USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 6 HIS : no HD1:sc= -0.195 K(o=-4.4,f=-5.3) USER MOD Set 1.2: A 14 HIS :FLIP no HE2:sc= -0.642 X(o=-4.6,f=-4.4) USER MOD Set 1.3: B 6 HIS : no HD1:sc= -2.64 X(o=-4.4,f=-4.6) USER MOD Set 1.4: B 14 HIS : no HE2:sc= -0.929 K(o=-4.4,f=-5.5) USER MOD Single : A 1 ASP N :NH3+ -125:sc= 0.233 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0136 X(o=-0.014,f=-0.14) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -132:sc=-0.00393 (180deg=-1.18!) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 15 GLN : amide:sc= -0.405 X(o=-0.41,f=-0.00078) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 30.312 16.136 24.817 1.00 0.00 N ATOM 8 CA ASP A 1 29.189 15.205 24.743 1.00 0.00 C ATOM 9 C ASP A 1 27.907 15.946 24.349 1.00 0.00 C ATOM 10 O ASP A 1 27.698 17.094 24.740 1.00 0.00 O ATOM 11 CB ASP A 1 29.021 14.475 26.089 1.00 0.00 C ATOM 12 CG ASP A 1 28.079 13.271 26.024 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.097 12.564 24.991 1.00 0.00 O ATOM 14 OD2 ASP A 1 27.364 13.066 27.028 1.00 0.00 O ATOM 0 H1 ASP A 1 31.082 15.801 24.203 1.00 0.00 H new ATOM 0 H2 ASP A 1 30.003 17.078 24.503 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.652 16.193 25.798 1.00 0.00 H new ATOM 0 HA ASP A 1 29.393 14.460 23.974 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.999 14.141 26.435 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.644 15.180 26.830 1.00 0.00 H new ATOM 19 N ALA A 2 27.039 15.267 23.585 1.00 0.00 N ATOM 20 CA ALA A 2 25.805 15.841 23.056 1.00 0.00 C ATOM 21 C ALA A 2 24.880 14.783 22.463 1.00 0.00 C ATOM 22 O ALA A 2 23.682 14.809 22.734 1.00 0.00 O ATOM 23 CB ALA A 2 26.142 16.854 21.953 1.00 0.00 C ATOM 0 H ALA A 2 27.181 14.293 23.317 1.00 0.00 H new ATOM 0 HA ALA A 2 25.292 16.319 23.890 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.221 17.282 21.558 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.764 17.648 22.366 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.682 16.352 21.150 1.00 0.00 H new ATOM 29 N GLU A 3 25.430 13.905 21.616 1.00 0.00 N ATOM 30 CA GLU A 3 24.677 13.205 20.578 1.00 0.00 C ATOM 31 C GLU A 3 23.873 12.005 21.072 1.00 0.00 C ATOM 32 O GLU A 3 23.068 11.483 20.303 1.00 0.00 O ATOM 33 CB GLU A 3 25.632 12.809 19.451 1.00 0.00 C ATOM 34 CG GLU A 3 26.110 14.057 18.700 1.00 0.00 C ATOM 35 CD GLU A 3 27.199 13.696 17.707 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.911 12.863 16.821 1.00 0.00 O ATOM 37 OE2 GLU A 3 28.307 14.252 17.872 1.00 0.00 O ATOM 0 H GLU A 3 26.420 13.661 21.635 1.00 0.00 H new ATOM 0 HA GLU A 3 23.922 13.901 20.212 1.00 0.00 H new ATOM 0 HB2 GLU A 3 26.488 12.272 19.861 1.00 0.00 H new ATOM 0 HB3 GLU A 3 25.131 12.130 18.761 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.272 14.517 18.177 1.00 0.00 H new ATOM 0 HG3 GLU A 3 26.487 14.794 19.410 1.00 0.00 H new ATOM 44 N PHE A 4 24.020 11.614 22.344 1.00 0.00 N ATOM 45 CA PHE A 4 23.086 10.725 23.025 1.00 0.00 C ATOM 46 C PHE A 4 21.643 11.244 22.907 1.00 0.00 C ATOM 47 O PHE A 4 20.730 10.450 22.689 1.00 0.00 O ATOM 48 CB PHE A 4 23.501 10.607 24.503 1.00 0.00 C ATOM 49 CG PHE A 4 23.475 11.911 25.284 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.582 12.779 25.253 1.00 0.00 C ATOM 51 CD2 PHE A 4 22.319 12.284 25.998 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.527 14.020 25.913 1.00 0.00 C ATOM 53 CE2 PHE A 4 22.259 13.531 26.644 1.00 0.00 C ATOM 54 CZ PHE A 4 23.363 14.399 26.603 1.00 0.00 C ATOM 0 H PHE A 4 24.800 11.912 22.930 1.00 0.00 H new ATOM 0 HA PHE A 4 23.118 9.742 22.555 1.00 0.00 H new ATOM 0 HB2 PHE A 4 22.840 9.893 24.995 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.508 