USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 Single : A 1 ALA N :NH3+ -112:sc= 0.14 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= -2.09! (180deg=-2.09!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -154:sc= 0.16 (180deg=0.0113) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.68! C(o=-3.7!,f=-3.8!) USER MOD Single : A 17 ASN : amide:sc= -11.3! C(o=-11!,f=-12!) USER MOD Single : A 21 THR OG1 : rot -76:sc= 0.256 USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.13! USER MOD Single : A 23 THR OG1 : rot -4:sc= -0.121! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.827 11.665 1.802 1.00 0.00 N ATOM 2 CA ALA A 1 7.284 10.983 0.604 1.00 0.00 C ATOM 3 C ALA A 1 7.955 9.665 0.998 1.00 0.00 C ATOM 4 O ALA A 1 8.344 9.482 2.151 1.00 0.00 O ATOM 5 CB ALA A 1 8.222 11.902 -0.181 1.00 0.00 C ATOM 0 H1 ALA A 1 5.787 11.676 1.820 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.182 11.166 2.642 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.184 12.642 1.803 1.00 0.00 H new ATOM 0 HA ALA A 1 6.442 10.744 -0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.565 11.390 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.690 12.811 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.080 12.161 0.439 1.00 0.00 H new ATOM 11 N LYS A 2 8.070 8.780 0.019 1.00 0.00 N ATOM 12 CA LYS A 2 8.685 7.485 0.249 1.00 0.00 C ATOM 13 C LYS A 2 7.894 6.731 1.320 1.00 0.00 C ATOM 14 O LYS A 2 7.376 5.645 1.065 1.00 0.00 O ATOM 15 CB LYS A 2 10.169 7.648 0.582 1.00 0.00 C ATOM 16 CG LYS A 2 10.618 6.610 1.612 1.00 0.00 C ATOM 17 CD LYS A 2 11.586 7.225 2.626 1.00 0.00 C ATOM 18 CE LYS A 2 10.881 8.272 3.488 1.00 0.00 C ATOM 19 NZ LYS A 2 10.406 7.668 4.754 1.00 0.00 N ATOM 0 H LYS A 2 7.747 8.935 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 2 8.650 6.881 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.763 7.544 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.350 8.651 0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.748 6.209 2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.100 5.774 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.998 6.442 3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.424 7.684 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.564 9.093 3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.038 8.694 2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.930 8.393 5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.738 6.900 4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.217 7.287 5.282 1.00 0.00 H new ATOM 33 N VAL A 3 7.826 7.338 2.496 1.00 0.00 N ATOM 34 CA VAL A 3 7.107 6.737 3.607 1.00 0.00 C ATOM 35 C VAL A 3 5.657 6.480 3.190 1.00 0.00 C ATOM 36 O VAL A 3 5.348 5.435 2.618 1.00 0.00 O ATOM 37 CB VAL A 3 7.222 7.627 4.846 1.00 0.00 C ATOM 38 CG1 VAL A 3 7.068 9.104 4.477 1.00 0.00 C ATOM 39 CG2 VAL A 3 6.205 7.216 5.912 1.00 0.00 C ATOM 0 H VAL A 3 8.257 8.239 2.704 1.00 0.00 H new ATOM 0 HA VAL A 3 7.546 5.775 3.871 1.00 0.00 H new ATOM 0 HB VAL A 3 8.219 7.491 5.266 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.154 9.714 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 3 7.849 9.386 3.771 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.091 9.265 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.308 7.864 6.782 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.197 7.308 5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.385 6.182 6.207 1.00 0.00 H new ATOM 49 N ASN A 4 4.807 7.449 3.492 1.00 0.00 N ATOM 50 CA ASN A 4 3.397 7.340 3.156 1.00 0.00 C ATOM 51 C ASN A 4 3.257 6.786 1.737 1.00 0.00 C ATOM 52 O ASN A 4 2.246 6.168 1.405 1.00 0.00 O ATOM 53 CB ASN A 4 2.713 8.708 3.200 1.00 0.00 C ATOM 54 CG ASN A 4 1.625 8.743 4.275 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.445 8.880 3.996 1.00 0.00 O ATOM 56 ND2 ASN A 4 2.087 8.614 5.514 1.00 0.00 N ATOM 0 H ASN A 4 5.067 8.314 