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 Single : A 15 GLN : amide:sc= -0.773 K(o=-0.77,f=-3.7!) USER MOD Single : A 20 GLN : amide:sc= 0.218 X(o=0.22,f=0) USER MOD Single : B 15 GLN : amide:sc= 0.239 X(o=0.24,f=0) USER MOD Single : B 20 GLN : amide:sc= 0.986 K(o=0.99,f=-4.3!) USER MOD Single : C 15 GLN : amide:sc= 0.589 K(o=0.59,f=0) USER MOD Single : C 20 GLN : amide:sc= -0.99 K(o=-0.99,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 13 -21.314 -8.585 4.068 1.00 3.25 N ATOM 2 CA GLY A 13 -21.111 -7.563 3.017 1.00 2.77 C ATOM 3 C GLY A 13 -19.662 -7.575 2.546 1.00 2.57 C ATOM 4 O GLY A 13 -18.867 -8.244 3.202 1.00 2.68 O ATOM 0 HA2 GLY A 13 -21.776 -7.758 2.176 1.00 2.77 H new ATOM 0 HA3 GLY A 13 -21.367 -6.577 3.404 1.00 2.77 H new ATOM 8 N PRO A 14 -19.322 -6.876 1.447 1.00 2.45 N ATOM 9 CA PRO A 14 -17.960 -6.809 0.919 1.00 2.40 C ATOM 10 C PRO A 14 -17.030 -5.996 1.830 1.00 1.89 C ATOM 11 O PRO A 14 -17.477 -5.134 2.573 1.00 1.74 O ATOM 12 CB PRO A 14 -18.091 -6.194 -0.479 1.00 2.69 C ATOM 13 CG PRO A 14 -19.352 -5.338 -0.374 1.00 2.62 C ATOM 14 CD PRO A 14 -20.234 -6.121 0.597 1.00 2.57 C ATOM 0 HA PRO A 14 -17.501 -7.797 0.871 1.00 2.40 H new ATOM 0 HB2 PRO A 14 -17.219 -5.594 -0.737 1.00 2.69 H new ATOM 0 HB3 PRO A 14 -18.189 -6.961 -1.247 1.00 2.69 H new ATOM 0 HG2 PRO A 14 -19.129 -4.339 0.002 1.00 2.62 H new ATOM 0 HG3 PRO A 14 -19.834 -5.213 -1.343 1.00 2.62 H new ATOM 0 HD2 PRO A 14 -20.854 -5.449 1.190 1.00 2.57 H new ATOM 0 HD3 PRO A 14 -20.909 -6.787 0.060 1.00 2.57 H new ATOM 22 N GLN A 15 -15.736 -6.298 1.751 1.00 1.77 N ATOM 23 CA GLN A 15 -14.599 -5.754 2.495 1.00 1.40 C ATOM 24 C GLN A 15 -14.155 -4.376 1.932 1.00 1.13 C ATOM 25 O GLN A 15 -14.744 -3.894 0.969 1.00 1.34 O ATOM 26 CB GLN A 15 -13.536 -6.880 2.445 1.00 1.88 C ATOM 27 CG GLN A 15 -12.408 -6.875 3.494 1.00 1.33 C ATOM 28 CD GLN A 15 -11.238 -5.985 3.107 1.00 2.04 C ATOM 29 OE1 GLN A 15 -10.920 -5.027 3.789 1.00 3.70 O ATOM 30 NE2 GLN A 15 -10.617 -6.210 1.971 1.00 2.35 N ATOM 0 H GLN A 15 -15.423 -7.009 1.090 1.00 1.77 H new ATOM 0 HA GLN A 15 -14.823 -5.511 3.534 1.00 1.40 H new ATOM 0 HB2 GLN A 15 -14.059 -7.833 2.526 1.00 1.88 H new ATOM 0 HB3 GLN A 15 -13.072 -6.854 1.459 1.00 1.88 H new ATOM 0 HG2 GLN A 15 -12.811 -6.540 4.450 1.00 1.33 H new ATOM 0 HG3 GLN A 15 -12.049 -7.894 3.638 1.00 1.33 H new ATOM 0 HE21 GLN A 15 -10.879 -7.011 1.396 1.00 2.35 H new ATOM 0 HE22 GLN A 15 -9.873 -5.584 1.664 1.00 2.35 H new ATOM 39 N GLY A 16 -13.164 -3.705 2.535 1.00 1.04 N ATOM 40 CA GLY A 16 -12.595 -2.424 2.067 1.00 1.19 C ATOM 41 C GLY A 16 -11.407 -2.590 1.122 1.00 1.46 C ATOM 42 O GLY A 16 -11.051 -3.693 0.704 1.00 1.76 O ATOM 0 H GLY A 16 -12.720 -4.045 3.388 1.00 1.04 H new ATOM 0 HA2 GLY A 16 -13.374 -1.854 1.561 1.00 1.19 H new ATOM 0 HA3 GLY A 16 -12.282 -1.838 2.931 1.00 1.19 H new ATOM 46 N ILE A 17 -10.764 -1.473 0.785 1.00 1.66 N ATOM 47 CA ILE A 17 -9.532 -1.502 -0.014 1.00 2.18 C ATOM 48 C ILE A 17 -8.380 -1.935 0.896 1.00 2.23 C ATOM 49 O ILE A 17 -8.251 -1.389 1.989 1.00 2.05 O ATOM 50 CB ILE A 17 -9.201 -0.140 -0.671 1.00 2.70 C ATOM 51 CG1 ILE A 17 -10.407 0.743 -1.073 1.00 2.50 C ATOM 52 CG2 ILE A 17 -8.272 -0.384 -1.877 1.00 3.72 C ATOM 53 CD1 ILE A 17 -11.251 0.204 -2.227 1.00 3.38 C ATOM 0 H ILE A 17 -11.072 -0.537 1.050 1.00 1.66 H new ATOM 0 HA ILE A 17 -9.678 -2.208 -0.832 1.00 2.18 H new ATOM 0 HB ILE A 17 -8.710 0.448 0.105 1.00 2.70 H new ATOM 0 HG12 ILE A 17 -11.050 0.870 -0.202 1.00 2.50 H new ATOM 0 HG13 ILE A 17 -10.038 1.732 -1.345 1.00 2.50 H new ATOM 0 HG21 ILE A 17 -8.031 0.568 -2.349 1.00 3.72 H new ATOM 0 HG22 ILE A 17 -7.354 -0.863 -1.538 1.00 3.72 H new ATOM 0 HG23 ILE A 17 -8.774 -1.030 -2.598 1.00 3.72 H new ATOM 0 HD11 ILE A 17 -12.070 0.894 -2.432 1.00 3.38 H new ATOM 0 HD12 ILE A 17 -10.629 0.104 -3.117 1.00 3.38 H new ATOM 0 HD13 ILE A 17 -11.657 -0.771 -1.957 1.00 3.38 H new ATOM 65 N ALA A 18 -7.524 -2.850 0.433 1.00 2.64 N ATOM 66 CA ALA A 18 -6.284 -3.257 1.100 1.00 2.98 C ATOM 67 C ALA A 18 -5.230 -2.127 1.078 1.00 3.20 C ATOM 68 O ALA A 18 -4.257 -2.153 0.317 1.00 4.43 O ATOM 69 CB ALA A 18 -5.795 -4.567 0.465 1.00 3.58 C ATOM 0 H ALA A 18 -7.680 -3.344 -0.445 1.00 2.64 H new ATOM 0 HA ALA A 18 -6.469 -3.444 2.158 1.00 2.98 H new ATOM 0 HB1 ALA A 18 -4.872 -4.884 0.950 1.00 3.58 H new ATOM 0 HB2 ALA A 18 -6.555 -5.338 0.591 1.00 3.58 H new ATOM 0 HB3 ALA A 18 -5.611 -4.410 -0.598 1.00 3.58 H new ATOM 75 N GLY A 19 -5.489 -1.083 1.867 1.00 2.21 N ATOM 76 CA GLY A 19 -4.767 0.179 1.845 1.00 1.93 C ATOM 77 C GLY A 19 -4.942 0.896 0.521 1.00 1.72 C ATOM 78 O GLY A 19 -5.965 0.792 -0.147 1.00 2.47 O ATOM 0 H GLY A 19 -6.235 -1.099 2.562 1.00 2.21 H new ATOM 0 HA2 GLY A 19 -5.122 0.816 2.655 1.00 1.93 H new ATOM 0 HA3 GLY A 19 -3.707 -0.004 2.024 1.00 1.93 H new ATOM 82 N GLN A 20 -3.897 1.599 0.117 1.00 1.65 N ATOM 83 CA GLN A 20 -3.552 1.864 -1.272 1.00 1.75 C ATOM 84 C GLN A 20 -2.029 1.815 -1.351 1.00 1.48 C ATOM 85 O GLN A 20 -1.373 2.455 -0.527 1.00 1.16 O ATOM 86 CB GLN A 20 -4.137 3.205 -1.748 1.00 1.83 C ATOM 87 CG GLN A 20 -3.840 4.451 -0.888 1.00 2.02 C ATOM 88 CD GLN A 20 -2.989 5.471 -1.632 1.00 3.39 C ATOM 89 OE1 GLN A 20 -3.448 6.524 -2.037 1.00 3.70 O ATOM 90 NE2 GLN A 20 -1.728 5.189 -1.871 1.00 5.48 N ATOM 0 H GLN A 20 -3.238 2.018 0.774 1.00 1.65 H new ATOM 0 HA GLN A 20 -3.983 1.121 -1.943 1.00 1.75 H new ATOM 0 HB2 GLN A 20 -3.768 3.395 -2.756 1.00 1.83 H new ATOM 0 HB3 GLN A 20 -5.219 3.095 -1.820 1.00 1.83 H new ATOM 0 HG2 GLN A 20 -4.779 4.915 -0.586 1.00 2.02 H new ATOM 0 HG3 GLN A 20 -3.326 4.147 0.024 1.00 2.02 H new ATOM 0 HE21 GLN A 20 -1.330 4.311 -1.538 1.00 5.48 H new ATOM 0 HE22 GLN A 20 -1.147 5.848 -2.389 1.00 5.48 H new ATOM 99 N ARG A 21 -1.455 1.041 -2.286 1.00 1.90 N ATOM 100 CA ARG A 21 -0.003 0.884 -2.405 1.00 1.80 C ATOM 101 C ARG A 21 0.661 2.263 -2.494 1.00 1.23 C ATOM 102 O ARG A 21 0.253 3.078 -3.313 1.00 1.26 O ATOM 103 CB ARG A 21 0.332 0.021 -3.633 1.00 2.32 C ATOM 104 CG ARG A 21 1.790 -0.472 -3.600 1.00 2.60 C ATOM 105 CD ARG A 21 1.892 -1.989 -3.378 1.00 3.87 C ATOM 106 NE ARG A 21 1.901 -2.712 -4.667 1.00 3.42 N ATOM 107 CZ ARG A 21 1.678 -4.010 -4.856 1.00 4.37 C ATOM 108 NH1 ARG A 21 1.382 -4.832 -3.873 1.00 5.81 N ATOM 109 NH2 ARG A 21 1.758 -4.508 -6.073 1.00 4.47 N ATOM 0 H ARG A 21 -1.985 0.510 -2.977 1.00 1.90 H new ATOM 0 HA ARG A 21 0.384 0.376 -1.522 1.00 1.80 H new ATOM 0 HB2 ARG A 21 -0.341 -0.835 -3.671 1.00 2.32 H new ATOM 0 HB3 ARG A 21 0.164 0.599 -4.541 1.00 2.32 H new ATOM 0 HG2 ARG A 21 2.280 -0.211 -4.538 1.00 2.60 H new ATOM 0 HG3 ARG A 21 2.327 0.045 -2.805 1.00 2.60 H new ATOM 0 HD2 ARG A 21 2.801 -2.219 -2.821 1.00 3.87 H new ATOM 0 HD3 ARG A 21 1.052 -2.329 -2.772 1.00 3.87 H new ATOM 0 HE ARG A 21 2.099 -2.157 -5.500 1.00 3.42 H new ATOM 0 HH11 ARG A 21 1.315 -4.481 -2.918 1.00 5.81 H new ATOM 0 HH12 ARG A 21 1.219 -5.820 -4.066 1.00 5.81 H new ATOM 0 HH21 ARG A 21 1.989 -3.900 -6.859 1.00 4.47 H new ATOM 0 HH22 ARG A 21 1.589 -5.502 -6.230 1.00 4.47 H new ATOM 123 N GLY A 22 1.646 2.520 -1.628 1.00 1.42 N ATOM 124 CA GLY A 22 2.168 3.873 -1.380 1.00 1.72 C ATOM 125 C GLY A 22 3.000 4.387 -2.544 1.00 1.84 C ATOM 126 O GLY A 22 2.505 5.115 -3.392 1.00 3.18 O ATOM 0 H GLY A 22 2.107 1.796 -1.077 1.00 1.42 H new ATOM 0 HA2 GLY A 22 1.337 4.555 -1.200 1.00 1.72 H new ATOM 0 HA3 GLY A 22 2.776 3.866 -0.475 1.00 1.72 H new ATOM 130 N VAL A 23 4.270 4.000 -2.558 1.00 1.12 N ATOM 131 CA VAL A 23 5.225 4.308 -3.635 1.00 1.34 C ATOM 132 C VAL A 23 6.276 3.208 -3.807 1.00 1.42 C ATOM 133 O VAL A 23 6.601 2.480 -2.870 1.00 1.44 O ATOM 134 CB VAL A 23 5.919 5.691 -3.473 1.00 1.51 C ATOM 135 CG1 VAL A 23 5.317 6.696 -4.460 1.00 2.06 C ATOM 136 CG2 VAL A 23 5.880 6.310 -2.060 1.00 1.85 C ATOM 0 H VAL A 23 4.682 3.449 -1.805 1.00 1.12 H new ATOM 0 HA VAL A 23 4.620 4.357 -4.540 1.00 1.34 H new ATOM 0 HB VAL A 23 6.970 5.486 -3.676 1.00 1.51 H new ATOM 0 HG11 VAL A 23 5.808 7.662 -4.341 1.00 2.06 H new ATOM 0 HG12 VAL A 23 5.464 6.338 -5.479 1.00 2.06 H new ATOM 0 HG13 VAL A 23 4.250 6.804 -4.264 1.00 2.06 H new ATOM 0 HG21 VAL A 23 6.394 7.271 -2.069 1.00 1.85 H new ATOM 0 HG22 VAL A 23 4.844 6.456 -1.755 1.00 1.85 H new ATOM 0 HG23 VAL A 23 6.375 5.641 -1.356 1.00 1.85 H new ATOM 146 N VAL A 24 6.814 3.108 -5.023 1.00 1.60 N ATOM 147 CA VAL A 24 8.003 2.298 -5.332 1.00 1.64 C ATOM 148 C VAL A 24 9.250 2.854 -4.635 1.00 1.25 C ATOM 149 O VAL A 24 9.275 4.002 -4.188 1.00 1.25 O ATOM 150 CB VAL A 24 8.242 2.157 -6.856 1.00 2.14 C ATOM 151 CG1 VAL A 24 7.152 1.258 -7.463 1.00 2.99 C ATOM 152 CG2 VAL A 24 8.285 3.512 -7.582 1.00 2.19 C ATOM 0 H VAL A 24 6.434 3.593 -5.836 1.00 1.60 H new ATOM 0 HA VAL A 24 7.809 1.298 -4.944 1.00 1.64 H new ATOM 0 HB VAL A 24 9.223 1.702 -6.993 1.00 2.14 H new ATOM 0 HG11 VAL A 