10.193 24.550 1.00 0.00 H new ATOM 0 HD1 PHE A 4 25.477 12.492 24.721 1.00 0.00 H new ATOM 0 HD2 PHE A 4 21.477 11.610 26.049 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.380 14.682 25.889 1.00 0.00 H new ATOM 0 HE2 PHE A 4 21.363 13.822 27.172 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.317 15.356 27.101 1.00 0.00 H new ATOM 64 N GLY A 5 21.454 12.568 23.031 1.00 0.00 N ATOM 65 CA GLY A 5 20.159 13.228 23.088 1.00 0.00 C ATOM 66 C GLY A 5 20.040 14.444 22.170 1.00 0.00 C ATOM 67 O GLY A 5 18.972 15.055 22.159 1.00 0.00 O ATOM 0 H GLY A 5 22.233 13.223 23.096 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.384 12.509 22.823 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.967 13.540 24.114 1.00 0.00 H new ATOM 71 N HIS A 6 21.091 14.797 21.410 1.00 0.00 N ATOM 72 CA HIS A 6 21.020 15.843 20.400 1.00 0.00 C ATOM 73 C HIS A 6 20.350 15.282 19.149 1.00 0.00 C ATOM 74 O HIS A 6 20.990 14.703 18.271 1.00 0.00 O ATOM 75 CB HIS A 6 22.382 16.503 20.137 1.00 0.00 C ATOM 76 CG HIS A 6 22.290 17.610 19.115 1.00 0.00 C ATOM 77 ND1 HIS A 6 21.913 18.932 19.368 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.486 17.452 17.775 1.00 0.00 C ATOM 79 CE1 HIS A 6 21.884 19.526 18.164 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.234 18.667 17.193 1.00 0.00 N ATOM 0 H HIS A 6 22.009 14.359 21.486 1.00 0.00 H new ATOM 0 HA HIS A 6 20.402 16.661 20.770 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.776 16.904 21.071 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.089 15.749 19.791 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.783 16.545 17.270 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.615 20.559 17.998 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.301 18.881 16.198 1.00 0.00 H new ATOM 88 N ASP A 7 19.039 15.522 19.101 1.00 0.00 N ATOM 89 CA ASP A 7 18.172 15.389 17.945 1.00 0.00 C ATOM 90 C ASP A 7 18.436 16.545 16.963 1.00 0.00 C ATOM 91 O ASP A 7 19.470 17.211 17.028 1.00 0.00 O ATOM 92 CB ASP A 7 16.713 15.330 18.454 1.00 0.00 C ATOM 93 CG ASP A 7 16.191 16.630 19.093 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.866 17.159 20.004 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.103 17.077 18.671 1.00 0.00 O ATOM 0 H ASP A 7 18.528 15.835 19.926 1.00 0.00 H new ATOM 0 HA ASP A 7 18.371 14.473 17.389 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.064 15.068 17.619 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.632 14.526 19.185 1.00 0.00 H new ATOM 100 N SER A 8 17.487 16.817 16.062 1.00 0.00 N ATOM 101 CA SER A 8 17.518 17.980 15.175 1.00 0.00 C ATOM 102 C SER A 8 17.016 19.255 15.884 1.00 0.00 C ATOM 103 O SER A 8 16.570 20.199 15.229 1.00 0.00 O ATOM 104 CB SER A 8 16.750 17.660 13.893 1.00 0.00 C ATOM 105 OG SER A 8 15.417 17.317 14.193 1.00 0.00 O ATOM 0 H SER A 8 16.666 16.227 15.928 1.00 0.00 H new ATOM 0 HA SER A 8 18.550 18.196 14.899 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.769 18.521 13.225 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.234 16.838 13.367 1.00 0.00 H new ATOM 0 HG SER A 8 14.936 17.116 13.363 1.00 0.00 H new ATOM 111 N GLY A 9 17.107 19.274 17.223 1.00 0.00 N ATOM 112 CA GLY A 9 16.784 20.387 18.098 1.00 0.00 C ATOM 113 C GLY A 9 17.928 21.400 18.158 1.00 0.00 C ATOM 114 O GLY A 9 18.358 21.772 19.249 1.00 0.00 O ATOM 0 H GLY A 9 17.428 18.459 17.745 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.878 20.879 17.744 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.573 20.014 19.100 1.00 0.00 H new ATOM 118 N PHE A 10 18.414 21.831 16.987 1.00 0.00 N ATOM 119 CA PHE A 10 19.554 22.726 16.815 1.00 0.00 C ATOM 120 C PHE A 10 19.186 24.211 16.636 