USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 248 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 132 SER OG : rot 180:sc= -1.7 USER MOD Single : A 143 ASN : amide:sc= -0.217 K(o=-0.22,f=-2.3!) USER MOD Single : A 147 SER OG : rot -99:sc= -0.027 USER MOD Single : A 159 THR OG1 : rot 127:sc= -1.78! USER MOD Single : A 165 LYS NZ :NH3+ 162:sc= -0.0262 (180deg=-0.232) USER MOD Single : A 166 HIS : no HD1:sc= -3.99 X(o=-4,f=-3.7) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -2.999 -5.765 1.607 1.00 0.00 N ATOM 89 CA LEU A 131 -2.199 -5.413 0.440 1.00 0.00 C ATOM 90 C LEU A 131 -2.149 -6.552 -0.569 1.00 0.00 C ATOM 91 O LEU A 131 -2.534 -7.683 -0.273 1.00 0.00 O ATOM 92 CB LEU A 131 -0.771 -5.061 0.857 1.00 0.00 C ATOM 93 CG LEU A 131 -0.628 -3.900 1.839 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.464 -2.704 1.401 1.00 0.00 C ATOM 95 CD2 LEU A 131 -1.010 -4.341 3.247 1.00 0.00 C ATOM 0 HA LEU A 131 -2.674 -4.550 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.315 -5.945 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.199 -4.825 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 131 0.417 -3.590 1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.343 -1.893 2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -1.134 -2.370 0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.514 -2.992 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.902 -3.501 3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -2.045 -4.684 3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.357 -5.154 3.563 1.00 0.00 H new ATOM 107 N SER A 132 -1.646 -6.239 -1.756 1.00 0.00 N ATOM 108 CA SER A 132 -1.507 -7.224 -2.817 1.00 0.00 C ATOM 109 C SER A 132 -0.045 -7.644 -2.943 1.00 0.00 C ATOM 110 O SER A 132 0.817 -7.121 -2.238 1.00 0.00 O ATOM 111 CB SER A 132 -2.012 -6.654 -4.145 1.00 0.00 C ATOM 112 OG SER A 132 -2.846 -7.583 -4.815 1.00 0.00 O ATOM 0 H SER A 132 -1.326 -5.304 -2.008 1.00 0.00 H new ATOM 0 HA SER A 132 -2.108 -8.098 -2.568 1.00 0.00 H new ATOM 0 HB2 SER A 132 -2.563 -5.732 -3.962 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.164 -6.398 -4.780 1.00 0.00 H new ATOM 0 HG SER A 132 -3.157 -7.194 -5.659 1.00 0.00 H new ATOM 118 N PRO A 133 0.259 -8.596 -3.837 1.00 0.00 N ATOM 119 CA PRO A 133 1.631 -9.074 -4.033 1.00 0.00 C ATOM 120 C PRO A 133 2.596 -7.954 -4.404 1.00 0.00 C ATOM 121 O PRO A 133 3.740 -7.934 -3.950 1.00 0.00 O ATOM 122 CB PRO A 133 1.506 -10.077 -5.185 1.00 0.00 C ATOM 123 CG PRO A 133 0.072 -10.484 -5.189 1.00 0.00 C ATOM 124 CD PRO A 133 -0.700 -9.284 -4.718 1.00 0.00 C ATOM 0 HA PRO A 133 2.039 -9.505 -3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.790 -9.624 -6.135 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.160 -10.936 -5.033 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.245 -10.785 -6.187 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.093 -11.337 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.009 -8.651 -5.550 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.605 -9.571 -4.183 1.00 0.00 H new ATOM 132 N ALA A 134 2.134 -7.023 -5.232 1.00 0.00 N ATOM 133 CA ALA A 134 2.968 -5.905 -5.659 1.00 0.00 C ATOM 134 C ALA A 134 3.196 -4.917 -4.523 1.00 0.00 C ATOM 135 O ALA A 134 4.277 -4.347 -4.395 1.00 0.00 O ATOM 136 CB ALA A 134 2.349 -5.206 -6.859 1.00 0.00 C ATOM 0 H ALA A 134 1.190 -7.020 -5.620 1.00 0.00 H new ATOM 0 HA ALA A 134 3.939 -6.306 -5.951 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.985 -4.375 -7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.256 -5.913 -7.684 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.362 -4.829 -6.591 1.00 0.00 H new ATOM 142 N ILE A 135 2.180 -4.721 -3.693 1.00 0.00 