USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0231 X(o=-0.023,f=-0.39) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.416 1.476 -2.038 1.00 0.00 N ATOM 2 CA PRO A 1 10.602 2.689 -1.787 1.00 0.00 C ATOM 3 C PRO A 1 10.399 2.898 -0.243 1.00 0.00 C ATOM 4 O PRO A 1 11.408 2.820 0.471 1.00 0.00 O ATOM 5 CB PRO A 1 9.413 2.361 -2.730 1.00 0.00 C ATOM 6 CG PRO A 1 10.050 1.779 -3.986 1.00 0.00 C ATOM 7 CD PRO A 1 11.295 1.076 -3.455 1.00 0.00 C ATOM 0 H2 PRO A 1 11.105 0.716 -1.433 1.00 0.00 H new ATOM 0 H3 PRO A 1 12.393 1.658 -1.809 1.00 0.00 H new ATOM 0 HA PRO A 1 10.986 3.683 -2.015 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.729 1.649 -2.269 1.00 0.00 H new ATOM 0 HB3 PRO A 1 8.834 3.255 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.380 1.083 -4.491 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.304 2.557 -4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.202 -0.006 -3.548 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.180 1.370 -4.020 1.00 0.00 H new ATOM 16 N GLN A 2 9.201 3.304 0.259 1.00 0.00 N ATOM 17 CA GLN A 2 8.932 3.540 1.705 1.00 0.00 C ATOM 18 C GLN A 2 8.320 2.239 2.323 1.00 0.00 C ATOM 19 O GLN A 2 7.104 2.156 2.538 1.00 0.00 O ATOM 20 CB GLN A 2 8.084 4.847 1.809 1.00 0.00 C ATOM 21 CG GLN A 2 7.909 5.443 3.223 1.00 0.00 C ATOM 22 CD GLN A 2 7.035 6.703 3.210 1.00 0.00 C ATOM 23 OE1 GLN A 2 7.508 7.792 2.887 1.00 0.00 O ATOM 24 NE2 GLN A 2 5.760 6.594 3.553 1.00 0.00 N ATOM 0 H GLN A 2 8.389 3.478 -0.333 1.00 0.00 H new ATOM 0 HA GLN A 2 9.823 3.721 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.544 5.604 1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.095 4.646 1.399 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.460 4.697 3.878 1.00 0.00 H new ATOM 0 HG3 GLN A 2 8.887 5.684 3.639 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.379 5.686 3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.159 7.418 3.551 1.00 0.00 H new ATOM 33 N ASN A 3 9.177 1.223 2.628 1.00 0.00 N ATOM 34 CA ASN A 3 8.842 -0.002 3.431 1.00 0.00 C ATOM 35 C ASN A 3 8.003 -1.010 2.594 1.00 0.00 C ATOM 36 O ASN A 3 6.805 -0.778 2.397 1.00 0.00 O ATOM 37 CB ASN A 3 8.269 0.225 4.869 1.00 0.00 C ATOM 38 CG ASN A 3 8.393 -0.961 5.845 1.00 0.00 C ATOM 39 OD1 ASN A 3 7.496 -1.797 5.937 1.00 0.00 O ATOM 40 ND2 ASN A 3 9.490 -1.058 6.582 1.00 0.00 N ATOM 0 H ASN A 3 10.148 1.229 2.316 1.00 0.00 H new ATOM 0 HA ASN A 3 9.813 -0.447 3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.775 1.085 5.308 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.215 0.487 4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.598 -1.833 7.236 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.226 -0.357 6.495 1.00 0.00 H new ATOM 47 N ALA A 4 8.632 -2.121 2.119 1.00 0.00 N ATOM 48 CA ALA A 4 7.960 -3.306 1.496 1.00 0.00 C ATOM 49 C ALA A 4 7.256 -3.002 0.138 1.00 0.00 C ATOM 50 O ALA A 4 6.030 -2.830 0.090 1.00 0.00 O ATOM 51 CB ALA A 4 7.128 -4.183 2.468 1.00 0.00 C ATOM 0 H ALA A 4 9.646 -2.224 2.158 1.00 0.00 H new ATOM 0 HA ALA A 4 8.794 -3.956 1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.683 -5.013 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.777 -4.573 3.252 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.338 -3.580 2.916 1.00 0.00 H new ATOM 57 N LYS A 5 8.045 -2.908 -0.971 1.00 0.00 N ATOM 58 CA LYS A 5 7.553 -2.722 -2.380 1.00 0.00 C ATOM 59 C LYS A 5 7.355 -1.188 -2.634 1.00 0.00 C ATOM 60 O LYS A 5 8.328 -0.592 -3.106 1.00 0.00 O ATOM 61 CB LYS A 5 6.511 -3.798 -2.886 1.00 0.00 C ATOM 62 CG LYS A 5 5.811 -3.615 -4.259 1.00 0.00 C ATOM 63 CD LYS A 5 6.552 -4.178 -5.495 1.00 0.00 C ATOM 64 CE LYS A 5 5.987 -3.763 -6.872 1.00 0.00 C ATOM 65 NZ LYS A 5 6.411 -2.414 -7.302 1.00 0.00 N ATOM 0 H LYS A 5 9.062 -2.960 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 5 8.300 -3.006 -3.121 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.024 -4.760 -2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.729 -3.872 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.829 -4.086 -4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.645 -2.549 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.594 -3.864 -5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.543 -5.266 -5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.304 -4.490 -7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.898 -3.798 -6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.680 -1.999 -7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.546 -1.810 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.306 -2.482 -7.828 1.00 0.00 H new ATOM 79 N LEU A 6 6.171 -0.569 -2.367 1.00 0.00 N ATOM 80 CA LEU A 6 5.901 0.862 -2.704 1.00 0.00 C ATOM 81 C LEU A 6 5.776 1.640 -1.357 1.00 0.00 C ATOM 82 O LEU A 6 6.839 2.031 -0.864 1.00 0.00 O ATOM 83 CB LEU A 6 4.772 1.014 -3.787 1.00 0.00 C ATOM 84 CG LEU A 6 5.001 0.554 -5.275 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.653 0.404 -6.025 1.00 0.00 C ATOM 86 CD2 LEU A 6 5.946 1.477 -6.093 1.00 0.00 C ATOM 0 H LEU A 6 5.385 -1.039 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 6 6.722 1.343 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.901 0.472 -3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.501 2.069 -3.818 1.00 0.00 H new ATOM 0 HG LEU A 6 5.499 -0.412 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.841 0.085 -7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.037 -0.340 -5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.132 1.361 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.048 1.087 -7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.528 2.483 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.926 1.509 -5.616 1.00 0.00 H new ATOM 98 N LYS A 7 4.575 1.886 -0.764 1.00 0.00 N ATOM 99 CA LYS A 7 4.412 2.759 0.437 1.00 0.00 C ATOM 100 C LYS A 7 3.618 1.934 1.494 1.00 0.00 C ATOM 101 O LYS A 7 2.381 1.963 1.540 1.00 0.00 O ATOM 102 CB LYS A 7 3.734 4.120 0.073 1.00 0.00 C ATOM 103 CG LYS A 7 4.602 5.171 -0.670 1.00 0.00 C ATOM 104 CD LYS A 7 3.855 6.480 -1.008 1.00 0.00 C ATOM 105 CE LYS A 7 4.726 7.510 -1.744 1.00 0.00 C ATOM 106 NZ LYS A 7 3.949 8.726 -2.030 1.00 0.00 N ATOM 0 H LYS A 7 3.698 1.489 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 7 5.379 3.041 0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.860 3.908 -0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.371 4.573 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.470 5.409 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.976 4.730 -1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.986 6.245 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.482 6.925 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.596 7.761 -1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.099 7.082 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.550 9.413 -2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.133 8.484 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.614 9.142 -1.138 1.00 0.00 H new ATOM 120 N ILE A 8 4.355 1.180 2.352 1.00 0.00 N ATOM 121 CA ILE A 8 3.834 0.509 3.605 1.00 0.00 C ATOM 122 C ILE A 8 2.991 -0.746 3.162 1.00 0.00 C ATOM 123 O ILE A 8 1.760 -0.658 3.081 1.00 0.00 O ATOM 124 CB ILE A 8 3.149 1.378 4.771 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.949 0.596 6.143 1.00 0.00 C ATOM 126 CG2 ILE A 8 3.864 2.748 5.030 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.769 0.970 7.065 1.00 0.00 C ATOM 0 H ILE A 8 5.349 1.009 2.202 1.00 0.00 H new ATOM 0 HA ILE A 8 4.730 0.237 4.162 1.00 0.00 H new ATOM 0 HB ILE A 8 2.155 1.585 4.375 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.854 -0.463 5.905 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.865 0.712 6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.349 3.282 5.829 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.899 2.569 5.321 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.842 3.348 4.120 