USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 Set 1.1: A 29 GLN : amide:sc= -0.408 X(o=-5.9,f=-5.7) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -178:sc= -5.54! (180deg=-5.59!) USER MOD Set 2.1: A 7 GLN : amide:sc=-0.00218 K(o=-0.83,f=-2.2) USER MOD Set 2.2: A 8 LYS NZ :NH3+ 137:sc= -0.827 (180deg=-4.69!) USER MOD Set 2.3: A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.411 K(o=-0.41,f=-4.2!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -30:sc= -0.032 USER MOD Single : A 19 HIS : no HE2:sc= -15.6! C(o=-16!,f=-23!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.56 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -140:sc= -1.06 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -117:sc= -3.74! (180deg=-8.96!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.025 -2.938 2.204 1.00 24.32 N ATOM 2 CA GLY A 1 -1.517 -3.290 0.889 1.00 44.40 C ATOM 3 C GLY A 1 -2.180 -4.566 0.368 1.00 52.12 C ATOM 4 O GLY A 1 -2.083 -5.620 0.994 1.00 73.33 O ATOM 0 H1 GLY A 1 -1.559 -2.069 2.535 1.00 24.32 H new ATOM 0 H2 GLY A 1 -3.052 -2.781 2.149 1.00 24.32 H new ATOM 0 H3 GLY A 1 -1.828 -3.712 2.871 1.00 24.32 H new ATOM 0 HA2 GLY A 1 -1.700 -2.471 0.193 1.00 44.40 H new ATOM 0 HA3 GLY A 1 -0.437 -3.431 0.938 1.00 44.40 H new ATOM 8 N ILE A 2 -2.840 -4.428 -0.773 1.00 63.41 N ATOM 9 CA ILE A 2 -3.519 -5.557 -1.386 1.00 32.35 C ATOM 10 C ILE A 2 -2.996 -5.750 -2.810 1.00 71.13 C ATOM 11 O ILE A 2 -3.704 -6.272 -3.670 1.00 70.30 O ATOM 12 CB ILE A 2 -5.036 -5.377 -1.307 1.00 15.53 C ATOM 13 CG1 ILE A 2 -5.505 -4.260 -2.242 1.00 1.33 C ATOM 14 CG2 ILE A 2 -5.486 -5.142 0.137 1.00 54.02 C ATOM 15 CD1 ILE A 2 -7.031 -4.239 -2.349 1.00 40.24 C ATOM 0 H ILE A 2 -2.919 -3.552 -1.289 1.00 63.41 H new ATOM 0 HA ILE A 2 -3.301 -6.475 -0.839 1.00 32.35 H new ATOM 0 HB ILE A 2 -5.507 -6.300 -1.645 1.00 15.53 H new ATOM 0 HG12 ILE A 2 -5.150 -3.298 -1.872 1.00 1.33 H new ATOM 0 HG13 ILE A 2 -5.069 -4.402 -3.231 1.00 1.33 H new ATOM 0 HG21 ILE A 2 -6.568 -5.017 0.165 1.00 54.02 H new ATOM 0 HG22 ILE A 2 -5.203 -5.998 0.750 1.00 54.02 H new ATOM 0 HG23 ILE A 2 -5.007 -4.243 0.526 1.00 54.02 H new ATOM 0 HD11 ILE A 2 -7.338 -3.436 -3.019 1.00 40.24 H new ATOM 0 HD12 ILE A 2 -7.381 -5.193 -2.742 1.00 40.24 H new ATOM 0 HD13 ILE A 2 -7.463 -4.073 -1.362 1.00 40.24 H new ATOM 27 N ILE A 3 -1.761 -5.318 -3.016 1.00 43.15 N ATOM 28 CA ILE A 3 -1.135 -5.436 -4.322 1.00 65.43 C ATOM 29 C ILE A 3 -1.037 -6.915 -4.704 1.00 54.33 C ATOM 30 O ILE A 3 -0.945 -7.780 -3.835 1.00 1.55 O ATOM 31 CB ILE A 3 0.210 -4.707 -4.340 1.00 23.03 C ATOM 32 CG1 ILE A 3 1.193 -5.346 -3.356 1.00 42.42 C ATOM 33 CG2 ILE A 3 0.026 -3.211 -4.076 1.00 62.13 C ATOM 34 CD1 ILE A 3 2.177 -6.265 -4.083 1.00 13.00 C ATOM 0 H ILE A 3 -1.177 -4.886 -2.300 1.00 43.15 H new ATOM 0 HA ILE A 3 -1.746 -4.949 -5.082 1.00 65.43 H new ATOM 0 HB ILE A 3 0.640 -4.808 -5.336 1.00 23.03 H new ATOM 0 HG12 ILE A 3 1.741 -4.567 -2.826 1.00 42.42 H new ATOM 0 HG13 ILE A 3 0.644 -5.916 -2.606 1.00 42.42 H new ATOM 0 HG21 ILE A 3 0.997 -2.716 -4.094 1.00 62.13 H new ATOM 0 HG22 ILE A 3 -0.614 -2.782 -4.846 1.00 62.13 H new ATOM 0 HG23 ILE A 3 -0.436 -3.068 -3.099 1.00 62.13 H new ATOM 0 HD11 ILE A 3 2.864 -6.706 -3.361 1.00 13.00 H new ATOM 0 HD12 ILE A 3 1.627 -7.057 -4.592 1.00 13.00 H new ATOM 0 HD13 ILE A 3 2.741 -5.687 -4.815 1.00 13.00 H new ATOM 46 N ASN A 4 -1.062 -7.159 -6.006 1.00 63.42 N ATOM 47 CA ASN A 4 -0.977 -8.518 -6.514 1.00 75.20 C ATOM 48 C ASN A 4 0.259 -8.649 -7.405 1.00 61.24 C ATOM 49 O ASN A 4 1.056 -9.570 -7.236 1.00 23.33 O ATOM 50 CB ASN A 4 -2.206 -8.869 -7.356 1.00 11.24 C ATOM 51 CG ASN A 4 -3.471 -8.896 -6.495 1.00 2.41 C ATOM 52 OD1 ASN A 4 -3.708 -8.031 -5.667 1.00 71.13 O ATOM 53 ND2 ASN A 4 -4.267 -9.934 -6.735 1.00 42.52 N ATOM 0 H ASN A 4 -1.140 -6.439 -6.724 1.00 63.42 H new ATOM 0 HA ASN A 4 -0.919 -9.194 -5.661 1.00 75.20 H new ATOM 0 HB2 ASN A 4 -2.323 -8.139 -8.157 1.00 11.24 H new ATOM 0 HB3 ASN A 4 -2.062 -9.841 -7.828 1.00 11.24 H new ATOM 0 HD21 ASN A 4 -5.136 -10.042 -6.212 1.00 42.52 H new ATOM 0 HD22 ASN A 4 -4.009 -10.622 -7.442 1.00 42.52 H new ATOM 60 N THR A 5 0.380 -7.714 -8.336 1.00 41.01 N ATOM 61 CA THR A 5 1.506 -7.713 -9.254 1.00 61.35 C ATOM 62 C THR A 5 1.449 -8.938 -10.169 1.00 71.32 C ATOM 63 O THR A 5 1.469 -10.073 -9.695 1.00 35.11 O ATOM 64 CB THR A 5 2.791 -7.632 -8.427 1.00 53.24 C ATOM 65 OG1 THR A 5 2.520 -6.616 -7.465 1.00 63.23 O ATOM 66 CG2 THR A 5 3.970 -7.080 -9.231 1.00 2.34 C ATOM 0 H THR A 5 -0.284 -6.952 -8.474 1.00 41.01 H new ATOM 0 HA THR A 5 1.474 -6.849 -9.917 1.00 61.35 H new ATOM 0 HB THR A 5 3.043 -8.622 -8.048 1.00 53.24 H new ATOM 0 HG1 THR A 5 3.301 -6.498 -6.885 1.00 63.23 H new ATOM 0 HG21 THR A 5 4.857 -7.043 -8.598 1.00 2.34 H new ATOM 0 HG22 THR A 5 4.162 -7.727 -10.087 1.00 2.34 H new ATOM 0 HG23 THR A 5 3.733 -6.076 -9.582 1.00 2.34 H new ATOM 74 N LEU A 6 1.379 -8.667 -11.464 1.00 63.32 N ATOM 75 CA LEU A 6 1.319 -9.733 -12.450 1.00 22.43 C ATOM 76 C LEU A 6 -0.071 -10.371 -12.421 1.00 14.21 C ATOM 77 O LEU A 6 -0.588 -10.694 -11.352 1.00 50.05 O ATOM 78 