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 7 THR OG1 : rot -67:sc= 1.08 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= -0.389 X(o=-0.39,f=-0.39) USER MOD Single : A 1 HIS N :NH3+ -135:sc= -0.952 (180deg=-3.9!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -15:sc= 0.651 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.107 F(o=-0.7,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 0.865 (180deg=-1.63!) USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= -2.43! (180deg=-2.49!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.224 3.033 15.750 1.00 0.00 N ATOM 2 CA HIS A 1 -16.886 2.678 15.156 1.00 0.00 C ATOM 3 C HIS A 1 -16.956 2.587 13.599 1.00 0.00 C ATOM 4 O HIS A 1 -16.506 1.651 12.978 1.00 0.00 O ATOM 5 CB HIS A 1 -16.428 1.320 15.766 1.00 0.00 C ATOM 6 CG HIS A 1 -16.649 1.383 17.262 1.00 0.00 C ATOM 7 ND1 HIS A 1 -16.040 2.178 18.073 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.511 0.664 18.059 1.00 0.00 C ATOM 9 CE1 HIS A 1 -16.483 1.981 19.278 1.00 0.00 C ATOM 10 NE2 HIS A 1 -17.398 1.048 19.312 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.098 3.767 16.476 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.852 3.390 15.002 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.647 2.187 16.183 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.166 3.461 15.394 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.994 0.496 15.331 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -15.377 1.137 15.543 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.183 -0.104 17.706 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -16.137 2.522 20.146 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -17.907 0.698 20.124 1.00 0.00 H new ATOM 20 N ALA A 2 -17.542 3.597 13.035 1.00 0.00 N ATOM 21 CA ALA A 2 -17.751 3.785 11.565 1.00 0.00 C ATOM 22 C ALA A 2 -17.429 5.287 11.302 1.00 0.00 C ATOM 23 O ALA A 2 -16.627 5.641 10.462 1.00 0.00 O ATOM 24 CB ALA A 2 -19.222 3.402 11.282 1.00 0.00 C ATOM 0 H ALA A 2 -17.919 4.371 13.582 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.126 3.175 10.913 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.431 3.521 10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.390 2.364 11.571 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.884 4.050 11.857 1.00 0.00 H new ATOM 30 N GLU A 3 -18.116 6.081 12.082 1.00 0.00 N ATOM 31 CA GLU A 3 -18.064 7.586 12.125 1.00 0.00 C ATOM 32 C GLU A 3 -16.994 8.271 11.231 1.00 0.00 C ATOM 33 O GLU A 3 -17.273 9.045 10.335 1.00 0.00 O ATOM 34 CB GLU A 3 -17.849 7.992 13.623 1.00 0.00 C ATOM 35 CG GLU A 3 -18.848 7.265 14.619 1.00 0.00 C ATOM 36 CD GLU A 3 -18.535 5.804 14.828 1.00 0.00 C ATOM 37 OE1 GLU A 3 -17.439 5.458 15.214 1.00 0.00 O ATOM 38 OE2 GLU A 3 -19.391 4.977 14.595 1.00 0.00 O ATOM 0 H GLU A 3 -18.779 5.707 12.761 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.005 7.942 11.706 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.824 7.759 13.912 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.970 9.071 13.721 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.823 7.775 15.582 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.864 7.359 14.235 1.00 0.00 H new ATOM 45 N GLY A 4 -15.762 7.943 11.499 1.00 0.00 N ATOM 46 CA GLY A 4 -14.607 8.529 10.722 1.00 0.00 C ATOM 47 C GLY A 4 -14.352 7.824 9.395 1.00 0.00 C ATOM 48 O GLY A 4 -13.266 7.349 9.144 1.00 0.00 O ATOM 0 H GLY A 4 -15.491 7.286 12.231 