USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 5 GLN : amide:sc= 0.383 K(o=0.097,f=-7.3!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -129:sc= -0.287 (180deg=-1.77!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -177:sc= 0 (180deg=-0.0146) USER MOD Single : A 9 GLN : amide:sc= 0.00933 K(o=0.0093,f=-3!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 154:sc= -0.174 (180deg=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.127) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -1.621 -4.561 -1.142 1.00 0.00 N ATOM 25 CA TYR A 3 -2.363 -3.609 -1.966 1.00 0.00 C ATOM 26 C TYR A 3 -3.659 -3.025 -1.380 1.00 0.00 C ATOM 27 O TYR A 3 -4.572 -3.759 -0.999 1.00 0.00 O ATOM 28 CB TYR A 3 -2.525 -4.111 -3.405 1.00 0.00 C ATOM 29 CG TYR A 3 -1.322 -3.921 -4.307 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.304 -2.852 -5.225 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.253 -4.836 -4.275 1.00 0.00 C ATOM 32 CE1 TYR A 3 -0.247 -2.728 -6.146 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.821 -4.694 -5.174 1.00 0.00 C ATOM 34 CZ TYR A 3 0.809 -3.664 -6.136 1.00 0.00 C ATOM 35 OH TYR A 3 1.798 -3.594 -7.063 1.00 0.00 O ATOM 0 HA TYR A 3 -1.717 -2.731 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.769 -5.173 -3.374 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.377 -3.601 -3.854 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.103 -2.126 -5.222 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.257 -5.647 -3.561 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.244 -1.917 -6.860 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.657 -5.376 -5.126 1.00 0.00 H new ATOM 0 HH TYR A 3 2.443 -4.315 -6.908 1.00 0.00 H new ATOM 45 N CYS A 4 -3.771 -1.694 -1.386 1.00 0.00 N ATOM 46 CA CYS A 4 -4.804 -0.960 -0.656 1.00 0.00 C ATOM 47 C CYS A 4 -6.240 -1.415 -0.966 1.00 0.00 C ATOM 48 O CYS A 4 -7.054 -1.559 -0.055 1.00 0.00 O ATOM 49 CB CYS A 4 -4.700 0.521 -1.022 1.00 0.00 C ATOM 50 SG CYS A 4 -3.094 1.348 -0.884 1.00 0.00 S ATOM 0 H CYS A 4 -3.136 -1.088 -1.906 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.625 -1.152 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.039 0.630 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.406 1.066 -0.395 1.00 0.00 H new ATOM 55 N GLN A 5 -6.543 -1.635 -2.254 1.00 0.00 N ATOM 56 CA GLN A 5 -7.885 -1.949 -2.766 1.00 0.00 C ATOM 57 C GLN A 5 -8.228 -3.453 -2.688 1.00 0.00 C ATOM 58 O GLN A 5 -9.257 -3.911 -3.202 1.00 0.00 O ATOM 59 CB GLN A 5 -8.050 -1.316 -4.165 1.00 0.00 C ATOM 60 CG GLN A 5 -7.623 -2.113 -5.412 1.00 0.00 C ATOM 61 CD GLN A 5 -6.156 -2.518 -5.477 1.00 0.00 C ATOM 62 OE1 GLN A 5 -5.638 -3.212 -4.618 1.00 0.00 O ATOM 63 NE2 GLN A 5 -5.469 -2.266 -6.561 1.00 0.00 N ATOM 0 H GLN A 5 -5.839 -1.598 -2.991 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.635 -1.499 -2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.103 -1.060 -4.286 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.491 -0.380 -4.168 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.231 -3.016 -5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.854 -1.518 -6.296 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.873 -1.689 -7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.529 -2.647 -6.669 1.00 0.00 H new ATOM 72 N LYS A 6 -7.319 -4.220 -2.077 1.00 0.00 N ATOM 73 CA LYS A 6 -7.226 -5.680 -2.092 1.00 0.00 C ATOM 74 C LYS A 6 -6.906 -6.268 -0.705 1.00 0.00 C ATOM 75 O LYS A 6 -6.919 -7.489 -0.572 1.00 0.00 O ATOM 76 CB LYS A 6 -6.205 -6.003 -3.197 1.00 0.00 C ATOM 77 CG LYS A 6 -5.952 -7.472 -3.556 1.00 0.00 C ATOM 78 CD LYS A 6 -4.953 -7.622 -4.723 1.00 0.00 C ATOM 79 CE LYS A 6 -5.439 -7.105 -6.090 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.250 -5.643 -6.290 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.575 -3.803 -1.518 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.178 -6.159 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.526 -5.491 -4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.251 -5.565 -2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.568 -7.997 -2.681 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.896 -7.947 -3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.035 -7.095 -4.461 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.697 -8.677 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.909 -7.640 -6.878 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.497 -7.342 -6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.145 -5.217 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.955 -5.205 -5.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.518 -5.483 -7.011 1.00 0.00 H new ATOM 94 N TRP A 7 -6.748 -5.441 0.339 1.00 0.00 N ATOM 95 CA TRP A 7 -6.430 -5.881 1.712 1.00 0.00 C ATOM 96 C TRP A 7 -7.002 -5.006 2.861 1.00 0.00 C ATOM 97 O TRP A 7 -6.858 -5.354 4.030 1.00 0.00 O ATOM 98 CB TRP A 7 -4.908 -6.107 1.794 1.00 0.00 C ATOM 99 CG TRP A 7 -4.330 -6.564 3.103 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.448 -7.814 3.610 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.770 -5.756 4.190 1.00 0.00 C ATOM 102 NE1 TRP A 7 -3.885 -7.862 4.870 1.00 0.00 N ATOM 103 CE2 TRP A 7 -3.414 -6.629 5.259 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.485 -4.383 4.364 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.756 -6.183 6.413 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -2.845 -3.918 5.532 1.00 0.00 C ATOM 107 CH2 TRP A 7 -2.463 -4.816 6.545 1.00 0.00 C ATOM 0 H TRP A 7 -6.839 -4.429 0.255 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.959 -6.817 1.891 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.639 -6.842 1.036 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.417 -5.173 1.521 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.913 -8.648 3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.826 -8.705 5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.761 -3.680 3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.478 -6.880 7.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.647 -2.863 5.649 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.946 -4.455 7.422 1.00 0.00 H new ATOM 118 N MET A 8 -7.759 -3.943 2.557 1.00 0.00 N ATOM 119 CA MET A 8 -8.428 -3.050 3.524 1.00 0.00 C ATOM 120 C MET A 8 -7.461 -2.406 4.534 1.00 0.00 C ATOM 121 O MET A 8 -7.471 -2.714 5.727 1.00 0.00 O ATOM 122 CB MET A 8 -9.622 -3.742 4.217 1.00 0.00 C ATOM 123 CG MET A 8 -10.664 -4.249 3.217 1.00 0.00 C ATOM 124 SD MET A 8 -12.197 -4.907 3.931 1.00 0.00 S ATOM 125 CE MET A 8 -11.575 -6.376 4.799 1.00 0.00 C ATOM 0 H MET A 8 -7.932 -3.667 1.590 1.00 0.00 H new ATOM 0 HA MET A 8 -8.829 -2.223 2.938 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.257 -4.579 4.813 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.094 -3.042 4.906 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.922 -3.431 2.545 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.206 -5.029 2.609 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.410 -6.917 5.244 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.058 -7.025 4.092 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.882 -6.069 5.583 1.00 0.00 H new ATOM 135 N GLN A 9 -6.688 -1.416 4.071 1.00 0.00 N ATOM 136 CA GLN A 9 -5.616 -0.738 4.829 1.00 0.00 C ATOM 137 C GLN A 9 -6.055 0.013 6.116 1.00 0.00 C ATOM 138 O GLN A 9 -5.212 0.636 6.757 1.00 0.00 O ATOM 139 CB GLN A 9 -4.889 0.238 3.868 1.00 