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 274 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 275 LYS NZ :NH3+ 163:sc= -0.0875 (180deg=-0.398) USER MOD Single : A 250 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-4.2!) USER MOD Single : A 252 ASN : amide:sc= -3.74! C(o=-3.7!,f=-2.5!) USER MOD Single : A 256 HIS : no HD1:sc= -0.0698 X(o=-0.07,f=0) USER MOD Single : A 263 SER OG : rot 108:sc= 0.43 USER MOD Single : A 266 ASN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 270 THR OG1 : rot 180:sc= 0 USER MOD Single : A 276 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 250 42.910 1.165 -17.638 1.00 0.00 N ATOM 2 CA HIS A 250 43.588 2.339 -17.021 1.00 0.00 C ATOM 3 C HIS A 250 44.676 1.853 -16.069 1.00 0.00 C ATOM 4 O HIS A 250 44.492 0.868 -15.355 1.00 0.00 O ATOM 5 CB HIS A 250 42.560 3.177 -16.259 1.00 0.00 C ATOM 6 CG HIS A 250 41.833 4.077 -17.221 1.00 0.00 C ATOM 7 ND1 HIS A 250 41.127 5.192 -16.799 1.00 0.00 N ATOM 8 CD2 HIS A 250 41.694 4.040 -18.587 1.00 0.00 C ATOM 9 CE1 HIS A 250 40.599 5.776 -17.891 1.00 0.00 C ATOM 10 NE2 HIS A 250 40.914 5.114 -19.007 1.00 0.00 N ATOM 0 HA HIS A 250 44.043 2.953 -17.799 1.00 0.00 H new ATOM 0 HB2 HIS A 250 41.851 2.526 -15.748 1.00 0.00 H new ATOM 0 HB3 HIS A 250 43.056 3.772 -15.492 1.00 0.00 H new ATOM 0 HD2 HIS A 250 42.124 3.292 -19.236 1.00 0.00 H new ATOM 0 HE1 HIS A 250 39.994 6.671 -17.867 1.00 0.00 H new ATOM 0 HE2 HIS A 250 40.642 5.346 -19.962 1.00 0.00 H new ATOM 20 N ILE A 251 45.809 2.551 -16.071 1.00 0.00 N ATOM 21 CA ILE A 251 46.931 2.186 -15.209 1.00 0.00 C ATOM 22 C ILE A 251 47.329 3.356 -14.315 1.00 0.00 C ATOM 23 O ILE A 251 46.477 4.067 -13.782 1.00 0.00 O ATOM 24 CB ILE A 251 48.130 1.768 -16.064 1.00 0.00 C ATOM 25 CG1 ILE A 251 47.640 0.975 -17.279 1.00 0.00 C ATOM 26 CG2 ILE A 251 49.070 0.892 -15.234 1.00 0.00 C ATOM 27 CD1 ILE A 251 47.480 1.916 -18.476 1.00 0.00 C ATOM 0 H ILE A 251 45.975 3.369 -16.657 1.00 0.00 H new ATOM 0 HA ILE A 251 46.621 1.352 -14.579 1.00 0.00 H new ATOM 0 HB ILE A 251 48.662 2.658 -16.399 1.00 0.00 H new ATOM 0 HG12 ILE A 251 48.349 0.183 -17.519 1.00 0.00 H new ATOM 0 HG13 ILE A 251 46.689 0.494 -17.052 1.00 0.00 H new ATOM 0 HG21 ILE A 251 49.923 0.595 -15.844 1.00 0.00 H new ATOM 0 HG22 ILE A 251 49.421 1.453 -14.368 1.00 0.00 H new ATOM 0 HG23 ILE A 251 48.537 0.003 -14.898 1.00 0.00 H new ATOM 0 HD11 ILE A 251 47.131 1.350 -19.340 1.00 0.00 H new ATOM 0 HD12 ILE A 251 46.754 2.692 -18.234 1.00 0.00 H new ATOM 0 HD13 ILE A 251 48.440 2.376 -18.708 1.00 0.00 H new ATOM 39 N ASN A 252 48.634 3.544 -14.160 1.00 0.00 N ATOM 40 CA ASN A 252 49.161 4.626 -13.333 1.00 0.00 C ATOM 41 C ASN A 252 48.768 5.991 -13.892 1.00 0.00 C ATOM 42 O ASN A 252 49.241 7.024 -13.416 1.00 0.00 O ATOM 43 CB ASN A 252 50.686 4.522 -13.262 1.00 0.00 C ATOM 44 CG ASN A 252 51.118 3.073 -13.454 1.00 0.00 C ATOM 45 OD1 ASN A 252 51.959 2.781 -14.304 1.00 0.00 O ATOM 46 ND2 ASN A 252 50.586 2.140 -12.713 1.00 0.00 N ATOM 0 H ASN A 252 49.349 2.961 -14.596 1.00 0.00 H new ATOM 0 HA ASN A 252 48.735 4.530 -12.334 1.00 0.00 H new ATOM 0 HB2 ASN A 252 51.138 5.150 -14.030 1.00 0.00 H new ATOM 0 HB3 ASN A 252 51.040 4.891 -12.299 1.00 0.00 H new ATOM 0 HD21 ASN A 252 50.867 1.167 -12.838 1.00 0.00 H new ATOM 0 HD22 ASN A 252 