USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.864 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.25! C(o=-3.3!,f=-14!) USER MOD Single : A 22 THR OG1 : rot -8:sc= -0.995! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.763 -1.936 -12.970 1.00 0.00 N ATOM 2 CA GLY A 1 12.611 -0.676 -12.119 1.00 0.00 C ATOM 3 C GLY A 1 12.141 0.588 -12.754 1.00 0.00 C ATOM 4 O GLY A 1 11.047 0.663 -13.276 1.00 0.00 O ATOM 0 H1 GLY A 1 13.098 -2.719 -12.374 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.844 -2.186 -13.387 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.451 -1.761 -13.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.920 -0.911 -11.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.580 -0.471 -11.663 1.00 0.00 H new ATOM 10 N SER A 2 12.953 1.609 -12.730 1.00 0.00 N ATOM 11 CA SER A 2 12.547 2.901 -13.353 1.00 0.00 C ATOM 12 C SER A 2 11.453 3.566 -12.514 1.00 0.00 C ATOM 13 O SER A 2 11.072 3.082 -11.465 1.00 0.00 O ATOM 14 CB SER A 2 12.018 2.641 -14.763 1.00 0.00 C ATOM 15 OG SER A 2 12.582 1.435 -15.261 1.00 0.00 O ATOM 0 H SER A 2 13.881 1.605 -12.306 1.00 0.00 H new ATOM 0 HA SER A 2 13.412 3.562 -13.401 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.931 2.569 -14.748 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.273 3.473 -15.419 1.00 0.00 H new ATOM 0 HG SER A 2 12.243 1.264 -16.165 1.00 0.00 H new ATOM 21 N GLU A 3 10.944 4.678 -12.973 1.00 0.00 N ATOM 22 CA GLU A 3 9.876 5.383 -12.214 1.00 0.00 C ATOM 23 C GLU A 3 8.805 4.381 -11.784 1.00 0.00 C ATOM 24 O GLU A 3 8.163 4.544 -10.766 1.00 0.00 O ATOM 25 CB GLU A 3 9.243 6.454 -13.105 1.00 0.00 C ATOM 26 CG GLU A 3 10.197 7.643 -13.231 1.00 0.00 C ATOM 27 CD GLU A 3 10.056 8.266 -14.621 1.00 0.00 C ATOM 28 OE1 GLU A 3 10.430 7.615 -15.581 1.00 0.00 O ATOM 29 OE2 GLU A 3 9.576 9.385 -14.701 1.00 0.00 O ATOM 0 H GLU A 3 11.224 5.128 -13.844 1.00 0.00 H new ATOM 0 HA GLU A 3 10.308 5.851 -11.330 1.00 0.00 H new ATOM 0 HB2 GLU A 3 9.027 6.041 -14.091 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.293 6.780 -12.681 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.974 8.385 -12.464 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.225 7.317 -13.070 1.00 0.00 H new ATOM 36 N LYS A 4 8.606 3.343 -12.550 1.00 0.00 N ATOM 37 CA LYS A 4 7.575 2.333 -12.179 1.00 0.00 C ATOM 38 C LYS A 4 7.914 1.741 -10.811 1.00 0.00 C ATOM 39 O LYS A 4 7.139 1.823 -9.879 1.00 0.00 O ATOM 40 CB LYS A 4 7.550 1.219 -13.227 1.00 0.00 C ATOM 41 CG LYS A 4 6.405 1.470 -14.211 1.00 0.00 C ATOM 42 CD LYS A 4 6.690 2.741 -15.013 1.00 0.00 C ATOM 43 CE LYS A 4 6.385 2.492 -16.492 1.00 0.00 C ATOM 44 NZ LYS A 4 7.605 2.762 -17.304 1.00 0.00 N ATOM 0 H LYS A 4 9.112 3.151 -13.415 1.00 0.00 H new ATOM 0 HA LYS A 4 6.596 2.811 -12.136 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.500 1.185 -13.760 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.421 0.251 -12.742 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.297 0.619 -14.884 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.463 1.571 -13.671 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.081 3.564 -14.639 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.732 3.035 -14.890 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.058 1.462 -16.638 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.568 3.135 -16.