USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 1 HIS N :NH3+ 146:sc= 0.00109 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.573 X(o=-0.57,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -21.019 13.904 -0.255 1.00 0.00 N ATOM 2 CA HIS A 1 -21.323 13.138 -1.502 1.00 0.00 C ATOM 3 C HIS A 1 -20.098 13.123 -2.424 1.00 0.00 C ATOM 4 O HIS A 1 -19.469 14.141 -2.643 1.00 0.00 O ATOM 5 CB HIS A 1 -22.487 13.883 -2.165 1.00 0.00 C ATOM 6 CG HIS A 1 -23.790 13.396 -1.591 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.557 14.172 -0.736 1.00 0.00 N ATOM 8 CD2 HIS A 1 -24.473 12.214 -1.738 1.00 0.00 C ATOM 9 CE1 HIS A 1 -25.646 13.455 -0.405 1.00 0.00 C ATOM 10 NE2 HIS A 1 -25.644 12.253 -0.988 1.00 0.00 N ATOM 0 H1 HIS A 1 -21.876 14.398 0.066 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.699 13.248 0.486 1.00 0.00 H new ATOM 0 H3 HIS A 1 -20.270 14.599 -0.449 1.00 0.00 H new ATOM 0 HA HIS A 1 -21.578 12.099 -1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -22.385 14.956 -2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -22.469 13.721 -3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -24.150 11.380 -2.344 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -26.427 13.808 0.252 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -26.349 11.521 -0.902 1.00 0.00 H new ATOM 17 N SER A 2 -19.759 11.971 -2.960 1.00 0.00 N ATOM 18 CA SER A 2 -18.572 11.861 -3.874 1.00 0.00 C ATOM 19 C SER A 2 -17.308 12.427 -3.204 1.00 0.00 C ATOM 20 O SER A 2 -16.499 13.080 -3.838 1.00 0.00 O ATOM 21 CB SER A 2 -18.940 12.677 -5.119 1.00 0.00 C ATOM 22 OG SER A 2 -20.146 12.171 -5.675 1.00 0.00 O ATOM 0 H SER A 2 -20.258 11.095 -2.802 1.00 0.00 H new ATOM 0 HA SER A 2 -18.350 10.823 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.061 13.728 -4.856 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.137 12.622 -5.854 1.00 0.00 H new ATOM 0 HG SER A 2 -20.384 12.692 -6.470 1.00 0.00 H new ATOM 28 N VAL A 3 -17.131 12.177 -1.928 1.00 0.00 N ATOM 29 CA VAL A 3 -15.921 12.695 -1.216 1.00 0.00 C ATOM 30 C VAL A 3 -15.046 11.534 -0.709 1.00 0.00 C ATOM 31 O VAL A 3 -14.262 11.690 0.208 1.00 0.00 O ATOM 32 CB VAL A 3 -16.480 13.526 -0.052 1.00 0.00 C ATOM 33 CG1 VAL A 3 -16.997 12.605 1.060 1.00 0.00 C ATOM 34 CG2 VAL A 3 -15.379 14.435 0.507 1.00 0.00 C ATOM 0 H VAL A 3 -17.773 11.636 -1.349 1.00 0.00 H new ATOM 0 HA VAL A 3 -15.279 13.289 -1.866 1.00 0.00 H new ATOM 0 HB VAL A 3 -17.306 14.135 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.390 13.208 1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.789 11.968 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.180 11.984 1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -15.778 15.024 1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.550 13.825 0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.026 15.104 -0.278 1.00 0.00 H new ATOM 44 N SER A 4 -15.172 10.374 -1.307 1.00 0.00 N ATOM 45 CA SER A 4 -14.348 9.203 -0.871 1.00 0.00 C ATOM 46 C SER A 4 -13.227 8.914 -1.876 1.00 0.00 C ATOM 47 O SER A 4 -12.319 8.153 -1.599 1.00 0.00 O ATOM 48 CB SER A 4 -15.327 8.030 -0.814 1.00 0.00 C ATOM 49 OG SER A 4 -14.654 6.878 -0.322 1.00 0.00 O ATOM 0 H SER A 4 -15.811 10.187 -2.080 1.00 0.00 H new ATOM 0 HA SER A 4 -13.863 9.386 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.170 8.276 -0.168 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.733 7.832 -1.806 1.00 0.00 H new ATOM 0 HG SER A 4 -15.280 6.125 -0.283 1.00 0.00 H new ATOM 55 N HIS A 5 -13.280 9.513 -3.036 1.00 0.00 N ATOM 56 CA HIS A 5 -12.217 9.273 -4.062 1.00 0.00 C ATOM 57 C HIS A 5 -11.078 10.296 -3.922 1.00 0.00 C ATOM 58 O HIS A 5 -10.475 10.698 -4.899 1.00 0.00 O ATOM 59 CB HIS A 5 -12.929 9.441 -5.407 1.00 0.00 C ATOM 60 CG HIS A 5 -12.473 8.367 -6.355 1.00 0.00 C ATOM 61 ND1 HIS A 5 -11.282 8.457 -7.057 1.00 0.00 N ATOM 62 CD2 HIS A 5 -13.039 7.173 -6.729 1.00 0.00 C ATOM 63 CE1 HIS A 5 -11.169 7.347 -7.811 1.00 0.00 C ATOM 64 NE2 HIS A 5 -12.214 6.531 -7.647 1.00 0.00 N ATOM 0 H HIS A 5 -14.015 10.161 -3.320 1.00 0.00 H new ATOM 0 HA HIS A 5 -11.760 8.289 -3.955 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -14.009 9.384 -5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.713 10.425 -5.824 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.981 6.790 -6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.336 7.142 -8.467 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.373 5.630 -8.098 1.00 0.00 H new ATOM 72 N ALA A 6 -10.775 10.715 -2.718 1.00 0.00 N ATOM 73 CA ALA A 6 -9.671 11.708 -2.518 1.00 0.00 C ATOM 74 C ALA A 6 -8.667 11.209 -1.463 1.00 0.00 C ATOM 75 O ALA A 6 -7.960 11.993 -0.857 1.00 0.00 O ATOM 76 CB ALA A 6 -10.374 12.979 -2.035 1.00 0.00 C ATOM 0 H ALA A 6 -11.244 10.413 -1.864 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.099 11.873 -3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.634 13.761 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.085 13.311 -2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.904 12.771 -1.106 1.00 0.00 H new ATOM 82 N ARG A 7 -8.595 9.916 -1.244 1.00 0.00 N ATOM 83 CA ARG A 7 -7.636 9.370 -0.231 1.00 0.00 C ATOM 84 C ARG A 7 -7.260 7.922 -0.577 1.00 0.00 C ATOM 85 O ARG A 7 -8.097 7.160 -1.026 1.00 0.00 O ATOM 86 CB ARG A 7 -8.392 9.412 1.101 1.00 0.00 C ATOM 87 CG ARG A 7 -7.957 10.636 1.910 1.00 0.00 C ATOM 88 CD ARG A 7 -8.431 10.480 3.358 1.00 0.00 C ATOM 89 NE ARG A 7 -8.592 11.872 3.869 1.00 0.00 N ATOM 90 CZ ARG A 7 -7.563 12.518 4.351 1.00 0.00 C ATOM 91 NH1 ARG A 7 -7.070 12.186 5.517 1.00 0.00 N ATOM 92 NH2 ARG A 7 -7.030 13.499 3.667 1.00 0.00 N ATOM 0 H ARG A 7 -9.160 9.215 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.710 9.944 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.466 9.449 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.197 8.502 1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.872 10.740 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.376 11.543 1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.371 9.931 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.706 9.924 3.952 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.507 12.321 3.842 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.489 11.423 6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.267 12.690 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.418 13.758 2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.227 14.004 4.041 1.00 0.00 H new ATOM 106 N PRO A 8 -6.011 7.582 -0.351 1.00 0.00 N ATOM 107 CA PRO A 8 -5.533 6.203 -0.639 1.00 0.00 C ATOM 108 C PRO A 8 -6.062 5.228 0.424 1.00 0.00 C ATOM 109 O PRO A 8 -5.379 4.898 1.378 1.00 0.00 O ATOM 110 CB PRO A 8 -4.011 6.328 -0.569 1.00 0.00 C ATOM 111 CG PRO A 8 -3.757 7.508 0.316 1.00 0.00 C ATOM 112 CD PRO A 8 -4.939 8.435 0.184 1.00 0.00 C ATOM 0 HA PRO A 8 -5.873 5.817 -1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.560 5.424 -0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.582 6.478 -1.560 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.632 7.191 1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.837 8.015 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.216 8.866 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.720 9.266 -0.486 1.00 0.00 H new ATOM 120 N ARG A 9 -7.284 4.777 0.272 1.00 0.00 N ATOM 121 CA ARG A 9 -7.869 3.839 1.279 1.00 0.00 C ATOM 122 C ARG A 9 -8.610 2.673 0.608 1.00 0.00 C ATOM 123 O ARG A 9 -9.221 1.872 1.288 1.00 0.00 O ATOM 124 CB ARG A 9 -8.846 4.694 2.086 1.00 0.00 C ATOM 125 CG ARG