USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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= -0.085 (180deg=-0.13) USER MOD Single : A 3 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.31) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -1.42 F(o=-2.3!,f=-1.4) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.512 F(o=-1.7,f=-0.51) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0237 USER MOD Single : A 17 HIS : no HD1:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 21 THR OG1 : rot 94:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.383 16.111 4.276 1.00 0.00 N ATOM 2 CA PHE A 1 -0.314 15.097 4.510 1.00 0.00 C ATOM 3 C PHE A 1 -0.751 13.732 3.967 1.00 0.00 C ATOM 4 O PHE A 1 -0.138 12.718 4.243 1.00 0.00 O ATOM 5 CB PHE A 1 -0.145 15.044 6.028 1.00 0.00 C ATOM 6 CG PHE A 1 1.086 15.825 6.425 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.358 15.349 6.088 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.953 17.028 7.131 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.498 16.073 6.456 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.093 17.752 7.499 1.00 0.00 C ATOM 11 CZ PHE A 1 3.365 17.276 7.162 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.112 17.010 4.722 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.507 16.255 3.254 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.277 15.775 4.689 1.00 0.00 H new ATOM 0 HA PHE A 1 0.618 15.354 4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.026 15.459 6.517 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.055 14.009 6.359 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.460 14.422 5.543 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.028 17.396 7.391 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.479 15.705 6.196 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.991 18.679 8.044 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.244 17.836 7.446 1.00 0.00 H new ATOM 23 N PHE A 2 -1.804 13.699 3.198 1.00 0.00 N ATOM 24 CA PHE A 2 -2.275 12.400 2.640 1.00 0.00 C ATOM 25 C PHE A 2 -1.107 11.650 1.998 1.00 0.00 C ATOM 26 O PHE A 2 -1.072 10.436 1.979 1.00 0.00 O ATOM 27 CB PHE A 2 -3.320 12.771 1.591 1.00 0.00 C ATOM 28 CG PHE A 2 -4.676 12.799 2.239 1.00 0.00 C ATOM 29 CD1 PHE A 2 -5.257 11.603 2.648 1.00 0.00 C ATOM 30 CD2 PHE A 2 -5.346 14.011 2.434 1.00 0.00 C ATOM 31 CE1 PHE A 2 -6.519 11.606 3.256 1.00 0.00 C ATOM 32 CE2 PHE A 2 -6.607 14.021 3.041 1.00 0.00 C ATOM 33 CZ PHE A 2 -7.194 12.817 3.452 1.00 0.00 C ATOM 0 H PHE A 2 -2.358 14.513 2.932 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.689 11.746 3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.090 13.744 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.308 12.048 0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.734 10.670 2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.891 14.938 2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.970 10.677 3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.127 14.955 3.192 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.167 12.823 3.920 1.00 0.00 H new ATOM 43 N HIS A 3 -0.148 12.362 1.477 1.00 0.00 N ATOM 44 CA HIS A 3 1.020 11.687 0.844 1.00 0.00 C ATOM 45 C HIS A 3 1.616 10.667 1.814 1.00 0.00 C ATOM 46 O HIS A 3 1.879 9.534 1.462 1.00 0.00 O ATOM 47 CB HIS A 3 2.020 12.806 0.557 1.00 0.00 C ATOM 48 CG HIS A 3 1.993 13.140 -0.909 1.00 0.00 C ATOM 49 ND1 HIS A 3 0.833 13.063 -1.664 1.00 0.00 N ATOM 50 CD2 HIS A 3 2.975 13.556 -1.774 1.00 0.00 C ATOM 51 CE1 HIS A 3 1.143 13.423 -2.922 1.00 0.00 C ATOM 52 NE2 HIS A 3 2.435 13.734 -3.044 1.00 0.00 N ATOM 0 H HIS A 3 -0.122 13.382 1.462 1.00 0.00 H new ATOM 0 HA HIS A 3 0.749 11.148 -0.063 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.773 13.689 1.146 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.023 