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 13 TYR OH : rot -40:sc= 1.07 USER MOD Set 1.2: A 17 GLN : amide:sc= 0.924 K(o=2,f=-0.55) USER MOD Single : A 1 HIS : no HE2:sc= -1.38 K(o=-1.4,f=-2.4) USER MOD Single : A 1 HIS N :NH3+ -158:sc= -1.54! (180deg=-2.49!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.515 USER MOD Single : A 7 THR OG1 : rot 128:sc= 0.485 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0707 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 0.288 (180deg=-0.124!) USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= -2.2! (180deg=-5.73!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -16.871 0.149 3.607 1.00 0.00 N ATOM 2 CA HIS A 1 -18.288 -0.312 3.464 1.00 0.00 C ATOM 3 C HIS A 1 -18.768 -1.453 4.426 1.00 0.00 C ATOM 4 O HIS A 1 -19.863 -1.358 4.938 1.00 0.00 O ATOM 5 CB HIS A 1 -18.541 -0.805 2.013 1.00 0.00 C ATOM 6 CG HIS A 1 -17.957 0.121 0.963 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.089 1.398 0.915 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.196 -0.186 -0.142 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.468 1.861 -0.127 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.899 0.906 -0.811 1.00 0.00 N ATOM 0 H1 HIS A 1 -16.776 1.108 3.215 1.00 0.00 H new ATOM 0 H2 HIS A 1 -16.609 0.160 4.613 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.241 -0.499 3.092 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.862 0.574 3.735 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.111 -1.799 1.893 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -19.614 -0.900 1.849 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -18.603 1.962 1.592 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.887 -1.183 -0.420 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.427 2.907 -0.395 1.00 0.00 H new ATOM 20 N ALA A 2 -18.014 -2.499 4.657 1.00 0.00 N ATOM 21 CA ALA A 2 -18.444 -3.621 5.590 1.00 0.00 C ATOM 22 C ALA A 2 -19.062 -3.075 6.924 1.00 0.00 C ATOM 23 O ALA A 2 -20.050 -3.531 7.463 1.00 0.00 O ATOM 24 CB ALA A 2 -17.167 -4.469 5.818 1.00 0.00 C ATOM 0 H ALA A 2 -17.096 -2.637 4.235 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.243 -4.225 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.397 -5.301 6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.812 -4.856 4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.393 -3.847 6.268 1.00 0.00 H new ATOM 30 N GLU A 3 -18.365 -2.077 7.356 1.00 0.00 N ATOM 31 CA GLU A 3 -18.595 -1.250 8.589 1.00 0.00 C ATOM 32 C GLU A 3 -19.496 -0.001 8.372 1.00 0.00 C ATOM 33 O GLU A 3 -19.551 0.925 9.163 1.00 0.00 O ATOM 34 CB GLU A 3 -17.169 -0.853 9.118 1.00 0.00 C ATOM 35 CG GLU A 3 -16.104 -0.350 8.016 1.00 0.00 C ATOM 36 CD GLU A 3 -16.502 -0.301 6.551 1.00 0.00 C ATOM 37 OE1 GLU A 3 -17.252 0.544 6.104 1.00 0.00 O ATOM 38 OE2 GLU A 3 -16.026 -1.180 5.862 1.00 0.00 O ATOM 0 H GLU A 3 -17.542 -1.758 6.844 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.155 -1.838 9.316 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.289 -0.064 9.861 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.745 -1.715 9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.790 0.654 8.302 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.227 -0.993 8.094 1.00 0.00 H new ATOM 45 N GLY A 4 -20.201 -0.021 7.280 1.00 0.00 N ATOM 46 CA GLY A 4 -21.138 1.095 6.898 1.00 0.00 C ATOM 47 C GLY A 4 -20.684 1.947 5.720 1.00 0.00 C ATOM 48 O GLY A 4 -21.312 