USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 17 GLN : amide:sc= -0.622! C(o=-0.77!,f=-15!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -132:sc= -0.151 (180deg=-3.1!) USER MOD Set 2.1: A 1 HIS : no HE2:sc= -0.377 K(o=-1.3,f=-7.7!) USER MOD Set 2.2: A 7 THR OG1 : rot 10:sc= -0.917 USER MOD Single : A 1 HIS N :NH3+ 154:sc= 1.37 (180deg=0.979) USER MOD Single : A 5 THR OG1 : rot 103:sc= 0.852 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -80:sc= 0.892 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.133 USER MOD Single : A 28 LYS NZ :NH3+ -116:sc= -1.93! (180deg=-4.39!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.642 -0.534 5.647 1.00 0.00 N ATOM 2 CA HIS A 1 -19.212 -1.302 4.435 1.00 0.00 C ATOM 3 C HIS A 1 -20.079 -0.784 3.273 1.00 0.00 C ATOM 4 O HIS A 1 -21.091 -0.213 3.614 1.00 0.00 O ATOM 5 CB HIS A 1 -19.443 -2.807 4.690 1.00 0.00 C ATOM 6 CG HIS A 1 -19.064 -3.521 3.414 1.00 0.00 C ATOM 7 ND1 HIS A 1 -17.988 -3.305 2.742 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.727 -4.503 2.713 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.975 -4.086 1.705 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.035 -4.845 1.648 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.447 -1.095 6.501 1.00 0.00 H new ATOM 0 H2 HIS A 1 -19.117 0.362 5.695 1.00 0.00 H new ATOM 0 H3 HIS A 1 -20.661 -0.335 5.588 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.155 -1.169 4.203 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.836 -3.157 5.525 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.484 -3.001 4.949 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -17.263 -2.630 2.985 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -20.677 -4.931 2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.180 -4.105 0.975 1.00 0.00 H new ATOM 20 N ALA A 2 -19.681 -0.985 2.040 1.00 0.00 N ATOM 21 CA ALA A 2 -20.399 -0.536 0.782 1.00 0.00 C ATOM 22 C ALA A 2 -19.470 0.592 0.252 1.00 0.00 C ATOM 23 O ALA A 2 -19.729 1.777 0.357 1.00 0.00 O ATOM 24 CB ALA A 2 -21.838 0.024 1.092 1.00 0.00 C ATOM 0 H ALA A 2 -18.816 -1.483 1.833 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.562 -1.348 0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -22.316 0.334 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -22.437 -0.754 1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.759 0.880 1.762 1.00 0.00 H new ATOM 30 N GLU A 3 -18.398 0.082 -0.263 1.00 0.00 N ATOM 31 CA GLU A 3 -17.234 0.783 -0.879 1.00 0.00 C ATOM 32 C GLU A 3 -17.287 2.320 -0.956 1.00 0.00 C ATOM 33 O GLU A 3 -17.671 3.020 -1.869 1.00 0.00 O ATOM 34 CB GLU A 3 -17.088 0.013 -2.199 1.00 0.00 C ATOM 35 CG GLU A 3 -16.856 -1.545 -1.767 1.00 0.00 C ATOM 36 CD GLU A 3 -16.151 -1.781 -0.398 1.00 0.00 C ATOM 37 OE1 GLU A 3 -16.817 -1.712 0.635 1.00 0.00 O ATOM 38 OE2 GLU A 3 -14.965 -2.006 -0.454 1.00 0.00 O ATOM 0 H GLU A 3 -18.268 -0.929 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.338 0.750 -0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.979 0.121 -2.818 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.247 0.389 -2.782 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.826 -2.042 -1.743 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.267 -2.032 -2.544 1.00 0.00 H new ATOM 45 N GLY A 4 -16.814 2.719 0.187 1.00 0.00 N ATOM 46 CA GLY A 4 -16.633 4.112 0.699 1.00 0.00 C ATOM 47 C GLY A 4 -17.070 3.861 2.136 1.00 0.00 C ATOM 48 O GLY A 4 -16.243 