USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 498 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 Single : A 1 ALA N :NH3+ -109:sc= 0.00328 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -61:sc= 0.179 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.613 USER MOD Single : A 18 GLN : amide:sc= -0.811 K(o=-0.81,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 120:sc= -0.224 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.022 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 50 SER OG : rot 26:sc= -0.0633 USER MOD Single : A 58 THR OG1 : rot -56:sc= 1.24 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -37:sc= 1.54 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.236 14.771 19.172 1.00 25.00 N ATOM 2 CA ALA A 1 -7.717 15.050 17.816 1.00 25.00 C ATOM 3 C ALA A 1 -6.344 14.436 17.538 1.00 25.00 C ATOM 4 O ALA A 1 -5.535 14.212 18.413 1.00 25.00 O ATOM 5 CB ALA A 1 -7.674 16.573 17.628 1.00 25.00 C ATOM 0 H1 ALA A 1 -9.030 14.102 19.109 1.00 25.00 H new ATOM 0 H2 ALA A 1 -7.480 14.358 19.755 1.00 25.00 H new ATOM 0 H3 ALA A 1 -8.564 15.657 19.607 1.00 25.00 H new ATOM 0 HA ALA A 1 -8.390 14.580 17.099 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -7.294 16.806 16.633 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -8.679 16.982 17.738 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -7.019 17.014 18.379 1.00 25.00 H new ATOM 10 N TYR A 2 -6.091 14.149 16.257 1.00 25.00 N ATOM 11 CA TYR A 2 -4.838 13.545 15.820 1.00 25.00 C ATOM 12 C TYR A 2 -4.185 14.420 14.756 1.00 25.00 C ATOM 13 O TYR A 2 -4.762 15.413 14.325 1.00 25.00 O ATOM 14 CB TYR A 2 -5.092 12.139 15.281 1.00 25.00 C ATOM 15 CG TYR A 2 -3.979 11.177 15.637 1.00 25.00 C ATOM 16 CD1 TYR A 2 -3.810 10.746 16.968 1.00 25.00 C ATOM 17 CD2 TYR A 2 -3.086 10.701 14.659 1.00 25.00 C ATOM 18 CE1 TYR A 2 -2.762 9.853 17.318 1.00 25.00 C ATOM 19 CE2 TYR A 2 -2.035 9.807 15.004 1.00 25.00 C ATOM 20 CZ TYR A 2 -1.889 9.392 16.331 1.00 25.00 C ATOM 21 OH TYR A 2 -0.880 8.525 16.669 1.00 25.00 O ATOM 0 H TYR A 2 -6.750 14.330 15.500 1.00 25.00 H new ATOM 0 HA TYR A 2 -4.161 13.469 16.671 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -6.035 11.764 15.680 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -5.199 12.182 14.197 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -4.486 11.099 17.732 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -3.200 11.019 13.633 1.00 25.00 H new ATOM 0 HE1 TYR A 2 -2.641 9.532 18.342 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -1.354 9.451 14.245 1.00 25.00 H new ATOM 0 HH TYR A 2 -0.362 8.298 15.869 1.00 25.00 H new ATOM 31 N ARG A 3 -2.980 14.050 14.343 1.00 25.00 N ATOM 32 CA ARG A 3 -2.225 14.800 13.338 1.00 25.00 C ATOM 33 C ARG A 3 -2.136 13.962 12.060 1.00 25.00 C ATOM 34 O ARG A 3 -2.235 12.737 12.123 1.00 25.00 O ATOM 35 CB ARG A 3 -0.825 15.139 13.881 1.00 25.00 C ATOM 36 CG ARG A 3 -0.002 13.929 14.371 1.00 25.00 C ATOM 37 CD ARG A 3 0.125 13.894 15.902 1.00 25.00 C ATOM 38 NE ARG A 3 0.916 15.030 16.418 1.00 25.00 N ATOM 39 CZ ARG A 3 0.475 15.978 17.240 1.00 25.00 C ATOM 40 NH1 ARG A 3 -0.752 15.997 17.710 1.00 25.00 N ATOM 41 NH2 ARG A 3 1.290 16.932 17.598 1.00 25.00 N ATOM 0 H ARG A 3 -2.496 13.223 14.692 1.00 25.00 H new ATOM 0 HA ARG A 3 -2.730 15.739 13.109 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -0.262 15.648 13.099 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -0.933 15.843 14.706 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -0.473 13.008 14.026 1.00 25.00 H new ATOM 0 HG3 ARG A 3 0.993 13.964 13.926 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -0.869 13.912 16.349 1.00 25.00 H new ATOM 0 HD3 ARG A 3 0.594 12.958 16.206 1.00 25.00 H new ATOM 0 HE ARG A 3 1.888 15.093 16.117 1.00 25.00 H new ATOM 0 HH11 ARG A 3 -1.410 15.264 17.447 1.00 25.00 H new ATOM 0 HH12 ARG A 3 -1.046 16.745 18.338 1.00 25.00 H new ATOM 0 HH21 ARG A 3 2.248 16.942 17.248 1.00 25.00 H new ATOM 0 HH22 ARG A 3 0.969 17.667 18.228 1.00 25.00 H new ATOM 55 N PRO A 4 -1.990 14.606 10.888 1.00 25.00 N ATOM 56 CA PRO A 4 -1.950 13.814 9.654 1.00 25.00 C ATOM 57 C PRO A 4 -0.644 13.046 9.474 1.00 25.00 C ATOM 58 O PRO A 4 0.373 13.376 10.081 1.00 25.00 O ATOM 59 CB PRO A 4 -2.103 14.880 8.564 1.00 25.00 C ATOM 60 CG PRO A 4 -1.468 16.080 9.150 1.00 25.00 C ATOM 61 CD PRO A 4 -1.879 16.051 10.600 1.00 25.00 C ATOM 0 HA PRO A 4 -2.719 13.042 9.641 1.00 25.00 H new ATOM 0 HB2 PRO A 4 -1.611 14.579 7.639 1.00 25.00 H new ATOM 0 HB3 PRO A 4 -3.151 15.059 8.324 1.00 25.00 H new ATOM 0 HG2 PRO A 4 -0.384 16.048 9.044 1.00 25.00 H new ATOM 0 HG3 PRO A 4 -1.810 16.991 8.658 1.00 25.00 H new ATOM 0 HD2 PRO A 4 -1.139 16.534 11.238 1.00 25.00 H new ATOM 0 HD3 PRO A 4 -2.825 16.568 10.761 1.00 25.00 H new ATOM 69 N SER A 5 -0.684 12.038 8.613 1.00 25.00 N ATOM 70 CA SER A 5 0.492 11.230 8.280 1.00 25.00 C ATOM 71 C SER A 5 0.427 10.880 6.796 1.00 25.00 C ATOM 72 O SER A 5 0.013 9.794 6.419 1.00 25.00 O ATOM 73 CB SER A 5 0.535 9.956 9.128 1.00 25.00 C ATOM 74 OG SER A 5 1.758 9.262 8.939 1.00 25.00 O ATOM 0 H SER A 5 -1.532 11.753 8.123 1.00 25.00 H new ATOM 0 HA SER A 5 1.399 11.796 8.492 1.00 25.00 H new ATOM 0 HB2 SER A 5 0.416 10.211 10.181 1.00 25.00 H new ATOM 0 HB3 SER A 5 -0.300 9.308 8.861 1.00 25.00 H new ATOM 0 HG SER A 5 1.845 9.003 7.998 1.00 25.00 H new ATOM 80 N GLU A 6 0.786 11.839 5.957 1.00 25.00 N ATOM 81 CA GLU A 6 0.711 11.683 4.499 1.00 25.00 C ATOM 82 C GLU A 6 1.835 10.797 3.946 1.00 25.00 C ATOM 83 O GLU A 6 1.857 10.440 2.768 1.00 25.00 O ATOM 84 CB GLU A 6 0.744 13.065 3.838 1.00 25.00 C ATOM 85 CG GLU A 6 2.051 13.860 4.020 1.00 25.00 C ATOM 86 CD GLU A 6 1.989 14.825 5.172 1.00 25.00 C ATOM 87 OE1 GLU A 6 1.629 14.528 6.281 1.00 25.00 O ATOM 88 OE2 GLU A 6 2.372 16.015 4.870 1.00 25.00 O ATOM 0 H GLU A 6 1.138 12.748 6.259 1.00 25.00 H new ATOM 0 HA GLU A 6 -0.228 11.181 4.264 1.00 25.00 H new ATOM 0 HB2 GLU A 6 0.561 12.942 2.771 1.00 25.00 H new ATOM 0 HB3 GLU A 6 -0.079 13.658 4.236 1.00 25.00 H new ATOM 0 HG2 GLU A 6 2.875 13.164 4.178 1.00 25.00 H new ATOM 0 HG3 GLU A 6 2.268 14.408 3.103 1.00 25.00 H new ATOM 96 N THR A 7 2.758 10.444 4.824 1.00 25.00 N ATOM 97 CA THR A 7 3.859 9.543 4.501 1.00 25.00 C ATOM 98 C THR A 7 3.744 8.308 5.377 1.00 25.00 C ATOM 99 O THR A 7 3.270 8.380 6.512 1.00 25.00 O ATOM 100 CB THR A 7 5.224 10.203 4.777 1.00 25.00 C ATOM 101 OG1 THR A 7 5.209 10.779 6.088 1.00 25.00 O ATOM 102 CG2 THR A 7 5.518 11.306 3.778 1.00 25.00 C ATOM 0 H THR A 7 2.768 10.775 5.789 1.00 25.00 H new ATOM 0 HA THR A 7 3.799 9.291 3.442 1.00 25.00 H new ATOM 0 HB THR A 7 5.993 9.435 4.692 1.00 25.00 H new ATOM 0 HG1 THR A 7 6.075 11.199 6.271 1.00 25.00 H new ATOM 0 HG21 THR A 7 6.488 11.750 4.001 1.00 25.00 H new ATOM 0 HG22 THR A 7 5.533 10.890 2.771 1.00 25.00 H new ATOM 0 HG23 THR A 7 4.745 12.071 3.843 1.00 25.00 H new ATOM 110 N LEU A 8 4.196 7.184 4.846 1.00 25.00 N ATOM 111 CA LEU A 8 4.167 5.905 5.542 1.00 25.00 C ATOM 112 C LEU A 8 5.476 5.177 5.324 1.00 25.00 C ATOM 113 O LEU A 8 5.933 5.009 4.193 1.00 25.00 O ATOM 114 CB LEU A 8 3.049 5.039 4.990 1.00 25.00 C ATOM 115 CG LEU A 8 1.648 5.252 5.546 1.00 25.00 C ATOM 116 CD1 LEU A 8 0.680 4.518 4.667 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.525 4.777 6.995 1.00 25.00 C ATOM 0 H LEU A 8 4.598 7.132 3.910 1.00 25.00 H new ATOM 0 HA LEU A 8 4.007 6.092 6.604 1.00 25.00 H new ATOM 0 HB2 LEU A 8 3.008 5.191 3.911 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.320 3.996 5.155 1.00 25.00 H new ATOM 0 HG LEU A 8 1.427 6.319 5.551 1.00 25.00 H new ATOM 0 HD11 LEU A 8 -0.333 4.656 5.046 1.00 25.00 H new ATOM 0 HD12 LEU A 8 0.743 4.908 3.651 1.00 25.00 H new ATOM 0 HD13 LEU A 8 0.925 3.456 4.664 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.509 4.949 7.349 1.00 25.00 H new ATOM 0 HD22 LEU A 8 1.753 3.713 7.050 1.00 25.00 H new ATOM 0 HD23 LEU A 8 2.226 5.331 7.620 1.00 25.00 H new ATOM 129 N CYS A 9 6.067 4.722 6.413 1.00 25.00 N ATOM 130 CA CYS A 9 7.345 4.028 6.373 1.00 25.00 C ATOM 131 C CYS A 9 7.494 3.295 7.698 1.00 25.00 C ATOM 132 O CYS A 9 6.560 3.275 8.488 1.00 25.00 O ATOM 133 CB CYS A 9 8.481 5.039 6.180 1.00 25.00 C ATOM 134 SG CYS A 9 9.888 4.374 5.233 1.00 25.00 S ATOM 0 H CYS A 9 5.677 4.822 7.350 1.00 25.00 H new ATOM 0 HA CYS A 9 7.387 3.324 5.542 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.091 5.919 5.668 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.834 5.369 7.157 1.00 25.00 H new ATOM 139 N GLY A 10 8.657 2.707 7.947 1.00 25.00 N ATOM 140 CA GLY A 10 8.917 2.082 9.242 1.00 25.00 C ATOM 141 C GLY A 10 7.983 0.937 9.588 1.00 25.00 C ATOM 142 O GLY A 10 7.666 0.722 10.746 1.00 25.00 O ATOM 0 H GLY A 10 9.427 2.648 7.281 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.943 1.713 9.254 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.843 2.842 10.019 1.00 25.00 H new ATOM 146 N GLY A 11 7.509 0.221 8.580 1.00 25.00 N ATOM 147 CA GLY A 11 6.591 -0.887 8.809 1.00 25.00 C ATOM 148 C GLY A 11 5.129 -0.483 8.836 1.00 25.00 C ATOM 149 O GLY A 11 4.274 -1.284 8.491 1.00 25.00 O ATOM 0 H GLY A 11 7.742 0.385 7.601 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.737 -1.633 8.028 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.843 -1.364 9.756 1.00 25.00 H new ATOM 153 N GLU A 12 4.829 0.766 9.167 1.00 25.00 N ATOM 154 CA GLU A 12 3.438 1.242 9.191 1.00 25.00 C ATOM 155 C GLU A 12 2.843 1.221 7.783 1.00 25.00 C ATOM 156 O GLU A 12 1.648 1.039 7.597 1.00 25.00 O ATOM 157 CB GLU A 12 3.372 2.660 9.757 1.00 25.00 C ATOM 158 CG GLU A 12 3.870 2.767 11.192 1.00 25.00 C ATOM 159 CD GLU A 12 3.751 4.161 11.735 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.239 5.123 11.215 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.062 4.234 12.816 1.00 25.00 O ATOM 0 H GLU A 12 5.521 1.470 9.423 1.00 25.00 H new ATOM 0 HA GLU A 12 2.859 0.576 9.831 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.964 3.322 9.125 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.342 3.013 9.711 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.301 2.084 11.823 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.912 2.450 11.237 1.00 25.00 H new ATOM 168 N LEU A 13 3.706 1.348 6.787 1.00 25.00 N ATOM 169 CA LEU A 13 3.288 1.241 5.392 1.00 25.00 C ATOM 170 C LEU A 13 2.705 -0.155 5.119 1.00 25.00 C ATOM 171 O LEU A 13 1.728 -0.301 4.403 1.00 25.00 O ATOM 172 CB LEU A 13 4.504 1.463 4.480 1.00 25.00 C ATOM 173 CG LEU A 13 4.281 1.324 2.965 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.119 2.166 2.461 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.569 1.731 2.248 1.00 25.00 C ATOM 0 H LEU A 13 4.702 1.526 6.916 1.00 25.00 H new ATOM 0 HA LEU A 13 2.526 1.994 5.191 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.894 2.462 4.674 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.280 0.756 4.773 1.00 25.00 H new ATOM 0 HG LEU A 13 4.026 0.285 2.754 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.009 2.028 1.385 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.202 1.857 2.962 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.312 3.217 2.674 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.430 1.639 1.171 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.812 2.764 2.496 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.384 1.080 2.566 1.00 25.00 H new ATOM 187 N VAL A 14 3.329 -1.174 5.693 1.00 25.00 N ATOM 188 CA VAL A 14 2.911 -2.564 5.493 1.00 25.00 C ATOM 189 C VAL A 14 1.602 -2.826 6.231 1.00 25.00 C ATOM 190 O VAL A 14 0.733 -3.530 5.728 1.00 25.00 O ATOM 191 CB VAL A 14 4.018 -3.552 5.984 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.575 -5.003 5.829 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.315 -3.329 5.184 1.00 