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 Single : A 1 ALA N :NH3+ 163:sc= -0.0537 (180deg=-0.459) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= -1.03 (180deg=-1.5) USER MOD Single : A 4 ASN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 0.85 (180deg=0.247!) USER MOD Single : A 15 GLN : amide:sc= -3.92! C(o=-3.9!,f=-4!) USER MOD Single : A 17 ASN : amide:sc= -11.1! C(o=-11!,f=-12!) USER MOD Single : A 21 THR OG1 : rot -72:sc= 0.703 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0077 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.917 7.844 10.530 1.00 0.00 N ATOM 2 CA ALA A 1 11.282 8.720 9.430 1.00 0.00 C ATOM 3 C ALA A 1 10.687 8.175 8.130 1.00 0.00 C ATOM 4 O ALA A 1 11.281 8.319 7.063 1.00 0.00 O ATOM 5 CB ALA A 1 12.804 8.851 9.366 1.00 0.00 C ATOM 0 H1 ALA A 1 11.536 8.032 11.344 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.928 8.019 10.800 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.025 6.853 10.235 1.00 0.00 H new ATOM 0 HA ALA A 1 10.875 9.720 9.584 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.078 9.508 8.541 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.173 9.271 10.302 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.248 7.868 9.210 1.00 0.00 H new ATOM 11 N LYS A 2 9.521 7.562 8.262 1.00 0.00 N ATOM 12 CA LYS A 2 8.840 6.994 7.111 1.00 0.00 C ATOM 13 C LYS A 2 8.562 8.100 6.092 1.00 0.00 C ATOM 14 O LYS A 2 9.391 8.987 5.892 1.00 0.00 O ATOM 15 CB LYS A 2 7.586 6.235 7.551 1.00 0.00 C ATOM 16 CG LYS A 2 6.486 7.203 7.994 1.00 0.00 C ATOM 17 CD LYS A 2 6.821 7.830 9.348 1.00 0.00 C ATOM 18 CE LYS A 2 7.519 9.180 9.171 1.00 0.00 C ATOM 19 NZ LYS A 2 6.544 10.287 9.283 1.00 0.00 N ATOM 0 H LYS A 2 9.030 7.446 9.148 1.00 0.00 H new ATOM 0 HA LYS A 2 9.475 6.257 6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.223 5.618 6.729 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.834 5.561 8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.364 7.987 7.246 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.535 6.674 8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.907 7.963 9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.463 7.156 9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.297 9.295 9.926 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.010 9.217 8.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.980 11.169 8.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.707 10.072 8.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.258 10.399 10.277 1.00 0.00 H new ATOM 33 N VAL A 3 7.394 8.013 5.473 1.00 0.00 N ATOM 34 CA VAL A 3 6.997 8.995 4.480 1.00 0.00 C ATOM 35 C VAL A 3 7.549 8.585 3.114 1.00 0.00 C ATOM 36 O VAL A 3 7.042 9.016 2.079 1.00 0.00 O ATOM 37 CB VAL A 3 7.452 10.391 4.912 1.00 0.00 C ATOM 38 CG1 VAL A 3 6.623 11.476 4.222 1.00 0.00 C ATOM 39 CG2 VAL A 3 7.392 10.539 6.434 1.00 0.00 C ATOM 0 H VAL A 3 6.709 7.276 5.641 1.00 0.00 H new ATOM 0 HA VAL A 3 5.911 9.033 4.395 1.00 0.00 H new ATOM 0 HB VAL A 3 8.490 10.516 4.603 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.967 12.458 4.547 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.738 11.390 3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.572 11.354 4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.720 11.540 6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.368 10.384 6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.045 9.799 6.898 1.00 0.00 H new ATOM 49 N ASN A 4 8.582 7.755 3.153 1.00 0.00 N ATOM 50 CA ASN A 4 9.208 7.280 1.931 1.00 0.00 C ATOM 51 C ASN A 4 8.407 6.098 1.379 1.00 0.00 C ATOM 52 O ASN A 4 8.188 6.004 0.171 1.00 0.00 O ATOM 53 CB ASN A 4 10.637 6.801 2.194 1.00 0.00 C ATOM 54 CG ASN A 4 11.618 7.976 2.191 1.00 0.00 C ATOM 55 OD1 ASN A 4 12.522 8.060 1.376 1.00 0.00 O ATOM 56 ND2 ASN A 4 11.388 8.874 3.146 1.00 0.00 N ATOM 0 H ASN A 4 9.001 7.400 4.012 1.00 