3.725 3.013 1.00 0.00 O ATOM 0 H GLY A 4 -16.504 2.036 0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.604 4.464 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.259 4.840 0.184 1.00 0.00 H new ATOM 52 N THR A 5 -18.358 3.780 2.301 1.00 0.00 N ATOM 53 CA THR A 5 -19.087 3.523 3.611 1.00 0.00 C ATOM 54 C THR A 5 -18.250 2.865 4.740 1.00 0.00 C ATOM 55 O THR A 5 -18.411 1.695 5.074 1.00 0.00 O ATOM 56 CB THR A 5 -20.273 2.653 3.270 1.00 0.00 C ATOM 57 OG1 THR A 5 -20.929 3.406 2.274 1.00 0.00 O ATOM 58 CG2 THR A 5 -21.339 2.675 4.330 1.00 0.00 C ATOM 0 H THR A 5 -19.003 3.890 1.518 1.00 0.00 H new ATOM 0 HA THR A 5 -19.359 4.492 4.030 1.00 0.00 H new ATOM 0 HB THR A 5 -19.923 1.641 3.068 1.00 0.00 H new ATOM 0 HG1 THR A 5 -20.744 3.016 1.394 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.165 2.031 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.924 2.315 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.702 3.695 4.460 1.00 0.00 H new ATOM 66 N PHE A 6 -17.366 3.658 5.274 1.00 0.00 N ATOM 67 CA PHE A 6 -16.401 3.310 6.383 1.00 0.00 C ATOM 68 C PHE A 6 -15.244 2.473 5.800 1.00 0.00 C ATOM 69 O PHE A 6 -14.134 2.957 5.791 1.00 0.00 O ATOM 70 CB PHE A 6 -17.158 2.537 7.540 1.00 0.00 C ATOM 71 CG PHE A 6 -16.151 1.938 8.544 1.00 0.00 C ATOM 72 CD1 PHE A 6 -15.042 2.643 8.969 1.00 0.00 C ATOM 73 CD2 PHE A 6 -16.353 0.665 9.042 1.00 0.00 C ATOM 74 CE1 PHE A 6 -14.155 2.090 9.866 1.00 0.00 C ATOM 75 CE2 PHE A 6 -15.466 0.108 9.941 1.00 0.00 C ATOM 76 CZ PHE A 6 -14.364 0.822 10.353 1.00 0.00 C ATOM 0 H PHE A 6 -17.259 4.623 4.962 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.985 4.219 6.817 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.834 3.218 8.057 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -17.770 1.743 7.113 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.868 3.640 8.593 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.216 0.099 8.724 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.292 2.655 10.188 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.637 -0.888 10.321 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.667 0.388 11.055 1.00 0.00 H new ATOM 86 N THR A 7 -15.538 1.277 5.329 1.00 0.00 N ATOM 87 CA THR A 7 -14.508 0.321 4.711 1.00 0.00 C ATOM 88 C THR A 7 -13.158 0.964 4.339 1.00 0.00 C ATOM 89 O THR A 7 -12.095 0.457 4.646 1.00 0.00 O ATOM 90 CB THR A 7 -15.113 -0.351 3.427 1.00 0.00 C ATOM 91 OG1 THR A 7 -16.017 -1.348 3.899 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.098 -1.210 2.691 1.00 0.00 C ATOM 0 H THR A 7 -16.484 0.897 5.342 1.00 0.00 H new ATOM 0 HA THR A 7 -14.294 -0.408 5.493 1.00 0.00 H new ATOM 0 HB THR A 7 -15.511 0.444 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.141 -1.246 4.866 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.565 -1.652 1.811 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.255 -0.593 2.382 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.745 -2.002 3.351 1.00 0.00 H new ATOM 100 N SER A 8 -13.271 2.076 3.660 1.00 0.00 N ATOM 101 CA SER A 8 -12.086 2.890 3.198 1.00 0.00 C ATOM 102 C SER A 8 -10.927 2.895 4.218 1.00 0.00 C ATOM 103 O SER A 8 -9.810 2.533 3.907 1.00 0.00 O ATOM 104 CB SER A 8 -12.542 4.332 2.966 1.00 0.00 C ATOM 105 OG SER A 8 -11.366 4.946 2.449 1.00 0.00 O ATOM 0 H SER A 8 -14.170 2.476 3.392 1.00 0.00 H new ATOM 0 HA SER A 8 -11.713 2.433 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.372 4.387 2.262 