USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 182 LYS NZ :NH3+ 178:sc= -3.5! (180deg=-3.67!) USER MOD Single : A 183 ASN : amide:sc= -0.0246 K(o=-0.025,f=-1.9!) USER MOD Single : A 185 MET CE :methyl -148:sc= -1.85 (180deg=-5.14!) USER MOD Single : A 186 THR OG1 : rot 73:sc= 0.181 USER MOD Single : A 188 THR OG1 : rot 172:sc= -0.838! USER MOD Single : A 192 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : B 182 LYS NZ :NH3+ 178:sc= -3.2! (180deg=-3.35!) USER MOD Single : B 183 ASN : amide:sc= -0.0483 K(o=-0.048,f=-2.1!) USER MOD Single : B 185 MET CE :methyl -147:sc= -2.4 (180deg=-5.62!) USER MOD Single : B 186 THR OG1 : rot 73:sc= 0.187 USER MOD Single : B 188 THR OG1 : rot 129:sc= -1.1! USER MOD Single : B 192 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : B 193 ASN : amide:sc= -7.59! C(o=-7.6!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.858 140.039 23.785 1.00 0.00 N ATOM 72 CA GLU A 180 114.182 138.742 24.368 1.00 0.00 C ATOM 73 C GLU A 180 112.910 137.952 24.658 1.00 0.00 C ATOM 74 O GLU A 180 112.874 136.732 24.490 1.00 0.00 O ATOM 75 CB GLU A 180 114.974 138.933 25.663 1.00 0.00 C ATOM 76 CG GLU A 180 115.550 137.589 26.112 1.00 0.00 C ATOM 77 CD GLU A 180 114.444 136.718 26.698 1.00 0.00 C ATOM 78 OE1 GLU A 180 113.448 137.272 27.133 1.00 0.00 O ATOM 79 OE2 GLU A 180 114.608 135.509 26.702 1.00 0.00 O ATOM 0 HA GLU A 180 114.787 138.185 23.653 1.00 0.00 H new ATOM 0 HB2 GLU A 180 115.779 139.652 25.507 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.328 139.342 26.440 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.014 137.082 25.266 1.00 0.00 H new ATOM 0 HG3 GLU A 180 116.331 137.749 26.855 1.00 0.00 H new ATOM 86 N VAL A 181 111.868 138.657 25.089 1.00 0.00 N ATOM 87 CA VAL A 181 110.604 138.004 25.416 1.00 0.00 C ATOM 88 C VAL A 181 110.132 137.151 24.240 1.00 0.00 C ATOM 89 O VAL A 181 109.756 135.990 24.421 1.00 0.00 O ATOM 90 CB VAL A 181 109.543 139.061 25.736 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.195 138.378 25.968 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.955 139.827 26.994 1.00 0.00 C ATOM 0 H VAL A 181 111.872 139.669 25.219 1.00 0.00 H new ATOM 0 HA VAL A 181 110.754 137.363 26.285 1.00 0.00 H new ATOM 0 HB VAL A 181 109.455 139.755 24.900 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.440 139.131 26.196 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.904 137.833 25.070 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.278 137.683 26.804 1.00 0.00 H new ATOM 0 HG21 VAL A 181 109.202 140.580 27.224 1.00 0.00 H new ATOM 0 HG22 VAL A 181 110.042 139.133 27.830 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.915 140.314 26.825 1.00 0.00 H new ATOM 102 N LYS A 182 110.153 137.727 23.045 1.00 0.00 N ATOM 103 CA LYS A 182 109.745 137.003 21.850 1.00 0.00 C ATOM 104 C LYS A 182 110.693 135.837 21.578 1.00 0.00 C ATOM 105 O LYS A 182 110.262 134.746 21.201 1.00 0.00 O ATOM 106 CB LYS A 182 109.727 137.944 20.645 1.00 0.00 C ATOM 107 CG LYS A 182 109.437 137.143 19.373 1.00 0.00 C ATOM 108 CD LYS A 182 110.744 136.895 18.613 1.00 0.00 C ATOM 109 CE LYS A 182 111.040 138.091 17.705 1.00 0.00 C ATOM 110 NZ LYS A 182 110.635 139.350 18.391 1.00 0.00 N ATOM 0 H LYS A 182 110.447 138.689 22.878 1.00 0.00 H new ATOM 0 HA LYS A 182 108.742 136.609 22.014 1.00 0.00 H new ATOM 0 HB2 LYS A 182 108.968 138.714 20.783 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.686 138.454 20.555 1.00 0.00 H new ATOM 0 HG2 LYS A 182 108.967 136.193 19.628 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.735 137.686 18.741 1.00 0.00 H new ATOM 0 HD2 LYS A 182 111.564 136.747 19.316 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.665 135.984 18.019 1.00 0.00 H new ATOM 0 HE2 LYS A 182 112.102 138.122 17.462 1.00 0.00 H new ATOM 0 HE3 LYS A 182 110.501 137.988 16.