USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -32:sc= 0.245 USER MOD Single : A 15 ASN : amide:sc= -0.308 K(o=-0.31,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -90:sc= 0.372 USER MOD Single : A 36 THR OG1 : rot -8:sc= 0.364 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 2 25.240 -6.276 -16.515 1.00 50.12 N ATOM 9 CA SER A 2 25.717 -7.257 -15.548 1.00 13.41 C ATOM 10 C SER A 2 24.882 -7.213 -14.272 1.00 74.14 C ATOM 11 O SER A 2 24.192 -8.177 -13.937 1.00 3.21 O ATOM 12 CB SER A 2 27.190 -7.003 -15.215 1.00 23.24 C ATOM 13 OG SER A 2 27.739 -8.080 -14.477 1.00 42.31 O ATOM 0 HA SER A 2 25.617 -8.247 -15.993 1.00 13.41 H new ATOM 0 HB2 SER A 2 27.756 -6.864 -16.136 1.00 23.24 H new ATOM 0 HB3 SER A 2 27.283 -6.081 -14.642 1.00 23.24 H new ATOM 0 HG SER A 2 28.681 -7.894 -14.278 1.00 42.31 H new ATOM 18 N GLN A 3 24.950 -6.090 -13.565 1.00 22.23 N ATOM 19 CA GLN A 3 24.201 -5.921 -12.326 1.00 34.35 C ATOM 20 C GLN A 3 23.683 -4.493 -12.194 1.00 42.11 C ATOM 21 O GLN A 3 23.594 -3.953 -11.091 1.00 43.44 O ATOM 22 CB GLN A 3 25.077 -6.272 -11.123 1.00 73.21 C ATOM 23 CG GLN A 3 25.240 -7.768 -10.905 1.00 3.31 C ATOM 24 CD GLN A 3 26.489 -8.110 -10.117 1.00 50.32 C ATOM 25 OE1 GLN A 3 27.609 -7.932 -10.597 1.00 44.24 O ATOM 26 NE2 GLN A 3 26.303 -8.604 -8.898 1.00 54.14 N ATOM 0 H GLN A 3 25.516 -5.284 -13.829 1.00 22.23 H new ATOM 0 HA GLN A 3 23.346 -6.597 -12.353 1.00 34.35 H new ATOM 0 HB2 GLN A 3 26.061 -5.823 -11.258 1.00 73.21 H new ATOM 0 HB3 GLN A 3 24.644 -5.828 -10.227 1.00 73.21 H new ATOM 0 HG2 GLN A 3 24.366 -8.152 -10.378 1.00 3.31 H new ATOM 0 HG3 GLN A 3 25.276 -8.270 -11.872 1.00 3.31 H new ATOM 0 HE21 GLN A 3 25.357 -8.735 -8.540 1.00 54.14 H new ATOM 0 HE22 GLN A 3 27.106 -8.852 -8.320 1.00 54.14 H new ATOM 33 N LYS A 4 23.343 -3.884 -13.325 1.00 41.13 N ATOM 34 CA LYS A 4 22.833 -2.519 -13.336 1.00 4.43 C ATOM 35 C LYS A 4 21.311 -2.504 -13.237 1.00 51.22 C ATOM 36 O LYS A 4 20.722 -1.564 -12.702 1.00 63.03 O ATOM 37 CB LYS A 4 23.278 -1.797 -14.610 1.00 3.22 C ATOM 38 CG LYS A 4 24.711 -1.295 -14.556 1.00 1.15 C ATOM 39 CD LYS A 4 25.706 -2.436 -14.676 1.00 20.10 C ATOM 40 CE LYS A 4 27.125 -1.921 -14.863 1.00 34.22 C ATOM 41 NZ LYS A 4 28.106 -3.034 -14.991 1.00 4.42 N ATOM 0 H LYS A 4 23.412 -4.315 -14.247 1.00 41.13 H new ATOM 0 HA LYS A 4 23.241 -2.000 -12.469 1.00 4.43 H new ATOM 0 HB2 LYS A 4 23.171 -2.474 -15.458 1.00 3.22 H new ATOM 0 HB3 LYS A 4 22.613 -0.953 -14.790 1.00 3.22 H new ATOM 0 HG2 LYS A 4 24.877 -0.580 -15.361 1.00 1.15 H new ATOM 0 HG3 LYS A 4 24.876 -0.764 -13.619 1.00 1.15 H new ATOM 0 HD2 LYS A 4 25.658 -3.057 -13.782 1.00 20.10 H new ATOM 0 HD3 LYS A 4 25.434 -3.070 -15.520 1.00 20.10 H new ATOM 0 HE2 LYS A 4 27.169 -1.294 -15.753 1.00 34.22 H new ATOM 0 HE3 LYS A 4 27.398 -1.292 -14.016 1.00 34.22 H new ATOM 0 HZ1 LYS A 4 29.061 -2.642 -15.117 1.00 4.42 H new ATOM 0 HZ2 LYS A 4 28.082 -3.618 -14.131 1.00 4.42 H new ATOM 0 HZ3 LYS A 4 27.861 -3.620 -15.815 1.00 4.42 H new ATOM 51 N LEU A 5 20.680 -3.553 -13.753 1.00 23.02 N ATOM 52 CA LEU A 5 19.225 -3.662 -13.720 1.00 13.12 C ATOM 53 C LEU A 5 18.744 -4.111 -12.345 1.00 63.23 C ATOM 54 O LEU A 5 17.694 -3.674 -11.870 1.00 75.24 O ATOM 55 CB LEU A 5 18.745 -4.646 -14.788 1.00 34.34 C ATOM 56 CG LEU A 5 17.281 -4.515 -15.212 1.00 71.35 C ATOM 57 CD1 LEU A 5 17.127 -3.436 -16.272 1.00 24.32 C ATOM 58 CD2 LEU A 5 16.753 -5.847 -15.723 1.00 35.30 C ATOM 0 H LEU A 5 21.152 -4.340 -14.199 1.00 23.02 H new ATOM 0 HA LEU A 5 18.806 -2.677 -13.927 1.00 13.12 H new ATOM 0 HB2 LEU A 5 19.371 -4.525 -15.672 1.00 34.34 H new ATOM 0 HB3 LEU A 5 18.906 -5.659 -14.419 1.00 34.34 H new ATOM 0 HG LEU A 5 16.694 -4.225 -14.340 1.00 71.35 H new ATOM 0 HD11 LEU A 5 16.079 -3.357 -16.561 1.00 24.32 H new ATOM 0 HD12 LEU A 5 17.466 -2.481 -15.871 1.00 24.32 H new ATOM 0 HD13 LEU A 5 17.726 -3.695 -17.145 1.00 24.32 H new ATOM 0 HD21 LEU A 5 15.710 -5.735 -16.020 1.00 35.30 H new ATOM 0 HD22 LEU A 5 17.343 -6.167 -16.582 1.00 35.30 H new ATOM 0 HD23 LEU A 5 16.827 -6.595 -14.933 1.00 35.30 H new ATOM 69 N VAL A 6 19.517 -4.983 -11.708 1.00 43.42 N ATOM 70 CA VAL A 6 19.172 -5.488 -10.384 1.00 31.21 C ATOM 71 C VAL A 6 18.942 -4.345 -9.402 1.00 33.43 C ATOM 72 O VAL A 6 18.003 -4.377 -8.606 1.00 45.24 O ATOM 73 CB VAL A 6 20.274 -6.412 -9.831 1.00 24.13 C ATOM 74 CG1 VAL A 6 19.893 -6.928 -8.452 1.00 55.01 C ATOM 75 CG2 VAL A 6 20.533 -7.565 -10.788 1.00 11.32 C ATOM 0 H VAL A 6 20.388 -5.355 -12.087 1.00 43.42 H new ATOM 0 HA VAL A 6 18.250 -6.059 -10.494 1.00 31.21 H new ATOM 0 HB VAL A 6 21.194 -5.836 -9.737 1.00 24.13 H new ATOM 0 HG11 VAL A 6 20.682 -7.579 -8.076 1.00 55.01 H new ATOM 0 HG12 VAL A 6 19.762 -6.086 -7.772 1.00 55.01 H new ATOM 0 HG13 VAL A 6 18.961 -7.489 -8.518 1.00 55.01 H new ATOM 0 HG21 VAL A 6 21.314 -8.207 -10.381 1.00 11.32 H new ATOM 0 HG22 VAL A 6 19.618 -8.143 -10.917 1.00 11.32 H new ATOM 0 HG23 VAL A 6 20.853 -7.172 -11.753 1.00 11.32 H new ATOM 85 N PHE A 7 19.803 -3.336 -9.466 1.00 23.14 N ATOM 86 CA PHE A 7 19.694 -2.181 -8.582 1.00 42.14 C ATOM 87 C PHE A 7 18.320 -1.526 -8.708 1.00 55.32 C ATOM 88 O PHE A 7 17.592 -1.392 -7.725 1.00 62.12 O ATOM 89 CB PHE A 7 20.788 -1.161 -8.903 1.00 3.54 C ATOM 90 CG PHE A 7 22.057 -1.379 -8.129 1.00 32.02 C ATOM 91 CD1 PHE A 7 22.711 -2.600 -8.175 1.00 11.33 C ATOM 92 CD2 PHE A 7 22.595 -0.364 -7.355 1.00 54.15 C ATOM 93 CE1 PHE A 7 23.878 -2.803 -7.464 1.00 61.02 C ATOM 94 CE2 PHE A 7 23.762 -0.562 -6.641 1.00 5.30 C ATOM 95 CZ PHE A 7 24.405 -1.783 -6.696 1.00 13.31 C ATOM 0 H PHE A 7 20.584 -3.294 -10.121 1.00 23.14 H new ATOM 0 HA PHE A 7 19.819 -2.528 -7.556 1.00 42.14 H new ATOM 0 HB2 PHE A 7 21.011 -1.202 -9.969 1.00 3.54 H new ATOM 0 HB3 PHE A 7 20.412 -0.159 -8.694 1.00 3.54 H new ATOM 0 HD1 PHE A 7 22.304 -3.402 -8.773 1.00 11.33 H new ATOM 0 HD2 PHE A 7 22.097 0.593 -7.309 1.00 54.15 H new ATOM 0 HE1 PHE A 7 24.378 -3.759 -7.509 1.00 61.02 H new ATOM 0 HE2 PHE A 7 24.171 0.237 -6.041 1.00 5.30 H new ATOM 0 HZ PHE A 7 25.317 -1.940 -6.140 1.00 13.31 H new ATOM 104 N PHE A 8 17.975 -1.122 -9.925 1.00 50.00 N ATOM 105 CA PHE A 8 16.691 -0.480 -10.182 1.00 62.32 C ATOM 106 C PHE A 8 15.537 -1.431 -9.873 1.00 24.41 C ATOM 107 O PHE A 8 14.440 -0.998 -9.522 1.00 64.33 O ATOM 108 CB PHE A 8 16.609 -0.017 -11.637 1.00 34.11 C ATOM 109 CG PHE A 8 15.305 0.642 -11.984 1.00 1.34 C ATOM 110 CD1 PHE A 8 14.968 1.870 -11.438 1.00 24.12 C ATOM 111 CD2 PHE A 8 14.416 0.035 -12.857 1.00 52.01 C ATOM 112 CE1 PHE A 8 13.768 2.479 -11.756 1.00 44.13 C ATOM 113 CE2 PHE A 8 13.215 0.639 -13.178 1.00 61.11 C ATOM 114 CZ PHE A 8 12.892 1.864 -12.627 1.00 72.51 C ATOM 0 H PHE A 8 18.566 -1.228 -10.749 1.00 50.00 H new ATOM 0 HA PHE A 8 16.610 0.388 -9.528 1.00 62.32 H new ATOM 0 HB2 PHE A 8 17.423 0.680 -11.834 1.00 34.11 H new ATOM 0 HB3 PHE A 8 16.759 -0.875 -12.292 1.00 34.11 H new ATOM 0 HD1 PHE A 8 15.650 2.357 -10.757 1.00 24.12 H new ATOM 0 HD2 PHE A 8 14.665 -0.922 -13.292 1.00 52.01 H new ATOM 0 HE1 PHE A 8 13.516 3.436 -11.323 1.00 44.13 H new ATOM 0 HE2 PHE A 8 12.530 0.154 -13.858 1.00 61.11 H new ATOM 0 HZ PHE A 8 11.955 2.340 -12.878 1.00 72.51 H new ATOM 123 N ALA A 9 15.794 -2.727 -10.007 1.00 74.31 N ATOM 124 CA ALA A 9 14.779 -3.739 -9.741 1.00 14.03 C ATOM 125 C ALA A 9 14.448 -3.807 -8.255 1.00 42.05 C ATOM 126 O ALA A 9 13.287 -3.952 -7.875 1.00 64.15 O ATOM 127 CB ALA A 9 15.245 -5.098 -10.243 1.00 20.01 C ATOM 0 H ALA A 9 16.697 -3.102 -10.298 1.00 74.31 H new ATOM 0 HA ALA A 9 13.872 -3.458 -10.276 1.00 14.03 H new ATOM 0 HB1 ALA A 9 14.478 -5.844 -10.038 1.00 20.01 H new ATOM 0 HB2 ALA A 9 15.424 -5.047 -11.317 1.00 20.01 H new ATOM 0 HB3 ALA A 9 16.168 -5.377 -9.734 1.00 20.01 H new ATOM 133 N GLU A 10 15.476 -3.702 -7.418 1.00 15.35 N ATOM 134 CA GLU A 10 15.292 -3.754 -5.973 1.00 71.33 C ATOM 135 C GLU A 10 14.860 -2.395 -5.430 1.00 23.41 C ATOM 136 O GLU A 10 14.181 -2.310 -4.407 1.00 61.23 O ATOM 137 CB GLU A 10 16.586 -4.200 -5.287 1.00 20.42 C ATOM 138 CG GLU A 10 16.971 -5.637 -5.592 1.00 55.30 C ATOM 139 CD GLU A 10 18.365 -5.983 -5.105 1.00 32.01 C ATOM 140 OE1 GLU A 10 18.959 -5.164 -4.373 1.00 11.15 O ATOM 141 OE2 GLU A 10 18.862 -7.074 -5.457 1.00 70.24 O ATOM 0 H GLU A 10 16.444 -3.581 -7.716 1.00 15.35 H new ATOM 0 HA GLU A 10 14.506 -4.479 -5.759 1.00 71.33 H new ATOM 0 HB2 GLU A 10 17.397 -3.542 -5.597 1.00 20.42 H new ATOM 0 HB3 GLU A 10 16.475 -4.083 -4.209 1.00 20.42 H new ATOM 0 HG2 GLU A 10 16.250 -6.309 -5.126 1.00 55.30 H new ATOM 0 HG3 GLU A 10 16.914 -5.804 -6.668 1.00 55.30 H new ATOM 146 N ASP A 11 15.257 -1.334 -6.124 1.00 43.31 N ATOM 147 CA ASP A 11 14.910 0.022 -5.714 1.00 55.03 C ATOM 148 C ASP A 11 13.474 0.357 -6.105 1.00 43.32 C ATOM 149 O ASP A 11 12.687 0.817 -5.278 1.00 65.41 O ATOM 150 CB ASP A 11 15.872 1.030 -6.343 1.00 11.14 C ATOM 151 CG ASP A 11 15.942 2.329 -5.565 1.00 41.54 C ATOM 152 OD1 ASP A 11 15.238 2.444 -4.540 1.00 55.31 O ATOM 153 OD2 ASP A 11 16.699 3.231 -5.981 1.00 11.31 O ATOM 0 H ASP A 11 15.819 -1.387 -6.973 1.00 43.31 H new ATOM 0 HA ASP A 11 14.995 0.080 -4.629 1.00 55.03 H new ATOM 0 HB2 ASP A 11 16.868 0.590 -6.400 1.00 11.14 H new ATOM 0 HB3 ASP A 11 15.557 1.239 -7.365 1.00 11.14 H new ATOM 157 N VAL A 12 13.141 0.126 -7.370 1.00 33.31 N ATOM 158 CA VAL A 12 11.801 0.403 -7.871 1.00 34.43 C ATOM 159 C VAL A 12 11.487 1.894 -7.808 1.00 50.23 C ATOM 160 O VAL A 12 10.369 2.291 -7.484 1.00 72.05 O ATOM 161 CB VAL A 12 10.733 -0.369 -7.073 1.00 62.30 C ATOM 162 CG1 VAL A 12 9.414 -0.393 -7.831 1.00 63.20 C ATOM 163 CG2 VAL A 12 11.210 -1.782 -6.773 1.00 63.13 C ATOM 0 H VAL A 12 13.782 -0.253 -8.067 1.00 33.31 H new ATOM 0 HA VAL A 12 11.777 0.073 -8.910 1.00 34.43 H new ATOM 0 HB VAL A 12 10.571 0.144 -6.125 1.00 62.30 H new ATOM 0 HG11 VAL A 12 8.672 -0.943 -7.252 1.00 63.20 H new ATOM 0 HG12 VAL A 12 9.067 0.628 -7.990 1.00 63.20 H new ATOM 0 HG13 VAL A 12 9.557 -0.882 -8.795 1.00 63.20 H new ATOM 0 HG21 VAL A 12 10.443 -2.313 -6.209 1.00 63.13 H new ATOM 0 HG22 VAL A 12 11.401 -2.308 -7.708 1.00 63.13 H new ATOM 0 HG23 VAL A 12 12.128 -1.739 -6.186 1.00 63.13 H new ATOM 173 N GLY A 13 12.485 2.717 -8.120 1.00 75.23 N ATOM 174 CA GLY A 13 12.296 4.155 -8.092 1.00 73.41 C ATOM 175 C GLY A 13 12.036 4.679 -6.695 1.00 64.44 C ATOM 176 O GLY A 13 11.514 3.960 -5.842 1.00 22.22 O ATOM 0 H GLY A 13 13.420 2.413 -8.391 1.00 75.23 H new ATOM 0 HA2 GLY A 13 13.181 4.643 -8.500 1.00 73.41 H new ATOM 0 HA3 GLY A 13 11.459 4.421 -8.738 1.00 73.41 H new ATOM 180 N SER A 14 12.401 5.935 -6.457 1.00 30.32 N ATOM 181 CA SER A 14 12.208 6.553 -5.150 1.00 32.44 C ATOM 182 C SER A 14 12.239 8.073 -5.259 1.00 5.23 C ATOM 183 O SER A 14 13.188 8.720 -4.817 1.00 51.34 O ATOM 184 CB SER A 14 13.286 6.077 -4.174 1.00 4.34 C ATOM 185 OG SER A 14 13.475 4.676 -4.265 1.00 13.34 O ATOM 0 H SER A 14 12.832 6.545 -7.152 1.00 30.32 H new ATOM 0 HA SER A 14 11.230 6.254 -4.774 1.00 32.44 H new ATOM 0 HB2 SER A 14 14.225 6.588 -4.387 1.00 4.34 H new ATOM 0 HB3 SER A 14 13.002 6.343 -3.156 1.00 4.34 H new ATOM 0 HG SER A 14 12.625 4.245 -4.494 1.00 13.34 H new ATOM 190 N ASN A 15 11.193 8.640 -5.852 1.00 64.43 N ATOM 191 CA ASN A 15 11.099 10.086 -6.020 1.00 13.25 C ATOM 192 C ASN A 15 9.783 10.614 -5.460 1.00 62.20 C ATOM 193 O ASN A 15 9.764 11.325 -4.454 1.00 63.35 O ATOM 194 CB ASN A 15 11.222 10.457 -7.499 1.00 11.01 C ATOM 195 CG ASN A 15 11.482 11.936 -7.705 1.00 12.51 C ATOM 196 OD1 ASN A 15 10.555 12.718 -7.913 1.00 4.43 O ATOM 197 ND2 ASN A 15 12.751 12.327 -7.648 1.00 62.14 N ATOM 0 H ASN A 15 10.398 8.120 -6.224 1.00 64.43 H new ATOM 0 HA ASN A 15 11.919 10.545 -5.467 1.00 13.25 H new ATOM 0 HB2 ASN A 15 12.032 9.883 -7.949 1.00 11.01 H new ATOM 0 HB3 ASN A 15 10.306 10.176 -8.018 1.00 11.01 H new ATOM 0 HD21 ASN A 15 12.988 13.310 -7.779 1.00 62.14 H new ATOM 0 HD22 ASN A 15 13.488 11.644 -7.473 1.00 62.14 H new ATOM 203 N LYS A 16 8.682 10.263 -6.116 1.00 12.21 N ATOM 204 CA LYS A 16 7.361 10.700 -5.684 1.00 63.34 C ATOM 205 C LYS A 16 6.323 9.607 -5.921 1.00 23.53 C ATOM 206 O LYS A 16 5.872 8.951 -4.983 1.00 1.21 O ATOM 207 CB LYS A 16 6.953 11.974 -6.427 1.00 42.12 C ATOM 208 CG LYS A 16 7.737 13.203 -6.000 1.00 3.44 C ATOM 209 CD LYS A 16 6.923 14.474 -6.178 1.00 53.25 C ATOM 210 CE LYS A 16 5.914 14.651 -5.054 1.00 62.44 C ATOM 211 NZ LYS A 16 6.520 15.305 -3.861 1.00 32.05 N ATOM 0 H LYS A 16 8.679 9.676 -6.950 1.00 12.21 H new ATOM 0 HA LYS A 16 7.407 10.909 -4.615 