USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.109) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.554 USER MOD Single : A 10 ASN : amide:sc= -0.0416 X(o=-0.042,f=-0.28) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 17 GLN : amide:sc= -2.75 K(o=-2.7,f=-3.9!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00832 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.079 -4.843 -2.111 1.00 71.34 N ATOM 2 CA MET A 1 1.726 -4.312 -3.306 1.00 35.51 C ATOM 3 C MET A 1 2.272 -2.911 -3.051 1.00 24.51 C ATOM 4 O MET A 1 1.696 -1.918 -3.495 1.00 11.10 O ATOM 5 CB MET A 1 0.739 -4.283 -4.475 1.00 44.31 C ATOM 6 CG MET A 1 0.252 -5.660 -4.894 1.00 62.24 C ATOM 7 SD MET A 1 -0.786 -5.611 -6.368 1.00 22.01 S ATOM 8 CE MET A 1 -2.385 -5.253 -5.644 1.00 64.10 C ATOM 0 H1 MET A 1 0.836 -5.843 -2.263 1.00 71.34 H new ATOM 0 H2 MET A 1 1.727 -4.763 -1.301 1.00 71.34 H new ATOM 0 H3 MET A 1 0.212 -4.302 -1.916 1.00 71.34 H new ATOM 0 HA MET A 1 2.560 -4.967 -3.560 1.00 35.51 H new ATOM 0 HB2 MET A 1 -0.120 -3.671 -4.199 1.00 44.31 H new ATOM 0 HB3 MET A 1 1.214 -3.799 -5.329 1.00 44.31 H new ATOM 0 HG2 MET A 1 1.112 -6.304 -5.081 1.00 62.24 H new ATOM 0 HG3 MET A 1 -0.309 -6.108 -4.074 1.00 62.24 H new ATOM 0 HE1 MET A 1 -3.136 -5.191 -6.432 1.00 64.10 H new ATOM 0 HE2 MET A 1 -2.655 -6.047 -4.947 1.00 64.10 H new ATOM 0 HE3 MET A 1 -2.339 -4.303 -5.112 1.00 64.10 H new ATOM 18 N THR A 2 3.389 -2.838 -2.333 1.00 33.25 N ATOM 19 CA THR A 2 4.012 -1.559 -2.017 1.00 63.24 C ATOM 20 C THR A 2 5.491 -1.562 -2.388 1.00 31.41 C ATOM 21 O THR A 2 6.285 -0.813 -1.821 1.00 14.14 O ATOM 22 CB THR A 2 3.870 -1.218 -0.522 1.00 61.20 C ATOM 23 OG1 THR A 2 4.216 -2.356 0.275 1.00 23.31 O ATOM 24 CG2 THR A 2 2.449 -0.780 -0.200 1.00 24.24 C ATOM 0 H THR A 2 3.880 -3.650 -1.960 1.00 33.25 H new ATOM 0 HA THR A 2 3.494 -0.801 -2.605 1.00 63.24 H new ATOM 0 HB THR A 2 4.548 -0.395 -0.293 1.00 61.20 H new ATOM 0 HG1 THR A 2 4.125 -2.130 1.224 1.00 23.31 H new ATOM 0 HG21 THR A 2 2.373 -0.544 0.861 1.00 24.24 H new ATOM 0 HG22 THR A 2 2.199 0.104 -0.787 1.00 24.24 H new ATOM 0 HG23 THR A 2 1.756 -1.585 -0.444 1.00 24.24 H new ATOM 32 N GLY A 3 5.855 -2.411 -3.345 1.00 10.13 N ATOM 33 CA GLY A 3 7.238 -2.495 -3.775 1.00 4.31 C ATOM 34 C GLY A 3 8.183 -2.809 -2.632 1.00 31.42 C ATOM 35 O GLY A 3 9.378 -2.520 -2.706 1.00 70.44 O ATOM 0 H GLY A 3 5.216 -3.042 -3.830 1.00 10.13 H new ATOM 0 HA2 GLY A 3 7.331 -3.265 -4.541 1.00 4.31 H new ATOM 0 HA3 GLY A 3 7.530 -1.551 -4.235 1.00 4.31 H new ATOM 39 N LEU A 4 7.647 -3.402 -1.570 1.00 44.31 N ATOM 40 CA LEU A 4 8.451 -3.755 -0.405 1.00 13.34 C ATOM 41 C LEU A 4 9.409 -4.896 -0.729 1.00 73.41 C ATOM 42 O LEU A 4 10.627 -4.725 -0.700 1.00 51.31 O ATOM 43 CB LEU A 4 7.545 -4.150 0.763 1.00 72.12 C ATOM 44 CG LEU A 4 7.000 -2.999 1.610 1.00 63.24 C ATOM 45 CD1 LEU A 4 6.070 -3.526 2.692 1.00 44.14 C ATOM 46 CD2 LEU A 4 8.142 -2.204 2.226 1.00 51.22 C ATOM 0 H LEU A 4 6.660 -3.648 -1.492 1.00 44.31 H new ATOM 0 HA LEU A 4 9.039 -2.882 -0.122 1.00 13.34 H new ATOM 0 HB2 LEU A 4 6.701 -4.714 0.367 1.00 72.12 H new ATOM 0 HB3 LEU A 4 8.100 -4.823 1.416 1.00 72.12 H new ATOM 0 HG LEU A 4 6.429 -2.334 0.962 1.00 63.24 H new ATOM 0 HD11 LEU A 4 5.692 -2.693 3.284 1.00 44.14 H new ATOM 0 HD12 LEU A 4 5.234 -4.051 2.229 1.00 44.14 H new ATOM 0 HD13 LEU A 4 6.616 -4.213 3.339 1.00 44.14 H new ATOM 0 HD21 LEU A 4 7.736 -1.389 2.825 1.00 51.22 H new ATOM 0 HD22 LEU A 4 8.740 -2.858 2.861 1.00 51.22 H new ATOM 0 HD23 LEU A 4 8.769 -1.795 1.434 1.00 51.22 H new ATOM 58 N ALA A 5 8.849 -6.061 -1.040 1.00 23.22 N ATOM 59 CA ALA A 5 9.654 -7.230 -1.374 1.00 53.12 C ATOM 60 C ALA A 5 9.423 -7.660 -2.819 1.00 4.30 C ATOM 61 O ALA A 5 10.285 -8.287 -3.434 1.00 2.12 O ATOM 62 CB ALA A 5 9.340 -8.376 -0.424 1.00 53.00 C ATOM 0 H ALA A 5 7.842 -6.220 -1.068 1.00 23.22 H new ATOM 0 HA ALA A 5 10.705 -6.960 -1.266 1.00 53.12 H new ATOM 0 HB1 ALA A 5 9.948 -9.242 -0.685 1.00 53.00 H new ATOM 0 HB2 ALA A 5 9.562 -8.072 0.599 1.00 53.00 H new ATOM 0 HB3 ALA A 5 8.285 -8.636 -0.504 1.00 53.00 H new ATOM 68 N GLU A 6 8.255 -7.319 -3.354 1.00 43.41 N ATOM 69 CA GLU A 6 7.912 -7.672 -4.727 1.00 5.42 C ATOM 70 C GLU A 6 9.002 -7.217 -5.694 1.00 11.22 C ATOM 71 O GLU A 6 9.360 -7.937 -6.625 1.00 54.25 O ATOM 72 CB GLU A 6 6.573 -7.044 -5.119 1.00 20.41 C ATOM 73 CG GLU A 6 5.378 -7.944 -4.851 1.00 1.23 C ATOM 74 CD GLU A 6 4.212 -7.655 -5.776 1.00 34.43 C ATOM 75 OE1 GLU A 6 3.196 -8.377 -5.691 1.00 72.22 O ATOM 76 