N ATOM 143 CA ILE A 135 2.304 -3.808 -2.567 1.00 0.00 C ATOM 144 C ILE A 135 3.112 -4.455 -1.457 1.00 0.00 C ATOM 145 O ILE A 135 3.811 -3.776 -0.716 1.00 0.00 O ATOM 146 CB ILE A 135 0.937 -3.387 -2.003 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.082 -2.740 -3.095 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.124 -2.433 -0.830 1.00 0.00 C ATOM 149 CD1 ILE A 135 -0.910 -3.688 -3.731 1.00 0.00 C ATOM 0 H ILE A 135 1.271 -5.177 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 135 2.809 -2.916 -2.938 1.00 0.00 H new ATOM 0 HB ILE A 135 0.417 -4.276 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.458 -1.895 -2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 135 0.738 -2.341 -3.869 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.149 -2.142 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.696 -2.928 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.661 -1.545 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -1.480 -3.159 -4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 135 -0.376 -4.521 -4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 135 -1.590 -4.068 -2.969 1.00 0.00 H new ATOM 161 N ARG A 136 3.012 -5.774 -1.345 1.00 0.00 N ATOM 162 CA ARG A 136 3.751 -6.490 -0.318 1.00 0.00 C ATOM 163 C ARG A 136 5.245 -6.423 -0.611 1.00 0.00 C ATOM 164 O ARG A 136 6.058 -6.183 0.286 1.00 0.00 O ATOM 165 CB ARG A 136 3.293 -7.949 -0.246 1.00 0.00 C ATOM 166 CG ARG A 136 2.038 -8.154 0.585 1.00 0.00 C ATOM 167 CD ARG A 136 1.807 -9.626 0.888 1.00 0.00 C ATOM 168 NE ARG A 136 1.099 -10.304 -0.196 1.00 0.00 N ATOM 169 CZ ARG A 136 -0.223 -10.283 -0.347 1.00 0.00 C ATOM 170 NH1 ARG A 136 -0.987 -9.614 0.508 1.00 0.00 N ATOM 171 NH2 ARG A 136 -0.785 -10.933 -1.358 1.00 0.00 N ATOM 0 H ARG A 136 2.434 -6.362 -1.945 1.00 0.00 H new ATOM 0 HA ARG A 136 3.555 -6.019 0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 136 3.113 -8.314 -1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.098 -8.553 0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 136 2.123 -7.598 1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 136 1.177 -7.751 0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 136 2.766 -10.116 1.057 1.00 0.00 H new ATOM 0 HD3 ARG A 136 1.234 -9.721 1.810 1.00 0.00 H new ATOM 0 HE ARG A 136 1.651 -10.824 -0.878 1.00 0.00 H new ATOM 0 HH11 ARG A 136 -0.561 -9.112 1.287 1.00 0.00 H new ATOM 0 HH12 ARG A 136 -2.000 -9.602 0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 136 -0.204 -11.448 -2.019 1.00 0.00 H new ATOM 0 HH22 ARG A 136 -1.798 -10.917 -1.474 1.00 0.00 H new ATOM 185 N ARG A 137 5.606 -6.602 -1.882 1.00 0.00 N ATOM 186 CA ARG A 137 7.001 -6.530 -2.275 1.00 0.00 C ATOM 187 C ARG A 137 7.494 -5.102 -2.100 1.00 0.00 C ATOM 188 O ARG A 137 8.551 -4.862 -1.521 1.00 0.00 O ATOM 189 CB ARG A 137 7.189 -7.009 -3.723 1.00 0.00 C ATOM 190 CG ARG A 137 6.996 -5.928 -4.775 1.00 0.00 C ATOM 191 CD ARG A 137 7.210 -6.470 -6.179 1.00 0.00 C ATOM 192 NE ARG A 137 8.508 -7.126 -6.321 1.00 0.00 N ATOM 193 CZ ARG A 137 8.857 -7.856 -7.377 1.00 0.00 C ATOM 194 NH1 ARG A 137 8.011 -8.026 -8.385 1.00 0.00 N ATOM 195 NH2 ARG A 137 10.058 -8.418 -7.426 1.00 0.00 N ATOM 0 H ARG A 137 4.956 -6.795 -2.644 1.00 0.00 H new ATOM 0 HA ARG A 137 7.590 -7.191 -1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 137 8.191 -7.425 -3.827 1.00 0.00 H new ATOM 0 HB3 ARG A 137 6.486 -7.818 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 137 5.991 -5.515 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.693 -5.110 -4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 137 6.417 -7.179 -6.419 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.136 -5.654 -6.898 1.00 0.00 H new