0.00 C ATOM 140 CG GLN A 9 -5.639 1.572 3.666 1.00 0.00 C ATOM 141 CD GLN A 9 -5.191 2.378 2.450 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.883 2.426 1.449 1.00 0.00 O ATOM 143 NE2 GLN A 9 -3.967 2.860 2.394 1.00 0.00 N ATOM 0 H GLN A 9 -6.791 -1.048 3.125 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.963 -1.530 5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.893 0.445 4.258 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.758 -0.247 2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.705 1.363 3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.510 2.184 4.558 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.369 2.831 3.220 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.617 3.263 1.525 1.00 0.00 H new ATOM 152 N THR A 10 -7.350 0.060 6.455 1.00 0.00 N ATOM 153 CA THR A 10 -8.005 1.156 7.198 1.00 0.00 C ATOM 154 C THR A 10 -7.874 2.489 6.457 1.00 0.00 C ATOM 155 O THR A 10 -6.876 3.199 6.579 1.00 0.00 O ATOM 156 CB THR A 10 -7.545 1.248 8.658 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.704 -0.004 9.291 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.374 2.245 9.464 1.00 0.00 C ATOM 0 H THR A 10 -7.998 -0.689 6.213 1.00 0.00 H new ATOM 0 HA THR A 10 -9.067 0.914 7.243 1.00 0.00 H new ATOM 0 HB THR A 10 -6.503 1.568 8.632 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.407 0.060 10.223 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.010 2.274 10.491 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.285 3.236 9.019 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.420 1.937 9.458 1.00 0.00 H new ATOM 166 N CYS A 11 -8.869 2.808 5.631 1.00 0.00 N ATOM 167 CA CYS A 11 -8.868 3.968 4.743 1.00 0.00 C ATOM 168 C CYS A 11 -9.643 5.147 5.353 1.00 0.00 C ATOM 169 O CYS A 11 -10.816 5.372 5.061 1.00 0.00 O ATOM 170 CB CYS A 11 -9.323 3.545 3.344 1.00 0.00 C ATOM 171 SG CYS A 11 -8.418 4.391 2.030 1.00 0.00 S ATOM 0 H CYS A 11 -9.721 2.251 5.559 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.854 4.351 4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.192 2.468 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.388 3.750 3.236 1.00 0.00 H new ATOM 176 N ASP A 12 -8.989 5.830 6.292 1.00 0.00 N ATOM 177 CA ASP A 12 -9.412 7.111 6.866 1.00 0.00 C ATOM 178 C ASP A 12 -9.347 8.304 5.881 1.00 0.00 C ATOM 179 O ASP A 12 -8.746 8.206 4.810 1.00 0.00 O ATOM 180 CB ASP A 12 -8.541 7.399 8.099 1.00 0.00 C ATOM 181 CG ASP A 12 -8.734 6.431 9.267 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.886 6.057 9.569 1.00 0.00 O ATOM 183 OD2 ASP A 12 -7.729 6.093 9.939 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.113 5.493 6.692 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.465 7.012 7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.494 7.378 7.798 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.752 8.410 8.446 1.00 0.00 H new ATOM 188 N SER A 13 -9.836 9.484 6.287 1.00 0.00 N ATOM 189 CA SER A 13 -9.814 10.721 5.473 1.00 0.00 C ATOM 190 C SER A 13 -8.418 11.143 4.976 1.00 0.00 C ATOM 191 O SER A 13 -8.287 11.784 3.933 1.00 0.00 O ATOM 192 CB SER A 13 -10.457 11.861 6.270 1.00 0.00 C ATOM 193 OG SER A 13 -10.416 13.083 5.555 1.00 0.00 O ATOM 0 H SER A 13 -10.266 9.614 7.203 1.00 0.00 H new ATOM 0 HA SER A 13 -10.384 10.500 4.570 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.492 11.607 6.499 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.939 11.978 7.222 1.00 0.00 H new ATOM 0 HG SER A 13 -10.835 13.789 6.090 1.00 0.00 H new ATOM 199 N GLU A 14 -7.354 10.764 5.687 1.00 0.00 N ATOM 200 CA GLU A 14 -5.960 11.078 5.324 1.00 0.00 C ATOM 201 C GLU A 14 -5.250 9.961 4.541 1.00 0.00 C ATOM 202 O GLU A 14 -4.119 10.150 4.089 1.00 0.00 O