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.875 4.806 3.889 1.00 0.00 H new ATOM 0 HG SER A 8 -11.546 5.890 2.259 1.00 0.00 H new ATOM 111 N ASP A 9 -11.270 3.303 5.411 1.00 0.00 N ATOM 112 CA ASP A 9 -10.310 3.399 6.558 1.00 0.00 C ATOM 113 C ASP A 9 -9.514 2.078 6.708 1.00 0.00 C ATOM 114 O ASP A 9 -8.386 1.964 6.268 1.00 0.00 O ATOM 115 CB ASP A 9 -11.229 3.765 7.766 1.00 0.00 C ATOM 116 CG ASP A 9 -10.522 3.741 9.110 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.336 3.482 9.150 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.261 3.995 10.034 1.00 0.00 O ATOM 0 H ASP A 9 -12.220 3.587 5.650 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.526 4.147 6.443 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.646 4.759 7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.067 3.069 7.796 1.00 0.00 H new ATOM 123 N VAL A 10 -10.149 1.126 7.333 1.00 0.00 N ATOM 124 CA VAL A 10 -9.565 -0.244 7.574 1.00 0.00 C ATOM 125 C VAL A 10 -8.555 -0.619 6.460 1.00 0.00 C ATOM 126 O VAL A 10 -7.420 -0.985 6.705 1.00 0.00 O ATOM 127 CB VAL A 10 -10.756 -1.248 7.637 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.239 -2.680 7.865 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.647 -0.905 8.844 1.00 0.00 C ATOM 0 H VAL A 10 -11.091 1.239 7.706 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.007 -0.269 8.510 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.305 -1.181 6.697 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.083 -3.369 7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.579 -2.963 7.045 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.689 -2.723 8.805 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.481 -1.605 8.891 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.061 -0.976 9.760 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.031 0.110 8.736 1.00 0.00 H new ATOM 139 N SER A 11 -9.019 -0.500 5.243 1.00 0.00 N ATOM 140 CA SER A 11 -8.142 -0.827 4.053 1.00 0.00 C ATOM 141 C SER A 11 -6.929 0.125 4.010 1.00 0.00 C ATOM 142 O SER A 11 -5.794 -0.294 4.147 1.00 0.00 O ATOM 143 CB SER A 11 -8.940 -0.665 2.757 1.00 0.00 C ATOM 144 OG SER A 11 -8.116 -1.341 1.817 1.00 0.00 O ATOM 0 H SER A 11 -9.963 -0.192 5.011 1.00 0.00 H new ATOM 0 HA SER A 11 -7.797 -1.857 4.150 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.931 -1.114 2.829 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.084 0.383 2.494 1.00 0.00 H new ATOM 0 HG SER A 11 -7.385 -0.750 1.538 1.00 0.00 H new ATOM 150 N SER A 12 -7.197 1.395 3.838 1.00 0.00 N ATOM 151 CA SER A 12 -6.096 2.427 3.781 1.00 0.00 C ATOM 152 C SER A 12 -5.083 2.172 4.898 1.00 0.00 C ATOM 153 O SER A 12 -3.888 2.283 4.718 1.00 0.00 O ATOM 154 CB SER A 12 -6.690 3.823 3.946 1.00 0.00 C ATOM 155 OG SER A 12 -5.561 4.692 3.818 1.00 0.00 O ATOM 0 H SER A 12 -8.139 1.772 3.733 1.00 0.00 H new ATOM 0 HA SER A 12 -5.594 2.356 2.816 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.442 4.030 3.