CB LEU A 6 2.458 -10.731 -12.230 1.00 32.44 C ATOM 79 CG LEU A 6 3.199 -11.191 -13.487 1.00 31.43 C ATOM 80 CD1 LEU A 6 4.053 -12.428 -13.198 1.00 53.32 C ATOM 81 CD2 LEU A 6 2.225 -11.425 -14.643 1.00 54.31 C ATOM 0 H LEU A 6 1.362 -7.724 -11.854 1.00 63.32 H new ATOM 0 HA LEU A 6 1.466 -9.333 -13.453 1.00 22.43 H new ATOM 0 HB2 LEU A 6 3.182 -10.282 -11.550 1.00 32.44 H new ATOM 0 HB3 LEU A 6 2.053 -11.610 -11.729 1.00 32.44 H new ATOM 0 HG LEU A 6 3.878 -10.395 -13.794 1.00 31.43 H new ATOM 0 HD11 LEU A 6 4.569 -12.734 -14.108 1.00 53.32 H new ATOM 0 HD12 LEU A 6 4.786 -12.192 -12.427 1.00 53.32 H new ATOM 0 HD13 LEU A 6 3.413 -13.240 -12.853 1.00 53.32 H new ATOM 0 HD21 LEU A 6 2.778 -11.751 -15.524 1.00 54.31 H new ATOM 0 HD22 LEU A 6 1.504 -12.193 -14.362 1.00 54.31 H new ATOM 0 HD23 LEU A 6 1.698 -10.498 -14.868 1.00 54.31 H new ATOM 93 N GLN A 7 -0.638 -10.532 -13.608 1.00 21.53 N ATOM 94 CA GLN A 7 -1.959 -11.125 -13.732 1.00 24.40 C ATOM 95 C GLN A 7 -2.239 -11.495 -15.190 1.00 34.22 C ATOM 96 O GLN A 7 -2.048 -12.642 -15.591 1.00 34.32 O ATOM 97 CB GLN A 7 -3.035 -10.185 -13.188 1.00 14.41 C ATOM 98 CG GLN A 7 -3.108 -10.259 -11.661 1.00 75.34 C ATOM 99 CD GLN A 7 -4.547 -10.078 -11.172 1.00 4.42 C ATOM 100 OE1 GLN A 7 -5.383 -10.959 -11.282 1.00 54.43 O ATOM 101 NE2 GLN A 7 -4.786 -8.889 -10.626 1.00 11.31 N ATOM 0 H GLN A 7 -0.207 -10.262 -14.492 1.00 21.53 H new ATOM 0 HA GLN A 7 -1.985 -12.036 -13.135 1.00 24.40 H new ATOM 0 HB2 GLN A 7 -2.819 -9.162 -13.496 1.00 14.41 H new ATOM 0 HB3 GLN A 7 -4.003 -10.449 -13.615 1.00 14.41 H new ATOM 0 HG2 GLN A 7 -2.723 -11.220 -11.321 1.00 75.34 H new ATOM 0 HG3 GLN A 7 -2.472 -9.488 -11.225 1.00 75.34 H new ATOM 0 HE21 GLN A 7 -4.040 -8.196 -10.565 1.00 11.31 H new ATOM 0 HE22 GLN A 7 -5.716 -8.670 -10.268 1.00 11.31 H new ATOM 110 N LYS A 8 -2.688 -10.502 -15.943 1.00 53.00 N ATOM 111 CA LYS A 8 -2.997 -10.709 -17.348 1.00 12.53 C ATOM 112 C LYS A 8 -3.504 -9.397 -17.952 1.00 65.32 C ATOM 113 O LYS A 8 -2.743 -8.668 -18.587 1.00 12.33 O ATOM 114 CB LYS A 8 -3.968 -11.879 -17.516 1.00 52.23 C ATOM 115 CG LYS A 8 -5.021 -11.882 -16.406 1.00 23.43 C ATOM 116 CD LYS A 8 -4.965 -13.183 -15.602 1.00 1.02 C ATOM 117 CE LYS A 8 -5.207 -12.919 -14.114 1.00 52.24 C ATOM 118 NZ LYS A 8 -4.057 -13.389 -13.310 1.00 71.34 N ATOM 0 H LYS A 8 -2.845 -9.552 -15.607 1.00 53.00 H new ATOM 0 HA LYS A 8 -2.099 -10.989 -17.899 1.00 12.53 H new ATOM 0 HB2 LYS A 8 -4.458 -11.812 -18.487 1.00 52.23 H new ATOM 0 HB3 LYS A 8 -3.416 -12.819 -17.501 1.00 52.23 H new ATOM 0 HG2 LYS A 8 -4.858 -11.033 -15.742 1.00 23.43 H new ATOM 0 HG3 LYS A 8 -6.013 -11.761 -16.841 1.00 23.43 H new ATOM 0 HD2 LYS A 8 -5.714 -13.880 -15.978 1.00 1.02 H new ATOM 0 HD3 LYS A 8 -3.993 -13.657 -15.738 1.00 1.02 H new ATOM 0 HE2 LYS A 8 -5.362 -11.853 -13.948 1.00 52.24 H new ATOM 0 HE3 LYS A 8 -6.116 -13.427 -13.792 1.00 52.24 H new ATOM 0 HZ1 LYS A 8 -3.829 -12.681 -12.583 1.00 71.34 H new ATOM 0 HZ2 LYS A 8 -4.299 -14.291 -12.852 1.00 71.34 H new ATOM 0 HZ3 LYS A 8 -3.233 -13.526 -13.930 1.00 71.34 H new ATOM 132 N TYR A 9 -4.784 -9.138 -17.734 1.00 73.01 N ATOM 133 CA TYR A 9 -5.401 -7.928 -18.249 1.00 52.55 C ATOM 134 C TYR A 9 -4.529 -6.703 -17.963 1.00 74.22 C ATOM 135 O TYR A 9 -4.683 -5.664 -18.603 1.00 41.01 O ATOM 136 CB TYR A 9 -6.728 -7.780 -17.503 1.00 13.33 C ATOM 137 CG TYR A 9 -6.575 -7.369 -16.037 1.00 10.21 C ATOM 138 CD1 TYR A 9 -5.610 -7.965 -15.250 1.00 51.14 C ATOM 139 CD2 TYR A 9 -7.402 -6.402 -15.501 1.00 64.21 C ATOM 140 CE1 TYR A 9 -5.466 -7.578 -13.871 1.00 22.22 C ATOM 141 CE2 TYR A 9 -7.257 -6.016 -14.122 1.00 13.54 C ATOM 142 CZ TYR A 9 -6.297 -6.623 -13.375 1.00 5.55 C ATOM 143 OH TYR A 9 -6.160 -6.257 -12.072 1.00 33.44 O ATOM 0 H TYR A 9 -5.411 -9.746 -17.207 1.00 73.01 H new ATOM 0 HA TYR A 9 -5.534 -7.995 -19.329 1.00 52.55 H new ATOM 0 HB2 TYR A 9 -7.341 -7.038 -18.016 1.00 13.33 H new ATOM 0 HB3 TYR A 9 -7.267 -8.726 -17.550 1.00 13.33 H new ATOM 0 HD1 TYR A 9 -4.963 -8.722 -15.669 1.00 51.14 H new ATOM 0 HD2 TYR A 9 -8.157 -5.936 -16.116 1.00 64.21 H new ATOM 0 HE1 TYR A 9 -4.715 -8.036 -13.245 1.00 22.22 H new ATOM 0 HE2 TYR A 9 -7.897 -5.261 -13.690 1.00 13.54 H new ATOM 0 HH TYR A 9 -6.819 -5.565 -11.856 1.00 33.44 H new ATOM 153 N TYR A 10 -3.633 -6.866 -17.001 1.00 33.50 N ATOM 154 CA TYR A 10 -2.737 -5.787 -16.622 1.00 61.51 C ATOM 155 C TYR A 10 -1.363 -6.330 -16.222 1.00 74.54 C ATOM 156 O TYR A 10 -0.550 -5.609 -15.647 1.00 51.00 O ATOM 157 CB TYR A 10 -3.378 -5.113 -15.408 1.00 35.01 C ATOM 158 CG TYR A 10 -2.757 -5.519 -14.070 1.00 73.10 C ATOM 159 CD1 TYR A 10 -2.375 -6.828 -13.855 1.00 53.15 C ATOM 160 CD2 TYR A 10 -2.579 -4.577 -13.078 1.00 0.23 C ATOM 161 CE1 TYR A 10 -1.791 -7.210 -12.596 1.00 64.23 C ATOM 162 CE2 TYR A 10 -1.994 -4.959 -11.818 1.00 73.05 C ATOM 163 CZ TYR A 10 -1.629 -6.257 -11.640 1.00 0.21 C ATOM 164 OH TYR A 10 -1.077 -6.618 -10.451 1.00 2.24 O ATOM 0 H TYR A 10 -3.508 -7.729 -16.472 1.00 33.50 H new ATOM 0 HA TYR A 10 -2.592 -5.099 -17.455 1.00 61.51 H new ATOM 0 HB2 TYR A 10 -3.297 -4.032 -15.521 1.00 35.01 H new ATOM 