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+ 180:sc= 0 (180deg=0) 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+ 170:sc= -0.27 (180deg=-0.33) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.464 1.539 -3.170 1.00 0.00 N ATOM 2 CA PRO A 1 10.634 2.732 -2.887 1.00 0.00 C ATOM 3 C PRO A 1 10.427 2.900 -1.339 1.00 0.00 C ATOM 4 O PRO A 1 11.438 2.818 -0.629 1.00 0.00 O ATOM 5 CB PRO A 1 9.455 2.408 -3.843 1.00 0.00 C ATOM 6 CG PRO A 1 10.107 1.871 -5.111 1.00 0.00 C ATOM 7 CD PRO A 1 11.357 1.167 -4.594 1.00 0.00 C ATOM 0 H2 PRO A 1 11.162 0.760 -2.585 1.00 0.00 H new ATOM 0 H3 PRO A 1 12.438 1.730 -2.934 1.00 0.00 H new ATOM 0 HA PRO A 1 11.001 3.739 -3.085 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.782 1.671 -3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 1 8.861 3.298 -4.052 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.448 1.183 -5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.356 2.673 -5.806 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.275 0.086 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.241 1.481 -5.148 1.00 0.00 H new ATOM 16 N GLN A 2 9.225 3.279 -0.823 1.00 0.00 N ATOM 17 CA GLN A 2 8.964 3.473 0.632 1.00 0.00 C ATOM 18 C GLN A 2 8.369 2.152 1.217 1.00 0.00 C ATOM 19 O GLN A 2 7.154 2.050 1.436 1.00 0.00 O ATOM 20 CB GLN A 2 8.099 4.762 0.802 1.00 0.00 C ATOM 21 CG GLN A 2 7.973 5.325 2.233 1.00 0.00 C ATOM 22 CD GLN A 2 7.092 6.579 2.283 1.00 0.00 C ATOM 23 OE1 GLN A 2 7.547 7.679 1.972 1.00 0.00 O ATOM 24 NE2 GLN A 2 5.831 6.454 2.669 1.00 0.00 N ATOM 0 H GLN A 2 8.408 3.459 -1.406 1.00 0.00 H new ATOM 0 HA GLN A 2 9.866 3.651 1.217 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.519 5.541 0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.097 4.551 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.553 4.561 2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 2 8.965 5.564 2.617 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.464 5.537 2.925 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.227 7.275 2.711 1.00 0.00 H new ATOM 33 N ASN A 3 9.235 1.136 1.488 1.00 0.00 N ATOM 34 CA ASN A 3 8.911 -0.094 2.290 1.00 0.00 C ATOM 35 C ASN A 3 8.049 -1.081 1.455 1.00 0.00 C ATOM 36 O ASN A 3 6.854 -0.826 1.261 1.00 0.00 O ATOM 37 CB ASN A 3 8.336 0.074 3.735 1.00 0.00 C ATOM 38 CG ASN A 3 9.245 0.847 4.707 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.175 2.072 4.794 1.00 0.00 O ATOM 40 ND2 ASN A 3 10.104 0.163 5.448 1.00 0.00 N ATOM 0 H ASN A 3 10.198 1.143 1.152 1.00 0.00 H new ATOM 0 HA ASN A 3 9.901 -0.501 2.496 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.377 0.587 3.671 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.142 -0.915 4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.717 0.652 6.100 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.152 -0.853 5.366 1.00 0.00 H new ATOM 47 N ALA A 4 8.657 -2.192 0.953 1.00 0.00 N ATOM 48 CA ALA A 4 7.964 -3.336 0.280 1.00 0.00 C ATOM 49 C ALA A 4 7.300 -2.965 -1.082 1.00 0.00 C ATOM 50 O ALA A 4 6.080 -2.765 -1.157 1.00 0.00 O ATOM 51 CB ALA A 4 7.081 -4.211 1.207 1.00 0.00 C ATOM 0 H ALA A 4 9.667 -2.323 1.005 1.00 0.00 H new ATOM 0 HA ALA A 4 8.780 -4.007 0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.624 -5.011 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.698 -4.643 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.300 -3.595 1.653 1.00 0.00 H new ATOM 57 N LYS A 5 8.118 -2.860 -2.169 1.00 0.00 N ATOM 58 CA LYS A 5 7.663 -2.679 -3.590 1.00 0.00 C ATOM 59 C LYS A 5 7.426 -1.155 -3.864 1.00 0.00 C ATOM 60 O LYS A 5 8.389 -0.547 -4.341 1.00 0.00 O ATOM 61 CB LYS A 5 6.658 -3.773 -4.117 1.00 0.00 C ATOM 62 CG LYS A 5 6.170 -3.741 -5.589 1.00 0.00 C ATOM 63 CD LYS A 5 7.041 -4.520 -6.596 1.00 0.00 C ATOM 64 CE LYS A 5 6.562 -4.401 -8.051 1.00 0.00 C ATOM 65 NZ LYS A 5 7.434 -5.183 -8.942 1.00 0.00 N ATOM 0 H LYS A 5 9.134 -2.899 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 5 8.451 -2.936 -4.297 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.123 -4.745 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.773 -3.731 -3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.157 -4.141 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.114 -2.701 -5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.067 -4.159 -6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.055 -5.572 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.535 -4.756 -8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.563 -3.355 -8.