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= 0.0887 K(o=-0.65,f=-1.5) USER MOD Set 1.2: C 15 GLN : amide:sc= -0.741! K(o=-0.65!,f=-1.5) USER MOD Single : A 15 GLN : amide:sc= -0.15 K(o=-0.15,f=-3.2!) USER MOD Single : B 15 GLN : amide:sc= -0.61 X(o=-0.61,f=-0.26) USER MOD Single : B 20 GLN : amide:sc= 0.56 K(o=0.56,f=-7.4!) USER MOD Single : C 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -21.090 -9.332 4.264 1.00 3.15 N ATOM 2 CA GLY A 13 -20.812 -8.165 3.395 1.00 2.45 C ATOM 3 C GLY A 13 -19.389 -8.248 2.870 1.00 2.26 C ATOM 4 O GLY A 13 -18.678 -9.137 3.333 1.00 2.62 O ATOM 0 HA2 GLY A 13 -21.516 -8.142 2.563 1.00 2.45 H new ATOM 0 HA3 GLY A 13 -20.950 -7.240 3.955 1.00 2.45 H new ATOM 8 N PRO A 14 -18.971 -7.348 1.961 1.00 1.92 N ATOM 9 CA PRO A 14 -17.567 -7.155 1.617 1.00 1.74 C ATOM 10 C PRO A 14 -16.817 -6.499 2.789 1.00 1.22 C ATOM 11 O PRO A 14 -17.412 -6.152 3.808 1.00 1.32 O ATOM 12 CB PRO A 14 -17.584 -6.268 0.365 1.00 2.06 C ATOM 13 CG PRO A 14 -18.824 -5.402 0.584 1.00 2.04 C ATOM 14 CD PRO A 14 -19.796 -6.353 1.284 1.00 1.99 C ATOM 0 HA PRO A 14 -17.045 -8.092 1.422 1.00 1.74 H new ATOM 0 HB2 PRO A 14 -16.679 -5.666 0.283 1.00 2.06 H new ATOM 0 HB3 PRO A 14 -17.658 -6.858 -0.548 1.00 2.06 H new ATOM 0 HG2 PRO A 14 -18.602 -4.529 1.198 1.00 2.04 H new ATOM 0 HG3 PRO A 14 -19.229 -5.034 -0.358 1.00 2.04 H new ATOM 0 HD2 PRO A 14 -20.422 -5.816 1.996 1.00 1.99 H new ATOM 0 HD3 PRO A 14 -20.465 -6.825 0.565 1.00 1.99 H new ATOM 22 N GLN A 15 -15.508 -6.322 2.622 1.00 1.15 N ATOM 23 CA GLN A 15 -14.614 -5.603 3.532 1.00 0.99 C ATOM 24 C GLN A 15 -14.521 -4.100 3.174 1.00 0.99 C ATOM 25 O GLN A 15 -15.481 -3.550 2.639 1.00 1.50 O ATOM 26 CB GLN A 15 -13.280 -6.380 3.711 1.00 1.37 C ATOM 27 CG GLN A 15 -12.753 -7.185 2.508 1.00 1.48 C ATOM 28 CD GLN A 15 -12.812 -6.399 1.209 1.00 1.95 C ATOM 29 OE1 GLN A 15 -13.718 -6.567 0.409 1.00 3.18 O ATOM 30 NE2 GLN A 15 -11.933 -5.450 1.009 1.00 2.00 N ATOM 0 H GLN A 15 -15.016 -6.694 1.809 1.00 1.15 H new ATOM 0 HA GLN A 15 -15.034 -5.576 4.538 1.00 0.99 H new ATOM 0 HB2 GLN A 15 -12.510 -5.663 3.998 1.00 1.37 H new ATOM 0 HB3 GLN A 15 -13.402 -7.068 4.547 1.00 1.37 H new ATOM 0 HG2 GLN A 15 -11.723 -7.486 2.700 1.00 1.48 H new ATOM 0 HG3 GLN A 15 -13.338 -8.099 2.403 1.00 1.48 H new ATOM 0 HE21 GLN A 15 -11.175 -5.308 1.677 1.00 2.00 H new ATOM 0 HE22 GLN A 15 -12.006 -4.852 0.186 1.00 2.00 H new ATOM 39 N GLY A 16 -13.450 -3.392 3.553 1.00 0.89 N ATOM 40 CA GLY A 16 -13.227 -1.967 3.245 1.00 1.14 C ATOM 41 C GLY A 16 -12.500 -1.709 1.925 1.00 1.15 C ATOM 42 O GLY A 16 -12.107 -2.630 1.213 1.00 1.33 O ATOM 0 H GLY A 16 -12.691 -3.802 4.098 1.00 0.89 H new ATOM 0 HA2 GLY A 16 -14.191 -1.459 3.219 1.00 1.14 H new ATOM 0 HA3 GLY A 16 -12.652 -1.519 4.055 1.00 1.14 H new ATOM 46 N ILE A 17 -12.300 -0.434 1.582 1.00 1.32 N ATOM 47 CA ILE A 17 -11.675 -0.048 0.302 1.00 1.52 C ATOM 48 C ILE A 17 -10.167 -0.293 0.402 1.00 1.40 C ATOM 49 O ILE A 17 -9.557 0.162 1.369 1.00 1.37 O ATOM 50 CB ILE A 17 -11.967 1.426 -0.078 1.00 1.90 C ATOM 51 CG1 ILE A 17 -13.408 1.880 0.245 1.00 2.14 C ATOM 52 CG2 ILE A 17 -11.622 1.637 -1.565 1.00 2.13 C ATOM 53 CD1 ILE A 17 -13.651 3.369 -0.033 1.00 2.54 C ATOM 0 H ILE A 17 -12.561 0.356 2.172 1.00 1.32 H new ATOM 0 HA ILE A 17 -12.106 -0.659 -0.491 1.00 1.52 H new ATOM 0 HB ILE A 17 -11.334 2.059 0.543 1.00 1.90 H new ATOM 0 HG12 ILE A 17 -14.109 1.288 -0.344 1.00 2.14 H new ATOM 0 HG13 ILE A 17 -13.620 1.674 1.294 1.00 2.14 H new ATOM 0 HG21 ILE A 17 -11.824 2.672 -1.842 1.00 2.13 H new ATOM 0 HG22 ILE A 17 -10.567 1.417 -1.729 1.00 2.13 H new ATOM 0 HG23 ILE A 17 -12.230 0.972 -2.178 1.00 2.13 H new ATOM 0 HD11 ILE A 17 -14.682 3.622 0.215 1.00 2.54 H new ATOM 0 HD12 ILE A 17 -12.974 3.968 0.576 1.00 2.54 H new ATOM 0 HD13 ILE A 17 -13.470 3.576 -1.088 1.00 2.54 H new ATOM 65 N ALA A 18 -9.550 -0.973 -0.566 1.00 1.44 N ATOM 66 CA ALA A 18 -8.110 -1.230 -0.566 1.00 1.43 C ATOM 67 C ALA A 18 -7.302 0.076 -0.460 1.00 1.50 C ATOM 68 O ALA A 18 -7.538 1.027 -1.209 1.00 2.02 O ATOM 69 CB ALA A 18 -7.739 -2.040 -1.813 1.00 1.61 C ATOM 0 H ALA A 18 -10.037 -1.362 -1.374 1.00 1.44 H new ATOM 0 HA ALA A 18 -7.853 -1.817 0.316 1.00 1.43 H new ATOM 0 HB1 ALA A 18 -6.666 -2.233 -1.816 1.00 1.61 H new ATOM 0 HB2 ALA A 18 -8.278 -2.987 -1.805 1.00 1.61 H new ATOM 0 HB3 ALA A 18 -8.008 -1.477 -2.706 1.00 1.61 H new ATOM 75 N GLY