USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=1 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= -0.0158 K(o=-0.016,f=-0.61) 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 :FLIP amide:sc= -0.348 F(o=-5.2!,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.114 0.285 -2.714 1.00 0.00 N ATOM 2 CA PRO A 1 10.756 1.689 -2.417 1.00 0.00 C ATOM 3 C PRO A 1 10.568 1.868 -0.873 1.00 0.00 C ATOM 4 O PRO A 1 11.517 1.509 -0.163 1.00 0.00 O ATOM 5 CB PRO A 1 9.609 1.881 -3.435 1.00 0.00 C ATOM 6 CG PRO A 1 10.009 1.090 -4.675 1.00 0.00 C ATOM 7 CD PRO A 1 10.988 0.038 -4.162 1.00 0.00 C ATOM 0 H2 PRO A 1 10.504 -0.348 -2.197 1.00 0.00 H new ATOM 0 H3 PRO A 1 12.069 0.095 -2.409 1.00 0.00 H new ATOM 0 HA PRO A 1 11.466 2.503 -2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.664 1.520 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.471 2.936 -3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.142 0.628 -5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.474 1.733 -5.422 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.619 -0.969 -4.357 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.954 0.126 -4.660 1.00 0.00 H new ATOM 16 N GLN A 2 9.509 2.550 -0.353 1.00 0.00 N ATOM 17 CA GLN A 2 9.346 2.844 1.099 1.00 0.00 C ATOM 18 C GLN A 2 8.488 1.706 1.744 1.00 0.00 C ATOM 19 O GLN A 2 7.288 1.876 1.996 1.00 0.00 O ATOM 20 CB GLN A 2 8.800 4.299 1.247 1.00 0.00 C ATOM 21 CG GLN A 2 8.851 4.902 2.671 1.00 0.00 C ATOM 22 CD GLN A 2 8.199 6.283 2.775 1.00 0.00 C ATOM 23 OE1 GLN A 2 6.999 6.387 3.022 1.00 0.00 O ATOM 24 NE2 GLN A 2 8.956 7.362 2.627 1.00 0.00 N ATOM 0 H GLN A 2 8.747 2.910 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 2 10.284 2.835 1.654 1.00 0.00 H new ATOM 0 HB2 GLN A 2 9.366 4.948 0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.765 4.314 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 2 8.354 4.222 3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.891 4.976 2.988 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.950 7.263 2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.544 8.291 2.718 1.00 0.00 H new ATOM 33 N ASN A 3 9.129 0.537 2.031 1.00 0.00 N ATOM 34 CA ASN A 3 8.580 -0.595 2.849 1.00 0.00 C ATOM 35 C ASN A 3 7.538 -1.411 2.036 1.00 0.00 C ATOM 36 O ASN A 3 6.404 -0.948 1.871 1.00 0.00 O ATOM 37 CB ASN A 3 8.073 -0.250 4.288 1.00 0.00 C ATOM 38 CG ASN A 3 8.025 -1.420 5.287 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.997 -1.691 5.990 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.908 -2.127 5.368 1.00 0.00 N ATOM 0 H ASN A 3 10.072 0.346 1.691 1.00 0.00 H new ATOM 0 HA ASN A 3 9.451 -1.217 3.055 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.715 0.528 4.701 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.072 0.173 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.845 -2.909 6.020 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.110 -1.890 4.778 1.00 0.00 H new ATOM 47 N ALA A 4 7.922 -2.620 1.538 1.00 0.00 N ATOM 48 CA ALA A 4 7.000 -3.649 0.954 1.00 0.00 C ATOM 49 C ALA A 4 6.301 -3.188 -0.363 1.00 0.00 C ATOM 50 O ALA A 4 5.145 -2.751 -0.337 1.00 0.00 O ATOM 51 CB ALA A 4 6.055 -4.340 1.970 1.00 0.00 C ATOM 0 H ALA A 4 8.898 -2.916 1.529 1.00 0.00 H new ATOM 0 HA ALA A 4 7.667 -4.456 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.430 -5.066 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.648 -4.850 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.422 -3.591 2.446 1.00 0.00 H new ATOM 57 N LYS A 5 7.031 -3.225 -1.511 1.00 0.00 N ATOM 58 CA LYS A 5 6.545 -2.824 -2.873 1.00 0.00 C ATOM 59 C LYS A 5 6.691 -1.274 -3.035 1.00 0.00 C ATOM 60 O LYS A 5 7.774 -0.862 -3.469 1.00 0.00 O ATOM 61 CB LYS A 5 5.221 -3.520 -3.419 1.00 0.00 C ATOM 62 CG LYS A 5 