1.962 4.683 1.00 0.00 O ATOM 0 H GLY A 4 -20.173 -0.787 6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.112 0.666 6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.277 1.744 7.763 1.00 0.00 H new ATOM 52 N THR A 5 -19.597 2.642 5.875 1.00 0.00 N ATOM 53 CA THR A 5 -19.091 3.522 4.744 1.00 0.00 C ATOM 54 C THR A 5 -17.643 3.243 4.292 1.00 0.00 C ATOM 55 O THR A 5 -17.465 2.685 3.225 1.00 0.00 O ATOM 56 CB THR A 5 -19.229 5.016 5.180 1.00 0.00 C ATOM 57 OG1 THR A 5 -18.476 5.112 6.370 1.00 0.00 O ATOM 58 CG2 THR A 5 -20.613 5.329 5.715 1.00 0.00 C ATOM 0 H THR A 5 -19.028 2.652 6.721 1.00 0.00 H new ATOM 0 HA THR A 5 -19.707 3.289 3.875 1.00 0.00 H new ATOM 0 HB THR A 5 -18.960 5.646 4.332 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.514 6.031 6.708 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.662 6.378 6.006 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.355 5.132 4.942 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.818 4.702 6.583 1.00 0.00 H new ATOM 66 N PHE A 6 -16.704 3.631 5.106 1.00 0.00 N ATOM 67 CA PHE A 6 -15.197 3.510 4.960 1.00 0.00 C ATOM 68 C PHE A 6 -14.589 2.804 3.695 1.00 0.00 C ATOM 69 O PHE A 6 -15.017 1.746 3.261 1.00 0.00 O ATOM 70 CB PHE A 6 -14.757 2.832 6.291 1.00 0.00 C ATOM 71 CG PHE A 6 -15.383 3.632 7.454 1.00 0.00 C ATOM 72 CD1 PHE A 6 -14.856 4.841 7.847 1.00 0.00 C ATOM 73 CD2 PHE A 6 -16.498 3.153 8.113 1.00 0.00 C ATOM 74 CE1 PHE A 6 -15.432 5.558 8.876 1.00 0.00 C ATOM 75 CE2 PHE A 6 -17.079 3.862 9.140 1.00 0.00 C ATOM 76 CZ PHE A 6 -16.544 5.070 9.525 1.00 0.00 C ATOM 0 H PHE A 6 -16.947 4.088 5.985 1.00 0.00 H new ATOM 0 HA PHE A 6 -14.797 4.508 4.779 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.088 1.794 6.319 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.670 2.823 6.375 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.983 5.232 7.345 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.922 2.205 7.817 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.009 6.506 9.173 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -17.952 3.471 9.642 1.00 0.00 H new ATOM 0 HZ PHE A 6 -16.993 5.631 10.331 1.00 0.00 H new ATOM 86 N THR A 7 -13.580 3.417 3.134 1.00 0.00 N ATOM 87 CA THR A 7 -12.869 2.882 1.899 1.00 0.00 C ATOM 88 C THR A 7 -11.332 2.894 2.030 1.00 0.00 C ATOM 89 O THR A 7 -10.729 1.871 2.293 1.00 0.00 O ATOM 90 CB THR A 7 -13.277 3.728 0.649 1.00 0.00 C ATOM 91 OG1 THR A 7 -12.961 5.078 0.958 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.774 3.813 0.483 1.00 0.00 C ATOM 0 H THR A 7 -13.196 4.296 3.481 1.00 0.00 H new ATOM 0 HA THR A 7 -13.179 1.843 1.787 1.00 0.00 H new ATOM 0 HB THR A 7 -12.790 3.283 -0.219 1.00 0.00 H new ATOM 0 HG1 THR A 7 -12.413 5.458 0.240 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.009 4.410 -0.398 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.184 2.810 0.362 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.212 4.280 1.365 1.00 0.00 H new ATOM 100 N SER A 8 -10.706 4.031 1.845 1.00 0.00 N ATOM 101 CA SER A 8 -9.191 4.177 1.956 1.00 0.00 C ATOM 102 C SER A 8 -8.648 3.368 3.143 1.00 0.00 C ATOM 103 O SER A 8 -7.588 2.771 3.148 1.00 0.00 O ATOM 104 CB SER A 8 -8.830 5.665 2.141 1.00 0.00 C ATOM 105 OG SER A 8 -9.568 6.154 3.262 1.00 0.00 O ATOM 0 H SER A 8 -11.186 4.901 1.613 1.00 0.00 H new ATOM 0 HA SER A 8 -8.739 3.795 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.759 5.781 2.308 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.076 