USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.92! K(o=-2.9!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -95:sc= 0.397 USER MOD Single : A 11 SER OG : rot -25:sc= 0.309 USER MOD Single : A 14 ASN : amide:sc= -4.37! K(o=-4.4!,f=-0.11) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.191 -2.170 9.627 1.00 0.00 C HETATM 2 O ACE A 0 6.464 -2.841 8.892 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.824 -2.777 10.849 1.00 0.00 C HETATM 0 H1 ACE A 0 8.909 -2.711 10.768 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.493 -2.237 11.736 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.529 -3.823 10.930 1.00 0.00 H new ATOM 7 N MET A 1 7.464 -0.889 9.400 1.00 0.00 N ATOM 8 CA MET A 1 6.913 -0.180 8.251 1.00 0.00 C ATOM 9 C MET A 1 7.582 -0.640 6.959 1.00 0.00 C ATOM 10 O MET A 1 8.750 -1.030 6.959 1.00 0.00 O ATOM 11 CB MET A 1 7.090 1.329 8.425 1.00 0.00 C ATOM 12 CG MET A 1 8.544 1.770 8.490 1.00 0.00 C ATOM 13 SD MET A 1 8.721 3.541 8.776 1.00 0.00 S ATOM 14 CE MET A 1 10.504 3.707 8.779 1.00 0.00 C ATOM 0 H MET A 1 8.064 -0.320 9.997 1.00 0.00 H new ATOM 0 HA MET A 1 5.849 -0.407 8.188 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.601 1.841 7.597 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.583 1.643 9.338 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.050 1.225 9.287 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.042 1.505 7.557 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.772 4.750 8.945 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.925 3.093 9.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.902 3.379 7.819 1.00 0.00 H new ATOM 24 N ASN A 2 6.835 -0.593 5.859 1.00 0.00 N ATOM 25 CA ASN A 2 7.359 -1.008 4.563 1.00 0.00 C ATOM 26 C ASN A 2 6.885 -0.081 3.452 1.00 0.00 C ATOM 27 O ASN A 2 7.396 -0.145 2.333 1.00 0.00 O ATOM 28 CB ASN A 2 6.925 -2.440 4.240 1.00 0.00 C ATOM 29 CG ASN A 2 7.412 -2.901 2.877 1.00 0.00 C ATOM 30 OD1 ASN A 2 8.400 -3.629 2.773 1.00 0.00 O ATOM 31 ND2 ASN A 2 6.732 -2.462 1.818 1.00 0.00 N ATOM 0 H ASN A 2 5.867 -0.272 5.840 1.00 0.00 H new ATOM 0 HA ASN A 2 8.446 -0.960 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.308 -3.114 5.006 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.837 -2.503 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.025 -2.728 0.878 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.919 -1.860 1.948 1.00 0.00 H new ATOM 38 N TRP A 3 5.922 0.787 3.764 1.00 0.00 N ATOM 39 CA TRP A 3 5.371 1.699 2.773 1.00 0.00 C ATOM 40 C TRP A 3 6.430 2.122 1.772 1.00 0.00 C ATOM 41 O TRP A 3 6.360 1.734 0.607 1.00 0.00 O ATOM 42 CB TRP A 3 4.733 2.918 3.443 1.00 0.00 C ATOM 43 CG TRP A 3 5.631 3.655 4.387 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.894 3.347 5.684 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.372 4.836 4.099 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.745 4.280 6.229 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.054 5.206 5.268 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.518 5.612 2.960 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.871 6.330 5.326 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.328 6.729 3.008 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.996 7.081 4.188 1.00 0.00 C ATOM 0 H TRP A 3 5.511 0.874 4.694 1.00 0.00 H new ATOM 0 HA TRP A 3 4.590 1.168 2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.399 3.608 2.668 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.845 2.594 3.986 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.493 2.494 6.210 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.089 4.282 7.189 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.005 5.347 2.