USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 13 MET CE :methyl 143:sc= -3.58! (180deg=-4.97!) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.9 X(o=-5.5,f=-5.2) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0244) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 143:sc= -0.316 (180deg=-0.751) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -4.98 K(o=-5,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.446 0.572 -0.197 1.00 22.23 N ATOM 2 CA LYS A 1 2.183 0.318 -1.429 1.00 54.14 C ATOM 3 C LYS A 1 3.180 1.438 -1.708 1.00 12.32 C ATOM 4 O LYS A 1 2.889 2.370 -2.458 1.00 73.00 O ATOM 5 CB LYS A 1 1.215 0.179 -2.606 1.00 75.54 C ATOM 6 CG LYS A 1 1.014 -1.256 -3.062 1.00 70.51 C ATOM 7 CD LYS A 1 1.022 -1.367 -4.578 1.00 3.35 C ATOM 8 CE LYS A 1 0.197 -2.552 -5.055 1.00 11.23 C ATOM 9 NZ LYS A 1 -1.265 -2.278 -4.975 1.00 43.20 N ATOM 0 H1 LYS A 1 0.774 -0.204 -0.028 1.00 22.23 H new ATOM 0 H2 LYS A 1 2.112 0.633 0.600 1.00 22.23 H new ATOM 0 H3 LYS A 1 0.926 1.469 -0.282 1.00 22.23 H new ATOM 0 HA LYS A 1 2.735 -0.614 -1.307 1.00 54.14 H new ATOM 0 HB2 LYS A 1 0.250 0.600 -2.324 1.00 75.54 H new ATOM 0 HB3 LYS A 1 1.588 0.769 -3.444 1.00 75.54 H new ATOM 0 HG2 LYS A 1 1.802 -1.884 -2.646 1.00 70.51 H new ATOM 0 HG3 LYS A 1 0.068 -1.633 -2.674 1.00 70.51 H new ATOM 0 HD2 LYS A 1 0.627 -0.449 -5.013 1.00 3.35 H new ATOM 0 HD3 LYS A 1 2.048 -1.471 -4.931 1.00 3.35 H new ATOM 0 HE2 LYS A 1 0.466 -2.791 -6.084 1.00 11.23 H new ATOM 0 HE3 LYS A 1 0.436 -3.428 -4.451 1.00 11.23 H new ATOM 0 HZ1 LYS A 1 -1.789 -3.051 -5.432 1.00 43.20 H new ATOM 0 HZ2 LYS A 1 -1.551 -2.209 -3.978 1.00 43.20 H new ATOM 0 HZ3 LYS A 1 -1.477 -1.382 -5.459 1.00 43.20 H new ATOM 23 N VAL A 2 4.358 1.340 -1.100 1.00 12.52 N ATOM 24 CA VAL A 2 5.399 2.344 -1.284 1.00 42.15 C ATOM 25 C VAL A 2 6.782 1.753 -1.037 1.00 24.13 C ATOM 26 O VAL A 2 7.737 2.060 -1.750 1.00 31.53 O ATOM 27 CB VAL A 2 5.192 3.548 -0.346 1.00 34.42 C ATOM 28 CG1 VAL A 2 6.406 4.463 -0.374 1.00 62.23 C ATOM 29 CG2 VAL A 2 3.931 4.309 -0.727 1.00 60.11 C ATOM 0 H VAL A 2 4.615 0.575 -0.476 1.00 12.52 H new ATOM 0 HA VAL A 2 5.331 2.683 -2.318 1.00 42.15 H new ATOM 0 HB VAL A 2 5.071 3.177 0.672 1.00 34.42 H new ATOM 0 HG11 VAL A 2 6.241 5.308 0.295 1.00 62.23 H new ATOM 0 HG12 VAL A 2 7.287 3.909 -0.048 1.00 62.23 H new ATOM 0 HG13 VAL A 2 6.562 4.829 -1.389 1.00 62.23 H new ATOM 0 HG21 VAL A 2 3.800 5.156 -0.054 1.00 60.11 H new ATOM 0 HG22 VAL A 2 4.019 4.670 -1.752 1.00 60.11 H new ATOM 0 HG23 VAL A 2 3.069 3.647 -0.649 1.00 60.11 H new ATOM 39 N GLY A 3 6.883 0.902 -0.020 1.00 30.10 N ATOM 40 CA GLY A 3 8.154 0.280 0.304 1.00 14.31 C ATOM 41 C GLY A 3 8.559 -0.773 -0.708 1.00 52.32 C ATOM 42 O GLY A 3 9.699 -1.237 -0.710 1.00 2.34 O ATOM 0 