USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 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 NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Set 1.1: A 1 CYS SG : rot 26:sc= 0.0048 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.253 K(o=0.26,f=-4!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -135:sc= 0.314 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.417 0.363 -0.390 1.00 0.00 N ATOM 2 CA CYS A 1 -10.008 0.637 0.018 1.00 0.00 C ATOM 3 C CYS A 1 -9.104 -0.572 -0.302 1.00 0.00 C ATOM 4 O CYS A 1 -9.487 -1.711 -0.016 1.00 0.00 O ATOM 5 CB CYS A 1 -9.936 1.039 1.515 1.00 0.00 C ATOM 6 SG CYS A 1 -8.260 1.593 1.964 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.010 1.188 -0.167 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.453 0.178 -1.413 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.772 -0.468 0.125 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.635 1.483 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.652 1.836 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.221 0.190 2.137 1.00 0.00 H new ATOM 0 HG CYS A 1 -7.655 2.046 0.906 1.00 0.00 H new ATOM 13 N ARG A 2 -7.923 -0.343 -0.901 1.00 0.00 N ATOM 14 CA ARG A 2 -6.960 -1.379 -1.333 1.00 0.00 C ATOM 15 C ARG A 2 -5.523 -1.014 -0.928 1.00 0.00 C ATOM 16 O ARG A 2 -5.088 0.125 -1.101 1.00 0.00 O ATOM 17 CB ARG A 2 -7.030 -1.579 -2.862 1.00 0.00 C ATOM 18 CG ARG A 2 -8.395 -2.107 -3.344 1.00 0.00 C ATOM 19 CD ARG A 2 -8.443 -2.323 -4.861 1.00 0.00 C ATOM 20 NE ARG A 2 -7.615 -3.468 -5.286 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.537 -3.448 -6.066 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.979 -4.584 -6.423 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.998 -2.327 -6.502 1.00 0.00 N ATOM 0 H ARG A 2 -7.598 0.602 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.234 -2.308 -0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.820 -0.630 -3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.250 -2.277 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.615 -3.048 -2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.175 -1.402 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.475 -2.488 -5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.099 -1.420 -5.366 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.903 -4.384 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.373 -5.469 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.152 -4.581 -7.021 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.408 -1.430 -6.243 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.171 -2.357 -7.098 1.00 0.00 H new ATOM 34 N LYS A 3 -4.776 -1.999 -0.413 1.00 0.00 N ATOM 35 CA LYS A 3 -3.384 -1.870 0.063 1.00 0.00 C ATOM 36 C LYS A 3 -2.471 -2.965 -0.544 1.00 0.00 C ATOM 37 O LYS A 3 -1.886 -3.778 0.176 1.00 0.00 O ATOM 38 CB LYS A 3 -3.351 -1.857 1.610 1.00 0.00 C ATOM 39 CG LYS A 3 -4.028 -0.638 2.270 1.00 0.00 C ATOM 40 CD LYS A 3 -5.487 -0.851 2.708 1.00 0.00 C ATOM 41 CE LYS A 3 -5.600 -1.865 3.860 1.00 0.00 C ATOM 42 NZ LYS A 3 -7.001 -2.002 4.348 1.00 0.00 N ATOM 0 H LYS A 3 -5.135 -2.948 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.982 -0.918 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.834 -2.763 1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.312 -1.896 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.443 -0.347 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.995 0.198 1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.915 0.102 