1.00 0.00 C ATOM 121 O PHE A 10 20.086 25.046 16.697 1.00 0.00 O ATOM 122 CB PHE A 10 20.413 22.225 15.643 1.00 0.00 C ATOM 123 CG PHE A 10 19.695 21.668 14.420 1.00 0.00 C ATOM 124 CD1 PHE A 10 18.758 22.448 13.713 1.00 0.00 C ATOM 125 CD2 PHE A 10 20.004 20.372 13.961 1.00 0.00 C ATOM 126 CE1 PHE A 10 18.138 21.935 12.562 1.00 0.00 C ATOM 127 CE2 PHE A 10 19.385 19.862 12.807 1.00 0.00 C ATOM 128 CZ PHE A 10 18.452 20.643 12.108 1.00 0.00 C ATOM 0 H PHE A 10 18.002 21.550 16.097 1.00 0.00 H new ATOM 0 HA PHE A 10 20.119 22.696 17.747 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.043 23.051 15.313 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.077 21.449 16.023 1.00 0.00 H new ATOM 0 HD1 PHE A 10 18.516 23.443 14.057 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.720 19.768 14.499 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.418 22.535 12.025 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.627 18.869 12.458 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.976 20.251 11.222 1.00 0.00 H new ATOM 138 N GLU A 11 17.903 24.549 16.444 1.00 0.00 N ATOM 139 CA GLU A 11 17.405 25.927 16.366 1.00 0.00 C ATOM 140 C GLU A 11 15.978 25.976 16.908 1.00 0.00 C ATOM 141 O GLU A 11 15.699 26.768 17.803 1.00 0.00 O ATOM 142 CB GLU A 11 17.471 26.449 14.922 1.00 0.00 C ATOM 143 CG GLU A 11 17.018 27.915 14.833 1.00 0.00 C ATOM 144 CD GLU A 11 17.055 28.435 13.397 1.00 0.00 C ATOM 145 OE1 GLU A 11 18.174 28.725 12.920 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.961 28.532 12.796 1.00 0.00 O ATOM 0 H GLU A 11 17.165 23.853 16.336 1.00 0.00 H new ATOM 0 HA GLU A 11 18.036 26.576 16.974 1.00 0.00 H new ATOM 0 HB2 GLU A 11 18.491 26.359 14.547 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.840 25.832 14.282 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.006 28.007 15.227 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.661 28.533 15.460 1.00 0.00 H new ATOM 153 N VAL A 12 15.112 25.060 16.448 1.00 0.00 N ATOM 154 CA VAL A 12 14.039 24.541 17.291 1.00 0.00 C ATOM 155 C VAL A 12 14.702 23.895 18.514 1.00 0.00 C ATOM 156 O VAL A 12 15.772 23.304 18.387 1.00 0.00 O ATOM 157 CB VAL A 12 13.144 23.569 16.483 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.796 22.203 16.212 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.790 23.354 17.173 1.00 0.00 C ATOM 0 H VAL A 12 15.138 24.670 15.506 1.00 0.00 H new ATOM 0 HA VAL A 12 13.369 25.329 17.634 1.00 0.00 H new ATOM 0 HB VAL A 12 12.999 24.055 15.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.108 21.578 15.642 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.715 22.345 15.643 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.028 21.716 17.159 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.185 22.667 16.581 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.950 22.933 18.166 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.272 24.309 17.263 1.00 0.00 H new ATOM 169 N ARG A 13 14.104 24.021 19.702 1.00 0.00 N ATOM 170 CA ARG A 13 14.659 23.421 20.914 1.00 0.00 C ATOM 171 C ARG A 13 14.602 21.884 20.835 1.00 0.00 C ATOM 172 O ARG A 13 13.789 21.345 20.087 1.00 0.00 O ATOM 173 CB ARG A 13 13.968 24.025 22.149 1.00 0.00 C ATOM 174 CG ARG A 13 12.454 23.785 22.277 1.00 0.00 C ATOM 175 CD ARG A 13 12.116 22.391 22.819 1.00 0.00 C ATOM 176 NE ARG A 13 10.817 22.388 23.501 1.00 0.00 N ATOM 177 CZ ARG A 13 10.269 21.360 24.166 1.00 0.00 C ATOM 178 NH1 ARG A 13 10.909 20.199 24.329 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.039 21.493 24.668 1.00 0.00 N ATOM 0 H ARG A 13 13.235 24.534 19.848 1.00 0.00 H new ATOM 0 HA ARG A 13 15.718 23.660 21.