ATOM 0 HE ARG A 137 9.186 -7.018 -5.567 1.00 0.00 H new ATOM 0 HH11 ARG A 137 7.087 -7.596 -8.353 1.00 0.00 H new ATOM 0 HH12 ARG A 137 8.285 -8.587 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.713 -8.290 -6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 137 10.326 -8.978 -8.235 1.00 0.00 H new ATOM 209 N LEU A 138 6.694 -4.158 -2.579 1.00 0.00 N ATOM 210 CA LEU A 138 7.018 -2.744 -2.458 1.00 0.00 C ATOM 211 C LEU A 138 7.164 -2.365 -0.993 1.00 0.00 C ATOM 212 O LEU A 138 8.086 -1.653 -0.611 1.00 0.00 O ATOM 213 CB LEU A 138 5.922 -1.892 -3.106 1.00 0.00 C ATOM 214 CG LEU A 138 6.206 -1.453 -4.544 1.00 0.00 C ATOM 215 CD1 LEU A 138 5.021 -1.765 -5.444 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.538 0.031 -4.595 1.00 0.00 C ATOM 0 H LEU A 138 5.813 -4.348 -3.057 1.00 0.00 H new ATOM 0 HA LEU A 138 7.962 -2.558 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.989 -2.456 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.766 -1.003 -2.495 1.00 0.00 H new ATOM 0 HG LEU A 138 7.069 -2.011 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.243 -1.445 -6.462 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.829 -2.838 -5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.140 -1.236 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.737 0.324 -5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.695 0.606 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.420 0.228 -3.985 1.00 0.00 H new ATOM 228 N LEU A 139 6.240 -2.853 -0.180 1.00 0.00 N ATOM 229 CA LEU A 139 6.248 -2.578 1.250 1.00 0.00 C ATOM 230 C LEU A 139 7.558 -3.027 1.879 1.00 0.00 C ATOM 231 O LEU A 139 8.099 -2.352 2.755 1.00 0.00 O ATOM 232 CB LEU A 139 5.069 -3.283 1.932 1.00 0.00 C ATOM 233 CG LEU A 139 3.756 -2.498 1.970 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.759 -3.172 2.903 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.995 -1.056 2.398 1.00 0.00 C ATOM 0 H LEU A 139 5.469 -3.446 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 139 6.149 -1.502 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.890 -4.229 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.357 -3.523 2.956 1.00 0.00 H new ATOM 0 HG LEU A 139 3.339 -2.488 0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.831 -2.600 2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.557 -4.183 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.175 -3.215 3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.046 -0.520 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.440 -1.041 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.670 -0.574 1.691 1.00 0.00 H new ATOM 247 N ALA A 140 8.056 -4.176 1.433 1.00 0.00 N ATOM 248 CA ALA A 140 9.303 -4.723 1.959 1.00 0.00 C ATOM 249 C ALA A 140 10.519 -3.909 1.525 1.00 0.00 C ATOM 250 O ALA A 140 11.366 -3.561 2.348 1.00 0.00 O ATOM 251 CB ALA A 140 9.461 -6.176 1.536 1.00 0.00 C ATOM 0 H ALA A 140 7.617 -4.746 0.710 1.00 0.00 H new ATOM 0 HA ALA A 140 9.248 -4.668 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.395 -6.572 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.625 -6.760 1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.476 -6.239 0.448 1.00 0.00 H new ATOM 257 N GLU A 141 10.604 -3.608 0.236 1.00 0.00 N ATOM 258 CA GLU A 141 11.727 -2.835 -0.291 1.00 0.00 C ATOM 259 C GLU A 141 11.593 -1.372 0.098 1.00 0.00 C ATOM 260 O GLU A 141 12.571 -0.716 0.456 1.00 0.00 O ATOM 261 CB GLU A 141 11.811 -2.952 -1.815 1.00 0.00 C ATOM 262 CG GLU A 141 11.487 -4.336 -2.340 1.00 0.00 C ATOM 263 CD GLU A 141 12.352 -5.415 -1.719 1.00 0.00 C ATOM 264 OE1 GLU A 141 11.815 -6.497 -1.402 1.00 0.00 O ATOM 265 OE2 GLU A 141 13.566 -5.178 -1.549 1.00 0.00 O ATOM 0 H GLU A 141 9.914 -3.884 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 141 12.641 -3.242 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 141 11.125 -2.233 -2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.816 -2.677 -2.137 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.438 -4.559 -2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 141 11.618 -4.349 -3.422 1.00 0.00 H new ATOM 272 N TRP A 142 10.370 -0.874 0.025 1.00 0.00 N ATOM 273 CA TRP A 142 10.084 0.511 0.368 1.00 0.00 C ATOM 274 C TRP A 142 9.892 0.672 1.877 1.00 0.00 C ATOM 275 O TRP A 142 9.834 1.792 2.384 1.00 0.00 O ATOM 276 CB TRP A 142 8.832 0.997 -0.372 1.00 0.00 C ATOM 277 CG TRP A 142 8.995 1.033 -1.863 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.191 -0.031 -2.697 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.975 2.197 -2.696 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.295 0.401 -3.996 1.00 0.00 N ATOM 281 CE2 TRP A 142 9.164 1.764 -4.022 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.814 3.562 -2.449 1.00 0.00 C ATOM 283 CZ2 TRP A 142 9.197 2.650 -5.096 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.846 4.441 -3.515 1.00 0.00 C ATOM 285 CH2 TRP A 142 9.037 3.981 -4.825 1.00 0.00 C ATOM 0 H TRP A 142 9.554 -1.411 -0.270 1.00 0.00 H new ATOM 0 HA TRP A 142 10.937 1.117 0.061 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.995 0.345 -0.121 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.575 1.995 -0.018 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.255 -1.062 -2.381 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.445 -0.196 -4.809 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.667 3.924 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 9.344 2.299 -6.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.722 5.499 -3.336 1.00 0.00 H new ATOM 0 HH2 TRP A 142 9.058 4.692 -5.637 1.00 0.00 H new ATOM 296 N ASN A 143 9.795 -0.452 2.592 1.00 0.00 N ATOM 297 CA ASN A 143 9.612 -0.422 4.041 1.00 0.00 C ATOM 298 C ASN A 143 8.482 0.527 4.428 1.00 0.00 C ATOM 299 O ASN A 143 8.675 1.457 5.210 1.00 0.00 O ATOM 300 CB ASN A 143 10.912 0.000 4.731 1.00 0.00 C ATOM 301 CG ASN A 143 11.784 -1.185 5.095 1.00 0.00 C ATOM 302 OD1 ASN A 143 11.312 -2.321 5.164 1.00 0.00 O ATOM 303 ND2 ASN A 143 13.065 -0.927 5.332 1.00 0.00 N ATOM 0 H ASN A 143 9.840 -1.389 2.191 1.00 0.00 H new ATOM 0 HA ASN A 143 9.345 -1.426 4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.468 0.669 4.074 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.675 0.564 5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.700 -1.685 5.582 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.414 0.029 5.263 1.00 0.00 H new ATOM 310 N LEU A 144 7.301 0.286 3.868 1.00 0.00 N ATOM 311 CA LEU A 144 6.140 1.121 4.150 1.00 0.00 C ATOM 312 C LEU A 144 5.147 0.395 5.053 1.00 0.00 C ATOM 313 O LEU A 144 5.117 -0.834 5.098 1.00 0.00 O ATOM 314 CB LEU A 144 5.455 1.535 2.845 1.00 0.00 C ATOM 315 CG LEU A 144 5.921 2.870 2.263 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.241 3.137 0.929 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.644 4.004 3.239 1.00 0.00 C ATOM 0 H LEU A 144 7.123 -0.479 3.218 1.00 0.00 H new ATOM 0 HA LEU A 144 6.486 2.014 4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.621 0.755 2.102 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.380 1.587 3.018 1.00 0.00 H new ATOM 0 HG LEU A 144 6.997 2.815 2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.585 4.091 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.489 2.340 0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.161 3.171 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 144 5.982 4.946 