5.352 -4.645 -4.490 1.00 0.00 C ATOM 63 CD LYS A 5 5.291 -4.250 -5.989 1.00 0.00 C ATOM 64 CE LYS A 5 6.595 -3.713 -6.611 1.00 0.00 C ATOM 65 NZ LYS A 5 6.403 -3.405 -8.037 1.00 0.00 N ATOM 0 H LYS A 5 8.000 -3.542 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 5 7.207 -3.280 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.691 -3.939 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.585 -2.739 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.300 -5.156 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.561 -5.372 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.975 -5.123 -6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.517 -3.492 -6.111 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.915 -2.816 -6.080 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.389 -4.451 -6.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.293 -3.045 -8.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.120 -4.268 -8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.660 -2.684 -8.140 1.00 0.00 H new ATOM 79 N LEU A 6 5.659 -0.432 -2.744 1.00 0.00 N ATOM 80 CA LEU A 6 5.595 0.979 -3.237 1.00 0.00 C ATOM 81 C LEU A 6 5.701 1.910 -1.994 1.00 0.00 C ATOM 82 O LEU A 6 6.841 2.184 -1.603 1.00 0.00 O ATOM 83 CB LEU A 6 4.509 1.240 -4.349 1.00 0.00 C ATOM 84 CG LEU A 6 4.335 0.240 -5.561 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.939 0.310 -6.216 1.00 0.00 C ATOM 86 CD2 LEU A 6 5.445 0.312 -6.637 1.00 0.00 C ATOM 0 H LEU A 6 4.860 -0.704 -2.171 1.00 0.00 H new ATOM 0 HA LEU A 6 6.449 1.244 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.544 1.304 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.714 2.223 -4.772 1.00 0.00 H new ATOM 0 HG LEU A 6 4.439 -0.735 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.888 -0.401 -7.040 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.177 0.064 -5.476 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.765 1.317 -6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.235 -0.411 -7.425 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.474 1.315 -7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.409 0.083 -6.182 1.00 0.00 H new ATOM 98 N LYS A 7 4.583 2.390 -1.380 1.00 0.00 N ATOM 99 CA LYS A 7 4.605 3.355 -0.250 1.00 0.00 C ATOM 100 C LYS A 7 3.747 2.722 0.889 1.00 0.00 C ATOM 101 O LYS A 7 2.540 2.978 0.993 1.00 0.00 O ATOM 102 CB LYS A 7 4.082 4.721 -0.805 1.00 0.00 C ATOM 103 CG LYS A 7 4.208 5.987 0.083 1.00 0.00 C ATOM 104 CD LYS A 7 5.571 6.730 0.047 1.00 0.00 C ATOM 105 CE LYS A 7 5.647 8.054 0.837 1.00 0.00 C ATOM 106 NZ LYS A 7 5.033 9.204 0.139 1.00 0.00 N ATOM 0 H LYS A 7 3.641 2.116 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 7 5.590 3.554 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.607 4.920 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.028 4.595 -1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.429 6.690 -0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.003 5.701 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.338 6.057 0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.821 6.937 -0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.154 7.920 1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.692 8.283 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.122 10.056 0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.518 9.359 -0.