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.804 9.584 10.533 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.705 8.478 11.332 1.00 0.00 H new ATOM 52 N THR A 5 -15.368 7.759 8.581 1.00 0.00 N ATOM 53 CA THR A 5 -15.275 7.093 7.209 1.00 0.00 C ATOM 54 C THR A 5 -15.043 5.570 7.159 1.00 0.00 C ATOM 55 O THR A 5 -15.522 4.891 6.269 1.00 0.00 O ATOM 56 CB THR A 5 -14.137 7.757 6.378 1.00 0.00 C ATOM 57 OG1 THR A 5 -14.475 9.133 6.330 1.00 0.00 O ATOM 58 CG2 THR A 5 -14.240 7.451 4.899 1.00 0.00 C ATOM 0 H THR A 5 -16.288 8.142 8.796 1.00 0.00 H new ATOM 0 HA THR A 5 -16.275 7.247 6.804 1.00 0.00 H new ATOM 0 HB THR A 5 -13.189 7.444 6.815 1.00 0.00 H new ATOM 0 HG1 THR A 5 -13.795 9.619 5.819 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.422 7.939 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.181 6.374 4.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.192 7.820 4.517 1.00 0.00 H new ATOM 66 N PHE A 6 -14.317 5.045 8.105 1.00 0.00 N ATOM 67 CA PHE A 6 -14.009 3.571 8.164 1.00 0.00 C ATOM 68 C PHE A 6 -13.688 2.949 6.771 1.00 0.00 C ATOM 69 O PHE A 6 -12.589 3.166 6.316 1.00 0.00 O ATOM 70 CB PHE A 6 -15.243 2.910 8.864 1.00 0.00 C ATOM 71 CG PHE A 6 -15.210 1.378 8.732 1.00 0.00 C ATOM 72 CD1 PHE A 6 -14.059 0.661 8.985 1.00 0.00 C ATOM 73 CD2 PHE A 6 -16.348 0.697 8.348 1.00 0.00 C ATOM 74 CE1 PHE A 6 -14.041 -0.710 8.856 1.00 0.00 C ATOM 75 CE2 PHE A 6 -16.334 -0.676 8.218 1.00 0.00 C ATOM 76 CZ PHE A 6 -15.179 -1.381 8.472 1.00 0.00 C ATOM 0 H PHE A 6 -13.908 5.586 8.867 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.094 3.389 8.728 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.256 3.185 9.919 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -16.163 3.295 8.423 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.162 1.181 9.288 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.257 1.244 8.148 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.133 -1.259 9.056 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -17.230 -1.199 7.917 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.166 -2.456 8.370 1.00 0.00 H new ATOM 86 N THR A 7 -14.591 2.238 6.137 1.00 0.00 N ATOM 87 CA THR A 7 -14.354 1.590 4.766 1.00 0.00 C ATOM 88 C THR A 7 -12.932 1.737 4.194 1.00 0.00 C ATOM 89 O THR A 7 -12.176 0.784 4.210 1.00 0.00 O ATOM 90 CB THR A 7 -15.365 2.183 3.746 1.00 0.00 C ATOM 91 OG1 THR A 7 -15.180 3.585 3.767 1.00 0.00 O ATOM 92 CG2 THR A 7 -16.791 2.127 4.246 1.00 0.00 C ATOM 0 H THR A 7 -15.523 2.063 6.513 1.00 0.00 H new ATOM 0 HA THR A 7 -14.495 0.521 4.926 1.00 0.00 H new ATOM 0 HB THR A 7 -15.214 1.647 2.809 1.00 0.00 H new ATOM 0 HG1 THR A 7 -15.463 3.939 4.636 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.457 2.554 3.496 1.00 0.00 H new ATOM 0 HG22 THR A 7 -17.071 1.090 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.875 2.697 5.171 1.00 0.00 H new ATOM 100 N SER A 8 -12.604 2.898 3.697 1.00 0.00 N ATOM 101 CA SER A 8 -11.238 3.201 3.118 1.00 0.00 C ATOM 102 C SER A 8 -10.101 2.432 3.814 1.00 0.00 C ATOM 103 O SER A 8 -9.198 1.933 3.171 1.00 0.00 O ATOM 104 CB SER A 8 -10.959 4.699 3.243 1.00 0.00 C ATOM 105 OG SER A 8 -11.965 5.272 2.410 1.00 0.00 O ATOM 0 H SER A 8 -13.246 3.689 3.662 1.00 0.00 H new ATOM 0 HA SER A 8 -11.260 2.883 2.076 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.042 5.042 4.274 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.956 4.955 2.902 1.00 0.00 H new ATOM 