OE2 GLU A 6 4.314 -6.709 -6.584 1.00 2.14 O ATOM 0 H GLU A 6 7.531 -6.799 -2.858 1.00 43.41 H new ATOM 0 HA GLU A 6 7.827 -8.757 -4.786 1.00 5.42 H new ATOM 0 HB2 GLU A 6 6.445 -6.111 -4.571 1.00 20.41 H new ATOM 0 HB3 GLU A 6 6.596 -6.791 -6.179 1.00 20.41 H new ATOM 0 HG2 GLU A 6 5.679 -8.985 -4.966 1.00 1.23 H new ATOM 0 HG3 GLU A 6 5.057 -7.817 -3.817 1.00 1.23 H new ATOM 83 N ALA A 7 9.525 -6.017 -5.465 1.00 13.42 N ATOM 84 CA ALA A 7 10.574 -5.466 -6.314 1.00 13.23 C ATOM 85 C ALA A 7 11.755 -6.424 -6.418 1.00 61.24 C ATOM 86 O ALA A 7 12.165 -6.801 -7.517 1.00 3.13 O ATOM 87 CB ALA A 7 11.032 -4.117 -5.779 1.00 14.01 C ATOM 0 H ALA A 7 9.239 -5.408 -4.698 1.00 13.42 H new ATOM 0 HA ALA A 7 10.163 -5.327 -7.314 1.00 13.23 H new ATOM 0 HB1 ALA A 7 11.816 -3.717 -6.423 1.00 14.01 H new ATOM 0 HB2 ALA A 7 10.189 -3.427 -5.763 1.00 14.01 H new ATOM 0 HB3 ALA A 7 11.420 -4.239 -4.768 1.00 14.01 H new ATOM 93 N ILE A 8 12.298 -6.814 -5.270 1.00 60.31 N ATOM 94 CA ILE A 8 13.432 -7.729 -5.234 1.00 22.23 C ATOM 95 C ILE A 8 13.043 -9.108 -5.757 1.00 44.30 C ATOM 96 O ILE A 8 13.858 -9.806 -6.360 1.00 32.44 O ATOM 97 CB ILE A 8 13.993 -7.874 -3.807 1.00 4.42 C ATOM 98 CG1 ILE A 8 14.245 -6.495 -3.192 1.00 71.13 C ATOM 99 CG2 ILE A 8 15.274 -8.694 -3.822 1.00 63.51 C ATOM 100 CD1 ILE A 8 15.172 -5.627 -4.014 1.00 24.41 C ATOM 0 H ILE A 8 11.971 -6.511 -4.353 1.00 60.31 H new ATOM 0 HA ILE A 8 14.202 -7.303 -5.877 1.00 22.23 H new ATOM 0 HB ILE A 8 13.257 -8.396 -3.195 1.00 4.42 H new ATOM 0 HG12 ILE A 8 13.292 -5.981 -3.070 1.00 71.13 H new ATOM 0 HG13 ILE A 8 14.668 -6.622 -2.196 1.00 71.13 H new ATOM 0 HG21 ILE A 8 15.658 -8.787 -2.806 1.00 63.51 H new ATOM 0 HG22 ILE A 8 15.067 -9.686 -4.224 1.00 63.51 H new ATOM 0 HG23 ILE A 8 16.017 -8.197 -4.446 1.00 63.51 H new ATOM 0 HD11 ILE A 8 15.305 -4.665 -3.518 1.00 24.41 H new ATOM 0 HD12 ILE A 8 16.139 -6.120 -4.114 1.00 24.41 H new ATOM 0 HD13 ILE A 8 14.741 -5.469 -5.003 1.00 24.41 H new ATOM 112 N ALA A 9 11.793 -9.492 -5.524 1.00 32.01 N ATOM 113 CA ALA A 9 11.294 -10.785 -5.975 1.00 63.31 C ATOM 114 C ALA A 9 11.122 -10.809 -7.490 1.00 64.31 C ATOM 115 O ALA A 9 10.857 -11.857 -8.077 1.00 64.15 O ATOM 116 CB ALA A 9 9.977 -11.112 -5.287 1.00 62.52 C ATOM 0 H ALA A 9 11.107 -8.926 -5.025 1.00 32.01 H new ATOM 0 HA ALA A 9 12.029 -11.544 -5.707 1.00 63.31 H new ATOM 0 HB1 ALA A 9 9.616 -12.080 -5.633 1.00 62.52 H new ATOM 0 HB2 ALA A 9 10.129 -11.146 -4.208 1.00 62.52 H new ATOM 0 HB3 ALA A 9 9.241 -10.344 -5.526 1.00 62.52 H new ATOM 122 N ASN A 10 11.274 -9.647 -8.117 1.00 23.03 N ATOM 123 CA ASN A 10 11.134 -9.535 -9.564 1.00 64.00 C ATOM 124 C ASN A 10 12.424 -9.945 -10.269 1.00 31.44 C ATOM 125 O ASN A 10 12.456 -10.098 -11.490 1.00 61.32 O ATOM 126 CB ASN A 10 10.762 -8.103 -9.952 1.00 13.31 C ATOM 127 CG ASN A 10 9.806 -8.052 -11.128 1.00 71.43 C ATOM 128 OD1 ASN A 10 8.801 -8.764 -11.157 1.00 45.42 O ATOM 129 ND2 ASN A 10 10.115 -7.209 -12.106 1.00 65.02 N ATOM 0 H ASN A 10 11.494 -8.770 -7.646 1.00 23.03 H new ATOM 0 HA ASN A 10 10.338 -10.209 -9.880 1.00 64.00 H new ATOM 0 HB2 ASN A 10 10.308 -7.604 -9.096 1.00 13.31 H new ATOM 0 HB3 ASN A 10 11.668 -7.550 -10.200 1.00 13.31 H new ATOM 0 HD21 ASN A 10 9.510 -7.132 -12.923 1.00 65.02 H new ATOM 0 HD22 ASN A 10 10.958 -6.638 -12.040 1.00 65.02 H new ATOM 136 N THR A 11 13.487 -10.123 -9.490 1.00 33.11 N ATOM 137 CA THR A 11 14.779 -10.515 -10.038 1.00 71.11 C ATOM 138 C THR A 11 15.226 -11.862 -9.482 1.00 24.01 C ATOM 139 O THR A 11 15.986 -12.588 -10.123 1.00 24.23 O ATOM 140 CB THR A 11 15.861 -9.462 -9.734 1.00 40.11 C ATOM 141 OG1 THR A 11 17.124 -9.893 -10.253 1.00 51.05 O ATOM 142 CG2 THR A 11 15.978 -9.223 -8.236 1.00 51.13 C ATOM 0 H THR A 11 13.478 -10.002 -8.477 1.00 33.11 H new ATOM 0 HA THR A 11 14.653 -10.594 -11.118 1.00 71.11 H new ATOM 0 HB THR A 11 15.571 -8.527 -10.214 1.00 40.11 H new ATOM 0 HG1 THR A 11 17.806 -9.217 -10.057 1.00 51.05 H new ATOM 0 HG21 THR A 11 16.748 -8.476 -8.046 1.00 51.13 H new ATOM 0 HG22 THR A 11 15.023 -8.867 -7.849 1.00 51.13 H new ATOM 0 HG23 THR A 11 16.246 -10.155 -7.739 1.00 51.13 H new ATOM 150 N VAL A 12 14.750 -12.191 -8.285 1.00 52.23 N ATOM 151 CA VAL A 12 15.100 -13.452 -7.643 1.00 74.33 C ATOM 152 C VAL A 12 14.719 -14.640 -8.521 1.00 14.55 C ATOM 153 O VAL A 12 15.268 -15.731 -8.376 1.00 33.31 O ATOM 154 CB VAL A 12 14.408 -13.596 -6.275 1.00 32.33 C ATOM 155 CG1 VAL A 12 14.711 -12.394 -5.394 1.00 1.02 C ATOM 156 CG2 VAL A 12 12.907 -13.772 -6.453 1.00 23.34 C ATOM 0 H VAL A 12 14.121 -11.601 -7.740 1.00 52.23 H new ATOM 0 HA VAL A 12 16.180 -13.444 -7.496 1.00 74.33 H new ATOM 0 HB VAL A 12 14.799 -14.486 -5.782 1.00 32.33 H new ATOM 0 HG11 VAL A 12 14.214 -12.514 -4.432 1.00 1.02 H new ATOM 0 HG12 VAL A 12 15.787 -12.318 -5.239 1.00 1.02 H new ATOM 0 HG13 VAL A 12 14.350 -11.487 -5.879 1.00 1.02 H new ATOM 0 HG21 VAL A 12 12.434 -13.872 -5.476 1.00 23.34 H new ATOM 0 HG22 VAL A 12 12.497 -12.903 -6.967 1.00 23.34 H new ATOM 0 HG23 VAL A 12 12.713 -14.667 -7.044 1.00 23.34 H new ATOM 166 N GLN A 13 13.775 -14.418 -9.430 1.00 43.42 N ATOM 167 CA GLN A 13 13.321 -15.470 -10.331 1.00 72.11 C ATOM 168 C GLN A 13 14.502 -16.145 -11.019 1.00 64.43 C ATOM 169 O GLN A 13 14.463 -17.340 -11.311 1.00 60.24 O ATOM 170 CB GLN A 13 12.365 -14.896 -11.379 1.00 21.44 C ATOM 171 CG GLN A 13 11.045 -14.414 -10.799 1.00 3.13 C ATOM 172 CD GLN A 13 9.851 -14.844 -11.628 1.00 24.32 C ATOM 173 OE1 GLN A 13 9.853 -14.716 -12.852 1.00 71.45 O ATOM 174 NE2 GLN A 13 8.823 -15.359 -10.963 1.00 42.52 N ATOM 0 H GLN A 13 13.310 -13.520 -9.562 1.00 43.42 H new ATOM 0 HA GLN A 13 12.793 -16.218 -9.739 1.00 72.11 H new ATOM 0 HB2 GLN A 13 12.854 -14.065 -11.888 1.00 21.44 H new ATOM 0 HB3 GLN A 13 12.165 -15.658 -12.132 1.00 21.44 H new ATOM 0 HG2 GLN A 13 10.936 -14.799 -9.785 1.00 3.13 H new ATOM 0 HG3 GLN A 13 11.060 -13.326 -10.727 1.00 3.13 H new ATOM 0 HE21 GLN A 13 8.865 -15.446 -9.948 1.00 42.52 H new ATOM 0 HE22 GLN A 13 7.992 -15.667 -11.468 1.00 42.52 H new ATOM 183 N ALA A 14 15.552 -15.372 -11.276 1.00 24.02 N ATOM 184 CA ALA A 14 16.746 -15.896 -11.928 1.00 71.02 C ATOM 185 C ALA A 14 18.004 -15.527 -11.149 1.00 70.15 C ATOM 186 O ALA A 14 19.102 -15.493 -11.705 1.00 35.21 O ATOM 187 CB ALA A 14 16.836 -15.380 -13.357 1.00 5.45 C ATOM 0 H ALA A 14 15.600 -14.380 -11.043 1.00 24.02 H new ATOM 0 HA ALA A 14 16.671 -16.983 -11.950 1.00 71.02 H new ATOM 0 HB1 ALA A 14 17.732 -15.779 -13.832 1.00 5.45 H new ATOM 0 HB2 ALA A 14 15.956 -15.700 -13.915 1.00 5.45 H new ATOM 0 HB3 ALA A 14 16.884 -14.291 -13.348 1.00 5.45 H new ATOM 193 N ALA A 15 17.837 -15.251 -9.860 1.00 54.54 N ATOM 194 CA ALA A 15 18.959 -14.885 -9.005 1.00 62.34 C ATOM 195 C ALA A 15 18.888 -15.611 -7.666 1.00 50.20 C ATOM 196 O ALA A 15 19.895 -16.115 -7.169 1.00 73.05 O ATOM 197 CB ALA A 15 18.991 -13.379 -8.791 1.00 61.30 C ATOM 0 H ALA A 15 16.935 -15.274 -9.385 1.00 54.54 H new ATOM 0 HA ALA A 15 19.879 -15.189 -9.505 1.00 62.34 H new ATOM 0 HB1 ALA A 15 19.834 -13.120 -8.151 1.00 61.30 H new ATOM 0 HB2 ALA A 15 19.098 -12.877 -9.753 1.00 61.30 H new ATOM 0 HB3 ALA A 15 18.063 -13.059 -8.316 1.00 61.30 H new ATOM 203 N GLN A 16 17.693 -15.658 -7.087 1.00 34.41 N ATOM 204 CA GLN A 16 17.492 -16.321 -5.804 1.00 31.41 C ATOM 205 C GLN A 16 18.359 -15.687 -4.722 1.00 25.23 C ATOM 206 O GLN A 16 18.869 -16.377 -3.839 1.00 42.02 O ATOM 207 CB GLN A 16 17.811 -17.813 -5.921 1.00 50.21 C ATOM 208 CG GLN A 16 17.150 -18.485 -7.114 1.00 10.51 C ATOM 209 CD GLN A 16 17.131 -19.996 -6.996 1.00 45.24 C ATOM 210 OE1 GLN A 16 16.486 -20.553 -6.108 1.00 70.11 O ATOM 211 NE2 GLN A 16 17.841 -20.668 -7.895 1.00 24.54 N ATOM 0 H GLN A 16 16.850 -15.245 -7.486 1.00 34.41 H new ATOM 0 HA GLN A 16 16.446 -16.202 -5.522 1.00 31.41 H new ATOM 0 HB2 GLN A 16 18.891 -17.940 -5.995 1.00 50.21 H new ATOM 0 HB3 GLN A 16 17.493 -18.317 -5.008 1.00 50.21 H new ATOM 0 HG2 GLN A 16 16.128 -18.119 -7.212 1.00 10.51 H new ATOM 0 HG3 GLN A 16 17.678 -18.202 -8.024 1.00 10.51 H new ATOM 0 HE21 GLN A 16 18.361 -20.165 -8.614 1.00 24.54 H new ATOM 0 HE22 GLN A 16 17.866 -21.687 -7.866 1.00 24.54 H new ATOM 220 N GLN A 17 18.523 -14.370 -4.797 1.00 74.33 N ATOM 221 CA GLN A 17 19.330 -13.644 -3.824 1.00 71.12 C ATOM 222 C GLN A 17 20.791 -14.076 -3.898 1.00 52.54 C ATOM 223 O GLN A 17 21.460 -14.217 -2.874 1.00 41.44 O ATOM 224 CB GLN A 17 18.790 -13.871 -2.411 1.00 71.11 C ATOM 225 CG GLN A 17 17.274 -13.803 -2.321 1.00 0.22 C ATOM 226 CD GLN A 17 16.756 -14.139 -0.936 1.00 41.12 C ATOM 227 OE1 GLN A 17 15.950 -13.402 -0.366 1.00 64.45 O ATOM 228 NE2 GLN A 17 17.217 -15.256 -0.387 1.00 30.54 N ATOM 0 H GLN A 17 18.108 -13.784 -5.521 1.00 74.33 H new ATOM 0 HA GLN A 17 19.271 -12.582 -4.061 1.00 71.12 H new ATOM 0 HB2 GLN A 17 19.123 -14.846 -2.056 1.00 71.11 H new ATOM 0 HB3 GLN A 17 19.219 -13.125 -1.743 1.00 71.11 H new ATOM 0 HG2 GLN A 17 16.942 -12.802 -2.596 1.00 0.22 H new ATOM 0 HG3 GLN A 17 16.840 -14.493 -3.045 1.00 