24 7.319 1.158 -8.536 1.00 2.99 H new ATOM 0 HG12 VAL A 24 7.190 0.274 -6.996 1.00 2.99 H new ATOM 0 HG13 VAL A 24 6.173 1.704 -7.288 1.00 2.99 H new ATOM 0 HG21 VAL A 24 8.455 3.349 -8.646 1.00 2.19 H new ATOM 0 HG22 VAL A 24 7.337 4.030 -7.441 1.00 2.19 H new ATOM 0 HG23 VAL A 24 9.094 4.118 -7.174 1.00 2.19 H new ATOM 162 N GLY A 25 10.283 2.024 -4.520 1.00 1.09 N ATOM 163 CA GLY A 25 11.618 2.449 -4.117 1.00 0.90 C ATOM 164 C GLY A 25 12.371 3.160 -5.243 1.00 0.96 C ATOM 165 O GLY A 25 11.881 3.259 -6.367 1.00 1.39 O ATOM 0 H GLY A 25 10.214 1.024 -4.707 1.00 1.09 H new ATOM 0 HA2 GLY A 25 11.540 3.116 -3.259 1.00 0.90 H new ATOM 0 HA3 GLY A 25 12.191 1.580 -3.794 1.00 0.90 H new ATOM 169 N LEU A 26 13.552 3.689 -4.921 1.00 0.86 N ATOM 170 CA LEU A 26 14.418 4.407 -5.857 1.00 1.09 C ATOM 171 C LEU A 26 15.574 3.506 -6.337 1.00 1.07 C ATOM 172 O LEU A 26 15.897 2.524 -5.664 1.00 0.94 O ATOM 173 CB LEU A 26 14.970 5.675 -5.169 1.00 1.39 C ATOM 174 CG LEU A 26 14.011 6.865 -4.980 1.00 1.77 C ATOM 175 CD1 LEU A 26 13.605 7.490 -6.323 1.00 2.98 C ATOM 176 CD2 LEU A 26 12.752 6.565 -4.153 1.00 3.14 C ATOM 0 H LEU A 26 13.942 3.629 -3.980 1.00 0.86 H new ATOM 0 HA LEU A 26 13.835 4.694 -6.732 1.00 1.09 H new ATOM 0 HB2 LEU A 26 15.344 5.387 -4.186 1.00 1.39 H new ATOM 0 HB3 LEU A 26 15.826 6.023 -5.746 1.00 1.39 H new ATOM 0 HG LEU A 26 14.596 7.577 -4.398 1.00 1.77 H new ATOM 0 HD11 LEU A 26 12.928 8.326 -6.146 1.00 2.98 H new ATOM 0 HD12 LEU A 26 14.495 7.847 -6.842 1.00 2.98 H new ATOM 0 HD13 LEU A 26 13.104 6.741 -6.936 1.00 2.98 H new ATOM 0 HD21 LEU A 26 12.143 7.466 -4.078 1.00 3.14 H new ATOM 0 HD22 LEU A 26 12.177 5.777 -4.639 1.00 3.14 H new ATOM 0 HD23 LEU A 26 13.042 6.239 -3.154 1.00 3.14 H new ATOM 188 N PRO A 27 16.210 3.833 -7.476 1.00 1.43 N ATOM 189 CA PRO A 27 17.560 3.388 -7.795 1.00 1.70 C ATOM 190 C PRO A 27 18.575 4.254 -7.031 1.00 1.85 C ATOM 191 O PRO A 27 18.196 5.010 -6.129 1.00 1.86 O ATOM 192 CB PRO A 27 17.643 3.570 -9.317 1.00 2.16 C ATOM 193 CG PRO A 27 16.858 4.864 -9.535 1.00 2.19 C ATOM 194 CD PRO A 27 15.742 4.770 -8.494 1.00 1.78 C ATOM 0 HA PRO A 27 17.781 2.360 -7.508 1.00 1.70 H new ATOM 0 HB2 PRO A 27 18.674 3.657 -9.660 1.00 2.16 H new ATOM 0 HB3 PRO A 27 17.199 2.730 -9.852 1.00 2.16 H new ATOM 0 HG2 PRO A 27 17.481 5.745 -9.380 1.00 2.19 H new ATOM 0 HG3 PRO A 27 16.460 4.929 -10.548 1.00 2.19 H new ATOM 0 HD2 PRO A 27 15.534 5.747 -8.057 1.00 1.78 H new ATOM 0 HD3 PRO A 27 14.815 4.420 -8.948 1.00 1.78 H new ATOM 202 N GLY A 28 19.853 4.165 -7.414 1.00 2.19 N ATOM 203 CA GLY A 28 20.810 5.259 -7.190 1.00 2.62 C ATOM 204 C GLY A 28 20.470 6.519 -7.991 1.00 3.15 C ATOM 205 O GLY A 28 20.009 6.371 -9.146 1.00 3.51 O ATOM 206 OXT GLY A 28 20.692 7.622 -7.445 1.00 3.50 O ATOM 0 H GLY A 28 20.250 3.349 -7.880 1.00 2.19 H new ATOM 0 HA2 GLY A 28 20.832 5.504 -6.128 1.00 2.62 H new ATOM 0 HA3 GLY A 28 21.811 4.921 -7.460 1.00 2.62 H new TER 210 GLY A 28 ATOM 211 N PRO B 12 -20.788 -2.037 7.601 1.00 2.79 N ATOM 212 CA PRO B 12 -20.929 -1.911 6.134 1.00 2.67 C ATOM 213 C PRO B 12 -20.278 -3.118 5.428 1.00 2.60 C ATOM 214 O PRO B 12 -20.711 -4.245 5.666 1.00 2.96 O ATOM 215 CB PRO B 12 -20.375 -0.508 5.806 1.00 2.65 C ATOM 216 CG PRO B 12 -20.566 0.302 7.100 1.00 2.79 C ATOM 217 CD PRO B 12 -21.170 -0.697 8.085 1.00 2.90 C ATOM 0 HA PRO B 12 -21.951 -1.959 5.759 1.00 2.67 H new ATOM 0 HB2 PRO B 12 -19.324 -0.555 5.520 1.00 2.65 H new ATOM 0 HB3 PRO B 12 -20.913 -0.055 4.973 1.00 2.65 H new ATOM 0 HG2 PRO B 12 -19.618 0.697 7.465 1.00 2.79 H new ATOM 0 HG3 PRO B 12 -21.227 1.154 6.942 1.00 2.79 H new ATOM 0 HD2 PRO B 12 -20.793 -0.526 9.093 1.00 2.90 H new ATOM 0 HD3 PRO B 12 -22.254 -0.594 8.128 1.00 2.90 H new ATOM 225 N GLY B 13 -19.161 -2.929 4.723 1.00 2.16 N ATOM 226 CA GLY B 13 -17.961 -3.729 5.029 1.00 1.75 C ATOM 227 C GLY B 13 -17.387 -3.402 6.426 1.00 1.73 C ATOM 228 O GLY B 13 -18.066 -2.740 7.225 1.00 2.02 O ATOM 0 H GLY B 13 -19.056 -2.257 3.963 1.00 2.16 H new ATOM 0 HA2 GLY B 13 -18.210 -4.789 4.978 1.00 1.75 H new ATOM 0 HA3 GLY B 13 -17.199 -3.544 4.272 1.00 1.75 H new ATOM 232 N PRO B 14 -16.166 -3.867 6.738 1.00 1.68 N ATOM 233 CA PRO B 14 -15.453 -3.578 7.974 1.00 1.80 C ATOM 234 C PRO B 14 -14.607 -2.298 7.788 1.00 1.85 C ATOM 235 O PRO B 14 -15.044 -1.346 7.146 1.00 2.86 O ATOM 236 CB PRO B 14 -14.643 -4.868 8.197 1.00 1.88 C ATOM 237 CG PRO B 14 -14.200 -5.234 6.781 1.00 1.74 C ATOM 238 CD PRO B 14 -15.368 -4.761 5.913 1.00 1.90 C ATOM 0 HA PRO B 14 -16.070 -3.358 8.845 1.00 1.80 H new ATOM 0 HB2 PRO B 14 -13.792 -4.703 8.858 1.00 1.88 H new ATOM 0 HB3 PRO B 14 -15.249 -5.654 8.648 1.00 1.88 H new ATOM 0 HG2 PRO B 14 -13.269 -4.736 6.509 1.00 1.74 H new ATOM 0 HG3 PRO B 14 -14.030 -6.306 6.677 1.00 1.74 H new ATOM 0 HD2 PRO B 14 -15.005 -4.246 5.023 1.00 1.90 H new ATOM 0 HD3 PRO B 14 -15.964 -5.607 5.571 1.00 1.90 H new ATOM 246 N GLN B 15 -13.384 -2.299 8.312 1.00 1.42 N ATOM 247 CA GLN B 15 -12.284 -1.390 7.995 1.00 1.48 C ATOM 248 C GLN B 15 -11.422 -2.078 6.927 1.00 1.40 C ATOM 249 O GLN B 15 -11.149 -3.272 7.063 1.00 1.77 O ATOM 250 CB GLN B 15 -11.513 -1.087 9.300 1.00 2.04 C ATOM 251 CG GLN B 15 -10.056 -0.592 9.152 1.00 2.03 C ATOM 252 CD GLN B 15 -9.015 -1.654 9.532 1.00 2.85 C ATOM 253 OE1 GLN B 15 -8.131 -1.423 10.339 1.00 4.00 O ATOM 254 NE2 GLN B 15 -9.094 -2.870 9.034 1.00 3.62 N ATOM 0 H GLN B 15 -13.116 -2.983 9.019 1.00 1.42 H new ATOM 0 HA GLN B 15 -12.621 -0.434 7.595 1.00 1.48 H new ATOM 0 HB2 GLN B 15 -12.072 -0.335 9.858 1.00 2.04 H new ATOM 0 HB3 GLN B 15 -11.504 -1.992 9.907 1.00 2.04 H new ATOM 0 HG2 GLN B 15 -9.888 -0.280 8.121 1.00 2.03 H new ATOM 0 HG3 GLN B 15 -9.913 0.288 9.779 1.00 2.03 H new ATOM 0 HE21 GLN B 15 -9.822 -3.097 8.356 1.00 3.62 H new ATOM 0 HE22 GLN B 15 -8.427 -3.585 9.326 1.00 3.62 H new ATOM 263 N GLY B 16 -10.951 -1.345 5.911 1.00 1.29 N ATOM 264 CA GLY B 16 -10.019 -1.871 4.906 1.00 1.36 C ATOM 265 C GLY B 16 -8.727 -2.363 5.553 1.00 1.80 C ATOM 266 O GLY B 16 -8.141 -1.670 6.383 1.00 1.90 O ATOM 0 H GLY B 16 -11.206 -0.369 5.762 1.00 1.29 H new ATOM 0 HA2 GLY B 16 -10.491 -2.689 4.362 1.00 1.36 H new ATOM 0 HA3 GLY B 16 -9.790 -1.094 4.177 1.00 1.36 H new ATOM 270 N ILE B 17 -8.286 -3.567 5.191 1.00 2.28 N ATOM 271 CA ILE B 17 -7.004 -4.131 5.671 1.00 2.79 C ATOM 272 C ILE B 17 -5.816 -3.242 5.247 1.00 2.63 C ATOM 273 O ILE B 17 -5.881 -2.568 4.228 1.00 2.47 O ATOM 274 CB ILE B 17 -6.846 -5.597 5.192 1.00 3.33 C ATOM 275 CG1 ILE B 17 -8.072 -6.487 5.513 1.00 3.98 C ATOM 276 CG2 ILE B 17 -5.578 -6.257 5.769 1.00 3.96 C ATOM 277 CD1 ILE B 17 -8.518 -6.507 6.983 1.00 5.87 C ATOM 0 H ILE B 17 -8.797 -4.184 4.560 1.00 2.28 H new ATOM 0 HA ILE B 17 -7.011 -4.145 6.761 1.00 2.79 H new ATOM 0 HB ILE B 17 -6.760 -5.527 4.108 1.00 3.33 H new ATOM 0 HG12 ILE B 17 -8.911 -6.151 4.903 1.00 3.98 H new ATOM 0 HG13 ILE B 17 -7.845 -7.509 5.208 1.00 3.98 H new ATOM 0 HG21 ILE B 17 -5.506 -7.283 5.408 1.00 3.96 H new ATOM 0 HG22 ILE B 17 -4.699 -5.697 5.450 1.00 3.96 H new ATOM 0 HG23 ILE B 17 -5.632 -6.258 6.858 1.00 3.96 H new ATOM 0 HD11 ILE B 17 -9.383 -7.161 7.092 1.00 5.87 H new ATOM 0 HD12 ILE B 17 -7.703 -6.876 7.606 1.00 5.87 H new ATOM 0 HD13 ILE B 17 -8.785 -5.498 7.296 1.00 5.87 H new ATOM 289 N ALA B 18 -4.729 -3.207 6.018 1.00 2.73 N ATOM 290 CA ALA B 18 -3.518 -2.448 5.679 1.00 2.58 C ATOM 291 C ALA B 18 -2.828 -2.900 4.367 1.00 2.67 C ATOM 292 O ALA B 18 -2.653 -4.096 4.122 1.00 3.01 O ATOM 293 CB ALA B 18 -2.556 -2.533 6.869 1.00 2.65 C ATOM 0 H ALA B 18 -4.660 -3.708 6.904 1.00 2.73 H new ATOM 0 HA ALA B 18 -3.815 -1.417 5.487 1.00 2.58 H new ATOM 0 HB1 ALA B 18 -1.647 -1.976 6.642 1.00 2.65 H new ATOM 0 HB2 ALA B 18 -3.032 -2.107 7.752 1.00 2.65 H new ATOM 0 HB3 ALA B 18 -2.305 -3.576 7.060 1.00 2.65 H new ATOM 299 N GLY B 19 -2.389 -1.922 3.558 1.00 2.44 N ATOM 300 CA GLY B 19 -1.551 -2.105 2.365 1.00 2.62 C ATOM 301 C GLY B 19 -0.057 -1.964 2.679 1.00 2.58 C ATOM 302 O GLY B 19 0.358 -2.060 3.832 1.00 2.90 O ATOM 0 H GLY B 19 -2.619 -0.942 3.726 1.00 2.44 H new ATOM 0 HA2 GLY B 19 -1.739 -3.090 1.939 1.00 2.62 H new ATOM 0 HA3 GLY B 19 -1.832 -1.371 1.609 1.00 2.62 H new ATOM 306 N GLN B 20 0.781 -1.754 1.660 1.00 2.51 N ATOM 307 CA GLN B 20 2.235 -1.749 1.833 1.00 2.82 C ATOM 308 C GLN B 20 2.991 -0.985 0.735 1.00 2.09 C ATOM 309 O GLN B 20 2.420 -0.526 -0.257 1.00 1.83 O ATOM 310 CB GLN B 20 2.758 -3.195 2.002 1.00 3.89 C ATOM 311 CG GLN B 20 2.847 -4.060 0.727 1.00 3.74 C ATOM 312 CD GLN B 20 1.518 -4.421 0.063 1.00 3.58 C ATOM 313 OE1 GLN B 20 1.343 -4.289 -1.141 1.00 3.54 O ATOM 314 NE2 GLN B 20 0.529 -4.889 0.792 1.00 3.98 N ATOM 0 H GLN B 20 0.474 -1.584 0.702 1.00 2.51 H new ATOM 0 HA GLN B 20 2.441 -1.192 2.747 1.00 2.82 H new ATOM 0 HB2 GLN B 20 3.751 -3.146 2.449 1.00 3.89 H new ATOM 0 HB3 GLN