USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 1 GLU N :NH3+ 177:sc= 0 (180deg=-0.0156) USER MOD Single : A 6 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.4!) USER MOD Single : A 9 GLN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 20 SER OG : rot 32:sc= 0.0582 USER MOD Single : A 22 GLN : amide:sc= -0.443 X(o=-0.44,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.593 K(o=-0.59,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.555 2.907 22.196 1.00 0.00 N ATOM 2 CA GLU A 1 13.701 1.690 22.173 1.00 0.00 C ATOM 3 C GLU A 1 13.321 1.313 20.745 1.00 0.00 C ATOM 4 O GLU A 1 12.161 1.017 20.458 1.00 0.00 O ATOM 5 CB GLU A 1 12.447 1.961 23.010 1.00 0.00 C ATOM 6 CG GLU A 1 12.229 0.948 24.123 1.00 0.00 C ATOM 7 CD GLU A 1 12.899 1.356 25.421 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.084 1.011 25.612 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.238 2.020 26.247 1.00 0.00 O ATOM 0 H1 GLU A 1 14.757 3.171 23.182 1.00 0.00 H new ATOM 0 H2 GLU A 1 15.448 2.714 21.699 1.00 0.00 H new ATOM 0 H3 GLU A 1 14.058 3.689 21.723 1.00 0.00 H new ATOM 0 HA GLU A 1 14.255 0.850 22.593 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.519 2.958 23.446 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.576 1.962 22.355 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.159 0.825 24.293 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.615 -0.021 23.808 1.00 0.00 H new ATOM 18 N ALA A 2 14.314 1.333 19.852 1.00 0.00 N ATOM 19 CA ALA A 2 14.102 0.997 18.426 1.00 0.00 C ATOM 20 C ALA A 2 13.617 2.188 17.632 1.00 0.00 C ATOM 21 O ALA A 2 13.474 2.142 16.411 1.00 0.00 O ATOM 22 CB ALA A 2 13.109 -0.123 18.285 1.00 0.00 C ATOM 0 H ALA A 2 15.277 1.578 20.084 1.00 0.00 H new ATOM 0 HA ALA A 2 15.068 0.686 18.029 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.968 -0.354 17.229 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.481 -1.007 18.803 1.00 0.00 H new ATOM 0 HB3 ALA A 2 12.156 0.178 18.721 1.00 0.00 H new ATOM 28 N GLU A 3 13.373 3.245 18.340 1.00 0.00 N ATOM 29 CA GLU A 3 12.912 4.486 17.748 1.00 0.00 C ATOM 30 C GLU A 3 14.046 5.264 17.159 1.00 0.00 C ATOM 31 O GLU A 3 13.868 6.210 16.394 1.00 0.00 O ATOM 32 CB GLU A 3 12.261 5.332 18.787 1.00 0.00 C ATOM 33 CG GLU A 3 10.986 4.745 19.369 1.00 0.00 C ATOM 34 CD GLU A 3 10.161 5.771 20.120 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.965 6.883 19.585 1.00 0.00 O ATOM 36 OE2 GLU A 3 9.711 5.464 21.244 1.00 0.00 O ATOM 0 H GLU A 3 13.485 3.284 19.353 1.00 0.00 H new ATOM 0 HA GLU A 3 12.205 4.229 16.960 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.971 5.501 19.597 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.033 6.306 18.354 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.386 4.320 18.564 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.242 3.927 20.042 1.00 0.00 H new ATOM 43 N ASP A 4 15.196 4.803 17.498 1.00 0.00 N ATOM 44 CA ASP A 4 16.435 5.353 17.013 1.00 0.00 C ATOM 45 C ASP A 4 16.878 4.449 15.923 1.00 0.00 C ATOM 46 O ASP A 4 17.908 4.628 15.275 1.00 0.00 O ATOM 47 CB ASP A 4 17.471 5.397 18.119 1.00 0.00 C ATOM 48 CG ASP A 4 18.739 6.118 17.707 1.00 0.00 C ATOM 49 OD1 ASP A 4 18.730 7.367 17.680 1.00 0.00 O ATOM 50 OD2 ASP A 4 19.741 5.435 17.413 1.00 0.00 O ATOM 0 H ASP A 4 15.317 4.015 18.134 1.00 0.00 H new ATOM 0 HA ASP A 4 16.306 6.376 16.660 1.00 0.00 H new ATOM 0 HB2 ASP A 4 17.044 5.892 18.991 1.00 0.00 H new ATOM 0 HB3 ASP A 4 17.719 4.379 18.420 1.00 0.00 H new ATOM 55 