3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.073 -1.201 1.858 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.236 -2.836 3.525 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.958 -1.551 4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.032 -2.694 5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.340 -1.081 4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.610 -2.326 3.570 1.00 0.00 H new ATOM 52 N ALA A 4 -2.387 -3.000 -1.881 1.00 0.00 N ATOM 53 CA ALA A 4 -1.500 -3.866 -2.682 1.00 0.00 C ATOM 54 C ALA A 4 -1.841 -5.366 -2.554 1.00 0.00 C ATOM 55 O ALA A 4 -1.062 -6.155 -2.011 1.00 0.00 O ATOM 56 CB ALA A 4 -0.039 -3.529 -2.377 1.00 0.00 C ATOM 0 H ALA A 4 -2.964 -2.396 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.670 -3.655 -3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.614 -4.170 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.153 -2.485 -2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.158 -3.691 -1.317 1.00 0.00 H new ATOM 62 N GLY A 5 -2.988 -5.768 -3.123 1.00 0.00 N ATOM 63 CA GLY A 5 -3.570 -7.126 -3.025 1.00 0.00 C ATOM 64 C GLY A 5 -2.695 -8.214 -3.655 1.00 0.00 C ATOM 65 O GLY A 5 -2.811 -9.388 -3.309 1.00 0.00 O ATOM 0 H GLY A 5 -3.560 -5.138 -3.685 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.735 -7.367 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.546 -7.130 -3.510 1.00 0.00 H new ATOM 69 N VAL A 6 -1.783 -7.793 -4.536 1.00 0.00 N ATOM 70 CA VAL A 6 -0.673 -8.579 -5.112 1.00 0.00 C ATOM 71 C VAL A 6 0.166 -9.325 -4.056 1.00 0.00 C ATOM 72 O VAL A 6 0.743 -10.372 -4.351 1.00 0.00 O ATOM 73 CB VAL A 6 0.294 -7.654 -5.892 1.00 0.00 C ATOM 74 CG1 VAL A 6 -0.250 -7.352 -7.296 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.657 -6.334 -5.177 1.00 0.00 C ATOM 0 H VAL A 6 -1.795 -6.837 -4.892 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.148 -9.314 -5.763 1.00 0.00 H new ATOM 0 HB VAL A 6 1.223 -8.221 -5.957 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.447 -6.701 -7.824 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.366 -8.284 -7.849 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.217 -6.857 -7.213 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.338 -5.757 -5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.250 -5.756 -4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.139 -6.556 -4.225 1.00 0.00 H new ATOM 85 N GLY A 7 0.230 -8.780 -2.833 1.00 0.00 N ATOM 86 CA GLY A 7 1.043 -9.262 -1.705 1.00 0.00 C ATOM 87 C GLY A 7 2.082 -8.240 -1.230 1.00 0.00 C ATOM 88 O GLY A 7 3.156 -8.635 -0.776 1.00 0.00 O ATOM 0 H GLY A 7 -0.310 -7.950 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.385 -9.515 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.553 -10.179 -1.999 1.00 0.00 H new ATOM 92 N GLN A 8 1.774 -6.942 -1.360 1.00 0.00 N ATOM 93 CA GLN A 8 2.682 -5.813 -1.101 1.00 0.00 C ATOM 94 C GLN A 8 3.974 -5.864 -1.964 1.00 0.00 C ATOM 95 O GLN A 8 5.079 -5.632 -1.469 1.00 0.00 O ATOM 96 CB GLN A 8 2.893 -5.593 0.417 1.00 0.00 C ATOM 97 CG GLN A 8 1.661 -4.947 1.087 1.00 0.00 C ATOM 98 CD GLN A 8 1.724 -5.029 2.615 1.00 0.00 C ATOM 99 OE1 GLN A 8 0.981 -5.762 3.259 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.610 -4.298 3.266 1.00 0.00 N ATOM 0 H GLN A 8 0.848 -6.636 -1.661 1.00 0.00 H new ATOM 0 HA GLN A 8 2.196 -4.901 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.106 -6.549 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.765 -4.958 0.573 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.590 -3.902 0.784 