USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 188 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 1 PHE N :NH3+ -175:sc= -0.167 (180deg=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.568 K(o=-0.57,f=-1.1) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -1.33! C(o=-2!,f=-1.3!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.852 K(o=-0.85,f=-1.6) USER MOD Single : A 23 HIS : no HD1:sc= -0.853 K(o=-0.85,f=-1.7!) USER MOD Single : A 24 HIS : no HD1:sc= 0.06 K(o=0.06,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 59.557 3.407 -11.856 1.00 0.00 N ATOM 2 CA PHE A 1 58.175 2.968 -12.015 1.00 0.00 C ATOM 3 C PHE A 1 57.388 3.207 -10.730 1.00 0.00 C ATOM 4 O PHE A 1 56.163 3.076 -10.707 1.00 0.00 O ATOM 5 CB PHE A 1 58.135 1.481 -12.374 1.00 0.00 C ATOM 6 CG PHE A 1 56.723 1.090 -12.754 1.00 0.00 C ATOM 7 CD1 PHE A 1 56.181 1.525 -13.982 1.00 0.00 C ATOM 8 CD2 PHE A 1 55.945 0.291 -11.883 1.00 0.00 C ATOM 9 CE1 PHE A 1 54.864 1.164 -14.342 1.00 0.00 C ATOM 10 CE2 PHE A 1 54.628 -0.070 -12.244 1.00 0.00 C ATOM 11 CZ PHE A 1 54.088 0.366 -13.473 1.00 0.00 C ATOM 0 H1 PHE A 1 60.057 3.316 -12.764 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.573 4.401 -11.550 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.029 2.817 -11.141 1.00 0.00 H new ATOM 0 HA PHE A 1 57.720 3.545 -12.820 1.00 0.00 H new ATOM 0 HB2 PHE A 1 58.815 1.278 -13.201 1.00 0.00 H new ATOM 0 HB3 PHE A 1 58.474 0.883 -11.528 1.00 0.00 H new ATOM 0 HD1 PHE A 1 56.774 2.135 -14.647 1.00 0.00 H new ATOM 0 HD2 PHE A 1 56.358 -0.043 -10.943 1.00 0.00 H new ATOM 0 HE1 PHE A 1 54.450 1.498 -15.282 1.00 0.00 H new ATOM 0 HE2 PHE A 1 54.034 -0.680 -11.579 1.00 0.00 H new ATOM 0 HZ PHE A 1 53.081 0.089 -13.749 1.00 0.00 H new ATOM 23 N LEU A 2 58.097 3.559 -9.663 1.00 0.00 N ATOM 24 CA LEU A 2 57.453 3.816 -8.380 1.00 0.00 C ATOM 25 C LEU A 2 56.550 5.043 -8.473 1.00 0.00 C ATOM 26 O LEU A 2 56.852 5.993 -9.194 1.00 0.00 O ATOM 27 CB LEU A 2 58.512 4.034 -7.293 1.00 0.00 C ATOM 28 CG LEU A 2 59.612 2.972 -7.406 1.00 0.00 C ATOM 29 CD1 LEU A 2 60.602 3.149 -6.251 1.00 0.00 C ATOM 30 CD2 LEU A 2 58.994 1.566 -7.345 1.00 0.00 C ATOM 0 H LEU A 2 59.111 3.672 -9.660 1.00 0.00 H new ATOM 0 HA LEU A 2 56.845 2.950 -8.119 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.946 5.029 -7.392 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.048 3.985 -6.308 1.00 0.00 H new ATOM 0 HG LEU A 2 60.131 3.089 -8.357 1.00 0.00 H new ATOM 0 HD11 LEU A 2 61.387 2.396 -6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 2 61.046 4.143 -6.302 1.00 0.00 H new ATOM 0 HD13 LEU A 2 60.078 3.034 -5.302 1.00 0.00 H new ATOM 0 HD21 LEU A 2 59.783 0.818 -7.426 1.00 0.00 H new ATOM 0 HD22 LEU A 2 58.470 1.440 -6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 2 58.290 1.442 -8.168 1.00 0.00 H new ATOM 42 N GLY A 3 55.442 5.014 -7.739 1.00 0.00 N ATOM 43 CA GLY A 3 54.508 6.124 -7.749 1.00 0.00 C ATOM 44 C GLY A 3 53.399 5.940 -6.732 1.00 0.00 C ATOM 45 O GLY A 3 52.226 5.832 -7.091 1.00 0.00 O ATOM 0 H GLY A 3 55.174 4.237 -7.135 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.043 7.050 -7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 3 54.075 6.225 -8.744 1.00 0.00 