0 HG SER A 8 -11.879 6.248 2.418 1.00 0.00 H new ATOM 111 N ASP A 9 -10.199 2.386 5.121 1.00 0.00 N ATOM 112 CA ASP A 9 -9.219 1.695 6.019 1.00 0.00 C ATOM 113 C ASP A 9 -8.524 0.510 5.314 1.00 0.00 C ATOM 114 O ASP A 9 -7.317 0.392 5.334 1.00 0.00 O ATOM 115 CB ASP A 9 -10.014 1.258 7.273 1.00 0.00 C ATOM 116 CG ASP A 9 -9.045 0.625 8.252 1.00 0.00 C ATOM 117 OD1 ASP A 9 -8.171 1.357 8.673 1.00 0.00 O ATOM 118 OD2 ASP A 9 -9.235 -0.545 8.514 1.00 0.00 O ATOM 0 H ASP A 9 -10.966 2.827 5.629 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.404 2.363 6.298 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.508 2.117 7.728 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.795 0.549 7.000 1.00 0.00 H new ATOM 123 N VAL A 10 -9.336 -0.320 4.712 1.00 0.00 N ATOM 124 CA VAL A 10 -8.868 -1.538 3.956 1.00 0.00 C ATOM 125 C VAL A 10 -7.442 -1.343 3.364 1.00 0.00 C ATOM 126 O VAL A 10 -6.600 -2.224 3.397 1.00 0.00 O ATOM 127 CB VAL A 10 -9.971 -1.800 2.886 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.484 -2.842 1.863 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.175 -2.435 3.607 1.00 0.00 C ATOM 0 H VAL A 10 -10.349 -0.203 4.710 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.752 -2.410 4.600 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.218 -0.863 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.264 -3.016 1.121 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.587 -2.473 1.366 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.256 -3.776 2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.968 -2.632 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.868 -3.371 4.073 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.542 -1.752 4.373 1.00 0.00 H new ATOM 139 N SER A 11 -7.214 -0.168 2.839 1.00 0.00 N ATOM 140 CA SER A 11 -5.872 0.169 2.243 1.00 0.00 C ATOM 141 C SER A 11 -5.049 0.667 3.445 1.00 0.00 C ATOM 142 O SER A 11 -4.191 -0.052 3.919 1.00 0.00 O ATOM 143 CB SER A 11 -6.000 1.301 1.197 1.00 0.00 C ATOM 144 OG SER A 11 -6.643 0.672 0.089 1.00 0.00 O ATOM 0 H SER A 11 -7.902 0.584 2.794 1.00 0.00 H new ATOM 0 HA SER A 11 -5.423 -0.682 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.589 2.135 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.025 1.701 0.919 1.00 0.00 H new ATOM 0 HG SER A 11 -6.768 1.325 -0.631 1.00 0.00 H new ATOM 150 N SER A 12 -5.329 1.859 3.909 1.00 0.00 N ATOM 151 CA SER A 12 -4.632 2.515 5.092 1.00 0.00 C ATOM 152 C SER A 12 -4.071 1.560 6.152 1.00 0.00 C ATOM 153 O SER A 12 -3.017 1.775 6.710 1.00 0.00 O ATOM 154 CB SER A 12 -5.630 3.481 5.717 1.00 0.00 C ATOM 155 OG SER A 12 -5.850 4.426 4.664 1.00 0.00 O ATOM 0 H SER A 12 -6.054 2.448 3.499 1.00 0.00 H new ATOM 0 HA SER A 12 -3.743 3.014 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.552 2.978 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.228 3.957 6.612 1.00 0.00 H new ATOM 0 HG SER A 12 -5.151 4.327 3.984 1.00 0.00 H new ATOM 161 N TYR A 13 -4.795 0.520 6.418 1.00 0.00 N ATOM 162 CA TYR A 13 -4.394 -0.518 7.415 1.00 0.00 C ATOM 163 C TYR A 13 -3.098 -1.209 6.883 1.00 0.00 C ATOM 164 O TYR A 13 -2.017 -1.098 7.433 1.00 0.00 O ATOM 165 CB TYR A 13 -5.638 -1.435 7.510 1.00 0.00 C ATOM 166 CG TYR A 13 -5.518 -2.464 8.633 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.507 -3.403 8.666 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.453 -2.452 9.644 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.439 -4.316 9.699 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.378 -3.369 10.675 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.373 -4.301 10.706 1.00 0.00 C ATOM 172 OH TYR A 13 -5.299 -5.208 11.736 1.00 0.00 O ATOM 0 H TYR A 13 -5.691 0.333 5.968 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.139 -0.160 8.