2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.574 4.060 3.438 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.177 3.820 4.172 1.00 0.00 H new ATOM 329 N ASP A 145 4.337 1.166 5.772 1.00 0.00 N ATOM 330 CA ASP A 145 3.342 0.599 6.673 1.00 0.00 C ATOM 331 C ASP A 145 1.935 0.797 6.117 1.00 0.00 C ATOM 332 O ASP A 145 1.444 1.922 6.030 1.00 0.00 O ATOM 333 CB ASP A 145 3.451 1.241 8.057 1.00 0.00 C ATOM 334 CG ASP A 145 3.205 0.247 9.177 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.727 0.669 10.250 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.490 -0.953 8.978 1.00 0.00 O ATOM 0 H ASP A 145 4.351 2.186 5.747 1.00 0.00 H new ATOM 0 HA ASP A 145 3.533 -0.470 6.762 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.442 1.678 8.174 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.732 2.056 8.134 1.00 0.00 H new ATOM 341 N ALA A 146 1.293 -0.304 5.741 1.00 0.00 N ATOM 342 CA ALA A 146 -0.055 -0.251 5.190 1.00 0.00 C ATOM 343 C ALA A 146 -1.031 0.376 6.180 1.00 0.00 C ATOM 344 O ALA A 146 -1.961 1.083 5.788 1.00 0.00 O ATOM 345 CB ALA A 146 -0.520 -1.646 4.802 1.00 0.00 C ATOM 0 H ALA A 146 1.685 -1.243 5.808 1.00 0.00 H new ATOM 0 HA ALA A 146 -0.031 0.375 4.298 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.528 -1.592 4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.155 -2.059 4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.520 -2.288 5.683 1.00 0.00 H new ATOM 351 N SER A 147 -0.814 0.112 7.463 1.00 0.00 N ATOM 352 CA SER A 147 -1.675 0.647 8.511 1.00 0.00 C ATOM 353 C SER A 147 -1.648 2.173 8.515 1.00 0.00 C ATOM 354 O SER A 147 -2.632 2.820 8.873 1.00 0.00 O ATOM 355 CB SER A 147 -1.240 0.115 9.877 1.00 0.00 C ATOM 356 OG SER A 147 0.067 0.557 10.204 1.00 0.00 O ATOM 0 H SER A 147 -0.048 -0.470 7.803 1.00 0.00 H new ATOM 0 HA SER A 147 -2.695 0.321 8.309 1.00 0.00 H new ATOM 0 HB2 SER A 147 -1.942 0.449 10.641 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.268 -0.975 9.872 1.00 0.00 H new ATOM 0 HG SER A 147 0.712 -0.152 10.001 1.00 0.00 H new ATOM 362 N ALA A 148 -0.515 2.742 8.116 1.00 0.00 N ATOM 363 CA ALA A 148 -0.361 4.191 8.075 1.00 0.00 C ATOM 364 C ALA A 148 -0.604 4.740 6.671 1.00 0.00 C ATOM 365 O ALA A 148 -0.231 5.874 6.369 1.00 0.00 O ATOM 366 CB ALA A 148 1.024 4.586 8.565 1.00 0.00 C ATOM 0 H ALA A 148 0.310 2.222 7.817 1.00 0.00 H new ATOM 0 HA ALA A 148 -1.111 4.626 8.736 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.127 5.671 8.530 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.159 4.242 9.590 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.780 4.129 7.926 1.00 0.00 H new ATOM 372 N ILE A 149 -1.228 3.935 5.816 1.00 0.00 N ATOM 373 CA ILE A 149 -1.514 4.350 4.448 1.00 0.00 C ATOM 374 C ILE A 149 -2.976 4.095 4.092 1.00 0.00 C ATOM 375 O ILE A 149 -3.486 2.990 4.276 1.00 0.00 O ATOM 376 CB ILE A 149 -0.614 3.613 3.436 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.856 3.738 3.841 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.828 4.164 2.034 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.711 2.578 3.380 1.00 0.00 C ATOM 0 H ILE A 149 -1.545 2.993 6.047 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.309 5.419 4.392 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.885 2.557 3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.260 4.663 3.430 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.920 3.817 4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.185 3.633 1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.870 4.029 1.745 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.582 5.226 2.019 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.740 2.734 3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.332 