H new ATOM 49 N ALA A 4 53.770 5.905 -5.457 1.00 0.00 N ATOM 50 CA ALA A 4 52.790 5.733 -4.390 1.00 0.00 C ATOM 51 C ALA A 4 53.439 5.959 -3.028 1.00 0.00 C ATOM 52 O ALA A 4 52.901 6.682 -2.188 1.00 0.00 O ATOM 53 CB ALA A 4 52.197 4.334 -4.456 1.00 0.00 C ATOM 0 H ALA A 4 54.735 5.993 -5.138 1.00 0.00 H new ATOM 0 HA ALA A 4 51.996 6.467 -4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.466 4.211 -3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 4 51.709 4.191 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 4 52.991 3.596 -4.338 1.00 0.00 H new ATOM 59 N LEU A 5 54.595 5.340 -2.817 1.00 0.00 N ATOM 60 CA LEU A 5 55.307 5.484 -1.553 1.00 0.00 C ATOM 61 C LEU A 5 55.774 6.928 -1.374 1.00 0.00 C ATOM 62 O LEU A 5 56.139 7.340 -0.274 1.00 0.00 O ATOM 63 CB LEU A 5 56.515 4.532 -1.518 1.00 0.00 C ATOM 64 CG LEU A 5 56.057 3.102 -1.198 1.00 0.00 C ATOM 65 CD1 LEU A 5 55.053 2.622 -2.255 1.00 0.00 C ATOM 66 CD2 LEU A 5 57.275 2.174 -1.187 1.00 0.00 C ATOM 0 H LEU A 5 55.056 4.738 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 5 54.631 5.229 -0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 5 57.029 4.550 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 5 57.230 4.869 -0.768 1.00 0.00 H new ATOM 0 HG LEU A 5 55.574 3.088 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 5 54.734 1.607 -2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.186 3.283 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 5 55.525 2.635 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 56.955 1.157 -0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 5 57.756 2.194 -2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 5 57.982 2.510 -0.428 1.00 0.00 H new ATOM 78 N ILE A 6 55.758 7.692 -2.469 1.00 0.00 N ATOM 79 CA ILE A 6 56.178 9.099 -2.440 1.00 0.00 C ATOM 80 C ILE A 6 55.108 9.978 -3.030 1.00 0.00 C ATOM 81 O ILE A 6 53.929 9.797 -2.723 1.00 0.00 O ATOM 82 CB ILE A 6 57.534 9.319 -3.185 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.415 8.043 -3.074 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.277 10.520 -2.569 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.096 7.064 -4.220 1.00 0.00 C ATOM 0 H ILE A 6 55.459 7.362 -3.387 1.00 0.00 H new ATOM 0 HA ILE A 6 56.330 9.373 -1.396 1.00 0.00 H new ATOM 0 HB ILE A 6 57.333 9.521 -4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.469 8.318 -3.106 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.242 7.557 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.222 10.670 -3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.663 11.416 -2.665 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.472 10.325 -1.514 1.00 0.00 H new ATOM 0 HD11 ILE A 6 58.722 6.177 -4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 6 57.046 6.774 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 6 58.293 7.547 -5.177 1.00 0.00 H new ATOM 97 N LYS A 7 55.515 11.050 -3.731 1.00 0.00 N ATOM 98 CA LYS A 7 54.526 12.047 -4.143 1.00 0.00 C ATOM 99 C LYS A 7 53.871 12.416 -2.819 1.00 0.00 C ATOM 100 O LYS A 7 52.693 12.745 -2.691 1.00 0.00 O ATOM 101 CB LYS A 7 53.512 11.464 -5.145 1.00 0.00 C ATOM 102 CG LYS A 7 52.755 12.600 -5.872 1.00 0.00 C ATOM 103 CD LYS A 7 53.552 13.090 -7.101 1.00 0.00 C ATOM 104 CE LYS A 7 53.425 12.104 -8.279 1.00 0.00 C ATOM 105 NZ LYS A 7 53.721 12.822 -9.550 1.00 0.00 N ATOM 0 H LYS A 7 56.477 11.240 -4.012 1.00 0.00 H new ATOM 0 HA LYS A 7 54.957 12.901 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 7 54.029 10.840 -5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.803 10.823 -4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 7 51.773 12.246 -6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 7 52.589 13.430 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.189 14.072 -7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.602 13.207 -6.833 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.116 11.271 -8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 7 52.420 11.683 -8.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 53.637 12.162 -10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.045 13.603 -9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.688 13.203 -9.516 1.00 0.00 H new ATOM 119 N GLY A 8 54.742 12.185 -1.842 1.00 0.00 N ATOM 120 CA GLY A 8 54.495 12.277 -0.441 1.00 0.00 C ATOM 121 C GLY A 8 53.075 11.908 -0.089 1.00 0.00 C ATOM 122 O GLY A 8 52.288 12.748 0.340 1.00 0.00 O ATOM 0 H GLY A 8 55.703 11.910 -2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.182 11.620 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.699 13.293 -0.103 1.00 0.00 H new ATOM 126 N ALA A 9 52.758 10.633 -0.289 1.00 0.00 N ATOM 127 CA ALA A 9 51.426 10.116 -0.015 1.00 0.00 C ATOM 128 C ALA A 9 50.463 10.572 -1.108 1.00 0.00 C ATOM 129 O ALA A 9 49.604 11.420 -0.874 1.00 0.00 O ATOM 130 CB ALA A 9 50.945 10.567 1.368 1.00 0.00 C ATOM 0 H ALA A 9 53.413 9.935 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 9 51.460 9.027 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.947 10.170 1.553 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.630 10.197 2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.915 11.656 1.405 1.00 0.00 H new ATOM 136 N ILE A 10 50.635 9.994 -2.300 1.00 0.00 N ATOM 137 CA ILE A 10 49.807 10.308 -3.475 1.00 0.00 C ATOM 138 C ILE A 10 49.324 11.767 -3.474 1.00 0.00 C ATOM 139 O ILE A 10 50.072 12.672 -3.841 1.00 0.00 O ATOM 140 CB ILE A 10 48.577 9.349 -3.605 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.891 9.112 -2.223 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.016 8.014 -4.235 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.537 7.957 -1.428 1.00 0.00 C ATOM 0 H ILE A 10 51.353 9.293 -2.481 1.00 0.00 H new ATOM 0 HA ILE A 10 50.455 10.159 -4.339 1.00 0.00 H new ATOM 0 HB ILE A 10 47.842 9.822 -4.256 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.944 10.027 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.834 8.894 -2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.154 7.352 -4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.433 8.199 -5.225 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.771 7.545 -3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.020 7.837 -0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 10 48.460 7.033 -2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.587 8.184 -1.245 1.00 0.00 H new ATOM 155 N HIS A 11 48.062 11.974 -3.092 1.00 0.00 