0.00 H new ATOM 0 HA ASN A 4 9.230 8.106 1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 4 10.681 6.288 3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.928 6.078 1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.987 9.695 3.229 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.613 8.741 3.795 1.00 0.00 H new ATOM 63 N ILE A 5 7.994 5.228 2.287 1.00 0.00 N ATOM 64 CA ILE A 5 7.223 4.057 1.907 1.00 0.00 C ATOM 65 C ILE A 5 6.026 4.493 1.060 1.00 0.00 C ATOM 66 O ILE A 5 5.919 5.659 0.683 1.00 0.00 O ATOM 67 CB ILE A 5 6.838 3.243 3.143 1.00 0.00 C ATOM 68 CG1 ILE A 5 5.748 3.952 3.950 1.00 0.00 C ATOM 69 CG2 ILE A 5 8.068 2.927 3.997 1.00 0.00 C ATOM 70 CD1 ILE A 5 5.916 5.471 3.881 1.00 0.00 C ATOM 0 H ILE A 5 8.179 5.310 3.287 1.00 0.00 H new ATOM 0 HA ILE A 5 7.825 3.389 1.290 1.00 0.00 H new ATOM 0 HB ILE A 5 6.424 2.292 2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.767 3.673 3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.789 3.625 4.989 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.766 2.348 4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.782 2.351 3.408 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.534 3.857 4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.129 5.951 4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.888 5.748 4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.851 5.798 2.843 1.00 0.00 H new ATOM 82 N LYS A 6 5.154 3.533 0.786 1.00 0.00 N ATOM 83 CA LYS A 6 3.968 3.805 -0.009 1.00 0.00 C ATOM 84 C LYS A 6 4.031 2.992 -1.305 1.00 0.00 C ATOM 85 O LYS A 6 3.045 2.375 -1.704 1.00 0.00 O ATOM 86 CB LYS A 6 3.805 5.309 -0.234 1.00 0.00 C ATOM 87 CG LYS A 6 3.567 6.038 1.091 1.00 0.00 C ATOM 88 CD LYS A 6 2.136 6.576 1.169 1.00 0.00 C ATOM 89 CE LYS A 6 1.117 5.459 0.934 1.00 0.00 C ATOM 90 NZ LYS A 6 -0.110 6.001 0.311 1.00 0.00 N ATOM 0 H LYS A 6 5.245 2.567 1.100 1.00 0.00 H new ATOM 0 HA LYS A 6 3.072 3.488 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.697 5.707 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.969 5.491 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.750 5.358 1.923 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.275 6.861 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.966 7.028 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.998 7.361 0.426 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.550 4.693 0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.870 4.979 1.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.791 5.230 0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.531 6.716 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.128 6.438 -0.602 1.00 0.00 H new ATOM 104 N PRO A 7 5.232 3.020 -1.942 1.00 0.00 N ATOM 105 CA PRO A 7 5.438 2.295 -3.184 1.00 0.00 C ATOM 106 C PRO A 7 5.571 0.793 -2.926 1.00 0.00 C ATOM 107 O PRO A 7 5.247 -0.021 -3.789 1.00 0.00 O ATOM 108 CB PRO A 7 6.689 2.905 -3.794 1.00 0.00 C ATOM 109 CG PRO A 7 7.398 3.624 -2.659 1.00 0.00 C ATOM 110 CD PRO A 7 6.422 3.740 -1.498 1.00 0.00 C ATOM 0 HA PRO A 7 4.594 2.384 -3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.327 2.135 -4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.435 3.597 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.288 3.073 -2.356 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.728 4.612 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.834 3.302 -0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.194 4.782 -1.275 1.00 0.00 H new ATOM 118 N LEU A 8 6.046 0.469 -1.732 1.00 0.00 N ATOM 119 CA LEU A 8 6.226 -0.921 -1.349 1.00 0.00 C ATOM 120 C LEU A 8 5.157 -1.305 -0.322 1.00 0.00 C ATOM 121 O LEU A 8 4.787 -2.473 -0.214 1.00 0.00 O ATOM 122 CB LEU A 8 7.657 -1.164 -0.866 1.00 0.00 C ATOM 123 CG LEU A 8 8.668 -1.563 -1.944 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.003 -0.844 -1.736 