USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 170 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= -0.0642 X(o=-0.064,f=-0.56) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.921 1.575 -3.869 1.00 0.00 N ATOM 2 CA PRO A 1 10.418 2.853 -3.324 1.00 0.00 C ATOM 3 C PRO A 1 10.199 2.717 -1.781 1.00 0.00 C ATOM 4 O PRO A 1 11.189 2.368 -1.124 1.00 0.00 O ATOM 5 CB PRO A 1 9.277 3.127 -4.330 1.00 0.00 C ATOM 6 CG PRO A 1 9.777 2.624 -5.681 1.00 0.00 C ATOM 7 CD PRO A 1 10.851 1.594 -5.341 1.00 0.00 C ATOM 0 H2 PRO A 1 10.368 0.799 -3.504 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.884 1.423 -3.568 1.00 0.00 H new ATOM 0 HA PRO A 1 11.039 3.748 -3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.364 2.610 -4.035 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.041 4.190 -4.373 1.00 0.00 H new ATOM 0 HG2 PRO A 1 8.969 2.177 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.185 3.438 -6.280 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.592 0.611 -5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.812 1.869 -5.777 1.00 0.00 H new ATOM 16 N GLN A 2 9.057 3.147 -1.176 1.00 0.00 N ATOM 17 CA GLN A 2 8.878 3.209 0.303 1.00 0.00 C ATOM 18 C GLN A 2 8.221 1.875 0.788 1.00 0.00 C ATOM 19 O GLN A 2 7.020 1.821 1.082 1.00 0.00 O ATOM 20 CB GLN A 2 8.111 4.532 0.621 1.00 0.00 C ATOM 21 CG GLN A 2 8.064 4.957 2.106 1.00 0.00 C ATOM 22 CD GLN A 2 7.249 6.239 2.316 1.00 0.00 C ATOM 23 OE1 GLN A 2 6.023 6.198 2.395 1.00 0.00 O ATOM 24 NE2 GLN A 2 7.895 7.392 2.418 1.00 0.00 N ATOM 0 H GLN A 2 8.238 3.459 -1.697 1.00 0.00 H new ATOM 0 HA GLN A 2 9.810 3.265 0.866 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.569 5.339 0.049 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.087 4.428 0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.631 4.152 2.699 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.080 5.110 2.471 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.913 7.414 2.351 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.375 8.257 2.564 1.00 0.00 H new ATOM 33 N ASN A 3 9.044 0.793 0.895 1.00 0.00 N ATOM 34 CA ASN A 3 8.714 -0.506 1.576 1.00 0.00 C ATOM 35 C ASN A 3 7.752 -1.353 0.698 1.00 0.00 C ATOM 36 O ASN A 3 6.560 -1.033 0.626 1.00 0.00 O ATOM 37 CB ASN A 3 8.255 -0.478 3.069 1.00 0.00 C ATOM 38 CG ASN A 3 9.265 0.143 4.049 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.256 1.352 4.279 1.00 0.00 O ATOM 40 ND2 ASN A 3 10.145 -0.652 4.641 1.00 0.00 N ATOM 0 H ASN A 3 9.984 0.795 0.500 1.00 0.00 H new ATOM 0 HA ASN A 3 9.691 -0.981 1.664 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.319 0.077 3.135 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.043 -1.499 3.387 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.824 -0.263 5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.143 -1.652 4.443 1.00 0.00 H new ATOM 47 N ALA A 4 8.273 -2.413 0.019 1.00 0.00 N ATOM 48 CA ALA A 4 7.497 -3.390 -0.820 1.00 0.00 C ATOM 49 C ALA A 4 6.844 -2.744 -2.088 1.00 0.00 C ATOM 50 O ALA A 4 5.637 -2.470 -2.120 1.00 0.00 O ATOM 51 CB ALA A 4 6.536 -4.316 -0.029 1.00 0.00 C ATOM 0 H ALA A 4 9.271 -2.623 0.036 1.00 0.00 H new ATOM 0 HA ALA A 4 8.259 -4.072 -1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.023 -4.984 -0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.107 -4.906 0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.802 -3.710 0.502 1.00 0.00 H new ATOM 57 N LYS A 5 7.674 -2.475 -3.131 1.00 0.00 N ATOM 58 CA LYS A 5 7.255 -1.984 -4.480 1.00 0.00 C ATOM 59 C LYS A 5 7.043 -0.438 -4.452 1.00 0.00 C ATOM 60 O LYS A 5 7.983 0.269 -4.834 1.00 0.00 O ATOM 61 CB LYS A 5 6.202 -2.818 -5.300 1.00 0.00 C ATOM 62 CG LYS A 5 6.660 -4.177 -5.892 1.00 0.00 C ATOM 63 CD LYS A 5 5.656 -4.895 -6.840 1.00 