N ATOM 156 CA HIS A 11 47.463 13.311 -3.070 1.00 0.00 C ATOM 157 C HIS A 11 48.445 14.383 -2.591 1.00 0.00 C ATOM 158 O HIS A 11 48.242 15.570 -2.846 1.00 0.00 O ATOM 159 CB HIS A 11 46.235 13.310 -2.160 1.00 0.00 C ATOM 160 CG HIS A 11 46.646 12.940 -0.762 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.536 11.646 -0.278 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.169 13.683 0.268 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.984 11.650 0.991 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.383 12.865 1.374 1.00 0.00 N ATOM 0 H HIS A 11 47.432 11.230 -2.792 1.00 0.00 H new ATOM 0 HA HIS A 11 47.180 13.555 -4.094 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.766 14.294 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.494 12.602 -2.532 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.382 14.741 0.226 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.017 10.775 1.624 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.763 13.136 2.281 1.00 0.00 H new ATOM 172 N GLY A 12 49.508 13.970 -1.906 1.00 0.00 N ATOM 173 CA GLY A 12 50.497 14.918 -1.417 1.00 0.00 C ATOM 174 C GLY A 12 50.887 15.934 -2.476 1.00 0.00 C ATOM 175 O GLY A 12 51.483 16.966 -2.172 1.00 0.00 O ATOM 0 H GLY A 12 49.703 12.995 -1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.100 15.438 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.385 14.378 -1.089 1.00 0.00 H new ATOM 179 N GLY A 13 50.541 15.634 -3.726 1.00 0.00 N ATOM 180 CA GLY A 13 50.849 16.518 -4.839 1.00 0.00 C ATOM 181 C GLY A 13 49.908 16.289 -6.004 1.00 0.00 C ATOM 182 O GLY A 13 49.738 17.156 -6.860 1.00 0.00 O ATOM 0 H GLY A 13 50.046 14.782 -3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.779 17.555 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.877 16.354 -5.162 1.00 0.00 H new ATOM 186 N ARG A 14 49.287 15.111 -6.029 1.00 0.00 N ATOM 187 CA ARG A 14 48.351 14.768 -7.095 1.00 0.00 C ATOM 188 C ARG A 14 47.021 15.495 -6.870 1.00 0.00 C ATOM 189 O ARG A 14 46.265 15.737 -7.809 1.00 0.00 O ATOM 190 CB ARG A 14 48.141 13.235 -7.118 1.00 0.00 C ATOM 191 CG ARG A 14 47.939 12.726 -8.558 1.00 0.00 C ATOM 192 CD ARG A 14 46.691 13.365 -9.186 1.00 0.00 C ATOM 193 NE ARG A 14 46.196 12.492 -10.288 1.00 0.00 N ATOM 194 CZ ARG A 14 45.262 12.922 -11.093 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.416 12.817 -12.384 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.176 13.458 -10.606 1.00 0.00 N ATOM 0 H ARG A 14 49.415 14.382 -5.327 1.00 0.00 H new ATOM 0 HA ARG A 14 48.755 15.082 -8.057 1.00 0.00 H new ATOM 0 HB2 ARG A 14 49.003 12.740 -6.671 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.274 12.974 -6.511 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.817 12.962 -9.160 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.837 11.641 -8.555 1.00 0.00 H new ATOM 0 HD2 ARG A 14 45.915 13.494 -8.432 1.00 0.00 H new ATOM 0 HD3 ARG A 14 46.930 14.357 -9.571 1.00 0.00 H new ATOM 0 HE ARG A 14 46.587 11.558 -10.413 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.265 12.399 -12.764 1.00 0.00 H new ATOM 0 HH12 ARG A 14 44.687 13.153 -13.014 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.057 13.541 -9.596 