USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 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= -1.3 K(o=-2.3,f=-3.5) USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.273 X(o=-2.3,f=-2.7) USER MOD Set 1.3: B 6 HIS :FLIP no HE2:sc= -0.495 F(o=-2.9,f=-2.3) USER MOD Set 1.4: B 14 HIS : no HE2:sc= -0.271 X(o=-2.3,f=-2.5) USER MOD Single : A 1 ASP N :NH3+ 149:sc= 0.257 (180deg=0.00882) USER MOD Single : A 8 SER OG : rot -138:sc= 1.32 USER MOD Single : A 15 GLN : amide:sc= 0.163 X(o=0.16,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0839) USER MOD Single : B 1 ASP N :NH3+ 178:sc= 0.333 (180deg=0.332) USER MOD Single : B 8 SER OG : rot 43:sc= 0.455 USER MOD Single : B 15 GLN : amide:sc= 0.153 X(o=0.15,f=-0.13) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 30.487 13.651 23.452 1.00 0.00 N ATOM 8 CA ASP A 1 29.117 13.158 23.280 1.00 0.00 C ATOM 9 C ASP A 1 28.077 14.278 23.473 1.00 0.00 C ATOM 10 O ASP A 1 28.289 15.200 24.262 1.00 0.00 O ATOM 11 CB ASP A 1 28.847 11.998 24.262 1.00 0.00 C ATOM 12 CG ASP A 1 27.746 11.023 23.828 1.00 0.00 C ATOM 13 OD1 ASP A 1 27.141 11.218 22.744 1.00 0.00 O ATOM 14 OD2 ASP A 1 27.522 10.069 24.599 1.00 0.00 O ATOM 0 H1 ASP A 1 31.085 12.890 23.833 1.00 0.00 H new ATOM 0 H2 ASP A 1 30.863 13.959 22.533 1.00 0.00 H new ATOM 0 H3 ASP A 1 30.487 14.454 24.113 1.00 0.00 H new ATOM 0 HA ASP A 1 29.019 12.795 22.257 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.772 11.439 24.403 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.578 12.418 25.231 1.00 0.00 H new ATOM 19 N ALA A 2 26.927 14.148 22.791 1.00 0.00 N ATOM 20 CA ALA A 2 25.747 15.004 22.925 1.00 0.00 C ATOM 21 C ALA A 2 24.482 14.381 22.312 1.00 0.00 C ATOM 22 O ALA A 2 23.389 14.715 22.766 1.00 0.00 O ATOM 23 CB ALA A 2 26.004 16.373 22.278 1.00 0.00 C ATOM 0 H ALA A 2 26.793 13.409 22.101 1.00 0.00 H new ATOM 0 HA ALA A 2 25.570 15.120 23.994 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.118 16.998 22.386 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.850 16.854 22.769 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.227 16.239 21.220 1.00 0.00 H new ATOM 29 N GLU A 3 24.612 13.511 21.294 1.00 0.00 N ATOM 30 CA GLU A 3 23.497 13.047 20.456 1.00 0.00 C ATOM 31 C GLU A 3 22.620 11.950 21.084 1.00 0.00 C ATOM 32 O GLU A 3 21.671 11.499 20.443 1.00 0.00 O ATOM 33 CB GLU A 3 24.004 12.658 19.058 1.00 0.00 C ATOM 34 CG GLU A 3 24.579 13.858 18.291 1.00 0.00 C ATOM 35 CD GLU A 3 24.886 13.505 16.835 1.00 0.00 C ATOM 36 OE1 GLU A 3 25.626 12.516 16.629 1.00 0.00 O ATOM 37 OE2 GLU A 3 24.391 14.234 15.950 1.00 0.00 O ATOM 0 H GLU A 3 25.510 13.106 21.028 1.00 0.00 H new ATOM 0 HA GLU A 3 22.820 13.897 20.366 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.771 11.889 19.153 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.185 12.222 18.485 1.00 0.00 H new ATOM 0 HG2 GLU A 3 23.869 14.684 18.323 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.490 14.201 18.782 1.00 0.00 H new ATOM 44 N PHE A 4 22.866 11.577 22.349 1.00 0.00 N ATOM 45 CA PHE A 4 21.887 10.881 23.187 1.00 0.00 C ATOM 46 C PHE A 4 20.605 11.716 23.367 1.00 0.00 C ATOM 47 O PHE A 4 19.526 11.147 23.538 1.00 0.00 O ATOM 48 CB PHE A 4 22.519 10.574 24.555 1.00 0.00 C ATOM 49 CG PHE A 4 23.191 11.762 25.226 1.00 0.00 C ATOM 50 CD1 PHE A 4 22.433 12.734 25.907 1.00 0.00 C ATOM 51 CD2 PHE A 4 24.586 11.915 25.133 1.00 0.00 C ATOM 52 CE1 PHE A 4 23.060 13.859 26.465 1.00 0.00 C ATOM 53 CE2 PHE A 4 25.219 13.029 25.708 1.00 0.00 C ATOM 54 CZ PHE A 4 24.454 14.006 26.365 1.00 0.00 C ATOM 0 H PHE A 4 23.755 11.752 22.818 1.00 0.00 H new ATOM 0 HA PHE A 4 21.606 9.951 22.693 1.00 0.00 H new