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.398 2.593 -18.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.897 3.751 -17.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.373 2.131 -16.998 1.00 0.00 H new ATOM 58 N MET A 5 9.068 1.145 -10.680 1.00 0.00 N ATOM 59 CA MET A 5 9.455 0.551 -9.370 1.00 0.00 C ATOM 60 C MET A 5 9.334 1.610 -8.274 1.00 0.00 C ATOM 61 O MET A 5 9.067 1.302 -7.129 1.00 0.00 O ATOM 62 CB MET A 5 10.900 0.053 -9.439 1.00 0.00 C ATOM 63 CG MET A 5 10.914 -1.472 -9.597 1.00 0.00 C ATOM 64 SD MET A 5 9.764 -1.965 -10.908 1.00 0.00 S ATOM 65 CE MET A 5 8.997 -3.347 -10.028 1.00 0.00 C ATOM 0 H MET A 5 9.759 1.044 -11.424 1.00 0.00 H new ATOM 0 HA MET A 5 8.794 -0.285 -9.143 1.00 0.00 H new ATOM 0 HB2 MET A 5 11.416 0.520 -10.278 1.00 0.00 H new ATOM 0 HB3 MET A 5 11.437 0.340 -8.535 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.921 -1.812 -9.837 1.00 0.00 H new ATOM 0 HG3 MET A 5 10.633 -1.947 -8.657 1.00 0.00 H new ATOM 0 HE1 MET A 5 8.240 -3.808 -10.663 1.00 0.00 H new ATOM 0 HE2 MET A 5 9.758 -4.085 -9.776 1.00 0.00 H new ATOM 0 HE3 MET A 5 8.530 -2.982 -9.114 1.00 0.00 H new ATOM 75 N SER A 6 9.529 2.855 -8.609 1.00 0.00 N ATOM 76 CA SER A 6 9.422 3.928 -7.579 1.00 0.00 C ATOM 77 C SER A 6 7.956 4.099 -7.171 1.00 0.00 C ATOM 78 O SER A 6 7.645 4.350 -6.022 1.00 0.00 O ATOM 79 CB SER A 6 9.949 5.242 -8.154 1.00 0.00 C ATOM 80 OG SER A 6 10.159 6.168 -7.095 1.00 0.00 O ATOM 0 H SER A 6 9.758 3.176 -9.550 1.00 0.00 H new ATOM 0 HA SER A 6 10.012 3.653 -6.705 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.881 5.069 -8.691 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.238 5.649 -8.873 1.00 0.00 H new ATOM 0 HG SER A 6 10.499 7.011 -7.461 1.00 0.00 H new ATOM 86 N THR A 7 7.052 3.958 -8.103 1.00 0.00 N ATOM 87 CA THR A 7 5.608 4.109 -7.771 1.00 0.00 C ATOM 88 C THR A 7 5.104 2.815 -7.136 1.00 0.00 C ATOM 89 O THR A 7 4.072 2.784 -6.494 1.00 0.00 O ATOM 90 CB THR A 7 4.816 4.395 -9.049 1.00 0.00 C ATOM 91 OG1 THR A 7 5.098 5.714 -9.493 1.00 0.00 O ATOM 92 CG2 THR A 7 3.319 4.258 -8.769 1.00 0.00 C ATOM 0 H THR A 7 7.252 3.745 -9.080 1.00 0.00 H new ATOM 0 HA THR A 7 5.476 4.936 -7.074 1.00 0.00 H new ATOM 0 HB THR A 7 5.104 3.681 -9.821 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.593 5.898 -10.312 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.758 4.462 -9.681 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.104 3.245 -8.430 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.027 4.969 -7.996 1.00 0.00 H new ATOM 100 N ALA A 8 5.831 1.748 -7.306 1.00 0.00 N ATOM 101 CA ALA A 8 5.407 0.455 -6.709 1.00 0.00 C ATOM 102 C ALA A 8 5.907 0.392 -5.268 1.00 0.00 C ATOM 103 O ALA A 8 5.277 -0.181 -4.402 1.00 0.00 O ATOM 104 CB ALA A 8 6.008 -0.697 -7.515 1.00 0.00 C ATOM 0 H ALA A 8 6.703 1.716 -7.834 1.00 0.00 H new ATOM 0 HA ALA A 8 4.320 0.373 -6.725 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.698 -1.647 -7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.659 -0.640 -8.546 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.096 -0.626 -7.495 1.00 0.00 H new ATOM 110 N ILE A 9 7.038 0.986 -5.008 1.00 0.00 N ATOM 111 CA ILE A 9 7.588 0.973 -3.625 1.00 0.00 C ATOM 112 C ILE A 9 6.762 1.910 -2.744 1.00 0.00 C ATOM 113 O ILE A 9 6.422 1.584 -1.625 1.00 0.00 O ATOM 