1.00 63.34 H new ATOM 0 HB2 LYS A 16 7.089 11.820 -7.497 1.00 42.12 H new ATOM 0 HB3 LYS A 16 5.891 12.156 -6.264 1.00 42.12 H new ATOM 0 HG2 LYS A 16 8.032 13.102 -4.956 1.00 3.44 H new ATOM 0 HG3 LYS A 16 8.654 13.272 -6.585 1.00 3.44 H new ATOM 0 HD2 LYS A 16 7.591 15.334 -6.207 1.00 53.25 H new ATOM 0 HD3 LYS A 16 6.402 14.443 -7.135 1.00 53.25 H new ATOM 0 HE2 LYS A 16 5.076 15.250 -5.410 1.00 62.44 H new ATOM 0 HE3 LYS A 16 5.513 13.678 -4.770 1.00 62.44 H new ATOM 0 HZ1 LYS A 16 5.800 15.407 -3.118 1.00 32.05 H new ATOM 0 HZ2 LYS A 16 7.304 14.721 -3.506 1.00 32.05 H new ATOM 0 HZ3 LYS A 16 6.880 16.244 -4.125 1.00 32.05 H new ATOM 221 N GLY A 17 5.947 9.418 -7.182 1.00 34.30 N ATOM 222 CA GLY A 17 4.966 8.402 -7.519 1.00 40.20 C ATOM 223 C GLY A 17 5.527 6.998 -7.422 1.00 61.15 C ATOM 224 O GLY A 17 4.802 6.053 -7.113 1.00 50.44 O ATOM 0 H GLY A 17 6.304 9.950 -7.976 1.00 34.30 H new ATOM 0 HA2 GLY A 17 4.109 8.494 -6.852 1.00 40.20 H new ATOM 0 HA3 GLY A 17 4.602 8.575 -8.532 1.00 40.20 H new ATOM 228 N ALA A 18 6.822 6.860 -7.687 1.00 35.15 N ATOM 229 CA ALA A 18 7.481 5.561 -7.628 1.00 60.41 C ATOM 230 C ALA A 18 7.212 4.870 -6.296 1.00 63.42 C ATOM 231 O ALA A 18 6.777 3.718 -6.260 1.00 41.23 O ATOM 232 CB ALA A 18 8.977 5.717 -7.852 1.00 53.42 C ATOM 0 H ALA A 18 7.436 7.633 -7.945 1.00 35.15 H new ATOM 0 HA ALA A 18 7.070 4.936 -8.421 1.00 60.41 H new ATOM 0 HB1 ALA A 18 9.456 4.739 -7.805 1.00 53.42 H new ATOM 0 HB2 ALA A 18 9.154 6.161 -8.832 1.00 53.42 H new ATOM 0 HB3 ALA A 18 9.395 6.363 -7.080 1.00 53.42 H new ATOM 238 N ILE A 19 7.473 5.580 -5.203 1.00 13.01 N ATOM 239 CA ILE A 19 7.258 5.034 -3.868 1.00 13.52 C ATOM 240 C ILE A 19 5.851 4.467 -3.726 1.00 41.01 C ATOM 241 O ILE A 19 5.668 3.337 -3.274 1.00 41.34 O ATOM 242 CB ILE A 19 7.483 6.101 -2.781 1.00 10.53 C ATOM 243 CG1 ILE A 19 8.897 6.678 -2.886 1.00 41.23 C ATOM 244 CG2 ILE A 19 7.247 5.509 -1.400 1.00 31.04 C ATOM 245 CD1 ILE A 19 8.938 8.189 -2.841 1.00 62.51 C ATOM 0 H ILE A 19 7.833 6.534 -5.216 1.00 13.01 H new ATOM 0 HA ILE A 19 7.984 4.232 -3.734 1.00 13.52 H new ATOM 0 HB ILE A 19 6.769 6.910 -2.934 1.00 10.53 H new ATOM 0 HG12 ILE A 19 9.504 6.282 -2.072 1.00 41.23 H new ATOM 0 HG13 ILE A 19 9.351 6.338 -3.817 1.00 41.23 H new ATOM 0 HG21 ILE A 19 7.410 6.276 -0.643 1.00 31.04 H new ATOM 0 HG22 ILE A 19 6.223 5.143 -1.331 1.00 31.04 H new ATOM 0 HG23 ILE A 19 7.939 4.683 -1.235 1.00 31.04 H new ATOM 0 HD11 ILE A 19 9.971 8.527 -2.920 1.00 62.51 H new ATOM 0 HD12 ILE A 19 8.359 8.594 -3.671 1.00 62.51 H new ATOM 0 HD13 ILE A 19 8.514 8.537 -1.899 1.00 62.51 H new ATOM 256 N ILE A 20 4.858 5.259 -4.117 1.00 24.15 N ATOM 257 CA ILE A 20 3.466 4.835 -4.035 1.00 33.23 C ATOM 258 C ILE A 20 3.243 3.531 -4.793 1.00 12.44 C ATOM 259 O ILE A 20 2.742 2.555 -4.237 1.00 33.14 O ATOM 260 CB ILE A 20 2.516 5.911 -4.597 1.00 73.25 C ATOM 261 CG1 ILE A 20 2.678 7.219 -3.820 1.00 25.33 C ATOM 262 CG2 ILE A 20 1.074 5.427 -4.536 1.00 53.50 C ATOM 263 CD1 ILE A 20 2.659 8.449 -4.701 1.00 43.03 C ATOM 0 H ILE A 20 4.992 6.197 -4.494 1.00 24.15 H new ATOM 0 HA ILE A 20 3.244 4.681 -2.979 1.00 33.23 H new ATOM 0 HB ILE A 20 2.773 6.095 -5.640 1.00 73.25 H new ATOM 0 HG12 ILE A 20 1.878 7.297 -3.083 1.00 25.33 H new ATOM 0 HG13 ILE A 20 3.618 7.191 -3.268 1.00 25.33 H new ATOM 0 HG21 ILE A 20 0.414 6.197 -4.936 1.00 53.50 H new ATOM 0 HG22 ILE A 20 0.970 4.517 -5.127 1.00 53.50 H new ATOM 0 HG23 ILE A 20 0.803 5.220 -3.501 1.00 53.50 H new ATOM 0 HD11 ILE A 20 2.779 9.340 -4.085 1.00 43.03 H new ATOM 0 HD12 ILE A 20 3.476 8.394 -5.421 1.00 43.03 H new ATOM 0 HD13 ILE A 20 1.709 8.501 -5.233 1.00 43.03 H new ATOM 274 N GLY A 21 3.622 3.522 -6.069 1.00 64.55 N ATOM 275 CA GLY A 21 3.456 2.332 -6.882 1.00 35.14 C ATOM 276 C GLY A 21 4.218 1.142 -6.332 1.00 64.11 C ATOM 277 O GLY A 21 3.760 0.003 -6.428 1.00 3.13 O ATOM 0 H GLY A 21 4.040 4.317 -6.552 1.00 64.55 H new ATOM 0 HA2 GLY A 21 2.397 2.084 -6.945 1.00 35.14 H new ATOM 0 HA3 GLY A 21 3.795 2.539 -7.897 1.00 35.14 H new ATOM 281 N LEU A 22 5.385 1.406 -5.753 1.00 33.30 N ATOM 282 CA LEU A 22 6.213 0.347 -5.185 1.00 31.14 C ATOM 283 C LEU A 22 