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= 0.95 K(o=-1,f=0.47) USER MOD Set 1.2: C 15 GLN : amide:sc= -1.99! K(o=-1!,f=0.47) USER MOD Single : A 15 GLN : amide:sc= 0.424 K(o=0.42,f=-2.9!) USER MOD Single : B 15 GLN : amide:sc= -0.0118 X(o=-0.012,f=-0.49) USER MOD Single : B 20 GLN : amide:sc= -0.794 K(o=-0.79,f=-3.7!) USER MOD Single : C 20 GLN : amide:sc= 0.404 K(o=0.4,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 14 -17.693 -8.183 3.113 1.00 1.97 N ATOM 9 CA PRO A 14 -16.269 -7.926 2.950 1.00 1.90 C ATOM 10 C PRO A 14 -15.818 -6.736 3.806 1.00 1.53 C ATOM 11 O PRO A 14 -16.636 -5.991 4.351 1.00 1.39 O ATOM 12 CB PRO A 14 -16.084 -7.654 1.453 1.00 2.21 C ATOM 13 CG PRO A 14 -17.398 -6.975 1.071 1.00 2.19 C ATOM 14 CD PRO A 14 -18.429 -7.683 1.957 1.00 2.17 C ATOM 0 HA PRO A 14 -15.660 -8.767 3.282 1.00 1.90 H new ATOM 0 HB2 PRO A 14 -15.225 -7.011 1.261 1.00 2.21 H new ATOM 0 HB3 PRO A 14 -15.925 -8.574 0.891 1.00 2.21 H new ATOM 0 HG2 PRO A 14 -17.369 -5.903 1.265 1.00 2.19 H new ATOM 0 HG3 PRO A 14 -17.623 -7.101 0.012 1.00 2.19 H new ATOM 0 HD2 PRO A 14 -19.217 -6.995 2.264 1.00 2.17 H new ATOM 0 HD3 PRO A 14 -18.911 -8.499 1.419 1.00 2.17 H new ATOM 22 N GLN A 15 -14.500 -6.572 3.884 1.00 1.60 N ATOM 23 CA GLN A 15 -13.787 -5.406 4.405 1.00 1.46 C ATOM 24 C GLN A 15 -13.786 -4.220 3.419 1.00 1.23 C ATOM 25 O GLN A 15 -14.536 -4.212 2.445 1.00 1.35 O ATOM 26 CB GLN A 15 -12.376 -5.870 4.832 1.00 2.09 C ATOM 27 CG GLN A 15 -11.335 -6.049 3.710 1.00 1.79 C ATOM 28 CD GLN A 15 -11.894 -6.778 2.493 1.00 1.81 C ATOM 29 OE1 GLN A 15 -12.316 -7.922 2.565 1.00 2.97 O ATOM 30 NE2 GLN A 15 -12.051 -6.127 1.369 1.00 2.09 N ATOM 0 H GLN A 15 -13.858 -7.297 3.564 1.00 1.60 H new ATOM 0 HA GLN A 15 -14.304 -5.007 5.278 1.00 1.46 H new ATOM 0 HB2 GLN A 15 -11.983 -5.148 5.548 1.00 2.09 H new ATOM 0 HB3 GLN A 15 -12.475 -6.819 5.358 1.00 2.09 H new ATOM 0 HG2 GLN A 15 -10.967 -5.070 3.403 1.00 1.79 H new ATOM 0 HG3 GLN A 15 -10.481 -6.603 4.099 1.00 1.79 H new ATOM 0 HE21 GLN A 15 -11.708 -5.170 1.282 1.00 2.09 H new ATOM 0 HE22 GLN A 15 -12.516 -6.576 0.580 1.00 2.09 H new ATOM 39 N GLY A 16 -12.951 -3.203 3.662 1.00 1.08 N ATOM 40 CA GLY A 16 -12.872 -2.002 2.814 1.00 0.97 C ATOM 41 C GLY A 16 -12.172 -2.211 1.475 1.00 1.00 C ATOM 42 O GLY A 16 -11.631 -3.284 1.193 1.00 1.50 O ATOM 0 H GLY A 16 -12.308 -3.187 4.454 1.00 1.08 H new ATOM 0 HA2 GLY A 16 -13.883 -1.639 2.627 1.00 0.97 H new ATOM 0 HA3 GLY A 16 -12.349 -1.220 3.364 1.00 0.97 H new ATOM 46 N ILE A 17 -12.183 -1.173 0.633 1.00 0.97 N ATOM 47 CA ILE A 17 -11.522 -1.233 -0.679 1.00 1.27 C ATOM 48 C ILE A 17 -10.006 -1.175 -0.495 1.00 1.14 C ATOM 49 O ILE A 17 -9.535 -0.564 0.458 1.00 1.15 O ATOM 50 CB ILE A 17 -12.033 -0.148 -1.660 1.00 1.83 C ATOM 51 CG1 ILE A 17 -11.640 1.287 -1.253 1.00 1.65 C ATOM 52 CG2 ILE A 17 -13.557 -0.286 -1.810 1.00 3.12 C ATOM 53 CD1 ILE A 17 -11.956 2.352 -2.306 1.00 2.27 C ATOM 0 H ILE A 17 -12.640 -0.283 0.833 1.00 0.97 H new ATOM 0 HA ILE A 17 -11.782 -2.185 -1.143 1.00 1.27 H new ATOM 0 HB ILE A 17 -11.545 -0.316 -2.620 1.00 1.83 H new ATOM 0 HG12 ILE A 17 -12.156 1.544 -0.328 1.00 1.65 H new ATOM 0 HG13 ILE A 17 -10.572 1.311 -1.039 1.00 1.65 H new ATOM 0 HG21 ILE A 17 -13.925 0.474 -2.499 1.00 3.12 H new ATOM 0 HG22 ILE A 17 -13.796 -1.275 -2.200 1.00 3.12 H new ATOM 0 HG23 ILE A 17 -14.032 -0.155 -0.838 1.00 3.12 H new ATOM 0 HD11 ILE A 17 -11.647 3.330 -1.938 1.00 2.27 H new ATOM 0 HD12 ILE A 17 -11.418 2.124 -3.226 1.00 2.27 H new ATOM 0 HD13 ILE A 17 -13.028 2.361 -2.505 1.00 2.27 H new ATOM 65 N ALA A 18 -9.247 -1.789 -1.397 1.00 1.18 N ATOM 66 CA ALA A 18 -7.788 -1.773 -1.363 1.00 1.26 C ATOM 67 C ALA A 18 -7.221 -0.355 -1.181 1.00 1.35 C ATOM 68 O ALA A 18 -7.619 0.595 -1.858 1.00 1.90 O ATOM 69 CB ALA A 18 -7.251 -2.428 -2.641 1.00 1.50 C ATOM 0 H ALA A 18 -9.631 -2.317 -2.180 1.00 1.18 H new ATOM 0 HA ALA A 18 -7.458 -2.342 -0.494 1.00 1.26 H new ATOM 0 HB1 ALA A 18 -6.161 -2.420 -2.624 1.00 1.50 H new ATOM 0 HB2 ALA A 18 -7.606 -3.457 -2.699 1.00 1.50 H new ATOM 0 HB3 ALA A 18 -7.604 -1.873 -3.510 1.00 1.50 H new ATOM 75 N GLY A 19 -6.285 -0.247 -0.243 1.00 0.95 N ATOM 76 CA GLY A 19 -5.386 0.874 -0.020 1.00 0.92 C ATOM 77 C GLY A 19 -4.649 1.299 -1.279 1.00 0.96 C ATOM 78 O GLY A 19 -4.372 0.498 -2.170 1.00 1.25 O ATOM 0 H GLY A 19 -6.126 -0.998 0.429 