0 HB3 TYR A 10 -4.441 -5.353 -15.391 1.00 35.01 H new ATOM 0 HD1 TYR A 10 -2.514 -7.566 -14.631 1.00 53.15 H new ATOM 0 HD2 TYR A 10 -2.878 -3.553 -13.246 1.00 0.23 H new ATOM 0 HE1 TYR A 10 -1.488 -8.231 -12.415 1.00 64.23 H new ATOM 0 HE2 TYR A 10 -1.849 -4.232 -11.033 1.00 73.05 H new ATOM 0 HH TYR A 10 -1.297 -7.553 -10.259 1.00 2.24 H new ATOM 174 N CYS A 11 -1.147 -7.598 -16.543 1.00 53.31 N ATOM 175 CA CYS A 11 0.114 -8.246 -16.225 1.00 13.33 C ATOM 176 C CYS A 11 1.245 -7.247 -16.478 1.00 54.05 C ATOM 177 O CYS A 11 2.271 -7.280 -15.801 1.00 33.40 O ATOM 178 CB CYS A 11 0.303 -9.537 -17.023 1.00 22.34 C ATOM 179 SG CYS A 11 1.810 -9.584 -18.060 1.00 72.32 S ATOM 0 H CYS A 11 -1.824 -8.193 -17.020 1.00 53.31 H new ATOM 0 HA CYS A 11 0.120 -8.541 -15.176 1.00 13.33 H new ATOM 0 HB2 CYS A 11 0.331 -10.376 -16.328 1.00 22.34 H new ATOM 0 HB3 CYS A 11 -0.567 -9.682 -17.664 1.00 22.34 H new ATOM 184 N ARG A 12 1.019 -6.382 -17.456 1.00 53.12 N ATOM 185 CA ARG A 12 2.006 -5.375 -17.808 1.00 30.42 C ATOM 186 C ARG A 12 1.522 -3.987 -17.385 1.00 42.21 C ATOM 187 O ARG A 12 0.911 -3.271 -18.177 1.00 13.03 O ATOM 188 CB ARG A 12 2.281 -5.376 -19.313 1.00 11.31 C ATOM 189 CG ARG A 12 3.378 -6.381 -19.670 1.00 1.34 C ATOM 190 CD ARG A 12 4.767 -5.779 -19.446 1.00 12.24 C ATOM 191 NE ARG A 12 4.970 -4.625 -20.350 1.00 63.32 N ATOM 192 CZ ARG A 12 5.852 -3.641 -20.126 1.00 71.41 C ATOM 193 NH1 ARG A 12 6.617 -3.665 -19.026 1.00 51.23 N ATOM 194 NH2 ARG A 12 5.969 -2.634 -21.002 1.00 55.10 N ATOM 0 H ARG A 12 0.167 -6.358 -18.016 1.00 53.12 H new ATOM 0 HA ARG A 12 2.929 -5.617 -17.282 1.00 30.42 H new ATOM 0 HB2 ARG A 12 1.367 -5.623 -19.853 1.00 11.31 H new ATOM 0 HB3 ARG A 12 2.580 -4.378 -19.632 1.00 11.31 H new ATOM 0 HG2 ARG A 12 3.265 -7.279 -19.063 1.00 1.34 H new ATOM 0 HG3 ARG A 12 3.273 -6.685 -20.712 1.00 1.34 H new ATOM 0 HD2 ARG A 12 4.872 -5.462 -18.409 1.00 12.24 H new ATOM 0 HD3 ARG A 12 5.533 -6.533 -19.628 1.00 12.24 H new ATOM 0 HE ARG A 12 4.403 -4.575 -21.197 1.00 63.32 H new ATOM 0 HH11 ARG A 12 6.528 -4.432 -18.360 1.00 51.23 H new ATOM 0 HH12 ARG A 12 7.288 -2.916 -18.855 1.00 51.23 H new ATOM 0 HH21 ARG A 12 5.387 -2.616 -21.839 1.00 55.10 H new ATOM 0 HH22 ARG A 12 6.640 -1.885 -20.832 1.00 55.10 H new ATOM 208 N VAL A 13 1.814 -3.648 -16.138 1.00 41.30 N ATOM 209 CA VAL A 13 1.416 -2.358 -15.601 1.00 5.44 C ATOM 210 C VAL A 13 1.675 -1.272 -16.647 1.00 63.24 C ATOM 211 O VAL A 13 2.416 -1.492 -17.605 1.00 35.12 O ATOM 212 CB VAL A 13 2.139 -2.097 -14.277 1.00 42.45 C ATOM 213 CG1 VAL A 13 1.609 -0.829 -13.604 1.00 63.20 C ATOM 214 CG2 VAL A 13 2.025 -3.303 -13.343 1.00 41.22 C ATOM 0 H VAL A 13 2.321 -4.244 -15.484 1.00 41.30 H new ATOM 0 HA VAL A 13 0.348 -2.349 -15.381 1.00 5.44 H new ATOM 0 HB VAL A 13 3.195 -1.943 -14.497 1.00 42.45 H new ATOM 0 HG11 VAL A 13 2.139 -0.666 -12.666 1.00 63.20 H new ATOM 0 HG12 VAL A 13 1.766 0.025 -14.262 1.00 63.20 H new ATOM 0 HG13 VAL A 13 0.543 -0.941 -13.404 1.00 63.20 H new ATOM 0 HG21 VAL A 13 2.547 -3.091 -12.410 1.00 41.22 H new ATOM 0 HG22 VAL A 13 0.974 -3.503 -13.134 1.00 41.22 H new ATOM 0 HG23 VAL A 13 2.472 -4.175 -13.819 1.00 41.22 H new ATOM 224 N ARG A 14 1.051 -0.124 -16.430 1.00 31.13 N ATOM 225 CA ARG A 14 1.204 0.996 -17.342 1.00 43.14 C ATOM 226 C ARG A 14 0.352 0.781 -18.595 1.00 22.12 C ATOM 227 O ARG A 14 -0.338 -0.230 -18.714 1.00 33.01 O ATOM 228 CB ARG A 14 2.667 1.175 -17.754 1.00 21.13 C ATOM 229 CG ARG A 14 3.598 1.017 -16.550 1.00 3.10 C ATOM 230 CD ARG A 14 4.709 2.070 -16.574 1.00 73.50 C ATOM 231 NE ARG A 14 5.664 1.772 -17.664 1.00 42.34 N ATOM 232 CZ ARG A 14 6.576 2.641 -18.121 1.00 64.13 C ATOM 233 NH1 ARG A 14 6.663 3.866 -17.585 1.00 73.12 N ATOM 234 NH2 ARG A 14 7.403 2.285 -19.114 1.00 74.55 N ATOM 0 H ARG A 14 0.438 0.055 -15.635 1.00 31.13 H new ATOM 0 HA ARG A 14 0.872 1.894 -16.822 1.00 43.14 H new ATOM 0 HB2 ARG A 14 2.926 0.441 -18.517 1.00 21.13 H new ATOM 0 HB3 ARG A 14 2.806 2.160 -18.199 1.00 21.13 H new ATOM 0 HG2 ARG A 14 3.024 1.109 -15.628 1.00 3.10 H new ATOM 0 HG3 ARG A 14 4.037 0.019 -16.554 1.00 3.10 H new ATOM 0 HD2 ARG A 14 4.279 3.061 -16.717 1.00 73.50 H new ATOM 0 HD3 ARG A 14 5.230 2.083 -15.616 1.00 73.50 H new ATOM 0 HE ARG A 14 5.626 0.848 -18.094 1.00 42.34 H new ATOM 0 HH11 ARG A 14 6.035 4.138 -16.829 1.00 73.12 H new ATOM 0 HH12 ARG A 14 7.357 4.527 -17.933 1.00 73.12 H new ATOM 0 HH21 ARG A 14 7.338 1.352 -19.522 1.00 74.55 H new ATOM 0 HH22 ARG A 14 8.097 2.947 -19.462 1.00 74.55 H new ATOM 248 N GLY A 15 0.429 1.748 -19.497 1.00 53.01 N ATOM 249 CA GLY A 15 -0.327 1.677 -20.736 1.00 40.11 C ATOM 250 C GLY A 15 0.313 0.688 -21.713 1.00 11.41 C ATOM 251 O GLY A 15 0.648 1.052 -22.839 1.00 61.12 O ATOM 0 H GLY A 15 1.003 2.585 -19.395 1.00 53.01 H new ATOM 0 HA2 GLY A 15 -1.352 1.372 -20.524 1.00 40.11 H new ATOM 0 HA3 GLY A 15 -0.376 2.665 -21.193 1.00 40.11 H new ATOM 255 N ALA A 16 0.463 -0.542 -21.246 1.00 23.22 N ATOM 256 CA ALA A 16 1.057 -1.586 -22.064 1.00 1.10 C ATOM 257 C ALA A 16 0.702 -2.953 -21.476 1.00 22.03 C ATOM 258 O ALA A 16 1.524 -3.868 -21.483 1.00 