USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 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 18 TYR OH : rot 52:sc= 0.206 USER MOD Set 1.2: A 40 SER OG : rot 112:sc= 1.13 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 152:sc= 0.00327 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.608 X(o=-0.61,f=-0.61) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0306 X(o=-0.031,f=-0.031) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -3.06! (180deg=-3.78!) USER MOD Single : A 14 THR OG1 : rot -153:sc= -0.343 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.721 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.357 K(o=-0.36,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.018 -2.456 -6.814 1.00 3.10 N ATOM 2 CA MET A 1 0.542 -1.454 -5.915 1.00 11.54 C ATOM 3 C MET A 1 1.177 -2.112 -4.694 1.00 33.20 C ATOM 4 O MET A 1 0.599 -2.114 -3.608 1.00 4.33 O ATOM 5 CB MET A 1 -0.544 -0.472 -5.472 1.00 15.54 C ATOM 6 CG MET A 1 -0.585 0.803 -6.299 1.00 14.23 C ATOM 7 SD MET A 1 -0.700 2.288 -5.282 1.00 25.33 S ATOM 8 CE MET A 1 -2.450 2.648 -5.404 1.00 22.13 C ATOM 0 H1 MET A 1 -0.812 -2.043 -7.343 1.00 3.10 H new ATOM 0 H2 MET A 1 0.715 -2.773 -7.481 1.00 3.10 H new ATOM 0 H3 MET A 1 -0.357 -3.269 -6.260 1.00 3.10 H new ATOM 0 HA MET A 1 1.316 -0.910 -6.456 1.00 11.54 H new ATOM 0 HB2 MET A 1 -1.514 -0.965 -5.531 1.00 15.54 H new ATOM 0 HB3 MET A 1 -0.382 -0.212 -4.426 1.00 15.54 H new ATOM 0 HG2 MET A 1 0.311 0.859 -6.917 1.00 14.23 H new ATOM 0 HG3 MET A 1 -1.438 0.765 -6.977 1.00 14.23 H new ATOM 0 HE1 MET A 1 -2.679 3.543 -4.825 1.00 22.13 H new ATOM 0 HE2 MET A 1 -2.715 2.813 -6.448 1.00 22.13 H new ATOM 0 HE3 MET A 1 -3.023 1.807 -5.013 1.00 22.13 H new ATOM 18 N ASN A 2 2.368 -2.671 -4.881 1.00 71.21 N ATOM 19 CA ASN A 2 3.080 -3.334 -3.795 1.00 3.02 C ATOM 20 C ASN A 2 4.531 -2.866 -3.731 1.00 21.24 C ATOM 21 O ASN A 2 5.070 -2.625 -2.650 1.00 65.43 O ATOM 22 CB ASN A 2 3.030 -4.852 -3.976 1.00 32.44 C ATOM 23 CG ASN A 2 1.796 -5.469 -3.346 1.00 12.14 C ATOM 24 OD1 ASN A 2 1.686 -5.553 -2.122 1.00 71.13 O ATOM 25 ND2 ASN A 2 0.860 -5.904 -4.181 1.00 53.11 N ATOM 0 H ASN A 2 2.860 -2.678 -5.774 1.00 71.21 H new ATOM 0 HA ASN A 2 2.590 -3.070 -2.858 1.00 3.02 H new ATOM 0 HB2 ASN A 2 3.049 -5.089 -5.040 1.00 32.44 H new ATOM 0 HB3 ASN A 2 3.921 -5.297 -3.534 1.00 32.44 H new ATOM 0 HD21 ASN A 2 0.008 -6.328 -3.815 1.00 53.11 H new ATOM 0 HD22 ASN A 2 0.993 -5.814 -5.188 1.00 53.11 H new ATOM 32 N LYS A 3 5.158 -2.739 -4.895 1.00 60.02 N ATOM 33 CA LYS A 3 6.546 -2.298 -4.974 1.00 33.44 C ATOM 34 C LYS A 3 7.494 -3.402 -4.514 1.00 53.43 C ATOM 35 O LYS A 3 8.296 -3.908 -5.298 1.00 34.52 O ATOM 36 CB LYS A 3 6.753 -1.045 -4.120 1.00 63.03 C ATOM 37 CG LYS A 3 7.878 -0.152 -4.614 1.00 64.35 C ATOM 38 CD LYS A 3 8.483 0.661 -3.482 1.00 50.14 C ATOM 39 CE LYS A 3 7.628 1.874 -3.149 1.00 51.11 C ATOM 40 NZ LYS A 3 8.419 2.943 -2.479 1.00 50.20 N ATOM 0 H LYS A 3 4.727 -2.935 -5.798 1.00 60.02 H new ATOM 0 HA LYS A 3 6.768 -2.062 -6.015 1.00 33.44 H new ATOM 0 HB2 LYS A 3 5.826 -0.471 -4.101 1.00 63.03 H new ATOM 0 HB3 LYS A 3 6.963 -1.346 -3.094 1.00 63.03 H new ATOM 0 HG2 LYS A 3 8.652 -0.763 -5.078 1.00 64.35 H new ATOM 0 HG3 LYS A 3 7.499 0.520 -5.384 1.00 64.35 H new ATOM 0 HD2 LYS A 3 8.587 0.033 -2.597 1.00 50.14 H new ATOM 0 HD3 LYS A 3 9.485 0.986 -3.761 1.00 50.14 H new ATOM 0 HE2 LYS A 3 7.186 2.269 -4.064 1.00 51.11 H new ATOM 0 HE3 LYS A 3 6.805 1.571 -2.502 1.00 51.11 H new ATOM 0 HZ1 LYS A 3 7.801 3.752 -2.269 1.00 50.20 H new ATOM 0 HZ2 LYS A 3 8.820 2.574 -1.593 1.00 50.20 H new ATOM 0 HZ3 LYS A 3 9.189 3.250 -3.107 1.00 50.20 H new ATOM 54 N GLU A 4 7.394 -3.769 -3.240 1.00 43.25 N ATOM 55 CA GLU A 4 8.243 -4.813 -2.679 1.00 3.23 C ATOM 56 C GLU A 4 7.684 -6.197 -2.995 1.00 25.23 C ATOM 57 O GLU A 4 8.433 -7.128 -3.293 1.00 24.21 O ATOM 58 CB GLU A 4 8.372 -4.636 -1.164 1.00 62.33 C ATOM 59 CG GLU A 4 8.783 -3.234 -0.748 1.00 21.12 C ATOM 60 CD GLU A 4 9.147 -3.145 0.722 1.00 62.14 C ATOM 61 OE1 GLU A 4 8.563 -3.903 1.524 1.00 72.22 O ATOM 62 OE2 GLU A 4 10.016 -2.318 1.069 1.00 15.12 O ATOM 0 H GLU A 4 6.735 -3.359 -2.578 1.00 43.25 H new ATOM 0 HA GLU A 4 9.230 -4.727 -3.133 1.00 3.23 H new ATOM 0 HB2 GLU A 4 7.418 -4.880 -0.696 1.00 62.33 H new ATOM 0 HB3 GLU A 4 9.105 -5.348 -0.785 1.00 62.33 H new ATOM 0 HG2 GLU A 4 9.635 -2.916 -1.349 1.00 21.12 H new ATOM 0 HG3 GLU A 4 7.967 -2.543 -0.959 1.00 21.12 H new ATOM 69 N HIS A 5 6.363 -6.325 -2.927 1.00 21.34 N ATOM 70 CA HIS A 5 5.703 -7.596 -3.205 1.00 53.42 C ATOM 71 C HIS A 5 5.527 -7.799 -4.707 1.00 52.41 C ATOM 72 O HIS A 5 5.651 -8.915 -5.211 1.00 33.43 O ATOM 73 CB HIS A 5 4.343 -7.651 -2.509 1.00 31.35 C ATOM 74 CG HIS A 5 4.027 -8.991 -1.917 1.00 41.42 C ATOM 75 ND1 HIS A 5 4.568 -9.435 -0.729 1.00 71.23 N ATOM 76 CD2 HIS A 5 3.219 -9.984 -2.356 1.00 63.03 C ATOM 77 CE1 HIS A 5 4.108 -10.645 -0.464 1.00 52.11 C ATOM 78 NE2 HIS A 5 3.287 -11.001 -1.436 1.00 0.22 N ATOM 0 H HIS A 5 5.729 -5.565 -2.682 1.00 21.34 H new ATOM 0 HA HIS A 5 6.333 -8.397 -2.819 1.00 53.42 H new ATOM 0 HB2 HIS A 5 4.317 -6.899 -1.720 1.00 31.35 H new ATOM 0 HB3 HIS A 5 3.566 -7.387 -3.226 1.00 31.35 H new ATOM 0 HD2 HIS A 5 2.630 -9.978 -3.261 1.00 63.03 H new ATOM 0 HE1 HIS A 5 4.360 -11.242 0.400 1.00 52.11 H new ATOM 0 HE2 HIS A 5 2.785 -11.887 -1.494 1.00 0.22 H new ATOM 86 N ILE A 6 5.237 -6.713 -5.416 1.00 10.21 N ATOM 87 CA ILE A 6 5.045 -6.772 -6.860 1.00 35.45 C ATOM 88 C ILE A 6 6.273 -7.349 -7.555 1.00 21.45 C ATOM 89 O ILE A 6 6.158 -8.061 -8.554 1.00 2.24 O ATOM 90 CB ILE A 6 4.744 -5.380 -7.445 1.00 74.24 C ATOM 91 CG1 ILE A 6 4.244 -5.506 -8.886 1.00 33.30 C ATOM 92 CG2 ILE A 6 5.983 -4.501 -7.384 1.00 45.33 C ATOM 93 CD1 ILE A 6 4.009 -4.174 -9.563 1.00 34.03 C ATOM 0 H ILE A 6 5.130 -5.782 -5.014 1.00 10.21 H new ATOM 0 HA ILE A 6 4.190 -7.424 -7.038 1.00 35.45 H new ATOM 0 HB ILE A 6 3.961 -4.912 -6.848 1.00 74.24 H new ATOM 0 HG12 ILE A 6 4.970 -6.076 -9.465 1.00 33.30 H new ATOM 0 HG13 ILE A 6 3.315 -6.076 -8.891 1.00 33.30 H new ATOM 0 HG21 ILE A 6 5.754 -3.520 -7.801 1.00 45.33 H new ATOM 0 HG22 ILE A 6 6.299 -4.389 -6.347 1.00 45.33 H new ATOM 0 HG23 ILE A 6 6.785 -4.962 -7.960 1.00 45.33 H new ATOM 0 HD11 ILE A 6 3.656 -4.340 -10.581 1.00 34.03 H new ATOM 0 HD12 ILE A 6 3.260 -3.610 -9.007 1.00 34.03 H new ATOM 0 HD13 ILE A 6 4.941 -3.610 -9.590 1.00 34.03 H new ATOM 105 N LEU A 7 7.449 -7.040 -7.019 1.00 33.01 N ATOM 106 CA LEU A 7 8.700 -7.529 -7.586 1.00 65.32 C ATOM 107 C LEU A 7 8.676 -9.048 -7.730 1.00 44.31 C ATOM 108 O LEU A 7 9.304 -9.606 -8.630 1.00 15.21 O ATOM 109 CB LEU A 7 9.880 -7.107 -6.709 1.00 23.53 C ATOM 110 CG LEU A 7 10.821 -6.061 -7.307 1.00 0.24 C ATOM 111 CD1 LEU A 7 10.062 -4.782 -7.627 1.00 25.21 C ATOM 112 CD2 LEU A 7 11.974 -5.775 -6.356 1.00 22.02 C ATOM 0 H LEU A 7 7.562 -6.453 -6.192 1.00 33.01 H new ATOM 0 HA LEU A 7 8.817 -7.090 -8.577 1.00 65.32 H new ATOM 0 HB2 LEU A 7 9.488 -6.718 -5.769 1.00 23.53 H new ATOM 0 HB3 LEU A 7 10.463 -7.996 -6.468 1.00 23.53 H new ATOM 0 HG LEU A 7 11.232 -6.458 -8.235 1.00 0.24 H new ATOM 0 HD11 LEU A 7 10.748 -4.049 -8.052 1.00 25.21 H new ATOM 0 HD12 LEU A 7 9.271 -4.998 -8.345 1.00 25.21 H new ATOM 0 HD13 LEU A 7 9.623 -4.381 -6.713 1.00 25.21 H new ATOM 0 HD21 LEU A 7 12.634 -5.028 -6.798 1.00 22.02 H new ATOM 0 HD22 LEU A 7 11.582 -5.399 -5.411 1.00 22.02 H new ATOM 0 HD23 LEU A 7 12.534 -6.693 -6.177 1.00 22.02 H new ATOM 124 N ALA A 8 7.946 -9.710 -6.839 1.00 4.15 N ATOM 125 CA ALA A 8 7.837 -11.163 -6.869 1.00 31.02 C ATOM 126 C ALA A 8 7.150 -11.635 -8.146 1.00 32.34 C ATOM 127 O ALA A 8 7.472 -12.697 -8.677 1.00 73.34 O ATOM 128 CB ALA A 8 7.082 -11.661 -5.645 1.00 54.05 C ATOM 0 H ALA A 8 7.421 -9.263 -6.087 1.00 4.15 H new ATOM 0 HA ALA A 8 8.844 -11.579 -6.854 1.00 31.02 H new ATOM 0 HB1 ALA A 8 7.008 -12.748 -5.680 1.00 54.05 H new ATOM 0 HB2 ALA A 8 7.615 -11.363 -4.742 1.00 54.05 H new ATOM 0 HB3 ALA A 8 6.081 -11.229 -5.634 1.00 54.05 H new ATOM 134 N GLN A 9 6.202 -10.840 -8.631 1.00 42.21 N ATOM 135 CA GLN A 9 5.469 -11.179 -9.845 1.00 40.51 C ATOM 136 C GLN A 9 6.406 -11.242 -11.047 1.00 31.41 C ATOM 137 O GLN A 9 6.511 -12.273 -11.712 1.00 75.12 O ATOM 138 CB GLN A 9 4.362 -10.154 -10.100 1.00 61.13 C ATOM 139 CG GLN A 9 3.465 -9.915 -8.896 1.00 44.34 C ATOM 140 CD GLN A 9 2.840 -11.192 -8.371 1.00 41.02 C ATOM 141 OE1 GLN A 9 1.834 -11.667 -8.899 1.00 0.10 O ATOM 142 NE2 GLN A 9 3.434 -11.756 -7.326 1.00 62.12 N ATOM 0 H GLN A 9 5.924 -9.957 -8.202 1.00 42.21 H new ATOM 0 HA GLN A 9 5.020 -12.162 -9.706 1.00 40.51 H new ATOM 0 HB2 GLN A 9 4.815 -9.209 -10.398 1.00 61.13 H new ATOM 0 HB3 GLN A 9 3.751 -10.492 -10.937 1.00 61.13 H new ATOM 0 HG2 GLN A 9 4.046 -9.447 -8.102 1.00 44.34 H new ATOM 0 HG3 GLN A 9 2.676 -9.214 -9.169 1.00 44.34 H new ATOM 0 HE21 GLN A 9 4.266 -11.328 -6.920 1.00 62.12 H new ATOM 0 HE22 GLN A 9 3.058 -12.617 -6.929 1.00 62.12 H new ATOM 151 N LYS A 10 7.086 -10.134 -11.320 1.00 73.04 N ATOM 152 CA LYS A 10 8.015 -10.063 -12.441 1.00 42.05 C ATOM 153 C LYS A 10 9.068 -11.162 -12.346 1.00 24.24 C ATOM 154 O LYS A 10 9.642 -11.573 -13.353 1.00 64.14 O ATOM 155 CB LYS A 10 8.695 -8.693 -12.481 1.00 2.52 C ATOM 156 CG LYS A 10 9.477 -8.365 -11.220 1.00 70.13 C ATOM 157 CD LYS A 10 10.602 -7.384 -11.501 1.00 44.34 C ATOM 158 CE LYS A 10 11.736 -8.042 -12.272 1.00 43.15 C ATOM 159 NZ LYS A 10 12.305 -9.205 -11.537 1.00 4.01 N ATOM 0 H LYS A 10 7.011 -9.272 -10.780 1.00 73.04 H new ATOM 0 HA LYS A 10 7.447 -10.207 -13.360 1.00 42.05 H new ATOM 0 HB2 LYS A 10 9.369 -8.656 -13.337 1.00 2.52 H new ATOM 0 HB3 LYS A 10 7.938 -7.925 -12.639 1.00 2.52 H new ATOM 0 HG2 LYS A 10 8.804 -7.944 -10.473 1.00 70.13 H new ATOM 0 HG3 LYS A 10 9.889 -9.281 -10.798 1.00 70.13 H new ATOM 0 HD2 LYS A 10 10.215 -6.539 -12.071 1.00 44.34 H new ATOM 0 HD3 LYS A 10 10.983 -6.986 -10.560 1.00 44.34 H new ATOM 0 HE2 LYS A 10 11.371 -8.371 -13.245 1.00 43.15 H new ATOM 0 HE3 LYS A 10 12.522 -7.310 -12.457 1.00 43.15 H new ATOM 0 HZ1 LYS A 10 13.243 -9.435 -11.924 1.00 4.01 H new ATOM 0 HZ2 LYS A 10 12.395 -8.968 -10.528 1.00 4.01 H new ATOM 0 HZ3 LYS A 10 11.675 -10.026 -11.645 1.00 4.01 H new ATOM 173 N GLU A 11 9.315 -11.634 -11.128 1.00 24.43 N ATOM 174 CA GLU A 11 10.299 -12.687 -10.902 1.00 43.32 C ATOM 175 C GLU A 11 9.815 -14.016 -11.474 1.00 32.12 C ATOM 176 O GLU A 11 10.615 -14.894 -11.797 1.00 32.33 O ATOM 177 CB GLU A 11 10.585 -12.836 -9.406 1.00 63.15 C ATOM 178 CG GLU A 11 11.924 -12.256 -8.982 1.00 31.11 C ATOM 179 CD GLU A 11 13.019 -13.303 -8.916 1.00 32.13 C ATOM 180 OE1 GLU A 11 13.549 -13.674 -9.984 1.00 23.12 O ATOM 181 OE2 GLU A 11 13.345 -13.751 -7.797 1.00 31.51 O ATOM 0 H GLU A 11 8.848 -11.304 -10.283 1.00 24.43 H new ATOM 0 HA GLU A 11 11.219 -12.405 -11.414 1.00 43.32 H new ATOM 0 HB2 GLU A 11 9.791 -12.346 -8.842 1.00 63.15 H new ATOM 0 HB3 GLU A 11 10.557 -13.893 -9.143 1.00 63.15 H new ATOM 0 HG2 GLU A 11 12.216 -11.474 -9.684 1.00 31.11 H new ATOM 0 HG3 GLU A 11 11.818 -11.784 -8.005 1.00 31.11 H new ATOM 188 N VAL A 12 8.499 -14.157 -11.595 1.00 54.34 N ATOM 189 CA VAL A 12 7.906 -15.378 -12.128 1.00 41.21 C ATOM 190 C VAL A 12 7.596 -15.235 -13.614 1.00 30.31 C ATOM 191 O VAL A 12 7.913 -16.117 -14.413 1.00 61.41 O ATOM 192 CB VAL A 12 6.613 -15.748 -11.378 1.00 53.31 C ATOM 193 CG1 VAL A 12 6.198 -17.175 -11.700 1.00 62.30 C ATOM 194 CG2 VAL A 12 6.795 -15.562 -9.879 1.00 52.23 C ATOM 0 H VAL A 12 7.823 -13.440 -11.331 1.00 54.34 H new ATOM 0 HA VAL A 12 8.638 -16.173 -11.988 1.00 41.21 H new ATOM 0 HB VAL A 12 5.818 -15.081 -11.710 1.00 53.31 H new ATOM 0 HG11 VAL A 12 5.282 -17.418 -11.161 1.00 62.30 H new ATOM 0 HG12 VAL A 12 6.024 -17.270 -12.772 1.00 62.30 H new ATOM 0 HG13 VAL A 12 6.990 -17.861 -11.399 1.00 62.30 H new ATOM 0 HG21 VAL A 12 5.872 -15.828 -9.365 1.00 52.23 H new ATOM 0 HG22 VAL A 12 7.603 -16.203 -9.528 1.00 52.23 H new ATOM 0 HG23 VAL A 12 7.041 -14.521 -9.669 1.00 52.23 H new ATOM 204 N LEU A 13 6.975 -14.119 -13.978 1.00 73.14 N ATOM 205 CA LEU A 13 6.621 -13.860 -15.370 1.00 4.52 C ATOM 206 C LEU A 13 7.825 -14.062 -16.284 1.00 44.41 C ATOM 207 O LEU A 13 8.973 -13.975 -15.846 1.00 43.15 O ATOM 208 CB LEU A 13 6.084 -12.436 -15.523 1.00 14.31 C ATOM 209 CG LEU A 13 4.597 -12.244 -15.222 1.00 12.22 C ATOM 210 CD1 LEU A 13 4.267 -12.739 -13.822 1.00 5.40 C ATOM 211 CD2 LEU A 13 4.205 -10.782 -15.378 1.00 43.44 C ATOM 0 H LEU A 13 6.706 -13.379 -13.330 1.00 73.14 H new ATOM 0 HA LEU A 13 5.845 -14.568 -15.660 1.00 4.52 H new ATOM 0 HB2 LEU A 13 6.655 -11.781 -14.865 1.00 14.31 H new ATOM 0 HB3 LEU A 13 6.273 -12.105 -16.544 1.00 14.31 H new ATOM 0 HG LEU A 13 4.023 -12.832 -15.938 1.00 12.22 H new ATOM 0 HD11 LEU A 13 3.205 -12.594 -13.626 1.00 5.40 H new ATOM 0 HD12 LEU A 13 4.509 -13.799 -13.744 1.00 5.40 H new ATOM 0 HD13 LEU A 13 4.850 -12.179 -13.091 1.00 5.40 H new ATOM 0 HD21 LEU A 13 3.144 -10.665 -15.160 1.00 43.44 H new ATOM 0 HD22 LEU A 13 4.787 -10.173 -14.686 1.00 43.44 H new ATOM 0 HD23 LEU A 13 4.403 -10.459 -16.400 1.00 43.44 H new ATOM 223 N THR A 14 7.556 -14.330 -17.558 1.00 43.42 N ATOM 224 CA THR A 14 8.617 -14.543 -18.535 1.00 13.21 C ATOM 225 C THR A 14 9.500 -13.307 -18.666 1.00 22.52 C ATOM 226 O THR A 14 9.127 -12.203 -18.269 1.00 64.20 O ATOM 227 CB THR A 14 8.042 -14.898 -19.919 1.00 63.13 C ATOM 228 OG1 THR A 14 6.694 -14.429 -20.025 1.00 54.12 O ATOM 229 CG2 THR A 14 8.082 -16.401 -20.152 1.00 15.10 C ATOM 0 H THR A 14 6.612 -14.405 -17.937 1.00 43.42 H new ATOM 0 HA THR A 14 9.217 -15.378 -18.174 1.00 13.21 H new ATOM 0 HB THR A 14 8.655 -14.412 -20.678 1.00 63.13 H new ATOM 0 HG1 THR A 14 6.202 -14.988 -20.662 1.00 54.12 H new ATOM 0 HG21 THR A 14 7.671 -16.628 -21.136 1.00 15.10 H new ATOM 0 HG22 THR A 14 9.113 -16.750 -20.101 1.00 15.10 H new ATOM 0 HG23 THR A 14 7.490 -16.904 -19.387 1.00 15.10 H new ATOM 237 N PRO A 15 10.700 -13.495 -19.236 1.00 12.41 N ATOM 238 CA PRO A 15 11.661 -12.405 -19.433 1.00 70.53 C ATOM 239 C PRO A 15 11.202 -11.413 -20.496 1.00 12.44 C ATOM 240 O PRO A 15 11.561 -10.235 -20.455 1.00 33.44 O ATOM 241 CB PRO A 15 12.929 -13.130 -19.891 1.00 61.22 C ATOM 242 CG PRO A 15 12.441 -14.397 -20.505 1.00 31.04 C ATOM 243 CD PRO A 15 11.210 -14.784 -19.732 1.00 40.32 C ATOM 0 HA PRO A 15 11.795 -11.811 -18.529 1.00 70.53 H new ATOM 0 HB2 PRO A 15 13.489 -12.532 -20.610 1.00 61.22 H new ATOM 0 HB3 PRO A 15 13.596 -13.328 -19.052 1.00 61.22 H new ATOM 0 HG2 PRO A 15 12.210 -14.256 -21.561 1.00 31.04 H new ATOM 0 HG3 PRO A 15 13.200 -15.177 -20.446 1.00 31.04 H new ATOM 0 HD2 PRO A 15 10.480 -15.288 -20.365 1.00 40.32 H new ATOM 0 HD3 PRO A 15 11.446 -15.464 -18.914 1.00 40.32 H new ATOM 251 N ILE A 16 10.407 -11.894 -21.445 1.00 32.41 N ATOM 252 CA ILE A 16 9.898 -11.048 -22.517 1.00 12.12 C ATOM 253 C ILE A 16 8.638 -10.307 -22.081 1.00 43.21 C ATOM 254 O ILE A 16 8.394 -9.177 -22.503 1.00 61.24 O ATOM 255 CB ILE A 16 9.585 -11.869 -23.782 1.00 42.50 C ATOM 256 CG1 ILE A 16 10.865 -12.123 -24.581 1.00 2.42 C ATOM 257 CG2 ILE A 16 8.554 -11.149 -24.638 1.00 72.25 C ATOM 258 CD1 ILE A 16 10.948 -13.517 -25.162 1.00 41.30 C ATOM 0 H ILE A 16 10.101 -12.866 -21.494 1.00 32.41 H new ATOM 0 HA ILE A 16 10.681 -10.325 -22.747 1.00 12.12 H new ATOM 0 HB ILE A 16 9.171 -12.831 -23.480 1.00 42.50 H new ATOM 0 HG12 ILE A 16 10.928 -11.396 -25.391 1.00 2.42 H new ATOM 0 HG13 ILE A 16 11.726 -11.956 -23.934 1.00 2.42 H new ATOM 0 HG21 ILE A 16 8.343 -11.741 -25.528 1.00 72.25 H new ATOM 0 HG22 