0.00 C ATOM 64 CE LYS A 5 5.493 -4.356 -8.287 1.00 0.00 C ATOM 65 NZ LYS A 5 6.587 -4.760 -9.193 1.00 0.00 N ATOM 0 H LYS A 5 8.684 -2.596 -3.058 1.00 0.00 H new ATOM 0 HA LYS A 5 8.106 -2.199 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.346 -3.006 -4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.849 -2.196 -6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.589 -4.015 -6.438 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.889 -4.849 -5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.953 -5.942 -6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.675 -4.872 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.546 -4.710 -8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.440 -3.268 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.416 -4.367 -10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.492 -4.400 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.625 -5.798 -9.250 1.00 0.00 H new ATOM 79 N LEU A 6 5.849 0.082 -4.050 1.00 0.00 N ATOM 80 CA LEU A 6 5.447 1.487 -4.326 1.00 0.00 C ATOM 81 C LEU A 6 5.403 2.194 -2.940 1.00 0.00 C ATOM 82 O LEU A 6 6.484 2.620 -2.519 1.00 0.00 O ATOM 83 CB LEU A 6 4.243 1.582 -5.340 1.00 0.00 C ATOM 84 CG LEU A 6 4.298 0.963 -6.794 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.897 0.978 -7.457 1.00 0.00 C ATOM 86 CD2 LEU A 6 5.321 1.646 -7.746 1.00 0.00 C ATOM 0 H LEU A 6 5.150 -0.453 -3.534 1.00 0.00 H new ATOM 0 HA LEU A 6 6.155 2.071 -4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.383 1.133 -4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.023 2.643 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 6 4.640 -0.061 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.963 0.547 -8.456 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.203 0.393 -6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.539 2.005 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.292 1.159 -8.721 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.065 2.700 -7.859 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.323 1.559 -7.326 1.00 0.00 H new ATOM 98 N LYS A 7 4.246 2.324 -2.231 1.00 0.00 N ATOM 99 CA LYS A 7 4.169 2.937 -0.877 1.00 0.00 C ATOM 100 C LYS A 7 3.411 1.914 0.027 1.00 0.00 C ATOM 101 O LYS A 7 2.176 1.928 0.092 1.00 0.00 O ATOM 102 CB LYS A 7 3.519 4.348 -1.018 1.00 0.00 C ATOM 103 CG LYS A 7 3.570 5.264 0.236 1.00 0.00 C ATOM 104 CD LYS A 7 2.886 6.650 0.123 1.00 0.00 C ATOM 105 CE LYS A 7 3.718 7.786 -0.511 1.00 0.00 C ATOM 106 NZ LYS A 7 2.957 9.046 -0.525 1.00 0.00 N ATOM 0 H LYS A 7 3.343 2.007 -2.583 1.00 0.00 H new ATOM 0 HA LYS A 7 5.132 3.121 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.009 4.869 -1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.475 4.216 -1.301 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.112 4.727 1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.616 5.423 0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.972 6.532 -0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.588 6.964 1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.643 7.921 0.049 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.998 7.514 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.535 9.796 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.086 8.919 -1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.712 9.314 0.449 1.00 0.00 H new ATOM 120 N ILE A 8 4.169 1.032 0.729 1.00 0.00 N ATOM 121 CA ILE A 8 3.672 0.148 1.854 1.00 0.00 C ATOM 122 C ILE A 8 2.829 -1.031 1.231 1.00 0.00 C ATOM 123 O ILE A 8 1.594 -0.966 1.221 1.00 0.00 O ATOM 124 CB ILE A 8 3.022 0.801 3.173 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.831 -0.208 4.390 1.00 0.00 C ATOM 126 CG2 ILE A 8 3.765 2.092 3.658 