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.388 6.600 6.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.448 7.339 2.125 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.621 7.961 4.200 1.00 0.00 H new ATOM 62 N THR A 4 7.428 2.865 2.251 1.00 0.00 N ATOM 63 CA THR A 4 8.516 3.369 1.419 1.00 0.00 C ATOM 64 C THR A 4 8.151 3.328 -0.064 1.00 0.00 C ATOM 65 O THR A 4 8.943 2.891 -0.900 1.00 0.00 O ATOM 66 CB THR A 4 9.811 2.566 1.650 1.00 0.00 C ATOM 67 OG1 THR A 4 9.995 2.329 3.051 1.00 0.00 O ATOM 68 CG2 THR A 4 11.019 3.314 1.102 1.00 0.00 C ATOM 0 H THR A 4 7.503 3.134 3.232 1.00 0.00 H new ATOM 0 HA THR A 4 8.683 4.406 1.710 1.00 0.00 H new ATOM 0 HB THR A 4 9.720 1.615 1.125 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.819 1.817 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.921 2.727 1.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.893 3.474 0.031 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.110 4.277 1.605 1.00 0.00 H new ATOM 76 N GLY A 5 6.944 3.791 -0.386 1.00 0.00 N ATOM 77 CA GLY A 5 6.492 3.770 -1.761 1.00 0.00 C ATOM 78 C GLY A 5 5.135 4.428 -1.950 1.00 0.00 C ATOM 79 O GLY A 5 4.415 4.107 -2.891 1.00 0.00 O ATOM 0 H GLY A 5 6.276 4.178 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.226 4.278 -2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.440 2.737 -2.105 1.00 0.00 H new ATOM 83 N LEU A 6 4.779 5.332 -1.043 1.00 0.00 N ATOM 84 CA LEU A 6 3.507 6.048 -1.124 1.00 0.00 C ATOM 85 C LEU A 6 3.731 7.495 -1.544 1.00 0.00 C ATOM 86 O LEU A 6 2.895 8.365 -1.304 1.00 0.00 O ATOM 87 CB LEU A 6 2.800 6.016 0.228 1.00 0.00 C ATOM 88 CG LEU A 6 3.712 6.248 1.434 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.148 7.703 1.525 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.029 5.818 2.719 1.00 0.00 C ATOM 0 H LEU A 6 5.354 5.588 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 6 2.885 5.555 -1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.017 6.774 0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.308 5.050 0.342 1.00 0.00 H new ATOM 0 HG LEU A 6 4.604 5.636 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.795 7.835 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.692 7.977 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.270 8.340 1.627 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.697 5.993 3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.114 6.395 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.784 4.757 2.664 1.00 0.00 H new ATOM 102 N TYR A 7 4.867 7.734 -2.180 1.00 0.00 N ATOM 103 CA TYR A 7 5.236 9.071 -2.620 1.00 0.00 C ATOM 104 C TYR A 7 5.969 9.061 -3.965 1.00 0.00 C ATOM 105 O TYR A 7 5.702 9.900 -4.826 1.00 0.00 O ATOM 106 CB TYR A 7 6.121 9.724 -1.558 1.00 0.00 C ATOM 107 CG TYR A 7 7.316 8.879 -1.193 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.139 7.572 -0.781 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.612 9.369 -1.284 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.197 6.772 -0.471 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.694 8.570 -0.965 1.00 0.00 C ATOM 112 CZ TYR A 7 9.481 7.268 -0.560 1.00 0.00 C ATOM 113 OH TYR A 7 10.552 6.461 -0.247 1.00 0.00 O ATOM 0 H TYR A 7 5.554 7.014 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 7 4.317 9.641 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.464 10.692 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.528 9.912 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.138 7.175 -0.703 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.777 10.386 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.031 5.752 -0.156 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.698 