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 110.868 140.164 17.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 109.611 139.333 18.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 111.144 139.432 19.294 1.00 0.00 H new ATOM 124 N ASN A 183 111.988 136.081 21.769 1.00 0.00 N ATOM 125 CA ASN A 183 112.987 135.043 21.531 1.00 0.00 C ATOM 126 C ASN A 183 112.706 133.823 22.406 1.00 0.00 C ATOM 127 O ASN A 183 112.692 132.691 21.916 1.00 0.00 O ATOM 128 CB ASN A 183 114.381 135.587 21.858 1.00 0.00 C ATOM 129 CG ASN A 183 114.799 136.608 20.804 1.00 0.00 C ATOM 130 OD1 ASN A 183 114.235 136.640 19.712 1.00 0.00 O ATOM 131 ND2 ASN A 183 115.761 137.449 21.071 1.00 0.00 N ATOM 0 H ASN A 183 112.366 136.975 22.083 1.00 0.00 H new ATOM 0 HA ASN A 183 112.941 134.748 20.483 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.378 136.050 22.845 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.101 134.770 21.891 1.00 0.00 H new ATOM 0 HD21 ASN A 183 116.047 138.135 20.373 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.227 137.420 21.978 1.00 0.00 H new ATOM 138 N TRP A 184 112.472 134.058 23.690 1.00 0.00 N ATOM 139 CA TRP A 184 112.162 132.971 24.612 1.00 0.00 C ATOM 140 C TRP A 184 110.793 132.371 24.296 1.00 0.00 C ATOM 141 O TRP A 184 110.640 131.155 24.226 1.00 0.00 O ATOM 142 CB TRP A 184 112.169 133.487 26.050 1.00 0.00 C ATOM 143 CG TRP A 184 111.515 132.487 26.950 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.151 131.506 27.621 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.098 132.349 27.270 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.225 130.778 28.344 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.944 131.257 28.158 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.947 133.058 26.885 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.691 130.883 28.644 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.684 132.683 27.371 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.558 131.597 28.252 1.00 0.00 C ATOM 0 H TRP A 184 112.490 134.985 24.116 1.00 0.00 H new ATOM 0 HA TRP A 184 112.922 132.198 24.497 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.193 133.668 26.376 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.643 134.440 26.107 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.214 131.319 27.597 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.459 129.985 28.941 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.035 133.897 26.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.598 130.046 29.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.806 133.232 27.066 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.585 131.315 28.626 1.00 0.00 H new ATOM 162 N MET A 185 109.806 133.242 24.094 1.00 0.00 N ATOM 163 CA MET A 185 108.451 132.780 23.826 1.00 0.00 C ATOM 164 C MET A 185 108.434 131.851 22.616 1.00 0.00 C ATOM 165 O MET A 185 107.833 130.778 22.659 1.00 0.00 O ATOM 166 CB MET A 185 107.542 133.986 23.545 1.00 0.00 C ATOM 167 CG MET A 185 106.089 133.518 23.445 1.00 0.00 C ATOM 168 SD MET A 185 104.992 134.958 23.422 1.00 0.00 S ATOM 169 CE MET A 185 105.311 135.510 25.117 1.00 0.00 C ATOM 0 H MET A 185 109.918 134.256 24.111 1.00 0.00 H new ATOM 0 HA MET A 185 108.090 132.236 24.699 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.643 134.724 24.340 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.843 134.473 22.618 1.00 0.00 H new ATOM 0 HG2 MET A 185 105.948 132.925 22.541 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.844 132.874 24.290 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.413 135.976 