.529 1.00 1.98 H new ATOM 162 N GLY A 25 10.219 2.584 -4.875 1.00 0.98 N ATOM 163 CA GLY A 25 11.653 2.856 -4.708 1.00 1.03 C ATOM 164 C GLY A 25 12.335 3.167 -6.045 1.00 1.26 C ATOM 165 O GLY A 25 11.712 3.111 -7.105 1.00 1.68 O ATOM 0 H GLY A 25 9.969 1.598 -4.798 1.00 0.98 H new ATOM 0 HA2 GLY A 25 11.786 3.697 -4.028 1.00 1.03 H new ATOM 0 HA3 GLY A 25 12.135 1.994 -4.247 1.00 1.03 H new ATOM 169 N LEU A 26 13.611 3.547 -5.978 1.00 1.41 N ATOM 170 CA LEU A 26 14.477 3.810 -7.130 1.00 1.86 C ATOM 171 C LEU A 26 15.719 2.903 -7.071 1.00 1.60 C ATOM 172 O LEU A 26 16.051 2.431 -5.984 1.00 1.18 O ATOM 173 CB LEU A 26 14.925 5.286 -7.119 1.00 2.56 C ATOM 174 CG LEU A 26 13.858 6.304 -7.558 1.00 3.02 C ATOM 175 CD1 LEU A 26 12.829 6.624 -6.464 1.00 3.19 C ATOM 176 CD2 LEU A 26 14.551 7.613 -7.955 1.00 3.45 C ATOM 0 H LEU A 26 14.089 3.686 -5.087 1.00 1.41 H new ATOM 0 HA LEU A 26 13.921 3.603 -8.044 1.00 1.86 H new ATOM 0 HB2 LEU A 26 15.253 5.541 -6.111 1.00 2.56 H new ATOM 0 HB3 LEU A 26 15.792 5.390 -7.772 1.00 2.56 H new ATOM 0 HG LEU A 26 13.321 5.852 -8.392 1.00 3.02 H new ATOM 0 HD11 LEU A 26 12.108 7.348 -6.843 1.00 3.19 H new ATOM 0 HD12 LEU A 26 12.309 5.711 -6.176 1.00 3.19 H new ATOM 0 HD13 LEU A 26 13.339 7.041 -5.595 1.00 3.19 H new ATOM 0 HD21 LEU A 26 13.802 8.341 -8.268 1.00 3.45 H new ATOM 0 HD22 LEU A 26 15.104 8.005 -7.102 1.00 3.45 H new ATOM 0 HD23 LEU A 26 15.240 7.425 -8.778 1.00 3.45 H new ATOM 188 N PRO A 27 16.428 2.687 -8.192 1.00 2.02 N ATOM 189 CA PRO A 27 17.826 2.269 -8.177 1.00 2.08 C ATOM 190 C PRO A 27 18.712 3.475 -7.825 1.00 2.49 C ATOM 191 O PRO A 27 18.228 4.458 -7.255 1.00 2.68 O ATOM 192 CB PRO A 27 18.051 1.729 -9.595 1.00 2.65 C ATOM 193 CG PRO A 27 17.203 2.666 -10.451 1.00 3.08 C ATOM 194 CD PRO A 27 16.000 2.967 -9.557 1.00 2.65 C ATOM 0 HA PRO A 27 18.074 1.512 -7.433 1.00 2.08 H new ATOM 0 HB2 PRO A 27 19.103 1.763 -9.879 1.00 2.65 H new ATOM 0 HB3 PRO A 27 17.729 0.692 -9.689 1.00 2.65 H new ATOM 0 HG2 PRO A 27 17.747 3.574 -10.713 1.00 3.08 H new ATOM 0 HG3 PRO A 27 16.901 2.194 -11.386 1.00 3.08 H new ATOM 0 HD2 PRO A 27 15.687 4.006 -9.662 1.00 2.65 H new ATOM 0 HD3 PRO A 27 15.146 2.348 -9.832 1.00 2.65 H new ATOM 202 N GLY A 28 19.995 3.411 -8.192 1.00 2.85 N ATOM 203 CA GLY A 28 20.698 4.615 -8.670 1.00 3.81 C ATOM 204 C GLY A 28 20.145 5.127 -10.005 1.00 4.73 C ATOM 205 O GLY A 28 20.223 4.350 -10.982 1.00 5.09 O ATOM 206 OXT GLY A 28 19.652 6.276 -10.043 1.00 5.32 O ATOM 0 H GLY A 28 20.561 2.563 -8.171 1.00 2.85 H new ATOM 0 HA2 GLY A 28 20.615 5.402 -7.920 1.00 3.81 H new ATOM 0 HA3 GLY A 28 21.759 4.392 -8.782 1.00 3.81 H new ATOM 211 N PRO B 12 -22.492 -3.111 8.444 1.00 3.24 N ATOM 212 CA PRO B 12 -21.821 -2.647 7.196 1.00 2.40 C ATOM 213 C PRO B 12 -20.588 -3.519 6.936 1.00 1.79 C ATOM 214 O PRO B 12 -20.410 -4.508 7.645 1.00 1.66 O ATOM 215 CB PRO B 12 -21.463 -1.160 7.406 1.00 2.26 C ATOM 216 CG PRO B 12 -21.365 -1.034 8.926 1.00 2.28 C ATOM 217 CD PRO B 12 -22.498 -1.956 9.365 1.00 2.93 C ATOM 0 HA PRO B 12 -22.461 -2.738 6.319 1.00 2.40 H new ATOM 0 HB2 PRO B 12 -20.523 -0.900 6.919 1.00 2.26 H new ATOM 0 HB3 PRO B 12 -22.228 -0.500 6.996 1.00 2.26 H new ATOM 0 HG2 PRO B 12 -20.397 -1.360 9.306 1.00 2.28 H new ATOM 0 HG3 PRO