USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 ASN : amide:sc= -0.0178 X(o=-0.018,f=-0.16) USER MOD Single : A 185 MET CE :methyl -150:sc= -1.88 (180deg=-4.9!) USER MOD Single : A 186 THR OG1 : rot -88:sc= 0.962 USER MOD Single : A 188 THR OG1 : rot -86:sc= 0.178! USER MOD Single : A 192 GLN : amide:sc= -3.6! C(o=-3.6!,f=-3.3!) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= -0.0168 X(o=-0.017,f=-0.099) USER MOD Single : B 185 MET CE :methyl -146:sc= -2.26 (180deg=-5.3!) USER MOD Single : B 186 THR OG1 : rot -97:sc= 1.04 USER MOD Single : B 188 THR OG1 : rot -87:sc= 0.169! USER MOD Single : B 192 GLN : amide:sc= -3.57! C(o=-3.6!,f=-3.2!) USER MOD Single : B 193 ASN : amide:sc= -2.89! C(o=-2.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.221 140.421 23.024 1.00 0.00 N ATOM 72 CA GLU A 180 113.658 139.593 24.142 1.00 0.00 C ATOM 73 C GLU A 180 112.626 138.513 24.447 1.00 0.00 C ATOM 74 O GLU A 180 112.886 137.322 24.264 1.00 0.00 O ATOM 75 CB GLU A 180 113.871 140.463 25.383 1.00 0.00 C ATOM 76 CG GLU A 180 115.124 141.321 25.197 1.00 0.00 C ATOM 77 CD GLU A 180 115.224 142.346 26.321 1.00 0.00 C ATOM 78 OE1 GLU A 180 114.237 142.538 27.012 1.00 0.00 O ATOM 79 OE2 GLU A 180 116.287 142.925 26.475 1.00 0.00 O ATOM 0 HA GLU A 180 114.597 139.113 23.868 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.002 141.100 25.547 1.00 0.00 H new ATOM 0 HB3 GLU A 180 113.976 139.834 26.267 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.011 140.688 25.191 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.088 141.828 24.233 1.00 0.00 H new ATOM 86 N VAL A 181 111.453 138.935 24.908 1.00 0.00 N ATOM 87 CA VAL A 181 110.388 137.993 25.234 1.00 0.00 C ATOM 88 C VAL A 181 110.050 137.130 24.023 1.00 0.00 C ATOM 89 O VAL A 181 109.681 135.963 24.165 1.00 0.00 O ATOM 90 CB VAL A 181 109.140 138.753 25.686 1.00 0.00 C ATOM 91 CG1 VAL A 181 109.380 139.349 27.074 1.00 0.00 C ATOM 92 CG2 VAL A 181 108.843 139.880 24.692 1.00 0.00 C ATOM 0 H VAL A 181 111.217 139.915 25.063 1.00 0.00 H new ATOM 0 HA VAL A 181 110.732 137.348 26.042 1.00 0.00 H new ATOM 0 HB VAL A 181 108.292 138.069 25.726 1.00 0.00 H new ATOM 0 HG11 VAL A 181 108.491 139.891 27.396 1.00 0.00 H new ATOM 0 HG12 VAL A 181 109.593 138.548 27.782 1.00 0.00 H new ATOM 0 HG13 VAL A 181 110.227 140.034 27.034 1.00 0.00 H new ATOM 0 HG21 VAL A 181 107.954 140.423 25.012 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.691 140.564 24.653 1.00 0.00 H new ATOM 0 HG23 VAL A 181 108.673 139.457 23.702 1.00 0.00 H new ATOM 102 N LYS A 182 110.179 137.709 22.834 1.00 0.00 N ATOM 103 CA LYS A 182 109.889 136.980 21.605 1.00 0.00 C ATOM 104 C LYS A 182 110.875 135.829 21.422 1.00 0.00 C ATOM 105 O LYS A 182 110.493 134.730 21.018 1.00 0.00 O ATOM 106 CB LYS A 182 109.973 137.924 20.405 1.00 0.00 C ATOM 107 CG LYS A 182 109.580 137.171 19.133 1.00 0.00 C ATOM 108 CD LYS A 182 109.638 138.123 17.937 1.00 0.00 C ATOM 109 CE LYS A 182 109.272 137.363 16.661 1.00 0.00 C ATOM 110 NZ LYS A 182 109.342 138.288 15.494 1.00 0.00 N ATOM 0 H LYS A 182 110.480 138.674 22.696 1.00 0.00 H new ATOM 0 HA LYS A 182 108.880 136.573 21.674 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.312 138.778 20.554 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.985 138.318 20.309 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.253 136.329 18.974 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.575 136.761 19.236 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.950 138.955 18.087 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.637 138.548 17.846 1.00 0.00 H new ATOM 0 HE2 LYS A 182 109.954 136.525 16.516 1.00 0.00 H new ATOM 0 HE3 LYS A 182 108.269 136.946 16.