ATOM 0 HB2 PHE A 4 21.745 10.189 25.219 1.00 0.00 H new ATOM 0 HB3 PHE A 4 23.256 9.780 24.430 1.00 0.00 H new ATOM 0 HD1 PHE A 4 21.364 12.613 26.000 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.174 11.171 24.616 1.00 0.00 H new ATOM 0 HE1 PHE A 4 22.472 14.611 26.971 1.00 0.00 H new ATOM 0 HE2 PHE A 4 26.292 13.134 25.645 1.00 0.00 H new ATOM 0 HZ PHE A 4 24.937 14.871 26.794 1.00 0.00 H new ATOM 64 N GLY A 5 20.731 13.052 23.321 1.00 0.00 N ATOM 65 CA GLY A 5 19.639 14.010 23.412 1.00 0.00 C ATOM 66 C GLY A 5 19.604 14.984 22.231 1.00 0.00 C ATOM 67 O GLY A 5 18.555 15.569 21.976 1.00 0.00 O ATOM 0 H GLY A 5 21.639 13.504 23.215 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.693 13.472 23.461 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.733 14.574 24.340 1.00 0.00 H new ATOM 71 N HIS A 6 20.720 15.174 21.513 1.00 0.00 N ATOM 72 CA HIS A 6 20.798 16.111 20.401 1.00 0.00 C ATOM 73 C HIS A 6 20.327 15.436 19.108 1.00 0.00 C ATOM 74 O HIS A 6 21.067 14.697 18.461 1.00 0.00 O ATOM 75 CB HIS A 6 22.205 16.725 20.304 1.00 0.00 C ATOM 76 CG HIS A 6 22.342 17.763 19.219 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.386 19.147 19.421 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.508 17.499 17.890 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.577 19.674 18.201 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.658 18.711 17.268 1.00 0.00 N ATOM 0 H HIS A 6 21.592 14.677 21.694 1.00 0.00 H new ATOM 0 HA HIS A 6 20.121 16.947 20.576 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.460 17.178 21.262 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.927 15.929 20.125 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.519 16.526 17.421 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.655 20.732 17.997 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.806 18.857 16.269 1.00 0.00 H new ATOM 88 N ASP A 7 19.088 15.767 18.731 1.00 0.00 N ATOM 89 CA ASP A 7 18.575 15.682 17.372 1.00 0.00 C ATOM 90 C ASP A 7 19.104 16.895 16.599 1.00 0.00 C ATOM 91 O ASP A 7 19.927 16.747 15.702 1.00 0.00 O ATOM 92 CB ASP A 7 17.030 15.604 17.389 1.00 0.00 C ATOM 93 CG ASP A 7 16.324 16.730 18.162 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.545 16.822 19.389 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.579 17.502 17.521 1.00 0.00 O ATOM 0 H ASP A 7 18.394 16.114 19.393 1.00 0.00 H new ATOM 0 HA ASP A 7 18.916 14.775 16.872 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.671 15.612 16.360 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.736 14.648 17.822 1.00 0.00 H new ATOM 100 N SER A 8 18.682 18.095 17.012 1.00 0.00 N ATOM 101 CA SER A 8 19.254 19.370 16.631 1.00 0.00 C ATOM 102 C SER A 8 18.824 20.395 17.678 1.00 0.00 C ATOM 103 O SER A 8 19.551 20.625 18.644 1.00 0.00 O ATOM 104 CB SER A 8 18.870 19.742 15.198 1.00 0.00 C ATOM 105 OG SER A 8 19.455 20.979 14.887 1.00 0.00 O ATOM 0 H SER A 8 17.894 18.197 17.651 1.00 0.00 H new ATOM 0 HA SER A 8 20.343 19.330 16.617 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.213 18.976 14.503 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.786 19.800 15.099 1.00 0.00 H new ATOM 0 HG SER A 8 18.810 21.532 14.398 1.00 0.00 H new ATOM 111 N GLY A 9 17.626 20.965 17.498 1.00 0.00 N ATOM 112 CA GLY A 9 16.974 21.850 18.445 1.00 0.00 C ATOM 113 C GLY A 9 17.284 23.327 18.190 1.00 0.00 C ATOM 114 O GLY A 9 17.532 24.044 19.153 1.00 0.00 O ATOM 0 H GLY A 9 17.072 20.811 16.655 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.896 21.696 18.395 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.287 21.587 19.455 1.00 0.00 H new ATOM 118 N PHE A 10 17.269 23.782 16.927 1.00 0.00 N ATOM 