USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 17 ASN : amide:sc= -9.25! C(o=-8.5!,f=-16!) USER MOD Set 1.2: A 21 THR OG1 : rot -147:sc= 0.726 USER MOD Single : A 1 ALA N :NH3+ -126:sc= -5.5! (180deg=-7.74!) USER MOD Single : A 2 LYS NZ :NH3+ -177:sc= -2.61! (180deg=-2.74!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 0.898 (180deg=0.336!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -4.87! C(o=-4.9!,f=-4.5!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0638 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.891 4.319 -4.259 1.00 0.00 N ATOM 2 CA ALA A 1 4.799 5.174 -3.087 1.00 0.00 C ATOM 3 C ALA A 1 3.919 6.383 -3.413 1.00 0.00 C ATOM 4 O ALA A 1 4.428 7.466 -3.695 1.00 0.00 O ATOM 5 CB ALA A 1 6.203 5.577 -2.637 1.00 0.00 C ATOM 0 H1 ALA A 1 4.611 3.350 -4.005 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.258 4.679 -5.002 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.870 4.315 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 1 4.333 4.641 -2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.133 6.218 -1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.776 4.684 -2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.702 6.117 -3.442 1.00 0.00 H new ATOM 11 N LYS A 2 2.614 6.157 -3.361 1.00 0.00 N ATOM 12 CA LYS A 2 1.660 7.215 -3.646 1.00 0.00 C ATOM 13 C LYS A 2 2.194 8.539 -3.095 1.00 0.00 C ATOM 14 O LYS A 2 1.952 9.598 -3.672 1.00 0.00 O ATOM 15 CB LYS A 2 0.274 6.842 -3.117 1.00 0.00 C ATOM 16 CG LYS A 2 0.140 7.194 -1.634 1.00 0.00 C ATOM 17 CD LYS A 2 0.551 6.013 -0.751 1.00 0.00 C ATOM 18 CE LYS A 2 1.517 6.460 0.347 1.00 0.00 C ATOM 19 NZ LYS A 2 0.945 7.590 1.112 1.00 0.00 N ATOM 0 H LYS A 2 2.195 5.257 -3.126 1.00 0.00 H new ATOM 0 HA LYS A 2 1.541 7.342 -4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.491 7.367 -3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.102 5.775 -3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.763 8.059 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.890 7.475 -1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.335 5.565 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.021 5.243 -1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.725 5.627 1.018 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.468 6.757 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.634 7.914 1.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.722 8.371 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.076 7.280 1.592 1.00 0.00 H new ATOM 33 N VAL A 3 2.909 8.436 -1.985 1.00 0.00 N ATOM 34 CA VAL A 3 3.478 9.612 -1.349 1.00 0.00 C ATOM 35 C VAL A 3 4.945 9.750 -1.761 1.00 0.00 C ATOM 36 O VAL A 3 5.259 9.775 -2.951 1.00 0.00 O ATOM 37 CB VAL A 3 3.289 9.532 0.166 1.00 0.00 C ATOM 38 CG1 VAL A 3 4.121 8.396 0.764 1.00 0.00 C ATOM 39 CG2 VAL A 3 3.628 10.867 0.833 1.00 0.00 C ATOM 0 H VAL A 3 3.108 7.556 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 3 2.960 10.512 -1.680 1.00 0.00 H new ATOM 0 HB VAL A 3 2.238 9.317 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.968 8.362 1.843 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.812 7.448 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.176 8.568 0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.485 10.782 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.666 11.125 0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.975 11.646 0.440 1.00 0.00 H new ATOM 49 N ASN A 4 5.804 9.836 -0.757 1.00 0.00 N ATOM 50 CA ASN A 4 7.230 9.971 -1.000 1.00 0.00 C ATOM 51 C ASN A 4 7.901 8.605 -0.841 1.00 0.00 C ATOM 52 O ASN A 4 8.915 8.329 -1.481 1.00 0.00 O ATOM 53 CB ASN A 4 7.872 10.933 0.001 1.00 0.00 C ATOM 54 CG ASN A 4 8.093 12.311 -0.625 1.00 0.00 C ATOM 55 OD1 ASN A 4 9.067 12.558 -1.317 1.00 0.00 O ATOM 56 ND2 ASN A 4 7.136 13.191 -0.347 1.00 0.00 N ATOM 0 H ASN A 4 5.540 9.815 0.228 1.00 0.00 H new ATOM 0 HA ASN A 