49.889 2.383 -12.009 1.00 0.00 H new ATOM 53 N GLU A 253 47.908 5.994 -14.906 1.00 0.00 N ATOM 54 CA GLU A 253 47.471 7.243 -15.522 1.00 0.00 C ATOM 55 C GLU A 253 46.265 7.820 -14.786 1.00 0.00 C ATOM 56 O GLU A 253 46.312 8.942 -14.283 1.00 0.00 O ATOM 57 CB GLU A 253 47.105 7.016 -16.994 1.00 0.00 C ATOM 58 CG GLU A 253 47.616 5.650 -17.458 1.00 0.00 C ATOM 59 CD GLU A 253 47.547 5.554 -18.978 1.00 0.00 C ATOM 60 OE1 GLU A 253 48.413 6.116 -19.629 1.00 0.00 O ATOM 61 OE2 GLU A 253 46.635 4.910 -19.470 1.00 0.00 O ATOM 0 H GLU A 253 47.502 5.153 -15.316 1.00 0.00 H new ATOM 0 HA GLU A 253 48.297 7.951 -15.459 1.00 0.00 H new ATOM 0 HB2 GLU A 253 46.024 7.071 -17.121 1.00 0.00 H new ATOM 0 HB3 GLU A 253 47.538 7.804 -17.610 1.00 0.00 H new ATOM 0 HG2 GLU A 253 48.643 5.504 -17.123 1.00 0.00 H new ATOM 0 HG3 GLU A 253 47.018 4.857 -17.008 1.00 0.00 H new ATOM 68 N LEU A 254 45.183 7.050 -14.734 1.00 0.00 N ATOM 69 CA LEU A 254 43.967 7.504 -14.064 1.00 0.00 C ATOM 70 C LEU A 254 43.989 7.137 -12.584 1.00 0.00 C ATOM 71 O LEU A 254 43.171 7.624 -11.804 1.00 0.00 O ATOM 72 CB LEU A 254 42.738 6.867 -14.726 1.00 0.00 C ATOM 73 CG LEU A 254 41.907 7.933 -15.450 1.00 0.00 C ATOM 74 CD1 LEU A 254 41.369 8.951 -14.441 1.00 0.00 C ATOM 75 CD2 LEU A 254 42.777 8.647 -16.488 1.00 0.00 C ATOM 0 H LEU A 254 45.122 6.118 -15.143 1.00 0.00 H new ATOM 0 HA LEU A 254 43.915 8.589 -14.154 1.00 0.00 H new ATOM 0 HB2 LEU A 254 43.055 6.101 -15.434 1.00 0.00 H new ATOM 0 HB3 LEU A 254 42.127 6.371 -13.972 1.00 0.00 H new ATOM 0 HG LEU A 254 41.068 7.451 -15.951 1.00 0.00 H new ATOM 0 HD11 LEU A 254 40.780 9.705 -14.963 1.00 0.00 H new ATOM 0 HD12 LEU A 254 40.741 8.442 -13.710 1.00 0.00 H new ATOM 0 HD13 LEU A 254 42.203 9.432 -13.930 1.00 0.00 H new ATOM 0 HD21 LEU A 254 42.184 9.404 -17.001 1.00 0.00 H new ATOM 0 HD22 LEU A 254 43.621 9.124 -15.989 1.00 0.00 H new ATOM 0 HD23 LEU A 254 43.146 7.922 -17.214 1.00 0.00 H new ATOM 87 N LEU A 255 44.925 6.275 -12.199 1.00 0.00 N ATOM 88 CA LEU A 255 45.029 5.857 -10.807 1.00 0.00 C ATOM 89 C LEU A 255 45.726 6.927 -9.976 1.00 0.00 C ATOM 90 O LEU A 255 45.962 6.740 -8.782 1.00 0.00 O ATOM 91 CB LEU A 255 45.806 4.542 -10.709 1.00 0.00 C ATOM 92 CG LEU A 255 44.877 3.366 -11.025 1.00 0.00 C ATOM 93 CD1 LEU A 255 45.707 2.171 -11.497 1.00 0.00 C ATOM 94 CD2 LEU A 255 44.092 2.968 -9.769 1.00 0.00 C ATOM 0 H LEU A 255 45.614 5.857 -12.824 1.00 0.00 H new ATOM 0 HA LEU A 255 44.022 5.710 -10.417 1.00 0.00 H new ATOM 0 HB2 LEU A 255 46.645 4.552 -11.405 1.00 0.00 H new ATOM 0 HB3 LEU A 255 46.223 4.429 -9.708 1.00 0.00 H new ATOM 0 HG LEU A 255 44.180 3.664 -11.808 1.00 0.00 H new ATOM 0 HD11 LEU A 255 45.045 1.334 -11.722 1.00 0.00 H new ATOM 0 HD12 LEU A 255 46.262 2.445 -12.394 1.00 0.00 H new ATOM 0 HD13 LEU A 255 46.405 1.880 -10.712 1.00 0.00 H new ATOM 0 HD21 LEU A 255 43.433 2.131 -10.001 1.00 0.00 H new ATOM 0 HD22 LEU A 255 44.788 2.675 -8.983 1.00 0.00 H new ATOM 0 HD23 LEU A 255 43.496 3.815 -9.429 1.00 0.00 H new ATOM 106 N HIS A 256 46.055 8.047 -10.615 1.00 0.00 N ATOM 107 CA HIS A 256 46.727 9.143 -9.924 1.00 0.00 C ATOM 108 C HIS A 256 46.157 9.328 -8.522 1.00 0.00 C ATOM 109 O HIS A 256 46.825 9.862 -7.638 1.00 0.00 O ATOM 110 CB HIS A 256 46.565 10.439 -10.717 1.00 0.00 C ATOM 111 CG HIS