6.233 1.244 1.00 0.00 H new ATOM 0 HG SER A 8 -9.357 7.100 3.405 1.00 0.00 H new ATOM 111 N ASP A 9 -9.481 3.423 4.126 1.00 0.00 N ATOM 112 CA ASP A 9 -9.375 2.788 5.459 1.00 0.00 C ATOM 113 C ASP A 9 -8.668 1.409 5.315 1.00 0.00 C ATOM 114 O ASP A 9 -7.682 1.101 5.960 1.00 0.00 O ATOM 115 CB ASP A 9 -10.863 2.754 5.933 1.00 0.00 C ATOM 116 CG ASP A 9 -11.494 4.138 5.897 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.779 4.590 4.799 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.646 4.660 6.972 1.00 0.00 O ATOM 0 H ASP A 9 -10.346 3.957 4.040 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.763 3.302 6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.433 2.077 5.297 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.914 2.357 6.947 1.00 0.00 H new ATOM 123 N VAL A 10 -9.211 0.614 4.434 1.00 0.00 N ATOM 124 CA VAL A 10 -8.668 -0.763 4.147 1.00 0.00 C ATOM 125 C VAL A 10 -7.132 -0.690 3.983 1.00 0.00 C ATOM 126 O VAL A 10 -6.360 -1.401 4.598 1.00 0.00 O ATOM 127 CB VAL A 10 -9.367 -1.266 2.862 1.00 0.00 C ATOM 128 CG1 VAL A 10 -8.841 -2.666 2.491 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.874 -1.415 3.129 1.00 0.00 C ATOM 0 H VAL A 10 -10.032 0.861 3.881 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.866 -1.458 4.963 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.171 -0.553 2.061 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.338 -3.013 1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.766 -2.617 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.047 -3.360 3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.370 -1.769 2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.032 -2.132 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.290 -0.449 3.416 1.00 0.00 H new ATOM 139 N SER A 11 -6.732 0.218 3.136 1.00 0.00 N ATOM 140 CA SER A 11 -5.265 0.432 2.852 1.00 0.00 C ATOM 141 C SER A 11 -4.613 0.995 4.116 1.00 0.00 C ATOM 142 O SER A 11 -3.564 0.533 4.518 1.00 0.00 O ATOM 143 CB SER A 11 -5.086 1.427 1.708 1.00 0.00 C ATOM 144 OG SER A 11 -3.671 1.590 1.587 1.00 0.00 O ATOM 0 H SER A 11 -7.359 0.833 2.617 1.00 0.00 H new ATOM 0 HA SER A 11 -4.804 -0.513 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.522 1.049 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.577 2.375 1.928 1.00 0.00 H new ATOM 0 HG SER A 11 -3.475 2.221 0.863 1.00 0.00 H new ATOM 150 N SER A 12 -5.253 1.985 4.690 1.00 0.00 N ATOM 151 CA SER A 12 -4.734 2.637 5.962 1.00 0.00 C ATOM 152 C SER A 12 -4.274 1.512 6.914 1.00 0.00 C ATOM 153 O SER A 12 -3.172 1.493 7.422 1.00 0.00 O ATOM 154 CB SER A 12 -5.866 3.459 6.612 1.00 0.00 C ATOM 155 OG SER A 12 -5.207 4.062 7.722 1.00 0.00 O ATOM 0 H SER A 12 -6.124 2.382 4.337 1.00 0.00 H new ATOM 0 HA SER A 12 -3.901 3.306 5.746 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.272 4.203 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.697 2.828 6.927 1.00 0.00 H new ATOM 0 HG SER A 12 -5.843 4.620 8.217 1.00 0.00 H new ATOM 161 N TYR A 13 -5.163 0.575 7.116 1.00 0.00 N ATOM 162 CA TYR A 13 -4.876 -0.601 8.000 1.00 0.00 C ATOM 163 C TYR A 13 -3.731 -1.438 7.363 1.00 0.00 C ATOM 164 O TYR A 13 -2.702 -1.633 7.981 1.00 0.00 O ATOM 165 CB TYR A 13 -6.195 -1.415 8.130 1.00 0.00 C ATOM 166 CG TYR A 13 -5.865 -2.863 8.526 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.207 -3.154 9.704 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.216 -3.900 7.686 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.904 -4.466 10.028 1.00 0.00 C ATOM 170 CE2 TYR A 13 -5.908 -5.206 8.021 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.254 -5.489 9.186 1.00 0.00 C ATOM 172 OH TYR A 13 -4.944 -6.786 9.504 1.00 0.00 O ATOM 0 H TYR A 13 -6.094 0.573 6.