4 7.364 10.360 -2.009 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.234 11.027 0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.825 10.527 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.191 14.139 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.347 12.918 0.239 1.00 0.00 H new ATOM 63 N ILE A 5 7.309 7.786 0.016 1.00 0.00 N ATOM 64 CA ILE A 5 7.837 6.456 0.267 1.00 0.00 C ATOM 65 C ILE A 5 6.676 5.470 0.405 1.00 0.00 C ATOM 66 O ILE A 5 5.602 5.689 -0.152 1.00 0.00 O ATOM 67 CB ILE A 5 8.777 6.473 1.475 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.990 6.594 2.781 1.00 0.00 C ATOM 69 CG2 ILE A 5 9.829 7.575 1.336 1.00 0.00 C ATOM 70 CD1 ILE A 5 6.690 7.372 2.567 1.00 0.00 C ATOM 0 H ILE A 5 6.469 8.018 0.545 1.00 0.00 H new ATOM 0 HA ILE A 5 8.443 6.120 -0.575 1.00 0.00 H new ATOM 0 HB ILE A 5 9.309 5.522 1.507 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.764 5.600 3.167 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.600 7.097 3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.484 7.565 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.420 7.403 0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.334 8.544 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.149 7.444 3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.921 8.374 2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.072 6.854 1.834 1.00 0.00 H new ATOM 82 N LYS A 6 6.931 4.406 1.152 1.00 0.00 N ATOM 83 CA LYS A 6 5.921 3.384 1.370 1.00 0.00 C ATOM 84 C LYS A 6 5.357 2.934 0.022 1.00 0.00 C ATOM 85 O LYS A 6 4.145 2.797 -0.135 1.00 0.00 O ATOM 86 CB LYS A 6 4.854 3.885 2.346 1.00 0.00 C ATOM 87 CG LYS A 6 5.493 4.419 3.630 1.00 0.00 C ATOM 88 CD LYS A 6 4.784 3.864 4.867 1.00 0.00 C ATOM 89 CE LYS A 6 5.176 2.407 5.116 1.00 0.00 C ATOM 90 NZ LYS A 6 4.645 1.943 6.417 1.00 0.00 N ATOM 0 H LYS A 6 7.823 4.229 1.614 1.00 0.00 H new ATOM 0 HA LYS A 6 6.364 2.506 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.265 4.672 1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.167 3.074 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.548 4.145 3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.447 5.508 3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.040 4.467 5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.704 3.936 4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.790 1.778 4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.262 2.309 5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.143 1.077 6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.789 2.682 7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.628 1.743 6.326 1.00 0.00 H new ATOM 104 N PRO A 7 6.288 2.710 -0.945 1.00 0.00 N ATOM 105 CA PRO A 7 5.897 2.279 -2.276 1.00 0.00 C ATOM 106 C PRO A 7 5.492 0.803 -2.276 1.00 0.00 C ATOM 107 O PRO A 7 4.600 0.400 -3.022 1.00 0.00 O ATOM 108 CB PRO A 7 7.106 2.562 -3.153 1.00 0.00 C ATOM 109 CG PRO A 7 8.284 2.708 -2.204 1.00 0.00 C ATOM 110 CD PRO A 7 7.733 2.862 -0.797 1.00 0.00 C ATOM 0 HA PRO A 7 5.019 2.807 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.273 1.751 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.960 3.470 -3.738 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.934 1.835 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.887 3.575 -2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.144 2.107 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.988 3.835 -0.376 1.00 0.00 H new ATOM 118 N LEU A 8 6.167 0.037 -1.431 1.00 0.00 N ATOM 119 CA LEU A 8 5.889 -1.386 -1.325 1.00 0.00 C ATOM 120 C LEU A 8 4.732 -1.603 -0.347 1.00 0.00 C ATOM 121 O LEU A 8 3.979 -2.566 -0.474 1.00 0.00 O ATOM 122 CB LEU A 8 7.158 -2.154 -0.956 1.00 0.00 C ATOM 123 CG LEU A 8 7.938 -2.761 -2.125 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.447 -2.635 -1.901 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.514 -4.209 -2.374 1.00 0.00 C ATOM 0 H LEU A 8 6.905 0.375 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 8 5.572 -1.785 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.821 -1.481 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.887 -2.957 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 8 7.698 -2.197 -3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.978 -3.074 -2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.715 -1.582 -1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.724 -3.159 -0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.083 -4.616 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.706 -4.803 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.450 -4.241 -2.610 1.00 0.00 H new ATOM 137 N GLU A 9 4.627 -0.690 0.608 1.00 0.00 N ATOM 138 CA GLU A 9 3.576 -0.769 1.608 1.00 0.00 C ATOM 139 C GLU A 9 2.204 -0.821 0.931 1.00 0.00 C ATOM 140 O GLU A 9 1.218 -1.215 1.553 1.00 0.00 O ATOM 141 CB GLU A 9 3.661 0.404 2.586 1.00 0.00 C ATOM 142 CG GLU A 9 2.367 1.219 2.577 1.00 0.00 C ATOM 143 CD GLU A 9 2.363 2.256 3.705 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.062 3.428 3.397 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.662 1.849 4.848 1.00 0.00 O ATOM 0 H GLU A 9 5.253 0.109 0.710 1.00 0.00 H new ATOM 0 HA GLU A 9 3.713 -1.686 2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.853 0.030 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.501 1.045 2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.256 1.721 1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.512 0.552 2.688 1.00 0.00 H new ATOM 153 N ASP A 10 2.186 -0.419 -0.330 1.00 0.00 N ATOM 154 CA ASP A 10 0.951 -0.415 -1.097 1.00 0.00 C ATOM 155 C ASP A 10 0.917 -1.645 -2.007 1.00 0.00 C ATOM 156 O ASP A 10 -0.107 -1.938 -2.622 1.00 0.00 O ATOM 157 CB ASP A 10 0.857 0.830 -1.980 1.00 0.00 C ATOM 158 CG ASP A 10 -0.356 1.723 -1.711 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.890 1.631 -0.584 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.723 2.477 -2.638 1.00 0.00 O ATOM 0 H ASP A 10 3.007 -0.093 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 10 0.117 -0.423 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.762 1.422 -1.845 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.834 0.516 -3.024 1.00 0.00 H new ATOM 166 N LYS A 11 2.049 -2.332 -2.062 1.00 0.00 N ATOM 167 CA LYS A 11 2.161 -3.523 -2.887 1.00 0.00 C ATOM 168 C LYS A 11 2.128 -4.762 -1.991 1.00 0.00 C ATOM 169 O LYS A 11 1.766 -5.849 -2.440 1.00 0.00 O ATOM 170 CB LYS A 11 3.401 -3.443 -3.779 1.00 0.00 C ATOM 171 CG LYS A 11 3.826 -1.988 -3.996 1.00 0.00 C ATOM 172 CD LYS A 11 3.108 -1.381 -5.203 1.00 0.00 C ATOM 173 CE LYS A 11 3.270 0.140 -5.229 1.00 0.00 C ATOM 174 NZ LYS A 11 2.652 0.706 -6.448 1.00 0.00 N ATOM 0 H LYS A 11 2.896 -2.087 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 11 1.312 -3.597 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.219 -4.001 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.193 -3.912 -4.740 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.603 -1.403 -3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.904 -1.939 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.509 -1.809 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.049 -1.637 -5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.807 0.576 -4.