B 12 -21.512 -0.009 9.266 1.00 2.28 H new ATOM 0 HD2 PRO B 12 -22.353 -2.282 10.395 1.00 2.93 H new ATOM 0 HD3 PRO B 12 -23.455 -1.437 9.327 1.00 2.93 H new ATOM 225 N GLY B 13 -19.737 -3.161 5.970 1.00 1.64 N ATOM 226 CA GLY B 13 -18.391 -3.736 5.878 1.00 1.50 C ATOM 227 C GLY B 13 -17.471 -3.198 6.994 1.00 1.58 C ATOM 228 O GLY B 13 -17.603 -2.027 7.357 1.00 1.81 O ATOM 0 H GLY B 13 -19.954 -2.479 5.243 1.00 1.64 H new ATOM 0 HA2 GLY B 13 -18.452 -4.822 5.947 1.00 1.50 H new ATOM 0 HA3 GLY B 13 -17.960 -3.502 4.905 1.00 1.50 H new ATOM 232 N PRO B 14 -16.548 -4.015 7.532 1.00 1.60 N ATOM 233 CA PRO B 14 -15.404 -3.569 8.327 1.00 1.70 C ATOM 234 C PRO B 14 -14.309 -2.996 7.406 1.00 1.52 C ATOM 235 O PRO B 14 -14.507 -2.895 6.203 1.00 2.52 O ATOM 236 CB PRO B 14 -14.943 -4.827 9.072 1.00 2.01 C ATOM 237 CG PRO B 14 -15.222 -5.925 8.049 1.00 1.97 C ATOM 238 CD PRO B 14 -16.535 -5.462 7.411 1.00 1.77 C ATOM 0 HA PRO B 14 -15.648 -2.767 9.024 1.00 1.70 H new ATOM 0 HB2 PRO B 14 -13.888 -4.778 9.340 1.00 2.01 H new ATOM 0 HB3 PRO B 14 -15.500 -4.980 9.996 1.00 2.01 H new ATOM 0 HG2 PRO B 14 -14.421 -6.007 7.314 1.00 1.97 H new ATOM 0 HG3 PRO B 14 -15.323 -6.902 8.521 1.00 1.97 H new ATOM 0 HD2 PRO B 14 -16.590 -5.767 6.366 1.00 1.77 H new ATOM 0 HD3 PRO B 14 -17.393 -5.904 7.918 1.00 1.77 H new ATOM 246 N GLN B 15 -13.156 -2.613 7.963 1.00 1.11 N ATOM 247 CA GLN B 15 -12.047 -1.957 7.255 1.00 0.95 C ATOM 248 C GLN B 15 -11.397 -2.760 6.105 1.00 0.88 C ATOM 249 O GLN B 15 -11.712 -3.922 5.854 1.00 1.21 O ATOM 250 CB GLN B 15 -11.011 -1.523 8.305 1.00 1.25 C ATOM 251 CG GLN B 15 -10.178 -0.305 7.863 1.00 1.62 C ATOM 252 CD GLN B 15 -10.212 0.770 8.937 1.00 2.93 C ATOM 253 OE1 GLN B 15 -11.015 1.684 8.909 1.00 4.16 O ATOM 254 NE2 GLN B 15 -9.430 0.637 9.981 1.00 3.69 N ATOM 0 H GLN B 15 -12.960 -2.755 8.954 1.00 1.11 H new ATOM 0 HA GLN B 15 -12.472 -1.102 6.729 1.00 0.95 H new ATOM 0 HB2 GLN B 15 -11.524 -1.286 9.237 1.00 1.25 H new ATOM 0 HB3 GLN B 15 -10.341 -2.358 8.513 1.00 1.25 H new ATOM 0 HG2 GLN B 15 -9.148 -0.608 7.674 1.00 1.62 H new ATOM 0 HG3 GLN B 15 -10.570 0.093 6.927 1.00 1.62 H new ATOM 0 HE21 GLN B 15 -8.753 -0.125 10.017 1.00 3.69 H new ATOM 0 HE22 GLN B 15 -9.499 1.295 10.757 1.00 3.69 H new ATOM 263 N GLY B 16 -10.480 -2.117 5.371 1.00 0.82 N ATOM 264 CA GLY B 16 -9.866 -2.695 4.171 1.00 0.86 C ATOM 265 C GLY B 16 -8.594 -3.488 4.455 1.00 1.09 C ATOM 266 O GLY B 16 -7.867 -3.216 5.413 1.00 1.18 O ATOM 0 H GLY B 16 -10.143 -1.180 5.594 1.00 0.82 H new ATOM 0 HA2 GLY B 16 -10.589 -3.348 3.682 1.00 0.86 H new ATOM 0 HA3 GLY B 16 -9.635 -1.893 3.470 1.00 0.86 H new ATOM 270 N ILE B 17 -8.295 -4.440 3.569 1.00 1.26 N ATOM 271 CA ILE B 17 -7.000 -5.141 3.524 1.00 1.45 C ATOM 272 C ILE B 17 -5.897 -4.103 3.270 1.00 1.47 C ATOM 273 O ILE B 17 -6.070 -3.234 2.419 1.00 1.45 O ATOM 274 CB ILE B 17 -7.020 -6.241 2.432 1.00 1.56 C ATOM 275 CG1 ILE B 17 -8.157 -7.262 2.688 1.00 2.26 C ATOM 276 CG2 ILE B 17 -5.657 -6.960 2.360 1.00 1.87 C ATOM 277 CD1 ILE B 17 -8.363 -8.271 1.551 1.00 3.08 C ATOM 0 H ILE B 17 -8.950 -4.753 2.852 1.00 1.26 H new ATOM 0 HA ILE B 17 -6.804 -5.641 4.473 1.00 1.45 H new ATOM 0 HB ILE B 17 -7.209 -5.757 1.474 1.00 1.56 H new ATOM 0 HG12 ILE B 17 -7.941 -7.806 