ATOM 203 CB GLU A 14 -5.167 11.384 6.602 1.00 0.00 C ATOM 204 CG GLU A 14 -5.718 12.591 7.372 1.00 0.00 C ATOM 205 CD GLU A 14 -5.185 12.606 8.794 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.992 12.926 9.002 1.00 0.00 O ATOM 207 OE2 GLU A 14 -5.967 12.259 9.708 1.00 0.00 O1- ATOM 0 H GLU A 14 -7.432 10.221 6.547 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.998 11.941 4.659 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.181 10.508 7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.125 11.571 6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.437 13.513 6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.807 12.554 7.386 1.00 0.00 H new ATOM 214 N ARG A 15 -5.843 8.766 4.439 1.00 0.00 N ATOM 215 CA ARG A 15 -5.180 7.571 3.895 1.00 0.00 C ATOM 216 C ARG A 15 -5.206 7.519 2.371 1.00 0.00 C ATOM 217 O ARG A 15 -6.252 7.689 1.751 1.00 0.00 O ATOM 218 CB ARG A 15 -5.785 6.310 4.533 1.00 0.00 C ATOM 219 CG ARG A 15 -5.037 5.945 5.827 1.00 0.00 C ATOM 220 CD ARG A 15 -3.869 5.039 5.393 1.00 0.00 C ATOM 221 NE ARG A 15 -3.001 4.847 6.550 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.170 3.933 7.486 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.241 3.216 7.637 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.214 3.692 8.323 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.805 8.598 4.734 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.123 7.622 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.840 6.477 4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.732 5.479 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.672 6.839 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.694 5.428 6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.242 4.081 5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.316 5.495 4.572 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.199 5.470 6.643 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.031 3.340 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.292 2.528 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.336 4.207 8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.338 2.987 9.049 1.00 0.00 H new ATOM 238 N LYS A 16 -4.057 7.225 1.756 1.00 0.00 N ATOM 239 CA LYS A 16 -3.943 7.060 0.299 1.00 0.00 C ATOM 240 C LYS A 16 -4.437 5.664 -0.107 1.00 0.00 C ATOM 241 O LYS A 16 -3.740 4.667 0.084 1.00 0.00 O ATOM 242 CB LYS A 16 -2.497 7.324 -0.180 1.00 0.00 C ATOM 243 CG LYS A 16 -1.821 8.585 0.392 1.00 0.00 C ATOM 244 CD LYS A 16 -2.567 9.922 0.228 1.00 0.00 C ATOM 245 CE LYS A 16 -2.249 10.699 -1.061 1.00 0.00 C ATOM 246 NZ LYS A 16 -3.019 10.233 -2.240 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.176 7.094 2.253 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.576 7.799 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.886 6.459 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.503 7.399 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.650 8.423 1.456 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.842 8.685 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.639 9.727 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.333 10.557 1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.455 11.757 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.184 10.611 -1.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.756 10.799 -3.