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 109.093 137.772 14.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 108.674 139.073 15.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.307 138.665 15.408 1.00 0.00 H new ATOM 124 N ASN A 183 112.145 136.092 21.717 1.00 0.00 N ATOM 125 CA ASN A 183 113.176 135.072 21.568 1.00 0.00 C ATOM 126 C ASN A 183 112.885 133.877 22.469 1.00 0.00 C ATOM 127 O ASN A 183 112.929 132.729 22.025 1.00 0.00 O ATOM 128 CB ASN A 183 114.544 135.660 21.927 1.00 0.00 C ATOM 129 CG ASN A 183 114.972 136.669 20.867 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.155 137.848 21.169 1.00 0.00 O ATOM 131 ND2 ASN A 183 115.144 136.274 19.635 1.00 0.00 N ATOM 0 H ASN A 183 112.482 136.993 22.057 1.00 0.00 H new ATOM 0 HA ASN A 183 113.181 134.737 20.531 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.497 136.143 22.903 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.284 134.863 22.002 1.00 0.00 H new ATOM 0 HD21 ASN A 183 115.431 136.943 18.920 1.00 0.00 H new ATOM 0 HD22 ASN A 183 114.992 135.296 19.387 1.00 0.00 H new ATOM 138 N TRP A 184 112.585 134.153 23.733 1.00 0.00 N ATOM 139 CA TRP A 184 112.280 133.092 24.684 1.00 0.00 C ATOM 140 C TRP A 184 110.938 132.444 24.361 1.00 0.00 C ATOM 141 O TRP A 184 110.818 131.221 24.335 1.00 0.00 O ATOM 142 CB TRP A 184 112.245 133.658 26.105 1.00 0.00 C ATOM 143 CG TRP A 184 111.588 132.676 27.022 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.229 131.734 27.743 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.168 132.520 27.315 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.301 131.011 28.470 1.00 0.00 N ATOM 147 CE2 TRP A 184 110.015 131.457 28.237 1.00 0.00 C ATOM 148 CE3 TRP A 184 109.012 133.191 26.879 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.759 131.074 28.709 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.746 132.806 27.350 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.621 131.750 28.264 1.00 0.00 C ATOM 0 H TRP A 184 112.547 135.096 24.121 1.00 0.00 H new ATOM 0 HA TRP A 184 113.060 132.335 24.612 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.258 133.869 26.448 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.701 134.602 26.117 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.296 131.570 27.751 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.537 130.244 29.100 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.098 134.008 26.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.668 130.261 29.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.864 133.326 27.006 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.645 131.460 28.624 1.00 0.00 H new ATOM 162 N MET A 185 109.931 133.278 24.111 1.00 0.00 N ATOM 163 CA MET A 185 108.592 132.773 23.839 1.00 0.00 C ATOM 164 C MET A 185 108.613 131.796 22.669 1.00 0.00 C ATOM 165 O MET A 185 108.072 130.693 22.762 1.00 0.00 O ATOM 166 CB MET A 185 107.655 133.941 23.510 1.00 0.00 C ATOM 167 CG MET A 185 106.221 133.424 23.383 1.00 0.00 C ATOM 168 SD MET A 185 105.082 134.827 23.269 1.00 0.00 S ATOM 169 CE MET A 185 105.323 135.449 24.952 1.00 0.00 C ATOM 0 H MET A 185 110.017 134.294 24.092 1.00 0.00 H new ATOM 0 HA MET A 185 108.233 132.251 24.726 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.712 134.698 24.292 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.964 134.419 22.580 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.127 132.793 22.499 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.968 132.806 24.244 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.408 