1.00 0.95 H new ATOM 0 HA2 GLY A 19 -5.956 1.720 0.364 1.00 0.92 H new ATOM 0 HA3 GLY A 19 -4.660 0.604 0.747 1.00 0.92 H new ATOM 82 N GLN A 20 -4.365 2.594 -1.355 1.00 1.01 N ATOM 83 CA GLN A 20 -3.931 3.229 -2.593 1.00 1.14 C ATOM 84 C GLN A 20 -2.437 2.968 -2.806 1.00 1.13 C ATOM 85 O GLN A 20 -1.654 3.119 -1.872 1.00 1.19 O ATOM 86 CB GLN A 20 -4.275 4.730 -2.552 1.00 1.36 C ATOM 87 CG GLN A 20 -5.791 5.002 -2.407 1.00 1.52 C ATOM 88 CD GLN A 20 -6.632 4.419 -3.546 1.00 2.77 C ATOM 89 OE1 GLN A 20 -6.162 4.225 -4.657 1.00 3.69 O ATOM 90 NE2 GLN A 20 -7.892 4.107 -3.326 1.00 3.33 N ATOM 0 H GLN A 20 -4.429 3.232 -0.562 1.00 1.01 H new ATOM 0 HA GLN A 20 -4.457 2.802 -3.447 1.00 1.14 H new ATOM 0 HB2 GLN A 20 -3.747 5.195 -1.719 1.00 1.36 H new ATOM 0 HB3 GLN A 20 -3.912 5.205 -3.464 1.00 1.36 H new ATOM 0 HG2 GLN A 20 -6.137 4.585 -1.461 1.00 1.52 H new ATOM 0 HG3 GLN A 20 -5.955 6.079 -2.360 1.00 1.52 H new ATOM 0 HE21 GLN A 20 -8.302 4.262 -2.405 1.00 3.33 H new ATOM 0 HE22 GLN A 20 -8.458 3.711 -4.076 1.00 3.33 H new ATOM 99 N ARG A 21 -2.047 2.554 -4.014 1.00 1.22 N ATOM 100 CA ARG A 21 -0.696 2.121 -4.375 1.00 1.33 C ATOM 101 C ARG A 21 0.391 3.145 -4.003 1.00 1.23 C ATOM 102 O ARG A 21 0.321 4.301 -4.423 1.00 1.34 O ATOM 103 CB ARG A 21 -0.745 1.885 -5.884 1.00 1.70 C ATOM 104 CG ARG A 21 0.543 1.321 -6.483 1.00 2.11 C ATOM 105 CD ARG A 21 0.373 1.238 -8.003 1.00 3.07 C ATOM 106 NE ARG A 21 0.424 2.579 -8.626 1.00 4.81 N ATOM 107 CZ ARG A 21 0.009 2.932 -9.840 1.00 6.09 C ATOM 108 NH1 ARG A 21 -0.511 2.064 -10.681 1.00 5.88 N ATOM 109 NH2 ARG A 21 0.128 4.189 -10.215 1.00 7.94 N ATOM 0 H ARG A 21 -2.693 2.510 -4.802 1.00 1.22 H new ATOM 0 HA ARG A 21 -0.420 1.224 -3.820 1.00 1.33 H new ATOM 0 HB2 ARG A 21 -1.563 1.199 -6.105 1.00 1.70 H new ATOM 0 HB3 ARG A 21 -0.977 2.828 -6.378 1.00 1.70 H new ATOM 0 HG2 ARG A 21 1.390 1.959 -6.230 1.00 2.11 H new ATOM 0 HG3 ARG A 21 0.753 0.334 -6.070 1.00 2.11 H new ATOM 0 HD2 ARG A 21 1.157 0.609 -8.425 1.00 3.07 H new ATOM 0 HD3 ARG A 21 -0.579 0.762 -8.239 1.00 3.07 H new ATOM 0 HE ARG A 21 0.826 3.323 -8.056 1.00 4.81 H new ATOM 0 HH11 ARG A 21 -0.606 1.085 -10.410 1.00 5.88 H new ATOM 0 HH12 ARG A 21 -0.819 2.370 -11.604 1.00 5.88 H new ATOM 0 HH21 ARG A 21 0.533 4.875 -9.578 1.00 7.94 H new ATOM 0 HH22 ARG A 21 -0.185 4.476 -11.142 1.00 7.94 H new ATOM 123 N GLY A 22 1.428 2.700 -3.288 1.00 1.22 N ATOM 124 CA GLY A 22 2.444 3.568 -2.681 1.00 1.29 C ATOM 125 C GLY A 22 3.443 4.204 -3.644 1.00 1.42 C ATOM 126 O GLY A 22 3.681 3.720 -4.753 1.00 1.72 O ATOM 0 H GLY A 22 1.589 1.708 -3.111 1.00 1.22 H new ATOM 0 HA2 GLY A 22 1.935 4.365 -2.138 1.00 1.29 H new ATOM 0 HA3 GLY A 22 2.999 2.985 -1.946 1.00 1.29 H new ATOM 130 N VAL A 23 4.065 5.281 -3.166 1.00 1.41 N ATOM 131 CA VAL A 23 5.128 6.013 -3.879 1.00 1.55 C ATOM 132 C VAL A 23 6.438 5.215 -3.901 1.00 1.56 C ATOM 133 O VAL A 23 6.770 4.525 -2.941 1.00 1.58 O ATOM 134 CB VAL A 23 5.348 7.441 -3.326 1.00 1.81 C ATOM 135 CG1 VAL A 23 4.096 8.302 -3.554 1.00 2.57 C ATOM 136 CG2 VAL A 23 5.729 7.467 -1.836 1.00 1.93 C ATOM 0 H VAL A 23 3.845 5.682 -2.255 1.00 1.41 H new ATOM 0 HA VAL A 23 4.786 6.129 -4.907 1.00 1.55 H new ATOM 0 HB VAL A 23 6.193 7.853 -3.877 1.00 1.81 H new ATOM 0 HG11 VAL A 23 4.267 9.304 -3.159 1.00 2.57 H new ATOM 0 HG12 VAL A 23 3.886 8.363 -4.622 1.00 2.57 H new ATOM 0 HG13 VAL A 23 3.246 7.851 -3.043 1.00 2.57 H new ATOM 0 HG21 VAL A 23 5.868 8.499 -1.514 1.00 1.93 H new ATOM 0 HG22 VAL A 23 4.934 7.008 -1.249 1.00 1.93 H new ATOM 0 HG23 VAL A 23 6.656 6.913 -1.688 1.00 1.93 H new ATOM 146 N VAL A 24 7.164 5.303 -5.018 1.00 1.67 N ATOM 147 CA VAL A 24 8.327 4.462 -5.390 1.00 1.64 C ATOM 148 C VAL A 24 9.434 4.326 -4.326 1.00 1.41 C ATOM 149 O VAL A 24 9.600 5.183 -3.457 1.00 1.47 O ATOM 150 CB VAL A 24 8.962 4.930 -6.723 1.00 1.99 C ATOM 151 CG1 VAL A 24 7.918 4.865 -7.854 1.00 2.45 C ATOM 152 CG2 VAL A 24 9.540 6.355 -6.652 1.00 2.59 C ATOM 0 H VAL A 24 6.952 5.999 -5.733 1.00 1.67 H new ATOM 0 HA VAL A 24 7.890 3.469 -5.492 1.00 1.64 H new ATOM 0 HB VAL A 24 9.792 4.253 -6.924 1.00 1.99 H new ATOM 0 HG11 VAL A 24 8.372 5.196 -8.788 1.00 2.45 H new ATOM 0 HG12 VAL A 24 7.565 3.840 -7.965 1.00 2.45 H new ATOM 0 HG13 VAL A 24 7.077 5.514 -7.610 1.00 2.45 H new ATOM 0 HG21 VAL A 24 9.970 6.622 -7.618 1.00 2.59 H new ATOM 0 HG22 VAL A 24 