3.607 1.00 2.26 H new ATOM 0 HG13 ILE B 17 -9.088 -6.719 2.850 1.00 2.26 H new ATOM 0 HG21 ILE B 17 -5.691 -7.728 1.588 1.00 1.87 H new ATOM 0 HG22 ILE B 17 -4.877 -6.238 2.119 1.00 1.87 H new ATOM 0 HG23 ILE B 17 -5.438 -7.422 3.322 1.00 1.87 H new ATOM 0 HD11 ILE B 17 -9.176 -8.949 1.809 1.00 3.08 H new ATOM 0 HD12 ILE B 17 -8.612 -7.739 0.633 1.00 3.08 H new ATOM 0 HD13 ILE B 17 -7.447 -8.843 1.402 1.00 3.08 H new ATOM 289 N ALA B 18 -4.790 -4.154 4.012 1.00 1.55 N ATOM 290 CA ALA B 18 -3.705 -3.178 3.877 1.00 1.57 C ATOM 291 C ALA B 18 -2.867 -3.390 2.598 1.00 1.67 C ATOM 292 O ALA B 18 -2.728 -4.510 2.105 1.00 1.77 O ATOM 293 CB ALA B 18 -2.854 -3.221 5.155 1.00 1.65 C ATOM 0 H ALA B 18 -4.619 -4.868 4.720 1.00 1.55 H new ATOM 0 HA ALA B 18 -4.132 -2.182 3.762 1.00 1.57 H new ATOM 0 HB1 ALA B 18 -2.040 -2.501 5.074 1.00 1.65 H new ATOM 0 HB2 ALA B 18 -3.476 -2.971 6.015 1.00 1.65 H new ATOM 0 HB3 ALA B 18 -2.442 -4.222 5.284 1.00 1.65 H new ATOM 299 N GLY B 19 -2.276 -2.309 2.085 1.00 1.69 N ATOM 300 CA GLY B 19 -1.278 -2.350 1.018 1.00 1.94 C ATOM 301 C GLY B 19 0.116 -2.623 1.582 1.00 2.02 C ATOM 302 O GLY B 19 0.294 -2.953 2.754 1.00 2.50 O ATOM 0 H GLY B 19 -2.483 -1.363 2.407 1.00 1.69 H new ATOM 0 HA2 GLY B 19 -1.541 -3.125 0.299 1.00 1.94 H new ATOM 0 HA3 GLY B 19 -1.277 -1.402 0.479 1.00 1.94 H new ATOM 306 N GLN B 20 1.146 -2.461 0.751 1.00 1.95 N ATOM 307 CA GLN B 20 2.532 -2.503 1.216 1.00 2.30 C ATOM 308 C GLN B 20 3.451 -1.593 0.387 1.00 1.88 C ATOM 309 O GLN B 20 3.005 -0.927 -0.546 1.00 1.73 O ATOM 310 CB GLN B 20 3.026 -3.954 1.399 1.00 3.46 C ATOM 311 CG GLN B 20 3.415 -4.763 0.148 1.00 3.66 C ATOM 312 CD GLN B 20 2.275 -5.270 -0.740 1.00 3.53 C ATOM 313 OE1 GLN B 20 2.426 -5.328 -1.953 1.00 3.82 O ATOM 314 NE2 GLN B 20 1.134 -5.690 -0.223 1.00 3.67 N ATOM 0 H GLN B 20 1.046 -2.299 -0.251 1.00 1.95 H new ATOM 0 HA GLN B 20 2.572 -2.071 2.216 1.00 2.30 H new ATOM 0 HB2 GLN B 20 3.893 -3.928 2.059 1.00 3.46 H new ATOM 0 HB3 GLN B 20 2.245 -4.506 1.921 1.00 3.46 H new ATOM 0 HG2 GLN B 20 4.070 -4.144 -0.464 1.00 3.66 H new ATOM 0 HG3 GLN B 20 4.000 -5.624 0.471 1.00 3.66 H new ATOM 0 HE21 GLN B 20 0.986 -5.651 0.785 1.00 3.67 H new ATOM 0 HE22 GLN B 20 0.401 -6.053 -0.832 1.00 3.67 H new ATOM 323 N ARG B 21 4.727 -1.504 0.787 1.00 1.88 N ATOM 324 CA ARG B 21 5.689 -0.483 0.357 1.00 1.78 C ATOM 325 C ARG B 21 5.959 -0.438 -1.158 1.00 1.74 C ATOM 326 O ARG B 21 5.788 -1.434 -1.870 1.00 1.72 O ATOM 327 CB ARG B 21 6.999 -0.693 1.150 1.00 1.88 C ATOM 328 CG ARG B 21 7.623 0.635 1.581 1.00 2.76 C ATOM 329 CD ARG B 21 8.606 0.464 2.741 1.00 3.12 C ATOM 330 NE ARG B 21 7.893 0.372 4.025 1.00 4.05 N ATOM 331 CZ ARG B 21 8.433 0.151 5.215 1.00 4.82 C ATOM 332 NH1 ARG B 21 9.716 -0.122 5.376 1.00 5.00 N ATOM 333 NH2 ARG B 21 7.639 0.214 6.260 1.00 6.03 N ATOM 0 H ARG B 21 5.132 -2.169 1.446 1.00 1.88 H new ATOM 0 HA ARG B 21 5.244 0.489 0.572 1.00 1.78 H new ATOM 0 HB2 ARG B 21 6.797 -1.302 2.031 1.00 1.88 H new ATOM 0 HB3 ARG B 21 7.710 -1.246 0.537 1.00 1.88 H new ATOM 0 HG2 ARG B 21 8.140 1.084 0.733 1.00 2.76 H new ATOM 0 HG3 ARG B 21 6.834 1.327 1.875 1.00 2.76 H new ATOM 0 HD2 ARG B 21 9.203 -0.435 2.587 1.00 3.12 H new ATOM 0 HD3 ARG B 21 9.297 1.306 2.764 1.00 3.12 H