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.840 -3.083 -1.998 1.00 0.00 C ATOM 0 H LEU A 8 6.312 1.146 -1.017 1.00 0.00 H new ATOM 0 HA LEU A 8 6.091 -1.574 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.014 -0.257 -0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.636 -1.947 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 8 8.278 -1.247 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.704 -1.145 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.847 0.234 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.410 -1.108 -0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.563 -3.340 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.197 -3.443 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.882 -3.550 -2.227 1.00 0.00 H new ATOM 137 N GLU A 9 4.693 -0.299 0.404 1.00 0.00 N ATOM 138 CA GLU A 9 3.675 -0.516 1.419 1.00 0.00 C ATOM 139 C GLU A 9 2.299 -0.659 0.766 1.00 0.00 C ATOM 140 O GLU A 9 1.335 -1.051 1.423 1.00 0.00 O ATOM 141 CB GLU A 9 3.678 0.614 2.451 1.00 0.00 C ATOM 142 CG GLU A 9 2.415 1.467 2.332 1.00 0.00 C ATOM 143 CD GLU A 9 2.454 2.644 3.311 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.446 2.367 4.529 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.491 3.792 2.817 1.00 0.00 O ATOM 0 H GLU A 9 5.003 0.668 0.310 1.00 0.00 H new ATOM 0 HA GLU A 9 3.905 -1.443 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.745 0.195 3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.559 1.240 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.319 1.840 1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.537 0.853 2.531 1.00 0.00 H new ATOM 153 N ASP A 10 2.250 -0.333 -0.517 1.00 0.00 N ATOM 154 CA ASP A 10 1.007 -0.420 -1.265 1.00 0.00 C ATOM 155 C ASP A 10 0.992 -1.720 -2.071 1.00 0.00 C ATOM 156 O ASP A 10 -0.039 -2.102 -2.621 1.00 0.00 O ATOM 157 CB ASP A 10 0.871 0.745 -2.246 1.00 0.00 C ATOM 158 CG ASP A 10 0.437 2.072 -1.619 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.584 3.102 -2.310 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.035 2.024 -0.461 1.00 0.00 O ATOM 0 H ASP A 10 3.051 -0.008 -1.058 1.00 0.00 H new ATOM 0 HA ASP A 10 0.183 -0.389 -0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.828 0.893 -2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.149 0.470 -3.015 1.00 0.00 H new ATOM 166 N LYS A 11 2.148 -2.366 -2.115 1.00 0.00 N ATOM 167 CA LYS A 11 2.281 -3.615 -2.845 1.00 0.00 C ATOM 168 C LYS A 11 2.233 -4.784 -1.859 1.00 0.00 C ATOM 169 O LYS A 11 1.860 -5.896 -2.226 1.00 0.00 O ATOM 170 CB LYS A 11 3.540 -3.595 -3.714 1.00 0.00 C ATOM 171 CG LYS A 11 3.926 -2.164 -4.090 1.00 0.00 C ATOM 172 CD LYS A 11 3.211 -1.720 -5.369 1.00 0.00 C ATOM 173 CE LYS A 11 3.355 -0.213 -5.582 1.00 0.00 C ATOM 174 NZ LYS A 11 4.662 0.100 -6.203 1.00 0.00 N ATOM 0 H LYS A 11 3.002 -2.047 -1.656 1.00 0.00 H new ATOM 0 HA LYS A 11 1.447 -3.745 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.363 -4.068 -3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.371 -4.179 -4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.671 -1.488 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.005 -2.100 -4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.625 -2.253 -6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.155 -1.983 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.547 0.149 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.266 0.305 -4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.625 1.047 -6.