ILE A 16 7.636 -11.014 -24.066 1.00 72.25 H new ATOM 0 HG23 ILE A 16 8.943 -10.175 -24.934 1.00 72.25 H new ATOM 0 HD11 ILE A 16 11.881 -13.626 -25.715 1.00 41.30 H new ATOM 0 HD12 ILE A 16 10.917 -14.250 -24.356 1.00 41.30 H new ATOM 0 HD13 ILE A 16 10.106 -13.682 -25.835 1.00 41.30 H new ATOM 270 N GLU A 17 7.843 -10.951 -21.232 1.00 42.42 N ATOM 271 CA GLU A 17 6.609 -10.351 -20.738 1.00 60.34 C ATOM 272 C GLU A 17 6.898 -9.355 -19.619 1.00 51.34 C ATOM 273 O GLU A 17 6.239 -8.320 -19.509 1.00 60.41 O ATOM 274 CB GLU A 17 5.654 -11.436 -20.236 1.00 24.31 C ATOM 275 CG GLU A 17 4.925 -12.168 -21.350 1.00 33.43 C ATOM 276 CD GLU A 17 3.711 -12.928 -20.851 1.00 15.30 C ATOM 277 OE1 GLU A 17 2.738 -12.273 -20.419 1.00 65.10 O ATOM 278 OE2 GLU A 17 3.732 -14.175 -20.892 1.00 62.43 O ATOM 0 H GLU A 17 8.031 -11.887 -20.872 1.00 42.42 H new ATOM 0 HA GLU A 17 6.139 -9.817 -21.564 1.00 60.34 H new ATOM 0 HB2 GLU A 17 6.217 -12.159 -19.645 1.00 24.31 H new ATOM 0 HB3 GLU A 17 4.920 -10.982 -19.570 1.00 24.31 H new ATOM 0 HG2 GLU A 17 4.613 -11.450 -22.108 1.00 33.43 H new ATOM 0 HG3 GLU A 17 5.611 -12.864 -21.833 1.00 33.43 H new ATOM 285 N TYR A 18 7.887 -9.674 -18.792 1.00 35.03 N ATOM 286 CA TYR A 18 8.261 -8.809 -17.679 1.00 64.33 C ATOM 287 C TYR A 18 8.673 -7.427 -18.178 1.00 72.40 C ATOM 288 O TYR A 18 8.388 -6.415 -17.539 1.00 31.31 O ATOM 289 CB TYR A 18 9.405 -9.437 -16.881 1.00 3.00 C ATOM 290 CG TYR A 18 10.450 -8.440 -16.434 1.00 0.33 C ATOM 291 CD1 TYR A 18 11.733 -8.462 -16.967 1.00 51.32 C ATOM 292 CD2 TYR A 18 10.155 -7.476 -15.477 1.00 70.31 C ATOM 293 CE1 TYR A 18 12.691 -7.553 -16.561 1.00 60.12 C ATOM 294 CE2 TYR A 18 11.106 -6.563 -15.066 1.00 43.22 C ATOM 295 CZ TYR A 18 12.373 -6.605 -15.611 1.00 32.41 C ATOM 296 OH TYR A 18 13.324 -5.698 -15.203 1.00 73.12 O ATOM 0 H TYR A 18 8.444 -10.525 -18.871 1.00 35.03 H new ATOM 0 HA TYR A 18 7.392 -8.697 -17.030 1.00 64.33 H new ATOM 0 HB2 TYR A 18 8.994 -9.937 -16.004 1.00 3.00 H new ATOM 0 HB3 TYR A 18 9.884 -10.204 -17.490 1.00 3.00 H new ATOM 0 HD1 TYR A 18 11.986 -9.202 -17.711 1.00 51.32 H new ATOM 0 HD2 TYR A 18 9.165 -7.440 -15.047 1.00 70.31 H new ATOM 0 HE1 TYR A 18 13.684 -7.585 -16.985 1.00 60.12 H new ATOM 0 HE2 TYR A 18 10.859 -5.820 -14.322 1.00 43.22 H new ATOM 0 HH TYR A 18 13.716 -5.260 -15.987 1.00 73.12 H new ATOM 306 N GLU A 19 9.344 -7.395 -19.325 1.00 21.10 N ATOM 307 CA GLU A 19 9.795 -6.138 -19.910 1.00 42.11 C ATOM 308 C GLU A 19 8.644 -5.141 -20.011 1.00 4.22 C ATOM 309 O GLU A 19 8.842 -3.932 -19.881 1.00 30.31 O ATOM 310 CB GLU A 19 10.396 -6.381 -21.296 1.00 62.40 C ATOM 311 CG GLU A 19 10.879 -5.114 -21.981 1.00 73.04 C ATOM 312 CD GLU A 19 10.253 -4.915 -23.348 1.00 73.52 C ATOM 313 OE1 GLU A 19 10.706 -5.573 -24.309 1.00 11.33 O ATOM 314 OE2 GLU A 19 9.311 -4.103 -23.458 1.00 34.34 O ATOM 0 H GLU A 19 9.587 -8.224 -19.867 1.00 21.10 H new ATOM 0 HA GLU A 19 10.561 -5.718 -19.258 1.00 42.11 H new ATOM 0 HB2 GLU A 19 11.231 -7.075 -21.204 1.00 62.40 H new ATOM 0 HB3 GLU A 19 9.649 -6.863 -21.927 1.00 62.40 H new ATOM 0 HG2 GLU A 19 10.649 -4.255 -21.351 1.00 73.04 H new ATOM 0 HG3 GLU A 19 11.963 -5.152 -22.084 1.00 73.04 H new ATOM 321 N HIS A 20 7.441 -5.656 -20.244 1.00 23.12 N ATOM 322 CA HIS A 20 6.258 -4.812 -20.362 1.00 51.23 C ATOM 323 C HIS A 20 5.629 -4.563 -18.995 1.00 34.43 C ATOM 324 O HIS A 20 4.999 -3.530 -18.769 1.00 1.35 O ATOM 325 CB HIS A 20 5.235 -5.459 -21.297 1.00 45.42 C ATOM 326 CG HIS A 20 5.147 -4.797 -22.638 1.00 12.43 C ATOM 327 ND1 HIS A 20 4.307 -3.734 -22.898 1.00 61.34 N ATOM 328 CD2 HIS A 20 5.800 -5.051 -23.796 1.00 2.45 C ATOM 329 CE1 HIS A 20 4.447 -3.365 -24.159 1.00 55.20 C ATOM 330 NE2 HIS A 20 5.347 -4.147 -24.725 1.00 62.54 N ATOM 0 H HIS A 20 7.260 -6.654 -20.355 1.00 23.12 H new ATOM 0 HA HIS A 20 6.566 -3.854 -20.780 1.00 51.23 H new ATOM 0 HB2 HIS A 20 5.494 -6.509 -21.435 1.00 45.42 H new ATOM 0 HB3 HIS A 20 4.254 -5.433 -20.823 1.00 45.42 H new ATOM 0 HD2 HIS A 20 6.539 -5.821 -23.959 1.00 2.45 H new ATOM 0 HE1 HIS A 20 3.915 -2.560 -24.644 1.00 55.20 H new ATOM 0 HE2 HIS A 20 5.656 -4.089 -25.695 1.00 62.54 H new ATOM 338 N TYR A 21 5.802 -5.518 -18.087 1.00 43.41 N ATOM 339 CA TYR A 21 5.249 -5.404 -16.743 1.00 12.21 C ATOM 340 C TYR A 21 5.665 -4.088 -16.092 1.00 23.42 C ATOM 341 O TYR A 21 4.905 -3.491 -15.330 1.00 30.23 O ATOM 342 CB TYR A 21 5.706 -6.580 -15.879 1.00 71.52 C ATOM 343 CG TYR A 21 5.996 -6.202 -14.444 1.00 53.33 C ATOM 344 CD1 TYR A 21 5.013 -6.301 -13.467 1.00 71.41 C ATOM 345 CD2 TYR A 21 7.251 -5.743 -14.066 1.00 25.41 C ATOM 346 CE1 TYR A 21 5.273 -5.956 -12.155 1.00 13.21 C ATOM 347 CE2 TYR A 21 7.521 -5.397 -12.756 1.00 74.10 C ATOM 348 CZ TYR A 21 6.528 -5.505 -11.804 1.00 41.23 C ATOM 349 OH TYR A 21 6.792 -5.159 -10.499 1.00 32.43 O ATOM 0 H TYR A 21 6.321 -6.379 -18.258 1.00 43.41 H new ATOM 0 HA TYR A 21 4.162 -5.421 -16.823 1.00 12.21 H new ATOM 0 HB2 TYR A 21 4.936 -7.351 -15.894 1.00 71.52 H new ATOM 0 HB3 TYR A 21 6.603 -7.016 -16.319 1.00 71.52 H new ATOM 0 HD1 TYR A 21 4.029 -6.654 -13.738 1.00 71.41 H new ATOM 0 HD2 TYR A 21 8.030 -5.655 -14.809 1.00 25.41 H new ATOM 0 HE1 TYR A 21 4.497 -6.039 -11.408 1.00 13.21 H new ATOM 0 HE2 TYR A 21 8.503 -5.044 -12.479 1.00 74.10 H new ATOM 0 HH TYR A 21 7.723 -4.863 -10.421 1.00 32.43 H new ATOM 359 N VAL A 22 6.879 -3.642 -16.399 1.00 2.02 N ATOM 360 CA VAL A 22 7.398 -2.397 -15.846 1.00 41.40 C ATOM 361 C VAL A 22 6.928 -1.196 -16.660 1.00 33.25 C ATOM 362 O VAL A 22 6.897 -0.069 -16.164 1.00 30.50 O ATOM 363 CB VAL A 22 8.938 -2.401 -15.801 1.00 53.02 C ATOM 364 CG1 VAL A 22 9.465 -1.026 -15.422 1.00 11.51 C ATOM 365 CG2 VAL A 22 9.439 -3.459 -14.830 1.00 70.54 C ATOM 0 H VAL A 22 7.521 -4.124 -17.028 1.00 2.02 H new ATOM 0 HA VAL A 22 7.012 -2.318 -14.830 1.00 41.40 H new ATOM 0 HB VAL A 22 9.313 -2.646 -16.795 1.00 53.02 H new ATOM 0 HG11 VAL A 22 10.554 -1.049 -15.395 1.00 11.51 H new ATOM 0 HG12 VAL A 22 9.135 -0.294 -16.159 1.00 11.51 H new ATOM 0 HG13 VAL A 22 9.084 -0.748 -14.439 1.00 11.51 H new ATOM 0 HG21 VAL A 22 10.529 -3.448 -14.811 1.00 70.54 H new ATOM 0 HG22 VAL A 22 9.056 -3.247 -13.832 1.00 70.54 H new ATOM 0 HG23 VAL A 22 9.092 -4.441 -15.151 1.00 70.54 H new ATOM 375 N LYS A 23 6.561 -1.444 -17.912 1.00 71.52 N ATOM 376 CA LYS A 23 6.089 -0.385 -18.796 1.00 65.13 C ATOM 377 C LYS A 23 4.803 0.237 -18.263 1.00 31.35 C ATOM 378 O LYS A 23 4.586 1.443 -18.387 1.00 24.43 O ATOM 379 CB LYS A 23 5.856 -0.935 -20.205 1.00 45.44 C ATOM 380 CG LYS A 23 7.131 -1.369 -20.907 1.00 65.23 C ATOM 381 CD LYS A 23 7.945 -0.174 -21.377 1.00 34.53 C ATOM 382 CE LYS A 23 9.118 -0.605 -22.244 1.00 12.22 C ATOM 383 NZ LYS A 23 10.425 -0.321 -21.589 1.00 31.50 N ATOM 0 H LYS A 23 6.581 -2.370 -18.338 1.00 71.52 H new ATOM 0 HA LYS A 23 6.856 0.389 -18.836 1.00 65.13 H new ATOM 0 HB2 LYS A 23 5.176 -1.785 -20.146 1.00 45.44 H new ATOM 0 HB3 LYS A 23 5.362 -0.172 -20.807 1.00 45.44 H new ATOM 0 HG2 LYS A 23 7.732 -1.976 -20.229 1.00 65.23 H new ATOM 0 HG3 LYS A 23 6.881 -1.998 -21.761 1.00 65.23 H new ATOM 0 HD2 LYS A 23 7.305 0.505 -21.940 1.00 34.53 H new ATOM 0 HD3 LYS A 23 8.314 0.379 -20.513 1.00 34.53 H new ATOM 0 HE2 LYS A 23 9.041 -1.672 -22.455 1.00 12.22 H new ATOM 0 HE3 LYS A 23 9.071 -0.087 -23.202 1.00 12.22 H new ATOM 0 HZ1 LYS A 23 11.199 -0.629 -22.211 1.00 31.50 H new ATOM 0 HZ2 LYS A 23 10.509 0.700 -21.411 1.00 31.50 H new ATOM 0 HZ3 LYS A 23 10.480 -0.836 -20.687 1.00 31.50 H new ATOM 397 N HIS A 24 3.952 -0.593 -17.667 1.00 25.41 N ATOM 398 CA HIS A 24 2.688 -0.124 -17.112 1.00 51.11 C ATOM 399 C HIS A 24 2.906 0.563 -15.767 1.00 43.14 C ATOM 400 O HIS A 24 2.199 1.510 -15.420 1.00 42.01 O ATOM 401 CB HIS A 24 1.713 -1.291 -16.949 1.00 45.14 C ATOM 402 CG HIS A 24 0.796 -1.146 -15.774 1.00 64.22 C ATOM 403 ND1 HIS A 24 -0.065 -0.081 -15.619 1.00 12.14 N ATOM 404 CD2 HIS A 24 0.608 -1.941 -14.695 1.00 23.11 C ATOM 405 CE1 HIS A 24 -0.742 -0.226 -14.494 1.00 14.14 C ATOM 406 NE2 HIS A 24 -0.353 -1.347 -13.914 1.00 63.13 N ATOM 0 H HIS A 24 4.115 -1.594 -17.556 1.00 25.41 H new ATOM 0 HA HIS A 24 2.263 0.601 -17.806 1.00 51.11 H new ATOM 0 HB2 HIS A 24 1.116 -1.384 -17.856 1.00 45.14 H new ATOM 0 HB3 HIS A 24 2.280 -2.216 -16.845 1.00 45.14 H new ATOM 0 HD2 HIS A 24 1.119 -2.870 -14.487 1.00 23.11 H new ATOM 0 HE1 HIS A 24 -1.487 0.456 -14.113 1.00 14.14 H new ATOM 0 HE2 HIS A 24 -0.708 -1.712 -13.030 1.00 63.13 H new ATOM 414 N LEU A 25 3.888 0.080 -15.014 1.00 43.04 N ATOM 415 CA LEU A 25 4.200 0.647 -13.707 1.00 14.01 C ATOM 416 C LEU A 25 4.431 2.151 -13.807 1.00 4.31 C ATOM 417 O LEU A 25 3.913 2.925 -13.001 1.00 62.23 O ATOM 418 CB LEU A 25 5.436 -0.033 -13.116 1.00 12.25 C ATOM 419 CG LEU A 25 5.176 -1.279 -12.268 1.00 53.31 C ATOM 420 CD1 LEU A 25 3.887 -1.960 -12.702 1.00 10.22 C ATOM 421 CD2 LEU A 25 6.349 -2.243 -12.364 1.00 20.14 C ATOM 0 H LEU A 25 4.482 -0.703 -15.286 1.00 43.04 H new ATOM 0 HA LEU A 25 3.348 0.472 -13.050 1.00 14.01 H new ATOM 0 HB2 LEU A 25 6.101 -0.308 -13.935 1.00 12.25 H new ATOM 0 HB3 LEU A 25 5.968 0.695 -12.503 1.00 12.25 H new ATOM 0 HG LEU A 25 5.068 -0.972 -11.228 1.00 53.31 H new ATOM 0 HD11 LEU A 25 3.718 -2.844 -12.088 1.00 10.22 H new ATOM 0 HD12 LEU A 25 3.052 -1.270 -12.581 1.00 10.22 H new ATOM 0 HD13 LEU A 25 3.966 -2.255 -13.748 1.00 10.22 H new ATOM 0 HD21 LEU A 25 6.147 -3.124 -11.755 1.00 20.14 H new ATOM 0 HD22 LEU A 25 6.488 -2.544 -13.402 1.00 20.14 H new ATOM 0 HD23 LEU A 25 7.253 -1.753 -12.004 1.00 20.14 H new ATOM 433 N PHE A 26 5.212 2.560 -14.802 1.00 73.41 N ATOM 434 CA PHE A 26 5.511 3.972 -15.009 1.00 23.24 C ATOM 435 C PHE A 26 4.240 4.813 -14.942 1.00 72.25 C ATOM 436 O PHE A 26 4.271 5.974 -14.534 1.00 63.14 O ATOM 437 CB PHE A 26 6.202 4.176 -16.359 1.00 12.34 C ATOM 438 CG PHE A 26 7.536 3.494 -16.459 1.00 70.40 C ATOM 439 CD1 PHE A 26 7.717 2.419 -17.315 1.00 35.03 C ATOM 440 CD2 PHE A 26 8.609 3.926 -15.697 1.00 44.42 C ATOM 441 CE1 PHE A 26 8.943 1.789 -17.410 1.00 20.33 C ATOM 442 CE2 PHE A 26 9.838 3.300 -15.788 1.00 42.44 C ATOM 443 CZ PHE A 26 10.005 2.230 -16.645 1.00 30.43 C ATOM 0 H PHE A 26 5.649 1.933 -15.478 1.00 73.41 H new ATOM 0 HA PHE A 26 6.181 4.296 -14.213 1.00 23.24 H new ATOM 0 HB2 PHE A 26 5.552 3.803 -17.151 1.00 12.34 H new ATOM 0 HB3 PHE A 26 6.335 5.244 -16.532 1.00 12.34 H new ATOM 0 HD1 PHE