119 CA PHE A 10 17.669 25.141 16.539 1.00 0.00 C ATOM 120 C PHE A 10 16.596 26.232 16.722 1.00 0.00 C ATOM 121 O PHE A 10 16.965 27.404 16.767 1.00 0.00 O ATOM 122 CB PHE A 10 18.215 25.132 15.098 1.00 0.00 C ATOM 123 CG PHE A 10 17.420 24.335 14.074 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.075 24.640 13.790 1.00 0.00 C ATOM 125 CD2 PHE A 10 18.036 23.264 13.402 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.345 23.847 12.890 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.300 22.451 12.526 1.00 0.00 C ATOM 128 CZ PHE A 10 15.949 22.739 12.270 1.00 0.00 C ATOM 0 H PHE A 10 16.975 23.207 16.137 1.00 0.00 H new ATOM 0 HA PHE A 10 18.452 25.425 17.242 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.280 26.163 14.752 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.232 24.739 15.121 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.603 25.487 14.266 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.085 23.065 13.562 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.315 24.089 12.673 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.772 21.605 12.049 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.378 22.113 11.601 1.00 0.00 H new ATOM 138 N GLU A 11 15.304 25.888 16.845 1.00 0.00 N ATOM 139 CA GLU A 11 14.196 26.848 16.943 1.00 0.00 C ATOM 140 C GLU A 11 13.016 26.220 17.689 1.00 0.00 C ATOM 141 O GLU A 11 12.530 26.792 18.663 1.00 0.00 O ATOM 142 CB GLU A 11 13.789 27.322 15.542 1.00 0.00 C ATOM 143 CG GLU A 11 12.716 28.422 15.605 1.00 0.00 C ATOM 144 CD GLU A 11 12.242 28.884 14.227 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.887 28.521 13.221 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.218 29.605 14.205 1.00 0.00 O ATOM 0 H GLU A 11 14.996 24.916 16.880 1.00 0.00 H new ATOM 0 HA GLU A 11 14.522 27.719 17.512 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.666 27.699 15.016 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.411 26.477 14.967 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.861 28.053 16.171 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.114 29.278 16.150 1.00 0.00 H new ATOM 153 N VAL A 12 12.633 25.001 17.291 1.00 0.00 N ATOM 154 CA VAL A 12 12.124 24.009 18.229 1.00 0.00 C ATOM 155 C VAL A 12 13.304 23.656 19.143 1.00 0.00 C ATOM 156 O VAL A 12 14.437 23.606 18.668 1.00 0.00 O ATOM 157 CB VAL A 12 11.561 22.788 17.457 1.00 0.00 C ATOM 158 CG1 VAL A 12 12.640 21.964 16.727 1.00 0.00 C ATOM 159 CG2 VAL A 12 10.738 21.869 18.374 1.00 0.00 C ATOM 0 H VAL A 12 12.668 24.683 16.322 1.00 0.00 H new ATOM 0 HA VAL A 12 11.293 24.379 18.829 1.00 0.00 H new ATOM 0 HB VAL A 12 10.911 23.213 16.692 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.171 21.127 16.210 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.153 22.597 16.003 1.00 0.00 H new ATOM 0 HG13 VAL A 12 13.360 21.585 17.452 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.360 21.024 17.798 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.369 21.503 19.183 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.900 22.427 18.792 1.00 0.00 H new ATOM 169 N ARG A 13 13.071 23.394 20.433 1.00 0.00 N ATOM 170 CA ARG A 13 14.112 22.838 21.300 1.00 0.00 C ATOM 171 C ARG A 13 14.412 21.379 20.918 1.00 0.00 C ATOM 172 O ARG A 13 13.776 20.839 20.012 1.00 0.00 O ATOM 173 CB ARG A 13 13.761 23.064 22.782 1.00 0.00 C ATOM 174 CG ARG A 13 12.391 22.563 23.271 1.00 0.00 C ATOM 175 CD ARG A 13 12.239 21.041 23.315 1.00 0.00 C ATOM 176 NE ARG A 13 11.028 20.673 24.065 1.00 0.00 N ATOM 177 CZ ARG A 13 10.603 19.428 24.340 1.00 0.00 C ATOM 178 NH1 ARG A 13 11.223 18.343 23.872 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.525 