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.406 0.077 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.874 -0.604 -6.938 1.00 0.00 H new ATOM 188 N ILE A 12 2.615 -4.492 -0.625 1.00 0.00 N ATOM 189 CA ILE A 12 2.620 -5.504 0.417 1.00 0.00 C ATOM 190 C ILE A 12 1.288 -5.464 1.168 1.00 0.00 C ATOM 191 O ILE A 12 0.930 -6.417 1.858 1.00 0.00 O ATOM 192 CB ILE A 12 3.841 -5.337 1.323 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.840 -3.963 1.996 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.136 -5.597 0.551 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.860 -3.927 3.169 1.00 0.00 C ATOM 0 H ILE A 12 2.924 -3.568 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 12 2.711 -6.498 -0.020 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -6.083 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.844 -3.726 2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.570 -3.198 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.989 -5.472 1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.128 -6.614 0.159 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.215 -4.891 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.879 -2.939 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.853 -4.140 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.147 -4.676 3.906 1.00 0.00 H new ATOM 207 N LEU A 13 0.589 -4.349 1.009 1.00 0.00 N ATOM 208 CA LEU A 13 -0.697 -4.171 1.663 1.00 0.00 C ATOM 209 C LEU A 13 -1.808 -4.675 0.742 1.00 0.00 C ATOM 210 O LEU A 13 -2.584 -5.553 1.120 1.00 0.00 O ATOM 211 CB LEU A 13 -0.877 -2.717 2.104 1.00 0.00 C ATOM 212 CG LEU A 13 -0.054 -2.277 3.316 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.382 -0.836 3.708 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.239 -3.246 4.487 1.00 0.00 C ATOM 0 H LEU A 13 0.889 -3.560 0.437 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.745 -4.766 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.625 -2.070 1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.931 -2.554 2.327 1.00 0.00 H new ATOM 0 HG LEU A 13 1.000 -2.304 3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.217 -0.549 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.157 -0.172 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.440 -0.759 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.357 -2.910 5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.291 -3.276 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.085 -4.243 4.189 1.00 0.00 H new ATOM 226 N VAL A 14 -1.850 -4.101 -0.451 1.00 0.00 N ATOM 227 CA VAL A 14 -2.854 -4.481 -1.431 1.00 0.00 C ATOM 228 C VAL A 14 -3.067 -5.996 -1.375 1.00 0.00 C ATOM 229 O VAL A 14 -4.130 -6.490 -1.748 1.00 0.00 O ATOM 230 CB VAL A 14 -2.444 -3.986 -2.820 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.977 -4.916 -3.912 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.910 -2.547 -3.048 1.00 0.00 C ATOM 0 H VAL A 14 -1.205 -3.375 -0.762 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.809 -4.009 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.355 -3.997 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.672 -4.542 -4.889 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.574 -5.918 -3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.065 -4.951 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.606 -2.219 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.996 -2.499 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.461 -1.896 -2.298 1.00 0.00 H new ATOM 242 N GLN A 15 -2.039 -6.687 -0.906 1.00 0.00 N ATOM 243 CA GLN A 15 -2.102 -8.135 -0.796 1.00 0.00 C ATOM 244 C GLN A 15 -2.948 -8.541 0.411 1.00 0.00 C ATOM 245 O GLN A 15 -3.932 -9.265 0.270 1.00 0.00 O ATOM 246 CB GLN A 15 -0.697 -8.739 -0.708 1.00 0.00 C ATOM 247 CG GLN A 15 0.370 -7.688 -1.017 1.00 0.00 C ATOM 248 CD GLN A 15 1.695 -8.351 -1.406 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.105 -8.352 -2.554 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.338 -8.911 -0.385 1.00 0.00 N ATOM 0 H GLN A 15 -1.159 -6.273 -0.598 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.577 -8.527 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.534 -9.146 0.290 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.609 -9.569 -1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.029 -7.045 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.520 -7.050 -0.