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 250 HIS : no HD1:sc= -1.85! K(o=-4!,f=0.43) USER MOD Set 1.2: A 252 ASN : amide:sc= -2.19! K(o=-4!,f=-0.01) USER MOD Single : A 256 HIS : no HD1:sc= -0.944 K(o=-0.94,f=-0.25) USER MOD Single : A 263 SER OG : rot 180:sc= 0 USER MOD Single : A 266 ASN : amide:sc= -7.76! C(o=-7.8!,f=-5.7!) USER MOD Single : A 270 THR OG1 : rot 180:sc= 0 USER MOD Single : A 274 TYR OH : rot 180:sc= 0 USER MOD Single : A 275 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.298) USER MOD Single : A 276 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 250 41.866 -7.307 6.389 1.00 0.00 N ATOM 2 CA HIS A 250 42.813 -8.376 5.966 1.00 0.00 C ATOM 3 C HIS A 250 44.232 -7.982 6.365 1.00 0.00 C ATOM 4 O HIS A 250 44.442 -6.965 7.024 1.00 0.00 O ATOM 5 CB HIS A 250 42.729 -8.557 4.449 1.00 0.00 C ATOM 6 CG HIS A 250 42.316 -9.969 4.135 1.00 0.00 C ATOM 7 ND1 HIS A 250 41.205 -10.259 3.358 1.00 0.00 N ATOM 8 CD2 HIS A 250 42.853 -11.183 4.488 1.00 0.00 C ATOM 9 CE1 HIS A 250 41.110 -11.598 3.269 1.00 0.00 C ATOM 10 NE2 HIS A 250 42.090 -12.209 3.940 1.00 0.00 N ATOM 0 HA HIS A 250 42.551 -9.315 6.454 1.00 0.00 H new ATOM 0 HB2 HIS A 250 42.010 -7.854 4.027 1.00 0.00 H new ATOM 0 HB3 HIS A 250 43.694 -8.339 3.992 1.00 0.00 H new ATOM 0 HD2 HIS A 250 43.734 -11.320 5.098 1.00 0.00 H new ATOM 0 HE1 HIS A 250 40.336 -12.116 2.722 1.00 0.00 H new ATOM 0 HE2 HIS A 250 42.246 -13.213 4.031 1.00 0.00 H new ATOM 20 N ILE A 251 45.201 -8.795 5.960 1.00 0.00 N ATOM 21 CA ILE A 251 46.597 -8.522 6.279 1.00 0.00 C ATOM 22 C ILE A 251 47.507 -8.972 5.140 1.00 0.00 C ATOM 23 O ILE A 251 48.722 -9.068 5.303 1.00 0.00 O ATOM 24 CB ILE A 251 46.997 -9.242 7.569 1.00 0.00 C ATOM 25 CG1 ILE A 251 46.271 -10.590 7.660 1.00 0.00 C ATOM 26 CG2 ILE A 251 46.614 -8.380 8.774 1.00 0.00 C ATOM 27 CD1 ILE A 251 46.590 -11.429 6.422 1.00 0.00 C ATOM 0 H ILE A 251 45.047 -9.643 5.414 1.00 0.00 H new ATOM 0 HA ILE A 251 46.710 -7.447 6.417 1.00 0.00 H new ATOM 0 HB ILE A 251 48.074 -9.411 7.565 1.00 0.00 H new ATOM 0 HG12 ILE A 251 46.580 -11.121 8.561 1.00 0.00 H new ATOM 0 HG13 ILE A 251 45.195 -10.431 7.737 1.00 0.00 H new ATOM 0 HG21 ILE A 251 46.899 -8.892 9.693 1.00 0.00 H new ATOM 0 HG22 ILE A 251 47.133 -7.423 8.716 1.00 0.00 H new ATOM 0 HG23 ILE A 251 45.537 -8.210 8.772 1.00 0.00 H new ATOM 0 HD11 ILE A 251 46.073 -12.386 6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 251 46.259 -10.899 5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 251 47.665 -11.600 6.365 1.00 0.00 H new ATOM 39 N ASN A 252 46.907 -9.246 3.985 1.00 0.00 N ATOM 40 CA ASN A 252 47.671 -9.684 2.823 1.00 0.00 C ATOM 41 C ASN A 252 48.126 -8.485 1.998 1.00 0.00 C ATOM 42 O ASN A 252 49.131 -8.549 1.290 1.00 0.00 O ATOM 43 CB ASN A 252 46.814 -10.605 1.952 1.00 0.00 C ATOM 44 CG ASN A 252 46.596 -11.938 2.658 1.00 0.00 C ATOM 45 OD1 ASN A 252 47.424 -12.842 2.547 1.00 0.00 O ATOM 46 ND2 ASN A 252 45.522 -12.117 3.378 1.00 0.00 N ATOM 0 H ASN A 252 45.902 -9.173 3.830 1.00 0.00 H new ATOM 0 HA ASN A 252 48.549 -10.226 3.173 1.00 0.00 H new ATOM 0 HB2 ASN A 252 45.854 -10.133 1.745 1.00 0.00 H new ATOM 0 HB3 ASN A 252 47.303 -10.769 0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 252 45.367 -13.008 3.850 1.00 0.00 H new ATOM 0 HD22 ASN A 252 44.838 -11.366 3.468 1.00 0.00 H new ATOM 53 N GLU A 253 47.376 -7.392 2.096 1.00 0.00 N ATOM 