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.525 -0.823 7.674 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.779 -1.952 6.561 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.766 -3.423 7.880 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.249 -1.722 9.631 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.645 -5.048 9.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.117 -3.351 11.463 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.038 -5.054 12.361 1.00 0.00 H new ATOM 182 N LEU A 14 -3.225 -1.906 5.786 1.00 0.00 N ATOM 183 CA LEU A 14 -2.041 -2.619 5.169 1.00 0.00 C ATOM 184 C LEU A 14 -0.978 -1.563 4.764 1.00 0.00 C ATOM 185 O LEU A 14 0.206 -1.692 4.984 1.00 0.00 O ATOM 186 CB LEU A 14 -2.575 -3.417 3.951 1.00 0.00 C ATOM 187 CG LEU A 14 -3.620 -4.464 4.390 1.00 0.00 C ATOM 188 CD1 LEU A 14 -4.125 -5.173 3.139 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.965 -5.526 5.278 1.00 0.00 C ATOM 0 H LEU A 14 -4.102 -2.020 5.278 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.562 -3.310 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.022 -2.732 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.747 -3.914 3.446 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.422 -3.966 4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.867 -5.921 3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.579 -4.445 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.290 -5.661 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.713 -6.259 5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.172 -6.026 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.544 -5.050 6.164 1.00 0.00 H new ATOM 201 N GLU A 15 -1.488 -0.534 4.166 1.00 0.00 N ATOM 202 CA GLU A 15 -0.728 0.664 3.662 1.00 0.00 C ATOM 203 C GLU A 15 0.129 1.171 4.861 1.00 0.00 C ATOM 204 O GLU A 15 1.321 1.409 4.781 1.00 0.00 O ATOM 205 CB GLU A 15 -1.905 1.513 3.171 1.00 0.00 C ATOM 206 CG GLU A 15 -1.655 2.935 2.624 1.00 0.00 C ATOM 207 CD GLU A 15 -2.965 3.373 1.958 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.088 3.048 0.794 1.00 0.00 O ATOM 209 OE2 GLU A 15 -3.770 3.977 2.644 1.00 0.00 O ATOM 0 H GLU A 15 -2.489 -0.461 3.986 1.00 0.00 H new ATOM 0 HA GLU A 15 0.009 0.579 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.408 0.947 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.608 1.603 3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.379 3.618 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.834 2.938 1.907 1.00 0.00 H new ATOM 216 N GLY A 16 -0.540 1.307 5.975 1.00 0.00 N ATOM 217 CA GLY A 16 0.098 1.772 7.266 1.00 0.00 C ATOM 218 C GLY A 16 1.266 0.836 7.565 1.00 0.00 C ATOM 219 O GLY A 16 2.387 1.265 7.752 1.00 0.00 O ATOM 0 H GLY A 16 -1.538 1.111 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.446 2.801 7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.627 1.753 8.080 1.00 0.00 H new ATOM 223 N GLN A 17 0.971 -0.438 7.614 1.00 0.00 N ATOM 224 CA GLN A 17 2.052 -1.458 7.885 1.00 0.00 C ATOM 225 C GLN A 17 3.238 -1.152 6.927 1.00 0.00 C ATOM 226 O GLN A 17 4.346 -0.890 7.353 1.00 0.00 O ATOM 227 CB