19.263 25.108 1.00 0.00 N ATOM 0 H ARG A 13 12.177 23.557 20.896 1.00 0.00 H new ATOM 0 HA ARG A 13 15.050 23.371 21.146 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.530 22.584 23.387 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.819 24.134 22.982 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.211 22.960 24.270 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.618 22.972 22.621 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.182 20.644 22.301 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.116 20.594 23.784 1.00 0.00 H new ATOM 0 HE ARG A 13 10.453 21.441 24.411 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.050 18.442 23.283 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.870 17.414 24.103 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.034 20.076 25.479 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.192 18.324 25.324 1.00 0.00 H new ATOM 193 N HIS A 14 15.377 20.742 21.597 1.00 0.00 N ATOM 194 CA HIS A 14 15.688 19.323 21.427 1.00 0.00 C ATOM 195 C HIS A 14 14.396 18.505 21.485 1.00 0.00 C ATOM 196 O HIS A 14 13.752 18.469 22.528 1.00 0.00 O ATOM 197 CB HIS A 14 16.579 18.834 22.576 1.00 0.00 C ATOM 198 CG HIS A 14 18.061 19.045 22.467 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.993 18.279 23.123 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.747 19.920 21.671 1.00 0.00 C ATOM 201 CE1 HIS A 14 20.205 18.649 22.697 1.00 0.00 C ATOM 202 NE2 HIS A 14 20.112 19.649 21.808 1.00 0.00 N ATOM 0 H HIS A 14 15.968 21.207 22.287 1.00 0.00 H new ATOM 0 HA HIS A 14 16.193 19.199 20.469 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.240 19.322 23.490 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.404 17.765 22.701 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.795 17.555 23.814 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.311 20.686 21.046 1.00 0.00 H new ATOM 0 HE1 HIS A 14 21.133 18.203 23.024 1.00 0.00 H new ATOM 210 N GLN A 15 14.024 17.855 20.381 1.00 0.00 N ATOM 211 CA GLN A 15 12.820 17.036 20.291 1.00 0.00 C ATOM 212 C GLN A 15 13.051 15.640 20.887 1.00 0.00 C ATOM 213 O GLN A 15 12.095 15.007 21.332 1.00 0.00 O ATOM 214 CB GLN A 15 12.407 16.920 18.819 1.00 0.00 C ATOM 215 CG GLN A 15 12.047 18.275 18.180 1.00 0.00 C ATOM 216 CD GLN A 15 11.808 18.168 16.674 1.00 0.00 C ATOM 217 OE1 GLN A 15 10.712 18.436 16.189 1.00 0.00 O ATOM 218 NE2 GLN A 15 12.841 17.789 15.923 1.00 0.00 N ATOM 0 H GLN A 15 14.560 17.885 19.514 1.00 0.00 H new ATOM 0 HA GLN A 15 12.025 17.512 20.865 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.221 16.465 18.255 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.551 16.250 18.740 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.152 18.672 18.659 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.851 18.986 18.367 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.737 17.574 16.360 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.736 17.714 14.911 1.00 0.00 H new ATOM 227 N LYS A 16 14.310 15.179 20.908 1.00 0.00 N ATOM 228 CA LYS A 16 14.747 13.895 21.447 1.00 0.00 C ATOM 229 C LYS A 16 15.706 14.104 22.628 1.00 0.00 C ATOM 230 O LYS A 16 15.974 15.227 23.051 1.00 0.00 O ATOM 231 CB LYS A 16 15.383 13.085 20.303 1.00 0.00 C ATOM 232 CG LYS A 16 14.284 12.478 19.416 1.00 0.00 C ATOM 233 CD LYS A 16 14.852 11.839 18.142 1.00 0.00 C ATOM 234 CE LYS A 16 13.882 10.846 17.490 1.00 0.00 C ATOM 235 NZ LYS A 16 12.535 11.405 17.317 1.00 0.00 N ATOM 0 H LYS A 16 15.085 15.723 20.529 1.00 0.00 H new ATOM 0 HA LYS A 16 13.900 13.333 21.841 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.030 13.728 19.706 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.011 12.293 20.