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.447 13.794 -11.235 1.00 0.00 H new ATOM 210 N PHE A 15 46.750 15.842 -5.611 1.00 0.00 N ATOM 211 CA PHE A 15 45.514 16.542 -5.255 1.00 0.00 C ATOM 212 C PHE A 15 45.160 17.603 -6.297 1.00 0.00 C ATOM 213 O PHE A 15 44.094 17.550 -6.911 1.00 0.00 O ATOM 214 CB PHE A 15 45.670 17.204 -3.885 1.00 0.00 C ATOM 215 CG PHE A 15 44.339 17.769 -3.441 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.346 16.907 -2.925 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.085 19.156 -3.543 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.102 17.430 -2.511 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.841 19.678 -3.128 1.00 0.00 C ATOM 220 CZ PHE A 15 41.849 18.816 -2.611 1.00 0.00 C ATOM 0 H PHE A 15 47.368 15.651 -4.822 1.00 0.00 H new ATOM 0 HA PHE A 15 44.707 15.810 -5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.029 16.477 -3.157 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.415 17.998 -3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.539 15.847 -2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.843 19.816 -3.938 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.343 16.770 -2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.648 20.738 -3.206 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.898 19.216 -2.292 1.00 0.00 H new ATOM 230 N ILE A 16 46.063 18.560 -6.496 1.00 0.00 N ATOM 231 CA ILE A 16 45.835 19.623 -7.472 1.00 0.00 C ATOM 232 C ILE A 16 46.095 19.097 -8.885 1.00 0.00 C ATOM 233 O ILE A 16 45.156 18.722 -9.589 1.00 0.00 O ATOM 234 CB ILE A 16 46.738 20.842 -7.186 1.00 0.00 C ATOM 235 CG1 ILE A 16 46.619 21.207 -5.697 1.00 0.00 C ATOM 236 CG2 ILE A 16 46.290 22.032 -8.048 1.00 0.00 C ATOM 237 CD1 ILE A 16 47.547 22.377 -5.361 1.00 0.00 C ATOM 0 H ILE A 16 46.952 18.622 -6.000 1.00 0.00 H new ATOM 0 HA ILE A 16 44.796 19.944 -7.392 1.00 0.00 H new ATOM 0 HB ILE A 16 47.773 20.601 -7.427 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.588 21.472 -5.462 1.00 0.00 H new ATOM 0 HG13 ILE A 16 46.874 20.344 -5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 16 46.930 22.891 -7.843 1.00 0.00 H new ATOM 0 HG22 ILE A 16 46.365 21.766 -9.102 1.00 0.00 H new ATOM 0 HG23 ILE A 16 45.257 22.285 -7.811 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.452 22.625 -4.304 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.578 22.097 -5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.272 23.244 -5.963 1.00 0.00 H new ATOM 249 N HIS A 17 47.361 19.057 -9.303 1.00 0.00 N ATOM 250 CA HIS A 17 47.685 18.554 -10.644 1.00 0.00 C ATOM 251 C HIS A 17 49.169 18.208 -10.754 1.00 0.00 C ATOM 252 O HIS A 17 49.747 18.219 -11.841 1.00 0.00 O ATOM 253 CB HIS A 17 47.307 19.597 -11.699 1.00 0.00 C ATOM 254 CG HIS A 17 47.548 19.032 -13.072 1.00 0.00 C ATOM 255 ND1 HIS A 17 48.548 19.241 -13.988 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 46.684 18.117 -13.655 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 48.312 18.470 -15.123 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 47.177 17.812 -14.869 1.00 0.00 N flip ATOM 0 H HIS A 17 48.163 19.358 -8.750 1.00 0.00 H new ATOM 0 HA HIS A 17 47.110 17.644 -10.818 1.00 0.00 H new ATOM 0 HB2 HIS A 17 46.260 19.878 -11.589 1.00 0.00 H new ATOM 0 HB3 HIS A 17 47.897 20.503 -11.558 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.781 17.722 -13.215 1.00 0.00 H new ATOM 0 HE1 HIS A 17 48.916 18.415 -16.016 1.00 0.00 H new ATOM 0 HE2 HIS A 17 46.738 17.158 -15.517 1.00 0.00 H new ATOM 266 N GLY A 18 49.775 17.912 -9.611 1.00 0.00 N ATOM 267 CA GLY A 18 51.189 17.570 -9.531 1.00 0.00 C ATOM 268 C GLY A 18 51.779 18.221 -8.312 1.00 0.00 C ATOM 269 O GLY A 18 52.367 17.571 -7.447 1.00 0.00 O ATOM 0 H GLY A 18 49.297 17.902 -8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 18 51.313 16.488 -9.478 1.00 0.00 H new ATOM 0 HA3 GLY A 18 51.710 17.907 -10.427 1.00 0.00 H new ATOM 273 N MET A 19 51.556 19.522 -8.245 1.00 0.00 N ATOM 274 CA MET A 19 51.989 20.350 -7.129 1.00 0.00 C ATOM 275 C MET A 19 51.771 21.803 -7.493 1.00 0.00 C ATOM 276 O MET A 19 52.671 22.476 -7.994 1.00 0.00 O ATOM 277 CB MET A 19 53.466 20.064 -6.705 1.00 0.00 C ATOM 278 CG MET A 19 53.521 19.488 -5.281 1.00 0.00 C ATOM 279 SD MET A 19 55.249 19.313 -4.769 1.00 0.00 S ATOM 280 CE MET A 19 54.932 18.654 -3.114 1.00 0.00 C ATOM 0 H MET A 19 51.063 20.041 -8.972 1.00 0.00 H new ATOM 0 HA MET A 19 51.390 20.102 -6.253 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.921 19.362 -7.404 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.048 20.984 -6.753 1.00 0.00 H new ATOM 0 HG2 MET A 19 52.990 20.144 -4.591 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.021 18.520 -5.249 1.00 0.00 H new ATOM 0 HE1 MET A 19 55.880 18.469 -2.608 1.00 0.00 H new ATOM 0 HE2 MET A 19 54.349 19.375 -2.541 1.00 0.00 H new ATOM 0 HE3 MET A 19 54.376 17.720 -3.195 1.00 0.00 H new ATOM 290 N ILE A 20 50.529 22.256 -7.303 1.00 0.00 N ATOM 291 CA ILE A 20 50.173 23.612 -7.691 1.00 0.00 C ATOM 292 C ILE A 20 50.368 23.657 -9.193 1.00 0.00 C ATOM 293 O ILE A 20 50.532 24.710 -9.805 1.00 0.00 O ATOM 294 CB ILE A 20 51.060 24.679 -6.993 1.00 0.00 C ATOM 295 CG1 ILE A 20 51.236 24.307 -5.507 1.00 0.00 C ATOM 296 CG2 ILE A 20 50.393 26.063 -7.095 1.00 0.00 C ATOM 297 CD1 ILE A 20 51.986 25.425 -4.769 1.00 0.00 C ATOM 0 H ILE A 20 49.771 21.712 -6.891 1.00 0.00 H new ATOM 0 HA ILE A 20 49.151 23.845 -7.393 1.00 0.00 H new ATOM 0 HB ILE A 20 52.033 24.711 -7.483 1.00 0.00 H new ATOM 0 HG12 ILE A 20 50.261 24.147 -5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 20 51.787 23.371 -5.421 1.00 0.00 H new ATOM 0 HG21 ILE A 20 51.020 26.806 -6.603 1.00 0.00 H new ATOM 0 HG22 ILE A 20 50.268 26.330 -8.144 1.00 0.00 H new ATOM 0 HG23 ILE A 20 49.418 26.033 -6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 20 52.105 25.153 -3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 20 52.968 25.565 -5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 20 51.418 26.353 -4.841 1.00 0.00 H new ATOM 309 N GLN A 21 50.412 22.437 -9.738 1.00 0.00 N ATOM 310 CA GLN A 21 50.659 22.193 -11.157 1.00 0.00 C ATOM 311 C GLN A 21 52.142 21.927 -11.278 1.00 0.00 C ATOM 312 O GLN A 21 52.785 22.255 -12.276 1.00 0.00 O ATOM 313 CB GLN A 21 50.239 23.384 -12.045 1.00 0.00 C ATOM 314 CG GLN A 21 50.017 22.912 -13.487 1.00 0.00 C ATOM 315 CD GLN A 21 49.623 24.104 -14.361 1.00 0.00 C ATOM 316 OE1 GLN A 21 50.472 24.755 -14.937 1.00 0.00 