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.099 -5.093 -9.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.408 -4.826 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.412 -6.183 -8.659 1.00 0.00 H new ATOM 79 N LEU A 6 6.233 -0.545 -3.600 1.00 0.00 N ATOM 80 CA LEU A 6 5.963 0.893 -3.920 1.00 0.00 C ATOM 81 C LEU A 6 5.812 1.677 -2.577 1.00 0.00 C ATOM 82 O LEU A 6 6.863 2.074 -2.063 1.00 0.00 O ATOM 83 CB LEU A 6 4.856 1.056 -5.025 1.00 0.00 C ATOM 84 CG LEU A 6 5.132 0.628 -6.513 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.812 0.425 -7.299 1.00 0.00 C ATOM 86 CD2 LEU A 6 6.056 1.600 -7.297 1.00 0.00 C ATOM 0 H LEU A 6 5.444 -1.025 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 6 6.803 1.373 -4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.983 0.497 -4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.574 2.109 -5.042 1.00 0.00 H new ATOM 0 HG LEU A 6 5.666 -0.319 -6.432 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.040 0.130 -8.323 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.220 -0.355 -6.820 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.247 1.357 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.194 1.230 -8.313 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.599 2.589 -7.330 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.024 1.663 -6.799 1.00 0.00 H new ATOM 98 N LYS A 7 4.597 1.930 -2.012 1.00 0.00 N ATOM 99 CA LYS A 7 4.403 2.850 -0.854 1.00 0.00 C ATOM 100 C LYS A 7 3.599 2.071 0.229 1.00 0.00 C ATOM 101 O LYS A 7 2.362 2.115 0.266 1.00 0.00 O ATOM 102 CB LYS A 7 3.714 4.188 -1.286 1.00 0.00 C ATOM 103 CG LYS A 7 4.381 5.180 -2.280 1.00 0.00 C ATOM 104 CD LYS A 7 5.539 6.054 -1.739 1.00 0.00 C ATOM 105 CE LYS A 7 6.114 7.108 -2.709 1.00 0.00 C ATOM 106 NZ LYS A 7 5.291 8.331 -2.812 1.00 0.00 N ATOM 0 H LYS A 7 3.731 1.505 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 7 5.364 3.155 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.748 3.919 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.514 4.747 -0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.758 4.607 -3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.607 5.845 -2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.189 6.568 -0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.350 5.394 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.117 7.382 -2.381 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.213 6.663 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.736 8.994 -3.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.341 8.082 -3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.217 8.779 -1.876 1.00 0.00 H new ATOM 120 N ILE A 8 4.316 1.317 1.108 1.00 0.00 N ATOM 121 CA ILE A 8 3.750 0.624 2.329 1.00 0.00 C ATOM 122 C ILE A 8 2.942 -0.636 1.840 1.00 0.00 C ATOM 123 O ILE A 8 1.715 -0.557 1.705 1.00 0.00 O ATOM 124 CB ILE A 8 3.001 1.458 3.485 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.811 0.660 4.850 1.00 0.00 C ATOM 126 CG2 ILE A 8 3.638 2.861 3.762 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.591 0.965 5.745 1.00 0.00 C ATOM 0 H ILE A 8 5.318 1.164 0.998 1.00 0.00 H new ATOM 0 HA ILE A 8 4.634 0.367 2.913 1.00 0.00 H new ATOM 0 HB ILE A 8 2.007 1.620 3.068 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.780 -0.402 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.706 0.823 5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.081 3.364 4.552 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.675 