70.32 O ATOM 259 CB ALA A 16 2.568 -1.365 -22.156 1.00 23.23 C ATOM 0 H ALA A 16 0.184 -0.840 -20.311 1.00 23.22 H new ATOM 0 HA ALA A 16 0.660 -1.551 -23.079 1.00 1.10 H new ATOM 0 HB1 ALA A 16 3.014 -2.148 -22.770 1.00 23.23 H new ATOM 0 HB2 ALA A 16 2.767 -0.393 -22.608 1.00 23.23 H new ATOM 0 HB3 ALA A 16 3.002 -1.396 -21.157 1.00 23.23 H new ATOM 265 N ILE A 17 -0.523 -3.048 -20.980 1.00 63.40 N ATOM 266 CA ILE A 17 -0.996 -4.288 -20.389 1.00 35.31 C ATOM 267 C ILE A 17 -0.559 -5.465 -21.264 1.00 14.12 C ATOM 268 O ILE A 17 -0.379 -6.577 -20.770 1.00 51.00 O ATOM 269 CB ILE A 17 -2.507 -4.226 -20.152 1.00 23.14 C ATOM 270 CG1 ILE A 17 -3.277 -4.527 -21.439 1.00 21.52 C ATOM 271 CG2 ILE A 17 -2.911 -2.882 -19.543 1.00 51.31 C ATOM 272 CD1 ILE A 17 -4.649 -3.850 -21.428 1.00 44.25 C ATOM 0 H ILE A 17 -1.202 -2.287 -20.975 1.00 63.40 H new ATOM 0 HA ILE A 17 -0.548 -4.437 -19.407 1.00 35.31 H new ATOM 0 HB ILE A 17 -2.772 -4.999 -19.431 1.00 23.14 H new ATOM 0 HG12 ILE A 17 -2.704 -4.181 -22.299 1.00 21.52 H new ATOM 0 HG13 ILE A 17 -3.400 -5.604 -21.550 1.00 21.52 H new ATOM 0 HG21 ILE A 17 -3.989 -2.864 -19.385 1.00 51.31 H new ATOM 0 HG22 ILE A 17 -2.402 -2.747 -18.589 1.00 51.31 H new ATOM 0 HG23 ILE A 17 -2.630 -2.076 -20.221 1.00 51.31 H new ATOM 0 HD11 ILE A 17 -5.176 -4.080 -22.354 1.00 44.25 H new ATOM 0 HD12 ILE A 17 -5.229 -4.216 -20.580 1.00 44.25 H new ATOM 0 HD13 ILE A 17 -4.522 -2.771 -21.341 1.00 44.25 H new ATOM 284 N CYS A 18 -0.402 -5.180 -22.548 1.00 2.40 N ATOM 285 CA CYS A 18 0.011 -6.200 -23.496 1.00 73.33 C ATOM 286 C CYS A 18 0.600 -5.505 -24.725 1.00 12.50 C ATOM 287 O CYS A 18 0.444 -4.296 -24.893 1.00 32.02 O ATOM 288 CB CYS A 18 -1.147 -7.129 -23.867 1.00 32.22 C ATOM 289 SG CYS A 18 -2.787 -6.319 -23.943 1.00 25.40 S ATOM 0 H CYS A 18 -0.554 -4.257 -22.954 1.00 2.40 H new ATOM 0 HA CYS A 18 0.770 -6.836 -23.041 1.00 73.33 H new ATOM 0 HB2 CYS A 18 -0.935 -7.581 -24.836 1.00 32.22 H new ATOM 0 HB3 CYS A 18 -1.191 -7.940 -23.140 1.00 32.22 H new ATOM 294 N HIS A 19 1.265 -6.297 -25.553 1.00 35.45 N ATOM 295 CA HIS A 19 1.878 -5.773 -26.761 1.00 13.21 C ATOM 296 C HIS A 19 0.940 -4.753 -27.411 1.00 5.12 C ATOM 297 O HIS A 19 -0.266 -4.976 -27.491 1.00 34.21 O ATOM 298 CB HIS A 19 2.268 -6.908 -27.709 1.00 72.22 C ATOM 299 CG HIS A 19 2.938 -6.444 -28.980 1.00 43.12 C ATOM 300 ND1 HIS A 19 2.420 -5.438 -29.777 1.00 73.20 N ATOM 301 CD2 HIS A 19 4.090 -6.857 -29.582 1.00 61.15 C ATOM 302 CE1 HIS A 19 3.230 -5.263 -30.810 1.00 65.11 C ATOM 303 NE2 HIS A 19 4.265 -6.144 -30.688 1.00 51.20 N ATOM 0 H HIS A 19 1.393 -7.299 -25.411 1.00 35.45 H new ATOM 0 HA HIS A 19 2.803 -5.255 -26.508 1.00 13.21 H new ATOM 0 HB2 HIS A 19 2.938 -7.591 -27.186 1.00 72.22 H new ATOM 0 HB3 HIS A 19 1.374 -7.475 -27.968 1.00 72.22 H new ATOM 0 HD1 HIS A 19 1.560 -4.919 -29.599 1.00 73.20 H new ATOM 0 HD2 HIS A 19 4.748 -7.633 -29.220 1.00 61.15 H new ATOM 0 HE1 HIS A 19 3.095 -4.549 -31.609 1.00 65.11 H new ATOM 312 N PRO A 20 1.547 -3.626 -27.870 1.00 65.04 N ATOM 313 CA PRO A 20 0.781 -2.571 -28.511 1.00 33.02 C ATOM 314 C PRO A 20 0.374 -2.973 -29.930 1.00 45.32 C ATOM 315 O PRO A 20 1.150 -3.605 -30.646 1.00 53.43 O ATOM 316 CB PRO A 20 1.685 -1.350 -28.475 1.00 22.01 C ATOM 317 CG PRO A 20 3.091 -1.879 -28.239 1.00 74.11 C ATOM 318 CD PRO A 20 2.975 -3.327 -27.793 1.00 35.42 C ATOM 0 HA PRO A 20 -0.161 -2.367 -28.002 1.00 33.02 H new ATOM 0 HB2 PRO A 20 1.629 -0.795 -29.411 1.00 22.01 H new ATOM 0 HB3 PRO A 20 1.386 -0.666 -27.680 1.00 22.01 H new ATOM 0 HG2 PRO A 20 3.684 -1.807 -29.151 1.00 74.11 H new ATOM 0 HG3 PRO A 20 3.600 -1.285 -27.480 1.00 74.11 H new ATOM 0 HD2 PRO A 20 3.553 -3.988 -28.439 1.00 35.42 H new ATOM 0 HD3 PRO A 20 3.353 -3.461 -26.780 1.00 35.42 H new ATOM 326 N VAL A 21 -0.840 -2.589 -30.295 1.00 33.34 N ATOM 327 CA VAL A 21 -1.359 -2.901 -31.616 1.00 22.44 C ATOM 328 C VAL A 21 -1.829 -4.357 -31.643 1.00 70.13 C ATOM 329 O VAL A 21 -2.990 -4.633 -31.943 1.00 2.41 O ATOM 330 CB VAL A 21 -0.302 -2.594 -32.679 1.00 31.24 C ATOM 331 CG1 VAL A 21 -0.939 -2.465 -34.064 1.00 31.24 C ATOM 332 CG2 VAL A 21 0.487 -1.334 -32.319 1.00 25.14 C ATOM 0 H VAL A 21 -1.480 -2.064 -29.699 1.00 33.34 H new ATOM 0 HA VAL A 21 -2.222 -2.276 -31.845 1.00 22.44 H new ATOM 0 HB VAL A 21 0.397 -3.430 -32.708 1.00 31.24 H new ATOM 0 HG11 VAL A 21 -0.166 -2.247 -34.801 1.00 31.24 H new ATOM 0 HG12 VAL A 21 -1.435 -3.400 -34.325 1.00 31.24 H new ATOM 0 HG13 VAL A 21 -1.670 -1.656 -34.054 1.00 31.24 H new ATOM 0 HG21 VAL A 21 1.232 -1.138 -33.091 1.00 25.14 H new ATOM 0 HG22 VAL A 21 -0.194 -0.486 -32.248 1.00 25.14 H new ATOM 0 HG23 VAL A 21 0.987 -1.479 -31.361 1.00 25.14 H new ATOM 342 N PHE A 22 -0.903 -5.251 -31.327 1.00 14.42 N ATOM 343 CA PHE A 22 -1.209 -6.671 -31.312 1.00 24.23 C ATOM 344 C PHE A 22 -0.145 -7.452 -30.537 1.00 33.31 C ATOM 345 O PHE A 22 0.530 -6.897 -29.672 1.00 22.34 O ATOM 346 CB PHE A 22 -1.212 -7.143 -32.767 1.00 30.41 C ATOM 347 CG PHE A 22 0.165 -7.555 -33.291 1.00 5.51 C ATOM 348 CD1 PHE A 22 1.287 -6.980 -32.779 1.00 51.34 C ATOM 349 CD2 PHE A 22 0.268 -8.495 -34.268 