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.176 3.939 4.915 1.00 0.00 H new ATOM 0 HG SER A 12 -5.853 5.623 3.910 1.00 0.00 H new ATOM 161 N TYR A 13 -5.593 1.844 6.055 1.00 0.00 N ATOM 162 CA TYR A 13 -4.703 1.554 7.223 1.00 0.00 C ATOM 163 C TYR A 13 -3.778 0.381 6.808 1.00 0.00 C ATOM 164 O TYR A 13 -2.571 0.532 6.818 1.00 0.00 O ATOM 165 CB TYR A 13 -5.574 1.169 8.451 1.00 0.00 C ATOM 166 CG TYR A 13 -4.600 0.642 9.516 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.766 1.504 10.198 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.524 -0.709 9.779 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.867 1.013 11.129 1.00 0.00 C ATOM 170 CE2 TYR A 13 -3.622 -1.190 10.712 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.796 -0.331 11.383 1.00 0.00 C ATOM 172 OH TYR A 13 -1.897 -0.816 12.302 1.00 0.00 O ATOM 0 H TYR A 13 -6.592 1.763 6.245 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.105 2.422 7.499 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.128 2.032 8.822 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.309 0.409 8.185 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.815 2.565 10.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.172 -1.396 9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.217 1.694 11.659 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.570 -2.250 10.911 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.981 -1.791 12.359 1.00 0.00 H new ATOM 182 N LEU A 14 -4.356 -0.748 6.465 1.00 0.00 N ATOM 183 CA LEU A 14 -3.531 -1.939 6.036 1.00 0.00 C ATOM 184 C LEU A 14 -2.382 -1.452 5.117 1.00 0.00 C ATOM 185 O LEU A 14 -1.228 -1.760 5.347 1.00 0.00 O ATOM 186 CB LEU A 14 -4.467 -2.944 5.296 1.00 0.00 C ATOM 187 CG LEU A 14 -5.480 -3.586 6.263 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.491 -4.367 5.427 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.763 -4.620 7.142 1.00 0.00 C ATOM 0 H LEU A 14 -5.364 -0.902 6.462 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.087 -2.442 6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.001 -2.427 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.867 -3.723 4.825 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.947 -2.811 6.871 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.223 -4.834 6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.999 -3.688 4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.973 -5.137 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.479 -5.075 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.324 -5.392 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.976 -4.128 7.714 1.00 0.00 H new ATOM 201 N GLU A 15 -2.762 -0.703 4.117 1.00 0.00 N ATOM 202 CA GLU A 15 -1.795 -0.121 3.115 1.00 0.00 C ATOM 203 C GLU A 15 -0.693 0.713 3.844 1.00 0.00 C ATOM 204 O GLU A 15 0.489 0.409 3.812 1.00 0.00 O ATOM 205 CB GLU A 15 -2.626 0.760 2.156 1.00 0.00 C ATOM 206 CG GLU A 15 -3.719 -0.082 1.407 1.00 0.00 C ATOM 207 CD GLU A 15 -4.847 0.803 0.882 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.527 1.797 0.261 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.972 0.418 1.144 1.00 0.00 O ATOM 0 H GLU A 15 -3.736 -0.457 3.940 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.279 -0.904 2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.104 1.562 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.966 1.231 1.428 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.260 -0.619 0.577 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.129 -0.832 2.084 1.00 0.00 H new ATOM 216 N GLY A 16 -1.157 1.758 4.489 1.00 0.00 N ATOM 217 CA GLY A 16 -0.320 2.739 5.290 1.00 0.00 C ATOM 218 C GLY A 16 0.652 2.018 6.207 1.00 0.00 C ATOM 219 O GLY A 16 1.760 2.455 6.475 1.00 0.00 O ATOM 0 H GLY A 16 -2.150 1.992 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.232 3.388 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.974 3.379 5.882 1.00 0.00 H new ATOM 223 