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 1 HIS :FLIP no HE2:sc= -0.738 F(o=-1.1,f=2) USER MOD Set 1.2: A 1 HIS N :NH3+ -103:sc= 3.04! (180deg=-2.14!) USER MOD Set 1.3: A 7 THR OG1 : rot 40:sc= -1.25 USER MOD Set 1.4: A 8 SER OG : rot -96:sc= 0.969 USER MOD Single : A 5 THR OG1 : rot 91:sc= 0.59 USER MOD Single : A 11 SER OG : rot -84:sc= 0.568 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= 0.315 (180deg=-3.66!) USER MOD Single : A 28 LYS NZ :NH3+ -120:sc= -2.31! (180deg=-4.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.409 2.423 1.221 1.00 0.00 N ATOM 2 CA HIS A 1 -17.880 3.669 0.527 1.00 0.00 C ATOM 3 C HIS A 1 -19.079 3.517 -0.485 1.00 0.00 C ATOM 4 O HIS A 1 -20.200 3.623 -0.053 1.00 0.00 O ATOM 5 CB HIS A 1 -16.747 4.340 -0.310 1.00 0.00 C ATOM 6 CG HIS A 1 -15.476 4.700 0.408 1.00 0.00 C ATOM 7 ND1 HIS A 1 -14.182 4.649 -0.076 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -15.359 5.135 1.611 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -13.338 5.049 0.850 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -14.104 5.337 1.867 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -17.766 2.413 2.198 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.765 1.588 0.714 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.369 2.404 1.233 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.213 4.260 1.380 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.492 3.669 -1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.151 5.249 -0.756 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -13.920 4.346 -1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.174 5.305 2.298 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.262 5.122 0.784 1.00 0.00 H new ATOM 20 N ALA A 2 -18.822 3.290 -1.761 1.00 0.00 N ATOM 21 CA ALA A 2 -19.873 3.134 -2.847 1.00 0.00 C ATOM 22 C ALA A 2 -21.262 2.548 -2.447 1.00 0.00 C ATOM 23 O ALA A 2 -22.307 2.961 -2.901 1.00 0.00 O ATOM 24 CB ALA A 2 -19.162 2.289 -3.954 1.00 0.00 C ATOM 0 H ALA A 2 -17.870 3.201 -2.116 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.186 4.127 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.849 2.125 -4.784 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.282 2.824 -4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.858 1.328 -3.539 1.00 0.00 H new ATOM 30 N GLU A 3 -21.147 1.589 -1.597 1.00 0.00 N ATOM 31 CA GLU A 3 -22.269 0.796 -0.993 1.00 0.00 C ATOM 32 C GLU A 3 -22.457 1.077 0.531 1.00 0.00 C ATOM 33 O GLU A 3 -23.507 0.893 1.116 1.00 0.00 O ATOM 34 CB GLU A 3 -21.915 -0.694 -1.300 1.00 0.00 C ATOM 35 CG GLU A 3 -20.339 -0.913 -1.305 1.00 0.00 C ATOM 36 CD GLU A 3 -19.716 -0.438 -0.020 1.00 0.00 C ATOM 37 OE1 GLU A 3 -20.026 -1.030 0.983 1.00 0.00 O ATOM 38 OE2 GLU A 3 -18.959 0.516 -0.084 1.00 0.00 O ATOM 0 H GLU A 3 -20.235 1.285 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 3 -23.233 1.073 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.374 -1.342 -0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -22.329 -0.979 -2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.117 -1.970 -1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.898 -0.377 -2.145 1.00 0.00 H new ATOM 45 N GLY A 4 -21.382 1.528 1.112 1.00 0.00 N ATOM 46 CA GLY A 4 -21.276 1.883 2.574 1.00 0.00 C ATOM 47 C GLY A 4 -19.917 1.481 3.156 1.00 0.00 C ATOM 48 O GLY A 4 -19.101 2.343 3.420 1.00 0.00 O ATOM 0 H GLY A 4 -20.510 1.677 