54 CA GLU A 253 47.704 -6.180 1.356 1.00 0.00 C ATOM 55 C GLU A 253 48.956 -5.522 1.927 1.00 0.00 C ATOM 56 O GLU A 253 49.339 -4.429 1.510 1.00 0.00 O ATOM 57 CB GLU A 253 46.532 -5.197 1.417 1.00 0.00 C ATOM 58 CG GLU A 253 45.289 -5.841 0.798 1.00 0.00 C ATOM 59 CD GLU A 253 45.516 -6.090 -0.690 1.00 0.00 C ATOM 60 OE1 GLU A 253 45.460 -5.135 -1.446 1.00 0.00 O ATOM 61 OE2 GLU A 253 45.752 -7.232 -1.048 1.00 0.00 O ATOM 0 H GLU A 253 46.541 -7.321 2.678 1.00 0.00 H new ATOM 0 HA GLU A 253 47.895 -6.452 0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 253 46.332 -4.917 2.451 1.00 0.00 H new ATOM 0 HB3 GLU A 253 46.784 -4.281 0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 253 45.067 -6.781 1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 253 44.425 -5.192 0.939 1.00 0.00 H new ATOM 68 N LEU A 254 49.590 -6.195 2.883 1.00 0.00 N ATOM 69 CA LEU A 254 50.800 -5.667 3.505 1.00 0.00 C ATOM 70 C LEU A 254 51.791 -5.186 2.447 1.00 0.00 C ATOM 71 O LEU A 254 52.781 -4.528 2.764 1.00 0.00 O ATOM 72 CB LEU A 254 51.457 -6.747 4.371 1.00 0.00 C ATOM 73 CG LEU A 254 52.007 -7.863 3.478 1.00 0.00 C ATOM 74 CD1 LEU A 254 53.529 -7.738 3.383 1.00 0.00 C ATOM 75 CD2 LEU A 254 51.649 -9.221 4.085 1.00 0.00 C ATOM 0 H LEU A 254 49.289 -7.101 3.242 1.00 0.00 H new ATOM 0 HA LEU A 254 50.520 -4.819 4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 254 52.262 -6.312 4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 254 50.730 -7.155 5.073 1.00 0.00 H new ATOM 0 HG LEU A 254 51.571 -7.779 2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 254 53.920 -8.532 2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 254 53.789 -6.770 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 254 53.964 -7.823 4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 254 52.039 -10.017 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 254 52.087 -9.302 5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 254 50.565 -9.313 4.157 1.00 0.00 H new ATOM 87 N LEU A 255 51.520 -5.521 1.190 1.00 0.00 N ATOM 88 CA LEU A 255 52.394 -5.115 0.096 1.00 0.00 C ATOM 89 C LEU A 255 51.841 -3.874 -0.602 1.00 0.00 C ATOM 90 O LEU A 255 52.599 -3.019 -1.059 1.00 0.00 O ATOM 91 CB LEU A 255 52.533 -6.257 -0.914 1.00 0.00 C ATOM 92 CG LEU A 255 53.542 -5.865 -1.995 1.00 0.00 C ATOM 93 CD1 LEU A 255 54.679 -6.888 -2.027 1.00 0.00 C ATOM 94 CD2 LEU A 255 52.845 -5.837 -3.357 1.00 0.00 C ATOM 0 H LEU A 255 50.708 -6.069 0.905 1.00 0.00 H new ATOM 0 HA LEU A 255 53.374 -4.876 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 255 52.861 -7.165 -0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 255 51.566 -6.475 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 255 53.947 -4.878 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 255 55.398 -6.609 -2.797 1.00 0.00 H new ATOM 0 HD12 LEU A 255 55.176 -6.910 -1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 255 54.274 -7.875 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 255 53.563 -5.558 -4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 255 52.440 -6.824 -3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 255 52.034 -5.109 -3.336 1.00 0.00 H new ATOM 106 N HIS A 256 50.515 -3.785 -0.681 1.00 0.00 N ATOM 107 CA HIS A 256 49.870 -2.647 -1.327 1.00 0.00 C ATOM 108 C HIS A 256 49.566 -1.551 -0.311 1.00 0.00 C ATOM 109 O HIS A 256 50.312 -0.581 -0.189 1.00 0.00 O ATOM 