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.453 23.626 23.040 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.143 25.101 22.146 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.026 24.540 22.937 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.987 23.913 21.301 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.101 21.673 21.999 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.894 22.068 23.511 1.00 0.00 H new ATOM 0 HE ARG A 13 10.277 23.253 23.466 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.844 20.074 23.942 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.462 19.438 24.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.529 22.368 24.543 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.609 20.720 25.176 1.00 0.00 H new ATOM 193 N HIS A 14 15.451 21.188 21.610 1.00 0.00 N ATOM 194 CA HIS A 14 15.449 19.732 21.771 1.00 0.00 C ATOM 195 C HIS A 14 14.041 19.260 22.102 1.00 0.00 C ATOM 196 O HIS A 14 13.502 19.606 23.150 1.00 0.00 O ATOM 197 CB HIS A 14 16.383 19.298 22.906 1.00 0.00 C ATOM 198 CG HIS A 14 17.832 19.170 22.547 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.656 20.146 22.059 1.00 0.00 N flip ATOM 200 CD2 HIS A 14 18.603 18.061 22.787 1.00 0.00 C flip ATOM 201 CE1 HIS A 14 19.950 19.625 22.004 1.00 0.00 C flip ATOM 202 NE2 HIS A 14 19.866 18.370 22.474 1.00 0.00 N flip ATOM 0 H HIS A 14 16.181 21.643 22.158 1.00 0.00 H new ATOM 0 HA HIS A 14 15.796 19.291 20.837 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.292 20.017 23.720 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.037 18.338 23.288 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.375 21.087 21.784 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.253 17.110 23.161 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.839 20.129 21.654 1.00 0.00 H new ATOM 210 N GLN A 15 13.451 18.502 21.177 1.00 0.00 N ATOM 211 CA GLN A 15 12.008 18.317 21.103 1.00 0.00 C ATOM 212 C GLN A 15 11.509 17.203 22.037 1.00 0.00 C ATOM 213 O GLN A 15 10.301 17.085 22.233 1.00 0.00 O ATOM 214 CB GLN A 15 11.633 18.034 19.638 1.00 0.00 C ATOM 215 CG GLN A 15 12.145 19.114 18.663 1.00 0.00 C ATOM 216 CD GLN A 15 11.757 18.872 17.206 1.00 0.00 C ATOM 217 OE1 GLN A 15 11.232 19.768 16.550 1.00 0.00 O ATOM 218 NE2 GLN A 15 12.015 17.674 16.684 1.00 0.00 N ATOM 0 H GLN A 15 13.967 17.998 20.456 1.00 0.00 H new ATOM 0 HA GLN A 15 11.516 19.228 21.445 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.040 17.066 19.345 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.549 17.962 19.554 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.757 20.084 18.975 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.231 19.167 18.735 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.452 16.952 17.256 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.776 17.479 15.712 1.00 0.00 H new ATOM 227 N LYS A 16 12.424 16.407 22.615 1.00 0.00 N ATOM 228 CA LYS A 16 12.127 15.281 23.493 1.00 0.00 C ATOM 229 C LYS A 16 12.544 15.637 24.924 1.00 0.00 C ATOM 230 O LYS A 16 13.711 15.916 25.196 1.00 0.00 O ATOM 231 CB LYS A 16 12.879 14.037 22.987 1.00 0.00 C ATOM 232 CG LYS A 16 12.342 13.539 21.633 1.00 0.00 C ATOM 233 CD LYS A 16 13.268 12.473 21.038 1.00 0.00 C ATOM 234 CE LYS A 16 12.685 11.888 19.752 1.00 0.00 C ATOM 235 NZ LYS A 16 13.700 11.133 19.001 1.00 0.00 N ATOM 0 H LYS A 16 13.425 16.542 22.473 1.00 0.00 H new ATOM 0 HA LYS A 16 11.059 15.064 23.490 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.939 14.271 22.891 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.794 13.239 23.725 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.342 13.126 21.763 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.253 14.377 20.942 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.245 12.911 20.831 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.423 11.676 21.765 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.847 11.234 19.994 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.292 12.692 19.