3.966 1.00 0.00 H new ATOM 0 HA ASN A 4 2.927 6.679 3.884 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.453 9.482 3.401 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.275 8.931 2.227 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.441 8.626 6.303 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.088 8.503 5.676 1.00 0.00 H new ATOM 63 N ILE A 5 4.287 7.027 0.937 1.00 0.00 N ATOM 64 CA ILE A 5 4.290 6.559 -0.438 1.00 0.00 C ATOM 65 C ILE A 5 4.072 5.045 -0.458 1.00 0.00 C ATOM 66 O ILE A 5 3.513 4.506 -1.414 1.00 0.00 O ATOM 67 CB ILE A 5 5.569 7.005 -1.152 1.00 0.00 C ATOM 68 CG1 ILE A 5 5.504 8.491 -1.513 1.00 0.00 C ATOM 69 CG2 ILE A 5 5.847 6.129 -2.376 1.00 0.00 C ATOM 70 CD1 ILE A 5 4.074 8.908 -1.862 1.00 0.00 C ATOM 0 H ILE A 5 5.124 7.540 1.215 1.00 0.00 H new ATOM 0 HA ILE A 5 3.467 7.007 -0.995 1.00 0.00 H new ATOM 0 HB ILE A 5 6.407 6.876 -0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.867 9.088 -0.677 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.162 8.693 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.761 6.467 -2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.966 5.092 -2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.013 6.204 -3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.056 9.968 -2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.723 8.326 -2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.423 8.728 -1.006 1.00 0.00 H new ATOM 82 N LYS A 6 4.524 4.399 0.607 1.00 0.00 N ATOM 83 CA LYS A 6 4.385 2.957 0.724 1.00 0.00 C ATOM 84 C LYS A 6 4.539 2.320 -0.660 1.00 0.00 C ATOM 85 O LYS A 6 3.577 1.792 -1.214 1.00 0.00 O ATOM 86 CB LYS A 6 3.071 2.601 1.422 1.00 0.00 C ATOM 87 CG LYS A 6 3.253 2.547 2.940 1.00 0.00 C ATOM 88 CD LYS A 6 3.062 3.930 3.565 1.00 0.00 C ATOM 89 CE LYS A 6 4.170 4.233 4.577 1.00 0.00 C ATOM 90 NZ LYS A 6 3.860 3.614 5.885 1.00 0.00 N ATOM 0 H LYS A 6 4.987 4.848 1.397 1.00 0.00 H new ATOM 0 HA LYS A 6 5.175 2.548 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.310 3.339 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.713 1.637 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.537 1.847 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.248 2.171 3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.061 4.689 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.091 3.979 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.123 3.855 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.278 5.311 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.330 4.150 6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.832 3.625 6.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.200 2.631 5.893 1.00 0.00 H new ATOM 104 N PRO A 7 5.788 2.395 -1.190 1.00 0.00 N ATOM 105 CA PRO A 7 6.082 1.832 -2.498 1.00 0.00 C ATOM 106 C PRO A 7 6.162 0.306 -2.432 1.00 0.00 C ATOM 107 O PRO A 7 5.831 -0.379 -3.399 1.00 0.00 O ATOM 108 CB PRO A 7 7.391 2.479 -2.920 1.00 0.00 C ATOM 109 CG PRO A 7 8.018 3.021 -1.645 1.00 0.00 C ATOM 110 CD PRO A 7 6.952 3.014 -0.562 1.00 0.00 C ATOM 0 HA PRO A 7 5.300 2.035 -3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.048 1.754 -3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.217 3.278 -3.640 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.869 2.408 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.394 4.032 -1.804 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.278 2.449 0.311 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.727 4.025 -0.221 1.00 0.00 H new ATOM 118 N LEU A 8 6.604 -0.182 -1.284 1.00 0.00 N ATOM 119 CA LEU A 8 6.733 -1.615 -1.079 1.00 0.00 C ATOM 120 C LEU A 8 5.698 -2.074 -0.049 1.00 0.00 C ATOM 121 O LEU A 8 5.333 -3.248 -0.010 1.00 0.00 O ATOM 122 CB LEU A 8 8.172 -1.976 -0.707 1.00 0.00 C ATOM 123 CG LEU A 8 9.137 -2.175 -1.878 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.472 -1.479 -1.612 