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= -9.23! C(o=-8.5!,f=-16!) USER MOD Set 1.2: A 21 THR OG1 : rot -149:sc= 0.734 USER MOD Single : A 1 ALA N :NH3+ 164:sc= -0.125 (180deg=-0.491) USER MOD Single : A 2 LYS NZ :NH3+ -134:sc= -0.234 (180deg=-0.855) USER MOD Single : A 4 ASN : amide:sc= -2.61! K(o=-2.6!,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= 0.784 (180deg=0.215!) USER MOD Single : A 15 GLN : amide:sc= -4.08! C(o=-4.1!,f=-4.4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0325 USER MOD Single : A 23 THR OG1 : rot 28:sc= -0.462 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.391 8.740 4.626 1.00 0.00 N ATOM 2 CA ALA A 1 11.326 8.259 5.489 1.00 0.00 C ATOM 3 C ALA A 1 10.880 6.874 5.018 1.00 0.00 C ATOM 4 O ALA A 1 9.742 6.471 5.254 1.00 0.00 O ATOM 5 CB ALA A 1 10.177 9.271 5.494 1.00 0.00 C ATOM 0 H1 ALA A 1 12.511 9.764 4.761 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.278 8.253 4.865 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.147 8.548 3.633 1.00 0.00 H new ATOM 0 HA ALA A 1 11.679 8.160 6.516 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.378 8.911 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.539 10.230 5.864 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.796 9.393 4.480 1.00 0.00 H new ATOM 11 N LYS A 2 11.801 6.182 4.363 1.00 0.00 N ATOM 12 CA LYS A 2 11.515 4.849 3.858 1.00 0.00 C ATOM 13 C LYS A 2 11.065 3.956 5.015 1.00 0.00 C ATOM 14 O LYS A 2 10.355 4.407 5.912 1.00 0.00 O ATOM 15 CB LYS A 2 12.719 4.300 3.089 1.00 0.00 C ATOM 16 CG LYS A 2 14.030 4.667 3.787 1.00 0.00 C ATOM 17 CD LYS A 2 14.113 4.025 5.173 1.00 0.00 C ATOM 18 CE LYS A 2 13.660 5.004 6.258 1.00 0.00 C ATOM 19 NZ LYS A 2 13.998 4.481 7.601 1.00 0.00 N ATOM 0 H LYS A 2 12.744 6.518 4.170 1.00 0.00 H new ATOM 0 HA LYS A 2 10.694 4.880 3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.638 3.216 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.719 4.698 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.873 4.339 3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.106 5.750 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.490 3.131 5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.137 3.707 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.139 5.971 6.107 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.585 5.166 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.178 4.589 8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.249 3.474 7.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.805 5.012 7.987 1.00 0.00 H new ATOM 33 N VAL A 3 11.496 2.703 4.957 1.00 0.00 N ATOM 34 CA VAL A 3 11.145 1.743 5.988 1.00 0.00 C ATOM 35 C VAL A 3 9.778 1.133 5.668 1.00 0.00 C ATOM 36 O VAL A 3 9.588 -0.075 5.798 1.00 0.00 O ATOM 37 CB VAL A 3 11.194 2.411 7.364 1.00 0.00 C ATOM 38 CG1 VAL A 3 9.785 2.715 7.877 1.00 0.00 C ATOM 39 CG2 VAL A 3 11.967 1.549 8.364 1.00 0.00 C ATOM 0 H VAL A 3 12.085 2.332 4.211 1.00 0.00 H new ATOM 0 HA VAL A 3 11.867 0.927 6.011 1.00 0.00 H new ATOM 0 HB VAL A 3 11.723 3.358 7.258 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.849 3.189 8.856 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.281 3.386 7.181 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.220 1.787 7.960 1.00 0.00 H new ATOM 0 HG21 VAL A 3 11.987 2.046 9.334 1.00 0.00 H new ATOM 0 HG22 VAL A 3 11.478 0.580 8.463 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.987 1.406 8.008 1.00 0.00 H new ATOM 49 N ASN A 4 8.863 1.997 5.255 1.00 0.00 N ATOM 50 CA ASN A 4 7.520 1.558 4.914 1.00 0.00 C ATOM 51 C ASN A 4 7.306 1.706 3.407 1.00 0.00 C ATOM 52 O ASN A 4 6.427 1.062 2.836 1.00 0.00 O ATOM 53 CB ASN A 4 6.466 2.409 5.627 1.00 0.00 C ATOM 54 CG ASN A 4 5.854 1.651 6.806 1.00 0.00 C ATOM 55 OD1 ASN A 4 4.720 1.203 6.768 1.00 0.00 O ATOM 56 ND2 ASN A 4 6.664 1.532 7.854 1.00 0.00 N ATOM 0 H ASN A 4 9.025 2.998 