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.786 0.338 7.953 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.856 2.015 7.362 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.830 0.822 6.532 1.00 0.00 H new ATOM 139 N LYS A 9 3.658 -1.897 2.851 1.00 0.00 N ATOM 140 CA LYS A 9 3.030 -3.197 2.437 1.00 0.00 C ATOM 141 C LYS A 9 2.358 -3.047 1.033 1.00 0.00 C ATOM 142 O LYS A 9 1.171 -2.717 0.952 1.00 0.00 O ATOM 143 CB LYS A 9 2.182 -3.892 3.574 1.00 0.00 C ATOM 144 CG LYS A 9 1.327 -5.170 3.343 1.00 0.00 C ATOM 145 CD LYS A 9 2.099 -6.485 3.092 1.00 0.00 C ATOM 146 CE LYS A 9 1.245 -7.754 2.893 1.00 0.00 C ATOM 147 NZ LYS A 9 0.745 -8.338 4.155 1.00 0.00 N ATOM 0 H LYS A 9 4.676 -1.951 2.881 1.00 0.00 H new ATOM 0 HA LYS A 9 3.813 -3.942 2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.880 -4.130 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.502 -3.132 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.686 -5.312 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.672 -4.992 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.723 -6.351 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.770 -6.653 3.934 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.396 -7.513 2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.839 -8.502 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.180 -9.186 3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.550 -8.599 4.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.152 -7.641 4.649 1.00 0.00 H new ATOM 161 N ARG A 10 3.142 -3.296 -0.044 1.00 0.00 N ATOM 162 CA ARG A 10 2.691 -3.308 -1.479 1.00 0.00 C ATOM 163 C ARG A 10 2.152 -1.890 -1.975 1.00 0.00 C ATOM 164 O ARG A 10 2.866 -0.960 -1.572 1.00 0.00 O ATOM 165 CB ARG A 10 1.980 -4.671 -1.850 1.00 0.00 C ATOM 166 CG ARG A 10 2.516 -5.343 -3.135 1.00 0.00 C ATOM 167 CD ARG A 10 1.828 -6.652 -3.533 1.00 0.00 C ATOM 168 NE ARG A 10 2.506 -7.206 -4.742 1.00 0.00 N ATOM 169 CZ ARG A 10 1.915 -7.613 -5.896 1.00 0.00 C ATOM 170 NH1 ARG A 10 0.597 -7.645 -6.141 1.00 0.00 N ATOM 171 NH2 ARG A 10 2.714 -8.013 -6.867 1.00 0.00 N ATOM 0 H ARG A 10 4.136 -3.501 0.052 1.00 0.00 H new ATOM 0 HA ARG A 10 3.525 -3.367 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.095 -5.365 -1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.912 -4.489 -1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.420 -4.637 -3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.581 -5.538 -3.005 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.876 -7.368 -2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.773 -6.475 -3.740 1.00 0.00 H new ATOM 0 HE ARG A 10 3.522 -7.288 -4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.063 -7.345 -5.423 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.254 -7.969 -7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.725 -8.007 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.321 -8.328 -7.754 1.00 0.00 H new ATOM 185 N PRO A 11 1.002 -1.554 -2.688 1.00 0.00 N ATOM 186 CA PRO A 11 0.473 -0.143 -2.757 1.00 0.00 C ATOM 187 C PRO A 11 0.248 0.606 -1.378 1.00 0.00 C ATOM 188 O PRO A 11 0.800 0.155 -0.368 1.00 0.00 O ATOM 189 CB PRO A 11 -0.769 -0.359 -3.659 1.00 0.00 C ATOM 190 CG PRO A 11 -0.348 -1.389 -4.691 1.00 0.00 C ATOM 191 CD PRO A 11 0.490 -2.341 -3.851 1.00 0.00 C ATOM 0 HA PRO A 11 1.184 0.580 -3.157 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.620 -0.712 -3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.074 0.572 -4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.204 -1.888 -5.144 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.228 -0.944 -5.503 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.109 -3.187 -3.512 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.315 -2.748 -4.435 1.00 0.00 H new ATOM 199 N VAL A 12 -0.472 1.764 -1.329 1.00 0.00 N ATOM 200 CA VAL A 12 -0.378 2.791 -0.234 1.00 0.00 C ATOM 201 C VAL A 12 -1.195 2.247 0.992 1.00 0.00 C ATOM 202 O VAL A 12 -2.426 2.315 0.973 1.00 0.00 