A 19 -6.389 0.105 0.510 1.00 1.12 N ATOM 76 CA GLY A 19 -5.539 1.246 0.862 1.00 1.13 C ATOM 77 C GLY A 19 -4.564 1.624 -0.252 1.00 1.08 C ATOM 78 O GLY A 19 -4.346 0.856 -1.191 1.00 1.28 O ATOM 0 H GLY A 19 -6.212 -0.706 1.102 1.00 1.12 H new ATOM 0 HA2 GLY A 19 -6.169 2.105 1.094 1.00 1.13 H new ATOM 0 HA3 GLY A 19 -4.977 1.010 1.766 1.00 1.13 H new ATOM 82 N GLN A 20 -3.981 2.823 -0.171 1.00 1.15 N ATOM 83 CA GLN A 20 -3.216 3.363 -1.301 1.00 1.22 C ATOM 84 C GLN A 20 -1.890 2.610 -1.463 1.00 1.13 C ATOM 85 O GLN A 20 -1.006 2.709 -0.615 1.00 1.14 O ATOM 86 CB GLN A 20 -2.970 4.878 -1.190 1.00 1.43 C ATOM 87 CG GLN A 20 -4.238 5.728 -0.978 1.00 1.63 C ATOM 88 CD GLN A 20 -4.465 6.032 0.498 1.00 3.78 C ATOM 89 OE1 GLN A 20 -3.668 6.683 1.146 1.00 5.28 O ATOM 90 NE2 GLN A 20 -5.517 5.545 1.109 1.00 4.42 N ATOM 0 H GLN A 20 -4.021 3.429 0.648 1.00 1.15 H new ATOM 0 HA GLN A 20 -3.825 3.211 -2.192 1.00 1.22 H new ATOM 0 HB2 GLN A 20 -2.285 5.060 -0.362 1.00 1.43 H new ATOM 0 HB3 GLN A 20 -2.470 5.218 -2.097 1.00 1.43 H new ATOM 0 HG2 GLN A 20 -4.149 6.662 -1.533 1.00 1.63 H new ATOM 0 HG3 GLN A 20 -5.103 5.200 -1.379 1.00 1.63 H new ATOM 0 HE21 GLN A 20 -6.200 4.996 0.588 1.00 4.42 H new ATOM 0 HE22 GLN A 20 -5.652 5.715 2.106 1.00 4.42 H new ATOM 99 N ARG A 21 -1.754 1.854 -2.559 1.00 1.28 N ATOM 100 CA ARG A 21 -0.532 1.116 -2.883 1.00 1.32 C ATOM 101 C ARG A 21 0.633 2.104 -3.045 1.00 0.99 C ATOM 102 O ARG A 21 0.532 3.058 -3.813 1.00 1.14 O ATOM 103 CB ARG A 21 -0.790 0.271 -4.140 1.00 1.81 C ATOM 104 CG ARG A 21 0.317 -0.751 -4.426 1.00 1.94 C ATOM 105 CD ARG A 21 -0.093 -1.635 -5.609 1.00 2.22 C ATOM 106 NE ARG A 21 0.944 -2.624 -5.964 1.00 2.72 N ATOM 107 CZ ARG A 21 1.845 -2.505 -6.934 1.00 3.04 C ATOM 108 NH1 ARG A 21 2.022 -1.369 -7.578 1.00 3.46 N ATOM 109 NH2 ARG A 21 2.578 -3.540 -7.290 1.00 4.00 N ATOM 0 H ARG A 21 -2.496 1.738 -3.250 1.00 1.28 H new ATOM 0 HA ARG A 21 -0.253 0.433 -2.080 1.00 1.32 H new ATOM 0 HB2 ARG A 21 -1.738 -0.254 -4.027 1.00 1.81 H new ATOM 0 HB3 ARG A 21 -0.893 0.934 -4.999 1.00 1.81 H new ATOM 0 HG2 ARG A 21 1.252 -0.237 -4.650 1.00 1.94 H new ATOM 0 HG3 ARG A 21 0.495 -1.366 -3.544 1.00 1.94 H new ATOM 0 HD2 ARG A 21 -1.019 -2.156 -5.365 1.00 2.22 H new ATOM 0 HD3 ARG A 21 -0.301 -1.005 -6.474 1.00 2.22 H new ATOM 0 HE ARG A 21 0.972 -3.481 -5.412 1.00 2.72 H new ATOM 0 HH11 ARG A 21 1.460 -0.553 -7.336 1.00 3.46 H new ATOM 0 HH12 ARG A 21 2.721 -1.306 -8.318 1.00 3.46 H new ATOM 0 HH21 ARG A 21 2.455 -4.437 -6.821 1.00 4.00 H new ATOM 0 HH22 ARG A 21 3.268 -3.444 -8.035 1.00 4.00 H new ATOM 123 N GLY A 22 1.728 1.868 -2.327 1.00 0.93 N ATOM 124 CA GLY A 22 2.820 2.818 -2.127 1.00 0.92 C ATOM 125 C GLY A 22 3.794 2.946 -3.292 1.00 1.10 C ATOM 126 O GLY A 22 3.766 2.193 -4.267 1.00 1.55 O ATOM 0 H GLY A 22 1.885 0.979 -1.852 1.00 0.93 H new ATOM 0 HA2 GLY A 22 2.393 3.800 -1.923 1.00 0.92 H new ATOM 0 HA3 GLY A 22 3.379 2.522 -1.239 1.00 0.92 H new ATOM 130 N VAL A 23 4.672 3.932 -3.150 1.00 1.03 N ATOM 131 CA VAL A 23 5.635 4.351 -4.184 1.00 1.31 C ATOM 132 C VAL A 23 6.634 3.227 -4.475 1.00 1.37 C ATOM 133 O VAL A 23 7.006 2.480 -3.571 1.00 1.34 O ATOM 134 CB VAL A 23 6.411 5.650 -3.823 1.00 1.65 C ATOM 135 CG1 VAL A 23 6.713 6.463 -5.093 1.00 2.69 C ATOM 136 CG2 VAL A 23 5.695 6.549 -2.796 1.00 1.74 C ATOM 0 H VAL A 23 4.743 4.482 -2.294 1.00 1.03 H new ATOM 0 HA VAL A 23 5.041 4.569 -5.071 1.00 1.31 H new ATOM 0 HB VAL A 23 7.335 5.316 -3.351 1.00 1.65 H new ATOM 0 HG11 VAL A 23 7.256 7.369 -4.824 1.00 2.69 H new ATOM 0 HG12 VAL A 23 7.319 5.864 -5.773 1.00 2.69 H new ATOM 0 HG13 VAL A 23 5.778 6.733 -5.583 1.00 2.69 H new ATOM 0 HG21 VAL A 23 6.302 7.433 -2.600 1.00 1.74 H new ATOM 0 HG22 VAL A 23 4.727 6.855 -3.193 1.00 1.74 H new ATOM 0 HG23 VAL A 23 5.549 5.996 -1.868 1.00 1.74 H new ATOM 146 N VAL A 24 7.101 3.128 -5.720 1.00 1.56 N ATOM 147 CA VAL A 24 8.245 2.274 -6.086 1.00 1.60 C ATOM 148 C VAL A 24 9.476 2.587 -5.229 1.00 1.40 C ATOM 149 O VAL A 24 9.672 3.721 -4.785 1.00 1.43 O ATOM 150 CB VAL A 24 8.612 2.358 -7.586 1.00 1.96 C ATOM 151 CG1 VAL A 24 7.498 1.707 -8.421 1.00 2.59 C ATOM 152 CG2 VAL A 24 8.863 3.797 -8.067 1.00 1.99 C ATOM 0 H VAL A 24 6.700 3.636 -6.508 1.00 1.56 H new ATOM 0 HA VAL A 24 7.922 1.252 -5.888 1.00 1.60 H new ATOM 0 HB VAL A 24 9.551 1.820 -7.720 1.00 1.96 H new ATOM 0 HG11 VAL A 24 7.755 1.765 -9.479 1.00 2.59 H new ATOM 