25.523 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.585 134.654 25.733 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.127 136.233 25.117 1.00 0.00 H new ATOM 179 N THR A 186 109.105 132.262 21.545 1.00 0.00 N ATOM 180 CA THR A 186 109.133 131.463 20.332 1.00 0.00 C ATOM 181 C THR A 186 110.062 130.268 20.476 1.00 0.00 C ATOM 182 O THR A 186 109.645 129.124 20.318 1.00 0.00 O ATOM 183 CB THR A 186 109.604 132.330 19.151 1.00 0.00 C ATOM 184 OG1 THR A 186 108.717 133.426 18.985 1.00 0.00 O ATOM 185 CG2 THR A 186 109.627 131.491 17.872 1.00 0.00 C ATOM 0 H THR A 186 109.631 133.135 21.495 1.00 0.00 H new ATOM 0 HA THR A 186 108.123 131.095 20.150 1.00 0.00 H new ATOM 0 HB THR A 186 110.608 132.703 19.354 1.00 0.00 H new ATOM 0 HG1 THR A 186 108.853 134.069 19.712 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.961 132.108 17.038 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.311 130.652 17.999 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.625 131.114 17.666 1.00 0.00 H new ATOM 193 N GLU A 187 111.324 130.542 20.800 1.00 0.00 N ATOM 194 CA GLU A 187 112.309 129.480 20.911 1.00 0.00 C ATOM 195 C GLU A 187 111.901 128.458 21.959 1.00 0.00 C ATOM 196 O GLU A 187 111.908 127.253 21.702 1.00 0.00 O ATOM 197 CB GLU A 187 113.675 130.077 21.288 1.00 0.00 C ATOM 198 CG GLU A 187 114.727 128.968 21.332 1.00 0.00 C ATOM 199 CD GLU A 187 116.097 129.560 21.641 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.167 130.757 21.868 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.059 128.808 21.646 1.00 0.00 O ATOM 0 H GLU A 187 111.681 131.479 20.987 1.00 0.00 H new ATOM 0 HA GLU A 187 112.374 128.978 19.946 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.964 130.837 20.562 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.612 130.571 22.258 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.460 128.232 22.091 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.755 128.444 20.376 1.00 0.00 H new ATOM 208 N THR A 188 111.533 128.948 23.141 1.00 0.00 N ATOM 209 CA THR A 188 111.172 128.058 24.233 1.00 0.00 C ATOM 210 C THR A 188 109.935 127.241 23.891 1.00 0.00 C ATOM 211 O THR A 188 109.937 126.013 24.002 1.00 0.00 O ATOM 212 CB THR A 188 110.898 128.883 25.502 1.00 0.00 C ATOM 213 OG1 THR A 188 111.952 129.816 25.693 1.00 0.00 O ATOM 214 CG2 THR A 188 110.818 127.950 26.713 1.00 0.00 C ATOM 0 H THR A 188 111.478 129.942 23.362 1.00 0.00 H new ATOM 0 HA THR A 188 112.004 127.374 24.402 1.00 0.00 H new ATOM 0 HB THR A 188 109.953 129.415 25.393 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.717 130.431 26.419 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.624 128.536 27.611 1.00 0.00 H new ATOM 0 HG22 THR A 188 110.011 127.232 26.566 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.762 127.417 26.825 1.00 0.00 H new ATOM 222 N LEU A 189 108.881 127.926 23.459 1.00 0.00 N ATOM 223 CA LEU A 189 107.625 127.255 23.135 1.00 0.00 C ATOM 224 C LEU A 189 107.765 126.438 21.859 1.00 0.00 C ATOM 225 O LEU A 189 107.177 125.364 21.728 1.00 0.00 O ATOM 226 CB LEU A 189 106.513 128.291 22.967 1.00 0.00 C ATOM 227 CG LEU A 189 106.371 129.103 24.258 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.291 130.174 24.066 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.967 128.175 25.405 1.00 0.00 C ATOM 0 H LEU A 189 108.870 128.937 23.326 1.00 0.00 H new ATOM 0 HA LEU A 189 107.372 126.580 23.953 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.742 128.953 22.132 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.572 127.795 22.732 1.00 0.00 H new ATOM 0 HG LEU A 189 107.322 129.579 24.495 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.187 130.754 24.983 