12.496 0.852 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.009 13.720 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.433 13.456 -3.735 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.922 14.037 -3.887 1.00 0.00 H new ATOM 60 N HIS A 4 1.826 11.065 3.036 1.00 0.00 N ATOM 61 CA HIS A 4 2.400 10.127 4.043 1.00 0.00 C ATOM 62 C HIS A 4 1.387 9.060 4.414 1.00 0.00 C ATOM 63 O HIS A 4 1.690 8.103 5.100 1.00 0.00 O ATOM 64 CB HIS A 4 2.722 10.997 5.253 1.00 0.00 C ATOM 65 CG HIS A 4 4.210 11.056 5.450 1.00 0.00 C ATOM 66 ND1 HIS A 4 5.228 11.436 4.612 1.00 0.00 N flip ATOM 67 CD2 HIS A 4 4.817 10.694 6.642 1.00 0.00 C flip ATOM 68 CE1 HIS A 4 6.448 11.313 5.270 1.00 0.00 C flip ATOM 69 NE2 HIS A 4 6.143 10.862 6.490 1.00 0.00 N flip ATOM 0 H HIS A 4 1.625 12.003 3.384 1.00 0.00 H new ATOM 0 HA HIS A 4 3.280 9.608 3.664 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.324 12.001 5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.243 10.590 6.144 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.316 10.341 7.532 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.430 11.534 4.879 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.831 10.669 7.217 1.00 0.00 H new ATOM 77 N ILE A 5 0.189 9.221 3.971 1.00 0.00 N ATOM 78 CA ILE A 5 -0.860 8.230 4.291 1.00 0.00 C ATOM 79 C ILE A 5 -1.101 7.338 3.089 1.00 0.00 C ATOM 80 O ILE A 5 -1.040 6.132 3.176 1.00 0.00 O ATOM 81 CB ILE A 5 -2.075 9.077 4.579 1.00 0.00 C ATOM 82 CG1 ILE A 5 -1.670 10.180 5.547 1.00 0.00 C ATOM 83 CG2 ILE A 5 -3.185 8.220 5.190 1.00 0.00 C ATOM 84 CD1 ILE A 5 -0.982 9.554 6.755 1.00 0.00 C ATOM 0 H ILE A 5 -0.117 10.004 3.394 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.601 7.576 5.123 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.454 9.512 3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.999 10.885 5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.548 10.743 5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.056 8.843 5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.460 7.429 4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.832 7.776 6.121 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.689 10.338 7.453 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.669 8.866 7.249 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.096 9.010 6.428 1.00 0.00 H new ATOM 96 N PHE A 6 -1.346 7.921 1.958 1.00 0.00 N ATOM 97 CA PHE A 6 -1.554 7.081 0.749 1.00 0.00 C ATOM 98 C PHE A 6 -0.410 6.081 0.688 1.00 0.00 C ATOM 99 O PHE A 6 -0.566 4.958 0.259 1.00 0.00 O ATOM 100 CB PHE A 6 -1.517 8.040 -0.440 1.00 0.00 C ATOM 101 CG PHE A 6 -2.490 7.566 -1.494 1.00 0.00 C ATOM 102 CD1 PHE A 6 -2.070 6.661 -2.477 1.00 0.00 C ATOM 103 CD2 PHE A 6 -3.812 8.025 -1.485 1.00 0.00 C ATOM 104 CE1 PHE A 6 -2.972 6.216 -3.451 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.714 7.580 -2.459 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.294 6.676 -3.441 1.00 0.00 C ATOM 0 H PHE A 6 -1.412 8.929 1.814 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.495 6.531 0.754 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.776 9.048 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.509 8.086 -0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.050 6.306 -2.484 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.136 8.722 -0.727 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.648 5.519 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.734 7.935 -2.452 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.990 6.333 -4.192 1.00 0.00 H new ATOM 116 N ARG A 7 0.734 6.479 1.171 1.00 0.00 N ATOM 117 CA ARG A 7 1.887 5.551 1.203 1.00 0.00 C ATOM 118 C ARG A 7 1.798 4.740 2.497 1.00 0.00 C ATOM 119 O ARG A 7 2.222 3.603 2.564 1.00 0.00 O ATOM 120 CB ARG A 7 3.137 6.452 1.146 1.00 0.00 C ATOM 121 CG ARG A 7 3.788 