H GLY A 3 6.107 0.632 0.585 1.00 30.10 H new ATOM 0 HA2 GLY A 3 8.927 1.046 0.355 1.00 14.31 H new ATOM 0 HA3 GLY A 3 8.091 -0.176 1.292 1.00 14.31 H new ATOM 46 N PHE A 4 7.623 -1.153 -1.571 1.00 54.33 N ATOM 47 CA PHE A 4 7.887 -2.160 -2.592 1.00 23.00 C ATOM 48 C PHE A 4 8.511 -1.527 -3.832 1.00 43.21 C ATOM 49 O PHE A 4 9.432 -2.084 -4.431 1.00 12.31 O ATOM 50 CB PHE A 4 6.594 -2.884 -2.971 1.00 70.43 C ATOM 51 CG PHE A 4 5.683 -3.135 -1.804 1.00 14.40 C ATOM 52 CD1 PHE A 4 4.865 -2.127 -1.318 1.00 23.03 C ATOM 53 CD2 PHE A 4 5.644 -4.377 -1.193 1.00 35.54 C ATOM 54 CE1 PHE A 4 4.025 -2.354 -0.244 1.00 21.02 C ATOM 55 CE2 PHE A 4 4.805 -4.610 -0.119 1.00 21.51 C ATOM 56 CZ PHE A 4 3.996 -3.597 0.357 1.00 71.21 C ATOM 0 H PHE A 4 6.674 -0.779 -1.584 1.00 54.33 H new ATOM 0 HA PHE A 4 8.592 -2.882 -2.180 1.00 23.00 H new ATOM 0 HB2 PHE A 4 6.062 -2.294 -3.717 1.00 70.43 H new ATOM 0 HB3 PHE A 4 6.844 -3.837 -3.438 1.00 70.43 H new ATOM 0 HD1 PHE A 4 4.884 -1.153 -1.784 1.00 23.03 H new ATOM 0 HD2 PHE A 4 6.276 -5.172 -1.559 1.00 35.54 H new ATOM 0 HE1 PHE A 4 3.392 -1.560 0.125 1.00 21.02 H new ATOM 0 HE2 PHE A 4 4.782 -5.584 0.347 1.00 21.51 H new ATOM 0 HZ PHE A 4 3.342 -3.777 1.198 1.00 71.21 H new ATOM 66 N PHE A 5 8.003 -0.359 -4.212 1.00 61.34 N ATOM 67 CA PHE A 5 8.509 0.350 -5.382 1.00 34.00 C ATOM 68 C PHE A 5 9.925 0.863 -5.137 1.00 15.21 C ATOM 69 O PHE A 5 10.741 0.929 -6.056 1.00 3.53 O ATOM 70 CB PHE A 5 7.585 1.518 -5.735 1.00 71.53 C ATOM 71 CG PHE A 5 6.136 1.131 -5.819 1.00 52.31 C ATOM 72 CD1 PHE A 5 5.370 1.011 -4.671 1.00 31.41 C ATOM 73 CD2 PHE A 5 5.540 0.888 -7.046 1.00 52.51 C ATOM 74 CE1 PHE A 5 4.036 0.656 -4.744 1.00 70.24 C ATOM 75 CE2 PHE A 5 4.206 0.534 -7.126 1.00 24.21 C ATOM 76 CZ PHE A 5 3.454 0.416 -5.974 1.00 11.14 C ATOM 0 H PHE A 5 7.242 0.116 -3.727 1.00 61.34 H new ATOM 0 HA PHE A 5 8.535 -0.350 -6.217 1.00 34.00 H new ATOM 0 HB2 PHE A 5 7.701 2.302 -4.986 1.00 71.53 H new ATOM 0 HB3 PHE A 5 7.896 1.941 -6.690 1.00 71.53 H new ATOM 0 HD1 PHE A 5 5.821 1.197 -3.707 1.00 31.41 H new ATOM 0 HD2 PHE A 5 6.124 0.976 -7.950 1.00 52.51 H new ATOM 0 HE1 PHE A 5 3.450 0.566 -3.841 1.00 70.24 H new ATOM 0 HE2 PHE A 5 3.752 0.350 -8.089 1.00 24.21 H new ATOM 0 HZ PHE A 5 2.413 0.137 -6.034 1.00 11.14 H new ATOM 86 N LYS A 6 10.208 1.226 -3.891 1.00 3.14 N ATOM 87 CA LYS A 6 11.525 1.733 -3.522 1.00 13.12 C ATOM 88 C LYS A 6 12.621 0.760 -3.945 1.00 14.03 C ATOM 89 O LYS A 6 13.719 1.172 -4.319 1.00 73.12 O ATOM 90 CB LYS A 6 11.597 1.974 -2.012 1.00 74.12 C ATOM 91 CG LYS A 6 10.823 3.198 -1.554 1.00 44.41 C ATOM 92 CD LYS A 6 11.348 4.466 -2.208 1.00 73.20 C ATOM 93 CE LYS A 6 10.896 5.709 -1.457 1.00 31.45 C ATOM 94 NZ LYS A 6 11.764 6.882 -1.753 1.00 14.02 N ATOM 0 H LYS A 6 