GLN A 17 1.494 -2.877 7.613 1.00 0.00 C ATOM 228 CG GLN A 17 0.266 -3.191 8.543 1.00 0.00 C ATOM 229 CD GLN A 17 -0.429 -4.491 8.164 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.054 -5.262 7.258 1.00 0.00 O flip ATOM 231 NE2 GLN A 17 -1.450 -4.858 8.689 1.00 0.00 N flip ATOM 0 H GLN A 17 0.036 -0.823 7.480 1.00 0.00 H new ATOM 0 HA GLN A 17 2.386 -1.411 8.921 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.193 -2.959 6.569 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.277 -3.617 7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.603 -3.250 9.578 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.449 -2.370 8.487 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.883 -4.289 9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.881 -5.738 8.406 1.00 0.00 H new ATOM 240 N ALA A 18 2.948 -1.185 5.653 1.00 0.00 N ATOM 241 CA ALA A 18 3.977 -0.906 4.600 1.00 0.00 C ATOM 242 C ALA A 18 4.841 0.330 4.985 1.00 0.00 C ATOM 243 O ALA A 18 6.058 0.292 5.000 1.00 0.00 O ATOM 244 CB ALA A 18 3.192 -0.714 3.273 1.00 0.00 C ATOM 0 H ALA A 18 2.020 -1.398 5.287 1.00 0.00 H new ATOM 0 HA ALA A 18 4.689 -1.724 4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.891 -0.506 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.633 -1.622 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.500 0.121 3.377 1.00 0.00 H new ATOM 250 N ALA A 19 4.169 1.413 5.275 1.00 0.00 N ATOM 251 CA ALA A 19 4.858 2.685 5.677 1.00 0.00 C ATOM 252 C ALA A 19 5.877 2.439 6.834 1.00 0.00 C ATOM 253 O ALA A 19 6.856 3.139 6.996 1.00 0.00 O ATOM 254 CB ALA A 19 3.734 3.676 6.068 1.00 0.00 C ATOM 0 H ALA A 19 3.151 1.475 5.251 1.00 0.00 H new ATOM 0 HA ALA A 19 5.455 3.095 4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.175 4.625 6.371 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.078 3.838 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.157 3.263 6.895 1.00 0.00 H new ATOM 260 N LYS A 20 5.599 1.440 7.620 1.00 0.00 N ATOM 261 CA LYS A 20 6.457 1.051 8.770 1.00 0.00 C ATOM 262 C LYS A 20 7.484 -0.086 8.450 1.00 0.00 C ATOM 263 O LYS A 20 8.580 -0.073 8.996 1.00 0.00 O ATOM 264 CB LYS A 20 5.479 0.657 9.883 1.00 0.00 C ATOM 265 CG LYS A 20 6.196 0.338 11.206 1.00 0.00 C ATOM 266 CD LYS A 20 6.951 1.616 11.718 1.00 0.00 C ATOM 267 CE LYS A 20 8.418 1.752 11.252 1.00 0.00 C ATOM 268 NZ LYS A 20 9.092 0.450 11.541 1.00 0.00 N ATOM 0 H LYS A 20 4.774 0.851 7.505 1.00 0.00 H new ATOM 0 HA LYS A 20 7.100 1.882 9.060 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.769 1.469 10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.903 -0.212 9.566 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.474 0.007 11.952 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.902 -0.480 11.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.401 2.498 11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.933 1.616 12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.465 1.982 10.188 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.915 2.568 11.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.069 0.626 11.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.576 -0.049 12.