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.756 -5.443 0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.239 -3.681 2.752 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.666 -4.350 4.283 1.00 0.00 H new HETATM 107 N SEP A 9 3.809 -6.097 -3.279 1.00 0.00 N HETATM 108 CA SEP A 9 4.838 -5.984 -4.336 1.00 0.00 C HETATM 109 CB SEP A 9 4.984 -7.297 -5.133 1.00 0.00 C HETATM 110 OG SEP A 9 5.565 -8.328 -4.341 1.00 0.00 O HETATM 111 C SEP A 9 4.554 -4.786 -5.267 1.00 0.00 C HETATM 112 O SEP A 9 4.002 -4.908 -6.365 1.00 0.00 O HETATM 113 P SEP A 9 6.056 -9.746 -4.972 1.00 0.00 P HETATM 114 O1P SEP A 9 4.854 -10.319 -5.635 1.00 0.00 O HETATM 115 O2P SEP A 9 7.158 -9.386 -5.904 1.00 0.00 O HETATM 116 O3P SEP A 9 6.508 -10.509 -3.778 1.00 0.00 O HETATM 0 HB3 SEP A 9 4.005 -7.618 -5.489 1.00 0.00 H new HETATM 0 HB2 SEP A 9 5.602 -7.122 -6.014 1.00 0.00 H new HETATM 0 HA SEP A 9 5.793 -5.800 -3.843 1.00 0.00 H new ATOM 121 N TRP A 10 4.912 -3.604 -4.764 1.00 0.00 N ATOM 122 CA TRP A 10 4.611 -2.260 -5.295 1.00 0.00 C ATOM 123 C TRP A 10 5.563 -1.203 -4.681 1.00 0.00 C ATOM 124 O TRP A 10 6.640 -1.553 -4.192 1.00 0.00 O ATOM 125 CB TRP A 10 3.125 -1.927 -5.027 1.00 0.00 C ATOM 126 CG TRP A 10 2.784 -1.685 -3.587 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.001 -2.571 -2.597 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.141 -0.542 -2.945 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.622 -2.045 -1.384 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.015 -0.829 -1.554 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.649 0.706 -3.378 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.380 0.029 -0.661 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.996 1.576 -2.477 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.824 1.221 -1.133 1.00 0.00 C ATOM 0 H TRP A 10 5.463 -3.550 -3.908 1.00 0.00 H new ATOM 0 HA TRP A 10 4.776 -2.245 -6.372 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.856 -1.042 -5.603 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.511 -2.747 -5.398 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.415 -3.559 -2.736 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.772 -2.498 -0.482 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.773 1.000 -4.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.318 -0.224 0.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.625 2.527 -2.829 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.266 1.863 -0.467 1.00 0.00 H new ATOM 144 N LYS A 11 5.186 0.088 -4.663 1.00 0.00 N ATOM 145 CA LYS A 11 6.040 1.160 -4.114 1.00 0.00 C ATOM 146 C LYS A 11 6.317 1.032 -2.599 1.00 0.00 C ATOM 147 O LYS A 11 7.397 1.400 -2.139 1.00 0.00 O ATOM 148 CB LYS A 11 5.492 2.552 -4.518 1.00 0.00 C ATOM 149 CG LYS A 11 4.237 3.030 -3.763 1.00 0.00 C ATOM 150 CD LYS A 11 4.522 3.800 -2.462 1.00 0.00 C ATOM 151 CE LYS A 11 3.307 3.837 -1.510 1.00 0.00 C ATOM 152 NZ LYS A 11 2.330 4.878 -1.939 1.00 0.00 N ATOM 0 H LYS A 11 4.291 0.417 -5.024 1.00 0.00 H new ATOM 0 HA LYS A 11 7.024 1.043 -4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.282 3.288 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.266 2.536 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.652 3.668 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.619 2.163 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.366 3.338 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.817 4.820 -2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.822 2.861 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.642 