6.610 2.530 1.00 0.00 C ATOM 122 CD ARG A 7 5.214 7.144 2.360 1.00 0.00 C ATOM 123 NE ARG A 7 5.146 8.573 2.774 1.00 0.00 N ATOM 124 CZ ARG A 7 5.384 9.515 1.903 1.00 0.00 C ATOM 125 NH1 ARG A 7 4.740 9.533 0.769 1.00 0.00 N ATOM 126 NH2 ARG A 7 6.267 10.439 2.168 1.00 0.00 N ATOM 0 H ARG A 7 0.916 7.410 1.545 1.00 0.00 H new ATOM 0 HA ARG A 7 1.915 4.838 0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.860 6.027 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.861 7.433 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.202 7.294 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.806 5.651 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.919 6.588 2.978 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.550 7.048 1.328 1.00 0.00 H new ATOM 0 HE ARG A 7 4.914 8.815 3.737 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.050 8.811 0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.926 10.270 0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.770 10.424 3.055 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.454 11.176 1.488 1.00 0.00 H new ATOM 140 N GLY A 8 1.226 5.318 3.527 1.00 0.00 N ATOM 141 CA GLY A 8 1.091 4.572 4.809 1.00 0.00 C ATOM 142 C GLY A 8 -0.007 3.515 4.660 1.00 0.00 C ATOM 143 O GLY A 8 0.078 2.435 5.209 1.00 0.00 O ATOM 0 H GLY A 8 0.851 6.267 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.037 4.097 5.069 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.845 5.258 5.619 1.00 0.00 H new ATOM 147 N ILE A 9 -1.041 3.820 3.918 1.00 0.00 N ATOM 148 CA ILE A 9 -2.148 2.839 3.727 1.00 0.00 C ATOM 149 C ILE A 9 -1.828 1.890 2.570 1.00 0.00 C ATOM 150 O ILE A 9 -2.070 0.701 2.640 1.00 0.00 O ATOM 151 CB ILE A 9 -3.373 3.690 3.397 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.745 4.539 4.615 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.547 2.781 3.033 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.440 5.819 4.151 1.00 0.00 C ATOM 0 H ILE A 9 -1.165 4.710 3.435 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.304 2.218 4.609 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.145 4.341 2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.402 3.975 5.277 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.850 4.785 5.187 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.420 3.390 2.798 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.283 2.175 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.776 2.128 3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.705 6.424 5.018 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.768 6.385 3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.343 5.562 3.598 1.00 0.00 H new ATOM 166 N VAL A 10 -1.292 2.404 1.500 1.00 0.00 N ATOM 167 CA VAL A 10 -0.965 1.523 0.340 1.00 0.00 C ATOM 168 C VAL A 10 0.031 0.436 0.764 1.00 0.00 C ATOM 169 O VAL A 10 -0.011 -0.678 0.281 1.00 0.00 O ATOM 170 CB VAL A 10 -0.342 2.447 -0.710 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.425 1.613 -1.739 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.448 3.232 -1.419 1.00 0.00 C ATOM 0 H VAL A 10 -1.066 3.391 1.376 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.847 1.012 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 10 0.343 3.139 -0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.867 2.273 -2.485 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.214 1.052 -1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.259 0.919 -2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.005 3.890 -2.167 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.132 2.537 -1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.996 3.829 -0.689 1.00 0.00 H new ATOM 182 N HIS A 11 0.925 0.749 1.661 1.00 0.00 N ATOM 183 CA HIS A 11 1.919 -0.269 2.110 1.00 0.00 C ATOM 184 C HIS A 11 1.270 -1.245 3.091 1.00 0.00 C