114 CB ILE A 9 9.046 1.439 -3.644 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.144 2.802 -4.339 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.900 0.423 -4.404 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.597 3.280 -4.322 1.00 0.00 C ATOM 0 H ILE A 9 7.606 1.481 -5.696 1.00 0.00 H new ATOM 0 HA ILE A 9 7.541 -0.040 -3.226 1.00 0.00 H new ATOM 0 HB ILE A 9 9.407 1.526 -2.619 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.787 2.725 -5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.506 3.527 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.938 0.757 -4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.837 -0.547 -3.911 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.535 0.334 -5.427 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.667 4.249 -4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.937 3.373 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.223 2.559 -4.847 1.00 0.00 H new ATOM 129 N SER A 10 6.429 3.069 -3.242 1.00 0.00 N ATOM 130 CA SER A 10 5.618 4.016 -2.427 1.00 0.00 C ATOM 131 C SER A 10 4.199 3.465 -2.295 1.00 0.00 C ATOM 132 O SER A 10 3.652 3.382 -1.214 1.00 0.00 O ATOM 133 CB SER A 10 5.579 5.381 -3.115 1.00 0.00 C ATOM 134 OG SER A 10 5.786 6.400 -2.147 1.00 0.00 O ATOM 0 H SER A 10 6.682 3.400 -4.173 1.00 0.00 H new ATOM 0 HA SER A 10 6.063 4.129 -1.438 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.347 5.435 -3.886 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.619 5.524 -3.611 1.00 0.00 H new ATOM 0 HG SER A 10 5.763 7.277 -2.585 1.00 0.00 H new ATOM 140 N VAL A 11 3.601 3.079 -3.387 1.00 0.00 N ATOM 141 CA VAL A 11 2.223 2.523 -3.322 1.00 0.00 C ATOM 142 C VAL A 11 2.238 1.259 -2.461 1.00 0.00 C ATOM 143 O VAL A 11 1.234 0.864 -1.904 1.00 0.00 O ATOM 144 CB VAL A 11 1.744 2.177 -4.733 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.387 1.475 -4.657 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.607 3.461 -5.554 1.00 0.00 C ATOM 0 H VAL A 11 4.008 3.125 -4.321 1.00 0.00 H new ATOM 0 HA VAL A 11 1.548 3.259 -2.885 1.00 0.00 H new ATOM 0 HB VAL A 11 2.468 1.515 -5.208 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.048 1.229 -5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.483 0.560 -4.073 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.338 2.135 -4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.266 3.215 -6.560 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.884 4.122 -5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.574 3.961 -5.611 1.00 0.00 H new ATOM 156 N LEU A 12 3.374 0.624 -2.343 1.00 0.00 N ATOM 157 CA LEU A 12 3.452 -0.609 -1.512 1.00 0.00 C ATOM 158 C LEU A 12 3.193 -0.249 -0.049 1.00 0.00 C ATOM 159 O LEU A 12 2.381 -0.861 0.616 1.00 0.00 O ATOM 160 CB LEU A 12 4.846 -1.228 -1.646 1.00 0.00 C ATOM 161 CG LEU A 12 4.840 -2.263 -2.773 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.242 -2.374 -3.374 1.00 0.00 C ATOM 163 CD2 LEU A 12 4.420 -3.625 -2.211 1.00 0.00 C ATOM 0 H LEU A 12 4.248 0.906 -2.786 1.00 0.00 H new ATOM 0 HA LEU A 12 2.704 -1.326 -1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.582 -0.451 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.138 -1.699 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 12 4.137 -1.953 -3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.236 -3.112 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.545 -1.406 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.946 -2.684 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.415 -4.364 -3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.125 -3.933 -1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.421 -3.549 -1.782 1.00 0.00 H new ATOM 175 N LEU A 13 3.875 0.742 0.457 1.00 0.00 N ATOM 176 CA LEU A 13 3.660 1.141 1.877 1.00 0.00 C ATOM 177 C LEU A 13 2.231 1.661 2.036 1.00 0.00 C ATOM 178 O LEU A 13 1.640 1.577 3.094 1.00 0.00 O ATOM 179 CB LEU A 13 4.649 2.245 2.271 1.00 0.00 C ATOM 180 CG LEU A 13 5.936 2.123 1.449 1.00 0.00 C ATOM 181 CD1 LEU A 13 7.041 2.944 2.109 1.00 0.00 C ATOM 182 CD2 LEU A 13 6.366 0.654 1.377 1.00 0.00 C ATOM 0 H LEU A 13 4.570 1.291 -0.049 1.00 0.00 H new ATOM 0 HA LEU A 13 3.819 0.277 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.197 3.223 2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.880 2.174 3.334 1.00 0.00 H new ATOM 0 HG LEU A 13 5.756 2.496 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.957 2.858 1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.738 3.990 2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.218 2.571 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.282 0.571 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.544 0.277 2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.579 0.067 0.904 1.00 0.00 H new ATOM 194 N ALA A 14 1.675 2.201 0.987 1.00 0.00 N ATOM 195 CA ALA A 14 0.285 2.732 1.066 1.00 0.00 C ATOM 196 C ALA A 14 -0.710 1.570 1.009 1.00 0.00 C ATOM 197 O ALA A 14 -1.819 1.667 1.493 1.00 0.00 O ATOM 198 CB ALA A 14 0.035 3.674 -0.113 1.00 0.00 C ATOM 0 H ALA A 14 2.124 2.298 0.076 1.00 0.00 H new ATOM 0 HA ALA A 14 0.155 3.275 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.981 4.064 -0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.744 4.501 -0.074 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.164 3.129 -1.048 1.00 0.00 H new ATOM 204 N GLN A 15 -0.322 0.473 0.419 1.00 0.00 N ATOM 205 CA GLN A 15 -1.246 -0.691 0.330 1.00 0.00 C ATOM 206 C GLN A 15 -1.250 -1.442 1.662 1.00 0.00 C ATOM 207 O GLN A 15 -2.217 -2.081 2.023 1.00 0.00 O ATOM 208 CB GLN A 15 -0.778 -1.631 -0.784 1.00 0.00 C ATOM 209 CG GLN A 15 -1.781 -1.594 -1.940 1.00 0.00 C ATOM 210 CD GLN A 15 -1.960 -0.150 -2.413 1.00 0.00 C ATOM 211 OE1 GLN A 15 -1.486 0.773 -1.782 1.00 0.00 O ATOM 212 NE2 GLN A 15 -2.630 0.086 -3.509 1.00 0.00 N ATOM 0 H GLN A 15 0.595 0.333 -0.005 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.253 -0.338 0.108 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.209 -1.332 -1.136 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.685 -2.647 -0.401 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.428 -2.216 -2.762 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.738 -2.004 -1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.029 -0.688 -4.040 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.755 1.045 -3.834 1.00 0.00 H new ATOM 221 N ALA A 16 -0.174 -1.372 2.394 1.00 0.00 N ATOM 222 CA ALA A 16 -0.115 -2.082 3.702 1.00 0.00 C ATOM 223 C ALA A 16 -1.279 -1.626 4.587 1.00 0.00 C ATOM 224 O ALA A 16 -1.980 -2.429 5.169 1.00 0.00 O ATOM 225 CB ALA A 16 1.209 -1.761 4.399 1.00 0.00 C ATOM 0 H ALA A 16 0.668 -0.854 