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.576 130.836 23.248 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.341 129.695 23.830 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.866 128.754 26.323 1.00 0.00 H new ATOM 0 HD22 LEU A 189 105.015 127.699 25.170 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.731 127.410 25.541 1.00 0.00 H new ATOM 241 N LEU A 190 108.550 126.955 20.917 1.00 0.00 N ATOM 242 CA LEU A 190 108.762 126.261 19.650 1.00 0.00 C ATOM 243 C LEU A 190 109.300 124.856 19.901 1.00 0.00 C ATOM 244 O LEU A 190 108.833 123.887 19.298 1.00 0.00 O ATOM 245 CB LEU A 190 109.753 127.046 18.788 1.00 0.00 C ATOM 246 CG LEU A 190 110.093 126.234 17.536 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.813 125.942 16.751 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.056 127.037 16.657 1.00 0.00 C ATOM 0 H LEU A 190 109.045 127.842 21.005 1.00 0.00 H new ATOM 0 HA LEU A 190 107.809 126.186 19.127 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.324 128.008 18.506 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.659 127.256 19.356 1.00 0.00 H new ATOM 0 HG LEU A 190 110.561 125.294 17.829 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.057 125.364 15.860 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.125 125.373 17.376 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.344 126.881 16.457 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.300 126.461 15.764 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.586 127.976 16.366 1.00 0.00 H new ATOM 0 HD23 LEU A 190 111.969 127.246 17.215 1.00 0.00 H new ATOM 260 N VAL A 191 110.291 124.753 20.778 1.00 0.00 N ATOM 261 CA VAL A 191 110.878 123.457 21.105 1.00 0.00 C ATOM 262 C VAL A 191 109.870 122.586 21.850 1.00 0.00 C ATOM 263 O VAL A 191 109.752 121.389 21.582 1.00 0.00 O ATOM 264 CB VAL A 191 112.126 123.651 21.967 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.635 122.290 22.444 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.212 124.341 21.140 1.00 0.00 C ATOM 0 H VAL A 191 110.703 125.544 21.273 1.00 0.00 H new ATOM 0 HA VAL A 191 111.154 122.959 20.176 1.00 0.00 H new ATOM 0 HB VAL A 191 111.879 124.268 22.831 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.525 122.429 23.058 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.861 121.798 23.033 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.883 121.672 21.581 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.103 124.480 21.753 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.459 123.724 20.276 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.850 125.311 20.801 1.00 0.00 H new ATOM 276 N GLN A 192 109.152 123.193 22.790 1.00 0.00 N ATOM 277 CA GLN A 192 108.161 122.461 23.571 1.00 0.00 C ATOM 278 C GLN A 192 107.067 121.908 22.665 1.00 0.00 C ATOM 279 O GLN A 192 106.626 120.769 22.829 1.00 0.00 O ATOM 280 CB GLN A 192 107.539 123.383 24.621 1.00 0.00 C ATOM 281 CG GLN A 192 106.587 122.579 25.508 1.00 0.00 C ATOM 282 CD GLN A 192 105.993 123.480 26.585 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.305 124.669 26.643 1.00 0.00 O ATOM 284 NE2 GLN A 192 105.149 122.981 27.447 1.00 0.00 N ATOM 0 H GLN A 192 109.236 124.181 23.028 1.00 0.00 H new ATOM 0 HA GLN A 192 108.660 121.629 24.068 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.321 123.839 25.228 1.00 0.00 H new ATOM 0 HB3 GLN A 192 107.000 124.195 24.133 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.790 122.147 24.903 1.00 0.00 H new ATOM 0 HG3 GLN A 192 107.121 121.749 25.970 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.892 121.995 27.397 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.747 123.577 28.170 1.00 0.00 H new ATOM 378 N GLU B 180 111.117 142.123 