5.149 1.00 0.00 H new ATOM 0 HA ASN A 4 7.416 0.518 5.224 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.920 3.334 5.981 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.682 2.688 4.923 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.347 1.042 8.691 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.602 1.930 7.821 1.00 0.00 H new ATOM 63 N ILE A 5 8.125 2.556 2.805 1.00 0.00 N ATOM 64 CA ILE A 5 8.037 2.794 1.375 1.00 0.00 C ATOM 65 C ILE A 5 6.565 2.840 0.959 1.00 0.00 C ATOM 66 O ILE A 5 5.913 1.802 0.860 1.00 0.00 O ATOM 67 CB ILE A 5 8.862 1.760 0.608 1.00 0.00 C ATOM 68 CG1 ILE A 5 8.967 0.450 1.392 1.00 0.00 C ATOM 69 CG2 ILE A 5 10.237 2.320 0.239 1.00 0.00 C ATOM 70 CD1 ILE A 5 9.855 0.621 2.627 1.00 0.00 C ATOM 0 H ILE A 5 8.853 3.088 3.282 1.00 0.00 H new ATOM 0 HA ILE A 5 8.469 3.762 1.123 1.00 0.00 H new ATOM 0 HB ILE A 5 8.345 1.535 -0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.973 0.123 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.376 -0.330 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.803 1.565 -0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.114 3.203 -0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.775 2.592 1.147 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.913 -0.324 3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.855 0.924 2.317 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.430 1.385 3.278 1.00 0.00 H new ATOM 82 N LYS A 6 6.084 4.052 0.730 1.00 0.00 N ATOM 83 CA LYS A 6 4.702 4.247 0.328 1.00 0.00 C ATOM 84 C LYS A 6 4.447 3.498 -0.982 1.00 0.00 C ATOM 85 O LYS A 6 3.334 3.038 -1.231 1.00 0.00 O ATOM 86 CB LYS A 6 4.367 5.738 0.261 1.00 0.00 C ATOM 87 CG LYS A 6 4.445 6.381 1.647 1.00 0.00 C ATOM 88 CD LYS A 6 3.051 6.743 2.162 1.00 0.00 C ATOM 89 CE LYS A 6 2.878 6.315 3.621 1.00 0.00 C ATOM 90 NZ LYS A 6 2.554 7.485 4.468 1.00 0.00 N ATOM 0 H LYS A 6 6.628 4.911 0.815 1.00 0.00 H new ATOM 0 HA LYS A 6 4.026 3.827 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.059 6.240 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.366 5.871 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.927 5.695 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.064 7.277 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.894 7.818 2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.294 6.259 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.084 5.572 3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.792 5.842 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.440 7.178 5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.325 8.181 4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.669 7.920 4.136 1.00 0.00 H new ATOM 104 N PRO A 7 5.523 3.400 -1.806 1.00 0.00 N ATOM 105 CA PRO A 7 5.428 2.716 -3.085 1.00 0.00 C ATOM 106 C PRO A 7 5.391 1.198 -2.894 1.00 0.00 C ATOM 107 O PRO A 7 4.909 0.472 -3.761 1.00 0.00 O ATOM 108 CB PRO A 7 6.639 3.187 -3.874 1.00 0.00 C ATOM 109 CG PRO A 7 7.611 3.749 -2.851 1.00 0.00 C ATOM 110 CD PRO A 7 6.857 3.934 -1.544 1.00 0.00 C ATOM 0 HA PRO A 7 4.507 2.949 -3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.089 2.363 -4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.358 3.946 -4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.454 3.072 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.019 4.700 -3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.344 3.401 -0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.814 4.985 -1.257 1.00 0.00 H new ATOM 118 N LEU A 8 5.909 0.765 -1.754 1.00 0.00 N ATOM 119 CA LEU A 8 5.942 -0.652 -1.437 1.00 0.00 C ATOM 120 C LEU A 8 4.851 -0.967 -0.409 1.00 0.00 C ATOM 121 O LEU A 8 4.376 -2.098 -0.330 1.00 0.00 O ATOM 122 CB LEU A 8 7.345 -1.071 -0.993 1.00 0.00 C ATOM 123 CG LEU A 8 8.251 -1.642 -2.085 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.693 -1.164 -1.906 