B 20 2.113 -3.708 2.715 1.00 3.89 H new ATOM 0 HG2 GLN B 20 3.463 -3.533 -0.002 1.00 3.74 H new ATOM 0 HG3 GLN B 20 3.368 -4.984 0.976 1.00 3.74 H new ATOM 0 HE21 GLN B 20 0.649 -5.009 1.798 1.00 3.98 H new ATOM 0 HE22 GLN B 20 -0.358 -5.133 0.352 1.00 3.98 H new ATOM 323 N ARG B 21 4.305 -0.861 0.927 1.00 1.98 N ATOM 324 CA ARG B 21 5.265 -0.315 -0.034 1.00 1.40 C ATOM 325 C ARG B 21 5.325 -1.028 -1.391 1.00 1.45 C ATOM 326 O ARG B 21 5.020 -2.211 -1.528 1.00 1.92 O ATOM 327 CB ARG B 21 6.669 -0.262 0.603 1.00 1.54 C ATOM 328 CG ARG B 21 7.234 -1.625 1.058 1.00 1.66 C ATOM 329 CD ARG B 21 7.929 -1.513 2.425 1.00 1.83 C ATOM 330 NE ARG B 21 8.470 -2.805 2.901 1.00 2.71 N ATOM 331 CZ ARG B 21 8.961 -3.049 4.117 1.00 3.45 C ATOM 332 NH1 ARG B 21 8.971 -2.126 5.059 1.00 3.81 N ATOM 333 NH2 ARG B 21 9.461 -4.234 4.407 1.00 4.54 N ATOM 0 H ARG B 21 4.750 -1.152 1.797 1.00 1.98 H new ATOM 0 HA ARG B 21 4.899 0.686 -0.264 1.00 1.40 H new ATOM 0 HB2 ARG B 21 7.360 0.179 -0.115 1.00 1.54 H new ATOM 0 HB3 ARG B 21 6.635 0.405 1.464 1.00 1.54 H new ATOM 0 HG2 ARG B 21 6.426 -2.355 1.117 1.00 1.66 H new ATOM 0 HG3 ARG B 21 7.943 -1.993 0.316 1.00 1.66 H new ATOM 0 HD2 ARG B 21 8.740 -0.788 2.357 1.00 1.83 H new ATOM 0 HD3 ARG B 21 7.219 -1.129 3.158 1.00 1.83 H new ATOM 0 HE ARG B 21 8.467 -3.581 2.238 1.00 2.71 H new ATOM 0 HH11 ARG B 21 8.597 -1.197 4.867 1.00 3.81 H new ATOM 0 HH12 ARG B 21 9.353 -2.341 5.980 1.00 3.81 H new ATOM 0 HH21 ARG B 21 9.474 -4.969 3.700 1.00 4.54 H new ATOM 0 HH22 ARG B 21 9.835 -4.416 5.338 1.00 4.54 H new ATOM 347 N GLY B 22 5.834 -0.287 -2.378 1.00 1.34 N ATOM 348 CA GLY B 22 6.345 -0.803 -3.654 1.00 1.85 C ATOM 349 C GLY B 22 7.818 -1.219 -3.543 1.00 1.87 C ATOM 350 O GLY B 22 8.309 -1.460 -2.440 1.00 2.34 O ATOM 0 H GLY B 22 5.905 0.728 -2.310 1.00 1.34 H new ATOM 0 HA2 GLY B 22 5.747 -1.659 -3.967 1.00 1.85 H new ATOM 0 HA3 GLY B 22 6.238 -0.040 -4.425 1.00 1.85 H new ATOM 354 N VAL B 23 8.510 -1.341 -4.681 1.00 1.83 N ATOM 355 CA VAL B 23 9.762 -2.117 -4.823 1.00 2.08 C ATOM 356 C VAL B 23 10.941 -1.251 -5.282 1.00 1.31 C ATOM 357 O VAL B 23 10.749 -0.308 -6.041 1.00 1.45 O ATOM 358 CB VAL B 23 9.552 -3.311 -5.794 1.00 3.17 C ATOM 359 CG1 VAL B 23 10.794 -4.212 -5.905 1.00 3.88 C ATOM 360 CG2 VAL B 23 8.370 -4.192 -5.344 1.00 4.62 C ATOM 0 H VAL B 23 8.215 -0.897 -5.551 1.00 1.83 H new ATOM 0 HA VAL B 23 10.015 -2.499 -3.834 1.00 2.08 H new ATOM 0 HB VAL B 23 9.350 -2.864 -6.767 1.00 3.17 H new ATOM 0 HG11 VAL B 23 10.590 -5.029 -6.597 1.00 3.88 H new ATOM 0 HG12 VAL B 23 11.636 -3.627 -6.274 1.00 3.88 H new ATOM 0 HG13 VAL B 23 11.037 -4.619 -4.924 1.00 3.88 H new ATOM 0 HG21 VAL B 23 8.247 -5.020 -6.042 1.00 4.62 H new ATOM 0 HG22 VAL B 23 8.568 -4.585 -4.347 1.00 4.62 H new ATOM 0 HG23 VAL B 23 7.458 -3.595 -5.324 1.00 4.62 H new ATOM 370 N VAL B 24 12.133 -1.586 -4.778 1.00 1.35 N ATOM 371 CA VAL B 24 13.443 -0.943 -4.995 1.00 1.25 C ATOM 372 C VAL B 24 13.860 -0.835 -6.472 1.00 1.16 C ATOM 373 O VAL B 24 13.373 -1.592 -7.311 1.00 1.22 O ATOM 374 CB VAL B 24 14.508 -1.709 -4.166 1.00 1.95 C ATOM 375 CG1 VAL B 24 14.700 -3.170 -4.613 1.00 3.02 C ATOM 376 CG2 VAL B 24 15.870 -1.011 -4.089 1.00 3.72 C ATOM 0 H VAL B 24 12.219 -2.386 -4.151 1.00 1.35 H new ATOM 0 HA VAL B 24 13.360 0.091 -4.660 1.00 1.25 H new ATOM 0 HB VAL B 24 14.084 -1.709 -3.162 1.00 1.95 H new ATOM 0 HG11 VAL B 24 15.459 -3.644 -3.990 1.00 3.02 H new ATOM 0 HG12 VAL B 24 13.758 -3.709 -4.511 1.00 3.02 H new ATOM 0 HG13 VAL B 24 15.020 -3.193 -5.655 1.00 3.02 H new ATOM 0 HG21 VAL B 24 16.554 -1.613 -3.492 1.00 3.72 H new ATOM 0 HG22 VAL B 24 16.275 -0.891 -5.094 1.00 3.72 H new ATOM 0 HG23 VAL B 24 15.751 -0.031 -3.627 1.00 3.72 H new ATOM 386 N GLY B 25 14.784 0.091 -6.763 1.00 1.68 N ATOM 387 CA GLY B 25 15.518 0.162 -8.027 1.00 2.10 C ATOM 388 C GLY B 25 16.717 -0.789 -8.025 1.00 2.15 C ATOM 389 O GLY B 25 16.549 -1.985 -7.797 1.00 2.23 O ATOM 0 H GLY B 25 15.046 0.828 -6.108 1.00 1.68 H new ATOM 0 HA2 GLY B 25 14.852 -0.090 -8.852 1.00 2.10 H new ATOM 0 HA3 GLY B 25 15.861 1.183 -8.195 1.00 2.10 H new ATOM 393 N LEU B 26 17.914 -0.277 -8.324 1.00 2.22 N ATOM 394 CA LEU B 26 19.114 -1.056 -8.641 1.00 2.37 C ATOM 395 C LEU B 26 20.370 -0.162 -8.622 1.00 2.47 C ATOM 396 O LEU B 26 20.216 1.066 -8.684 1.00 2.46 O ATOM 397 CB LEU B 26 18.934 -1.791 -9.996 1.00 2.68 C ATOM 398 CG LEU B 26 19.098 -0.945 -11.282 1.00 