0.22 H new ATOM 0 HE21 GLN A 17 17.884 -15.837 -0.895 1.00 30.54 H new ATOM 0 HE22 GLN A 17 16.904 -15.534 0.543 1.00 30.54 H new ATOM 237 N HIS A 18 21.280 -14.284 -5.117 1.00 30.23 N ATOM 238 CA HIS A 18 22.663 -14.700 -5.325 1.00 14.34 C ATOM 239 C HIS A 18 23.497 -13.551 -5.884 1.00 73.33 C ATOM 240 O HIS A 18 24.459 -13.108 -5.258 1.00 4.20 O ATOM 241 CB HIS A 18 22.720 -15.897 -6.274 1.00 23.14 C ATOM 242 CG HIS A 18 24.111 -16.260 -6.697 1.00 14.44 C ATOM 243 ND1 HIS A 18 24.683 -15.809 -7.868 1.00 14.05 N ATOM 244 CD2 HIS A 18 25.045 -17.033 -6.096 1.00 61.35 C ATOM 245 CE1 HIS A 18 25.908 -16.291 -7.970 1.00 62.23 C ATOM 246 NE2 HIS A 18 26.153 -17.037 -6.908 1.00 31.00 N ATOM 0 H HIS A 18 20.740 -14.171 -5.975 1.00 30.23 H new ATOM 0 HA HIS A 18 23.079 -14.991 -4.360 1.00 14.34 H new ATOM 0 HB2 HIS A 18 22.260 -16.758 -5.788 1.00 23.14 H new ATOM 0 HB3 HIS A 18 22.125 -15.676 -7.160 1.00 23.14 H new ATOM 0 HD2 HIS A 18 24.939 -17.550 -5.154 1.00 61.35 H new ATOM 0 HE1 HIS A 18 26.593 -16.107 -8.784 1.00 62.23 H new ATOM 0 HE2 HIS A 18 27.023 -17.535 -6.721 1.00 31.00 H new ATOM 254 N ASP A 19 23.121 -13.075 -7.066 1.00 63.22 N ATOM 255 CA ASP A 19 23.834 -11.978 -7.710 1.00 64.33 C ATOM 256 C ASP A 19 23.990 -10.797 -6.757 1.00 74.23 C ATOM 257 O ASP A 19 25.009 -10.108 -6.768 1.00 42.44 O ATOM 258 CB ASP A 19 23.097 -11.536 -8.975 1.00 44.52 C ATOM 259 CG ASP A 19 24.002 -10.802 -9.946 1.00 1.35 C ATOM 260 OD1 ASP A 19 24.188 -9.578 -9.775 1.00 31.42 O ATOM 261 OD2 ASP A 19 24.525 -11.451 -10.875 1.00 40.21 O ATOM 0 H ASP A 19 22.327 -13.432 -7.597 1.00 63.22 H new ATOM 0 HA ASP A 19 24.827 -12.334 -7.984 1.00 64.33 H new ATOM 0 HB2 ASP A 19 22.672 -12.410 -9.469 1.00 44.52 H new ATOM 0 HB3 ASP A 19 22.264 -10.889 -8.699 1.00 44.52 H new ATOM 266 N SER A 20 22.971 -10.569 -5.934 1.00 72.55 N ATOM 267 CA SER A 20 22.992 -9.469 -4.978 1.00 52.33 C ATOM 268 C SER A 20 24.252 -9.519 -4.119 1.00 75.41 C ATOM 269 O SER A 20 24.863 -8.490 -3.831 1.00 74.23 O ATOM 270 CB SER A 20 21.750 -9.516 -4.086 1.00 70.51 C ATOM 271 OG SER A 20 21.749 -10.678 -3.275 1.00 23.42 O ATOM 0 H SER A 20 22.121 -11.132 -5.911 1.00 72.55 H new ATOM 0 HA SER A 20 22.993 -8.534 -5.538 1.00 52.33 H new ATOM 0 HB2 SER A 20 21.718 -8.628 -3.455 1.00 70.51 H new ATOM 0 HB3 SER A 20 20.853 -9.500 -4.705 1.00 70.51 H new ATOM 0 HG SER A 20 20.946 -10.684 -2.713 1.00 23.42 H new ATOM 277 N VAL A 21 24.634 -10.726 -3.712 1.00 44.40 N ATOM 278 CA VAL A 21 25.822 -10.913 -2.887 1.00 14.45 C ATOM 279 C VAL A 21 27.060 -10.338 -3.566 1.00 74.52 C ATOM 280 O VAL A 21 28.036 -9.983 -2.906 1.00 12.34 O ATOM 281 CB VAL A 21 26.063 -12.403 -2.579 1.00 55.44 C ATOM 282 CG1 VAL A 21 27.298 -12.576 -1.709 1.00 12.42 C ATOM 283 CG2 VAL A 21 24.840 -13.013 -1.911 1.00 53.04 C ATOM 0 H VAL A 21 24.138 -11.588 -3.940 1.00 44.40 H new ATOM 0 HA VAL A 21 25.645 -10.381 -1.952 1.00 14.45 H new ATOM 0 HB VAL A 21 26.235 -12.927 -3.519 1.00 55.44 H new ATOM 0 HG11 VAL A 21 27.452 -13.635 -1.502 1.00 12.42 H new ATOM 0 HG12 VAL A 21 28.169 -12.178 -2.230 1.00 12.42 H new ATOM 0 HG13 VAL A 21 27.160 -12.039 -0.770 1.00 12.42 H new ATOM 0 HG21 VAL A 21 25.028 -14.066 -1.700 1.00 53.04 H new ATOM 0 HG22 VAL A 21 24.635 -12.487 -0.978 1.00 53.04 H new ATOM 0 HG23 VAL A 21 23.980 -12.923 -2.575 1.00 53.04 H new ATOM 293 N LYS A 22 27.013 -10.250 -4.891 1.00 70.01 N ATOM 294 CA LYS A 22 28.130 -9.717 -5.663 1.00 34.24 C ATOM 295 C LYS A 22 27.861 -8.276 -6.085 1.00 32.33 C ATOM 296 O LYS A 22 28.791 -7.496 -6.295 1.00 32.42 O ATOM 297 CB LYS A 22 28.381 -10.583 -6.899 1.00 25.42 C ATOM 298 CG LYS A 22 29.756 -10.383 -7.512 1.00 44.33 C ATOM 299 CD LYS A 22 30.202 -11.607 -8.294 1.00 4.01 C ATOM 300 CE LYS A 22 30.668 -12.720 -7.368 1.00 75.40 C ATOM 301 NZ LYS A 22 32.081 -12.531 -6.938 1.00 53.44 N ATOM 0 H LYS A 22 26.213 -10.541 -5.453 1.00 70.01 H new ATOM 0 HA LYS A 22 29.017 -9.732 -5.030 1.00 34.24 H new ATOM 0 HB2 LYS A 22 28.262 -11.632 -6.628 1.00 25.42 H new ATOM 0 HB3 LYS A 22 27.622 -10.360 -7.649 1.00 25.42 H new ATOM 0 HG2 LYS A 22 29.738 -9.515 -8.172 1.00 44.33 H new ATOM 0 HG3 LYS A 22 30.479 -10.170 -6.724 1.00 44.33 H new ATOM 0 HD2 LYS A 22 29.378 -11.966 -8.911 1.00 4.01 H new ATOM 0 HD3 LYS A 22 31.011 -11.333 -8.971 1.00 4.01 H new ATOM 0 HE2 LYS A 22 30.023 -12.755 -6.490 1.00 75.40 H new ATOM 0 HE3 LYS A 22 30.568 -13.680 -7.875 1.00 75.40 H new ATOM 0 HZ1 LYS A 22 32.359 -13.310 -6.308 1.00 53.44 H new ATOM 0 HZ2 LYS A 22 32.700 -12.523 -7.774 1.00 53.44 H new ATOM 0 HZ3 LYS A 22 32.172 -11.627 -6.431 1.00 53.44 H new ATOM 315 N LEU A 23 26.585 -7.928 -6.206 1.00 35.43 N ATOM 316 CA LEU A 23 26.193 -6.580 -6.601 1.00 42.12 C ATOM 317 C LEU A 23 24.691 -6.377 -6.433 1.00 72.51 C ATOM 318 O LEU A 23 23.891 -6.935 -7.184 1.00 2.13 O ATOM 319 CB LEU A 23 26.596 -6.316 -8.053 1.00 74.02 C ATOM 320 CG LEU A 23 26.905 -4.862 -8.410 1.00 44.22 C ATOM 321 CD1 LEU A 23 25.690 -3.981 -8.163 1.00 63.13 C ATOM 322 CD2 LEU A 23 28.101 -4.360 -7.613 1.00 72.05 C ATOM 0 H LEU A 23 25.804 -8.561 -6.036 1.00 35.43 H new ATOM 0 HA LEU A 23 26.710 -5.873 -5.952 1.00 42.12 H new ATOM 0 HB2 LEU A 23 27.475 -6.920 -8.281 1.00 74.02 H new ATOM 0 HB3 LEU A 23 25.792 -6.665 -8.701 1.00 74.02 H new ATOM 0 HG LEU A 23 27.153 -4.813 -9.470 1.00 44.22 H new ATOM 0 HD11 LEU A 23 25.929 -2.950 -8.423 1.00 63.13 H new ATOM 0 HD12 LEU A 23 24.859 -4.327 -8.778 1.00 63.13 H new ATOM 0 HD13 LEU A 23 25.410 -4.034 -7.111 1.00 63.13 H new ATOM 0 HD21 LEU A 23 28.307 -3.323 -7.880 1.00 72.05 H new ATOM 0 HD22 LEU A 23 27.881 -4.424 -6.547 1.00 72.05 H new ATOM 0 HD23 LEU A 23 28.973 -4.973 -7.840 1.00 72.05 H new ATOM 334 N GLY A 24 24.314 -5.573 -5.443 1.00 70.53 N ATOM 335 CA GLY A 24 22.909 -5.310 -5.196 1.00 15.21 C ATOM 336 C GLY A 24 22.641 -4.887 -3.765 1.00 31.40 C ATOM 337 O GLY A 24 21.996 -5.611 -3.006 1.00 30.34 O ATOM 0 H GLY A 24 24.957 -5.100 -4.808 1.00 70.53 H new ATOM 0 HA2 GLY A 24 22.564 -4.529 -5.873 1.00 15.21 H new ATOM 0 HA3 GLY A 24 22.330 -6.205 -5.421 1.00 15.21 H new ATOM 341 N THR A 25 23.139 -3.712 -3.393 1.00 71.04 N ATOM 342 CA THR A 25 22.953 -3.195 -2.043 1.00 72.44 C ATOM 343 C THR A 25 21.473 -3.040 -1.713 1.00 73.04 C ATOM 344 O THR A 25 21.090 -2.988 -0.545 1.00 12.43 O ATOM 345 CB THR A 25 23.653 -1.836 -1.861 1.00 4.14 C ATOM 346 OG1 THR A 25 23.557 -1.415 -0.495 1.00 44.13 O ATOM 347 CG2 THR A 25 23.034 -0.782 -2.766 1.00 43.03 C ATOM 0 H THR A 25 23.675 -3.100 -4.008 1.00 71.04 H new ATOM 0 HA THR A 25 23.400 -3.920 -1.362 1.00 72.44 H new ATOM 0 HB THR A 25 24.702 -1.954 -2.132 1.00 4.14 H new ATOM 0 HG1 THR A 25 24.006 -0.551 -0.387 1.00 44.13 H new ATOM 0 HG21 THR A 25 23.545 0.169 -2.619 1.00 43.03 H new ATOM 0 HG22 THR A 25 23.134 -1.091 -3.806 1.00 43.03 H new ATOM 0 HG23 THR A 25 21.978 -0.668 -2.522 1.00 43.03 H new ATOM 355 N SER A 26 20.644 -2.967 -2.750 1.00 63.53 N ATOM 356 CA SER A 26 19.205 -2.815 -2.570 1.00 4.11 C ATOM 357 C SER A 26 18.537 -4.170 -2.360 1.00 64.50 C ATOM 358 O SER A 26 17.399 -4.249 -1.897 1.00 1.51 O ATOM 359 CB SER A 26 18.590 -2.112 -3.782 1.00 32.54 C ATOM 360 OG SER A 26 19.240 -0.880 -4.041 1.00 72.45 O ATOM 0 H SER A 26 20.945 -3.011 -3.724 1.00 63.53 H new ATOM 0 HA SER A 26 19.037 -2.206 -1.682 1.00 4.11 H new ATOM 0 HB2 SER A 26 18.665 -2.757 -4.657 1.00 32.54 H new ATOM 0 HB3 SER A 26 17.529 -1.937 -3.605 1.00 32.54 H new ATOM 0 HG SER A 26 18.830 -0.451 -4.821 1.00 72.45 H new ATOM 366 N ILE A 27 19.254 -5.235 -2.704 1.00 73.42 N ATOM 367 CA ILE A 27 18.732 -6.588 -2.553 1.00 13.11 C ATOM 368 C ILE A 27 19.312 -7.266 -1.317 1.00 24.13 C ATOM 369 O ILE A 27 18.590 -7.893 -0.542 1.00 14.33 O ATOM 370 CB ILE A 27 19.039 -7.452 -3.790 1.00 52.45 C ATOM 371 CG1 ILE A 27 18.434 -6.817 -5.045 1.00 25.12 C ATOM 372 CG2 ILE A 27 18.507 -8.864 -3.596 1.00 2.31 C ATOM 373 CD1 ILE A 27 19.407 -5.948 -5.811 1.00 63.41 C ATOM 0 H ILE A 27 20.197 -5.187 -3.089 1.00 73.42 H new ATOM 0 HA ILE A 27 17.651 -6.498 -2.442 1.00 13.11 H new ATOM 0 HB ILE A 27 20.120 -7.507 -3.917 1.00 52.45 H new ATOM 0 HG12 ILE A 27 18.069 -7.606 -5.702 1.00 25.12 H new ATOM 0 HG13 ILE A 27 17.571 -6.216 -4.759 1.00 25.12 H new ATOM 0 HG21 ILE A 27 18.732 -9.462 -4.479 1.00 2.31 H new ATOM 0 HG22 ILE A 27 18.979 -9.314 -2.723 1.00 2.31 H new ATOM 0 HG23 ILE A 27 17.428 -8.829 -3.447 1.00 2.31 H new ATOM 0 HD11 ILE A 27 18.911 -5.531 -6.687 1.00 63.41 H new ATOM 0 HD12 ILE A 27 19.753 -5.137 -5.170 1.00 63.41 H new ATOM 0 HD13 ILE A 27 20.259 -6.549 -6.128 1.00 63.41 H new ATOM 385 N VAL A 28 20.623 -7.135 -1.137 1.00 60.33 N ATOM 386 CA VAL A 28 21.301 -7.733 0.007 1.00 44.14 C ATOM 387 C VAL A 28 20.779 -7.157 1.318 1.00 51.01 C ATOM 388 O VAL A 28 20.898 -7.780 2.373 1.00 71.52 O ATOM 389 CB VAL A 28 22.824 -7.514 -0.067 1.00 23.01 C ATOM 390 CG1 VAL A 28 23.378 -8.048 -1.379 1.00 70.20 C ATOM 391 CG2 VAL A 28 23.159 -6.040 0.102 1.00 50.33 C ATOM 0 H VAL A 28 21.236 -6.620 -1.769 1.00 60.33 H new ATOM 0 HA VAL A 28 21.093 -8.802 -0.025 1.00 44.14 H new ATOM 0 HB VAL A 28 23.292 -8.065 0.748 1.00 23.01 H new ATOM 0 HG11 VAL A 28 24.455 -7.884 -1.413 1.00 70.20 H new ATOM 0 HG12 VAL A 28 23.171 -9.116 -1.454 1.00 70.20 H new ATOM 0 HG13 VAL A 28 22.906 -7.527 -2.212 1.00 70.20 H new ATOM 0 HG21 VAL A 28 24.239 -5.904 0.047 1.00 50.33 H new ATOM 0 HG22 VAL A 28 22.680 -5.465 -0.690 1.00 50.33 H new ATOM 0 HG23 VAL A 28 22.798 -5.694 1.071 1.00 50.33 H new ATOM 401 N ASP A 29 20.200 -5.964 1.244 1.00 14.22 N ATOM 402 CA ASP A 29 19.657 -5.303 2.426 1.00 73.25 C ATOM 403 C ASP A 29 18.174 -5.622 2.593 1.00 23.13 C ATOM 404 O ASP A 29 17.470 -4.960 3.356 1.00 74.20 O ATOM 405 CB ASP A 29 19.858 -3.790 2.328 1.00 73.23 C ATOM 406 CG ASP A 29 18.760 -3.110 1.534 1.00 72.45 C ATOM 407 OD1 ASP A 29 18.665 -3.363 0.314 1.00 65.40 O ATOM 408 OD2 ASP A 29 17.994 -2.326 2.132 1.00 43.04 O ATOM 0 H ASP A 29 20.094 -5.435 0.379 1.00 14.22 H new ATOM 0 HA ASP A 29 20.192 -5.677 3.299 1.00 73.25 H new ATOM 0 HB2 ASP A 29 19.893 -3.365 3.331 1.00 73.23 H new ATOM 0 HB3 ASP A 29 20.821 -3.584 1.861 1.00 73.23 H new ATOM 413 N ILE A 30 17.708 -6.638 1.876 1.00 61.44 N ATOM 414 CA ILE A 30 16.310 -7.044 1.945 1.00 31.34 C ATOM 415 C ILE A 30 16.181 -8.499 2.385 1.00 10.45 C ATOM 416 O ILE A 30 15.276 -8.852 3.142 1.00 2.20 O ATOM 417 CB ILE A 30 15.603 -6.866 0.589 1.00 45.25 C ATOM 418 CG1 ILE A 30 15.626 -5.395 0.166 1.00 25.35 C ATOM 419 CG2 ILE A 30 14.173 -7.378 0.665 1.00 60.33 C ATOM 420 CD1 ILE A 30 14.878 -4.483 1.113 1.00 71.20 C ATOM 0 H ILE A 30 18.278 -7.196 1.240 1.00 61.44 H new ATOM 0 HA ILE A 30 15.831 -6.399 2.682 1.00 31.34 H new ATOM 0 HB ILE A 30 16.137 -7.449 -0.161 1.00 45.25 H new ATOM 0 HG12 ILE A 30 16.661 -5.062 0.095 1.00 25.35 H new ATOM 0 HG13 ILE A 30 15.193 -5.305 -0.830 1.00 25.35 H new ATOM 0 HG21 ILE A 30 13.687 -7.245 -0.302 1.00 60.33 H new ATOM 0 HG22 ILE A 30 14.179 -8.436 0.926 1.00 60.33 H new ATOM 0 HG23 ILE A 30 13.627 -6.820 1.426 1.00 60.33 H new ATOM 0 HD11 ILE A 30 14.936 -3.456 0.751 1.00 71.20 H new ATOM 0 HD12 ILE A 30 13.834 -4.791 1.166 1.00 71.20 H new ATOM 0 HD13 ILE A 30 15.325 -4.544 2.105 1.00 71.20 H new ATOM 432 N VAL A 31 17.094 -9.339 1.908 1.00 54.11 N ATOM 433 CA VAL A 31 17.084 -10.755 2.254 1.00 23.21 C ATOM 434 C VAL A 31 17.606 -10.978 3.669 1.00 35.33 C ATOM 435 O VAL A 31 17.302 -11.990 4.301 1.00 12.42 O ATOM 436 CB VAL A 31 17.935 -11.579 1.270 1.00 62.24 C ATOM 437 CG1 VAL A 31 19.344 -11.014 1.178 1.00 2.42 C ATOM 438 CG2 VAL A 31 17.965 -13.042 1.687 1.00 50.23 C ATOM 0 H VAL A 31 17.850 -9.063 1.281 1.00 54.11 H new ATOM 0 HA VAL A 31 16.048 -11.088 2.195 1.00 23.21 H new ATOM 0 HB VAL A 31 17.479 -11.515 0.282 1.00 62.24 H new ATOM 0 HG11 VAL A 31 19.930 -11.610 0.478 1.00 2.42 H new ATOM 0 HG12 VAL A 31 19.300 -9.982 0.829 1.00 2.42 H new ATOM 0 HG13 VAL A 31 19.813 -11.044 2.161 1.00 2.42 H new ATOM 0 HG21 VAL A 31 18.571 -13.609 0.980 1.00 50.23 H new ATOM 0 HG22 VAL A 31 18.396 -13.127 2.685 1.00 50.23 H new ATOM 0 HG23 VAL A 31 16.950 -13.439 1.695 1.00 50.23 H new ATOM 448 N ALA A 32 18.392 -10.027 4.161 1.00 12.43 N ATOM 449 CA ALA A 32 18.954 -10.118 5.503 1.00 14.32 C ATOM 450 C ALA A 32 18.474 -8.964 6.378 1.00 25.54 C ATOM 451 O ALA A 32 18.158 -9.154 7.552 1.00 0.30 O ATOM 452 CB ALA A 32 20.474 -10.138 5.439 1.00 54.21 C ATOM 0 H ALA A 32 18.654 -9.184 3.650 1.00 12.43 H new ATOM 0 HA ALA A 32 18.609 -11.049 5.953 1.00 14.32 H new ATOM 0 HB1 ALA A 32 20.880 -10.206 6.448 1.00 54.21 H new ATOM 0 HB2 ALA A 32 20.802 -10.999 4.857 1.00 54.21 H new ATOM 0 HB3 ALA A 32 20.830 -9.223 4.966 1.00 54.21 H new ATOM 458 N ASN A 33 18.424 -7.769 5.799 1.00 25.32 N ATOM 459 CA ASN A 33 17.985 -6.585 6.528 1.00 40.34 C ATOM 460 C ASN A 33 16.469 -6.430 6.450 1.00 2.32 C ATOM 461 O ASN A 33 15.803 -6.225 7.464 1.00 40.21 O ATOM 462 CB ASN A 33 18.666 -5.334 5.968 1.00 61.33 C ATOM 463 CG ASN A 33 19.660 -4.732 6.942 1.00 52.30 C ATOM 464 OD1 ASN A 33 20.514 -5.431 7.486 1.00 22.15 O ATOM 465 ND2 ASN A 33 19.552 -3.427 7.166 1.00 34.33 N ATOM 0 H ASN A 33 18.682 -7.595 4.828 1.00 25.32 H new ATOM 0 HA ASN A 33 18.267 -6.707 7.574 1.00 40.34 H new ATOM 0 HB2 ASN A 33 19.179 -5.587 5.040 1.00 61.33 H new ATOM 0 HB3 ASN A 33 17.908 -4.591 5.721 1.00 61.33 H new ATOM 0 HD21 ASN A 33 20.193 -2.966 7.812 1.00 34.33 H new ATOM 0 HD22 ASN A 33 18.828 -2.886 6.692 1.00 34.33 H new ATOM 472 N GLY A 34 15.931 -6.530 5.239 1.00 55.34 N ATOM 473 CA GLY A 34 14.497 -6.399 5.051 1.00 45.32 