USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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 10 ASN :FLIP amide:sc= 0.41 F(o=-0.17,f=0.41) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.0487 K(o=-0.049,f=-1.5!) USER MOD Single : A 17 GLN : amide:sc= -3.06 X(o=-3.1,f=-2.9) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 20 SER OG : rot -160:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.587 -3.485 -4.382 1.00 21.02 N ATOM 33 CA GLY A 3 6.873 -3.098 -4.932 1.00 61.42 C ATOM 34 C GLY A 3 7.979 -3.127 -3.896 1.00 43.13 C ATOM 35 O GLY A 3 9.161 -3.186 -4.240 1.00 53.11 O ATOM 0 HA2 GLY A 3 7.130 -3.768 -5.752 1.00 61.42 H new ATOM 0 HA3 GLY A 3 6.798 -2.095 -5.351 1.00 61.42 H new ATOM 39 N LEU A 4 7.598 -3.083 -2.625 1.00 31.44 N ATOM 40 CA LEU A 4 8.567 -3.103 -1.534 1.00 52.02 C ATOM 41 C LEU A 4 9.434 -4.356 -1.598 1.00 74.43 C ATOM 42 O LEU A 4 10.648 -4.293 -1.410 1.00 61.52 O ATOM 43 CB LEU A 4 7.848 -3.035 -0.186 1.00 11.43 C ATOM 44 CG LEU A 4 6.862 -1.879 -0.008 1.00 62.14 C ATOM 45 CD1 LEU A 4 5.750 -2.269 0.952 1.00 32.24 C ATOM 46 CD2 LEU A 4 7.584 -0.634 0.486 1.00 53.45 C ATOM 0 H LEU A 4 6.625 -3.033 -2.324 1.00 31.44 H new ATOM 0 HA LEU A 4 9.213 -2.231 -1.639 1.00 52.02 H new ATOM 0 HB2 LEU A 4 7.310 -3.971 -0.036 1.00 11.43 H new ATOM 0 HB3 LEU A 4 8.599 -2.970 0.601 1.00 11.43 H new ATOM 0 HG LEU A 4 6.415 -1.655 -0.977 1.00 62.14 H new ATOM 0 HD11 LEU A 4 5.058 -1.434 1.066 1.00 32.24 H new ATOM 0 HD12 LEU A 4 5.215 -3.132 0.557 1.00 32.24 H new ATOM 0 HD13 LEU A 4 6.178 -2.520 1.922 1.00 32.24 H new ATOM 0 HD21 LEU A 4 6.867 0.178 0.607 1.00 53.45 H new ATOM 0 HD22 LEU A 4 8.059 -0.845 1.444 1.00 53.45 H new ATOM 0 HD23 LEU A 4 8.344 -0.342 -0.239 1.00 53.45 H new ATOM 58 N ALA A 5 8.801 -5.494 -1.867 1.00 50.11 N ATOM 59 CA ALA A 5 9.515 -6.761 -1.960 1.00 72.35 C ATOM 60 C ALA A 5 9.438 -7.332 -3.373 1.00 2.24 C ATOM 61 O ALA A 5 10.313 -8.087 -3.795 1.00 4.24 O ATOM 62 CB ALA A 5 8.955 -7.757 -0.956 1.00 22.53 C ATOM 0 H ALA A 5 7.796 -5.564 -2.024 1.00 50.11 H new ATOM 0 HA ALA A 5 10.564 -6.577 -1.727 1.00 72.35 H new ATOM 0 HB1 ALA A 5 9.498 -8.699 -1.037 1.00 22.53 H new ATOM 0 HB2 ALA A 5 9.067 -7.359 0.053 1.00 22.53 H new ATOM 0 HB3 ALA A 5 7.899 -7.928 -1.164 1.00 22.53 H new ATOM 68 N GLU A 6 8.386 -6.966 -4.097 1.00 54.15 N ATOM 69 CA GLU A 6 8.195 -7.444 -5.462 1.00 43.40 C ATOM 70 C GLU A 6 9.433 -7.171 -6.311 1.00 65.34 C ATOM 71 O GLU A 6 9.903 -8.044 -7.041 1.00 21.13 O ATOM 72 CB GLU A 6 6.973 -6.775 -6.094 1.00 74.32 C ATOM 73 CG GLU A 6 5.667 -7.496 -5.804 1.00 12.04 C ATOM 74 CD GLU A 6 5.235 -8.402 -6.940 1.00 63.31 C ATOM 75 OE1 GLU A 6 5.622 -9.590 -6.930 1.00 53.03 O ATOM 76 OE2 GLU A 6 4.512 -7.925 -7.839 1.00 0.42 O ATOM 0 H GLU A 6 7.653 -6.341 -3.762 1.00 54.15 H new ATOM 0 HA GLU A 6 8.031 -8.521 -5.423 1.00 43.40 H new ATOM 0 HB2 GLU A 6 6.901 -5.750 -5.730 1.00 74.32 H new ATOM 0 HB3 GLU A 6 7.116 -6.720 -7.173 1.00 74.32 H new ATOM 0 HG2 GLU A 6 5.777 -8.087 -4.895 1.00 12.04 H new ATOM 0 HG3 GLU A 6 4.885 -6.761 -5.613 1.00 12.04 H new ATOM 83 N ALA A 7 9.956 -5.954 -6.211 1.00 44.41 N ATOM 84 CA ALA A 7 11.140 -5.566 -6.968 1.00 41.21 C ATOM 85 C ALA A 7 12.270 -6.571 -6.774 1.00 31.43 C ATOM 86 O ALA A 7 12.816 -7.101 -7.742 1.00 55.13 O ATOM 87 CB ALA A 7 11.595 -4.173 -6.560 1.00 12.54 C ATOM 0 H ALA A 7 9.578 -5.219 -5.613 1.00 44.41 H new ATOM 0 HA ALA A 7 10.876 -5.555 -8.026 1.00 41.21 H new ATOM 0 HB1 ALA A 7 12.480 -3.897 -7.133 1.00 12.54 H new ATOM 0 HB2 ALA A 7 10.797 -3.457 -6.757 1.00 12.54 H new ATOM 0 HB3 ALA A 7 11.835 -4.165 -5.497 1.00 12.54 H new ATOM 93 N ILE A 8 12.616 -6.829 -5.517 1.00 63.21 N ATOM 94 CA ILE A 8 13.681 -7.772 -5.197 1.00 2.31 C ATOM 95 C ILE A 8 13.355 -9.167 -5.718 1.00 21.33 C ATOM 96 O ILE A 8 14.237 -9.889 -6.182 1.00 30.45 O ATOM 97 CB ILE A 8 13.928 -7.847 -3.679 1.00 22.34 C ATOM 98 CG1 ILE A 8 14.338 -6.476 -3.137 1.00 54.15 C ATOM 99 CG2 ILE A 8 14.995 -8.886 -3.367 1.00 3.13 C ATOM 100 CD1 ILE A 8 13.198 -5.714 -2.499 1.00 11.43 C ATOM 0 H ILE A 8 12.175 -6.399 -4.704 1.00 63.21 H new ATOM 0 HA ILE A 8 14.584 -7.407 -5.686 1.00 2.31 H new ATOM 0 HB ILE A 8 13.001 -8.147 -3.190 1.00 22.34 H new ATOM 0 HG12 ILE A 8 15.133 -6.607 -2.403 1.00 54.15 H new ATOM 0 HG13 ILE A 8 14.752 -5.881 -3.951 1.00 54.15 H new ATOM 0 HG21 ILE A 8 15.159 -8.927 -2.290 1.00 3.13 H new ATOM 0 HG22 ILE A 8 14.667 -9.863 -3.722 1.00 3.13 H new ATOM 0 HG23 ILE A 8 15.925 -8.613 -3.865 1.00 3.13 H new ATOM 0 HD11 ILE A 8 13.561 -4.752 -2.137 1.00 11.43 H new ATOM 0 HD12 ILE A 8 12.412 -5.551 -3.236 1.00 11.43 H new ATOM 0 HD13 ILE A 8 12.799 -6.289 -1.663 1.00 11.43 H new ATOM 112 N ALA A 9 12.082 -9.540 -5.639 1.00 52.42 N ATOM 113 CA ALA A 9 11.638 -10.847 -6.106 1.00 60.22 C ATOM 114 C ALA A 9 11.496 -10.869 -7.624 1.00 43.23 C ATOM 115 O ALA A 9 11.160 -11.896 -8.211 1.00 21.50 O ATOM 116 CB ALA A 9 10.320 -11.224 -5.446 1.00 22.23 C ATOM 0 H ALA A 9 11.340 -8.955 -5.256 1.00 52.42 H new ATOM 0 HA ALA A 9 12.395 -11.580 -5.827 1.00 60.22 H new ATOM 0 HB1 ALA A 9 10.000 -12.203 -5.804 1.00 22.23 H new ATOM 0 HB2 ALA A 9 10.451 -11.259 -4.365 1.00 22.23 H new ATOM 0 HB3 ALA A 9 9.562 -10.481 -5.696 1.00 22.23 H new ATOM 122 N ASN A 10 11.754 -9.727 -8.254 1.00 64.45 N ATOM 123 CA ASN A 10 11.654 -9.616 -9.705 1.00 41.41 C ATOM 124 C ASN A 10 12.936 -10.098 -10.378 1.00 34.22 C ATOM 125 O ASN A 10 12.975 -10.300 -11.592 1.00 61.40 O ATOM 126 CB ASN A 10 11.368 -8.167 -10.107 1.00 71.43 C ATOM 127 CG ASN A 10 10.657 -8.068 -11.443 1.00 72.11 C ATOM 128 OD1 ASN A 10 9.918 -6.983 -11.640 1.00 43.34 O flip ATOM 129 ND2 ASN A 10 10.771 -8.957 -12.287 1.00 55.33 N flip ATOM 0 H ASN A 10 12.034 -8.866 -7.783 1.00 64.45 H new ATOM 0 HA ASN A 10 10.831 -10.249 -10.037 1.00 41.41 H new ATOM 0 HB2 ASN A 10 10.758 -7.693 -9.338 1.00 71.43 H new ATOM 0 HB3 ASN A 10 12.306 -7.614 -10.156 1.00 71.43 H new ATOM 0 HD21 ASN A 10 11.350 -9.774 -12.092 1.00 55.33 H new ATOM 0 HD22 ASN A 10 10.286 -8.877 -13.181 1.00 55.33 H new ATOM 136 N THR A 11 13.983 -10.282 -9.580 1.00 43.23 N ATOM 137 CA THR A 11 15.267 -10.740 -10.097 1.00 75.04 C ATOM 138 C THR A 11 15.641 -12.098 -9.515 1.00 31.02 C ATOM 139 O THR A 11 16.420 -12.845 -10.106 1.00 62.24 O ATOM 140 CB THR A 11 16.390 -9.733 -9.786 1.00 33.14 C ATOM 141 OG1 THR A 11 17.581 -10.093 -10.494 1.00 71.11 O ATOM 142 CG2 THR A 11 16.676 -9.687 -8.292 1.00 61.03 C ATOM 0 H THR A 11 13.967 -10.121 -8.573 1.00 43.23 H new ATOM 0 HA THR A 11 15.159 -10.829 -11.178 1.00 75.04 H new ATOM 0 HB THR A 11 16.062 -8.745 -10.108 1.00 33.14 H new ATOM 0 HG1 THR A 11 18.290 -9.447 -10.292 1.00 71.11 H new ATOM 0 HG21 THR A 11 17.472 -8.969 -8.096 1.00 61.03 H new ATOM 0 HG22 THR A 11 15.775 -9.384 -7.758 1.00 61.03 H new ATOM 0 HG23 THR A 11 16.986 -10.675 -7.950 1.00 61.03 H new ATOM 150 N VAL A 12 15.080 -12.413 -8.351 1.00 42.43 N ATOM 151 CA VAL A 12 15.354 -13.682 -7.689 1.00 60.43 