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.154 -3.168 -2.134 1.00 0.00 C ATOM 0 H LEU A 8 6.309 1.371 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 8 5.724 -1.245 -2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.840 -0.204 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.247 -1.816 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 8 7.905 -1.266 -3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.316 -1.584 -2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.725 -0.076 -1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.067 -1.491 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.808 -3.549 -2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.460 -3.583 -1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.125 -3.461 -2.345 1.00 0.00 H new ATOM 137 N GLU A 9 4.489 0.055 0.351 1.00 0.00 N ATOM 138 CA GLU A 9 3.464 -0.099 1.371 1.00 0.00 C ATOM 139 C GLU A 9 2.096 -0.318 0.721 1.00 0.00 C ATOM 140 O GLU A 9 1.157 -0.759 1.379 1.00 0.00 O ATOM 141 CB GLU A 9 3.437 1.112 2.307 1.00 0.00 C ATOM 142 CG GLU A 9 2.166 1.936 2.100 1.00 0.00 C ATOM 143 CD GLU A 9 2.192 3.208 2.953 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.093 3.638 3.364 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.312 3.719 3.174 1.00 0.00 O ATOM 0 H GLU A 9 4.886 0.992 0.282 1.00 0.00 H new ATOM 0 HA GLU A 9 3.705 -0.977 1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.493 0.777 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.313 1.736 2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.068 2.202 1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.293 1.337 2.360 1.00 0.00 H new ATOM 153 N ASP A 10 2.030 -0.001 -0.565 1.00 0.00 N ATOM 154 CA ASP A 10 0.794 -0.158 -1.311 1.00 0.00 C ATOM 155 C ASP A 10 0.848 -1.462 -2.108 1.00 0.00 C ATOM 156 O ASP A 10 -0.157 -1.889 -2.676 1.00 0.00 O ATOM 157 CB ASP A 10 0.597 0.993 -2.300 1.00 0.00 C ATOM 158 CG ASP A 10 -0.604 1.895 -2.010 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.367 2.148 -2.968 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.734 2.311 -0.838 1.00 0.00 O ATOM 0 H ASP A 10 2.813 0.364 -1.108 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.031 -0.166 -0.599 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.499 1.605 -2.307 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.487 0.577 -3.301 1.00 0.00 H new ATOM 166 N LYS A 11 2.031 -2.060 -2.126 1.00 0.00 N ATOM 167 CA LYS A 11 2.227 -3.307 -2.845 1.00 0.00 C ATOM 168 C LYS A 11 2.245 -4.467 -1.848 1.00 0.00 C ATOM 169 O LYS A 11 1.949 -5.605 -2.210 1.00 0.00 O ATOM 170 CB LYS A 11 3.481 -3.228 -3.720 1.00 0.00 C ATOM 171 CG LYS A 11 3.789 -1.782 -4.107 1.00 0.00 C ATOM 172 CD LYS A 11 3.075 -1.397 -5.405 1.00 0.00 C ATOM 173 CE LYS A 11 3.121 0.116 -5.628 1.00 0.00 C ATOM 174 NZ LYS A 11 4.428 0.517 -6.196 1.00 0.00 N ATOM 0 H LYS A 11 2.862 -1.704 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 11 1.398 -3.488 -3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.330 -3.653 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.339 -3.827 -4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.478 -1.113 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.865 -1.656 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.543 -1.907 -6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.038 -1.731 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.318 0.415 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.954 0.634 -4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.330 1.433 -6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.128 0.602 -5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.746 -0.202 -6.877 1.00 0.00 H new ATOM 188 N ILE A 12 2.597 -4.140 -0.613 1.00 0.00 N ATOM 189 CA ILE A 12 2.656 -5.142 0.439 1.00 0.00 C ATOM 190 C ILE A 12 1.325 -5.162 1.193 1.00 0.00 C ATOM 191 O ILE A 12 1.020 -6.127 1.893 1.00 