USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 234 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 263 SER OG : rot 180:sc= -1.06 USER MOD Set 1.2: A 266 ASN : amide:sc= -1.82 K(o=-2.9,f=0.65) USER MOD Single : A 250 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 252 ASN : amide:sc= -0.577 X(o=-0.58,f=-0.33) USER MOD Single : A 256 HIS : no HD1:sc= -1.97! K(o=-2!,f=-0.36) USER MOD Single : A 270 THR OG1 : rot 180:sc= 0 USER MOD Single : A 274 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 275 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 276 LYS NZ :NH3+ -152:sc= -0.0776 (180deg=-0.548) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 250 40.227 7.748 -9.982 1.00 0.00 N ATOM 2 CA HIS A 250 41.613 8.000 -10.469 1.00 0.00 C ATOM 3 C HIS A 250 42.073 9.376 -9.998 1.00 0.00 C ATOM 4 O HIS A 250 41.344 10.360 -10.127 1.00 0.00 O ATOM 5 CB HIS A 250 41.633 7.940 -11.998 1.00 0.00 C ATOM 6 CG HIS A 250 42.441 6.753 -12.443 1.00 0.00 C ATOM 7 ND1 HIS A 250 41.925 5.782 -13.287 1.00 0.00 N ATOM 8 CD2 HIS A 250 43.731 6.366 -12.172 1.00 0.00 C ATOM 9 CE1 HIS A 250 42.890 4.867 -13.492 1.00 0.00 C ATOM 10 NE2 HIS A 250 44.011 5.175 -12.835 1.00 0.00 N ATOM 0 HA HIS A 250 42.286 7.241 -10.071 1.00 0.00 H new ATOM 0 HB2 HIS A 250 40.616 7.866 -12.383 1.00 0.00 H new ATOM 0 HB3 HIS A 250 42.061 8.857 -12.403 1.00 0.00 H new ATOM 0 HD2 HIS A 250 44.422 6.904 -11.541 1.00 0.00 H new ATOM 0 HE1 HIS A 250 42.772 3.991 -14.112 1.00 0.00 H new ATOM 0 HE2 HIS A 250 44.885 4.650 -12.822 1.00 0.00 H new ATOM 20 N ILE A 251 43.285 9.434 -9.453 1.00 0.00 N ATOM 21 CA ILE A 251 43.839 10.693 -8.965 1.00 0.00 C ATOM 22 C ILE A 251 45.233 10.921 -9.544 1.00 0.00 C ATOM 23 O ILE A 251 46.236 10.822 -8.838 1.00 0.00 O ATOM 24 CB ILE A 251 43.910 10.687 -7.434 1.00 0.00 C ATOM 25 CG1 ILE A 251 44.164 9.256 -6.931 1.00 0.00 C ATOM 26 CG2 ILE A 251 42.597 11.224 -6.857 1.00 0.00 C ATOM 27 CD1 ILE A 251 42.837 8.536 -6.664 1.00 0.00 C ATOM 0 H ILE A 251 43.900 8.628 -9.339 1.00 0.00 H new ATOM 0 HA ILE A 251 43.184 11.503 -9.287 1.00 0.00 H new ATOM 0 HB ILE A 251 44.730 11.326 -7.106 1.00 0.00 H new ATOM 0 HG12 ILE A 251 44.743 8.702 -7.670 1.00 0.00 H new ATOM 0 HG13 ILE A 251 44.758 9.286 -6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 251 42.649 11.219 -5.768 1.00 0.00 H new ATOM 0 HG22 ILE A 251 42.435 12.243 -7.208 1.00 0.00 H new ATOM 0 HG23 ILE A 251 41.771 10.592 -7.184 1.00 0.00 H new ATOM 0 HD11 ILE A 251 43.037 7.525 -6.309 1.00 0.00 H new ATOM 0 HD12 ILE A 251 42.273 9.082 -5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 251 42.257 8.489 -7.586 1.00 0.00 H new ATOM 39 N ASN A 252 45.283 11.226 -10.836 1.00 0.00 N ATOM 40 CA ASN A 252 46.554 11.468 -11.510 1.00 0.00 C ATOM 41 C ASN A 252 47.152 12.797 -11.058 1.00 0.00 C ATOM 42 O ASN A 252 48.115 13.288 -11.647 1.00 0.00 O ATOM 43 CB ASN A 252 46.348 11.484 -13.025 1.00 0.00 C ATOM 44 CG ASN A 252 46.174 12.917 -13.517 1.00 0.00 C ATOM 45 OD1 ASN A 252 46.962 13.393 -14.333 1.00 0.00 O ATOM 46 ND2 ASN A 252 45.179 13.634 -13.071 1.00 0.00 N ATOM 0 H ASN A 252 44.462 11.311 -11.436 1.00 0.00 H new ATOM 0 HA ASN A 252 47.243 10.665 -11.249 1.00 0.00 H new ATOM 0 HB2 ASN A 252 47.202 11.023 -13.521 1.00 0.00 H new ATOM 0 HB3 ASN A 252 45.470 10.893 -13.286 1.00 0.00 H new ATOM 0 HD21 ASN A 252 45.053 14.592 -13.399 1.00 0.00 H new ATOM 0 HD22 ASN A 252 44.527 13.237 -12.394 1.00 0.00 H new ATOM 53 N GLU A 253 46.579 13.367 -10.004 1.00 0.00 N ATOM 54 CA GLU A 253 47.068 14.634 -9.473 1.00 0.00 C ATOM 55 C GLU A 253 47.978 14.367 -8.288 1.00 0.00 C ATOM 56 O GLU A 253 48.965 15.069 -8.067 1.00 0.00 O ATOM 57 CB GLU A 253 45.903 15.530 -9.035 1.00 0.00 C ATOM 58 CG GLU A 253 44.594 14.734 -9.033 1.00 0.00 C ATOM 59 CD GLU A 253 43.448 15.627 -8.572 1.00 0.00 C ATOM 60 OE1 GLU A 253 43.608 16.287 -7.559 1.00 0.00 O ATOM 61 OE2 GLU A 253 42.427 15.641 -9.241 1.00 0.00 O ATOM 0 H GLU A 253 45.781 12.975 -9.503 1.00 0.00 H new ATOM 0 HA GLU A 253 47.622 15.149 -10.258 1.00 0.00 H new ATOM 0 HB2 GLU A 253 46.096 15.929 -8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 253 45.817 16.383 -9.709 1.00 0.00 H new ATOM 0 HG2 GLU A 253 44.389 14.351 -10.033 1.00 0.00 H new ATOM 0 HG3 GLU A 253 44.683 13.871 -8.373 1.00 0.00 H new ATOM 68 N LEU A 254 47.634 13.332 -7.537 1.00 0.00 N ATOM 69 CA LEU A 254 48.413 12.944 -6.375 1.00 0.00 C ATOM 70 C LEU A 254 49.717 12.289 -6.812 1.00 0.00 C ATOM 71 O LEU A 254 50.370 11.625 -6.021 1.00 0.00 O ATOM 72 CB LEU A 254 47.610 11.972 -5.510 1.00 0.00 C ATOM 73 CG LEU A 254 46.726 12.760 -4.542 1.00 0.00 C ATOM 74 CD1 LEU A 254 45.885 13.771 -5.325 1.00 0.00 C ATOM 75 CD2 LEU A 254 45.801 11.796 -3.798 1.00 0.00 C ATOM 0 H LEU A 254 46.818 12.746 -7.713 1.00 0.00 H new ATOM 0 HA LEU A 254 48.643 13.836 -5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 254 46.995 11.331 -6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 254 48.285 11.320 -4.955 1.00 0.00 H new ATOM 0 HG LEU A 254 47.354 13.289 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 254 45.255 14.332 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 254 46.544 14.458 -5.856 1.00 0.00 H new ATOM 0 HD13 LEU A 254 45.257 13.243 -6.042 1.00 0.00 H new ATOM 0 HD21 LEU A 254 45.171 12.357 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 254 45.173 11.268 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 254 46.399 11.076 -3.240 1.00 0.00 H new ATOM 87 N LEU A 255 50.073 12.474 -8.084 1.00 0.00 N ATOM 88 CA LEU A 255 51.299 11.892 -8.635 1.00 0.00 C ATOM 89 C LEU A 255 52.400 11.817 -7.578 1.00 0.00 C ATOM 90 O LEU A 255 53.244 10.921 -7.612 1.00 0.00 O ATOM 91 CB LEU A 255 51.785 12.729 -9.819 1.00 0.00 C ATOM 92 CG LEU A 255 52.730 11.893 -10.682 1.00 0.00 C ATOM 93 CD1 LEU A 255 51.933 11.193 -11.784 1.00 0.00 C ATOM 94 CD2 LEU A 255 53.781 12.805 -11.318 1.00 0.00 C ATOM 0 H LEU A 255 49.531 13.022 -8.752 1.00 0.00 H new ATOM 0 HA LEU A 255 51.071 10.879 -8.967 1.00 0.00 H new ATOM 0 HB2 LEU A 255 50.935 13.066 -10.413 1.00 0.00 H new ATOM 0 HB3 LEU A 255 52.297 13.622 -9.461 1.00 0.00 H new ATOM 0 HG LEU A 255 53.223 11.146 -10.059 1.00 0.00 H new ATOM 0 HD11 LEU A 255 52.608 10.597 -12.399 1.00 0.00 H new ATOM 0 HD12 LEU A 255 51.183 10.543 -11.334 1.00 0.00 H new ATOM 0 HD13 LEU A 255 51.439 11.940 -12.406 1.00 0.00 H new ATOM 0 HD21 LEU A 255 54.455 12.209 -11.933 1.00 0.00 H new ATOM 0 HD22 LEU A 255 53.287 13.552 -11.939 1.00 0.00 H new ATOM 0 HD23 LEU A 255 54.351 13.305 -10.535 1.00 0.00 H new ATOM 106 N HIS A 256 52.377 12.753 -6.635 1.00 0.00 N ATOM 107 CA HIS A 256 53.370 12.771 -5.566 1.00 0.00 C ATOM 108 C HIS A 256 52.986 11.773 -4.478 1.00 0.00 C ATOM 109 O HIS A 256 53.817 