A 26 6.890 2.070 -17.915 1.00 35.03 H new ATOM 0 HD2 PHE A 26 8.484 4.761 -15.024 1.00 44.42 H new ATOM 0 HE1 PHE A 26 9.071 0.953 -18.082 1.00 20.33 H new ATOM 0 HE2 PHE A 26 10.667 3.647 -15.189 1.00 42.44 H new ATOM 0 HZ PHE A 26 10.964 1.739 -16.717 1.00 30.43 H new ATOM 453 N ASP A 27 3.123 4.218 -15.347 1.00 51.32 N ATOM 454 CA ASP A 27 1.840 4.911 -15.334 1.00 11.30 C ATOM 455 C ASP A 27 1.594 5.575 -13.982 1.00 64.53 C ATOM 456 O ASP A 27 1.267 6.759 -13.912 1.00 12.41 O ATOM 457 CB ASP A 27 0.706 3.935 -15.651 1.00 14.34 C ATOM 458 CG ASP A 27 -0.618 4.639 -15.876 1.00 40.41 C ATOM 459 OD1 ASP A 27 -0.825 5.172 -16.987 1.00 15.03 O ATOM 460 OD2 ASP A 27 -1.447 4.657 -14.942 1.00 63.04 O ATOM 0 H ASP A 27 3.080 3.258 -15.688 1.00 51.32 H new ATOM 0 HA ASP A 27 1.866 5.686 -16.100 1.00 11.30 H new ATOM 0 HB2 ASP A 27 0.964 3.359 -16.540 1.00 14.34 H new ATOM 0 HB3 ASP A 27 0.602 3.225 -14.831 1.00 14.34 H new ATOM 465 N ILE A 28 1.754 4.803 -12.913 1.00 31.44 N ATOM 466 CA ILE A 28 1.550 5.316 -11.564 1.00 35.43 C ATOM 467 C ILE A 28 2.878 5.667 -10.902 1.00 53.12 C ATOM 468 O ILE A 28 2.944 6.552 -10.050 1.00 72.00 O ATOM 469 CB ILE A 28 0.803 4.298 -10.681 1.00 71.34 C ATOM 470 CG1 ILE A 28 1.738 3.154 -10.282 1.00 15.01 C ATOM 471 CG2 ILE A 28 -0.419 3.760 -11.411 1.00 11.20 C ATOM 472 CD1 ILE A 28 1.049 2.055 -9.503 1.00 1.32 C ATOM 0 H ILE A 28 2.024 3.820 -12.955 1.00 31.44 H new ATOM 0 HA ILE A 28 0.944 6.217 -11.658 1.00 35.43 H new ATOM 0 HB ILE A 28 0.468 4.802 -9.774 1.00 71.34 H new ATOM 0 HG12 ILE A 28 2.182 2.727 -11.182 1.00 15.01 H new ATOM 0 HG13 ILE A 28 2.555 3.555 -9.683 1.00 15.01 H new ATOM 0 HG21 ILE A 28 -0.936 3.042 -10.774 1.00 11.20 H new ATOM 0 HG22 ILE A 28 -1.092 4.584 -11.650 1.00 11.20 H new ATOM 0 HG23 ILE A 28 -0.105 3.268 -12.332 1.00 11.20 H new ATOM 0 HD11 ILE A 28 1.771 1.278 -9.254 1.00 1.32 H new ATOM 0 HD12 ILE A 28 0.629 2.468 -8.586 1.00 1.32 H new ATOM 0 HD13 ILE A 28 0.250 1.627 -10.108 1.00 1.32 H new ATOM 484 N GLY A 29 3.936 4.968 -11.302 1.00 54.05 N ATOM 485 CA GLY A 29 5.249 5.222 -10.740 1.00 32.14 C ATOM 486 C GLY A 29 5.625 4.216 -9.670 1.00 4.11 C ATOM 487 O GLY A 29 6.430 4.512 -8.787 1.00 13.20 O ATOM 0 H GLY A 29 3.907 4.230 -12.006 1.00 54.05 H new ATOM 0 HA2 GLY A 29 5.993 5.196 -11.536 1.00 32.14 H new ATOM 0 HA3 GLY A 29 5.271 6.226 -10.315 1.00 32.14 H new ATOM 491 N GLU A 30 5.041 3.024 -9.748 1.00 43.51 N ATOM 492 CA GLU A 30 5.319 1.973 -8.777 1.00 2.13 C ATOM 493 C GLU A 30 6.815 1.676 -8.709 1.00 15.53 C ATOM 494 O GLU A 30 7.455 1.897 -7.681 1.00 4.04 O ATOM 495 CB GLU A 30 4.551 0.699 -9.137 1.00 3.52 C ATOM 496 CG GLU A 30 3.770 0.111 -7.974 1.00 61.43 C ATOM 497 CD GLU A 30 3.044 -1.168 -8.347 1.00 42.50 C ATOM 498 OE1 GLU A 30 2.985 -2.084 -7.500 1.00 52.23 O ATOM 499 OE2 GLU A 30 2.536 -1.252 -9.484 1.00 42.15 O ATOM 0 H GLU A 30 4.373 2.763 -10.473 1.00 43.51 H new ATOM 0 HA GLU A 30 4.991 2.322 -7.798 1.00 2.13 H new ATOM 0 HB2 GLU A 30 3.862 0.918 -9.953 1.00 3.52 H new ATOM 0 HB3 GLU A 30 5.254 -0.047 -9.506 1.00 3.52 H new ATOM 0 HG2 GLU A 30 4.452 -0.090 -7.148 1.00 61.43 H new ATOM 0 HG3 GLU A 30 3.047 0.845 -7.619 1.00 61.43 H new ATOM 506 N ILE A 31 7.363 1.175 -9.810 1.00 52.02 N ATOM 507 CA ILE A 31 8.782 0.849 -9.876 1.00 71.41 C ATOM 508 C ILE A 31 9.523 1.803 -10.807 1.00 33.50 C ATOM 509 O ILE A 31 9.000 2.205 -11.847 1.00 61.41 O ATOM 510 CB ILE A 31 9.005 -0.597 -10.357 1.00 63.23 C ATOM 511 CG1 ILE A 31 8.644 -1.588 -9.249 1.00 22.31 C ATOM 512 CG2 ILE A 31 10.448 -0.791 -10.800 1.00 30.35 C ATOM 513 CD1 ILE A 31 7.159 -1.847 -9.130 1.00 74.33 C ATOM 0 H ILE A 31 6.846 0.986 -10.669 1.00 52.02 H new ATOM 0 HA ILE A 31 9.177 0.952 -8.865 1.00 71.41 H new ATOM 0 HB ILE A 31 8.355 -0.784 -11.211 1.00 63.23 H new ATOM 0 HG12 ILE A 31 9.155 -2.532 -9.437 1.00 22.31 H new ATOM 0 HG13 ILE A 31 9.016 -1.208 -8.297 1.00 22.31 H new ATOM 0 HG21 ILE A 31 10.590 -1.818 -11.137 1.00 30.35 H new ATOM 0 HG22 ILE A 31 10.673 -0.106 -11.618 1.00 30.35 H new ATOM 0 HG23 ILE A 31 11.116 -0.588 -9.963 1.00 30.35 H new ATOM 0 HD11 ILE A 31 6.977 -2.559 -8.325 1.00 74.33 H new ATOM 0 HD12 ILE A 31 6.643 -0.912 -8.911 1.00 74.33 H new ATOM 0 HD13 ILE A 31 6.785 -2.257 -10.068 1.00 74.33 H new ATOM 525 N THR A 32 10.745 2.161 -10.427 1.00 65.24 N ATOM 526 CA THR A 32 11.559 3.067 -11.228 1.00 25.22 C ATOM 527 C THR A 32 12.109 2.365 -12.464 1.00 64.12 C ATOM 528 O THR A 32 12.277 1.145 -12.476 1.00 13.22 O ATOM 529 CB THR A 32 12.734 3.637 -10.410 1.00 52.45 C ATOM 530 OG1 THR A 32 13.350 2.596 -9.646 1.00 23.45 O ATOM 531 CG2 THR A 32 12.259 4.743 -9.480 1.00 52.32 C ATOM 0 H THR A 32 11.193 1.838 -9.570 1.00 65.24 H new ATOM 0 HA THR A 32 10.910 3.886 -11.538 1.00 25.22 H new ATOM 0 HB THR A 32 13.462 4.056 -11.105 1.00 52.45 H new ATOM 0 HG1 THR A 32 14.097 2.967 -9.131 1.00 23.45 H new ATOM 0 HG21 THR A 32 13.106 5.130 -8.913 1.00 52.32 H new ATOM 0 HG22 THR A 32 11.817 5.548 -10.068 1.00 52.32 H new ATOM 0 HG23 THR A 32 11.513 4.345 -8.792 1.00 52.32 H new ATOM 539 N LYS A 33 12.390 3.142 -13.505 1.00 12.45 N ATOM 540 CA LYS A 33 12.923 2.596 -14.747 1.00 3.33 C ATOM 541 C LYS A 33 