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.328 0.400 -5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.771 1.739 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.112 0.303 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.638 0.474 -6.463 1.00 0.00 H new ATOM 188 N ILE A 12 2.513 -4.559 -0.739 1.00 0.00 N ATOM 189 CA ILE A 12 2.532 -5.647 0.224 1.00 0.00 C ATOM 190 C ILE A 12 1.220 -5.648 1.012 1.00 0.00 C ATOM 191 O ILE A 12 0.885 -6.636 1.665 1.00 0.00 O ATOM 192 CB ILE A 12 3.779 -5.561 1.106 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.792 -4.258 1.910 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.052 -5.732 0.273 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.819 -4.333 3.089 1.00 0.00 C ATOM 0 H ILE A 12 2.814 -3.657 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 12 2.598 -6.607 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 12 3.749 -6.382 1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.800 -4.063 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.521 -3.424 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.924 -5.667 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.038 -6.705 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.102 -4.946 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.847 -3.395 3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.809 -4.504 2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.107 -5.153 3.747 1.00 0.00 H new ATOM 207 N LEU A 13 0.515 -4.530 0.927 1.00 0.00 N ATOM 208 CA LEU A 13 -0.752 -4.389 1.624 1.00 0.00 C ATOM 209 C LEU A 13 -1.889 -4.832 0.701 1.00 0.00 C ATOM 210 O LEU A 13 -2.657 -5.729 1.044 1.00 0.00 O ATOM 211 CB LEU A 13 -0.913 -2.964 2.159 1.00 0.00 C ATOM 212 CG LEU A 13 -0.050 -2.600 3.367 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.360 -1.183 3.856 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.200 -3.636 4.483 1.00 0.00 C ATOM 0 H LEU A 13 0.797 -3.713 0.386 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.780 -5.038 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.687 -2.267 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.959 -2.814 2.426 1.00 0.00 H new ATOM 0 HG LEU A 13 0.994 -2.613 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.268 -0.949 4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.160 -0.470 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.409 -1.119 4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.425 -3.352 5.330 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.242 -3.681 4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.110 -4.614 4.115 1.00 0.00 H new ATOM 226 N VAL A 14 -1.959 -4.184 -0.452 1.00 0.00 N ATOM 227 CA VAL A 14 -2.990 -4.500 -1.427 1.00 0.00 C ATOM 228 C VAL A 14 -3.198 -6.015 -1.470 1.00 0.00 C ATOM 229 O VAL A 14 -4.264 -6.488 -1.858 1.00 0.00 O ATOM 230 CB VAL A 14 -2.621 -3.908 -2.788 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.244 -4.718 -3.925 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.030 -2.435 -2.875 1.00 0.00 C ATOM 0 H VAL A 14 -1.319 -3.441 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.940 -4.050 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.537 -3.961 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.966 -4.276 -4.882 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.882 -5.745 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.329 -4.712 -3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.756 -2.039 -3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.108 -2.348 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.518 -1.869 -2.097 1.00 0.00 H new ATOM 242 N GLN A 15 -2.161 -6.734 -1.064 1.00 0.00 N ATOM 243 CA GLN A 15 -2.215 -8.186 -1.051 1.00 0.00 C ATOM 244 C GLN A 15 -3.037 -8.675 0.143 1.00 0.00 C ATOM 245 O GLN A 15 -4.014 -9.402 -0.027 1.00 0.00 O ATOM 246 CB GLN A 15 -0.809 -8.788 -1.034 1.00 0.00 C ATOM 247 CG GLN A 15 0.251 -7.712 -1.281 1.00 0.00 C ATOM 248 CD GLN A 15 1.571 -8.339 -1.733 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.349 -8.847 -0.943 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.780 -8.273 -3.044 1.00 0.00 N ATOM 0 H GLN A 15 -1.278 -6.337 -0.742 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.705 -8.520 -1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.627 -9.269 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.732 -9.562 -1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.103 -7.014 -2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.411 -7.137 -0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.087 -7.833 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.634 -8.662 -3.445 1.00 0.00 H new ATOM 259 N ALA A 16 -2.608 -8.258 1.326 1.00 0.00 N ATOM 260 CA ALA A 16 -3.291 -8.645 2.548 1.00 0.00 C ATOM 261 C ALA A 16 -4.558 -7.802 2.708 1.00 0.00 C ATOM 262 O ALA A 16 -5.381 -8.071 3.582 1.00 0.00 O ATOM 263 CB ALA A 16 -2.338 -8.494 3.736 1.00 0.00 C ATOM 0 H ALA A 16 -1.796 -7.656 1.463 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.594 -9.691 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.851 -8.784 4.653 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.468 -9.134 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.015 -7.456 3.814 1.00 0.00 H new ATOM 269 N ASN A 17 -4.676 -6.800 1.850 1.00 0.00 N ATOM 270 CA ASN A 17 -5.829 -5.915 1.885 1.00 0.00 C ATOM 271 C ASN A 17 -6.896 -6.438 0.922 1.00 0.00 C ATOM 272 O ASN A 17 -8.091 -6.279 1.167 1.00 0.00 O ATOM 273 CB ASN A 17 -5.451 -4.500 1.448 1.00 0.00 C ATOM 274 CG ASN A 17 -4.545 -3.829 2.483 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.817 -2.747 2.976 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.456 -4.532 2.784 1.00 0.00 N ATOM 0 H ASN A 17 -3.992 -6.581 1.126 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.202 -5.888 2.909 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.943 -4.537 0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.354 -3.905 1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.788 -4.171 3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.289 -5.432 2.334 1.00 0.00 H new ATOM 283 N GLU A 18 -6.426 -7.052 -0.155 1.00 0.00 N ATOM 284 CA GLU A 18 -7.325 -7.600 -1.157 1.00 0.00 C ATOM 285 C GLU A 18 -7.582 -6.570 -2.259 1.00 0.00 C ATOM 286 O GLU A 18 -8.265 -6.862 -3.239 1.00 0.00 O ATOM 287 CB GLU A 18 -8.639 -8.062 -0.522 1.00 0.00 C ATOM 288 CG GLU A 18 -9.763 -7.061 -0.797 1.00 0.00 C ATOM 289 CD GLU A 18 -11.074 -7.518 -0.155 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.213 -8.744 0.041 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.908 -6.630 0.125 1.00 0.00 O ATOM 0 H GLU A 18 -5.434 -7.182 -0.355 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.849 -8.473 -1.605 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.914 -9.040 -0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.506 -8.178 0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.486 -6.081 -0.408 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.900 -6.949 -1.873 1.00 0.00 H new ATOM 299 N ALA A 19 -7.020 -5.386 -2.061 1.00 0.00 N ATOM 300 CA ALA A 19 -7.179 -4.312 -3.027 1.00 0.00 C ATOM 301 C ALA A 19 -8.182 -3.291 -2.487 1.00 0.00 C ATOM 302 O ALA A 19 -8.704 -2.471 -3.239 1.00 0.00 O ATOM 303 CB ALA A 19 -7.609 -4.896 -4.374 1.00 0.00 C ATOM 0 H ALA A 19 -6.454 -5.147 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.233 -3.794 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.728 -4.090 -5.098 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.849 -5.593 -4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.557 -5.422 -4.257 1.00 0.00 H new ATOM 309 N GLU A 20 -8.423 -3.377 -1.186 1.00 0.00 N ATOM 310 CA GLU A 20 -9.354 -2.470 -0.536 1.00 0.00 C ATOM 311 C GLU A 20 -8.703 -1.103 -0.322 1.00 0.00 C ATOM 312 O GLU A 20 -8.847 -0.205 -1.151 1.00 0.00 O ATOM 313 CB GLU A 20 -9.854 -3.053 0.787 1.00 0.00 C ATOM 314 CG GLU A 20 -10.743 -4.276 0.547 1.00 0.00 C ATOM 315 CD GLU A 20 -12.164 -4.027 1.056 1.00 0.00 C ATOM 316 OE1 GLU A 20 -13.052 -3.848 0.195 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.330 -4.023 2.295 1.00 0.00 O ATOM 0 H GLU A 20 -7.990 -4.061 -0.565 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.218 -2.340 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.004 -3.333 