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.320 -3.662 -2.191 1.00 0.00 C ATOM 0 H LEU A 8 6.878 0.389 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 8 6.523 -2.152 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.569 -1.190 -0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.155 -2.892 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 8 8.701 -1.710 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.139 -1.636 -2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.304 -0.411 -1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.925 -1.893 -0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.010 -3.776 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.723 -4.171 -1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.357 -4.100 -2.454 1.00 0.00 H new ATOM 137 N GLU A 9 5.254 -1.124 0.760 1.00 0.00 N ATOM 138 CA GLU A 9 4.268 -1.416 1.787 1.00 0.00 C ATOM 139 C GLU A 9 2.856 -1.347 1.203 1.00 0.00 C ATOM 140 O GLU A 9 1.887 -1.706 1.869 1.00 0.00 O ATOM 141 CB GLU A 9 4.416 -0.465 2.976 1.00 0.00 C ATOM 142 CG GLU A 9 5.723 0.326 2.886 1.00 0.00 C ATOM 143 CD GLU A 9 6.101 0.919 4.245 1.00 0.00 C ATOM 144 OE1 GLU A 9 7.244 1.412 4.351 1.00 0.00 O ATOM 145 OE2 GLU A 9 5.238 0.864 5.148 1.00 0.00 O ATOM 0 H GLU A 9 5.559 -0.151 0.725 1.00 0.00 H new ATOM 0 HA GLU A 9 4.441 -2.429 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.571 0.223 3.003 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.394 -1.033 3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.523 -0.326 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.618 1.126 2.153 1.00 0.00 H new ATOM 153 N ASP A 10 2.785 -0.883 -0.037 1.00 0.00 N ATOM 154 CA ASP A 10 1.507 -0.763 -0.718 1.00 0.00 C ATOM 155 C ASP A 10 1.322 -1.956 -1.659 1.00 0.00 C ATOM 156 O ASP A 10 0.205 -2.245 -2.088 1.00 0.00 O ATOM 157 CB ASP A 10 1.448 0.515 -1.557 1.00 0.00 C ATOM 158 CG ASP A 10 0.154 0.710 -2.349 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.227 0.596 -3.591 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.877 0.970 -1.695 1.00 0.00 O ATOM 0 H ASP A 10 3.591 -0.586 -0.587 1.00 0.00 H new ATOM 0 HA ASP A 10 0.723 -0.734 0.038 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.585 1.372 -0.897 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.286 0.513 -2.254 1.00 0.00 H new ATOM 166 N LYS A 11 2.433 -2.614 -1.953 1.00 0.00 N ATOM 167 CA LYS A 11 2.407 -3.768 -2.836 1.00 0.00 C ATOM 168 C LYS A 11 2.270 -5.041 -1.999 1.00 0.00 C ATOM 169 O LYS A 11 1.789 -6.062 -2.489 1.00 0.00 O ATOM 170 CB LYS A 11 3.629 -3.765 -3.757 1.00 0.00 C ATOM 171 CG LYS A 11 4.239 -2.366 -3.856 1.00 0.00 C ATOM 172 CD LYS A 11 4.237 -1.869 -5.303 1.00 0.00 C ATOM 173 CE LYS A 11 3.729 -0.427 -5.387 1.00 0.00 C ATOM 174 NZ LYS A 11 4.325 0.265 -6.551 1.00 0.00 N ATOM 0 H LYS A 11 3.357 -2.371 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 11 1.540 -3.725 -3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.375 -4.465 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.341 -4.111 -4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.676 -1.674 -3.229 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.260 -2.383 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.245 -1.928 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.607 -2.516 -5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.642 -0.422 -5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.980 0.107 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.970 1.242 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.360 0.277 -6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.064 -0.236 -7.424 1.00 0.00 H new ATOM 188 N ILE A 12 2.702 -4.940 -0.751 1.00 0.00 N ATOM 189 CA ILE A 12 2.634 -6.072 0.158 1.00 0.00 C ATOM 190 C ILE A 12 1.325 -6.008 0.948 1.00 0.00 C ATOM 191 O ILE A 12 0.882 -7.011 1.504 1.00 0.00 O ATOM 192 CB ILE A 12 3.883 -6.126 