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.423 2.956 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.071 1.385 3.128 1.00 0.00 H new ATOM 52 N THR A 5 -19.706 0.205 3.311 1.00 0.00 N ATOM 53 CA THR A 5 -18.440 -0.445 3.874 1.00 0.00 C ATOM 54 C THR A 5 -17.171 0.386 4.147 1.00 0.00 C ATOM 55 O THR A 5 -16.814 1.290 3.413 1.00 0.00 O ATOM 56 CB THR A 5 -18.034 -1.598 2.943 1.00 0.00 C ATOM 57 OG1 THR A 5 -19.091 -2.519 3.106 1.00 0.00 O ATOM 58 CG2 THR A 5 -16.893 -2.460 3.430 1.00 0.00 C ATOM 0 H THR A 5 -20.410 -0.486 3.053 1.00 0.00 H new ATOM 0 HA THR A 5 -18.768 -0.714 4.878 1.00 0.00 H new ATOM 0 HB THR A 5 -17.795 -1.159 1.974 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.788 -2.338 2.441 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.689 -3.242 2.698 1.00 0.00 H new ATOM 0 HG22 THR A 5 -16.003 -1.845 3.561 1.00 0.00 H new ATOM 0 HG23 THR A 5 -17.163 -2.916 4.382 1.00 0.00 H new ATOM 66 N PHE A 6 -16.484 0.037 5.198 1.00 0.00 N ATOM 67 CA PHE A 6 -15.215 0.736 5.625 1.00 0.00 C ATOM 68 C PHE A 6 -13.972 0.499 4.700 1.00 0.00 C ATOM 69 O PHE A 6 -12.920 0.011 5.062 1.00 0.00 O ATOM 70 CB PHE A 6 -15.000 0.264 7.096 1.00 0.00 C ATOM 71 CG PHE A 6 -14.865 -1.264 7.282 1.00 0.00 C ATOM 72 CD1 PHE A 6 -14.803 -2.162 6.232 1.00 0.00 C ATOM 73 CD2 PHE A 6 -14.811 -1.757 8.565 1.00 0.00 C ATOM 74 CE1 PHE A 6 -14.694 -3.516 6.461 1.00 0.00 C ATOM 75 CE2 PHE A 6 -14.702 -3.112 8.803 1.00 0.00 C ATOM 76 CZ PHE A 6 -14.643 -3.993 7.749 1.00 0.00 C ATOM 0 H PHE A 6 -16.753 -0.734 5.810 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.322 1.818 5.542 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.102 0.743 7.487 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -15.837 0.615 7.700 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.841 -1.796 5.217 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.855 -1.073 9.399 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.649 -4.203 5.629 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.663 -3.481 9.817 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.557 -5.054 7.932 1.00 0.00 H new ATOM 86 N THR A 7 -14.149 0.873 3.465 1.00 0.00 N ATOM 87 CA THR A 7 -13.078 0.737 2.406 1.00 0.00 C ATOM 88 C THR A 7 -11.835 1.536 2.800 1.00 0.00 C ATOM 89 O THR A 7 -10.709 1.077 2.718 1.00 0.00 O ATOM 90 CB THR A 7 -13.639 1.256 1.056 1.00 0.00 C ATOM 91 OG1 THR A 7 -14.575 2.272 1.393 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.619 0.288 0.450 1.00 0.00 C ATOM 0 H THR A 7 -15.018 1.283 3.122 1.00 0.00 H new ATOM 0 HA THR A 7 -12.794 -0.311 2.309 1.00 0.00 H new ATOM 0 HB THR A 7 -12.785 1.493 0.421 1.00 0.00 H new ATOM 0 HG1 THR A 7 -14.224 2.807 2.135 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.989 0.688 -0.494 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.124 -0.666 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.455 0.140 1.134 1.00 0.00 H new ATOM 100 N SER A 8 -12.094 2.742 3.215 1.00 0.00 N ATOM 101 CA SER A 8 -11.021 3.705 3.667 1.00 0.00 C ATOM 102 C SER A 8 -10.181 2.990 4.726 1.00 0.00 C ATOM 103 O SER A 8 -8.998 2.764 4.584 1.00 0.00 O ATOM 104 CB SER A 8 -11.683 4.971 4.287 1.00 0.00 C ATOM 105 OG SER A 8 -13.032 4.572 4.563 1.00 0.00 O ATOM 0 H SER A 8 -13.038 3.125 3.266 1.00 0.00 H new ATOM 0 HA SER A 8 -10.399 4.015 2.827 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.168 5.284 5.195 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.652 