5.489 -0.357 -4.041 1.00 2.44 C ATOM 284 O LEU A 22 5.346 -1.578 -4.043 1.00 34.33 O ATOM 285 CB LEU A 22 7.540 0.922 -4.687 1.00 4.53 C ATOM 286 CG LEU A 22 8.387 -0.002 -3.811 1.00 23.35 C ATOM 287 CD1 LEU A 22 8.613 -1.335 -4.507 1.00 71.33 C ATOM 288 CD2 LEU A 22 9.715 0.657 -3.470 1.00 54.53 C ATOM 0 H LEU A 22 5.779 2.343 -5.665 1.00 33.30 H new ATOM 0 HA LEU A 22 6.412 -0.384 -5.969 1.00 31.14 H new ATOM 0 HB2 LEU A 22 8.134 1.213 -5.553 1.00 4.53 H new ATOM 0 HB3 LEU A 22 7.330 1.831 -4.124 1.00 4.53 H new ATOM 0 HG LEU A 22 7.848 -0.187 -2.882 1.00 23.35 H new ATOM 0 HD11 LEU A 22 9.218 -1.980 -3.870 1.00 71.33 H new ATOM 0 HD12 LEU A 22 7.652 -1.812 -4.700 1.00 71.33 H new ATOM 0 HD13 LEU A 22 9.131 -1.169 -5.451 1.00 71.33 H new ATOM 0 HD21 LEU A 22 10.305 -0.015 -2.846 1.00 54.53 H new ATOM 0 HD22 LEU A 22 10.261 0.872 -4.389 1.00 54.53 H new ATOM 0 HD23 LEU A 22 9.532 1.586 -2.931 1.00 54.53 H new ATOM 299 N MET A 23 5.035 0.425 -3.067 1.00 31.45 N ATOM 300 CA MET A 23 4.323 -0.123 -1.919 1.00 73.13 C ATOM 301 C MET A 23 2.975 -0.701 -2.339 1.00 3.21 C ATOM 302 O MET A 23 2.667 -1.858 -2.054 1.00 0.54 O ATOM 303 CB MET A 23 4.119 0.957 -0.854 1.00 31.31 C ATOM 304 CG MET A 23 5.340 1.185 0.022 1.00 34.44 C ATOM 305 SD MET A 23 5.320 2.793 0.836 1.00 0.04 S ATOM 306 CE MET A 23 3.947 2.582 1.967 1.00 41.44 C ATOM 0 H MET A 23 5.147 1.439 -3.050 1.00 31.45 H new ATOM 0 HA MET A 23 4.928 -0.927 -1.499 1.00 73.13 H new ATOM 0 HB2 MET A 23 3.854 1.894 -1.344 1.00 31.31 H new ATOM 0 HB3 MET A 23 3.276 0.678 -0.222 1.00 31.31 H new ATOM 0 HG2 MET A 23 5.392 0.401 0.777 1.00 34.44 H new ATOM 0 HG3 MET A 23 6.240 1.102 -0.587 1.00 34.44 H new ATOM 0 HE1 MET A 23 3.808 3.496 2.545 1.00 41.44 H new ATOM 0 HE2 MET A 23 3.040 2.368 1.402 1.00 41.44 H new ATOM 0 HE3 MET A 23 4.157 1.754 2.644 1.00 41.44 H new ATOM 314 N VAL A 24 2.173 0.114 -3.019 1.00 51.32 N ATOM 315 CA VAL A 24 0.858 -0.316 -3.479 1.00 5.12 C ATOM 316 C VAL A 24 0.961 -1.568 -4.343 1.00 22.03 C ATOM 317 O VAL A 24 0.065 -2.411 -4.340 1.00 11.12 O ATOM 318 CB VAL A 24 0.156 0.794 -4.283 1.00 23.35 C ATOM 319 CG1 VAL A 24 -1.197 0.313 -4.787 1.00 50.21 C ATOM 320 CG2 VAL A 24 0.002 2.049 -3.437 1.00 12.11 C ATOM 0 H VAL A 24 2.412 1.075 -3.263 1.00 51.32 H new ATOM 0 HA VAL A 24 0.268 -0.540 -2.590 1.00 5.12 H new ATOM 0 HB VAL A 24 0.774 1.039 -5.147 1.00 23.35 H new ATOM 0 HG11 VAL A 24 -1.679 1.110 -5.353 1.00 50.21 H new ATOM 0 HG12 VAL A 24 -1.058 -0.556 -5.430 1.00 50.21 H new ATOM 0 HG13 VAL A 24 -1.825 0.039 -3.939 1.00 50.21 H new ATOM 0 HG21 VAL A 24 -0.496 2.823 -4.021 1.00 12.11 H new ATOM 0 HG22 VAL A 24 -0.594 1.821 -2.553 1.00 12.11 H new ATOM 0 HG23 VAL A 24 0.986 2.403 -3.129 1.00 12.11 H new ATOM 330 N GLY A 25 2.060 -1.682 -5.083 1.00 43.33 N ATOM 331 CA GLY A 25 2.260 -2.833 -5.941 1.00 34.21 C ATOM 332 C GLY A 25 2.583 -4.091 -5.158 1.00 15.44 C ATOM 333 O GLY A 25 2.013 -5.152 -5.410 1.00 0.35 O ATOM 0 H GLY A 25 2.815 -0.997 -5.103 1.00 43.33 H new ATOM 0 HA2 GLY A 25 1.362 -2.999 -6.536 1.00 34.21 H new ATOM 0 HA3 GLY A 25 3.071 -2.625 -6.639 1.00 34.21 H new ATOM 337 N GLY A 26 3.504 -3.973 -4.207 1.00 42.44 N ATOM 338 CA GLY A 26 3.889 -5.117 -3.401 1.00 34.22 C ATOM 339 C GLY A 26 2.735 -5.666 -2.586 1.00 21.32 C ATOM 340 O GLY A 26 2.578 -6.881 -2.456 1.00 42.34 O ATOM 0 H GLY A 26 3.991 -3.106 -3.980 1.00 42.44 H new ATOM 0 HA2 GLY A 26 4.277 -5.902 -4.051 1.00 34.22 H new ATOM 0 HA3 GLY A 26 4.699 -4.829 -2.731 1.00 34.22 H new ATOM 344 N VAL A 27 1.922 -4.770 -2.033 1.00 12.50 N ATOM 345 CA VAL A 27 0.777 -5.171 -1.226 1.00 52.13 C ATOM 346 C VAL A 27 -0.317 -5.785 -2.091 1.00 34.14 C ATOM 347 O VAL A 27 -0.773 -6.900 -1.837 1.00 12.00 O ATOM 348 CB VAL A 27 0.193 -3.977 -0.449 1.00 64.31 C ATOM 349 CG1 VAL A 27 -0.849 -4.449 0.554 1.00 35.31 C ATOM 350 CG2 VAL A 27 1.300 -3.200 0.247 1.00 33.33 C ATOM 0 H VAL A 27 2.036 -3.761 -2.130 1.00 12.50 H new ATOM 0 HA VAL A 27 1.135 -5.916 -0.516 1.00 52.13 H new ATOM 0 HB VAL A 27 -0.297 -3.310 -1.159 1.00 64.31 H new ATOM 0 HG11 VAL A 27 -1.250 -3.591 1.093 1.00 35.31 H new ATOM 0 HG12 VAL A 27 -1.657 -4.957 0.027 1.00 35.31 H