2.735 4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.603 3.462 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.622 0.331 6.631 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.614 2.012 6.048 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.674 0.768 5.190 1.00 0.00 H new ATOM 139 N LYS A 9 3.627 -1.784 1.549 1.00 0.00 N ATOM 140 CA LYS A 9 3.015 -3.090 1.120 1.00 0.00 C ATOM 141 C LYS A 9 2.385 -2.942 -0.305 1.00 0.00 C ATOM 142 O LYS A 9 1.200 -2.613 -0.419 1.00 0.00 O ATOM 143 CB LYS A 9 2.136 -3.776 2.237 1.00 0.00 C ATOM 144 CG LYS A 9 1.238 -5.020 1.950 1.00 0.00 C ATOM 145 CD LYS A 9 1.898 -6.386 1.652 1.00 0.00 C ATOM 146 CE LYS A 9 2.402 -6.609 0.214 1.00 0.00 C ATOM 147 NZ LYS A 9 2.996 -7.948 0.075 1.00 0.00 N ATOM 0 H LYS A 9 4.644 -1.832 1.607 1.00 0.00 H new ATOM 0 HA LYS A 9 3.799 -3.838 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.817 -4.061 3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.480 -3.003 2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.583 -5.155 2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.601 -4.773 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.741 -6.513 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.178 -7.170 1.886 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.576 -6.497 -0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.141 -5.849 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.330 -8.080 -0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.798 -8.042 0.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.281 -8.670 0.297 1.00 0.00 H new ATOM 161 N ARG A 10 3.197 -3.196 -1.360 1.00 0.00 N ATOM 162 CA ARG A 10 2.775 -3.233 -2.802 1.00 0.00 C ATOM 163 C ARG A 10 2.223 -1.834 -3.323 1.00 0.00 C ATOM 164 O ARG A 10 2.931 -0.894 -2.938 1.00 0.00 O ATOM 165 CB ARG A 10 2.118 -4.616 -3.188 1.00 0.00 C ATOM 166 CG ARG A 10 2.713 -5.275 -4.455 1.00 0.00 C ATOM 167 CD ARG A 10 2.087 -6.616 -4.852 1.00 0.00 C ATOM 168 NE ARG A 10 2.821 -7.165 -6.030 1.00 0.00 N ATOM 169 CZ ARG A 10 2.284 -7.583 -7.206 1.00 0.00 C ATOM 170 NH1 ARG A 10 0.979 -7.620 -7.512 1.00 0.00 N ATOM 171 NH2 ARG A 10 3.129 -7.991 -8.136 1.00 0.00 N ATOM 0 H ARG A 10 4.192 -3.387 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 10 3.624 -3.282 -3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.229 -5.304 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.049 -4.467 -3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.606 -4.582 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.782 -5.424 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.136 -7.316 -4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.033 -6.482 -5.094 1.00 0.00 H new ATOM 0 HE ARG A 10 3.835 -7.234 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.286 -7.315 -6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.679 -7.953 -8.428 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.132 -7.982 -7.953 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.778 -8.315 -9.037 1.00 0.00 H new ATOM 185 N PRO A 11 1.066 -1.523 -4.032 1.00 0.00 N ATOM 186 CA PRO A 11 0.519 -0.123 -4.109 1.00 0.00 C ATOM 187 C PRO A 11 0.293 0.628 -2.732 1.00 0.00 C ATOM 188 O PRO A 11 0.869 0.204 -1.724 1.00 0.00 O ATOM 189 CB PRO A 11 -0.718 -0.351 -5.016 1.00 0.00 C ATOM 190 CG PRO A 11 -0.283 -1.389 -6.036 1.00 0.00 C ATOM 191 CD PRO A 11 0.549 -2.331 -5.178 1.00 0.00 C ATOM 0 HA PRO A 11 1.218 0.608 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.571 -0.703 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.024 0.575 -5.503 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.133 -1.895 -6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.300 -0.949 -6.845 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.055 -3.166 -4.822 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.371 -2.755 -5.754 1.00 0.00 H new ATOM 199 N VAL A 12 -0.448 1.770 -2.687 1.00 0.00 N ATOM 200 CA VAL A 12 -0.403 2.802 -1.597 1.00 0.00 C