4.043 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.016 5.422 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.783 5.518 -2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.509 4.421 -2.384 1.00 0.00 H new ATOM 162 N GLU A 12 5.319 0.558 -1.836 1.00 0.00 N ATOM 163 CA GLU A 12 5.240 0.440 -0.365 1.00 0.00 C ATOM 164 C GLU A 12 5.332 1.762 0.414 1.00 0.00 C ATOM 165 O GLU A 12 4.394 2.098 1.131 1.00 0.00 O ATOM 166 CB GLU A 12 6.272 -0.556 0.196 1.00 0.00 C ATOM 167 CG GLU A 12 5.840 -2.001 -0.028 1.00 0.00 C ATOM 168 CD GLU A 12 6.858 -2.971 0.593 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.934 -3.203 -0.009 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.601 -3.488 1.707 1.00 0.00 O ATOM 0 H GLU A 12 4.464 0.214 -2.272 1.00 0.00 H new ATOM 0 HA GLU A 12 4.230 0.062 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.238 -0.387 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.407 -0.378 1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.857 -2.165 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.747 -2.197 -1.096 1.00 0.00 H new ATOM 175 N ASN A 13 6.448 2.493 0.300 1.00 0.00 N ATOM 176 CA ASN A 13 6.804 3.664 1.111 1.00 0.00 C ATOM 177 C ASN A 13 5.693 4.741 1.171 1.00 0.00 C ATOM 178 O ASN A 13 5.535 5.533 0.236 1.00 0.00 O ATOM 179 CB ASN A 13 8.131 4.231 0.576 1.00 0.00 C ATOM 180 CG ASN A 13 8.657 5.412 1.392 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.386 5.557 2.580 1.00 0.00 O ATOM 182 ND2 ASN A 13 9.440 6.284 0.781 1.00 0.00 N ATOM 0 H ASN A 13 7.162 2.273 -0.394 1.00 0.00 H new ATOM 0 HA ASN A 13 6.921 3.344 2.146 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.880 3.440 0.571 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.993 4.546 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.819 7.078 1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.665 6.163 -0.206 1.00 0.00 H new HETATM 188 N SEP A 14 4.932 4.724 2.277 1.00 0.00 N HETATM 189 CA SEP A 14 3.818 5.623 2.662 1.00 0.00 C HETATM 190 CB SEP A 14 4.173 7.110 2.457 1.00 0.00 C HETATM 191 OG SEP A 14 3.297 7.932 3.217 1.00 0.00 O HETATM 192 C SEP A 14 2.487 5.202 1.983 1.00 0.00 C HETATM 193 O SEP A 14 2.098 5.769 0.953 1.00 0.00 O HETATM 194 P SEP A 14 3.467 9.549 3.296 1.00 0.00 P HETATM 195 O1P SEP A 14 3.325 10.025 1.894 1.00 0.00 O HETATM 196 O2P SEP A 14 2.351 9.959 4.188 1.00 0.00 O HETATM 197 O3P SEP A 14 4.816 9.766 3.887 1.00 0.00 O HETATM 0 HB3 SEP A 14 5.205 7.290 2.758 1.00 0.00 H new HETATM 0 HB2 SEP A 14 4.099 7.367 1.400 1.00 0.00 H new HETATM 0 HA SEP A 14 3.657 5.511 3.734 1.00 0.00 H new ATOM 202 N PRO A 15 1.813 4.146 2.493 1.00 0.00 N ATOM 203 CA PRO A 15 0.652 3.540 1.845 1.00 0.00 C ATOM 204 C PRO A 15 -0.647 4.281 2.212 1.00 0.00 C ATOM 205 O PRO A 15 -0.993 4.380 3.390 1.00 0.00 O ATOM 206 CB PRO A 15 0.645 2.096 2.360 1.00 0.00 C ATOM 207 CG PRO A 15 1.223 2.200 3.771 1.00 0.00 C ATOM 208 CD PRO A 15 2.230 3.343 3.640 1.00 0.00 C ATOM 0 HA PRO A 15 0.709 3.589 0.758 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.363 1.682 2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.250 1.445 1.729 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.452 2.423 4.509 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.703 1.272 4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.249 3.947 4.547 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.238 2.955 3.494 1.00 0.00 H new ATOM 213 N LEU A 16 -1.383 4.768 1.200 1.00 0.00 N ATOM 214 CA LEU A 16 -2.703 5.407 