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.669 0.011 5.384 1.00 0.00 C ATOM 0 H ILE A 8 5.162 0.901 0.538 1.00 0.00 H new ATOM 0 HA ILE A 8 4.584 -0.214 2.329 1.00 0.00 H new ATOM 0 HB ILE A 8 2.024 1.084 2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.718 -1.208 3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.757 -0.206 4.965 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.275 2.480 4.551 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.802 1.850 3.890 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.736 2.846 2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.691 -0.768 6.146 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.775 0.987 5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.720 -0.031 4.849 1.00 0.00 H new ATOM 139 N LYS A 9 3.507 -2.099 0.721 1.00 0.00 N ATOM 140 CA LYS A 9 2.892 -3.369 0.195 1.00 0.00 C ATOM 141 C LYS A 9 2.121 -3.071 -1.127 1.00 0.00 C ATOM 142 O LYS A 9 0.940 -2.698 -1.097 1.00 0.00 O ATOM 143 CB LYS A 9 2.023 -4.255 1.151 1.00 0.00 C ATOM 144 CG LYS A 9 2.695 -4.834 2.419 1.00 0.00 C ATOM 145 CD LYS A 9 1.741 -5.695 3.279 1.00 0.00 C ATOM 146 CE LYS A 9 2.404 -6.268 4.540 1.00 0.00 C ATOM 147 NZ LYS A 9 1.437 -7.074 5.304 1.00 0.00 N ATOM 0 H LYS A 9 4.525 -2.107 0.660 1.00 0.00 H new ATOM 0 HA LYS A 9 3.763 -4.006 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.166 -3.661 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.633 -5.090 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.552 -5.439 2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.078 -4.013 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.883 -5.090 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.360 -6.517 2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.260 -6.882 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.782 -5.456 5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.898 -7.456 6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.633 -6.477 5.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.096 -7.859 4.713 1.00 0.00 H new ATOM 161 N ARG A 10 2.811 -3.193 -2.294 1.00 0.00 N ATOM 162 CA ARG A 10 2.220 -3.037 -3.680 1.00 0.00 C ATOM 163 C ARG A 10 1.705 -1.530 -3.900 1.00 0.00 C ATOM 164 O ARG A 10 2.523 -0.705 -3.467 1.00 0.00 O ATOM 165 CB ARG A 10 1.341 -4.292 -4.055 1.00 0.00 C ATOM 166 CG ARG A 10 2.078 -5.633 -4.351 1.00 0.00 C ATOM 167 CD ARG A 10 1.204 -6.817 -4.814 1.00 0.00 C ATOM 168 NE ARG A 10 0.808 -6.718 -6.253 1.00 0.00 N ATOM 169 CZ ARG A 10 -0.432 -6.466 -6.741 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.550 -6.316 -6.017 1.00 0.00 N ATOM 171 NH2 ARG A 10 -0.544 -6.360 -8.052 1.00 0.00 N ATOM 0 H ARG A 10 3.808 -3.405 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 10 2.949 -3.095 -4.488 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.642 -4.467 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.748 -4.035 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.830 -5.446 -5.117 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.610 -5.935 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.748 -7.748 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.306 -6.863 -4.197 1.00 0.00 H new ATOM 0 HE ARG A 10 1.549 -6.855 -6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.513 -6.390 -5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.438 -6.128 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.279 -6.467 -8.645 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.454 -6.171 -8.472 1.00 0.00 H new ATOM 185 N PRO A 11 0.508 -1.020 -4.415 1.00 0.00 N ATOM 186 CA PRO A 11 0.136 0.433 -4.295 1.00 0.00 C ATOM 187 C PRO A 11 -0.035 0.963 -2.816 1.00 0.00 C ATOM 188 O PRO A 11 0.598 0.399 -1.916 1.00 0.00 O ATOM 189 CB PRO A 11 -1.021 0.609 -5.311 1.00 