C ATOM 474 C GLY A 34 13.731 -7.588 5.593 1.00 35.41 C ATOM 475 O GLY A 34 12.535 -7.492 5.870 1.00 11.32 O ATOM 0 H GLY A 34 16.462 -6.699 4.385 1.00 55.34 H new ATOM 0 HA2 GLY A 34 14.150 -5.491 5.545 1.00 45.32 H new ATOM 0 HA3 GLY A 34 14.282 -6.286 3.988 1.00 45.32 H new ATOM 479 N VAL A 35 14.419 -8.716 5.744 1.00 51.43 N ATOM 480 CA VAL A 35 13.795 -9.930 6.256 1.00 51.23 C ATOM 481 C VAL A 35 13.265 -9.721 7.670 1.00 62.11 C ATOM 482 O VAL A 35 12.431 -10.487 8.151 1.00 52.31 O ATOM 483 CB VAL A 35 14.784 -11.111 6.259 1.00 52.32 C ATOM 484 CG1 VAL A 35 15.863 -10.901 7.310 1.00 34.24 C ATOM 485 CG2 VAL A 35 14.047 -12.421 6.492 1.00 24.12 C ATOM 0 H VAL A 35 15.409 -8.814 5.519 1.00 51.43 H new ATOM 0 HA VAL A 35 12.964 -10.164 5.591 1.00 51.23 H new ATOM 0 HB VAL A 35 15.267 -11.161 5.283 1.00 52.32 H new ATOM 0 HG11 VAL A 35 16.552 -11.745 7.297 1.00 34.24 H new ATOM 0 HG12 VAL A 35 16.409 -9.983 7.092 1.00 34.24 H new ATOM 0 HG13 VAL A 35 15.402 -10.824 8.295 1.00 34.24 H new ATOM 0 HG21 VAL A 35 14.761 -13.245 6.491 1.00 24.12 H new ATOM 0 HG22 VAL A 35 13.536 -12.385 7.454 1.00 24.12 H new ATOM 0 HG23 VAL A 35 13.316 -12.573 5.698 1.00 24.12 H new ATOM 495 N GLY A 36 13.756 -8.678 8.332 1.00 1.21 N ATOM 496 CA GLY A 36 13.320 -8.386 9.685 1.00 24.34 C ATOM 497 C GLY A 36 11.920 -7.809 9.732 1.00 54.12 C ATOM 498 O GLY A 36 11.360 -7.605 10.810 1.00 54.53 O ATOM 0 H GLY A 36 14.448 -8.030 7.956 1.00 1.21 H new ATOM 0 HA2 GLY A 36 13.353 -9.299 10.279 1.00 24.34 H new ATOM 0 HA3 GLY A 36 14.015 -7.682 10.143 1.00 24.34 H new ATOM 502 N LEU A 37 11.352 -7.543 8.561 1.00 71.45 N ATOM 503 CA LEU A 37 10.008 -6.984 8.471 1.00 34.02 C ATOM 504 C LEU A 37 8.965 -8.090 8.340 1.00 42.21 C ATOM 505 O LEU A 37 7.829 -7.944 8.793 1.00 50.34 O ATOM 506 CB LEU A 37 9.909 -6.030 7.279 1.00 31.42 C ATOM 507 CG LEU A 37 10.417 -4.608 7.514 1.00 3.51 C ATOM 508 CD1 LEU A 37 11.912 -4.524 7.246 1.00 11.32 C ATOM 509 CD2 LEU A 37 9.660 -3.619 6.639 1.00 63.43 C ATOM 0 H LEU A 37 11.802 -7.706 7.660 1.00 71.45 H new ATOM 0 HA LEU A 37 9.810 -6.430 9.389 1.00 34.02 H new ATOM 0 HB2 LEU A 37 10.466 -6.461 6.447 1.00 31.42 H new ATOM 0 HB3 LEU A 37 8.865 -5.975 6.969 1.00 31.42 H new ATOM 0 HG LEU A 37 10.240 -4.348 8.558 1.00 3.51 H new ATOM 0 HD11 LEU A 37 12.256 -3.504 7.418 1.00 11.32 H new ATOM 0 HD12 LEU A 37 12.440 -5.203 7.915 1.00 11.32 H new ATOM 0 HD13 LEU A 37 12.113 -4.805 6.212 1.00 11.32 H new ATOM 0 HD21 LEU A 37 10.035 -2.612 6.820 1.00 63.43 H new ATOM 0 HD22 LEU A 37 9.804 -3.877 5.590 1.00 63.43 H new ATOM 0 HD23 LEU A 37 8.598 -3.659 6.880 1.00 63.43 H new ATOM 521 N LEU A 38 9.359 -9.197 7.720 1.00 44.52 N ATOM 522 CA LEU A 38 8.460 -10.329 7.531 1.00 71.42 C ATOM 523 C LEU A 38 8.861 -11.498 8.425 1.00 64.45 C ATOM 524 O LEU A 38 8.153 -12.500 8.509 1.00 73.50 O ATOM 525 CB LEU A 38 8.462 -10.769 6.066 1.00 41.45 C ATOM 526 CG LEU A 38 9.378 -11.943 5.718 1.00 11.21 C ATOM 527 CD1 LEU A 38 9.207 -12.340 4.260 1.00 11.11 C ATOM 528 CD2 LEU A 38 10.829 -11.592 6.010 1.00 4.45 C ATOM 0 H LEU A 38 10.295 -9.334 7.340 1.00 44.52 H new ATOM 0 HA LEU A 38 7.454 -10.012 7.807 1.00 71.42 H new ATOM 0 HB2 LEU A 38 7.443 -11.034 5.786 1.00 41.45 H new ATOM 0 HB3 LEU A 38 8.749 -9.916 5.452 1.00 41.45 H new ATOM 0 HG LEU A 38 9.098 -12.793 6.340 1.00 11.21 H new ATOM 0 HD11 LEU A 38 9.867 -13.177 4.031 1.00 11.11 H new ATOM 0 HD12 LEU A 38 8.173 -12.634 4.082 1.00 11.11 H new ATOM 0 HD13 LEU A 38 9.459 -11.494 3.621 1.00 11.11 H new ATOM 0 HD21 LEU A 38 11.466 -12.439 5.756 1.00 4.45 H new ATOM 0 HD22 LEU A 38 11.121 -10.727 5.415 1.00 4.45 H new ATOM 0 HD23 LEU A 38 10.941 -11.358 7.069 1.00 4.45 H new ATOM 540 N GLY A 39 10.003 -11.362 9.092 1.00 1.43 N ATOM 541 CA GLY A 39 10.478 -12.413 9.973 1.00 50.11 C ATOM 542 C GLY A 39 9.563 -12.631 11.161 1.00 32.33 C ATOM 543 O GLY A 39 9.490 -13.734 11.704 1.00 10.25 O ATOM 0 H GLY A 39 10.608 -10.542 9.038 1.00 1.43 H new ATOM 0 HA2 GLY A 39 10.566 -13.342 9.410 1.00 50.11 H new ATOM 0 HA3 GLY A 39 11.477 -12.161 10.329 1.00 50.11 H new ATOM 547 N LYS A 40 8.863 -11.578 11.568 1.00 13.13 N ATOM 548 CA LYS A 40 7.947 -11.658 12.701 1.00 45.14 C ATOM 549 C LYS A 40 6.569 -12.135 12.254 1.00 65.44 C ATOM 550 O LYS A 40 5.824 -12.730 13.033 1.00 0.14 O ATOM 551 CB LYS A 40 7.829 -10.294 13.385 1.00 63.14 C ATOM 552 CG LYS A 40 7.249 -9.213 12.489 1.00 4.24 C ATOM 553 CD LYS A 40 7.374 -7.838 13.123 1.00 3.44 C ATOM 554 CE LYS A 40 6.841 -6.749 12.204 1.00 21.50 