A 9 -8.192 5.110 3.402 1.00 0.00 C ATOM 126 CD ARG A 9 -8.232 6.635 3.541 1.00 0.00 C ATOM 127 NE ARG A 9 -6.811 7.040 3.747 1.00 0.00 N ATOM 128 CZ ARG A 9 -6.454 7.651 4.848 1.00 0.00 C ATOM 129 NH1 ARG A 9 -6.756 7.132 6.010 1.00 0.00 N ATOM 130 NH2 ARG A 9 -5.801 8.782 4.785 1.00 0.00 N ATOM 0 H ARG A 9 -7.900 5.018 -0.505 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.094 3.386 1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.131 5.577 1.514 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.760 4.133 2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.712 4.645 4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.160 4.760 3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.650 7.102 2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.855 6.939 4.382 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.116 6.840 3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.269 6.252 6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.478 7.607 6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.570 9.188 3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.523 9.259 5.643 1.00 0.00 H new ATOM 144 N TRP A 10 -8.538 2.541 -0.700 1.00 0.00 N ATOM 145 CA TRP A 10 -9.212 1.379 -1.368 1.00 0.00 C ATOM 146 C TRP A 10 -8.502 0.120 -0.878 1.00 0.00 C ATOM 147 O TRP A 10 -7.508 -0.300 -1.443 1.00 0.00 O ATOM 148 CB TRP A 10 -9.005 1.591 -2.874 1.00 0.00 C ATOM 149 CG TRP A 10 -9.676 0.491 -3.634 1.00 0.00 C ATOM 150 CD1 TRP A 10 -9.035 -0.521 -4.262 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.100 0.273 -3.855 1.00 0.00 C ATOM 152 NE1 TRP A 10 -9.973 -1.347 -4.854 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.260 -0.899 -4.633 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.256 0.971 -3.462 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -12.522 -1.362 -5.006 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.529 0.508 -3.836 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.661 -0.656 -4.606 1.00 0.00 C ATOM 0 H TRP A 10 -8.048 3.180 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.276 1.290 -1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.413 2.556 -3.175 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -7.940 1.609 -3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.965 -0.661 -4.296 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.742 -2.185 -5.388 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.165 1.869 -2.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.619 -2.259 -5.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.410 1.052 -3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.642 -1.007 -4.890 1.00 0.00 H new ATOM 168 N PHE A 11 -8.949 -0.428 0.234 1.00 0.00 N ATOM 169 CA PHE A 11 -8.237 -1.593 0.833 1.00 0.00 C ATOM 170 C PHE A 11 -6.792 -1.141 1.111 1.00 0.00 C ATOM 171 O PHE A 11 -5.871 -1.936 1.136 1.00 0.00 O ATOM 172 CB PHE A 11 -8.282 -2.706 -0.224 1.00 0.00 C ATOM 173 CG PHE A 11 -8.779 -3.984 0.408 1.00 0.00 C ATOM 174 CD1 PHE A 11 -7.898 -4.800 1.127 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.124 -4.354 0.274 1.00 0.00 C ATOM 176 CE1 PHE A 11 -8.360 -5.984 1.712 1.00 0.00 C ATOM 177 CE2 PHE A 11 -10.585 -5.539 0.858 1.00 0.00 C ATOM 178 CZ PHE A 11 -9.703 -6.354 1.578 1.00 0.00 C ATOM 0 H PHE A 11 -9.774 -0.115 0.746 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.679 -1.951 1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.937 -2.416 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.289 -2.860 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.861 -4.516 1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.805 -3.725 -0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.680 -6.613 2.267 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.621 -5.825 0.753 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.059 -7.268 2.030 1.00 0.00 H new ATOM 188 N TRP A 12 -6.610 0.165 1.284 1.00 0.00 N ATOM 189 CA TRP A 12 -5.257 0.755 1.513 1.00 0.00 C ATOM 190 C TRP A 12 -4.258 0.144 0.527 1.00 0.00 C ATOM 191 O TRP A 12 -3.116 -0.120 0.850 1.00 0.00 O ATOM 192 CB TRP A 12 -4.914 0.443 2.965 1.00 0.00 C ATOM 193 CG TRP A 12 -5.523 1.488 3.847 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.100 2.770 3.938 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.659 1.367 4.752 1.00 0.00 C ATOM 196 NE1 TRP A 12 -5.898 3.441 4.846 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.873 2.619 5.375 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.512 0.302 5.091 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.900 2.808 6.302 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.546 0.489 6.023 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.739 1.740 6.626 1.00 0.00 C ATOM 0 H TRP A 12 -7.367 0.848 1.273 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.227 1.832 1.346 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.289 -0.544 3.236 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.833 0.421 3.100 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.274 3.199 3.391 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.781 4.423 5.095 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.371 -0.665 4.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.044 3.773 6.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.196 -0.335 6.277 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.537 1.878 7.341 1.00 0.00 H new ATOM 212 N PHE A 13 -4.706 -0.070 -0.687 1.00 0.00 N ATOM 213 CA PHE A 13 -3.834 -0.657 -1.741 1.00 0.00 C ATOM 214 C PHE A 13 -2.720 0.323 -2.096 1.00 0.00 C ATOM 215 O PHE A 13 -1.551 0.019 -1.965 1.00 0.00 O ATOM 216 CB PHE A 13 -4.772 -0.889 -2.931 1.00 0.00 C ATOM 217 CG PHE A 13 -4.016 -1.574 -4.045 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.689 -2.931 -3.938 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.642 -0.851 -5.185 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.989 -3.566 -4.970 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.942 -1.486 -6.218 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.615 -2.843 -6.110 1.00 0.00 C ATOM 0 H PHE A 13 -5.656 0.143 -0.992 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.347 -1.580 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.621 -1.500 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.174 0.062 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.977 -3.488 -3.059 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.894 0.196 -5.267 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.737 -4.613 -4.888 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.654 -0.929 -7.098 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.074 -3.333 -6.906 1.00 0.00 H new ATOM 232 N SER A 14 -3.081 1.503 -2.521 1.00 0.00 N ATOM 233 CA SER A 14 -2.048 2.530 -2.862 1.00 0.00 C ATOM 234 C SER A 14 -1.205 2.823 -1.623 1.00 0.00 C ATOM 235 O SER A 14 -0.014 3.054 -1.709 1.00 0.00 O ATOM 236 CB SER A 14 -2.828 3.770 -3.298 1.00 0.00 C ATOM 237 OG SER A 14 -3.441 3.517 -4.556 1.00 0.00 O ATOM 0 H SER A 14 -4.047 1.803 -2.648 1.00 0.00 H new ATOM 0 HA SER A 14 -1.371 2.199 -3.649 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.585 4.018 -2.554 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.160 4.628 -3.371 1.00 0.00 H new ATOM 0 HG SER A 14 -3.944 4.309 -4.840 1.00 0.00 H new ATOM 243 N LEU A 15 -1.818 2.773 -0.469 1.00 0.00 N ATOM 244 CA LEU A 15 -1.066 3.002 0.797 1.00 0.00 C ATOM 245 C LEU A 15 -0.048 1.871 0.970 1.00 0.00 C ATOM 246 O LEU A 15 1.103 2.101 1.287 1.00 0.00 O ATOM 247 CB LEU A 15 -2.128 2.964 1.906 1.00 0.00 C ATOM 248 CG LEU A 15 -1.683 3.816 3.102 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.458 3.180 3.763 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.333 5.230 2.627 1.00 0.00 C ATOM 0 H LEU A 15 -2.813 2.582 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.520 3.945 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.078 3.334 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.293 1.935 2.226 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.496 3.869 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.146 3.788 4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.710 2.177 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.356 3.120 3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.017 5.832 3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.524 5.179 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.209 5.686 2.165 1.00 0.00 H new ATOM 262 N LEU A 16 -0.466 0.648 0.729 1.00 0.00 N ATOM 263 CA LEU A 16 0.470 -0.512 0.841 1.00 0.00 C ATOM 264 C LEU A 16 1.529 -0.418 -0.257 1.00 0.00 C ATOM 265 O LEU A 16 2.693 -0.698 -0.041 1.00 0.00 O ATOM 266 CB LEU A 16 -0.404 -1.759 0.651 1.00 0.00 C ATOM 267 CG LEU A 16 0.207 -2.941 1.409 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.891 -3.952 1.748 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.267 -3.617 0.536 1.00 0.00 C ATOM 0 H LEU A 16 -1.419 0.406 0.459 1.00 0.00 H new ATOM 0 HA LEU A 16 0.994 -0.538 1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.414 -1.565 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.486 -1.998 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 16 0.669 -2.581 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.457 -4.794 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.647 -3.473 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.352 -4.310 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.701 -4.458 1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.806 -3.976 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.050 -2.899 0.293 1.00 0.00 H new ATOM 281 N LEU A 17 1.126 0.003 -1.425 1.00 0.00 N ATOM 282 CA LEU A 17 2.092 0.158 -2.555 1.00 0.00 C ATOM 283 C LEU A 17 3.133 1.216 -2.185 1.00 0.00 C ATOM 284 O LEU A 17 4.305 1.092 -2.488 1.00 0.00 O ATOM 285 CB LEU A 17 1.247 0.614 -3.751 1.00 0.00 C ATOM 286 CG LEU A 17 1.255 -0.470 -4.833 1.00 0.00 C ATOM 287 CD1 LEU A 17 0.379 -1.645 -4.390 1.00 0.00 C ATOM 288 CD2 LEU A 17 0.704 0.110 -6.138 1.00 0.00 C ATOM 0 H LEU A 17 0.162 0.249 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 17 2.629 -0.763 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.224 0.814 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.643 1.546 -4.154 1.00 0.00 H new ATOM 0 HG LEU A 17 2.276 -0.818 -4.989 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.386 -2.415 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.769 -2.059 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.642 -1.298 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.709 -0.660 -6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.317 0.458 -5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.327 0.946 -6.456 1.00 0.00 H new ATOM 300 N LEU A 18 2.700 2.243 -1.504 1.00 0.00 N ATOM 301 CA LEU A 18 3.639 3.319 -1.066 1.00 0.00 C ATOM 302 C LEU A 18 4.516 2.803 0.078 1.00 0.00 C ATOM 303 O LEU A 18 5.684 3.128 0.175 1.00 0.00 O ATOM 304 CB LEU A 18 2.743 4.470 -0.590 1.00 0.00 C ATOM 305 CG LEU A 18 3.464 5.806 -0.797 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.432 6.924 -0.963 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.346 6.105 0.418 1.00 0.00 C ATOM 0 H LEU A 18 1.728 2.385 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 18 4.308 3.640 