new ATOM 0 HE ARG B 21 6.880 0.490 3.996 1.00 4.05 H new ATOM 0 HH11 ARG B 21 10.333 -0.169 4.565 1.00 5.00 H new ATOM 0 HH12 ARG B 21 10.089 -0.285 6.311 1.00 5.00 H new ATOM 0 HH21 ARG B 21 6.649 0.426 6.136 1.00 6.03 H new ATOM 0 HH22 ARG B 21 8.013 0.051 7.195 1.00 6.03 H new ATOM 347 N GLY B 22 6.470 0.703 -1.635 1.00 1.87 N ATOM 348 CA GLY B 22 6.975 0.834 -3.004 1.00 2.05 C ATOM 349 C GLY B 22 8.181 -0.048 -3.311 1.00 1.92 C ATOM 350 O GLY B 22 8.905 -0.471 -2.411 1.00 2.42 O ATOM 0 H GLY B 22 6.544 1.558 -1.084 1.00 1.87 H new ATOM 0 HA2 GLY B 22 6.173 0.589 -3.700 1.00 2.05 H new ATOM 0 HA3 GLY B 22 7.245 1.875 -3.182 1.00 2.05 H new ATOM 354 N VAL B 23 8.389 -0.317 -4.601 1.00 1.62 N ATOM 355 CA VAL B 23 9.295 -1.369 -5.079 1.00 1.70 C ATOM 356 C VAL B 23 10.734 -0.875 -5.183 1.00 1.24 C ATOM 357 O VAL B 23 11.009 0.088 -5.885 1.00 1.35 O ATOM 358 CB VAL B 23 8.817 -1.986 -6.415 1.00 2.38 C ATOM 359 CG1 VAL B 23 9.695 -3.176 -6.828 1.00 2.93 C ATOM 360 CG2 VAL B 23 7.354 -2.462 -6.304 1.00 3.41 C ATOM 0 H VAL B 23 7.929 0.194 -5.354 1.00 1.62 H new ATOM 0 HA VAL B 23 9.273 -2.161 -4.331 1.00 1.70 H new ATOM 0 HB VAL B 23 8.894 -1.207 -7.173 1.00 2.38 H new ATOM 0 HG11 VAL B 23 9.332 -3.586 -7.770 1.00 2.93 H new ATOM 0 HG12 VAL B 23 10.726 -2.843 -6.950 1.00 2.93 H new ATOM 0 HG13 VAL B 23 9.652 -3.945 -6.057 1.00 2.93 H new ATOM 0 HG21 VAL B 23 7.038 -2.892 -7.254 1.00 3.41 H new ATOM 0 HG22 VAL B 23 7.275 -3.216 -5.520 1.00 3.41 H new ATOM 0 HG23 VAL B 23 6.713 -1.615 -6.059 1.00 3.41 H new ATOM 370 N VAL B 24 11.623 -1.546 -4.454 1.00 1.44 N ATOM 371 CA VAL B 24 13.025 -1.162 -4.225 1.00 1.27 C ATOM 372 C VAL B 24 13.909 -1.271 -5.479 1.00 1.14 C ATOM 373 O VAL B 24 13.598 -2.050 -6.378 1.00 1.46 O ATOM 374 CB VAL B 24 13.647 -1.984 -3.069 1.00 1.87 C ATOM 375 CG1 VAL B 24 12.740 -1.950 -1.822 1.00 3.01 C ATOM 376 CG2 VAL B 24 13.897 -3.461 -3.425 1.00 2.34 C ATOM 0 H VAL B 24 11.379 -2.416 -3.981 1.00 1.44 H new ATOM 0 HA VAL B 24 12.996 -0.108 -3.951 1.00 1.27 H new ATOM 0 HB VAL B 24 14.609 -1.511 -2.872 1.00 1.87 H new ATOM 0 HG11 VAL B 24 13.197 -2.534 -1.023 1.00 3.01 H new ATOM 0 HG12 VAL B 24 12.615 -0.919 -1.491 1.00 3.01 H new ATOM 0 HG13 VAL B 24 11.766 -2.373 -2.069 1.00 3.01 H new ATOM 0 HG21 VAL B 24 14.334 -3.973 -2.567 1.00 2.34 H new ATOM 0 HG22 VAL B 24 12.952 -3.936 -3.689 1.00 2.34 H new ATOM 0 HG23 VAL B 24 14.582 -3.521 -4.271 1.00 2.34 H new ATOM 386 N GLY B 25 15.017 -0.520 -5.514 1.00 1.11 N ATOM 387 CA GLY B 25 16.102 -0.695 -6.489 1.00 1.41 C ATOM 388 C GLY B 25 17.345 -1.332 -5.870 1.00 1.50 C ATOM 389 O GLY B 25 17.220 -2.252 -5.064 1.00 2.04 O ATOM 0 H GLY B 25 15.188 0.239 -4.855 1.00 1.11 H new ATOM 0 HA2 GLY B 25 15.750 -1.317 -7.312 1.00 1.41 H new ATOM 0 HA3 GLY B 25 16.366 0.274 -6.912 1.00 1.41 H new ATOM 393 N LEU B 26 18.540 -0.896 -6.290 1.00 1.41 N ATOM 394 CA LEU B 26 19.791 -1.646 -6.176 1.00 1.78 C ATOM 395 C LEU B 26 21.010 -0.791 -6.590 1.00 1.59 C ATOM 396 O LEU B 26 20.822 0.212 -7.298 1.00 1.67 O ATOM 397 CB LEU B 26 19.717 -2.967 -6.995 1.00 2.67 C ATOM 398 CG LEU B 26 19.791 -2.853 -8.538 1.00 3.06 C ATOM 399 CD1 LEU B 26 19.966 -4.258 -9.138 1.00 4.34 C ATOM 400 CD2 LEU B 26 18.540 -2.217 -9.162 1.00 2.86 C ATOM 0 H LEU B 