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.736 11.726 19.984 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.570 13.255 19.143 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.097 12.624 17.426 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.783 11.325 18.383 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.274 10.545 16.519 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.822 9.946 18.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.967 10.766 16.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.081 11.511 18.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.602 12.335 16.857 1.00 0.00 H new ATOM 259 N ASP B 1 28.658 13.068 16.980 1.00 0.00 N ATOM 260 CA ASP B 1 28.581 14.124 17.979 1.00 0.00 C ATOM 261 C ASP B 1 27.842 15.375 17.488 1.00 0.00 C ATOM 262 O ASP B 1 27.444 15.488 16.330 1.00 0.00 O ATOM 263 CB ASP B 1 30.006 14.486 18.458 1.00 0.00 C ATOM 264 CG ASP B 1 30.117 14.584 19.978 1.00 0.00 C ATOM 265 OD1 ASP B 1 29.167 15.079 20.617 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.210 14.229 20.471 1.00 0.00 O ATOM 0 H1 ASP B 1 29.198 12.266 17.363 1.00 0.00 H new ATOM 0 H2 ASP B 1 27.698 12.753 16.733 1.00 0.00 H new ATOM 0 H3 ASP B 1 29.133 13.430 16.128 1.00 0.00 H new ATOM 0 HA ASP B 1 27.993 13.737 18.811 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.707 13.734 18.096 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.302 15.437 18.015 1.00 0.00 H new ATOM 271 N ALA B 2 27.720 16.332 18.414 1.00 0.00 N ATOM 272 CA ALA B 2 27.199 17.673 18.217 1.00 0.00 C ATOM 273 C ALA B 2 27.834 18.667 19.197 1.00 0.00 C ATOM 274 O ALA B 2 27.787 19.862 18.918 1.00 0.00 O ATOM 275 CB ALA B 2 25.684 17.646 18.403 1.00 0.00 C ATOM 0 H ALA B 2 28.003 16.172 19.381 1.00 0.00 H new ATOM 0 HA ALA B 2 27.446 18.003 17.208 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.282 18.648 18.257 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.240 16.967 17.675 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.447 17.303 19.410 1.00 0.00 H new ATOM 281 N GLU B 3 28.430 18.187 20.307 1.00 0.00 N ATOM 282 CA GLU B 3 29.017 18.973 21.403 1.00 0.00 C ATOM 283 C GLU B 3 30.099 19.964 20.935 1.00 0.00 C ATOM 284 O GLU B 3 30.382 20.931 21.638 1.00 0.00 O ATOM 285 CB GLU B 3 29.561 18.000 22.473 1.00 0.00 C ATOM 286 CG GLU B 3 29.241 18.414 23.919 1.00 0.00 C ATOM 287 CD GLU B 3 29.958 19.684 24.369 1.00 0.00 C ATOM 288 OE1 GLU B 3 31.204 19.625 24.479 1.00 0.00 O ATOM 289 OE2 GLU B 3 29.251 20.684 24.617 1.00 0.00 O ATOM 0 H GLU B 3 28.518 17.184 20.469 1.00 0.00 H new ATOM 0 HA GLU B 3 28.232 19.597 21.830 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.147 17.008 22.290 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.642 17.920 22.360 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.165 18.562 24.015 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.512 17.598 24.589 1.00 0.00 H new ATOM 296 N PHE B 4 30.659 19.761 19.732 1.00 0.00 N ATOM 297 CA PHE B 4 31.607 20.659 19.081 1.00 0.00 C ATOM 298 C PHE B 4 31.060 22.084 18.891 1.00 0.00 C ATOM 299 O PHE B 4 31.853 23.023 18.864 1.00 0.00 O ATOM 300 CB PHE B 4 32.066 20.048 17.742 1.00 0.00 C ATOM 301 CG PHE B 4 31.019 19.357 16.877 1.00 0.00 C ATOM 302 CD1 PHE B 4 30.011 20.098 16.228 1.00 0.00 C ATOM 303 CD2 PHE B 4 31.095 17.965 16.668 1.00 0.00 C ATOM 304 CE1 PHE B 4 29.077 19.450 15.399 1.00 0.00 C ATOM 305 CE2 PHE B 4 30.168 17.321 15.832 1.00 0.00 C ATOM 306 CZ PHE B 4 29.157 18.062 15.198 1.00 0.00 C ATOM 0 H PHE B 4 30.452 18.935 19.171 1.00 0.00 H new ATOM 0 HA PHE B 4 32.466 20.763 19.744 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.518 