USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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 THR OG1 : rot -82:sc= 0.827 USER MOD Set 1.2: A 32 SER OG : rot 91:sc= 0.964 USER MOD Set 2.1: A 19 LYS NZ :NH3+ -178:sc= 1.06 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 97:sc= 2.15 USER MOD Single : A 1 LEU N :NH3+ 136:sc= -1.01 (180deg=-3.15!) USER MOD Single : A 6 SER OG : rot -160:sc= -2.13! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.789 X(o=-0.79,f=-0.69) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0652 USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.0445 (180deg=-0.301) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.981 4.147 -6.683 1.00 0.00 N ATOM 2 CA LEU A 1 -12.760 3.479 -6.181 1.00 0.00 C ATOM 3 C LEU A 1 -13.125 2.438 -5.126 1.00 0.00 C ATOM 4 O LEU A 1 -14.104 2.613 -4.400 1.00 0.00 O ATOM 5 CB LEU A 1 -11.740 4.518 -5.638 1.00 0.00 C ATOM 6 CG LEU A 1 -12.048 5.252 -4.308 1.00 0.00 C ATOM 7 CD1 LEU A 1 -13.475 5.774 -4.240 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.731 4.373 -3.107 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.815 5.172 -6.745 1.00 0.00 H new ATOM 0 H2 LEU A 1 -14.217 3.776 -7.626 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.770 3.963 -6.031 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.278 2.961 -7.010 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.784 4.008 -5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -11.602 5.277 -6.408 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.394 6.124 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -13.633 6.278 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.644 6.477 -5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -14.172 4.941 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -11.957 4.916 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.334 3.466 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.674 4.107 -3.120 1.00 0.00 H new ATOM 22 N PRO A 2 -12.356 1.331 -5.061 1.00 0.00 N ATOM 23 CA PRO A 2 -12.573 0.236 -4.105 1.00 0.00 C ATOM 24 C PRO A 2 -12.981 0.702 -2.707 1.00 0.00 C ATOM 25 O PRO A 2 -14.154 0.639 -2.339 1.00 0.00 O ATOM 26 CB PRO A 2 -11.203 -0.420 -4.053 1.00 0.00 C ATOM 27 CG PRO A 2 -10.662 -0.261 -5.427 1.00 0.00 C ATOM 28 CD PRO A 2 -11.212 1.042 -5.953 1.00 0.00 C ATOM 0 HA PRO A 2 -13.392 -0.412 -4.417 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.560 0.061 -3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.277 -1.471 -3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.572 -0.246 -5.416 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.963 -1.094 -6.062 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.465 1.835 -5.915 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.528 0.952 -6.992 1.00 0.00 H new ATOM 36 N ARG A 3 -12.007 1.163 -1.929 1.00 0.00 N ATOM 37 CA ARG A 3 -12.277 1.645 -0.582 1.00 0.00 C ATOM 38 C ARG A 3 -11.133 2.518 -0.066 1.00 0.00 C ATOM 39 O ARG A 3 -11.364 3.606 0.450 1.00 0.00 O ATOM 40 CB ARG A 3 -12.553 0.475 0.379 1.00 0.00 C ATOM 41 CG ARG A 3 -11.399 -0.500 0.547 1.00 0.00 C ATOM 42 CD ARG A 3 -11.622 -1.419 1.737 1.00 0.00 C ATOM 43 NE ARG A 3 -11.520 -0.699 3.004 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.246 -0.974 4.088 1.00 0.00 C ATOM 45 NH1 ARG A 3 -13.154 -1.942 4.065 1.00 0.00 N ATOM 46 NH2 ARG A 3 -12.062 -0.276 5.200 1.00 0.00 N ATOM 0 H ARG A 3 -11.027 1.212 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.174 2.263 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.812 0.880 1.357 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.424 -0.073 0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.288 -1.095 -0.359 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.469 0.053 0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.606 -1.882 1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.888 -2.225 1.717 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.848 0.066 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.301 -2.483 3.213 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.704 -2.145 4.899 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.366 0.470 5.225 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.616 -0.484 6.031 1.00 0.00 H new ATOM 60 N ASP A 4 -9.898 2.049 -0.225 1.00 0.00 N ATOM 61 CA ASP A 4 -8.740 2.753 0.330 1.00 0.00 C ATOM 62 C ASP A 4 -7.739 3.165 -0.746 1.00 0.00 C ATOM 63 O ASP A 4 -6.727 3.796 -0.447 1.00 0.00 O ATOM 64 CB ASP A 4 -8.044 1.884 1.378 1.00 0.00 C ATOM 65 CG ASP A 4 -8.713 1.951 2.734 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.160 2.607 3.642 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.799 1.359 2.902 1.00 0.00 O ATOM 0 H ASP A 4 -9.672 1.192 -0.729 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.115 3.664 0.796 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.031 0.849 1.035 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.005 2.201 1.474 1.00 0.00 H new ATOM 72 N THR A 5 -8.019 2.791 -1.988 1.00 0.00 N ATOM 73 CA THR A 5 -7.181 3.162 -3.125 1.00 0.00 C ATOM 74 C THR A 5 -6.838 4.657 -3.149 1.00 0.00 C ATOM 75 O THR A 5 -5.665 5.032 -3.143 1.00 0.00 O ATOM 76 CB THR A 5 -7.898 2.807 -4.429 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.515 1.525 -4.283 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.928 2.793 -5.602 1.00 0.00 C ATOM 0 H THR A 5 -8.830 2.224 -2.237 1.00 0.00 H new ATOM 0 HA THR A 5 -6.249 2.606 -3.023 1.00 0.00 H new ATOM 0 HB THR A 5 -8.655 3.563 -4.635 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.851 0.822 -4.445 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.465 2.538 -6.515 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.475 3.778 -5.711 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.148 2.053 -5.421 1.00 0.00 H new ATOM 86 N SER A 6 -7.865 5.502 -3.158 1.00 0.00 N ATOM 87 CA SER A 6 -7.672 6.942 -3.290 1.00 0.00 C ATOM 88 C SER A 6 -7.002 7.529 -2.049 1.00 0.00 C ATOM 89 O SER A 6 -6.366 8.581 -2.112 1.00 0.00 O ATOM 90 CB SER A 6 -9.012 7.623 -3.557 1.00 0.00 C ATOM 91 OG SER A 6 -9.619 7.083 -4.720 1.00 0.00 O ATOM 0 H SER A 6 -8.840 5.214 -3.075 1.00 0.00 H new ATOM 0 HA SER A 6 -7.008 7.124 -4.135 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.672 7.490 -2.700 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.863 8.696 -3.681 1.00 0.00 H new ATOM 0 HG SER A 6 -10.289 7.711 -5.061 1.00 0.00 H new ATOM 97 N ARG A 7 -7.148 6.843 -0.927 1.00 0.00 N ATOM 98 CA ARG A 7 -6.471 7.230 0.301 1.00 0.00 C ATOM 99 C ARG A 7 -4.973 6.973 0.174 1.00 0.00 C ATOM 100 O ARG A 7 -4.153 7.798 0.568 1.00 0.00 O ATOM 101 CB ARG A 7 -7.056 6.456 1.486 1.00 0.00 C ATOM 102 CG ARG A 7 -6.266 6.596 2.779 1.00 0.00 C ATOM 103 CD ARG A 7 -6.985 5.927 3.939 1.00 0.00 C ATOM 104 NE ARG A 7 -8.197 6.655 4.316 1.00 0.00 N ATOM 105 CZ ARG A 7 -9.348 6.077 4.655 1.00 0.00 C ATOM 106 NH1 ARG A 7 -9.480 4.758 4.614 1.00 0.00 N ATOM 107 NH2 ARG A 7 -10.378 6.828 5.022 1.00 0.00 N ATOM 0 H ARG A 7 -7.732 6.011 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.624 8.295 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.077 6.797 1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.114 5.400 1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.279 6.151 2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.114 7.652 3.003 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.245 4.904 3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.315 5.867 4.797 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.158 7.674 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.695 4.176 4.321 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.366 4.326 4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.287 7.844 5.044 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.261 6.390 5.282 1.00 0.00 H new ATOM 121 N CYS A 8 -4.630 5.835 -0.413 1.00 0.00 N ATOM 122 CA CYS A 8 -3.238 5.439 -0.567 1.00 0.00 C ATOM 123 C CYS A 8 -2.520 6.292 -1.608 1.00 0.00 C ATOM 124 O CYS A 8 -1.399 6.750 -1.384 1.00 0.00 O ATOM 125 CB CYS A 8 -3.173 3.976 -0.987 1.00 0.00 C ATOM 126 SG CYS A 8 -1.495 3.403 -1.419 1.00 0.00 S ATOM 0 H CYS A 8 -5.301 5.167 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.740 5.584 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.560 3.358 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.829 3.825 -1.844 1.00 0.00 H new ATOM 131 N VAL A 9 -3.185 6.541 -2.728 1.00 0.00 N ATOM 132 CA VAL A 9 -2.570 7.290 -3.817 1.00 0.00 C ATOM 133 C VAL A 9 -2.609 8.788 -3.519 1.00 0.00 C ATOM 134 O VAL A 9 -1.992 9.597 -4.212 1.00 0.00 O ATOM 135 CB VAL A 9 -3.255 6.979 -5.171 1.00 0.00 C ATOM 136 CG1 VAL A 9 -4.694 7.461 -5.183 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.473 7.574 -6.329 1.00 0.00 C ATOM 0 H VAL A 9 -4.143 6.238 -2.906 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.528 6.979 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.266 5.896 -5.294 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.148 7.228 -6.146 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.251 6.963 -4.390 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.718 8.539 -5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.977 7.340 -7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.413 8.656 -6.210 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.467 7.154 -6.343 1.00 0.00 H new ATOM 147 N GLY A 10 -3.336 9.144 -2.470 1.00 0.00 N ATOM 148 CA GLY A 10 -3.288 10.499 -1.960 