9.543 1.179 -3.119 1.00 3.14 H new ATOM 0 HA LYS A 6 11.682 2.678 -4.042 1.00 13.12 H new ATOM 0 HB2 LYS A 6 11.212 1.096 -1.494 1.00 74.12 H new ATOM 0 HB3 LYS A 6 12.641 2.084 -1.719 1.00 74.12 H new ATOM 0 HG2 LYS A 6 9.767 3.073 -1.795 1.00 44.41 H new ATOM 0 HG3 LYS A 6 10.894 3.290 -0.470 1.00 44.41 H new ATOM 0 HD2 LYS A 6 12.437 4.436 -2.241 1.00 73.20 H new ATOM 0 HD3 LYS A 6 10.999 4.516 -3.239 1.00 73.20 H new ATOM 0 HE2 LYS A 6 9.866 5.942 -1.727 1.00 31.45 H new ATOM 0 HE3 LYS A 6 10.907 5.510 -0.385 1.00 31.45 H new ATOM 0 HZ1 LYS A 6 11.423 7.709 -1.222 1.00 14.02 H new ATOM 0 HZ2 LYS A 6 12.742 6.670 -1.472 1.00 14.02 H new ATOM 0 HZ3 LYS A 6 11.734 7.088 -2.772 1.00 14.02 H new ATOM 108 N ARG A 7 12.314 -0.532 -3.884 1.00 5.23 N ATOM 109 CA ARG A 7 13.274 -1.563 -4.261 1.00 13.12 C ATOM 110 C ARG A 7 12.873 -2.223 -5.577 1.00 31.22 C ATOM 111 O ARG A 7 13.694 -2.857 -6.239 1.00 21.02 O ATOM 112 CB ARG A 7 13.379 -2.619 -3.159 1.00 72.11 C ATOM 113 CG ARG A 7 14.461 -2.323 -2.133 1.00 74.42 C ATOM 114 CD ARG A 7 14.175 -1.035 -1.378 1.00 13.02 C ATOM 115 NE ARG A 7 15.093 -0.842 -0.259 1.00 13.55 N ATOM 116 CZ ARG A 7 14.906 0.062 0.697 1.00 3.02 C ATOM 117 NH1 ARG A 7 13.841 0.850 0.670 1.00 53.51 N ATOM 118 NH2 ARG A 7 15.787 0.178 1.683 1.00 34.12 N ATOM 0 H ARG A 7 11.409 -0.889 -3.577 1.00 5.23 H new ATOM 0 HA ARG A 7 14.246 -1.089 -4.394 1.00 13.12 H new ATOM 0 HB2 ARG A 7 12.419 -2.697 -2.650 1.00 72.11 H new ATOM 0 HB3 ARG A 7 13.578 -3.589 -3.615 1.00 72.11 H new ATOM 0 HG2 ARG A 7 14.532 -3.151 -1.428 1.00 74.42 H new ATOM 0 HG3 ARG A 7 15.427 -2.246 -2.633 1.00 74.42 H new ATOM 0 HD2 ARG A 7 14.253 -0.189 -2.061 1.00 13.02 H new ATOM 0 HD3 ARG A 7 13.150 -1.052 -1.007 1.00 13.02 H new ATOM 0 HE ARG A 7 15.923 -1.433 -0.208 1.00 13.55 H new ATOM 0 HH11 ARG A 7 13.162 0.764 -0.086 1.00 53.51 H new ATOM 0 HH12 ARG A 7 13.700 1.543 1.405 1.00 53.51 H new ATOM 0 HH21 ARG A 7 16.608 -0.427 1.707 1.00 34.12 H new ATOM 0 HH22 ARG A 7 15.643 0.872 2.417 1.00 34.12 H new ATOM 132 N GLN A 8 11.606 -2.070 -5.948 1.00 50.10 N ATOM 133 CA GLN A 8 11.097 -2.653 -7.184 1.00 12.51 C ATOM 134 C GLN A 8 11.271 -1.688 -8.353 1.00 21.25 C ATOM 135 O GLN A 8 11.725 -2.077 -9.429 1.00 73.40 O ATOM 136 CB GLN A 8 9.621 -3.022 -7.028 1.00 54.00 C ATOM 137 CG GLN A 8 9.063 -3.810 -8.202 1.00 65.34 C ATOM 138 CD GLN A 8 7.621 -4.227 -7.994 1.00 11.03 C ATOM 139 OE1 GLN A 8 6.923 -3.683 -7.138 1.00 10.43 O ATOM 140 NE2 GLN A 8 7.166 -5.198 -8.777 1.00 55.43 N ATOM 0 H GLN A 8 10.914 -1.548 -5.411 1.00 50.10 H new ATOM 0 HA GLN A 8 11.670 -3.556 -7.393 1.00 12.51 H new ATOM 0 HB2 GLN A 8 9.496 -3.607 -6.117 1.00 54.00 H new ATOM 0 HB3 GLN A 8 9.038 -2.109 -6.904 1.00 54.00 H new ATOM 0 HG2 GLN A 8 9.135 -3.206 -9.107 