N LEU A 5 16.039 3.464 15.754 1.00 0.00 N ATOM 56 CA LEU A 5 16.243 2.459 14.761 1.00 0.00 C ATOM 57 C LEU A 5 15.678 2.912 13.429 1.00 0.00 C ATOM 58 O LEU A 5 16.034 2.388 12.374 1.00 0.00 O ATOM 59 CB LEU A 5 15.656 1.131 15.179 1.00 0.00 C ATOM 60 CG LEU A 5 16.662 -0.024 15.176 1.00 0.00 C ATOM 61 CD1 LEU A 5 18.105 0.470 15.165 1.00 0.00 C ATOM 62 CD2 LEU A 5 16.440 -0.885 16.386 1.00 0.00 C ATOM 0 H LEU A 5 15.191 3.340 16.307 1.00 0.00 H new ATOM 0 HA LEU A 5 17.317 2.312 14.650 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.235 1.230 16.180 1.00 0.00 H new ATOM 0 HB3 LEU A 5 14.832 0.883 14.510 1.00 0.00 H new ATOM 0 HG LEU A 5 16.501 -0.599 14.264 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.782 -0.384 15.163 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.277 1.071 14.272 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.289 1.077 16.052 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.156 -1.707 16.384 1.00 0.00 H new ATOM 0 HD22 LEU A 5 16.576 -0.288 17.288 1.00 0.00 H new ATOM 0 HD23 LEU A 5 15.427 -1.286 16.366 1.00 0.00 H new ATOM 74 N GLN A 6 14.779 3.890 13.493 1.00 0.00 N ATOM 75 CA GLN A 6 14.147 4.413 12.298 1.00 0.00 C ATOM 76 C GLN A 6 13.745 5.878 12.443 1.00 0.00 C ATOM 77 O GLN A 6 13.807 6.630 11.473 1.00 0.00 O ATOM 78 CB GLN A 6 12.967 3.519 11.925 1.00 0.00 C ATOM 79 CG GLN A 6 11.597 4.057 12.292 1.00 0.00 C ATOM 80 CD GLN A 6 10.698 2.984 12.867 1.00 0.00 C ATOM 81 OE1 GLN A 6 9.534 2.856 12.485 1.00 0.00 O ATOM 82 NE2 GLN A 6 11.242 2.202 13.795 1.00 0.00 N ATOM 0 H GLN A 6 14.476 4.332 14.361 1.00 0.00 H new ATOM 0 HA GLN A 6 14.871 4.397 11.484 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.993 3.343 10.850 1.00 0.00 H new ATOM 0 HB3 GLN A 6 13.100 2.552 12.409 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.707 4.863 13.017 1.00 0.00 H new ATOM 0 HG3 GLN A 6 11.128 4.486 11.407 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.211 2.346 14.079 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.690 1.458 14.222 1.00 0.00 H new ATOM 91 N VAL A 7 13.332 6.283 13.643 1.00 0.00 N ATOM 92 CA VAL A 7 12.919 7.662 13.904 1.00 0.00 C ATOM 93 C VAL A 7 11.916 8.198 12.869 1.00 0.00 C ATOM 94 O VAL A 7 11.449 9.330 12.994 1.00 0.00 O ATOM 95 CB VAL A 7 14.135 8.613 13.984 1.00 0.00 C ATOM 96 CG1 VAL A 7 15.080 8.168 15.084 1.00 0.00 C ATOM 97 CG2 VAL A 7 14.874 8.673 12.663 1.00 0.00 C ATOM 0 H VAL A 7 13.274 5.670 14.456 1.00 0.00 H new ATOM 0 HA VAL A 7 12.415 7.636 14.870 1.00 0.00 H new ATOM 0 HB VAL A 7 13.762 9.612 14.212 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.932 8.847 15.129 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.556 8.179 16.040 1.00 0.00 H new ATOM 0 HG13 VAL A 7 15.432 7.158 14.875 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.724 9.350 12.752 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.230 7.677 12.399 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.201 9.035 11.886 1.00 0.00 H new ATOM 107 N GLY A 8 11.570 7.393 11.859 1.00 0.00 N ATOM 108 CA GLY A 8 10.614 7.837 10.860 1.00 0.00 C ATOM 109 C GLY A 8 11.255 8.581 9.702 1.00 0.00 C ATOM 110 O GLY A 8 10.706 9.568 9.213 1.00 0.00 O ATOM 0 H GLY A 8 11.933 6.450 11.719 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.076 6.972 10.473 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.877 8.485 11.335 1.00 0.00 H new ATOM 114 N GLN A 9 12.410 8.103 9.255 1.00 0.00 N ATOM 115 CA GLN A 9 13.114 8.723 8.138 1.00 0.00 C ATOM 116 C GLN A 9 