32.511 1.00 0.00 N ATOM 379 CA GLU B 180 109.776 142.102 31.938 1.00 0.00 C ATOM 380 C GLU B 180 109.333 140.670 31.662 1.00 0.00 C ATOM 381 O GLU B 180 108.166 140.323 31.853 1.00 0.00 O ATOM 382 CB GLU B 180 109.753 142.905 30.635 1.00 0.00 C ATOM 383 CG GLU B 180 108.304 143.125 30.197 1.00 0.00 C ATOM 384 CD GLU B 180 107.736 141.841 29.605 1.00 0.00 C ATOM 385 OE1 GLU B 180 108.521 141.019 29.159 1.00 0.00 O ATOM 386 OE2 GLU B 180 106.525 141.695 29.608 1.00 0.00 O ATOM 0 HA GLU B 180 109.088 142.551 32.655 1.00 0.00 H new ATOM 0 HB2 GLU B 180 110.251 143.864 30.778 1.00 0.00 H new ATOM 0 HB3 GLU B 180 110.302 142.373 29.858 1.00 0.00 H new ATOM 0 HG2 GLU B 180 107.702 143.439 31.049 1.00 0.00 H new ATOM 0 HG3 GLU B 180 108.256 143.927 29.460 1.00 0.00 H new ATOM 393 N VAL B 181 110.274 139.840 31.220 1.00 0.00 N ATOM 394 CA VAL B 181 109.961 138.448 30.908 1.00 0.00 C ATOM 395 C VAL B 181 109.255 137.788 32.090 1.00 0.00 C ATOM 396 O VAL B 181 108.230 137.126 31.916 1.00 0.00 O ATOM 397 CB VAL B 181 111.253 137.687 30.594 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.931 136.206 30.381 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.886 138.261 29.327 1.00 0.00 C ATOM 0 H VAL B 181 111.248 140.102 31.071 1.00 0.00 H new ATOM 0 HA VAL B 181 109.301 138.421 30.041 1.00 0.00 H new ATOM 0 HB VAL B 181 111.950 137.791 31.426 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.849 135.663 30.157 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.479 135.798 31.285 1.00 0.00 H new ATOM 0 HG13 VAL B 181 110.235 136.101 29.548 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.805 137.720 29.103 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.191 138.157 28.494 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.114 139.316 29.480 1.00 0.00 H new ATOM 409 N LYS B 182 109.806 137.970 33.284 1.00 0.00 N ATOM 410 CA LYS B 182 109.209 137.402 34.483 1.00 0.00 C ATOM 411 C LYS B 182 107.842 138.028 34.755 1.00 0.00 C ATOM 412 O LYS B 182 106.895 137.340 35.134 1.00 0.00 O ATOM 413 CB LYS B 182 110.126 137.631 35.686 1.00 0.00 C ATOM 414 CG LYS B 182 109.427 137.161 36.963 1.00 0.00 C ATOM 415 CD LYS B 182 108.861 138.370 37.714 1.00 0.00 C ATOM 416 CE LYS B 182 109.939 138.952 38.630 1.00 0.00 C ATOM 417 NZ LYS B 182 111.266 138.869 37.954 1.00 0.00 N ATOM 0 H LYS B 182 110.660 138.503 33.446 1.00 0.00 H new ATOM 0 HA LYS B 182 109.079 136.331 34.325 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.062 137.088 35.551 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.379 138.688 35.766 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.625 136.466 36.716 1.00 0.00 H new ATOM 0 HG3 LYS B 182 110.131 136.623 37.598 1.00 0.00 H new ATOM 0 HD2 LYS B 182 108.524 139.126 37.005 1.00 0.00 H new ATOM 0 HD3 LYS B 182 107.992 138.073 38.301 1.00 0.00 H new ATOM 0 HE2 LYS B 182 109.706 139.989 38.870 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.964 138.405 39.572 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 111.993 139.296 38.563 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 111.504 137.872 37.777 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 111.228 139.381 37.050 1.00 0.00 H new ATOM 431 N ASN B 183 107.754 139.343 34.558 1.00 0.00 N ATOM 432 CA ASN B 183 106.501 140.052 34.800 1.00 0.00 C ATOM 433 C ASN B 183 105.385 139.474 33.934 1.00 0.00 C ATOM 434 O ASN B 183 104.294 139.182 34.429 1.00 0.00 O ATOM 435 CB ASN B 183 106.678 141.538 34.473 1.00 0.00 C ATOM 436 CG ASN B 183 107.568 142.198 35.520 1.00 0.00 C ATOM 437 OD1 ASN B 183 107.740 141.663 36.615 1.00 0.00 O ATOM 438 ND2 ASN B 183 108.145 143.336 35.249 1.00 0.00 N ATOM 0 H ASN B 183 108.523 139.930 34.236 1.00 0.00 H new ATOM 0 