1.652 3.812 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.678 2.511 2.293 1.00 0.00 H new ATOM 495 N LEU A 158 -4.746 -1.155 0.336 1.00 0.00 N ATOM 496 CA LEU A 158 -4.093 -0.068 -0.380 1.00 0.00 C ATOM 497 C LEU A 158 -3.454 -0.604 -1.661 1.00 0.00 C ATOM 498 O LEU A 158 -2.802 -1.648 -1.649 1.00 0.00 O ATOM 499 CB LEU A 158 -3.074 0.619 0.553 1.00 0.00 C ATOM 500 CG LEU A 158 -1.625 0.711 0.059 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.378 2.051 -0.615 1.00 0.00 C ATOM 502 CD2 LEU A 158 -0.658 0.522 1.220 1.00 0.00 C ATOM 0 HA LEU A 158 -4.822 0.686 -0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.428 1.630 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.074 0.087 1.504 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.458 -0.082 -0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.345 2.100 -0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -2.050 2.160 -1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.561 2.856 0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 158 0.367 0.590 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -0.829 1.298 1.966 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -0.818 -0.457 1.671 1.00 0.00 H new ATOM 514 N THR A 159 -3.669 0.100 -2.770 1.00 0.00 N ATOM 515 CA THR A 159 -3.138 -0.329 -4.064 1.00 0.00 C ATOM 516 C THR A 159 -1.926 0.498 -4.478 1.00 0.00 C ATOM 517 O THR A 159 -1.539 1.434 -3.784 1.00 0.00 O ATOM 518 CB THR A 159 -4.224 -0.242 -5.134 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.432 1.100 -5.533 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.554 -0.796 -4.671 1.00 0.00 C ATOM 0 H THR A 159 -4.205 0.967 -2.800 1.00 0.00 H new ATOM 0 HA THR A 159 -2.814 -1.365 -3.962 1.00 0.00 H new ATOM 0 HB THR A 159 -3.862 -0.845 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.358 1.167 -6.508 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.285 -0.706 -5.475 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.437 -1.846 -4.402 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.899 -0.235 -3.802 1.00 0.00 H new ATOM 528 N ARG A 160 -1.335 0.139 -5.619 1.00 0.00 N ATOM 529 CA ARG A 160 -0.152 0.830 -6.129 1.00 0.00 C ATOM 530 C ARG A 160 -0.413 2.322 -6.283 1.00 0.00 C ATOM 531 O ARG A 160 0.491 3.139 -6.108 1.00 0.00 O ATOM 532 CB ARG A 160 0.260 0.237 -7.477 1.00 0.00 C ATOM 533 CG ARG A 160 -0.772 0.442 -8.574 1.00 0.00 C ATOM 534 CD ARG A 160 -0.394 -0.304 -9.844 1.00 0.00 C ATOM 535 NE ARG A 160 -1.385 -0.124 -10.901 1.00 0.00 N ATOM 536 CZ ARG A 160 -1.558 1.015 -11.571 1.00 0.00 C ATOM 537 NH1 ARG A 160 -0.810 2.075 -11.295 1.00 0.00 N ATOM 538 NH2 ARG A 160 -2.483 1.092 -12.518 1.00 0.00 N ATOM 0 H ARG A 160 -1.658 -0.629 -6.208 1.00 0.00 H new ATOM 0 HA ARG A 160 0.655 0.694 -5.409 1.00 0.00 H new ATOM 0 HB2 ARG A 160 1.203 0.686 -7.789 1.00 0.00 H new ATOM 0 HB3 ARG A 160 0.440 -0.831 -7.355 1.00 0.00 H new ATOM 0 HG2 ARG A 160 -1.747 0.099 -8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 160 -0.867 1.506 -8.791 1.00 0.00 H new ATOM 0 HD2 ARG A 160 0.577 0.046 -10.194 1.00 0.00 H new ATOM 0 HD3 ARG A 160 -0.289 -1.366 -9.623 1.00 0.00 H new ATOM 0 HE ARG A 160 -1.980 -0.917 -11.141 1.00 0.00 H new ATOM 0 HH11 ARG A 160 -0.098 2.021 -10.567 1.00 0.00 H new ATOM 0 HH12 ARG A 160 -0.947 2.944 -11.811 1.00 0.00 H new ATOM 0 HH21 ARG A 160 -3.061 0.280 -12.733 1.00 0.00 H new ATOM 0 HH22 ARG A 160 -2.616 1.963 -13.031 1.00 0.00 H new ATOM 552 N GLU A 161 -1.651 2.676 -6.592 1.00 0.00 N ATOM 553 CA GLU A 161 -2.017 4.075 -6.743 1.00 0.00 C ATOM 554 C GLU A 161 -2.089 4.743 -5.374 1.00 0.00 C ATOM 555 O GLU A 161 -1.765 5.923 -5.221 1.00 0.00 O ATOM 556 CB GLU A 161 -3.352 4.214 -7.482 1.00 0.00 