0 HG12 VAL A 24 7.389 0.662 -8.131 1.00 2.59 H new ATOM 0 HG13 VAL A 24 6.559 2.232 -8.246 1.00 2.59 H new ATOM 0 HG21 VAL A 24 9.116 3.787 -9.127 1.00 1.99 H new ATOM 0 HG22 VAL A 24 7.964 4.394 -7.914 1.00 1.99 H new ATOM 0 HG23 VAL A 24 9.687 4.231 -7.501 1.00 1.99 H new ATOM 162 N GLY A 25 10.318 1.574 -5.012 1.00 1.31 N ATOM 163 CA GLY A 25 11.696 1.823 -4.608 1.00 1.19 C ATOM 164 C GLY A 25 12.493 2.425 -5.764 1.00 1.34 C ATOM 165 O GLY A 25 12.212 2.179 -6.936 1.00 1.98 O ATOM 0 H GLY A 25 10.071 0.589 -5.108 1.00 1.31 H new ATOM 0 HA2 GLY A 25 11.714 2.501 -3.755 1.00 1.19 H new ATOM 0 HA3 GLY A 25 12.160 0.891 -4.285 1.00 1.19 H new ATOM 169 N LEU A 26 13.473 3.255 -5.425 1.00 1.07 N ATOM 170 CA LEU A 26 14.416 3.838 -6.376 1.00 1.34 C ATOM 171 C LEU A 26 15.758 3.097 -6.334 1.00 1.03 C ATOM 172 O LEU A 26 15.989 2.337 -5.393 1.00 0.77 O ATOM 173 CB LEU A 26 14.545 5.348 -6.077 1.00 1.86 C ATOM 174 CG LEU A 26 13.480 6.176 -6.827 1.00 2.57 C ATOM 175 CD1 LEU A 26 12.074 6.071 -6.214 1.00 3.53 C ATOM 176 CD2 LEU A 26 13.897 7.652 -6.912 1.00 2.82 C ATOM 0 H LEU A 26 13.639 3.548 -4.462 1.00 1.07 H new ATOM 0 HA LEU A 26 14.050 3.727 -7.397 1.00 1.34 H new ATOM 0 HB2 LEU A 26 14.446 5.515 -5.004 1.00 1.86 H new ATOM 0 HB3 LEU A 26 15.539 5.691 -6.363 1.00 1.86 H new ATOM 0 HG LEU A 26 13.423 5.747 -7.827 1.00 2.57 H new ATOM 0 HD11 LEU A 26 11.378 6.678 -6.793 1.00 3.53 H new ATOM 0 HD12 LEU A 26 11.747 5.031 -6.229 1.00 3.53 H new ATOM 0 HD13 LEU A 26 12.098 6.429 -5.185 1.00 3.53 H new ATOM 0 HD21 LEU A 26 13.131 8.216 -7.445 1.00 2.82 H new ATOM 0 HD22 LEU A 26 14.012 8.056 -5.906 1.00 2.82 H new ATOM 0 HD23 LEU A 26 14.844 7.732 -7.446 1.00 2.82 H new ATOM 188 N PRO A 27 16.651 3.318 -7.314 1.00 1.24 N ATOM 189 CA PRO A 27 18.075 3.114 -7.112 1.00 1.24 C ATOM 190 C PRO A 27 18.595 4.204 -6.163 1.00 1.44 C ATOM 191 O PRO A 27 17.831 4.767 -5.372 1.00 1.61 O ATOM 192 CB PRO A 27 18.663 3.173 -8.531 1.00 1.61 C ATOM 193 CG PRO A 27 17.792 4.231 -9.204 1.00 1.81 C ATOM 194 CD PRO A 27 16.413 3.967 -8.601 1.00 1.66 C ATOM 0 HA PRO A 27 18.350 2.171 -6.640 1.00 1.24 H new ATOM 0 HB2 PRO A 27 19.715 3.458 -8.523 1.00 1.61 H new ATOM 0 HB3 PRO A 27 18.597 2.210 -9.038 1.00 1.61 H new ATOM 0 HG2 PRO A 27 18.142 5.240 -8.987 1.00 1.81 H new ATOM 0 HG3 PRO A 27 17.787 4.121 -10.288 1.00 1.81 H new ATOM 0 HD2 PRO A 27 15.860 4.897 -8.472 1.00 1.66 H new ATOM 0 HD3 PRO A 27 15.817 3.330 -9.255 1.00 1.66 H new ATOM 202 N GLY A 28 19.889 4.508 -6.242 1.00 1.72 N ATOM 203 CA GLY A 28 20.376 5.852 -5.879 1.00 2.29 C ATOM 204 C GLY A 28 19.612 6.972 -6.597 1.00 2.92 C ATOM 205 O GLY A 28 19.803 7.092 -7.825 1.00 3.26 O ATOM 206 OXT GLY A 28 18.838 7.688 -5.917 1.00 3.31 O ATOM 0 H GLY A 28 20.614 3.859 -6.548 1.00 1.72 H new ATOM 0 HA2 GLY A 28 20.285 5.988 -4.801 1.00 2.29 H new ATOM 0 HA3 GLY A 28 21.436 5.928 -6.121 1.00 2.29 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -20.727 -2.558 8.802 1.00 2.05 N ATOM 212 CA PRO B 12 -20.586 -2.529 7.328 1.00 1.71 C ATOM 213 C PRO B 12 -19.629 -3.634 6.864 1.00 1.34 C ATOM 214 O PRO B 12 -19.652 -4.701 7.474 1.00 1.36 O ATOM 215 CB PRO B 12 -20.169 -1.081 6.999 1.00 1.74 C ATOM 216 CG PRO B 12 -20.720 -0.240 8.162 1.00 2.11 C ATOM 217 CD PRO B 12 -21.352 -1.259 9.110 1.00 2.31 C ATOM 0 HA PRO B 12 -21.500 -2.756 6.780 1.00 1.71 H new ATOM 0 HB2 PRO B 12 -19.086 -0.989 6.923 1.00 1.74 H new ATOM 0 HB3 PRO B 12 -20.584 -0.757 6.045 1.00 1.74 H new ATOM 0 HG2 PRO B 12 -19.927 0.322 8.655 1.00 2.11 H new ATOM 0 HG3 PRO B 12 -21.455 0.486 7.813 1.00 2.11 H new ATOM 0 HD2 PRO B 12 -21.179 -0.982 10.150 1.00 2.31 H new ATOM 0 HD3 PRO B 12 -22.432 -1.304 8.968 1.00 2.31 H new ATOM 225 N GLY B 13 -18.755 -3.383 5.886 1.00 1.15 N ATOM 226 CA GLY B 13 -17.418 -3.989 5.930 1.00 0.94 C ATOM 227 C GLY B 13 -16.616 -3.479 7.152 1.00 1.02 C ATOM 228 O GLY B 13 -16.905 -2.379 7.630 1.00 1.32 O ATOM 0 H GLY B 13 -18.937 -2.786 5.079 1.00 1.15 H new ATOM 0 HA2 GLY B 13 -17.508 -5.074 5.977 1.00 0.94 H new ATOM 0 HA3 GLY B 13 -16.878 -3.754 5.013 1.00 0.94 H new ATOM 232 N PRO B 14 -15.653 -4.256 7.682 1.00 1.01 N ATOM 233 CA PRO B 14 -14.836 -3.889 8.844 1.00 1.36 C ATOM 234 C PRO B 14 -13.686 -2.916 8.537 1.00 1.41 C ATOM 235 O PRO B 14 -13.487 -1.957 9.278 1.00 2.88 O ATOM 236 CB PRO B 14 -14.278 -5.221 9.371 1.00 1.66 C ATOM 237 CG PRO B 14 -14.256 -6.121 8.134 1.00 1.46 C ATOM 