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.805 9.231 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.037 10.342 -2.055 1.00 0.00 H new ATOM 260 N CYS A 17 -5.620 5.605 -0.717 1.00 0.00 N ATOM 261 CA CYS A 17 -6.084 4.430 -1.456 1.00 0.00 C ATOM 262 C CYS A 17 -5.284 4.333 -2.770 1.00 0.00 C ATOM 263 O CYS A 17 -5.254 5.281 -3.559 1.00 0.00 O ATOM 264 CB CYS A 17 -7.602 4.551 -1.651 1.00 0.00 C ATOM 265 SG CYS A 17 -8.482 3.231 -2.538 1.00 0.00 S ATOM 0 H CYS A 17 -6.288 6.376 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.910 3.499 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.055 4.643 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.793 5.486 -2.178 1.00 0.00 H new ATOM 270 N CYS A 18 -4.561 3.225 -2.962 1.00 0.00 N ATOM 271 CA CYS A 18 -3.473 3.067 -3.943 1.00 0.00 C ATOM 272 C CYS A 18 -3.841 3.523 -5.370 1.00 0.00 C ATOM 273 O CYS A 18 -3.059 4.202 -6.036 1.00 0.00 O ATOM 274 CB CYS A 18 -3.066 1.583 -3.995 1.00 0.00 C ATOM 275 SG CYS A 18 -2.118 0.869 -2.612 1.00 0.00 S ATOM 0 H CYS A 18 -4.721 2.377 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.658 3.709 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.978 0.997 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.482 1.435 -4.903 1.00 0.00 H new ATOM 280 N GLU A 19 -5.047 3.194 -5.840 1.00 0.00 N ATOM 281 CA GLU A 19 -5.541 3.530 -7.185 1.00 0.00 C ATOM 282 C GLU A 19 -6.408 4.806 -7.242 1.00 0.00 C ATOM 283 O GLU A 19 -7.116 5.038 -8.223 1.00 0.00 O ATOM 284 CB GLU A 19 -6.203 2.289 -7.807 1.00 0.00 C ATOM 285 CG GLU A 19 -5.159 1.211 -8.127 1.00 0.00 C ATOM 286 CD GLU A 19 -5.763 0.028 -8.889 1.00 0.00 C ATOM 287 OE1 GLU A 19 -6.713 -0.602 -8.388 1.00 0.00 O ATOM 288 OE2 GLU A 19 -5.240 -0.327 -9.975 1.00 0.00 O1- ATOM 0 H GLU A 19 -5.726 2.674 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.684 3.802 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.947 1.887 -7.120 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.730 2.572 -8.718 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.356 1.650 -8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.713 0.853 -7.199 1.00 0.00 H new ATOM 295 N GLY A 20 -6.373 5.636 -6.191 1.00 0.00 N ATOM 296 CA GLY A 20 -7.087 6.920 -6.076 1.00 0.00 C ATOM 297 C GLY A 20 -8.594 6.811 -5.802 1.00 0.00 C ATOM 298 O GLY A 20 -9.273 7.823 -5.625 1.00 0.00 O ATOM 0 H GLY A 20 -5.822 5.424 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.630 7.500 -5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.942 7.481 -6.999 1.00 0.00 H new ATOM 302 N MET A 21 -9.117 5.588 -5.803 1.00 0.00 N ATOM 303 CA MET A 21 -10.533 5.244 -5.650 1.00 0.00 C ATOM 304 C MET A 21 -11.059 5.348 -4.202 1.00 0.00 C ATOM 305 O MET A 21 -10.334 5.736 -3.284 1.00 0.00 O ATOM 306 CB MET A 21 -10.767 3.865 -6.290 1.00 0.00 C ATOM 307 CG MET A 21 -9.908 2.766 -5.652 1.00 0.00 C ATOM 308 SD MET A 21 -10.030 1.127 -6.394 1.00 0.00 S ATOM 309 CE MET A 21 -9.734 1.458 -8.153 1.00 0.00 C ATOM 0 H MET A 21 -8.532 4.760 -5.917 1.00 0.00 H new ATOM 0 HA MET A 21 -11.128 5.991 -6.175 1.00 0.00 H new ATOM 0 HB2 MET A 21 -11.820 3.599 -6.196 1.00 0.00 H new ATOM 0 HB3 MET A 21 -10.546 3.921 -7.356 1.00 0.00 H new ATOM 0 HG2 MET A 21 -8.865 3.082 -5.689 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.180 2.686 -4.599 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.331 0.564 -8.629 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.672 1.734 -8.634 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.020 2.276 -8.254 1.00 0.00 H new ATOM 319 N VAL A 22 -12.360 5.071 -4.034 1.00 0.00 N ATOM 320 CA VAL A 22 -13.146 5.314 -2.807 1.00 0.00 C ATOM 321 C VAL A 22 -12.528 4.705 -1.542 1.00 0.00 C ATOM 322 O VAL A 22 -12.183 3.522 -1.524 1.00 0.00 O ATOM 323 CB VAL A 22 -14.628 4.933 -2.972 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.461 5.395 -1.774 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.238 5.612 -4.205 1.00 0.00 C ATOM 0 H VAL A 22 -12.920 4.654 -4.778 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.109 6.393 -2.656 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.651 3.847 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.502 5.110 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.083 4.926 -0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -15.392 6.479 -1.679 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.286 5.325 -4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.166 6.694 -4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.696 5.300 -5.098 1.00 0.00 H new ATOM 335 N CYS A 23 -12.453 5.533 -0.491 1.00 0.00 N ATOM 336 CA CYS A 23 -11.658 5.337 0.723 1.00 0.00 C ATOM 337 C CYS A 23 -12.464 5.723 1.982 1.00 0.00 C ATOM 338 O CYS A 23 -12.489 6.891 2.383 1.00 0.00 O ATOM 339 CB CYS A 23 -10.389 6.190 0.560 1.00 0.00 C ATOM 340 SG CYS A 23 -9.228 6.243 1.952 1.00 0.00 S ATOM 0 H CYS A 23 -12.977 6.408 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.390 4.289 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -9.849 5.825 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -10.697 7.212 0.341 1.00 0.00 H new ATOM 345 N ARG A 24 -13.186 4.764 2.572 1.00 0.00 N ATOM 346 CA ARG A 24 -13.941 4.931 3.831 1.00 0.00 C ATOM 347 C ARG A 24 -13.917 3.643 4.647 1.00 0.00 C ATOM 348 O ARG A 24 -14.744 2.754 4.442 1.00 0.00 O ATOM 349 CB ARG A 24 -15.394 5.384 3.591 1.00 0.00 C ATOM 350 CG ARG A 24 -15.587 6.883 3.267 1.00 0.00 C ATOM 351 CD ARG A 24 -15.705 7.095 1.744 1.00 0.00 C ATOM 352 NE ARG A 24 -16.980 6.493 1.339 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.696 6.814 0.282 1.00 0.00 C ATOM 354 NH1 ARG A 24 -17.396 7.784 -0.535 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.774 6.138 0.015 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.267 3.825 2.182 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.445 5.722 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.806 4.798 2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.980 5.145 4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.483 7.256 3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.746 7.457 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.681 8.156 1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.871 6.627 1.221 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.348 5.752 1.936 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.562 8.348 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.996 7.979 -1.337 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.057 5.368 0.622 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.337 6.377 -0.801 1.00 0.00 H new ATOM 369 N LEU A 25 -12.945 3.554 5.555 1.00 0.00 N ATOM 370 CA LEU A 25 -12.544 2.365 6.323 1.00 0.00 C ATOM 371 C LEU A 25 -11.955 1.243 5.444 1.00 0.00 C ATOM 372 O LEU A 25 -10.835 0.801 5.690 1.00 0.00 O ATOM 373 CB LEU A 25 -13.685 1.880 7.243 1.00 0.00 C ATOM 374 CG LEU A 25 -14.431 2.979 8.028 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.551 2.345 8.850 1.00 0.00 C ATOM 376 CD2 LEU A 25 -13.515 3.765 8.971 1.00 0.00 C ATOM 0 H LEU A 25 -12.374 4.365 5.793 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.722 2.670 6.971 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.410 1.339 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.272 1.167 7.957 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.828 3.679 7.293 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.079 3.121 9.405 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.248 1.837 8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.126 1.624 9.549 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.097 4.523 9.495 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.069 3.084 9.696 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.726 4.247 8.394 1.00 0.00 H new