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.101 -0.135 10.681 1.00 0.00 H new ATOM 282 N GLU A 21 7.115 -1.020 7.624 1.00 0.00 N ATOM 283 CA GLU A 21 8.014 -2.170 7.228 1.00 0.00 C ATOM 284 C GLU A 21 8.444 -2.152 5.721 1.00 0.00 C ATOM 285 O GLU A 21 9.618 -2.274 5.404 1.00 0.00 O ATOM 286 CB GLU A 21 7.230 -3.479 7.647 1.00 0.00 C ATOM 287 CG GLU A 21 6.896 -4.457 6.450 1.00 0.00 C ATOM 288 CD GLU A 21 5.733 -4.011 5.572 1.00 0.00 C ATOM 289 OE1 GLU A 21 4.763 -3.538 6.127 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.889 -4.177 4.381 1.00 0.00 O ATOM 0 H GLU A 21 6.195 -1.046 7.184 1.00 0.00 H new ATOM 0 HA GLU A 21 8.974 -2.105 7.740 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.821 -4.019 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.298 -3.189 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.784 -4.564 5.827 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.670 -5.443 6.856 1.00 0.00 H new ATOM 297 N PHE A 22 7.524 -1.973 4.811 1.00 0.00 N ATOM 298 CA PHE A 22 7.840 -1.945 3.338 1.00 0.00 C ATOM 299 C PHE A 22 8.930 -0.891 3.183 1.00 0.00 C ATOM 300 O PHE A 22 9.927 -1.041 2.501 1.00 0.00 O ATOM 301 CB PHE A 22 6.529 -1.582 2.604 1.00 0.00 C ATOM 302 CG PHE A 22 6.659 -1.713 1.089 1.00 0.00 C ATOM 303 CD1 PHE A 22 6.894 -2.948 0.529 1.00 0.00 C ATOM 304 CD2 PHE A 22 6.533 -0.614 0.268 1.00 0.00 C ATOM 305 CE1 PHE A 22 7.002 -3.088 -0.838 1.00 0.00 C ATOM 306 CE2 PHE A 22 6.640 -0.748 -1.101 1.00 0.00 C ATOM 307 CZ PHE A 22 6.875 -1.988 -1.654 1.00 0.00 C ATOM 0 H PHE A 22 6.536 -1.841 5.027 1.00 0.00 H new ATOM 0 HA PHE A 22 8.196 -2.887 2.922 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.727 -2.231 2.955 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.245 -0.560 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.995 -3.814 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.349 0.359 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.186 -4.061 -1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.540 0.118 -1.738 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.959 -2.096 -2.725 1.00 0.00 H new ATOM 317 N ILE A 23 8.669 0.187 3.869 1.00 0.00 N ATOM 318 CA ILE A 23 9.608 1.341 3.870 1.00 0.00 C ATOM 319 C ILE A 23 11.077 0.848 4.010 1.00 0.00 C ATOM 320 O ILE A 23 11.964 1.206 3.265 1.00 0.00 O ATOM 321 CB ILE A 23 9.181 2.287 5.045 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.061 3.557 5.084 1.00 0.00 C ATOM 323 CG2 ILE A 23 9.342 1.592 6.411 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.858 4.400 3.798 1.00 0.00 C ATOM 0 H ILE A 23 7.832 0.318 4.437 1.00 0.00 H new ATOM 0 HA ILE A 23 9.562 1.890 2.929 1.00 0.00 H new ATOM 0 HB ILE A 23 8.137 2.544 4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.809 4.154 5.960 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.110 3.277 5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.038 2.274 7.205 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.717 0.699 6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.385 1.310 6.555 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.486 5.290 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.133 3.806 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.812 4.697 3.719 1.00 0.00 H new ATOM 336 N ALA A 24 11.273 -0.001 4.982 1.00 0.00 N ATOM 337 CA ALA A 24 12.623 -0.583 5.269 1.00 0.00 C ATOM 338 C ALA A 24 13.065 -1.409 4.037 1.00 0.00 C ATOM 339 O ALA A 24 14.178 -1.311 3.543 1.00 0.00 O ATOM 340 CB ALA A 24 12.470 -1.439 6.543 1.00 0.00 C ATOM 0 H ALA A 24 10.536 -0.326 5.608 1.00 0.00 H new ATOM 0 HA ALA A 24 13.392 0.170 5.443 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.430 -1.888 6.797 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.135 -0.809 7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.737 -2.226 6.367 1.00 0.00 H new ATOM 346 N TRP A 25 12.142 -2.216 3.589 1.00 0.00 N ATOM 347 CA TRP A 25 12.382 -3.092 2.396 1.00 0.00 C ATOM 348 C TRP A 25 13.024 -2.276 1.246 1.00 0.00 C ATOM 349 O TRP A 25 13.855 -2.771 0.503 1.00 0.00 O ATOM 350 CB TRP A 25 11.034 -3.696 1.916 1.00 0.00 C ATOM 351 CG TRP A 25 11.379 -5.039 1.261 1.00 0.00 C ATOM 352 CD1 TRP A 25 11.612 -6.134 1.997 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.531 -5.346 -0.037 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.898 -7.065 1.101 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.877 -6.687 -0.162 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.400 -4.551 -1.162 1.00 0.00 C ATOM 357 CZ2 TRP A 25 12.098 -7.235 -1.416 1.00 0.00 C ATOM 358 CZ3 TRP A 25 11.622 -5.094 -2.426 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.972 -6.438 -2.554 1.00 0.00 C ATOM 0 H TRP A 25 11.215 -2.310 4.003 1.00 0.00 H new ATOM 0 HA TRP A 25 13.063 -3.894 2.680 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.349 -3.835 2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.540 -3.032 1.207 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.575 -6.234 3.072 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.122 -8.022 1.373 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.126 -3.511 -1.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.367 -8.277 -1.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 11.523 -4.475 -3.305 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.145 -6.861 -3.533 1.00 0.00 H new ATOM 370 N LEU A 26 12.606 -1.049 1.141 1.00 0.00 N ATOM 371 CA LEU A 26 13.130 -0.120 0.082 1.00 0.00 C ATOM 372 C LEU A 26 14.075 1.002 0.603 1.00 0.00 C ATOM 373 O LEU A 26 14.147 2.115 0.124 1.00 0.00 O ATOM 374 CB LEU A 26 11.852 0.398 -0.606 1.00 0.00 C ATOM 375 CG LEU A 26 11.071 -0.818 -1.158 1.00 0.00 C ATOM 376 CD1 LEU A 26 9.768 -0.362 -1.736 1.00 0.00 C ATOM 377 CD2 LEU A 26 11.868 -1.523 -2.266 1.00 0.00 C ATOM 0 H LEU A 26 11.906 -0.633 1.756 1.00 0.00 H new ATOM 0 HA LEU A 26 13.797 -0.633 -0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.238 0.954 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.107 1.084 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 26 10.903 -1.511 -0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.221 -1.222 -2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.176 0.125 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.956 0.343 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.298 -2.375 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.052 -0.825 -3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.820 -1.871 -1.865 1.00 0.00 H new ATOM 389 N VAL A 27 14.795 0.609 1.611 1.00 0.00 N ATOM 390 CA VAL A 27 15.807 1.459 2.315 1.00 0.00 C ATOM 391 C VAL A 27 17.092 0.616 2.392 1.00 0.00 C ATOM 392 O VAL A 27 18.151 1.084 2.038 1.00 0.00 O ATOM 393 CB VAL A 27 15.244 1.825 3.719 1.00 0.00 C ATOM 394 CG1 VAL A 27 16.356 2.313 4.668 1.00 0.00 C ATOM 395 CG2 VAL A 27 14.288 3.016 3.560 1.00 0.00 C ATOM 0 H VAL A 27 14.720 -0.329 2.004 1.00 0.00 H new ATOM 0 HA VAL A 27 16.023 2.396 1.802 1.00 0.00 H new ATOM 0 HB VAL A 27 14.765 0.934 4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.924 2.559 5.638 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.100 1.526 4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.831 3.199 4.247 