O ATOM 317 NE2 GLN A 21 48.364 24.420 -14.485 1.00 0.00 N ATOM 0 H GLN A 21 50.275 21.583 -9.197 1.00 0.00 H new ATOM 0 HA GLN A 21 50.062 21.350 -11.506 1.00 0.00 H new ATOM 0 HB2 GLN A 21 49.325 23.833 -11.656 1.00 0.00 H new ATOM 0 HB3 GLN A 21 51.009 24.155 -12.021 1.00 0.00 H new ATOM 0 HG2 GLN A 21 50.925 22.449 -13.873 1.00 0.00 H new ATOM 0 HG3 GLN A 21 49.236 22.153 -13.516 1.00 0.00 H new ATOM 0 HE21 GLN A 21 47.651 23.874 -14.002 1.00 0.00 H new ATOM 0 HE22 GLN A 21 48.092 25.213 -15.065 1.00 0.00 H new ATOM 326 N ASN A 22 52.672 21.350 -10.201 1.00 0.00 N ATOM 327 CA ASN A 22 54.084 21.046 -10.102 1.00 0.00 C ATOM 328 C ASN A 22 54.897 22.246 -10.537 1.00 0.00 C ATOM 329 O ASN A 22 55.798 22.152 -11.372 1.00 0.00 O ATOM 330 CB ASN A 22 54.405 19.802 -10.914 1.00 0.00 C ATOM 331 CG ASN A 22 55.912 19.536 -10.876 1.00 0.00 C ATOM 332 OD1 ASN A 22 56.554 19.759 -9.869 1.00 0.00 O ATOM 333 ND2 ASN A 22 56.507 19.066 -11.938 1.00 0.00 N ATOM 0 H ASN A 22 52.130 21.084 -9.379 1.00 0.00 H new ATOM 0 HA ASN A 22 54.348 20.831 -9.066 1.00 0.00 H new ATOM 0 HB2 ASN A 22 53.864 18.945 -10.513 1.00 0.00 H new ATOM 0 HB3 ASN A 22 54.075 19.933 -11.944 1.00 0.00 H new ATOM 0 HD21 ASN A 22 57.511 18.886 -11.923 1.00 0.00 H new ATOM 0 HD22 ASN A 22 55.968 18.879 -12.784 1.00 0.00 H new ATOM 340 N HIS A 23 54.549 23.385 -9.944 1.00 0.00 N ATOM 341 CA HIS A 23 55.230 24.640 -10.249 1.00 0.00 C ATOM 342 C HIS A 23 55.177 24.927 -11.746 1.00 0.00 C ATOM 343 O HIS A 23 54.550 24.190 -12.507 1.00 0.00 O ATOM 344 CB HIS A 23 56.687 24.570 -9.791 1.00 0.00 C ATOM 345 CG HIS A 23 56.744 24.083 -8.368 1.00 0.00 C ATOM 346 ND1 HIS A 23 55.621 24.030 -7.559 1.00 0.00 N ATOM 347 CD2 HIS A 23 57.784 23.622 -7.598 1.00 0.00 C ATOM 348 CE1 HIS A 23 56.006 23.554 -6.361 1.00 0.00 C ATOM 349 NE2 HIS A 23 57.314 23.288 -6.331 1.00 0.00 N ATOM 0 H HIS A 23 53.803 23.465 -9.253 1.00 0.00 H new ATOM 0 HA HIS A 23 54.723 25.445 -9.718 1.00 0.00 H new ATOM 0 HB2 HIS A 23 57.251 23.899 -10.439 1.00 0.00 H new ATOM 0 HB3 HIS A 23 57.151 25.553 -9.869 1.00 0.00 H new ATOM 0 HD2 HIS A 23 58.809 23.532 -7.925 1.00 0.00 H new ATOM 0 HE1 HIS A 23 55.338 23.405 -5.525 1.00 0.00 H new ATOM 0 HE2 HIS A 23 57.853 22.919 -5.548 1.00 0.00 H new ATOM 357 N HIS A 24 55.840 26.000 -12.161 1.00 0.00 N ATOM 358 CA HIS A 24 55.863 26.374 -13.571 1.00 0.00 C ATOM 359 C HIS A 24 56.706 25.389 -14.372 1.00 0.00 C ATOM 360 O HIS A 24 57.627 24.769 -13.841 1.00 0.00 O ATOM 361 CB HIS A 24 56.435 27.785 -13.729 1.00 0.00 C ATOM 362 CG HIS A 24 55.709 28.726 -12.807 1.00 0.00 C ATOM 363 ND1 HIS A 24 56.183 29.033 -11.541 1.00 0.00 N ATOM 364 CD2 HIS A 24 54.542 29.434 -12.952 1.00 0.00 C ATOM 365 CE1 HIS A 24 55.314 29.892 -10.981 1.00 0.00 C ATOM 366 NE2 HIS A 24 54.294 30.170 -11.798 1.00 0.00 N ATOM 0 H HIS A 24 56.365 26.623 -11.547 1.00 0.00 H new ATOM 0 HA HIS A 24 54.841 26.353 -13.950 1.00 0.00 H new ATOM 0 HB2 HIS A 24 57.501 27.785 -13.500 1.00 0.00 H new ATOM 0 HB3 HIS A 24 56.331 28.118 -14.762 1.00 0.00 H new ATOM 0 HD2 HIS A 24 53.912 29.422 -13.829 1.00 0.00 H new ATOM 0 HE1 HIS A 24 55.427 30.307 -9.990 1.00 0.00 H new ATOM 0 HE2 HIS A 24 53.504 30.789 -11.615 1.00 0.00 H new TER 374 HIS A 24