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.547 -0.300 8.995 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.843 -0.960 8.879 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.739 -1.400 7.186 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.927 -2.356 10.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.734 -3.691 6.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.388 -4.685 10.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.187 -6.009 7.355 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.048 -6.821 9.900 1.00 0.00 H new ATOM 182 N LEU A 14 -3.959 -1.906 6.157 1.00 0.00 N ATOM 183 CA LEU A 14 -2.944 -2.729 5.402 1.00 0.00 C ATOM 184 C LEU A 14 -1.512 -2.258 5.764 1.00 0.00 C ATOM 185 O LEU A 14 -0.726 -3.006 6.310 1.00 0.00 O ATOM 186 CB LEU A 14 -3.291 -2.556 3.889 1.00 0.00 C ATOM 187 CG LEU A 14 -2.573 -3.594 3.005 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.203 -3.525 1.613 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.098 -3.218 2.815 1.00 0.00 C ATOM 0 H LEU A 14 -4.829 -1.750 5.647 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.976 -3.787 5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.368 -2.648 3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.013 -1.552 3.567 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.658 -4.575 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.718 -4.249 0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.266 -3.754 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.074 -2.523 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.610 -3.964 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.030 -2.241 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.604 -3.181 3.786 1.00 0.00 H new ATOM 201 N GLU A 15 -1.228 -1.020 5.473 1.00 0.00 N ATOM 202 CA GLU A 15 0.130 -0.450 5.783 1.00 0.00 C ATOM 203 C GLU A 15 0.235 -0.223 7.304 1.00 0.00 C ATOM 204 O GLU A 15 1.242 -0.488 7.946 1.00 0.00 O ATOM 205 CB GLU A 15 0.265 0.848 4.952 1.00 0.00 C ATOM 206 CG GLU A 15 0.836 0.405 3.552 1.00 0.00 C ATOM 207 CD GLU A 15 2.276 -0.091 3.673 1.00 0.00 C ATOM 208 OE1 GLU A 15 3.127 0.775 3.743 1.00 0.00 O ATOM 209 OE2 GLU A 15 2.443 -1.296 3.705 1.00 0.00 O ATOM 0 H GLU A 15 -1.876 -0.368 5.031 1.00 0.00 H new ATOM 0 HA GLU A 15 0.950 -1.117 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.700 1.344 4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.934 1.557 5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.211 -0.384 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.795 1.244 2.858 1.00 0.00 H new ATOM 216 N GLY A 16 -0.838 0.285 7.859 1.00 0.00 N ATOM 217 CA GLY A 16 -0.968 0.574 9.345 1.00 0.00 C ATOM 218 C GLY A 16 -0.180 -0.489 10.107 1.00 0.00 C ATOM 219 O GLY A 16 0.539 -0.220 11.048 1.00 0.00 O ATOM 0 H GLY A 16 -1.674 0.526 7.326 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.585 1.568 9.574 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.016 0.559 9.645 1.00 0.00 H new ATOM 223 N GLN A 17 -0.362 -1.688 9.638 1.00 0.00 N ATOM 224 CA GLN A 17 0.306 -2.910 10.194 1.00 0.00 C ATOM 225 C GLN A 17 1.500 -3.437 9.329 1.00 0.00 C ATOM 226 O GLN A 