A 256 47.831 10.714 -11.478 1.00 0.00 C ATOM 112 ND1 HIS A 256 48.585 11.860 -11.274 1.00 0.00 N ATOM 113 CD2 HIS A 256 48.493 9.998 -12.444 1.00 0.00 C ATOM 114 CE1 HIS A 256 49.646 11.800 -12.099 1.00 0.00 C ATOM 115 NE2 HIS A 256 49.639 10.685 -12.834 1.00 0.00 N ATOM 0 H HIS A 256 45.869 8.219 -11.603 1.00 0.00 H new ATOM 0 HA HIS A 256 47.786 8.897 -9.842 1.00 0.00 H new ATOM 0 HB2 HIS A 256 45.724 10.356 -11.405 1.00 0.00 H new ATOM 0 HB3 HIS A 256 46.345 11.267 -10.043 1.00 0.00 H new ATOM 0 HD2 HIS A 256 48.173 9.046 -12.841 1.00 0.00 H new ATOM 0 HE1 HIS A 256 50.410 12.561 -12.160 1.00 0.00 H new ATOM 0 HE2 HIS A 256 50.326 10.398 -13.531 1.00 0.00 H new ATOM 123 N ILE A 257 44.922 8.879 -8.326 1.00 0.00 N ATOM 124 CA ILE A 257 44.281 9.001 -7.023 1.00 0.00 C ATOM 125 C ILE A 257 45.101 8.278 -5.961 1.00 0.00 C ATOM 126 O ILE A 257 44.798 8.352 -4.771 1.00 0.00 O ATOM 127 CB ILE A 257 42.868 8.415 -7.074 1.00 0.00 C ATOM 128 CG1 ILE A 257 42.919 6.993 -7.636 1.00 0.00 C ATOM 129 CG2 ILE A 257 41.988 9.285 -7.974 1.00 0.00 C ATOM 130 CD1 ILE A 257 42.025 6.081 -6.794 1.00 0.00 C ATOM 0 H ILE A 257 44.351 8.433 -9.044 1.00 0.00 H new ATOM 0 HA ILE A 257 44.220 10.058 -6.764 1.00 0.00 H new ATOM 0 HB ILE A 257 42.452 8.391 -6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 257 42.587 6.988 -8.674 1.00 0.00 H new ATOM 0 HG13 ILE A 257 43.944 6.624 -7.628 1.00 0.00 H new ATOM 0 HG21 ILE A 257 40.981 8.868 -8.011 1.00 0.00 H new ATOM 0 HG22 ILE A 257 41.947 10.298 -7.573 1.00 0.00 H new ATOM 0 HG23 ILE A 257 42.408 9.309 -8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 257 42.060 5.067 -7.193 1.00 0.00 H new ATOM 0 HD12 ILE A 257 42.378 6.077 -5.763 1.00 0.00 H new ATOM 0 HD13 ILE A 257 40.999 6.448 -6.825 1.00 0.00 H new ATOM 142 N LEU A 258 46.145 7.580 -6.399 1.00 0.00 N ATOM 143 CA LEU A 258 47.003 6.851 -5.475 1.00 0.00 C ATOM 144 C LEU A 258 47.848 7.822 -4.655 1.00 0.00 C ATOM 145 O LEU A 258 48.511 7.429 -3.696 1.00 0.00 O ATOM 146 CB LEU A 258 47.917 5.894 -6.248 1.00 0.00 C ATOM 147 CG LEU A 258 48.947 6.696 -7.052 1.00 0.00 C ATOM 148 CD1 LEU A 258 50.300 6.664 -6.336 1.00 0.00 C ATOM 149 CD2 LEU A 258 49.103 6.077 -8.444 1.00 0.00 C ATOM 0 H LEU A 258 46.414 7.505 -7.380 1.00 0.00 H new ATOM 0 HA LEU A 258 46.372 6.275 -4.798 1.00 0.00 H new ATOM 0 HB2 LEU A 258 48.425 5.223 -5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 258 47.324 5.271 -6.918 1.00 0.00 H new ATOM 0 HG LEU A 258 48.606 7.727 -7.142 1.00 0.00 H new ATOM 0 HD11 LEU A 258 51.029 7.235 -6.911 1.00 0.00 H new ATOM 0 HD12 LEU A 258 50.197 7.102 -5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 258 50.639 5.632 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 258 49.835 6.647 -9.016 1.00 0.00 H new ATOM 0 HD22 LEU A 258 49.441 5.045 -8.348 1.00 0.00 H new ATOM 0 HD23 LEU A 258 48.144 6.097 -8.961 1.00 0.00 H new ATOM 161 N VAL A 259 47.819 9.093 -5.045 1.00 0.00 N ATOM 162 CA VAL A 259 48.587 10.117 -4.344 1.00 0.00 C ATOM 163 C VAL A 259 48.513 9.912 -2.834 1.00 0.00 C ATOM 164 O VAL A 259 49.505 10.086 -2.127 1.00 0.00 O ATOM 165 CB VAL A 259 48.051 11.506 -4.700 1.00 0.00 C ATOM 166 CG1 VAL A 259 48.654 11.960 -6.030 1.00 0.00 C ATOM 167 CG2 VAL A 259 46.527 11.450 -4.824 1.00 0.00 C ATOM 0 H VAL A 259 47.276 9.437 -5.837 