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.027 9.007 -0.035 1.00 0.00 H new ATOM 120 N ILE A 8 4.378 1.870 1.747 1.00 0.00 N ATOM 121 CA ILE A 8 3.769 1.275 3.000 1.00 0.00 C ATOM 122 C ILE A 8 2.757 0.155 2.542 1.00 0.00 C ATOM 123 O ILE A 8 1.552 0.429 2.483 1.00 0.00 O ATOM 124 CB ILE A 8 3.214 2.273 4.139 1.00 0.00 C ATOM 125 CG1 ILE A 8 4.100 3.554 4.452 1.00 0.00 C ATOM 126 CG2 ILE A 8 2.850 1.528 5.474 1.00 0.00 C ATOM 127 CD1 ILE A 8 3.395 4.856 4.908 1.00 0.00 C ATOM 0 H ILE A 8 5.340 1.565 1.596 1.00 0.00 H new ATOM 0 HA ILE A 8 4.590 0.851 3.578 1.00 0.00 H new ATOM 0 HB ILE A 8 2.306 2.661 3.678 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.817 3.278 5.226 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.673 3.786 3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.482 2.249 6.204 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.078 0.785 5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.738 1.033 5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.140 5.632 5.080 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.701 5.184 4.134 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.847 4.669 5.831 1.00 0.00 H new ATOM 139 N LYS A 9 3.230 -1.088 2.214 1.00 0.00 N ATOM 140 CA LYS A 9 2.373 -2.272 1.866 1.00 0.00 C ATOM 141 C LYS A 9 1.682 -2.063 0.481 1.00 0.00 C ATOM 142 O LYS A 9 0.630 -1.419 0.429 1.00 0.00 O ATOM 143 CB LYS A 9 1.366 -2.776 2.965 1.00 0.00 C ATOM 144 CG LYS A 9 0.798 -4.228 2.914 1.00 0.00 C ATOM 145 CD LYS A 9 1.709 -5.439 3.252 1.00 0.00 C ATOM 146 CE LYS A 9 2.054 -5.715 4.735 1.00 0.00 C ATOM 147 NZ LYS A 9 0.950 -6.331 5.498 1.00 0.00 N ATOM 0 H LYS A 9 4.227 -1.299 2.183 1.00 0.00 H new ATOM 0 HA LYS A 9 3.078 -3.101 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.858 -2.657 3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.514 -2.097 2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.053 -4.265 3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.410 -4.387 1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.233 -6.334 2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.647 -5.308 2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.924 -6.370 4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.335 -4.777 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.252 -6.487 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.124 -5.699 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.695 -7.242 5.066 1.00 0.00 H new ATOM 161 N ARG A 10 2.288 -2.558 -0.624 1.00 0.00 N ATOM 162 CA ARG A 10 1.633 -2.694 -1.978 1.00 0.00 C ATOM 163 C ARG A 10 1.453 -1.283 -2.677 1.00 0.00 C ATOM 164 O ARG A 10 2.486 -0.599 -2.634 1.00 0.00 O ATOM 165 CB ARG A 10 0.475 -3.793 -1.962 1.00 0.00 C ATOM 166 CG ARG A 10 0.873 -5.301 -2.007 1.00 0.00 C ATOM 167 CD ARG A 10 1.593 -5.796 -3.304 1.00 0.00 C ATOM 168 NE ARG A 10 2.114 -7.195 -3.423 1.00 0.00 N ATOM 169 CZ ARG A 10 2.936 -7.884 -2.574 1.00 0.00 C ATOM 170 NH1 ARG A 10 3.287 -7.517 -1.333 1.00 0.00 N ATOM 171 NH2 ARG A 10 3.420 -9.031 -3.010 1.00 0.00 N ATOM 0 H ARG A 10 3.255 -2.882 -0.617 1.00 0.00 H new ATOM 0 HA ARG A 10 2.280 -3.160 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.119 -3.635 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.178 -3.598 -2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.523 -5.508 -1.157 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.030 -5.896 -1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.898 -5.645 -4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.438 -5.128 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 10 1.814 -7.706 -4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.931 -6.646 -0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.910 -8.109 -0.783 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.176 -9.366 -3.942 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.038 -9.583 -2.415 1.00 0.00 H new ATOM 185 N PRO A 11 0.305 -0.703 -3.205 1.00 0.00 N ATOM 186 CA PRO A 11 0.146 0.786 -3.283 1.00 0.00 C ATOM 187 C PRO A 11 -0.038 1.437 -1.853 1.00 0.00 C ATOM 188 O PRO A 11 0.487 0.882 -0.880 1.00 0.00 O ATOM 189 CB PRO A 11 -0.898 0.992 -4.411 