14.204 1.809 -14.489 1.00 43.32 C ATOM 542 O LYS A 33 14.485 0.824 -15.170 1.00 73.51 O ATOM 543 CB LYS A 33 13.196 3.722 -15.747 1.00 60.21 C ATOM 544 CG LYS A 33 14.269 3.382 -16.767 1.00 52.03 C ATOM 545 CD LYS A 33 15.650 3.788 -16.280 1.00 72.44 C ATOM 546 CE LYS A 33 15.649 5.199 -15.713 1.00 73.04 C ATOM 547 NZ LYS A 33 16.993 5.834 -15.804 1.00 33.15 N ATOM 0 H LYS A 33 12.257 4.153 -13.513 1.00 12.45 H new ATOM 0 HA LYS A 33 12.179 1.918 -15.166 1.00 3.33 H new ATOM 0 HB2 LYS A 33 12.271 3.963 -16.271 1.00 60.21 H new ATOM 0 HB3 LYS A 33 13.496 4.617 -15.201 1.00 60.21 H new ATOM 0 HG2 LYS A 33 14.254 2.311 -16.969 1.00 52.03 H new ATOM 0 HG3 LYS A 33 14.051 3.887 -17.708 1.00 52.03 H new ATOM 0 HD2 LYS A 33 15.988 3.088 -15.516 1.00 72.44 H new ATOM 0 HD3 LYS A 33 16.360 3.727 -17.105 1.00 72.44 H new ATOM 0 HE2 LYS A 33 14.923 5.807 -16.253 1.00 73.04 H new ATOM 0 HE3 LYS A 33 15.330 5.172 -14.671 1.00 73.04 H new ATOM 0 HZ1 LYS A 33 16.951 6.794 -15.407 1.00 33.15 H new ATOM 0 HZ2 LYS A 33 17.681 5.268 -15.268 1.00 33.15 H new ATOM 0 HZ3 LYS A 33 17.287 5.884 -16.800 1.00 33.15 H new ATOM 561 N GLU A 34 14.977 2.251 -13.501 1.00 54.14 N ATOM 562 CA GLU A 34 16.227 1.586 -13.155 1.00 3.43 C ATOM 563 C GLU A 34 16.011 0.089 -12.957 1.00 32.24 C ATOM 564 O GLU A 34 16.703 -0.735 -13.556 1.00 4.20 O ATOM 565 CB GLU A 34 16.821 2.199 -11.885 1.00 5.31 C ATOM 566 CG GLU A 34 17.090 3.691 -11.997 1.00 33.32 C ATOM 567 CD GLU A 34 17.763 4.257 -10.762 1.00 20.44 C ATOM 568 OE1 GLU A 34 17.062 4.470 -9.750 1.00 4.10 O ATOM 569 OE2 GLU A 34 18.990 4.486 -10.806 1.00 54.24 O ATOM 0 H GLU A 34 14.759 3.066 -12.927 1.00 54.14 H new ATOM 0 HA GLU A 34 16.925 1.728 -13.980 1.00 3.43 H new ATOM 0 HB2 GLU A 34 16.139 2.023 -11.053 1.00 5.31 H new ATOM 0 HB3 GLU A 34 17.753 1.687 -11.646 1.00 5.31 H new ATOM 0 HG2 GLU A 34 17.719 3.879 -12.867 1.00 33.32 H new ATOM 0 HG3 GLU A 34 16.149 4.214 -12.165 1.00 33.32 H new ATOM 576 N LEU A 35 15.046 -0.257 -12.112 1.00 12.44 N ATOM 577 CA LEU A 35 14.737 -1.655 -11.833 1.00 1.11 C ATOM 578 C LEU A 35 14.562 -2.442 -13.127 1.00 72.34 C ATOM 579 O LEU A 35 15.125 -3.525 -13.288 1.00 62.15 O ATOM 580 CB LEU A 35 13.469 -1.758 -10.984 1.00 31.21 C ATOM 581 CG LEU A 35 13.631 -2.415 -9.613 1.00 32.42 C ATOM 582 CD1 LEU A 35 14.395 -1.500 -8.669 1.00 13.12 C ATOM 583 CD2 LEU A 35 12.272 -2.773 -9.029 1.00 13.53 C ATOM 0 H LEU A 35 14.464 0.412 -11.608 1.00 12.44 H new ATOM 0 HA LEU A 35 15.573 -2.083 -11.279 1.00 1.11 H new ATOM 0 HB2 LEU A 35 13.071 -0.754 -10.839 1.00 31.21 H new ATOM 0 HB3 LEU A 35 12.723 -2.319 -11.547 1.00 31.21 H new ATOM 0 HG LEU A 35 14.204 -3.334 -9.737 1.00 32.42 H new ATOM 0 HD11 LEU A 35 14.500 -1.985 -7.698 1.00 13.12 H new ATOM 0 HD12 LEU A 35 15.383 -1.295 -9.081 1.00 13.12 H new ATOM 0 HD13 LEU A 35 13.850 -0.564 -8.550 1.00 13.12 H new ATOM 0 HD21 LEU A 35 12.407 -3.240 -8.053 1.00 13.53 H new ATOM 0 HD22 LEU A 35 11.673 -1.869 -8.919 1.00 13.53 H new ATOM 0 HD23 LEU A 35 11.761 -3.468 -9.696 1.00 13.53 H new ATOM 595 N TYR A 36 13.779 -1.890 -14.048 1.00 21.42 N ATOM 596 CA TYR A 36 13.529 -2.541 -15.329 1.00 23.14 C ATOM 597 C TYR A 36 14.838 -2.963 -15.989 1.00 71.44 C ATOM 598 O TYR A 36 14.902 -3.993 -16.662 1.00 5.02 O ATOM 599 CB TYR A 36 12.755 -1.605 -16.258 1.00 12.34 C ATOM 600 CG TYR A 36 13.254 -1.618 -17.685 1.00 24.33 C ATOM 601 CD1 TYR A 36 13.926 -0.524 -18.217 1.00 31.34 C ATOM 602 CD2 TYR A 36 13.054 -2.724 -18.501 1.00 61.33 C ATOM 603 CE1 TYR A 36 14.384 -0.532 -19.520 1.00 54.21 C ATOM 604 CE2 TYR A 36 13.510 -2.741 -19.805 1.00 75.23 C ATOM 605 CZ TYR A 36 14.173 -1.643 -20.310 1.00 44.32 C ATOM 606 OH TYR A 36 14.627 -1.655 -21.609 1.00 63.12 O ATOM 0 H TYR A 36 13.307 -0.994 -13.931 1.00 21.42 H new ATOM 0 HA TYR A 36 12.931 -3.434 -15.144 1.00 23.14 H new ATOM 0 HB2 TYR A 36 11.702 -1.886 -16.248 1.00 12.34 H new ATOM 0 HB3 TYR A 36 12.817 -0.588 -15.870 1.00 12.34 H new ATOM 0 HD1 TYR A 36 14.093 0.347 -17.601 1.00 31.34 H new ATOM 0 HD2 TYR A 36 12.533 -3.585 -18.109 1.00 61.33 H new ATOM 0 HE1 TYR A 36 14.904 0.327 -19.918 1.00 54.21 H new ATOM 0 HE2 TYR A 36 13.348 -3.610 -20.425 1.00 75.23 H new ATOM 0 HH TYR A 36 14.398 -2.511 -22.028 1.00 63.12 H new ATOM 616 N ILE A 37 15.878 -2.161 -15.792 1.00 65.02 N ATOM 617 CA ILE A 37 17.186 -2.452 -16.367 1.00 2.52 C ATOM 618 C ILE A 37 17.988 -3.384 -15.465 1.00 40.11 C ATOM 619 O ILE A 37 18.455 -4.435 -15.902 1.00 35.42 O ATOM 620 CB ILE A 37 17.996 -1.163 -16.604 1.00 12.03 C ATOM 621 CG1 ILE A 37 17.366 -0.338 -17.728 1.00 32.21 C ATOM 622 CG2 ILE A 37 19.443 -1.500 -16.933 1.00 55.50 C ATOM 623 CD1 ILE A 37 16.776 0.973 -17.258 1.00 4.21 C ATOM 0 H ILE A 37 15.841 -1.305 -15.239 1.00 65.02 H new ATOM 0 HA ILE A 37 17.008 -2.941 -17.325 1.00 2.52 H new ATOM 0 HB ILE A 37 17.981 -0.568 -15.691 1.00 12.03 H new ATOM 0 HG12 ILE A 37 18.122 -0.136 -18.487 1.00 32.21 H new ATOM 0 HG13 ILE A 37 16.584 -0.928 -18.206 1.00 32.21 H new ATOM 0 HG21 ILE A 37 20.003 -0.579 -17.098 1.00 55.50 H new ATOM 0 HG22 ILE A 37 19.886 -2.050 -16.103 1.00 55.50 H new ATOM 0 HG23 ILE A 37 19.478 -2.112 -17.834 1.00 55.50 H new ATOM 0 HD11 ILE