USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 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 : amide:sc= -0.159 X(o=-0.16,f=-0.0092) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.137 K(o=-0.14,f=-0.67) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.0638 K(o=-0.064,f=-1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 20 SER OG : rot 180: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= 0.0293 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.066 -3.304 -3.712 1.00 42.34 N ATOM 33 CA GLY A 3 6.440 -3.421 -4.166 1.00 54.54 C ATOM 34 C GLY A 3 7.438 -3.276 -3.035 1.00 64.53 C ATOM 35 O GLY A 3 8.613 -2.987 -3.267 1.00 61.33 O ATOM 0 HA2 GLY A 3 6.579 -4.389 -4.647 1.00 54.54 H new ATOM 0 HA3 GLY A 3 6.637 -2.659 -4.920 1.00 54.54 H new ATOM 39 N LEU A 4 6.972 -3.477 -1.808 1.00 2.44 N ATOM 40 CA LEU A 4 7.833 -3.366 -0.635 1.00 12.31 C ATOM 41 C LEU A 4 8.954 -4.398 -0.683 1.00 23.41 C ATOM 42 O LEU A 4 10.134 -4.049 -0.675 1.00 1.22 O ATOM 43 CB LEU A 4 7.012 -3.546 0.643 1.00 21.53 C ATOM 44 CG LEU A 4 5.995 -2.447 0.949 1.00 55.33 C ATOM 45 CD1 LEU A 4 4.666 -2.747 0.273 1.00 55.51 C ATOM 46 CD2 LEU A 4 5.808 -2.295 2.451 1.00 5.43 C ATOM 0 H LEU A 4 6.003 -3.718 -1.599 1.00 2.44 H new ATOM 0 HA LEU A 4 8.280 -2.372 -0.635 1.00 12.31 H new ATOM 0 HB2 LEU A 4 6.482 -4.496 0.579 1.00 21.53 H new ATOM 0 HB3 LEU A 4 7.700 -3.621 1.485 1.00 21.53 H new ATOM 0 HG LEU A 4 6.377 -1.506 0.554 1.00 55.33 H new ATOM 0 HD11 LEU A 4 3.954 -1.954 0.502 1.00 55.51 H new ATOM 0 HD12 LEU A 4 4.811 -2.804 -0.806 1.00 55.51 H new ATOM 0 HD13 LEU A 4 4.279 -3.698 0.638 1.00 55.51 H new ATOM 0 HD21 LEU A 4 5.080 -1.508 2.649 1.00 5.43 H new ATOM 0 HD22 LEU A 4 5.449 -3.235 2.870 1.00 5.43 H new ATOM 0 HD23 LEU A 4 6.761 -2.033 2.912 1.00 5.43 H new ATOM 58 N ALA A 5 8.577 -5.672 -0.735 1.00 44.21 N ATOM 59 CA ALA A 5 9.551 -6.755 -0.789 1.00 61.11 C ATOM 60 C ALA A 5 9.484 -7.488 -2.125 1.00 14.13 C ATOM 61 O ALA A 5 10.459 -8.101 -2.556 1.00 24.01 O ATOM 62 CB ALA A 5 9.324 -7.726 0.360 1.00 23.30 C ATOM 0 H ALA A 5 7.604 -5.979 -0.741 1.00 44.21 H new ATOM 0 HA ALA A 5 10.546 -6.321 -0.692 1.00 61.11 H new ATOM 0 HB1 ALA A 5 10.058 -8.530 0.308 1.00 23.30 H new ATOM 0 HB2 ALA A 5 9.430 -7.199 1.308 1.00 23.30 H new ATOM 0 HB3 ALA A 5 8.321 -8.146 0.289 1.00 23.30 H new ATOM 68 N GLU A 6 8.325 -7.420 -2.774 1.00 25.11 N ATOM 69 CA GLU A 6 8.132 -8.079 -4.060 1.00 72.31 C ATOM 70 C GLU A 6 9.214 -7.664 -5.052 1.00 63.44 C ATOM 71 O GLU A 6 9.717 -8.486 -5.818 1.00 23.30 O ATOM 72 CB GLU A 6 6.750 -7.745 -4.627 1.00 22.35 C ATOM 73 CG GLU A 6 5.657 -8.693 -4.162 1.00 52.24 C ATOM 74 CD GLU A 6 4.338 -8.454 -4.872 1.00 10.24 C ATOM 75 OE1 GLU A 6 4.190 -7.387 -5.505 1.00 24.43 O ATOM 76 OE2 GLU A 6 3.454 -9.332 -4.793 1.00 71.14 O ATOM 0 H GLU A 6 7.507 -6.916 -2.431 1.00 25.11 H new ATOM 0 HA GLU A 6 8.202 -9.155 -3.902 1.00 72.31 H new ATOM 0 HB2 GLU A 6 6.484 -6.728 -4.339 1.00 22.35 H new ATOM 0 HB3 GLU A 6 6.798 -7.765 -5.716 1.00 22.35 H new ATOM 0 HG2 GLU A 6 5.976 -9.721 -4.332 1.00 52.24 H new ATOM 0 HG3 GLU A 6 5.513 -8.577 -3.088 1.00 52.24 H new ATOM 83 N ALA A 7 9.567 -6.383 -5.033 1.00 21.31 N ATOM 84 CA ALA A 7 10.590 -5.859 -5.929 1.00 41.10 C ATOM 85 C ALA A 7 11.868 -6.687 -5.848 1.00 1.14 C ATOM 86 O ALA A 7 12.434 -7.075 -6.870 1.00 55.23 O ATOM 87 CB ALA A 7 10.881 -4.402 -5.602 1.00 44.33 C ATOM 0 H ALA A 7 9.159 -5.689 -4.407 1.00 21.31 H new ATOM 0 HA ALA A 7 10.212 -5.923 -6.949 1.00 41.10 H new ATOM 0 HB1 ALA A 7 11.647 -4.023 -6.279 1.00 44.33 H new ATOM 0 HB2 ALA A 7 9.971 -3.814 -5.719 1.00 44.33 H new ATOM 0 HB3 ALA A 7 11.234 -4.323 -4.574 1.00 44.33 H new ATOM 93 N ILE A 8 12.318 -6.953 -4.626 1.00 60.31 N ATOM 94 CA ILE A 8 13.529 -7.736 -4.412 1.00 42.44 C ATOM 95 C ILE A 8 13.313 -9.197 -4.789 1.00 61.31 C ATOM 96 O ILE A 8 14.225 -9.865 -5.275 1.00 64.02 O ATOM 97 CB ILE A 8 13.998 -7.659 -2.947 1.00 41.44 C ATOM 98 CG1 ILE A 8 14.097 -6.200 -2.497 1.00 0.22 C ATOM 99 CG2 ILE A 8 15.337 -8.362 -2.782 1.00 40.32 C ATOM 100 CD1 ILE A 8 12.890 -5.725 -1.718 1.00 42.43 C ATOM 0 H ILE A 8 11.862 -6.638 -3.770 1.00 60.31 H new ATOM 0 HA ILE A 8 14.299 -7.308 -5.054 1.00 42.44 H new ATOM 0 HB ILE A 8 13.265 -8.165 -2.319 1.00 41.44 H new ATOM 0 HG12 ILE A 8 14.988 -6.078 -1.881 1.00 0.22 H new ATOM 0 HG13 ILE A 8 14.226 -5.566 -3.374 1.00 0.22 H new ATOM 0 HG21 ILE A 8 15.655 -8.299 -1.741 1.00 40.32 H new ATOM 0 HG22 ILE A 8 15.236 -9.409 -3.068 1.00 40.32 H new ATOM 0 HG23 ILE A 8 16.081 -7.882 -3.418 1.00 40.32 H new ATOM 0 HD11 ILE A 8 13.029 -4.683 -1.431 1.00 42.43 H new ATOM 0 HD12 ILE A 8 11.998 -5.815 -2.338 1.00 42.43 H new ATOM 0 HD13 ILE A 8 12.772 -6.335 -0.822 1.00 42.43 H new ATOM 112 N ALA A 9 12.099 -9.688 -4.563 1.00 13.32 N ATOM 113 CA ALA A 9 11.761 -11.069 -4.882 1.00 21.20 C ATOM 114 C ALA A 9 11.444 -11.228 -6.365 1.00 74.20 C ATOM 115 O ALA A 9 11.133 -12.325 -6.829 1.00 2.53 O ATOM 116 CB ALA A 9 10.585 -11.534 -4.036 1.00 22.12 C ATOM 0 H ALA A 9 11.333 -9.149 -4.160 1.00 13.32 H new ATOM 0 HA ALA A 9 12.627 -11.691 -4.654 1.00 21.20 H new ATOM 0 HB1 ALA A 9 10.344 -12.567 -4.285 1.00 22.12 H new ATOM 0 HB2 ALA A 9 10.847 -11.467 -2.980 1.00 22.12 H new ATOM 0 HB3 ALA A 9 9.720 -10.901 -4.236 1.00 22.12 H new ATOM 122 N ASN A 10 11.523 -10.126 -7.104 1.00 21.31 N ATOM 123 CA ASN A 10 11.243 -10.144 -8.535 1.00 12.20 C ATOM 124 C ASN A 10 12.476 -10.570 -9.326 1.00 1.43 C ATOM 125 O ASN A 10 12.386 -10.902 -10.508 1.00 52.22 O ATOM 126 CB ASN A 10 10.776 -8.763 -9.001 1.00 74.52 C ATOM 127 CG ASN A 10 9.863 -8.840 -10.210 1.00 45.34 C ATOM 128 OD1 ASN A 10 10.149 -8.255 -11.255 1.00 43.13 O ATOM 129 ND2 ASN A 10 8.758 -9.563 -10.073 1.00 24.11 N ATOM 0 H ASN A 10 11.778 -9.210 -6.736 1.00 21.31 H new ATOM 0 HA ASN A 10 10.450 -10.869 -8.716 1.00 12.20 H new ATOM 0 HB2 ASN A 10 10.253 -8.265 -8.185 1.00 74.52 H new ATOM 0 HB3 ASN A 10 11.645 -8.151 -9.243 1.00 74.52 H new ATOM 0 HD21 ASN A 10 8.106 -9.651 -10.852 1.00 24.11 H new ATOM 0 HD22 ASN A 10 8.561 -10.031 -9.188 1.00 24.11 H new ATOM 136 N THR A 11 13.629 -10.558 -8.665 1.00 5.04 N ATOM 137 CA THR A 11 14.881 -10.942 -9.305 1.00 2.04 C ATOM 138 C THR A 11 15.445 -12.218 -8.689 1.00 54.23 C ATOM 139 O THR A 11 16.190 -12.954 -9.336 1.00 31.23 O ATOM 140 CB THR A 11 15.935 -9.824 -9.194 1.00 52.33 C ATOM 141 OG1 THR A 11 17.065 -10.132 -10.018 1.00 30.45 O ATOM 142 CG2 THR A 11 16.385 -9.645 -7.752 1.00 41.23 C ATOM 0 H THR A 11 13.722 -10.286 -7.686 1.00 5.04 H new ATOM 0 HA THR A 11 14.657 -11.117 -10.357 1.00 2.04 H new ATOM 0 HB THR A 11 15.482 -8.893 -9.534 1.00 52.33 H new ATOM 0 HG1 THR A 11 17.730 -9.416 -9.943 1.00 30.45 H new ATOM 0 HG21 THR A 11 17.129 -8.850 -7.699 1.00 41.23 H new ATOM 0 HG22 THR A 11 15.527 -9.381 -7.133 1.00 41.23 H new ATOM 0 HG23 THR A 11 16.821 -10.575 -7.389 1.00 41.23 H new ATOM 150 N VAL A 12 15.083 -12.475 -7.436 1.00 44.50 N ATOM 151 CA VAL A 12 15.552 -13.663 -6.734 1.00 33.33 C ATOM 152 C VAL A 12 15.190 -14.932 -7.499 1.00 4.44 C ATOM 153 O VAL A 12 15.836 -15.967 -7.341 1.00 72.51 O ATOM 154 CB VAL A 12 14.959 -13.747 -5.314 1.00 42.54 C ATOM 155 CG1 VAL A 12 15.284 -12.488 -4.525 1.00 43.52 C ATOM 156 CG2 VAL A 12 13.456 -13.973 -5.377 1.00 42.14 C ATOM 0 H VAL A 12 14.466 -11.876 -6.887 1.00 44.50 H new ATOM 0 HA VAL A 12 16.637 -13.581 -6.663 1.00 33.33 H new ATOM 0 HB VAL A 12 15.410 -14.596 -4.800 1.00 42.54 H new ATOM 0 HG11 VAL A 12 14.857 -12.565 -3.525 1.00 43.52 H new ATOM 0 HG12 VAL A 12 16.365 -12.374 -4.450 1.00 43.52 H new ATOM 0 HG13 VAL A 12 14.862 -11.621 -5.033 1.00 43.52 H new ATOM 0 HG21 VAL A 12 13.054 -14.030 -4.365 1.00 42.14 H new ATOM 0 HG22 VAL A 12 12.986 -13.146 -5.909 1.00 42.14 H new ATOM 0 HG23 VAL A 12 13.250 -14.906 -5.902 1.00 42.14 H new ATOM 166 N GLN A 13 14.155 -14.842 -8.327 1.00 42.43 N ATOM 167 CA GLN A 13 13.708 -15.983 -9.117 1.00 41.10 C ATOM 168 C GLN A 13 14.869 -16.597 -9.892 1.00 23.44 C ATOM 169 O GLN A 13 15.004 -17.819 -9.962 1.00 11.50 O ATOM 170 CB GLN A 13 12.602 -15.558 -10.085 1.00 31.45 C ATOM 171 CG GLN A 13 11.287 -15.227 -9.398 1.00 31.24 C ATOM 172 CD GLN A 13 10.102 -15.920 -10.041 1.00 13.10 C ATOM 173 OE1 GLN A 13 10.191 -17.079 -10.447 1.00 34.15 O ATOM 174 NE2 GLN A 13 8.983 -15.212 -10.138 1.00 13.43 N ATOM 0 H GLN A 13 13.610 -13.991 -8.468 1.00 42.43 H new ATOM 0 HA GLN A 13 13.314 -16.734 -8.433 1.00 41.10 H new ATOM 0 HB2 GLN A 13 12.938 -14.687 -10.648 1.00 31.45 H new ATOM 0 HB3 GLN A 13 12.434 -16.358 -10.806 1.00 31.45 H new ATOM 0 HG2 GLN A 13 11.347 -15.516 -8.349 1.00 31.24 H new ATOM 0 HG3 GLN A 13 11.130 -14.149 -9.423 1.00 31.24 H new ATOM 0 HE21 GLN A 13 8.954 -14.254 -9.788 1.00 13.43 H new ATOM 0 HE22 GLN A 13 8.153 -15.626 -10.562 1.00 13.43 H new ATOM 183 N ALA A 14 15.705 -15.743 -10.472 1.00 3.43 N ATOM 184 CA ALA A 14 16.856 -16.202 -11.240 1.00 10.42 C ATOM 185 C ALA A 14 18.159 -15.907 -10.505 1.00 44.22 C ATOM 186 O ALA A 14 19.118 -16.674 -10.590 1.00 72.10 O ATOM 187 CB ALA A 14 16.865 -15.552 -12.616 1.00 31.41 C ATOM 0 H ALA A 14 15.607 -14.729 -10.425 1.00 3.43 H new ATOM 0 HA ALA A 14 16.774 -17.282 -11.361 1.00 10.42 H new ATOM 0 HB1 ALA A 14 17.730 -15.904 -13.179 1.00 31.41 H new ATOM 0 HB2 ALA A 14 15.952 -15.817 -13.150 1.00 31.41 H new ATOM 0 HB3 ALA A 14 16.919 -14.469 -12.506 1.00 31.41 H new ATOM 193 N ALA A 15 18.188 -14.790 -9.785 1.00 71.21 N ATOM 194 CA ALA A 15 19.373 -14.395 -9.035 1.00 24.22 C ATOM 195 C ALA A 15 19.592 -15.308 -7.833 1.00 31.01 C ATOM 196 O ALA A 15 20.697 -15.801 -7.610 1.00 61.23 O ATOM 197 CB ALA A 15 19.255 -12.947 -8.585 1.00 50.51 C ATOM 0 H ALA A 15 17.404 -14.143 -9.706 1.00 71.21 H new ATOM 0 HA ALA A 15 20.237 -14.490 -9.693 1.00 24.22 H new ATOM 0 HB1 ALA A 15 20.147 -12.666 -8.026 1.00 50.51 H new ATOM 0 HB2 ALA A 15 19.155 -12.302 -9.458 1.00 50.51 H new ATOM 0 HB3 ALA A 15 18.377 -12.834 -7.948 1.00 50.51 H new ATOM 203 N GLN A 16 18.532 -15.527 -7.062 1.00 32.32 N ATOM 204 CA GLN A 16 18.610 -16.380 -5.882 1.00 35.14 C ATOM 205 C GLN A 16 19.620 -15.831 -4.879 1.00 74.42 C ATOM 206 O GLN A 16 20.340 -16.591 -4.233 1.00 5.25 O ATOM 207 CB GLN A 16 18.993 -17.806 -6.281 1.00 74.11 C ATOM 208 CG GLN A 16 18.119 -18.385 -7.383 1.00 4.42 C ATOM 209 CD GLN A 16 18.479 -19.818 -7.720 1.00 34.42 C ATOM 210 OE1 GLN A 16 18.097 -20.749 -7.010 1.00 71.41 O ATOM 211 NE2 GLN A 16 19.217 -20.004 -8.808 1.00 53.10 N ATOM 0 