14.259 7.833 7.666 1.00 0.00 C ATOM 117 O GLN A 9 15.342 8.315 7.336 1.00 0.00 O ATOM 118 CB GLN A 9 13.644 10.105 8.527 1.00 0.00 C ATOM 119 CG GLN A 9 14.276 10.153 9.907 1.00 0.00 C ATOM 120 CD GLN A 9 15.089 11.413 10.129 1.00 0.00 C ATOM 121 OE1 GLN A 9 16.173 11.373 10.711 1.00 0.00 O ATOM 122 NE2 GLN A 9 14.567 12.543 9.665 1.00 0.00 N ATOM 0 H GLN A 9 12.880 7.288 9.649 1.00 0.00 H new ATOM 0 HA GLN A 9 12.405 8.845 7.319 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.381 10.422 7.789 1.00 0.00 H new ATOM 0 HB3 GLN A 9 12.824 10.822 8.488 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.494 10.091 10.664 1.00 0.00 H new ATOM 0 HG3 GLN A 9 14.918 9.282 10.040 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.665 12.530 9.188 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.068 13.423 9.785 1.00 0.00 H new ATOM 131 N VAL A 10 14.002 6.530 7.641 1.00 0.00 N ATOM 132 CA VAL A 10 15.003 5.557 7.211 1.00 0.00 C ATOM 133 C VAL A 10 14.359 4.220 6.833 1.00 0.00 C ATOM 134 O VAL A 10 14.883 3.494 5.988 1.00 0.00 O ATOM 135 CB VAL A 10 16.092 5.334 8.296 1.00 0.00 C ATOM 136 CG1 VAL A 10 15.610 5.808 9.656 1.00 0.00 C ATOM 137 CG2 VAL A 10 16.521 3.874 8.364 1.00 0.00 C ATOM 0 H VAL A 10 13.108 6.121 7.914 1.00 0.00 H new ATOM 0 HA VAL A 10 15.483 5.973 6.325 1.00 0.00 H new ATOM 0 HB VAL A 10 16.961 5.927 8.011 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.391 5.641 10.398 1.00 0.00 H new ATOM 0 HG12 VAL A 10 15.376 6.872 9.609 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.716 5.252 9.939 1.00 0.00 H new ATOM 0 HG21 VAL A 10 17.284 3.754 9.133 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.659 3.253 8.607 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.927 3.569 7.400 1.00 0.00 H new ATOM 147 N GLU A 11 13.231 3.887 7.462 1.00 0.00 N ATOM 148 CA GLU A 11 12.545 2.654 7.194 1.00 0.00 C ATOM 149 C GLU A 11 11.097 2.819 7.602 1.00 0.00 C ATOM 150 O GLU A 11 10.195 2.391 6.888 1.00 0.00 O ATOM 151 CB GLU A 11 13.181 1.531 7.972 1.00 0.00 C ATOM 152 CG GLU A 11 12.262 1.118 9.050 1.00 0.00 C ATOM 153 CD GLU A 11 12.735 -0.085 9.842 1.00 0.00 C ATOM 154 OE1 GLU A 11 13.463 0.110 10.838 1.00 0.00 O ATOM 155 OE2 GLU A 11 12.377 -1.220 9.465 1.00 0.00 O ATOM 0 H GLU A 11 12.781 4.472 8.166 1.00 0.00 H new ATOM 0 HA GLU A 11 12.607 2.411 6.133 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.393 0.689 7.314 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.133 1.855 8.392 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.121 1.956 9.733 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.288 0.893 8.616 1.00 0.00 H new ATOM 162 N LEU A 12 10.900 3.469 8.759 1.00 0.00 N ATOM 163 CA LEU A 12 9.589 3.740 9.303 1.00 0.00 C ATOM 164 C LEU A 12 8.571 2.672 8.940 1.00 0.00 C ATOM 165 O LEU A 12 8.132 1.887 9.780 1.00 0.00 O ATOM 166 CB LEU A 12 9.092 5.082 8.830 1.00 0.00 C ATOM 167 CG LEU A 12 10.052 5.992 8.098 1.00 0.00 C ATOM 168 CD1 LEU A 12 10.515 5.410 6.769 1.00 0.00 C ATOM 169 CD2 LEU A 12 9.304 7.253 7.861 1.00 0.00 C ATOM 0 H LEU A 12 11.663 3.819 9.338 1.00 0.00 H new ATOM 0 HA LEU A 12 9.697 3.740 10.388 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.238 4.907 8.176 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.721 5.623 9.700 1.00 0.00 H new ATOM 0 HG LEU A 12 10.955 6.138 8.691 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.202 6.105 6.287 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.022 4.461 6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.652 