1.041 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.035 -4.838 1.854 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.129 -6.430 0.209 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.103 -4.841 3.067 1.00 0.00 C ATOM 0 H ILE A 12 3.100 -4.092 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 12 2.625 -7.008 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 12 3.764 -6.943 1.752 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.068 -4.733 2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.813 -3.977 1.223 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.002 -6.463 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.009 -7.393 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.265 -5.651 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.231 -3.915 3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.069 -4.922 2.731 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.343 -5.689 3.708 1.00 0.00 H new ATOM 207 N LEU A 13 0.743 -4.817 0.971 1.00 0.00 N ATOM 208 CA LEU A 13 -0.506 -4.610 1.684 1.00 0.00 C ATOM 209 C LEU A 13 -1.679 -4.873 0.736 1.00 0.00 C ATOM 210 O LEU A 13 -2.533 -5.712 1.017 1.00 0.00 O ATOM 211 CB LEU A 13 -0.534 -3.220 2.324 1.00 0.00 C ATOM 212 CG LEU A 13 0.341 -3.036 3.565 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.198 -1.624 4.133 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.037 -4.109 4.614 1.00 0.00 C ATOM 0 H LEU A 13 1.113 -3.987 0.508 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.595 -5.318 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.226 -2.491 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.564 -2.986 2.592 1.00 0.00 H new ATOM 0 HG LEU A 13 1.383 -3.160 3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.831 -1.521 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.502 -0.897 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.841 -1.447 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.672 -3.956 5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.010 -4.041 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.231 -5.095 4.193 1.00 0.00 H new ATOM 226 N VAL A 14 -1.682 -4.140 -0.367 1.00 0.00 N ATOM 227 CA VAL A 14 -2.735 -4.283 -1.358 1.00 0.00 C ATOM 228 C VAL A 14 -3.106 -5.761 -1.491 1.00 0.00 C ATOM 229 O VAL A 14 -4.222 -6.092 -1.888 1.00 0.00 O ATOM 230 CB VAL A 14 -2.297 -3.655 -2.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.927 -4.384 -3.871 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.629 -2.162 -2.717 1.00 0.00 C ATOM 0 H VAL A 14 -0.972 -3.445 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.631 -3.749 -1.042 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.215 -3.760 -2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.599 -3.917 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.619 -5.429 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.013 -4.326 -3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.308 -1.739 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.705 -2.026 -2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.112 -1.656 -1.902 1.00 0.00 H new ATOM 242 N GLN A 15 -2.147 -6.612 -1.154 1.00 0.00 N ATOM 243 CA GLN A 15 -2.359 -8.048 -1.231 1.00 0.00 C ATOM 244 C GLN A 15 -3.226 -8.518 -0.062 1.00 0.00 C ATOM 245 O GLN A 15 -4.281 -9.115 -0.268 1.00 0.00 O ATOM 246 CB GLN A 15 -1.025 -8.797 -1.263 1.00 0.00 C ATOM 247 CG GLN A 15 0.142 -7.832 -1.481 1.00 0.00 C ATOM 248 CD GLN A 15 1.375 -8.571 -2.003 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.139 -9.161 -1.257 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.524 -8.507 -3.323 1.00 0.00 N ATOM 0 H GLN A 15 -1.222 -6.334 -0.827 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.885 -8.271 -2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.885 -9.337 -0.327 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.040 -9.540 -2.060 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.150 -7.058 -2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.384 -7.331 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.846 -7.996 -3.