H GLN A 16 17.610 -15.126 -7.233 1.00 32.32 H new ATOM 0 HA GLN A 16 17.628 -16.394 -5.410 1.00 35.14 H new ATOM 0 HB2 GLN A 16 20.032 -17.816 -6.610 1.00 74.11 H new ATOM 0 HB3 GLN A 16 18.930 -18.449 -5.403 1.00 74.11 H new ATOM 0 HG2 GLN A 16 17.074 -18.340 -7.075 1.00 4.42 H new ATOM 0 HG3 GLN A 16 18.214 -17.770 -8.278 1.00 4.42 H new ATOM 0 HE21 GLN A 16 19.512 -19.204 -9.367 1.00 53.10 H new ATOM 0 HE22 GLN A 16 19.489 -20.947 -9.084 1.00 53.10 H new ATOM 220 N GLN A 17 19.666 -14.509 -4.757 1.00 14.24 N ATOM 221 CA GLN A 17 20.589 -13.859 -3.833 1.00 73.44 C ATOM 222 C GLN A 17 22.036 -14.129 -4.231 1.00 41.22 C ATOM 223 O GLN A 17 22.897 -14.341 -3.376 1.00 74.02 O ATOM 224 CB GLN A 17 20.341 -14.346 -2.405 1.00 31.24 C ATOM 225 CG GLN A 17 18.868 -14.423 -2.035 1.00 4.54 C ATOM 226 CD GLN A 17 18.648 -14.894 -0.611 1.00 2.54 C ATOM 227 OE1 GLN A 17 19.533 -14.776 0.238 1.00 15.02 O ATOM 228 NE2 GLN A 17 17.464 -15.431 -0.341 1.00 1.42 N ATOM 0 H GLN A 17 19.076 -13.867 -5.286 1.00 14.24 H new ATOM 0 HA GLN A 17 20.413 -12.784 -3.878 1.00 73.44 H new ATOM 0 HB2 GLN A 17 20.790 -15.332 -2.283 1.00 31.24 H new ATOM 0 HB3 GLN A 17 20.847 -13.677 -1.709 1.00 31.24 H new ATOM 0 HG2 GLN A 17 18.413 -13.441 -2.163 1.00 4.54 H new ATOM 0 HG3 GLN A 17 18.360 -15.101 -2.721 1.00 4.54 H new ATOM 0 HE21 GLN A 17 16.760 -15.509 -1.075 1.00 1.42 H new ATOM 0 HE22 GLN A 17 17.258 -15.765 0.600 1.00 1.42 H new ATOM 237 N HIS A 18 22.298 -14.119 -5.534 1.00 61.54 N ATOM 238 CA HIS A 18 23.642 -14.363 -6.046 1.00 3.22 C ATOM 239 C HIS A 18 24.273 -13.070 -6.554 1.00 14.41 C ATOM 240 O HIS A 18 25.197 -12.536 -5.941 1.00 43.30 O ATOM 241 CB HIS A 18 23.604 -15.400 -7.168 1.00 73.41 C ATOM 242 CG HIS A 18 24.914 -15.568 -7.874 1.00 51.01 C ATOM 243 ND1 HIS A 18 25.208 -14.951 -9.072 1.00 11.44 N ATOM 244 CD2 HIS A 18 26.012 -16.287 -7.544 1.00 31.31 C ATOM 245 CE1 HIS A 18 26.429 -15.284 -9.448 1.00 64.42 C ATOM 246 NE2 HIS A 18 26.939 -16.094 -8.538 1.00 63.51 N ATOM 0 H HIS A 18 21.598 -13.945 -6.255 1.00 61.54 H new ATOM 0 HA HIS A 18 24.251 -14.747 -5.228 1.00 3.22 H new ATOM 0 HB2 HIS A 18 23.299 -16.361 -6.753 1.00 73.41 H new ATOM 0 HB3 HIS A 18 22.844 -15.110 -7.894 1.00 73.41 H new ATOM 0 HD2 HIS A 18 26.136 -16.899 -6.663 1.00 31.31 H new ATOM 0 HE1 HIS A 18 26.926 -14.951 -10.347 1.00 64.42 H new ATOM 0 HE2 HIS A 18 27.870 -16.509 -8.569 1.00 63.51 H new ATOM 254 N ASP A 19 23.767 -12.572 -7.677 1.00 72.31 N ATOM 255 CA ASP A 19 24.280 -11.342 -8.268 1.00 0.44 C ATOM 256 C ASP A 19 24.314 -10.217 -7.237 1.00 71.31 C ATOM 257 O ASP A 19 25.217 -9.381 -7.246 1.00 11.13 O ATOM 258 CB ASP A 19 23.421 -10.928 -9.464 1.00 24.01 C ATOM 259 CG ASP A 19 24.039 -9.792 -10.255 1.00 2.55 C ATOM 260 OD1 ASP A 19 25.194 -9.941 -10.705 1.00 64.14 O ATOM 261 OD2 ASP A 19 23.367 -8.753 -10.423 1.00 42.22 O ATOM 0 H ASP A 19 23.002 -13.002 -8.196 1.00 72.31 H new ATOM 0 HA ASP A 19 25.298 -11.529 -8.610 1.00 0.44 H new ATOM 0 HB2 ASP A 19 23.277 -11.787 -10.119 1.00 24.01 H new ATOM 0 HB3 ASP A 19 22.434 -10.627 -9.112 1.00 24.01 H new ATOM 266 N SER A 20 23.323 -10.204 -6.351 1.00 2.40 N ATOM 267 CA SER A 20 23.237 -9.179 -5.317 1.00 32.22 C ATOM 268 C SER A 20 24.492 -9.175 -4.450 1.00 22.21 C ATOM 269 O SER A 20 24.978 -8.119 -4.045 1.00 40.24 O ATOM 270 CB SER A 20 22.001 -9.409 -4.444 1.00 44.40 C ATOM 271 OG SER A 20 22.088 -10.642 -3.751 1.00 41.15 O ATOM 0 H SER A 20 22.569 -10.891 -6.328 1.00 2.40 H new ATOM 0 HA SER A 