1.355 1.00 0.00 C ATOM 215 C LEU A 16 -3.751 4.565 0.603 1.00 0.00 C ATOM 216 O LEU A 16 -4.274 3.586 1.134 1.00 0.00 O ATOM 217 CB LEU A 16 -2.676 6.896 0.890 1.00 0.00 C ATOM 218 CG LEU A 16 -1.470 7.733 1.327 1.00 0.00 C ATOM 219 CD1 LEU A 16 -1.554 9.135 0.704 1.00 0.00 C ATOM 220 CD2 LEU A 16 -1.343 7.873 2.851 1.00 0.00 C ATOM 0 H LEU A 16 -1.072 4.728 0.230 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.978 5.437 2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.725 6.913 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.579 7.383 1.257 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.586 7.201 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.693 9.725 1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.558 9.051 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.470 9.625 1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.468 8.478 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.236 8.355 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.235 6.885 3.299 1.00 0.00 H new ATOM 231 N ASN A 17 -3.999 4.944 -0.656 1.00 0.00 N ATOM 232 CA ASN A 17 -4.929 4.335 -1.624 1.00 0.00 C ATOM 233 C ASN A 17 -4.646 4.894 -3.045 1.00 0.00 C ATOM 234 O ASN A 17 -5.545 5.365 -3.744 1.00 0.00 O ATOM 235 CB ASN A 17 -6.390 4.531 -1.157 1.00 0.00 C ATOM 236 CG ASN A 17 -7.388 3.613 -1.870 1.00 0.00 C ATOM 237 OD1 ASN A 17 -7.693 2.519 -1.413 1.00 0.00 O ATOM 238 ND2 ASN A 17 -7.939 4.019 -2.999 1.00 0.00 N ATOM 0 H ASN A 17 -3.518 5.748 -1.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.771 3.258 -1.676 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.447 4.352 -0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.680 5.568 -1.323 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.612 3.423 -3.481 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.692 4.929 -3.389 1.00 0.00 H new ATOM 244 N VAL A 18 -3.366 4.925 -3.443 1.00 0.00 N ATOM 245 CA VAL A 18 -2.929 5.524 -4.729 1.00 0.00 C ATOM 246 C VAL A 18 -3.256 4.610 -5.930 1.00 0.00 C ATOM 247 O VAL A 18 -3.455 5.107 -7.041 1.00 0.00 O ATOM 248 CB VAL A 18 -1.420 5.893 -4.692 1.00 0.00 C ATOM 249 CG1 VAL A 18 -0.890 6.481 -6.012 1.00 0.00 C ATOM 250 CG2 VAL A 18 -1.142 6.921 -3.577 1.00 0.00 C ATOM 0 H VAL A 18 -2.601 4.539 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.494 6.446 -4.866 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.902 4.952 -4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.170 6.713 -5.907 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.025 5.755 -6.814 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.439 7.392 -6.251 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.080 7.168 -3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.723 7.825 -3.762 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.426 6.498 -2.613 1.00 0.00 H new ATOM 260 N SER A 19 -3.353 3.289 -5.706 1.00 0.00 N ATOM 261 CA SER A 19 -3.580 2.262 -6.745 1.00 0.00 C ATOM 262 C SER A 19 -5.042 1.804 -6.823 1.00 0.00 C ATOM 263 O SER A 19 -5.518 1.101 -5.899 1.00 0.00 O ATOM 264 CB SER A 19 -2.660 1.058 -6.517 1.00 0.00 C ATOM 265 OG SER A 19 -1.302 1.470 -6.626 1.00 0.00 O ATOM 266 OXT SER A 19 -5.714 2.138 -7.826 1.00 0.00 O ATOM 0 H SER A 19 -3.274 2.891 -4.770 1.00 0.00 H new ATOM 0 HA SER A 19 -3.342 2.727 -7.701 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.843 0.629 -5.532 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.875 0.279 -7.249 1.00 0.00 H new ATOM 0 HG SER A 19 -0.714 0.700 -6.478 1.00 0.00 H new TER 271 SER A 19