2.90 C ATOM 399 CD1 LEU B 26 19.022 -1.879 -12.500 1.00 3.85 C ATOM 400 CD2 LEU B 26 18.033 0.151 -11.438 1.00 2.62 C ATOM 0 H LEU B 26 18.080 0.729 -8.353 1.00 2.22 H new ATOM 0 HA LEU B 26 19.257 -1.816 -7.873 1.00 2.37 H new ATOM 0 HB2 LEU B 26 19.653 -2.610 -10.035 1.00 2.68 H new ATOM 0 HB3 LEU B 26 17.940 -2.238 -10.009 1.00 2.68 H new ATOM 0 HG LEU B 26 20.063 -0.444 -11.210 1.00 2.90 H new ATOM 0 HD11 LEU B 26 19.136 -1.296 -13.414 1.00 3.85 H new ATOM 0 HD12 LEU B 26 19.819 -2.620 -12.441 1.00 3.85 H new ATOM 0 HD13 LEU B 26 18.057 -2.385 -12.511 1.00 3.85 H new ATOM 0 HD21 LEU B 26 18.211 0.703 -12.361 1.00 2.62 H new ATOM 0 HD22 LEU B 26 17.044 -0.305 -11.473 1.00 2.62 H new ATOM 0 HD23 LEU B 26 18.087 0.834 -10.591 1.00 2.62 H new ATOM 412 N PRO B 27 21.576 -0.760 -8.540 1.00 2.67 N ATOM 413 CA PRO B 27 22.847 -0.095 -8.805 1.00 2.82 C ATOM 414 C PRO B 27 23.282 -0.234 -10.288 1.00 3.15 C ATOM 415 O PRO B 27 22.654 -1.030 -11.027 1.00 3.29 O ATOM 416 CB PRO B 27 23.828 -0.821 -7.882 1.00 2.85 C ATOM 417 CG PRO B 27 23.364 -2.270 -8.012 1.00 2.96 C ATOM 418 CD PRO B 27 21.849 -2.156 -8.215 1.00 2.85 C ATOM 0 HA PRO B 27 22.794 0.979 -8.625 1.00 2.82 H new ATOM 0 HB2 PRO B 27 24.862 -0.692 -8.202 1.00 2.85 H new ATOM 0 HB3 PRO B 27 23.765 -0.462 -6.855 1.00 2.85 H new ATOM 0 HG2 PRO B 27 23.843 -2.769 -8.854 1.00 2.96 H new ATOM 0 HG3 PRO B 27 23.605 -2.848 -7.120 1.00 2.96 H new ATOM 0 HD2 PRO B 27 21.515 -2.813 -9.018 1.00 2.85 H new ATOM 0 HD3 PRO B 27 21.314 -2.456 -7.314 1.00 2.85 H new TER 426 PRO B 27 ATOM 427 N PRO C 11 -22.061 1.092 1.746 1.00 3.16 N ATOM 428 CA PRO C 11 -20.743 0.892 1.087 1.00 2.90 C ATOM 429 C PRO C 11 -20.070 -0.412 1.567 1.00 2.57 C ATOM 430 O PRO C 11 -20.522 -0.970 2.577 1.00 2.56 O ATOM 431 CB PRO C 11 -19.880 2.123 1.417 1.00 2.89 C ATOM 432 CG PRO C 11 -20.441 2.588 2.759 1.00 2.95 C ATOM 433 CD PRO C 11 -21.932 2.317 2.569 1.00 3.23 C ATOM 0 HA PRO C 11 -20.866 0.792 0.009 1.00 2.90 H new ATOM 0 HB2 PRO C 11 -18.823 1.867 1.489 1.00 2.89 H new ATOM 0 HB3 PRO C 11 -19.970 2.895 0.653 1.00 2.89 H new ATOM 0 HG2 PRO C 11 -20.024 2.027 3.596 1.00 2.95 H new ATOM 0 HG3 PRO C 11 -20.235 3.642 2.948 1.00 2.95 H new ATOM 0 HD2 PRO C 11 -22.423 2.185 3.533 1.00 3.23 H new ATOM 0 HD3 PRO C 11 -22.416 3.161 2.078 1.00 3.23 H new ATOM 443 N PRO C 12 -19.007 -0.867 0.876 1.00 2.37 N ATOM 444 CA PRO C 12 -18.058 -1.869 1.363 1.00 2.10 C ATOM 445 C PRO C 12 -17.310 -1.382 2.621 1.00 1.80 C ATOM 446 O PRO C 12 -17.833 -0.566 3.383 1.00 1.89 O ATOM 447 CB PRO C 12 -17.124 -2.146 0.167 1.00 2.13 C ATOM 448 CG PRO C 12 -17.859 -1.606 -1.053 1.00 2.39 C ATOM 449 CD PRO C 12 -18.631 -0.435 -0.463 1.00 2.50 C ATOM 0 HA PRO C 12 -18.551 -2.785 1.689 1.00 2.10 H new ATOM 0 HB2 PRO C 12 -16.162 -1.651 0.297 1.00 2.13 H new ATOM 0 HB3 PRO C 12 -16.923 -3.212 0.064 1.00 2.13 H new ATOM 0 HG2 PRO C 12 -17.171 -1.288 -1.836 1.00 2.39 H new ATOM 0 HG3 PRO C 12 -18.521 -2.351 -1.493 1.00 2.39 H new ATOM 0 HD2 PRO C 12 -18.017 0.465 -0.429 1.00 2.50 H new ATOM 0 HD3 PRO C 12 -19.510 -0.199 -1.063 1.00 2.50 H new ATOM 457 N GLY C 13 -16.087 -1.865 2.858 1.00 1.56 N ATOM 458 CA GLY C 13 -15.172 -1.212 3.801 1.00 1.46 C ATOM 459 C GLY C 13 -14.603 0.077 3.176 1.00 1.43 C ATOM 460 O GLY C 13 -14.762 0.305 1.972 1.00 1.55 O ATOM 0 H GLY C 13 -15.708 -2.701 2.413 1.00 1.56 H new ATOM 0 HA2 GLY C 13 -15.698 -0.976 4.726 1.00 1.46 H new ATOM 0 HA3 GLY C 13 -14.359 -1.890 4.060 1.00 1.46 H new ATOM 464 N PRO C 14 -13.933 0.928 3.964 1.00 1.43 N ATOM 465 CA PRO C 14 -13.193 2.068 3.453 1.00 1.62 C ATOM 466 C PRO C 14 -11.861 1.618 2.838 1.00 1.69 C ATOM 467 O PRO C 14 -11.461 0.459 2.915 1.00 2.66 O ATOM 468 CB PRO C 14 -12.973 2.958 4.684 1.00 1.76 C ATOM 469 CG PRO C 14 -12.793 1.935 5.803 1.00 1.65 C ATOM 470 CD PRO C 14 -13.774 0.831 5.403 1.00 1.48 C ATOM 0 HA PRO C 14 -13.722 2.594 2.658 1.00 1.62 H new ATOM 0 HB2 PRO C 14 -12.096 3.596 4.572 1.00 1.76 H new ATOM 0 HB3 PRO C 14 -13.823 3.615 4.867 1.00 1.76 H new ATOM 0 HG2 PRO C 14 -11.768 1.568 5.856 1.00 1.65 H new ATOM 0 HG3 PRO C 14 -13.032 2.356 6.780 1.00 1.65 H new ATOM 0 HD2 PRO C 14 -13.392 -0.150 5.687 1.00 1.48 H new ATOM 0 HD3 PRO C 14 -14.731 0.959 5.909 1.00 1.48 H new ATOM 478 N GLN C 15 -11.143 2.585 2.280 1.00 1.37 N ATOM 479 CA GLN C 15 -9.686 2.629 2.227 1.00 1.14 C ATOM 480 C GLN C 15 -9.065 2.149 3.553 1.00 0.85 C ATOM 481 O