1.00 65.34 H new ATOM 0 HG3 GLN A 8 9.674 -4.698 -8.362 1.00 65.34 H new ATOM 0 HE21 GLN A 8 7.779 -5.621 -9.474 1.00 55.43 H new ATOM 0 HE22 GLN A 8 6.203 -5.521 -8.682 1.00 55.43 H new ATOM 149 N TYR A 9 10.908 -0.429 -8.134 1.00 31.55 N ATOM 150 CA TYR A 9 11.021 0.590 -9.170 1.00 5.14 C ATOM 151 C TYR A 9 12.483 0.841 -9.529 1.00 72.34 C ATOM 152 O TYR A 9 12.828 1.004 -10.700 1.00 14.10 O ATOM 153 CB TYR A 9 10.368 1.893 -8.706 1.00 41.11 C ATOM 154 CG TYR A 9 10.431 3.001 -9.733 1.00 60.13 C ATOM 155 CD1 TYR A 9 11.632 3.632 -10.031 1.00 4.25 C ATOM 156 CD2 TYR A 9 9.289 3.415 -10.407 1.00 52.53 C ATOM 157 CE1 TYR A 9 11.694 4.645 -10.968 1.00 2.23 C ATOM 158 CE2 TYR A 9 9.342 4.427 -11.347 1.00 75.31 C ATOM 159 CZ TYR A 9 10.546 5.039 -11.623 1.00 63.24 C ATOM 160 OH TYR A 9 10.604 6.047 -12.559 1.00 20.54 O ATOM 0 H TYR A 9 10.533 -0.090 -7.248 1.00 31.55 H new ATOM 0 HA TYR A 9 10.504 0.228 -10.059 1.00 5.14 H new ATOM 0 HB2 TYR A 9 9.325 1.698 -8.457 1.00 41.11 H new ATOM 0 HB3 TYR A 9 10.856 2.229 -7.791 1.00 41.11 H new ATOM 0 HD1 TYR A 9 12.533 3.325 -9.521 1.00 4.25 H new ATOM 0 HD2 TYR A 9 8.344 2.938 -10.193 1.00 52.53 H new ATOM 0 HE1 TYR A 9 12.636 5.126 -11.186 1.00 2.23 H new ATOM 0 HE2 TYR A 9 8.445 4.737 -11.863 1.00 75.31 H new ATOM 0 HH TYR A 9 9.710 6.202 -12.928 1.00 20.54 H new ATOM 170 N LYS A 10 13.339 0.869 -8.514 1.00 13.25 N ATOM 171 CA LYS A 10 14.764 1.098 -8.719 1.00 70.45 C ATOM 172 C LYS A 10 15.403 -0.076 -9.455 1.00 35.31 C ATOM 173 O LYS A 10 16.365 0.098 -10.202 1.00 74.40 O ATOM 174 CB LYS A 10 15.466 1.315 -7.377 1.00 71.20 C ATOM 175 CG LYS A 10 15.389 0.115 -6.449 1.00 63.44 C ATOM 176 CD LYS A 10 16.488 -0.892 -6.748 1.00 11.11 C ATOM 177 CE LYS A 10 17.256 -1.268 -5.490 1.00 41.21 C ATOM 178 NZ LYS A 10 18.118 -2.463 -5.703 1.00 60.32 N ATOM 0 H LYS A 10 13.070 0.736 -7.539 1.00 13.25 H new ATOM 0 HA LYS A 10 14.878 1.993 -9.330 1.00 70.45 H new ATOM 0 HB2 LYS A 10 16.513 1.556 -7.559 1.00 71.20 H new ATOM 0 HB3 LYS A 10 15.022 2.177 -6.880 1.00 71.20 H new ATOM 0 HG2 LYS A 10 15.471 0.448 -5.414 1.00 63.44 H new ATOM 0 HG3 LYS A 10 14.416 -0.365 -6.553 1.00 63.44 H new ATOM 0 HD2 LYS A 10 16.052 -1.787 -7.191 1.00 11.11 H new ATOM 0 HD3 LYS A 10 17.175 -0.475 -7.484 1.00 11.11 H new ATOM 0 HE2 LYS A 10 17.873 -0.426 -5.176 1.00 41.21 H new ATOM 0 HE3 LYS A 10 16.553 -1.467 -4.681 1.00 41.21 H new ATOM 0 HZ1 LYS A 10 18.625 -2.687 -4.823 1.00 60.32 H new ATOM 0 HZ2 LYS A 10 17.527 -3.273 -5.978 1.00 60.32 H new ATOM 0 HZ3 LYS A 10 18.806 -2.265 -6.457 1.00 60.32 H new ATOM 192 N GLU A 11 14.860 -1.270 -9.239 1.00 35.34 N ATOM 193 CA GLU A 11 15.377 -2.472 -9.882 1.00 61.12 C ATOM 194 C GLU A 11 14.973 -2.518 -11.353 1.00 63.31 C ATOM 195 O GLU A 11 15.762 -2.912 -12.212 1.00 1.50 O ATOM 196 CB GLU A 11 14.868 -3.723 -9.163 1.00 13.44 C ATOM 197 CG GLU A 11 15.813 -4.235 -8.089 1.00 2.51 C ATOM 198 CD GLU A 11 15.682 -5.728 -7.859 1.00 54.44 C ATOM 199 OE1 GLU A 11 16.248 -6.502 -8.659 1.00 23.35 O ATOM 200 OE2 GLU A 11 15.012 -6.121 -6.882 1.00 23.54 O ATOM 0 H GLU A 11 14.062 -1.431 -8.624 1.00 35.34 H new ATOM 0 HA GLU A 11 16.465 -2.445 -9.822 1.00 61.12 H new ATOM 0 HB2 GLU A 11 13.901 -3.503 -8.710 1.00 13.44 H new ATOM 0 HB3 GLU A 11 14.704 -4.512 -9.897 1.00 13.44 H new ATOM 0 HG2 GLU A 11 16.840 -4.004 -8.374 1.00 2.51 H new ATOM 0 HG3 GLU A 11 15.615 -3.709 -7.155 1.00 2.51 H new ATOM 207 N MET A 12 13.739 -2.114 -11.635 1.00 32.43 N ATOM 208 CA MET A 12 13.230 -2.109 -13.001 1.00 70.13 C ATOM 209 C MET A 12 13.785 -0.923 -13.783 1.00 52.34 C ATOM 210 O MET A 12 13.797 -0.930 -15.014 1.00 13.11 O ATOM 211 CB MET A 12 11.701 -2.063 -12.999 1.00 12.13 C ATOM 212 CG MET A 12 11.135 -0.695 -12.655 1.00 53.40 C ATOM 213 SD MET A 12 9.339 -0.630 -12.799 1.00 14.10 S ATOM 214 CE MET A 12 8.859 -1.884 -11.614 1.00 34.13 C ATOM 0 H MET A 12 13.073 -1.786 -10.936 1.00 32.43 H new ATOM 0 HA MET A 12 13.557 -3.028 -13.487 1.00 70.13 H new ATOM 0 HB2 MET A 12 11.335 -2.362 -13.981 1.00 12.13 H new ATOM 0 HB3 MET A 12 11.325 -2.793 -12.283 1.00 12.13 H new ATOM 0 HG2 MET A 12 11.424 -0.432 -11.637 1.00 53.40 H new ATOM 0 HG3 MET A 12 11.576 0.053 -13.315 1.00 53.40 H new ATOM 0 HE1 MET A 12 7.951 -1.570 -11.099 1.00 34.13 H new ATOM 0 HE2 MET A 12 8.674 -2.824 -12.134 1.00 34.13 H new ATOM 0 HE3 MET A 12 9.659 -2.023 -10.887 1.00 34.13 H new ATOM 224 N MET A 13 14.243 0.094 -13.061 1.00 51.40 N ATOM 225 CA MET A 13 14.800 1.287 -13.689 1.00 12.25 C ATOM 226 C MET A 13 16.274 1.087 -14.025 1.00 22.24 C ATOM 227 O MET A 13 16.755 1.561 -15.053 1.00 72.34 O ATOM 228 CB MET A 13 14.635 2.498 -12.768 1.00 54.12 C ATOM 229 CG MET A 13 15.240 3.775 -13.329 1.00 21.42 C ATOM 230 SD MET A 13 16.538 4.449 -12.274 1.00 52.23 S ATOM 231 CE MET A 13 17.930 3.432 -12.758 1.00 62.21 C ATOM 0 H MET A 13 14.240 0.116 -12.041 1.00 51.40 H new ATOM 0 HA MET A 13 14.256 1.467 -14.616 1.00 12.25 H new ATOM 0 HB2 MET A 13 13.573 2.660 -12.581 1.00 54.12 H new ATOM 0 HB3 MET A 13 15.098 2.278 -11.806 1.00 54.12 H new ATOM 0 HG2 MET A 13 15.649 3.574 -14.319 1.00 21.42 H new ATOM 0 HG3 MET A 13 14.455 4.520 -13.454 1.00 21.42 H new ATOM 0 HE1 MET A 13 18.837 4.036 -12.765 1.00 62.21 H new ATOM 0 HE2 MET A 13 18.046 2.612 -12.049 1.00 62.21 H new ATOM 0 HE3 MET A 13 17.756 3.027 -13.755 1.00 62.21 H new ATOM 241 N GLU A 14 16.986 0.382 -13.150 1.00 54.21 N ATOM 242 CA GLU A 14 18.405 0.121 -13.355 1.00 44.13 C ATOM 243 C GLU A 14 18.614 -0.937 -14.435 1.00 54.10 C ATOM 244 O GLU A 14 19.619 -0.925 -15.144 1.00 42.40 O ATOM 245 CB GLU A 14 19.057 -0.334 -12.048 1.00 3.42 C ATOM 246 CG GLU A 14 19.989 0.701 -11.440 1.00 41.31 C ATOM 247 CD GLU A 14 21.211 0.078 -10.793 1.00 53.11 C ATOM 248 OE1 GLU A 14 21.038 -0.733 -9.859 1.00 52.02 O ATOM 249 OE2 GLU A 14 22.339 0.401 -11.220 1.00 13.11 O ATOM 0 H GLU A 14 16.603 -0.018 -12.293 1.00 54.21 H new ATOM 0 HA GLU A 14 18.874 1.048 -13.683 1.00 44.13 H new ATOM 0 HB2 GLU A 14 18.276 -0.575 -11.327 1.00 3.42 H new ATOM 0 HB3 GLU A 14 19.616 -1.251 -12.231 1.00 3.42 H new ATOM 0 HG2 GLU A 14 20.308 1.397 -12.216 1.00 41.31 H new ATOM 0 HG3 GLU A 14 19.445 1.282 -10.695 1.00 41.31 H new ATOM 256 N GLU A 15 17.655 -1.851 -14.552 1.00 44.02 N ATOM 257 CA GLU A 15 17.735 -2.917 -15.544 1.00 54.22 C ATOM 258 C GLU A 15 17.429 -2.384 -16.941 1.00 53.10 C ATOM 259 O GLU A 15 17.950 -2.886 -17.936 1.00 73.23 O ATOM 260 CB GLU A 15 16.762 -4.045 -15.192 1.00 41.53 C ATOM 261 CG GLU A 15 15.338 -3.787 -15.656 1.00 63.33 C ATOM 262 CD GLU A 15 14.347 -4.774 -15.071 1.00 13.34 C ATOM 263 OE1 GLU A 15 14.789 -5.763 -14.450 1.00 10.43 O ATOM 264 OE2 GLU A 15 13.128 -4.556 -15.233 1.00 53.14 O ATOM 0 H GLU A 15 16.815 -1.874 -13.973 1.00 44.02 H new ATOM 0 HA GLU A 15 18.752 -3.309 -15.538 1.00 54.22 H new ATOM 0 HB2 GLU A 15 17.118 -4.973 -15.639 1.00 41.53 H new ATOM 0 HB3 GLU A 15 16.763 -4.190 -14.112 1.00 41.53 H new ATOM 0 HG2 GLU A 15 15.046 -2.775 -15.375 1.00 63.33 H new ATOM 0 HG3 GLU A 15 15.299 -3.840 -16.744 1.00 63.33 H new ATOM 271 N ALA A 16 16.580 -1.364 -17.006 1.00 14.42 N ATOM 272 CA ALA A 16 16.205 -0.761 -18.279 1.00 71.31 C ATOM 273 C ALA A 16 17.073 0.453 -18.588 1.00 43.54 C ATOM 274 O ALA A 16 17.032 0.992 -19.694 1.00 0.34 O ATOM 275 CB ALA A 16 14.734 -0.372 -18.266 1.00 42.42 C ATOM 0 H ALA A 16 16.139 -0.938 -16.191 1.00 14.42 H new ATOM 0 HA ALA A 16 16.367 -1.499 -19.064 1.00 71.31 H new ATOM 0 HB1 ALA A 16 14.468 0.077 -19.223 1.00 42.42 H new ATOM 0 HB2 ALA A 16 14.124 -1.260 -18.100 1.00 42.42 H new ATOM 0 HB3 ALA A 16 14.555 0.346 -17.466 1.00 42.42 H new ATOM 281 N ASN A 17 17.858 0.880 -17.604 1.00 64.14 N ATOM 282 CA ASN A 17 18.736 2.033 -17.772 1.00 20.42 C ATOM 283 C ASN A 17 20.087 1.610 -18.340 1.00 62.43 C ATOM 284 O ASN A 17 20.926 2.449 -18.666 1.00 33.21 O ATOM 285 CB ASN A 17 18.934 2.747 -16.434 1.00 4.43 C ATOM 286 CG ASN A 17 17.953 3.886 -16.235 1.00 53.24 C ATOM 287 OD1 ASN A 17 18.261 4.878 -15.575 1.00 11.31 O ATOM 288 ND2 ASN A 17 16.763 3.748 -16.808 1.00 74.32 N ATOM 0 H ASN A 17 17.904 0.445 -16.682 1.00 64.14 H new ATOM 0 HA ASN A 17 18.265 2.718 -18.476 1.00 20.42 H new ATOM 0 HB2 ASN A 17 18.822 2.029 -15.622 1.00 4.43 H new ATOM 0 HB3 ASN A 17 19.952 3.134 -16.379 1.00 4.43 H new ATOM 0 HD21 ASN A 17 16.061 4.482 -16.710 1.00 74.32 H new ATOM 0 HD22 ASN A 17 16.551 2.908 -17.347 1.00 74.32 H new ATOM 295 N GLY A 18 20.291 0.301 -18.457 1.00 74.32 N ATOM 296 CA GLY A 18 21.541 -0.211 -18.987 1.00 31.32 C ATOM 297 C GLY A 18 22.266 -1.105 -18.000 1.00 74.33 C ATOM 298 O GLY A 18 23.466 -0.951 -17.780 1.00 4.43 O ATOM 0 H GLY A 18 19.613 -0.414 -18.194 1.00 74.32 H new ATOM 0 HA2 GLY A 18 21.343 -0.770 -19.901 1.00 31.32 H new ATOM 0 HA3 GLY A 18 22.187 0.624 -19.258 1.00 31.32 H new ATOM 302 N GLN A 19 21.534 -2.042 -17.405 1.00 1.34 N ATOM 303 CA GLN A 19 22.115 -2.962 -16.434 1.00 42.12 C ATOM 304 C GLN A 19 23.432 -3.535 -16.948 1.00 52.01 C ATOM 305 O GLN A 19 24.290 -3.943 -16.165 1.00 11.12 O ATOM 306 CB GLN A 19 21.137 -4.097 -16.127 1.00 13.23 C ATOM 307 CG GLN A 19 20.887 -4.299 -14.641 1.00 22.01 C ATOM 308 CD GLN A 19 21.982 -5.105 -13.970 1.00 0.44 C ATOM 309 OE1 GLN A 19 22.110 -6.308 -14.195 1.00 61.31 O ATOM 310 NE2 GLN A 19 22.779 -4.443 -13.139 1.00 24.21 N ATOM 0 H GLN A 19 20.539 -2.184 -17.578 1.00 1.34 H new ATOM 0 HA GLN A 19 22.314 -2.406 -15.518 1.00 42.12 H new ATOM 0 HB2 GLN A 19 20.188 -3.892 -16.622 1.00 13.23 H new ATOM 0 HB3 GLN A 19 21.524 -5.024 -16.551 1.00 13.23 H new ATOM 0 HG2 GLN A 19 20.806 -3.327 -14.154 1.00 22.01 H new ATOM 0 HG3 GLN A 19 19.932 -4.805 -14.503 1.00 22.01 H new ATOM 0 HE21 GLN A 19 22.637 -3.445 -12.982 1.00 24.21 H new ATOM 0 HE22 GLN A 19 23.534 -4.932 -12.658 1.00 24.21 H new ATOM 319 N ILE A 20 23.584 -3.563 -18.268 1.00 21.12 N ATOM 320 CA ILE A 20 24.797 -4.086 -18.885 1.00 55.44 C ATOM 321 C ILE A 20 25.504 -3.011 -19.703 1.00 41.43 C ATOM 322 O ILE A 20 26.653 -3.182 -20.110 1.00 52.42 O ATOM 323 CB ILE A 20 24.491 -5.289 -19.796 1.00 34.40 C ATOM 324 CG1 ILE A 20 23.227 -6.009 -19.320 1.00 22.15 C ATOM 325 CG2 ILE A 20 25.673 -6.246 -19.824 1.00 61.31 C ATOM 326 CD1 ILE A 20 21.951 -5.434 -19.894 1.00 64.30 C ATOM 0 H ILE A 20 22.883 -3.230 -18.930 1.00 21.12 H new ATOM 0 HA ILE A 20 25.449 -4.411 -18.074 1.00 55.44 H new ATOM 0 HB ILE A 20 24.319 -4.924 -20.809 1.00 34.40 H new ATOM 0 HG12 ILE A 20 23.295 -7.063 -19.591 1.00 22.15 H new ATOM 0 HG13 ILE A 20 23.180 -5.962 -18.232 1.00 22.15 H new ATOM 0 HG21 ILE A 20 25.442 -7.091 -20.472 1.00 61.31 H new ATOM 0 HG22 ILE A 20 26.553 -5.727 -20.205 1.00 61.31 H new ATOM 0 HG23 ILE A 20 25.873 -6.607 -18.815 1.00 61.31 H new ATOM 0 HD11 ILE A 20 21.096 -5.993 -19.513 1.00 64.30 H new ATOM 0 HD12 ILE A 20 21.859 -4.388 -19.601 1.00 64.30 H new ATOM 0 HD13 ILE A 20 21.976 -5.506 -20.981 1.00 64.30 H new ATOM 338 N ALA A 21 24.811 -1.902 -19.939 1.00 15.32 N ATOM 339 CA ALA A 21 25.374 -0.797 -20.705 1.00 14.34 C ATOM 340 C ALA A 21 25.708 0.384 -19.800 1.00 1.24 C ATOM 341 O ALA A 21 25.217 0.495 -18.676 1.00 