C ATOM 555 NZ LYS A 40 7.445 -5.422 12.507 1.00 33.31 N ATOM 0 H LYS A 40 8.912 -10.658 11.130 1.00 13.13 H new ATOM 0 HA LYS A 40 8.349 -12.380 13.411 1.00 45.14 H new ATOM 0 HB2 LYS A 40 7.203 -10.394 14.271 1.00 63.14 H new ATOM 0 HB3 LYS A 40 8.816 -9.981 13.726 1.00 63.14 H new ATOM 0 HG2 LYS A 40 7.764 -9.220 11.528 1.00 4.24 H new ATOM 0 HG3 LYS A 40 6.199 -9.429 12.289 1.00 4.24 H new ATOM 0 HD2 LYS A 40 6.827 -7.820 14.066 1.00 3.44 H new ATOM 0 HD3 LYS A 40 8.420 -7.638 13.357 1.00 3.44 H new ATOM 0 HE2 LYS A 40 7.049 -7.015 11.168 1.00 21.50 H new ATOM 0 HE3 LYS A 40 5.758 -6.686 12.305 1.00 21.50 H new ATOM 0 HZ1 LYS A 40 7.056 -4.707 11.859 1.00 33.31 H new ATOM 0 HZ2 LYS A 40 7.225 -5.156 13.488 1.00 33.31 H new ATOM 0 HZ3 LYS A 40 8.477 -5.474 12.385 1.00 33.31 H new ATOM 569 N LEU A 41 6.237 -11.873 10.994 1.00 23.14 N ATOM 570 CA LEU A 41 4.949 -12.278 10.443 1.00 52.42 C ATOM 571 C LEU A 41 4.948 -13.762 10.093 1.00 63.25 C ATOM 572 O LEU A 41 4.049 -14.504 10.488 1.00 13.21 O ATOM 573 CB LEU A 41 4.621 -11.449 9.200 1.00 50.52 C ATOM 574 CG LEU A 41 3.136 -11.203 8.929 1.00 2.34 C ATOM 575 CD1 LEU A 41 2.951 -9.985 8.038 1.00 55.14 C ATOM 576 CD2 LEU A 41 2.499 -12.431 8.297 1.00 33.20 C ATOM 0 H LEU A 41 6.842 -11.382 10.336 1.00 23.14 H new ATOM 0 HA LEU A 41 4.186 -12.103 11.202 1.00 52.42 H new ATOM 0 HB2 LEU A 41 5.118 -10.483 9.291 1.00 50.52 H new ATOM 0 HB3 LEU A 41 5.050 -11.948 8.331 1.00 50.52 H new ATOM 0 HG LEU A 41 2.639 -11.010 9.880 1.00 2.34 H new ATOM 0 HD11 LEU A 41 1.888 -9.825 7.856 1.00 55.14 H new ATOM 0 HD12 LEU A 41 3.371 -9.107 8.530 1.00 55.14 H new ATOM 0 HD13 LEU A 41 3.461 -10.148 7.089 1.00 55.14 H new ATOM 0 HD21 LEU A 41 1.442 -12.238 8.111 1.00 33.20 H new ATOM 0 HD22 LEU A 41 2.998 -12.655 7.354 1.00 33.20 H new ATOM 0 HD23 LEU A 41 2.599 -13.281 8.972 1.00 33.20 H new ATOM 588 N PHE A 42 5.964 -14.190 9.350 1.00 51.12 N ATOM 589 CA PHE A 42 6.082 -15.586 8.947 1.00 34.51 C ATOM 590 C PHE A 42 6.771 -16.409 10.032 1.00 44.14 C ATOM 591 O PHE A 42 6.190 -17.343 10.582 1.00 12.44 O ATOM 592 CB PHE A 42 6.860 -15.697 7.635 1.00 62.04 C ATOM 593 CG PHE A 42 6.092 -15.211 6.439 1.00 32.30 C ATOM 594 CD1 PHE A 42 5.674 -16.098 5.460 1.00 23.40 C ATOM 595 CD2 PHE A 42 5.787 -13.867 6.294 1.00 64.31 C ATOM 596 CE1 PHE A 42 4.967 -15.655 4.359 1.00 54.23 C ATOM 597 CE2 PHE A 42 5.080 -13.418 5.195 1.00 33.01 C ATOM 598 CZ PHE A 42 4.670 -14.313 4.226 1.00 51.43 C ATOM 0 H PHE A 42 6.717 -13.589 9.015 1.00 51.12 H new ATOM 0 HA PHE A 42 5.077 -15.981 8.799 1.00 34.51 H new ATOM 0 HB2 PHE A 42 7.784 -15.125 7.720 1.00 62.04 H new ATOM 0 HB3 PHE A 42 7.143 -16.738 7.477 1.00 62.04 H new ATOM 0 HD1 PHE A 42 5.904 -17.149 5.559 1.00 23.40 H new ATOM 0 HD2 PHE A 42 6.105 -13.163 7.048 1.00 64.31 H new ATOM 0 HE1 PHE A 42 4.647 -16.357 3.603 1.00 54.23 H new ATOM 0 HE2 PHE A 42 4.848 -12.368 5.094 1.00 33.01 H new ATOM 0 HZ PHE A 42 4.118 -13.964 3.366 1.00 51.43 H new ATOM 608 N GLY A 43 8.017 -16.054 10.333 1.00 62.44 N ATOM 609 CA GLY A 43 8.767 -16.769 11.349 1.00 71.31 C ATOM 610 C GLY A 43 9.894 -17.597 10.763 1.00 11.23 C ATOM 611 O GLY A 43 9.747 -18.802 10.558 1.00 2.13 O ATOM 0 H GLY A 43 8.520 -15.284 9.891 1.00 62.44 H new ATOM 0 HA2 GLY A 43 9.178 -16.055 12.063 1.00 71.31 H new ATOM 0 HA3 GLY A 43 8.092 -17.421 11.903 1.00 71.31 H new ATOM 615 N PHE A 44 11.022 -16.949 10.492 1.00 70.14 N ATOM 616 CA PHE A 44 12.178 -17.633 9.923 1.00 10.52 C ATOM 617 C PHE A 44 13.236 -17.893 10.992 1.00 53.32 C ATOM 618 O PHE A 44 13.815 -16.959 11.546 1.00 72.14 O ATOM 619 CB PHE A 44 12.779 -16.804 8.786 1.00 11.31 C ATOM 620 CG PHE A 44 11.982 -16.863 7.515 1.00 75.54 C ATOM 621 CD1 PHE A 44 12.125 -17.929 6.641 1.00 42.14 C ATOM 622 CD2 PHE A 44 11.089 -15.854 7.193 1.00 13.21 C ATOM 623 CE1 PHE A 44 11.393 -17.987 5.470 1.00 72.32 C ATOM 624 CE2 PHE A 44 10.353 -15.907 6.024 1.00 3.12 C ATOM 625 CZ PHE A 44 10.506 -16.974 5.161 1.00 64.21 C ATOM 0 H PHE A 44 11.161 -15.952 10.657 1.00 70.14 H new ATOM 0 HA PHE A 44 11.843 -18.592 9.527 1.00 10.52 H new ATOM 0 HB2 PHE A 44 12.859 -15.766 9.107 1.00 11.31 H new ATOM 0 HB3 PHE A 44 13.792 -17.155 8.587 1.00 11.31 H new ATOM 0 HD1 PHE A 44 12.817 -18.724 6.878 1.00 42.14 H new ATOM 0 HD2 PHE A 44 10.966 -15.016 7.863 1.00 13.21 H new ATOM 0 HE1 PHE A 44 11.514 -18.823 4.797 1.00 72.32 H new ATOM 0 HE2 PHE A 44 9.659 -15.115 5.786 1.00 3.12 H new ATOM 0 HZ PHE A 44 9.933 -17.017 4.246 1.00 64.21 H new TER 635 PHE A 44