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.275 10.748 18.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.487 11.765 18.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.056 10.352 19.588 1.00 0.00 H new ATOM 259 N ASP B 1 28.407 14.648 14.831 1.00 0.00 N ATOM 260 CA ASP B 1 28.736 16.009 15.255 1.00 0.00 C ATOM 261 C ASP B 1 27.510 16.780 15.779 1.00 0.00 C ATOM 262 O ASP B 1 26.403 16.631 15.259 1.00 0.00 O ATOM 263 CB ASP B 1 29.415 16.749 14.088 1.00 0.00 C ATOM 264 CG ASP B 1 30.399 17.839 14.516 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.427 18.197 15.717 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.137 18.297 13.626 1.00 0.00 O ATOM 0 H1 ASP B 1 29.092 13.981 15.242 1.00 0.00 H new ATOM 0 H2 ASP B 1 27.450 14.405 15.156 1.00 0.00 H new ATOM 0 H3 ASP B 1 28.446 14.589 13.793 1.00 0.00 H new ATOM 0 HA ASP B 1 29.426 15.948 16.097 1.00 0.00 H new ATOM 0 HB2 ASP B 1 29.943 16.022 13.471 1.00 0.00 H new ATOM 0 HB3 ASP B 1 28.644 17.198 13.462 1.00 0.00 H new ATOM 271 N ALA B 2 27.736 17.639 16.790 1.00 0.00 N ATOM 272 CA ALA B 2 26.744 18.520 17.409 1.00 0.00 C ATOM 273 C ALA B 2 27.366 19.629 18.279 1.00 0.00 C ATOM 274 O ALA B 2 26.796 20.718 18.328 1.00 0.00 O ATOM 275 CB ALA B 2 25.789 17.689 18.271 1.00 0.00 C ATOM 0 H ALA B 2 28.659 17.738 17.213 1.00 0.00 H new ATOM 0 HA ALA B 2 26.214 19.012 16.593 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.051 18.345 18.732 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.282 16.954 17.646 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.354 17.176 19.049 1.00 0.00 H new ATOM 281 N GLU B 3 28.500 19.369 18.956 1.00 0.00 N ATOM 282 CA GLU B 3 29.121 20.250 19.961 1.00 0.00 C ATOM 283 C GLU B 3 29.658 21.581 19.422 1.00 0.00 C ATOM 284 O GLU B 3 29.998 22.450 20.225 1.00 0.00 O ATOM 285 CB GLU B 3 30.242 19.499 20.703 1.00 0.00 C ATOM 286 CG GLU B 3 29.736 18.577 21.822 1.00 0.00 C ATOM 287 CD GLU B 3 29.456 19.349 23.117 1.00 0.00 C ATOM 288 OE1 GLU B 3 28.477 20.124 23.134 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.234 19.160 24.078 1.00 0.00 O ATOM 0 H GLU B 3 29.028 18.508 18.812 1.00 0.00 H new ATOM 0 HA GLU B 3 28.312 20.518 20.641 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.807 18.906 19.984 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.933 20.226 21.129 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.826 18.075 21.495 1.00 0.00 H new ATOM 0 HG3 GLU B 3 30.476 17.801 22.015 1.00 0.00 H new ATOM 296 N PHE B 4 29.694 21.774 18.097 1.00 0.00 N ATOM 297 CA PHE B 4 30.007 23.058 17.480 1.00 0.00 C ATOM 298 C PHE B 4 29.014 24.155 17.896 1.00 0.00 C ATOM 299 O PHE B 4 29.374 25.329 17.866 1.00 0.00 O ATOM 300 CB PHE B 4 30.034 22.893 15.955 1.00 0.00 C ATOM 301 CG PHE B 4 28.723 22.443 15.329 1.00 0.00 C ATOM 302 CD1 PHE B 4 28.431 21.071 15.220 1.00 0.00 C ATOM 303 CD2 PHE B 4 27.806 23.391 14.835 1.00 0.00 C ATOM 304 CE1 PHE B 4 27.245 20.646 14.602 1.00 0.00 C ATOM 305 CE2 PHE B 4 26.607 22.966 14.233 1.00 0.00 C ATOM 306 CZ PHE B 4 26.335 21.593 14.107 1.00 0.00 C ATOM 0 H PHE B 4 29.504 21.033 17.422 1.00 0.00 H new ATOM 0 HA PHE B 4 30.989 23.377 17.830 1.00 0.00 H new ATOM 0 HB2 PHE B 4 30.324 23.844 15.508 1.00 0.00 H new ATOM 0 HB3 PHE B 4 30.808 22.170 15.697 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.123 20.341 15.614 1.00 0.00 H new ATOM 