25.00 C ATOM 0 H VAL A 14 4.136 -1.067 6.308 1.00 25.00 H new ATOM 0 HA VAL A 14 2.756 -2.729 4.427 1.00 25.00 H new ATOM 0 HB VAL A 14 4.195 -3.355 7.041 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.367 -5.665 6.179 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.673 -5.173 6.418 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.367 -5.210 4.779 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.081 -4.022 5.533 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.124 -3.503 4.125 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.659 -2.305 5.327 1.00 25.00 H new ATOM 203 N ASP A 15 1.445 -2.216 7.396 1.00 25.00 N ATOM 204 CA ASP A 15 0.196 -2.324 8.154 1.00 25.00 C ATOM 205 C ASP A 15 -0.947 -1.730 7.334 1.00 25.00 C ATOM 206 O ASP A 15 -1.991 -2.348 7.150 1.00 25.00 O ATOM 207 CB ASP A 15 0.333 -1.578 9.480 1.00 25.00 C ATOM 208 CG ASP A 15 -0.883 -1.742 10.363 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.770 -0.867 10.317 1.00 25.00 O ATOM 210 OD2 ASP A 15 -0.933 -2.724 11.127 1.00 25.00 O ATOM 0 H ASP A 15 2.161 -1.642 7.841 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.018 -3.373 8.360 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.214 -1.942 10.009 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.495 -0.518 9.282 1.00 25.00 H new ATOM 215 N THR A 16 -0.703 -0.566 6.752 1.00 25.00 N ATOM 216 CA THR A 16 -1.692 0.078 5.891 1.00 25.00 C ATOM 217 C THR A 16 -1.986 -0.774 4.658 1.00 25.00 C ATOM 218 O THR A 16 -3.130 -0.898 4.250 1.00 25.00 O ATOM 219 CB THR A 16 -1.210 1.467 5.436 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.839 2.240 6.582 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.309 2.219 4.692 1.00 25.00 C ATOM 0 H THR A 16 0.168 -0.046 6.858 1.00 25.00 H new ATOM 0 HA THR A 16 -2.604 0.188 6.478 1.00 25.00 H new ATOM 0 HB THR A 16 -0.360 1.324 4.768 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.005 1.901 6.946 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.937 3.196 4.384 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.607 1.650 3.811 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.169 2.349 5.348 1.00 25.00 H new ATOM 229 N LEU A 17 -0.967 -1.386 4.073 1.00 25.00 N ATOM 230 CA LEU A 17 -1.170 -2.252 2.907 1.00 25.00 C ATOM 231 C LEU A 17 -2.069 -3.434 3.269 1.00 25.00 C ATOM 232 O LEU A 17 -2.942 -3.807 2.491 1.00 25.00 O ATOM 233 CB LEU A 17 0.177 -2.752 2.371 1.00 25.00 C ATOM 234 CG LEU A 17 0.910 -1.772 1.437 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.408 -2.057 1.424 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.367 -1.867 0.004 1.00 25.00 C ATOM 0 H LEU A 17 0.003 -1.304 4.378 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.660 -1.670 2.127 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.826 -2.978 3.217 1.00 25.00 H new ATOM 0 HB3 LEU A 17 0.013 -3.687 1.835 1.00 25.00 H new ATOM 0 HG LEU A 17 0.737 -0.766 1.818 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.907 -1.353 0.758 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.808 -1.948 2.432 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.582 -3.074 1.073 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.902 -1.164 -0.635 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.509 -2.880 -0.372 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.696 -1.624 0.001 1.00 25.00 H new ATOM 248 N GLN A 18 -1.912 -3.984 4.465 1.00 25.00 N ATOM 249 CA GLN A 18 -2.794 -5.062 4.919 1.00 25.00 C ATOM 250 C GLN A 18 -4.213 -4.547 5.132 1.00 25.00 C ATOM 251 O GLN A 18 -5.167 -5.223 4.788 1.00 25.00 O ATOM 252 CB GLN A 18 -2.286 -5.680 6.221 1.00 25.00 C ATOM 253 CG GLN A 18 -1.043 -6.521 6.037 1.00 25.00 C ATOM 254 CD GLN A 18 -0.521 -7.071 7.340 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.218 -7.746 8.072 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.721 -6.799 7.621 1.00 25.00 N ATOM 0 H GLN A 18 -1.193 -3.709 5.135 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.798 -5.826 4.141 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.076 -4.884 6.935 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.073 -6.297 6.654 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.263 -7.346 5.360 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.267 -5.919 5.564 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.275 -6.229 6.982 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.140 -7.156 8.480 1.00 25.00 H new ATOM 265 N PHE A 19 -4.359 -3.350 5.675 1.00 25.00 N ATOM 266 CA PHE A 19 -5.686 -2.781 5.904 1.00 25.00 C ATOM 267 C PHE A 19 -6.433 -2.472 4.597 1.00 25.00 C ATOM 268 O PHE A 19 -7.612 -2.788 4.456 1.00 25.00 O ATOM 269 CB PHE A 19 -5.562 -1.497 6.730 1.00 25.00 C ATOM 270 CG PHE A 19 -6.884 -0.863 7.058 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.647 -1.323 8.147 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.384 0.194 6.273 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.900 -0.737 8.452 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.633 0.787 6.568 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.395 0.317 7.657 1.00 25.00 C ATOM 0 H PHE A 19 -3.584 -2.753 5.965 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.265 -3.530 6.443 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.036 -1.721 7.658 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.951 -0.780 6.182 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.273 -2.132 8.757 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.806 0.556 5.435 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.475 -1.097 9.292 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.003 1.599 5.960 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.353 0.762 7.881 1.00 25.00 H new ATOM 285 N VAL A 20 -5.754 -1.833 3.657 1.00 25.00 N ATOM 286 CA VAL A 20 -6.380 -1.412 2.399 1.00 25.00 C ATOM 287 C VAL A 20 -6.678 -2.605 1.489 