20.843 17.149 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.853 19.325 17.957 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.955 21.167 16.368 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.870 17.391 17.153 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.297 20.021 14.916 1.00 0.00 H new ATOM 0 HE2 PHE B 4 30.233 16.254 15.676 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.443 17.566 14.558 1.00 0.00 H new ATOM 316 N GLY B 5 29.733 22.248 18.792 1.00 0.00 N ATOM 317 CA GLY B 5 29.052 23.537 18.730 1.00 0.00 C ATOM 318 C GLY B 5 27.857 23.634 19.683 1.00 0.00 C ATOM 319 O GLY B 5 27.362 24.734 19.910 1.00 0.00 O ATOM 0 H GLY B 5 29.089 21.458 18.752 1.00 0.00 H new ATOM 0 HA2 GLY B 5 29.763 24.328 18.968 1.00 0.00 H new ATOM 0 HA3 GLY B 5 28.710 23.711 17.710 1.00 0.00 H new ATOM 323 N HIS B 6 27.369 22.507 20.220 1.00 0.00 N ATOM 324 CA HIS B 6 26.137 22.448 21.000 1.00 0.00 C ATOM 325 C HIS B 6 26.345 23.124 22.356 1.00 0.00 C ATOM 326 O HIS B 6 27.219 22.740 23.131 1.00 0.00 O ATOM 327 CB HIS B 6 25.650 20.986 21.082 1.00 0.00 C ATOM 328 CG HIS B 6 24.869 20.575 22.302 1.00 0.00 C ATOM 329 ND1 HIS B 6 25.431 20.214 23.494 1.00 0.00 N flip ATOM 330 CD2 HIS B 6 23.490 20.344 22.351 1.00 0.00 C flip ATOM 331 CE1 HIS B 6 24.409 19.778 24.294 1.00 0.00 C flip ATOM 332 NE2 HIS B 6 23.271 19.855 23.584 1.00 0.00 N flip ATOM 0 H HIS B 6 27.829 21.602 20.120 1.00 0.00 H new ATOM 0 HA HIS B 6 25.338 23.007 20.513 1.00 0.00 H new ATOM 0 HB2 HIS B 6 25.032 20.789 20.206 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.523 20.337 21.008 1.00 0.00 H new ATOM 0 HD1 HIS B 6 26.420 20.260 23.740 1.00 0.00 H new ATOM 0 HD2 HIS B 6 22.763 20.519 21.572 1.00 0.00 H new ATOM 0 HE1 HIS B 6 24.501 19.434 25.314 1.00 0.00 H new ATOM 340 N ASP B 7 25.503 24.130 22.619 1.00 0.00 N ATOM 341 CA ASP B 7 25.391 24.801 23.903 1.00 0.00 C ATOM 342 C ASP B 7 24.600 23.891 24.849 1.00 0.00 C ATOM 343 O ASP B 7 25.186 23.256 25.723 1.00 0.00 O ATOM 344 CB ASP B 7 24.795 26.209 23.699 1.00 0.00 C ATOM 345 CG ASP B 7 23.512 26.286 22.857 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.633 26.325 21.613 1.00 0.00 O ATOM 347 OD2 ASP B 7 22.421 26.322 23.467 1.00 0.00 O ATOM 0 H ASP B 7 24.865 24.505 21.917 1.00 0.00 H new ATOM 0 HA ASP B 7 26.361 24.969 24.371 1.00 0.00 H new ATOM 0 HB2 ASP B 7 24.588 26.639 24.679 1.00 0.00 H new ATOM 0 HB3 ASP B 7 25.552 26.837 23.229 1.00 0.00 H new ATOM 352 N SER B 8 23.292 23.775 24.598 1.00 0.00 N ATOM 353 CA SER B 8 22.365 22.799 25.145 1.00 0.00 C ATOM 354 C SER B 8 21.133 22.834 24.244 1.00 0.00 C ATOM 355 O SER B 8 21.020 22.011 23.335 1.00 0.00 O ATOM 356 CB SER B 8 22.028 23.063 26.617 1.00 0.00 C ATOM 357 OG SER B 8 22.967 22.434 27.463 1.00 0.00 O ATOM 0 H SER B 8 22.825 24.415 23.956 1.00 0.00 H new ATOM 0 HA SER B 8 22.811 21.804 25.152 1.00 0.00 H new ATOM 0 HB2 SER B 8 22.021 24.136 26.807 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.027 22.694 26.838 1.00 0.00 H new ATOM 0 HG SER B 8 23.870 22.569 27.107 1.00 0.00 H new ATOM 363 N GLY B 9 20.236 23.804 24.464 1.00 0.00 N ATOM 364 CA GLY B 9 19.063 24.013 23.634 1.00 0.00 C ATOM 365 C GLY B 9 17.965 22.982 23.898 1.00 0.00 C ATOM 366 O GLY B 9 17.302 22.558 22.952 1.00 0.00 O ATOM 0 H GLY B 9 20.314 24.468 25.234 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.668 25.013 23.814 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.353 23.969 22.584 1.00 0.00 H new ATOM 370 N PHE B 10 17.791 22.581 25.166 1.00 0.00 N ATOM 371 CA PHE B 10 16.885 21.521 25.606 1.00 0.00 C ATOM 372 C PHE B 10 15.531 21.999 26.171 1.00 0.00 C ATOM 373 O PHE B 10 14.549 21.280 25.980 1.00 