5.814 3.596 1.00 0.00 H new ATOM 0 HG SER A 8 -13.612 4.844 3.821 1.00 0.00 H new ATOM 111 N ASP A 9 -10.895 2.676 5.758 1.00 0.00 N ATOM 112 CA ASP A 9 -10.409 1.968 6.969 1.00 0.00 C ATOM 113 C ASP A 9 -9.482 0.803 6.528 1.00 0.00 C ATOM 114 O ASP A 9 -8.284 0.833 6.731 1.00 0.00 O ATOM 115 CB ASP A 9 -11.699 1.507 7.712 1.00 0.00 C ATOM 116 CG ASP A 9 -12.681 2.634 7.995 1.00 0.00 C ATOM 117 OD1 ASP A 9 -13.159 3.188 7.022 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.893 2.866 9.162 1.00 0.00 O ATOM 0 H ASP A 9 -11.888 2.904 5.813 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.808 2.581 7.640 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.198 0.744 7.114 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.416 1.039 8.655 1.00 0.00 H new ATOM 123 N VAL A 10 -10.075 -0.190 5.918 1.00 0.00 N ATOM 124 CA VAL A 10 -9.317 -1.397 5.424 1.00 0.00 C ATOM 125 C VAL A 10 -8.005 -1.037 4.684 1.00 0.00 C ATOM 126 O VAL A 10 -6.914 -1.363 5.115 1.00 0.00 O ATOM 127 CB VAL A 10 -10.298 -2.200 4.505 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.571 -3.367 3.806 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.384 -2.837 5.388 1.00 0.00 C ATOM 0 H VAL A 10 -11.078 -0.223 5.733 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.992 -1.996 6.274 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.707 -1.512 3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.275 -3.908 3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.760 -2.975 3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.163 -4.044 4.557 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.077 -3.401 4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.919 -3.508 6.110 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.928 -2.055 5.917 1.00 0.00 H new ATOM 139 N SER A 11 -8.137 -0.352 3.578 1.00 0.00 N ATOM 140 CA SER A 11 -6.916 0.047 2.777 1.00 0.00 C ATOM 141 C SER A 11 -5.883 0.798 3.637 1.00 0.00 C ATOM 142 O SER A 11 -4.747 0.382 3.765 1.00 0.00 O ATOM 143 CB SER A 11 -7.370 0.933 1.590 1.00 0.00 C ATOM 144 OG SER A 11 -8.075 2.014 2.193 1.00 0.00 O ATOM 0 H SER A 11 -9.029 -0.048 3.187 1.00 0.00 H new ATOM 0 HA SER A 11 -6.429 -0.857 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.517 1.290 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.009 0.378 0.903 1.00 0.00 H new ATOM 0 HG SER A 11 -9.002 1.746 2.362 1.00 0.00 H new ATOM 150 N SER A 12 -6.306 1.887 4.210 1.00 0.00 N ATOM 151 CA SER A 12 -5.413 2.726 5.087 1.00 0.00 C ATOM 152 C SER A 12 -4.722 1.869 6.167 1.00 0.00 C ATOM 153 O SER A 12 -3.517 1.904 6.331 1.00 0.00 O ATOM 154 CB SER A 12 -6.269 3.813 5.746 1.00 0.00 C ATOM 155 OG SER A 12 -5.359 4.580 6.536 1.00 0.00 O ATOM 0 H SER A 12 -7.255 2.248 4.111 1.00 0.00 H new ATOM 0 HA SER A 12 -4.630 3.175 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.761 4.434 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.054 3.376 6.363 1.00 0.00 H new ATOM 0 HG SER A 12 -5.845 5.301 6.988 1.00 0.00 H new ATOM 161 N TYR A 13 -5.523 1.122 6.875 1.00 0.00 N ATOM 162 CA TYR A 13 -5.046 0.216 7.968 1.00 0.00 C ATOM 163 C TYR A 13 -3.920 -0.698 7.432 1.00 0.00 C ATOM 164 O TYR A 13 -2.855 -0.807 8.008 1.00 0.00 O ATOM 165 CB TYR A 13 -6.307 -0.554 8.435 1.00 0.00 C ATOM 166 CG TYR A 13 -6.029 -1.392 9.687 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.225 -2.512 9.642 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.599 -1.018 10.887 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.994 -3.250 10.792 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.363 -1.759 12.030 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.567 -2.870 11.984 1.00 0.00 C ATOM 172 OH TYR A 13 -5.352 -3.591 13.132 1.00 0.00 O ATOM 0 H TYR A 13 -6.533 1.100 6.736 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.605 0.743 8.