8.745 7.058 -6.402 1.00 2.59 H new ATOM 0 HG23 VAL A 24 10.315 6.396 -5.886 1.00 2.59 H new ATOM 162 N GLY A 25 10.214 3.239 -4.417 1.00 1.28 N ATOM 163 CA GLY A 25 11.523 3.114 -3.759 1.00 1.16 C ATOM 164 C GLY A 25 12.653 3.798 -4.537 1.00 1.28 C ATOM 165 O GLY A 25 12.408 4.523 -5.501 1.00 1.81 O ATOM 0 H GLY A 25 9.951 2.413 -4.955 1.00 1.28 H new ATOM 0 HA2 GLY A 25 11.464 3.546 -2.760 1.00 1.16 H new ATOM 0 HA3 GLY A 25 11.762 2.058 -3.636 1.00 1.16 H new ATOM 169 N LEU A 26 13.888 3.610 -4.067 1.00 1.14 N ATOM 170 CA LEU A 26 15.122 4.142 -4.660 1.00 1.42 C ATOM 171 C LEU A 26 16.097 3.010 -5.042 1.00 1.15 C ATOM 172 O LEU A 26 15.939 1.892 -4.549 1.00 0.98 O ATOM 173 CB LEU A 26 15.812 5.106 -3.669 1.00 2.01 C ATOM 174 CG LEU A 26 15.139 6.480 -3.493 1.00 2.53 C ATOM 175 CD1 LEU A 26 13.883 6.444 -2.608 1.00 3.06 C ATOM 176 CD2 LEU A 26 16.145 7.448 -2.853 1.00 4.18 C ATOM 0 H LEU A 26 14.066 3.060 -3.227 1.00 1.14 H new ATOM 0 HA LEU A 26 14.850 4.680 -5.568 1.00 1.42 H new ATOM 0 HB2 LEU A 26 15.863 4.620 -2.695 1.00 2.01 H new ATOM 0 HB3 LEU A 26 16.838 5.265 -4.001 1.00 2.01 H new ATOM 0 HG LEU A 26 14.828 6.803 -4.487 1.00 2.53 H new ATOM 0 HD11 LEU A 26 13.464 7.447 -2.530 1.00 3.06 H new ATOM 0 HD12 LEU A 26 13.145 5.776 -3.051 1.00 3.06 H new ATOM 0 HD13 LEU A 26 14.148 6.083 -1.614 1.00 3.06 H new ATOM 0 HD21 LEU A 26 15.679 8.425 -2.724 1.00 4.18 H new ATOM 0 HD22 LEU A 26 16.454 7.062 -1.882 1.00 4.18 H new ATOM 0 HD23 LEU A 26 17.018 7.545 -3.499 1.00 4.18 H new ATOM 188 N PRO A 27 17.103 3.281 -5.894 1.00 1.41 N ATOM 189 CA PRO A 27 18.338 2.512 -5.958 1.00 1.51 C ATOM 190 C PRO A 27 19.277 3.043 -4.862 1.00 1.89 C ATOM 191 O PRO A 27 18.810 3.347 -3.760 1.00 2.38 O ATOM 192 CB PRO A 27 18.809 2.750 -7.401 1.00 1.78 C ATOM 193 CG PRO A 27 18.450 4.215 -7.645 1.00 2.05 C ATOM 194 CD PRO A 27 17.192 4.425 -6.797 1.00 1.87 C ATOM 0 HA PRO A 27 18.266 1.441 -5.768 1.00 1.51 H new ATOM 0 HB2 PRO A 27 19.879 2.574 -7.510 1.00 1.78 H new ATOM 0 HB3 PRO A 27 18.303 2.088 -8.104 1.00 1.78 H new ATOM 0 HG2 PRO A 27 19.256 4.882 -7.338 1.00 2.05 H new ATOM 0 HG3 PRO A 27 18.259 4.410 -8.700 1.00 2.05 H new ATOM 0 HD2 PRO A 27 17.254 5.358 -6.236 1.00 1.87 H new ATOM 0 HD3 PRO A 27 16.306 4.491 -7.428 1.00 1.87 H new ATOM 202 N GLY A 28 20.569 3.196 -5.170 1.00 1.87 N ATOM 203 CA GLY A 28 21.341 4.333 -4.636 1.00 2.27 C ATOM 204 C GLY A 28 20.925 5.684 -5.235 1.00 2.78 C ATOM 205 O GLY A 28 21.744 6.241 -5.997 1.00 3.41 O ATOM 206 OXT GLY A 28 19.797 6.145 -4.941 1.00 3.04 O ATOM 0 H GLY A 28 21.097 2.565 -5.772 1.00 1.87 H new ATOM 0 HA2 GLY A 28 21.218 4.370 -3.554 1.00 2.27 H new ATOM 0 HA3 GLY A 28 22.401 4.168 -4.831 1.00 2.27 H new ATOM 211 N PRO B 12 -20.540 -3.982 10.148 1.00 2.31 N ATOM 212 CA PRO B 12 -20.151 -3.562 8.773 1.00 1.84 C ATOM 213 C PRO B 12 -18.883 -4.316 8.352 1.00 1.70 C ATOM 214 O PRO B 12 -18.496 -5.241 9.063 1.00 2.07 O ATOM 215 CB PRO B 12 -19.957 -2.032 8.809 1.00 1.98 C ATOM 216 CG PRO B 12 -19.633 -1.751 10.278 1.00 2.41 C ATOM 217 CD PRO B 12 -20.547 -2.754 10.973 1.00 2.44 C ATOM 0 HA PRO B 12 -20.913 -3.803 8.032 1.00 1.84 H new ATOM 0 HB2 PRO B 12 -19.148 -1.714 8.151 1.00 1.98 H new ATOM 0 HB3 PRO B 12 -20.855 -1.505 8.488 1.00 1.98 H new ATOM 0 HG2 PRO B 12 -18.582 -1.922 10.509 1.00 2.41 H new ATOM 0 HG3 PRO B 12 -19.858 -0.723 10.561 1.00 2.41 H new ATOM 0 HD2 PRO B 12 -20.193 -2.964 11.982 1.00 2.44 H new ATOM 0 HD3 PRO B 12 -21.558 -2.356 11.066 1.00 2.44 H new ATOM 225 N GLY B 13 -18.240 -3.930 7.247 1.00 1.41 N ATOM 226 CA GLY B 13 -16.861 -4.337 6.988 1.00 1.20 C ATOM 227 C GLY B 13 -15.886 -3.561 7.890 1.00 1.21 C ATOM 228 O GLY B 13 -16.166 -2.398 8.199 1.00 1.36 O ATOM 0 H GLY B 13 -18.651 -3.340 6.523 1.00 1.41 H new ATOM 0 HA2 GLY B 13 -16.753 -5.407 7.164 1.00 1.20 H new ATOM 0 HA3 GLY B 13 -16.615 -4.160 5.941 1.00 1.20 H new ATOM 232 N PRO B 14 -14.760 -4.169 8.305 1.00 1.40 N ATOM 233 CA PRO B 14 -13.604 -3.459 8.850 1.00 1.63 C ATOM 234 C PRO B 14 -12.871 -2.708 7.723 1.00 1.38 C ATOM 235 O PRO B 14 -13.287 -2.776 6.570 1.00 2.15 O ATOM 236 CB PRO B 14 -12.741 -4.557 9.483 1.00 2.08 C ATOM 237 CG PRO B 14 -13.006 -5.758 8.578 1.00 1.96 C ATOM 238 CD PRO B 14 -14.479 -5.592 8.204 1.00 1.73 C ATOM 0 HA PRO B 14 -13.868 -2.699 9.586 1.00 1.63 H new ATOM 0 HB2 PRO B 14 -11.686 -4.285 9.496 1.00 2.08 H new