17 2.563 -3.656 9.877 1.00 0.00 O ATOM 227 CB GLN A 17 -0.834 -3.950 10.355 1.00 0.00 C ATOM 228 CG GLN A 17 -0.269 -5.346 10.788 1.00 0.00 C ATOM 229 CD GLN A 17 -1.388 -6.283 11.224 1.00 0.00 C ATOM 230 OE1 GLN A 17 -2.387 -6.481 10.579 1.00 0.00 O ATOM 231 NE2 GLN A 17 -1.303 -6.918 12.338 1.00 0.00 N ATOM 0 H GLN A 17 -0.979 -1.886 8.850 1.00 0.00 H new ATOM 0 HA GLN A 17 0.791 -2.687 11.145 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.549 -3.598 11.098 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.375 -4.049 9.414 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.280 -5.792 9.959 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.440 -5.216 11.606 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.484 -6.796 12.933 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.055 -7.544 12.627 1.00 0.00 H new ATOM 240 N ALA A 18 1.342 -3.616 8.047 1.00 0.00 N ATOM 241 CA ALA A 18 2.451 -4.125 7.165 1.00 0.00 C ATOM 242 C ALA A 18 3.614 -3.127 6.894 1.00 0.00 C ATOM 243 O ALA A 18 4.772 -3.487 7.007 1.00 0.00 O ATOM 244 CB ALA A 18 1.779 -4.564 5.844 1.00 0.00 C ATOM 0 H ALA A 18 0.470 -3.428 7.553 1.00 0.00 H new ATOM 0 HA ALA A 18 2.950 -4.943 7.686 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.537 -4.945 5.159 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.049 -5.347 6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.276 -3.710 5.390 1.00 0.00 H new ATOM 250 N ALA A 19 3.267 -1.916 6.542 1.00 0.00 N ATOM 251 CA ALA A 19 4.255 -0.811 6.238 1.00 0.00 C ATOM 252 C ALA A 19 5.668 -1.028 6.813 1.00 0.00 C ATOM 253 O ALA A 19 6.673 -0.896 6.151 1.00 0.00 O ATOM 254 CB ALA A 19 3.640 0.498 6.773 1.00 0.00 C ATOM 0 H ALA A 19 2.294 -1.626 6.446 1.00 0.00 H new ATOM 0 HA ALA A 19 4.413 -0.785 5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.320 1.327 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.688 0.683 6.275 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.476 0.411 7.847 1.00 0.00 H new ATOM 260 N LYS A 20 5.651 -1.352 8.075 1.00 0.00 N ATOM 261 CA LYS A 20 6.860 -1.637 8.927 1.00 0.00 C ATOM 262 C LYS A 20 8.155 -1.982 8.160 1.00 0.00 C ATOM 263 O LYS A 20 9.199 -1.430 8.445 1.00 0.00 O ATOM 264 CB LYS A 20 6.397 -2.769 9.896 1.00 0.00 C ATOM 265 CG LYS A 20 5.774 -2.145 11.173 1.00 0.00 C ATOM 266 CD LYS A 20 4.575 -1.230 10.787 1.00 0.00 C ATOM 267 CE LYS A 20 4.026 -0.535 12.001 1.00 0.00 C ATOM 268 NZ LYS A 20 2.854 0.258 11.527 1.00 0.00 N ATOM 0 H LYS A 20 4.778 -1.439 8.596 1.00 0.00 H new ATOM 0 HA LYS A 20 7.170 -0.733 9.452 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.668 -3.409 9.400 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.244 -3.400 10.165 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.438 -2.933 11.847 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.526 -1.566 11.709 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.896 -0.491 10.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.792 -1.826 10.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.727 -1.256 12.762 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.778 0.112 12.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.744 1.104 12.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.006 0.546 10.