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.803 4.464 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.495 4.339 0.463 1.00 0.00 H new ATOM 0 HG LEU A 18 4.084 5.747 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.945 7.874 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.803 6.713 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.811 6.982 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.859 7.055 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.726 6.162 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.082 5.310 0.537 1.00 0.00 H new ATOM 319 N ALA A 19 3.955 1.986 0.933 1.00 0.00 N ATOM 320 CA ALA A 19 4.741 1.418 2.074 1.00 0.00 C ATOM 321 C ALA A 19 5.873 0.530 1.540 1.00 0.00 C ATOM 322 O ALA A 19 6.974 0.539 2.059 1.00 0.00 O ATOM 323 CB ALA A 19 3.739 0.588 2.880 1.00 0.00 C ATOM 0 H ALA A 19 2.981 1.686 0.891 1.00 0.00 H new ATOM 0 HA ALA A 19 5.203 2.194 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.243 0.139 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.933 1.232 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.326 -0.198 2.248 1.00 0.00 H new ATOM 329 N ALA A 20 5.609 -0.226 0.500 1.00 0.00 N ATOM 330 CA ALA A 20 6.668 -1.107 -0.083 1.00 0.00 C ATOM 331 C ALA A 20 7.834 -0.250 -0.595 1.00 0.00 C ATOM 332 O ALA A 20 8.988 -0.588 -0.413 1.00 0.00 O ATOM 333 CB ALA A 20 5.988 -1.840 -1.243 1.00 0.00 C ATOM 0 H ALA A 20 4.705 -0.270 0.030 1.00 0.00 H new ATOM 0 HA ALA A 20 7.077 -1.804 0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.705 -2.507 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.148 -2.422 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.627 -1.113 -1.971 1.00 0.00 H new ATOM 339 N GLY A 21 7.535 0.864 -1.224 1.00 0.00 N ATOM 340 CA GLY A 21 8.617 1.758 -1.738 1.00 0.00 C ATOM 341 C GLY A 21 9.427 2.311 -0.560 1.00 0.00 C ATOM 342 O GLY A 21 10.633 2.441 -0.638 1.00 0.00 O ATOM 0 H GLY A 21 6.585 1.191 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.269 1.205 -2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.184 2.577 -2.312 1.00 0.00 H new ATOM 346 N VAL A 22 8.772 2.629 0.534 1.00 0.00 N ATOM 347 CA VAL A 22 9.504 3.166 1.727 1.00 0.00 C ATOM 348 C VAL A 22 10.480 2.104 2.260 1.00 0.00 C ATOM 349 O VAL A 22 11.596 2.411 2.634 1.00 0.00 O ATOM 350 CB VAL A 22 8.417 3.480 2.767 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.063 3.999 4.056 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.469 4.551 2.216 1.00 0.00 C ATOM 0 H VAL A 22 7.763 2.540 0.652 1.00 0.00 H new ATOM 0 HA VAL A 22 10.092 4.052 1.488 1.00 0.00 H new ATOM 0 HB VAL A 22 7.859 2.569 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.287 4.220 4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.735 3.241 4.457 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.627 4.907 3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.699 4.771 2.956 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.033 5.458 1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.000 4.186 1.302 1.00 0.00 H new ATOM 362 N GLY A 23 10.064 0.858 2.288 1.00 0.00 N ATOM 363 CA GLY A 23 10.960 -0.231 2.784 1.00 0.00 C ATOM 364 C GLY A 23 12.171 -0.363 1.853 1.00 0.00 C ATOM 365 O GLY A 23 13.289 -0.528 2.301 1.00 0.00 O ATOM 0 H GLY A 23 9.139 0.550 1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.291 -0.010 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.415 -1.174 2.825 1.00 0.00 H new ATOM 369 N ILE A 24 11.958 -0.279 0.560 1.00 0.00 N ATOM 370 CA ILE A 24 13.102 -0.387 -0.399 1.00 0.00 C ATOM 371 C ILE A 24 14.027 0.826 -0.239 1.00 0.00 C ATOM 372 O ILE A 24 15.232 0.702 -0.334 1.00 0.00 O ATOM 373 CB ILE A 24 12.467 -0.417 -1.796 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.680 -1.725 -1.983 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.559 -0.323 -2.869 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.616 -2.929 -1.831 1.00 0.00 C ATOM 0 H ILE A 24 11.044 -0.141 0.130 1.00 0.00 H new ATOM 0 HA ILE A 24 13.708 -1.276 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 24 11.790 0.432 -1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.877 -1.784 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.213 -1.740 -2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.101 -0.345 -3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.111 0.609 -2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.243 -1.166 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.049 -3.850 -1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.403 -2.875 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.062 -2.920 -0.837 1.00 0.00 H new ATOM 388 N TYR A 25 13.482 1.994 0.023 1.00 0.00 N ATOM 389 CA TYR A 25 14.356 3.193 0.213 1.00 0.00 C ATOM 390 C TYR A 25 15.228 2.998 1.460 1.00 0.00 C ATOM 391 O TYR A 25 16.319 3.528 1.555 1.00 0.00 O ATOM 392 CB TYR A 25 13.412 4.382 0.391 1.00 0.00 C ATOM 393 CG TYR A 25 14.125 5.643 -0.038 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.968 6.311 0.859 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.946 6.142 -1.334 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.629 7.479 0.461 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.608 7.309 -1.732 1.00 0.00 C ATOM 398 CZ TYR A 25 15.448 7.978 -0.835 1.00 0.00 C ATOM 399 OH TYR A 25 16.100 9.130 -1.228 1.00 0.00 O ATOM 0 H TYR A 25 12.480 2.165 0.112 1.00 0.00 H new ATOM 0 HA TYR A 25 15.024 3.352 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.510 4.239 -0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.099 4.462 1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.108 5.925 1.858 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.297 5.626 -2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.278 7.995 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.470 7.693 -2.732 1.00 0.00 H new ATOM 0 HH TYR A 25 15.866 9.338 -2.157 1.00 0.00 H new ATOM 409 N LEU A 26 14.766 2.212 2.402 1.00 0.00 N ATOM 410 CA LEU A 26 15.581 1.941 3.623 1.00 0.00 C ATOM 411 C LEU A 26 16.662 0.906 3.279 1.00 0.00 C ATOM 412 O LEU A 26 17.698 0.844 3.911 1.00 0.00 O ATOM 413 CB LEU A 26 14.596 1.369 4.653 1.00 0.00 C ATOM 414 CG LEU A 26 14.256 2.429 5.709 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.535 2.897 6.409 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.572 3.627 5.041 1.00 0.00 C ATOM 0 H LEU A 26 13.859 1.747 2.376 1.00 0.00 H new ATOM 0 HA LEU A 26 16.079 2.832 4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.686 1.040 4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.030 0.493 5.134 1.00 0.00 H new ATOM 0 HG LEU A 26 13.582 1.991 6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.286 3.649 7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.016 2.048 6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.215 3.328 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.333 4.377 5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.242 4.061 4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.655 3.297 4.554 1.00 0.00 H new ATOM 428 N LEU A 27 16.419 0.099 2.268 1.00 0.00 N ATOM 429 CA LEU A 27 17.415 -0.934 1.855 1.00 0.00 C ATOM 430 C LEU A 27 17.594 -0.939 0.322 1.00 0.00 C ATOM 431 O LEU A 27 17.414 -1.963 -0.311 1.00 0.00 O ATOM 432 CB LEU A 27 16.800 -2.255 2.324 1.00 0.00 C ATOM 433 CG LEU A 27 17.912 -3.276 2.581 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.390 -3.160 4.030 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.376 -4.689 2.334 1.00 0.00 C ATOM 0 H LEU A 27 15.565 0.116 1.710 1.00 0.00 H new ATOM 0 HA LEU A 27 18.402 -0.753 