135.932 25.296 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.566 134.619 25.615 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.140 136.171 24.960 1.00 0.00 H new ATOM 179 N THR A 186 109.246 132.202 21.574 1.00 0.00 N ATOM 180 CA THR A 186 109.301 131.363 20.388 1.00 0.00 C ATOM 181 C THR A 186 110.264 130.200 20.584 1.00 0.00 C ATOM 182 O THR A 186 109.886 129.039 20.445 1.00 0.00 O ATOM 183 CB THR A 186 109.753 132.198 19.180 1.00 0.00 C ATOM 184 OG1 THR A 186 110.982 132.841 19.488 1.00 0.00 O ATOM 185 CG2 THR A 186 108.691 133.249 18.856 1.00 0.00 C ATOM 0 H THR A 186 109.723 133.099 21.485 1.00 0.00 H new ATOM 0 HA THR A 186 108.303 130.962 20.210 1.00 0.00 H new ATOM 0 HB THR A 186 109.888 131.547 18.316 1.00 0.00 H new ATOM 0 HG1 THR A 186 110.801 133.704 19.915 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.014 133.840 17.999 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.749 132.754 18.621 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.552 133.903 19.717 1.00 0.00 H new ATOM 193 N GLU A 187 111.510 130.522 20.921 1.00 0.00 N ATOM 194 CA GLU A 187 112.534 129.498 21.056 1.00 0.00 C ATOM 195 C GLU A 187 112.082 128.390 21.996 1.00 0.00 C ATOM 196 O GLU A 187 112.031 127.220 21.614 1.00 0.00 O ATOM 197 CB GLU A 187 113.829 130.124 21.593 1.00 0.00 C ATOM 198 CG GLU A 187 114.970 129.110 21.490 1.00 0.00 C ATOM 199 CD GLU A 187 114.857 128.082 22.611 1.00 0.00 C ATOM 200 OE1 GLU A 187 114.337 128.431 23.658 1.00 0.00 O ATOM 201 OE2 GLU A 187 115.291 126.960 22.405 1.00 0.00 O ATOM 0 H GLU A 187 111.830 131.473 21.103 1.00 0.00 H new ATOM 0 HA GLU A 187 112.711 129.066 20.071 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.074 131.021 21.025 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.694 130.431 22.630 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.937 128.610 20.522 1.00 0.00 H new ATOM 0 HG3 GLU A 187 115.930 129.623 21.551 1.00 0.00 H new ATOM 208 N THR A 188 111.744 128.768 23.225 1.00 0.00 N ATOM 209 CA THR A 188 111.366 127.785 24.231 1.00 0.00 C ATOM 210 C THR A 188 110.111 127.034 23.817 1.00 0.00 C ATOM 211 O THR A 188 110.071 125.803 23.846 1.00 0.00 O ATOM 212 CB THR A 188 111.123 128.486 25.576 1.00 0.00 C ATOM 213 OG1 THR A 188 110.087 129.445 25.423 1.00 0.00 O ATOM 214 CG2 THR A 188 112.405 129.183 26.033 1.00 0.00 C ATOM 0 H THR A 188 111.724 129.736 23.545 1.00 0.00 H new ATOM 0 HA THR A 188 112.181 127.068 24.329 1.00 0.00 H new ATOM 0 HB THR A 188 110.831 127.749 26.324 1.00 0.00 H new ATOM 0 HG1 THR A 188 110.467 130.289 25.100 1.00 0.00 H new ATOM 0 HG21 THR A 188 112.229 129.679 26.987 1.00 0.00 H new ATOM 0 HG22 THR A 188 113.199 128.445 26.149 1.00 0.00 H new ATOM 0 HG23 THR A 188 112.702 129.922 25.289 1.00 0.00 H new ATOM 222 N LEU A 189 109.085 127.781 23.423 1.00 0.00 N ATOM 223 CA LEU A 189 107.810 127.177 23.048 1.00 0.00 C ATOM 224 C LEU A 189 107.933 126.449 21.716 1.00 0.00 C ATOM 225 O LEU A 189 107.214 125.484 21.455 1.00 0.00 O ATOM 226 CB LEU A 189 106.731 128.255 22.951 1.00 0.00 C ATOM 227 CG LEU A 189 106.624 128.995 24.288 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.564 130.093 24.177 1.00 0.00 C ATOM 229 CD2 LEU A 189 106.222 128.008 25.385 1.00 0.00 C ATOM 0 H LEU A 189 109.110 128.798 23.355 1.00 0.00 H new ATOM 0 HA LEU A 189 107.531 126.455 23.815 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.974 128.957 22.154 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.773 127.803 22.696 1.00 0.00 H new ATOM 0 HG LEU A 189 107.587 129.442 24.536 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.486 130.621 25.127 