54.23 O ATOM 342 CB ALA A 21 24.409 -0.368 -21.800 1.00 15.10 C ATOM 0 H ALA A 21 23.858 -1.745 -19.610 1.00 15.32 H new ATOM 0 HA ALA A 21 26.300 -1.142 -21.166 1.00 14.34 H new ATOM 0 HB1 ALA A 21 24.843 0.458 -22.364 1.00 15.10 H new ATOM 0 HB2 ALA A 21 24.223 -1.207 -22.470 1.00 15.10 H new ATOM 0 HB3 ALA A 21 23.469 -0.047 -21.351 1.00 15.10 H new ATOM 348 N PRO A 22 26.565 1.288 -20.298 1.00 12.35 N ATOM 349 CA PRO A 22 26.984 2.477 -19.550 1.00 1.24 C ATOM 350 C PRO A 22 25.855 3.490 -19.390 1.00 63.12 C ATOM 351 O PRO A 22 26.005 4.495 -18.696 1.00 71.21 O ATOM 352 CB PRO A 22 28.108 3.060 -20.411 1.00 34.14 C ATOM 353 CG PRO A 22 27.818 2.576 -21.790 1.00 13.44 C ATOM 354 CD PRO A 22 27.190 1.220 -21.629 1.00 75.32 C ATOM 0 HA PRO A 22 27.291 2.231 -18.533 1.00 1.24 H new ATOM 0 HB2 PRO A 22 28.116 4.149 -20.367 1.00 34.14 H new ATOM 0 HB3 PRO A 22 29.086 2.720 -20.069 1.00 34.14 H new ATOM 0 HG2 PRO A 22 27.145 3.258 -22.310 1.00 13.44 H new ATOM 0 HG3 PRO A 22 28.731 2.515 -22.382 1.00 13.44 H new ATOM 0 HD2 PRO A 22 26.454 1.023 -22.409 1.00 75.32 H new ATOM 0 HD3 PRO A 22 27.933 0.424 -21.684 1.00 75.32 H new ATOM 362 N GLU A 23 24.726 3.218 -20.037 1.00 63.43 N ATOM 363 CA GLU A 23 23.573 4.107 -19.966 1.00 74.55 C ATOM 364 C GLU A 23 23.145 4.328 -18.519 1.00 13.34 C ATOM 365 O GLU A 23 22.653 5.398 -18.163 1.00 2.43 O ATOM 366 CB GLU A 23 22.406 3.530 -20.772 1.00 24.12 C ATOM 367 CG GLU A 23 22.441 3.902 -22.245 1.00 30.14 C ATOM 368 CD GLU A 23 21.056 3.993 -22.856 1.00 3.41 C ATOM 369 OE1 GLU A 23 20.459 2.932 -23.132 1.00 31.24 O ATOM 370 OE2 GLU A 23 20.570 5.126 -23.059 1.00 23.52 O ATOM 0 H GLU A 23 24.586 2.390 -20.616 1.00 63.43 H new ATOM 0 HA GLU A 23 23.860 5.068 -20.393 1.00 74.55 H new ATOM 0 HB2 GLU A 23 22.414 2.444 -20.680 1.00 24.12 H new ATOM 0 HB3 GLU A 23 21.469 3.880 -20.340 1.00 24.12 H new ATOM 0 HG2 GLU A 23 22.950 4.859 -22.362 1.00 30.14 H new ATOM 0 HG3 GLU A 23 23.026 3.161 -22.789 1.00 30.14 H new ATOM 377 N ASN A 24 23.335 3.308 -17.688 1.00 63.05 N ATOM 378 CA ASN A 24 22.968 3.390 -16.279 1.00 43.24 C ATOM 379 C ASN A 24 23.541 4.652 -15.641 1.00 14.11 C ATOM 380 O ASN A 24 24.732 4.723 -15.341 1.00 14.30 O ATOM 381 CB ASN A 24 23.467 2.154 -15.528 1.00 74.02 C ATOM 382 CG ASN A 24 22.374 1.123 -15.322 1.00 73.02 C ATOM 383 OD1 ASN A 24 22.587 -0.073 -15.523 1.00 41.34 O ATOM 384 ND2 ASN A 24 21.195 1.583 -14.919 1.00 70.04 N ATOM 0 H ASN A 24 23.741 2.415 -17.966 1.00 63.05 H new ATOM 0 HA ASN A 24 21.881 3.432 -16.214 1.00 43.24 H new ATOM 0 HB2 ASN A 24 24.289 1.702 -16.083 1.00 74.02 H new ATOM 0 HB3 ASN A 24 23.865 2.457 -14.559 1.00 74.02 H new ATOM 0 HD21 ASN A 24 20.421 0.937 -14.764 1.00 70.04 H new ATOM 0 HD22 ASN A 24 21.063 2.583 -14.765 1.00 70.04 H new