C ATOM 152 C VAL A 12 14.943 -14.859 -8.567 1.00 20.53 C ATOM 153 O VAL A 12 15.404 -15.983 -8.369 1.00 71.33 O ATOM 154 CB VAL A 12 14.619 -13.781 -6.339 1.00 62.52 C ATOM 155 CG1 VAL A 12 14.969 -12.596 -5.453 1.00 14.13 C ATOM 156 CG2 VAL A 12 13.116 -13.871 -6.556 1.00 42.45 C ATOM 0 H VAL A 12 14.433 -11.806 -7.848 1.00 42.43 H new ATOM 0 HA VAL A 12 16.429 -13.722 -7.512 1.00 60.43 H new ATOM 0 HB VAL A 12 14.944 -14.690 -5.833 1.00 62.52 H new ATOM 0 HG11 VAL A 12 14.441 -12.683 -4.504 1.00 14.13 H new ATOM 0 HG12 VAL A 12 16.044 -12.583 -5.270 1.00 14.13 H new ATOM 0 HG13 VAL A 12 14.674 -11.671 -5.949 1.00 14.13 H new ATOM 0 HG21 VAL A 12 12.613 -13.940 -5.592 1.00 42.45 H new ATOM 0 HG22 VAL A 12 12.770 -12.981 -7.083 1.00 42.45 H new ATOM 0 HG23 VAL A 12 12.886 -14.756 -7.150 1.00 42.45 H new ATOM 166 N GLN A 13 14.074 -14.593 -9.536 1.00 53.30 N ATOM 167 CA GLN A 13 13.600 -15.631 -10.444 1.00 45.30 C ATOM 168 C GLN A 13 14.770 -16.400 -11.049 1.00 4.22 C ATOM 169 O GLN A 13 14.686 -17.608 -11.266 1.00 32.25 O ATOM 170 CB GLN A 13 12.750 -15.016 -11.556 1.00 55.34 C ATOM 171 CG GLN A 13 11.496 -14.321 -11.050 1.00 1.51 C ATOM 172 CD GLN A 13 10.353 -14.381 -12.044 1.00 2.40 C ATOM 173 OE1 GLN A 13 10.329 -13.637 -13.025 1.00 60.34 O ATOM 174 NE2 GLN A 13 9.398 -15.269 -11.795 1.00 13.51 N ATOM 0 H GLN A 13 13.684 -13.667 -9.713 1.00 53.30 H new ATOM 0 HA GLN A 13 12.988 -16.328 -9.871 1.00 45.30 H new ATOM 0 HB2 GLN A 13 13.355 -14.298 -12.109 1.00 55.34 H new ATOM 0 HB3 GLN A 13 12.463 -15.799 -12.258 1.00 55.34 H new ATOM 0 HG2 GLN A 13 11.182 -14.782 -10.114 1.00 1.51 H new ATOM 0 HG3 GLN A 13 11.727 -13.279 -10.830 1.00 1.51 H new ATOM 0 HE21 GLN A 13 9.459 -15.865 -10.970 1.00 13.51 H new ATOM 0 HE22 GLN A 13 8.604 -15.355 -12.429 1.00 13.51 H new ATOM 183 N ALA A 14 15.861 -15.691 -11.319 1.00 45.24 N ATOM 184 CA ALA A 14 17.049 -16.307 -11.898 1.00 21.24 C ATOM 185 C ALA A 14 18.296 -15.958 -11.093 1.00 2.33 C ATOM 186 O ALA A 14 19.412 -15.996 -11.611 1.00 33.22 O ATOM 187 CB ALA A 14 17.216 -15.875 -13.347 1.00 14.31 C ATOM 0 H ALA A 14 15.947 -14.689 -11.146 1.00 45.24 H new ATOM 0 HA ALA A 14 16.918 -17.389 -11.866 1.00 21.24 H new ATOM 0 HB1 ALA A 14 18.107 -16.343 -13.766 1.00 14.31 H new ATOM 0 HB2 ALA A 14 16.341 -16.181 -13.921 1.00 14.31 H new ATOM 0 HB3 ALA A 14 17.319 -14.791 -13.394 1.00 14.31 H new ATOM 193 N ALA A 15 18.099 -15.616 -9.824 1.00 22.25 N ATOM 194 CA ALA A 15 19.208 -15.261 -8.947 1.00 24.20 C ATOM 195 C ALA A 15 19.058 -15.916 -7.578 1.00 54.11 C ATOM 196 O ALA A 15 20.033 -16.393 -6.998 1.00 14.41 O ATOM 197 CB ALA A 15 19.305 -13.750 -8.803 1.00 54.54 C ATOM 0 H ALA A 15 17.181 -15.577 -9.380 1.00 22.25 H new ATOM 0 HA ALA A 15 20.128 -15.632 -9.399 1.00 24.20 H new ATOM 0 HB1 ALA A 15 20.138 -13.500 -8.145 1.00 54.54 H new ATOM 0 HB2 ALA A 15 19.469 -13.301 -9.783 1.00 54.54 H new ATOM 0 HB3 ALA A 15 18.378 -13.365 -8.378 1.00 54.54 H new ATOM 203 N GLN A 16 17.830 -15.935 -7.068 1.00 44.41 N ATOM 204 CA GLN A 16 17.554 -16.530 -5.766 1.00 73.02 C ATOM 205 C GLN A 16 18.339 -15.824 -4.666 1.00 45.44 C ATOM 206 O GLN A 16 18.778 -16.452 -3.703 1.00 40.14 O ATOM 207 CB GLN A 16 17.899 -18.020 -5.779 1.00 61.15 C ATOM 208 CG GLN A 16 17.317 -18.769 -6.968 1.00 5.13 C ATOM 209 CD GLN A 16 17.354 -20.273 -6.784 1.00 72.22 C ATOM 210 OE1 GLN A 16 17.489 -20.771 -5.666 1.00 13.31 O ATOM 211 NE2 GLN A 16 17.233 -21.007 -7.884 1.00 71.21 N ATOM 0 H GLN A 16 17.012 -15.546 -7.536 1.00 44.41 H new ATOM 0 HA GLN A 16 16.490 -16.412 -5.560 1.00 73.02 H new ATOM 0 HB2 GLN A 16 18.983 -18.133 -5.784 1.00 61.15 H new ATOM 0 HB3 GLN A 16 17.535 -18.477 -4.859 1.00 61.15 H new ATOM 0 HG2 GLN A 16 16.286 -18.451 -7.124 1.00 5.13 H new ATOM 0 HG3 GLN A 16 17.872 -18.503 -7.868 1.00 5.13 H new ATOM 0 HE21 GLN A 16 17.123 -20.553 -8.791 1.00 71.21 H new ATOM 0 HE22 GLN A 16 17.250 -22.025 -7.822 1.00 71.21 H new ATOM 220 N GLN A 17 18.513 -14.515 -4.818 1.00 3.43 N ATOM 221 CA GLN A 17 19.248 -13.724 -3.837 1.00 54.31 C ATOM 222 C GLN A 17 20.713 -14.144 -3.786 1.00 33.24 C ATOM 223 O GLN A 17 21.308 -14.227 -2.711 1.00 2.01 O ATOM 224 CB GLN A 17 18.613 -13.872 -2.453 1.00 43.31 C ATOM 225 CG GLN A 17 17.095 -13.808 -2.470 1.00 14.11 C ATOM 226 CD GLN A 17 16.484 -14.080 -1.109 1.00 51.13 C ATOM 227 OE1 GLN A 17 16.795 -15.083 -0.466 1.00 15.21 O ATOM 228 NE2 GLN A 17 15.610 -13.186 -0.663 1.00 13.40 N ATOM 0 H GLN A 17 18.156 -13.980 -5.610 1.00 3.43 H new ATOM 0 HA GLN A 17 19.200 -12.678 -4.141 1.00 54.31 H new ATOM 0 HB2 GLN A 17 18.923 -14.823 -2.020 1.00 43.31 H new ATOM 0 HB3 GLN A 17 18.994 -13.086 -1.802 1.00 43.31 H new ATOM 0 HG2 GLN A 17 16.781 -12.823 -2.815 1.00 14.11 H new ATOM 0 HG3 GLN A 17 16.713 -14.534 -3.187 1.00 14.11 H new ATOM 0 HE21 GLN A 17 15.382 -12.369 -1.230 1.00 13.40 H new ATOM 0 HE22 GLN A 17 15.167 -13.316 0.246 1.00 13.40 H new ATOM 237 N HIS A 18 21.289 -14.409 -4.954 1.00 73.20 N ATOM 238 CA HIS A 18 22.685 -14.821 -5.042 1.00 21.21 C ATOM 239 C HIS A 18 23.543 -13.709 -5.638 1.00 60.44 C ATOM 240 O HIS A 18 24.457 -13.201 -4.989 1.00 23.41 O ATOM 241 CB HIS A 18 22.813 -16.089 -5.887 1.00 54.23 C ATOM 242 CG HIS A 18 24.227 -16.439 -6.232 1.00 23.21 C ATOM 243 ND1 HIS A 18 24.691 -16.508 -7.529 1.00 2.43 N ATOM 244 CD2 HIS A 18 25.283 -16.740 -5.440 1.00 30.11 C ATOM 245 CE1 HIS A 18 25.971 -16.837 -7.519 1.00 75.05 C ATOM 246 NE2 HIS A 18 26.354 -16.983 -6.264 1.00 61.41 N ATOM 0 H HIS A 18 20.811 -14.346 -5.853 1.00 73.20 H new ATOM 0 HA HIS A 18 23.041 -15.029 -4.033 1.00 21.21 H new ATOM 0 HB2 HIS A 18 22.363 -16.922 -5.347 1.00 54.23 H new ATOM 0 HB3 HIS A 18 22.244 -15.961 -6.808 1.00 54.23 H new ATOM 0 HD2 HIS A 18 25.283 -16.781 -4.361 1.00 30.11 H new ATOM 0 HE1 HIS A 18 26.597 -16.965 -8.390 1.00 75.05 H new ATOM 0 HE2 HIS A 18 27.293 -17.235 -5.956 1.00 61.41 H new ATOM 254 N ASP A 19 23.243 -13.337 -6.878 1.00 34.33 N ATOM 255 CA ASP A 19 23.986 -12.286 -7.562 1.00 10.42 C ATOM 256 C ASP A 19 24.072 -11.031 -6.698 1.00 22.21 C ATOM 257 O ASP A 19 25.037 -10.272 -6.784 1.00 10.43 O ATOM 258 CB ASP A 19 23.326 -11.953 -8.901 1.00 31.32 C ATOM 259 CG ASP A 19 24.084 -10.891 -9.672 1.00 62.24 C ATOM 260 OD1 ASP A 19 23.563 -9.763 -9.799 1.00 33.31 O ATOM 261 OD2 ASP A 19 25.200 -11.188 -10.149 1.00 14.40 O ATOM 0 H ASP A 19 22.490 -13.748 -7.430 1.00 34.33 H new ATOM 0 HA ASP A 19 24.997 -12.650 -7.745 1.00 10.42 H new ATOM 0 HB2 ASP A 19 23.259 -12.858 -9.505 1.00 31.32 H new ATOM 0 HB3 ASP A 19 22.306 -11.611 -8.725 1.00 31.32 H new ATOM 266 N SER A 20 23.057 -10.820 -5.867 1.00 33.33 N ATOM 267 CA SER A 20 23.015 -9.655 -4.991 1.00 23.44 C ATOM 268 C SER A 20 24.224 -9.633 -4.059 1.00 53.35 C ATOM 269 O SER A 20 24.755 -8.569 -3.739 1.00 21.51 O ATOM 270 CB SER A 20 21.724 -9.654 -4.169 1.00 64.04 C ATOM 271 OG SER A 20 21.605 -10.841 -3.404 1.00 45.23 O ATOM 0 H SER A 20 22.252 -11.441 -5.782 1.00 33.33 H new ATOM 0 HA SER A 20 23.041 -8.761 -5.614 1.00 23.44 H new ATOM 0 HB2 SER A 20 21.712 -8.788 -3.507 1.00 64.04 H new ATOM 0 HB3 SER A 20 20.866 -9.559 -4.834 1.00 64.04 H new ATOM 0 HG SER A 20 20.669 -10.972 -3.146 1.00 45.23 H new ATOM 277 N VAL A 21 24.653 -10.815 -3.628 1.00 51.43 N ATOM 278 CA VAL A 21 25.799 -10.932 -2.735 1.00 20.22 C ATOM 279 C VAL A 21 27.014 -10.206 -3.301 1.00 10.11 C ATOM 280 O VAL A 21 27.878 -9.744 -2.556 1.00 3.13 O ATOM 281 CB VAL A 21 26.167 -12.407 -2.485 1.00 14.13 C ATOM 282 CG1 VAL A 21 26.990 -12.956 -3.640 1.00 53.42 C ATOM 283 CG2 VAL A 21 26.916 -12.553 -1.169 1.00 10.11 C ATOM 0 H VAL A 21 24.224 -11.705 -3.883 1.00 51.43 H new ATOM 0 HA VAL A 21 25.512 -10.471 -1.790 1.00 20.22 H new ATOM 0 HB VAL A 21 25.246 -12.987 -2.419 1.00 14.13 H new ATOM 0 HG11 VAL A 21 27.240 -13.999 -3.445 1.00 53.42 H new ATOM 0 HG12 VAL A 21 26.413 -12.887 -4.562 1.00 53.42 H new ATOM 0 HG13 VAL A 21 27.907 -12.376 -3.741 1.00 53.42 H new ATOM 0 HG21 VAL A 21 27.168 -13.601 -1.008 1.00 10.11 H new ATOM 0 HG22 VAL A 21 27.831 -11.961 -1.203 1.00 10.11 H new ATOM 0 HG23 VAL A 21 26.287 -12.202 -0.351 1.00 10.11 H new ATOM 293 N LYS A 22 27.074 -10.108 -4.625 1.00 11.23 N ATOM 294 CA LYS A 22 28.182 -9.436 -5.293 1.00 50.02 C ATOM 295 C LYS A 22 27.740 -8.091 -5.862 1.00 33.43 C ATOM 296 O LYS A 22 28.541 -7.164 -5.984 1.00 13.33 O ATOM 297 CB LYS A 22 28.738 -10.317 -6.414 1.00 24.33 C ATOM 298 CG LYS A 22 30.233 -10.157 -6.628 1.00 44.23 C ATOM 299 CD LYS A 22 30.823 -11.350 -7.362 1.00 12.21 C ATOM 300 CE LYS A 22 30.985 -12.547 -6.438 1.00 62.34 C ATOM 301 NZ LYS A 22 31.375 -13.775 -7.185 1.00 65.04 N ATOM 0 H LYS A 22 26.368 -10.486 -5.257 1.00 11.23 H new ATOM 0 HA LYS A 22 28.965 -9.259 -4.555 1.00 50.02 H new ATOM 0 HB2 LYS A 22 28.522 -11.361 -6.186 1.00 24.33 H new ATOM 0 HB3 LYS A 22 28.219 -10.080 -7.343 1.00 24.33 H new ATOM 0 HG2 LYS A 22 30.425 -9.247 -7.197 1.00 44.23 H new ATOM 0 HG3 LYS A 22 30.729 -10.040 -5.664 1.00 44.23 H new ATOM 0 HD2 LYS A 22 30.178 -11.619 -8.199 1.00 12.21 H new ATOM 0 HD3 LYS A 22 31.792 -11.078 -7.781 1.00 12.21 H new ATOM 0 HE2 LYS A 22 31.741 -12.325 -5.685 1.00 62.34 H new ATOM 0 HE3 LYS A 22 30.050 -12.726 -5.908 1.00 62.34 H new ATOM 0 HZ1 LYS A 22 31.475 -14.568 -6.520 1.00 65.04 H new ATOM 0 HZ2 LYS A 22 30.642 -14.002 -7.887 1.00 65.04 H new ATOM 0 HZ3 LYS A 22 32.280 -13.613 -7.670 1.00 65.04 H new ATOM 315 N LEU A 23 26.461 -7.992 -6.207 1.00 33.14 N ATOM 316 CA LEU A 23 25.911 -6.760 -6.761 1.00 2.41 C ATOM 317 C LEU A 23 24.400 -6.701 -6.566 1.00 34.23 C ATOM 318 O LEU A 23 23.644 -7.338 -7.298 1.00 32.31 O ATOM 319 CB LEU A 23 26.249 -6.651 -8.249 1.00 24.12 C ATOM 320 CG LEU A 23 26.522 -5.241 -8.774 1.00 70.21 C ATOM 321 CD1 LEU A 23 25.292 -4.363 -8.608 1.00 11.40 C ATOM 322 CD2 LEU A 23 27.718 -4.628 -8.060 1.00 70.14 C ATOM 0 H LEU A 23 25.785 -8.750 -6.113 1.00 33.14 H new ATOM 0 HA LEU A 23 26.360 -5.921 -6.230 1.00 2.41 H new ATOM 0 HB2 LEU A 23 27.126 -7.267 -8.448 1.00 24.12 H new ATOM 0 HB3 LEU A 23 25.424 -7.076 -8.821 1.00 24.12 H new ATOM 0 HG LEU A 23 26.755 -5.308 -9.837 1.00 70.21 H new ATOM 0 HD11 LEU A 23 25.505 -3.363 -8.987 1.00 11.40 H new ATOM 0 HD12 LEU A 23 24.460 -4.793 -9.166 1.00 11.40 H new ATOM 0 HD13 LEU A 23 25.028 -4.302 -7.552 1.00 11.40 H new ATOM 0 HD21 LEU A 23 27.897 -3.625 -8.446 1.00 70.14 H new ATOM 0 HD22 LEU A 23 27.515 -4.574 -6.990 1.00 70.14 H new ATOM 0 HD23 LEU A 23 28.600 -5.246 -8.231 1.00 70.14 H new ATOM 334 