1.00 45.42 C ATOM 350 CE1 PHE A 22 2.565 -7.361 -33.266 1.00 23.23 C ATOM 351 CE2 PHE A 22 1.547 -8.876 -34.755 1.00 31.14 C ATOM 352 CZ PHE A 22 2.668 -8.301 -34.243 1.00 63.21 C ATOM 0 H PHE A 22 0.059 -5.019 -31.080 1.00 14.42 H new ATOM 0 HA PHE A 22 -2.171 -6.840 -30.828 1.00 24.23 H new ATOM 0 HB2 PHE A 22 -1.893 -7.988 -32.862 1.00 30.41 H new ATOM 0 HB3 PHE A 22 -1.605 -6.344 -33.396 1.00 30.41 H new ATOM 0 HD1 PHE A 22 1.205 -6.234 -32.002 1.00 51.34 H new ATOM 0 HD2 PHE A 22 -0.622 -8.952 -34.674 1.00 45.42 H new ATOM 0 HE1 PHE A 22 3.456 -6.904 -32.860 1.00 23.23 H new ATOM 0 HE2 PHE A 22 1.629 -9.622 -35.532 1.00 31.14 H new ATOM 0 HZ PHE A 22 3.640 -8.591 -34.613 1.00 63.21 H new ATOM 362 N CYS A 23 -0.030 -8.728 -30.876 1.00 2.13 N ATOM 363 CA CYS A 23 0.940 -9.591 -30.223 1.00 12.13 C ATOM 364 C CYS A 23 1.447 -10.606 -31.249 1.00 20.24 C ATOM 365 O CYS A 23 0.654 -11.251 -31.933 1.00 44.14 O ATOM 366 CB CYS A 23 0.348 -10.274 -28.988 1.00 41.01 C ATOM 367 SG CYS A 23 1.282 -10.001 -27.438 1.00 63.13 S ATOM 0 H CYS A 23 -0.592 -9.185 -31.594 1.00 2.13 H new ATOM 0 HA CYS A 23 1.777 -8.994 -29.861 1.00 12.13 H new ATOM 0 HB2 CYS A 23 -0.673 -9.918 -28.848 1.00 41.01 H new ATOM 0 HB3 CYS A 23 0.289 -11.346 -29.176 1.00 41.01 H new ATOM 372 N PRO A 24 2.800 -10.720 -31.325 1.00 1.35 N ATOM 373 CA PRO A 24 3.422 -11.646 -32.255 1.00 45.44 C ATOM 374 C PRO A 24 3.294 -13.088 -31.762 1.00 25.20 C ATOM 375 O PRO A 24 2.369 -13.415 -31.021 1.00 14.20 O ATOM 376 CB PRO A 24 4.866 -11.182 -32.366 1.00 54.53 C ATOM 377 CG PRO A 24 5.117 -10.307 -31.149 1.00 11.13 C ATOM 378 CD PRO A 24 3.770 -9.972 -30.529 1.00 71.32 C ATOM 0 HA PRO A 24 2.941 -11.646 -33.233 1.00 45.44 H new ATOM 0 HB2 PRO A 24 5.549 -12.031 -32.384 1.00 54.53 H new ATOM 0 HB3 PRO A 24 5.027 -10.624 -33.288 1.00 54.53 H new ATOM 0 HG2 PRO A 24 5.750 -10.827 -30.429 1.00 11.13 H new ATOM 0 HG3 PRO A 24 5.642 -9.396 -31.436 1.00 11.13 H new ATOM 0 HD2 PRO A 24 3.733 -10.266 -29.480 1.00 71.32 H new ATOM 0 HD3 PRO A 24 3.572 -8.901 -30.567 1.00 71.32 H new ATOM 386 N ARG A 25 4.238 -13.913 -32.193 1.00 34.03 N ATOM 387 CA ARG A 25 4.242 -15.313 -31.804 1.00 21.11 C ATOM 388 C ARG A 25 5.648 -15.742 -31.380 1.00 2.34 C ATOM 389 O ARG A 25 6.631 -15.088 -31.725 1.00 0.52 O ATOM 390 CB ARG A 25 3.769 -16.205 -32.953 1.00 65.43 C ATOM 391 CG ARG A 25 2.285 -16.546 -32.809 1.00 12.55 C ATOM 392 CD ARG A 25 1.715 -17.085 -34.122 1.00 41.43 C ATOM 393 NE ARG A 25 0.238 -17.002 -34.105 1.00 34.52 N ATOM 394 CZ ARG A 25 -0.555 -17.859 -33.445 1.00 44.34 C ATOM 395 NH1 ARG A 25 -0.016 -18.867 -32.746 1.00 11.32 N ATOM 396 NH2 ARG A 25 -1.885 -17.707 -33.486 1.00 35.13 N ATOM 0 H ARG A 25 5.005 -13.639 -32.807 1.00 34.03 H new ATOM 0 HA ARG A 25 3.555 -15.426 -30.965 1.00 21.11 H new ATOM 0 HB2 ARG A 25 3.939 -15.700 -33.904 1.00 65.43 H new ATOM 0 HB3 ARG A 25 4.356 -17.123 -32.971 1.00 65.43 H new ATOM 0 HG2 ARG A 25 2.154 -17.287 -32.020 1.00 12.55 H new ATOM 0 HG3 ARG A 25 1.732 -15.657 -32.506 1.00 12.55 H new ATOM 0 HD2 ARG A 25 2.110 -16.513 -34.961 1.00 41.43 H new ATOM 0 HD3 ARG A 25 2.028 -18.119 -34.266 1.00 41.43 H new ATOM 0 HE ARG A 25 -0.205 -16.246 -34.628 1.00 34.52 H new ATOM 0 HH11 ARG A 25 0.997 -18.982 -32.716 1.00 11.32 H new ATOM 0 HH12 ARG A 25 -0.619 -19.519 -32.244 1.00 11.32 H new ATOM 0 HH21 ARG A 25 -2.294 -16.940 -34.019 1.00 35.13 H new ATOM 0 HH22 ARG A 25 -2.488 -18.359 -32.984 1.00 35.13 H new ATOM 410 N ARG A 26 5.699 -16.838 -30.637 1.00 44.21 N ATOM 411 CA ARG A 26 6.969 -17.361 -30.162 1.00 71.31 C ATOM 412 C ARG A 26 7.539 -16.459 -29.066 1.00 15.22 C ATOM 413 O ARG A 26 8.506 -16.822 -28.399 1.00 2.43 O ATOM 414 CB ARG A 26 7.982 -17.468 -31.303 1.00 44.33 C ATOM 415 CG ARG A 26 8.436 -18.916 -31.501 1.00 1.54 C ATOM 416 CD ARG A 26 7.550 -19.634 -32.520 1.00 53.32 C ATOM 417 NE ARG A 26 8.186 -19.601 -33.856 1.00 24.41 N ATOM 418 CZ ARG A 26 9.326 -20.237 -34.160 1.00 40.24 C ATOM 419 NH1 ARG A 26 9.961 -20.958 -33.226 1.00 43.25 N ATOM 420 NH2 ARG A 26 9.831 -20.151 -35.399 1.00 34.41 N ATOM 0 H ARG A 26 4.882 -17.378 -30.352 1.00 44.21 H new ATOM 0 HA ARG A 26 6.787 -18.357 -29.759 1.00 71.31 H new ATOM 0 HB2 ARG A 26 7.537 -17.094 -32.225 1.00 44.33 H new ATOM 0 HB3 ARG A 26 8.846 -16.839 -31.087 1.00 44.33 H new ATOM 0 HG2 ARG A 26 9.472 -18.933 -31.839 1.00 1.54 H new ATOM 0 HG3 ARG A 26 8.403 -19.445 -30.548 1.00 1.54 H new ATOM 0 HD2 ARG A 26 7.389 -20.667 -32.210 1.00 53.32 H new ATOM 0 HD3 ARG A 26 6.571 -19.157 -32.562 1.00 53.32 H new ATOM 0 HE ARG A 26 7.729 -19.061 -34.591 1.00 24.41 H new ATOM 0 HH11 ARG A 26 9.577 -21.023 -32.283 1.00 43.25 H new ATOM 0 HH12 ARG A 26 10.829 -21.442 -33.458 1.00 43.25 H new ATOM 0 HH21 ARG A 26 9.348 -19.602 -36.110 1.00 34.41 H new ATOM 0 HH22 ARG A 26 10.699 -20.635 -35.631 1.00 34.41 H new ATOM 434 N TYR A 27 6.914 -15.300 -28.914 1.00 20.35 N ATOM 435 CA TYR A 27 7.347 -14.343 -27.910 1.00 33.14 C ATOM 436 C TYR A 27 7.519 -15.018 -26.547 1.00 44.22 C ATOM 437 O TYR A 27 8.535 -15.665 -26.295 1.00 52.32 O ATOM 438 CB TYR A 27 6.230 -13.301 -27.812 