1.00 0.00 C ATOM 190 CG PRO A 11 -0.853 -0.278 -5.245 1.00 0.00 C ATOM 191 CD PRO A 11 -0.579 -1.357 -4.210 1.00 0.00 C ATOM 0 HA PRO A 11 1.024 1.362 -3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.894 1.155 -3.999 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.656 1.867 -5.015 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.793 -0.450 -5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.070 -0.236 -6.002 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.503 -1.711 -3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.094 -2.223 -4.660 1.00 0.00 H new ATOM 199 N VAL A 12 -0.670 2.626 -1.724 1.00 0.00 N ATOM 200 CA VAL A 12 -0.451 3.595 -0.599 1.00 0.00 C ATOM 201 C VAL A 12 -1.220 3.069 0.673 1.00 0.00 C ATOM 202 O VAL A 12 -2.429 3.288 0.784 1.00 0.00 O ATOM 203 CB VAL A 12 -0.864 5.060 -1.063 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.738 6.162 0.039 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.116 5.609 -2.325 1.00 0.00 C ATOM 0 H VAL A 12 -1.358 2.954 -2.402 1.00 0.00 H new ATOM 0 HA VAL A 12 0.601 3.664 -0.323 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.912 4.887 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.041 7.125 -0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.381 5.909 0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.297 6.222 0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.474 6.613 -2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.955 5.642 -2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.308 4.954 -3.175 1.00 0.00 H new ATOM 215 N LYS A 13 -0.516 2.481 1.679 1.00 0.00 N ATOM 216 CA LYS A 13 -1.021 2.312 3.088 1.00 0.00 C ATOM 217 C LYS A 13 -1.905 1.029 3.192 1.00 0.00 C ATOM 218 O LYS A 13 -3.136 1.125 3.122 1.00 0.00 O ATOM 219 CB LYS A 13 -1.652 3.580 3.781 1.00 0.00 C ATOM 220 CG LYS A 13 -1.628 3.641 5.328 1.00 0.00 C ATOM 221 CD LYS A 13 -2.275 4.914 5.923 1.00 0.00 C ATOM 222 CE LYS A 13 -2.265 5.014 7.463 1.00 0.00 C ATOM 223 NZ LYS A 13 -0.970 5.451 8.028 1.00 0.00 N ATOM 0 H LYS A 13 0.423 2.106 1.544 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.127 2.178 3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.135 4.462 3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.690 3.657 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.144 2.766 5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.594 3.580 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.759 5.785 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.308 4.968 5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.041 5.712 7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.523 4.041 7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.040 5.494 9.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.228 4.774 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.730 6.393 7.658 1.00 0.00 H new ATOM 237 N VAL A 14 -1.304 -0.179 3.340 1.00 0.00 N ATOM 238 CA VAL A 14 -2.022 -1.433 3.796 1.00 0.00 C ATOM 239 C VAL A 14 -2.735 -2.038 2.526 1.00 0.00 C ATOM 240 O VAL A 14 -3.924 -1.771 2.335 1.00 0.00 O ATOM 241 CB VAL A 14 -2.905 -1.458 5.145 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.063 -2.891 5.747 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.397 -0.526 6.287 1.00 0.00 C ATOM 0 H VAL A 14 -0.313 -0.328 3.152 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.237 -2.073 4.199 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.866 -1.080 4.795 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.667 -2.841 6.653 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.553 -3.539 5.020 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.080 -3.295 5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.057 -0.615 7.150 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.386 -0.818 6.572 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.392 0.507 5.939 1.00 0.00 H new ATOM 253 N GLN A 15 -2.017 -2.804 1.666 1.00 0.00 N ATOM 254 CA GLN A 15 -2.559 -3.353 0.373 1.00 0.00 C ATOM 255 C GLN A 15 -2.517 -2.317 -0.830 1.00 0.00 C ATOM 256 O GLN A 15 -1.601 -1.488 -0.812 1.00 0.00 O ATOM 257 CB GLN A 15 -4.069 -3.466 0.071 1.00 0.00 C ATOM 258 CG GLN A 15 -4.873 -2.124 0.054 1.00 0.00 C ATOM 259 CD GLN A 15 -6.370 -2.153 -0.280 1.00 0.00 C ATOM 260 OE1 GLN A 15 -6.772 -1.903 -1.500 1.00 0.00 O flip ATOM 261 NE2 GLN A 15 -7.201 -2.429 0.570 1.00 0.00 N flip ATOM 0 H GLN A 15 -1.046 -3.065 1.839 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.982 -4.273 0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.189 -3.949 -0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.518 -4.125 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.765 -1.664 1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.390 -1.461 -0.663 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.906 -2.627 1.526 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.190 -2.462 0.324 1.00 0.00 H new ATOM 270 N PRO A 16 -3.529 -2.193 -1.772 1.00 0.00 N ATOM 271 CA PRO A 16 -3.877 -0.873 -2.405 1.00 0.00 C ATOM 272 C PRO A 16 -4.529 0.172 -1.428 1.00 0.00 C ATOM 273 O PRO A 16 -4.468 -0.041 -0.211 1.00 0.00 O ATOM 274 CB PRO A 16 -4.603 -1.238 -3.727 1.00 0.00 C ATOM 275 CG PRO A 16 -4.778 -2.746 -3.761 1.00 0.00 C ATOM 276 CD PRO A 16 -3.745 -3.262 -2.779 1.00 0.00 C ATOM 0 HA PRO A 16 -3.004 -0.273 -2.660 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.571 -0.740 -3.781 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.023 -0.901 -4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.787 -3.037 -3.467 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.610 -3.144 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.092 -4.178 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.813 -3.503 -3.291 1.00 0.00 H new ATOM 284 N ILE A 17 -5.035 1.349 -1.906 1.00 0.00 N ATOM 285 CA ILE A 17 -4.942 2.663 -1.176 1.00 0.00 C ATOM 286 C ILE A 17 -5.879 2.553 0.086 1.00 0.00 C ATOM 287 O ILE A 17 -7.102 2.620 -0.061 1.00 0.00 O ATOM 288 CB ILE A 17 -5.212 3.896 -2.160 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.218 4.014 -3.403 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.264 5.277 -1.410 1.00 0.00 C ATOM 291 CD1 ILE A 17 -4.702 4.680 -4.714 1.00 0.00 C ATOM 0 H ILE A 17 -5.517 1.419 -2.802 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.936 2.873 -0.812 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.196 3.660 -2.566 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.338 4.562 -3.065 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.889 3.005 -3.653 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.450 6.075 -2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.066 5.260 -0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.313 5.455 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.895 4.671 -5.446 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.556 4.129 -5.108 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.997 5.710 -4.512 1.00 0.00 H new ATOM 303 N ALA A 18 -5.268 2.415 1.294 1.00 0.00 N ATOM 304 CA ALA A 18 -5.957 2.426 2.626 1.00 0.00 C ATOM 305 C ALA A 18 -6.792 1.131 2.914 1.00 0.00 C ATOM 306 O ALA A 18 -8.024 1.221 3.023 1.00 0.00 O ATOM 307 CB ALA A 18 -6.602 3.776 3.040 1.00 0.00 C ATOM 0 H ALA A 18 -4.259 2.290 1.377 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.146 2.366 3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.071 3.670 4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.833 4.547 3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.355 4.060 2.305 1.00 0.00 H new