238 CD PRO B 14 -15.529 -5.679 7.424 1.00 1.12 C ATOM 0 HA PRO B 14 -15.452 -3.351 9.565 1.00 1.36 H new ATOM 0 HB2 PRO B 14 -13.281 -5.098 9.794 1.00 1.66 H new ATOM 0 HB3 PRO B 14 -14.909 -5.636 10.157 1.00 1.66 H new ATOM 0 HG2 PRO B 14 -13.367 -5.960 7.524 1.00 1.46 H new ATOM 0 HG3 PRO B 14 -14.276 -7.179 8.395 1.00 1.46 H new ATOM 0 HD2 PRO B 14 -15.469 -5.878 6.354 1.00 1.12 H new ATOM 0 HD3 PRO B 14 -16.396 -6.222 7.801 1.00 1.12 H new ATOM 246 N GLN B 15 -12.888 -3.172 7.493 1.00 1.09 N ATOM 247 CA GLN B 15 -11.563 -2.581 7.304 1.00 1.09 C ATOM 248 C GLN B 15 -11.020 -2.904 5.911 1.00 0.84 C ATOM 249 O GLN B 15 -11.306 -3.976 5.379 1.00 1.15 O ATOM 250 CB GLN B 15 -10.613 -3.140 8.391 1.00 1.97 C ATOM 251 CG GLN B 15 -9.365 -2.276 8.630 1.00 2.20 C ATOM 252 CD GLN B 15 -9.685 -0.827 8.999 1.00 2.46 C ATOM 253 OE1 GLN B 15 -8.934 0.079 8.693 1.00 3.08 O ATOM 254 NE2 GLN B 15 -10.826 -0.538 9.596 1.00 3.52 N ATOM 0 H GLN B 15 -13.153 -3.809 6.742 1.00 1.09 H new ATOM 0 HA GLN B 15 -11.633 -1.497 7.392 1.00 1.09 H new ATOM 0 HB2 GLN B 15 -11.163 -3.234 9.327 1.00 1.97 H new ATOM 0 HB3 GLN B 15 -10.299 -4.144 8.104 1.00 1.97 H new ATOM 0 HG2 GLN B 15 -8.771 -2.723 9.428 1.00 2.20 H new ATOM 0 HG3 GLN B 15 -8.749 -2.286 7.731 1.00 2.20 H new ATOM 0 HE21 GLN B 15 -11.468 -1.286 9.859 1.00 3.52 H new ATOM 0 HE22 GLN B 15 -11.066 0.433 9.794 1.00 3.52 H new ATOM 263 N GLY B 16 -10.247 -1.989 5.315 1.00 0.78 N ATOM 264 CA GLY B 16 -9.682 -2.162 3.975 1.00 0.69 C ATOM 265 C GLY B 16 -8.350 -2.908 3.977 1.00 0.78 C ATOM 266 O GLY B 16 -7.558 -2.818 4.913 1.00 0.95 O ATOM 0 H GLY B 16 -9.995 -1.103 5.753 1.00 0.78 H new ATOM 0 HA2 GLY B 16 -10.395 -2.705 3.354 1.00 0.69 H new ATOM 0 HA3 GLY B 16 -9.542 -1.183 3.517 1.00 0.69 H new ATOM 270 N ILE B 17 -8.089 -3.633 2.888 1.00 0.91 N ATOM 271 CA ILE B 17 -6.819 -4.342 2.670 1.00 1.14 C ATOM 272 C ILE B 17 -5.717 -3.304 2.439 1.00 1.12 C ATOM 273 O ILE B 17 -5.837 -2.478 1.538 1.00 1.16 O ATOM 274 CB ILE B 17 -6.926 -5.326 1.479 1.00 1.43 C ATOM 275 CG1 ILE B 17 -8.101 -6.317 1.672 1.00 1.88 C ATOM 276 CG2 ILE B 17 -5.594 -6.081 1.300 1.00 1.94 C ATOM 277 CD1 ILE B 17 -8.374 -7.214 0.459 1.00 3.02 C ATOM 0 H ILE B 17 -8.756 -3.748 2.125 1.00 0.91 H new ATOM 0 HA ILE B 17 -6.576 -4.939 3.549 1.00 1.14 H new ATOM 0 HB ILE B 17 -7.129 -4.752 0.575 1.00 1.43 H new ATOM 0 HG12 ILE B 17 -7.891 -6.948 2.536 1.00 1.88 H new ATOM 0 HG13 ILE B 17 -9.004 -5.752 1.902 1.00 1.88 H new ATOM 0 HG21 ILE B 17 -5.677 -6.771 0.460 1.00 1.94 H new ATOM 0 HG22 ILE B 17 -4.794 -5.367 1.105 1.00 1.94 H new ATOM 0 HG23 ILE B 17 -5.368 -6.640 2.208 1.00 1.94 H new ATOM 0 HD11 ILE B 17 -9.211 -7.877 0.678 1.00 3.02 H new ATOM 0 HD12 ILE B 17 -8.618 -6.595 -0.404 1.00 3.02 H new ATOM 0 HD13 ILE B 17 -7.488 -7.809 0.240 1.00 3.02 H new ATOM 289 N ALA B 18 -4.666 -3.324 3.256 1.00 1.14 N ATOM 290 CA ALA B 18 -3.611 -2.315 3.226 1.00 1.11 C ATOM 291 C ALA B 18 -2.855 -2.270 1.885 1.00 1.10 C ATOM 292 O ALA B 18 -2.422 -3.295 1.351 1.00 1.18 O ATOM 293 CB ALA B 18 -2.653 -2.567 4.398 1.00 1.21 C ATOM 0 H ALA B 18 -4.522 -4.046 3.962 1.00 1.14 H new ATOM 0 HA ALA B 18 -4.077 -1.335 3.329 1.00 1.11 H new ATOM 0 HB1 ALA B 18 -1.860 -1.819 4.387 1.00 1.21 H new ATOM 0 HB2 ALA B 18 -3.202 -2.500 5.337 1.00 1.21 H new ATOM 0 HB3 ALA B 18 -2.216 -3.561 4.303 1.00 1.21 H new ATOM 299 N GLY B 19 -2.606 -1.054 1.400 1.00 1.10 N ATOM 300 CA GLY B 19 -1.727 -0.760 0.276 1.00 1.14 C ATOM 301 C GLY B 19 -0.281 -1.058 0.648 1.00 1.23 C ATOM 302 O GLY B 19 0.230 -0.626 1.679 1.00 1.65 O ATOM 0 H GLY B 19 -3.030 -0.216 1.797 1.00 1.10 H new ATOM 0 HA2 GLY B 19 -2.018 -1.357 -0.589 1.00 1.14 H new ATOM 0 HA3 GLY B 19 -1.828 0.287 -0.010 1.00 1.14 H new ATOM 306 N GLN B 20 0.393 -1.820 -0.206 1.00 1.16 N ATOM 307 CA GLN B 20 1.784 -2.210 -0.017 1.00 1.34 C ATOM 308 C GLN B 20 2.706 -1.275 -0.802 1.00 1.00 C ATOM 309 O GLN B 20 2.310 -0.792 -1.859 1.00 0.98 O ATOM 310 CB GLN B 20 1.920 -3.669 -0.488 1.00 1.89 C ATOM 311 CG GLN B 20 3.137 -4.386 0.108 1.00 3.47 C ATOM 312 CD GLN B 20 3.123 -4.406 1.636 1.00 5.47 C ATOM 313 OE1 GLN B 20 4.097 -4.057 2.291 1.00 7.25 O ATOM 314 NE2 GLN B 20 2.027 -4.749 2.275 1.00 5.63 N ATOM 0 H GLN B 20 -0.019 -2.190 -1.063 1.00 1.16 H new ATOM 0 HA GLN B 20 2.075 -2.134 1.031 1.00 1.34 H new ATOM 0 HB2 GLN B 20 1.017 -4.216 -0.219 1.00 1.89 H new ATOM 0 HB3 GLN B 20 1.992 -3.688 -1.575 1.00 1.89 H new ATOM 0 HG2 GLN B 20 3.168 -5.410 -0.264 1.00 3.47 H new ATOM 0 HG3 GLN B 20 4.047 -3.894 -0.236 1.00 3.47 H new ATOM 0 HE21 GLN B 20 1.202 -5.043 1.752 1.00 5.63 H new ATOM 0 HE22 GLN B 20 2.001 -4.721 3.294 1.00 5.63 H new ATOM 323 N ARG B 21 3.943 -1.050 -0.337 1.00 1.12 N ATOM 324 CA ARG B 21 4.962 -0.318 -1.109 1.00 0.97 C ATOM 325 C ARG B 21 5.275 -0.977 -2.464 1.00 0.97 C ATOM 326 O ARG B 21 5.112 -2.189 -2.635 1.00 1.23 O ATOM 327 CB ARG B 21 6.256 -0.126 -0.294 1.00 1.34 C ATOM 328 CG ARG B 21 6.920 -1.448 0.138 1.00 1.44 C ATOM 329 CD ARG B 21 7.026 -1.594 1.664 1.00 1.62 C ATOM 330 NE ARG B 21 6.651 -2.949 2.094 1.00 2.66 N ATOM 331 CZ ARG B 21 7.340 -4.073 1.952 1.00 3.37 C ATOM 332 NH1 ARG B 21 8.551 -4.095 1.436 1.00 3.85 N ATOM 333 NH2 ARG B 21 6.776 -5.199 2.327 1.00 4.62 N ATOM 0 H ARG B 21 4.266 -1.367 0.577 1.00 1.12 H new ATOM 0 HA ARG B 21 4.532 0.661 -1.320 1.00 0.97 H new ATOM 0 HB2 ARG B 21 6.966 0.450 -0.888 1.00 1.34 H new ATOM 0 HB3 ARG B 21 6.031 0.464 0.594 1.00 1.34 H new ATOM 0 HG2 ARG B 21 6.347 -2.284 -0.263 1.00 1.44 H new ATOM 0 HG3 ARG B 21 7.917 -1.507 -0.298 1.00 1.44 H new ATOM 0 HD2 ARG B 21 8.045 -1.377 1.983 1.00 1.62 H new ATOM 0 HD3 ARG B 21 6.378 -0.863 2.148 1.00 1.62 H new ATOM 0 HE ARG B 21 5.748 -3.035 2.560 1.00 2.66 H new ATOM 0 HH11 ARG B 21 8.991 -3.227 1.129 1.00 3.85 H new ATOM 0 HH12 ARG B 21 9.050 -4.980 1.343 1.00 3.85 H new ATOM 0 HH21 ARG B 21 5.833 -5.192 2.715 1.00 4.62 H new ATOM 0 HH22 ARG B 21 7.281 -6.080 2.230 1.00 4.62 H new ATOM 347 N GLY B 22 5.795 -0.180 -3.400 1.00 1.21 N ATOM 348 CA GLY B 22 6.338 -0.647 -4.674 1.00 1.66 C ATOM 349 C GLY B 22 7.775 -1.167 -4.543 1.00 1.52 C ATOM 350 O GLY B 22 8.315 -1.308 -3.447 1.00 1.83 O ATOM 0 H GLY B 22 5.851 0.832 -3.289 1.00 1.21 H new ATOM 0 HA2 GLY B 22 5.702 -1.440 -5.068 1.00 1.66 H new ATOM 0 HA3 GLY B 22 6.314 0.169 -5.397 1.00 1.66 H new ATOM 354 N VAL B 23 8.370 -1.505 -5.686 1.00 1.69 N ATOM 355 CA VAL B 23 9.495 -2.450 -5.785 1.00 1.89 C ATOM 356 C VAL B 23 10.879 -1.814 -5.753 1.00 1.51 C ATOM 357 O VAL B 23 11.083 -0.750 -6.318 1.00 1.72 O ATOM 358 CB VAL B 23 9.378 -3.346 -7.032 1.00 2.82 C ATOM 359 CG1 VAL B 23 8.234 -4.357 -6.848 1.00 3.76 C ATOM 360 CG2 VAL B 23 9.164 -2.561 -8.340 1.00 2.79 C ATOM 0 H VAL B 23 8.083 -1.126 -6.589 1.00 1.69 H new ATOM 0 HA VAL B 23 9.409 -3.050 -4.879 1.00 1.89 H new ATOM 0 HB VAL B 23 10.334 -3.860 -7.127 1.00 2.82 H new ATOM 0 HG11 VAL B 23 8.159 -4.986 -7.735 1.00 3.76 H new ATOM 0 HG12 VAL B 23 8.436 -4.980 -5.977 1.00 3.76 H new ATOM 0 HG13 VAL B 23 7.296 -3.822 -6.702 1.00 3.76 H new ATOM 0 HG21 VAL B 23 9.091 -3.258 -9.175 1.00 2.79 H new ATOM 0 HG22 VAL B 23 8.244 -1.981 -8.270 1.00 2.79 H new ATOM 0 HG23 VAL B 23 10.006 -1.888 -8.502 1.00 2.79 H new ATOM 370 N VAL B 24 11.813 -2.490 -5.082 1.00 1.46 N ATOM 371 CA VAL B 24 13.131 -1.968 -4.676 1.00 1.24 C ATOM 372 C VAL B 24 14.082 -1.737 -5.858 1.00 1.24 C ATOM 373 O VAL B 24 13.959 -2.412 -6.880 1.00 1.54 O ATOM 374 CB VAL B 24 13.805 -2.878 -3.621 1.00 1.59 C ATOM 375 CG1 VAL B 24 12.850 -3.116 -2.435 1.00 2.47 C ATOM 376 CG2 VAL B 24 14.241 -4.248 -4.172 1.00 2.33 C ATOM 0 H VAL B 24 11.672 -3.457 -4.792 1.00 1.46 H new ATOM 0 HA VAL B 24 12.932 -0.994 -4.228 1.00 1.24 H new ATOM 0 HB VAL B 24 14.704 -2.347 -3.307 1.00 1.59 H new ATOM 0 HG11 VAL B 24 13.336 -3.758 -1.700 1.00 2.47 H new ATOM 0 HG12 VAL B 24 12.598 -2.161 -1.973 1.00 2.47 H new ATOM 0 HG13 VAL B 24 11.940 -3.598 -2.792 1.00 2.47 H new ATOM 0 HG21 VAL B 24 14.705 -4.830 -3.375 1.00 2.33 H new ATOM 0 HG22 VAL B 24 13.369 -4.782 -4.551 1.00 2.33 H new ATOM 0 HG23 VAL B 24 14.958 -4.104 -4.980 1.00 2.33 H new ATOM 386 N GLY B 25 15.040 -0.814 -5.695 1.00 1.19 N ATOM 387 CA GLY B 25 16.145 -0.604 -6.639 1.00 1.40 C ATOM 388 C GLY B 25 17.451 -1.265 -6.192 1.00 1.42 C ATOM 389 O GLY B 25 17.453 -2.427 -5.791 1.00 1.77 O ATOM 0 H GLY B 25 15.069 -0.184 -4.893 1.00 1.19 H new ATOM 0 HA2 GLY B 25 15.861 -0.998 -7.615 1.00 1.40 H new ATOM 0 HA3 GLY B 25 16.310 0.466 -6.763 1.00 1.40 H new ATOM 393 N LEU B 26 18.568 -0.546 -6.333 1.00 1.33 N ATOM 394 CA LEU B 26 19.927 -1.076 -6.426 1.00 1.64 C ATOM 395 C LEU B 26 20.966 0.068 -6.386 1.00 1.56 C ATOM 396 O LEU B 26 20.609 1.219 -6.684 1.00 1.45 O ATOM 397 CB LEU B 26 20.081 -1.953 -7.700 1.00 2.13 C ATOM 398 CG LEU B 26 20.055 -1.227 -9.068 1.00 2.26 C ATOM 