20 23.152 -8.209 -5.807 1.00 32.22 H new ATOM 0 HB2 SER A 20 21.900 -8.593 -3.729 1.00 44.40 H new ATOM 0 HB3 SER A 20 21.106 -9.400 -5.066 1.00 44.40 H new ATOM 0 HG SER A 20 21.287 -10.764 -3.199 1.00 41.15 H new ATOM 277 N VAL A 21 25.013 -10.365 -4.168 1.00 61.33 N ATOM 278 CA VAL A 21 26.213 -10.501 -3.350 1.00 54.45 C ATOM 279 C VAL A 21 27.392 -9.767 -3.979 1.00 12.32 C ATOM 280 O VAL A 21 28.314 -9.340 -3.284 1.00 10.24 O ATOM 281 CB VAL A 21 26.591 -11.980 -3.150 1.00 31.14 C ATOM 282 CG1 VAL A 21 27.722 -12.110 -2.140 1.00 74.14 C ATOM 283 CG2 VAL A 21 25.377 -12.785 -2.710 1.00 4.14 C ATOM 0 H VAL A 21 24.623 -11.249 -4.494 1.00 61.33 H new ATOM 0 HA VAL A 21 25.987 -10.057 -2.380 1.00 54.45 H new ATOM 0 HB VAL A 21 26.938 -12.381 -4.102 1.00 31.14 H new ATOM 0 HG11 VAL A 21 27.976 -13.162 -2.011 1.00 74.14 H new ATOM 0 HG12 VAL A 21 28.596 -11.567 -2.501 1.00 74.14 H new ATOM 0 HG13 VAL A 21 27.405 -11.694 -1.184 1.00 74.14 H new ATOM 0 HG21 VAL A 21 25.662 -13.828 -2.573 1.00 4.14 H new ATOM 0 HG22 VAL A 21 24.998 -12.386 -1.769 1.00 4.14 H new ATOM 0 HG23 VAL A 21 24.600 -12.718 -3.472 1.00 4.14 H new ATOM 293 N LYS A 22 27.356 -9.622 -5.299 1.00 61.32 N ATOM 294 CA LYS A 22 28.421 -8.938 -6.024 1.00 34.14 C ATOM 295 C LYS A 22 28.030 -7.496 -6.329 1.00 45.54 C ATOM 296 O LYS A 22 28.892 -6.630 -6.491 1.00 14.42 O ATOM 297 CB LYS A 22 28.738 -9.679 -7.325 1.00 13.42 C ATOM 298 CG LYS A 22 30.085 -9.310 -7.922 1.00 11.14 C ATOM 299 CD LYS A 22 30.539 -10.333 -8.949 1.00 33.52 C ATOM 300 CE LYS A 22 31.097 -11.582 -8.283 1.00 11.22 C ATOM 301 NZ LYS A 22 31.638 -12.547 -9.279 1.00 60.22 N ATOM 0 H LYS A 22 26.600 -9.969 -5.889 1.00 61.32 H new ATOM 0 HA LYS A 22 29.310 -8.929 -5.393 1.00 34.14 H new ATOM 0 HB2 LYS A 22 28.715 -10.752 -7.137 1.00 13.42 H new ATOM 0 HB3 LYS A 22 27.956 -9.466 -8.054 1.00 13.42 H new ATOM 0 HG2 LYS A 22 30.020 -8.328 -8.390 1.00 11.14 H new ATOM 0 HG3 LYS A 22 30.828 -9.236 -7.128 1.00 11.14 H new ATOM 0 HD2 LYS A 22 29.700 -10.605 -9.589 1.00 33.52 H new ATOM 0 HD3 LYS A 22 31.300 -9.891 -9.592 1.00 33.52 H new ATOM 0 HE2 LYS A 22 31.885 -11.300 -7.585 1.00 11.22 H new ATOM 0 HE3 LYS A 22 30.312 -12.064 -7.700 1.00 11.22 H new ATOM 0 HZ1 LYS A 22 32.009 -13.384 -8.786 1.00 60.22 H new ATOM 0 HZ2 LYS A 22 30.880 -12.836 -9.930 1.00 60.22 H new ATOM 0 HZ3 LYS A 22 32.404 -12.096 -9.819 1.00 60.22 H new ATOM 315 N LEU A 23 26.729 -7.243 -6.406 1.00 75.34 N ATOM 316 CA LEU A 23 26.224 -5.904 -6.691 1.00 61.42 C ATOM 317 C LEU A 23 24.720 -5.826 -6.450 1.00 70.52 C ATOM 318 O LEU A 23 23.926 -6.302 -7.260 1.00 73.23 O ATOM 319 CB LEU A 23 26.541 -5.515 -8.136 1.00 64.21 C ATOM 320 CG LEU A 23 26.722 -4.021 -8.404 1.00 40.35 C ATOM 321 CD1 LEU A 23 25.450 -3.260 -8.065 1.00 53.13 C ATOM 322 CD2 LEU A 23 27.900 -3.475 -7.610 1.00 52.24 C ATOM 0 H LEU A 23 26.003 -7.948 -6.275 1.00 75.34 H new ATOM 0 HA LEU A 23 26.718 -5.205 -6.016 1.00 61.42 H new ATOM 0 HB2 LEU A 23 27.452 -6.031 -8.439 1.00 64.21 H new ATOM 0 HB3 LEU A 23 25.739 -5.884 -8.775 1.00 64.21 H new ATOM 0 HG LEU A 23 26.931 -3.885 -9.465 1.00 40.35 H new ATOM 0 HD11 LEU A 23 25.598 -2.198 -8.262 1.00 53.13 H new ATOM 0 HD12 LEU A 23 24.629 -3.632 -8.678 1.00 53.13 H new ATOM 0 HD13 LEU A 23 25.210 -3.403 -7.011 1.00 53.13 H new ATOM 0 HD21 LEU A 23 28.014 -2.410 -7.813 1.00 52.24 H new ATOM 0 HD22 LEU A 23 27.721 -3.624 -6.545 1.00 52.24 H new ATOM 0 HD23 LEU A 23 28.810 -3.999 -7.902 1.00 52.24 H new ATOM 334 N