0 HD2 PHE B 4 28.023 24.446 14.918 1.00 0.00 H new ATOM 0 HE1 PHE B 4 27.033 19.591 14.507 1.00 0.00 H new ATOM 0 HE2 PHE B 4 25.897 23.694 13.868 1.00 0.00 H new ATOM 0 HZ PHE B 4 25.424 21.266 13.628 1.00 0.00 H new ATOM 316 N GLY B 5 27.788 23.777 18.294 1.00 0.00 N ATOM 317 CA GLY B 5 26.779 24.690 18.809 1.00 0.00 C ATOM 318 C GLY B 5 25.849 24.084 19.864 1.00 0.00 C ATOM 319 O GLY B 5 24.863 24.732 20.210 1.00 0.00 O ATOM 0 H GLY B 5 27.474 22.807 18.262 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.279 25.557 19.240 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.176 25.051 17.976 1.00 0.00 H new ATOM 323 N HIS B 6 26.129 22.872 20.371 1.00 0.00 N ATOM 324 CA HIS B 6 25.346 22.242 21.434 1.00 0.00 C ATOM 325 C HIS B 6 25.719 22.793 22.821 1.00 0.00 C ATOM 326 O HIS B 6 26.754 23.431 23.014 1.00 0.00 O ATOM 327 CB HIS B 6 25.440 20.709 21.337 1.00 0.00 C ATOM 328 CG HIS B 6 24.642 19.965 22.376 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.252 19.823 22.384 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.154 19.400 23.509 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.978 19.158 23.520 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.098 18.873 24.201 1.00 0.00 N ATOM 0 H HIS B 6 26.911 22.302 20.049 1.00 0.00 H new ATOM 0 HA HIS B 6 24.297 22.501 21.294 1.00 0.00 H new ATOM 0 HB2 HIS B 6 25.102 20.399 20.348 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.486 20.416 21.423 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.193 19.374 23.802 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.983 18.888 23.843 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.153 18.356 25.078 1.00 0.00 H new ATOM 340 N ASP B 7 24.809 22.545 23.768 1.00 0.00 N ATOM 341 CA ASP B 7 24.670 23.184 25.067 1.00 0.00 C ATOM 342 C ASP B 7 23.596 22.412 25.853 1.00 0.00 C ATOM 343 O ASP B 7 23.713 21.195 25.987 1.00 0.00 O ATOM 344 CB ASP B 7 24.394 24.692 24.885 1.00 0.00 C ATOM 345 CG ASP B 7 23.140 25.075 24.075 1.00 0.00 C ATOM 346 OD1 ASP B 7 22.550 24.213 23.384 1.00 0.00 O ATOM 347 OD2 ASP B 7 22.779 26.267 24.162 1.00 0.00 O ATOM 0 H ASP B 7 24.094 21.831 23.627 1.00 0.00 H new ATOM 0 HA ASP B 7 25.587 23.142 25.654 1.00 0.00 H new ATOM 0 HB2 ASP B 7 24.311 25.144 25.873 1.00 0.00 H new ATOM 0 HB3 ASP B 7 25.262 25.140 24.401 1.00 0.00 H new ATOM 352 N SER B 8 22.555 23.088 26.356 1.00 0.00 N ATOM 353 CA SER B 8 21.391 22.459 26.975 1.00 0.00 C ATOM 354 C SER B 8 20.265 22.380 25.941 1.00 0.00 C ATOM 355 O SER B 8 19.966 21.293 25.444 1.00 0.00 O ATOM 356 CB SER B 8 20.991 23.248 28.226 1.00 0.00 C ATOM 357 OG SER B 8 22.083 23.318 29.117 1.00 0.00 O ATOM 0 H SER B 8 22.501 24.106 26.342 1.00 0.00 H new ATOM 0 HA SER B 8 21.618 21.443 27.296 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.673 24.252 27.947 1.00 0.00 H new ATOM 0 HB3 SER B 8 20.142 22.768 28.714 1.00 0.00 H new ATOM 0 HG SER B 8 21.823 23.825 29.914 1.00 0.00 H new ATOM 363 N GLY B 9 19.679 23.533 25.585 1.00 0.00 N ATOM 364 CA GLY B 9 18.806 23.674 24.428 1.00 0.00 C ATOM 365 C GLY B 9 17.429 23.017 24.581 1.00 0.00 C ATOM 366 O GLY B 9 16.809 22.739 23.562 1.00 0.00 O ATOM 0 H GLY B 9 19.805 24.401 26.105 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.666 24.735 24.222 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.304 23.244 23.559 1.00 0.00 H new ATOM 370 N PHE B 10 16.956 22.754 25.809 1.00 0.00 N ATOM 371 CA PHE B 10 15.794 21.906 26.107 1.00 0.00 C ATOM 372 C PHE B 10 14.407 22.583 26.090 1.00 0.00 C ATOM 373 O PHE B 10 13.421 21.875 25.900 1.00 0.00 O ATOM 374 CB PHE B 10 16.051 21.133 27.414 1.00 0.00 C ATOM 375 CG PHE B 10 16.784 21.842 28.547 1.00 0.00 C ATOM 376 