1.00 25.00 C ATOM 288 O VAL A 20 -7.737 -2.665 0.860 1.00 25.00 O ATOM 289 CB VAL A 20 -5.460 -0.388 1.643 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.043 -0.001 0.274 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.289 0.887 2.482 1.00 25.00 C ATOM 0 H VAL A 20 -4.766 -1.591 3.736 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.326 -0.932 2.652 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.496 -0.873 1.488 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.377 0.709 -0.217 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.143 -0.893 -0.344 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.023 0.456 0.412 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.649 1.590 1.949 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.264 1.342 2.655 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.832 0.634 3.439 1.00 25.00 H new ATOM 301 N CYS A 21 -5.746 -3.540 1.393 1.00 25.00 N ATOM 302 CA CYS A 21 -5.903 -4.661 0.467 1.00 25.00 C ATOM 303 C CYS A 21 -6.599 -5.867 1.094 1.00 25.00 C ATOM 304 O CYS A 21 -7.233 -6.666 0.399 1.00 25.00 O ATOM 305 CB CYS A 21 -4.533 -5.071 -0.055 1.00 25.00 C ATOM 306 SG CYS A 21 -3.582 -3.659 -0.712 1.00 25.00 S ATOM 0 H CYS A 21 -4.882 -3.550 1.935 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.543 -4.321 -0.347 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.968 -5.542 0.749 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.656 -5.818 -0.839 1.00 25.00 H new ATOM 311 N GLY A 22 -6.484 -6.001 2.404 1.00 25.00 N ATOM 312 CA GLY A 22 -7.115 -7.104 3.105 1.00 25.00 C ATOM 313 C GLY A 22 -6.601 -8.465 2.677 1.00 25.00 C ATOM 314 O GLY A 22 -5.438 -8.642 2.309 1.00 25.00 O ATOM 0 H GLY A 22 -5.961 -5.361 3.002 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.953 -6.984 4.176 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.191 -7.062 2.938 1.00 25.00 H new ATOM 318 N ASP A 23 -7.518 -9.419 2.692 1.00 25.00 N ATOM 319 CA ASP A 23 -7.263 -10.819 2.328 1.00 25.00 C ATOM 320 C ASP A 23 -6.721 -11.003 0.903 1.00 25.00 C ATOM 321 O ASP A 23 -6.158 -12.034 0.567 1.00 25.00 O ATOM 322 CB ASP A 23 -8.593 -11.571 2.447 1.00 25.00 C ATOM 323 CG ASP A 23 -8.457 -13.054 2.170 1.00 25.00 C ATOM 324 OD1 ASP A 23 -7.804 -13.759 2.963 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.091 -13.524 1.192 1.00 25.00 O ATOM 0 H ASP A 23 -8.486 -9.246 2.963 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.495 -11.201 3.000 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.997 -11.429 3.449 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.312 -11.140 1.750 1.00 25.00 H new ATOM 330 N ARG A 24 -6.885 -9.990 0.060 1.00 25.00 N ATOM 331 CA ARG A 24 -6.447 -10.088 -1.332 1.00 25.00 C ATOM 332 C ARG A 24 -4.934 -10.121 -1.461 1.00 25.00 C ATOM 333 O ARG A 24 -4.412 -10.603 -2.462 1.00 25.00 O ATOM 334 CB ARG A 24 -6.997 -8.910 -2.146 1.00 25.00 C ATOM 335 CG ARG A 24 -8.506 -8.654 -1.963 1.00 25.00 C ATOM 336 CD ARG A 24 -9.350 -9.907 -2.173 1.00 25.00 C ATOM 337 NE ARG A 24 -9.161 -10.463 -3.519 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.496 -11.692 -3.891 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.010 -12.565 -3.057 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.309 -12.043 -5.130 1.00 25.00 N ATOM 0 H ARG A 24 -7.313 -9.099 0.310 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.838 -11.028 -1.721 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.452 -8.008 -1.869 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.798 -9.091 -3.202 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.685 -8.266 -0.960 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.827 -7.884 -2.665 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.083 -10.656 -1.428 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.403 -9.668 -2.021 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.739 -9.857 -4.223 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.166 -12.309 -2.082 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.254 -13.500 -3.384 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.912 -11.378 -5.794 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.559 -12.983 -5.437 1.00 25.00 H new ATOM 354 N GLY A 25 -4.239 -9.603 -0.460 1.00 25.00 N ATOM 355 CA GLY A 25 -2.791 -9.534 -0.509 1.00 25.00 C ATOM 356 C GLY A 25 -2.351 -8.285 -1.242 1.00 25.00 C ATOM 357 O GLY A 25 -3.174 -7.548 -1.788 1.00 25.00 O ATOM 0 H GLY A 25 -4.654 -9.226 0.392 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.385 -9.532 0.503 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.394 -10.417 -1.010 1.00 25.00 H new ATOM 361 N PHE A 26 -1.055 -8.026 -1.244 1.00 25.00 N ATOM 362 CA PHE A 26 -0.514 -6.819 -1.861 1.00 25.00 C ATOM 363 C PHE A 26 0.903 -7.061 -2.356 1.00 25.00 C ATOM 364 O PHE A 26 1.530 -8.061 -2.011 1.00 25.00 O ATOM 365 CB PHE A 26 -0.514 -5.676 -0.838 1.00 25.00 C ATOM 366 CG PHE A 26 0.349 -5.938 0.371 1.00 25.00 C ATOM 367 CD1 PHE A 26 1.727 -5.644 0.347 1.00 25.00 C ATOM 368 CD2 PHE A 26 -0.210 -6.474 1.547 1.00 25.00 C ATOM 369 CE1 PHE A 26 2.544 -5.899 1.475 1.00 25.00 C ATOM 370 CE2 PHE A 26 0.601 -6.729 2.683 1.00 25.00 C ATOM 371 CZ PHE A 26 1.978 -6.446 2.640 1.00 25.00 C ATOM 0 H PHE A 26 -0.353 -8.635 -0.825 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.139 -6.550 -2.712 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.171 -4.764 -1.327 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.538 -5.496 -0.509 1.00 25.00 H new ATOM 0 HD1 PHE A 26 2.166 -5.219 -0.543 1.00 25.00 H new ATOM 0 HD2 PHE A 26 -1.267 -6.693 1.585 1.00 25.00 H new ATOM 0 HE1 PHE A 26 3.600 -5.674 1.441 1.00 25.00 H new ATOM 0 HE2 PHE A 26 0.161 -7.140 3.580 1.00 25.00 H new ATOM 0 HZ PHE A 26 2.599 -6.648 3.500 1.00 25.00 H new ATOM 381 N TYR A 27 1.412 -6.124 -3.142 1.00 25.00 N ATOM 382 CA TYR A 27 2.775 -6.186 -3.650 1.00 25.00 C ATOM 