N GLY A 24 23.965 -5.930 -5.573 1.00 43.14 N ATOM 335 CA GLY A 24 22.546 -5.801 -5.301 1.00 52.51 C ATOM 336 C GLY A 24 22.268 -5.034 -4.023 1.00 50.34 C ATOM 337 O GLY A 24 21.880 -5.618 -3.011 1.00 53.21 O ATOM 0 H GLY A 24 24.571 -5.393 -4.953 1.00 43.14 H new ATOM 0 HA2 GLY A 24 22.063 -5.295 -6.137 1.00 52.51 H new ATOM 0 HA3 GLY A 24 22.101 -6.794 -5.230 1.00 52.51 H new ATOM 341 N THR A 25 22.469 -3.720 -4.068 1.00 35.23 N ATOM 342 CA THR A 25 22.240 -2.873 -2.904 1.00 40.54 C ATOM 343 C THR A 25 20.779 -2.916 -2.471 1.00 2.20 C ATOM 344 O THR A 25 20.468 -2.770 -1.289 1.00 20.30 O ATOM 345 CB THR A 25 22.637 -1.411 -3.188 1.00 34.34 C ATOM 346 OG1 THR A 25 22.621 -0.655 -1.972 1.00 13.12 O ATOM 347 CG2 THR A 25 21.689 -0.779 -4.196 1.00 65.24 C ATOM 0 H THR A 25 22.790 -3.220 -4.897 1.00 35.23 H new ATOM 0 HA THR A 25 22.865 -3.263 -2.101 1.00 40.54 H new ATOM 0 HB THR A 25 23.643 -1.405 -3.606 1.00 34.34 H new ATOM 0 HG1 THR A 25 22.876 0.272 -2.160 1.00 13.12 H new ATOM 0 HG21 THR A 25 21.989 0.253 -4.381 1.00 65.24 H new ATOM 0 HG22 THR A 25 21.724 -1.340 -5.130 1.00 65.24 H new ATOM 0 HG23 THR A 25 20.673 -0.796 -3.801 1.00 65.24 H new ATOM 355 N SER A 26 19.886 -3.117 -3.435 1.00 25.51 N ATOM 356 CA SER A 26 18.457 -3.177 -3.153 1.00 1.14 C ATOM 357 C SER A 26 17.996 -4.621 -2.983 1.00 64.54 C ATOM 358 O SER A 26 16.827 -4.941 -3.202 1.00 64.11 O ATOM 359 CB SER A 26 17.665 -2.505 -4.276 1.00 64.55 C ATOM 360 OG SER A 26 18.061 -1.155 -4.443 1.00 3.03 O ATOM 0 H SER A 26 20.127 -3.241 -4.418 1.00 25.51 H new ATOM 0 HA SER A 26 18.274 -2.644 -2.220 1.00 1.14 H new ATOM 0 HB2 SER A 26 17.816 -3.049 -5.208 1.00 64.55 H new ATOM 0 HB3 SER A 26 16.600 -2.549 -4.051 1.00 64.55 H new ATOM 0 HG SER A 26 17.541 -0.749 -5.168 1.00 3.03 H new ATOM 366 N ILE A 27 18.923 -5.490 -2.593 1.00 4.50 N ATOM 367 CA ILE A 27 18.613 -6.900 -2.393 1.00 41.33 C ATOM 368 C ILE A 27 19.348 -7.458 -1.179 1.00 42.24 C ATOM 369 O ILE A 27 18.782 -8.215 -0.391 1.00 72.01 O ATOM 370 CB ILE A 27 18.981 -7.738 -3.632 1.00 15.10 C ATOM 371 CG1 ILE A 27 18.321 -7.155 -4.883 1.00 41.54 C ATOM 372 CG2 ILE A 27 18.563 -9.187 -3.433 1.00 62.35 C ATOM 373 CD1 ILE A 27 19.178 -6.133 -5.597 1.00 50.34 C ATOM 0 H ILE A 27 19.895 -5.242 -2.409 1.00 4.50 H new ATOM 0 HA ILE A 27 17.538 -6.966 -2.226 1.00 41.33 H new ATOM 0 HB ILE A 27 20.062 -7.707 -3.766 1.00 15.10 H new ATOM 0 HG12 ILE A 27 18.087 -7.966 -5.572 1.00 41.54 H new ATOM 0 HG13 ILE A 27 17.375 -6.692 -4.603 1.00 41.54 H new ATOM 0 HG21 ILE A 27 18.829 -9.767 -4.317 1.00 62.35 H new ATOM 0 HG22 ILE A 27 19.074 -9.597 -2.562 1.00 62.35 H new ATOM 0 HG23 ILE A 27 17.485 -9.237 -3.278 1.00 62.35 H new ATOM 0 HD11 ILE A 27 18.647 -5.762 -6.474 1.00 50.34 H new ATOM 0 HD12 ILE A 27 19.391 -5.303 -4.924 1.00 50.34 H new ATOM 0 HD13 ILE A 27 20.114 -6.597 -5.908 1.00 50.34 H new ATOM 385 N VAL A 28 20.613 -7.077 -1.034 1.00 25.10 N ATOM 386 CA VAL A 28 21.426 -7.537 0.086 1.00 42.22 C ATOM 387 C VAL A 28 20.842 -7.074 1.416 1.00 51.34 C ATOM 388 O VAL A 28 20.963 -7.759 2.431 1.00 62.30 O ATOM 389 CB VAL A 28 22.877 -7.032 -0.029 1.00 13.42 C ATOM 390 CG1 VAL A 28 23.555 -7.627 -1.253 1.00 55.05 C ATOM 391 CG2 VAL A 28 22.909 -5.511 -0.078 1.00 33.52 C ATOM 0 H VAL A 28 21.097 -6.451 -1.678 1.00 25.10 H new ATOM 0 HA VAL A 28 21.425 -8.626 0.052 1.00 42.22 H new ATOM 0 HB VAL A 28 23.427 -7.357 0.854 1.00 13.42 H new ATOM 0 HG11 VAL A 28 24.579 -7.258 -1.317 1.00 55.05 H new ATOM 0 HG12 