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.994 -0.323 11.589 1.00 0.00 H new ATOM 282 N GLU A 21 8.049 -2.874 7.216 1.00 0.00 N ATOM 283 CA GLU A 21 9.267 -3.253 6.424 1.00 0.00 C ATOM 284 C GLU A 21 9.244 -2.557 5.045 1.00 0.00 C ATOM 285 O GLU A 21 10.301 -2.257 4.534 1.00 0.00 O ATOM 286 CB GLU A 21 9.318 -4.825 6.300 1.00 0.00 C ATOM 287 CG GLU A 21 8.899 -5.416 4.897 1.00 0.00 C ATOM 288 CD GLU A 21 9.801 -5.023 3.724 1.00 0.00 C ATOM 289 OE1 GLU A 21 10.999 -5.277 3.695 1.00 0.00 O ATOM 290 OE2 GLU A 21 9.213 -4.445 2.841 1.00 0.00 O ATOM 0 H GLU A 21 7.188 -3.355 6.956 1.00 0.00 H new ATOM 0 HA GLU A 21 10.172 -2.918 6.930 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.332 -5.156 6.525 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.667 -5.252 7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.880 -6.503 4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.882 -5.094 4.675 1.00 0.00 H new ATOM 297 N PHE A 22 8.106 -2.276 4.456 1.00 0.00 N ATOM 298 CA PHE A 22 8.063 -1.597 3.105 1.00 0.00 C ATOM 299 C PHE A 22 8.831 -0.287 3.307 1.00 0.00 C ATOM 300 O PHE A 22 9.634 0.142 2.500 1.00 0.00 O ATOM 301 CB PHE A 22 6.569 -1.385 2.731 1.00 0.00 C ATOM 302 CG PHE A 22 6.483 -0.997 1.250 1.00 0.00 C ATOM 303 CD1 PHE A 22 7.012 -1.827 0.282 1.00 0.00 C ATOM 304 CD2 PHE A 22 5.887 0.180 0.863 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.947 -1.490 -1.051 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.818 0.527 -0.472 1.00 0.00 C ATOM 307 CZ PHE A 22 6.348 -0.307 -1.431 1.00 0.00 C ATOM 0 H PHE A 22 7.190 -2.488 4.852 1.00 0.00 H new ATOM 0 HA PHE A 22 8.512 -2.162 2.288 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.000 -2.296 2.917 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.131 -0.604 3.352 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.483 -2.754 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.469 0.839 1.610 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.364 -2.150 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.348 1.454 -0.764 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.295 -0.036 -2.475 1.00 0.00 H new ATOM 317 N ILE A 23 8.534 0.297 4.433 1.00 0.00 N ATOM 318 CA ILE A 23 9.158 1.581 4.875 1.00 0.00 C ATOM 319 C ILE A 23 10.696 1.473 4.680 1.00 0.00 C ATOM 320 O ILE A 23 11.384 2.377 4.252 1.00 0.00 O ATOM 321 CB ILE A 23 8.758 1.798 6.371 1.00 0.00 C ATOM 322 CG1 ILE A 23 7.248 2.146 6.445 1.00 0.00 C ATOM 323 CG2 ILE A 23 9.572 2.975 6.960 1.00 0.00 C ATOM 324 CD1 ILE A 23 6.764 2.109 7.920 1.00 0.00 C ATOM 0 H ILE A 23 7.855 -0.078 5.095 1.00 0.00 H new ATOM 0 HA ILE A 23 8.815 2.437 4.294 1.00 0.00 H new ATOM 0 HB ILE A 23 8.964 0.890 6.938 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.074 3.135 6.021 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.674 1.438 5.848 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.292 3.125 8.003 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.636 2.748 6.899 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.362 3.882 6.394 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.703 2.355 7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.922 1.111 8.330 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.327 2.835 8.506 1.00 0.00 H new ATOM 336 N ALA A 24 11.173 0.307 5.017 1.00 0.00 N ATOM 337 CA ALA A 24 12.624 -0.018 4.907 1.00 0.00 C ATOM 338 C ALA A 24 12.914 -0.494 3.456 1.00 0.00 C ATOM 339 O ALA A 24 13.962 -0.231 2.911 1.00 0.00 O ATOM 340 CB ALA A 24 12.902 -1.100 5.976 1.00 0.00 C ATOM 0 H ALA A 24 10.600 -0.457 5.375 1.00 0.00 H new ATOM 0 HA ALA A 24 13.280 0.834 5.089 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.955 -1.381 5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.661 -0.706 6.963 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.286 -1.977 5.775 1.00 0.00 H new ATOM 346 N TRP A 25 12.016 -1.192 2.828 1.00 0.00 N ATOM 347 CA TRP A 25 12.213 -1.681 1.425 1.00 0.00 C ATOM 348 C TRP A 25 12.596 -0.456 0.576 1.00 0.00 C ATOM 349 O TRP A 25 13.566 -0.462 -0.157 1.00 0.00 O ATOM 350 CB TRP A 25 10.866 -2.373 1.003 1.00 0.00 C ATOM 351 CG TRP A 25 11.100 -3.568 0.043 1.00 0.00 C ATOM 352 CD1 TRP A 25 10.837 -4.874 0.328 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.624 -3.524 -1.188 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.228 -5.522 -0.751 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.723 -4.795 -1.733 1.00 0.00 C ATOM 356 CE3 TRP A 25 12.032 -2.421 -1.902 1.00 0.00 C ATOM 357 CZ2 TRP A 25 12.247 -4.964 -3.008 1.00 0.00 C ATOM 358 CZ3 TRP A 25 12.556 -2.573 -3.179 1.00 0.00 C ATOM 359 CH2 TRP A 25 12.666 -3.847 -3.737 1.00 0.00 C ATOM 0 H TRP A 25 11.120 -1.456 3.238 1.00 0.00 H new ATOM 0 HA TRP A 25 13.009 -2.415 1.300 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.343 -2.721 1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.219 -1.641 0.519 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.407 -5.284 1.230 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.151 -6.537 -0.823 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.945 -1.436 -1.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.330 -5.953 -3.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.878 -1.707 -3.739 1.00 0.00 H new ATOM 0 HH2 TRP A 25 13.074 -3.970 -4.729 1.00 0.00 H new ATOM 370 N LEU A 26 11.836 0.587 0.714 1.00 0.00 N ATOM 371 CA LEU A 26 12.121 1.834 -0.063 1.00 0.00 C ATOM 372 C LEU A 26 13.275 2.694 0.545 1.00 0.00 C ATOM 373 O LEU A 26 13.420 3.857 0.220 1.00 0.00 O ATOM 374 CB LEU A 26 10.763 2.598 -0.133 1.00 0.00 C ATOM 375 CG LEU A 26 9.865 2.032 -1.264 1.00 0.00 C ATOM 376 CD1 LEU A 26 9.558 0.546 -1.050 1.00 0.00 C ATOM 377 CD2 LEU A 26 8.525 2.741 -1.199 1.00 0.00 C ATOM 0 H LEU A 26 11.026 0.637 1.331 1.00 0.00 H new ATOM 0 HA LEU A 26 12.493 1.595 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.246 2.516 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.947 3.658 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 26 10.388 2.175 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.927 0.184 -1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.490 -0.020 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.039 0.415 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.873 2.360 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.065 2.561 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.673 3.812 -1.337 1.00 0.00 H new ATOM 389 N VAL A 27 14.062 2.083 1.387 1.00 0.00 N ATOM 390 CA VAL A 27 15.235 2.733 2.076 1.00 0.00 C ATOM 391 C VAL A 27 16.482 1.902 1.690 1.00 0.00 C ATOM 392 O VAL A 27 17.477 2.449 1.302 1.00 0.00 O ATOM 393 CB VAL A 27 14.961 2.745 3.634 1.00 0.00 C ATOM 394 CG1 VAL A 27 15.795 1.722 4.452 1.00 0.00 C ATOM 395 CG2 VAL A 27 15.366 4.125 4.160 1.00 0.00 C ATOM 0 H VAL A 27 13.938 1.104 1.644 1.00 0.00 H new ATOM 0 HA VAL A 27 15.392 3.769 1.776 1.00 0.00 H new ATOM 0 HB VAL A 27 13.908 2.491 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.538 1.805 5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.576 0.713 4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.857 