1.00 0.00 H new ATOM 0 HA VAL A 259 49.628 10.037 -4.656 1.00 0.00 H new ATOM 0 HB VAL A 259 48.326 12.212 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 259 48.272 12.949 -6.284 1.00 0.00 H new ATOM 0 HG12 VAL A 259 49.740 12.001 -5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 259 48.380 11.254 -6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 259 46.146 12.439 -5.077 1.00 0.00 H new ATOM 0 HG22 VAL A 259 46.251 10.743 -5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 259 46.096 11.127 -3.876 1.00 0.00 H new ATOM 177 N PHE A 260 47.332 9.545 -2.345 1.00 0.00 N ATOM 178 CA PHE A 260 47.148 9.323 -0.915 1.00 0.00 C ATOM 179 C PHE A 260 48.049 8.193 -0.428 1.00 0.00 C ATOM 180 O PHE A 260 48.941 8.406 0.393 1.00 0.00 O ATOM 181 CB PHE A 260 45.687 8.977 -0.622 1.00 0.00 C ATOM 182 CG PHE A 260 44.794 9.647 -1.639 1.00 0.00 C ATOM 183 CD1 PHE A 260 44.930 11.016 -1.896 1.00 0.00 C ATOM 184 CD2 PHE A 260 43.829 8.899 -2.324 1.00 0.00 C ATOM 185 CE1 PHE A 260 44.103 11.638 -2.838 1.00 0.00 C ATOM 186 CE2 PHE A 260 43.001 9.520 -3.267 1.00 0.00 C ATOM 187 CZ PHE A 260 43.139 10.889 -3.524 1.00 0.00 C ATOM 0 H PHE A 260 46.497 9.396 -2.911 1.00 0.00 H new ATOM 0 HA PHE A 260 47.416 10.239 -0.388 1.00 0.00 H new ATOM 0 HB2 PHE A 260 45.545 7.897 -0.654 1.00 0.00 H new ATOM 0 HB3 PHE A 260 45.420 9.304 0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 260 45.674 11.593 -1.367 1.00 0.00 H new ATOM 0 HD2 PHE A 260 43.723 7.843 -2.125 1.00 0.00 H new ATOM 0 HE1 PHE A 260 44.208 12.695 -3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 260 42.257 8.943 -3.796 1.00 0.00 H new ATOM 0 HZ PHE A 260 42.501 11.368 -4.252 1.00 0.00 H new ATOM 197 N GLY A 261 47.811 6.990 -0.942 1.00 0.00 N ATOM 198 CA GLY A 261 48.609 5.833 -0.552 1.00 0.00 C ATOM 199 C GLY A 261 48.324 5.435 0.891 1.00 0.00 C ATOM 200 O GLY A 261 47.793 4.356 1.156 1.00 0.00 O ATOM 0 H GLY A 261 47.079 6.792 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 261 48.390 4.995 -1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 261 49.668 6.062 -0.668 1.00 0.00 H new ATOM 204 N GLU A 262 48.679 6.313 1.823 1.00 0.00 N ATOM 205 CA GLU A 262 48.456 6.043 3.239 1.00 0.00 C ATOM 206 C GLU A 262 47.024 6.391 3.632 1.00 0.00 C ATOM 207 O GLU A 262 46.434 5.745 4.498 1.00 0.00 O ATOM 208 CB GLU A 262 49.433 6.860 4.087 1.00 0.00 C ATOM 209 CG GLU A 262 49.197 8.352 3.844 1.00 0.00 C ATOM 210 CD GLU A 262 48.415 8.953 5.007 1.00 0.00 C ATOM 211 OE1 GLU A 262 48.798 8.712 6.140 1.00 0.00 O ATOM 212 OE2 GLU A 262 47.444 9.645 4.747 1.00 0.00 O ATOM 0 H GLU A 262 49.119 7.212 1.626 1.00 0.00 H new ATOM 0 HA GLU A 262 48.621 4.980 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 262 49.297 6.627 5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 262 50.460 6.597 3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 262 50.152 8.866 3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 262 48.648 8.495 2.913 1.00 0.00 H new ATOM 219 N SER A 263 46.471 7.414 2.990 1.00 0.00 N ATOM 220 CA SER A 263 45.107 7.838 3.280 1.00 0.00 C ATOM 221 C SER A 263 44.115 7.116 2.374 1.00 0.00 C ATOM 222 O SER A 263 42.907 7.153 2.607 1.00 0.00 O ATOM 223 CB SER A 263 44.976 9.348 3.082 1.00 0.00 C ATOM 224 OG SER A 263 43.899 9.613 2.194 1.00 0.00 O ATOM 0 