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.110 0.154 8.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.654 -1.204 7.632 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.774 -2.814 8.708 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.231 -0.144 10.933 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.363 -4.125 10.753 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.810 -1.458 12.966 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.835 -3.174 13.876 1.00 0.00 H new ATOM 182 N LEU A 14 -4.191 -1.354 6.336 1.00 0.00 N ATOM 183 CA LEU A 14 -3.166 -2.264 5.720 1.00 0.00 C ATOM 184 C LEU A 14 -1.873 -1.468 5.398 1.00 0.00 C ATOM 185 O LEU A 14 -0.789 -1.821 5.836 1.00 0.00 O ATOM 186 CB LEU A 14 -3.818 -2.879 4.453 1.00 0.00 C ATOM 187 CG LEU A 14 -4.984 -3.808 4.847 1.00 0.00 C ATOM 188 CD1 LEU A 14 -5.718 -4.213 3.574 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.427 -5.097 5.461 1.00 0.00 C ATOM 0 H LEU A 14 -5.078 -1.303 5.835 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.868 -3.063 6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.182 -2.085 3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.073 -3.439 3.888 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.636 -3.293 5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.549 -4.872 3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.100 -3.322 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.031 -4.735 2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.252 -5.753 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.791 -5.602 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.841 -4.854 6.348 1.00 0.00 H new ATOM 201 N GLU A 15 -2.022 -0.409 4.643 1.00 0.00 N ATOM 202 CA GLU A 15 -0.830 0.435 4.276 1.00 0.00 C ATOM 203 C GLU A 15 0.003 0.765 5.540 1.00 0.00 C ATOM 204 O GLU A 15 1.188 0.516 5.597 1.00 0.00 O ATOM 205 CB GLU A 15 -1.343 1.716 3.586 1.00 0.00 C ATOM 206 CG GLU A 15 -0.070 2.512 3.101 1.00 0.00 C ATOM 207 CD GLU A 15 0.809 1.658 2.185 1.00 0.00 C ATOM 208 OE1 GLU A 15 0.355 1.402 1.091 1.00 0.00 O ATOM 209 OE2 GLU A 15 1.880 1.312 2.645 1.00 0.00 O ATOM 0 H GLU A 15 -2.912 -0.088 4.263 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.175 -0.104 3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.989 1.469 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.935 2.317 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.382 3.412 2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.510 2.835 3.966 1.00 0.00 H new ATOM 216 N GLY A 16 -0.648 1.323 6.537 1.00 0.00 N ATOM 217 CA GLY A 16 0.009 1.701 7.862 1.00 0.00 C ATOM 218 C GLY A 16 1.174 0.792 8.299 1.00 0.00 C ATOM 219 O GLY A 16 2.113 1.200 8.955 1.00 0.00 O ATOM 0 H GLY A 16 -1.643 1.545 6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.376 2.725 7.788 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.752 1.690 8.643 1.00 0.00 H new ATOM 223 N GLN A 17 1.052 -0.441 7.908 1.00 0.00 N ATOM 224 CA GLN A 17 2.059 -1.503 8.212 1.00 0.00 C ATOM 225 C GLN A 17 2.992 -1.621 