383 C TYR A 27 3.622 -5.076 -3.044 1.00 25.00 C ATOM 384 O TYR A 27 3.110 -4.059 -2.584 1.00 25.00 O ATOM 385 CB TYR A 27 2.776 -6.052 -5.173 1.00 25.00 C ATOM 386 CG TYR A 27 2.111 -7.217 -5.870 1.00 25.00 C ATOM 387 CD1 TYR A 27 2.752 -8.471 -5.943 1.00 25.00 C ATOM 388 CD2 TYR A 27 0.838 -7.077 -6.459 1.00 25.00 C ATOM 389 CE1 TYR A 27 2.135 -9.568 -6.599 1.00 25.00 C ATOM 390 CE2 TYR A 27 0.224 -8.172 -7.125 1.00 25.00 C ATOM 391 CZ TYR A 27 0.879 -9.406 -7.183 1.00 25.00 C ATOM 392 OH TYR A 27 0.293 -10.472 -7.820 1.00 25.00 O ATOM 0 H TYR A 27 0.893 -5.300 -3.446 1.00 25.00 H new ATOM 0 HA TYR A 27 3.200 -7.150 -3.371 1.00 25.00 H new ATOM 0 HB2 TYR A 27 2.265 -5.130 -5.451 1.00 25.00 H new ATOM 0 HB3 TYR A 27 3.804 -5.965 -5.524 1.00 25.00 H new ATOM 0 HD1 TYR A 27 3.726 -8.598 -5.494 1.00 25.00 H new ATOM 0 HD2 TYR A 27 0.324 -6.129 -6.404 1.00 25.00 H new ATOM 0 HE1 TYR A 27 2.636 -10.524 -6.646 1.00 25.00 H new ATOM 0 HE2 TYR A 27 -0.746 -8.051 -7.585 1.00 25.00 H new ATOM 0 HH TYR A 27 -0.580 -10.202 -8.174 1.00 25.00 H new ATOM 402 N PHE A 28 4.932 -5.271 -3.073 1.00 25.00 N ATOM 403 CA PHE A 28 5.874 -4.283 -2.567 1.00 25.00 C ATOM 404 C PHE A 28 6.887 -4.009 -3.675 1.00 25.00 C ATOM 405 O PHE A 28 6.834 -4.634 -4.725 1.00 25.00 O ATOM 406 CB PHE A 28 6.555 -4.793 -1.291 1.00 25.00 C ATOM 407 CG PHE A 28 6.876 -3.699 -0.303 1.00 25.00 C ATOM 408 CD1 PHE A 28 5.879 -3.219 0.568 1.00 25.00 C ATOM 409 CD2 PHE A 28 8.167 -3.138 -0.237 1.00 25.00 C ATOM 410 CE1 PHE A 28 6.161 -2.180 1.491 1.00 25.00 C ATOM 411 CE2 PHE A 28 8.458 -2.097 0.679 1.00 25.00 C ATOM 412 CZ PHE A 28 7.452 -1.617 1.543 1.00 25.00 C ATOM 0 H PHE A 28 5.370 -6.113 -3.446 1.00 25.00 H new ATOM 0 HA PHE A 28 5.362 -3.359 -2.299 1.00 25.00 H new ATOM 0 HB2 PHE A 28 5.907 -5.527 -0.811 1.00 25.00 H new ATOM 0 HB3 PHE A 28 7.476 -5.309 -1.561 1.00 25.00 H new ATOM 0 HD1 PHE A 28 4.888 -3.647 0.533 1.00 25.00 H new ATOM 0 HD2 PHE A 28 8.943 -3.506 -0.892 1.00 25.00 H new ATOM 0 HE1 PHE A 28 5.387 -1.821 2.153 1.00 25.00 H new ATOM 0 HE2 PHE A 28 9.450 -1.671 0.716 1.00 25.00 H new ATOM 0 HZ PHE A 28 7.670 -0.822 2.241 1.00 25.00 H new ATOM 422 N SER A 29 7.798 -3.077 -3.437 1.00 25.00 N ATOM 423 CA SER A 29 8.762 -2.628 -4.447 1.00 25.00 C ATOM 424 C SER A 29 9.657 -3.701 -5.083 1.00 25.00 C ATOM 425 O SER A 29 10.115 -3.504 -6.194 1.00 25.00 O ATOM 426 CB SER A 29 9.654 -1.574 -3.809 1.00 25.00 C ATOM 427 OG SER A 29 8.892 -0.782 -2.905 1.00 25.00 O ATOM 0 H SER A 29 7.895 -2.606 -2.538 1.00 25.00 H new ATOM 0 HA SER A 29 8.153 -2.257 -5.272 1.00 25.00 H new ATOM 0 HB2 SER A 29 10.479 -2.053 -3.281 1.00 25.00 H new ATOM 0 HB3 SER A 29 10.094 -0.941 -4.580 1.00 25.00 H new ATOM 0 HG SER A 29 9.268 -0.861 -2.004 1.00 25.00 H new ATOM 433 N ARG A 30 9.867 -4.813 -4.368 1.00 25.00 N ATOM 434 CA ARG A 30 10.693 -5.976 -4.806 1.00 25.00 C ATOM 435 C ARG A 30 12.201 -5.663 -5.050 1.00 25.00 C ATOM 436 O ARG A 30 12.577 -4.528 -5.317 1.00 25.00 O ATOM 437 CB ARG A 30 10.007 -6.709 -5.993 1.00 25.00 C ATOM 438 CG ARG A 30 10.468 -6.340 -7.410 1.00 25.00 C ATOM 439 CD ARG A 30 11.492 -7.307 -7.935 1.00 25.00 C ATOM 440 NE ARG A 30 10.946 -8.243 -8.931 1.00 25.00 N ATOM 441 CZ ARG A 30 11.673 -9.064 -9.681 1.00 25.00 C ATOM 442 NH1 ARG A 30 12.982 -9.098 -9.607 1.00 25.00 N ATOM 443 NH2 ARG A 30 11.075 -9.860 -10.521 1.00 25.00 N ATOM 0 H ARG A 30 9.462 -4.945 -3.441 1.00 25.00 H new ATOM 0 HA ARG A 30 10.730 -6.663 -3.960 1.00 25.00 H new ATOM 0 HB2 ARG A 30 10.155 -7.780 -5.859 1.00 25.00 H new ATOM 0 HB3 ARG A 30 8.935 -6.525 -5.929 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.608 -6.323 -8.079 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.887 -5.334 -7.405 1.00 25.00 H new ATOM 0 HD2 ARG A 30 12.314 -6.749 -8.383 1.00 25.00 H new ATOM 0 HD3 ARG A 30 11.908 -7.874 -7.102 1.00 25.00 H new ATOM 0 HE ARG A 30 9.934 -8.263 -9.055 1.00 25.00 H new ATOM 0 HH11 ARG A 30 13.472 -8.482 -8.959 1.00 25.00 H new ATOM 0 HH12 ARG A 30 13.510 -9.741 -10.198 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.058 -9.849 -10.598 1.00 25.00 H new ATOM 0 HH22 ARG A 30 11.624 -10.494 -11.102 1.00 25.00 H new ATOM 457 N PRO A 31 13.091 -6.662 -4.851 1.00 25.00 N ATOM 458 CA PRO A 31 14.517 -6.316 -4.986 1.00 25.00 C ATOM 459 C PRO A 31 14.967 -6.028 -6.422 1.00 25.00 C ATOM 460 O PRO A 31 14.479 -6.635 -7.377 1.00 25.00 O ATOM 461 CB PRO A 31 15.220 -7.558 -4.433 1.00 25.00 C ATOM 462 CG PRO A 31 14.280 -8.668 -4.726 1.00 25.00 C ATOM 463 CD PRO A 31 12.922 -8.076 -4.456 1.00 25.00 C ATOM 0 HA PRO A 31 14.749 -5.388 -4.463 1.00 25.00 H new ATOM 0 HB2 PRO A 31 16.186 -7.716 -4.913 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.407 -7.467 -3.363 1.00 25.00 H new ATOM 0 HG2 PRO A 31 14.370 -9.005 -5.759 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.472 -9.532 -4.090 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.144 -8.568 -5.040 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.642 -8.171 -3.407 1.00 25.00 H new ATOM 471 N ALA A 32 15.914 -5.108 -6.555 1.00 25.00 N ATOM 472 CA ALA A 32 16.429 -4.689 -7.855 1.00 25.00 C ATOM 473 C ALA A 32 17.964 -4.688 -7.832 1.00 25.00 C ATOM 474 O ALA A 32 18.580 -4.956 -6.801 1.00 25.00 O ATOM 475 CB ALA A 32 15.890 -3.282 -8.196 1.00 25.00 C ATOM 0 H ALA A 32 16.348 -4.630 -5.765 1.00 25.00 H new ATOM 0 HA ALA A 32 16.095 -5.388 -8.622 1.00 25.00 H new ATOM 0 HB1 ALA A 32 16.275 -2.970 -9.167 1.00 25.00 H new ATOM 0 HB2 ALA A 32 14.801 -3.308 -8.229 1.00 25.00 H new ATOM 0 HB3 ALA A 32 16.213 -2.574 -7.433 1.00 25.00 H new ATOM 481 N SER A 33 18.563 -4.378 -8.972 1.00 25.00 N ATOM 482 CA SER A 33 20.015 -4.318 -9.111 1.00 25.00 C ATOM 483 C SER A 33 20.621 -3.149 -8.326 1.00 25.00 C ATOM 484 O SER A 33 19.914 -2.272 -7.857 1.00 25.00 O ATOM 485 CB SER A 33 20.357 -4.159 -10.592 1.00 25.00 C ATOM 486 OG SER A 33 19.678 -5.140 -11.358 1.00 25.00 O ATOM 0 H SER A 33 18.057 -4.160 -9.830 1.00 25.00 H new ATOM 0 HA SER A 33 20.434 -5.240 -8.707 1.00 25.00 H new ATOM 0 HB2 SER A 33 20.077 -3.162 -10.933 1.00 25.00 H new ATOM 0 HB3 SER A 33 21.433 -4.254 -10.737 1.00 25.00 H new ATOM 0 HG SER A 33 19.902 -5.028 -12.305 1.00 25.00 H new ATOM 492 N ARG A 34 21.945 -3.114 -8.228 1.00 25.00 N ATOM 493 CA ARG A 34 22.648 -2.014 -7.545 1.00 25.00 C ATOM 494 C ARG A 34 22.483 -0.673 -8.267 1.00 25.00 C ATOM 495 O ARG A 34 22.612 0.386 -7.656 1.00 25.00 O ATOM 496 CB ARG A 34 24.154 -2.321 -7.480 1.00 25.00 C ATOM 497 CG ARG A 34 24.572 -3.364 -6.437 1.00 25.00 C ATOM 498 CD ARG A 34 24.511 -2.796 -5.016 1.00 25.00 C ATOM 499 NE ARG A 34 25.382 -3.543 -4.087 1.00 25.00 N ATOM 500 CZ ARG A 34 25.013 -4.580 -3.340 1.00 25.00 C ATOM 501 NH1 ARG A 34 23.795 -5.066 -3.359 1.00 25.00 N ATOM 502 NH2 ARG A 34 25.894 -5.135 -2.557 1.00 25.00 N ATOM 0 H ARG A 34 22.561 -3.831 -8.610 1.00 25.00 H new ATOM 0 HA ARG A 34 22.209 -1.935 -6.550 1.00 25.00 H new ATOM 0 HB2 ARG A 34 24.479 -2.664 -8.462 1.00 25.00 H new ATOM 0 HB3 ARG A 34 24.687 -1.393 -7.274 1.00 25.00 H new ATOM 0 HG2 ARG A 34 23.920 -4.234 -6.510 1.00 25.00 H new ATOM 0 HG3 ARG A 34 25.585 -3.706 -6.649 1.00 25.00 H new ATOM 0 HD2 ARG A 34 24.810 -1.748 -5.031 1.00 25.00 H new ATOM 0 HD3 ARG A 34 23.483 -2.829 -4.656 1.00 25.00 H new ATOM 0 HE ARG A 34 26.352 -3.237 -4.011 1.00 25.00 H new ATOM 0 HH11 ARG A 34 23.088 -4.647 -3.963 1.00 25.00 H new ATOM 0 HH12 ARG A 34 23.555 -5.863 -2.770 1.00 25.00 H new ATOM 0 HH21 ARG A 34 26.847 -4.773 -2.525 1.00 25.00 H new ATOM 0 HH22 ARG A 34 25.631 -5.931 -1.976 1.00 25.00 H new ATOM 516 N VAL A 35 22.248 -0.733 -9.568 1.00 25.00 N ATOM 517 CA VAL A 35 22.220 0.450 -10.431 1.00 25.00 C ATOM 518 C VAL A 35 20.931 0.501 -11.246 1.00 25.00 C ATOM 519 O VAL A 35 20.180 -0.470 -11.265 1.00 25.00 O ATOM 520 CB VAL A 35 23.397 0.390 -11.437 1.00 25.00 C ATOM 521 CG1 VAL A 35 24.746 0.448 -10.701 1.00 25.00 C ATOM 522 CG2 VAL A 35 23.304 -0.899 -12.268 1.00 25.00 C ATOM 0 H VAL A 35 22.070 -1.607 -10.063 1.00 25.00 H new ATOM 0 HA VAL A 35 22.291 1.328 -9.789 1.00 25.00 H new ATOM 0 HB VAL A 35 23.332 1.252 -12.101 1.00 25.00 H new ATOM 0 HG11 VAL A 35 25.558 0.404 -11.426 1.00 25.00 H new ATOM 0 HG12 VAL A 35 24.813 1.378 -10.137 1.00 25.00 H new ATOM 0 HG13 VAL A 35 24.824 -0.397 -10.018 1.00 25.00 H new ATOM 0 HG21 VAL A 35 24.133 -0.937 -12.974 1.00 25.00 H new ATOM 0 HG22 VAL A 35 23.351 -1.763 -11.605 1.00 25.00 H new ATOM 0 HG23 VAL A 35 22.361 -0.912 -12.815 1.00 25.00 H new ATOM 532 N SER A 36 20.722 1.624 -11.937 1.00 25.00 N ATOM 533 CA SER A 36 19.592 1.828 -12.864 1.00 25.00 C ATOM 534 C SER A 36 18.260 1.309 -12.326 1.00 25.00 C ATOM 535 O SER A 36 17.510 0.623 -13.019 1.00 25.00 O ATOM 536 CB SER A 36 19.907 1.197 -14.229 1.00 25.00 C ATOM 537 OG SER A 36 20.163 -0.190 -14.120 1.00 25.00 O ATOM 0 H SER A 36 21.339 2.433 -11.871 1.00 25.00 H new ATOM 0 HA SER A 36 19.472 2.906 -12.976 1.00 25.00 H new ATOM 0 HB2 SER A 36 19.069 1.360 -14.907 1.00 25.00 H new ATOM 0 HB3 SER A 36 20.773 1.693 -14.668 1.00 25.00 H new ATOM 0 HG SER A 36 20.358 -0.557 -15.007 1.00 25.00 H new ATOM 543 N ARG A 37 17.981 1.638 -11.075 1.00 25.00 N ATOM 544 CA ARG A 37 16.798 1.142 -10.363 1.00 25.00 C ATOM 545 C ARG A 37 15.550 1.968 -10.673 1.00 25.00 C ATOM 546 O ARG A 37 14.859 2.414 -9.782 1.00 25.00 O ATOM 547 CB ARG A 37 17.080 1.176 -8.859 1.00 25.00 C ATOM 548 CG ARG A 37 18.271 0.306 -8.438 1.00 25.00 C ATOM 549 CD ARG A 37 19.375 1.109 -7.755 1.00 25.00 C ATOM 550 NE ARG A 37 18.897 1.938 -6.634 1.00 25.00 N ATOM 551 CZ ARG A 37 19.681 2.629 -5.811 1.00 25.00 C ATOM 552 NH1 ARG A 37 20.990 2.596 -5.898 1.00 25.00 N ATOM 553 NH2 ARG A 37 19.136 3.366 -4.885 1.00 25.00 N ATOM 0 H ARG A 37 18.567 2.259 -10.516 1.00 25.00 H new ATOM 0 HA ARG A 37 16.601 0.123 -10.696 1.00 25.00 H new ATOM 0 HB2 ARG A 37 17.268 2.206 -8.556 1.00 25.00 H new ATOM 0 HB3 ARG A 37 16.191 0.844 -8.323 1.00 25.00 H new ATOM 0 HG2 ARG A 37 17.924 -0.475 -7.762 1.00 25.00 H new ATOM 0 HG3 ARG A 37 18.680 -0.192 -9.317 1.00 25.00 H new ATOM 0 HD2 ARG A 37 20.138 0.422 -7.388 1.00 25.00 H new ATOM 0 HD3 ARG A 37 19.854 1.753 -8.493 1.00 25.00 H new ATOM 0 HE ARG A 37 17.890 1.985 -6.478 1.00 25.00 H new ATOM 0 HH11 ARG A 37 21.439 2.027 -6.615 1.00 25.00 H new ATOM 0 HH12 ARG A 37 21.558 3.140 -5.249 1.00 25.00 H new ATOM 0 HH21 ARG A 37 18.121 3.408 -4.798 1.00 25.00 H new ATOM 0 HH22 ARG A 37 19.725 3.901 -4.247 1.00 25.00 H new ATOM 567 N ARG A 38 15.292 2.176 -11.954 1.00 25.00 N ATOM 568 CA ARG A 38 14.152 2.979 -12.427 1.00 25.00 C ATOM 569 C ARG A 38 12.844 2.173 -12.471 1.00 25.00 C ATOM 570 O ARG A 38 12.116 2.174 -13.458 1.00 25.00 O ATOM 571 CB ARG A 38 14.477 3.550 -13.808 1.00 25.00 C ATOM 572 CG ARG A 38 14.956 2.509 -14.816 1.00 25.00 C ATOM 573 CD ARG A 38 14.834 3.066 -16.201 1.00 25.00 C ATOM 574 NE ARG A 38 15.366 2.141 -17.217 1.00 25.00 N ATOM 575 CZ ARG A 38 15.400 2.377 -18.526 1.00 25.00 C ATOM 576 NH1 ARG A 38 14.945 3.490 -19.047 1.00 25.00 N ATOM 577 NH2 ARG A 38 15.904 1.471 -19.322 1.00 25.00 N ATOM 0 H ARG A 38 15.865 1.795 -12.707 1.00 25.00 H new ATOM 0 HA ARG A 38 13.994 3.790 -11.716 1.00 25.00 H new ATOM 0 HB2 ARG A 38 13.589 4.042 -14.204 1.00 25.00 H new ATOM 0 HB3 ARG A 38 15.245 4.316 -13.701 1.00 25.00 H new ATOM 0 HG2 ARG A 38 15.992 2.238 -14.611 1.00 25.00 H new ATOM 0 HG3 ARG A 38 14.364 1.599 -14.725 1.00 25.00 H new ATOM 0 HD2 ARG A 38 13.786 3.277 -16.416 1.00 25.00 H new ATOM 0 HD3 ARG A 38 15.368 4.014 -16.259 1.00 25.00 H new ATOM 0 HE ARG A 38 15.738 1.249 -16.891 1.00 25.00 H new ATOM 0 HH11 ARG A 38 14.548 4.211 -18.444 1.00 25.00 H new ATOM 0 HH12 ARG A 38 14.988 3.636 -20.056 1.00 25.00 H new ATOM 0 HH21 ARG A 38 16.264 0.598 -18.937 1.00 25.00 H new ATOM 0 HH22 ARG A 38 15.937 1.637 -20.328 1.00 25.00 H new ATOM 591 N SER A 39 12.583 1.465 -11.392 1.00 25.00 N ATOM 592 CA SER A 39 11.388 0.636 -11.242 1.00 25.00 C ATOM 593 C SER A 39 10.388 1.351 -10.338 1.00 25.00 C ATOM 594 O SER A 39 10.780 2.167 -9.524 1.00 25.00 O ATOM 595 CB SER A 39 11.788 -0.688 -10.595 1.00 25.00 C ATOM 596 OG SER A 39 12.587 -0.450 -9.447 1.00 25.00 O ATOM 0 H SER A 39 13.199 1.444 -10.579 1.00 25.00 H new ATOM 0 HA SER A 39 10.935 0.456 -12.217 1.00 25.00 H new ATOM 0 HB2 SER A 39 10.896 -1.249 -10.316 1.00 25.00 H new ATOM 0 HB3 SER A 39 12.339 -1.299 -11.310 1.00 25.00 H new ATOM 0 HG SER A 39 12.836 -1.305 -9.039 1.00 25.00 H new ATOM 602 N ARG A 40 9.106 1.022 -10.449 1.00 25.00 N ATOM 603 CA ARG A 40 8.104 1.594 -9.539 1.00 25.00 C ATOM 604 C ARG A 40 8.238 0.911 -8.179 1.00 25.00 C ATOM 605 O ARG A 40 8.681 -0.233 -8.100 1.00 25.00 O ATOM 606 CB ARG A 40 6.670 1.412 -10.081 1.00 25.00 C ATOM 607 CG ARG A 40 6.195 -0.053 -10.197 1.00 25.00 C ATOM 608 CD ARG A 40 4.668 -0.155 -10.279 1.00 25.00 C ATOM 609 NE ARG A 40 4.121 0.402 -11.529 1.00 25.00 N ATOM 610 CZ ARG A 40 2.829 0.437 -11.845 1.00 25.00 C ATOM 611 NH1 ARG A 40 1.897 -0.026 -11.048 1.00 25.00 N ATOM 612 NH2 ARG A 40 2.468 0.952 -12.989 1.00 25.00 N ATOM 0 H ARG A 40 8.734 0.375 -11.144 1.00 25.00 H new ATOM 0 HA ARG A 40 8.283 2.665 -9.449 1.00 25.00 H new ATOM 0 HB2 ARG A 40 5.981 1.951 -9.430 1.00 25.00 H new ATOM 0 HB3 ARG A 40 6.608 1.877 -11.065 1.00 25.00 H new ATOM 0 HG2 ARG A 40 6.637 -0.509 -11.083 1.00 25.00 H new ATOM 0 HG3 ARG A 40 6.551 -0.619 -9.336 1.00 25.00 H new ATOM 0 HD2 ARG A 40 4.374 -1.201 -10.194 1.00 25.00 H new ATOM 0 HD3 ARG A 40 4.228 0.369 -9.431 1.00 25.00 H new ATOM 0 HE ARG A 40 4.782 0.790 -12.202 1.00 25.00 H new ATOM 0 HH11 ARG A 40 2.151 -0.432 -10.148 1.00 25.00 H new ATOM 0 HH12 ARG A 40 0.917 0.020 -11.328 1.00 25.00 H new ATOM 0 HH21 ARG A 40 3.173 1.321 -13.627 1.00 25.00 H new ATOM 0 HH22 ARG A 40 1.481 0.985 -13.244 1.00 25.00 H new ATOM 626 N GLY A 41 7.793 1.573 -7.123 1.00 25.00 N ATOM 627 CA GLY A 41 7.782 0.952 -5.813 1.00 25.00 C ATOM 628 C GLY A 41 6.905 1.703 -4.840 1.00 25.00 C ATOM 629 O GLY A 41 6.917 2.927 -4.810 1.00 25.00 O ATOM 0 H GLY A 41 7.439 2.529 -7.148 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.429 -0.075 -5.901 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.799 0.907 -5.424 1.00 25.00 H new ATOM 633 N ILE A 42 6.148 0.977 -4.027 1.00 25.00 N ATOM 634 CA ILE A 42 5.251 1.600 -3.050 1.00 25.00 C ATOM 635 C ILE A 42 6.066 2.380 -2.008 1.00 25.00 C ATOM 636 O ILE A 42 5.639 3.429 -1.531 1.00 25.00 O ATOM 637 CB ILE A 42 4.320 0.521 -2.370 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.321 1.167 -1.392 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.141 -0.551 -1.619 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.203 1.957 -2.048 1.00 25.00 C ATOM 0 H ILE A 42 6.134 -0.043 -4.021 1.00 25.00 H new ATOM 0 HA ILE A 42 4.602 2.305 -3.569 1.00 25.00 H new ATOM 0 HB ILE A 42 3.767 0.042 -3.178 1.00 25.00 H new ATOM 0 HG12 ILE A 42 2.879 0.383 -0.776 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.868 1.829 -0.721 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.465 -1.275 -1.165 1.00 25.00 H new ATOM 0 HG22 ILE A 42 5.801 -1.061 -2.320 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.737 -0.074 -0.841 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.552 2.373 -1.279 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.629 2.767 -2.640 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.624 1.299 -2.696 1.00 25.00 H new ATOM 652 N VAL A 43 7.267 1.906 -1.696 1.00 25.00 N ATOM 653 CA VAL A 43 8.108 2.585 -0.713 1.00 25.00 C ATOM 654 C VAL A 43 8.533 3.960 -1.231 1.00 25.00 C ATOM 655 O VAL A 43 8.661 4.906 -0.471 1.00 25.00 O ATOM 656 CB VAL A 43 9.356 1.718 -0.319 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.427 1.689 -1.435 1.00 25.00 C ATOM 658 CG2 VAL A 43 9.975 2.229 0.979 1.00 25.00 C ATOM 0 H VAL A 43 7.678 1.065 -2.102 1.00 25.00 H new ATOM 0 HA VAL A 43 7.516 2.725 0.192 1.00 25.00 H new ATOM 0 HB VAL A 43 9.000 0.698 -0.176 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.270 1.077 -1.115 1.00 25.00 H new ATOM 0 HG12 VAL A 43 9.996 1.266 -2.342 1.00 25.00 H new ATOM 0 HG13 VAL A 43 10.771 2.704 -1.636 1.00 25.00 H new ATOM 0 HG21 VAL A 43 10.839 1.616 1.236 1.00 25.00 H new ATOM 0 HG22 VAL A 43 10.291 3.264 0.849 1.00 25.00 H new ATOM 0 HG23 VAL A 43 9.238 2.173 1.780 1.00 25.00 H new ATOM 668 N GLU A 44 8.712 4.089 -2.534 1.00 25.00 N ATOM 669 CA GLU A 44 9.128 5.360 -3.101 1.00 25.00 C ATOM 670 C GLU A 44 7.979 6.335 -3.092 1.00 25.00 C ATOM 671 O GLU A 44 8.162 7.524 -2.866 1.00 25.00 O ATOM 672 CB GLU A 44 9.654 5.156 -4.509 1.00 25.00 C ATOM 673 CG GLU A 44 11.114 5.508 -4.597 1.00 25.00 C ATOM 674 CD GLU A 44 11.730 5.096 -5.920 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.678 3.886 -6.235 1.00 25.00 O ATOM 676 OE2 GLU A 44 12.306 5.955 -6.618 1.00 25.00 O ATOM 0 H GLU A 44 8.578 3.339 -3.212 1.00 25.00 H new ATOM 0 HA GLU A 44 9.931 5.775 -2.492 1.00 25.00 H new ATOM 0 HB2 GLU A 44 9.508 4.118 -4.808 1.00 25.00 H new ATOM 0 HB3 GLU A 44 9.085 5.772 -5.206 1.00 25.00 H new ATOM 0 HG2 GLU A 44 11.234 6.583 -4.463 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.652 5.023 -3.782 1.00 25.00 H new ATOM 683 N GLU A 45 6.779 5.818 -3.284 1.00 25.00 N ATOM 684 CA GLU A 45 5.607 6.671 -3.273 1.00 25.00 C ATOM 685 C GLU A 45 5.268 7.164 -1.873 1.00 25.00 C ATOM 686 O GLU A 45 4.852 8.291 -1.725 1.00 25.00 O ATOM 687 CB GLU A 45 4.387 5.932 -3.825 1.00 25.00 C ATOM 688 CG GLU A 45 4.508 5.491 -5.281 1.00 25.00 C ATOM 689 CD GLU A 45 4.843 6.625 -6.213 1.00 25.00 C ATOM 690 OE1 GLU A 45 5.671 6.541 -7.073 1.00 25.00 O ATOM 691 OE2 GLU A 45 4.135 7.697 -6.019 1.00 25.00 O ATOM 0 H GLU A 45 6.592 4.829 -3.447 1.00 25.00 H new ATOM 0 HA GLU A 45 