O ATOM 203 CB VAL A 12 -0.808 4.246 -0.716 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.693 5.357 0.378 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.077 4.790 -1.987 1.00 0.00 C ATOM 0 H VAL A 12 -1.143 2.019 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 12 0.659 2.931 0.070 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.854 4.060 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.006 6.313 -0.040 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.333 5.103 1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.341 5.430 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.449 5.787 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.995 4.839 -1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.267 4.124 -2.829 1.00 0.00 H new ATOM 215 N LYS A 13 -0.518 1.753 2.064 1.00 0.00 N ATOM 216 CA LYS A 13 -1.099 1.561 3.441 1.00 0.00 C ATOM 217 C LYS A 13 -1.899 0.215 3.509 1.00 0.00 C ATOM 218 O LYS A 13 -3.134 0.239 3.590 1.00 0.00 O ATOM 219 CB LYS A 13 -1.794 2.822 4.081 1.00 0.00 C ATOM 220 CG LYS A 13 -1.970 2.868 5.625 1.00 0.00 C ATOM 221 CD LYS A 13 -2.871 3.994 6.207 1.00 0.00 C ATOM 222 CE LYS A 13 -2.316 5.436 6.320 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.330 5.612 7.406 1.00 0.00 N ATOM 0 H LYS A 13 0.460 1.470 2.005 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.260 1.459 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.221 3.701 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.782 2.920 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.378 1.910 5.947 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.981 2.961 6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.773 4.038 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.177 3.683 7.206 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.853 5.712 5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.146 6.123 6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.003 6.599 7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.773 5.380 8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.519 4.981 7.244 1.00 0.00 H new ATOM 237 N VAL A 14 -1.209 -0.963 3.476 1.00 0.00 N ATOM 238 CA VAL A 14 -1.823 -2.340 3.622 1.00 0.00 C ATOM 239 C VAL A 14 -2.481 -2.683 2.231 1.00 0.00 C ATOM 240 O VAL A 14 -3.692 -2.482 2.084 1.00 0.00 O ATOM 241 CB VAL A 14 -2.707 -2.676 4.917 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.137 -4.169 5.058 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.078 -2.233 6.270 1.00 0.00 C ATOM 0 H VAL A 14 -0.198 -0.995 3.346 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.016 -3.030 3.867 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.593 -2.073 4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.730 -4.293 5.964 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.732 -4.460 4.192 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.250 -4.799 5.116 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.747 -2.502 7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.119 -2.733 6.406 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.927 -1.154 6.265 1.00 0.00 H new ATOM 253 N GLN A 15 -1.697 -3.161 1.215 1.00 0.00 N ATOM 254 CA GLN A 15 -2.201 -3.550 -0.163 1.00 0.00 C ATOM 255 C GLN A 15 -2.642 -2.250 -1.018 1.00 0.00 C ATOM 256 O GLN A 15 -2.003 -1.223 -0.753 1.00 0.00 O ATOM 257 CB GLN A 15 -3.176 -4.804 -0.089 1.00 0.00 C ATOM 258 CG GLN A 15 -2.535 -6.187 0.122 1.00 0.00 C ATOM 259 CD GLN A 15 -3.578 -7.301 0.271 1.00 0.00 C ATOM 260 OE1 GLN A 15 -4.143 -7.492 1.347 1.00 0.00 O ATOM 261 NE2 GLN A 15 -3.858 -8.052 -0.784 1.00 0.00 N ATOM 0 H GLN A 15 -0.691 -3.292 1.320 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.395 -3.945 -0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.884 -4.633 0.722 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.753 -4.837 -1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.883 -6.414 -0.722 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.907 -6.161 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.383 -7.884 -1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.549 -8.799 -0.710 1.00 0.00 H new ATOM 270 N PRO A 16 -3.746 -2.158 -1.863 1.00 0.00 N ATOM 271 CA PRO A 16 -4.314 -0.838 -2.353 1.00 0.00 C ATOM 272 C PRO A 16 -4.824 0.142 -1.243 1.00 0.00 C ATOM 273 O PRO A 16 -4.624 -0.135 -0.055 1.00 0.00 O ATOM 274 CB PRO A 16 -5.480 -1.403 -3.242 1.00 0.00 C ATOM 275 CG PRO A 16 -5.183 -2.864 -3.582 1.00 0.00 C ATOM 276 CD PRO A 16 -3.763 -3.025 -3.090 1.00 0.00 C ATOM 0 HA PRO A 16 -3.580 -0.200 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.429 -1.325 -2.712 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.576 -0.816 -4.155 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.868 -3.546 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.268 -3.058 -4.651 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.529 -4.064 -2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.036 -2.694 -3.832 1.00 0.00 H new ATOM 284 N ILE A 17 -5.350 1.343 -1.620 1.00 0.00 N ATOM 285 CA ILE A 17 -5.252 2.613 -0.826 1.00 0.00 C ATOM 286 C ILE A 17 -6.141 2.426 0.467 1.00 0.00 C ATOM 287 O ILE A 17 -7.339 2.162 0.359 1.00 0.00 O ATOM 288 CB ILE A 17 -5.529 3.889 -1.763 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.469 4.096 -2.939 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.671 5.225 -0.951 1.00 0.00 C ATOM 291 CD1 ILE A 17 -4.878 4.840 -4.234 1.00 0.00 C ATOM 0 H ILE A 17 -5.861 1.462 -2.495 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.249 2.827 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.485 3.650 -2.229 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.617 4.628 -2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.114 3.108 -3.232 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.857 6.050 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.504 5.140 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.751 5.414 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.027 4.882 -4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.700 4.310 -4.714 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.195 5.853 -3.987 1.00 0.00 H new ATOM 303 N ALA A 18 -5.528 2.509 1.676 1.00 0.00 N ATOM 304 CA ALA A 18 -6.221 2.783 2.980 1.00 0.00 C ATOM 305 C ALA A 18 -7.073 1.578 3.492 1.00 0.00 C ATOM 306 O ALA A 18 -8.310 1.628 3.443 1.00 0.00 O ATOM 307 CB ALA A 18 -6.888 4.177 3.124 1.00 0.00 C ATOM 0 H ALA A 18 -4.521 2.387 1.783 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.402 2.872 3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.355 4.257 4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.132 4.955 3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.646 4.299 2.350 1.00 0.00 H new ATOM 313 N ARG A 19 -6.419 0.478 3.957 1.00 0.00 N ATOM 314 CA ARG A 19 -7.093 -0.741 4.544 1.00 0.00 C ATOM 315 C ARG A 19 -7.763 -1.655 3.446 1.00 0.00 C ATOM 316 O ARG A 19 -8.973 -1.915 3.484 1.00 0.00 O ATOM 317 CB ARG A 19 -7.953 -0.548 5.848 1.00 0.00 C ATOM 318 CG ARG A 19 -7.217 -0.054 7.123 1.00 0.00 C ATOM 319 CD ARG A 19 -8.072 0.085 8.399 1.00 0.00 C ATOM 320 NE ARG A 19 -8.916 1.318 8.427 1.00 0.00 N ATOM 321 CZ ARG A 19 -8.589 2.516 8.981 1.00 0.00 C ATOM 322 NH1 ARG A 19 -7.440 2.807 9.607 1.00 0.00 N ATOM 323 NH2 ARG A 19 -9.486 3.481 8.895 1.00 0.00 N ATOM 0 H ARG A 19 -5.402 0.400 3.940 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.252 -1.301 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.750 0.160 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.429 -1.500 6.082 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.399 -0.743 7.334 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.769 0.915 6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.718 -0.788 8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.414 0.086 9.268 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.833 1.254 7.984 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.715 