6.977 1.00 0.00 C ATOM 226 O GLN A 17 4.196 -1.491 7.097 1.00 0.00 O ATOM 227 CB GLN A 17 1.254 -2.793 8.486 1.00 0.00 C ATOM 228 CG GLN A 17 0.234 -2.524 9.651 1.00 0.00 C ATOM 229 CD GLN A 17 -0.874 -3.557 9.660 1.00 0.00 C ATOM 230 OE1 GLN A 17 -0.729 -4.690 10.040 1.00 0.00 O ATOM 231 NE2 GLN A 17 -2.039 -3.226 9.241 1.00 0.00 N ATOM 0 H GLN A 17 0.257 -0.776 7.363 1.00 0.00 H new ATOM 0 HA GLN A 17 2.685 -1.292 9.079 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.724 -3.104 7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.927 -3.606 8.756 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.757 -2.540 10.607 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.195 -1.528 9.539 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.211 -2.277 8.909 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.794 -3.912 9.240 1.00 0.00 H new ATOM 240 N ALA A 18 2.410 -1.855 5.827 1.00 0.00 N ATOM 241 CA ALA A 18 3.205 -1.986 4.552 1.00 0.00 C ATOM 242 C ALA A 18 4.224 -0.812 4.451 1.00 0.00 C ATOM 243 O ALA A 18 5.421 -1.011 4.332 1.00 0.00 O ATOM 244 CB ALA A 18 2.180 -1.983 3.399 1.00 0.00 C ATOM 0 H ALA A 18 1.403 -1.963 5.709 1.00 0.00 H new ATOM 0 HA ALA A 18 3.791 -2.904 4.516 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.703 -2.076 2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.494 -2.822 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.618 -1.049 3.414 1.00 0.00 H new ATOM 250 N ALA A 19 3.699 0.381 4.491 1.00 0.00 N ATOM 251 CA ALA A 19 4.504 1.638 4.426 1.00 0.00 C ATOM 252 C ALA A 19 5.814 1.467 5.228 1.00 0.00 C ATOM 253 O ALA A 19 6.901 1.743 4.765 1.00 0.00 O ATOM 254 CB ALA A 19 3.601 2.757 4.990 1.00 0.00 C ATOM 0 H ALA A 19 2.695 0.544 4.570 1.00 0.00 H new ATOM 0 HA ALA A 19 4.806 1.887 3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.139 3.705 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.699 2.837 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.327 2.520 6.018 1.00 0.00 H new ATOM 260 N LYS A 20 5.655 0.984 6.429 1.00 0.00 N ATOM 261 CA LYS A 20 6.815 0.750 7.347 1.00 0.00 C ATOM 262 C LYS A 20 7.702 -0.396 6.812 1.00 0.00 C ATOM 263 O LYS A 20 8.894 -0.233 6.613 1.00 0.00 O ATOM 264 CB LYS A 20 6.203 0.453 8.760 1.00 0.00 C ATOM 265 CG LYS A 20 7.325 0.117 9.787 1.00 0.00 C ATOM 266 CD LYS A 20 7.598 -1.431 9.837 1.00 0.00 C ATOM 267 CE LYS A 20 6.608 -2.124 10.764 1.00 0.00 C ATOM 268 NZ LYS A 20 7.018 -3.552 10.856 1.00 0.00 N ATOM 0 H LYS A 20 4.749 0.735 6.825 1.00 0.00 H new ATOM 0 HA LYS A 20 7.474 1.615 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.635 1.317 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.505 -0.381 8.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.240 0.643 9.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.035 0.471 10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.520 -1.851 8.834 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.616 -1.615 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.612 -1.658 11.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.593 -2.039 10.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.227 -4.160 10.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.833 -3.720 10.