VAL A 28 23.565 -8.714 -1.171 1.00 55.05 H new ATOM 0 HG13 VAL A 28 23.008 -7.336 -2.150 1.00 55.05 H new ATOM 0 HG21 VAL A 28 23.942 -5.171 -0.159 1.00 33.52 H new ATOM 0 HG22 VAL A 28 22.343 -5.163 -0.942 1.00 33.52 H new ATOM 0 HG23 VAL A 28 22.465 -5.108 0.832 1.00 33.52 H new ATOM 401 N ASP A 29 20.208 -5.907 1.402 1.00 15.32 N ATOM 402 CA ASP A 29 19.602 -5.352 2.607 1.00 1.42 C ATOM 403 C ASP A 29 18.104 -5.638 2.644 1.00 22.23 C ATOM 404 O ASP A 29 17.342 -4.926 3.299 1.00 24.33 O ATOM 405 CB ASP A 29 19.847 -3.844 2.679 1.00 44.32 C ATOM 406 CG ASP A 29 18.918 -3.062 1.771 1.00 31.22 C ATOM 407 OD1 ASP A 29 18.492 -1.957 2.167 1.00 2.33 O ATOM 408 OD2 ASP A 29 18.617 -3.556 0.664 1.00 12.45 O ATOM 0 H ASP A 29 20.100 -5.327 0.570 1.00 15.32 H new ATOM 0 HA ASP A 29 20.066 -5.830 3.470 1.00 1.42 H new ATOM 0 HB2 ASP A 29 19.715 -3.506 3.707 1.00 44.32 H new ATOM 0 HB3 ASP A 29 20.881 -3.633 2.405 1.00 44.32 H new ATOM 413 N ILE A 30 17.689 -6.684 1.937 1.00 44.42 N ATOM 414 CA ILE A 30 16.283 -7.064 1.889 1.00 10.42 C ATOM 415 C ILE A 30 16.091 -8.514 2.319 1.00 74.15 C ATOM 416 O ILE A 30 15.200 -8.826 3.109 1.00 73.13 O ATOM 417 CB ILE A 30 15.697 -6.876 0.478 1.00 55.34 C ATOM 418 CG1 ILE A 30 15.810 -5.412 0.045 1.00 31.42 C ATOM 419 CG2 ILE A 30 14.246 -7.333 0.441 1.00 21.54 C ATOM 420 CD1 ILE A 30 15.138 -4.447 0.997 1.00 61.33 C ATOM 0 H ILE A 30 18.307 -7.283 1.390 1.00 44.42 H new ATOM 0 HA ILE A 30 15.755 -6.409 2.582 1.00 10.42 H new ATOM 0 HB ILE A 30 16.269 -7.488 -0.220 1.00 55.34 H new ATOM 0 HG12 ILE A 30 16.864 -5.148 -0.043 1.00 31.42 H new ATOM 0 HG13 ILE A 30 15.369 -5.299 -0.945 1.00 31.42 H new ATOM 0 HG21 ILE A 30 13.846 -7.194 -0.563 1.00 21.54 H new ATOM 0 HG22 ILE A 30 14.190 -8.388 0.711 1.00 21.54 H new ATOM 0 HG23 ILE A 30 13.661 -6.746 1.149 1.00 21.54 H new ATOM 0 HD11 ILE A 30 15.258 -3.429 0.627 1.00 61.33 H new ATOM 0 HD12 ILE A 30 14.077 -4.685 1.067 1.00 61.33 H new ATOM 0 HD13 ILE A 30 15.595 -4.531 1.983 1.00 61.33 H new ATOM 432 N VAL A 31 16.934 -9.398 1.794 1.00 53.34 N ATOM 433 CA VAL A 31 16.859 -10.816 2.124 1.00 11.34 C ATOM 434 C VAL A 31 17.332 -11.073 3.551 1.00 41.13 C ATOM 435 O VAL A 31 16.960 -12.070 4.169 1.00 52.23 O ATOM 436 CB VAL A 31 17.703 -11.664 1.154 1.00 0.44 C ATOM 437 CG1 VAL A 31 19.129 -11.138 1.088 1.00 71.04 C ATOM 438 CG2 VAL A 31 17.684 -13.126 1.571 1.00 23.44 C ATOM 0 H VAL A 31 17.677 -9.157 1.138 1.00 53.34 H new ATOM 0 HA VAL A 31 15.813 -11.108 2.033 1.00 11.34 H new ATOM 0 HB VAL A 31 17.267 -11.588 0.158 1.00 0.44 H new ATOM 0 HG11 VAL A 31 19.711 -11.749 0.398 1.00 71.04 H new ATOM 0 HG12 VAL A 31 19.120 -10.105 0.739 1.00 71.04 H new ATOM 0 HG13 VAL A 31 19.579 -11.182 2.080 1.00 71.04 H new ATOM 0 HG21 VAL A 31 18.285 -13.711 0.875 1.00 23.44 H new ATOM 0 HG22 VAL A 31 18.095 -13.223 2.576 1.00 23.44 H new ATOM 0 HG23 VAL A 31 16.658 -13.494 1.562 1.00 23.44 H new ATOM 448 N ALA A 32 18.155 -10.166 4.068 1.00 71.42 N ATOM 449 CA ALA A 32 18.677 -10.294 5.423 1.00 43.44 C ATOM 450 C ALA A 32 18.138 -9.189 6.325 1.00 41.21 C ATOM 451 O ALA A 32 17.800 -9.430 7.483 1.00 64.01 O ATOM 452 CB ALA A 32 20.199 -10.269 5.406 1.00 14.32 C ATOM 0 H ALA A 32 18.474 -9.335 3.569 1.00 71.42 H new ATOM 0 HA ALA A 32 18.344 -11.251 5.826 1.00 43.44 H new ATOM 0 HB1 ALA A 32 20.576 -10.365 6.424 1.00 14.32 H new ATOM 0 HB2 ALA A 32 20.570 -11.097 4.802 1.00 14.32 H new ATOM 0 HB3 ALA A 32 20.543 -9.327 4.980 1.00 14.32 H new ATOM 458 