HA ASN B 183 106.232 139.935 35.850 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.121 141.651 33.483 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.706 142.031 34.446 1.00 0.00 H new ATOM 0 HD21 ASN B 183 108.740 143.785 35.945 1.00 0.00 H new ATOM 0 HD22 ASN B 183 108.001 143.777 34.341 1.00 0.00 H new ATOM 445 N TRP B 184 105.665 139.303 32.649 1.00 0.00 N ATOM 446 CA TRP B 184 104.687 138.727 31.734 1.00 0.00 C ATOM 447 C TRP B 184 104.448 137.254 32.054 1.00 0.00 C ATOM 448 O TRP B 184 103.308 136.799 32.113 1.00 0.00 O ATOM 449 CB TRP B 184 105.178 138.862 30.292 1.00 0.00 C ATOM 450 CG TRP B 184 104.372 137.972 29.398 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.262 138.334 28.729 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.595 136.564 29.087 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.788 137.252 28.012 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.577 136.134 28.204 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.573 135.631 29.475 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.530 134.824 27.724 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.527 134.312 28.997 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.508 133.910 28.121 1.00 0.00 C ATOM 0 H TRP B 184 106.555 139.553 32.218 1.00 0.00 H new ATOM 0 HA TRP B 184 103.748 139.268 31.853 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.091 139.898 29.964 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.233 138.596 30.231 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.812 139.316 28.749 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.960 137.276 27.416 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.365 135.931 30.145 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.743 134.520 27.050 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.281 133.603 29.306 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.480 132.895 27.754 1.00 0.00 H new ATOM 469 N MET B 185 105.538 136.517 32.263 1.00 0.00 N ATOM 470 CA MET B 185 105.432 135.090 32.537 1.00 0.00 C ATOM 471 C MET B 185 104.545 134.843 33.753 1.00 0.00 C ATOM 472 O MET B 185 103.663 133.985 33.723 1.00 0.00 O ATOM 473 CB MET B 185 106.826 134.509 32.799 1.00 0.00 C ATOM 474 CG MET B 185 106.730 132.988 32.923 1.00 0.00 C ATOM 475 SD MET B 185 108.396 132.280 32.963 1.00 0.00 S ATOM 476 CE MET B 185 108.857 132.699 31.263 1.00 0.00 C ATOM 0 H MET B 185 106.491 136.880 32.248 1.00 0.00 H new ATOM 0 HA MET B 185 104.987 134.603 31.670 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.502 134.776 31.986 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.243 134.933 33.712 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.187 132.720 33.829 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.169 132.578 32.083 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.517 131.929 30.865 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.960 132.762 30.648 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.372 133.659 31.252 1.00 0.00 H new ATOM 486 N THR B 186 104.781 135.603 34.819 1.00 0.00 N ATOM 487 CA THR B 186 104.007 135.435 36.036 1.00 0.00 C ATOM 488 C THR B 186 102.616 136.036 35.896 1.00 0.00 C ATOM 489 O THR B 186 101.613 135.345 36.053 1.00 0.00 O ATOM 490 CB THR B 186 104.734 136.118 37.210 1.00 0.00 C ATOM 491 OG1 THR B 186 106.021 135.538 37.368 1.00 0.00 O ATOM 492 CG2 THR B 186 103.926 135.928 38.495 1.00 0.00 C ATOM 0 H THR B 186 105.494 136.331 34.861 1.00 0.00 H new ATOM 0 HA THR B 186 103.905 134.366 36.224 1.00 0.00 H new ATOM 0 HB THR B 186 104.837 137.183 37.003 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.607 135.839 36.642 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.442 