5.246 6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.942 7.961 7.332 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.419 7.044 7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.001 7.681 8.816 1.00 0.00 H new ATOM 181 N GLY A 13 8.210 2.662 7.670 1.00 0.00 N ATOM 182 CA GLY A 13 7.255 1.710 7.165 1.00 0.00 C ATOM 183 C GLY A 13 5.872 2.307 6.994 1.00 0.00 C ATOM 184 O GLY A 13 4.867 1.647 7.250 1.00 0.00 O ATOM 0 H GLY A 13 8.570 3.310 6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.602 1.326 6.206 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.199 0.861 7.846 1.00 0.00 H new ATOM 188 N GLY A 14 5.826 3.564 6.560 1.00 0.00 N ATOM 189 CA GLY A 14 4.560 4.241 6.358 1.00 0.00 C ATOM 190 C GLY A 14 3.749 3.636 5.228 1.00 0.00 C ATOM 191 O GLY A 14 3.551 4.269 4.191 1.00 0.00 O ATOM 0 H GLY A 14 6.649 4.127 6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.979 4.200 7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.745 5.294 6.144 1.00 0.00 H new ATOM 195 N GLY A 15 3.283 2.404 5.420 1.00 0.00 N ATOM 196 CA GLY A 15 2.506 1.739 4.394 1.00 0.00 C ATOM 197 C GLY A 15 1.025 2.078 4.449 1.00 0.00 C ATOM 198 O GLY A 15 0.624 3.161 4.025 1.00 0.00 O ATOM 0 H GLY A 15 3.431 1.857 6.268 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.899 2.014 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.629 0.661 4.496 1.00 0.00 H new ATOM 202 N PRO A 16 0.176 1.157 4.945 1.00 0.00 N ATOM 203 CA PRO A 16 -1.263 1.359 5.020 1.00 0.00 C ATOM 204 C PRO A 16 -1.743 1.922 6.342 1.00 0.00 C ATOM 205 O PRO A 16 -2.094 3.096 6.456 1.00 0.00 O ATOM 206 CB PRO A 16 -1.807 -0.055 4.782 1.00 0.00 C ATOM 207 CG PRO A 16 -0.700 -0.998 5.172 1.00 0.00 C ATOM 208 CD PRO A 16 0.538 -0.172 5.446 1.00 0.00 C ATOM 0 HA PRO A 16 -1.606 2.103 4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.701 -0.235 5.379 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.088 -0.194 3.738 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.980 -1.571 6.056 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.511 -1.716 4.374 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.779 -0.149 6.509 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.411 -0.572 4.930 1.00 0.00 H new ATOM 216 N GLY A 17 -1.742 1.068 7.321 1.00 0.00 N ATOM 217 CA GLY A 17 -2.163 1.436 8.661 1.00 0.00 C ATOM 218 C GLY A 17 -1.001 1.952 9.475 1.00 0.00 C ATOM 219 O GLY A 17 -0.947 1.785 10.694 1.00 0.00 O ATOM 0 H GLY A 17 -1.452 0.095 7.225 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.939 2.200 8.605 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.603 0.571 9.157 1.00 0.00 H new ATOM 223 N ALA A 18 -0.059 2.561 8.773 1.00 0.00 N ATOM 224 CA ALA A 18 1.138 3.096 9.364 1.00 0.00 C ATOM 225 C ALA A 18 0.911 4.434 10.028 1.00 0.00 C ATOM 226 O ALA A 18 1.782 4.992 10.695 1.00 0.00 O ATOM 227 CB ALA A 18 2.176 3.200 8.286 1.00 0.00 C ATOM 0 H ALA A 18 -0.113 2.695 7.763 1.00 0.00 H new ATOM 0 HA ALA A 18 1.472 2.426 10.157 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.097 3.604 8.706 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.369 2.211 7.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.816 3.861 7.497 1.00 0.00 H new ATOM 233 N GLY A 19 -0.270 4.912 9.823 1.00 0.00 N ATOM 234 CA GLY A 19 -0.697 6.187 10.374 1.00 0.00 C ATOM 235 C GLY A 19 0.283 7.309 10.087 1.00 0.00 C ATOM 236 O GLY A 19 0.755 7.977 11.006 1.00 0.00 O ATOM 0 H GLY A 19 -0.982 4.439 9.267 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.672 6.448 9.