H SER A 263 46.943 7.962 2.270 1.00 0.00 H new ATOM 0 HA SER A 263 44.883 7.587 4.317 1.00 0.00 H new ATOM 0 HB2 SER A 263 44.802 9.838 4.040 1.00 0.00 H new ATOM 0 HB3 SER A 263 45.903 9.755 2.679 1.00 0.00 H new ATOM 0 HG SER A 263 43.150 9.998 2.694 1.00 0.00 H new ATOM 230 N LEU A 264 44.634 6.463 1.339 1.00 0.00 N ATOM 231 CA LEU A 264 43.785 5.737 0.401 1.00 0.00 C ATOM 232 C LEU A 264 42.676 4.992 1.139 1.00 0.00 C ATOM 233 O LEU A 264 41.495 5.155 0.831 1.00 0.00 O ATOM 234 CB LEU A 264 44.626 4.739 -0.398 1.00 0.00 C ATOM 235 CG LEU A 264 44.039 4.581 -1.802 1.00 0.00 C ATOM 236 CD1 LEU A 264 44.852 3.547 -2.582 1.00 0.00 C ATOM 237 CD2 LEU A 264 42.587 4.109 -1.695 1.00 0.00 C ATOM 0 H LEU A 264 45.631 6.421 1.129 1.00 0.00 H new ATOM 0 HA LEU A 264 43.330 6.459 -0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 264 45.657 5.086 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 264 44.644 3.775 0.110 1.00 0.00 H new ATOM 0 HG LEU A 264 44.075 5.539 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 264 44.434 3.435 -3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 264 45.887 3.879 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 264 44.815 2.589 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 264 42.167 3.996 -2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 264 42.553 3.151 -1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 264 42.006 4.844 -1.138 1.00 0.00 H new ATOM 249 N LEU A 265 43.063 4.175 2.113 1.00 0.00 N ATOM 250 CA LEU A 265 42.091 3.409 2.885 1.00 0.00 C ATOM 251 C LEU A 265 41.139 4.340 3.631 1.00 0.00 C ATOM 252 O LEU A 265 40.011 3.962 3.949 1.00 0.00 O ATOM 253 CB LEU A 265 42.813 2.503 3.884 1.00 0.00 C ATOM 254 CG LEU A 265 43.901 3.300 4.606 1.00 0.00 C ATOM 255 CD1 LEU A 265 43.809 3.042 6.111 1.00 0.00 C ATOM 256 CD2 LEU A 265 45.276 2.860 4.098 1.00 0.00 C ATOM 0 H LEU A 265 44.035 4.027 2.385 1.00 0.00 H new ATOM 0 HA LEU A 265 41.511 2.797 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 265 42.102 2.102 4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 265 43.255 1.652 3.365 1.00 0.00 H new ATOM 0 HG LEU A 265 43.763 4.363 4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 265 44.584 3.610 6.626 1.00 0.00 H new ATOM 0 HD12 LEU A 265 42.830 3.353 6.474 1.00 0.00 H new ATOM 0 HD13 LEU A 265 43.948 1.979 6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 265 46.052 3.427 4.612 1.00 0.00 H new ATOM 0 HD22 LEU A 265 45.413 1.797 4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 265 45.343 3.042 3.025 1.00 0.00 H new ATOM 268 N ASN A 266 41.600 5.555 3.907 1.00 0.00 N ATOM 269 CA ASN A 266 40.777 6.529 4.617 1.00 0.00 C ATOM 270 C ASN A 266 39.943 7.344 3.634 1.00 0.00 C ATOM 271 O ASN A 266 38.729 7.474 3.795 1.00 0.00 O ATOM 272 CB ASN A 266 41.666 7.466 5.435 1.00 0.00 C ATOM 273 CG ASN A 266 42.015 6.821 6.772 1.00 0.00 C ATOM 274 OD1 ASN A 266 41.370 7.099 7.783 1.00 0.00 O ATOM 275 ND2 ASN A 266 43.005 5.973 6.839 1.00 0.00 N ATOM 0 H ASN A 266 42.530 5.888 3.653 1.00 0.00 H new ATOM 0 HA ASN A 266 40.105 5.991 5.286 1.00 0.00 H new ATOM 0 HB2 ASN A 266 42.578 7.690 4.881 1.00 0.00 H new ATOM 0 HB3 ASN A 266 41.153 8.413 5.602 1.00 0.00 H new ATOM 0 HD21 ASN A 266 43.246 5.539 7.730 1.00 0.00 H new ATOM 0 HD22 ASN A 266 43.538 5.744 