110 CB HIS A 256 48.567 -3.093 -1.995 1.00 0.00 C ATOM 111 CG HIS A 256 48.877 -3.810 -3.279 1.00 0.00 C ATOM 112 ND1 HIS A 256 48.538 -3.289 -4.518 1.00 0.00 N ATOM 113 CD2 HIS A 256 49.487 -5.014 -3.534 1.00 0.00 C ATOM 114 CE1 HIS A 256 48.943 -4.168 -5.453 1.00 0.00 C ATOM 115 NE2 HIS A 256 49.528 -5.238 -4.907 1.00 0.00 N ATOM 0 H HIS A 256 49.871 -4.483 -0.308 1.00 0.00 H new ATOM 0 HA HIS A 256 50.552 -2.252 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 256 48.010 -3.749 -1.326 1.00 0.00 H new ATOM 0 HB3 HIS A 256 47.934 -2.228 -2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 256 49.876 -5.685 -2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 256 48.811 -4.026 -6.515 1.00 0.00 H new ATOM 0 HE2 HIS A 256 49.920 -6.045 -5.392 1.00 0.00 H new ATOM 123 N ILE A 257 48.463 -1.713 0.413 1.00 0.00 N ATOM 124 CA ILE A 257 48.060 -0.732 1.415 1.00 0.00 C ATOM 125 C ILE A 257 49.272 -0.216 2.185 1.00 0.00 C ATOM 126 O ILE A 257 49.448 0.990 2.345 1.00 0.00 O ATOM 127 CB ILE A 257 47.060 -1.359 2.390 1.00 0.00 C ATOM 128 CG1 ILE A 257 45.662 -1.335 1.769 1.00 0.00 C ATOM 129 CG2 ILE A 257 47.050 -0.564 3.697 1.00 0.00 C ATOM 130 CD1 ILE A 257 44.724 -2.226 2.585 1.00 0.00 C ATOM 0 H ILE A 257 47.834 -2.511 0.325 1.00 0.00 H new ATOM 0 HA ILE A 257 47.589 0.107 0.902 1.00 0.00 H new ATOM 0 HB ILE A 257 47.351 -2.389 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 257 45.281 -0.314 1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 257 45.705 -1.684 0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 257 46.338 -1.012 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 257 48.046 -0.580 4.140 1.00 0.00 H new ATOM 0 HG23 ILE A 257 46.760 0.467 3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 257 43.728 -2.208 2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 257 45.103 -3.248 2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 257 44.672 -1.857 3.609 1.00 0.00 H new ATOM 142 N LEU A 258 50.101 -1.138 2.661 1.00 0.00 N ATOM 143 CA LEU A 258 51.290 -0.761 3.413 1.00 0.00 C ATOM 144 C LEU A 258 52.013 0.397 2.731 1.00 0.00 C ATOM 145 O LEU A 258 52.554 1.281 3.394 1.00 0.00 O ATOM 146 CB LEU A 258 52.235 -1.955 3.534 1.00 0.00 C ATOM 147 CG LEU A 258 53.377 -1.613 4.493 1.00 0.00 C ATOM 148 CD1 LEU A 258 53.277 -2.493 5.740 1.00 0.00 C ATOM 149 CD2 LEU A 258 54.717 -1.866 3.799 1.00 0.00 C ATOM 0 H LEU A 258 49.973 -2.143 2.541 1.00 0.00 H new ATOM 0 HA LEU A 258 50.979 -0.444 4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 258 51.691 -2.827 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 258 52.635 -2.215 2.554 1.00 0.00 H new ATOM 0 HG LEU A 258 53.307 -0.564 4.781 1.00 0.00 H new ATOM 0 HD11 LEU A 258 54.091 -2.250 6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 258 52.322 -2.316 6.235 1.00 0.00 H new ATOM 0 HD13 LEU A 258 53.347 -3.542 5.452 1.00 0.00 H new ATOM 0 HD21 LEU A 258 55.532 -1.623 4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 258 54.785 -2.915 3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 258 54.790 -1.241 2.909 1.00 0.00 H new ATOM 161 N VAL A 259 52.019 0.384 1.401 1.00 0.00 N ATOM 162 CA VAL A 259 52.680 1.438 0.640 1.00 0.00 C ATOM 163 C VAL A 259 52.258 2.810 1.158 1.00 0.00 C ATOM 164 O VAL A 259 52.997 3.460 1.897 1.00 0.00 O ATOM 165 CB VAL A 259 52.324 1.315 -0.844 1.00 0.00 C ATOM 166 CG1 VAL A 259 53.043 2.408 -1.639 1.00 