1.00 25.35 C ATOM 439 CG TYR A 27 4.825 -13.877 -27.992 1.00 55.14 C ATOM 440 CD1 TYR A 27 4.580 -15.204 -27.704 1.00 72.11 C ATOM 441 CD2 TYR A 27 3.801 -13.069 -28.444 1.00 12.32 C ATOM 442 CE1 TYR A 27 3.257 -15.746 -27.874 1.00 55.23 C ATOM 443 CE2 TYR A 27 2.477 -13.610 -28.614 1.00 65.41 C ATOM 444 CZ TYR A 27 2.271 -14.922 -28.321 1.00 34.21 C ATOM 445 OH TYR A 27 1.021 -15.434 -28.482 1.00 12.23 O ATOM 0 H TYR A 27 6.112 -15.003 -29.469 1.00 20.35 H new ATOM 0 HA TYR A 27 8.306 -13.904 -28.186 1.00 33.14 H new ATOM 0 HB2 TYR A 27 6.289 -12.811 -26.840 1.00 25.35 H new ATOM 0 HB3 TYR A 27 6.396 -12.533 -28.567 1.00 25.35 H new ATOM 0 HD1 TYR A 27 5.381 -15.836 -27.351 1.00 72.11 H new ATOM 0 HD2 TYR A 27 3.993 -12.031 -28.670 1.00 12.32 H new ATOM 0 HE1 TYR A 27 3.052 -16.783 -27.652 1.00 55.23 H new ATOM 0 HE2 TYR A 27 1.667 -12.988 -28.966 1.00 65.41 H new ATOM 0 HH TYR A 27 0.419 -14.732 -28.806 1.00 12.23 H new ATOM 455 N LYS A 28 6.512 -14.844 -25.704 1.00 41.44 N ATOM 456 CA LYS A 28 6.540 -15.427 -24.374 1.00 71.51 C ATOM 457 C LYS A 28 5.273 -15.023 -23.618 1.00 0.34 C ATOM 458 O LYS A 28 5.149 -13.883 -23.172 1.00 43.11 O ATOM 459 CB LYS A 28 7.835 -15.051 -23.651 1.00 34.52 C ATOM 460 CG LYS A 28 8.740 -16.273 -23.476 1.00 53.22 C ATOM 461 CD LYS A 28 10.177 -15.850 -23.164 1.00 35.24 C ATOM 462 CE LYS A 28 10.938 -16.975 -22.459 1.00 12.10 C ATOM 463 NZ LYS A 28 12.049 -16.423 -21.653 1.00 45.51 N ATOM 0 H LYS A 28 5.671 -14.307 -25.917 1.00 41.44 H new ATOM 0 HA LYS A 28 6.541 -16.515 -24.435 1.00 71.51 H new ATOM 0 HB2 LYS A 28 8.361 -14.282 -24.217 1.00 34.52 H new ATOM 0 HB3 LYS A 28 7.601 -14.625 -22.676 1.00 34.52 H new ATOM 0 HG2 LYS A 28 8.359 -16.900 -22.670 1.00 53.22 H new ATOM 0 HG3 LYS A 28 8.723 -16.876 -24.384 1.00 53.22 H new ATOM 0 HD2 LYS A 28 10.690 -15.582 -24.088 1.00 35.24 H new ATOM 0 HD3 LYS A 28 10.170 -14.960 -22.534 1.00 35.24 H new ATOM 0 HE2 LYS A 28 10.258 -17.535 -21.817 1.00 12.10 H new ATOM 0 HE3 LYS A 28 11.329 -17.675 -23.197 1.00 12.10 H new ATOM 0 HZ1 LYS A 28 12.555 -17.200 -21.181 1.00 45.51 H new ATOM 0 HZ2 LYS A 28 12.706 -15.908 -22.274 1.00 45.51 H new ATOM 0 HZ3 LYS A 28 11.668 -15.772 -20.937 1.00 45.51 H new ATOM 477 N GLN A 29 4.364 -15.979 -23.496 1.00 0.21 N ATOM 478 CA GLN A 29 3.111 -15.736 -22.801 1.00 61.21 C ATOM 479 C GLN A 29 3.379 -15.322 -21.353 1.00 31.23 C ATOM 480 O GLN A 29 3.994 -16.069 -20.594 1.00 24.14 O ATOM 481 CB GLN A 29 2.204 -16.967 -22.861 1.00 11.33 C ATOM 482 CG GLN A 29 0.925 -16.745 -22.051 1.00 0.14 C ATOM 483 CD GLN A 29 -0.239 -17.550 -22.632 1.00 22.21 C ATOM 484 OE1 GLN A 29 -0.191 -18.764 -22.748 1.00 11.14 O ATOM 485 NE2 GLN A 29 -1.284 -16.809 -22.990 1.00 22.51 N ATOM 0 H GLN A 29 4.470 -16.923 -23.867 1.00 0.21 H new ATOM 0 HA GLN A 29 2.592 -14.918 -23.302 1.00 61.21 H new ATOM 0 HB2 GLN A 29 1.949 -17.185 -23.898 1.00 11.33 H new ATOM 0 HB3 GLN A 29 2.737 -17.835 -22.475 1.00 11.33 H new ATOM 0 HG2 GLN A 29 1.092 -17.037 -21.014 1.00 0.14 H new ATOM 0 HG3 GLN A 29 0.672 -15.685 -22.047 1.00 0.14 H new ATOM 0 HE21 GLN A 29 -1.258 -15.797 -22.865 1.00 22.51 H new ATOM 0 HE22 GLN A 29 -2.111 -17.253 -23.389 1.00 22.51 H new ATOM 494 N ILE A 30 2.903 -14.133 -21.013 1.00 64.12 N ATOM 495 CA ILE A 30 3.084 -13.611 -19.669 1.00 52.23 C ATOM 496 C ILE A 30 1.765 -13.010 -19.179 1.00 31.11 C ATOM 497 O ILE A 30 1.722 -12.371 -18.129 1.00 21.33 O ATOM 498 CB ILE A 30 4.259 -12.631 -19.628 1.00 75.33 C ATOM 499 CG1 ILE A 30 5.551 -13.305 -20.093 1.00 70.43 C ATOM 500 CG2 ILE A 30 4.405 -12.008 -18.238 1.00 72.55 C ATOM 501 CD1 ILE A 30 6.069 -14.284 -19.038 1.00 22.41 C ATOM 0 H ILE A 30 2.392 -13.516 -21.645 1.00 64.12 H new ATOM 0 HA ILE A 30 3.345 -14.414 -18.980 1.00 52.23 H new ATOM 0 HB ILE A 30 4.051 -11.819 -20.324 1.00 75.33 H new ATOM 0 HG12 ILE A 30 5.373 -13.834 -21.029 1.00 70.43 H new ATOM 0 HG13 ILE A 30 6.308 -12.547 -20.294 1.00 70.43 H new ATOM 0 HG21 ILE A 30 5.247 -11.316 -18.236 1.00 72.55 H new ATOM 0 HG22 ILE A 30 3.492 -11.470 -17.983 1.00 72.55 H new ATOM 0 HG23 ILE A 30 4.580 -12.794 -17.504 1.00 72.55 H new ATOM 0 HD11 ILE A 30 6.988 -14.749 -19.394 1.00 22.41 H new ATOM 0 HD12 ILE A 30 6.269 -13.747 -18.111 1.00 22.41 H new ATOM 0 HD13 ILE A 30 5.319 -15.054 -18.857 1.00 22.41 H new ATOM 513 N GLY A 31 0.721 -13.236 -19.963 1.00 31.43 N ATOM 514 CA GLY A 31 -0.596 -12.726 -19.621 1.00 42.44 C ATOM 515 C GLY A 31 -1.466 -12.574 -20.871 1.00 20.12 C ATOM 516 O GLY A 31 -0.997 -12.789 -21.988 1.00 14.43 O ATOM 0 H GLY A 31 0.760 -13.765 -20.834 1.00 31.43 H new ATOM 0 HA2 GLY A 31 -1.080 -13.402 -18.916 1.00 42.44 H new ATOM 0 HA3 GLY A 31 -0.498 -11.762 -19.122 1.00 42.44 H new ATOM 520 N THR A 32 -2.718 -12.206 -20.640 1.00 45.32 N ATOM 521 CA THR A 32 -3.657 -12.023 -21.733 1.00 54.01 C ATOM 522 C THR A 32 -4.712 -10.979 -21.361 1.00 1.12 C ATOM 523 O THR A 32 -5.375 -11.101 -20.332 1.00 53.23 O ATOM 524 CB THR A 32 -4.251 -13.390 -22.079 1.00 54.23 C ATOM 525 OG1 THR A 32 -4.006 -14.179 -20.919 1.00 25.23 O ATOM 526 CG2 THR A 32 -3.473 -14.103 -23.187 1.00 31.02 C ATOM 0 H THR