0.00 O ATOM 374 CB PHE B 10 17.618 20.557 26.568 1.00 0.00 C ATOM 375 CG PHE B 10 18.560 21.090 27.650 1.00 0.00 C ATOM 376 CD1 PHE B 10 18.555 22.435 28.071 1.00 0.00 C ATOM 377 CD2 PHE B 10 19.492 20.208 28.232 1.00 0.00 C ATOM 378 CE1 PHE B 10 19.485 22.903 29.008 1.00 0.00 C ATOM 379 CE2 PHE B 10 20.410 20.666 29.195 1.00 0.00 C ATOM 380 CZ PHE B 10 20.414 22.019 29.576 1.00 0.00 C ATOM 0 H PHE B 10 18.300 23.006 25.941 1.00 0.00 H new ATOM 0 HA PHE B 10 16.601 20.980 24.703 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.853 19.967 27.073 1.00 0.00 H new ATOM 0 HB3 PHE B 10 18.196 19.869 25.951 1.00 0.00 H new ATOM 0 HD1 PHE B 10 17.822 23.116 27.664 1.00 0.00 H new ATOM 0 HD2 PHE B 10 19.502 19.169 27.936 1.00 0.00 H new ATOM 0 HE1 PHE B 10 19.487 23.945 29.293 1.00 0.00 H new ATOM 0 HE2 PHE B 10 21.112 19.978 29.642 1.00 0.00 H new ATOM 0 HZ PHE B 10 21.129 22.376 30.303 1.00 0.00 H new ATOM 390 N GLU B 11 15.445 23.175 26.818 1.00 0.00 N ATOM 391 CA GLU B 11 14.202 23.741 27.362 1.00 0.00 C ATOM 392 C GLU B 11 13.737 24.933 26.509 1.00 0.00 C ATOM 393 O GLU B 11 12.621 24.925 25.994 1.00 0.00 O ATOM 394 CB GLU B 11 14.348 24.059 28.872 1.00 0.00 C ATOM 395 CG GLU B 11 14.955 25.401 29.338 1.00 0.00 C ATOM 396 CD GLU B 11 16.462 25.588 29.123 1.00 0.00 C ATOM 397 OE1 GLU B 11 16.941 25.322 28.002 1.00 0.00 O ATOM 398 OE2 GLU B 11 17.119 26.047 30.080 1.00 0.00 O ATOM 0 H GLU B 11 16.257 23.770 26.980 1.00 0.00 H new ATOM 0 HA GLU B 11 13.407 22.998 27.300 1.00 0.00 H new ATOM 0 HB2 GLU B 11 13.354 23.986 29.313 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.951 23.264 29.311 1.00 0.00 H new ATOM 0 HG2 GLU B 11 14.435 26.207 28.821 1.00 0.00 H new ATOM 0 HG3 GLU B 11 14.746 25.518 30.401 1.00 0.00 H new ATOM 405 N VAL B 12 14.634 25.903 26.299 1.00 0.00 N ATOM 406 CA VAL B 12 14.642 26.827 25.172 1.00 0.00 C ATOM 407 C VAL B 12 15.459 26.160 24.054 1.00 0.00 C ATOM 408 O VAL B 12 16.235 25.247 24.327 1.00 0.00 O ATOM 409 CB VAL B 12 15.211 28.194 25.632 1.00 0.00 C ATOM 410 CG1 VAL B 12 16.689 28.165 26.062 1.00 0.00 C ATOM 411 CG2 VAL B 12 15.043 29.279 24.563 1.00 0.00 C ATOM 0 H VAL B 12 15.408 26.068 26.943 1.00 0.00 H new ATOM 0 HA VAL B 12 13.643 27.035 24.789 1.00 0.00 H new ATOM 0 HB VAL B 12 14.615 28.431 26.513 1.00 0.00 H new ATOM 0 HG11 VAL B 12 16.999 29.165 26.367 1.00 0.00 H new ATOM 0 HG12 VAL B 12 16.811 27.476 26.898 1.00 0.00 H new ATOM 0 HG13 VAL B 12 17.305 27.834 25.226 1.00 0.00 H new ATOM 0 HG21 VAL B 12 15.456 30.219 24.930 1.00 0.00 H new ATOM 0 HG22 VAL B 12 15.569 28.981 23.656 1.00 0.00 H new ATOM 0 HG23 VAL B 12 13.984 29.410 24.341 1.00 0.00 H new ATOM 421 N ARG B 13 15.310 26.609 22.802 1.00 0.00 N ATOM 422 CA ARG B 13 16.149 26.170 21.685 1.00 0.00 C ATOM 423 C ARG B 13 17.628 26.550 21.876 1.00 0.00 C ATOM 424 O ARG B 13 17.967 27.262 22.815 1.00 0.00 O ATOM 425 CB ARG B 13 15.586 26.705 20.359 1.00 0.00 C ATOM 426 CG ARG B 13 15.592 28.238 20.197 1.00 0.00 C ATOM 427 CD ARG B 13 14.334 28.911 20.756 1.00 0.00 C ATOM 428 NE ARG B 13 14.187 30.280 20.244 1.00 0.00 N ATOM 429 CZ ARG B 13 13.153 31.095 20.507 1.00 0.00 C ATOM 430 NH1 ARG B 13 12.161 30.733 21.327 1.00 0.00 N ATOM 431 NH2 ARG B 13 13.102 32.302 19.939 1.00 0.00 N ATOM 0 H ARG B 13 14.600 27.291 22.536 1.00 0.00 H new ATOM 0 HA ARG B 13 16.123 25.081 21.656 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.160 26.270 19.541 1.00 0.00 H new ATOM 0 HB3 ARG B 13 14.560 26.351 20.253 1.00 0.00 H new ATOM 0 HG2 ARG B 13 16.468 28.646 20.700 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.688 28.484 19.140 1.00 0.00 H new ATOM 0 HD2 ARG B 13 13.456 28.324 20.488 1.00 0.00 H new