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.849 130.796 23.394 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.601 129.646 23.931 1.00 0.00 H new ATOM 0 HD21 LEU A 189 106.146 128.533 26.337 1.00 0.00 H new ATOM 0 HD22 LEU A 189 105.258 127.562 25.138 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.975 127.224 25.463 1.00 0.00 H new ATOM 241 N LEU A 190 108.846 126.921 20.872 1.00 0.00 N ATOM 242 CA LEU A 190 109.059 126.301 19.570 1.00 0.00 C ATOM 243 C LEU A 190 109.468 124.840 19.733 1.00 0.00 C ATOM 244 O LEU A 190 108.903 123.953 19.093 1.00 0.00 O ATOM 245 CB LEU A 190 110.150 127.056 18.806 1.00 0.00 C ATOM 246 CG LEU A 190 110.511 126.284 17.535 1.00 0.00 C ATOM 247 CD1 LEU A 190 109.256 126.084 16.685 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.547 127.077 16.736 1.00 0.00 C ATOM 0 H LEU A 190 109.445 127.724 21.065 1.00 0.00 H new ATOM 0 HA LEU A 190 108.125 126.345 19.009 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.803 128.057 18.550 1.00 0.00 H new ATOM 0 HB3 LEU A 190 111.032 127.176 19.435 1.00 0.00 H new ATOM 0 HG LEU A 190 110.925 125.312 17.805 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.513 125.534 15.780 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.517 125.520 17.254 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.841 127.055 16.414 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.805 126.529 15.830 1.00 0.00 H new ATOM 0 HD22 LEU A 190 111.133 128.048 16.466 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.442 127.220 17.342 1.00 0.00 H new ATOM 260 N VAL A 191 110.453 124.599 20.592 1.00 0.00 N ATOM 261 CA VAL A 191 110.932 123.241 20.827 1.00 0.00 C ATOM 262 C VAL A 191 109.906 122.442 21.625 1.00 0.00 C ATOM 263 O VAL A 191 109.775 121.231 21.449 1.00 0.00 O ATOM 264 CB VAL A 191 112.257 123.279 21.588 1.00 0.00 C ATOM 265 CG1 VAL A 191 113.337 123.904 20.702 1.00 0.00 C ATOM 266 CG2 VAL A 191 112.091 124.119 22.856 1.00 0.00 C ATOM 0 H VAL A 191 110.932 125.319 21.133 1.00 0.00 H new ATOM 0 HA VAL A 191 111.082 122.756 19.862 1.00 0.00 H new ATOM 0 HB VAL A 191 112.550 122.265 21.858 1.00 0.00 H new ATOM 0 HG11 VAL A 191 114.282 123.931 21.245 1.00 0.00 H new ATOM 0 HG12 VAL A 191 113.455 123.308 19.797 1.00 0.00 H new ATOM 0 HG13 VAL A 191 113.044 124.919 20.432 1.00 0.00 H new ATOM 0 HG21 VAL A 191 113.035 124.147 23.400 1.00 0.00 H new ATOM 0 HG22 VAL A 191 111.798 125.133 22.585 1.00 0.00 H new ATOM 0 HG23 VAL A 191 111.321 123.676 23.488 1.00 0.00 H new ATOM 276 N GLN A 192 109.183 123.129 22.504 1.00 0.00 N ATOM 277 CA GLN A 192 108.168 122.475 23.321 1.00 0.00 C ATOM 278 C GLN A 192 107.044 121.934 22.445 1.00 0.00 C ATOM 279 O GLN A 192 106.541 120.832 22.670 1.00 0.00 O ATOM 280 CB GLN A 192 107.596 123.465 24.336 1.00 0.00 C ATOM 281 CG GLN A 192 106.680 122.724 25.313 1.00 0.00 C ATOM 282 CD GLN A 192 105.331 122.449 24.657 1.00 0.00 C ATOM 283 OE1 GLN A 192 104.806 121.341 24.755 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.736 123.399 23.988 1.00 0.00 N ATOM 0 H GLN A 192 109.280 124.131 22.668 1.00 0.00 H new ATOM 0 HA GLN A 192 108.634 121.643 23.850 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.405 123.953 24.879 1.00 0.00 H new ATOM 0 HB3 GLN A 192 107.039 124.248 23.822 1.00 0.00 H new ATOM 0 HG2 GLN A 192 107.143 121.786 25.618 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.540 123.319 26.216 1.00 0.00 H new ATOM 0 HE21 GLN A 192 105.173 124.317 23.908 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.834 123.223 23.545 1.00 0.00 H new ATOM 378 N GLU B 180 111.653 141.596 33.261 1.00 0.00 N ATOM 379 CA GLU B 180 110.736 141.813 32.148 1.00 0.00 C ATOM 