ATOM 185 O HIS A 11 1.320 -2.447 2.917 1.00 0.00 O ATOM 186 CB HIS A 11 3.020 0.528 2.808 1.00 0.00 C ATOM 187 CG HIS A 11 3.855 1.243 1.782 1.00 0.00 C ATOM 188 ND1 HIS A 11 3.516 2.013 0.697 1.00 0.00 N flip ATOM 189 CD2 HIS A 11 5.241 1.213 1.807 1.00 0.00 C flip ATOM 190 CE1 HIS A 11 4.671 2.455 0.057 1.00 0.00 C flip ATOM 191 NE2 HIS A 11 5.681 1.944 0.767 1.00 0.00 N flip ATOM 0 H HIS A 11 1.011 1.664 2.103 1.00 0.00 H new ATOM 0 HA HIS A 11 2.305 -0.858 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.580 1.247 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.646 -0.140 3.400 1.00 0.00 H new ATOM 0 HD2 HIS A 11 5.855 0.697 2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.736 3.077 -0.824 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.666 2.090 0.547 1.00 0.00 H new ATOM 199 N VAL A 12 0.662 -0.733 4.121 1.00 0.00 N ATOM 200 CA VAL A 12 0.004 -1.619 5.122 1.00 0.00 C ATOM 201 C VAL A 12 -0.911 -2.616 4.410 1.00 0.00 C ATOM 202 O VAL A 12 -1.146 -3.708 4.885 1.00 0.00 O ATOM 203 CB VAL A 12 -0.812 -0.672 5.996 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.127 0.249 6.776 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.722 0.162 5.107 1.00 0.00 C ATOM 0 H VAL A 12 0.591 0.266 4.315 1.00 0.00 H new ATOM 0 HA VAL A 12 0.718 -2.201 5.705 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.411 -1.248 6.701 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.460 0.924 7.399 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.782 -0.350 7.408 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.729 0.831 6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.309 0.842 5.724 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.118 0.738 4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.392 -0.496 4.553 1.00 0.00 H new ATOM 215 N GLY A 13 -1.427 -2.245 3.272 1.00 0.00 N ATOM 216 CA GLY A 13 -2.323 -3.169 2.527 1.00 0.00 C ATOM 217 C GLY A 13 -1.481 -4.209 1.790 1.00 0.00 C ATOM 218 O GLY A 13 -1.913 -5.322 1.560 1.00 0.00 O ATOM 0 H GLY A 13 -1.266 -1.342 2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.009 -3.662 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.932 -2.609 1.817 1.00 0.00 H new ATOM 222 N LYS A 14 -0.278 -3.861 1.419 1.00 0.00 N ATOM 223 CA LYS A 14 0.585 -4.838 0.698 1.00 0.00 C ATOM 224 C LYS A 14 1.315 -5.727 1.700 1.00 0.00 C ATOM 225 O LYS A 14 1.379 -6.932 1.546 1.00 0.00 O ATOM 226 CB LYS A 14 1.575 -3.992 -0.100 1.00 0.00 C ATOM 227 CG LYS A 14 2.069 -4.790 -1.307 1.00 0.00 C ATOM 228 CD LYS A 14 3.473 -5.323 -1.023 1.00 0.00 C ATOM 229 CE LYS A 14 3.384 -6.781 -0.569 1.00 0.00 C ATOM 230 NZ LYS A 14 4.708 -7.372 -0.908 1.00 0.00 N ATOM 0 H LYS A 14 0.142 -2.946 1.584 1.00 0.00 H new ATOM 0 HA LYS A 14 0.010 -5.497 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.098 -3.070 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.417 -3.707 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.389 -5.617 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.081 -4.158 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.090 -5.247 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.953 -4.720 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.183 -6.850 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.576 -7.305 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.724 -8.373 -0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.869 -7.299 -1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.457 -6.858 -0.402 1.00 0.00 H new ATOM 244 N THR A 15 1.849 -5.148 2.734 1.00 0.00 N ATOM 245 CA THR A 15 2.555 -5.970 3.753 1.00 0.00 C ATOM 246 C THR A 15 1.581 -6.998 4.328 1.00 0.00 C ATOM 247 O THR A 15 1.973 -7.960 4.957 1.00 0.00 O ATOM 248 CB THR A 15 2.997 -4.980 4.831 1.00 0.00 C ATOM 249 OG1 THR A 15 3.634 -3.868 4.217 1.00 0.00 O ATOM 250 CG2 THR A 15 3.974 -5.666 5.787 1.00 0.00 C ATOM 0 H THR A 15 1.828 -4.145 2.919 1.00 0.00 H new ATOM 0 HA THR A 15 3.405 -6.515 3.344 1.00 0.00 H new ATOM 0 HB THR A 15 2.126 -4.638 5.390 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.917 -3.231 4.906 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.288 -4.959 6.555 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.485 -6.519 6.257 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.846 -6.009 5.231 1.00 0.00 H new ATOM 258 N ILE A 16 0.309 -6.801 4.108 1.00 0.00 N ATOM 259 CA ILE A 16 -0.699 -7.766 4.632 1.00 0.00 C ATOM 260 C ILE A 16 -0.882 -8.906 3.641 1.00 0.00 C ATOM 261 O ILE A 16 -0.871 -10.048 4.014 1.00 0.00 O ATOM 262 CB ILE A 16 -1.985 -6.943 4.807 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.029 -6.366 6.226 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.220 -7.823 4.590 1.00 0.00 C ATOM 265 CD1 ILE A 16 -0.667 -5.767 6.587 1.00 0.00 C ATOM 0 H ILE A 16 -0.076 -6.013 3.587 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.401 -8.226 5.574 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.987 -6.138 4.072 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.802 -5.600 6.293 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.292 -7.148 6.938 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.121 -7.223 4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.199 -8.237 3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.219 -8.636 5.316 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.705 -5.359 7.597 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.096 -6.543 6.538 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.421 -4.972 5.883 1.00 0.00 H new ATOM 277 N HIS A 17 -1.040 -8.621 2.386 1.00 0.00 N ATOM 278 CA HIS A 17 -1.206 -9.733 1.413 1.00 0.00 C ATOM 279 C HIS A 17 -0.163 -10.811 1.687 1.00 0.00 C ATOM 280 O HIS A 17 -0.469 -11.982 1.750 1.00 0.00 O ATOM 281 CB HIS A 17 -0.963 -9.110 0.054 1.00 0.00 C ATOM 282 CG HIS A 17 -2.197 -8.376 -0.396 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.530 -8.241 -1.734 1.00 0.00 N ATOM 284 CD2 HIS A 17 -3.188 -7.734 0.304 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.678 -7.542 -1.798 1.00 0.00 C ATOM 286 NE2 HIS A 17 -4.122 -7.207 -0.582 1.00 0.00 N ATOM 0 H HIS A 17 -1.062 -7.680 1.992 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.190 -10.198 1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.118 -8.423 0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.704 -9.883 -0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.235 -7.651 1.380 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.179 -7.283 -2.719 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.964 -6.679 -0.353 1.00 0.00 H new ATOM 294 N ARG A 18 1.069 -10.424 1.863 1.00 0.00 N ATOM 295 CA ARG A 18 2.118 -11.436 2.148 1.00 0.00 C ATOM 296 C ARG A 18 1.937 -11.950 3.567 1.00 0.00 C ATOM 297 O ARG A 18 1.980 -13.137 3.822 1.00 0.00 O ATOM 298 CB ARG A 18 3.447 -10.697 1.997 1.00 0.00 C ATOM 299 CG ARG A 18 4.562 -11.699 1.692 1.00 0.00 C ATOM 300 CD ARG A 18 5.741 -11.451 2.635 1.00 0.00 C ATOM 301 NE ARG A 18 6.202 -12.807 3.041 1.00 0.00 N ATOM 302 CZ ARG A 18 7.309 -12.942 3.719 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.850 -11.906 4.298 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.874 -14.115 3.818 1.00 0.00 N ATOM 0 H ARG A 18 1.392 -9.457 1.822 1.00 0.00 H new ATOM 0 HA ARG A 18 2.072 -12.296 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.376 -9.962 1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.676 -10.150 2.912 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.193 -12.718 1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.884 -11.597 0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.536 -10.897 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.437 -10.862 