new ATOM 0 HG13 VAL A 27 -0.387 -5.138 1.261 1.00 35.31 H new ATOM 0 HG21 VAL A 27 0.868 -2.360 0.791 1.00 33.33 H new ATOM 0 HG22 VAL A 27 1.821 -3.855 0.945 1.00 33.33 H new ATOM 0 HG23 VAL A 27 2.005 -2.827 -0.496 1.00 33.33 H new ATOM 360 N VAL A 28 -0.736 -5.049 -3.116 1.00 14.22 N ATOM 361 CA VAL A 28 -1.776 -5.522 -4.022 1.00 72.45 C ATOM 362 C VAL A 28 -1.390 -6.853 -4.656 1.00 52.40 C ATOM 363 O VAL A 28 -2.177 -7.801 -4.666 1.00 5.31 O ATOM 364 CB VAL A 28 -2.059 -4.498 -5.136 1.00 11.44 C ATOM 365 CG1 VAL A 28 -2.963 -5.100 -6.200 1.00 33.43 C ATOM 366 CG2 VAL A 28 -2.674 -3.234 -4.555 1.00 32.14 C ATOM 0 H VAL A 28 -0.371 -4.123 -3.339 1.00 14.22 H new ATOM 0 HA VAL A 28 -2.678 -5.656 -3.425 1.00 72.45 H new ATOM 0 HB VAL A 28 -1.113 -4.231 -5.607 1.00 11.44 H new ATOM 0 HG11 VAL A 28 -3.151 -4.361 -6.978 1.00 33.43 H new ATOM 0 HG12 VAL A 28 -2.478 -5.973 -6.638 1.00 33.43 H new ATOM 0 HG13 VAL A 28 -3.908 -5.399 -5.747 1.00 33.43 H new ATOM 0 HG21 VAL A 28 -2.867 -2.522 -5.357 1.00 32.14 H new ATOM 0 HG22 VAL A 28 -3.611 -3.481 -4.056 1.00 32.14 H new ATOM 0 HG23 VAL A 28 -1.985 -2.792 -3.835 1.00 32.14 H new ATOM 376 N ILE A 29 -0.173 -6.919 -5.186 1.00 41.23 N ATOM 377 CA ILE A 29 0.319 -8.136 -5.821 1.00 5.33 C ATOM 378 C ILE A 29 0.382 -9.289 -4.825 1.00 22.31 C ATOM 379 O ILE A 29 -0.182 -10.357 -5.062 1.00 63.24 O ATOM 380 CB ILE A 29 1.716 -7.925 -6.433 1.00 75.40 C ATOM 381 CG1 ILE A 29 1.634 -6.974 -7.630 1.00 12.11 C ATOM 382 CG2 ILE A 29 2.318 -9.259 -6.850 1.00 40.23 C ATOM 383 CD1 ILE A 29 0.858 -7.539 -8.799 1.00 52.21 C ATOM 0 H ILE A 29 0.490 -6.144 -5.188 1.00 41.23 H new ATOM 0 HA ILE A 29 -0.384 -8.384 -6.616 1.00 5.33 H new ATOM 0 HB ILE A 29 2.363 -7.476 -5.679 1.00 75.40 H new ATOM 0 HG12 ILE A 29 1.168 -6.042 -7.312 1.00 12.11 H new ATOM 0 HG13 ILE A 29 2.644 -6.729 -7.959 1.00 12.11 H new ATOM 0 HG21 ILE A 29 3.305 -9.094 -7.281 1.00 40.23 H new ATOM 0 HG22 ILE A 29 2.406 -9.907 -5.978 1.00 40.23 H new ATOM 0 HG23 ILE A 29 1.674 -9.733 -7.590 1.00 40.23 H new ATOM 0 HD11 ILE A 29 0.841 -6.811 -9.610 1.00 52.21 H new ATOM 0 HD12 ILE A 29 1.336 -8.456 -9.144 1.00 52.21 H new ATOM 0 HD13 ILE A 29 -0.163 -7.758 -8.486 1.00 52.21 H new ATOM 394 N ALA A 30 1.069 -9.065 -3.711 1.00 44.22 N ATOM 395 CA ALA A 30 1.201 -10.084 -2.677 1.00 42.32 C ATOM 396 C ALA A 30 -0.165 -10.576 -2.211 1.00 4.14 C ATOM 397 O ALA A 30 -0.428 -11.778 -2.183 1.00 13.40 O ATOM 398 CB ALA A 30 1.999 -9.541 -1.499 1.00 20.54 C ATOM 0 H ALA A 30 1.543 -8.187 -3.501 1.00 44.22 H new ATOM 0 HA ALA A 30 1.736 -10.932 -3.105 1.00 42.32 H new ATOM 0 HB1 ALA A 30 2.090 -10.313 -0.734 1.00 20.54 H new ATOM 0 HB2 ALA A 30 2.993 -9.247 -1.837 1.00 20.54 H new ATOM 0 HB3 ALA A 30 1.487 -8.674 -1.081 1.00 20.54 H new ATOM 404 N THR A 31 -1.033 -9.637 -1.845 1.00 23.25 N ATOM 405 CA THR A 31 -2.372 -9.974 -1.379 1.00 35.42 C ATOM 406 C THR A 31 -3.089 -10.880 -2.375 1.00 43.43 C ATOM 407 O THR A 31 -3.584 -11.948 -2.014 1.00 4.15 O ATOM 408 CB THR A 31 -3.222 -8.710 -1.148 1.00 34.01 C ATOM 409 OG1 THR A 31 -3.146 -7.853 -2.292 1.00 71.10 O ATOM 410 CG2 THR A 31 -2.748 -7.960 0.087 1.00 63.23 C ATOM 0 H THR A 31 -0.832 -8.637 -1.863 1.00 23.25 H new ATOM 0 HA THR A 31 -2.254 -10.501 -0.432 1.00 35.42 H new ATOM 0 HB THR A 31 -4.257 -9.016 -0.993 1.00 34.01 H new ATOM 0 HG1 THR A 31 -2.399 -7.228 -2.183 1.00 71.10 H new ATOM 0 HG21 THR A 31 -3.362 -7.071 0.231 1.00 63.23 H new ATOM 0 HG22 THR A 31 -2.834 -8.606 0.961 1.00 63.23 H new ATOM 0 HG23 THR A 31 -1.707 -7.664 -0.044 1.00 63.23 H new ATOM 418 N VAL A 32 -3.140 -10.447 -3.631 1.00 72.34 N ATOM 419 CA VAL A 32 -3.795 -11.219 -4.680 1.00 52.21 C ATOM 420 C VAL A 32 -3.247 -12.641 -4.738 1.00 3.45 C ATOM 421 O VAL A 32 -4.006 -13.610 -4.736 1.00 22.12 O ATOM 422 CB VAL A 32 -3.619 -10.555 -6.059 1.00 70.52 C ATOM 423 CG1 VAL A 32 -4.204 -11.435 -7.153 1.00 30.21 C ATOM 424 CG2 VAL A 32 -4.261 -9.177 -6.071 1.00 33.33 C ATOM 0 H VAL A 32 -2.735 -9.565 -3.947 1.00 72.34 H new ATOM 0 HA VAL A 32 -4.856 -11.251 -4.434 1.00 52.21 H new ATOM 0 HB VAL A 32 -2.553 -10.436 -6.253 1.00 70.52 H new ATOM 0 HG11 VAL A 32 -4.071 -10.950 -8.120 1.00 30.21 H new ATOM 0 HG12 VAL A 32 -3.694 -12.398 -7.157 1.00 30.21 H new ATOM 0 HG13 VAL A 32 -5.267 -11.588 -6.967 1.00 30.21 H new ATOM 0 HG21 VAL A 32 -4.127 -8.722 -7.052 1.00 33.33 H new ATOM 0 HG22 VAL A 32 -5.326 -9.270 -5.856 1.00 33.33 H new ATOM 0 HG23 VAL A 32 -3.791 -8.550 -5.313 1.00 33.33 H new ATOM 434 N ILE A 33 -1.924 -12.757 -4.792 1.00 50.43 N ATOM 435 CA ILE A 33 -1.274 -14.061 -4.850 1.00 42.22 C ATOM 436 C ILE A 33 -1.621 -14.903 -3.627 1.00 71.41 C ATOM 437 O ILE A 33 -1.956 -16.082 -3.746 1.00 1.33 O ATOM 438 CB ILE A 33 0.256 -13.923 -4.946 1.00 41.53 C ATOM 439 CG1 ILE A 33 0.646 -13.207 -6.240 1.00 1.00 C ATOM 440 CG2 ILE A 33 0.917 -15.291 -4.872 1.00 42.42 C ATOM 441 CD1 ILE A 33 0.305 -13.988 -7.489 1.00 34.32 C ATOM 0 H ILE A 33 -1.282 -11.965 -4.797 1.00 50.43 H new ATOM 0 HA ILE A 33 -1.643 -14.558 -5.747 1.00 42.22 H new ATOM 0 HB ILE A 33 0.605 -13.326 -4.103 1.00 41.53 H new ATOM 0 HG12 ILE A 33 0.143 -12.241 -6.277 1.00 1.00 H new ATOM 0 HG13 ILE A 33 1.718 -13.008 -6.227 1.00 1.00 H new ATOM 0 HG21 ILE A 33 1.999 -15.177 -4.941 1.00 42.42 H new ATOM 0 HG22 ILE A 33 0.662 -15.767 -3.925 1.00 42.42 H new ATOM 0 HG23 ILE A 33 0.564 -15.911 -5.696 1.00 42.42 H new ATOM 0 HD11 ILE A 33 0.610 -13.420 -8.368 1.00 34.32 H new ATOM 0 HD12 ILE A 33 0.829 -14.944 -7.475 1.00 34.32 H new ATOM 0 HD13 ILE A 33 -0.770 -14.164 -7.526 1.00 34.32 H new ATOM 452 N VAL A 34 -1.542 -14.290 -2.450 1.00 1.02 N ATOM 453 CA VAL A 34 -1.851 -14.982 -1.205 1.00 54.25 C ATOM 454 C VAL A 34 -3.288 -15.493 -1.201 1.00 43.11 C ATOM 455 O VAL A 34 -3.547 -16.644 -0.852 1.00 20.02 O ATOM 456 CB VAL A 34 -1.641 -14.064 0.015 1.00 34.41 C ATOM 457 CG1 VAL A 34 -2.021 -14.786 1.298 1.00 75.22 C ATOM 458 CG2 VAL A 34 -0.200 -13.578 0.072 1.00 65.25 C ATOM 0 H VAL A 34 -1.266 -13.315 -2.333 1.00 1.02 H new ATOM 0 HA VAL A 34 -1.168 -15.828 -1.136 1.00 54.25 H new ATOM 0 HB VAL A 34 -2.290 -13.194 -0.089 1.00 34.41 H new ATOM 0 HG11 VAL A 34 -1.866 -14.122 2.149 1.00 75.22 H new ATOM 0 HG12 VAL A 34 -3.070 -15.080 1.253 1.00 75.22 H new ATOM 0 HG13 VAL A 34 -1.400 -15.674 1.413 1.00 75.22 H new ATOM 0 HG21 VAL A 34 -0.068 -12.931 0.939 1.00 65.25 H new ATOM 0 HG22 VAL A 34 0.470 -14.434 0.153 1.00 65.25 H new ATOM 0 HG23 VAL A 34 0.032 -13.020 -0.835 1.00 65.25 H new ATOM 468 N ILE A 35 -4.218 -14.627 -1.592 1.00 35.05 N ATOM 469 CA ILE A 35 -5.628 -14.992 -1.636 1.00 1.00 C ATOM 470 C ILE A 35 -5.863 -16.168 -2.578 1.00 63.54 C ATOM 471 O ILE A 35 -6.589 -17.107 -2.247 1.00 32.43 O ATOM 472 CB ILE A 35 -6.502 -13.806 -2.086 1.00 15.32 C ATOM 473 CG1 ILE A 35 -6.340 -12.630 -1.121 1.00 71.45 C ATOM 474 CG2 ILE A 35 -7.961 -14.228 -2.177 1.00 4.44 C ATOM 475 CD1 ILE A 35 -6.398 -11.279 -1.799 1.00 71.31 C ATOM 0 H ILE A 35 -4.020 -13.669 -1.882 1.00 35.05 H new ATOM 0 HA ILE A 35 -5.911 -15.279 -0.623 1.00 1.00 H new ATOM 0 HB ILE A 35 -6.175 -13.487 -3.075 1.00 15.32 H new ATOM 0 HG12 ILE A 35 -7.123 -12.681 -0.364 1.00 71.45 H new ATOM 0 HG13 ILE A 35 -5.387 -12.726 -0.601 1.00 71.45 H new ATOM 0 HG21 ILE A 35 -8.566 -13.379 -2.496 1.00 4.44 H new ATOM 0 HG22 ILE A 35 -8.061 -15.037 -2.900 1.00 4.44 H new ATOM 0 HG23 ILE A 35 -8.302 -14.570 -1.200 1.00 4.44 H new ATOM 0 HD11 ILE A 35 -6.276 -10.493 -1.054 1.00 71.31 H new ATOM 0 HD12 ILE A 35 -5.599 -11.207 -2.536 1.00 71.31 H new ATOM 0 HD13 ILE A 35 -7.361 -11.162 -2.296 1.00 71.31 H new ATOM 486 N THR A 36 -5.243 -16.112 -3.752 1.00 31.54 N ATOM 487 CA THR A 36 -5.384 -17.173 -4.742 1.00 21.42 C ATOM 488 C THR A 36 -4.749 -18.470 -4.253 1.00 1.22 C ATOM 489 O THR A 36 -5.376 -19.528 -4.278 1.00 35.24 O ATOM 490 CB THR A 36 -4.744 -16.776 -6.085 1.00 21.33 C ATOM 491 OG1 THR A 36 -3.405 -16.317 -5.874 1.00 13.23 O ATOM 492 CG2 THR A 36 -5.557 -15.687 -6.770 1.00 35.23 C ATOM 0 H THR A 36 -4.638 -15.343 -4.041 1.00 31.54 H new ATOM 0 HA THR A 36 -6.453 -17.328 -4.889 1.00 21.42 H new ATOM 0 HB THR A 36 -4.728 -17.656 -6.729 1.00 21.33 H new ATOM 0 HG1 THR A 36 -3.236 -16.232 -4.912 1.00 13.23 H new ATOM 0 HG21 THR A 36 -5.086 -15.422 -7.717 1.00 35.23 H new ATOM 0 HG22 THR A 36 -6.568 -16.050 -6.956 1.00 