1.929 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.190 4.171 5.235 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.423 4.296 3.957 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.773 4.892 3.663 1.00 0.00 H new ATOM 405 N LYS A 28 16.406 0.599 1.798 1.00 0.00 N ATOM 406 CA LYS A 28 17.532 -0.363 1.453 1.00 0.00 C ATOM 407 C LYS A 28 18.685 0.173 0.517 1.00 0.00 C ATOM 408 O LYS A 28 19.839 -0.156 0.713 1.00 0.00 O ATOM 409 CB LYS A 28 16.806 -1.658 0.851 1.00 0.00 C ATOM 410 CG LYS A 28 16.108 -2.446 2.029 1.00 0.00 C ATOM 411 CD LYS A 28 15.130 -3.588 1.514 1.00 0.00 C ATOM 412 CE LYS A 28 14.191 -4.042 2.705 1.00 0.00 C ATOM 413 NZ LYS A 28 12.883 -4.544 2.176 1.00 0.00 N ATOM 0 H LYS A 28 15.565 0.126 2.129 1.00 0.00 H new ATOM 0 HA LYS A 28 18.100 -0.564 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.068 -1.364 0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.531 -2.297 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.873 -2.890 2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.547 -1.745 2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.530 -3.222 0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.705 -4.437 1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.681 -4.825 3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.020 -3.204 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.125 -4.316 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.681 -4.091 1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.933 -5.575 2.047 1.00 0.00 H new ATOM 427 N GLY A 29 18.337 0.967 -0.467 1.00 0.00 N ATOM 428 CA GLY A 29 19.338 1.567 -1.446 1.00 0.00 C ATOM 429 C GLY A 29 19.260 3.099 -1.681 1.00 0.00 C ATOM 430 O GLY A 29 19.855 3.572 -2.628 1.00 0.00 O ATOM 0 H GLY A 29 17.371 1.241 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.342 1.329 -1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.212 1.070 -2.408 1.00 0.00 H new ATOM 434 N ARG A 30 18.543 3.806 -0.854 1.00 0.00 N ATOM 435 CA ARG A 30 18.389 5.297 -0.964 1.00 0.00 C ATOM 436 C ARG A 30 18.047 5.946 0.427 1.00 0.00 C ATOM 437 O ARG A 30 18.900 6.646 0.939 1.00 0.00 O ATOM 438 CB ARG A 30 17.253 5.666 -1.832 1.00 0.00 C ATOM 439 CG ARG A 30 17.120 5.316 -3.288 1.00 0.00 C ATOM 440 CD ARG A 30 16.087 6.358 -3.837 1.00 0.00 C ATOM 441 NE ARG A 30 14.840 6.540 -2.946 1.00 0.00 N ATOM 442 CZ ARG A 30 14.475 5.792 -1.976 1.00 0.00 C ATOM 443 NH1 ARG A 30 13.750 4.824 -2.265 1.00 0.00 N ATOM 444 NH2 ARG A 30 14.804 5.996 -0.779 1.00 0.00 N ATOM 445 OXT ARG A 30 16.927 5.717 0.889 1.00 0.00 O ATOM 0 H ARG A 30 18.033 3.399 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 30 19.340 5.651 -1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.364 5.262 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.179 6.752 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.076 5.392 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 30 16.765 4.294 -3.422 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.584 7.322 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 30 15.767 6.047 -4.832 1.00 0.00 H new ATOM 0 HE ARG A 30 14.244 7.342 -3.153 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.478 4.662 -3.235 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.427 4.192 -1.532 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.393 6.794 -0.541 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.482 5.364 -0.047 1.00 0.00 H new TER 459 ARG A 30