136.412 39.324 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.938 136.373 38.373 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.821 134.864 38.705 1.00 0.00 H new ATOM 500 N GLU B 187 102.564 137.327 35.573 1.00 0.00 N ATOM 501 CA GLU B 187 101.288 138.012 35.465 1.00 0.00 C ATOM 502 C GLU B 187 100.395 137.353 34.427 1.00 0.00 C ATOM 503 O GLU B 187 99.229 137.056 34.695 1.00 0.00 O ATOM 504 CB GLU B 187 101.522 139.482 35.072 1.00 0.00 C ATOM 505 CG GLU B 187 100.185 140.225 35.042 1.00 0.00 C ATOM 506 CD GLU B 187 100.416 141.701 34.734 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.559 142.070 34.521 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.446 142.441 34.719 1.00 0.00 O ATOM 0 H GLU B 187 103.381 137.908 35.385 1.00 0.00 H new ATOM 0 HA GLU B 187 100.791 137.957 36.434 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.197 139.956 35.784 1.00 0.00 H new ATOM 0 HB3 GLU B 187 102.001 139.536 34.094 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.532 139.785 34.288 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.679 140.120 36.002 1.00 0.00 H new ATOM 515 N THR B 188 100.953 137.112 33.243 1.00 0.00 N ATOM 516 CA THR B 188 100.173 136.535 32.159 1.00 0.00 C ATOM 517 C THR B 188 99.696 135.135 32.512 1.00 0.00 C ATOM 518 O THR B 188 98.508 134.828 32.410 1.00 0.00 O ATOM 519 CB THR B 188 101.030 136.471 30.884 1.00 0.00 C ATOM 520 OG1 THR B 188 101.687 137.718 30.695 1.00 0.00 O ATOM 521 CG2 THR B 188 100.134 136.181 29.678 1.00 0.00 C ATOM 0 H THR B 188 101.928 137.305 33.015 1.00 0.00 H new ATOM 0 HA THR B 188 99.301 137.168 31.993 1.00 0.00 H new ATOM 0 HB THR B 188 101.771 135.678 30.984 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.646 137.566 30.561 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.743 136.136 28.775 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.627 135.227 29.822 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.393 136.974 29.577 1.00 0.00 H new ATOM 529 N LEU B 189 100.628 134.288 32.939 1.00 0.00 N ATOM 530 CA LEU B 189 100.297 132.907 33.274 1.00 0.00 C ATOM 531 C LEU B 189 99.483 132.844 34.560 1.00 0.00 C ATOM 532 O LEU B 189 98.607 131.994 34.711 1.00 0.00 O ATOM 533 CB LEU B 189 101.580 132.089 33.434 1.00 0.00 C ATOM 534 CG LEU B 189 102.393 132.156 32.137 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.696 131.371 32.318 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.583 131.540 30.994 1.00 0.00 C ATOM 0 H LEU B 189 101.611 134.531 33.061 1.00 0.00 H new ATOM 0 HA LEU B 189 99.699 132.490 32.464 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.169 132.476 34.266 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.337 131.053 33.670 1.00 0.00 H new ATOM 0 HG LEU B 189 102.620 133.196 31.901 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.278 131.415 31.398 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.273 131.807 33.134 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.465 130.332 32.551 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.161 131.588 30.071 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.357 130.499 31.228 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.653 132.094 30.868 1.00 0.00 H new ATOM 548 N LEU B 190 99.782 133.753 35.484 1.00 0.00 N ATOM 549 CA LEU B 190 99.068 133.794 36.758 1.00 0.00 C ATOM 550 C LEU B 190 97.571 133.962 36.520 1.00 0.00 C ATOM 551 O LEU B 190 96.755 133.273 37.135 1.00 0.00 O ATOM 552 CB LEU B 190 99.589 134.952 37.609 1.00 0.00 C ATOM 553 CG LEU B 190 98.727 135.090 38.865 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.762 133.781 39.657 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.273 136.226 39.734 1.00 0.00 C ATOM 0 H LEU B 190 