C ATOM 557 CG GLU A 161 -4.562 3.781 -6.668 1.00 0.00 C ATOM 558 CD GLU A 161 -5.480 2.849 -7.434 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.974 1.874 -8.028 1.00 0.00 O ATOM 560 OE2 GLU A 161 -6.705 3.093 -7.439 1.00 0.00 O ATOM 0 H GLU A 161 -2.415 2.018 -6.742 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.252 4.572 -7.339 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.482 5.254 -7.781 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.312 3.622 -8.396 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -4.224 3.285 -5.758 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -5.122 4.664 -6.360 1.00 0.00 H new ATOM 567 N ASP A 162 -2.509 3.973 -4.375 1.00 0.00 N ATOM 568 CA ASP A 162 -2.616 4.483 -3.017 1.00 0.00 C ATOM 569 C ASP A 162 -1.233 4.615 -2.390 1.00 0.00 C ATOM 570 O ASP A 162 -0.984 5.530 -1.602 1.00 0.00 O ATOM 571 CB ASP A 162 -3.502 3.566 -2.171 1.00 0.00 C ATOM 572 CG ASP A 162 -4.957 3.622 -2.588 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.525 4.735 -2.613 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.530 2.554 -2.890 1.00 0.00 O ATOM 0 H ASP A 162 -2.780 2.995 -4.482 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.076 5.471 -3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.142 2.540 -2.254 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.416 3.850 -1.122 1.00 0.00 H new ATOM 579 N VAL A 163 -0.326 3.711 -2.756 1.00 0.00 N ATOM 580 CA VAL A 163 1.035 3.759 -2.227 1.00 0.00 C ATOM 581 C VAL A 163 1.798 4.903 -2.876 1.00 0.00 C ATOM 582 O VAL A 163 2.469 5.673 -2.195 1.00 0.00 O ATOM 583 CB VAL A 163 1.842 2.448 -2.438 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.572 2.067 -1.161 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.966 1.302 -2.901 1.00 0.00 C ATOM 0 H VAL A 163 -0.505 2.947 -3.407 1.00 0.00 H new ATOM 0 HA VAL A 163 0.931 3.903 -1.152 1.00 0.00 H new ATOM 0 HB VAL A 163 2.569 2.640 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 163 3.133 1.147 -1.323 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.259 2.866 -0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.849 1.914 -0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.576 0.409 -3.034 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.196 1.108 -2.154 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.495 1.564 -3.848 1.00 0.00 H new ATOM 595 N GLU A 164 1.683 5.022 -4.199 1.00 0.00 N ATOM 596 CA GLU A 164 2.361 6.090 -4.920 1.00 0.00 C ATOM 597 C GLU A 164 1.890 7.442 -4.403 1.00 0.00 C ATOM 598 O GLU A 164 2.691 8.352 -4.188 1.00 0.00 O ATOM 599 CB GLU A 164 2.117 5.973 -6.428 1.00 0.00 C ATOM 600 CG GLU A 164 0.714 6.371 -6.855 1.00 0.00 C ATOM 601 CD GLU A 164 0.527 6.326 -8.358 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.001 5.355 -8.986 1.00 0.00 O ATOM 603 OE2 GLU A 164 -0.092 7.260 -8.908 1.00 0.00 O ATOM 0 H GLU A 164 1.131 4.396 -4.785 1.00 0.00 H new ATOM 0 HA GLU A 164 3.434 6.000 -4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.838 6.600 -6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.303 4.945 -6.738 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.008 5.705 -6.383 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.501 7.378 -6.496 1.00 0.00 H new ATOM 610 N LYS A 165 0.584 7.558 -4.183 1.00 0.00 N ATOM 611 CA LYS A 165 0.009 8.790 -3.664 1.00 0.00 C ATOM 612 C LYS A 165 0.561 9.067 -2.271 1.00 0.00 C ATOM 613 O LYS A 165 0.889 10.203 -1.932 1.00 0.00 O ATOM 614 CB LYS A 165 -1.517 8.692 -3.618 1.00 0.00 C ATOM 615 CG LYS A 165 -2.181 8.866 -4.973 1.00 0.00 C ATOM 616 CD LYS A 165 -2.189 10.322 -5.407 1.00 0.00 C ATOM 617 CE LYS A 165 -3.262 10.586 -6.450 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.630 