2.095 9.700 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.290 3.740 9.990 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.377 3.309 8.429 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.288 4.398 9.295 1.00 0.00 H new ATOM 337 N ARG A 20 -6.970 -2.131 2.441 1.00 0.00 N ATOM 338 CA ARG A 20 -7.401 -2.979 1.286 1.00 0.00 C ATOM 339 C ARG A 20 -8.005 -2.077 0.157 1.00 0.00 C ATOM 340 O ARG A 20 -7.191 -1.359 -0.426 1.00 0.00 O ATOM 341 CB ARG A 20 -8.028 -4.379 1.665 1.00 0.00 C ATOM 342 CG ARG A 20 -8.157 -5.465 0.565 1.00 0.00 C ATOM 343 CD ARG A 20 -6.891 -6.291 0.267 1.00 0.00 C ATOM 344 NE ARG A 20 -7.160 -7.293 -0.801 1.00 0.00 N ATOM 345 CZ ARG A 20 -7.396 -8.621 -0.631 1.00 0.00 C ATOM 346 NH1 ARG A 20 -7.428 -9.272 0.541 1.00 0.00 N ATOM 347 NH2 ARG A 20 -7.613 -9.335 -1.719 1.00 0.00 N ATOM 0 H ARG A 20 -5.971 -1.926 2.412 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.543 -3.424 0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.431 -4.799 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.025 -4.196 2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.953 -6.151 0.854 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.474 -4.980 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.083 -5.629 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.559 -6.797 1.173 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.168 -6.947 -1.760 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.266 -8.765 1.411 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.614 -10.275 0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.599 -8.886 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.795 -10.336 -1.644 1.00 0.00 H new ATOM 361 N VAL A 21 -9.318 -2.091 -0.201 1.00 0.00 N ATOM 362 CA VAL A 21 -9.801 -1.630 -1.559 1.00 0.00 C ATOM 363 C VAL A 21 -10.193 -0.102 -1.589 1.00 0.00 C ATOM 364 O VAL A 21 -11.359 0.254 -1.810 1.00 0.00 O ATOM 365 CB VAL A 21 -10.892 -2.577 -2.243 1.00 0.00 C ATOM 366 CG1 VAL A 21 -10.353 -3.941 -2.749 1.00 0.00 C ATOM 367 CG2 VAL A 21 -12.227 -2.793 -1.471 1.00 0.00 C ATOM 0 H VAL A 21 -10.065 -2.411 0.416 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.927 -1.732 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.142 -1.962 -3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.167 -4.511 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.576 -3.771 -3.495 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.936 -4.501 -1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.876 -3.454 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -12.017 -3.243 -0.501 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -12.723 -1.833 -1.327 1.00 0.00 H new ATOM 377 N TYR A 22 -9.214 0.815 -1.445 1.00 0.00 N ATOM 378 CA TYR A 22 -9.114 2.010 -2.350 1.00 0.00 C ATOM 379 C TYR A 22 -8.009 1.792 -3.391 1.00 0.00 C ATOM 380 O TYR A 22 -7.949 0.740 -4.028 1.00 0.00 O ATOM 381 CB TYR A 22 -9.237 3.410 -1.692 1.00 0.00 C ATOM 382 CG TYR A 22 -10.562 3.682 -0.947 1.00 0.00 C ATOM 383 CD1 TYR A 22 -11.660 4.218 -1.613 1.00 0.00 C ATOM 384 CD2 TYR A 22 -10.674 3.389 0.408 1.00 0.00 C ATOM 385 CE1 TYR A 22 -12.840 4.455 -0.937 1.00 0.00 C ATOM 386 CE2 TYR A 22 -11.858 3.629 1.078 1.00 0.00 C ATOM 387 CZ TYR A 22 -12.939 4.161 0.407 1.00 0.00 C ATOM 388 OH TYR A 22 -14.112 4.397 1.076 1.00 0.00 O ATOM 0 H TYR A 22 -8.488 0.766 -0.730 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.045 2.067 -2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.413 3.535 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.114 4.168 -2.466 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.589 4.450 -2.665 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.831 2.972 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.687 4.871 -1.461 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.937 3.399 2.130 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.012 4.133 2.014 1.00 0.00 H new TER 398 TYR A 22