1.00 0.00 C ATOM 149 C GLY A 10 -1.920 10.814 -1.392 1.00 0.00 C ATOM 150 O GLY A 10 -1.531 11.978 -1.278 1.00 0.00 O ATOM 0 H GLY A 10 -3.960 8.517 -1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.525 11.201 -2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.046 10.628 -1.187 1.00 0.00 H new ATOM 154 N TYR A 11 -1.191 9.764 -1.034 1.00 0.00 N ATOM 155 CA TYR A 11 0.181 9.897 -0.576 1.00 0.00 C ATOM 156 C TYR A 11 1.140 9.718 -1.755 1.00 0.00 C ATOM 157 O TYR A 11 1.104 10.500 -2.704 1.00 0.00 O ATOM 158 CB TYR A 11 0.478 8.886 0.539 1.00 0.00 C ATOM 159 CG TYR A 11 -0.257 9.169 1.832 1.00 0.00 C ATOM 160 CD1 TYR A 11 0.362 9.861 2.863 1.00 0.00 C ATOM 161 CD2 TYR A 11 -1.564 8.743 2.023 1.00 0.00 C ATOM 162 CE1 TYR A 11 -0.298 10.119 4.048 1.00 0.00 C ATOM 163 CE2 TYR A 11 -2.232 8.999 3.204 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.593 9.687 4.215 1.00 0.00 C ATOM 165 OH TYR A 11 -2.250 9.939 5.400 1.00 0.00 O ATOM 0 H TYR A 11 -1.534 8.804 -1.054 1.00 0.00 H new ATOM 0 HA TYR A 11 0.324 10.895 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.212 7.888 0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.550 8.880 0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.378 10.204 2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.067 8.202 1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.200 10.658 4.840 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.250 8.662 3.336 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.156 9.569 5.357 1.00 0.00 H new ATOM 175 N HIS A 12 1.978 8.683 -1.709 1.00 0.00 N ATOM 176 CA HIS A 12 2.959 8.421 -2.770 1.00 0.00 C ATOM 177 C HIS A 12 3.366 6.957 -2.735 1.00 0.00 C ATOM 178 O HIS A 12 4.119 6.549 -1.856 1.00 0.00 O ATOM 179 CB HIS A 12 4.240 9.264 -2.602 1.00 0.00 C ATOM 180 CG HIS A 12 4.036 10.746 -2.540 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.998 11.557 -3.655 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.867 11.562 -1.477 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.816 12.808 -3.277 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.732 12.836 -1.962 1.00 0.00 N ATOM 0 H HIS A 12 1.999 8.007 -0.945 1.00 0.00 H new ATOM 0 HA HIS A 12 2.483 8.685 -3.715 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.745 8.946 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.911 9.042 -3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.843 11.265 -0.439 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.748 13.663 -3.933 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.589 13.672 -1.396 1.00 0.00 H new ATOM 193 N GLY A 13 2.902 6.178 -3.695 1.00 0.00 N ATOM 194 CA GLY A 13 3.242 4.769 -3.721 1.00 0.00 C ATOM 195 C GLY A 13 2.322 3.977 -4.617 1.00 0.00 C ATOM 196 O GLY A 13 1.955 4.446 -5.694 1.00 0.00 O ATOM 0 H GLY A 13 2.298 6.491 -4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.270 4.651 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.195 4.367 -2.709 1.00 0.00 H new ATOM 200 N TYR A 14 1.935 2.784 -4.177 1.00 0.00 N ATOM 201 CA TYR A 14 1.086 1.917 -4.986 1.00 0.00 C ATOM 202 C TYR A 14 0.510 0.770 -4.165 1.00 0.00 C ATOM 203 O TYR A 14 0.843 0.594 -2.993 1.00 0.00 O ATOM 204 CB TYR A 14 1.855 1.365 -6.195 1.00 0.00 C ATOM 205 CG TYR A 14 3.064 0.508 -5.866 1.00 0.00 C ATOM 206 CD1 TYR A 14 3.011 -0.878 -5.976 1.00 0.00 C ATOM 207 CD2 TYR A 14 4.265 1.084 -5.469 1.00 0.00 C ATOM 208 CE1 TYR A 14 4.116 -1.661 -5.699 1.00 0.00 C ATOM 209 CE2 TYR A 14 5.371 0.306 -5.185 1.00 0.00 C ATOM 210 CZ TYR A 14 5.292 -1.064 -5.303 1.00 0.00 C ATOM 211 OH TYR A 14 6.397 -1.837 -5.031 1.00 0.00 O ATOM 0 H TYR A 14 2.194 2.397 -3.270 1.00 0.00 H new ATOM 0 HA TYR A 14 0.257 2.526 -5.346 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.168 0.775 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.183 2.204 -6.809 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.090 -1.351 -6.283 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.335 2.158 -5.381 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.057 -2.735 -5.793 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.294 0.771 -4.872 1.00 0.00 H new ATOM 0 HH TYR A 14 7.143 -1.259 -4.766 1.00 0.00 H new ATOM 221 N CYS A 15 -0.355 -0.003 -4.804 1.00 0.00 N ATOM 222 CA CYS A 15 -1.056 -1.099 -4.154 1.00 0.00 C ATOM 223 C CYS A 15 -0.462 -2.439 -4.563 1.00 0.00 C ATOM 224 O CYS A 15 -0.160 -2.652 -5.740 1.00 0.00 O ATOM 225 CB CYS A 15 -2.535 -1.058 -4.540 1.00 0.00 C ATOM 226 SG CYS A 15 -3.350 0.535 -4.189 1.00 0.00 S ATOM 0 H CYS A 15 -0.591 0.113 -5.790 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.950 -0.987 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.628 -1.275 -5.604 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.061 -1.849 -4.006 1.00 0.00 H new ATOM 231 N ILE A 16 -0.288 -3.341 -3.601 1.00 0.00 N ATOM 232 CA ILE A 16 0.210 -4.677 -3.899 1.00 0.00 C ATOM 233 C ILE A 16 -0.681 -5.737 -3.265 1.00 0.00 C ATOM 234 O ILE A 16 -1.294 -5.505 -2.223 1.00 0.00 O ATOM 235 CB ILE A 16 1.652 -4.899 -3.388 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.666 -5.113 -1.872 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.541 -3.730 -3.765 1.00 0.00 C ATOM 238 CD1 ILE A 16 3.031 -5.456 -1.317 1.00 0.00 C ATOM 0 H ILE A 16 -0.484 -3.171 -2.614 1.00 0.00 H new ATOM 0 HA ILE A 16 0.203 -4.766 -4.985 1.00 0.00 H new ATOM 0 HB ILE A 16 2.043 -5.798 -3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.302 -4.209 -1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.970 -5.914 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.551 -3.907 -3.396 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.564 -3.626 -4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.147 -2.816 -3.321 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.961 -5.593 -0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.390 -6.377 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.727 -4.646 -1.536 1.00 0.00 H new ATOM 250 N ARG A 17 -0.770 -6.889 -3.905 1.00 0.00 N ATOM 251 CA ARG A 17 -1.426 -8.036 -3.290 1.00 0.00 C ATOM 252 C ARG A 17 -0.418 -8.854 -2.484 1.00 0.00 C ATOM 253 O ARG A 17 0.138 -9.848 -2.955 1.00 0.00 O ATOM 254 CB ARG A 17 -2.150 -8.912 -4.334 1.00 0.00 C ATOM 255 CG ARG A 17 -1.566 -8.895 -5.750 1.00 0.00 C ATOM 256 CD ARG A 17 -0.198 -9.560 -5.846 1.00 0.00 C ATOM 257 NE ARG A 17 0.901 -8.592 -5.928 1.00 0.00 N ATOM 258 CZ ARG A 17 1.568 -8.322 -7.049 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.206 -8.884 -8.198 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.593 -7.485 -7.021 1.00 0.00 N ATOM 0 H ARG A 17 -0.401 -7.058 -4.841 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.190 -7.659 -2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.152 -9.942 -3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.190 -8.592 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.256 -9.400 -6.426 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.485 -7.862 -6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.048 -10.200 -4.976 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.174 -10.205 -6.724 1.00 0.00 H new ATOM 0 HE ARG A 17 1.170 -8.097 -5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.414 -9.526 -8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.721 -8.673 -9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.871 -7.048 -6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.105 -7.277 -7.878 1.00 0.00 H new ATOM 274 N SER A 18 -0.221 -8.422 -1.247 1.00 0.00 N ATOM 275 CA SER A 18 0.715 -9.046 -0.323 1.00 0.00 C ATOM 276 C SER A 18 0.686 -8.270 0.983 1.00 0.00 C ATOM 277 O SER A 18 0.194 -7.141 1.023 1.00 0.00 O ATOM 278 CB SER A 18 2.137 -9.045 -0.904 1.00 0.00 C ATOM 279 OG SER A 18 3.059 -9.667 -0.022 1.00 0.00 O ATOM 0 H SER A 18 -0.712 -7.620 -0.852 1.00 0.00 H new ATOM 0 HA SER A 18 0.424 -10.083 -0.154 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.140 -9.565 -1.862 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.452 -8.019 -1.097 1.00 0.00 H new ATOM 0 HG SER A 18 3.954 -9.652 -0.421 1.00 0.00 H new ATOM 285 N LYS A 19 1.177 -8.873 2.051 1.00 0.00 N ATOM 286 CA LYS A 19 1.239 -8.199 3.334 1.00 0.00 C ATOM 287 C LYS A 19 2.671 -7.801 3.664 1.00 0.00 C ATOM 288 O LYS A 19 2.969 -7.380 4.784 1.00 0.00 O ATOM 289 CB LYS A 19 0.669 -9.102 4.423 1.00 0.00 C ATOM 290 CG LYS A 19 -0.716 -9.641 4.093 1.00 0.00 C ATOM 291 CD LYS A 19 -1.712 -8.525 3.795 1.00 0.00 C ATOM 292 CE LYS A 19 -1.840 -7.548 4.953 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.746 -6.419 4.622 1.00 0.00 N ATOM 0 H LYS A 19 1.538 -9.827 2.055 1.00 0.00 H new ATOM 0 HA LYS A 19 0.640 -7.290 3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.348 -9.939 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.621 -8.546 5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.650 -10.306 3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.081 -10.238 4.929 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.396 -7.987 2.901 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.688 -8.959 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.217 -8.072 5.831 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.855 -7.160 5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.782 -5.756 5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.391 -5.924 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.701 -6.784 4.432 1.00 0.00 H new ATOM 307 N VAL A 20 3.554 -7.945 2.687 1.00 0.00 N ATOM 308 CA VAL A 20 4.945 -7.547 2.843 1.00 0.00 C ATOM 309 C VAL A 20 5.327 -6.559 1.748 1.00 0.00 C ATOM 310 O VAL A 20 5.499 -6.940 0.591 1.00 0.00 O ATOM 311 CB VAL A 20 5.902 -8.761 2.790 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.338 -8.323 3.035 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.487 -9.824 3.797 1.00 0.00 C ATOM 0 H VAL A 20 3.330 -8.337 1.772 1.00 0.00 H new ATOM 0 HA VAL A 20 5.043 -7.080 3.823 1.00 0.00 H new ATOM 0 HB VAL A 20 5.841 -9.197 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.995 -9.191 2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.635 -7.606 2.270 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.414 -7.857 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.175 -10.667 3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.511 -9.402 4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.477 -10.165 3.571 1.00 0.00 H new ATOM 323 N CYS A 21 5.436 -5.292 2.112 1.00 0.00 N ATOM 324 CA CYS A 21 5.784 -4.252 1.156 1.00 0.00 C ATOM 325 C CYS A 21 7.292 -4.184 0.931 1.00 0.00 C ATOM 326 O CYS A 21 8.067 -4.142 1.888 1.00 0.00 O ATOM 327 CB CYS A 21 5.269 -2.898 1.642 1.00 0.00 C ATOM 328 SG CYS A 21 3.457 -2.722 1.541 1.00 0.00 S ATOM 0 H CYS A 21 5.288 -4.958 3.064 1.00 0.00 H new ATOM 0 HA CYS A 21 5.311 -4.500 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.582 -2.750 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.735 -2.109 1.052 1.00 0.00 H new ATOM 333 N PRO A 22 7.720 -4.180 -0.342 1.00 0.00 N ATOM 334 CA PRO A 22 9.135 -4.056 -0.704 1.00 0.00 C ATOM 335 C PRO A 22 9.688 -2.683 -0.349 1.00 0.00 C ATOM 336 O PRO A 22 8.954 -1.698 -0.338 1.00 0.00 O ATOM 337 CB PRO A 22 9.149 -4.241 -2.219 1.00 0.00 C ATOM 338 CG PRO A 22 7.762 -3.939 -2.669 1.00 0.00 C ATOM 339 CD PRO A 22 6.853 -4.295 -1.526 1.00 0.00 C ATOM 0 HA PRO A 22 9.751 -4.780 -0.171 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.869 -3.571 -2.690 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.436 -5.258 -2.488 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.660 -2.886 -2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.509 -4.515 -3.559 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.001 -3.618 -1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.452 -5.303 -1.632 1.00 0.00 H new ATOM 347 N LYS A 23 10.977 -2.615 -0.057 1.00 0.00 N ATOM 348 CA LYS A 23 11.588 -1.362 0.337 1.00 0.00 C ATOM 349 C LYS A 23 12.025 -0.531 -0.872 1.00 0.00 C ATOM 350 O LYS A 23 12.337 -1.064 -1.938 1.00 0.00 O ATOM 351 CB LYS A 23 12.779 -1.633 1.245 1.00 0.00 C ATOM 352 CG LYS A 23 13.902 -2.386 0.563 1.00 0.00 C ATOM 353 CD LYS A 23 14.843 -2.971 1.585 1.00 0.00 C ATOM 354 CE LYS A 23 16.030 -3.660 0.934 1.00 0.00 C ATOM 355 NZ LYS A 23 16.848 -2.718 0.124 1.00 0.00 N ATOM 0 H LYS A 23 11.615 -3.410 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 23 10.839 -0.782 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.164 -0.684 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.443 -2.204 2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 23 13.490 -3.182 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 23 14.448 -1.715 -0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 23 15.200 -2.180 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 23 14.304 -3.686 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 23 16.655 -4.111 1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 23 15.674 -4.470 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 17.768 -3.153 -0.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 16.352 -2.503 -0.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 16.997 -1.839 0.659 1.00 0.00 H new ATOM 369 N PRO A 24 12.038 0.796 -0.701 1.00 0.00 N ATOM 370 CA PRO A 24 11.559 1.413 0.522 1.00 0.00 C ATOM 371 C PRO A 24 10.074 1.766 0.444 1.00 0.00 C ATOM 372 O PRO A 24 9.672 2.671 -0.291 1.00 0.00 O ATOM 373 CB PRO A 24 12.418 2.670 0.590 1.00 0.00 C ATOM 374 CG PRO A 24 12.634 3.060 -0.839 1.00 0.00 C ATOM 375 CD PRO A 24 12.546 1.792 -1.656 1.00 0.00 C ATOM 0 HA PRO A 24 11.639 0.765 1.395 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.917 3.463 1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.364 2.476 1.095 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.882 3.780 -1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.606 3.536 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.875 1.910 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.519 1.504 -2.055 1.00 0.00 H new ATOM 383 N PHE A 25 9.274 1.072 1.239 1.00 0.00 N ATOM 384 CA PHE A 25 7.844 1.334 1.347 1.00 0.00 C ATOM 385 C PHE A 25 7.332 0.835 2.689 1.00 0.00 C ATOM 386 O PHE A 25 7.922 -0.063 3.292 1.00 0.00 O ATOM 387 CB PHE A 25 7.055 0.642 0.226 1.00 0.00 C ATOM 388 