1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.413 -2.294 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.769 -4.508 -0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.318 -5.144 1.052 1.00 0.00 H new ATOM 325 N THR A 21 -7.998 -0.986 0.795 1.00 0.00 N ATOM 326 CA THR A 21 -7.324 0.256 1.128 1.00 0.00 C ATOM 327 C THR A 21 -6.777 0.922 -0.137 1.00 0.00 C ATOM 328 O THR A 21 -6.445 0.242 -1.107 1.00 0.00 O ATOM 329 CB THR A 21 -6.245 -0.056 2.167 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.370 -0.958 1.497 1.00 0.00 O ATOM 331 CG2 THR A 21 -6.785 -0.865 3.347 1.00 0.00 C ATOM 0 H THR A 21 -7.880 -1.732 1.480 1.00 0.00 H new ATOM 0 HA THR A 21 -8.015 0.977 1.563 1.00 0.00 H new ATOM 0 HB THR A 21 -5.814 0.875 2.534 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.999 -1.595 2.143 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.979 -1.059 4.054 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.575 -0.302 3.843 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.186 -1.812 2.986 1.00 0.00 H new ATOM 339 N THR A 22 -6.699 2.243 -0.085 1.00 0.00 N ATOM 340 CA THR A 22 -6.197 3.009 -1.213 1.00 0.00 C ATOM 341 C THR A 22 -5.100 3.973 -0.759 1.00 0.00 C ATOM 342 O THR A 22 -3.960 3.565 -0.545 1.00 0.00 O ATOM 343 CB THR A 22 -7.386 3.709 -1.875 1.00 0.00 C ATOM 344 OG1 THR A 22 -8.127 4.242 -0.781 1.00 0.00 O ATOM 345 CG2 THR A 22 -8.353 2.724 -2.536 1.00 0.00 C ATOM 0 H THR A 22 -6.975 2.803 0.721 1.00 0.00 H new ATOM 0 HA THR A 22 -5.729 2.361 -1.954 1.00 0.00 H new ATOM 0 HB THR A 22 -7.022 4.415 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.916 4.715 -1.120 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.178 3.273 -2.990 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.827 2.158 -3.305 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.744 2.038 -1.784 1.00 0.00 H new ATOM 353 N THR A 23 -5.484 5.234 -0.624 1.00 0.00 N ATOM 354 CA THR A 23 -4.547 6.260 -0.198 1.00 0.00 C ATOM 355 C THR A 23 -5.190 7.169 0.850 1.00 0.00 C ATOM 356 O THR A 23 -6.246 6.845 1.394 1.00 0.00 O ATOM 357 CB THR A 23 -4.070 7.010 -1.444 1.00 0.00 C ATOM 358 OG1 THR A 23 -5.251 7.620 -1.954 1.00 0.00 O ATOM 359 CG2 THR A 23 -3.623 6.067 -2.561 1.00 0.00 C ATOM 0 H THR A 23 -6.431 5.568 -0.802 1.00 0.00 H new ATOM 0 HA THR A 23 -3.676 5.822 0.290 1.00 0.00 H new ATOM 0 HB THR A 23 -3.245 7.670 -1.177 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.033 8.129 -2.763 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.295 6.651 -3.421 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.799 5.448 -2.207 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.457 5.428 -2.853 1.00 0.00 H new ATOM 367 N ALA A 24 -4.530 8.289 1.103 1.00 0.00 N ATOM 368 CA ALA A 24 -5.025 9.247 2.076 1.00 0.00 C ATOM 369 C ALA A 24 -4.970 10.653 1.474 1.00 0.00 C ATOM 370 O ALA A 24 -5.948 11.396 1.536 1.00 0.00 O ATOM 371 CB ALA A 24 -4.208 9.132 3.366 1.00 0.00 C ATOM 0 H ALA A 24 -3.655 8.555 0.650 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.064 9.037 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.579 9.851 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.303 8.123 3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.160 9.340 3.152 1.00 0.00 H new ATOM 377 N SER A 25 -3.818 10.974 0.907 1.00 0.00 N ATOM 378 CA SER A 25 -3.623 12.279 0.294 1.00 0.00 C ATOM 379 C SER A 25 -2.590 12.179 -0.830 1.00 0.00 C ATOM 380 O SER A 25 -2.783 11.435 -1.791 1.00 0.00 O ATOM 381 CB SER A 25 -3.182 13.313 1.332 1.00 0.00 C ATOM 382 OG SER A 25 -2.813 14.550 0.726 1.00 0.00 O ATOM 0 H SER A 25 -3.009 10.354 0.858 1.00 0.00 H new ATOM 0 HA SER A 25 -4.574 12.608 -0.125 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.992 13.483 2.041 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.338 12.921 1.900 1.00 0.00 H new ATOM 0 HG SER A 25 -2.539 15.185 1.420 1.00 0.00 H new TER 388 SER A 25