10.990 -4.017 1.00 0.00 O ATOM 110 CB HIS A 256 53.469 14.175 -4.966 1.00 0.00 C ATOM 111 CG HIS A 256 53.660 15.181 -6.066 1.00 0.00 C ATOM 112 ND1 HIS A 256 54.767 16.013 -6.124 1.00 0.00 N ATOM 113 CD2 HIS A 256 52.893 15.502 -7.160 1.00 0.00 C ATOM 114 CE1 HIS A 256 54.637 16.786 -7.217 1.00 0.00 C ATOM 115 NE2 HIS A 256 53.512 16.516 -7.885 1.00 0.00 N ATOM 0 H HIS A 256 51.688 13.504 -6.588 1.00 0.00 H new ATOM 0 HA HIS A 256 54.338 12.491 -5.982 1.00 0.00 H new ATOM 0 HB2 HIS A 256 52.565 14.405 -4.402 1.00 0.00 H new ATOM 0 HB3 HIS A 256 54.303 14.224 -4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 256 51.953 15.038 -7.418 1.00 0.00 H new ATOM 0 HE1 HIS A 256 55.355 17.534 -7.518 1.00 0.00 H new ATOM 0 HE2 HIS A 256 53.179 16.958 -8.742 1.00 0.00 H new ATOM 123 N ILE A 257 51.717 11.802 -4.079 1.00 0.00 N ATOM 124 CA ILE A 257 51.221 10.895 -3.051 1.00 0.00 C ATOM 125 C ILE A 257 50.799 9.560 -3.667 1.00 0.00 C ATOM 126 O ILE A 257 51.111 8.499 -3.128 1.00 0.00 O ATOM 127 CB ILE A 257 50.033 11.527 -2.324 1.00 0.00 C ATOM 128 CG1 ILE A 257 50.548 12.486 -1.248 1.00 0.00 C ATOM 129 CG2 ILE A 257 49.191 10.431 -1.666 1.00 0.00 C ATOM 130 CD1 ILE A 257 51.437 13.549 -1.895 1.00 0.00 C ATOM 0 H ILE A 257 51.016 12.442 -4.452 1.00 0.00 H new ATOM 0 HA ILE A 257 52.024 10.712 -2.338 1.00 0.00 H new ATOM 0 HB ILE A 257 49.420 12.074 -3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 257 49.710 12.960 -0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 257 51.111 11.935 -0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 257 48.345 10.883 -1.149 1.00 0.00 H new ATOM 0 HG22 ILE A 257 48.825 9.746 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 257 49.803 9.882 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 257 51.804 14.232 -1.129 1.00 0.00 H new ATOM 0 HD12 ILE A 257 52.282 13.067 -2.386 1.00 0.00 H new ATOM 0 HD13 ILE A 257 50.859 14.107 -2.632 1.00 0.00 H new ATOM 142 N LEU A 258 50.088 9.623 -4.797 1.00 0.00 N ATOM 143 CA LEU A 258 49.630 8.416 -5.480 1.00 0.00 C ATOM 144 C LEU A 258 50.677 7.308 -5.385 1.00 0.00 C ATOM 145 O LEU A 258 50.343 6.123 -5.378 1.00 0.00 O ATOM 146 CB LEU A 258 49.351 8.730 -6.952 1.00 0.00 C ATOM 147 CG LEU A 258 48.974 7.445 -7.694 1.00 0.00 C ATOM 148 CD1 LEU A 258 47.780 7.717 -8.610 1.00 0.00 C ATOM 149 CD2 LEU A 258 50.162 6.975 -8.537 1.00 0.00 C ATOM 0 H LEU A 258 49.820 10.494 -5.254 1.00 0.00 H new ATOM 0 HA LEU A 258 48.715 8.073 -4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 258 48.543 9.457 -7.031 1.00 0.00 H new ATOM 0 HB3 LEU A 258 50.231 9.181 -7.410 1.00 0.00 H new ATOM 0 HG LEU A 258 48.711 6.673 -6.971 1.00 0.00 H new ATOM 0 HD11 LEU A 258 47.511 6.802 -9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 258 46.933 8.053 -8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 258 48.044 8.489 -9.332 1.00 0.00 H new ATOM 0 HD21 LEU A 258 49.894 6.060 -9.065 1.00 0.00 H new ATOM 0 HD22 LEU A 258 50.424 7.748 -9.260 1.00 0.00 H new ATOM 0 HD23 LEU A 258 51.015 6.782 -7.887 1.00 0.00 H new ATOM 161 N VAL A 259 51.944 7.704 -5.312 1.00 0.00 N ATOM 162 CA VAL A 259 53.031 6.736 -5.217 1.00 0.00 C ATOM 163 C VAL A 259 52.922 5.931 -3.928 1.00 0.00 C ATOM 164 O VAL A 259 52.694 4.721 -3.957 1.00 0.00 O ATOM 165 CB VAL A 259 54.378 7.459 -5.259 1.00 0.00 C ATOM 166 CG1 VAL A 259 55.497 6.441 -5.486 1.00 