399 CD1 LEU B 26 20.621 -2.168 -10.144 1.00 3.16 C ATOM 400 CD2 LEU B 26 18.643 -0.806 -9.508 1.00 2.16 C ATOM 0 H LEU B 26 18.545 0.472 -6.388 1.00 1.33 H new ATOM 0 HA LEU B 26 20.115 -1.713 -5.562 1.00 1.64 H new ATOM 0 HB2 LEU B 26 21.023 -2.496 -7.624 1.00 2.13 H new ATOM 0 HB3 LEU B 26 19.283 -2.696 -7.697 1.00 2.13 H new ATOM 0 HG LEU B 26 20.653 -0.323 -8.953 1.00 2.26 H new ATOM 0 HD11 LEU B 26 20.607 -1.665 -11.111 1.00 3.16 H new ATOM 0 HD12 LEU B 26 21.646 -2.436 -9.890 1.00 3.16 H new ATOM 0 HD13 LEU B 26 20.012 -3.070 -10.195 1.00 3.16 H new ATOM 0 HD21 LEU B 26 18.698 -0.303 -10.474 1.00 2.16 H new ATOM 0 HD22 LEU B 26 18.010 -1.689 -9.594 1.00 2.16 H new ATOM 0 HD23 LEU B 26 18.219 -0.127 -8.769 1.00 2.16 H new ATOM 412 N PRO B 27 22.226 -0.236 -6.023 1.00 1.89 N ATOM 413 CA PRO B 27 23.356 0.631 -6.332 1.00 2.12 C ATOM 414 C PRO B 27 23.766 0.500 -7.820 1.00 2.45 C ATOM 415 O PRO B 27 23.467 -0.557 -8.430 1.00 2.56 O ATOM 416 CB PRO B 27 24.471 0.167 -5.397 1.00 2.38 C ATOM 417 CG PRO B 27 24.243 -1.340 -5.326 1.00 2.56 C ATOM 418 CD PRO B 27 22.728 -1.497 -5.482 1.00 2.24 C ATOM 0 HA PRO B 27 23.121 1.685 -6.186 1.00 2.12 H new ATOM 0 HB2 PRO B 27 25.458 0.409 -5.792 1.00 2.38 H new ATOM 0 HB3 PRO B 27 24.397 0.635 -4.415 1.00 2.38 H new ATOM 0 HG2 PRO B 27 24.781 -1.862 -6.117 1.00 2.56 H new ATOM 0 HG3 PRO B 27 24.591 -1.751 -4.378 1.00 2.56 H new ATOM 0 HD2 PRO B 27 22.492 -2.325 -6.150 1.00 2.24 H new ATOM 0 HD3 PRO B 27 22.262 -1.719 -4.522 1.00 2.24 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -23.203 -0.686 3.005 1.00 2.19 N ATOM 428 CA PRO C 11 -21.945 -0.310 2.313 1.00 1.93 C ATOM 429 C PRO C 11 -20.767 -1.221 2.722 1.00 1.63 C ATOM 430 O PRO C 11 -20.879 -1.922 3.741 1.00 1.60 O ATOM 431 CB PRO C 11 -21.662 1.173 2.634 1.00 2.04 C ATOM 432 CG PRO C 11 -22.637 1.523 3.759 1.00 2.45 C ATOM 433 CD PRO C 11 -23.801 0.588 3.452 1.00 2.64 C ATOM 0 HA PRO C 11 -22.058 -0.445 1.237 1.00 1.93 H new ATOM 0 HB2 PRO C 11 -20.628 1.320 2.947 1.00 2.04 H new ATOM 0 HB3 PRO C 11 -21.823 1.804 1.760 1.00 2.04 H new ATOM 0 HG2 PRO C 11 -22.210 1.337 4.745 1.00 2.45 H new ATOM 0 HG3 PRO C 11 -22.935 2.571 3.733 1.00 2.45 H new ATOM 0 HD2 PRO C 11 -24.422 0.437 4.335 1.00 2.64 H new ATOM 0 HD3 PRO C 11 -24.444 1.008 2.678 1.00 2.64 H new ATOM 443 N PRO C 12 -19.656 -1.172 1.962 1.00 1.51 N ATOM 444 CA PRO C 12 -18.341 -1.653 2.379 1.00 1.40 C ATOM 445 C PRO C 12 -17.867 -1.011 3.692 1.00 1.20 C ATOM 446 O PRO C 12 -18.585 -0.239 4.329 1.00 1.44 O ATOM 447 CB PRO C 12 -17.393 -1.294 1.218 1.00 1.74 C ATOM 448 CG PRO C 12 -18.308 -1.160 0.008 1.00 1.67 C ATOM 449 CD PRO C 12 -19.570 -0.577 0.633 1.00 1.65 C ATOM 0 HA PRO C 12 -18.367 -2.724 2.580 1.00 1.40 H new ATOM 0 HB2 PRO C 12 -16.857 -0.366 1.415 1.00 1.74 H new ATOM 0 HB3 PRO C 12 -16.642 -2.069 1.064 1.00 1.74 H new ATOM 0 HG2 PRO C 12 -17.887 -0.502 -0.752 1.00 1.67 H new ATOM 0 HG3 PRO C 12 -18.496 -2.121 -0.471 1.00 1.67 H new ATOM 0 HD2 PRO C 12 -19.513 0.510 0.692 1.00 1.65 H new ATOM 0 HD3 PRO C 12 -20.450 -0.818 0.037 1.00 1.65 H new ATOM 457 N GLY C 13 -16.640 -1.341 4.093 1.00 0.97 N ATOM 458 CA GLY C 13 -15.923 -0.709 5.204 1.00 1.06 C ATOM 459 C GLY C 13 -15.087 0.506 4.772 1.00 0.94 C ATOM 460 O GLY C 13 -15.158 0.924 3.613 1.00 1.06 O ATOM 0 H GLY C 13 -16.099 -2.078 3.641 1.00 0.97 H new ATOM 0 HA2 GLY C 13 -16.642 -0.396 5.961 1.00 1.06 H new ATOM 0 HA3 GLY C 13 -15.268 -1.445 5.671 1.00 1.06 H new ATOM 464 N PRO C 14 -14.278 1.065 5.688 1.00 1.11 N ATOM 465 CA PRO C 14 -13.410 2.198 5.400 1.00 1.47 C ATOM 466 C PRO C 14 -12.211 1.793 4.535 1.00 1.52 C ATOM 467 O PRO C 14 -11.811 0.634 4.487 1.00 2.57 O ATOM 468 CB PRO C 14 -12.961 2.716 6.771 1.00 1.89 C ATOM 469 CG PRO C 14 -12.937 1.446 7.619 1.00 1.78 C ATOM 470 CD PRO C 14 -14.126 0.654 7.078 1.00 1.32 C ATOM 0 HA PRO C 14 -13.931 2.964 4.826 1.00 1.47 H new ATOM 0 HB2 PRO C 14 -11.980 3.190 6.724 1.00 1.89 H new ATOM 0 HB3 PRO C 14 -13.654 3.457 7.171 1.00 1.89 H new ATOM 0 HG2 PRO C 14 -12.001 0.900 7.503 1.00 1.78 H new ATOM 0 HG3 PRO C 14 -13.048 1.667 8.681 1.00 1.78 H new ATOM 0 HD2 PRO C 14 -13.947 -0.419 7.151 1.00 1.32 H new ATOM 0 HD3 PRO C 14 -15.030 0.866 7.649 1.00 1.32 H new ATOM 478 N GLN C 15 -11.623 2.786 3.875 1.00 1.13 N ATOM 479 CA GLN C 15 -10.289 2.768 3.295 1.00 1.07 C ATOM 480 C GLN C 15 -9.229 2.184 4.246 1.00 1.12 C ATOM 481 O GLN C 15 -9.108 2.620 5.388 1.00 1.57 O ATOM 482 CB GLN C 15 -9.969 4.225 2.899 1.00 1.07 C ATOM 483 CG GLN C 15 -8.581 4.477 2.295 1.00 1.10 C ATOM 484 CD GLN C 15 -8.456 4.084 0.828 1.00 1.15 C ATOM 485 OE1 GLN C 15 -8.005 4.854 -0.007 1.00 1.75 O ATOM 486 NE2 GLN C 15 -8.818 2.885 0.447 1.00 1.08 N ATOM 0 H GLN C 15 -12.095 3.677 3.723 1.00 1.13 H new ATOM 0 HA GLN C 15 -10.265 2.109 2.427 1.00 1.07 H new ATOM 0 HB2 GLN C 15 -10.720 4.557 2.182 1.00 1.07 H new ATOM 0 HB3 GLN C 15 -10.075 4.851 3.785 1.00 1.07 H new ATOM 0 HG2 GLN C 15 -8.339 5.535 2.398 1.00 1.10 H new ATOM 0 HG3 GLN C 15 -7.840 3.923 2.872 1.00 1.10 H new ATOM 0 HE21 GLN C 15 -9.197 2.226 1.127 1.00 1.08 H new ATOM 0 HE22 GLN C 15 -8.721 2.609 -0.530 1.00 1.08 H new ATOM 495 N GLY C 16 -8.436 1.233 3.737 1.00 0.98 N ATOM 496 CA GLY C 16 -7.294 0.623 4.421 1.00 1.01 C ATOM 497 C GLY C 16 -6.027 1.480 4.405 1.00 1.03 C ATOM 498 O GLY C 16 -5.945 2.530 3.769 1.00 1.17 O ATOM 0 H GLY C 16 -8.580 0.854 2.801 1.00 0.98 H new ATOM 0 HA2 GLY C 16 -7.570 0.420 5.456 1.00 1.01 H new ATOM 0 HA3 GLY C 16 -7.076 -0.338 3.955 1.00 1.01 H new ATOM 502 N ILE C 17 -5.006 0.996 5.114 1.00 1.04 N ATOM 503 CA ILE C 17 -3.724 1.694 5.336 1.00 1.22 C ATOM 504 C ILE C 17 -2.953 1.906 4.018 1.00 1.05 C ATOM 505 O ILE C 17 -3.009 1.061 3.130 1.00 0.85 O ATOM 506 CB ILE C 17 -2.898 0.924 6.400 1.00 1.45 C ATOM 507 CG1 ILE C 17 -3.626 0.963 7.768 1.00 1.61 C ATOM 508 CG2 ILE C 17 -1.467 1.478 6.526 1.00 1.84 C ATOM 509 CD1 ILE C 17 -3.013 0.053 8.842 1.00 2.82 C ATOM 0 H ILE C 17 -5.042 0.082 5.565 1.00 1.04 H new ATOM 0 HA ILE C 17 -3.922 2.695 5.721 1.00 1.22 H new ATOM 0 HB ILE C 17 -2.813 -0.112 6.072 1.00 1.45 H new ATOM 0 HG12 ILE C 17 -3.626 1.989 8.136 1.00 1.61 H new ATOM 0 HG13 ILE C 17 -4.667 0.678 7.619 1.00 1.61 H new ATOM 0 HG21 ILE C 17 -0.923 0.911 7.281 1.00 1.84 H new ATOM 0 HG22 ILE C 17 -0.956 1.389 5.567 1.00 1.84 H new ATOM 0 HG23 ILE C 17 -1.507 2.527 6.819 1.00 1.84 H new ATOM 0 HD11 ILE C 17 -3.585 0.143 9.765 1.00 2.82 H new ATOM 0 HD12 ILE C 17 -3.038 -0.982 8.500 1.00 2.82 H new ATOM 0 HD13 ILE C 17 -1.980 0.350 9.024 1.00 2.82 H new ATOM 521 N ALA C 18 -2.226 3.022 3.898 1.00 1.27 N ATOM 522 CA ALA C 18 -1.382 3.372 2.751 1.00 1.20 C ATOM 523 C ALA C 18 0.044 2.781 2.813 1.00 1.16 C ATOM 524 O ALA C 18 0.580 2.516 3.891 1.00 1.20 O ATOM 525 CB ALA C 18 -1.317 4.902 2.681 1.00 1.34 C ATOM 0 H ALA C 18 -2.209 3.735 4.627 1.00 1.27 H new ATOM 0 HA ALA C 18 -1.831 2.938 1.857 1.00 1.20 H new ATOM 0 HB1 ALA C 18 -0.696 5.202 1.837 1.00 1.34 H new ATOM 0 HB2 ALA C 18 -2.322 5.303 2.552 1.00 1.34 H new ATOM 0 HB3 ALA C 18 -0.887 5.291 3.604 1.00 1.34 H new ATOM 531 N GLY C 19 0.689 2.652 1.647 1.00 1.16 N ATOM 532 CA GLY C 19 2.054 2.150 1.496 1.00 1.19 C ATOM 533 C GLY C 19 3.082 3.273 1.369 1.00 1.05 C ATOM 534 O GLY C 19 2.902 4.229 0.616 1.00 1.08 O ATOM 0 H GLY C 19 0.259 2.903 0.757 1.00 1.16 H new ATOM 0 HA2 GLY C 19 2.305 1.528 2.355 1.00 1.19 H new ATOM 0 HA3 GLY C 19 2.107 1.512 0.614 1.00 1.19 H new ATOM 538 N GLN C 20 4.215 3.109 2.044 1.00 1.27 N ATOM 539 CA GLN C 20 5.383 3.972 1.877 1.00 1.28 C ATOM 540 C GLN C 20 6.070 3.749 0.513 1.00 1.00 C ATOM 541 O GLN C 20 5.663 2.922 -0.306 1.00 0.86 O ATOM 542 CB GLN C 20 6.349 3.739 3.068 1.00 1.77 C ATOM 543 CG GLN C 20 6.228 4.810 4.165 1.00 3.05 C ATOM 544 CD GLN C 20 4.817 4.928 4.736 1.00 3.77 C ATOM 545 OE1 GLN C 20 4.059 5.808 4.377 1.00 5.20 O ATOM 546 NE2 GLN C 20 4.395 4.027 5.594 1.00 3.62 N ATOM 0 H GLN C 20 4.351 2.366 2.730 1.00 1.27 H new ATOM 0 HA GLN C 20 5.066 5.015 1.879 1.00 1.28 H new ATOM 0 HB2 GLN C 20 6.150 2.759 3.502 1.00 1.77 H new ATOM 0 HB3 GLN C 20 7.374 3.721 2.698 1.00 1.77 H new ATOM 0 HG2 GLN C 20 6.921 4.574 4.972 1.00 3.05 H new ATOM 0 HG3 GLN C 20 6.530 5.775 3.757 1.00 3.05 H new ATOM 0 HE21 GLN C 20 5.022 3.284 5.903 1.00 3.62 H new ATOM 0 HE22 GLN C 20 3.441 4.071 5.951 1.00 3.62 H new ATOM 555 N ARG C 21 7.159 4.486 0.288 1.00 1.21 N ATOM 556 CA ARG C 21 8.173 4.185 -0.729 1.00 1.18 C ATOM 557 C ARG C 21 8.733 2.762 -0.543 1.00 0.95 C ATOM 558 O ARG C 21 8.873 2.283 0.584 1.00 0.96 O ATOM 559 CB ARG C 21 9.291 5.237 -0.593 1.00 1.52 C ATOM 560 CG ARG C 21 10.302 5.339 -1.753 1.00 2.02 C ATOM 561 CD ARG C 21 11.647 5.822 -1.182 1.00 1.61 C ATOM 562 NE ARG C 21 12.642 6.206 -2.197 1.00 2.65 N ATOM 563 CZ ARG C 21 12.771 7.411 -2.739 1.00 3.15 C ATOM 564 