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.281 -3.775 11.837 1.00 0.00 H new ATOM 282 N GLU A 21 7.120 -1.537 6.580 1.00 0.00 N ATOM 283 CA GLU A 21 7.930 -2.690 6.058 1.00 0.00 C ATOM 284 C GLU A 21 8.792 -2.264 4.857 1.00 0.00 C ATOM 285 O GLU A 21 9.954 -2.613 4.737 1.00 0.00 O ATOM 286 CB GLU A 21 6.980 -3.839 5.641 1.00 0.00 C ATOM 287 CG GLU A 21 6.022 -4.251 6.817 1.00 0.00 C ATOM 288 CD GLU A 21 6.645 -4.591 8.153 1.00 0.00 C ATOM 289 OE1 GLU A 21 7.850 -4.563 8.336 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.849 -4.875 9.014 1.00 0.00 O ATOM 0 H GLU A 21 6.129 -1.729 6.725 1.00 0.00 H new ATOM 0 HA GLU A 21 8.597 -3.030 6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.388 -3.528 4.780 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.567 -4.703 5.329 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.317 -3.435 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.442 -5.114 6.489 1.00 0.00 H new ATOM 297 N PHE A 22 8.193 -1.488 4.005 1.00 0.00 N ATOM 298 CA PHE A 22 8.892 -1.007 2.801 1.00 0.00 C ATOM 299 C PHE A 22 9.849 0.116 3.133 1.00 0.00 C ATOM 300 O PHE A 22 10.961 0.055 2.657 1.00 0.00 O ATOM 301 CB PHE A 22 7.789 -0.608 1.795 1.00 0.00 C ATOM 302 CG PHE A 22 7.331 -1.923 1.154 1.00 0.00 C ATOM 303 CD1 PHE A 22 8.211 -2.618 0.347 1.00 0.00 C ATOM 304 CD2 PHE A 22 6.073 -2.442 1.371 1.00 0.00 C ATOM 305 CE1 PHE A 22 7.850 -3.810 -0.233 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.705 -3.642 0.789 1.00 0.00 C ATOM 307 CZ PHE A 22 6.596 -4.323 -0.013 1.00 0.00 C ATOM 0 H PHE A 22 7.230 -1.164 4.099 1.00 0.00 H new ATOM 0 HA PHE A 22 9.526 -1.776 2.361 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.962 -0.106 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.173 0.083 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.198 -2.218 0.169 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.372 -1.910 1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.551 -4.342 -0.860 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.719 -4.046 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.308 -5.259 -0.468 1.00 0.00 H new ATOM 317 N ILE A 23 9.439 1.083 3.907 1.00 0.00 N ATOM 318 CA ILE A 23 10.353 2.219 4.270 1.00 0.00 C ATOM 319 C ILE A 23 11.799 1.707 4.507 1.00 0.00 C ATOM 320 O ILE A 23 12.787 2.241 4.045 1.00 0.00 O ATOM 321 CB ILE A 23 9.777 2.958 5.559 1.00 0.00 C ATOM 322 CG1 ILE A 23 9.962 4.496 5.412 1.00 0.00 C ATOM 323 CG2 ILE A 23 10.444 2.534 6.899 1.00 0.00 C ATOM 324 CD1 ILE A 23 11.444 4.895 5.147 1.00 0.00 C ATOM 0 H ILE A 23 8.504 1.141 4.310 1.00 0.00 H new ATOM 0 HA ILE A 23 10.397 2.931 3.446 1.00 0.00 H new ATOM 0 HB ILE A 23 8.728 2.667 5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.340 4.857 4.593 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.613 4.989 6.319 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.991 3.087 7.722 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.298 1.465 7.056 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.511 2.753 6.859 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.518 5.978 5.052 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.065 4.560 5.978 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.788 4.426 4.225 1.00 0.00 H new ATOM 336 N ALA A 24 11.847 0.636 5.249 1.00 0.00 N ATOM 337 CA ALA A 24 13.144 -0.023 5.586 1.00 0.00 C ATOM 338 C ALA A 24 13.608 -0.871 4.349 1.00 0.00 C ATOM 339 O ALA A 24 14.758 -0.816 3.953 1.00 0.00 O ATOM 340 CB ALA A 24 12.836 -0.834 6.849 1.00 0.00 C ATOM 0 H ALA A 24 11.026 0.179 5.645 1.00 0.00 H new ATOM 0 HA ALA A 24 13.975 0.652 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.735 -1.357 