10.536 -5.864 1.00 0.00 N ATOM 0 H LYS A 165 -0.093 6.815 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 165 0.280 9.612 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.798 7.722 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.901 9.450 -2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.655 8.267 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -3.204 8.493 -4.928 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.358 10.960 -4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -1.213 10.587 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -3.096 11.564 -6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.182 9.848 -7.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.300 11.008 -6.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.916 9.545 -5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.631 11.020 -4.944 1.00 0.00 H new ATOM 632 N HIS A 166 0.670 8.007 -1.476 1.00 0.00 N ATOM 633 CA HIS A 166 1.197 8.110 -0.121 1.00 0.00 C ATOM 634 C HIS A 166 2.704 8.346 -0.154 1.00 0.00 C ATOM 635 O HIS A 166 3.256 9.044 0.695 1.00 0.00 O ATOM 636 CB HIS A 166 0.890 6.831 0.662 1.00 0.00 C ATOM 637 CG HIS A 166 1.430 6.838 2.059 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.669 7.170 3.160 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.665 6.549 2.531 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.414 7.087 4.249 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.629 6.712 3.894 1.00 0.00 N ATOM 0 H HIS A 166 0.399 7.063 -1.749 1.00 0.00 H new ATOM 0 HA HIS A 166 0.718 8.955 0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.190 6.689 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.305 5.978 0.125 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.520 6.246 1.945 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.085 7.291 5.257 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.414 6.567 4.529 1.00 0.00 H new ATOM 650 N LEU A 167 3.358 7.748 -1.144 1.00 0.00 N ATOM 651 CA LEU A 167 4.801 7.874 -1.308 1.00 0.00 C ATOM 652 C LEU A 167 5.206 9.336 -1.464 1.00 0.00 C ATOM 653 O LEU A 167 6.299 9.735 -1.062 1.00 0.00 O ATOM 654 CB LEU A 167 5.261 7.070 -2.526 1.00 0.00 C ATOM 655 CG LEU A 167 5.466 5.572 -2.279 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.894 4.876 -3.562 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.495 5.349 -1.181 1.00 0.00 C ATOM 0 H LEU A 167 2.907 7.167 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 167 5.283 7.479 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.526 7.194 -3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.198 7.494 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 167 4.519 5.142 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 167 6.035 3.813 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 167 5.124 5.008 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.830 5.308 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.628 4.279 -1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.446 5.792 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.150 5.816 -0.258 1.00 0.00 H new ATOM 669 N ALA A 168 4.318 10.130 -2.051 1.00 0.00 N ATOM 670 CA ALA A 168 4.582 11.549 -2.261 1.00 0.00 C ATOM 671 C ALA A 168 4.171 12.370 -1.042 1.00 0.00 C ATOM 672 O ALA A 168 4.749 13.421 -0.767 1.00 0.00 O ATOM 673 CB ALA A 168 3.853 12.043 -3.502 1.00 0.00 C ATOM 0 H ALA A 168 3.409 9.816 -2.390 1.00 0.00 H new ATOM 0 HA ALA A 168 5.655 11.676 -2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.059 13.104 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.197 11.484 -4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.780 11.895 -3.377 1.00 0.00 H new