ATOM 201 C VAL A 12 -1.224 2.229 -0.399 1.00 0.00 C ATOM 202 O VAL A 12 -2.436 2.077 -0.542 1.00 0.00 O ATOM 203 CB VAL A 12 -0.853 4.257 -2.049 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.710 5.357 -0.945 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.157 4.816 -3.333 1.00 0.00 C ATOM 0 H VAL A 12 -1.112 2.010 -3.423 1.00 0.00 H new ATOM 0 HA VAL A 12 0.631 2.973 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.905 4.072 -2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.040 6.317 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.323 5.091 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.333 5.431 -0.638 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.539 5.814 -3.549 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.920 4.867 -3.170 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.366 4.157 -4.176 1.00 0.00 H new ATOM 215 N LYS A 13 -0.587 1.900 0.758 1.00 0.00 N ATOM 216 CA LYS A 13 -1.284 1.582 2.062 1.00 0.00 C ATOM 217 C LYS A 13 -2.027 0.197 2.016 1.00 0.00 C ATOM 218 O LYS A 13 -3.263 0.128 1.989 1.00 0.00 O ATOM 219 CB LYS A 13 -2.194 2.760 2.600 1.00 0.00 C ATOM 220 CG LYS A 13 -1.487 3.983 3.248 1.00 0.00 C ATOM 221 CD LYS A 13 -2.359 5.247 3.490 1.00 0.00 C ATOM 222 CE LYS A 13 -3.265 5.314 4.741 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.491 4.503 4.606 1.00 0.00 N ATOM 0 H LYS A 13 0.429 1.844 0.826 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.493 1.483 2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.798 3.124 1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.882 2.343 3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.072 3.668 4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.647 4.266 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.688 6.106 3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.997 5.377 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.703 4.971 5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.541 6.352 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.974 4.448 5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.124 4.944 3.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.240 3.545 4.288 1.00 0.00 H new ATOM 237 N VAL A 14 -1.250 -0.925 2.021 1.00 0.00 N ATOM 238 CA VAL A 14 -1.753 -2.346 2.179 1.00 0.00 C ATOM 239 C VAL A 14 -2.441 -2.736 0.818 1.00 0.00 C ATOM 240 O VAL A 14 -3.669 -2.632 0.720 1.00 0.00 O ATOM 241 CB VAL A 14 -2.542 -2.742 3.514 1.00 0.00 C ATOM 242 CG1 VAL A 14 -2.885 -4.257 3.661 1.00 0.00 C ATOM 243 CG2 VAL A 14 -1.864 -2.280 4.838 1.00 0.00 C ATOM 0 H VAL A 14 -0.237 -0.879 1.914 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.891 -2.984 2.373 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.467 -2.184 3.370 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.418 -4.420 4.597 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.512 -4.571 2.827 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.964 -4.840 3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.472 -2.594 5.687 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.874 -2.728 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.772 -1.194 4.840 1.00 0.00 H new ATOM 253 N GLN A 15 -1.658 -3.136 -0.230 1.00 0.00 N ATOM 254 CA GLN A 15 -2.165 -3.479 -1.620 1.00 0.00 C ATOM 255 C GLN A 15 -2.673 -2.141 -2.378 1.00 0.00 C ATOM 256 O GLN A 15 -2.012 -1.135 -2.081 1.00 0.00 O ATOM 257 CB GLN A 15 -3.061 -4.786 -1.617 1.00 0.00 C ATOM 258 CG GLN A 15 -2.375 -6.137 -1.326 1.00 0.00 C ATOM 259 CD GLN A 15 -3.368 -7.306 -1.300 1.00 0.00 C ATOM 260 OE1 GLN A 15 -3.748 -7.830 -2.346 1.00 0.00 O ATOM 261 NE2 GLN A 15 -3.808 -7.739 -0.128 1.00 0.00 N ATOM 0 H GLN A 15 -0.646 -3.234 -0.145 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.364 -3.813 -2.280 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.851 -4.647 -0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.545 -4.861 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.616 -6.326 -2.085 