0.00 C ATOM 167 CG2 VAL A 259 54.376 8.476 -6.402 1.00 0.00 C ATOM 0 H VAL A 259 52.242 8.680 -5.317 1.00 0.00 H new ATOM 0 HA VAL A 259 52.959 6.053 -6.063 1.00 0.00 H new ATOM 0 HB VAL A 259 54.542 7.975 -4.313 1.00 0.00 H new ATOM 0 HG11 VAL A 259 56.457 6.956 -5.516 1.00 0.00 H new ATOM 0 HG12 VAL A 259 55.500 5.716 -4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 259 55.333 5.925 -6.432 1.00 0.00 H new ATOM 0 HG21 VAL A 259 55.336 8.991 -6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 259 54.211 7.960 -7.348 1.00 0.00 H new ATOM 0 HG23 VAL A 259 53.579 9.202 -6.241 1.00 0.00 H new ATOM 177 N PHE A 260 53.089 6.608 -2.796 1.00 0.00 N ATOM 178 CA PHE A 260 53.007 5.944 -1.500 1.00 0.00 C ATOM 179 C PHE A 260 51.553 5.688 -1.119 1.00 0.00 C ATOM 180 O PHE A 260 51.138 4.543 -0.950 1.00 0.00 O ATOM 181 CB PHE A 260 53.674 6.807 -0.427 1.00 0.00 C ATOM 182 CG PHE A 260 54.461 7.912 -1.087 1.00 0.00 C ATOM 183 CD1 PHE A 260 55.668 7.623 -1.735 1.00 0.00 C ATOM 184 CD2 PHE A 260 53.982 9.228 -1.053 1.00 0.00 C ATOM 185 CE1 PHE A 260 56.397 8.649 -2.348 1.00 0.00 C ATOM 186 CE2 PHE A 260 54.712 10.254 -1.666 1.00 0.00 C ATOM 187 CZ PHE A 260 55.919 9.965 -2.313 1.00 0.00 C ATOM 0 H PHE A 260 53.281 7.609 -2.750 1.00 0.00 H new ATOM 0 HA PHE A 260 53.525 4.988 -1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 260 52.919 7.230 0.236 1.00 0.00 H new ATOM 0 HB3 PHE A 260 54.333 6.195 0.189 1.00 0.00 H new ATOM 0 HD1 PHE A 260 56.037 6.608 -1.762 1.00 0.00 H new ATOM 0 HD2 PHE A 260 53.050 9.451 -0.554 1.00 0.00 H new ATOM 0 HE1 PHE A 260 57.328 8.426 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 260 54.343 11.269 -1.639 1.00 0.00 H new ATOM 0 HZ PHE A 260 56.482 10.757 -2.785 1.00 0.00 H new ATOM 197 N GLY A 261 50.784 6.764 -0.984 1.00 0.00 N ATOM 198 CA GLY A 261 49.376 6.643 -0.621 1.00 0.00 C ATOM 199 C GLY A 261 49.204 5.729 0.587 1.00 0.00 C ATOM 200 O GLY A 261 49.040 4.517 0.442 1.00 0.00 O ATOM 0 H GLY A 261 51.108 7.722 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 261 48.968 7.629 -0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 261 48.811 6.248 -1.465 1.00 0.00 H new ATOM 204 N GLU A 262 49.245 6.317 1.778 1.00 0.00 N ATOM 205 CA GLU A 262 49.093 5.546 3.007 1.00 0.00 C ATOM 206 C GLU A 262 47.649 5.592 3.500 1.00 0.00 C ATOM 207 O GLU A 262 47.049 4.557 3.789 1.00 0.00 O ATOM 208 CB GLU A 262 50.021 6.103 4.090 1.00 0.00 C ATOM 209 CG GLU A 262 51.475 5.966 3.637 1.00 0.00 C ATOM 210 CD GLU A 262 52.188 7.307 3.757 1.00 0.00 C ATOM 211 OE1 GLU A 262 52.643 7.619 4.846 1.00 0.00 O ATOM 212 OE2 GLU A 262 52.269 8.006 2.760 1.00 0.00 O ATOM 0 H GLU A 262 49.381 7.318 1.918 1.00 0.00 H new ATOM 0 HA GLU A 262 49.358 4.510 2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 262 49.786 7.150 4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 262 49.869 5.566 5.026 1.00 0.00 H new ATOM 0 HG2 GLU A 262 51.985 5.218 4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 262 51.511 5.617 2.605 1.00 0.00 H new ATOM 219 N SER A 263 47.102 6.800 3.599 1.00 0.00 N ATOM 220 CA SER A 263 45.730 6.975 4.066 1.00 0.00 C ATOM 221 C SER A 263 44.741 6.857 2.909 1.00 0.00 C ATOM 222 O SER A 263 43.542 7.069 3.085 1.00 0.00 O ATOM 223 CB SER A 263 45.577 8.343 4.729 1.00 0.00 C ATOM 224 OG SER A 263 44.308 8.417 5.367 1.00 0.00 O ATOM 0 H SER A 263 47.584 7.668 