ATOM 0 HB3 PRO B 14 -13.032 -4.756 10.515 1.00 2.08 H new ATOM 0 HG2 PRO B 14 -12.363 -5.749 7.698 1.00 1.96 H new ATOM 0 HG3 PRO B 14 -12.825 -6.700 9.095 1.00 1.96 H new ATOM 0 HD2 PRO B 14 -14.669 -5.957 7.194 1.00 1.73 H new ATOM 0 HD3 PRO B 14 -15.119 -6.165 8.875 1.00 1.73 H new ATOM 246 N GLN B 15 -11.783 -1.998 8.045 1.00 1.49 N ATOM 247 CA GLN B 15 -10.951 -1.251 7.094 1.00 1.26 C ATOM 248 C GLN B 15 -10.440 -2.084 5.903 1.00 1.09 C ATOM 249 O GLN B 15 -10.446 -3.312 5.925 1.00 1.41 O ATOM 250 CB GLN B 15 -9.797 -0.609 7.879 1.00 1.70 C ATOM 251 CG GLN B 15 -9.134 0.547 7.114 1.00 2.18 C ATOM 252 CD GLN B 15 -8.210 1.368 7.991 1.00 3.36 C ATOM 253 OE1 GLN B 15 -7.010 1.446 7.797 1.00 4.17 O ATOM 254 NE2 GLN B 15 -8.740 2.000 9.009 1.00 4.42 N ATOM 0 H GLN B 15 -11.447 -1.925 9.005 1.00 1.49 H new ATOM 0 HA GLN B 15 -11.574 -0.488 6.628 1.00 1.26 H new ATOM 0 HB2 GLN B 15 -10.173 -0.240 8.833 1.00 1.70 H new ATOM 0 HB3 GLN B 15 -9.048 -1.368 8.103 1.00 1.70 H new ATOM 0 HG2 GLN B 15 -8.569 0.145 6.273 1.00 2.18 H new ATOM 0 HG3 GLN B 15 -9.907 1.194 6.699 1.00 2.18 H new ATOM 0 HE21 GLN B 15 -9.744 1.941 9.180 1.00 4.42 H new ATOM 0 HE22 GLN B 15 -8.149 2.551 9.631 1.00 4.42 H new ATOM 263 N GLY B 16 -9.989 -1.411 4.840 1.00 0.90 N ATOM 264 CA GLY B 16 -9.507 -2.090 3.628 1.00 0.78 C ATOM 265 C GLY B 16 -8.112 -2.690 3.795 1.00 0.92 C ATOM 266 O GLY B 16 -7.340 -2.285 4.664 1.00 1.11 O ATOM 0 H GLY B 16 -9.947 -0.393 4.792 1.00 0.90 H new ATOM 0 HA2 GLY B 16 -10.207 -2.881 3.359 1.00 0.78 H new ATOM 0 HA3 GLY B 16 -9.495 -1.380 2.801 1.00 0.78 H new ATOM 270 N ILE B 17 -7.757 -3.633 2.918 1.00 0.99 N ATOM 271 CA ILE B 17 -6.381 -4.165 2.851 1.00 1.18 C ATOM 272 C ILE B 17 -5.389 -3.080 2.402 1.00 1.19 C ATOM 273 O ILE B 17 -5.767 -2.157 1.688 1.00 1.12 O ATOM 274 CB ILE B 17 -6.303 -5.462 2.006 1.00 1.35 C ATOM 275 CG1 ILE B 17 -6.709 -5.325 0.518 1.00 2.53 C ATOM 276 CG2 ILE B 17 -7.177 -6.545 2.667 1.00 2.41 C ATOM 277 CD1 ILE B 17 -5.590 -4.814 -0.399 1.00 4.39 C ATOM 0 H ILE B 17 -8.399 -4.048 2.242 1.00 0.99 H new ATOM 0 HA ILE B 17 -6.081 -4.456 3.858 1.00 1.18 H new ATOM 0 HB ILE B 17 -5.246 -5.729 1.990 1.00 1.35 H new ATOM 0 HG12 ILE B 17 -7.045 -6.296 0.155 1.00 2.53 H new ATOM 0 HG13 ILE B 17 -7.559 -4.646 0.447 1.00 2.53 H new ATOM 0 HG21 ILE B 17 -7.128 -7.461 2.079 1.00 2.41 H new ATOM 0 HG22 ILE B 17 -6.813 -6.741 3.675 1.00 2.41 H new ATOM 0 HG23 ILE B 17 -8.210 -6.200 2.715 1.00 2.41 H new ATOM 0 HD11 ILE B 17 -5.960 -4.748 -1.422 1.00 4.39 H new ATOM 0 HD12 ILE B 17 -5.268 -3.828 -0.065 1.00 4.39 H new ATOM 0 HD13 ILE B 17 -4.746 -5.503 -0.362 1.00 4.39 H new ATOM 289 N ALA B 18 -4.131 -3.148 2.838 1.00 1.39 N ATOM 290 CA ALA B 18 -3.126 -2.122 2.544 1.00 1.44 C ATOM 291 C ALA B 18 -2.663 -2.086 1.075 1.00 1.47 C ATOM 292 O ALA B 18 -2.518 -3.121 0.419 1.00 1.59 O ATOM 293 CB ALA B 18 -1.929 -2.329 3.479 1.00 1.71 C ATOM 0 H ALA B 18 -3.778 -3.918 3.407 1.00 1.39 H new ATOM 0 HA ALA B 18 -3.598 -1.154 2.715 1.00 1.44 H new ATOM 0 HB1 ALA B 18 -1.171 -1.573 3.273 1.00 1.71 H new ATOM 0 HB2 ALA B 18 -2.257 -2.241 4.515 1.00 1.71 H new ATOM 0 HB3 ALA B 18 -1.506 -3.320 3.315 1.00 1.71 H new ATOM 299 N GLY B 19 -2.342 -0.875 0.605 1.00 1.43 N ATOM 300 CA GLY B 19 -1.687 -0.624 -0.678 1.00 1.53 C ATOM 301 C GLY B 19 -0.216 -1.034 -0.645 1.00 1.63 C ATOM 302 O GLY B 19 0.405 -1.149 0.415 1.00 1.77 O ATOM 0 H GLY B 19 -2.538 -0.019 1.124 1.00 1.43 H new ATOM 0 HA2 GLY B 19 -2.202 -1.175 -1.465 1.00 1.53 H new ATOM 0 HA3 GLY B 19 -1.765 0.434 -0.927 1.00 1.53 H new ATOM 306 N GLN B 20 0.353 -1.272 -1.825 1.00 1.78 N ATOM 307 CA GLN B 20 1.713 -1.796 -1.949 1.00 1.90 C ATOM 308 C GLN B 20 2.756 -0.758 -1.509 1.00 1.23 C ATOM 309 O GLN B 20 2.557 0.443 -1.687 1.00 1.39 O ATOM 310 CB GLN B 20 1.996 -2.259 -3.392 1.00 2.94 C ATOM 311 CG GLN B 20 1.032 -3.342 -3.919 1.00 2.65 C ATOM 312 CD GLN B 20 -0.365 -2.824 -4.276 1.00 3.09 C ATOM 313 OE1 GLN B 20 -0.568 -1.657 -4.575 1.00 3.69 O ATOM 314 NE2 GLN B 20 -1.390 -3.647 -4.231 1.00 3.53 N ATOM 0 H GLN B 20 -0.112 -1.108 -2.718 1.00 1.78 H new ATOM 0 HA GLN B 20 1.792 -2.658 -1.286 1.00 1.90 H new ATOM 0 HB2 GLN B 20 1.947 -1.394 -4.054 1.00 2.94 H new ATOM 0 HB3 GLN B 20 3.015 -2.642 -3.444 1.00 2.94 H new ATOM 0 HG2 GLN B 20 1.472 -3.804 -4.803 1.00 2.65 H new ATOM 0 HG3 GLN B 20 0.935 -4.123 -3.165 