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.823 6.088 11.452 1.00 0.00 H new ATOM 240 N SER A 20 0.589 7.515 8.811 1.00 0.00 N ATOM 241 CA SER A 20 1.520 8.564 8.412 1.00 0.00 C ATOM 242 C SER A 20 1.154 9.136 7.045 1.00 0.00 C ATOM 243 O SER A 20 0.557 10.208 6.950 1.00 0.00 O ATOM 244 CB SER A 20 2.951 8.021 8.386 1.00 0.00 C ATOM 245 OG SER A 20 3.590 8.205 9.638 1.00 0.00 O ATOM 0 H SER A 20 0.207 6.971 8.037 1.00 0.00 H new ATOM 0 HA SER A 20 1.455 9.367 9.146 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.936 6.961 8.134 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.521 8.526 7.606 1.00 0.00 H new ATOM 0 HG SER A 20 2.924 8.154 10.356 1.00 0.00 H new ATOM 251 N LEU A 21 1.518 8.416 5.988 1.00 0.00 N ATOM 252 CA LEU A 21 1.231 8.854 4.627 1.00 0.00 C ATOM 253 C LEU A 21 0.622 7.720 3.810 1.00 0.00 C ATOM 254 O LEU A 21 -0.596 7.587 3.785 1.00 0.00 O ATOM 255 CB LEU A 21 2.506 9.407 3.977 1.00 0.00 C ATOM 256 CG LEU A 21 2.454 10.893 3.617 1.00 0.00 C ATOM 257 CD1 LEU A 21 1.250 11.191 2.734 1.00 0.00 C ATOM 258 CD2 LEU A 21 2.420 11.744 4.878 1.00 0.00 C ATOM 0 H LEU A 21 2.013 7.526 6.048 1.00 0.00 H new ATOM 0 HA LEU A 21 0.494 9.656 4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.343 9.242 4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.712 8.836 3.072 1.00 0.00 H new ATOM 0 HG LEU A 21 3.355 11.143 3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.232 12.253 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.319 10.608 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.335 10.925 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.383 12.798 4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.537 11.490 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.315 11.554 5.470 1.00 0.00 H new ATOM 270 N GLN A 22 1.469 6.904 3.160 1.00 0.00 N ATOM 271 CA GLN A 22 1.017 5.758 2.350 1.00 0.00 C ATOM 272 C GLN A 22 1.098 5.992 0.828 1.00 0.00 C ATOM 273 O GLN A 22 1.159 5.021 0.074 1.00 0.00 O ATOM 274 CB GLN A 22 -0.415 5.341 2.711 1.00 0.00 C ATOM 275 CG GLN A 22 -1.477 6.119 1.950 1.00 0.00 C ATOM 276 CD GLN A 22 -2.298 5.235 1.032 1.00 0.00 C ATOM 277 OE1 GLN A 22 -3.388 4.788 1.390 1.00 0.00 O ATOM 278 NE2 GLN A 22 -1.774 4.976 -0.163 1.00 0.00 N ATOM 0 H GLN A 22 2.482 7.019 3.180 1.00 0.00 H new ATOM 0 HA GLN A 22 1.715 4.958 2.596 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.538 4.277 2.508 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.568 5.481 3.781 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.139 6.614 2.660 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.998 6.902 1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.867 5.368 -0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.279 4.386 -0.824 1.00 0.00 H new ATOM 287 N PRO A 23 1.103 7.250 0.326 1.00 0.00 N ATOM 288 CA PRO A 23 1.180 7.491 -1.114 1.00 0.00 C ATOM 289 C PRO A 23 2.540 7.168 -1.637 1.00 0.00 C ATOM 290 O PRO A 23 2.739 6.643 -2.733 1.00 0.00 O ATOM 291 CB PRO A 23 0.897 8.977 -1.241 1.00 0.00 C ATOM 292 CG PRO A 23 1.269 9.575 0.055 1.00 0.00 C ATOM 293 CD PRO A 23 1.062 8.514 1.084 1.00 0.00 C ATOM 0 HA PRO A 23 0.485 6.873 -1.683 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.476 9.416 -2.054 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.154 9.156 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.307 9.909 0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.655 10.449 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.840 