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.221 -2.096 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.111 -2.635 1.570 1.00 0.00 H new ATOM 0 HG LEU A 27 18.746 -3.079 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.181 -3.887 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.773 -2.155 4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.556 -3.355 4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.168 -5.416 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.541 -4.884 3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.037 -4.774 1.302 1.00 0.00 H new ATOM 447 N PRO A 28 17.939 0.203 -0.235 1.00 0.00 N ATOM 448 CA PRO A 28 18.135 0.311 -1.697 1.00 0.00 C ATOM 449 C PRO A 28 19.599 0.032 -2.083 1.00 0.00 C ATOM 450 O PRO A 28 19.894 -0.296 -3.216 1.00 0.00 O ATOM 451 CB PRO A 28 17.751 1.761 -1.984 1.00 0.00 C ATOM 452 CG PRO A 28 17.953 2.507 -0.692 1.00 0.00 C ATOM 453 CD PRO A 28 18.175 1.496 0.413 1.00 0.00 C ATOM 0 HA PRO A 28 17.548 -0.409 -2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.371 2.179 -2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.716 1.832 -2.318 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.809 3.177 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.083 3.126 -0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.185 1.561 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.489 1.657 1.244 1.00 0.00 H new ATOM 461 N ASN A 29 20.511 0.155 -1.149 1.00 0.00 N ATOM 462 CA ASN A 29 21.953 -0.110 -1.458 1.00 0.00 C ATOM 463 C ASN A 29 22.401 -1.460 -0.868 1.00 0.00 C ATOM 464 O ASN A 29 23.566 -1.808 -0.924 1.00 0.00 O ATOM 465 CB ASN A 29 22.727 1.052 -0.815 1.00 0.00 C ATOM 466 CG ASN A 29 22.560 1.021 0.710 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.238 0.279 1.392 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.681 1.804 1.276 1.00 0.00 N ATOM 0 H ASN A 29 20.320 0.428 -0.185 1.00 0.00 H new ATOM 0 HA ASN A 29 22.132 -0.170 -2.532 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.784 0.982 -1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.365 2.002 -1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.565 1.792 2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.111 2.428 0.705 1.00 0.00 H new ATOM 475 N ARG A 30 21.489 -2.219 -0.305 1.00 0.00 N ATOM 476 CA ARG A 30 21.861 -3.542 0.285 1.00 0.00 C ATOM 477 C ARG A 30 20.721 -4.554 0.098 1.00 0.00 C ATOM 478 O ARG A 30 19.583 -4.129 -0.044 1.00 0.00 O ATOM 479 CB ARG A 30 22.097 -3.264 1.773 1.00 0.00 C ATOM 480 CG ARG A 30 23.590 -3.388 2.091 1.00 0.00 C ATOM 481 CD ARG A 30 23.953 -4.863 2.284 1.00 0.00 C ATOM 482 NE ARG A 30 25.445 -4.905 2.232 1.00 0.00 N ATOM 483 CZ ARG A 30 26.123 -5.337 3.261 1.00 0.00 C ATOM 484 NH1 ARG A 30 26.415 -4.520 4.239 1.00 0.00 N ATOM 485 NH2 ARG A 30 26.509 -6.586 3.312 1.00 0.00 N ATOM 486 OXT ARG A 30 21.005 -5.739 0.102 1.00 0.00 O ATOM 0 H ARG A 30 20.501 -1.977 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 30 22.742 -3.970 -0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.743 -2.265 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.527 -3.968 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 30 24.181 -2.960 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 30 23.828 -2.823 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 30 23.581 -5.239 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.513 -5.483 1.503 1.00 0.00 H new ATOM 0 HE ARG A 30 25.935 -4.596 1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 30 26.113 -3.547 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 30 26.945 -4.856 5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 30 26.280 -7.222 2.548 1.00 0.00 H new ATOM 0 HH22 ARG A 30 27.039 -6.924 4.116 1.00 0.00 H new TER 500 ARG A 30