1.00 2.65 H new ATOM 0 HE21 GLN B 20 -1.247 -4.626 -3.984 1.00 3.53 H new ATOM 0 HE22 GLN B 20 -2.328 -3.306 -4.443 1.00 3.53 H new ATOM 323 N ARG B 21 3.902 -1.222 -0.996 1.00 1.09 N ATOM 324 CA ARG B 21 5.104 -0.385 -0.931 1.00 0.97 C ATOM 325 C ARG B 21 5.618 -0.105 -2.353 1.00 1.20 C ATOM 326 O ARG B 21 5.464 -0.947 -3.237 1.00 1.41 O ATOM 327 CB ARG B 21 6.181 -1.020 -0.022 1.00 1.13 C ATOM 328 CG ARG B 21 6.160 -0.362 1.368 1.00 2.15 C ATOM 329 CD ARG B 21 6.958 -1.112 2.442 1.00 2.06 C ATOM 330 NE ARG B 21 6.911 -0.383 3.730 1.00 3.63 N ATOM 331 CZ ARG B 21 6.549 -0.843 4.929 1.00 4.38 C ATOM 332 NH1 ARG B 21 6.222 -2.103 5.138 1.00 4.09 N ATOM 333 NH2 ARG B 21 6.511 -0.021 5.959 1.00 6.03 N ATOM 0 H ARG B 21 4.021 -2.164 -0.623 1.00 1.09 H new ATOM 0 HA ARG B 21 4.851 0.572 -0.475 1.00 0.97 H new ATOM 0 HB2 ARG B 21 6.002 -2.091 0.072 1.00 1.13 H new ATOM 0 HB3 ARG B 21 7.165 -0.900 -0.474 1.00 1.13 H new ATOM 0 HG2 ARG B 21 6.554 0.651 1.282 1.00 2.15 H new ATOM 0 HG3 ARG B 21 5.125 -0.274 1.698 1.00 2.15 H new ATOM 0 HD2 ARG B 21 6.551 -2.115 2.571 1.00 2.06 H new ATOM 0 HD3 ARG B 21 7.993 -1.226 2.120 1.00 2.06 H new ATOM 0 HE ARG B 21 7.192 0.597 3.696 1.00 3.63 H new ATOM 0 HH11 ARG B 21 6.240 -2.769 4.366 1.00 4.09 H new ATOM 0 HH12 ARG B 21 5.951 -2.411 6.072 1.00 4.09 H new ATOM 0 HH21 ARG B 21 6.758 0.961 5.837 1.00 6.03 H new ATOM 0 HH22 ARG B 21 6.235 -0.367 6.878 1.00 6.03 H new ATOM 347 N GLY B 22 6.237 1.057 -2.581 1.00 1.43 N ATOM 348 CA GLY B 22 6.777 1.432 -3.899 1.00 1.84 C ATOM 349 C GLY B 22 7.968 0.593 -4.375 1.00 1.66 C ATOM 350 O GLY B 22 8.606 -0.110 -3.592 1.00 1.95 O ATOM 0 H GLY B 22 6.380 1.766 -1.861 1.00 1.43 H new ATOM 0 HA2 GLY B 22 5.979 1.354 -4.637 1.00 1.84 H new ATOM 0 HA3 GLY B 22 7.079 2.479 -3.866 1.00 1.84 H new ATOM 354 N VAL B 23 8.283 0.704 -5.669 1.00 1.68 N ATOM 355 CA VAL B 23 9.223 -0.197 -6.355 1.00 1.75 C ATOM 356 C VAL B 23 10.696 0.114 -6.100 1.00 1.47 C ATOM 357 O VAL B 23 11.129 1.254 -6.214 1.00 1.77 O ATOM 358 CB VAL B 23 8.946 -0.333 -7.870 1.00 2.44 C ATOM 359 CG1 VAL B 23 7.601 -1.048 -8.094 1.00 3.64 C ATOM 360 CG2 VAL B 23 8.927 1.018 -8.609 1.00 3.42 C ATOM 0 H VAL B 23 7.892 1.425 -6.276 1.00 1.68 H new ATOM 0 HA VAL B 23 9.028 -1.165 -5.894 1.00 1.75 H new ATOM 0 HB VAL B 23 9.769 -0.916 -8.283 1.00 2.44 H new ATOM 0 HG11 VAL B 23 7.412 -1.141 -9.163 1.00 3.64 H new ATOM 0 HG12 VAL B 23 7.637 -2.040 -7.645 1.00 3.64 H new ATOM 0 HG13 VAL B 23 6.800 -0.470 -7.633 1.00 3.64 H new ATOM 0 HG21 VAL B 23 8.728 0.851 -9.668 1.00 3.42 H new ATOM 0 HG22 VAL B 23 8.146 1.652 -8.188 1.00 3.42 H new ATOM 0 HG23 VAL B 23 9.894 1.509 -8.495 1.00 3.42 H new ATOM 370 N VAL B 24 11.438 -0.928 -5.734 1.00 1.32 N ATOM 371 CA VAL B 24 12.824 -0.876 -5.243 1.00 1.17 C ATOM 372 C VAL B 24 13.844 -0.866 -6.391 1.00 1.06 C ATOM 373 O VAL B 24 13.546 -1.346 -7.486 1.00 1.15 O ATOM 374 CB VAL B 24 13.110 -2.049 -4.272 1.00 1.49 C ATOM 375 CG1 VAL B 24 12.039 -2.103 -3.164 1.00 2.52 C ATOM 376 CG2 VAL B 24 13.144 -3.423 -4.965 1.00 2.20 C ATOM 0 H VAL B 24 11.077 -1.881 -5.771 1.00 1.32 H new ATOM 0 HA VAL B 24 12.935 0.063 -4.700 1.00 1.17 H new ATOM 0 HB VAL B 24 14.099 -1.852 -3.858 1.00 1.49 H new ATOM 0 HG11 VAL B 24 12.254 -2.932 -2.490 1.00 2.52 H new ATOM 0 HG12 VAL B 24 12.048 -1.168 -2.603 1.00 2.52 H new ATOM 0 HG13 VAL B 24 11.057 -2.247 -3.614 1.00 2.52 H new ATOM 0 HG21 VAL B 24 13.349 -4.198 -4.226 1.00 2.20 H new ATOM 0 HG22 VAL B 24 12.180 -3.617 -5.436 1.00 2.20 H new ATOM 0 HG23 VAL B 24 13.927 -3.429 -5.724 1.00 2.20 H new ATOM 386 N GLY B 25 15.037 -0.319 -6.134 1.00 1.18 N ATOM 387 CA GLY B 25 16.136 -0.234 -7.101 1.00 1.41 C ATOM 388 C GLY B 25 17.218 -1.293 -6.881 1.00 1.41 C ATOM 389 O GLY B 25 16.910 -2.475 -6.737 1.00 1.64 O ATOM 0 H GLY B 25 15.270 0.086 -5.227 1.00 1.18 H new ATOM 0 HA2 GLY B 25 15.733 -0.340 -8.108 1.00 1.41 H new ATOM 0 HA3 GLY B 25 16.588 0.756 -7.041 1.00 1.41 H new ATOM 393 N LEU B 26 18.487 -0.870 -6.927 1.00 1.37 N ATOM 394 CA LEU B 26 19.666 -1.730 -7.040 1.00 1.62 C ATOM 395 C LEU B 26 20.978 -0.972 -6.730 1.00 1.61 C ATOM 396 O LEU B 26 20.986 0.265 -6.798 1.00 1.55 O ATOM 397 CB LEU B 26 19.715 -2.396 -8.441 1.00 2.09 C ATOM 398 CG LEU B 26 20.103 -1.500 -9.645 1.00 2.34 C ATOM 399 CD1 LEU B 26 20.285 -2.387 -10.885 1.00 3.25 C ATOM 400 CD2 LEU B 26 19.060 -0.420 -9.974 1.00 2.15 C ATOM 0 H LEU B 26 18.728 0.120 -6.885 1.00 1.37 H new ATOM 0 HA LEU B 26 19.576 -2.512 -6.286 1.00 1.62 H new ATOM 0 HB2 LEU B 26 20.423 -3.224 -8.396 1.00 2.09 H new ATOM 0 HB3 LEU B 26 18.734 -2.826 -8.644 1.00 2.09 H new ATOM 0 HG LEU B 26 21.023 -0.986 -9.367 1.00 2.34 H new ATOM 0 HD11 LEU B 26 20.558 -1.767 -11.739 1.00 3.25 H new ATOM 0 HD12 LEU B 26 21.074 -3.116 -10.698 1.00 3.25 H new ATOM 0 HD13 LEU B 26 19.352 -2.909 -11.099 1.00 3.25 H new ATOM 0 HD21 LEU B 26 19.401 0.167 -10.827 1.00 2.15 H new ATOM 0 HD22 LEU B 26 18.109 -0.894 -10.217 1.00 2.15 H new ATOM 0 HD23 LEU B 26 18.930 0.234 -9.112 1.00 2.15 H new ATOM 412 N PRO B 27 22.061 -1.712 -6.418 1.00 1.84 N ATOM 413 CA PRO B 27 23.450 -1.305 -6.655 1.00 2.06 C ATOM 414 C PRO B 27 23.877 -1.509 -8.128 1.00 2.46 C ATOM 415 O PRO B 27 23.246 -2.342 -8.822 1.00 2.66 O ATOM 416 CB PRO B 27 24.272 -2.207 -5.731 1.00 2.21 C ATOM 417 CG PRO B 27 23.501 -3.525 -5.801 1.00 2.37 C ATOM 418 CD PRO B 27 22.043 -3.080 -5.910 1.00 2.10 C ATOM 0 HA PRO B 27 23.593 -0.243 -6.456 1.00 2.06 H new ATOM 0 HB2 PRO B 27 25.300 -2.317 -6.077 1.00 2.21 H new ATOM 0 HB3 PRO B 27 24.318 -1.815 -4.715 1.00 2.21 H new ATOM 0 HG2 PRO B 27 23.804 -4.122 -6.661 1.00 2.37 H new ATOM 0 HG3 PRO B 27 23.669 -4.136 -4.914 1.00 2.37 H new ATOM 0 HD2 PRO B 27 21.487 -3.735 -6.581 1.00 2.10 H new ATOM 0 HD3 PRO B 27 21.550 -3.126 -4.939 1.00 2.10 H new ATOM 427 N PRO C 11 -22.539 -0.289 5.128 1.00 2.08 N ATOM 428 CA PRO C 11 -21.388 -0.363 4.190 1.00 1.90 C ATOM 429 C PRO C 11 -20.490 -1.578 4.507 1.00 1.70 C ATOM 430 O PRO C 11 -20.623 -2.157 5.597 1.00 1.68 O ATOM 431 CB PRO C 11 -20.609 0.960 4.327 1.00 1.92 C ATOM 432 CG PRO C 11 -20.919 1.397 5.756 1.00 2.05 C ATOM 433 CD PRO C 11 -22.383 0.981 5.873 1.00 2.20 C ATOM 0 HA PRO C 11 -21.735 -0.497 3.165 1.00 1.90 H new ATOM 0 HB2 PRO C 11 -19.540 0.816 4.172 1.00 1.92 H new ATOM 0 HB3 PRO C 11 -20.940 1.700 3.598 1.00 1.92 H new ATOM 0 HG2 PRO C 11 -20.287 0.894 6.488 1.00 2.05 H new ATOM 0 HG3 PRO C 11 -20.782 2.469 5.899 1.00 2.05 H new ATOM 0 HD2 PRO C 11 -22.663 0.851 6.918 1.00 2.20 H new ATOM 0 HD3 PRO C 11 -23.036 1.751 5.462 1.00 2.20 H new ATOM 443 N PRO C 12 -19.570 -1.935 3.592 1.00 1.63 N ATOM 444 CA PRO C 12 -18.378 -2.713 3.911 1.00 1.50 C ATOM 445 C PRO C 12 -17.412 -1.803 4.704 1.00 1.18 C ATOM 446 O PRO C 12 -17.874 -1.042 5.558 1.00 1.32 O ATOM 447 CB PRO C 12 -17.882 -3.184 2.539 1.00 1.73 C ATOM 448 CG PRO C 12 -18.197 -1.999 1.630 1.00 1.70 C ATOM 449 CD PRO C 12 -19.517 -1.484 2.202 1.00 1.76 C ATOM 0 HA PRO C 12 -18.518 -3.583 4.552 1.00 1.50 H new ATOM 0 HB2 PRO C 12 -16.816 -3.410 2.552 1.00 1.73 H new ATOM 0 HB3 PRO C 12 -18.395 -4.089 2.214 1.00 1.73 H new ATOM 0 HG2 PRO C 12 -17.415 -1.240 1.667 1.00 1.70 H new ATOM 0 HG3 PRO C 12 -18.297 -2.303 0.588 1.00 1.70 H new ATOM 0 HD2 PRO C 12 -19.567 -0.397 2.145 1.00 1.76 H new ATOM 0 HD3 PRO C 12 -20.363 -1.872 1.635 1.00 1.76 H new ATOM 457 N GLY C 13 -16.102 -1.849 4.440 1.00 0.88 N ATOM 458 CA GLY C 13 -15.153 -0.840 4.931 1.00 0.83 C ATOM 459 C GLY C 13 -15.027 0.357 3.971 1.00 0.91 C ATOM 460 O GLY C 13 -15.491 0.270 2.833 1.00 1.12 O ATOM 0 H GLY C 13 -15.669 -2.584 3.881 1.00 0.88 H new ATOM 0 HA2 GLY C 13 -15.476 -0.486 5.910 1.00 0.83 H new ATOM 0 HA3 GLY C 13 -14.174 -1.300 5.066 1.00 0.83 H new ATOM 464 N PRO C 14 -14.382 1.460 4.391 1.00 1.18 N ATOM 465 CA PRO C 14 -14.269 2.673 3.583 1.00 1.63 C ATOM 466 C PRO C 14 -13.184 2.593 2.500 1.00 1.97 C ATOM 467 O PRO C 14 -13.421 3.032 1.381 1.00 3.65 O ATOM 468 CB PRO C 14 -13.958 3.784 4.593 1.00 1.99 C ATOM 469 CG PRO C 14 -13.205 3.061 5.713 1.00 1.92 C ATOM 470 CD PRO C 14 -13.867 1.684 5.736 1.00 1.41 C ATOM 0 HA PRO C 14 -15.189 2.847 3.024 1.00 1.63 H new ATOM 0 HB2 PRO C 14 -13.351 4.572 4.147 1.00 1.99 H new ATOM 0 HB3 PRO C 14 -14.869 4.255 4.963 1.00 1.99 H new ATOM 0 HG2 PRO C 14 -12.138 2.993 5.503 1.00 1.92 H new ATOM 0 HG3 PRO C 14 -13.310 3.576 6.668 1.00 1.92 H new ATOM 0 HD2 PRO C 14 -13.149 0.911 6.012 1.00 1.41 H new ATOM 0 HD3 PRO C 14 -14.671 1.650 6.472 1.00 1.41 H new ATOM 478 N GLN C 15 -11.997 2.067 2.825 1.00 1.07 N ATOM 479 CA GLN C 15 -10.712 2.332 2.200 1.00 0.97 C ATOM 480 C GLN C 15 -9.663 1.642 3.087 1.00 0.92 C ATOM 481 O GLN C 15 -9.801 1.629 4.309 1.00 1.35 O ATOM 482 CB GLN C 15 -10.487 3.861 