2.143 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.187 -3.156 3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.252 -2.281 5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.039 -2.087 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.281 -0.686 4.566 1.00 0.00 H new ATOM 231 N VAL A 17 -1.490 -0.342 4.693 1.00 0.00 N ATOM 232 CA VAL A 17 -2.605 0.161 5.543 1.00 0.00 C ATOM 233 C VAL A 17 -3.912 0.141 4.746 1.00 0.00 C ATOM 234 O VAL A 17 -4.983 -0.023 5.296 1.00 0.00 O ATOM 235 CB VAL A 17 -2.302 1.594 5.985 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.249 1.989 7.120 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.856 1.681 6.475 1.00 0.00 C ATOM 0 H VAL A 17 -0.939 0.379 4.228 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.706 -0.479 6.419 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.442 2.271 5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.033 3.010 7.435 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.280 1.927 6.772 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.109 1.312 7.963 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.639 2.702 6.790 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.716 1.004 7.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.181 1.400 5.667 1.00 0.00 H new ATOM 247 N PHE A 18 -3.836 0.309 3.455 1.00 0.00 N ATOM 248 CA PHE A 18 -5.075 0.303 2.629 1.00 0.00 C ATOM 249 C PHE A 18 -5.828 -1.013 2.842 1.00 0.00 C ATOM 250 O PHE A 18 -6.948 -1.030 3.312 1.00 0.00 O ATOM 251 CB PHE A 18 -4.704 0.444 1.151 1.00 0.00 C ATOM 252 CG PHE A 18 -5.616 1.455 0.499 1.00 0.00 C ATOM 253 CD1 PHE A 18 -5.638 2.777 0.960 1.00 0.00 C ATOM 254 CD2 PHE A 18 -6.441 1.070 -0.565 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.483 3.714 0.355 1.00 0.00 C ATOM 256 CE2 PHE A 18 -7.286 2.008 -1.169 1.00 0.00 C ATOM 257 CZ PHE A 18 -7.308 3.331 -0.709 1.00 0.00 C ATOM 0 H PHE A 18 -2.969 0.450 2.936 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.711 1.137 2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.665 0.759 1.054 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.793 -0.519 0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.003 3.073 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.425 0.050 -0.919 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.499 4.734 0.709 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.922 1.712 -1.990 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.961 4.055 -1.175 1.00 0.00 H new ATOM 267 N LEU A 19 -5.220 -2.116 2.498 1.00 0.00 N ATOM 268 CA LEU A 19 -5.902 -3.428 2.679 1.00 0.00 C ATOM 269 C LEU A 19 -6.251 -3.624 4.156 1.00 0.00 C ATOM 270 O LEU A 19 -7.203 -4.297 4.495 1.00 0.00 O ATOM 271 CB LEU A 19 -4.972 -4.551 2.218 1.00 0.00 C ATOM 272 CG LEU A 19 -4.832 -4.502 0.696 1.00 0.00 C ATOM 273 CD1 LEU A 19 -3.772 -5.510 0.247 1.00 0.00 C ATOM 274 CD2 LEU A 19 -6.173 -4.854 0.048 1.00 0.00 C ATOM 0 H LEU A 19 -4.282 -2.165 2.100 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.817 -3.448 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.994 -4.444 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.370 -5.518 2.527 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.532 -3.499 0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.673 -5.475 -0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.816 -5.262 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.072 -6.513 0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.073 -4.819 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.472 -5.857 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.930 -4.137 0.366 1.00 0.00 H new ATOM 286 N LEU A 20 -5.489 -3.037 5.039 1.00 0.00 N ATOM 287 CA LEU A 20 -5.782 -3.189 6.492 1.00 0.00 C ATOM 288 C LEU A 20 -7.224 -2.756 6.764 1.00 0.00 C ATOM 289 O LEU A 20 -8.020 -3.506 7.295 1.00 0.00 O ATOM 290 CB LEU A 20 -4.824 -2.312 7.301 1.00 0.00 C ATOM 291 CG LEU A 20 -4.471 -3.016 8.612 1.00 0.00 C ATOM 292 CD1 LEU A 20 -3.578 -4.221 8.319 1.00 0.00 C ATOM 293 CD2 LEU A 20 -3.728 -2.043 9.529 1.00 0.00 C ATOM 0 H LEU A 20 -4.678 -2.460 4.817 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.652 -4.231 6.784 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.919 -2.117 6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.285 -1.346 7.507 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.385 -3.351 9.102 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.326 -4.723 9.253 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.106 -4.915 7.665 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.664 -3.886 7.829 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.476 -2.544 10.464 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.814 -1.708 9.039 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.364 -1.183 9.738 1.00 0.00 H new ATOM 305 N LEU A 21 -7.568 -1.551 6.401 1.00 0.00 N ATOM 306 CA LEU A 21 -8.957 -1.071 6.635 1.00 0.00 C ATOM 307 C LEU A 21 -9.936 -1.978 5.889 1.00 0.00 C ATOM 308 O LEU A 21 -10.857 -2.522 6.466 1.00 0.00 O ATOM 309 CB LEU A 21 -9.097 0.363 6.121 1.00 0.00 C ATOM 310 CG LEU A 21 -10.516 0.865 6.389 1.00 0.00 C ATOM 311 CD1 LEU A 21 -10.636 1.297 7.852 1.00 0.00 C ATOM 312 CD2 LEU A 21 -10.812 2.061 5.481 1.00 0.00 C ATOM 0 H LEU A 21 -6.946 -0.878 5.952 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.176 -1.095 7.702 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.372 1.010 6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.882 0.400 5.053 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.229 0.066 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.647 1.655 8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.423 0.448 8.501 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.924 2.097 8.055 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.823 2.420 5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.099 2.859 5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.725 1.756 4.438 1.00 0.00 H new ATOM 324 N THR A 22 -9.743 -2.151 4.609 1.00 0.00 N ATOM 325 CA THR A 22 -10.662 -3.028 3.832 1.00 0.00 C ATOM 326 C THR A 22 -10.866 -4.342 4.588 1.00 0.00 C ATOM 327 O THR A 22 -11.889 -4.985 4.472 1.00 0.00 O ATOM 328 CB THR A 22 -10.052 -3.318 2.458 1.00 0.00 C ATOM 329 OG1 THR A 22 -8.810 -3.988 2.626 1.00 0.00 O ATOM 330 CG2 THR A 22 -9.827 -2.004 1.710 1.00 0.00 C ATOM 0 H THR A 22 -8.990 -1.723 4.070 1.00 0.00 H new ATOM 0 HA THR A 22 -11.622 -2.528 3.703 1.00 0.00 H new ATOM 0 HB THR A 22 -10.731 -3.948 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.570 -3.999 3.576 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.393 -2.212 0.732 