3.500 1.00 0.00 H new ATOM 0 HE ARG A 18 5.653 -13.629 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.408 -10.990 4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.715 -12.012 4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.450 -14.925 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.739 -14.221 4.348 1.00 0.00 H new ATOM 318 N LEU A 19 1.705 -11.066 4.489 1.00 0.00 N ATOM 319 CA LEU A 19 1.488 -11.506 5.887 1.00 0.00 C ATOM 320 C LEU A 19 0.198 -12.319 5.945 1.00 0.00 C ATOM 321 O LEU A 19 -0.064 -13.024 6.898 1.00 0.00 O ATOM 322 CB LEU A 19 1.356 -10.217 6.697 1.00 0.00 C ATOM 323 CG LEU A 19 2.736 -9.788 7.194 1.00 0.00 C ATOM 324 CD1 LEU A 19 3.188 -10.730 8.310 1.00 0.00 C ATOM 325 CD2 LEU A 19 3.737 -9.850 6.038 1.00 0.00 C ATOM 0 H LEU A 19 1.656 -10.059 4.335 1.00 0.00 H new ATOM 0 HA LEU A 19 2.294 -12.130 6.273 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.918 -9.431 6.082 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.685 -10.372 7.542 1.00 0.00 H new ATOM 0 HG LEU A 19 2.685 -8.768 7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.172 -10.426 8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.475 -10.687 9.133 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.240 -11.749 7.927 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.721 -9.544 6.392 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.789 -10.870 5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.414 -9.180 5.241 1.00 0.00 H new ATOM 337 N VAL A 20 -0.617 -12.216 4.926 1.00 0.00 N ATOM 338 CA VAL A 20 -1.900 -12.984 4.932 1.00 0.00 C ATOM 339 C VAL A 20 -1.816 -14.191 3.991 1.00 0.00 C ATOM 340 O VAL A 20 -2.321 -15.256 4.286 1.00 0.00 O ATOM 341 CB VAL A 20 -2.977 -11.977 4.496 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.320 -12.163 3.021 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.236 -12.196 5.336 1.00 0.00 C ATOM 0 H VAL A 20 -0.453 -11.641 4.100 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.131 -13.399 5.913 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.595 -10.967 4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.084 -11.441 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.426 -12.007 2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.696 -13.173 2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.004 -11.485 5.032 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.602 -13.212 5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.001 -12.047 6.390 1.00 0.00 H new ATOM 353 N THR A 21 -1.187 -14.033 2.864 1.00 0.00 N ATOM 354 CA THR A 21 -1.073 -15.169 1.907 1.00 0.00 C ATOM 355 C THR A 21 -0.179 -16.269 2.490 1.00 0.00 C ATOM 356 O THR A 21 -0.024 -17.327 1.913 1.00 0.00 O ATOM 357 CB THR A 21 -0.436 -14.566 0.655 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.326 -13.617 0.084 1.00 0.00 O ATOM 359 CG2 THR A 21 -0.150 -15.674 -0.361 1.00 0.00 C ATOM 0 H THR A 21 -0.745 -13.165 2.561 1.00 0.00 H new ATOM 0 HA THR A 21 -2.038 -15.628 1.694 1.00 0.00 H new ATOM 0 HB THR A 21 0.499 -14.074 0.924 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.109 -12.722 0.420 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.304 -15.242 -1.253 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.533 -16.402 0.077 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.083 -16.169 -0.632 1.00 0.00 H new ATOM 367 N GLY A 22 0.414 -16.029 3.631 1.00 0.00 N ATOM 368 CA GLY A 22 1.296 -17.063 4.244 1.00 0.00 C ATOM 369 C GLY A 22 0.438 -18.174 4.853 1.00 0.00 C ATOM 370 O GLY A 22 0.017 -18.016 5.987 1.00 0.00 O ATOM 371 OXT GLY A 22 0.219 -19.165 4.175 1.00 0.00 O ATOM 0 H GLY A 22 0.325 -15.163 4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.965 -17.478 3.490 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.923 -16.611 5.013 1.00 0.00 H new TER 375 GLY A 22