26 18.663 0.015 -6.731 1.00 1.41 H new ATOM 0 HA LEU B 26 19.928 -1.907 -5.127 1.00 1.78 H new ATOM 0 HB2 LEU B 26 20.530 -3.614 -6.665 1.00 2.67 H new ATOM 0 HB3 LEU B 26 18.785 -3.471 -6.739 1.00 2.67 H new ATOM 0 HG LEU B 26 20.638 -2.205 -8.764 1.00 3.06 H new ATOM 0 HD11 LEU B 26 20.019 -4.186 -10.224 1.00 4.34 H new ATOM 0 HD12 LEU B 26 20.886 -4.704 -8.759 1.00 4.34 H new ATOM 0 HD13 LEU B 26 19.118 -4.882 -8.857 1.00 4.34 H new ATOM 0 HD21 LEU B 26 18.658 -2.168 -10.244 1.00 2.86 H new ATOM 0 HD22 LEU B 26 17.665 -2.821 -8.920 1.00 2.86 H new ATOM 0 HD23 LEU B 26 18.407 -1.211 -8.765 1.00 2.86 H new ATOM 412 N PRO B 27 22.222 -1.198 -6.161 1.00 1.77 N ATOM 413 CA PRO B 27 23.491 -0.880 -6.817 1.00 1.95 C ATOM 414 C PRO B 27 23.805 -1.843 -7.990 1.00 2.64 C ATOM 415 O PRO B 27 23.123 -2.890 -8.104 1.00 3.02 O ATOM 416 CB PRO B 27 24.531 -1.044 -5.707 1.00 2.00 C ATOM 417 CG PRO B 27 24.008 -2.284 -4.983 1.00 2.40 C ATOM 418 CD PRO B 27 22.488 -2.127 -5.065 1.00 2.25 C ATOM 0 HA PRO B 27 23.475 0.117 -7.257 1.00 1.95 H new ATOM 0 HB2 PRO B 27 25.535 -1.193 -6.104 1.00 2.00 H new ATOM 0 HB3 PRO B 27 24.573 -0.174 -5.052 1.00 2.00 H new ATOM 0 HG2 PRO B 27 24.344 -3.202 -5.465 1.00 2.40 H new ATOM 0 HG3 PRO B 27 24.353 -2.322 -3.950 1.00 2.40 H new ATOM 0 HD2 PRO B 27 22.009 -3.089 -5.248 1.00 2.25 H new ATOM 0 HD3 PRO B 27 22.087 -1.744 -4.127 1.00 2.25 H new ATOM 427 N PRO C 11 -22.632 1.709 3.794 1.00 2.50 N ATOM 428 CA PRO C 11 -21.432 1.384 2.979 1.00 2.13 C ATOM 429 C PRO C 11 -21.023 -0.093 3.156 1.00 1.83 C ATOM 430 O PRO C 11 -21.503 -0.746 4.097 1.00 1.93 O ATOM 431 CB PRO C 11 -20.307 2.333 3.436 1.00 1.97 C ATOM 432 CG PRO C 11 -20.669 2.624 4.891 1.00 2.04 C ATOM 433 CD PRO C 11 -22.192 2.701 4.803 1.00 2.48 C ATOM 0 HA PRO C 11 -21.640 1.520 1.918 1.00 2.13 H new ATOM 0 HB2 PRO C 11 -19.326 1.866 3.350 1.00 1.97 H new ATOM 0 HB3 PRO C 11 -20.280 3.244 2.837 1.00 1.97 H new ATOM 0 HG2 PRO C 11 -20.334 1.835 5.565 1.00 2.04 H new ATOM 0 HG3 PRO C 11 -20.229 3.555 5.247 1.00 2.04 H new ATOM 0 HD2 PRO C 11 -22.643 2.488 5.772 1.00 2.48 H new ATOM 0 HD3 PRO C 11 -22.509 3.704 4.518 1.00 2.48 H new ATOM 443 N PRO C 12 -20.106 -0.599 2.310 1.00 1.66 N ATOM 444 CA PRO C 12 -19.230 -1.700 2.679 1.00 1.56 C ATOM 445 C PRO C 12 -18.278 -1.168 3.769 1.00 1.31 C ATOM 446 O PRO C 12 -18.745 -0.547 4.726 1.00 1.31 O ATOM 447 CB PRO C 12 -18.584 -2.113 1.354 1.00 1.65 C ATOM 448 CG PRO C 12 -18.407 -0.782 0.628 1.00 1.58 C ATOM 449 CD PRO C 12 -19.662 -0.011 1.045 1.00 1.72 C ATOM 0 HA PRO C 12 -19.694 -2.584 3.117 1.00 1.56 H new ATOM 0 HB2 PRO C 12 -17.630 -2.617 1.510 1.00 1.65 H new ATOM 0 HB3 PRO C 12 -19.219 -2.798 0.792 1.00 1.65 H new ATOM 0 HG2 PRO C 12 -17.495 -0.270 0.935 1.00 1.58 H new ATOM 0 HG3 PRO C 12 -18.351 -0.913 -0.453 1.00 1.58 H new ATOM 0 HD2 PRO C 12 -19.444 1.050 1.165 1.00 1.72 H new ATOM 0 HD3 PRO C 12 -20.439 -0.093 0.285 1.00 1.72 H new ATOM 457 N GLY C 13 -16.967 -1.381 3.658 1.00 1.24 N ATOM 458 CA GLY C 13 -15.997 -0.725 4.533 1.00 1.14 C ATOM 459 C GLY C 13 -15.556 0.652 4.017 1.00 1.10 C ATOM 460 O GLY C 13 -16.000 1.091 2.952 1.00 1.38 O ATOM 0 H GLY C 13 -16.551 -2.006 2.967 1.00 1.24 H new ATOM 0 HA2 GLY C 13 -16.431 -0.612 5.527 1.00 1.14 H new