2.100 1.00 1.05 C ATOM 483 CG GLN C 15 -9.113 4.278 1.563 1.00 0.97 C ATOM 484 CD GLN C 15 -8.871 3.771 0.153 1.00 0.97 C ATOM 485 OE1 GLN C 15 -9.249 4.355 -0.845 1.00 1.31 O ATOM 486 NE2 GLN C 15 -8.264 2.617 0.053 1.00 0.91 N ATOM 0 H GLN C 15 -11.912 1.397 3.589 1.00 1.07 H new ATOM 0 HA GLN C 15 -10.651 1.947 1.182 1.00 0.97 H new ATOM 0 HB2 GLN C 15 -11.257 4.285 1.455 1.00 1.05 H new ATOM 0 HB3 GLN C 15 -10.622 4.299 3.089 1.00 1.05 H new ATOM 0 HG2 GLN C 15 -9.035 5.365 1.575 1.00 0.97 H new ATOM 0 HG3 GLN C 15 -8.335 3.895 2.224 1.00 0.97 H new ATOM 0 HE21 GLN C 15 -7.949 2.132 0.893 1.00 0.91 H new ATOM 0 HE22 GLN C 15 -8.105 2.202 -0.865 1.00 0.91 H new ATOM 495 N GLY C 16 -8.647 1.040 2.475 1.00 0.89 N ATOM 496 CA GLY C 16 -7.459 0.474 3.120 1.00 0.89 C ATOM 497 C GLY C 16 -6.289 1.442 3.249 1.00 0.89 C ATOM 498 O GLY C 16 -6.305 2.545 2.708 1.00 0.89 O ATOM 0 H GLY C 16 -8.626 0.926 1.462 1.00 0.89 H new ATOM 0 HA2 GLY C 16 -7.734 0.121 4.114 1.00 0.89 H new ATOM 0 HA3 GLY C 16 -7.133 -0.397 2.552 1.00 0.89 H new ATOM 502 N ILE C 17 -5.248 0.999 3.952 1.00 1.05 N ATOM 503 CA ILE C 17 -4.066 1.806 4.286 1.00 1.09 C ATOM 504 C ILE C 17 -3.309 2.237 3.021 1.00 0.99 C ATOM 505 O ILE C 17 -2.996 1.409 2.169 1.00 1.09 O ATOM 506 CB ILE C 17 -3.122 1.048 5.252 1.00 1.47 C ATOM 507 CG1 ILE C 17 -3.761 0.641 6.604 1.00 1.74 C ATOM 508 CG2 ILE C 17 -1.892 1.924 5.553 1.00 1.59 C ATOM 509 CD1 ILE C 17 -4.690 -0.581 6.554 1.00 3.13 C ATOM 0 H ILE C 17 -5.198 0.047 4.316 1.00 1.05 H new ATOM 0 HA ILE C 17 -4.419 2.704 4.792 1.00 1.09 H new ATOM 0 HB ILE C 17 -2.863 0.124 4.736 1.00 1.47 H new ATOM 0 HG12 ILE C 17 -2.962 0.439 7.318 1.00 1.74 H new ATOM 0 HG13 ILE C 17 -4.326 1.490 6.989 1.00 1.74 H new ATOM 0 HG21 ILE C 17 -1.225 1.394 6.233 1.00 1.59 H new ATOM 0 HG22 ILE C 17 -1.365 2.142 4.624 1.00 1.59 H new ATOM 0 HG23 ILE C 17 -2.214 2.857 6.015 1.00 1.59 H new ATOM 0 HD11 ILE C 17 -5.083 -0.780 7.551 1.00 3.13 H new ATOM 0 HD12 ILE C 17 -5.516 -0.382 5.871 1.00 3.13 H new ATOM 0 HD13 ILE C 17 -4.131 -1.449 6.205 1.00 3.13 H new ATOM 521 N ALA C 18 -2.964 3.523 2.925 1.00 0.98 N ATOM 522 CA ALA C 18 -2.164 4.072 1.830 1.00 1.09 C ATOM 523 C ALA C 18 -0.749 3.462 1.775 1.00 1.16 C ATOM 524 O ALA C 18 -0.052 3.349 2.792 1.00 1.26 O ATOM 525 CB ALA C 18 -2.122 5.600 1.958 1.00 1.24 C ATOM 0 H ALA C 18 -3.237 4.222 3.616 1.00 0.98 H new ATOM 0 HA ALA C 18 -2.637 3.805 0.885 1.00 1.09 H new ATOM 0 HB1 ALA C 18 -1.527 6.017 1.145 1.00 1.24 H new ATOM 0 HB2 ALA C 18 -3.136 5.997 1.907 1.00 1.24 H new ATOM 0 HB3 ALA C 18 -1.673 5.873 2.913 1.00 1.24 H new ATOM 531 N GLY C 19 -0.315 3.102 0.566 1.00 1.20 N ATOM 532 CA GLY C 19 0.921 2.384 0.308 1.00 1.29 C ATOM 533 C GLY C 19 2.131 3.251 0.621 1.00 1.11 C ATOM 534 O GLY C 19 2.166 4.451 0.347 1.00 1.19 O ATOM 0 H GLY C 19 -0.836 3.312 -0.285 1.00 1.20 H new ATOM 0 HA2 GLY C 19 0.952 1.478 0.913 1.00 1.29 H new ATOM 0 HA3 GLY C 19 0.953 2.072 -0.736 1.00 1.29 H new ATOM 538 N GLN C 20 3.136 2.640 1.230 1.00 1.07 N ATOM 539 CA GLN C 20 4.252 3.369 1.819 1.00 1.05 C ATOM 540 C GLN C 20 5.418 3.509 0.843 1.00 0.89 C ATOM 541 O GLN C 20 5.557 2.735 -0.104 1.00 0.80 O ATOM 542 CB GLN C 20 4.655 2.692 3.141 1.00 1.39 C ATOM 543 CG GLN C 20 3.550 2.823 4.207 1.00 2.07 C ATOM 544 CD GLN C 20 3.240 4.286 4.502 1.00 3.32 C ATOM 545 OE1 GLN C 20 4.116 5.045 4.882 1.00 4.69 O ATOM 546 NE2 GLN C 20 2.034 4.748 4.247 1.00 3.88 N ATOM 0 H GLN C 20 3.202 1.627 1.330 1.00 1.07 H new ATOM 0 HA GLN C 20 3.940 4.389 2.041 1.00 1.05 H new ATOM 0 HB2 GLN C 20 4.864 1.638 2.961 1.00 1.39 H new ATOM 0 HB3 GLN C 20 5.576 3.141 3.514 1.00 1.39 H new ATOM 0 HG2 GLN C 20 2.647 2.319 3.862 1.00 2.07 H new ATOM 0 HG3 GLN C 20 3.864 2.323 5.123 1.00 2.07 H new ATOM 0 HE21 GLN C 20 1.301 4.113 3.929 1.00 3.88 H new ATOM 0 HE22 GLN C 20 1.832 5.741 4.367 1.00 3.88 H new ATOM 555 N ARG C 21 6.271 4.507 1.093 1.00 1.12 N ATOM 556 CA ARG C 21 7.454 4.753 0.282 1.00 1.20 C ATOM 557 C ARG C 21 8.309 3.485 0.198 1.00 1.11 C ATOM 558 O ARG C 21 8.556 2.816 1.204 1.00 1.14 O ATOM 559 CB ARG C 21 8.179 6.007 0.789 1.00 1.52 C ATOM 560 CG ARG C 21 9.284 6.515 -0.153 1.00 1.78 C ATOM 561 CD ARG C 21 10.590 5.715 -0.074 1.00 1.41 C ATOM 562 NE ARG C 21 11.716 6.527 0.413 1.00 2.29 N ATOM 563 CZ ARG C 21 12.910 6.060 0.756 1.00 3.04 C ATOM 564 NH1 ARG C 21 13.203 