CD1 PHE B 10 16.624 23.220 28.787 1.00 0.00 C ATOM 377 CD2 PHE B 10 17.637 21.100 29.386 1.00 0.00 C ATOM 378 CE1 PHE B 10 17.285 23.847 29.854 1.00 0.00 C ATOM 379 CE2 PHE B 10 18.290 21.726 30.461 1.00 0.00 C ATOM 380 CZ PHE B 10 18.108 23.097 30.702 1.00 0.00 C ATOM 0 H PHE B 10 17.387 23.139 26.649 1.00 0.00 H new ATOM 0 HA PHE B 10 15.715 21.222 25.262 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.086 20.803 27.799 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.618 20.236 27.163 1.00 0.00 H new ATOM 0 HD1 PHE B 10 15.984 23.802 28.141 1.00 0.00 H new ATOM 0 HD2 PHE B 10 17.790 20.047 29.203 1.00 0.00 H new ATOM 0 HE1 PHE B 10 17.159 24.907 30.021 1.00 0.00 H new ATOM 0 HE2 PHE B 10 18.936 21.149 31.106 1.00 0.00 H new ATOM 0 HZ PHE B 10 18.601 23.571 31.538 1.00 0.00 H new ATOM 390 N GLU B 11 14.310 23.913 26.210 1.00 0.00 N ATOM 391 CA GLU B 11 13.087 24.694 25.968 1.00 0.00 C ATOM 392 C GLU B 11 13.435 26.169 25.741 1.00 0.00 C ATOM 393 O GLU B 11 12.880 26.789 24.835 1.00 0.00 O ATOM 394 CB GLU B 11 11.987 24.489 27.032 1.00 0.00 C ATOM 395 CG GLU B 11 12.198 25.155 28.398 1.00 0.00 C ATOM 396 CD GLU B 11 13.445 24.655 29.116 1.00 0.00 C ATOM 397 OE1 GLU B 11 13.413 23.497 29.587 1.00 0.00 O ATOM 398 OE2 GLU B 11 14.414 25.443 29.167 1.00 0.00 O ATOM 0 H GLU B 11 15.102 24.493 26.486 1.00 0.00 H new ATOM 0 HA GLU B 11 12.638 24.306 25.053 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.046 24.855 26.620 1.00 0.00 H new ATOM 0 HB3 GLU B 11 11.869 23.417 27.194 1.00 0.00 H new ATOM 0 HG2 GLU B 11 12.271 26.234 28.263 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.326 24.971 29.025 1.00 0.00 H new ATOM 405 N VAL B 12 14.451 26.676 26.455 1.00 0.00 N ATOM 406 CA VAL B 12 15.414 27.604 25.875 1.00 0.00 C ATOM 407 C VAL B 12 16.074 26.894 24.686 1.00 0.00 C ATOM 408 O VAL B 12 16.348 25.698 24.759 1.00 0.00 O ATOM 409 CB VAL B 12 16.430 28.058 26.951 1.00 0.00 C ATOM 410 CG1 VAL B 12 17.343 26.925 27.458 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.286 29.227 26.445 1.00 0.00 C ATOM 0 H VAL B 12 14.621 26.454 27.436 1.00 0.00 H new ATOM 0 HA VAL B 12 14.933 28.514 25.516 1.00 0.00 H new ATOM 0 HB VAL B 12 15.828 28.383 27.799 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.028 27.318 28.209 1.00 0.00 H new ATOM 0 HG12 VAL B 12 16.733 26.137 27.900 1.00 0.00 H new ATOM 0 HG13 VAL B 12 17.914 26.517 26.624 1.00 0.00 H new ATOM 0 HG21 VAL B 12 17.991 29.525 27.222 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.835 28.918 25.556 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.641 30.070 26.198 1.00 0.00 H new ATOM 421 N ARG B 13 16.307 27.608 23.581 1.00 0.00 N ATOM 422 CA ARG B 13 16.892 27.027 22.374 1.00 0.00 C ATOM 423 C ARG B 13 18.414 26.890 22.528 1.00 0.00 C ATOM 424 O ARG B 13 18.995 27.332 23.522 1.00 0.00 O ATOM 425 CB ARG B 13 16.537 27.890 21.148 1.00 0.00 C ATOM 426 CG ARG B 13 15.083 27.780 20.668 1.00 0.00 C ATOM 427 CD ARG B 13 14.011 28.236 21.661 1.00 0.00 C ATOM 428 NE ARG B 13 12.744 28.460 20.957 1.00 0.00 N ATOM 429 CZ ARG B 13 11.534 27.987 21.283 1.00 0.00 C ATOM 430 NH1 ARG B 13 11.322 27.205 22.347 1.00 0.00 N ATOM 431 NH2 ARG B 13 10.500 28.318 20.512 1.00 0.00 N ATOM 0 H ARG B 13 16.095 28.602 23.500 1.00 0.00 H new ATOM 0 HA ARG B 13 16.478 26.030 22.224 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.746 28.933 21.386 1.00 0.00 H new ATOM 0 HB3 ARG B 13 17.196 27.612 20.325 1.00 0.00 H new ATOM 0 HG2 ARG B 13 14.977 28.367 19.755 1.00 0.00 H new ATOM 0 HG3 ARG B 13 14.886 26.741 20.404 1.00 0.00 H new ATOM 0 HD2 ARG B 13 13.878 27.483 22.438 1.00 0.00 H new ATOM 0 HD3 ARG B 13 14.329 29.153 22.157 1.00 0.00 H new ATOM 