N GLN A 17 0.189 0.910 6.698 1.00 0.00 N ATOM 224 CA GLN A 17 1.029 0.086 7.601 1.00 0.00 C ATOM 225 C GLN A 17 2.000 -0.721 6.719 1.00 0.00 C ATOM 226 O GLN A 17 3.179 -0.413 6.723 1.00 0.00 O ATOM 227 CB GLN A 17 0.093 -0.844 8.449 1.00 0.00 C ATOM 228 CG GLN A 17 0.336 -0.597 9.993 1.00 0.00 C ATOM 229 CD GLN A 17 1.792 -0.697 10.446 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.661 0.036 10.024 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.131 -1.580 11.309 1.00 0.00 N ATOM 0 H GLN A 17 -0.742 0.536 6.512 1.00 0.00 H new ATOM 0 HA GLN A 17 1.607 0.695 8.296 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.950 -0.647 8.201 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.287 -1.888 8.205 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.041 0.393 10.250 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.254 -1.319 10.558 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.431 -2.217 11.689 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.101 -1.647 11.616 1.00 0.00 H new ATOM 240 N ALA A 18 1.495 -1.681 5.993 1.00 0.00 N ATOM 241 CA ALA A 18 2.310 -2.559 5.084 1.00 0.00 C ATOM 242 C ALA A 18 3.592 -1.867 4.541 1.00 0.00 C ATOM 243 O ALA A 18 4.702 -2.328 4.730 1.00 0.00 O ATOM 244 CB ALA A 18 1.333 -2.992 3.962 1.00 0.00 C ATOM 0 H ALA A 18 0.500 -1.907 5.990 1.00 0.00 H new ATOM 0 HA ALA A 18 2.709 -3.419 5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.854 -3.638 3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.494 -3.534 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.962 -2.109 3.442 1.00 0.00 H new ATOM 250 N ALA A 19 3.362 -0.761 3.882 1.00 0.00 N ATOM 251 CA ALA A 19 4.439 0.090 3.265 1.00 0.00 C ATOM 252 C ALA A 19 5.871 -0.021 3.895 1.00 0.00 C ATOM 253 O ALA A 19 6.880 -0.044 3.206 1.00 0.00 O ATOM 254 CB ALA A 19 3.874 1.532 3.325 1.00 0.00 C ATOM 0 H ALA A 19 2.423 -0.391 3.737 1.00 0.00 H new ATOM 0 HA ALA A 19 4.638 -0.260 2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.597 2.224 2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.943 1.582 2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.684 1.805 4.363 1.00 0.00 H new ATOM 260 N LYS A 20 5.896 -0.076 5.205 1.00 0.00 N ATOM 261 CA LYS A 20 7.184 -0.184 5.985 1.00 0.00 C ATOM 262 C LYS A 20 8.272 -1.049 5.310 1.00 0.00 C ATOM 263 O LYS A 20 9.394 -0.622 5.117 1.00 0.00 O ATOM 264 CB LYS A 20 6.882 -0.768 7.408 1.00 0.00 C ATOM 265 CG LYS A 20 5.870 0.049 8.243 1.00 0.00 C ATOM 266 CD LYS A 20 6.064 1.597 8.051 1.00 0.00 C ATOM 267 CE LYS A 20 4.958 2.353 8.766 1.00 0.00 C ATOM 268 NZ LYS A 20 3.693 1.834 8.185 1.00 0.00 N ATOM 0 H LYS A 20 5.059 -0.050 5.787 1.00 0.00 H new ATOM 0 HA LYS A 20 7.586 0.828 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.503 -1.784 7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.818 -0.837 7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.856 -0.228 7.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.983 -0.203 9.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.035 1.901 8.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.056 1.844 6.989 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.996 2.182 9.842 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.051 3.428 8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.077 2.631 7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.906 1.272 7.