0.00 C ATOM 167 CG2 VAL A 259 52.762 -0.057 -1.366 1.00 0.00 C ATOM 0 H VAL A 259 51.577 -0.339 0.832 1.00 0.00 H new ATOM 0 HA VAL A 259 53.758 1.330 0.761 1.00 0.00 H new ATOM 0 HB VAL A 259 51.246 1.426 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 259 52.788 2.318 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 259 52.734 3.387 -1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 259 54.120 2.298 -1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 259 52.508 -0.142 -2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 259 53.839 -0.166 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 259 52.251 -0.840 -0.805 1.00 0.00 H new ATOM 177 N PHE A 260 51.063 3.242 0.765 1.00 0.00 N ATOM 178 CA PHE A 260 50.551 4.538 1.197 1.00 0.00 C ATOM 179 C PHE A 260 49.991 4.447 2.612 1.00 0.00 C ATOM 180 O PHE A 260 50.481 5.108 3.527 1.00 0.00 O ATOM 181 CB PHE A 260 49.451 5.008 0.244 1.00 0.00 C ATOM 182 CG PHE A 260 48.978 3.844 -0.594 1.00 0.00 C ATOM 183 CD1 PHE A 260 49.670 3.494 -1.760 1.00 0.00 C ATOM 184 CD2 PHE A 260 47.851 3.112 -0.203 1.00 0.00 C ATOM 185 CE1 PHE A 260 49.235 2.414 -2.535 1.00 0.00 C ATOM 186 CE2 PHE A 260 47.416 2.031 -0.978 1.00 0.00 C ATOM 187 CZ PHE A 260 48.108 1.681 -2.144 1.00 0.00 C ATOM 0 H PHE A 260 50.436 2.719 0.154 1.00 0.00 H new ATOM 0 HA PHE A 260 51.373 5.254 1.187 1.00 0.00 H new ATOM 0 HB2 PHE A 260 48.618 5.424 0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 260 49.828 5.803 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 260 50.540 4.058 -2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 260 47.317 3.381 0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 260 49.768 2.146 -3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 260 46.546 1.466 -0.677 1.00 0.00 H new ATOM 0 HZ PHE A 260 47.773 0.846 -2.741 1.00 0.00 H new ATOM 197 N GLY A 261 48.961 3.623 2.780 1.00 0.00 N ATOM 198 CA GLY A 261 48.335 3.449 4.086 1.00 0.00 C ATOM 199 C GLY A 261 46.960 4.103 4.121 1.00 0.00 C ATOM 200 O GLY A 261 45.982 3.543 3.625 1.00 0.00 O ATOM 0 H GLY A 261 48.544 3.068 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 261 48.243 2.386 4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 261 48.969 3.884 4.859 1.00 0.00 H new ATOM 204 N GLU A 262 46.891 5.293 4.709 1.00 0.00 N ATOM 205 CA GLU A 262 45.627 6.016 4.802 1.00 0.00 C ATOM 206 C GLU A 262 45.470 6.979 3.630 1.00 0.00 C ATOM 207 O GLU A 262 44.366 7.431 3.330 1.00 0.00 O ATOM 208 CB GLU A 262 45.565 6.793 6.119 1.00 0.00 C ATOM 209 CG GLU A 262 46.816 7.663 6.263 1.00 0.00 C ATOM 210 CD GLU A 262 46.423 9.063 6.722 1.00 0.00 C ATOM 211 OE1 GLU A 262 45.577 9.660 6.078 1.00 0.00 O ATOM 212 OE2 GLU A 262 46.971 9.516 7.714 1.00 0.00 O ATOM 0 H GLU A 262 47.688 5.774 5.125 1.00 0.00 H new ATOM 0 HA GLU A 262 44.813 5.291 4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 262 44.672 7.417 6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 262 45.493 6.101 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 262 47.501 7.214 6.982 1.00 0.00 H new ATOM 0 HG3 GLU A 262 47.344 7.718 5.311 1.00 0.00 H new ATOM 219 N SER A 263 46.584 7.291 2.972 1.00 0.00 N ATOM 220 CA SER A 263 46.557 8.204 1.836 1.00 0.00 C ATOM 221 C SER A 263 45.350 7.922 0.946 1.00 0.00 C ATOM 222 O SER A 263 44.449 8.751 0.827 1.00 0.00 O ATOM 223 CB SER A 263 47.841 8.058 1.020 1.00 0.00 C ATOM 224 OG SER A 263 48.279 