0.00 O ATOM 192 CB ILE A 12 3.871 -4.901 1.338 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.780 -3.538 2.027 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.174 -5.062 0.556 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.799 -3.580 3.200 1.00 0.00 C ATOM 0 H ILE A 12 2.844 -3.196 -0.317 1.00 0.00 H new ATOM 0 HA ILE A 12 2.795 -6.136 0.014 1.00 0.00 H new ATOM 0 HB ILE A 12 3.872 -5.659 2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.766 -3.240 2.384 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.460 -2.784 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.021 -4.885 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.234 -6.073 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.198 -4.343 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.754 -2.598 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.809 -3.854 2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.135 -4.318 3.929 1.00 0.00 H new ATOM 207 N LEU A 13 0.569 -4.088 1.024 1.00 0.00 N ATOM 208 CA LEU A 13 -0.722 -3.971 1.680 1.00 0.00 C ATOM 209 C LEU A 13 -1.808 -4.543 0.767 1.00 0.00 C ATOM 210 O LEU A 13 -2.536 -5.453 1.156 1.00 0.00 O ATOM 211 CB LEU A 13 -0.976 -2.525 2.110 1.00 0.00 C ATOM 212 CG LEU A 13 -0.173 -2.030 3.314 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.594 -0.614 3.710 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.282 -3.010 4.486 1.00 0.00 C ATOM 0 H LEU A 13 0.826 -3.291 0.442 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.737 -4.558 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.762 -1.873 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.037 -2.416 2.337 1.00 0.00 H new ATOM 0 HG LEU A 13 0.878 -1.985 3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.007 -0.287 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.423 0.064 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.652 -0.609 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.298 -2.635 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.327 -3.111 4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.105 -3.983 4.184 1.00 0.00 H new ATOM 226 N VAL A 14 -1.881 -3.983 -0.432 1.00 0.00 N ATOM 227 CA VAL A 14 -2.866 -4.424 -1.406 1.00 0.00 C ATOM 228 C VAL A 14 -2.995 -5.948 -1.336 1.00 0.00 C ATOM 229 O VAL A 14 -4.029 -6.503 -1.709 1.00 0.00 O ATOM 230 CB VAL A 14 -2.487 -3.919 -2.799 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.989 -4.875 -3.883 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.016 -2.502 -3.030 1.00 0.00 C ATOM 0 H VAL A 14 -1.274 -3.228 -0.751 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.845 -4.003 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.399 -3.885 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.707 -4.493 -4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.544 -5.859 -3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.074 -4.955 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.733 -2.166 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.102 -2.500 -2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.590 -1.829 -2.286 1.00 0.00 H new ATOM 242 N GLN A 15 -1.933 -6.579 -0.859 1.00 0.00 N ATOM 243 CA GLN A 15 -1.917 -8.028 -0.737 1.00 0.00 C ATOM 244 C GLN A 15 -2.746 -8.468 0.471 1.00 0.00 C ATOM 245 O GLN A 15 -3.684 -9.252 0.331 1.00 0.00 O ATOM 246 CB GLN A 15 -0.482 -8.552 -0.639 1.00 0.00 C ATOM 247 CG GLN A 15 0.527 -7.451 -0.964 1.00 0.00 C ATOM 248 CD GLN A 15 1.883 -8.047 -1.351 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.726 -8.331 -0.516 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.044 -8.219 -2.659 1.00 0.00 N ATOM 0 H GLN A 15 -1.078 -6.115 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.365 -8.455 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.298 -8.934 0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.348 -9.387 -1.327 