A 32 -3.103 -12.030 -19.712 1.00 45.32 H new ATOM 0 HA THR A 32 -3.159 -11.634 -22.621 1.00 54.01 H new ATOM 0 HB THR A 32 -5.289 -13.267 -22.387 1.00 54.23 H new ATOM 0 HG1 THR A 32 -4.361 -15.082 -21.057 1.00 25.23 H new ATOM 0 HG21 THR A 32 -3.936 -15.068 -23.394 1.00 31.02 H new ATOM 0 HG22 THR A 32 -3.485 -13.493 -24.091 1.00 31.02 H new ATOM 0 HG23 THR A 32 -2.442 -14.256 -22.867 1.00 31.02 H new ATOM 534 N CYS A 33 -4.834 -9.976 -22.218 1.00 4.11 N ATOM 535 CA CYS A 33 -5.796 -8.911 -21.992 1.00 31.01 C ATOM 536 C CYS A 33 -6.987 -9.134 -22.926 1.00 32.01 C ATOM 537 O CYS A 33 -6.822 -9.621 -24.043 1.00 62.50 O ATOM 538 CB CYS A 33 -5.168 -7.530 -22.188 1.00 1.21 C ATOM 539 SG CYS A 33 -4.317 -7.294 -23.791 1.00 23.33 S ATOM 0 H CYS A 33 -4.282 -9.878 -23.070 1.00 4.11 H new ATOM 0 HA CYS A 33 -6.137 -8.939 -20.957 1.00 31.01 H new ATOM 0 HB2 CYS A 33 -5.948 -6.775 -22.092 1.00 1.21 H new ATOM 0 HB3 CYS A 33 -4.453 -7.354 -21.384 1.00 1.21 H new ATOM 544 N GLY A 34 -8.161 -8.766 -22.434 1.00 31.52 N ATOM 545 CA GLY A 34 -9.380 -8.920 -23.210 1.00 65.35 C ATOM 546 C GLY A 34 -9.106 -8.725 -24.703 1.00 75.33 C ATOM 547 O GLY A 34 -9.582 -9.500 -25.531 1.00 74.25 O ATOM 0 H GLY A 34 -8.294 -8.361 -21.507 1.00 31.52 H new ATOM 0 HA2 GLY A 34 -9.801 -9.911 -23.040 1.00 65.35 H new ATOM 0 HA3 GLY A 34 -10.123 -8.196 -22.875 1.00 65.35 H new ATOM 551 N LEU A 35 -8.341 -7.686 -25.001 1.00 51.33 N ATOM 552 CA LEU A 35 -7.999 -7.379 -26.380 1.00 0.02 C ATOM 553 C LEU A 35 -7.780 -8.683 -27.149 1.00 33.52 C ATOM 554 O LEU A 35 -6.947 -9.502 -26.765 1.00 21.53 O ATOM 555 CB LEU A 35 -6.805 -6.424 -26.436 1.00 24.52 C ATOM 556 CG LEU A 35 -7.140 -4.935 -26.538 1.00 34.21 C ATOM 557 CD1 LEU A 35 -6.763 -4.199 -25.251 1.00 50.31 C ATOM 558 CD2 LEU A 35 -6.485 -4.309 -27.770 1.00 41.42 C ATOM 0 H LEU A 35 -7.948 -7.045 -24.311 1.00 51.33 H new ATOM 0 HA LEU A 35 -8.820 -6.855 -26.868 1.00 0.02 H new ATOM 0 HB2 LEU A 35 -6.199 -6.579 -25.543 1.00 24.52 H new ATOM 0 HB3 LEU A 35 -6.187 -6.696 -27.292 1.00 24.52 H new ATOM 0 HG LEU A 35 -8.218 -4.835 -26.662 1.00 34.21 H new ATOM 0 HD11 LEU A 35 -7.012 -3.142 -25.350 1.00 50.31 H new ATOM 0 HD12 LEU A 35 -7.315 -4.625 -24.413 1.00 50.31 H new ATOM 0 HD13 LEU A 35 -5.693 -4.305 -25.071 1.00 50.31 H new ATOM 0 HD21 LEU A 35 -6.739 -3.250 -27.819 1.00 41.42 H new ATOM 0 HD22 LEU A 35 -5.403 -4.420 -27.702 1.00 41.42 H new ATOM 0 HD23 LEU A 35 -6.846 -4.810 -28.668 1.00 41.42 H new ATOM 570 N PRO A 36 -8.564 -8.840 -28.249 1.00 63.15 N ATOM 571 CA PRO A 36 -8.464 -10.031 -29.076 1.00 21.02 C ATOM 572 C PRO A 36 -7.200 -9.996 -29.938 1.00 31.13 C ATOM 573 O PRO A 36 -7.192 -9.392 -31.009 1.00 44.01 O ATOM 574 CB PRO A 36 -9.743 -10.048 -29.897 1.00 63.31 C ATOM 575 CG PRO A 36 -10.293 -8.632 -29.842 1.00 23.30 C ATOM 576 CD PRO A 36 -9.562 -7.891 -28.735 1.00 25.14 C ATOM 0 HA PRO A 36 -8.371 -10.945 -28.489 1.00 21.02 H new ATOM 0 HB2 PRO A 36 -9.543 -10.350 -30.925 1.00 63.31 H new ATOM 0 HB3 PRO A 36 -10.459 -10.761 -29.489 1.00 63.31 H new ATOM 0 HG2 PRO A 36 -10.149 -8.129 -30.798 1.00 23.30 H new ATOM 0 HG3 PRO A 36 -11.366 -8.646 -29.648 1.00 23.30 H new ATOM 0 HD2 PRO A 36 -9.093 -6.981 -29.110 1.00 25.14 H new ATOM 0 HD3 PRO A 36 -10.245 -7.593 -27.940 1.00 25.14 H new ATOM 584 N GLY A 37 -6.163 -10.652 -29.438 1.00 11.24 N ATOM 585 CA GLY A 37 -4.897 -10.704 -30.149 1.00 1.45 C ATOM 586 C GLY A 37 -3.811 -9.936 -29.391 1.00 72.23 C ATOM 587 O GLY A 37 -2.699 -9.772 -29.891 1.00 31.24 O ATOM 0 H GLY A 37 -6.174 -11.152 -28.549 1.00 11.24 H new ATOM 0 HA2 GLY A 37 -4.591 -11.742 -30.278 1.00 1.45 H new ATOM 0 HA3 GLY A 37 -5.018 -10.281 -31.146 1.00 1.45 H new ATOM 591 N THR A 38 -4.172 -9.486 -28.198 1.00 60.44 N ATOM 592 CA THR A 38 -3.242 -8.740 -27.367 1.00 75.24 C ATOM 593 C THR A 38 -2.982 -9.486 -26.057 1.00 44.03 C ATOM 594 O THR A 38 -3.875 -9.610 -25.221 1.00 71.51 O ATOM 595 CB THR A 38 -3.813 -7.335 -27.164 1.00 32.42 C ATOM 596 OG1 THR A 38 -4.353 -6.992 -28.437 1.00 60.00 O ATOM 597 CG2 THR A 38 -2.723 -6.289 -26.927 1.00 5.11 C ATOM 0 H THR A 38 -5.095 -9.624 -27.787 1.00 60.44 H new ATOM 0 HA THR A 38 -2.269 -8.644 -27.849 1.00 75.24 H new ATOM 0 HB THR A 38 -4.500 -7.341 -26.318 1.00 32.42 H new ATOM 0 HG1 THR A 38 -4.161 -6.051 -28.631 1.00 60.00 H new ATOM 0 HG21 THR A 38 -3.182 -5.310 -26.789 1.00 5.11 H new ATOM 0 HG22 THR A 38 -2.154 -6.552 -26.035 1.00 5.11 H new ATOM 0 HG23 THR A 38 -2.055 -6.258 -27.788 1.00 5.11 H new ATOM 605 N LYS A 39 -1.753 -9.963 -25.919 1.00 51.44 N ATOM 606 CA LYS A 39 -1.363 -10.693 -24.725 1.00 52.32 C ATOM 607 C LYS A 39 -0.067 -10.099 -24.170 1.00 13.43 C ATOM 608 O LYS A 39 0.534 -9.222 -24.789 1.00 73.55 O ATOM 609 CB LYS A 39 -1.276 -12.192 -25.018 1.00 54.12 C ATOM 610 CG LYS A 39 -0.447 -12.458 -26.276 1.00 41.52 C ATOM 611 CD LYS A 39 1.020 -12.712 -25.922 1.00 53.13 C ATOM 612 CE LYS A 39 1.249 -14.181 -25.560 1.00 45.42 C ATOM 613 NZ LYS A 39 0.535 -14.524 -24.310 1.00 61.13 N ATOM 0 H LYS A 39 -1.015 -9.858 -26.615 1.00 51.44 H new ATOM 0 HA LYS A 39 -2.121 -10.587 -23.949 1.00 52.32 H new ATOM 0 