8.962 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 7 11.385 6.964 -0.363 1.00 0.00 H new ATOM 123 N THR A 8 6.891 8.113 -4.144 1.00 0.00 N ATOM 124 CA THR A 8 7.670 8.036 -5.382 1.00 0.00 C ATOM 125 C THR A 8 7.450 6.730 -6.139 1.00 0.00 C ATOM 126 O THR A 8 8.234 6.381 -7.023 1.00 0.00 O ATOM 127 CB THR A 8 9.176 8.187 -5.099 1.00 0.00 C ATOM 128 OG1 THR A 8 9.583 7.249 -4.094 1.00 0.00 O ATOM 129 CG2 THR A 8 9.502 9.602 -4.644 1.00 0.00 C ATOM 0 H THR A 8 7.115 7.395 -3.455 1.00 0.00 H new ATOM 0 HA THR A 8 7.318 8.859 -6.004 1.00 0.00 H new ATOM 0 HB THR A 8 9.719 7.986 -6.022 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.565 7.683 -3.215 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.571 9.685 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.219 10.309 -5.424 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.949 9.827 -3.732 1.00 0.00 H new ATOM 137 N LEU A 9 6.385 6.017 -5.805 1.00 0.00 N ATOM 138 CA LEU A 9 6.079 4.752 -6.470 1.00 0.00 C ATOM 139 C LEU A 9 4.586 4.499 -6.489 1.00 0.00 C ATOM 140 O LEU A 9 4.007 4.137 -7.513 1.00 0.00 O ATOM 141 CB LEU A 9 6.801 3.596 -5.778 1.00 0.00 C ATOM 142 CG LEU A 9 8.307 3.527 -6.043 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.939 2.413 -5.230 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.582 3.326 -7.527 1.00 0.00 C ATOM 0 H LEU A 9 5.719 6.288 -5.082 1.00 0.00 H new ATOM 0 HA LEU A 9 6.429 4.819 -7.500 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.639 3.677 -4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.347 2.659 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 9 8.753 4.473 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.010 2.378 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.775 2.599 -4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.487 1.460 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.658 3.280 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.122 2.395 -7.859 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.163 4.159 -8.091 1.00 0.00 H new ATOM 156 N LEU A 10 3.981 4.700 -5.339 1.00 0.00 N ATOM 157 CA LEU A 10 2.546 4.514 -5.160 1.00 0.00 C ATOM 158 C LEU A 10 2.107 3.118 -5.591 1.00 0.00 C ATOM 159 O LEU A 10 0.914 2.845 -5.729 1.00 0.00 O ATOM 160 CB LEU A 10 1.791 5.591 -5.934 1.00 0.00 C ATOM 161 CG LEU A 10 2.434 6.982 -5.872 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.452 8.046 -6.341 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.933 7.288 -4.463 1.00 0.00 C ATOM 0 H LEU A 10 4.467 4.999 -4.494 1.00 0.00 H new ATOM 0 HA LEU A 10 2.312 4.609 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.714 5.285 -6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.775 5.656 -5.545 1.00 0.00 H new ATOM 0 HG LEU A 10 3.294 6.991 -6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.926 9.026 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.155 7.839 -7.369 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.570 8.035 -5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.385 8.280 -4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.096 7.258 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.675 6.545 -4.171 1.00 0.00 H new ATOM 175 N SER A 11 3.084 2.242 -5.796 1.00 0.00 N ATOM 176 CA SER A 11 2.816 0.865 -6.183 1.00 0.00 C ATOM 177 C SER A 11 3.166 -0.057 -5.024 1.00 0.00 C ATOM 178 O SER A 11 2.935 -1.266 -5.075 1.00 0.00 O ATOM 179 CB SER A 11 3.628 0.487 -7.423 1.00 0.00 C ATOM 180 OG SER A 11 3.372 -0.850 -7.814 1.00 0.00 O ATOM 0 H SER A 11 4.075 2.465 -5.699 1.00 0.00 H new ATOM 0 HA SER A 11 1.759 0.761 -6.426 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.381 1.162 -8.242 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.691 