ATOM 388 N TRP A 26 -12.589 0.917 4.323 1.00 0.00 N ATOM 389 CA TRP A 26 -12.020 0.131 3.225 1.00 0.00 C ATOM 390 C TRP A 26 -11.457 1.006 2.098 1.00 0.00 C ATOM 391 O TRP A 26 -11.789 2.182 1.974 1.00 0.00 O ATOM 392 CB TRP A 26 -13.044 -0.889 2.700 1.00 0.00 C ATOM 393 CG TRP A 26 -14.443 -0.369 2.571 1.00 0.00 C ATOM 394 CD1 TRP A 26 -15.396 -0.468 3.524 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.966 0.606 1.615 1.00 0.00 C ATOM 396 NE1 TRP A 26 -16.512 0.248 3.155 1.00 0.00 N ATOM 397 CE2 TRP A 26 -16.290 0.969 2.004 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.447 1.241 0.465 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -17.060 1.888 1.277 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.213 2.159 -0.274 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.519 2.487 0.129 1.00 0.00 C ATOM 0 H TRP A 26 -13.552 1.203 4.144 1.00 0.00 H new ATOM 0 HA TRP A 26 -11.170 -0.418 3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -12.713 -1.245 1.724 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -13.052 -1.750 3.368 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -15.296 -1.028 4.442 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -17.393 0.245 3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.440 1.016 0.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -18.062 2.133 1.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -14.795 2.616 -1.159 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.102 3.195 -0.441 1.00 0.00 H new ATOM 412 N CYS A 27 -10.700 0.380 1.203 1.00 0.00 N ATOM 413 CA CYS A 27 -10.352 0.861 -0.137 1.00 0.00 C ATOM 414 C CYS A 27 -10.738 -0.292 -1.085 1.00 0.00 C ATOM 415 O CYS A 27 -10.539 -1.456 -0.715 1.00 0.00 O ATOM 416 CB CYS A 27 -8.870 1.280 -0.130 1.00 0.00 C ATOM 417 SG CYS A 27 -7.964 1.457 -1.696 1.00 0.00 S ATOM 0 H CYS A 27 -10.287 -0.531 1.402 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.879 1.754 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.807 2.236 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.331 0.551 0.475 1.00 0.00 H new ATOM 422 N LYS A 28 -11.496 -0.017 -2.160 1.00 0.00 N ATOM 423 CA LYS A 28 -12.327 -1.058 -2.815 1.00 0.00 C ATOM 424 C LYS A 28 -12.397 -0.936 -4.344 1.00 0.00 C ATOM 425 O LYS A 28 -11.477 -1.398 -5.005 1.00 0.00 O ATOM 426 CB LYS A 28 -13.696 -1.146 -2.103 1.00 0.00 C ATOM 427 CG LYS A 28 -14.314 -2.550 -2.184 1.00 0.00 C ATOM 428 CD LYS A 28 -13.844 -3.405 -0.998 1.00 0.00 C ATOM 429 CE LYS A 28 -14.461 -4.801 -1.066 1.00 0.00 C ATOM 430 NZ LYS A 28 -14.191 -5.580 0.163 1.00 0.00 N1+ ATOM 0 H LYS A 28 -11.555 0.904 -2.594 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.833 -2.021 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.576 -0.866 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.381 -0.425 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.402 -2.477 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.029 -3.027 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.757 -3.481 -1.005 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.124 -2.923 -0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.538 -4.716 -1.214 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.062 -5.333 -1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.625 -6.521 0.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.164 -5.682 0.