A 37 16.347 1.504 -18.108 1.00 4.21 H new ATOM 0 HD12 ILE A 37 15.997 0.778 -16.521 1.00 4.21 H new ATOM 0 HD13 ILE A 37 17.558 1.583 -16.806 1.00 4.21 H new ATOM 635 N GLU A 38 18.142 -2.991 -14.204 1.00 63.14 N ATOM 636 CA GLU A 38 18.887 -3.793 -13.241 1.00 21.01 C ATOM 637 C GLU A 38 18.395 -5.237 -13.239 1.00 72.40 C ATOM 638 O GLU A 38 19.164 -6.168 -13.484 1.00 11.13 O ATOM 639 CB GLU A 38 18.756 -3.196 -11.838 1.00 25.30 C ATOM 640 CG GLU A 38 20.092 -2.915 -11.170 1.00 14.44 C ATOM 641 CD GLU A 38 20.578 -1.499 -11.411 1.00 53.30 C ATOM 642 OE1 GLU A 38 20.248 -0.932 -12.474 1.00 71.22 O ATOM 643 OE2 GLU A 38 21.287 -0.957 -10.538 1.00 25.40 O ATOM 0 H GLU A 38 17.761 -2.123 -13.826 1.00 63.14 H new ATOM 0 HA GLU A 38 19.937 -3.786 -13.535 1.00 21.01 H new ATOM 0 HB2 GLU A 38 18.187 -2.268 -11.899 1.00 25.30 H new ATOM 0 HB3 GLU A 38 18.183 -3.881 -11.213 1.00 25.30 H new ATOM 0 HG2 GLU A 38 20.001 -3.086 -10.097 1.00 14.44 H new ATOM 0 HG3 GLU A 38 20.836 -3.619 -11.543 1.00 14.44 H new ATOM 650 N LEU A 39 17.108 -5.417 -12.961 1.00 23.11 N ATOM 651 CA LEU A 39 16.512 -6.748 -12.926 1.00 53.13 C ATOM 652 C LEU A 39 16.702 -7.465 -14.259 1.00 51.21 C ATOM 653 O LEU A 39 16.905 -8.678 -14.299 1.00 61.22 O ATOM 654 CB LEU A 39 15.022 -6.652 -12.594 1.00 14.11 C ATOM 655 CG LEU A 39 14.668 -6.586 -11.108 1.00 4.53 C ATOM 656 CD1 LEU A 39 14.923 -7.927 -10.438 1.00 75.12 C ATOM 657 CD2 LEU A 39 15.462 -5.485 -10.419 1.00 45.14 C ATOM 0 H LEU A 39 16.458 -4.658 -12.757 1.00 23.11 H new ATOM 0 HA LEU A 39 17.015 -7.324 -12.149 1.00 53.13 H new ATOM 0 HB2 LEU A 39 14.618 -5.766 -13.083 1.00 14.11 H new ATOM 0 HB3 LEU A 39 14.517 -7.514 -13.029 1.00 14.11 H new ATOM 0 HG LEU A 39 13.607 -6.353 -11.017 1.00 4.53 H new ATOM 0 HD11 LEU A 39 14.665 -7.860 -9.381 1.00 75.12 H new ATOM 0 HD12 LEU A 39 14.311 -8.693 -10.913 1.00 75.12 H new ATOM 0 HD13 LEU A 39 15.976 -8.190 -10.539 1.00 75.12 H new ATOM 0 HD21 LEU A 39 15.197 -5.452 -9.362 1.00 45.14 H new ATOM 0 HD22 LEU A 39 16.528 -5.688 -10.520 1.00 45.14 H new ATOM 0 HD23 LEU A 39 15.230 -4.525 -10.881 1.00 45.14 H new ATOM 669 N SER A 40 16.637 -6.706 -15.348 1.00 54.42 N ATOM 670 CA SER A 40 16.800 -7.269 -16.683 1.00 41.54 C ATOM 671 C SER A 40 18.209 -7.824 -16.870 1.00 52.32 C ATOM 672 O SER A 40 18.427 -9.032 -16.790 1.00 62.54 O ATOM 673 CB SER A 40 16.513 -6.206 -17.746 1.00 62.33 C ATOM 674 OG SER A 40 15.141 -6.195 -18.099 1.00 14.04 O ATOM 0 H SER A 40 16.473 -5.699 -15.332 1.00 54.42 H new ATOM 0 HA SER A 40 16.088 -8.087 -16.795 1.00 41.54 H new ATOM 0 HB2 SER A 40 16.803 -5.225 -17.371 1.00 62.33 H new ATOM 0 HB3 SER A 40 17.118 -6.400 -18.632 1.00 62.33 H new ATOM 0 HG SER A 40 14.731 -5.359 -17.794 1.00 14.04 H new ATOM 680 N SER A 41 19.162 -6.931 -17.119 1.00 54.04 N ATOM 681 CA SER A 41 20.549 -7.330 -17.322 1.00 24.54 C ATOM 682 C SER A 41 20.671 -8.293 -18.499 1.00 25.32 C ATOM 683 O SER A 41 20.899 -7.877 -19.635 1.00 11.42 O ATOM 684 CB SER A 41 21.104 -7.984 -16.054 1.00 41.33 C ATOM 685 OG SER A 41 22.302 -8.689 -16.327 1.00 25.22 O ATOM 0 H SER A 41 18.998 -5.926 -17.185 1.00 54.04 H new ATOM 0 HA SER A 41 21.130 -6.435 -17.546 1.00 24.54 H new ATOM 0 HB2 SER A 41 21.292 -7.220 -15.299 1.00 41.33 H new ATOM 0 HB3 SER A 41 20.363 -8.667 -15.639 1.00 41.33 H new ATOM 0 HG SER A 41 22.637 -9.096 -15.501 1.00 25.22 H new ATOM 691 N ASP A 42 20.519 -9.583 -18.218 1.00 52.34 N ATOM 692 CA ASP A 42 20.611 -10.606 -19.253 1.00 74.31 C ATOM 693 C ASP A 42 22.044 -10.741 -19.759 1.00 15.22 C ATOM 694 O ASP A 42 22.717 -11.736 -19.490 1.00 23.33 O ATOM 695 CB ASP A 42 19.675 -10.271 -20.416 1.00 65.41 C ATOM 696 CG ASP A 42 19.367 -11.480 -21.277 1.00 73.33 C ATOM 697 OD1 ASP A 42 18.733 -11.306 -22.339 1.00 74.33 O ATOM 698 OD2 ASP A 42 19.760 -12.600 -20.890 1.00 30.21 O ATOM 0 H ASP A 42 20.332 -9.945 -17.283 1.00 52.34 H new ATOM 0 HA ASP A 42 20.309 -11.558 -18.816 1.00 74.31 H new ATOM 0 HB2 ASP A 42 18.744 -9.861 -20.023 1.00 65.41 H new ATOM 0 HB3 ASP A 42 20.129 -9.496 -21.033 1.00 65.41 H new ATOM 703 N LEU A 43 22.503 -9.734 -20.493 1.00 41.22 N ATOM 704 CA LEU A 43 23.856 -9.740 -21.038 1.00 44.41 C ATOM 705 C LEU A 43 24.083 -10.963 -21.920 1.00 61.30 C ATOM 706 O LEU A 43 23.776 -10.948 -23.112 1.00 3.41 O ATOM 707 CB LEU A 43 24.884 -9.716 -19.905 1.00 13.00 C ATOM 708 CG LEU A 43 25.697 -8.429 -19.763 1.00 61.01 C ATOM 709 CD1 LEU A 43 26.501 -8.164 -21.027 1.00 13.54 C ATOM 710 CD2 LEU A 43 24.784 -7.252 -19.453 1.00 34.23 C ATOM 0 H LEU A 43 21.959 -8.903 -20.725 1.00 41.22 H new ATOM 0 HA LEU A 43 23.978 -8.846 -21.650 1.00 44.41 H new ATOM 0 HB2 LEU A 43 24.363 -9.899 -18.965 1.00 13.00 H new ATOM 0 HB3 LEU A 43 25.576 -10.545 -20.052 1.00 13.00 H new ATOM 0 HG LEU A 43 26.393 -8.551 -18.933 1.00 61.01 H new ATOM 0 HD11 LEU A 43 27.073 -7.244 -20.908 1.00 13.54 H new ATOM 0 HD12 LEU A 43 27.183 -8.995 -21.205 1.00 13.54 H new ATOM 0 HD13 LEU A 43 25.823 -8.062 -21.875 1.00 13.54 H new ATOM 0 HD21 LEU A 43 25.380 -6.345 -19.355 1.00 34.23 H new ATOM 0 HD22 LEU A 43 24.064 -7.128 -20.261 1.00 34.23 H new ATOM 0 HD23 LEU A 43 24.253 -7.439 -18.520 1.00 34.23 H new TER 722 LEU A 43