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.210 1.235 8.885 1.00 0.00 H new ATOM 282 N GLU A 21 7.885 -2.247 4.974 1.00 0.00 N ATOM 283 CA GLU A 21 8.821 -3.215 4.311 1.00 0.00 C ATOM 284 C GLU A 21 9.841 -2.567 3.343 1.00 0.00 C ATOM 285 O GLU A 21 11.046 -2.692 3.494 1.00 0.00 O ATOM 286 CB GLU A 21 7.929 -4.266 3.594 1.00 0.00 C ATOM 287 CG GLU A 21 8.829 -5.256 2.744 1.00 0.00 C ATOM 288 CD GLU A 21 10.109 -5.664 3.446 1.00 0.00 C ATOM 289 OE1 GLU A 21 10.038 -6.113 4.571 1.00 0.00 O ATOM 290 OE2 GLU A 21 11.149 -5.500 2.843 1.00 0.00 O ATOM 0 H GLU A 21 6.944 -2.608 5.131 1.00 0.00 H new ATOM 0 HA GLU A 21 9.456 -3.671 5.071 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.352 -4.827 4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.213 -3.764 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.251 -6.150 2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.080 -4.782 1.795 1.00 0.00 H new ATOM 297 N PHE A 22 9.298 -1.851 2.401 1.00 0.00 N ATOM 298 CA PHE A 22 10.119 -1.158 1.365 1.00 0.00 C ATOM 299 C PHE A 22 10.611 0.177 1.935 1.00 0.00 C ATOM 300 O PHE A 22 11.771 0.508 1.789 1.00 0.00 O ATOM 301 CB PHE A 22 9.216 -0.979 0.125 1.00 0.00 C ATOM 302 CG PHE A 22 10.044 -0.466 -1.060 1.00 0.00 C ATOM 303 CD1 PHE A 22 10.514 0.831 -1.103 1.00 0.00 C ATOM 304 CD2 PHE A 22 10.330 -1.311 -2.109 1.00 0.00 C ATOM 305 CE1 PHE A 22 11.257 1.273 -2.176 1.00 0.00 C ATOM 306 CE2 PHE A 22 11.073 -0.874 -3.183 1.00 0.00 C ATOM 307 CZ PHE A 22 11.538 0.420 -3.217 1.00 0.00 C ATOM 0 H PHE A 22 8.292 -1.712 2.301 1.00 0.00 H new ATOM 0 HA PHE A 22 11.004 -1.726 1.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.747 -1.928 -0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.413 -0.277 0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.297 1.506 -0.288 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.967 -2.328 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.619 2.290 -2.199 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.291 -1.547 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.121 0.765 -4.058 1.00 0.00 H new ATOM 317 N ILE A 23 9.720 0.900 2.568 1.00 0.00 N ATOM 318 CA ILE A 23 10.095 2.233 3.174 1.00 0.00 C ATOM 319 C ILE A 23 11.472 2.137 3.882 1.00 0.00 C ATOM 320 O ILE A 23 12.318 3.005 3.811 1.00 0.00 O ATOM 321 CB ILE A 23 8.923 2.651 4.164 1.00 0.00 C ATOM 322 CG1 ILE A 23 8.379 4.060 3.794 1.00 0.00 C ATOM 323 CG2 ILE A 23 9.350 2.670 5.662 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.489 5.149 3.875 1.00 0.00 C ATOM 0 H ILE A 23 8.745 0.631 2.696 1.00 0.00 H new ATOM 0 HA ILE A 23 10.205 3.001 2.409 1.00 0.00 H new ATOM 0 HB ILE A 23 8.153 1.888 4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.966 4.037 2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.563 4.323 4.467 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.501 2.964 6.279 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.686 1.676 5.957 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.162 3.384 5.800 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.068 6.118 3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.884 5.191 4.890 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.293 4.901 3.183 1.00 0.00 H new ATOM 336 N ALA A 24 11.618 1.032 4.555 1.00 0.00 N ATOM 337 CA ALA A 24 12.857 0.704 5.310 1.00 0.00 C ATOM 338 C ALA A 24 13.860 -0.069 4.406 1.00 0.00 C ATOM 339 O ALA A 24 15.051 0.120 4.527 1.00 0.00 O ATOM 340 CB ALA A 24 12.398 -0.116 6.535 1.00 0.00 C ATOM 0 H ALA A 24 10.897 0.313 