9.343 0.600 1.00 0.00 O ATOM 0 H SER A 263 47.508 6.928 3.204 1.00 0.00 H new ATOM 0 HA SER A 263 46.481 9.223 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 263 48.613 7.576 1.619 1.00 0.00 H new ATOM 0 HB3 SER A 263 47.665 7.420 0.154 1.00 0.00 H new ATOM 0 HG SER A 263 49.103 9.253 0.078 1.00 0.00 H new ATOM 230 N LEU A 264 45.342 6.748 0.322 1.00 0.00 N ATOM 231 CA LEU A 264 44.241 6.370 -0.556 1.00 0.00 C ATOM 232 C LEU A 264 43.007 5.998 0.261 1.00 0.00 C ATOM 233 O LEU A 264 41.918 6.525 0.034 1.00 0.00 O ATOM 234 CB LEU A 264 44.652 5.185 -1.430 1.00 0.00 C ATOM 235 CG LEU A 264 46.077 5.400 -1.944 1.00 0.00 C ATOM 236 CD1 LEU A 264 46.403 4.345 -3.002 1.00 0.00 C ATOM 237 CD2 LEU A 264 46.189 6.795 -2.563 1.00 0.00 C ATOM 0 H LEU A 264 46.079 6.048 0.407 1.00 0.00 H new ATOM 0 HA LEU A 264 43.999 7.222 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 264 44.597 4.260 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 264 43.963 5.082 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 264 46.780 5.312 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 264 47.418 4.498 -3.368 1.00 0.00 H new ATOM 0 HD12 LEU A 264 46.322 3.351 -2.562 1.00 0.00 H new ATOM 0 HD13 LEU A 264 45.701 4.432 -3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 264 47.204 6.950 -2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 264 45.486 6.883 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 264 45.957 7.547 -1.809 1.00 0.00 H new ATOM 249 N LEU A 265 43.186 5.088 1.213 1.00 0.00 N ATOM 250 CA LEU A 265 42.079 4.653 2.056 1.00 0.00 C ATOM 251 C LEU A 265 41.264 5.852 2.530 1.00 0.00 C ATOM 252 O LEU A 265 40.113 5.708 2.944 1.00 0.00 O ATOM 253 CB LEU A 265 42.615 3.887 3.267 1.00 0.00 C ATOM 254 CG LEU A 265 41.918 2.529 3.363 1.00 0.00 C ATOM 255 CD1 LEU A 265 42.353 1.645 2.192 1.00 0.00 C ATOM 256 CD2 LEU A 265 42.302 1.851 4.680 1.00 0.00 C ATOM 0 H LEU A 265 44.079 4.641 1.419 1.00 0.00 H new ATOM 0 HA LEU A 265 41.434 3.999 1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 265 43.692 3.749 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 265 42.444 4.460 4.178 1.00 0.00 H new ATOM 0 HG LEU A 265 40.838 2.674 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 265 41.855 0.678 2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 265 42.081 2.126 1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 265 43.433 1.501 2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 265 41.806 0.883 4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 265 43.382 1.708 4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 265 41.992 2.478 5.516 1.00 0.00 H new ATOM 268 N ASN A 266 41.869 7.034 2.466 1.00 0.00 N ATOM 269 CA ASN A 266 41.190 8.252 2.892 1.00 0.00 C ATOM 270 C ASN A 266 40.449 8.891 1.721 1.00 0.00 C ATOM 271 O ASN A 266 39.299 9.306 1.854 1.00 0.00 O ATOM 272 CB ASN A 266 42.205 9.246 3.458 1.00 0.00 C ATOM 273 CG ASN A 266 42.676 8.785 4.834 1.00 0.00 C ATOM 274 OD1 ASN A 266 43.258 9.567 5.586 1.00 0.00 O ATOM 275 ND2 ASN A 266 42.456 7.555 5.209 1.00 0.00 N ATOM 0 H ASN A 266 42.820 7.174 2.126 1.00 0.00 H new ATOM 0 HA ASN A 266 40.468 7.990 3.665 1.00 0.00 H new ATOM 0 HB2 ASN A 266 43.057 9.333 2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 266 41.755 10.236 3.532 1.00 0.00 H new ATOM 0 HD21 ASN A 266 42.766 7.239 6.128 1.00 0.00 H new ATOM 0 HD22 ASN A 266 41.974 6.910 4.584 