0 HE ARG B 13 12.790 29.044 20.122 1.00 0.00 H new ATOM 0 HH11 ARG B 13 12.101 26.944 22.951 1.00 0.00 H new ATOM 0 HH12 ARG B 13 10.381 26.870 22.554 1.00 0.00 H new ATOM 0 HH21 ARG B 13 10.642 28.917 19.698 1.00 0.00 H new ATOM 0 HH22 ARG B 13 9.566 27.973 20.735 1.00 0.00 H new ATOM 445 N HIS B 14 19.056 26.306 21.509 1.00 0.00 N ATOM 446 CA HIS B 14 20.493 26.411 21.289 1.00 0.00 C ATOM 447 C HIS B 14 20.928 27.884 21.324 1.00 0.00 C ATOM 448 O HIS B 14 20.325 28.734 20.667 1.00 0.00 O ATOM 449 CB HIS B 14 20.839 25.797 19.924 1.00 0.00 C ATOM 450 CG HIS B 14 21.248 24.350 19.952 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.280 23.821 19.220 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.718 23.326 20.693 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.391 22.525 19.530 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.457 22.166 20.425 1.00 0.00 N ATOM 0 H HIS B 14 18.579 25.740 20.807 1.00 0.00 H new ATOM 0 HA HIS B 14 21.020 25.874 22.078 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.974 25.900 19.269 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.647 26.377 19.478 1.00 0.00 H new ATOM 0 HD1 HIS B 14 22.862 24.329 18.554 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.877 23.400 21.366 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.132 21.857 19.116 1.00 0.00 H new ATOM 462 N GLN B 15 21.985 28.163 22.094 1.00 0.00 N ATOM 463 CA GLN B 15 22.541 29.496 22.306 1.00 0.00 C ATOM 464 C GLN B 15 23.952 29.613 21.716 1.00 0.00 C ATOM 465 O GLN B 15 24.363 30.712 21.345 1.00 0.00 O ATOM 466 CB GLN B 15 22.618 29.796 23.813 1.00 0.00 C ATOM 467 CG GLN B 15 21.285 29.599 24.561 1.00 0.00 C ATOM 468 CD GLN B 15 21.279 30.182 25.979 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.776 29.555 26.906 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.824 31.383 26.172 1.00 0.00 N ATOM 0 H GLN B 15 22.492 27.439 22.603 1.00 0.00 H new ATOM 0 HA GLN B 15 21.886 30.210 21.806 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.374 29.152 24.263 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.952 30.824 23.952 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.484 30.062 23.985 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.064 28.533 24.616 1.00 0.00 H new ATOM 0 HE21 GLN B 15 22.237 31.888 25.388 1.00 0.00 H new ATOM 0 HE22 GLN B 15 21.828 31.797 27.104 1.00 0.00 H new ATOM 479 N LYS B 16 24.685 28.492 21.652 1.00 0.00 N ATOM 480 CA LYS B 16 26.092 28.431 21.278 1.00 0.00 C ATOM 481 C LYS B 16 26.215 28.499 19.753 1.00 0.00 C ATOM 482 O LYS B 16 25.737 27.618 19.042 1.00 0.00 O ATOM 483 CB LYS B 16 26.706 27.136 21.850 1.00 0.00 C ATOM 484 CG LYS B 16 27.191 27.219 23.309 1.00 0.00 C ATOM 485 CD LYS B 16 26.208 27.887 24.283 1.00 0.00 C ATOM 486 CE LYS B 16 26.708 27.764 25.720 1.00 0.00 C ATOM 487 NZ LYS B 16 25.726 28.302 26.675 1.00 0.00 N ATOM 0 H LYS B 16 24.294 27.575 21.868 1.00 0.00 H new ATOM 0 HA LYS B 16 26.640 29.277 21.692 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.965 26.340 21.777 1.00 0.00 H new ATOM 0 HB3 LYS B 16 27.548 26.846 21.222 1.00 0.00 H new ATOM 0 HG2 LYS B 16 27.402 26.210 23.664 1.00 0.00 H new ATOM 0 HG3 LYS B 16 28.132 27.768 23.333 1.00 0.00 H new ATOM 0 HD2 LYS B 16 26.088 28.939 24.023 1.00 0.00 H new ATOM 0 HD3 LYS B 16 25.226 27.422 24.193 1.00 0.00 H new ATOM 0 HE2 LYS B 16 26.907 26.717 25.950 1.00 0.00 H new ATOM 0 HE3 LYS B 16 27.652 28.298 25.826 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 26.094 28.205 27.643 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 25.556 29.307 26.469 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 24.833 27.775 26.589 1.00 0.00 H new