GLY A 24 24.336 -5.221 -5.331 1.00 14.34 N ATOM 335 CA GLY A 24 22.928 -5.089 -5.004 1.00 33.40 C ATOM 336 C GLY A 24 22.701 -4.730 -3.549 1.00 2.20 C ATOM 337 O GLY A 24 22.263 -5.564 -2.756 1.00 11.32 O ATOM 0 H GLY A 24 24.975 -4.820 -4.644 1.00 14.34 H new ATOM 0 HA2 GLY A 24 22.481 -4.323 -5.638 1.00 33.40 H new ATOM 0 HA3 GLY A 24 22.417 -6.025 -5.228 1.00 33.40 H new ATOM 341 N THR A 25 23.002 -3.484 -3.195 1.00 31.10 N ATOM 342 CA THR A 25 22.832 -3.017 -1.825 1.00 55.52 C ATOM 343 C THR A 25 21.360 -3.008 -1.426 1.00 43.22 C ATOM 344 O THR A 25 21.026 -3.132 -0.248 1.00 41.40 O ATOM 345 CB THR A 25 23.411 -1.601 -1.638 1.00 73.54 C ATOM 346 OG1 THR A 25 23.296 -1.202 -0.268 1.00 65.30 O ATOM 347 CG2 THR A 25 22.688 -0.599 -2.526 1.00 33.42 C ATOM 0 H THR A 25 23.365 -2.781 -3.838 1.00 31.10 H new ATOM 0 HA THR A 25 23.376 -3.712 -1.185 1.00 55.52 H new ATOM 0 HB THR A 25 24.463 -1.622 -1.923 1.00 73.54 H new ATOM 0 HG1 THR A 25 23.667 -0.302 -0.157 1.00 65.30 H new ATOM 0 HG21 THR A 25 23.114 0.393 -2.377 1.00 33.42 H new ATOM 0 HG22 THR A 25 22.802 -0.890 -3.570 1.00 33.42 H new ATOM 0 HG23 THR A 25 21.629 -0.582 -2.268 1.00 33.42 H new ATOM 355 N SER A 26 20.485 -2.861 -2.415 1.00 75.54 N ATOM 356 CA SER A 26 19.048 -2.834 -2.167 1.00 10.35 C ATOM 357 C SER A 26 18.432 -4.212 -2.386 1.00 32.00 C ATOM 358 O SER A 26 17.242 -4.332 -2.679 1.00 70.32 O ATOM 359 CB SER A 26 18.371 -1.809 -3.078 1.00 52.25 C ATOM 360 OG SER A 26 18.987 -1.776 -4.354 1.00 55.13 O ATOM 0 H SER A 26 20.746 -2.759 -3.396 1.00 75.54 H new ATOM 0 HA SER A 26 18.889 -2.546 -1.128 1.00 10.35 H new ATOM 0 HB2 SER A 26 17.315 -2.056 -3.187 1.00 52.25 H new ATOM 0 HB3 SER A 26 18.422 -0.821 -2.620 1.00 52.25 H new ATOM 0 HG SER A 26 18.535 -1.114 -4.918 1.00 55.13 H new ATOM 366 N ILE A 27 19.250 -5.249 -2.242 1.00 4.32 N ATOM 367 CA ILE A 27 18.787 -6.619 -2.423 1.00 14.41 C ATOM 368 C ILE A 27 19.350 -7.537 -1.344 1.00 63.00 C ATOM 369 O ILE A 27 18.643 -8.391 -0.808 1.00 41.44 O ATOM 370 CB ILE A 27 19.181 -7.168 -3.807 1.00 31.24 C ATOM 371 CG1 ILE A 27 18.611 -6.280 -4.914 1.00 15.41 C ATOM 372 CG2 ILE A 27 18.694 -8.601 -3.966 1.00 0.31 C ATOM 373 CD1 ILE A 27 19.585 -5.237 -5.414 1.00 3.40 C ATOM 0 H ILE A 27 20.237 -5.166 -2.000 1.00 4.32 H new ATOM 0 HA ILE A 27 17.700 -6.598 -2.346 1.00 14.41 H new ATOM 0 HB ILE A 27 20.268 -7.163 -3.888 1.00 31.24 H new ATOM 0 HG12 ILE A 27 18.303 -6.908 -5.750 1.00 15.41 H new ATOM 0 HG13 ILE A 27 17.716 -5.781 -4.543 1.00 15.41 H new ATOM 0 HG21 ILE A 27 18.980 -8.975 -4.949 1.00 0.31 H new ATOM 0 HG22 ILE A 27 19.144 -9.226 -3.195 1.00 0.31 H new ATOM 0 HG23 ILE A 27 17.609 -8.629 -3.868 1.00 0.31 H new ATOM 0 HD11 ILE A 27 19.113 -4.644 -6.198 1.00 3.40 H new ATOM 0 HD12 ILE A 27 19.874 -4.585 -4.590 1.00 3.40 H new ATOM 0 HD13 ILE A 27 20.471 -5.729 -5.815 1.00 3.40 H new ATOM 385 N VAL A 28 20.629 -7.355 -1.028 1.00 54.11 N ATOM 386 CA VAL A 28 21.288 -8.165 -0.011 1.00 15.04 C ATOM 387 C VAL A 28 20.825 -7.773 1.388 1.00 4.23 C ATOM 388 O VAL A 28 20.912 -8.565 2.327 1.00 73.14 O ATOM 389 CB VAL A 28 22.820 -8.029 -0.090 1.00 53.22 C ATOM 390 CG1 VAL A 28 23.323 -8.449 -1.463 1.00 14.11 C ATOM 391 CG2 VAL A 28 23.245 -6.604 0.229 1.00 12.43 C ATOM 0 H VAL A 28 21.229 -6.653 -1.462 1.00 54.11 H new ATOM 0 HA VAL A 28 21.013 -9.202 -0.205 1.00 15.04 H new ATOM 0 HB VAL A 28 23.265 -8.692 0.652 1.00 53.22 H new ATOM 0 HG11 VAL A 28 24.408 -8.346 -1.500 1.00 14.11 H new ATOM 0 HG12 VAL