CG PHE A 25 7.135 1.321 -1.114 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.021 0.893 -2.089 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.308 2.390 -1.394 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.076 1.527 -3.318 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.353 3.028 -2.613 1.00 0.00 C ATOM 393 CZ PHE A 25 7.239 2.596 -3.579 1.00 0.00 C ATOM 0 H PHE A 25 9.598 0.307 1.831 1.00 0.00 H new ATOM 0 HA PHE A 25 7.698 2.411 1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.419 -0.380 0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.008 0.578 0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.675 0.057 -1.888 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.612 2.732 -0.642 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.771 1.187 -4.072 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.698 3.863 -2.813 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.278 3.092 -4.537 1.00 0.00 H new ATOM 403 N ALA A 26 6.240 1.414 3.145 1.00 0.00 N ATOM 404 CA ALA A 26 5.622 1.004 4.395 1.00 0.00 C ATOM 405 C ALA A 26 4.254 0.398 4.133 1.00 0.00 C ATOM 406 O ALA A 26 3.551 0.819 3.212 1.00 0.00 O ATOM 407 CB ALA A 26 5.501 2.189 5.341 1.00 0.00 C ATOM 0 H ALA A 26 5.758 2.175 2.667 1.00 0.00 H new ATOM 0 HA ALA A 26 6.254 0.249 4.863 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.036 1.865 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.493 2.590 5.551 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.887 2.962 4.879 1.00 0.00 H new ATOM 413 N ALA A 27 3.889 -0.598 4.932 1.00 0.00 N ATOM 414 CA ALA A 27 2.581 -1.226 4.826 1.00 0.00 C ATOM 415 C ALA A 27 1.507 -0.289 5.368 1.00 0.00 C ATOM 416 O ALA A 27 1.184 -0.306 6.558 1.00 0.00 O ATOM 417 CB ALA A 27 2.563 -2.557 5.566 1.00 0.00 C ATOM 0 H ALA A 27 4.484 -0.988 5.663 1.00 0.00 H new ATOM 0 HA ALA A 27 2.371 -1.424 3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.576 -3.011 5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.310 -3.223 5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.790 -2.391 6.619 1.00 0.00 H new ATOM 423 N PHE A 28 0.974 0.533 4.488 1.00 0.00 N ATOM 424 CA PHE A 28 -0.015 1.527 4.855 1.00 0.00 C ATOM 425 C PHE A 28 -1.409 0.903 4.851 1.00 0.00 C ATOM 426 O PHE A 28 -2.085 0.882 3.823 1.00 0.00 O ATOM 427 CB PHE A 28 0.072 2.709 3.873 1.00 0.00 C ATOM 428 CG PHE A 28 -0.794 3.894 4.213 1.00 0.00 C ATOM 429 CD1 PHE A 28 -2.166 3.857 4.011 1.00 0.00 C ATOM 430 CD2 PHE A 28 -0.231 5.054 4.720 1.00 0.00 C ATOM 431 CE1 PHE A 28 -2.956 4.946 4.310 1.00 0.00 C ATOM 432 CE2 PHE A 28 -1.018 6.148 5.023 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.383 6.092 4.819 1.00 0.00 C ATOM 0 H PHE A 28 1.214 0.531 3.497 1.00 0.00 H new ATOM 0 HA PHE A 28 0.181 1.895 5.862 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.109 3.041 3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.200 2.355 2.879 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.622 2.962 3.614 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.836 5.103 4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.023 4.902 4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.567 7.046 5.419 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.001 6.945 5.058 1.00 0.00 H new ATOM 443 N GLY A 29 -1.803 0.359 6.003 1.00 0.00 N ATOM 444 CA GLY A 29 -3.139 -0.180 6.182 1.00 0.00 C ATOM 445 C GLY A 29 -3.570 -1.092 5.056 1.00 0.00 C ATOM 446 O GLY A 29 -3.050 -2.200 4.901 1.00 0.00 O ATOM 0 H GLY A 29 -1.207 0.283 6.827 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.179 -0.731 7.122 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.848 0.644 6.265 1.00 0.00 H new ATOM 450 N THR A 30 -4.508 -0.609 4.260 1.00 0.00 N ATOM 451 CA THR A 30 -5.056 -1.370 3.157 1.00 0.00 C ATOM 452 C THR A 30 -5.251 -0.491 1.933 1.00 0.00 C ATOM 453 O THR A 30 -5.344 0.733 2.033 1.00 0.00 O ATOM 454 CB THR A 30 -6.394 -2.019 3.557 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.250 -1.056 4.195 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.142 -3.190 4.493 1.00 0.00 C ATOM 0 H THR A 30 -4.910 0.323 4.362 1.00 0.00 H new ATOM 0 HA THR A 30 -4.343 -2.156 2.908 1.00 0.00 H new ATOM 0 HB THR A 30 -6.889 -2.381 2.656 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.097 -1.484 4.441 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.093 -3.644 4.772 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.520 -3.930 3.990 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.632 -2.836 5.389 1.00 0.00 H new ATOM 464 N CYS A 31 -5.264 -1.136 0.788 1.00 0.00 N ATOM 465 CA CYS A 31 -5.547 -0.508 -0.486 1.00 0.00 C ATOM 466 C CYS A 31 -6.875 -1.032 -0.977 1.00 0.00 C ATOM 467 O CYS A 31 -7.707 -1.404 -0.153 1.00 0.00 O