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.937 -8.874 0.552 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.232 -9.378 -0.539 1.00 0.00 H new ATOM 259 N ALA A 16 -2.535 -8.055 1.575 1.00 0.00 N ATOM 260 CA ALA A 16 -3.244 -8.358 2.806 1.00 0.00 C ATOM 261 C ALA A 16 -4.501 -7.493 2.891 1.00 0.00 C ATOM 262 O ALA A 16 -5.340 -7.693 3.769 1.00 0.00 O ATOM 263 CB ALA A 16 -2.308 -8.145 3.998 1.00 0.00 C ATOM 0 H ALA A 16 -1.719 -7.454 1.690 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.560 -9.401 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.839 -8.372 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.444 -8.803 3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.973 -7.108 4.017 1.00 0.00 H new ATOM 269 N ASN A 17 -4.596 -6.548 1.966 1.00 0.00 N ATOM 270 CA ASN A 17 -5.739 -5.652 1.925 1.00 0.00 C ATOM 271 C ASN A 17 -6.787 -6.213 0.961 1.00 0.00 C ATOM 272 O ASN A 17 -7.985 -6.014 1.157 1.00 0.00 O ATOM 273 CB ASN A 17 -5.333 -4.265 1.427 1.00 0.00 C ATOM 274 CG ASN A 17 -4.434 -3.559 2.445 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.695 -2.448 2.876 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.364 -4.263 2.802 1.00 0.00 N ATOM 0 H ASN A 17 -3.899 -6.384 1.239 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.139 -5.569 2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.810 -4.355 0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.224 -3.664 1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.702 -3.878 3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.205 -5.188 2.402 1.00 0.00 H new ATOM 283 N GLU A 18 -6.298 -6.901 -0.060 1.00 0.00 N ATOM 284 CA GLU A 18 -7.176 -7.491 -1.055 1.00 0.00 C ATOM 285 C GLU A 18 -7.352 -6.538 -2.240 1.00 0.00 C ATOM 286 O GLU A 18 -7.961 -6.899 -3.245 1.00 0.00 O ATOM 287 CB GLU A 18 -8.530 -7.859 -0.442 1.00 0.00 C ATOM 288 CG GLU A 18 -9.604 -6.843 -0.834 1.00 0.00 C ATOM 289 CD GLU A 18 -10.958 -7.214 -0.226 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.777 -6.287 -0.056 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.142 -8.419 0.055 1.00 0.00 O ATOM 0 H GLU A 18 -5.304 -7.063 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.716 -8.410 -1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.826 -8.853 -0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.442 -7.900 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.310 -5.849 -0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.689 -6.799 -1.920 1.00 0.00 H new ATOM 299 N ALA A 19 -6.808 -5.340 -2.080 1.00 0.00 N ATOM 300 CA ALA A 19 -6.897 -4.334 -3.125 1.00 0.00 C ATOM 301 C ALA A 19 -7.607 -3.097 -2.573 1.00 0.00 C ATOM 302 O ALA A 19 -7.872 -2.148 -3.311 1.00 0.00 O ATOM 303 CB ALA A 19 -7.612 -4.923 -4.341 1.00 0.00 C ATOM 0 H ALA A 19 -6.305 -5.044 -1.244 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.903 -4.027 -3.450 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.679 -4.168 -5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.053 -5.782 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.615 -5.239 -4.055 1.00 0.00 H new ATOM 309 N GLU A 20 -7.896 -3.145 -1.281 1.00 0.00 N ATOM 310 CA GLU A 20 -8.571 -2.039 -0.623 1.00 0.00 C ATOM 311 C GLU A 20 -7.559 -0.966 -0.217 1.00 0.00 C ATOM 312 O GLU A 20 -7.316 -0.022 -0.966 1.00 0.00 O ATOM 313 CB GLU A 20 -9.368 -2.527 0.589 1.00 0.00 C ATOM 314 CG GLU A 20 -10.535 -3.417 0.155 1.00 0.00 C ATOM 315 CD GLU A 20 -11.843 -2.964 0.806 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.762 -2.445 1.940 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.894 -3.148 0.155 1.00 0.00 O ATOM 0 H GLU A 20 -7.675 -3.933 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.276 -1.598 -1.327 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.713 -3.082 