USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 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+ -153:sc= -1.3 (180deg=-2.85!) USER MOD Single : A 2 LYS NZ :NH3+ -163:sc= -2.73! (180deg=-3.36!) USER MOD Single : A 4 ASN : amide:sc= -1.65! C(o=-1.7!,f=-5.9!) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0.312 (180deg=-0.367!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 0.0081 (180deg=-0.809!) USER MOD Single : A 15 GLN : amide:sc= -5.92! C(o=-5.9!,f=-6.2!) USER MOD Single : A 17 ASN : amide:sc= -9.99! C(o=-10!,f=-11!) USER MOD Single : A 21 THR OG1 : rot -75:sc= 0.715 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00914 USER MOD Single : A 23 THR OG1 : rot 15:sc= -0.333! USER MOD Single : A 25 SER OG : rot -16:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.932 7.921 2.366 1.00 0.00 N ATOM 2 CA ALA A 1 3.748 9.077 2.700 1.00 0.00 C ATOM 3 C ALA A 1 4.333 9.671 1.417 1.00 0.00 C ATOM 4 O ALA A 1 5.086 9.005 0.709 1.00 0.00 O ATOM 5 CB ALA A 1 4.830 8.667 3.699 1.00 0.00 C ATOM 0 H1 ALA A 1 2.199 7.792 3.092 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.481 8.070 1.441 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.532 7.072 2.326 1.00 0.00 H new ATOM 0 HA ALA A 1 3.143 9.849 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.442 9.534 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.362 8.280 4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.459 7.894 3.257 1.00 0.00 H new ATOM 11 N LYS A 2 3.964 10.916 1.157 1.00 0.00 N ATOM 12 CA LYS A 2 4.442 11.606 -0.028 1.00 0.00 C ATOM 13 C LYS A 2 5.872 11.156 -0.332 1.00 0.00 C ATOM 14 O LYS A 2 6.251 11.022 -1.495 1.00 0.00 O ATOM 15 CB LYS A 2 4.296 13.120 0.138 1.00 0.00 C ATOM 16 CG LYS A 2 4.975 13.599 1.423 1.00 0.00 C ATOM 17 CD LYS A 2 6.478 13.796 1.208 1.00 0.00 C ATOM 18 CE LYS A 2 7.268 13.403 2.459 1.00 0.00 C ATOM 19 NZ LYS A 2 8.711 13.297 2.148 1.00 0.00 N ATOM 0 H LYS A 2 3.339 11.465 1.747 1.00 0.00 H new ATOM 0 HA LYS A 2 3.834 11.343 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.735 13.628 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.239 13.387 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.525 14.537 1.749 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.810 12.872 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.809 13.196 0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.680 14.838 0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.112 14.144 3.243 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.902 12.451 2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.190 12.763 2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.835 12.804 1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.123 14.250 2.083 1.00 0.00 H new ATOM 33 N VAL A 3 6.628 10.934 0.733 1.00 0.00 N ATOM 34 CA VAL A 3 8.008 10.502 0.594 1.00 0.00 C ATOM 35 C VAL A 3 8.083 9.369 -0.432 1.00 0.00 C ATOM 36 O VAL A 3 8.137 9.619 -1.635 1.00 0.00 O ATOM 37 CB VAL A 3 8.574 10.108 1.961 1.00 0.00 C ATOM 38 CG1 VAL A 3 7.553 9.300 2.764 1.00 0.00 C ATOM 39 CG2 VAL A 3 9.886 9.338 1.811 1.00 0.00 C ATOM 0 H VAL A 3 6.311 11.045 1.696 1.00 0.00 H new ATOM 0 HA VAL A 3 8.627 11.319 0.223 1.00 0.00 H new ATOM 0 HB VAL A 3 8.786 11.024 2.512 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.980 9.033 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.655 9.898 2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.296 8.393 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 3 10.266 9.071 2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 3 9.712 8.432 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.617 9.962 1.297 1.00 0.00 H new ATOM 49 N ASN A 4 8.082 8.147 0.082 1.00 0.00 N ATOM 50 CA ASN A 4 8.151 6.977 -0.775 1.00 0.00 C ATOM 51 C ASN A 4 6.733 6.462 -1.041 1.00 0.00 C ATOM 52 O ASN A 4 6.537 5.573 -1.869 1.00 0.00 O ATOM 53 CB ASN A 4 8.944 5.850 -0.108 1.00 0.00 C ATOM 54 