7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.501 -0.163 7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.052 -1.560 6.633 1.00 0.00 H new ATOM 346 N TRP A 25 12.716 -1.641 3.776 1.00 0.00 N ATOM 347 CA TRP A 25 13.033 -2.492 2.561 1.00 0.00 C ATOM 348 C TRP A 25 13.941 -1.708 1.571 1.00 0.00 C ATOM 349 O TRP A 25 15.042 -2.076 1.217 1.00 0.00 O ATOM 350 CB TRP A 25 11.685 -2.859 1.883 1.00 0.00 C ATOM 351 CG TRP A 25 11.820 -3.918 0.777 1.00 0.00 C ATOM 352 CD1 TRP A 25 11.432 -5.193 0.980 1.00 0.00 C ATOM 353 CD2 TRP A 25 12.303 -3.798 -0.486 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.697 -5.792 -0.165 1.00 0.00 N ATOM 355 CE2 TRP A 25 12.223 -5.040 -1.110 1.00 0.00 C ATOM 356 CE3 TRP A 25 12.824 -2.729 -1.209 1.00 0.00 C ATOM 357 CZ2 TRP A 25 12.651 -5.220 -2.417 1.00 0.00 C ATOM 358 CZ3 TRP A 25 13.257 -2.895 -2.524 1.00 0.00 C ATOM 359 CH2 TRP A 25 13.171 -4.144 -3.132 1.00 0.00 C ATOM 0 H TRP A 25 11.753 -1.724 4.101 1.00 0.00 H new ATOM 0 HA TRP A 25 13.570 -3.393 2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.994 -3.225 2.642 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.244 -1.957 1.459 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.004 -5.624 1.873 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.505 -6.783 -0.311 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.894 -1.756 -0.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.581 -6.193 -2.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.659 -2.055 -3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 25 13.505 -4.278 -4.150 1.00 0.00 H new ATOM 370 N LEU A 26 13.357 -0.603 1.211 1.00 0.00 N ATOM 371 CA LEU A 26 13.886 0.426 0.260 1.00 0.00 C ATOM 372 C LEU A 26 15.296 0.984 0.545 1.00 0.00 C ATOM 373 O LEU A 26 15.865 1.661 -0.287 1.00 0.00 O ATOM 374 CB LEU A 26 12.768 1.513 0.251 1.00 0.00 C ATOM 375 CG LEU A 26 11.412 0.863 -0.183 1.00 0.00 C ATOM 376 CD1 LEU A 26 10.288 1.847 0.090 1.00 0.00 C ATOM 377 CD2 LEU A 26 11.407 0.544 -1.678 1.00 0.00 C ATOM 0 H LEU A 26 12.440 -0.347 1.576 1.00 0.00 H new ATOM 0 HA LEU A 26 14.074 -0.020 -0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.670 1.957 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.034 2.318 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 26 11.279 -0.061 0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.337 1.405 -0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.261 2.082 1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.458 2.761 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.453 0.093 -1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.550 1.463 -2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.215 -0.152 -1.904 1.00 0.00 H new ATOM 389 N VAL A 27 15.819 0.687 1.699 1.00 0.00 N ATOM 390 CA VAL A 27 17.194 1.183 2.055 1.00 0.00 C ATOM 391 C VAL A 27 18.100 -0.007 2.408 1.00 0.00 C ATOM 392 O VAL A 27 19.253 -0.037 2.030 1.00 0.00 O ATOM 393 CB VAL A 27 17.084 2.209 3.253 1.00 0.00 C ATOM 394 CG1 VAL A 27 16.406 3.492 2.738 1.00 0.00 C ATOM 395 CG2 VAL A 27 16.194 1.700 4.386 1.00 0.00 C ATOM 0 H VAL A 27 15.362 0.124 2.416 1.00 0.00 H new ATOM 0 HA VAL A 27 17.640 1.699 1.205 1.00 0.00 H new ATOM 0 HB VAL A 27 18.096 2.367 3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.322 4.211 3.553 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.004 3.922 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.411 3.252 