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.860 -6.080 -0.367 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.486 -7.297 0.733 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.469 -8.515 -0.086 1.00 0.00 H new ATOM 270 N PRO A 16 -3.793 -1.960 -3.203 1.00 0.00 N ATOM 271 CA PRO A 16 -4.273 -0.586 -3.625 1.00 0.00 C ATOM 272 C PRO A 16 -4.748 0.348 -2.452 1.00 0.00 C ATOM 273 O PRO A 16 -4.454 0.037 -1.292 1.00 0.00 O ATOM 274 CB PRO A 16 -5.414 -0.980 -4.602 1.00 0.00 C ATOM 275 CG PRO A 16 -4.854 -2.123 -5.418 1.00 0.00 C ATOM 276 CD PRO A 16 -4.023 -2.860 -4.382 1.00 0.00 C ATOM 0 HA PRO A 16 -3.486 0.033 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.310 -1.284 -4.060 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.695 -0.141 -5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.640 -2.752 -5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.249 -1.772 -6.254 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.536 -3.769 -4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.070 -3.165 -4.813 1.00 0.00 H new ATOM 284 N ILE A 17 -5.352 1.540 -2.733 1.00 0.00 N ATOM 285 CA ILE A 17 -5.294 2.766 -1.868 1.00 0.00 C ATOM 286 C ILE A 17 -6.115 2.459 -0.553 1.00 0.00 C ATOM 287 O ILE A 17 -7.304 2.148 -0.647 1.00 0.00 O ATOM 288 CB ILE A 17 -5.690 4.066 -2.729 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.678 4.413 -3.915 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.912 5.345 -1.846 1.00 0.00 C ATOM 291 CD1 ILE A 17 -5.173 5.192 -5.159 1.00 0.00 C ATOM 0 H ILE A 17 -5.903 1.682 -3.580 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.292 3.018 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.638 3.779 -3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.856 4.984 -3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.260 3.471 -4.269 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.176 6.187 -2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.718 5.161 -1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.996 5.576 -1.303 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.345 5.332 -5.854 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.966 4.628 -5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.557 6.164 -4.850 1.00 0.00 H new ATOM 303 N ALA A 18 -5.484 2.503 0.656 1.00 0.00 N ATOM 304 CA ALA A 18 -6.180 2.690 1.976 1.00 0.00 C ATOM 305 C ALA A 18 -6.991 1.434 2.432 1.00 0.00 C ATOM 306 O ALA A 18 -8.229 1.446 2.397 1.00 0.00 O ATOM 307 CB ALA A 18 -6.892 4.053 2.191 1.00 0.00 C ATOM 0 H ALA A 18 -4.473 2.410 0.749 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.360 2.770 2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.356 4.069 3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.162 4.860 2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.658 4.188 1.427 1.00 0.00 H new ATOM 313 N ARG A 19 -6.296 0.334 2.829 1.00 0.00 N ATOM 314 CA ARG A 19 -6.921 -0.949 3.329 1.00 0.00 C ATOM 315 C ARG A 19 -7.543 -1.816 2.168 1.00 0.00 C ATOM 316 O ARG A 19 -8.740 -2.135 2.183 1.00 0.00 O ATOM 317 CB ARG A 19 -7.795 -0.877 4.636 1.00 0.00 C ATOM 318 CG ARG A 19 -7.086 -0.442 5.947 1.00 0.00 C ATOM 319 CD ARG A 19 -7.952 -0.427 7.222 1.00 0.00 C ATOM 320 NE ARG A 19 -8.836 0.769 7.332 1.00 0.00 N ATOM 321 CZ ARG A 19 -9.697 1.042 8.346 1.00 0.00 C ATOM 322 NH1 ARG A 19 -9.907 0.282 9.431 1.00 0.00 N ATOM 323 NH2 ARG A 19 -10.393 2.160 8.255 1.00 0.00 N ATOM 0 H ARG A 19 -5.277 0.300 2.816 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.061 -1.501 3.708 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.618 -0.186 4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.235 -1.860 4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.241 -1.109 6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.678 0.558 5.799 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.568 -1.326 7.243 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.300 -0.467 8.094 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.789 1.448 6.572 