A 28 23.050 -9.488 -1.648 1.00 14.11 H new ATOM 0 HG13 VAL A 28 22.872 -7.814 -2.226 1.00 14.11 H new ATOM 0 HG21 VAL A 28 24.331 -6.526 0.169 1.00 12.43 H new ATOM 0 HG22 VAL A 28 22.791 -5.920 -0.488 1.00 12.43 H new ATOM 0 HG23 VAL A 28 22.918 -6.344 1.236 1.00 12.43 H new ATOM 401 N ASP A 29 20.334 -6.546 1.521 1.00 43.44 N ATOM 402 CA ASP A 29 19.856 -6.048 2.805 1.00 4.33 C ATOM 403 C ASP A 29 18.341 -6.183 2.911 1.00 74.42 C ATOM 404 O ASP A 29 17.696 -5.470 3.680 1.00 20.34 O ATOM 405 CB ASP A 29 20.264 -4.586 2.994 1.00 44.35 C ATOM 406 CG ASP A 29 21.758 -4.377 2.839 1.00 51.13 C ATOM 407 OD1 ASP A 29 22.183 -3.210 2.703 1.00 25.44 O ATOM 408 OD2 ASP A 29 22.501 -5.380 2.854 1.00 45.13 O ATOM 0 H ASP A 29 20.257 -5.877 0.755 1.00 43.44 H new ATOM 0 HA ASP A 29 20.312 -6.649 3.591 1.00 4.33 H new ATOM 0 HB2 ASP A 29 19.736 -3.968 2.268 1.00 44.35 H new ATOM 0 HB3 ASP A 29 19.954 -4.250 3.984 1.00 44.35 H new ATOM 413 N ILE A 30 17.778 -7.102 2.132 1.00 3.42 N ATOM 414 CA ILE A 30 16.339 -7.330 2.139 1.00 73.15 C ATOM 415 C ILE A 30 16.018 -8.810 2.316 1.00 72.30 C ATOM 416 O ILE A 30 15.073 -9.172 3.017 1.00 32.11 O ATOM 417 CB ILE A 30 15.683 -6.826 0.839 1.00 21.42 C ATOM 418 CG1 ILE A 30 15.955 -5.333 0.651 1.00 50.52 C ATOM 419 CG2 ILE A 30 14.187 -7.099 0.861 1.00 75.32 C ATOM 420 CD1 ILE A 30 15.417 -4.474 1.774 1.00 74.11 C ATOM 0 H ILE A 30 18.297 -7.700 1.489 1.00 3.42 H new ATOM 0 HA ILE A 30 15.935 -6.769 2.982 1.00 73.15 H new ATOM 0 HB ILE A 30 16.118 -7.364 -0.003 1.00 21.42 H new ATOM 0 HG12 ILE A 30 17.030 -5.176 0.567 1.00 50.52 H new ATOM 0 HG13 ILE A 30 15.511 -5.007 -0.290 1.00 50.52 H new ATOM 0 HG21 ILE A 30 13.738 -6.737 -0.064 1.00 75.32 H new ATOM 0 HG22 ILE A 30 14.014 -8.171 0.953 1.00 75.32 H new ATOM 0 HG23 ILE A 30 13.736 -6.584 1.709 1.00 75.32 H new ATOM 0 HD11 ILE A 30 15.646 -3.427 1.574 1.00 74.11 H new ATOM 0 HD12 ILE A 30 14.337 -4.602 1.844 1.00 74.11 H new ATOM 0 HD13 ILE A 30 15.880 -4.773 2.715 1.00 74.11 H new ATOM 432 N VAL A 31 16.812 -9.663 1.677 1.00 63.20 N ATOM 433 CA VAL A 31 16.615 -11.105 1.766 1.00 23.12 C ATOM 434 C VAL A 31 17.168 -11.655 3.076 1.00 34.24 C ATOM 435 O VAL A 31 16.730 -12.700 3.556 1.00 32.41 O ATOM 436 CB VAL A 31 17.288 -11.837 0.590 1.00 24.43 C ATOM 437 CG1 VAL A 31 16.752 -11.323 -0.737 1.00 2.32 C ATOM 438 CG2 VAL A 31 18.800 -11.681 0.661 1.00 51.23 C ATOM 0 H VAL A 31 17.598 -9.380 1.092 1.00 63.20 H new ATOM 0 HA VAL A 31 15.540 -11.281 1.726 1.00 23.12 H new ATOM 0 HB VAL A 31 17.051 -12.899 0.662 1.00 24.43 H new ATOM 0 HG11 VAL A 31 17.239 -11.852 -1.556 1.00 2.32 H new ATOM 0 HG12 VAL A 31 15.676 -11.492 -0.785 1.00 2.32 H new ATOM 0 HG13 VAL A 31 16.956 -10.256 -0.823 1.00 2.32 H new ATOM 0 HG21 VAL A 31 19.260 -12.204 -0.177 1.00 51.23 H new ATOM 0 HG22 VAL A 31 19.059 -10.623 0.615 1.00 51.23 H new ATOM 0 HG23 VAL A 31 19.166 -12.103 1.597 1.00 51.23 H new ATOM 448 N ALA A 32 18.132 -10.944 3.651 1.00 51.52 N ATOM 449 CA ALA A 32 18.743 -11.359 4.907 1.00 11.03 C ATOM 450 C ALA A 32 18.425 -10.372 6.025 1.00 13.22 C ATOM 451 O ALA A 32 18.177 -10.768 7.163 1.00 10.53 O ATOM 452 CB ALA A 32 20.248 -11.503 4.740 1.00 3.30 C ATOM 0 H ALA A 32 18.507 -10.077 3.266 1.00 51.52 H new ATOM 0 HA ALA A 32 18.325 -12.327 5.183 1.00 11.03 H new ATOM 0 HB1 ALA A 32 20.691 -11.813 5.686 1.00 3.30 H new ATOM 0 HB2 ALA A 32 20.459 -12.252 3.977 1.00 3.30 H new ATOM 0 HB3 ALA A 32 20.674 -10.546 4.437 1.00 3.30 H new ATOM 458 N ASN A 