ATOM 0 HD3 ARG B 13 14.383 28.931 21.845 1.00 0.00 H new ATOM 0 HE ARG B 13 14.928 30.639 19.642 1.00 0.00 H new ATOM 0 HH11 ARG B 13 12.177 29.815 21.772 1.00 0.00 H new ATOM 0 HH12 ARG B 13 11.389 31.374 21.507 1.00 0.00 H new ATOM 0 HH21 ARG B 13 13.846 32.601 19.309 1.00 0.00 H new ATOM 0 HH22 ARG B 13 12.319 32.925 20.135 1.00 0.00 H new ATOM 445 N HIS B 14 18.506 26.089 20.971 1.00 0.00 N ATOM 446 CA HIS B 14 19.925 26.446 20.927 1.00 0.00 C ATOM 447 C HIS B 14 20.098 27.971 20.978 1.00 0.00 C ATOM 448 O HIS B 14 19.325 28.701 20.355 1.00 0.00 O ATOM 449 CB HIS B 14 20.571 25.880 19.652 1.00 0.00 C ATOM 450 CG HIS B 14 21.192 24.513 19.793 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.487 24.200 19.450 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.606 23.359 20.238 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.671 22.895 19.687 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.557 22.334 20.183 1.00 0.00 N ATOM 0 H HIS B 14 18.237 25.440 20.231 1.00 0.00 H new ATOM 0 HA HIS B 14 20.420 26.014 21.796 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.813 25.837 18.870 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.339 26.576 19.314 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.183 24.847 19.081 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.585 23.257 20.574 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.593 22.364 19.503 1.00 0.00 H new ATOM 462 N GLN B 15 21.095 28.431 21.744 1.00 0.00 N ATOM 463 CA GLN B 15 21.251 29.832 22.135 1.00 0.00 C ATOM 464 C GLN B 15 22.519 30.490 21.590 1.00 0.00 C ATOM 465 O GLN B 15 22.534 31.715 21.471 1.00 0.00 O ATOM 466 CB GLN B 15 21.271 29.922 23.675 1.00 0.00 C ATOM 467 CG GLN B 15 19.916 29.643 24.339 1.00 0.00 C ATOM 468 CD GLN B 15 18.833 30.604 23.848 1.00 0.00 C ATOM 469 OE1 GLN B 15 18.712 31.716 24.352 1.00 0.00 O ATOM 470 NE2 GLN B 15 18.067 30.203 22.833 1.00 0.00 N ATOM 0 H GLN B 15 21.828 27.826 22.115 1.00 0.00 H new ATOM 0 HA GLN B 15 20.406 30.370 21.705 1.00 0.00 H new ATOM 0 HB2 GLN B 15 22.004 29.213 24.060 1.00 0.00 H new ATOM 0 HB3 GLN B 15 21.607 30.917 23.965 1.00 0.00 H new ATOM 0 HG2 GLN B 15 19.613 28.617 24.130 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.017 29.731 25.421 1.00 0.00 H new ATOM 0 HE21 GLN B 15 18.193 29.272 22.436 1.00 0.00 H new ATOM 0 HE22 GLN B 15 17.355 30.827 22.453 1.00 0.00 H new ATOM 479 N LYS B 16 23.571 29.717 21.288 1.00 0.00 N ATOM 480 CA LYS B 16 24.906 30.251 21.016 1.00 0.00 C ATOM 481 C LYS B 16 25.358 29.878 19.601 1.00 0.00 C ATOM 482 O LYS B 16 24.930 28.871 19.040 1.00 0.00 O ATOM 483 CB LYS B 16 25.898 29.732 22.073 1.00 0.00 C ATOM 484 CG LYS B 16 25.476 30.091 23.513 1.00 0.00 C ATOM 485 CD LYS B 16 26.385 29.471 24.581 1.00 0.00 C ATOM 486 CE LYS B 16 27.805 30.034 24.575 1.00 0.00 C ATOM 487 NZ LYS B 16 28.687 29.196 25.401 1.00 0.00 N ATOM 0 H LYS B 16 23.516 28.700 21.226 1.00 0.00 H new ATOM 0 HA LYS B 16 24.875 31.339 21.075 1.00 0.00 H new ATOM 0 HB2 LYS B 16 25.984 28.649 21.983 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.886 30.148 21.874 1.00 0.00 H new ATOM 0 HG2 LYS B 16 25.480 31.175 23.626 1.00 0.00 H new ATOM 0 HG3 LYS B 16 24.452 29.757 23.679 1.00 0.00 H new ATOM 0 HD2 LYS B 16 25.942 29.635 25.563 1.00 0.00 H new ATOM 0 HD3 LYS B 16 26.430 28.393 24.427 1.00 0.00 H new ATOM 0 HE2 LYS B 16 28.183 30.076 23.554 1.00 0.00 H new ATOM 0 HE3 LYS B 16 27.801 31.055 24.955 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 29.650 29.589 25.389 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 28.333 29.177 26.379 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 28.703 28.228 25.020 1.00 0.00 H new