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.316 -8.969 -3.770 1.00 0.00 H new ATOM 259 N ALA A 16 -2.747 -8.235 1.140 1.00 0.00 N ATOM 260 CA ALA A 16 -3.465 -8.624 2.343 1.00 0.00 C ATOM 261 C ALA A 16 -4.628 -7.654 2.573 1.00 0.00 C ATOM 262 O ALA A 16 -5.466 -7.882 3.443 1.00 0.00 O ATOM 263 CB ALA A 16 -2.496 -8.663 3.526 1.00 0.00 C ATOM 0 H ALA A 16 -1.870 -7.741 1.307 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.885 -9.624 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.034 -8.955 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.706 -9.386 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.057 -7.676 3.669 1.00 0.00 H new ATOM 269 N ASN A 17 -4.641 -6.597 1.776 1.00 0.00 N ATOM 270 CA ASN A 17 -5.685 -5.593 1.882 1.00 0.00 C ATOM 271 C ASN A 17 -6.794 -5.910 0.876 1.00 0.00 C ATOM 272 O ASN A 17 -7.965 -5.623 1.127 1.00 0.00 O ATOM 273 CB ASN A 17 -5.144 -4.197 1.564 1.00 0.00 C ATOM 274 CG ASN A 17 -4.161 -3.732 2.641 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.299 -2.670 3.226 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.164 -4.583 2.867 1.00 0.00 N ATOM 0 H ASN A 17 -3.945 -6.414 1.053 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.064 -5.608 2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.648 -4.208 0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.971 -3.490 1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.455 -4.363 3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.109 -5.455 2.341 1.00 0.00 H new ATOM 283 N GLU A 18 -6.388 -6.496 -0.240 1.00 0.00 N ATOM 284 CA GLU A 18 -7.332 -6.856 -1.283 1.00 0.00 C ATOM 285 C GLU A 18 -7.422 -5.739 -2.325 1.00 0.00 C ATOM 286 O GLU A 18 -8.073 -5.897 -3.357 1.00 0.00 O ATOM 287 CB GLU A 18 -8.710 -7.167 -0.693 1.00 0.00 C ATOM 288 CG GLU A 18 -9.677 -6.004 -0.919 1.00 0.00 C ATOM 289 CD GLU A 18 -11.058 -6.319 -0.338 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.336 -7.524 -0.158 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.804 -5.347 -0.089 1.00 0.00 O ATOM 0 H GLU A 18 -5.417 -6.731 -0.445 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.972 -7.759 -1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.110 -8.072 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.616 -7.365 0.375 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.280 -5.101 -0.455 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.765 -5.801 -1.986 1.00 0.00 H new ATOM 299 N ALA A 19 -6.757 -4.633 -2.020 1.00 0.00 N ATOM 300 CA ALA A 19 -6.753 -3.491 -2.917 1.00 0.00 C ATOM 301 C ALA A 19 -7.285 -2.263 -2.175 1.00 0.00 C ATOM 302 O ALA A 19 -7.445 -1.196 -2.767 1.00 0.00 O ATOM 303 CB ALA A 19 -7.576 -3.819 -4.165 1.00 0.00 C ATOM 0 H ALA A 19 -6.218 -4.505 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.738 -3.265 -3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.573 -2.962 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.141 -4.680 -4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.601 -4.049 -3.875 1.00 0.00 H new ATOM 309 N GLU A 20 -7.544 -2.455 -0.890 1.00 0.00 N ATOM 310 CA GLU A 20 -8.055 -1.376 -0.061 1.00 0.00 C ATOM 311 C GLU A 20 -6.909 -0.469 0.394 1.00 0.00 C ATOM 312 O GLU A 20 -6.615 0.537 -0.251 1.00 0.00 O ATOM 313 CB GLU A 20 -8.827 -1.926 1.140 1.00 0.00 C ATOM 314 CG GLU A 20 -10.103 -2.640 0.690 1.00 0.00 C ATOM 315 CD GLU A 20 -11.303 -2.202 1.534 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.080 -1.911 2.729 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.415 -2.170 0.964 1.00 0.00 O ATOM 0 H GLU A 20 -7.410 -3.341 -0.403 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.749 -0.783 -0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.196 -2.618 1.697 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.081 -1.111 1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.294 -2.423 -0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.969 -3.719 0.773 1.00 0.00 H new ATOM 325 N THR A 21 -6.292 -0.858 1.500 1.00 0.00 N ATOM 326 CA THR A 21 -5.186 -0.091 2.048 1.00 0.00 C ATOM 327 C THR A 21 -5.651 1.312 2.442 1.00 0.00 C ATOM 328 O THR A 21 -6.810 1.506 2.804 1.00 0.00 O ATOM 329 CB THR A 21 -4.055 -0.090 1.017 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.333 1.044 0.200 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.141 -1.274 0.053 1.00 0.00 C ATOM 0 H THR A 21 -6.537 -1.694 2.031 1.00 0.00 H new ATOM 0 HA THR A 21 -4.809 -0.542 2.966 1.00 0.00 H new ATOM 0 HB THR A 21 -3.094 -0.110 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.077 0.838 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.316 -1.226 -0.657 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.082 -2.206 0.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.087 -1.236 -0.487 1.00 0.00 H new ATOM 339 N THR A 22 -4.724 2.254 2.357 1.00 0.00 N ATOM 340 CA THR A 22 -5.025 3.634 2.698 1.00 0.00 C ATOM 341 C THR A 22 -4.148 4.589 1.886 1.00 0.00 C ATOM 342 O THR A 22 -3.193 4.161 1.238 1.00 0.00 O ATOM 343 CB THR A 22 -4.856 3.793 4.211 1.00 0.00 C ATOM 344 OG1 THR A 22 -5.398 2.590 4.749 1.00 0.00 O ATOM 345 CG2 THR A 22 -5.749 4.895 4.786 1.00 0.00 C ATOM 0 H THR A 22 -3.763 2.089 2.057 1.00 0.00 H new ATOM 0 HA THR A 22 -6.053 3.890 2.441 1.00 0.00 H new ATOM 0 HB THR A 22 -3.813 4.014 4.439 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.328 2.608 5.726 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.591 4.967 5.862 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.499 5.847 4.318 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.794 4.657 4.588 1.00 0.00 H new ATOM 353 N THR A 23 -4.502 5.863 1.946 1.00 0.00 N ATOM 354 CA THR A 23 -3.759 6.881 1.225 1.00 0.00 C ATOM 355 C THR A 23 -3.335 6.359 -0.149 1.00 0.00 C ATOM 356 O THR A 23 -3.997 5.492 -0.719 1.00 0.00 O ATOM 357 CB THR A 23 -2.582 7.318 2.098 1.00 0.00 C ATOM 358 OG1 THR A 23 -1.654 6.243 1.993 1.00 0.00 O ATOM 359 CG2 THR A 23 -2.940 7.356 3.586 1.00 0.00 C ATOM 0 H THR A 23 -5.295 6.214 2.483 1.00 0.00 H new ATOM 0 HA THR A 23 -4.378 7.756 1.029 1.00 0.00 H new ATOM 0 HB THR A 23 -2.241 8.303 1.781 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.048 5.522 1.458 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.070 7.672 4.162 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.756 8.060 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.249 6.363 3.911 1.00 0.00 H new ATOM 367 N ALA A 24 -2.234 6.908 -0.641 1.00 0.00 N ATOM 368 CA ALA A 24 -1.713 6.508 -1.938 1.00 0.00 C ATOM 369 C ALA A 24 -2.863 6.434 -2.944 1.00 0.00 C ATOM 370 O ALA A 24 -3.513 5.397 -3.075 1.00 0.00 O ATOM 371 CB ALA A 24 -0.970 5.177 -1.801 1.00 0.00 C ATOM 0 H ALA A 24 -1.688 7.626 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.999 7.243 -2.309 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.579 4.877 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.145 5.292 -1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.656 4.413 -1.434 1.00 0.00 H new ATOM 377 N SER A 25 -3.082 7.545 -3.630 1.00 0.00 N ATOM 378 CA SER A 25 -4.142 7.620 -4.619 1.00 0.00 C ATOM 379 C SER A 25 -4.179 6.331 -5.444 1.00 0.00 C ATOM 380 O SER A 25 -3.226 6.019 -6.156 1.00 0.00 O ATOM 381 CB SER A 25 -3.958 8.831 -5.536 1.00 0.00 C ATOM 382 OG SER A 25 -4.930 8.866 -6.576 1.00 0.00 O ATOM 0 H SER A 25 -2.542 8.403 -3.520 1.00 0.00 H new ATOM 0 HA SER A 25 -5.090 7.737 -4.095 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.025 9.745 -4.947 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.960 8.806 -5.973 1.00 0.00 H new ATOM 0 HG SER A 25 -4.779 9.654 -7.138 1.00 0.00 H new TER 388 SER A 25