0.00 C ATOM 190 CG PRO A 11 -0.795 -0.456 -6.362 1.00 0.00 C ATOM 191 CD PRO A 11 -0.260 -1.615 -5.541 1.00 0.00 C ATOM 0 HA PRO A 11 0.941 1.118 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.990 0.486 -4.828 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.009 1.606 -5.752 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.717 -0.717 -6.881 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.083 -0.133 -7.121 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.076 -2.235 -5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.378 -2.258 -6.148 1.00 0.00 H new ATOM 199 N VAL A 12 -0.792 2.067 -2.577 1.00 0.00 N ATOM 200 CA VAL A 12 -0.710 2.943 -1.361 1.00 0.00 C ATOM 201 C VAL A 12 -1.453 2.202 -0.197 1.00 0.00 C ATOM 202 O VAL A 12 -2.682 2.117 -0.227 1.00 0.00 O ATOM 203 CB VAL A 12 -1.237 4.415 -1.652 1.00 0.00 C ATOM 204 CG1 VAL A 12 -1.224 5.382 -0.424 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.513 5.166 -2.818 1.00 0.00 C ATOM 0 H VAL A 12 -1.498 2.387 -3.240 1.00 0.00 H new ATOM 0 HA VAL A 12 0.326 3.101 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.265 4.193 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.601 6.359 -0.726 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.857 4.977 0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.204 5.486 -0.053 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.946 6.159 -2.935 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.549 5.258 -2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.636 4.605 -3.744 1.00 0.00 H new ATOM 215 N LYS A 13 -0.712 1.717 0.835 1.00 0.00 N ATOM 216 CA LYS A 13 -1.266 1.217 2.147 1.00 0.00 C ATOM 217 C LYS A 13 -2.097 -0.101 1.963 1.00 0.00 C ATOM 218 O LYS A 13 -3.336 -0.085 1.947 1.00 0.00 O ATOM 219 CB LYS A 13 -2.024 2.282 3.028 1.00 0.00 C ATOM 220 CG LYS A 13 -1.213 3.489 3.587 1.00 0.00 C ATOM 221 CD LYS A 13 -2.015 4.687 4.169 1.00 0.00 C ATOM 222 CE LYS A 13 -2.633 4.580 5.584 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.642 4.657 6.677 1.00 0.00 N ATOM 0 H LYS A 13 0.305 1.657 0.789 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.379 0.987 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.846 2.680 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.467 1.758 3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.551 3.116 4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.578 3.867 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.354 5.553 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.827 4.904 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.364 5.379 5.712 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.174 3.637 5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.128 4.578 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.958 3.880 6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.141 5.567 6.628 1.00 0.00 H new ATOM 237 N VAL A 14 -1.392 -1.257 1.823 1.00 0.00 N ATOM 238 CA VAL A 14 -1.979 -2.648 1.895 1.00 0.00 C ATOM 239 C VAL A 14 -2.712 -2.928 0.530 1.00 0.00 C ATOM 240 O VAL A 14 -3.940 -2.798 0.471 1.00 0.00 O ATOM 241 CB VAL A 14 -2.748 -3.112 3.223 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.146 -4.620 3.273 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.011 -2.775 4.554 1.00 0.00 C ATOM 0 H VAL A 14 -0.386 -1.262 1.654 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.139 -3.331 2.025 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.655 -2.513 3.148 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.660 -4.830 4.211 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.807 -4.850 2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.249 -5.235 3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.605 -3.126 