2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.155 2.445 5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.188 1.522 4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.603 0.770 4.780 1.00 0.00 H new ATOM 405 N LYS A 28 17.576 -0.967 3.129 1.00 0.00 N ATOM 406 CA LYS A 28 18.417 -2.161 3.497 1.00 0.00 C ATOM 407 C LYS A 28 17.762 -3.582 3.448 1.00 0.00 C ATOM 408 O LYS A 28 18.181 -4.474 4.161 1.00 0.00 O ATOM 409 CB LYS A 28 19.005 -1.810 4.910 1.00 0.00 C ATOM 410 CG LYS A 28 17.954 -1.646 6.047 1.00 0.00 C ATOM 411 CD LYS A 28 17.476 -3.049 6.522 1.00 0.00 C ATOM 412 CE LYS A 28 16.931 -2.977 7.926 1.00 0.00 C ATOM 413 NZ LYS A 28 16.467 -4.345 8.268 1.00 0.00 N ATOM 0 H LYS A 28 16.617 -0.982 3.477 1.00 0.00 H new ATOM 0 HA LYS A 28 19.168 -2.296 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 28 19.707 -2.592 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 28 19.575 -0.884 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.389 -1.097 6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.105 -1.063 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.707 -3.425 5.847 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.306 -3.754 6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.699 -2.642 8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.110 -2.262 7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.450 -4.323 8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.638 -4.981 7.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.988 -4.691 9.099 1.00 0.00 H new ATOM 427 N GLY A 29 16.755 -3.792 2.633 1.00 0.00 N ATOM 428 CA GLY A 29 16.095 -5.169 2.546 1.00 0.00 C ATOM 429 C GLY A 29 14.761 -5.419 3.275 1.00 0.00 C ATOM 430 O GLY A 29 13.882 -6.071 2.751 1.00 0.00 O ATOM 0 H GLY A 29 16.351 -3.083 2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.936 -5.389 1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 29 16.813 -5.899 2.919 1.00 0.00 H new ATOM 434 N ARG A 30 14.686 -4.864 4.452 1.00 0.00 N ATOM 435 CA ARG A 30 13.523 -4.940 5.403 1.00 0.00 C ATOM 436 C ARG A 30 14.051 -4.757 6.859 1.00 0.00 C ATOM 437 O ARG A 30 14.488 -5.685 7.507 1.00 0.00 O ATOM 438 CB ARG A 30 12.759 -6.349 5.298 1.00 0.00 C ATOM 439 CG ARG A 30 11.328 -6.171 4.646 1.00 0.00 C ATOM 440 CD ARG A 30 10.093 -6.467 5.599 1.00 0.00 C ATOM 441 NE ARG A 30 10.034 -5.516 6.781 1.00 0.00 N ATOM 442 CZ ARG A 30 11.062 -4.936 7.208 1.00 0.00 C ATOM 443 NH1 ARG A 30 11.788 -5.569 7.992 1.00 0.00 N ATOM 444 NH2 ARG A 30 11.315 -3.782 6.835 1.00 0.00 N ATOM 445 OXT ARG A 30 14.015 -3.651 7.351 1.00 0.00 O ATOM 0 H ARG A 30 15.455 -4.309 4.829 1.00 0.00 H new ATOM 0 HA ARG A 30 12.817 -4.152 5.141 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.350 -7.044 4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.658 -6.787 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.242 -5.149 4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.260 -6.829 3.779 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.169 -6.389 5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.156 -7.492 5.964 1.00 0.00 H new ATOM 0 HE ARG A 30 9.139 -5.345 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.538 -6.520 8.263 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.634 -5.138 8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.689 -3.308 6.184 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.149 -3.306 7.179 1.00 0.00 H new TER 459 ARG A 30