CG ASN A 4 10.238 5.566 -0.871 1.00 0.00 C ATOM 55 OD1 ASN A 4 10.249 4.929 -1.911 1.00 0.00 O ATOM 56 ND2 ASN A 4 11.326 6.072 -0.298 1.00 0.00 N ATOM 0 H ASN A 4 8.035 7.943 1.080 1.00 0.00 H new ATOM 0 HA ASN A 4 8.646 7.267 -1.702 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.177 6.124 0.921 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.335 4.947 -0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.240 5.936 -0.730 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.247 6.596 0.574 1.00 0.00 H new ATOM 63 N ILE A 5 5.782 7.044 -0.325 1.00 0.00 N ATOM 64 CA ILE A 5 4.390 6.657 -0.472 1.00 0.00 C ATOM 65 C ILE A 5 4.287 5.130 -0.473 1.00 0.00 C ATOM 66 O ILE A 5 4.062 4.520 -1.518 1.00 0.00 O ATOM 67 CB ILE A 5 3.780 7.314 -1.713 1.00 0.00 C ATOM 68 CG1 ILE A 5 4.840 7.532 -2.795 1.00 0.00 C ATOM 69 CG2 ILE A 5 3.061 8.614 -1.345 1.00 0.00 C ATOM 70 CD1 ILE A 5 5.802 8.653 -2.402 1.00 0.00 C ATOM 0 H ILE A 5 5.949 7.782 0.359 1.00 0.00 H new ATOM 0 HA ILE A 5 3.803 7.017 0.373 1.00 0.00 H new ATOM 0 HB ILE A 5 3.033 6.637 -2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.397 6.609 -2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.355 7.779 -3.740 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.636 9.062 -2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.263 8.400 -0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.771 9.308 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.545 8.787 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.245 9.580 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.303 8.392 -1.470 1.00 0.00 H new ATOM 82 N LYS A 6 4.457 4.557 0.709 1.00 0.00 N ATOM 83 CA LYS A 6 4.386 3.113 0.858 1.00 0.00 C ATOM 84 C LYS A 6 4.476 2.458 -0.521 1.00 0.00 C ATOM 85 O LYS A 6 3.497 1.900 -1.013 1.00 0.00 O ATOM 86 CB LYS A 6 3.138 2.718 1.647 1.00 0.00 C ATOM 87 CG LYS A 6 2.324 3.951 2.045 1.00 0.00 C ATOM 88 CD LYS A 6 1.654 3.752 3.405 1.00 0.00 C ATOM 89 CE LYS A 6 2.690 3.752 4.531 1.00 0.00 C ATOM 90 NZ LYS A 6 2.038 3.498 5.836 1.00 0.00 N ATOM 0 H LYS A 6 4.644 5.066 1.573 1.00 0.00 H new ATOM 0 HA LYS A 6 5.232 2.747 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.521 2.050 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.429 2.166 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.975 4.824 2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.565 4.150 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.926 4.545 3.576 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.106 2.810 3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.444 2.988 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.208 4.711 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.764 3.300 6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.491 4.336 6.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.401 2.680 5.752 1.00 0.00 H new ATOM 104 N PRO A 7 5.693 2.550 -1.123 1.00 0.00 N ATOM 105 CA PRO A 7 5.924 1.972 -2.437 1.00 0.00 C ATOM 106 C PRO A 7 6.041 0.449 -2.351 1.00 0.00 C ATOM 107 O PRO A 7 5.884 -0.246 -3.354 1.00 0.00 O ATOM 108 CB PRO A 7 7.192 2.639 -2.942 1.00 0.00 C ATOM 109 CG PRO A 7 7.878 3.215 -1.714 1.00 0.00 C ATOM 110 CD PRO A 7 6.876 3.203 -0.572 1.00 0.00 C ATOM 0 HA PRO A 7 5.098 2.147 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.836 1.920 -3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.960 3.423 -3.663 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.758 2.625 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.221 4.231 -1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.264 2.659 0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.649 4.214 -0.234 1.00 0.00 H new ATOM 118 N LEU A 8 6.319 -0.025 -1.147 1.00 0.00 N ATOM 119 CA LEU A 8 6.460 -1.453 -0.918 1.00 0.00 C ATOM 120 C LEU A 8 5.345 -1.929 0.014 1.00 0.00 C ATOM 121 O LEU A 8 4.893 -3.069 -0.085 1.00 0.00 O ATOM 122 CB LEU A 8 7.866 -1.778 -0.410 1.00 0.00 C ATOM 123 CG LEU A 8 8.902 -2.131 -1.479 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.264 -1.519 -1.147 1.00 0.00 C ATOM 125 CD2 LEU A 8 8.987 -3.645 -1.683 1.00 0.00 C ATOM 0 H LEU A 8 6.451 0.555 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 8 6.349 -2.001 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.234 -0.921 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.795 -2.612 0.288 1.00 0.00 H new ATOM 0 HG LEU A 8 8.577 -1.697 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.982 -1.786 -1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.172 -0.434 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.610 -1.901 -0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.731 -3.868 -2.448 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.275 -4.123 -0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.016 -4.025 -2.000 1.00 0.00 H new ATOM 137 N GLU A 9 4.932 -1.033 0.898 1.00 0.00 N ATOM 138 CA GLU A 9 3.878 -1.348 1.847 1.00 0.00 C ATOM 139 C GLU A 9 2.524 -1.403 1.136 1.00 0.00 C ATOM 140 O GLU A 9 1.567 -1.970 1.660 1.00 0.00 O ATOM 141 CB GLU A 9 3.854 -0.336 2.995 1.00 0.00 C ATOM 142 CG GLU A 9 2.427 0.136 3.279 1.00 0.00 C ATOM 143 CD GLU A 9 2.353 0.885 4.612 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.230 1.302 4.966 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.420 1.023 5.245 1.00 0.00 O ATOM 0 H GLU A 9 5.308 -0.088 0.977 1.00 0.00 H new ATOM 0 HA GLU A 9 4.082 -2.329 2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.277 -0.788 3.892 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.481 0.520 2.744 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.088 0.786 2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.754 -0.721 3.301 1.00 0.00 H new ATOM 153 N ASP A 10 2.487 -0.805 -0.046 1.00 0.00 N ATOM 154 CA ASP A 10 1.266 -0.779 -0.834 1.00 0.00 C ATOM 155 C ASP A 10 1.293 -1.926 -1.847 1.00 0.00 C ATOM 156 O ASP A 10 0.360 -2.086 -2.633 1.00 0.00 O ATOM 157 CB ASP A 10 1.138 0.534 -1.609 1.00 0.00 C ATOM 158 CG ASP A 10 -0.253 0.815 -2.180 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.227 0.624 -1.420 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.312 1.217 -3.360 1.00 0.00 O ATOM 0 H ASP A 10 3.283 -0.335 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 10 0.422 -0.878 -0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.416 1.356 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.856 0.526 -2.429 1.00 0.00 H new ATOM 166 N LYS A 11 2.372 -2.693 -1.795 1.00 0.00 N ATOM 167 CA LYS A 11 2.533 -3.820 -2.699 1.00 0.00 C ATOM 168 C LYS A 11 2.424 -5.123 -1.906 1.00 0.00 C ATOM 169 O LYS A 11 2.076 -6.165 -2.462 1.00 0.00 O ATOM 170 CB LYS A 11 3.836 -3.690 -3.490 1.00 0.00 C ATOM 171 CG LYS A 11 4.314 -2.235 -3.524 1.00 0.00 C ATOM 172 CD LYS A 11 3.555 -1.434 -4.584 1.00 0.00 C ATOM 173 CE LYS A 11 3.482 0.046 -4.202 1.00 0.00 C ATOM 174 NZ LYS A 11 4.406 0.844 -5.041 1.00 0.00 N ATOM 0 H LYS A 11 3.143 -2.557 -1.141 1.00 0.00 H new ATOM 0 HA LYS A 11 1.735 -3.830 -3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.604 -4.318 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.686 -4.051 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.170 -1.778 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.383 -2.204 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.050 -1.540 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.548 -1.835 -4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.462 0.410 -4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.738 0.169 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.169 1.853 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.384 0.690 -4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.314 0.550 -6.034 1.00 0.00 H new ATOM 188 N ILE A 12 2.726 -5.024 -0.620 1.00 0.00 N ATOM 189 CA ILE A 12 2.667 -6.182 0.255 1.00 0.00 C ATOM 190 C ILE A 12 1.359 -6.149 1.049 1.00 0.00 C ATOM 191 O ILE A 12 0.958 -7.154 1.634 1.00 0.00 O ATOM 192 CB ILE A 12 3.917 -6.257 1.133 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.049 -5.006 2.006 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.168 -6.499 0.286 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.082 -5.061 3.190 1.00 0.00 C ATOM 0 H ILE A 12 3.013 -4.159 -0.163 1.00 0.00 H new ATOM 0 HA ILE A 12 2.663 -7.101 -0.331 1.00 0.00 H new ATOM 0 HB ILE A 12 3.813 -7.109 1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.072 -4.919 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.847 -4.117 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.043 -6.548 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.064 -7.439 -0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.289 -5.682 -0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.195 -4.161 3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.058 -5.124 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.302 -5.938 3.799 1.00 0.00 H new ATOM 207 N LEU A 13 0.731 -4.984 1.045 1.00 0.00 N ATOM 208 CA LEU A 13 -0.523 -4.806 1.757 1.00 0.00 C ATOM 209 C LEU A 13 -1.690 -5.004 0.787 1.00 0.00 C ATOM 210 O LEU A 13 -2.560 -5.840 1.020 1.00 0.00 O ATOM 211 CB LEU A 13 -0.545 -3.454 2.476 1.00 0.00 C ATOM 212 CG LEU A 13 0.397 -3.317 3.674 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.153 -2.002 4.416 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.282 -4.529 4.603 1.00 0.00 C ATOM 0 H LEU A 13 1.067 -4.152 0.559 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.626 -5.559 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.297 -2.676 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.563 -3.262 2.815 1.00 0.00 H new ATOM 0 HG LEU A 13 1.421 -3.291 3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.836 -1.930 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.325 -1.165 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.876 -1.973 4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.962 -4.407 5.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.741 -4.610 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.543 -5.434 4.055 1.00 0.00 H new ATOM 226 N VAL A 14 -1.668 -4.221 -0.282 1.00 0.00 N ATOM 227 CA VAL A 14 -2.712 -4.299 -1.289 1.00 0.00 C ATOM 228 C VAL A 14 -3.090 -5.766 -1.512 1.00 0.00 C ATOM 229 O VAL A 14 -4.197 -6.065 -1.957 1.00 0.00 O ATOM 230 CB VAL A 14 -2.258 -3.599 -2.570 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.107 -2.092 -2.346 1.00 0.00 C ATOM 232 CG2 VAL A 14 -0.958 -4.207 -3.098 1.00 0.00 C ATOM 0 H VAL A 14 -0.943 -3.529 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.608 -3.779 -0.951 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.029 -3.751 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.783 -1.617 -3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.065 -1.672 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.365 -1.912 -1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.658 -3.690 -4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.175 -4.101 -2.347 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.112 -5.264 -3.314 1.00 0.00 H new ATOM 242 N GLN A 15 -2.148 -6.641 -1.193 1.00 0.00 N ATOM 243 CA GLN A 15 -2.367 -8.068 -1.351 1.00 0.00 C ATOM 244 C GLN A 15 -3.264 -8.596 -0.229 1.00 0.00 C ATOM 245 O GLN A 15 -4.325 -9.160 -0.491 1.00 0.00 O ATOM 246 CB GLN A 15 -1.039 -8.826 -1.396 1.00 0.00 C ATOM 247 CG GLN A 15 0.144 -7.858 -1.393 1.00 0.00 C ATOM 248 CD GLN A 15 1.440 -8.575 -1.777 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.149 -9.119 -0.946 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.708 -8.546 -3.080 1.00 0.00 N ATOM 0 H GLN A 15 -1.231 -6.389 -0.826 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.873 -8.234 -2.302 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.969 -9.495 -0.538 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.002 -9.449 -2.290 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.046 -7.044 -2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.250 -7.411 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.071 -8.073 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.550 -8.997 -3.438 1.00 0.00 H new ATOM 259 N ALA A 16 -2.804 -8.394 0.997 1.00 0.00 N ATOM 260 CA ALA A 16 -3.550 -8.842 2.160 1.00 0.00 C ATOM 261 C ALA A 16 -4.701 -7.870 2.428 1.00 0.00 C ATOM 262 O ALA A 16 -5.565 -8.141 3.260 1.00 0.00 O ATOM 263 CB ALA A 16 -2.603 -8.970 3.356 1.00 0.00 C ATOM 0 H ALA A 16 -1.923 -7.926 1.210 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.985 -9.826 1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.163 -9.306 4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.821 -9.694 3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.150 -8.001 3.567 1.00 0.00 H new ATOM 269 N ASN A 17 -4.675 -6.760 1.706 1.00 0.00 N ATOM 270 CA ASN A 17 -5.706 -5.747 1.855 1.00 0.00 C ATOM 271 C ASN A 17 -6.800 -5.983 0.813 1.00 0.00 C ATOM 272 O ASN A 17 -7.969 -5.680 1.054 1.00 0.00 O ATOM 273 CB ASN A 17 -5.136 -4.344 1.634 1.00 0.00 C ATOM 274 CG ASN A 17 -4.186 -3.954 2.767 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.338 -2.932 3.415 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.198 -4.823 2.968 1.00 0.00 N ATOM 0 H ASN A 17 -3.957 -6.540 1.016 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.105 -5.818 2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.606 -4.309 0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.950 -3.622 1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.510 -4.652 3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.129 -5.660 2.389 1.00 0.00 H new ATOM 283 N GLU A 18 -6.385 -6.519 -0.325 1.00 0.00 N ATOM 284 CA GLU A 18 -7.316 -6.798 -1.406 1.00 0.00 C ATOM 285 C GLU A 18 -7.352 -5.628 -2.391 1.00 0.00 C ATOM 286 O GLU A 18 -7.973 -5.722 -3.448 1.00 0.00 O ATOM 287 CB GLU A 18 -8.714 -7.099 -0.861 1.00 0.00 C ATOM 288 CG GLU A 18 -9.645 -5.898 -1.046 1.00 0.00 C ATOM 289 CD GLU A 18 -11.046 -6.204 -0.515 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.705 -5.243 -0.062 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.429 -7.393 -0.575 1.00 0.00 O ATOM 0 H GLU A 18 -5.416 -6.768 -0.523 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.970 -7.684 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.129 -7.967 -1.373 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.649 -7.354 0.197 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.236 -5.032 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.702 -5.637 -2.103 1.00 0.00 H new ATOM 299 N ALA A 19 -6.677 -4.554 -2.010 1.00 0.00 N ATOM 300 CA ALA A 19 -6.624 -3.367 -2.846 1.00 0.00 C ATOM 301 C ALA A 19 -7.082 -2.154 -2.034 1.00 0.00 C ATOM 302 O ALA A 19 -7.166 -1.046 -2.560 1.00 0.00 O ATOM 303 CB ALA A 19 -7.477 -3.586 -4.097 1.00 0.00 C ATOM 0 H ALA A 19 -6.162 -4.481 -1.133 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.603 -3.176 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.438 -2.696 -4.725 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.093 -4.440 -4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.509 -3.778 -3.804 1.00 0.00 H new ATOM 309 N GLU A 20 -7.365 -2.405 -0.764 1.00 0.00 N ATOM 310 CA GLU A 20 -7.811 -1.347 0.127 1.00 0.00 C ATOM 311 C GLU A 20 -6.621 -0.504 0.587 1.00 0.00 C ATOM 312 O GLU A 20 -6.306 0.517 -0.020 1.00 0.00 O ATOM 313 CB GLU A 20 -8.573 -1.922 1.323 1.00 0.00 C ATOM 314 CG GLU A 20 -9.877 -2.584 0.875 1.00 0.00 C ATOM 315 CD GLU A 20 -11.022 -2.244 1.832 1.00 0.00 C ATOM 316 OE1 GLU A 20 -10.730 -2.109 3.039 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.162 -2.126 1.334 1.00 0.00 O ATOM 0 H GLU A 20 -7.294 -3.326 -0.331 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.497 -0.701 -0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.949 -2.652 1.839 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.791 -1.127 2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.130 -2.253 -0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.744 -3.665 0.831 1.00 0.00 H new ATOM 325 N THR A 21 -5.992 -0.963 1.660 1.00 0.00 N ATOM 326 CA THR A 21 -4.843 -0.264 2.210 1.00 0.00 C ATOM 327 C THR A 21 -5.233 1.153 2.634 1.00 0.00 C ATOM 328 O THR A 21 -4.403 2.060 2.625 1.00 0.00 O ATOM 329 CB THR A 21 -3.724 -0.298 1.167 1.00 0.00 C ATOM 330 OG1 THR A 21 -3.973 0.844 0.353 1.00 0.00 O ATOM 331 CG2 THR A 21 -3.858 -1.478 0.204 1.00 0.00 C ATOM 0 H THR A 21 -6.257 -1.810 2.163 1.00 0.00 H new ATOM 0 HA THR A 21 -4.480 -0.753 3.114 1.00 0.00 H new ATOM 0 HB THR A 21 -2.759 -0.349 1.672 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.736 0.666 -0.236 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.039 -1.455 -0.515 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.822 -2.412 0.765 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.808 -1.409 -0.325 1.00 0.00 H new ATOM 339 N THR A 22 -6.501 1.299 2.998 1.00 0.00 N ATOM 340 CA THR A 22 -7.012 2.590 3.425 1.00 0.00 C ATOM 341 C THR A 22 -6.242 3.090 4.650 1.00 0.00 C ATOM 342 O THR A 22 -5.912 2.310 5.541 1.00 0.00 O ATOM 343 CB THR A 22 -8.515 2.446 3.670 1.00 0.00 C ATOM 344 OG1 THR A 22 -8.611 1.390 4.624 1.00 0.00 O ATOM 345 CG2 THR A 22 -9.259 1.909 2.445 1.00 0.00 C ATOM 0 H THR A 22 -7.187 0.545 3.005 1.00 0.00 H new ATOM 0 HA THR A 22 -6.864 3.348 2.656 1.00 0.00 H new ATOM 0 HB THR A 22 -8.931 3.413 3.953 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.553 1.231 4.842 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.322 1.826 2.672 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.120 2.591 1.607 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.866 0.927 2.182 1.00 0.00 H new ATOM 353 N THR A 23 -5.979 4.389 4.653 1.00 0.00 N ATOM 354 CA THR A 23 -5.254 5.002 5.753 1.00 0.00 C ATOM 355 C THR A 23 -4.025 4.167 6.113 1.00 0.00 C ATOM 356 O THR A 23 -3.484 3.454 5.268 1.00 0.00 O ATOM 357 CB THR A 23 -6.230 5.182 6.919 1.00 0.00 C ATOM 358 OG1 THR A 23 -6.527 3.851 7.332 1.00 0.00 O ATOM 359 CG2 THR A 23 -7.580 5.744 6.471 1.00 0.00 C ATOM 0 H THR A 23 -6.255 5.033 3.912 1.00 0.00 H new ATOM 0 HA THR A 23 -4.870 5.984 5.476 1.00 0.00 H new ATOM 0 HB THR A 23 -5.789 5.847 7.662 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.872 3.234 6.943 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.234 5.852 7.336 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.432 6.718 6.004 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.037 5.063 5.753 1.00 0.00 H new ATOM 367 N ALA A 24 -3.616 4.282 7.368 1.00 0.00 N ATOM 368 CA ALA A 24 -2.459 3.548 7.851 1.00 0.00 C ATOM 369 C ALA A 24 -2.560 3.385 9.368 1.00 0.00 C ATOM 370 O ALA A 24 -3.499 3.882 9.988 1.00 0.00 O ATOM 371 CB ALA A 24 -1.181 4.271 7.425 1.00 0.00 C ATOM 0 H ALA A 24 -4.066 4.874 8.066 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.429 2.550 7.415 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.313 3.720 7.788 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.143 4.333 6.337 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.174 5.276 7.846 1.00 0.00 H new ATOM 377 N SER A 25 -1.580 2.688 9.922 1.00 0.00 N ATOM 378 CA SER A 25 -1.546 2.453 11.357 1.00 0.00 C ATOM 379 C SER A 25 -2.891 1.897 11.827 1.00 0.00 C ATOM 380 O SER A 25 -3.153 1.830 13.028 1.00 0.00 O ATOM 381 CB SER A 25 -1.207 3.739 12.117 1.00 0.00 C ATOM 382 OG SER A 25 -1.401 3.593 13.521 1.00 0.00 O ATOM 0 H SER A 25 -0.803 2.278 9.404 1.00 0.00 H new ATOM 0 HA SER A 25 -0.765 1.722 11.567 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.171 4.015 11.920 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.829 4.554 11.747 1.00 0.00 H new ATOM 0 HG SER A 25 -1.953 2.802 13.694 1.00 0.00 H new TER 388 SER A 25