ATOM 0 HA3 GLY C 13 -15.121 -1.365 4.638 1.00 1.14 H new ATOM 464 N PRO C 14 -14.660 1.316 4.767 1.00 0.99 N ATOM 465 CA PRO C 14 -13.840 2.424 4.298 1.00 1.10 C ATOM 466 C PRO C 14 -12.655 1.881 3.469 1.00 1.27 C ATOM 467 O PRO C 14 -12.852 1.397 2.359 1.00 2.59 O ATOM 468 CB PRO C 14 -13.464 3.187 5.578 1.00 1.35 C ATOM 469 CG PRO C 14 -13.350 2.074 6.621 1.00 1.32 C ATOM 470 CD PRO C 14 -14.443 1.095 6.192 1.00 1.11 C ATOM 0 HA PRO C 14 -14.338 3.108 3.611 1.00 1.10 H new ATOM 0 HB2 PRO C 14 -12.526 3.730 5.463 1.00 1.35 H new ATOM 0 HB3 PRO C 14 -14.225 3.919 5.850 1.00 1.35 H new ATOM 0 HG2 PRO C 14 -12.364 1.609 6.611 1.00 1.32 H new ATOM 0 HG3 PRO C 14 -13.516 2.448 7.631 1.00 1.32 H new ATOM 0 HD2 PRO C 14 -14.139 0.066 6.383 1.00 1.11 H new ATOM 0 HD3 PRO C 14 -15.360 1.266 6.755 1.00 1.11 H new ATOM 478 N GLN C 15 -11.419 1.962 3.973 1.00 1.33 N ATOM 479 CA GLN C 15 -10.161 1.911 3.257 1.00 1.24 C ATOM 480 C GLN C 15 -9.133 1.220 4.168 1.00 1.24 C ATOM 481 O GLN C 15 -9.032 1.544 5.349 1.00 1.58 O ATOM 482 CB GLN C 15 -9.801 3.392 2.980 1.00 1.31 C ATOM 483 CG GLN C 15 -8.369 3.698 2.524 1.00 1.45 C ATOM 484 CD GLN C 15 -8.048 3.054 1.196 1.00 1.69 C ATOM 485 OE1 GLN C 15 -8.136 3.633 0.129 1.00 1.89 O ATOM 486 NE2 GLN C 15 -7.706 1.797 1.234 1.00 1.88 N ATOM 0 H GLN C 15 -11.272 2.074 4.976 1.00 1.33 H new ATOM 0 HA GLN C 15 -10.194 1.353 2.321 1.00 1.24 H new ATOM 0 HB2 GLN C 15 -10.484 3.768 2.218 1.00 1.31 H new ATOM 0 HB3 GLN C 15 -9.993 3.961 3.890 1.00 1.31 H new ATOM 0 HG2 GLN C 15 -8.237 4.777 2.445 1.00 1.45 H new ATOM 0 HG3 GLN C 15 -7.665 3.345 3.278 1.00 1.45 H new ATOM 0 HE21 GLN C 15 -7.633 1.315 2.130 1.00 1.88 H new ATOM 0 HE22 GLN C 15 -7.511 1.295 0.368 1.00 1.88 H new ATOM 495 N GLY C 16 -8.354 0.281 3.624 1.00 1.23 N ATOM 496 CA GLY C 16 -7.195 -0.333 4.291 1.00 1.28 C ATOM 497 C GLY C 16 -5.969 0.585 4.367 1.00 1.39 C ATOM 498 O GLY C 16 -5.930 1.639 3.736 1.00 1.45 O ATOM 0 H GLY C 16 -8.513 -0.084 2.685 1.00 1.23 H new ATOM 0 HA2 GLY C 16 -7.482 -0.626 5.301 1.00 1.28 H new ATOM 0 HA3 GLY C 16 -6.922 -1.245 3.760 1.00 1.28 H new ATOM 502 N ILE C 17 -4.955 0.191 5.138 1.00 1.50 N ATOM 503 CA ILE C 17 -3.775 1.040 5.397 1.00 1.62 C ATOM 504 C ILE C 17 -2.868 1.123 4.161 1.00 1.57 C ATOM 505 O ILE C 17 -2.508 0.102 3.581 1.00 1.66 O ATOM 506 CB ILE C 17 -2.993 0.561 6.642 1.00 1.76 C ATOM 507 CG1 ILE C 17 -3.911 0.516 7.889 1.00 1.86 C ATOM 508 CG2 ILE C 17 -1.780 1.483 6.872 1.00 1.88 C ATOM 509 CD1 ILE C 17 -3.244 -0.041 9.153 1.00 2.94 C ATOM 0 H ILE C 17 -4.921 -0.717 5.601 1.00 1.50 H new ATOM 0 HA ILE C 17 -4.135 2.047 5.609 1.00 1.62 H new ATOM 0 HB ILE C 17 -2.634 -0.454 6.470 1.00 1.76 H new ATOM 0 HG12 ILE C 17 -4.269 1.524 8.097 1.00 1.86 H new ATOM 0 HG13 ILE C 17 -4.786 -0.091 7.658 1.00 1.86 H new ATOM 0 HG21 ILE C 17 -1.228 1.146 7.750 1.00 1.88 H new ATOM 0 HG22 ILE C 17 -1.128 1.451 5.999 1.00 1.88 H new ATOM 0 HG23 ILE C 17 -2.125 2.505 7.030 1.00 1.88 H new ATOM 0 HD11 ILE C 17 -3.960 -0.035 9.975 1.00 2.94 H new ATOM 0 HD12 ILE C 17 -2.911 -1.063 8.969 1.00 2.94 H new ATOM 0 HD13 ILE C 17 -2.386 0.578 9.415 1.00 2.94 H new ATOM 521 N ALA C 18 -2.465 2.337 3.780 1.00 1.52 N ATOM 522 CA ALA C 18 -1.575 2.587 2.646 1.00 1.48 C ATOM 523 C ALA