35.23 H new ATOM 0 HG23 THR A 36 -5.600 -14.807 -6.128 1.00 35.23 H new ATOM 500 N LEU A 37 -3.500 -18.379 -3.807 1.00 60.33 N ATOM 501 CA LEU A 37 -2.779 -19.546 -3.310 1.00 21.31 C ATOM 502 C LEU A 37 -3.571 -20.249 -2.213 1.00 71.24 C ATOM 503 O LEU A 37 -3.616 -21.478 -2.155 1.00 12.30 O ATOM 504 CB LEU A 37 -1.405 -19.133 -2.780 1.00 63.13 C ATOM 505 CG LEU A 37 -0.470 -20.274 -2.379 1.00 71.34 C ATOM 506 CD1 LEU A 37 -0.374 -21.302 -3.496 1.00 63.52 C ATOM 507 CD2 LEU A 37 0.909 -19.735 -2.029 1.00 44.34 C ATOM 0 H LEU A 37 -2.966 -17.510 -3.780 1.00 60.33 H new ATOM 0 HA LEU A 37 -2.647 -20.242 -4.139 1.00 21.31 H new ATOM 0 HB2 LEU A 37 -0.908 -18.534 -3.543 1.00 63.13 H new ATOM 0 HB3 LEU A 37 -1.551 -18.488 -1.914 1.00 63.13 H new ATOM 0 HG LEU A 37 -0.882 -20.763 -1.496 1.00 71.34 H new ATOM 0 HD11 LEU A 37 0.296 -22.107 -3.193 1.00 63.52 H new ATOM 0 HD12 LEU A 37 -1.364 -21.711 -3.700 1.00 63.52 H new ATOM 0 HD13 LEU A 37 0.015 -20.826 -4.396 1.00 63.52 H new ATOM 0 HD21 LEU A 37 1.561 -20.561 -1.746 1.00 44.34 H new ATOM 0 HD22 LEU A 37 1.329 -19.221 -2.894 1.00 44.34 H new ATOM 0 HD23 LEU A 37 0.826 -19.036 -1.196 1.00 44.34 H new ATOM 518 N VAL A 38 -4.197 -19.461 -1.344 1.00 60.30 N ATOM 519 CA VAL A 38 -4.990 -20.008 -0.250 1.00 60.01 C ATOM 520 C VAL A 38 -6.327 -20.541 -0.753 1.00 34.32 C ATOM 521 O VAL A 38 -6.678 -21.695 -0.506 1.00 24.11 O ATOM 522 CB VAL A 38 -5.250 -18.949 0.839 1.00 35.01 C ATOM 523 CG1 VAL A 38 -6.121 -19.524 1.946 1.00 14.32 C ATOM 524 CG2 VAL A 38 -3.936 -18.429 1.399 1.00 44.21 C ATOM 0 H VAL A 38 -4.170 -18.442 -1.377 1.00 60.30 H new ATOM 0 HA VAL A 38 -4.413 -20.827 0.180 1.00 60.01 H new ATOM 0 HB VAL A 38 -5.783 -18.112 0.388 1.00 35.01 H new ATOM 0 HG11 VAL A 38 -6.294 -18.762 2.706 1.00 14.32 H new ATOM 0 HG12 VAL A 38 -7.076 -19.844 1.529 1.00 14.32 H new ATOM 0 HG13 VAL A 38 -5.618 -20.379 2.398 1.00 14.32 H new ATOM 0 HG21 VAL A 38 -4.138 -17.682 2.167 1.00 44.21 H new ATOM 0 HG22 VAL A 38 -3.374 -19.255 1.835 1.00 44.21 H new ATOM 0 HG23 VAL A 38 -3.352 -17.977 0.597 1.00 44.21 H new ATOM 534 N MET A 39 -7.067 -19.695 -1.462 1.00 42.25 N ATOM 535 CA MET A 39 -8.365 -20.083 -2.002 1.00 1.13 C ATOM 536 C MET A 39 -8.239 -21.321 -2.884 1.00 13.31 C ATOM 537 O MET A 39 -9.192 -22.087 -3.036 1.00 14.14 O ATOM 538 CB MET A 39 -8.972 -18.930 -2.805 1.00 54.12 C ATOM 539 CG MET A 39 -8.538 -18.911 -4.262 1.00 41.24 C ATOM 540 SD MET A 39 -9.713 -19.743 -5.348 1.00 2.44 S ATOM 541 CE MET A 39 -9.741 -18.617 -6.741 1.00 15.13 C ATOM 0 H MET A 39 -6.790 -18.737 -1.676 1.00 42.25 H new ATOM 0 HA MET A 39 -9.023 -20.320 -1.166 1.00 1.13 H new ATOM 0 HB2 MET A 39 -10.059 -18.998 -2.759 1.00 54.12 H new ATOM 0 HB3 MET A 39 -8.692 -17.986 -2.338 1.00 54.12 H new ATOM 0 HG2 MET A 39 -8.417 -17.878 -4.588 1.00 41.24 H new ATOM 0 HG3 MET A 39 -7.563 -19.390 -4.353 1.00 41.24 H new ATOM 0 HE1 MET A 39 -10.425 -18.995 -7.501 1.00 15.13 H new ATOM 0 HE2 MET A 39 -10.075 -17.634 -6.408 1.00 15.13 H new ATOM 0 HE3 MET A 39 -8.739 -18.536 -7.163 1.00 15.13 H new ATOM 549 N LEU A 40 -7.058 -21.513 -3.462 1.00 4.40 N ATOM 550 CA LEU A 40 -6.807 -22.659 -4.329 1.00 63.42 C ATOM 551 C LEU A 40 -7.225 -23.958 -3.648 1.00 10.14 C ATOM 552 O LEU A 40 -7.933 -24.779 -4.233 1.00 25.50 O ATOM 553 CB LEU A 40 -5.327 -22.722 -4.708 1.00 22.13 C ATOM 554 CG LEU A 40 -4.997 -23.457 -6.009 1.00 22.50 C ATOM 555 CD1 LEU A 40 -5.354 -24.931 -5.894 1.00 51.33 C ATOM 556 CD2 LEU A 40 -5.729 -22.820 -7.181 1.00 23.41 C ATOM 0 H LEU A 40 -6.259 -20.890 -3.346 1.00 4.40 H new ATOM 0 HA LEU A 40 -7.402 -22.537 -5.234 1.00 63.42 H new ATOM 0 HB2 LEU A 40 -4.948 -21.703 -4.784 1.00 22.13 H new ATOM 0 HB3 LEU A 40 -4.784 -23.204 -3.894 1.00 22.13 H new ATOM 0 HG LEU A 40 -3.925 -23.376 -6.188 1.00 22.50 H new ATOM 0 HD11 LEU A 40 -5.113 -25.438 -6.828 1.00 51.33 H new ATOM 0 HD12 LEU A 40 -4.786 -25.381 -5.080 1.00 51.33 H new ATOM 0 HD13 LEU A 40 -6.420 -25.032 -5.691 1.00 51.33 H new ATOM 0 HD21 LEU A 40 -5.483 -23.355 -8.098 1.00 23.41 H new ATOM 0 HD22 LEU A 40 -6.804 -22.870 -7.009 1.00 23.41 H new ATOM 0 HD23 LEU A 40 -5.425 -21.778 -7.277 1.00 23.41 H new