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.149 -6.836 -1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.647 -6.796 -0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.297 -7.960 -3.303 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.915 -8.610 -3.019 1.00 0.00 H new ATOM 259 N ALA A 16 -2.370 -7.945 1.629 1.00 0.00 N ATOM 260 CA ALA A 16 -3.067 -8.275 2.860 1.00 0.00 C ATOM 261 C ALA A 16 -4.379 -7.491 2.924 1.00 0.00 C ATOM 262 O ALA A 16 -5.212 -7.736 3.796 1.00 0.00 O ATOM 263 CB ALA A 16 -2.158 -7.986 4.056 1.00 0.00 C ATOM 0 H ALA A 16 -1.592 -7.295 1.740 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.314 -9.336 2.887 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.682 -8.234 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.253 -8.589 3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.891 -6.929 4.063 1.00 0.00 H new ATOM 269 N ASN A 17 -4.524 -6.563 1.988 1.00 0.00 N ATOM 270 CA ASN A 17 -5.721 -5.742 1.928 1.00 0.00 C ATOM 271 C ASN A 17 -6.730 -6.389 0.976 1.00 0.00 C ATOM 272 O ASN A 17 -7.939 -6.276 1.177 1.00 0.00 O ATOM 273 CB ASN A 17 -5.401 -4.343 1.397 1.00 0.00 C ATOM 274 CG ASN A 17 -4.558 -3.556 2.403 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.895 -2.456 2.808 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.445 -4.179 2.780 1.00 0.00 N ATOM 0 H ASN A 17 -3.832 -6.362 1.266 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.127 -5.662 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.865 -4.423 0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.328 -3.806 1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.814 -3.736 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.223 -5.100 2.402 1.00 0.00 H new ATOM 283 N GLU A 18 -6.197 -7.053 -0.039 1.00 0.00 N ATOM 284 CA GLU A 18 -7.037 -7.717 -1.021 1.00 0.00 C ATOM 285 C GLU A 18 -7.311 -6.785 -2.203 1.00 0.00 C ATOM 286 O GLU A 18 -7.948 -7.182 -3.177 1.00 0.00 O ATOM 287 CB GLU A 18 -8.344 -8.200 -0.389 1.00 0.00 C ATOM 288 CG GLU A 18 -9.508 -7.285 -0.770 1.00 0.00 C ATOM 289 CD GLU A 18 -10.813 -7.762 -0.130 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.711 -6.907 0.032 1.00 0.00 O ATOM 291 OE2 GLU A 18 -10.883 -8.970 0.184 1.00 0.00 O ATOM 0 H GLU A 18 -5.194 -7.145 -0.203 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.505 -8.594 -1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.555 -9.218 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.239 -8.228 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.293 -6.265 -0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.618 -7.262 -1.854 1.00 0.00 H new ATOM 299 N ALA A 19 -6.816 -5.563 -2.078 1.00 0.00 N ATOM 300 CA ALA A 19 -7.000 -4.570 -3.124 1.00 0.00 C ATOM 301 C ALA A 19 -8.071 -3.568 -2.686 1.00 0.00 C ATOM 302 O ALA A 19 -8.608 -2.830 -3.512 1.00 0.00 O ATOM 303 CB ALA A 19 -7.357 -5.271 -4.435 1.00 0.00 C ATOM 0 H ALA A 19 -6.288 -5.237 -1.269 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.078 -4.014 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.495 -4.527 -5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.551 -5.949 -4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.279 -5.837 -4.305 1.00 0.00 H new ATOM 309 N GLU A 20 -8.349 -3.573 -1.392 1.00 0.00 N ATOM 310 CA GLU A 20 -9.344 -2.675 -0.837 1.00 0.00 C ATOM 311 C GLU A 20 -8.770 -1.264 -0.702 1.00 0.00 C ATOM 312 O GLU A 20 -8.935 -0.434 -1.596 1.00 0.00 O ATOM 313 CB GLU A 20 -9.857 -3.188 0.511 1.00 0.00 C ATOM 314 CG GLU A 20 -10.676 -4.468 0.335 1.00 0.00 C ATOM 315 CD GLU A 20 -12.123 -4.258 0.784 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.482 -4.833 1.834 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.840 -3.526 0.066 1.00 0.00 O ATOM 0 H GLU A 20 -7.901 -4.186 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.192 -2.638 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.015 -3.380 