6.000 1.00 0.00 H new ATOM 282 N ASP A 267 40.601 7.890 2.618 1.00 0.00 N ATOM 283 CA ASP A 267 39.913 8.690 1.613 1.00 0.00 C ATOM 284 C ASP A 267 39.270 7.791 0.562 1.00 0.00 C ATOM 285 O ASP A 267 38.694 8.274 -0.413 1.00 0.00 O ATOM 286 CB ASP A 267 40.899 9.644 0.938 1.00 0.00 C ATOM 287 CG ASP A 267 41.037 10.919 1.763 1.00 0.00 C ATOM 288 OD1 ASP A 267 41.485 10.824 2.893 1.00 0.00 O ATOM 289 OD2 ASP A 267 40.691 11.972 1.253 1.00 0.00 O ATOM 0 H ASP A 267 41.605 7.794 2.469 1.00 0.00 H new ATOM 0 HA ASP A 267 39.132 9.268 2.108 1.00 0.00 H new ATOM 0 HB2 ASP A 267 41.871 9.162 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 267 40.553 9.887 -0.067 1.00 0.00 H new ATOM 294 N ALA A 268 39.378 6.481 0.768 1.00 0.00 N ATOM 295 CA ALA A 268 38.809 5.516 -0.167 1.00 0.00 C ATOM 296 C ALA A 268 37.453 5.994 -0.675 1.00 0.00 C ATOM 297 O ALA A 268 37.010 5.600 -1.755 1.00 0.00 O ATOM 298 CB ALA A 268 38.647 4.158 0.521 1.00 0.00 C ATOM 0 H ALA A 268 39.852 6.065 1.570 1.00 0.00 H new ATOM 0 HA ALA A 268 39.487 5.418 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 268 38.222 3.442 -0.182 1.00 0.00 H new ATOM 0 HB2 ALA A 268 39.621 3.802 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 268 37.983 4.262 1.379 1.00 0.00 H new ATOM 304 N VAL A 269 36.800 6.847 0.107 1.00 0.00 N ATOM 305 CA VAL A 269 35.496 7.373 -0.278 1.00 0.00 C ATOM 306 C VAL A 269 35.585 8.071 -1.631 1.00 0.00 C ATOM 307 O VAL A 269 34.586 8.204 -2.340 1.00 0.00 O ATOM 308 CB VAL A 269 35.000 8.363 0.777 1.00 0.00 C ATOM 309 CG1 VAL A 269 33.892 9.233 0.181 1.00 0.00 C ATOM 310 CG2 VAL A 269 34.451 7.592 1.979 1.00 0.00 C ATOM 0 H VAL A 269 37.149 7.186 1.003 1.00 0.00 H new ATOM 0 HA VAL A 269 34.794 6.542 -0.352 1.00 0.00 H new ATOM 0 HB VAL A 269 35.827 8.997 1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 269 33.539 9.938 0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 269 34.282 9.782 -0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 269 33.065 8.600 -0.139 1.00 0.00 H new ATOM 0 HG21 VAL A 269 34.097 8.296 2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 269 33.624 6.958 1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 269 35.240 6.972 2.405 1.00 0.00 H new ATOM 320 N THR A 270 36.787 8.513 -1.984 1.00 0.00 N ATOM 321 CA THR A 270 36.999 9.193 -3.256 1.00 0.00 C ATOM 322 C THR A 270 37.047 8.184 -4.399 1.00 0.00 C ATOM 323 O THR A 270 36.469 8.408 -5.462 1.00 0.00 O ATOM 324 CB THR A 270 38.310 9.984 -3.211 1.00 0.00 C ATOM 325 OG1 THR A 270 38.083 11.234 -2.576 1.00 0.00 O ATOM 326 CG2 THR A 270 38.820 10.217 -4.635 1.00 0.00 C ATOM 0 H THR A 270 37.625 8.413 -1.411 1.00 0.00 H new ATOM 0 HA THR A 270 36.168 9.878 -3.427 1.00 0.00 H new ATOM 0 HB THR A 270 39.056 9.420 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 270 38.921 11.742 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 270 39.753 10.780 -4.600 1.00 0.00 H new ATOM 0 HG22 THR A 270 38.994 9.257 -5.121 1.00 0.00 H new ATOM 0 HG23 THR A 270 38.077 10.780 -5.200 1.00 0.00 H new ATOM 334 N VAL A 271 37.740 7.074 -4.171 1.00 0.00 N ATOM 335 CA VAL A 271 37.856 6.036 -5.189 1.00 0.00 C ATOM 336 C VAL A 271 36.493 5.730 -5.802 1.00 0.00 C ATOM 337 O VAL A 271 36.403 5.166 -6.892 1.00 0.00 O ATOM 338 CB VAL A 271 38.438 4.763 -4.572 1.00 0.00 C