5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.038 -3.267 4.566 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.873 -1.696 4.631 1.00 0.00 H new ATOM 253 N GLN A 15 -1.966 -3.334 -0.539 1.00 0.00 N ATOM 254 CA GLN A 15 -2.534 -3.866 -1.835 1.00 0.00 C ATOM 255 C GLN A 15 -3.034 -2.635 -2.746 1.00 0.00 C ATOM 256 O GLN A 15 -2.205 -1.716 -2.805 1.00 0.00 O ATOM 257 CB GLN A 15 -3.414 -5.177 -1.704 1.00 0.00 C ATOM 258 CG GLN A 15 -2.991 -6.384 -0.835 1.00 0.00 C ATOM 259 CD GLN A 15 -1.778 -7.162 -1.365 1.00 0.00 C ATOM 260 OE1 GLN A 15 -1.915 -8.048 -2.208 1.00 0.00 O ATOM 261 NE2 GLN A 15 -0.581 -6.854 -0.890 1.00 0.00 N ATOM 0 H GLN A 15 -0.946 -3.305 -0.535 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.750 -4.328 -2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.392 -4.860 -1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.558 -5.557 -2.715 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.767 -6.029 0.171 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.836 -7.068 -0.751 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.484 -6.117 -0.192 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.244 -7.354 -1.223 1.00 0.00 H new ATOM 270 N PRO A 16 -4.268 -2.442 -3.370 1.00 0.00 N ATOM 271 CA PRO A 16 -4.740 -1.079 -3.816 1.00 0.00 C ATOM 272 C PRO A 16 -5.017 -0.057 -2.642 1.00 0.00 C ATOM 273 O PRO A 16 -4.701 -0.356 -1.485 1.00 0.00 O ATOM 274 CB PRO A 16 -5.938 -1.389 -4.766 1.00 0.00 C ATOM 275 CG PRO A 16 -6.229 -2.877 -4.613 1.00 0.00 C ATOM 276 CD PRO A 16 -4.847 -3.427 -4.330 1.00 0.00 C ATOM 0 HA PRO A 16 -3.966 -0.520 -4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.810 -0.792 -4.499 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.689 -1.145 -5.799 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.925 -3.077 -3.798 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.664 -3.305 -5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.894 -4.427 -3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.250 -3.499 -5.239 1.00 0.00 H new ATOM 284 N ILE A 17 -5.516 1.172 -2.955 1.00 0.00 N ATOM 285 CA ILE A 17 -5.408 2.417 -2.120 1.00 0.00 C ATOM 286 C ILE A 17 -6.319 2.235 -0.856 1.00 0.00 C ATOM 287 O ILE A 17 -7.547 2.221 -0.988 1.00 0.00 O ATOM 288 CB ILE A 17 -5.729 3.763 -2.927 1.00 0.00 C ATOM 289 CG1 ILE A 17 -5.573 5.108 -2.082 1.00 0.00 C ATOM 290 CG2 ILE A 17 -4.876 3.897 -4.247 1.00 0.00 C ATOM 291 CD1 ILE A 17 -6.400 6.359 -2.465 1.00 0.00 C ATOM 0 H ILE A 17 -6.023 1.335 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.370 2.544 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.785 3.653 -3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.807 4.869 -1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.521 5.392 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.134 4.827 -4.754 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.815 3.903 -3.996 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.089 3.054 -4.905 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.163 7.175 -1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.157 6.658 -3.485 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.463 6.127 -2.399 1.00 0.00 H new ATOM 303 N ALA A 18 -5.687 2.155 0.344 1.00 0.00 N ATOM 304 CA ALA A 18 -6.339 2.284 1.689 1.00 0.00 C ATOM 305 C ALA A 18 -7.189 1.036 2.086 1.00 0.00 C ATOM 306 O ALA A 18 -8.425 1.103 2.135 1.00 0.00 O ATOM 307 CB ALA A 18 -6.987 3.659 2.008 1.00 0.00 C ATOM 0 H ALA A 18 -4.682 1.995 0.413 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.500 2.284 2.385 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.426 3.632 3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.226 4.438 1.967 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.765 3.873 1.275 1.00 0.00 H new