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.594 -5.084 0.984 1.00 0.00 H new ATOM 444 N LYS A 29 -13.480 -0.385 -4.910 1.00 0.00 N ATOM 445 CA LYS A 29 -13.608 0.093 -6.304 1.00 0.00 C ATOM 446 C LYS A 29 -14.929 0.842 -6.479 1.00 0.00 C ATOM 447 O LYS A 29 -15.939 0.437 -5.903 1.00 0.00 O ATOM 448 CB LYS A 29 -13.534 -1.069 -7.326 1.00 0.00 C ATOM 449 CG LYS A 29 -12.292 -0.931 -8.217 1.00 0.00 C ATOM 450 CD LYS A 29 -12.225 -1.947 -9.359 1.00 0.00 C ATOM 451 CE LYS A 29 -13.188 -1.620 -10.501 1.00 0.00 C ATOM 452 NZ LYS A 29 -12.922 -2.515 -11.644 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.342 -0.251 -4.382 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.770 0.763 -6.497 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.505 -2.022 -6.798 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.432 -1.074 -7.944 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.270 0.074 -8.638 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.401 -1.037 -7.598 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.207 -1.983 -9.747 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.453 -2.939 -8.970 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.219 -1.738 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.068 -0.580 -10.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.578 -2.292 -12.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.943 -2.382 -11.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.058 -3.503 -11.350 1.00 0.00 H new ATOM 466 N LYS A 30 -14.955 1.875 -7.328 1.00 0.00 N ATOM 467 CA LYS A 30 -16.179 2.614 -7.713 1.00 0.00 C ATOM 468 C LYS A 30 -16.000 3.350 -9.051 1.00 0.00 C ATOM 469 O LYS A 30 -16.331 4.530 -9.183 1.00 0.00 O ATOM 470 CB LYS A 30 -16.598 3.555 -6.561 1.00 0.00 C ATOM 471 CG LYS A 30 -18.113 3.784 -6.454 1.00 0.00 C ATOM 472 CD LYS A 30 -18.881 2.501 -6.074 1.00 0.00 C ATOM 473 CE LYS A 30 -20.002 2.730 -5.052 1.00 0.00 C ATOM 474 NZ LYS A 30 -19.477 3.154 -3.732 1.00 0.00 N1+ ATOM 0 H LYS A 30 -14.114 2.234 -7.780 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.990 1.904 -7.876 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.237 3.141 -5.619 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.105 4.518 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.309 4.555 -5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.488 4.159 -7.406 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -19.309 2.064 -6.976 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.177 1.773 -5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.687 3.489 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.578 1.812 -4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.217 3.037 -3.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.654 2.570 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.192 4.153 -3.776 1.00 0.00 H new ATOM 488 N LEU A 31 -15.346 2.686 -9.997 1.00 0.00 N ATOM 489 CA LEU A 31 -14.920 3.216 -11.294 1.00 0.00 C ATOM 490 C LEU A 31 -14.851 2.066 -12.316 1.00 0.00 C ATOM 491 O LEU A 31 -14.774 0.901 -11.919 1.00 0.00 O ATOM 492 CB LEU A 31 -13.586 3.961 -11.074 1.00 0.00 C ATOM 493 CG LEU A 31 -13.105 4.787 -12.281 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.490 6.104 -11.807 1.00 0.00 C ATOM 495 CD2 LEU A 31 -12.043 4.049 -13.094 1.00 0.00 C ATOM 0 H LEU A 31 -15.082 1.708 -9.876 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.627 3.933 -11.711 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.693 4.625 -10.216 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.816 3.233 -10.819 1.00 0.00 H new ATOM 0 HG LEU A 31 -13.980 4.963 -12.907 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.153 6.680 -12.669 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.237 6.677 -11.257 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.641 5.896 -11.156 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.733 4.669 -13.935 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.181 3.839 -12.461 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.456 3.112 -13.467 1.00 0.00 H new