1.00 0.00 H new ATOM 282 N ASP A 267 41.120 8.967 0.575 1.00 0.00 N ATOM 283 CA ASP A 267 40.515 9.559 -0.613 1.00 0.00 C ATOM 284 C ASP A 267 39.789 8.496 -1.431 1.00 0.00 C ATOM 285 O ASP A 267 39.207 8.792 -2.474 1.00 0.00 O ATOM 286 CB ASP A 267 41.594 10.220 -1.473 1.00 0.00 C ATOM 287 CG ASP A 267 40.975 10.775 -2.752 1.00 0.00 C ATOM 288 OD1 ASP A 267 40.226 11.732 -2.657 1.00 0.00 O ATOM 289 OD2 ASP A 267 41.262 10.234 -3.808 1.00 0.00 O ATOM 0 H ASP A 267 42.074 8.629 0.444 1.00 0.00 H new ATOM 0 HA ASP A 267 39.793 10.311 -0.295 1.00 0.00 H new ATOM 0 HB2 ASP A 267 42.075 11.023 -0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 267 42.369 9.494 -1.720 1.00 0.00 H new ATOM 294 N ALA A 268 39.826 7.258 -0.949 1.00 0.00 N ATOM 295 CA ALA A 268 39.167 6.158 -1.644 1.00 0.00 C ATOM 296 C ALA A 268 37.738 5.991 -1.139 1.00 0.00 C ATOM 297 O ALA A 268 36.779 6.128 -1.899 1.00 0.00 O ATOM 298 CB ALA A 268 39.944 4.859 -1.426 1.00 0.00 C ATOM 0 H ALA A 268 40.301 6.992 -0.087 1.00 0.00 H new ATOM 0 HA ALA A 268 39.142 6.388 -2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 268 39.444 4.044 -1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 268 40.957 4.971 -1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 268 39.986 4.635 -0.360 1.00 0.00 H new ATOM 304 N VAL A 269 37.604 5.693 0.149 1.00 0.00 N ATOM 305 CA VAL A 269 36.287 5.509 0.747 1.00 0.00 C ATOM 306 C VAL A 269 35.373 6.679 0.399 1.00 0.00 C ATOM 307 O VAL A 269 34.155 6.596 0.552 1.00 0.00 O ATOM 308 CB VAL A 269 36.415 5.394 2.267 1.00 0.00 C ATOM 309 CG1 VAL A 269 37.095 6.647 2.822 1.00 0.00 C ATOM 310 CG2 VAL A 269 35.022 5.253 2.885 1.00 0.00 C ATOM 0 H VAL A 269 38.385 5.574 0.795 1.00 0.00 H new ATOM 0 HA VAL A 269 35.853 4.592 0.349 1.00 0.00 H new ATOM 0 HB VAL A 269 37.015 4.518 2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 269 37.185 6.563 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 269 38.087 6.748 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 269 36.498 7.525 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 269 35.111 5.171 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 269 34.423 6.129 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 269 34.538 4.359 2.492 1.00 0.00 H new ATOM 320 N THR A 270 35.971 7.770 -0.072 1.00 0.00 N ATOM 321 CA THR A 270 35.200 8.952 -0.440 1.00 0.00 C ATOM 322 C THR A 270 34.757 8.869 -1.896 1.00 0.00 C ATOM 323 O THR A 270 34.095 9.775 -2.404 1.00 0.00 O ATOM 324 CB THR A 270 36.045 10.211 -0.232 1.00 0.00 C ATOM 325 OG1 THR A 270 37.166 10.176 -1.104 1.00 0.00 O ATOM 326 CG2 THR A 270 36.526 10.268 1.219 1.00 0.00 C ATOM 0 H THR A 270 36.978 7.860 -0.207 1.00 0.00 H new ATOM 0 HA THR A 270 34.315 8.999 0.195 1.00 0.00 H new ATOM 0 HB THR A 270 35.444 11.094 -0.449 1.00 0.00 H new ATOM 0 HG1 THR A 270 37.707 10.982 -0.973 1.00 0.00 H new ATOM 0 HG21 THR A 270 37.128 11.164 1.368 1.00 0.00 H new ATOM 0 HG22 THR A 270 35.665 10.294 1.887 1.00 0.00 H new ATOM 0 HG23 THR A 270 37.128 9.386 1.438 1.00 0.00 H new ATOM 334 N VAL A 271 35.128 7.777 -2.559 1.00 0.00 N ATOM 335 CA VAL A 271 34.767 7.577 -3.959 1.00 0.00 C ATOM 336 C VAL A 271 34.003 6.269 -4.131 1.00 0.00 C ATOM 337 O VAL A 271 33.142 6.151 -5.002 1.00 0.00 O ATOM 338 CB VAL A 271 36.027 7.547 -4.824 1.00 0.00 C ATOM 339 CG1 VAL A 271 35.639 7.288 -6.281 1.00 0.00 C ATOM 340 CG2 VAL A 271 36.749 8.893 -4.721 1.00 0.00 C ATOM 0 H VAL A 271 35.676 7.020 -2.151 1.00 0.00 H new ATOM 0 HA VAL A 271 34.130 8.404 -4.272 1.00 0.00 H new ATOM 0 HB VAL A 271 36.687 6.752 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 271 36.537 7.267 -6.898 1.00 0.00 H new ATOM 0 HG12 VAL A 271 35.124 6.330 -6.356 1.00 0.00 H new ATOM 0 HG13 VAL A 271 34.979 8.083 -6.628 1.00 0.00 H new ATOM 0 HG21 VAL A 271 37.648 8.872 -5.338 1.00 0.00 H new ATOM 0 HG22 VAL A 271 36.089 9.688 -5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 271 37.025 9.079 -3.683 1.00 0.00 H new ATOM 350 N VAL A 272 34.326 5.289 -3.295 1.00 0.00 N ATOM 351 CA VAL A 272 33.665 3.992 -3.364 1.00 0.00 C ATOM 352 C VAL A 272 32.350 4.018 -2.591 1.00 0.00 C ATOM 353 O VAL A 272 31.428 3.260 -2.891 1.00 0.00 O ATOM 354 CB VAL A 272 34.578 2.912 -2.783 1.00 0.00 C ATOM 355 CG1 VAL A 272 34.047 1.531 -3.172 1.00 0.00 C ATOM 356 CG2 VAL A 272 35.993 3.089 -3.339 1.00 0.00 C ATOM 0 H VAL A 272 35.036 5.367 -2.567 1.00 0.00 H new ATOM 0 HA VAL A 272 33.454 3.767 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 272 34.600 3.000 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 272 34.698 0.761 -2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 272 33.039 1.405 -2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 272 34.025 1.442 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 272 36.645 2.320 -2.926 1.00 0.00 H new ATOM 0 HG22 VAL A 272 35.971 3.001 -4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 272 36.372 4.073 -3.063 1.00 0.00 H new ATOM 366 N LEU A 273 32.274 4.894 -1.595 1.00 0.00 N ATOM 367 CA LEU A 273 31.068 5.012 -0.781 1.00 0.00 C ATOM 368 C LEU A 273 30.175 6.139 -1.299 1.00 0.00 C ATOM 369 O LEU A 273 29.029 5.908 -1.682 1.00 0.00 O ATOM 370 CB LEU A 273 31.453 5.281 0.678 1.00 0.00 C ATOM 371 CG LEU A 273 30.228 5.115 1.582 1.00 0.00 C ATOM 372 CD1 LEU A 273 30.096 3.652 2.012 1.00 0.00 C ATOM 373 CD2 LEU A 273 30.393 5.994 2.824 1.00 0.00 C ATOM 0 H LEU A 273 33.027 5.529 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 273 30.513 4.076 -0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 273 32.240 4.593 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 273 31.854 6.290 0.777 1.00 0.00 H new ATOM 0 HG LEU A 273 29.333 5.412 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 273 29.223 3.539 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 273 29.981 3.022 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 273 30.990 3.351 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 273 29.523 5.878 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 273 31.290 5.693 3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 273 30.484 7.037 2.522 1.00 0.00 H new ATOM 385 N TYR A 274 30.706 7.357 -1.299 1.00 0.00 N ATOM 386 CA TYR A 274 29.944 8.512 -1.764 1.00 0.00 C ATOM 387 C TYR A 274 29.539 8.344 -3.226 1.00 0.00 C ATOM 388 O TYR A 274 28.413 7.947 -3.527 1.00 0.00 O ATOM 389 CB TYR A 274 30.780 9.784 -1.613 1.00 0.00 C ATOM 390 CG TYR A 274 30.698 10.276 -0.188 1.00 0.00 C ATOM 391 CD1 TYR A 274 31.291 9.534 0.841 1.00 0.00 C ATOM 392 CD2 TYR A 274 30.032 11.471 0.107 1.00 0.00 C ATOM 393 CE1 TYR A 274 31.218 9.987 2.164 1.00 0.00 C ATOM 394 CE2 TYR A 274 29.958 11.925 1.429 1.00 0.00 C ATOM 395 CZ TYR A 274 30.552 11.183 2.457 1.00 0.00 C ATOM 396 OH TYR A 274 30.479 11.630 3.761 1.00 0.00 O ATOM 0 H TYR A 274 31.653 