4.614 1.00 0.00 H new ATOM 0 HA ALA A 24 13.393 1.595 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.266 -0.390 7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.714 0.482 7.138 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.889 -1.019 6.198 1.00 0.00 H new ATOM 346 N TRP A 25 13.389 -0.933 3.538 1.00 0.00 N ATOM 347 CA TRP A 25 14.301 -1.721 2.615 1.00 0.00 C ATOM 348 C TRP A 25 15.597 -0.966 2.214 1.00 0.00 C ATOM 349 O TRP A 25 16.708 -1.390 2.442 1.00 0.00 O ATOM 350 CB TRP A 25 13.492 -2.102 1.336 1.00 0.00 C ATOM 351 CG TRP A 25 14.436 -2.803 0.345 1.00 0.00 C ATOM 352 CD1 TRP A 25 15.251 -3.816 0.708 1.00 0.00 C ATOM 353 CD2 TRP A 25 14.603 -2.544 -0.971 1.00 0.00 C ATOM 354 NE1 TRP A 25 15.878 -4.127 -0.410 1.00 0.00 N ATOM 355 CE2 TRP A 25 15.559 -3.419 -1.476 1.00 0.00 C ATOM 356 CE3 TRP A 25 14.017 -1.612 -1.827 1.00 0.00 C ATOM 357 CZ2 TRP A 25 15.934 -3.376 -2.809 1.00 0.00 C ATOM 358 CZ3 TRP A 25 14.390 -1.562 -3.171 1.00 0.00 C ATOM 359 CH2 TRP A 25 15.348 -2.444 -3.665 1.00 0.00 C ATOM 0 H TRP A 25 12.396 -1.136 3.420 1.00 0.00 H new ATOM 0 HA TRP A 25 14.631 -2.605 3.161 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.662 -2.759 1.596 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.062 -1.210 0.881 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.363 -4.266 1.684 1.00 0.00 H new ATOM 0 HE1 TRP A 25 16.571 -4.874 -0.448 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.273 -0.927 -1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.678 -4.063 -3.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.935 -0.837 -3.830 1.00 0.00 H new ATOM 0 HH2 TRP A 25 15.635 -2.406 -4.705 1.00 0.00 H new ATOM 370 N LEU A 26 15.401 0.164 1.618 1.00 0.00 N ATOM 371 CA LEU A 26 16.522 1.054 1.149 1.00 0.00 C ATOM 372 C LEU A 26 17.728 1.249 2.131 1.00 0.00 C ATOM 373 O LEU A 26 18.803 1.688 1.756 1.00 0.00 O ATOM 374 CB LEU A 26 15.827 2.385 0.782 1.00 0.00 C ATOM 375 CG LEU A 26 14.684 2.140 -0.237 1.00 0.00 C ATOM 376 CD1 LEU A 26 14.188 3.488 -0.700 1.00 0.00 C ATOM 377 CD2 LEU A 26 15.176 1.365 -1.465 1.00 0.00 C ATOM 0 H LEU A 26 14.472 0.537 1.421 1.00 0.00 H new ATOM 0 HA LEU A 26 17.031 0.581 0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 26 15.426 2.852 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.555 3.078 0.360 1.00 0.00 H new ATOM 0 HG LEU A 26 13.902 1.555 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.381 3.351 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.819 4.053 0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.005 4.034 -1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.347 1.213 -2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.963 1.932 -1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.569 0.398 -1.151 1.00 0.00 H new ATOM 389 N VAL A 27 17.508 0.904 3.363 1.00 0.00 N ATOM 390 CA VAL A 27 18.473 0.978 4.511 1.00 0.00 C ATOM 391 C VAL A 27 18.624 -0.495 4.906 1.00 0.00 C ATOM 392 O VAL A 27 19.710 -1.014 5.003 1.00 0.00 O ATOM 393 CB VAL A 27 17.837 1.817 5.641 1.00 0.00 C ATOM 394 CG1 VAL A 27 18.775 1.852 6.855 1.00 0.00 C ATOM 395 CG2 VAL A 27 17.676 3.268 5.168 1.00 0.00 C ATOM 0 H VAL A 27 16.603 0.534 3.653 1.00 0.00 H new ATOM 0 HA VAL A 27 19.431 1.446 4.286 1.00 0.00 H new ATOM 0 HB VAL A 27 16.876 1.372 5.901 1.00 0.00 H new ATOM 0 HG11 VAL A 27 18.321 2.445 7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.945 0.837 7.213 