0.611 -7.217 1.00 0.00 H new ATOM 0 HG SER A 11 3.075 -1.367 -7.036 1.00 0.00 H new ATOM 186 N ARG A 12 3.728 0.541 -3.978 1.00 0.00 N ATOM 187 CA ARG A 12 4.123 -0.188 -2.783 1.00 0.00 C ATOM 188 C ARG A 12 3.098 0.010 -1.676 1.00 0.00 C ATOM 189 O ARG A 12 3.283 -0.449 -0.549 1.00 0.00 O ATOM 190 CB ARG A 12 5.493 0.296 -2.308 1.00 0.00 C ATOM 191 CG ARG A 12 6.643 -0.146 -3.198 1.00 0.00 C ATOM 192 CD ARG A 12 7.971 0.409 -2.708 1.00 0.00 C ATOM 193 NE ARG A 12 9.102 -0.147 -3.445 1.00 0.00 N ATOM 194 CZ ARG A 12 10.372 0.028 -3.091 1.00 0.00 C ATOM 195 NH1 ARG A 12 10.671 0.744 -2.015 1.00 0.00 N ATOM 196 NH2 ARG A 12 11.344 -0.512 -3.813 1.00 0.00 N ATOM 0 H ARG A 12 3.921 1.542 -3.937 1.00 0.00 H new ATOM 0 HA ARG A 12 4.178 -1.249 -3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.485 1.385 -2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.667 -0.071 -1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.689 -1.235 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.463 0.188 -4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.970 1.494 -2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.086 0.189 -1.647 1.00 0.00 H new ATOM 0 HE ARG A 12 8.907 -0.701 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.926 1.162 -1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.646 0.877 -1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.118 -1.063 -4.641 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.317 -0.377 -3.540 1.00 0.00 H new ATOM 210 N VAL A 13 2.017 0.696 -2.013 1.00 0.00 N ATOM 211 CA VAL A 13 0.956 0.975 -1.062 1.00 0.00 C ATOM 212 C VAL A 13 -0.146 -0.077 -1.163 1.00 0.00 C ATOM 213 O VAL A 13 0.132 -1.275 -1.225 1.00 0.00 O ATOM 214 CB VAL A 13 0.369 2.381 -1.301 1.00 0.00 C ATOM 215 CG1 VAL A 13 -0.227 2.937 -0.018 1.00 0.00 C ATOM 216 CG2 VAL A 13 1.433 3.321 -1.850 1.00 0.00 C ATOM 0 H VAL A 13 1.852 1.072 -2.947 1.00 0.00 H new ATOM 0 HA VAL A 13 1.381 0.940 -0.059 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.427 2.298 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.636 3.930 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.022 2.277 0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.549 3.004 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.999 4.308 -2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.253 3.398 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.810 2.931 -2.796 1.00 0.00 H new ATOM 226 N ASN A 14 -1.392 0.374 -1.177 1.00 0.00 N ATOM 227 CA ASN A 14 -2.535 -0.529 -1.267 1.00 0.00 C ATOM 228 C ASN A 14 -3.341 -0.271 -2.536 1.00 0.00 C ATOM 229 O ASN A 14 -4.383 -0.890 -2.758 1.00 0.00 O ATOM 230 CB ASN A 14 -3.431 -0.378 -0.033 1.00 0.00 C ATOM 231 CG ASN A 14 -3.675 1.073 0.345 1.00 0.00 C ATOM 232 OD1 ASN A 14 -3.850 1.394 1.520 1.00 0.00 O ATOM 233 ND2 ASN A 14 -3.693 1.957 -0.646 1.00 0.00 N ATOM 0 H ASN A 14 -1.640 1.362 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.155 -1.550 -1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.388 -0.865 -0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.972 -0.896 0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.856 2.944 -0.446 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.543 1.649 -1.607 1.00 0.00 H new ATOM 240 N ARG A 15 -2.853 0.646 -3.365 1.00 0.00 N ATOM 241 CA ARG A 15 -3.528 0.986 -4.612 1.00 0.00 C ATOM 242 C ARG A 15 -3.178 -0.013 -5.711 1.00 0.00 C ATOM 243 O ARG A 15 -2.202 -0.756 -5.599 1.00 0.00 O ATOM 244 CB ARG A 15 -3.149 2.401 -5.052 1.00 0.00 C ATOM 245 CG ARG A 15 -3.557 3.476 -4.058 1.00 0.00 C ATOM 246 CD ARG A 15 -3.143 4.860 -4.530 1.00 0.00 C ATOM 247 NE ARG A 15 -3.530 5.901 -3.582 1.00 0.00 N