4.777 0.684 1.00 3.61 N ATOM 565 NH2 ARG C 21 13.841 6.895 1.171 1.00 4.01 N ATOM 0 H ARG C 21 6.156 5.164 1.865 1.00 1.12 H new ATOM 0 HA ARG C 21 7.184 4.976 -0.750 1.00 1.20 H new ATOM 0 HB2 ARG C 21 7.448 6.802 0.937 1.00 1.52 H new ATOM 0 HB3 ARG C 21 8.617 5.792 1.764 1.00 1.52 H new ATOM 0 HG2 ARG C 21 8.914 6.487 -1.178 1.00 1.78 H new ATOM 0 HG3 ARG C 21 9.495 7.559 0.081 1.00 1.78 H new ATOM 0 HD2 ARG C 21 10.450 4.860 0.587 1.00 1.41 H new ATOM 0 HD3 ARG C 21 10.831 5.319 -1.061 1.00 1.41 H new ATOM 0 HE ARG C 21 11.567 7.533 0.494 1.00 2.29 H new ATOM 0 HH11 ARG C 21 12.503 4.111 0.357 1.00 3.61 H new ATOM 0 HH12 ARG C 21 14.130 4.450 0.955 1.00 3.61 H new ATOM 0 HH21 ARG C 21 13.642 7.894 1.227 1.00 4.01 H new ATOM 0 HH22 ARG C 21 14.761 6.543 1.436 1.00 4.01 H new ATOM 579 N GLY C 22 8.750 3.147 -1.014 1.00 1.11 N ATOM 580 CA GLY C 22 9.442 1.888 -1.296 1.00 1.09 C ATOM 581 C GLY C 22 10.829 1.802 -0.666 1.00 1.04 C ATOM 582 O GLY C 22 11.411 2.811 -0.266 1.00 1.08 O ATOM 0 H GLY C 22 8.636 3.743 -1.834 1.00 1.11 H new ATOM 0 HA2 GLY C 22 8.834 1.059 -0.933 1.00 1.09 H new ATOM 0 HA3 GLY C 22 9.534 1.767 -2.375 1.00 1.09 H new ATOM 586 N VAL C 23 11.377 0.594 -0.594 1.00 1.17 N ATOM 587 CA VAL C 23 12.742 0.352 -0.097 1.00 1.29 C ATOM 588 C VAL C 23 13.781 1.005 -1.031 1.00 1.07 C ATOM 589 O VAL C 23 13.508 1.250 -2.202 1.00 0.99 O ATOM 590 CB VAL C 23 13.045 -1.158 0.109 1.00 1.61 C ATOM 591 CG1 VAL C 23 14.132 -1.344 1.178 1.00 2.03 C ATOM 592 CG2 VAL C 23 11.806 -1.958 0.562 1.00 1.94 C ATOM 0 H VAL C 23 10.890 -0.256 -0.879 1.00 1.17 H new ATOM 0 HA VAL C 23 12.813 0.818 0.886 1.00 1.29 H new ATOM 0 HB VAL C 23 13.373 -1.534 -0.860 1.00 1.61 H new ATOM 0 HG11 VAL C 23 14.333 -2.407 1.311 1.00 2.03 H new ATOM 0 HG12 VAL C 23 15.044 -0.839 0.861 1.00 2.03 H new ATOM 0 HG13 VAL C 23 13.791 -0.918 2.122 1.00 2.03 H new ATOM 0 HG21 VAL C 23 12.077 -3.006 0.690 1.00 1.94 H new ATOM 0 HG22 VAL C 23 11.441 -1.559 1.509 1.00 1.94 H new ATOM 0 HG23 VAL C 23 11.024 -1.875 -0.192 1.00 1.94 H new ATOM 602 N VAL C 24 14.953 1.324 -0.495 1.00 1.20 N ATOM 603 CA VAL C 24 16.130 1.768 -1.258 1.00 1.31 C ATOM 604 C VAL C 24 16.803 0.576 -1.977 1.00 1.52 C ATOM 605 O VAL C 24 16.276 -0.539 -1.938 1.00 1.79 O ATOM 606 CB VAL C 24 17.129 2.518 -0.340 1.00 1.88 C ATOM 607 CG1 VAL C 24 16.459 3.750 0.308 1.00 2.22 C ATOM 608 CG2 VAL C 24 17.677 1.631 0.792 1.00 3.08 C ATOM 0 H VAL C 24 15.123 1.282 0.510 1.00 1.20 H new ATOM 0 HA VAL C 24 15.798 2.468 -2.025 1.00 1.31 H new ATOM 0 HB VAL C 24 17.955 2.819 -0.984 1.00 1.88 H new ATOM 0 HG11 VAL C 24 17.178 4.261 0.948 1.00 2.22 H new ATOM 0 HG12 VAL C 24 16.119 4.431 -0.472 1.00 2.22 H new ATOM 0 HG13 VAL C 24 15.606 3.428 0.906 1.00 2.22 H new ATOM 0 HG21 VAL C 24 18.371 2.208 1.403 1.00 3.08 H new ATOM 0 HG22 VAL C 24 16.852 1.282 1.412 1.00 3.08 H new ATOM 0 HG23 VAL C 24 18.197 0.774 0.364 1.00 3.08 H new ATOM 618 N GLY C 25 17.965 0.806 -2.603 1.00 1.76 N ATOM 619 CA GLY C 25 18.875 -0.235 -3.106 1.00 2.23 C ATOM 620 C GLY C 25 19.607 -0.975 -1.976 1.00 2.69 C ATOM 621 O GLY C 25 18.968 -1.452 -1.039 1.00 3.43 O ATOM 0 H GLY C 25 18.309 1.750 -2.779 1.00 1.76 H new ATOM 0 HA2 GLY C 25 18.308 -0.953 -3.698 1.00 2.23 H new ATOM 0 HA3 GLY C 25 19.608 0.219 -3.773 1.00 2.23 H new ATOM 625 N LEU C 26 20.930 -1.139 -2.112 1.00 2.35 N ATOM 626 CA LEU C 26 21.829 -1.782 -1.162 1.00 2.58 C ATOM 627 C LEU C 26 22.398 -0.798 -0.118 1.00 2.88 C ATOM 628 O LEU C 26 23.211 0.066 -0.514 1.00 2.80 O ATOM 629 CB LEU C 26 22.898 -2.484 -2.029 1.00 2.25 C ATOM 630 CG LEU C 26 23.734 -3.481 -1.233 1.00 3.43 C ATOM 631 CD1 LEU C 26 24.206 -4.622 -2.133 1.00 4.15 C ATOM 632 CD2 LEU C 26 24.977 -2.855 -0.603 1.00 4.87 C ATOM 0 H LEU C 26 21.424 -0.804 -2.939 1.00 2.35 H new ATOM 0 HA LEU C 26 21.312 -2.510 -0.537 1.00 2.58 H new ATOM 0 HB2 LEU C 26 22.409 -3.002 -2.854 1.00 2.25 H new ATOM 0 HB3 LEU C 26 23.555 -1.733 -2.468 1.00 2.25 H new ATOM 0 HG LEU C 26 23.081 -3.841 -0.438 1.00 3.43 H new ATOM 0 HD11 LEU C 26 24.801 -5.324 -1.549 1.00 4.15 H new ATOM 0 HD12 LEU C 26 23.341 -5.138 -2.550 1.00 4.15 H new ATOM 0 HD13 LEU C 26 24.813 -4.219 -2.944 1.00 4.15 H new ATOM 0 HD21 LEU C 26 25.528 -3.617 -0.051 1.00 4.87 H new ATOM 0 HD22 LEU C 26 25.613 -2.443 -1.386 1.00 4.87 H new ATOM 0 HD23 LEU C 26 24.678 -2.058 0.078 1.00 4.87 H new