380 C GLU B 180 109.941 140.546 31.850 1.00 0.00 C ATOM 381 O GLU B 180 108.725 140.505 32.043 1.00 0.00 O ATOM 382 CB GLU B 180 111.519 142.230 30.901 1.00 0.00 C ATOM 383 CG GLU B 180 112.034 143.660 31.075 1.00 0.00 C ATOM 384 CD GLU B 180 112.976 144.018 29.931 1.00 0.00 C ATOM 385 OE1 GLU B 180 113.362 143.118 29.203 1.00 0.00 O ATOM 386 OE2 GLU B 180 113.298 145.187 29.799 1.00 0.00 O ATOM 0 HA GLU B 180 110.041 142.606 32.425 1.00 0.00 H new ATOM 0 HB2 GLU B 180 112.354 141.549 30.739 1.00 0.00 H new ATOM 0 HB3 GLU B 180 110.880 142.167 30.020 1.00 0.00 H new ATOM 0 HG2 GLU B 180 111.196 144.357 31.099 1.00 0.00 H new ATOM 0 HG3 GLU B 180 112.554 143.755 32.028 1.00 0.00 H new ATOM 393 N VAL B 181 110.636 139.513 31.384 1.00 0.00 N ATOM 394 CA VAL B 181 109.982 138.249 31.064 1.00 0.00 C ATOM 395 C VAL B 181 109.238 137.709 32.281 1.00 0.00 C ATOM 396 O VAL B 181 108.205 137.053 32.147 1.00 0.00 O ATOM 397 CB VAL B 181 111.023 137.226 30.605 1.00 0.00 C ATOM 398 CG1 VAL B 181 111.531 137.604 29.212 1.00 0.00 C ATOM 399 CG2 VAL B 181 112.196 137.217 31.589 1.00 0.00 C ATOM 0 H VAL B 181 111.643 139.525 31.221 1.00 0.00 H new ATOM 0 HA VAL B 181 109.265 138.424 30.262 1.00 0.00 H new ATOM 0 HB VAL B 181 110.568 136.236 30.570 1.00 0.00 H new ATOM 0 HG11 VAL B 181 112.273 136.875 28.885 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.697 137.613 28.510 1.00 0.00 H new ATOM 0 HG13 VAL B 181 111.986 138.594 29.247 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.939 136.489 31.263 1.00 0.00 H new ATOM 0 HG22 VAL B 181 112.650 138.207 31.623 1.00 0.00 H new ATOM 0 HG23 VAL B 181 111.836 136.949 32.582 1.00 0.00 H new ATOM 409 N LYS B 182 109.770 137.988 33.467 1.00 0.00 N ATOM 410 CA LYS B 182 109.148 137.524 34.701 1.00 0.00 C ATOM 411 C LYS B 182 107.787 138.184 34.896 1.00 0.00 C ATOM 412 O LYS B 182 106.820 137.532 35.291 1.00 0.00 O ATOM 413 CB LYS B 182 110.050 137.843 35.893 1.00 0.00 C ATOM 414 CG LYS B 182 109.420 137.291 37.173 1.00 0.00 C ATOM 415 CD LYS B 182 110.341 137.578 38.361 1.00 0.00 C ATOM 416 CE LYS B 182 109.718 137.011 39.639 1.00 0.00 C ATOM 417 NZ LYS B 182 110.607 137.307 40.798 1.00 0.00 N ATOM 0 H LYS B 182 110.624 138.529 33.599 1.00 0.00 H new ATOM 0 HA LYS B 182 109.008 136.445 34.632 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.037 137.405 35.743 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.189 138.921 35.979 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.444 137.748 37.337 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.257 136.218 37.077 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.320 137.131 38.192 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.495 138.652 38.464 1.00 0.00 H new ATOM 0 HE2 LYS B 182 108.733 137.449 39.801 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.576 135.935 39.541 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 110.184 136.922 41.667 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 111.538 136.870 40.642 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 110.720 138.336 40.895 1.00 0.00 H new ATOM 431 N ASN B 183 107.721 139.484 34.618 1.00 0.00 N ATOM 432 CA ASN B 183 106.473 140.222 34.775 1.00 0.00 C ATOM 433 C ASN B 183 105.386 139.635 33.879 1.00 0.00 C ATOM 434 O ASN B 183 104.272 139.374 34.332 1.00 0.00 O ATOM 435 CB ASN B 183 106.691 141.694 34.411 1.00 0.00 C ATOM 436 CG ASN B 183 107.575 142.363 35.459 1.00 0.00 C ATOM 437 OD1 ASN B 183 108.658 142.852 35.138 1.00 0.00 O ATOM 438 ND2 ASN B 183 107.175 142.413 36.700 1.00 0.00 N ATOM 0 H ASN B 183 108.508 140.042 34.287 1.00 0.00 H new ATOM 0 HA ASN B 183 106.154 140.144 