ATOM 248 CZ ARG A 15 -3.190 7.180 -3.711 1.00 0.00 C ATOM 249 NH1 ARG A 15 -2.458 7.573 -4.745 1.00 0.00 N ATOM 250 NH2 ARG A 15 -3.580 8.067 -2.806 1.00 0.00 N ATOM 0 H ARG A 15 -1.993 1.167 -3.196 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.603 0.943 -4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.071 2.449 -5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.616 2.611 -6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.637 3.448 -3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.101 3.269 -3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.063 4.885 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.599 5.064 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.093 5.632 -2.775 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.155 6.894 -5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.198 8.555 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.142 7.769 -2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.318 9.048 -2.907 1.00 0.00 H new ATOM 264 N HIS A 16 -3.981 -0.024 -6.770 1.00 0.00 N ATOM 265 CA HIS A 16 -3.757 -0.933 -7.888 1.00 0.00 C ATOM 266 C HIS A 16 -4.230 -0.314 -9.199 1.00 0.00 C ATOM 267 O HIS A 16 -5.241 0.388 -9.235 1.00 0.00 O ATOM 268 CB HIS A 16 -4.481 -2.259 -7.645 1.00 0.00 C ATOM 269 CG HIS A 16 -5.959 -2.107 -7.452 1.00 0.00 C ATOM 270 ND1 HIS A 16 -6.526 -1.705 -6.260 1.00 0.00 N ATOM 271 CD2 HIS A 16 -6.989 -2.303 -8.309 1.00 0.00 C ATOM 272 CE1 HIS A 16 -7.840 -1.662 -6.393 1.00 0.00 C ATOM 273 NE2 HIS A 16 -8.146 -2.020 -7.626 1.00 0.00 N ATOM 0 H HIS A 16 -4.792 0.586 -6.877 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.686 -1.119 -7.963 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.299 -2.923 -8.490 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.055 -2.740 -6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.914 -2.622 -9.338 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.544 -1.382 -5.623 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.089 -2.077 -8.009 1.00 0.00 H new ATOM 282 N SER A 17 -3.493 -0.579 -10.272 1.00 0.00 N ATOM 283 CA SER A 17 -3.836 -0.049 -11.588 1.00 0.00 C ATOM 284 C SER A 17 -4.359 -1.154 -12.499 1.00 0.00 C ATOM 285 O SER A 17 -3.840 -2.271 -12.497 1.00 0.00 O ATOM 286 CB SER A 17 -2.618 0.619 -12.225 1.00 0.00 C ATOM 287 OG SER A 17 -2.930 1.133 -13.509 1.00 0.00 O ATOM 0 H SER A 17 -2.653 -1.158 -10.257 1.00 0.00 H new ATOM 0 HA SER A 17 -4.623 0.694 -11.459 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.265 1.426 -11.583 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.805 -0.102 -12.307 1.00 0.00 H new ATOM 0 HG SER A 17 -2.135 1.557 -13.894 1.00 0.00 H new ATOM 293 N THR A 18 -5.389 -0.837 -13.277 1.00 0.00 N ATOM 294 CA THR A 18 -5.982 -1.803 -14.193 1.00 0.00 C ATOM 295 C THR A 18 -5.097 -2.012 -15.418 1.00 0.00 C ATOM 296 O THR A 18 -4.955 -1.118 -16.253 1.00 0.00 O ATOM 297 CB THR A 18 -7.382 -1.355 -14.654 1.00 0.00 C ATOM 298 OG1 THR A 18 -8.220 -1.116 -13.516 1.00 0.00 O ATOM 299 CG2 THR A 18 -8.024 -2.407 -15.546 1.00 0.00 C ATOM 0 H THR A 18 -5.830 0.083 -13.291 1.00 0.00 H new ATOM 0 HA THR A 18 -6.072 -2.743 -13.648 1.00 0.00 H new ATOM 0 HB THR A 18 -7.271 -0.434 -15.226 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.107 -0.830 -13.818 1.00 0.00 H new ATOM 0 HG21 THR A 18 -9.011 -2.066 -15.858 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.401 -2.567 -16.426 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.120 -3.342 -14.994 1.00 0.00 H new ATOM 307 N ALA A 19 -4.500 -3.196 -15.516 1.00 0.00 N ATOM 308 CA ALA A 19 -3.629 -3.523 -16.637 1.00 0.00 C ATOM 309 C ALA A 19 -4.395 -4.262 -17.729 1.00 0.00 C ATOM 310 O ALA A 19 -5.040 -5.277 -17.470 1.00 0.00 O ATOM 311 CB ALA A 19 -2.449 -4.356 -16.161 1.00 0.00 C ATOM 0 H ALA A 19 -4.604 -3.945 -14.831 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.255 -2.591 -17.060 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.806 -4.594 -17.008 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.881 -3.792 -15.421 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.813 -5.280 -15.712 1.00 0.00 H new ATOM 317 N ILE A 20 -4.317 -3.745 -18.952 1.00 0.00 N ATOM 318 CA ILE A 20 -5.003 -4.356 -20.084 1.00 0.00 C ATOM 319 C ILE A 20 -4.065 -5.273 -20.865 1.00 0.00 C ATOM 320 O ILE A 20 -2.894 -4.952 -21.069 1.00 0.00 O ATOM 321 CB ILE A 20 -5.577 -3.286 -21.037 1.00 0.00 C ATOM 322 CG1 ILE A 20 -6.313 -3.945 -22.208 1.00 0.00 C ATOM 323 CG2 ILE A 20 -4.469 -2.376 -21.547 1.00 0.00 C ATOM 324 CD1 ILE A 20 -7.530 -4.742 -21.790 1.00 0.00 C ATOM 0 H ILE A 20 -3.786 -2.905 -19.183 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.825 -4.946 -19.678 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.292 -2.680 -20.481 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.620 -3.173 -22.914 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.622 -4.603 -22.736 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.892 -1.628 -22.217 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.990 -1.878 -20.704 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.730 -2.969 -22.086 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.999 -5.179 -22.672 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.228 -5.537 -21.108 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.241 -4.085 -21.289 1.00 0.00 H new ATOM 336 N GLY A 21 -4.588 -6.417 -21.295 1.00 0.00 N ATOM 337 CA GLY A 21 -3.786 -7.365 -22.048 1.00 0.00 C ATOM 338 C GLY A 21 -3.852 -7.118 -23.542 1.00 0.00 C ATOM 339 O GLY A 21 -4.930 -6.899 -24.095 1.00 0.00 O ATOM 0 H GLY A 21 -5.553 -6.705 -21.135 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.749 -7.303 -21.718 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.129 -8.377 -21.834 1.00 0.00 H new ATOM 343 N ARG A 22 -2.695 -7.156 -24.197 1.00 0.00 N ATOM 344 CA ARG A 22 -2.625 -6.936 -25.637 1.00 0.00 C ATOM 345 C ARG A 22 -2.734 -8.255 -26.395 1.00 0.00 C ATOM 346 O ARG A 22 -1.684 -8.894 -26.624 1.00 0.00 O ATOM 347 CB ARG A 22 -1.317 -6.229 -26.001 1.00 0.00 C ATOM 348 CG ARG A 22 -1.126 -4.895 -25.296 1.00 0.00 C ATOM 349 CD ARG A 22 -2.197 -3.891 -25.693 1.00 0.00 C ATOM 350 NE ARG A 22 -2.192 -3.622 -27.128 1.00 0.00 N ATOM 351 CZ ARG A 22 -3.029 -2.778 -27.723 1.00 0.00 C ATOM 352 NH1 ARG A 22 -3.935 -2.121 -27.009 1.00 0.00 N ATOM 353 NH2 ARG A 22 -2.962 -2.589 -29.033 1.00 0.00 N ATOM 354 OXT ARG A 22 -3.867 -8.639 -26.754 1.00 0.00 O ATOM 0 H ARG A 22 -1.794 -7.337 -23.753 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.465 -6.303 -25.926 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.480 -6.883 -25.755 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.289 -6.068 -27.079 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.151 -5.047 -24.217 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.142 -4.493 -25.538 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.176 -4.270 -25.399 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.040 -2.959 -25.149 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.508 -4.109 -27.707 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.990 -2.263 -26.000 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.576 -1.474 -27.469 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.268 -3.091 -29.586 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.605 -1.941 -29.488 1.00 0.00 H new TER 368 ARG A 22