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.882 3.289 4.534 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.830 3.864 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.473 2.741 2.891 1.00 0.00 H new ATOM 405 N LYS A 28 16.938 -0.599 2.859 1.00 0.00 N ATOM 406 CA LYS A 28 18.065 -1.600 3.011 1.00 0.00 C ATOM 407 C LYS A 28 19.354 -1.337 2.166 1.00 0.00 C ATOM 408 O LYS A 28 20.449 -1.294 2.679 1.00 0.00 O ATOM 409 CB LYS A 28 17.436 -3.018 2.694 1.00 0.00 C ATOM 410 CG LYS A 28 16.909 -3.139 1.229 1.00 0.00 C ATOM 411 CD LYS A 28 16.184 -4.523 1.064 1.00 0.00 C ATOM 412 CE LYS A 28 15.729 -4.738 -0.402 1.00 0.00 C ATOM 413 NZ LYS A 28 14.253 -4.988 -0.411 1.00 0.00 N ATOM 0 H LYS A 28 16.033 -0.963 3.158 1.00 0.00 H new ATOM 0 HA LYS A 28 18.448 -1.519 4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 28 18.186 -3.789 2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.616 -3.208 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.221 -2.324 1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.736 -3.059 0.523 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.856 -5.328 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.320 -4.567 1.727 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.968 -3.862 -1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.259 -5.583 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.897 -4.932 -1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.059 -5.934 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.776 -4.271 0.173 1.00 0.00 H new ATOM 427 N GLY A 29 19.154 -1.177 0.885 1.00 0.00 N ATOM 428 CA GLY A 29 20.280 -0.912 -0.094 1.00 0.00 C ATOM 429 C GLY A 29 19.937 0.186 -1.102 1.00 0.00 C ATOM 430 O GLY A 29 20.175 0.022 -2.279 1.00 0.00 O ATOM 0 H GLY A 29 18.231 -1.218 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 29 21.176 -0.627 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 29 20.514 -1.832 -0.630 1.00 0.00 H new ATOM 434 N ARG A 30 19.374 1.236 -0.587 1.00 0.00 N ATOM 435 CA ARG A 30 18.967 2.425 -1.410 1.00 0.00 C ATOM 436 C ARG A 30 19.631 3.739 -0.876 1.00 0.00 C ATOM 437 O ARG A 30 20.265 3.676 0.163 1.00 0.00 O ATOM 438 CB ARG A 30 17.392 2.377 -1.350 1.00 0.00 C ATOM 439 CG ARG A 30 16.696 3.630 -1.969 1.00 0.00 C ATOM 440 CD ARG A 30 16.122 4.530 -0.858 1.00 0.00 C ATOM 441 NE ARG A 30 17.283 4.790 0.061 1.00 0.00 N ATOM 442 CZ ARG A 30 17.295 4.512 1.283 1.00 0.00 C ATOM 443 NH1 ARG A 30 16.512 5.127 2.030 1.00 0.00 N ATOM 444 NH2 ARG A 30 18.092 3.636 1.652 1.00 0.00 N ATOM 445 OXT ARG A 30 19.482 4.767 -1.507 1.00 0.00 O ATOM 0 H ARG A 30 19.167 1.332 0.407 1.00 0.00 H new ATOM 0 HA ARG A 30 19.307 2.406 -2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.045 1.486 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.081 2.278 -0.310 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.412 4.193 -2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 30 15.897 3.315 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 30 15.725 5.459 -1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 30 15.304 4.037 -0.333 1.00 0.00 H new ATOM 0 HE ARG A 30 18.117 5.222 -0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.886 5.833 1.642 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.496 4.925 3.030 1.00 0.00 H new ATOM 0 HH21 ARG A 30 18.698 3.179 0.971 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.141 3.373 2.636 1.00 0.00 H new TER 459 ARG A 30