GLN C 15 -9.324 2.729 4.608 1.00 1.30 O ATOM 482 CB GLN C 15 -9.279 4.091 1.946 1.00 1.28 C ATOM 483 CG GLN C 15 -7.869 4.261 1.363 1.00 1.30 C ATOM 484 CD GLN C 15 -7.897 4.143 -0.157 1.00 1.39 C ATOM 485 OE1 GLN C 15 -8.255 5.056 -0.875 1.00 1.60 O ATOM 486 NE2 GLN C 15 -7.585 3.001 -0.721 1.00 1.53 N ATOM 0 H GLN C 15 -11.577 3.393 1.834 1.00 1.37 H new ATOM 0 HA GLN C 15 -9.322 1.965 1.443 1.00 1.14 H new ATOM 0 HB2 GLN C 15 -9.999 4.528 1.254 1.00 1.28 H new ATOM 0 HB3 GLN C 15 -9.345 4.658 2.875 1.00 1.28 H new ATOM 0 HG2 GLN C 15 -7.466 5.232 1.650 1.00 1.30 H new ATOM 0 HG3 GLN C 15 -7.204 3.504 1.779 1.00 1.30 H new ATOM 0 HE21 GLN C 15 -7.281 2.215 -0.147 1.00 1.53 H new ATOM 0 HE22 GLN C 15 -7.646 2.899 -1.734 1.00 1.53 H new ATOM 495 N GLY C 16 -8.223 1.113 3.492 1.00 0.89 N ATOM 496 CA GLY C 16 -7.377 0.683 4.606 1.00 1.16 C ATOM 497 C GLY C 16 -6.170 1.594 4.816 1.00 1.35 C ATOM 498 O GLY C 16 -6.028 2.645 4.188 1.00 1.52 O ATOM 0 H GLY C 16 -8.109 0.542 2.654 1.00 0.89 H new ATOM 0 HA2 GLY C 16 -7.971 0.658 5.519 1.00 1.16 H new ATOM 0 HA3 GLY C 16 -7.031 -0.334 4.423 1.00 1.16 H new ATOM 502 N ILE C 17 -5.236 1.152 5.663 1.00 1.39 N ATOM 503 CA ILE C 17 -3.969 1.881 5.886 1.00 1.50 C ATOM 504 C ILE C 17 -3.130 1.928 4.596 1.00 1.41 C ATOM 505 O ILE C 17 -2.811 0.894 4.006 1.00 1.48 O ATOM 506 CB ILE C 17 -3.152 1.303 7.068 1.00 1.60 C ATOM 507 CG1 ILE C 17 -4.032 1.098 8.326 1.00 1.78 C ATOM 508 CG2 ILE C 17 -1.960 2.234 7.364 1.00 1.77 C ATOM 509 CD1 ILE C 17 -3.284 0.576 9.560 1.00 2.87 C ATOM 0 H ILE C 17 -5.326 0.295 6.208 1.00 1.39 H new ATOM 0 HA ILE C 17 -4.232 2.902 6.162 1.00 1.50 H new ATOM 0 HB ILE C 17 -2.777 0.319 6.787 1.00 1.60 H new ATOM 0 HG12 ILE C 17 -4.504 2.047 8.580 1.00 1.78 H new ATOM 0 HG13 ILE C 17 -4.832 0.399 8.082 1.00 1.78 H new ATOM 0 HG21 ILE C 17 -1.382 1.831 8.196 1.00 1.77 H new ATOM 0 HG22 ILE C 17 -1.325 2.304 6.481 1.00 1.77 H new ATOM 0 HG23 ILE C 17 -2.329 3.226 7.625 1.00 1.77 H new ATOM 0 HD11 ILE C 17 -3.983 0.465 10.389 1.00 2.87 H new ATOM 0 HD12 ILE C 17 -2.835 -0.391 9.331 1.00 2.87 H new ATOM 0 HD13 ILE C 17 -2.502 1.283 9.837 1.00 2.87 H new ATOM 521 N ALA C 18 -2.767 3.135 4.162 1.00 1.35 N ATOM 522 CA ALA C 18 -1.969 3.380 2.961 1.00 1.28 C ATOM 523 C ALA C 18 -0.534 2.832 3.066 1.00 1.21 C ATOM 524 O ALA C 18 0.028 2.693 4.156 1.00 1.22 O ATOM 525 CB ALA C 18 -1.985 4.886 2.660 1.00 1.36 C ATOM 0 H ALA C 18 -3.027 3.992 4.649 1.00 1.35 H new ATOM 0 HA ALA C 18 -2.419 2.833 2.132 1.00 1.28 H new ATOM 0 HB1 ALA C 18 -1.394 5.085 1.766 1.00 1.36 H new ATOM 0 HB2 ALA C 18 -3.012 5.213 2.496 1.00 1.36 H new ATOM 0 HB3 ALA C 18 -1.561 5.430 3.504 1.00 1.36 H new ATOM 531 N GLY C 19 0.089 2.556 1.914 1.00 1.19 N ATOM 532 CA GLY C 19 1.473 2.108 1.865 1.00 1.23 C ATOM 533 C GLY C 19 2.448 3.276 1.984 1.00 1.21 C ATOM 534 O GLY C 19 2.088 4.448 2.066 1.00 1.65 O ATOM 0 H GLY C 19 -0.354 2.638 0.999 1.00 1.19 H new ATOM 0 HA2 GLY C 19 1.655 1.398 2.672 1.00 1.23 H new ATOM 0 HA3 GLY C 19 1.651 1.579 0.929 1.00 1.23 H new ATOM 538 N GLN C 20 3.726 2.924 1.929 1.00 0.96 N ATOM 539 CA GLN C 20 4.847 3.854 1.984 1.00 1.03 C ATOM 540 C GLN C 20 5.793 3.573 0.807 1.00 0.81 C ATOM 541 O GLN C 20 5.372 2.995 -0.195 1.00 0.89 O ATOM 542 CB GLN C 20 5.497 3.795 3.385 1.00 1.51 C ATOM 543 CG GLN C 20 6.062 2.431 3.842 1.00 2.03 C ATOM 544 CD GLN C 20 5.015 1.338 4.079 1.00 2.45 C ATOM 545 OE1 GLN C 20 5.127 0.219 3.597 1.00 3.25 O ATOM 546 NE2 GLN C 20 3.945 1.614 4.792 1.00 2.58 N ATOM 0 H GLN C 20 4.021 1.951 1.842 1.00 0.96 H new ATOM 0 HA GLN C 20 4.525 4.888 1.861 1.00 1.03 H new ATOM 0 HB2 GLN C 20 6.307 4.523 3.413 1.00 1.51 H new ATOM 0 HB3 GLN C 20 4.755 4.116 4.116 1.00 1.51 H new ATOM 0 HG2 GLN C 20 6.769 2.078 3.091 1.00 2.03 H new ATOM 0 HG3 GLN C 20 6.624 2.579 4.764 1.00 2.03 H new ATOM 0 HE21 GLN C 20 3.831 2.540 5.203 1.00 2.58 H new ATOM 0 HE22 GLN C 20 3.229 0.902 4.934 1.00 2.58 H new ATOM 555 N ARG C 21 7.046 4.021 0.884 1.00 0.96 N ATOM 556 CA ARG C 21 8.056 3.852 -0.151 1.00 0.99 C ATOM 557 C ARG C 21 8.781 2.507 -0.043 1.00 0.91 C ATOM 558 O ARG C 21 8.909 1.952 1.052 1.00 0.95 O ATOM 559 CB ARG C 21 9.012 5.034 0.000 1.00 1.24 C ATOM 560 CG ARG C 21 9.678 5.423 -1.317 1.00 1.66 C ATOM 561 CD ARG C 21 10.422 6.748 -1.162 1.00 1.76 C ATOM 562 NE ARG C 21 9.499 7.875 -0.917 1.00 3.15 N ATOM 563 CZ ARG C 21 9.818 9.101 -0.514 1.00 4.14 C ATOM 