35.814 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.157 141.769 33.428 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.732 142.208 34.350 1.00 0.00 H new ATOM 0 HD21 ASN B 183 107.760 142.858 37.407 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.277 142.007 36.963 1.00 0.00 H new ATOM 445 N TRP B 184 105.720 139.424 32.610 1.00 0.00 N ATOM 446 CA TRP B 184 104.767 138.857 31.666 1.00 0.00 C ATOM 447 C TRP B 184 104.477 137.397 32.002 1.00 0.00 C ATOM 448 O TRP B 184 103.321 136.980 32.050 1.00 0.00 O ATOM 449 CB TRP B 184 105.323 138.951 30.243 1.00 0.00 C ATOM 450 CG TRP B 184 104.529 138.067 29.334 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.448 138.451 28.623 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.734 136.655 29.037 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.977 137.370 27.900 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.735 136.238 28.125 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.679 135.705 29.463 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.677 134.927 27.653 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.623 134.384 28.991 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.624 133.996 28.087 1.00 0.00 C ATOM 0 H TRP B 184 106.636 139.636 32.215 1.00 0.00 H new ATOM 0 HA TRP B 184 103.839 139.424 31.735 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.280 139.982 29.892 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.372 138.654 30.231 1.00 0.00 H new ATOM 0 HD1 TRP B 184 103.020 139.442 28.619 1.00 0.00 H new ATOM 0 HE1 TRP B 184 102.170 137.405 27.278 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.453 135.994 30.158 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.905 134.633 26.957 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.354 133.663 29.326 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.587 132.979 27.727 1.00 0.00 H new ATOM 469 N MET B 185 105.538 136.630 32.241 1.00 0.00 N ATOM 470 CA MET B 185 105.382 135.210 32.524 1.00 0.00 C ATOM 471 C MET B 185 104.435 134.997 33.700 1.00 0.00 C ATOM 472 O MET B 185 103.490 134.212 33.610 1.00 0.00 O ATOM 473 CB MET B 185 106.749 134.596 32.858 1.00 0.00 C ATOM 474 CG MET B 185 106.609 133.079 32.988 1.00 0.00 C ATOM 475 SD MET B 185 108.253 132.330 33.103 1.00 0.00 S ATOM 476 CE MET B 185 108.796 132.720 31.420 1.00 0.00 C ATOM 0 H MET B 185 106.502 136.964 32.244 1.00 0.00 H new ATOM 0 HA MET B 185 104.964 134.726 31.641 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.469 134.840 32.077 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.131 135.018 33.788 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.022 132.832 33.873 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.074 132.677 32.128 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.438 131.920 31.050 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.926 132.817 30.770 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.351 133.658 31.425 1.00 0.00 H new ATOM 486 N THR B 186 104.686 135.706 34.795 1.00 0.00 N ATOM 487 CA THR B 186 103.869 135.552 35.989 1.00 0.00 C ATOM 488 C THR B 186 102.504 136.200 35.805 1.00 0.00 C ATOM 489 O THR B 186 101.472 135.549 35.953 1.00 0.00 O ATOM 490 CB THR B 186 104.579 136.193 37.191 1.00 0.00 C ATOM 491 OG1 THR B 186 104.891 137.545 36.884 1.00 0.00 O ATOM 492 CG2 THR B 186 105.866 135.426 37.497 1.00 0.00 C ATOM 0 H THR B 186 105.441 136.386 34.879 1.00 0.00 H new ATOM 0 HA THR B 186 103.726 134.486 36.168 1.00 0.00 H new ATOM 0 HB THR B 186 103.925 136.158 38.062 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.822 137.606 36.583 