8.544 1.847 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.108 8.639 1.596 1.00 0.00 H new ATOM 301 N LEU A 24 3.442 7.473 -0.783 1.00 0.00 N ATOM 302 CA LEU A 24 4.854 7.240 -0.994 1.00 0.00 C ATOM 303 C LEU A 24 5.225 5.884 -0.415 1.00 0.00 C ATOM 304 O LEU A 24 5.555 4.952 -1.148 1.00 0.00 O ATOM 305 CB LEU A 24 5.707 8.343 -0.355 1.00 0.00 C ATOM 306 CG LEU A 24 5.132 8.986 0.913 1.00 0.00 C ATOM 307 CD1 LEU A 24 6.174 9.009 2.021 1.00 0.00 C ATOM 308 CD2 LEU A 24 4.639 10.395 0.620 1.00 0.00 C ATOM 0 H LEU A 24 3.231 7.906 0.116 1.00 0.00 H new ATOM 0 HA LEU A 24 5.054 7.253 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.685 7.926 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.867 9.127 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 24 4.286 8.386 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.747 9.469 2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.483 7.989 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.040 9.585 1.694 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.234 10.836 1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.469 11.003 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.860 10.357 -0.142 1.00 0.00 H new ATOM 320 N ALA A 25 5.125 5.779 0.906 1.00 0.00 N ATOM 321 CA ALA A 25 5.408 4.535 1.607 1.00 0.00 C ATOM 322 C ALA A 25 6.798 3.996 1.288 1.00 0.00 C ATOM 323 O ALA A 25 7.132 3.753 0.129 1.00 0.00 O ATOM 324 CB ALA A 25 4.346 3.500 1.257 1.00 0.00 C ATOM 0 H ALA A 25 4.848 6.548 1.516 1.00 0.00 H new ATOM 0 HA ALA A 25 5.384 4.742 2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.558 2.569 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.365 3.870 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.354 3.320 0.182 1.00 0.00 H new ATOM 330 N LEU A 26 7.596 3.776 2.329 1.00 0.00 N ATOM 331 CA LEU A 26 8.934 3.226 2.149 1.00 0.00 C ATOM 332 C LEU A 26 8.874 1.703 2.122 1.00 0.00 C ATOM 333 O LEU A 26 9.893 1.018 2.209 1.00 0.00 O ATOM 334 CB LEU A 26 9.876 3.708 3.256 1.00 0.00 C ATOM 335 CG LEU A 26 10.773 4.887 2.875 1.00 0.00 C ATOM 336 CD1 LEU A 26 11.766 4.476 1.800 1.00 0.00 C ATOM 337 CD2 LEU A 26 9.934 6.066 2.407 1.00 0.00 C ATOM 0 H LEU A 26 7.342 3.969 3.298 1.00 0.00 H new ATOM 0 HA LEU A 26 9.327 3.579 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.279 3.991 4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.508 2.875 3.563 1.00 0.00 H new ATOM 0 HG LEU A 26 11.332 5.194 3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.396 5.327 1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.390 3.663 2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.226 4.142 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.589 6.895 2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.347 5.772 1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.264 6.376 3.208 1.00 0.00 H new ATOM 349 N GLU A 27 7.658 1.196 1.989 1.00 0.00 N ATOM 350 CA GLU A 27 7.399 -0.227 1.931 1.00 0.00 C ATOM 351 C GLU A 27 7.742 -0.788 0.561 1.00 0.00 C ATOM 352 O GLU A 27 8.905 -0.814 0.158 1.00 0.00 O ATOM 353 CB GLU A 27 5.939 -0.499 2.316 1.00 0.00 C ATOM 354 CG GLU A 27 5.615 -1.975 2.490 1.00 0.00 C ATOM 355 CD GLU A 27 4.298 -2.363 1.845 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.966 -1.793 0.784 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.601 -3.237 2.401 1.00 0.00 O ATOM 0 H GLU A 27 6.818 1.770 1.918 1.00 0.00 H new ATOM 0 HA GLU A 27 8.041 -0.739 2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.714 