ATOM 339 CG1 VAL A 271 38.619 3.703 -5.661 1.00 0.00 C ATOM 340 CG2 VAL A 271 39.795 5.077 -3.938 1.00 0.00 C ATOM 0 H VAL A 271 38.226 6.870 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 271 38.521 6.396 -5.974 1.00 0.00 H new ATOM 0 HB VAL A 271 37.757 4.387 -3.808 1.00 0.00 H new ATOM 0 HG11 VAL A 271 39.034 2.796 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 271 37.653 3.478 -6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 271 39.299 4.079 -6.425 1.00 0.00 H new ATOM 0 HG21 VAL A 271 40.210 4.170 -3.498 1.00 0.00 H new ATOM 0 HG22 VAL A 271 40.475 5.454 -4.702 1.00 0.00 H new ATOM 0 HG23 VAL A 271 39.668 5.831 -3.161 1.00 0.00 H new ATOM 350 N VAL A 272 35.433 6.105 -5.091 1.00 0.00 N ATOM 351 CA VAL A 272 34.078 5.864 -5.574 1.00 0.00 C ATOM 352 C VAL A 272 33.582 7.048 -6.396 1.00 0.00 C ATOM 353 O VAL A 272 32.698 6.903 -7.242 1.00 0.00 O ATOM 354 CB VAL A 272 33.136 5.633 -4.391 1.00 0.00 C ATOM 355 CG1 VAL A 272 31.693 5.561 -4.894 1.00 0.00 C ATOM 356 CG2 VAL A 272 33.500 4.317 -3.700 1.00 0.00 C ATOM 0 H VAL A 272 35.485 6.573 -4.186 1.00 0.00 H new ATOM 0 HA VAL A 272 34.092 4.977 -6.208 1.00 0.00 H new ATOM 0 HB VAL A 272 33.234 6.456 -3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 272 31.022 5.396 -4.051 1.00 0.00 H new ATOM 0 HG12 VAL A 272 31.433 6.497 -5.388 1.00 0.00 H new ATOM 0 HG13 VAL A 272 31.595 4.738 -5.602 1.00 0.00 H new ATOM 0 HG21 VAL A 272 32.829 4.151 -2.857 1.00 0.00 H new ATOM 0 HG22 VAL A 272 33.402 3.495 -4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 272 34.528 4.366 -3.342 1.00 0.00 H new ATOM 366 N LEU A 273 34.154 8.221 -6.143 1.00 0.00 N ATOM 367 CA LEU A 273 33.761 9.425 -6.866 1.00 0.00 C ATOM 368 C LEU A 273 34.450 9.476 -8.226 1.00 0.00 C ATOM 369 O LEU A 273 33.814 9.744 -9.245 1.00 0.00 O ATOM 370 CB LEU A 273 34.133 10.667 -6.049 1.00 0.00 C ATOM 371 CG LEU A 273 33.597 11.933 -6.732 1.00 0.00 C ATOM 372 CD1 LEU A 273 32.066 11.909 -6.765 1.00 0.00 C ATOM 373 CD2 LEU A 273 34.066 13.162 -5.950 1.00 0.00 C ATOM 0 H LEU A 273 34.886 8.363 -5.447 1.00 0.00 H new ATOM 0 HA LEU A 273 32.682 9.405 -7.020 1.00 0.00 H new ATOM 0 HB2 LEU A 273 33.721 10.586 -5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 273 35.216 10.732 -5.946 1.00 0.00 H new ATOM 0 HG LEU A 273 33.973 11.974 -7.754 1.00 0.00 H new ATOM 0 HD11 LEU A 273 31.698 12.812 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 273 31.728 11.034 -7.320 1.00 0.00 H new ATOM 0 HD13 LEU A 273 31.681 11.863 -5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 273 33.688 14.065 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 273 33.689 13.109 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU A 273 35.156 13.189 -5.933 1.00 0.00 H new ATOM 385 N TYR A 274 35.753 9.217 -8.234 1.00 0.00 N ATOM 386 CA TYR A 274 36.518 9.237 -9.476 1.00 0.00 C ATOM 387 C TYR A 274 36.119 8.064 -10.366 1.00 0.00 C ATOM 388 O TYR A 274 36.559 7.964 -11.512 1.00 0.00 O ATOM 389 CB TYR A 274 38.014 9.160 -9.168 1.00 0.00 C ATOM 390 CG TYR A 274 38.578 7.875 -9.725 1.00 0.00 C ATOM 391 CD1 TYR A 274 38.334 6.662 -9.068 1.00 0.00 C ATOM 392 CD2 TYR A 274 39.344 7.896 -10.896 1.00 0.00 C ATOM 393 CE1 TYR A 274 38.857 5.471 -9.584 1.00 0.00 C ATOM 394 CE2 TYR A 274 39.867 6.704 -11.412 1.00 0.00 C ATOM 395 CZ TYR A 274 39.623 5.491 -10.756 1.00 0.00 C ATOM 396 OH TYR A 274 40.138 4.316 -11.264 1.00 0.00 O ATOM 0 H TYR A 274 36.298 8.992 -7.402 1.00 0.00 H new ATOM 0 HA TYR A 274 36.303 10.168 -10.001 1.00 0.00 H new ATOM 0 HB2 TYR A 274 38.530 10.015 -9.604 1.00 0.00 H new ATOM 0 HB3 TYR A 274 38.177 9.204 -8.091 1.00 0.00 H new ATOM 0 HD1 TYR A 274 37.743 6.646 -8.164 1.00 0.00 H new ATOM 0 HD2 TYR A 274 39.532 8.832 -11.402 1.00 0.00 H new ATOM 0 HE1 TYR A 274 38.670 4.536 -9.078 1.00 0.00 H new ATOM 0 HE2 TYR A 274 40.458 6.720 -12.316 1.00 0.00 H new ATOM 0 HH TYR A 274 40.644 4.507 -12.081 1.00 0.00 H new ATOM 406 N LYS A 275 35.284 7.179 -9.831 1.00 0.00 N ATOM 407 CA LYS A 275 34.833 6.016 -10.586 1.00 0.00 C ATOM 408 C LYS A 275 33.735 6.408 -11.570 1.00 0.00 C ATOM 409 O LYS A 275 33.852 6.171 -12.771 1.00 0.00 O ATOM 410 CB LYS A 275 34.302 4.946 -9.626 1.00 0.00 C ATOM 411 CG LYS A 275 35.376 3.876 -9.405 1.00 0.00 C ATOM 412 CD LYS A 275 35.423 2.935 -10.611 1.00 0.00 C ATOM 413 CE LYS A 275 36.881 2.628 -10.961 1.00 0.00 C ATOM 414 NZ LYS A 275 37.571 2.064 -9.766 1.00 0.00 N ATOM 0 H LYS A 275 34.908 7.244 -8.885 1.00 0.00 H new ATOM 0 HA LYS A 275 35.680 5.617 -11.145 1.00 0.00 H new ATOM 0 HB2 LYS A 275 34.026 5.401 -8.675 1.00 0.00 H new ATOM 0 HB3 LYS A 275 33.400 4.491 -10.035 1.00 0.00 H new ATOM 0 HG2 LYS A 275 36.348 4.347 -9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 275 35.159 3.311 -8.499 1.00 0.00 H new ATOM 0 HD2 LYS A 275 34.889 2.011 -10.386 1.00 0.00 H new ATOM 0 HD3 LYS A 275 34.922 3.393 -11.463 1.00 0.00 H new ATOM 0 HE2 LYS A 275 36.926 1.920 -11.788 1.00 0.00 H new ATOM 0 HE3 LYS A 275 37.386 3.536 -11.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 275 38.450 1.594 -10.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 275 37.795 2.831 -9.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 275 36.949 1.373 -9.300 1.00 0.00 H new ATOM 428 N LYS A 276 32.668 7.007 -11.050 1.00 0.00 N ATOM 429 CA LYS A 276 31.555 7.427 -11.894 1.00 0.00 C ATOM 430 C LYS A 276 31.034 6.254 -12.717 1.00 0.00 C ATOM 431 O LYS A 276 30.145 6.421 -13.551 1.00 0.00 O ATOM 432 CB LYS A 276 32.003 8.550 -12.831 1.00 0.00 C ATOM 433 CG LYS A 276 32.123 9.856 -12.042 1.00 0.00 C ATOM 434 CD LYS A 276 33.349 10.635 -12.525 1.00 0.00 C ATOM 435 CE LYS A 276 33.454 11.952 -11.753 1.00 0.00 C ATOM 436 NZ LYS A 276 34.700 12.664 -12.154 1.00 0.00 N ATOM 0 H LYS A 276 32.551 7.211 -10.058 1.00 0.00 H new ATOM 0 HA LYS A 276 30.754 7.790 -11.250 1.00 0.00 H new ATOM 0 HB2 LYS A 276 32.961 8.298 -13.286 1.00 0.00 H new ATOM 0 HB3 LYS A 276 31.286 8.668 -13.643 1.00 0.00 H new ATOM 0 HG2 LYS A 276 31.223 10.456 -12.173 1.00 0.00 H new ATOM 0 HG3 LYS A 276 32.211 9.643 -10.977 1.00 0.00 H new ATOM 0 HD2 LYS A 276 34.251 10.042 -12.377 1.00 0.00 H new ATOM 0 HD3 LYS A 276 33.269 10.833 -13.594 1.00 0.00 H new ATOM 0 HE2 LYS A 276 32.584 12.576 -11.957 1.00 0.00 H new ATOM 0 HE3 LYS A 276 33.462 11.758 -10.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 276 34.772 13.559 -11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 276 35.525 12.069 -11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 276 34.674 12.862 -13.175 1.00 0.00 H new HETATM 450 N NH2 A 277 31.539 5.065 -12.530 1.00 0.00 N TER 453 NH2 A 277