HB2 LYS A 39 -0.829 -12.707 -24.168 1.00 54.12 H new ATOM 0 HB3 LYS A 39 -2.279 -12.600 -25.146 1.00 54.12 H new ATOM 0 HG2 LYS A 39 -0.851 -13.320 -26.807 1.00 41.52 H new ATOM 0 HG3 LYS A 39 -0.520 -11.605 -26.951 1.00 41.52 H new ATOM 0 HD2 LYS A 39 1.654 -12.438 -26.765 1.00 53.13 H new ATOM 0 HD3 LYS A 39 1.311 -12.078 -25.085 1.00 53.13 H new ATOM 0 HE2 LYS A 39 0.901 -14.820 -26.372 1.00 45.42 H new ATOM 0 HE3 LYS A 39 2.316 -14.370 -25.440 1.00 45.42 H new ATOM 0 HZ1 LYS A 39 0.728 -15.515 -24.060 1.00 61.13 H new ATOM 0 HZ2 LYS A 39 0.862 -13.903 -23.542 1.00 61.13 H new ATOM 0 HZ3 LYS A 39 -0.488 -14.395 -24.448 1.00 61.13 H new ATOM 627 N CYS A 40 0.325 -10.599 -23.007 1.00 61.25 N ATOM 628 CA CYS A 40 1.539 -10.129 -22.361 1.00 53.15 C ATOM 629 C CYS A 40 2.723 -10.906 -22.940 1.00 51.11 C ATOM 630 O CYS A 40 3.173 -11.887 -22.351 1.00 63.30 O ATOM 631 CB CYS A 40 1.457 -10.262 -20.839 1.00 65.25 C ATOM 632 SG CYS A 40 1.262 -8.681 -19.940 1.00 5.51 S ATOM 0 H CYS A 40 -0.177 -11.325 -22.495 1.00 61.25 H new ATOM 0 HA CYS A 40 1.672 -9.066 -22.560 1.00 53.15 H new ATOM 0 HB2 CYS A 40 0.618 -10.911 -20.590 1.00 65.25 H new ATOM 0 HB3 CYS A 40 2.360 -10.757 -20.483 1.00 65.25 H new ATOM 637 N CYS A 41 3.193 -10.438 -24.087 1.00 4.44 N ATOM 638 CA CYS A 41 4.317 -11.076 -24.751 1.00 74.34 C ATOM 639 C CYS A 41 5.546 -10.181 -24.584 1.00 21.32 C ATOM 640 O CYS A 41 5.450 -8.960 -24.699 1.00 31.43 O ATOM 641 CB CYS A 41 4.015 -11.362 -26.224 1.00 13.51 C ATOM 642 SG CYS A 41 2.922 -10.137 -27.034 1.00 64.34 S ATOM 0 H CYS A 41 2.816 -9.625 -24.573 1.00 4.44 H new ATOM 0 HA CYS A 41 4.511 -12.046 -24.292 1.00 74.34 H new ATOM 0 HB2 CYS A 41 4.956 -11.406 -26.772 1.00 13.51 H new ATOM 0 HB3 CYS A 41 3.554 -12.347 -26.302 1.00 13.51 H new ATOM 647 N LYS A 42 6.674 -10.823 -24.315 1.00 35.20 N ATOM 648 CA LYS A 42 7.921 -10.100 -24.131 1.00 35.55 C ATOM 649 C LYS A 42 8.015 -8.981 -25.170 1.00 30.53 C ATOM 650 O LYS A 42 7.939 -9.237 -26.371 1.00 14.45 O ATOM 651 CB LYS A 42 9.108 -11.065 -24.156 1.00 72.20 C ATOM 652 CG LYS A 42 9.420 -11.513 -25.585 1.00 51.14 C ATOM 653 CD LYS A 42 10.364 -10.526 -26.275 1.00 54.14 C ATOM 654 CE LYS A 42 11.756 -11.133 -26.455 1.00 24.22 C ATOM 655 NZ LYS A 42 12.080 -11.272 -27.892 1.00 72.33 N ATOM 0 H LYS A 42 6.750 -11.836 -24.220 1.00 35.20 H new ATOM 0 HA LYS A 42 7.946 -9.626 -23.150 1.00 35.55 H new ATOM 0 HB2 LYS A 42 9.984 -10.581 -23.723 1.00 72.20 H new ATOM 0 HB3 LYS A 42 8.887 -11.935 -23.538 1.00 72.20 H new ATOM 0 HG2 LYS A 42 9.873 -12.504 -25.568 1.00 51.14 H new ATOM 0 HG3 LYS A 42 8.494 -11.595 -26.155 1.00 51.14 H new ATOM 0 HD2 LYS A 42 9.957 -10.247 -27.247 1.00 54.14 H new ATOM 0 HD3 LYS A 42 10.435 -9.612 -25.685 1.00 54.14 H new ATOM 0 HE2 LYS A 42 12.500 -10.502 -25.968 1.00 24.22 H new ATOM 0 HE3 LYS A 42 11.799 -12.109 -25.971 1.00 24.22 H new ATOM 0 HZ1 LYS A 42 13.029 -11.686 -27.996 1.00 72.33 H new ATOM 0 HZ2 LYS A 42 11.380 -11.892 -28.347 1.00 72.33 H new ATOM 0 HZ3 LYS A 42 12.059 -10.336 -28.345 1.00 72.33 H new ATOM 669 N LYS A 43 8.180 -7.766 -24.670 1.00 13.42 N ATOM 670 CA LYS A 43 8.285 -6.607 -25.540 1.00 4.31 C ATOM 671 C LYS A 43 9.678 -6.574 -26.172 1.00 62.42 C ATOM 672 O LYS A 43 9.808 -6.492 -27.393 1.00 2.35 O ATOM 673 CB LYS A 43 7.926 -5.330 -24.777 1.00 44.34 C ATOM 674 CG LYS A 43 6.661 -4.687 -25.349 1.00 60.12 C ATOM 675 CD LYS A 43 5.409 -5.239 -24.665 1.00 73.23 C ATOM 676 CE LYS A 43 4.445 -4.111 -24.293 1.00 12.20 C ATOM 677 NZ LYS A 43 3.084 -4.646 -24.066 1.00 13.14 N ATOM 0 H LYS A 43 8.244 -7.558 -23.673 1.00 13.42 H new ATOM 0 HA LYS A 43 7.565 -6.677 -26.356 1.00 4.31 H new ATOM 0 HB2 LYS A 43 7.775 -5.562 -23.723 1.00 44.34 H new ATOM 0 HB3 LYS A 43 8.754 -4.624 -24.833 1.00 44.34 H new ATOM 0 HG2 LYS A 43 6.706 -3.606 -25.216 1.00 60.12 H new ATOM 0 HG3 LYS A 43 6.606 -4.874 -26.421 1.00 60.12 H new ATOM 0 HD2 LYS A 43 4.909 -5.945 -25.328 1.00 73.23 H new ATOM 0 HD3 LYS A 43 5.693 -5.790 -23.768 1.00 73.23 H new ATOM 0 HE2 LYS A 43 4.798 -3.605 -23.394 1.00 12.20 H new ATOM 0 HE3 LYS A 43 4.422 -3.367 -25.089 1.00 12.20 H new ATOM 0 HZ1 LYS A 43 2.431 -4.243 -24.768 1.00 13.14 H new ATOM 0 HZ2 LYS A 43 3.098 -5.682 -24.161 1.00 13.14 H new ATOM 0 HZ3 LYS A 43 2.766 -4.390 -23.110 1.00 13.14 H new ATOM 691 N PRO A 44 10.711 -6.643 -25.291 1.00 24.15 N ATOM 692 CA PRO A 44 12.090 -6.623 -25.750 1.00 12.53 C ATOM 693 C PRO A 44 12.482 -7.966 -26.367 1.00 61.33 C ATOM 694 O PRO A 44 13.548 -8.090 -26.968 1.00 42.42 O ATOM 695 CB PRO A 44 12.909 -6.273 -24.518 1.00 45.24 C ATOM 696 CG PRO A 44 12.015 -6.567 -23.325 1.00 1.40 C ATOM 697 CD PRO A 44 10.595 -6.742 -23.838 1.00 43.35 C ATOM 0 HA PRO A 44 12.259 -5.896 -26.544 1.00 12.53 H new ATOM 0 HB2 PRO A 44 13.823 -6.865 -24.476 1.00 45.24 H new ATOM 0 HB3 PRO A 44 13.208 -5.225 -24.533 1.00 45.24 H new ATOM 0 HG2 PRO A 44 12.349 -7.468 -22.811 1.00 1.40 H new ATOM 0 HG3 PRO A 44 12.062 -5.752 -22.603 1.00 1.40 H new ATOM 0 HD2 PRO A 44 10.182 -7.705 -23.538 1.00 43.35 H new ATOM 0 HD3 PRO A 44 9.933 -5.973 -23.440 1.00 43.35 H new TER 705 PRO A 44