NH1 ARG C 21 11.784 8.285 -2.720 1.00 3.81 N ATOM 565 NH2 ARG C 21 13.909 7.758 -3.305 1.00 4.11 N ATOM 0 H ARG C 21 7.367 5.331 0.821 1.00 1.21 H new ATOM 0 HA ARG C 21 7.733 4.225 -1.726 1.00 1.18 H new ATOM 0 HB2 ARG C 21 8.824 6.213 -0.464 1.00 1.52 H new ATOM 0 HB3 ARG C 21 9.845 5.026 0.322 1.00 1.52 H new ATOM 0 HG2 ARG C 21 10.422 4.370 -2.238 1.00 2.02 H new ATOM 0 HG3 ARG C 21 9.940 6.033 -2.512 1.00 2.02 H new ATOM 0 HD2 ARG C 21 11.464 6.676 -0.530 1.00 1.61 H new ATOM 0 HD3 ARG C 21 12.068 5.031 -0.561 1.00 1.61 H new ATOM 0 HE ARG C 21 13.289 5.483 -2.511 1.00 2.65 H new ATOM 0 HH11 ARG C 21 10.896 8.042 -2.282 1.00 3.81 H new ATOM 0 HH12 ARG C 21 11.909 9.204 -3.144 1.00 3.81 H new ATOM 0 HH21 ARG C 21 14.689 7.101 -3.326 1.00 4.11 H new ATOM 0 HH22 ARG C 21 14.010 8.683 -3.722 1.00 4.11 H new ATOM 579 N GLY C 22 9.138 2.115 -1.637 1.00 0.94 N ATOM 580 CA GLY C 22 10.026 0.950 -1.600 1.00 0.89 C ATOM 581 C GLY C 22 11.456 1.348 -1.218 1.00 0.88 C ATOM 582 O GLY C 22 11.786 2.530 -1.128 1.00 1.05 O ATOM 0 H GLY C 22 8.858 2.386 -2.580 1.00 0.94 H new ATOM 0 HA2 GLY C 22 9.645 0.223 -0.883 1.00 0.89 H new ATOM 0 HA3 GLY C 22 10.031 0.463 -2.575 1.00 0.89 H new ATOM 586 N VAL C 23 12.307 0.354 -0.984 1.00 0.96 N ATOM 587 CA VAL C 23 13.718 0.546 -0.594 1.00 1.10 C ATOM 588 C VAL C 23 14.524 1.187 -1.739 1.00 0.92 C ATOM 589 O VAL C 23 14.264 0.917 -2.910 1.00 0.84 O ATOM 590 CB VAL C 23 14.367 -0.779 -0.120 1.00 1.43 C ATOM 591 CG1 VAL C 23 15.698 -0.520 0.595 1.00 1.91 C ATOM 592 CG2 VAL C 23 13.451 -1.541 0.861 1.00 1.67 C ATOM 0 H VAL C 23 12.041 -0.628 -1.059 1.00 0.96 H new ATOM 0 HA VAL C 23 13.734 1.232 0.253 1.00 1.10 H new ATOM 0 HB VAL C 23 14.529 -1.376 -1.017 1.00 1.43 H new ATOM 0 HG11 VAL C 23 16.129 -1.468 0.916 1.00 1.91 H new ATOM 0 HG12 VAL C 23 16.386 -0.021 -0.087 1.00 1.91 H new ATOM 0 HG13 VAL C 23 15.526 0.113 1.465 1.00 1.91 H new ATOM 0 HG21 VAL C 23 13.939 -2.465 1.172 1.00 1.67 H new ATOM 0 HG22 VAL C 23 13.259 -0.920 1.736 1.00 1.67 H new ATOM 0 HG23 VAL C 23 12.507 -1.777 0.369 1.00 1.67 H new ATOM 602 N VAL C 24 15.475 2.053 -1.379 1.00 1.10 N ATOM 603 CA VAL C 24 16.393 2.793 -2.265 1.00 1.15 C ATOM 604 C VAL C 24 17.656 1.978 -2.621 1.00 1.04 C ATOM 605 O VAL C 24 17.875 0.905 -2.054 1.00 1.14 O ATOM 606 CB VAL C 24 16.807 4.146 -1.631 1.00 1.62 C ATOM 607 CG1 VAL C 24 15.609 5.110 -1.661 1.00 2.71 C ATOM 608 CG2 VAL C 24 17.295 4.011 -0.176 1.00 1.97 C ATOM 0 H VAL C 24 15.639 2.274 -0.397 1.00 1.10 H new ATOM 0 HA VAL C 24 15.845 2.979 -3.189 1.00 1.15 H new ATOM 0 HB VAL C 24 17.641 4.527 -2.221 1.00 1.62 H new ATOM 0 HG11 VAL C 24 15.897 6.062 -1.216 1.00 2.71 H new ATOM 0 HG12 VAL C 24 15.298 5.271 -2.693 1.00 2.71 H new ATOM 0 HG13 VAL C 24 14.782 4.680 -1.095 1.00 2.71 H new ATOM 0 HG21 VAL C 24 17.569 4.993 0.208 1.00 1.97 H new ATOM 0 HG22 VAL C 24 16.498 3.591 0.438 1.00 1.97 H new ATOM 0 HG23 VAL C 24 18.164 3.353 -0.143 1.00 1.97 H new ATOM 618 N GLY C 25 18.506 2.520 -3.504 1.00 1.12 N ATOM 619 CA GLY C 25 19.903 2.087 -3.697 1.00 1.20 C ATOM 620 C GLY C 25 20.813 2.281 -2.474 1.00 1.68 C ATOM 621 O GLY C 25 20.368 2.786 -1.441 1.00 2.15 O ATOM 0 H GLY C 25 18.239 3.289 -4.119 1.00 1.12 H new ATOM 0 HA2 GLY C 25 19.907 1.032 -3.971 1.00 1.20 H new ATOM 0 HA3 GLY C 25 20.326 2.637 -4.538 1.00 1.20 H new ATOM 625 N LEU C 26 22.053 1.776 -2.578 1.00 1.74 N ATOM 626 CA LEU C 26 22.898 1.381 -1.424 1.00 2.17 C ATOM 627 C LEU C 26 24.239 2.135 -1.294 1.00 2.52 C ATOM 628 O LEU C 26 25.070 1.997 -2.218 1.00 2.48 O ATOM 629 CB LEU C 26 23.144 -0.149 -1.477 1.00 2.11 C ATOM 630 CG LEU C 26 21.927 -1.049 -1.733 1.00 2.42 C ATOM 631 CD1 LEU C 26 22.354 -2.514 -1.657 1.00 3.11 C ATOM 632 CD2 LEU C 26 20.803 -0.812 -0.738 1.00 3.41 C ATOM 0 H LEU C 26 22.510 1.626 -3.478 1.00 1.74 H new ATOM 0 HA LEU C 26 22.338 1.665 -0.533 1.00 2.17 H new ATOM 0 HB2 LEU C 26 23.879 -0.346 -2.257 1.00 2.11 H new ATOM 0 HB3 LEU C 26 23.594 -0.451 -0.531 1.00 2.11 H new ATOM 0 HG LEU C 26 21.548 -0.802 -2.725 1.00 2.42 H new ATOM 0 HD11 LEU C 26 21.491 -3.154 -1.839 1.00 3.11 H new ATOM 0 HD12 LEU C 26 23.116 -2.710 -2.411 1.00 3.11 H new ATOM 0 HD13 LEU C 26 22.760 -2.724 -0.667 1.00 3.11 H new ATOM 0 HD21 LEU C 26 19.969 -1.475 -0.967 1.00 3.41 H new ATOM 0 HD22 LEU C 26 21.162 -1.015 0.271 1.00 3.41 H new ATOM 0 HD23 LEU C 26 20.471 0.224 -0.804 1.00 3.41 H new TER 644 LEU C 26