1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.747 -1.672 1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.635 -3.387 -0.930 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.328 -4.452 0.428 1.00 0.00 H new ATOM 325 N THR A 21 -6.996 -1.147 0.969 1.00 0.00 N ATOM 326 CA THR A 21 -6.015 -0.207 1.484 1.00 0.00 C ATOM 327 C THR A 21 -6.655 1.166 1.699 1.00 0.00 C ATOM 328 O THR A 21 -7.874 1.276 1.818 1.00 0.00 O ATOM 329 CB THR A 21 -4.830 -0.180 0.515 1.00 0.00 C ATOM 330 OG1 THR A 21 -5.127 0.900 -0.366 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.795 -1.407 -0.399 1.00 0.00 C ATOM 0 H THR A 21 -7.201 -1.931 1.588 1.00 0.00 H new ATOM 0 HA THR A 21 -5.646 -0.517 2.462 1.00 0.00 H new ATOM 0 HB THR A 21 -3.900 -0.120 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.862 0.644 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.936 -1.339 -1.067 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.713 -2.310 0.207 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.711 -1.447 -0.989 1.00 0.00 H new ATOM 339 N THR A 22 -5.804 2.181 1.739 1.00 0.00 N ATOM 340 CA THR A 22 -6.271 3.543 1.937 1.00 0.00 C ATOM 341 C THR A 22 -6.655 4.174 0.597 1.00 0.00 C ATOM 342 O THR A 22 -6.975 3.469 -0.357 1.00 0.00 O ATOM 343 CB THR A 22 -5.180 4.313 2.681 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.073 4.305 1.782 1.00 0.00 O ATOM 345 CG2 THR A 22 -4.666 3.561 3.911 1.00 0.00 C ATOM 0 H THR A 22 -4.793 2.087 1.638 1.00 0.00 H new ATOM 0 HA THR A 22 -7.176 3.567 2.544 1.00 0.00 H new ATOM 0 HB THR A 22 -5.567 5.285 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.320 4.786 2.186 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.893 4.152 4.402 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.490 3.392 4.605 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.249 2.602 3.603 1.00 0.00 H new ATOM 353 N THR A 23 -6.609 5.498 0.569 1.00 0.00 N ATOM 354 CA THR A 23 -6.947 6.233 -0.638 1.00 0.00 C ATOM 355 C THR A 23 -6.190 5.665 -1.840 1.00 0.00 C ATOM 356 O THR A 23 -5.256 4.881 -1.675 1.00 0.00 O ATOM 357 CB THR A 23 -6.661 7.715 -0.385 1.00 0.00 C ATOM 358 OG1 THR A 23 -5.251 7.766 -0.181 1.00 0.00 O ATOM 359 CG2 THR A 23 -7.247 8.206 0.940 1.00 0.00 C ATOM 0 H THR A 23 -6.343 6.081 1.363 1.00 0.00 H new ATOM 0 HA THR A 23 -8.004 6.127 -0.881 1.00 0.00 H new ATOM 0 HB THR A 23 -7.068 8.308 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.978 8.692 -0.012 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.016 9.263 1.071 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.328 8.069 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.815 7.636 1.762 1.00 0.00 H new ATOM 367 N ALA A 24 -6.621 6.082 -3.021 1.00 0.00 N ATOM 368 CA ALA A 24 -5.994 5.623 -4.249 1.00 0.00 C ATOM 369 C ALA A 24 -6.325 6.600 -5.380 1.00 0.00 C ATOM 370 O ALA A 24 -7.146 7.499 -5.208 1.00 0.00 O ATOM 371 CB ALA A 24 -6.457 4.197 -4.557 1.00 0.00 C ATOM 0 H ALA A 24 -7.396 6.732 -3.154 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.910 5.597 -4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.987 3.853 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.174 3.537 -3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.540 4.184 -4.676 1.00 0.00 H new ATOM 377 N SER A 25 -5.669 6.389 -6.512 1.00 0.00 N ATOM 378 CA SER A 25 -5.883 7.240 -7.671 1.00 0.00 C ATOM 379 C SER A 25 -7.090 6.743 -8.469 1.00 0.00 C ATOM 380 O SER A 25 -6.952 5.890 -9.344 1.00 0.00 O ATOM 381 CB SER A 25 -4.639 7.282 -8.561 1.00 0.00 C ATOM 382 OG SER A 25 -4.948 7.690 -9.890 1.00 0.00 O ATOM 0 H SER A 25 -4.989 5.641 -6.651 1.00 0.00 H new ATOM 0 HA SER A 25 -6.080 8.253 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.909 7.968 -8.132 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.175 6.296 -8.583 1.00 0.00 H new ATOM 0 HG SER A 25 -4.128 7.706 -10.426 1.00 0.00 H new TER 388 SER A 25