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.726 2.299 6.567 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.227 3.862 5.964 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.653 3.679 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.033 3.295 4.288 1.00 0.00 H new ATOM 405 N LYS A 28 17.491 -1.119 5.087 1.00 0.00 N ATOM 406 CA LYS A 28 17.373 -2.572 5.470 1.00 0.00 C ATOM 407 C LYS A 28 17.492 -3.401 4.147 1.00 0.00 C ATOM 408 O LYS A 28 16.728 -4.289 3.820 1.00 0.00 O ATOM 409 CB LYS A 28 15.985 -2.677 6.187 1.00 0.00 C ATOM 410 CG LYS A 28 15.662 -4.136 6.636 1.00 0.00 C ATOM 411 CD LYS A 28 14.548 -4.807 5.734 1.00 0.00 C ATOM 412 CE LYS A 28 13.198 -4.128 5.873 1.00 0.00 C ATOM 413 NZ LYS A 28 12.269 -4.789 4.930 1.00 0.00 N ATOM 0 H LYS A 28 16.587 -0.658 4.980 1.00 0.00 H new ATOM 0 HA LYS A 28 18.140 -2.957 6.142 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.977 -2.021 7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.203 -2.324 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.571 -4.736 6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.331 -4.130 7.675 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.862 -4.774 4.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.451 -5.859 6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.830 -4.212 6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.279 -3.064 5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.961 -4.105 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.752 -5.585 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.440 -5.142 5.449 1.00 0.00 H new ATOM 427 N GLY A 29 18.503 -3.011 3.433 1.00 0.00 N ATOM 428 CA GLY A 29 18.923 -3.576 2.105 1.00 0.00 C ATOM 429 C GLY A 29 20.429 -3.829 2.094 1.00 0.00 C ATOM 430 O GLY A 29 20.906 -4.518 1.214 1.00 0.00 O ATOM 0 H GLY A 29 19.114 -2.254 3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.389 -4.506 1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.657 -2.884 1.306 1.00 0.00 H new ATOM 434 N ARG A 30 21.085 -3.234 3.053 1.00 0.00 N ATOM 435 CA ARG A 30 22.573 -3.378 3.203 1.00 0.00 C ATOM 436 C ARG A 30 22.871 -4.114 4.540 1.00 0.00 C ATOM 437 O ARG A 30 23.601 -5.090 4.477 1.00 0.00 O ATOM 438 CB ARG A 30 23.258 -1.992 3.253 1.00 0.00 C ATOM 439 CG ARG A 30 22.729 -1.020 2.178 1.00 0.00 C ATOM 440 CD ARG A 30 23.754 0.137 2.052 1.00 0.00 C ATOM 441 NE ARG A 30 23.098 1.365 1.440 1.00 0.00 N ATOM 442 CZ ARG A 30 21.847 1.543 1.463 1.00 0.00 C ATOM 443 NH1 ARG A 30 21.359 2.111 2.459 1.00 0.00 N ATOM 444 NH2 ARG A 30 21.142 1.153 0.512 1.00 0.00 N ATOM 445 OXT ARG A 30 22.355 -3.655 5.550 1.00 0.00 O ATOM 0 H ARG A 30 20.647 -2.640 3.757 1.00 0.00 H new ATOM 0 HA ARG A 30 22.956 -3.937 2.349 1.00 0.00 H new ATOM 0 HB2 ARG A 30 23.106 -1.553 4.239 1.00 0.00 H new ATOM 0 HB3 ARG A 30 24.333 -2.119 3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.609 -1.532 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.748 -0.635 2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.156 0.384 3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 30 24.595 -0.179 1.434 1.00 0.00 H new ATOM 0 HE ARG A 30 23.688 2.069 0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 30 21.965 2.415 3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.353 2.272 2.513 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.575 0.689 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 30 20.133 1.298 0.533 1.00 0.00 H new TER 459 ARG A 30