3.364 1.00 0.00 H new ATOM 0 HA SER A 263 45.514 6.190 4.790 1.00 0.00 H new ATOM 0 HB2 SER A 263 46.373 8.498 5.458 1.00 0.00 H new ATOM 0 HB3 SER A 263 45.669 9.133 3.984 1.00 0.00 H new ATOM 0 HG SER A 263 44.207 9.293 5.794 1.00 0.00 H new ATOM 230 N LEU A 264 45.252 6.529 1.727 1.00 0.00 N ATOM 231 CA LEU A 264 44.403 6.395 0.545 1.00 0.00 C ATOM 232 C LEU A 264 43.106 5.656 0.876 1.00 0.00 C ATOM 233 O LEU A 264 42.141 5.715 0.115 1.00 0.00 O ATOM 234 CB LEU A 264 45.162 5.662 -0.574 1.00 0.00 C ATOM 235 CG LEU A 264 45.321 4.168 -0.248 1.00 0.00 C ATOM 236 CD1 LEU A 264 46.149 3.500 -1.346 1.00 0.00 C ATOM 237 CD2 LEU A 264 46.041 3.999 1.093 1.00 0.00 C ATOM 0 H LEU A 264 46.243 6.352 1.561 1.00 0.00 H new ATOM 0 HA LEU A 264 44.142 7.396 0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 264 44.627 5.777 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 264 46.144 6.115 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 264 44.335 3.707 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 264 46.265 2.440 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 264 45.642 3.613 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 264 47.131 3.970 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 264 46.150 2.938 1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 264 47.027 4.461 1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 264 45.460 4.478 1.881 1.00 0.00 H new ATOM 249 N LEU A 265 43.090 4.961 2.009 1.00 0.00 N ATOM 250 CA LEU A 265 41.905 4.218 2.421 1.00 0.00 C ATOM 251 C LEU A 265 40.856 5.162 3.004 1.00 0.00 C ATOM 252 O LEU A 265 39.764 4.736 3.378 1.00 0.00 O ATOM 253 CB LEU A 265 42.285 3.167 3.465 1.00 0.00 C ATOM 254 CG LEU A 265 42.882 3.858 4.692 1.00 0.00 C ATOM 255 CD1 LEU A 265 41.878 3.812 5.844 1.00 0.00 C ATOM 256 CD2 LEU A 265 44.167 3.137 5.107 1.00 0.00 C ATOM 0 H LEU A 265 43.878 4.897 2.654 1.00 0.00 H new ATOM 0 HA LEU A 265 41.486 3.724 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 265 41.406 2.590 3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 265 43.005 2.465 3.044 1.00 0.00 H new ATOM 0 HG LEU A 265 43.108 4.896 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 265 42.304 4.305 6.718 1.00 0.00 H new ATOM 0 HD12 LEU A 265 40.962 4.324 5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 265 41.651 2.774 6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 265 44.594 3.628 5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 265 43.940 2.099 5.349 1.00 0.00 H new ATOM 0 HD23 LEU A 265 44.884 3.170 4.287 1.00 0.00 H new ATOM 268 N ASN A 266 41.198 6.444 3.079 1.00 0.00 N ATOM 269 CA ASN A 266 40.279 7.439 3.619 1.00 0.00 C ATOM 270 C ASN A 266 39.415 8.030 2.510 1.00 0.00 C ATOM 271 O ASN A 266 38.196 7.854 2.498 1.00 0.00 O ATOM 272 CB ASN A 266 41.065 8.557 4.307 1.00 0.00 C ATOM 273 CG ASN A 266 41.407 8.151 5.736 1.00 0.00 C ATOM 274 OD1 ASN A 266 41.047 8.849 6.683 1.00 0.00 O ATOM 275 ND2 ASN A 266 42.085 7.057 5.949 1.00 0.00 N ATOM 0 H ASN A 266 42.098 6.816 2.775 1.00 0.00 H new ATOM 0 HA ASN A 266 39.631 6.950 4.346 1.00 0.00 H new ATOM 0 HB2 ASN A 266 41.979 8.766 3.751 1.00 0.00 H new ATOM 0 HB3 ASN A 266 40.478 9.476 4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 266 42.318 6.779 6.902 1.00 0.00 H new ATOM 0 HD22 ASN A 266 42.382 6.480 5.162 1.00 0.00 H new ATOM 282 N ASP A 267 40.054 