N ASN A 33 18.061 -7.976 5.786 1.00 32.23 N ATOM 459 CA ASN A 33 17.564 -6.834 6.544 1.00 14.41 C ATOM 460 C ASN A 33 16.046 -6.724 6.430 1.00 42.23 C ATOM 461 O ASN A 33 15.328 -6.838 7.422 1.00 4.44 O ATOM 462 CB ASN A 33 18.218 -5.543 6.049 1.00 43.44 C ATOM 463 CG ASN A 33 19.302 -5.047 6.987 1.00 55.41 C ATOM 464 OD1 ASN A 33 19.034 -4.279 7.912 1.00 73.34 O ATOM 465 ND2 ASN A 33 20.533 -5.484 6.752 1.00 2.11 N ATOM 0 H ASN A 33 18.336 -7.759 4.828 1.00 32.23 H new ATOM 0 HA ASN A 33 17.822 -6.986 7.592 1.00 14.41 H new ATOM 0 HB2 ASN A 33 18.646 -5.711 5.061 1.00 43.44 H new ATOM 0 HB3 ASN A 33 17.456 -4.772 5.939 1.00 43.44 H new ATOM 0 HD21 ASN A 33 21.303 -5.184 7.350 1.00 2.11 H new ATOM 0 HD22 ASN A 33 20.709 -6.120 5.974 1.00 2.11 H new ATOM 472 N GLY A 34 15.564 -6.502 5.210 1.00 23.33 N ATOM 473 CA GLY A 34 14.135 -6.381 4.988 1.00 24.30 C ATOM 474 C GLY A 34 13.361 -7.563 5.537 1.00 62.44 C ATOM 475 O GLY A 34 12.196 -7.432 5.911 1.00 11.25 O ATOM 0 H GLY A 34 16.138 -6.404 4.372 1.00 23.33 H new ATOM 0 HA2 GLY A 34 13.774 -5.465 5.456 1.00 24.30 H new ATOM 0 HA3 GLY A 34 13.943 -6.290 3.919 1.00 24.30 H new ATOM 479 N VAL A 35 14.009 -8.723 5.583 1.00 70.33 N ATOM 480 CA VAL A 35 13.374 -9.934 6.089 1.00 72.12 C ATOM 481 C VAL A 35 13.013 -9.790 7.563 1.00 32.30 C ATOM 482 O VAL A 35 12.114 -10.466 8.062 1.00 60.33 O ATOM 483 CB VAL A 35 14.286 -11.162 5.912 1.00 23.45 C ATOM 484 CG1 VAL A 35 15.501 -11.060 6.822 1.00 63.02 C ATOM 485 CG2 VAL A 35 13.513 -12.444 6.185 1.00 52.34 C ATOM 0 H VAL A 35 14.973 -8.849 5.276 1.00 70.33 H new ATOM 0 HA VAL A 35 12.464 -10.081 5.508 1.00 72.12 H new ATOM 0 HB VAL A 35 14.635 -11.188 4.880 1.00 23.45 H new ATOM 0 HG11 VAL A 35 16.134 -11.936 6.683 1.00 63.02 H new ATOM 0 HG12 VAL A 35 16.066 -10.161 6.575 1.00 63.02 H new ATOM 0 HG13 VAL A 35 15.174 -11.009 7.861 1.00 63.02 H new ATOM 0 HG21 VAL A 35 14.173 -13.302 6.055 1.00 52.34 H new ATOM 0 HG22 VAL A 35 13.134 -12.430 7.207 1.00 52.34 H new ATOM 0 HG23 VAL A 35 12.678 -12.520 5.489 1.00 52.34 H new ATOM 495 N GLY A 36 13.721 -8.903 8.256 1.00 35.54 N ATOM 496 CA GLY A 36 13.460 -8.686 9.667 1.00 32.23 C ATOM 497 C GLY A 36 12.049 -8.196 9.927 1.00 3.24 C ATOM 498 O GLY A 36 11.561 -8.255 11.057 1.00 65.50 O ATOM 0 H GLY A 36 14.470 -8.331 7.866 1.00 35.54 H new ATOM 0 HA2 GLY A 36 13.624 -9.616 10.211 1.00 32.23 H new ATOM 0 HA3 GLY A 36 14.172 -7.958 10.057 1.00 32.23 H new ATOM 502 N LEU A 37 11.392 -7.708 8.881 1.00 0.12 N ATOM 503 CA LEU A 37 10.029 -7.203 9.002 1.00 73.04 C ATOM 504 C LEU A 37 9.013 -8.318 8.776 1.00 30.41 C ATOM 505 O LEU A 37 7.967 -8.360 9.425 1.00 74.52 O ATOM 506 CB LEU A 37 9.792 -6.072 7.999 1.00 22.12 C ATOM 507 CG LEU A 37 8.870 -4.945 8.464 1.00 12.33 C ATOM 508 CD1 LEU A 37 9.230 -3.640 7.771 1.00 72.02 C ATOM 509 CD2 LEU A 37 7.414 -5.305 8.205 1.00 63.15 C ATOM 0 H LEU A 37 11.781 -7.651 7.940 1.00 0.12 H new ATOM 0 HA LEU A 37 9.900 -6.817 10.013 1.00 73.04 H new ATOM 0 HB2 LEU A 37 10.757 -5.639 7.735 1.00 22.12 H new ATOM 0 HB3 LEU A 37 9.376 -6.502 7.088 1.00 22.12 H new ATOM 0 HG LEU A 37 9.005 -4.811 9.537 1.00 12.33 H new ATOM 0 HD11 LEU A 37 8.563 -2.849 8.115 1.00 72.02 H new ATOM 0 HD12 LEU A 37 10.260 -3.374 8.008 1.00 72.02 H new ATOM 0 HD13 LEU A 37 9.125 -3.760 6.693 1.00 72.02 H new ATOM 0 HD21 LEU A 37 6.772 -4.491 8.542 1.00 63.15 H new ATOM 0 HD22 LEU A 37 7.264 -5.467 7.138 1.00 63.15 H new ATOM 0 HD23 LEU A 37 7.162 -6.215 8.749 1.00 63.15 H new