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.470 -2.422 0.986 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.657 -4.776 -0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.225 -5.275 0.913 1.00 0.00 H new ATOM 325 N THR A 21 -8.107 -1.032 0.421 1.00 0.00 N ATOM 326 CA THR A 21 -7.506 0.265 0.684 1.00 0.00 C ATOM 327 C THR A 21 -6.959 0.870 -0.610 1.00 0.00 C ATOM 328 O THR A 21 -6.198 0.224 -1.329 1.00 0.00 O ATOM 329 CB THR A 21 -6.442 0.083 1.768 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.502 -0.815 1.184 1.00 0.00 O ATOM 331 CG2 THR A 21 -6.971 -0.674 2.988 1.00 0.00 C ATOM 0 H THR A 21 -7.972 -1.721 1.161 1.00 0.00 H new ATOM 0 HA THR A 21 -8.245 0.977 1.052 1.00 0.00 H new ATOM 0 HB THR A 21 -6.071 1.060 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.090 -1.360 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.176 -0.775 3.726 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.804 -0.123 3.425 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.311 -1.664 2.683 1.00 0.00 H new ATOM 339 N THR A 22 -7.367 2.104 -0.868 1.00 0.00 N ATOM 340 CA THR A 22 -6.928 2.804 -2.062 1.00 0.00 C ATOM 341 C THR A 22 -6.035 3.989 -1.687 1.00 0.00 C ATOM 342 O THR A 22 -5.995 4.398 -0.528 1.00 0.00 O ATOM 343 CB THR A 22 -8.170 3.206 -2.861 1.00 0.00 C ATOM 344 OG1 THR A 22 -9.063 3.717 -1.874 1.00 0.00 O ATOM 345 CG2 THR A 22 -8.908 2.000 -3.442 1.00 0.00 C ATOM 0 H THR A 22 -7.998 2.637 -0.269 1.00 0.00 H new ATOM 0 HA THR A 22 -6.314 2.162 -2.693 1.00 0.00 H new ATOM 0 HB THR A 22 -7.882 3.878 -3.669 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.896 4.004 -2.303 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.781 2.341 -3.999 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.242 1.453 -4.110 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.228 1.345 -2.632 1.00 0.00 H new ATOM 353 N THR A 23 -5.342 4.506 -2.692 1.00 0.00 N ATOM 354 CA THR A 23 -4.453 5.637 -2.481 1.00 0.00 C ATOM 355 C THR A 23 -3.586 5.411 -1.241 1.00 0.00 C ATOM 356 O THR A 23 -3.431 4.280 -0.786 1.00 0.00 O ATOM 357 CB THR A 23 -5.308 6.903 -2.404 1.00 0.00 C ATOM 358 OG1 THR A 23 -6.137 6.692 -1.263 1.00 0.00 O ATOM 359 CG2 THR A 23 -6.297 7.015 -3.566 1.00 0.00 C ATOM 0 H THR A 23 -5.378 4.164 -3.652 1.00 0.00 H new ATOM 0 HA THR A 23 -3.754 5.750 -3.310 1.00 0.00 H new ATOM 0 HB THR A 23 -4.659 7.779 -2.395 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.676 6.106 -0.627 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.878 7.931 -3.462 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.750 7.037 -4.509 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.968 6.156 -3.556 1.00 0.00 H new ATOM 367 N ALA A 24 -3.044 6.507 -0.729 1.00 0.00 N ATOM 368 CA ALA A 24 -2.198 6.443 0.449 1.00 0.00 C ATOM 369 C ALA A 24 -2.242 7.787 1.177 1.00 0.00 C ATOM 370 O ALA A 24 -2.555 7.843 2.366 1.00 0.00 O ATOM 371 CB ALA A 24 -0.777 6.049 0.036 1.00 0.00 C ATOM 0 H ALA A 24 -3.175 7.444 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.560 5.682 1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.141 6.001 0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.797 5.074 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.380 6.792 -0.656 1.00 0.00 H new ATOM 377 N SER A 25 -1.925 8.837 0.435 1.00 0.00 N ATOM 378 CA SER A 25 -1.925 10.177 0.996 1.00 0.00 C ATOM 379 C SER A 25 -2.355 11.190 -0.068 1.00 0.00 C ATOM 380 O SER A 25 -2.474 10.848 -1.244 1.00 0.00 O ATOM 381 CB SER A 25 -0.547 10.543 1.550 1.00 0.00 C ATOM 382 OG SER A 25 -0.610 11.643 2.455 1.00 0.00 O ATOM 0 H SER A 25 -1.666 8.787 -0.550 1.00 0.00 H new ATOM 0 HA SER A 25 -2.637 10.202 1.821 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.120 9.679 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.121 10.790 0.725 1.00 0.00 H new ATOM 0 HG SER A 25 0.289 11.845 2.788 1.00 0.00 H new TER 388 SER A 25