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.368 135.883 38.350 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.625 134.389 37.731 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.524 135.459 36.629 1.00 0.00 H new ATOM 500 N GLU B 187 102.507 137.487 35.469 1.00 0.00 N ATOM 501 CA GLU B 187 101.262 138.225 35.334 1.00 0.00 C ATOM 502 C GLU B 187 100.294 137.504 34.407 1.00 0.00 C ATOM 503 O GLU B 187 99.183 137.150 34.806 1.00 0.00 O ATOM 504 CB GLU B 187 101.546 139.629 34.779 1.00 0.00 C ATOM 505 CG GLU B 187 100.287 140.491 34.895 1.00 0.00 C ATOM 506 CD GLU B 187 99.293 140.112 33.802 1.00 0.00 C ATOM 507 OE1 GLU B 187 99.735 139.683 32.750 1.00 0.00 O ATOM 508 OE2 GLU B 187 98.104 140.255 34.035 1.00 0.00 O ATOM 0 H GLU B 187 103.349 138.033 35.288 1.00 0.00 H new ATOM 0 HA GLU B 187 100.806 138.301 36.321 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.366 140.090 35.329 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.859 139.563 33.737 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.832 140.354 35.876 1.00 0.00 H new ATOM 0 HG3 GLU B 187 100.549 141.546 34.810 1.00 0.00 H new ATOM 515 N THR B 188 100.727 137.278 33.170 1.00 0.00 N ATOM 516 CA THR B 188 99.858 136.666 32.175 1.00 0.00 C ATOM 517 C THR B 188 99.445 135.265 32.595 1.00 0.00 C ATOM 518 O THR B 188 98.262 134.923 32.581 1.00 0.00 O ATOM 519 CB THR B 188 100.581 136.604 30.822 1.00 0.00 C ATOM 520 OG1 THR B 188 101.765 135.832 30.961 1.00 0.00 O ATOM 521 CG2 THR B 188 100.941 138.018 30.363 1.00 0.00 C ATOM 0 H THR B 188 101.664 137.507 32.837 1.00 0.00 H new ATOM 0 HA THR B 188 98.960 137.277 32.086 1.00 0.00 H new ATOM 0 HB THR B 188 99.928 136.144 30.080 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.501 136.411 31.251 1.00 0.00 H new ATOM 0 HG21 THR B 188 101.454 137.969 29.402 1.00 0.00 H new ATOM 0 HG22 THR B 188 100.031 138.609 30.259 1.00 0.00 H new ATOM 0 HG23 THR B 188 101.595 138.484 31.100 1.00 0.00 H new ATOM 529 N LEU B 189 100.428 134.456 32.978 1.00 0.00 N ATOM 530 CA LEU B 189 100.162 133.073 33.359 1.00 0.00 C ATOM 531 C LEU B 189 99.438 133.015 34.698 1.00 0.00 C ATOM 532 O LEU B 189 98.687 132.078 34.970 1.00 0.00 O ATOM 533 CB LEU B 189 101.475 132.295 33.447 1.00 0.00 C ATOM 534 CG LEU B 189 102.201 132.363 32.100 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.538 131.624 32.206 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.339 131.702 31.023 1.00 0.00 C ATOM 0 H LEU B 189 101.409 134.731 33.033 1.00 0.00 H new ATOM 0 HA LEU B 189 99.525 132.622 32.599 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.105 132.712 34.233 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.278 131.257 33.714 1.00 0.00 H new ATOM 0 HG LEU B 189 102.380 133.405 31.834 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.057 131.671 31.248 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.153 132.092 32.975 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.358 130.582 32.470 1.00 0.00 H new ATOM 0 HD21 LEU B 189 101.855 131.750 30.064 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.162 130.660 31.288 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.385 132.225 30.949 1.00 0.00 H new ATOM 548 N LEU B 190 99.675 134.020 35.536 1.00 0.00 N ATOM 549 CA LEU B 190 99.034 134.076 36.845 1.00 0.00 C ATOM 550 C LEU B 190 97.516 134.112 36.698 1.00 0.00 C ATOM 551 O LEU B 190 96.802 133.350 37.351 1.00 0.00 O ATOM 552 CB LEU B 190 99.506 135.318 37.604 1.00 0.00 C ATOM 553 CG LEU B 190 98.670 135.489 38.873 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.780 134.229 39.731 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.190 136.692 39.665 