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.780 -1.490 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.148 -1.372 2.282 1.00 0.00 H new ATOM 338 N SER A 23 -9.896 -4.742 5.366 1.00 0.00 N ATOM 339 CA SER A 23 -10.033 -6.011 6.133 1.00 0.00 C ATOM 340 C SER A 23 -11.057 -5.819 7.252 1.00 0.00 C ATOM 341 O SER A 23 -11.984 -6.590 7.399 1.00 0.00 O ATOM 342 CB SER A 23 -8.680 -6.389 6.738 1.00 0.00 C ATOM 343 OG SER A 23 -8.740 -7.724 7.225 1.00 0.00 O ATOM 0 H SER A 23 -9.016 -4.245 5.503 1.00 0.00 H new ATOM 0 HA SER A 23 -10.367 -6.806 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.895 -6.298 5.987 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.427 -5.705 7.548 1.00 0.00 H new ATOM 0 HG SER A 23 -7.874 -7.970 7.612 1.00 0.00 H new ATOM 349 N GLN A 24 -10.900 -4.791 8.041 1.00 0.00 N ATOM 350 CA GLN A 24 -11.866 -4.547 9.147 1.00 0.00 C ATOM 351 C GLN A 24 -13.232 -4.191 8.557 1.00 0.00 C ATOM 352 O GLN A 24 -14.223 -4.124 9.257 1.00 0.00 O ATOM 353 CB GLN A 24 -11.367 -3.388 10.012 1.00 0.00 C ATOM 354 CG GLN A 24 -10.664 -3.942 11.253 1.00 0.00 C ATOM 355 CD GLN A 24 -10.704 -2.900 12.371 1.00 0.00 C ATOM 356 OE1 GLN A 24 -11.202 -3.165 13.447 1.00 0.00 O ATOM 357 NE2 GLN A 24 -10.197 -1.716 12.162 1.00 0.00 N ATOM 0 H GLN A 24 -10.144 -4.110 7.967 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.955 -5.445 9.759 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.680 -2.763 9.441 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.203 -2.755 10.307 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.151 -4.860 11.580 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.631 -4.196 11.015 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.779 -1.493 11.259 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.219 -1.014 12.902 1.00 0.00 H new ATOM 366 N ARG A 25 -13.294 -3.963 7.273 1.00 0.00 N ATOM 367 CA ARG A 25 -14.596 -3.613 6.641 1.00 0.00 C ATOM 368 C ARG A 25 -15.306 -4.893 6.192 1.00 0.00 C ATOM 369 O ARG A 25 -15.229 -5.207 5.016 1.00 0.00 O ATOM 370 CB ARG A 25 -14.348 -2.715 5.427 1.00 0.00 C ATOM 371 CG ARG A 25 -15.368 -1.573 5.419 1.00 0.00 C ATOM 372 CD ARG A 25 -15.792 -1.278 3.978 1.00 0.00 C ATOM 373 NE ARG A 25 -17.265 -1.064 3.928 1.00 0.00 N ATOM 374 CZ ARG A 25 -17.802 -0.063 4.570 1.00 0.00 C ATOM 375 NH1 ARG A 25 -17.631 1.157 4.137 1.00 0.00 N ATOM 376 NH2 ARG A 25 -18.507 -0.280 5.646 1.00 0.00 N ATOM 377 OXT ARG A 25 -15.912 -5.537 7.032 1.00 0.00 O ATOM 0 H ARG A 25 -12.499 -4.004 6.635 1.00 0.00 H new ATOM 0 HA ARG A 25 -15.220 -3.085 7.362 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -13.336 -2.312 5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -14.430 -3.296 4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -16.238 -1.844 6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.935 -0.681 5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.273 -0.394 3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.512 -2.107 3.328 1.00 0.00 H new ATOM 0 HE ARG A 25 -17.854 -1.700 3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -17.078 1.327 3.297 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -18.051 1.940 4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -18.639 -1.233 5.986 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -18.926 0.503 6.147 1.00 0.00 H new TER 391 ARG A 25