7.570 -0.985 1.00 0.00 H new ATOM 0 HA TYR A 274 29.042 8.590 -1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 274 31.818 9.584 -1.880 1.00 0.00 H new ATOM 0 HB3 TYR A 274 30.418 10.553 -2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 274 31.805 8.612 0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 274 29.575 12.044 -0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 274 31.675 9.414 2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 274 29.443 12.847 1.656 1.00 0.00 H new ATOM 0 HH TYR A 274 29.984 12.475 3.790 1.00 0.00 H new ATOM 406 N LYS A 275 30.462 8.655 -4.129 1.00 0.00 N ATOM 407 CA LYS A 275 30.191 8.541 -5.559 1.00 0.00 C ATOM 408 C LYS A 275 29.464 7.237 -5.871 1.00 0.00 C ATOM 409 O LYS A 275 28.430 7.238 -6.538 1.00 0.00 O ATOM 410 CB LYS A 275 31.501 8.600 -6.346 1.00 0.00 C ATOM 411 CG LYS A 275 31.788 10.047 -6.755 1.00 0.00 C ATOM 412 CD LYS A 275 30.992 10.397 -8.014 1.00 0.00 C ATOM 413 CE LYS A 275 30.498 11.842 -7.919 1.00 0.00 C ATOM 414 NZ LYS A 275 31.660 12.751 -7.710 1.00 0.00 N ATOM 0 H LYS A 275 31.399 8.986 -3.899 1.00 0.00 H new ATOM 0 HA LYS A 275 29.553 9.374 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 275 32.320 8.214 -5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 275 31.434 7.967 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 275 31.520 10.724 -5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 275 32.854 10.178 -6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 275 31.617 10.272 -8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 275 30.146 9.718 -8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 275 29.967 12.117 -8.830 1.00 0.00 H new ATOM 0 HE3 LYS A 275 29.791 11.943 -7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 275 31.385 13.726 -7.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 275 31.961 12.707 -6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 275 32.447 12.455 -8.323 1.00 0.00 H new ATOM 428 N LYS A 276 30.011 6.127 -5.387 1.00 0.00 N ATOM 429 CA LYS A 276 29.402 4.824 -5.628 1.00 0.00 C ATOM 430 C LYS A 276 28.591 4.377 -4.417 1.00 0.00 C ATOM 431 O LYS A 276 27.368 4.259 -4.491 1.00 0.00 O ATOM 432 CB LYS A 276 30.485 3.787 -5.932 1.00 0.00 C ATOM 433 CG LYS A 276 29.864 2.388 -5.944 1.00 0.00 C ATOM 434 CD LYS A 276 30.736 1.452 -6.782 1.00 0.00 C ATOM 435 CE LYS A 276 32.138 1.379 -6.174 1.00 0.00 C ATOM 436 NZ LYS A 276 32.903 0.276 -6.819 1.00 0.00 N ATOM 0 H LYS A 276 30.866 6.102 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 276 28.734 4.911 -6.485 1.00 0.00 H new ATOM 0 HB2 LYS A 276 30.947 4.000 -6.896 1.00 0.00 H new ATOM 0 HB3 LYS A 276 31.274 3.840 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 276 29.777 2.008 -4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 276 28.856 2.429 -6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 276 30.291 0.458 -6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 276 30.792 1.812 -7.809 1.00 0.00 H new ATOM 0 HE2 LYS A 276 32.657 2.327 -6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 276 32.071 1.210 -5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 276 33.856 0.227 -6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 276 32.410 -0.626 -6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 276 32.978 0.456 -7.840 1.00 0.00 H new HETATM 450 N NH2 A 277 29.206 4.117 -3.296 1.00 0.00 N TER 453 NH2 A 277