33 18.434 -9.085 5.693 1.00 61.15 N ATOM 459 CA ASN A 33 18.148 -8.041 6.670 1.00 54.14 C ATOM 460 C ASN A 33 16.661 -7.699 6.681 1.00 73.44 C ATOM 461 O ASN A 33 15.990 -7.833 7.703 1.00 11.11 O ATOM 462 CB ASN A 33 18.968 -6.787 6.362 1.00 2.31 C ATOM 463 CG ASN A 33 20.278 -6.751 7.126 1.00 71.01 C ATOM 464 OD1 ASN A 33 20.983 -7.756 7.218 1.00 43.22 O ATOM 465 ND2 ASN A 33 20.609 -5.590 7.679 1.00 54.22 N ATOM 0 H ASN A 33 18.636 -8.740 4.755 1.00 61.15 H new ATOM 0 HA ASN A 33 18.424 -8.415 7.656 1.00 54.14 H new ATOM 0 HB2 ASN A 33 19.173 -6.744 5.292 1.00 2.31 H new ATOM 0 HB3 ASN A 33 18.381 -5.902 6.610 1.00 2.31 H new ATOM 0 HD21 ASN A 33 21.478 -5.505 8.206 1.00 54.22 H new ATOM 0 HD22 ASN A 33 19.994 -4.783 7.577 1.00 54.22 H new ATOM 472 N GLY A 34 16.152 -7.258 5.534 1.00 12.02 N ATOM 473 CA GLY A 34 14.748 -6.905 5.433 1.00 11.40 C ATOM 474 C GLY A 34 13.833 -8.047 5.825 1.00 33.43 C ATOM 475 O GLY A 34 12.705 -7.826 6.268 1.00 45.11 O ATOM 0 H GLY A 34 16.687 -7.139 4.674 1.00 12.02 H new ATOM 0 HA2 GLY A 34 14.546 -6.046 6.073 1.00 11.40 H new ATOM 0 HA3 GLY A 34 14.526 -6.600 4.410 1.00 11.40 H new ATOM 479 N VAL A 35 14.317 -9.274 5.661 1.00 30.54 N ATOM 480 CA VAL A 35 13.534 -10.457 6.001 1.00 44.10 C ATOM 481 C VAL A 35 13.168 -10.467 7.481 1.00 70.02 C ATOM 482 O VAL A 35 12.214 -11.127 7.890 1.00 13.33 O ATOM 483 CB VAL A 35 14.298 -11.751 5.664 1.00 61.34 C ATOM 484 CG1 VAL A 35 15.453 -11.958 6.632 1.00 51.12 C ATOM 485 CG2 VAL A 35 13.356 -12.945 5.682 1.00 31.40 C ATOM 0 H VAL A 35 15.248 -9.475 5.295 1.00 30.54 H new ATOM 0 HA VAL A 35 12.623 -10.416 5.405 1.00 44.10 H new ATOM 0 HB VAL A 35 14.711 -11.657 4.659 1.00 61.34 H new ATOM 0 HG11 VAL A 35 15.981 -12.877 6.378 1.00 51.12 H new ATOM 0 HG12 VAL A 35 16.140 -11.115 6.564 1.00 51.12 H new ATOM 0 HG13 VAL A 35 15.067 -12.031 7.649 1.00 51.12 H new ATOM 0 HG21 VAL A 35 13.912 -13.851 5.442 1.00 31.40 H new ATOM 0 HG22 VAL A 35 12.912 -13.044 6.673 1.00 31.40 H new ATOM 0 HG23 VAL A 35 12.567 -12.797 4.944 1.00 31.40 H new ATOM 495 N GLY A 36 13.934 -9.730 8.280 1.00 53.23 N ATOM 496 CA GLY A 36 13.674 -9.667 9.706 1.00 35.30 C ATOM 497 C GLY A 36 12.429 -8.866 10.034 1.00 43.11 C ATOM 498 O GLY A 36 11.993 -8.825 11.185 1.00 24.12 O ATOM 0 H GLY A 36 14.730 -9.176 7.965 1.00 53.23 H new ATOM 0 HA2 GLY A 36 13.565 -10.678 10.097 1.00 35.30 H new ATOM 0 HA3 GLY A 36 14.532 -9.221 10.209 1.00 35.30 H new ATOM 502 N LEU A 37 11.856 -8.225 9.021 1.00 64.20 N ATOM 503 CA LEU A 37 10.655 -7.419 9.207 1.00 0.11 C ATOM 504 C LEU A 37 9.398 -8.255 8.985 1.00 5.32 C ATOM 505 O LEU A 37 8.352 -7.993 9.581 1.00 44.35 O ATOM 506 CB LEU A 37 10.664 -6.226 8.249 1.00 31.32 C ATOM 507 CG LEU A 37 11.830 -5.250 8.404 1.00 1.42 C ATOM 508 CD1 LEU A 37 11.948 -4.360 7.176 1.00 0.14 C ATOM 509 CD2 LEU A 37 11.658 -4.408 9.660 1.00 34.13 C ATOM 0 H LEU A 37 12.204 -8.248 8.062 1.00 64.20 H new ATOM 0 HA LEU A 37 10.649 -7.053 10.234 1.00 0.11 H new ATOM 0 HB2 LEU A 37 10.668 -6.606 7.227 1.00 31.32 H new ATOM 0 HB3 LEU A 37 9.734 -5.673 8.380 1.00 31.32 H new ATOM 0 HG LEU A 37 12.750 -5.826 8.500 1.00 1.42 H new ATOM 0 HD11 LEU A 37 12.783 -3.672 7.304 1.00 0.14 H new ATOM 0 HD12 LEU A 37 12.119 -4.977 6.294 1.00 0.14 H new ATOM 0 HD13 LEU A 37 11.026 -3.792 7.048 1.00 0.14 H new ATOM 0 HD21 LEU A 37 12.497 -3.719 9.754 1.00 34.13 H new ATOM 0 HD22 LEU A 37 10.729 -3.841 9.594 1.00 34.13 H new ATOM 0 HD23 LEU A 37 11.624 -5.060 10.533 1.00 34.13 H new