ATOM 468 CB CYS A 31 -4.445 -0.797 -1.493 1.00 0.00 C ATOM 469 SG CYS A 31 -3.538 0.687 -2.034 1.00 0.00 S ATOM 0 H CYS A 31 -5.074 -2.135 0.714 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.592 0.574 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.740 -1.503 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.881 -1.283 -2.366 1.00 0.00 H new ATOM 474 N SER A 32 -7.121 -0.945 -2.283 1.00 0.00 N ATOM 475 CA SER A 32 -8.287 -1.565 -2.887 1.00 0.00 C ATOM 476 C SER A 32 -8.647 -2.880 -2.188 1.00 0.00 C ATOM 477 O SER A 32 -7.998 -3.908 -2.399 1.00 0.00 O ATOM 478 CB SER A 32 -7.979 -1.832 -4.353 1.00 0.00 C ATOM 479 OG SER A 32 -7.307 -0.726 -4.934 1.00 0.00 O ATOM 0 H SER A 32 -6.522 -0.447 -2.942 1.00 0.00 H new ATOM 0 HA SER A 32 -9.140 -0.893 -2.786 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.363 -2.727 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.905 -2.027 -4.895 1.00 0.00 H new ATOM 0 HG SER A 32 -6.339 -0.847 -4.843 1.00 0.00 H new ATOM 485 N TRP A 33 -9.707 -2.822 -1.376 1.00 0.00 N ATOM 486 CA TRP A 33 -10.173 -3.960 -0.581 1.00 0.00 C ATOM 487 C TRP A 33 -9.072 -4.484 0.355 1.00 0.00 C ATOM 488 O TRP A 33 -7.903 -4.119 0.239 1.00 0.00 O ATOM 489 CB TRP A 33 -10.684 -5.058 -1.512 1.00 0.00 C ATOM 490 CG TRP A 33 -11.661 -4.532 -2.526 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.577 -4.638 -3.886 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.848 -3.771 -2.258 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.653 -4.017 -4.475 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.443 -3.475 -3.498 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.470 -3.318 -1.088 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.626 -2.750 -3.601 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.641 -2.595 -1.195 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.208 -2.319 -2.445 1.00 0.00 C ATOM 0 H TRP A 33 -10.268 -1.979 -1.252 1.00 0.00 H new ATOM 0 HA TRP A 33 -10.993 -3.629 0.056 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.840 -5.517 -2.027 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.161 -5.840 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.782 -5.137 -4.420 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.833 -3.968 -5.478 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.041 -3.530 -0.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.068 -2.536 -4.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.128 -2.236 -0.300 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.126 -1.753 -2.495 1.00 0.00 H new ATOM 509 N ARG A 34 -9.441 -5.345 1.298 1.00 0.00 N ATOM 510 CA ARG A 34 -8.460 -5.914 2.229 1.00 0.00 C ATOM 511 C ARG A 34 -7.645 -7.011 1.548 1.00 0.00 C ATOM 512 O ARG A 34 -7.136 -7.931 2.191 1.00 0.00 O ATOM 513 CB ARG A 34 -9.134 -6.454 3.495 1.00 0.00 C ATOM 514 CG ARG A 34 -10.209 -7.495 3.234 1.00 0.00 C ATOM 515 CD ARG A 34 -10.665 -8.155 4.525 1.00 0.00 C ATOM 516 NE ARG A 34 -11.088 -7.178 5.526 1.00 0.00 N ATOM 517 CZ ARG A 34 -11.246 -7.461 6.819 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.044 -8.693 7.264 1.00 0.00 N ATOM 519 NH2 ARG A 34 -11.611 -6.510 7.664 1.00 0.00 N ATOM 0 H ARG A 34 -10.399 -5.664 1.441 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.785 -5.112 2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.372 -6.890 4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.576 -5.621 4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.061 -7.025 2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.826 -8.253 2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.490 -8.834 4.312 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.852 -8.758 4.929 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.273 -6.224 5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.766 -9.430 6.616 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.166 -8.904 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.771 -5.561 7.326 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.732 -6.726 8.654 1.00 0.00 H new ATOM 533 N GLN A 35 -7.543 -6.899 0.237 1.00 0.00 N ATOM 534 CA GLN A 35 -6.835 -7.861 -0.582 1.00 0.00 C ATOM 535 C GLN A 35 -5.488 -7.288 -0.979 1.00 0.00 C ATOM 536 O GLN A 35 -4.522 -8.017 -1.209 1.00 0.00 O ATOM 537 CB GLN A 35 -7.658 -8.162 -1.829 1.00 0.00 C ATOM 538 CG GLN A 35 -9.100 -8.516 -1.520 1.00 0.00 C ATOM 539 CD GLN A 35 -9.245 -9.883 -0.882 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.190 -9.930 0.435 1.00 0.00 O flip ATOM 541 NE2 GLN A 35 -9.403 -10.889 -1.571 1.00 0.00 N flip ATOM 0 H GLN A 35 -7.954 -6.130 -0.293 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.681 -8.783 -0.021 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.637 -7.295 -2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.196 -8.987 -2.371 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.520 -7.763 -0.853 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.682 -8.486 -2.441 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.440 -10.810 -2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.497 -11.802 -1.126 1.00 0.00 H new ATOM 550 N LYS A 36 -5.432 -5.967 -1.054 1.00 0.00 N ATOM 551 CA LYS A 36 -4.212 -5.278 -1.418 1.00 0.00 C ATOM 552 C LYS A 36 -3.781 -4.378 -0.272 1.00 0.00 C ATOM 553 O LYS A 36 -4.610 -3.726 0.362 1.00 0.00 O ATOM 554 CB LYS A 36 -4.413 -4.439 -2.686 1.00 0.00 C ATOM 555 CG LYS A 36 -5.275 -5.103 -3.747 1.00 0.00 C ATOM 556 CD LYS A 36 -4.463 -6.055 -4.595 1.00 0.00 C ATOM 557 CE LYS A 36 -3.559 -5.295 -5.551 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.295 -4.799 -6.744 1.00 0.00 N ATOM 0 H LYS A 36 -6.223 -5.352 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.440 -6.020 -1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.867 -3.487 -2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.437 -4.214 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.092 -5.644 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.726 -4.341 -4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.861 -6.697 -3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.131 -6.705 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.107 -4.452 -5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.745 -5.944 -5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.639 -4.287 -7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.705 -5.604 -7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.056 -4.158 -6.441 1.00 0.00 H new ATOM 572 N THR A 37 -2.496 -4.356 0.000 1.00 0.00 N ATOM 573 CA THR A 37 -1.945 -3.480 1.017 1.00 0.00 C ATOM 574 C THR A 37 -1.357 -2.250 0.337 1.00 0.00 C ATOM 575 O THR A 37 -0.851 -2.345 -0.785 1.00 0.00 O ATOM 576 CB THR A 37 -0.848 -4.204 1.827 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.365 -5.439 2.346 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.342 -3.345 2.979 1.00 0.00 C ATOM 0 H THR A 37 -1.805 -4.939 -0.472 1.00 0.00 H new ATOM 0 HA THR A 37 -2.738 -3.187 1.705 1.00 0.00 H new ATOM 0 HB THR A 37 -0.012 -4.400 1.156 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.116 -6.175 1.749 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.429 -3.888 3.526 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.076 -2.419 2.586 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.169 -3.113 3.651 1.00 0.00 H new ATOM 586 N CYS A 38 -1.456 -1.098 0.981 1.00 0.00 N ATOM 587 CA CYS A 38 -0.885 0.112 0.426 1.00 0.00 C ATOM 588 C CYS A 38 0.596 0.181 0.743 1.00 0.00 C ATOM 589 O CYS A 38 1.007 -0.054 1.877 1.00 0.00 O ATOM 590 CB CYS A 38 -1.590 1.347 0.974 1.00 0.00 C ATOM 591 SG CYS A 38 -0.746 2.910 0.564 1.00 0.00 S ATOM 0 H CYS A 38 -1.922 -0.978 1.880 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.021 0.089 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.607 1.379 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.669 1.260 2.058 1.00 0.00 H new ATOM 596 N CYS A 39 1.394 0.484 -0.259 1.00 0.00 N ATOM 597 CA CYS A 39 2.821 0.626 -0.072 1.00 0.00 C ATOM 598 C CYS A 39 3.251 2.037 -0.421 1.00 0.00 C ATOM 599 O CYS A 39 3.181 2.452 -1.579 1.00 0.00 O ATOM 600 CB CYS A 39 3.568 -0.394 -0.927 1.00 0.00 C ATOM 601 SG CYS A 39 3.112 -2.119 -0.555 1.00 0.00 S ATOM 0 H CYS A 39 1.076 0.637 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 39 3.064 0.439 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.368 -0.192 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.640 -0.268 -0.776 1.00 0.00 H new ATOM 606 N VAL A 40 3.672 2.777 0.591 1.00 0.00 N ATOM 607 CA VAL A 40 4.098 4.155 0.413 1.00 0.00 C ATOM 608 C VAL A 40 5.399 4.422 1.164 1.00 0.00 C ATOM 609 O VAL A 40 5.477 4.089 2.365 1.00 0.00 O ATOM 610 CB VAL A 40 3.009 5.153 0.864 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.909 5.239 -0.177 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.421 4.739 2.195 1.00 0.00 C ATOM 613 OXT VAL A 40 6.341 4.968 0.552 1.00 0.00 O ATOM 0 H VAL A 40 3.728 2.442 1.553 1.00 0.00 H new ATOM 0 HA VAL A 40 4.269 4.304 -0.653 1.00 0.00 H new ATOM 0 HB VAL A 40 3.473 6.133 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.149 5.946 0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.330 5.576 -1.124 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.457 4.256 -0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.656 5.456 2.494 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.974 3.749 2.103 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.208 4.713 2.948 1.00 0.00 H new TER 623 VAL A 40