0.025 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.287 -0.081 1.549 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.417 -2.573 2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.578 -2.212 3.553 1.00 0.00 H new ATOM 364 N GLY A 28 6.731 -1.247 -0.135 1.00 0.00 N ATOM 365 CA GLY A 28 6.924 -1.825 -1.450 1.00 0.00 C ATOM 366 C GLY A 28 7.848 -3.021 -1.393 1.00 0.00 C ATOM 367 O GLY A 28 8.607 -3.281 -2.327 1.00 0.00 O ATOM 0 H GLY A 28 5.762 -1.233 0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.961 -2.126 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.338 -1.074 -2.123 1.00 0.00 H new ATOM 371 N SER A 29 7.790 -3.738 -0.274 1.00 0.00 N ATOM 372 CA SER A 29 8.632 -4.908 -0.055 1.00 0.00 C ATOM 373 C SER A 29 10.047 -4.483 0.316 1.00 0.00 C ATOM 374 O SER A 29 10.988 -5.269 0.206 1.00 0.00 O ATOM 375 CB SER A 29 8.656 -5.807 -1.295 1.00 0.00 C ATOM 376 OG SER A 29 8.603 -7.177 -0.935 1.00 0.00 O ATOM 0 H SER A 29 7.162 -3.525 0.501 1.00 0.00 H new ATOM 0 HA SER A 29 8.208 -5.479 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.811 -5.565 -1.940 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.562 -5.614 -1.870 1.00 0.00 H new ATOM 0 HG SER A 29 8.618 -7.729 -1.745 1.00 0.00 H new ATOM 382 N LEU A 30 10.183 -3.217 0.718 1.00 0.00 N ATOM 383 CA LEU A 30 11.471 -2.625 1.076 1.00 0.00 C ATOM 384 C LEU A 30 12.097 -2.120 -0.188 1.00 0.00 C ATOM 385 O LEU A 30 13.284 -2.296 -0.467 1.00 0.00 O ATOM 386 CB LEU A 30 12.384 -3.608 1.812 1.00 0.00 C ATOM 387 CG LEU A 30 11.942 -3.898 3.242 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.898 -2.607 4.041 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.577 -4.566 3.243 1.00 0.00 C ATOM 0 H LEU A 30 9.398 -2.572 0.804 1.00 0.00 H new ATOM 0 HA LEU A 30 11.317 -1.805 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.420 -4.544 1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.398 -3.207 1.828 1.00 0.00 H new ATOM 0 HG LEU A 30 12.660 -4.575 3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.581 -2.821 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.890 -2.154 4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.191 -1.917 3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.272 -4.768 4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.849 -3.906 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.630 -5.503 2.689 1.00 0.00 H new ATOM 401 N GLN A 31 11.224 -1.494 -0.948 1.00 0.00 N ATOM 402 CA GLN A 31 11.543 -0.919 -2.227 1.00 0.00 C ATOM 403 C GLN A 31 12.268 -1.921 -3.123 1.00 0.00 C ATOM 404 O GLN A 31 11.591 -2.593 -3.928 1.00 0.00 O ATOM 405 CB GLN A 31 12.371 0.357 -2.061 1.00 0.00 C ATOM 406 CG GLN A 31 11.596 1.628 -2.369 1.00 0.00 C ATOM 407 CD GLN A 31 11.301 1.787 -3.846 1.00 0.00 C ATOM 408 OE1 GLN A 31 12.075 2.397 -4.584 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.176 1.236 -4.287 1.00 0.00 N ATOM 410 OXT GLN A 31 13.509 -2.022 -3.012 1.00 0.00 O ATOM 0 H GLN A 31 10.247 -1.370 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 31 10.604 -0.656 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.744 0.408 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.241 0.304 -2.716 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.658 1.621 -1.814 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.166 2.490 -2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.564 0.739 -3.640 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.924 1.309 -5.273 1.00 0.00 H new TER 419 GLN A 31