8.733 1.580 1.00 0.00 N ATOM 283 CA ASP A 267 39.333 9.349 0.472 1.00 0.00 C ATOM 284 C ASP A 267 38.569 8.295 -0.324 1.00 0.00 C ATOM 285 O ASP A 267 37.590 8.607 -1.001 1.00 0.00 O ATOM 286 CB ASP A 267 40.315 10.075 -0.449 1.00 0.00 C ATOM 287 CG ASP A 267 41.142 9.063 -1.233 1.00 0.00 C ATOM 288 OD1 ASP A 267 40.607 8.485 -2.166 1.00 0.00 O ATOM 289 OD2 ASP A 267 42.298 8.880 -0.891 1.00 0.00 O ATOM 0 H ASP A 267 41.062 8.889 1.571 1.00 0.00 H new ATOM 0 HA ASP A 267 38.620 10.065 0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 267 39.770 10.722 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 267 40.972 10.716 0.139 1.00 0.00 H new ATOM 294 N ALA A 268 39.026 7.049 -0.240 1.00 0.00 N ATOM 295 CA ALA A 268 38.380 5.955 -0.956 1.00 0.00 C ATOM 296 C ALA A 268 36.862 6.099 -0.904 1.00 0.00 C ATOM 297 O ALA A 268 36.156 5.682 -1.823 1.00 0.00 O ATOM 298 CB ALA A 268 38.788 4.615 -0.341 1.00 0.00 C ATOM 0 H ALA A 268 39.837 6.773 0.314 1.00 0.00 H new ATOM 0 HA ALA A 268 38.700 5.990 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 268 38.301 3.803 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 268 39.870 4.498 -0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 268 38.484 4.587 0.705 1.00 0.00 H new ATOM 304 N VAL A 269 36.367 6.692 0.177 1.00 0.00 N ATOM 305 CA VAL A 269 34.931 6.889 0.337 1.00 0.00 C ATOM 306 C VAL A 269 34.373 7.688 -0.835 1.00 0.00 C ATOM 307 O VAL A 269 33.160 7.767 -1.026 1.00 0.00 O ATOM 308 CB VAL A 269 34.651 7.630 1.647 1.00 0.00 C ATOM 309 CG1 VAL A 269 35.036 9.102 1.492 1.00 0.00 C ATOM 310 CG2 VAL A 269 33.162 7.528 1.986 1.00 0.00 C ATOM 0 H VAL A 269 36.933 7.042 0.950 1.00 0.00 H new ATOM 0 HA VAL A 269 34.444 5.914 0.363 1.00 0.00 H new ATOM 0 HB VAL A 269 35.238 7.181 2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 269 34.837 9.630 2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 269 36.096 9.177 1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 269 34.449 9.549 0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 269 32.964 8.056 2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 269 32.575 7.976 1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 269 32.885 6.480 2.097 1.00 0.00 H new ATOM 320 N THR A 270 35.270 8.275 -1.620 1.00 0.00 N ATOM 321 CA THR A 270 34.863 9.063 -2.776 1.00 0.00 C ATOM 322 C THR A 270 34.409 8.154 -3.912 1.00 0.00 C ATOM 323 O THR A 270 33.522 8.509 -4.688 1.00 0.00 O ATOM 324 CB THR A 270 36.029 9.933 -3.251 1.00 0.00 C ATOM 325 OG1 THR A 270 35.632 10.666 -4.402 1.00 0.00 O ATOM 326 CG2 THR A 270 37.225 9.044 -3.596 1.00 0.00 C ATOM 0 H THR A 270 36.279 8.220 -1.477 1.00 0.00 H new ATOM 0 HA THR A 270 34.029 9.701 -2.482 1.00 0.00 H new ATOM 0 HB THR A 270 36.312 10.626 -2.459 1.00 0.00 H new ATOM 0 HG1 THR A 270 36.377 11.225 -4.707 1.00 0.00 H new ATOM 0 HG21 THR A 270 38.054 9.665 -3.934 1.00 0.00 H new ATOM 0 HG22 THR A 270 37.528 8.483 -2.712 1.00 0.00 H new ATOM 0 HG23 THR A 270 36.946 8.349 -4.388 1.00 0.00 H new ATOM 334 N VAL A 271 35.023 6.978 -4.002 1.00 0.00 N ATOM 335 CA VAL A 271 34.675 6.022 -5.048 1.00 0.00 C ATOM 336 C VAL A 271 33.812 4.898 -4.481 1.00 0.00 C ATOM 337 O VAL A 271 32.729 4.615 -4.994 1.00 0.00 O ATOM 338 CB VAL A 271 35.946 5.432 -5.660 1.00 0.00 C ATOM 339 CG1 VAL A 271 35.600 4.716 -6.967 1.00 0.00 C ATOM 340 CG2 VAL A 271 36.942 6.558 -5.946 1.00 0.00 C ATOM 0 H VAL A 271 35.759 6.666 -3.368 1.00 0.00 H new ATOM 0 HA VAL A 271 34.110 6.545 -5.819 1.00 0.00 H new ATOM 0 HB VAL A 271 36.388 4.721 -4.963 1.00 0.00 H new ATOM 0 HG11 VAL A 271 36.506 4.296 -7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 271 34.889 3.915 -6.766 1.00 0.00 H new ATOM 0 HG13 VAL A 271 35.158 5.427 -7.665 1.00 0.00 H new ATOM 0 HG21 VAL A 271 37.849 6.139 -6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 271 36.498 7.268 -6.644 1.00 0.00 H new ATOM 0 HG23 VAL A 271 37.190 7.070 -5.016 1.00 0.00 H new ATOM 350 N VAL A 272 34.299 4.263 -3.420 1.00 0.00 N ATOM 351 CA VAL A 272 33.564 3.170 -2.791 1.00 0.00 C ATOM 352 C VAL A 272 32.151 3.614 -2.426 1.00 0.00 C ATOM 353 O VAL A 272 31.326 2.803 -2.002 1.00 0.00 O ATOM 354 CB VAL A 272 34.296 2.707 -1.531 1.00 0.00 C ATOM 355 CG1 VAL A 272 33.455 1.652 -0.810 1.00 0.00 C ATOM 356 CG2 VAL A 272 35.647 2.103 -1.921 1.00 0.00 C ATOM 0 H VAL A 272 35.192 4.484 -2.980 1.00 0.00 H new ATOM 0 HA VAL A 272 33.501 2.344 -3.500 1.00 0.00 H new ATOM 0 HB VAL A 272 34.455 3.558 -0.869 1.00 0.00 H new ATOM 0 HG11 VAL A 272 33.977 1.322 0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 272 32.492 2.081 -0.533 1.00 0.00 H new ATOM 0 HG13 VAL A 272 33.296 0.800 -1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 272 36.170 1.772 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 272 35.488 1.252 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 272 36.247 2.854 -2.435 1.00 0.00 H new ATOM 366 N LEU A 273 31.877 4.904 -2.593 1.00 0.00 N ATOM 367 CA LEU A 273 30.558 5.441 -2.278 1.00 0.00 C ATOM 368 C LEU A 273 29.520 4.918 -3.264 1.00 0.00 C ATOM 369 O LEU A 273 28.711 4.052 -2.928 1.00 0.00 O ATOM 370 CB LEU A 273 30.591 6.971 -2.330 1.00 0.00 C ATOM 371 CG LEU A 273 30.353 7.537 -0.930 1.00 0.00 C ATOM 372 CD1 LEU A 273 30.565 9.052 -0.949 1.00 0.00 C ATOM 373 CD2 LEU A 273 28.917 7.230 -0.496 1.00 0.00 C ATOM 0 H LEU A 273 32.545 5.592 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 273 30.284 5.119 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 273 31.554 7.311 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 273 29.828 7.338 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 273 31.052 7.081 -0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 273 30.395 9.456 0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 273 31.586 9.273 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 273 29.865 9.509 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 273 28.745 7.633 0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 273 28.219 7.688 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 273 28.763 6.151 -0.483 1.00 0.00 H new ATOM 385 N TYR A 274 29.547 5.449 -4.482 1.00 0.00 N ATOM 386 CA TYR A 274 28.605 5.027 -5.510 1.00 0.00 C ATOM 387 C TYR A 274 29.005 3.668 -6.074 1.00 0.00 C ATOM 388 O TYR A 274 28.154 2.818 -6.338 1.00 0.00 O ATOM 389 CB TYR A 274 28.570 6.057 -6.639 1.00 0.00 C ATOM 390 CG TYR A 274 29.966 6.264 -7.175 1.00 0.00 C ATOM 391 CD1 TYR A 274 30.488 5.380 -8.127 1.00 0.00 C ATOM 392 CD2 TYR A 274 30.738 7.340 -6.719 1.00 0.00 C ATOM 393 CE1 TYR A 274 31.784 5.573 -8.624 1.00 0.00 C ATOM 394 CE2 TYR A 274 32.032 7.533 -7.217 1.00 0.00 C ATOM 395 CZ TYR A 274 32.555 6.649 -8.168 1.00 0.00 C ATOM 396 OH TYR A 274 33.831 6.838 -8.658 1.00 