1.00 0.00 C ATOM 0 H LEU B 190 100.301 134.800 35.334 1.00 0.00 H new ATOM 0 HA LEU B 190 99.311 133.182 37.403 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.561 135.221 37.861 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.412 136.201 36.972 1.00 0.00 H new ATOM 0 HG LEU B 190 97.627 135.653 38.602 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.184 134.351 40.635 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.412 133.372 39.167 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.823 134.064 40.003 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.596 136.816 40.570 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.233 136.526 39.935 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.112 137.591 39.054 1.00 0.00 H new ATOM 567 N VAL B 191 97.031 135.004 35.840 1.00 0.00 N ATOM 568 CA VAL B 191 95.595 135.131 35.617 1.00 0.00 C ATOM 569 C VAL B 191 95.069 133.940 34.824 1.00 0.00 C ATOM 570 O VAL B 191 93.931 133.508 35.014 1.00 0.00 O ATOM 571 CB VAL B 191 95.298 136.425 34.858 1.00 0.00 C ATOM 572 CG1 VAL B 191 95.638 137.626 35.742 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.145 136.473 33.585 1.00 0.00 C ATOM 0 H VAL B 191 97.605 135.644 35.292 1.00 0.00 H new ATOM 0 HA VAL B 191 95.096 135.156 36.586 1.00 0.00 H new ATOM 0 HB VAL B 191 94.241 136.457 34.594 1.00 0.00 H new ATOM 0 HG11 VAL B 191 95.426 138.548 35.200 1.00 0.00 H new ATOM 0 HG12 VAL B 191 95.036 137.592 36.650 1.00 0.00 H new ATOM 0 HG13 VAL B 191 96.695 137.595 36.007 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.935 137.395 33.043 1.00 0.00 H new ATOM 0 HG22 VAL B 191 97.202 136.441 33.850 1.00 0.00 H new ATOM 0 HG23 VAL B 191 95.903 135.618 32.954 1.00 0.00 H new ATOM 583 N GLN B 192 95.904 133.412 33.934 1.00 0.00 N ATOM 584 CA GLN B 192 95.515 132.264 33.124 1.00 0.00 C ATOM 585 C GLN B 192 95.275 131.044 34.008 1.00 0.00 C ATOM 586 O GLN B 192 94.330 130.284 33.793 1.00 0.00 O ATOM 587 CB GLN B 192 96.610 131.949 32.104 1.00 0.00 C ATOM 588 CG GLN B 192 96.105 130.891 31.121 1.00 0.00 C ATOM 589 CD GLN B 192 96.166 129.510 31.764 1.00 0.00 C ATOM 590 OE1 GLN B 192 95.219 128.732 31.658 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.232 129.158 32.431 1.00 0.00 N ATOM 0 H GLN B 192 96.847 133.758 33.757 1.00 0.00 H new ATOM 0 HA GLN B 192 94.591 132.508 32.600 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.892 132.854 31.567 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.504 131.589 32.614 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.081 131.118 30.824 1.00 0.00 H new ATOM 0 HG3 GLN B 192 96.711 130.906 30.215 1.00 0.00 H new ATOM 0 HE21 GLN B 192 98.016 129.805 32.518 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.281 128.236 32.865 1.00 0.00 H new ATOM 600 N ASN B 193 96.138 130.860 35.003 1.00 0.00 N ATOM 601 CA ASN B 193 96.011 129.727 35.912 1.00 0.00 C ATOM 602 C ASN B 193 95.563 130.196 37.293 1.00 0.00 C ATOM 603 O ASN B 193 94.980 131.264 37.374 1.00 0.00 O ATOM 604 CB ASN B 193 97.350 128.998 36.028 1.00 0.00 C ATOM 605 CG ASN B 193 98.374 129.894 36.717 1.00 0.00 C ATOM 606 OD1 ASN B 193 98.044 131.000 37.144 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.604 129.480 36.850 1.00 0.00 N ATOM 0 H ASN B 193 96.927 131.476 35.199 1.00 0.00 H new ATOM 0 HA ASN B 193 95.261 129.046 35.511 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.223 128.075 36.594 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.708 128.718 35.037 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.295 130.073 37.309 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.875 128.563 36.495 1.00 0.00 H new