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.394 -0.592 9.548 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.579 0.578 10.139 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.270 2.773 7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.053 2.411 8.991 1.00 0.00 H new ATOM 337 N ARG A 20 -6.728 -2.184 1.134 1.00 0.00 N ATOM 338 CA ARG A 20 -7.113 -2.996 -0.060 1.00 0.00 C ATOM 339 C ARG A 20 -7.814 -2.081 -1.123 1.00 0.00 C ATOM 340 O ARG A 20 -7.071 -1.299 -1.723 1.00 0.00 O ATOM 341 CB ARG A 20 -7.609 -4.461 0.243 1.00 0.00 C ATOM 342 CG ARG A 20 -7.533 -5.474 -0.928 1.00 0.00 C ATOM 343 CD ARG A 20 -8.053 -6.895 -0.630 1.00 0.00 C ATOM 344 NE ARG A 20 -9.540 -7.008 -0.672 1.00 0.00 N ATOM 345 CZ ARG A 20 -10.282 -8.039 -0.193 1.00 0.00 C ATOM 346 NH1 ARG A 20 -9.809 -9.143 0.404 1.00 0.00 N ATOM 347 NH2 ARG A 20 -11.592 -7.947 -0.328 1.00 0.00 N ATOM 0 H ARG A 20 -5.745 -1.911 1.110 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.235 -3.340 -0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.022 -4.855 1.073 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.644 -4.408 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.099 -5.071 -1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.494 -5.549 -1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.624 -7.589 -1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.701 -7.202 0.355 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.049 -6.236 -1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.804 -9.263 0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.454 -9.863 0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.002 -7.128 -0.776 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.194 -8.695 0.015 1.00 0.00 H new ATOM 361 N VAL A 21 -9.141 -2.162 -1.415 1.00 0.00 N ATOM 362 CA VAL A 21 -9.693 -1.735 -2.756 1.00 0.00 C ATOM 363 C VAL A 21 -10.137 -0.217 -2.681 1.00 0.00 C ATOM 364 O VAL A 21 -11.321 0.097 -2.861 1.00 0.00 O ATOM 365 CB VAL A 21 -10.790 -2.745 -3.346 1.00 0.00 C ATOM 366 CG1 VAL A 21 -11.250 -2.407 -4.801 1.00 0.00 C ATOM 367 CG2 VAL A 21 -10.441 -4.268 -3.324 1.00 0.00 C ATOM 0 H VAL A 21 -9.845 -2.510 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.902 -1.796 -3.504 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.592 -2.577 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.992 -3.136 -5.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -11.689 -1.409 -4.821 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.391 -2.439 -5.471 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.267 -4.837 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.539 -4.443 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.273 -4.588 -2.296 1.00 0.00 H new ATOM 377 N TYR A 22 -9.193 0.736 -2.517 1.00 0.00 N ATOM 378 CA TYR A 22 -9.173 1.987 -3.347 1.00 0.00 C ATOM 379 C TYR A 22 -8.087 1.888 -4.425 1.00 0.00 C ATOM 380 O TYR A 22 -7.997 0.883 -5.131 1.00 0.00 O ATOM 381 CB TYR A 22 -9.352 3.336 -2.601 1.00 0.00 C ATOM 382 CG TYR A 22 -10.669 3.492 -1.809 1.00 0.00 C ATOM 383 CD1 TYR A 22 -11.811 4.007 -2.415 1.00 0.00 C ATOM 384 CD2 TYR A 22 -10.729 3.112 -0.472 1.00 0.00 C ATOM 385 CE1 TYR A 22 -12.983 4.138 -1.697 1.00 0.00 C ATOM 386 CE2 TYR A 22 -11.905 3.247 0.239 1.00 0.00 C ATOM 387 CZ TYR A 22 -13.030 3.759 -0.371 1.00 0.00 C ATOM 388 OH TYR A 22 -14.195 3.891 0.338 1.00 0.00 O ATOM 0 H TYR A 22 -8.440 0.676 -1.831 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.119 2.034 -3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.517 3.463 -1.912 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.289 4.144 -3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.780 4.306 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.852 2.709 0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.865 4.538 -2.174 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.943 2.950 1.277 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.057 3.577 1.256 1.00 0.00 H new TER 398 TYR A 22