0.00 O ATOM 0 H TYR A 274 30.207 6.168 -4.779 1.00 0.00 H new ATOM 0 HA TYR A 274 27.615 4.946 -5.060 1.00 0.00 H new ATOM 0 HB2 TYR A 274 27.910 5.716 -7.436 1.00 0.00 H new ATOM 0 HB3 TYR A 274 28.166 7.001 -6.272 1.00 0.00 H new ATOM 0 HD1 TYR A 274 29.892 4.550 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 274 30.335 8.021 -5.983 1.00 0.00 H new ATOM 0 HE1 TYR A 274 32.188 4.892 -9.358 1.00 0.00 H new ATOM 0 HE2 TYR A 274 32.627 8.364 -6.867 1.00 0.00 H new ATOM 0 HH TYR A 274 34.228 7.630 -8.239 1.00 0.00 H new ATOM 406 N LYS A 275 30.307 3.472 -6.255 1.00 0.00 N ATOM 407 CA LYS A 275 30.814 2.214 -6.789 1.00 0.00 C ATOM 408 C LYS A 275 30.292 1.036 -5.972 1.00 0.00 C ATOM 409 O LYS A 275 30.314 -0.107 -6.427 1.00 0.00 O ATOM 410 CB LYS A 275 32.343 2.218 -6.763 1.00 0.00 C ATOM 411 CG LYS A 275 32.866 0.868 -7.261 1.00 0.00 C ATOM 412 CD LYS A 275 34.129 1.084 -8.098 1.00 0.00 C ATOM 413 CE LYS A 275 33.738 1.515 -9.513 1.00 0.00 C ATOM 414 NZ LYS A 275 33.739 0.327 -10.412 1.00 0.00 N ATOM 0 H LYS A 275 31.026 4.163 -6.041 1.00 0.00 H new ATOM 0 HA LYS A 275 30.467 2.109 -7.817 1.00 0.00 H new ATOM 0 HB2 LYS A 275 32.726 3.022 -7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 275 32.700 2.407 -5.750 1.00 0.00 H new ATOM 0 HG2 LYS A 275 33.085 0.217 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 275 32.103 0.369 -7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 275 34.758 1.845 -7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 275 34.715 0.165 -8.135 1.00 0.00 H new ATOM 0 HE2 LYS A 275 32.751 1.977 -9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 275 34.437 2.265 -9.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 275 33.473 0.619 -11.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 275 34.689 -0.095 -10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 275 33.055 -0.374 -10.062 1.00 0.00 H new ATOM 428 N LYS A 276 29.822 1.323 -4.763 1.00 0.00 N ATOM 429 CA LYS A 276 29.296 0.280 -3.891 1.00 0.00 C ATOM 430 C LYS A 276 27.773 0.247 -3.957 1.00 0.00 C ATOM 431 O LYS A 276 27.193 -0.672 -4.535 1.00 0.00 O ATOM 432 CB LYS A 276 29.741 0.532 -2.448 1.00 0.00 C ATOM 433 CG LYS A 276 29.182 -0.567 -1.543 1.00 0.00 C ATOM 434 CD LYS A 276 29.982 -0.612 -0.240 1.00 0.00 C ATOM 435 CE LYS A 276 31.154 -1.582 -0.394 1.00 0.00 C ATOM 436 NZ LYS A 276 30.639 -2.978 -0.457 1.00 0.00 N ATOM 0 H LYS A 276 29.794 2.262 -4.367 1.00 0.00 H new ATOM 0 HA LYS A 276 29.685 -0.681 -4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 276 30.829 0.548 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 276 29.389 1.508 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 276 28.130 -0.377 -1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 276 29.236 -1.531 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 276 30.350 0.384 0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 276 29.340 -0.928 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 276 31.716 -1.349 -1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 276 31.842 -1.474 0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 276 31.362 -3.631 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 276 29.778 -3.057 0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 276 30.417 -3.222 -1.443 1.00 0.00 H new HETATM 450 N NH2 A 277 27.087 1.204 -3.397 1.00 0.00 N TER 453 NH2 A 277