564 NH1 ARG C 21 11.067 9.464 -0.312 1.00 4.16 N ATOM 565 NH2 ARG C 21 8.870 9.994 -0.308 1.00 5.72 N ATOM 0 H ARG C 21 7.394 4.528 1.698 1.00 0.96 H new ATOM 0 HA ARG C 21 7.600 3.839 -1.141 1.00 0.99 H new ATOM 0 HB2 ARG C 21 8.465 5.891 0.393 1.00 1.24 H new ATOM 0 HB3 ARG C 21 9.780 4.784 0.731 1.00 1.24 H new ATOM 0 HG2 ARG C 21 10.373 4.642 -1.626 1.00 1.66 H new ATOM 0 HG3 ARG C 21 8.926 5.510 -2.101 1.00 1.66 H new ATOM 0 HD2 ARG C 21 11.129 6.672 -0.336 1.00 1.76 H new ATOM 0 HD3 ARG C 21 11.004 6.945 -2.063 1.00 1.76 H new ATOM 0 HE ARG C 21 8.508 7.692 -1.074 1.00 3.15 H new ATOM 0 HH11 ARG C 21 11.823 8.797 -0.465 1.00 4.16 H new ATOM 0 HH12 ARG C 21 11.279 10.413 -0.003 1.00 4.16 H new ATOM 0 HH21 ARG C 21 7.893 9.744 -0.458 1.00 5.72 H new ATOM 0 HH22 ARG C 21 9.114 10.935 0.001 1.00 5.72 H new ATOM 579 N GLY C 22 9.277 1.996 -1.173 1.00 0.94 N ATOM 580 CA GLY C 22 10.255 0.905 -1.190 1.00 1.01 C ATOM 581 C GLY C 22 11.638 1.399 -0.750 1.00 0.92 C ATOM 582 O GLY C 22 11.828 2.592 -0.511 1.00 0.94 O ATOM 0 H GLY C 22 9.012 2.327 -2.101 1.00 0.94 H new ATOM 0 HA2 GLY C 22 9.924 0.105 -0.528 1.00 1.01 H new ATOM 0 HA3 GLY C 22 10.318 0.484 -2.193 1.00 1.01 H new ATOM 586 N VAL C 23 12.598 0.481 -0.663 1.00 1.12 N ATOM 587 CA VAL C 23 14.011 0.789 -0.375 1.00 1.29 C ATOM 588 C VAL C 23 14.582 1.725 -1.457 1.00 1.10 C ATOM 589 O VAL C 23 14.136 1.695 -2.600 1.00 0.94 O ATOM 590 CB VAL C 23 14.871 -0.498 -0.250 1.00 1.73 C ATOM 591 CG1 VAL C 23 16.194 -0.215 0.472 1.00 2.24 C ATOM 592 CG2 VAL C 23 14.140 -1.611 0.531 1.00 1.86 C ATOM 0 H VAL C 23 12.421 -0.515 -0.791 1.00 1.12 H new ATOM 0 HA VAL C 23 14.051 1.296 0.589 1.00 1.29 H new ATOM 0 HB VAL C 23 15.058 -0.831 -1.271 1.00 1.73 H new ATOM 0 HG11 VAL C 23 16.773 -1.135 0.544 1.00 2.24 H new ATOM 0 HG12 VAL C 23 16.762 0.529 -0.087 1.00 2.24 H new ATOM 0 HG13 VAL C 23 15.988 0.163 1.473 1.00 2.24 H new ATOM 0 HG21 VAL C 23 14.779 -2.492 0.593 1.00 1.86 H new ATOM 0 HG22 VAL C 23 13.909 -1.258 1.536 1.00 1.86 H new ATOM 0 HG23 VAL C 23 13.215 -1.870 0.016 1.00 1.86 H new ATOM 602 N VAL C 24 15.538 2.577 -1.100 1.00 1.29 N ATOM 603 CA VAL C 24 16.277 3.429 -2.051 1.00 1.35 C ATOM 604 C VAL C 24 17.407 2.637 -2.744 1.00 1.38 C ATOM 605 O VAL C 24 17.520 1.428 -2.534 1.00 1.43 O ATOM 606 CB VAL C 24 16.807 4.706 -1.352 1.00 1.75 C ATOM 607 CG1 VAL C 24 15.631 5.600 -0.913 1.00 2.65 C ATOM 608 CG2 VAL C 24 17.689 4.398 -0.128 1.00 2.08 C ATOM 0 H VAL C 24 15.832 2.703 -0.131 1.00 1.29 H new ATOM 0 HA VAL C 24 15.586 3.750 -2.831 1.00 1.35 H new ATOM 0 HB VAL C 24 17.427 5.223 -2.084 1.00 1.75 H new ATOM 0 HG11 VAL C 24 16.017 6.494 -0.423 1.00 2.65 H new ATOM 0 HG12 VAL C 24 15.047 5.888 -1.787 1.00 2.65 H new ATOM 0 HG13 VAL C 24 14.996 5.051 -0.218 1.00 2.65 H new ATOM 0 HG21 VAL C 24 18.030 5.332 0.319 1.00 2.08 H new ATOM 0 HG22 VAL C 24 17.111 3.835 0.605 1.00 2.08 H new ATOM 0 HG23 VAL C 24 18.551 3.809 -0.440 1.00 2.08 H new ATOM 618 N GLY C 25 18.257 3.307 -3.537 1.00 1.52 N ATOM 619 CA GLY C 25 19.454 2.711 -4.158 1.00 1.70 C ATOM 620 C GLY C 25 20.426 2.068 -3.159 1.00 1.79 C ATOM 621 O GLY C 25 20.347 2.321 -1.954 1.00 2.04 O ATOM 0 H GLY C 25 18.132 4.292 -3.769 1.00 1.52 H new ATOM 0 HA2 GLY C 25 19.138 1.956 -4.878 1.00 1.70 H new ATOM 0 HA3 GLY C 25 19.983 3.483 -4.717 1.00 1.70 H new ATOM 625 N LEU C 26 21.282 1.178 -3.678 1.00 1.93 N ATOM 626 CA LEU C 26 22.040 0.196 -2.880 1.00 2.27 C ATOM 627 C LEU C 26 23.385 0.720 -2.344 1.00 2.43 C ATOM 628 O LEU C 26 24.111 1.377 -3.121 1.00 2.53 O ATOM 629 CB LEU C 26 22.243 -1.116 -3.676 1.00 2.64 C ATOM 630 CG LEU C 26 21.065 -1.707 -4.472 1.00 3.30 C ATOM 631 CD1 LEU C 26 21.362 -3.183 -4.752 1.00 4.07 C ATOM 632 CD2 LEU C 26 19.707 -1.650 -3.775 1.00 3.75 C ATOM 0 H LEU C 26 21.473 1.116 -4.678 1.00 1.93 H new ATOM 0 HA LEU C 26 21.429 -0.001 -1.999 1.00 2.27 H new ATOM 0 HB2 LEU C 26 23.061 -0.950 -4.377 1.00 2.64 H new ATOM 0 HB3 LEU C 26 22.577 -1.878 -2.971 1.00 2.64 H new ATOM 0 HG LEU C 26 20.986 -1.092 -5.368 1.00 3.30 H new ATOM 0 HD11 LEU C 26 20.538 -3.619 -5.316 1.00 4.07 H new ATOM 0 HD12 LEU C 26 22.282 -3.266 -5.331 1.00 4.07 H new ATOM 0 HD13 LEU C 26 21.479 -3.716 -3.808 1.00 4.07 H new ATOM 0 HD21 LEU C 26 18.948 -2.091 -4.421 1.00 3.75 H new ATOM 0 HD22 LEU C 26 19.755 -2.206 -2.839 1.00 3.75 H new ATOM 0 HD23 LEU C 26 19.448 -0.612 -3.568 1.00 3.75 H new TER 644 LEU C 26