100.505 134.464 35.377 1.00 0.00 H new ATOM 0 HA LEU B 190 99.238 132.855 37.285 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.628 134.775 37.886 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.565 135.878 37.035 1.00 0.00 H new ATOM 0 HG LEU B 190 97.699 135.312 38.577 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.147 133.881 40.552 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.374 132.971 39.039 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.789 133.558 39.945 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.660 136.326 40.630 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.301 136.003 40.021 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.248 137.159 39.171 1.00 0.00 H new ATOM 567 N VAL B 191 97.216 134.891 35.639 1.00 0.00 N ATOM 568 CA VAL B 191 95.814 135.133 35.323 1.00 0.00 C ATOM 569 C VAL B 191 95.216 133.934 34.588 1.00 0.00 C ATOM 570 O VAL B 191 94.091 133.519 34.869 1.00 0.00 O ATOM 571 CB VAL B 191 95.682 136.384 34.454 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.232 136.535 33.990 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.087 137.613 35.271 1.00 0.00 C ATOM 0 H VAL B 191 97.875 135.485 35.135 1.00 0.00 H new ATOM 0 HA VAL B 191 95.271 135.281 36.256 1.00 0.00 H new ATOM 0 HB VAL B 191 96.332 136.293 33.584 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.139 137.427 33.371 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.942 135.659 33.410 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.580 136.627 34.858 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.994 138.507 34.654 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.436 137.703 36.140 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.120 137.506 35.601 1.00 0.00 H new ATOM 583 N GLN B 192 95.976 133.388 33.645 1.00 0.00 N ATOM 584 CA GLN B 192 95.509 132.241 32.874 1.00 0.00 C ATOM 585 C GLN B 192 95.251 131.050 33.789 1.00 0.00 C ATOM 586 O GLN B 192 94.254 130.340 33.637 1.00 0.00 O ATOM 587 CB GLN B 192 96.553 131.860 31.822 1.00 0.00 C ATOM 588 CG GLN B 192 96.007 130.731 30.945 1.00 0.00 C ATOM 589 CD GLN B 192 97.011 130.389 29.849 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.081 130.993 29.776 1.00 0.00 O ATOM 591 NE2 GLN B 192 96.728 129.452 28.986 1.00 0.00 N ATOM 0 H GLN B 192 96.909 133.717 33.397 1.00 0.00 H new ATOM 0 HA GLN B 192 94.577 132.514 32.380 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.798 132.726 31.207 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.476 131.543 32.308 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.808 129.850 31.555 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.059 131.032 30.500 1.00 0.00 H new ATOM 0 HE21 GLN B 192 95.841 128.953 29.048 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.394 129.219 28.249 1.00 0.00 H new ATOM 600 N ASN B 193 96.153 130.834 34.742 1.00 0.00 N ATOM 601 CA ASN B 193 96.013 129.720 35.675 1.00 0.00 C ATOM 602 C ASN B 193 95.268 130.164 36.930 1.00 0.00 C ATOM 603 O ASN B 193 95.675 129.764 38.008 1.00 0.00 O ATOM 604 CB ASN B 193 97.394 129.187 36.061 1.00 0.00 C ATOM 605 CG ASN B 193 98.217 130.292 36.713 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.673 131.126 37.438 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.503 130.349 36.499 1.00 0.00 N ATOM 0 H ASN B 193 96.982 131.410 34.888 1.00 0.00 H new ATOM 0 HA ASN B 193 95.442 128.930 35.187 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.290 128.347 36.748 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.909 128.813 35.176 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.060 131.085 36.933 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.951 129.657 35.898 1.00 0.00 H new