C 18 -0.096 2.266 2.937 1.00 1.34 C ATOM 524 O ALA C 18 0.379 2.352 4.075 1.00 1.28 O ATOM 525 CB ALA C 18 -1.755 4.043 2.201 1.00 1.50 C ATOM 0 H ALA C 18 -2.754 3.189 4.260 1.00 1.52 H new ATOM 0 HA ALA C 18 -1.854 1.906 1.842 1.00 1.48 H new ATOM 0 HB1 ALA C 18 -1.099 4.249 1.355 1.00 1.50 H new ATOM 0 HB2 ALA C 18 -2.791 4.208 1.905 1.00 1.50 H new ATOM 0 HB3 ALA C 18 -1.503 4.709 3.026 1.00 1.50 H new ATOM 531 N GLY C 19 0.659 1.953 1.877 1.00 1.43 N ATOM 532 CA GLY C 19 2.093 1.662 1.929 1.00 1.47 C ATOM 533 C GLY C 19 2.953 2.927 1.921 1.00 1.18 C ATOM 534 O GLY C 19 2.524 4.010 1.534 1.00 1.17 O ATOM 0 H GLY C 19 0.276 1.894 0.933 1.00 1.43 H new ATOM 0 HA2 GLY C 19 2.310 1.086 2.828 1.00 1.47 H new ATOM 0 HA3 GLY C 19 2.364 1.038 1.077 1.00 1.47 H new ATOM 538 N GLN C 20 4.213 2.784 2.325 1.00 1.26 N ATOM 539 CA GLN C 20 5.170 3.893 2.421 1.00 1.22 C ATOM 540 C GLN C 20 6.140 3.899 1.219 1.00 1.13 C ATOM 541 O GLN C 20 6.015 3.088 0.295 1.00 1.08 O ATOM 542 CB GLN C 20 5.910 3.837 3.777 1.00 1.71 C ATOM 543 CG GLN C 20 4.992 3.665 5.010 1.00 1.99 C ATOM 544 CD GLN C 20 4.495 2.229 5.206 1.00 2.35 C ATOM 545 OE1 GLN C 20 5.238 1.267 5.024 1.00 3.12 O ATOM 546 NE2 GLN C 20 3.227 2.010 5.488 1.00 2.53 N ATOM 0 H GLN C 20 4.607 1.884 2.599 1.00 1.26 H new ATOM 0 HA GLN C 20 4.625 4.836 2.381 1.00 1.22 H new ATOM 0 HB2 GLN C 20 6.621 3.011 3.753 1.00 1.71 H new ATOM 0 HB3 GLN C 20 6.489 4.753 3.897 1.00 1.71 H new ATOM 0 HG2 GLN C 20 5.533 3.979 5.903 1.00 1.99 H new ATOM 0 HG3 GLN C 20 4.133 4.328 4.909 1.00 1.99 H new ATOM 0 HE21 GLN C 20 2.596 2.796 5.642 1.00 2.53 H new ATOM 0 HE22 GLN C 20 2.877 1.054 5.552 1.00 2.53 H new ATOM 555 N ARG C 21 7.121 4.809 1.223 1.00 1.23 N ATOM 556 CA ARG C 21 8.114 4.933 0.147 1.00 1.23 C ATOM 557 C ARG C 21 9.080 3.733 0.127 1.00 1.30 C ATOM 558 O ARG C 21 9.503 3.256 1.181 1.00 1.52 O ATOM 559 CB ARG C 21 8.843 6.285 0.267 1.00 1.48 C ATOM 560 CG ARG C 21 9.379 6.889 -1.045 1.00 1.99 C ATOM 561 CD ARG C 21 10.601 6.199 -1.664 1.00 1.69 C ATOM 562 NE ARG C 21 11.448 7.156 -2.395 1.00 2.55 N ATOM 563 CZ ARG C 21 11.196 7.732 -3.563 1.00 3.86 C ATOM 564 NH1 ARG C 21 10.202 7.371 -4.341 1.00 5.16 N ATOM 565 NH2 ARG C 21 11.971 8.709 -3.978 1.00 4.57 N ATOM 0 H ARG C 21 7.250 5.484 1.977 1.00 1.23 H new ATOM 0 HA ARG C 21 7.602 4.916 -0.815 1.00 1.23 H new ATOM 0 HB2 ARG C 21 8.160 7.003 0.721 1.00 1.48 H new ATOM 0 HB3 ARG C 21 9.680 6.163 0.955 1.00 1.48 H new ATOM 0 HG2 ARG C 21 8.573 6.880 -1.779 1.00 1.99 H new ATOM 0 HG3 ARG C 21 9.632 7.933 -0.862 1.00 1.99 H new ATOM 0 HD2 ARG C 21 11.186 5.719 -0.879 1.00 1.69 H new ATOM 0 HD3 ARG C 21 10.271 5.412 -2.342 1.00 1.69 H new ATOM 0 HE ARG C 21 12.332 7.405 -1.951 1.00 2.55 H new ATOM 0 HH11 ARG C 21 9.580 6.614 -4.056 1.00 5.16 H new ATOM 0 HH12 ARG C 21 10.052 7.847 -5.230 1.00 5.16 H new ATOM 0 HH21 ARG C 21 12.756 9.016 -3.404 1.00 4.57 H new ATOM 0 HH22 ARG C 21 11.788 9.160 -4.874 1.00 4.57 H new ATOM 579 N GLY C 22 9.440 3.259 -1.067 1.00 1.21 N ATOM 580 CA GLY C 22 10.359 2.135 -1.298 1.00 1.28 C ATOM 581 C GLY C 22 11.831 2.531 -1.192 1.00 1.49 C ATOM 582 O GLY C 22 12.188 3.682 -1.418 1.00 1.76 O ATOM 0 H GLY C 22 9.087 3.661 -1.936 1.00 1.21 H new ATOM 0 HA2 GLY C 22 10.148 1.347 -0.575 1.00 1.28 H new ATOM 0 HA3 GLY C 22 10.172 1.718 -2.288 1.00 1.28 H new ATOM 586 N VAL C 23 12.685 1.563 -0.868 1.00 1.64 N ATOM 587 CA VAL C 23 14.135 1.752 -0.698 1.00 1.91 C ATOM 588 C VAL C 23 14.796 2.175 -2.023 1.00 1.56 C ATOM 589 O VAL C 23 14.370 1.768 -3.102 1.00 1.14 O ATOM 590 CB VAL C 23 14.797 0.490 -0.091 1.00 2.22 C ATOM 591 CG1 VAL C 23 16.253 0.746 0.309 1.00 2.80 C ATOM 592 CG2 VAL C 23 14.036 0.009 1.164 1.00 2.76 C ATOM 0 H VAL C 23 12.387 0.600 -0.711 1.00 1.64 H new ATOM 0 HA VAL C 23 14.291 2.564 0.012 1.00 1.91 H new ATOM 0 HB VAL C 23 14.762 -0.274 -0.868 1.00 2.22 H new ATOM 0 HG11 VAL C 23 16.680 -0.164 0.730 1.00 2.80 H new ATOM 0 HG12 VAL C 23 16.825 1.042 -0.570 1.00 2.80 H new ATOM 0 HG13 VAL C 23 16.292 1.542 1.052 1.00 2.80 H new ATOM 0 HG21 VAL C 23 14.524 -0.878 1.568 1.00 2.76 H new ATOM 0 HG22 VAL C 23 14.038 0.798 1.916 1.00 2.76 H new ATOM 0 HG23 VAL C 23 13.008 -0.233 0.895 1.00 2.76 H new ATOM 602 N VAL C 24 15.814 3.029 -1.928 1.00 1.93 N ATOM 603 CA VAL C 24 16.541 3.657 -3.045 1.00 2.01 C ATOM 604 C VAL C 24 17.886 2.922 -3.264 1.00 1.91 C ATOM 605 O VAL C 24 18.279 2.127 -2.405 1.00 2.12 O ATOM 606 CB VAL C 24 16.693 5.169 -2.735 1.00 2.73 C ATOM 607 CG1 VAL C 24 17.547 5.966 -3.729 1.00 4.58 C ATOM 608 CG2 VAL C 24 15.296 5.835 -2.697 1.00 4.25 C ATOM 0 H VAL C 24 16.179 3.322 -1.021 1.00 1.93 H new ATOM 0 HA VAL C 24 15.996 3.572 -3.985 1.00 2.01 H new ATOM 0 HB VAL C 24 17.210 5.198 -1.776 1.00 2.73 H new ATOM 0 HG11 VAL C 24 17.587 7.010 -3.419 1.00 4.58 H new ATOM 0 HG12 VAL C 24 18.556 5.555 -3.753 1.00 4.58 H new ATOM 0 HG13 VAL C 24 17.105 5.900 -4.723 1.00 4.58 H new ATOM 0 HG21 VAL C 24 15.405 6.897 -2.479 1.00 4.25 H new ATOM 0 HG22 VAL C 24 14.808 5.711 -3.664 1.00 4.25 H new ATOM 0 HG23 VAL C 24 14.690 5.366 -1.922 1.00 4.25 H new ATOM 618 N GLY C 25 18.599 3.179 -4.372 1.00 1.97 N ATOM 619 CA GLY C 25 19.986 2.726 -4.589 1.00 2.02 C ATOM 620 C GLY C 25 20.991 3.254 -3.551 1.00 2.80 C ATOM 621 O GLY C 25 20.616 3.970 -2.619 1.00 3.43 O ATOM 0 H GLY C 25 18.224 3.715 -5.155 1.00 1.97 H new ATOM 0 HA2 GLY C 25 20.007 1.636 -4.577 1.00 2.02 H new ATOM 0 HA3 GLY C 25 20.308 3.040 -5.582 1.00 2.02 H new ATOM 625 N LEU C 26 22.252 2.823 -3.681 1.00 2.88 N ATOM 626 CA LEU C 26 23.318 3.026 -2.669 1.00 3.71 C ATOM 627 C LEU C 26 24.345 4.120 -3.025 1.00 4.45 C ATOM 628 O LEU C 26 24.724 4.198 -4.213 1.00 4.43 O ATOM 629 CB LEU C 26 24.049 1.693 -2.378 1.00 3.55 C ATOM 630 CG LEU C 26 23.198 0.433 -2.160 1.00 3.35 C ATOM 631 CD1 LEU C 26 24.092 -0.682 -1.617 1.00 4.08 C ATOM 632 CD2 LEU C 26 22.038 0.618 -1.187 1.00 4.02 C ATOM 0 H LEU C 26 22.574 2.314 -4.504 1.00 2.88 H new ATOM 0 HA LEU C 26 22.802 3.381 -1.777 1.00 3.71 H new ATOM 0 HB2 LEU C 26 24.728 1.497 -3.208 1.00 3.55 H new ATOM 0 HB3 LEU C 26 24.664 1.837 -1.490 1.00 3.55 H new ATOM 0 HG LEU C 26 22.766 0.191 -3.131 1.00 3.35 H new ATOM 0 HD11 LEU C 26 23.497 -1.581 -1.459 1.00 4.08 H new ATOM 0 HD12 LEU C 26 24.886 -0.894 -2.334 1.00 4.08 H new ATOM 0 HD13 LEU C 26 24.532 -0.367 -0.671 1.00 4.08 H new ATOM 0 HD21 LEU C 26 21.490 -0.319 -1.092 1.00 4.02 H new ATOM 0 HD22 LEU C 26 22.425 0.913 -0.212 1.00 4.02 H new ATOM 0 HD23 LEU C 26 21.369 1.393 -1.562 1.00 4.02 H new