5.849 7.527 -3.903 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.203 5.052 -3.208 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.514 6.578 -3.727 1.00 25.00 H new ATOM 0 HG2 GLU A 45 5.278 4.724 -5.360 1.00 25.00 H new ATOM 0 HG3 GLU A 45 3.570 5.034 -5.596 1.00 25.00 H new ATOM 698 N CYS A 46 5.383 6.300 -0.870 1.00 25.00 N ATOM 699 CA CYS A 46 4.917 6.637 0.482 1.00 25.00 C ATOM 700 C CYS A 46 5.985 7.013 1.511 1.00 25.00 C ATOM 701 O CYS A 46 5.662 7.630 2.514 1.00 25.00 O ATOM 702 CB CYS A 46 4.122 5.464 1.047 1.00 25.00 C ATOM 703 SG CYS A 46 2.594 5.077 0.131 1.00 25.00 S ATOM 0 H CYS A 46 5.790 5.369 -0.960 1.00 25.00 H new ATOM 0 HA CYS A 46 4.324 7.540 0.335 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.759 4.580 1.056 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.864 5.681 2.084 1.00 25.00 H new ATOM 708 N CYS A 47 7.233 6.613 1.307 1.00 25.00 N ATOM 709 CA CYS A 47 8.291 6.915 2.282 1.00 25.00 C ATOM 710 C CYS A 47 9.201 8.020 1.760 1.00 25.00 C ATOM 711 O CYS A 47 9.538 8.951 2.481 1.00 25.00 O ATOM 712 CB CYS A 47 9.110 5.655 2.589 1.00 25.00 C ATOM 713 SG CYS A 47 10.325 5.868 3.930 1.00 25.00 S ATOM 0 H CYS A 47 7.542 6.086 0.490 1.00 25.00 H new ATOM 0 HA CYS A 47 7.821 7.260 3.203 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.428 4.847 2.855 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.633 5.345 1.684 1.00 25.00 H new ATOM 718 N PHE A 48 9.588 7.922 0.495 1.00 25.00 N ATOM 719 CA PHE A 48 10.438 8.948 -0.117 1.00 25.00 C ATOM 720 C PHE A 48 9.586 10.137 -0.560 1.00 25.00 C ATOM 721 O PHE A 48 10.078 11.257 -0.690 1.00 25.00 O ATOM 722 CB PHE A 48 11.205 8.373 -1.308 1.00 25.00 C ATOM 723 CG PHE A 48 12.280 7.390 -0.918 1.00 25.00 C ATOM 724 CD1 PHE A 48 11.977 6.032 -0.694 1.00 25.00 C ATOM 725 CD2 PHE A 48 13.611 7.821 -0.770 1.00 25.00 C ATOM 726 CE1 PHE A 48 12.986 5.111 -0.339 1.00 25.00 C ATOM 727 CE2 PHE A 48 14.634 6.910 -0.413 1.00 25.00 C ATOM 728 CZ PHE A 48 14.319 5.551 -0.196 1.00 25.00 C ATOM 0 H PHE A 48 9.333 7.154 -0.126 1.00 25.00 H new ATOM 0 HA PHE A 48 11.161 9.287 0.625 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.501 7.881 -1.979 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.659 9.192 -1.866 1.00 25.00 H new ATOM 0 HD1 PHE A 48 10.957 5.691 -0.796 1.00 25.00 H new ATOM 0 HD2 PHE A 48 13.856 8.861 -0.931 1.00 25.00 H new ATOM 0 HE1 PHE A 48 12.738 4.072 -0.177 1.00 25.00 H new ATOM 0 HE2 PHE A 48 15.652 7.254 -0.307 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.095 4.851 0.078 1.00 25.00 H new ATOM 738 N ARG A 49 8.301 9.887 -0.775 1.00 25.00 N ATOM 739 CA ARG A 49 7.336 10.929 -1.134 1.00 25.00 C ATOM 740 C ARG A 49 6.062 10.726 -0.330 1.00 25.00 C ATOM 741 O ARG A 49 5.975 9.809 0.469 1.00 25.00 O ATOM 742 CB ARG A 49 7.021 10.876 -2.636 1.00 25.00 C ATOM 743 CG ARG A 49 8.220 11.204 -3.493 1.00 25.00 C ATOM 744 CD ARG A 49 7.823 11.605 -4.904 1.00 25.00 C ATOM 745 NE ARG A 49 8.268 12.981 -5.191 1.00 25.00 N ATOM 746 CZ ARG A 49 7.565 14.086 -4.962 1.00 25.00 C ATOM 747 NH1 ARG A 49 6.350 14.064 -4.467 1.00 25.00 N ATOM 748 NH2 ARG A 49 8.100 15.243 -5.241 1.00 25.00 N ATOM 0 H ARG A 49 7.893 8.955 -0.706 1.00 25.00 H new ATOM 0 HA ARG A 49 7.763 11.906 -0.907 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.657 9.881 -2.892 1.00 25.00 H new ATOM 0 HB3 ARG A 49 6.217 11.577 -2.860 1.00 25.00 H new ATOM 0 HG2 ARG A 49 8.784 12.015 -3.031 1.00 25.00 H new ATOM 0 HG3 ARG A 49 8.882 10.339 -3.535 1.00 25.00 H new ATOM 0 HD2 ARG A 49 8.265 10.915 -5.623 1.00 25.00 H new ATOM 0 HD3 ARG A 49 6.741 11.534 -5.018 1.00 25.00 H new ATOM 0 HE ARG A 49 9.195 13.095 -5.601 1.00 25.00 H new ATOM 0 HH11 ARG A 49 5.907 13.173 -4.241 1.00 25.00 H new ATOM 0 HH12 ARG A 49 5.848 14.938 -4.308 1.00 25.00 H new ATOM 0 HH21 ARG A 49 9.043 15.289 -5.628 1.00 25.00 H new ATOM 0 HH22 ARG A 49 7.576 16.101 -5.072 1.00 25.00 H new ATOM 762 N SER A 50 5.089 11.590 -0.559 1.00 25.00 N ATOM 763 CA SER A 50 3.762 11.482 0.054 1.00 25.00 C ATOM 764 C SER A 50 2.895 10.620 -0.861 1.00 25.00 C ATOM 765 O SER A 50 3.071 10.668 -2.083 1.00 25.00 O ATOM 766 CB SER A 50 3.144 12.877 0.169 1.00 25.00 C ATOM 767 OG SER A 50 1.839 12.834 0.710 1.00 25.00 O ATOM 0 H SER A 50 5.191 12.394 -1.178 1.00 25.00 H new ATOM 0 HA SER A 50 3.832 11.038 1.047 1.00 25.00 H new ATOM 0 HB2 SER A 50 3.777 13.503 0.798 1.00 25.00 H new ATOM 0 HB3 SER A 50 3.113 13.342 -0.816 1.00 25.00 H new ATOM 0 HG SER A 50 1.740 12.030 1.262 1.00 25.00 H new ATOM 773 N CYS A 51 1.944 9.880 -0.299 1.00 25.00 N ATOM 774 CA CYS A 51 1.047 9.053 -1.110 1.00 25.00 C ATOM 775 C CYS A 51 -0.395 9.102 -0.610 1.00 25.00 C ATOM 776 O CYS A 51 -0.661 9.499 0.517 1.00 25.00 O ATOM 777 CB CYS A 51 1.542 7.602 -1.145 1.00 25.00 C ATOM 778 SG CYS A 51 1.413 6.702 0.431 1.00 25.00 S ATOM 0 H CYS A 51 1.773 9.834 0.705 1.00 25.00 H new ATOM 0 HA CYS A 51 1.058 9.464 -2.119 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.976 7.060 -1.902 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.585 7.598 -1.463 1.00 25.00 H new ATOM 783 N ASP A 52 -1.312 8.711 -1.484 1.00 25.00 N ATOM 784 CA ASP A 52 -2.747 8.767 -1.204 1.00 25.00 C ATOM 785 C ASP A 52 -3.340 7.371 -1.101 1.00 25.00 C ATOM 786 O ASP A 52 -2.784 6.412 -1.631 1.00 25.00 O ATOM 787 CB ASP A 52 -3.458 9.502 -2.339 1.00 25.00 C ATOM 788 CG ASP A 52 -2.999 10.933 -2.476 1.00 25.00 C ATOM 789 OD1 ASP A 52 -3.523 11.797 -1.748 1.00 25.00 O ATOM 790 OD2 ASP A 52 -2.119 11.194 -3.322 1.00 25.00 O ATOM 0 H ASP A 52 -1.086 8.345 -2.409 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.884 9.287 -0.256 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -3.280 8.975 -3.277 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -4.533 9.484 -2.162 1.00 25.00 H new ATOM 795 N LEU A 53 -4.512 7.278 -0.486 1.00 25.00 N ATOM 796 CA LEU A 53 -5.226 6.006 -0.344 1.00 25.00 C ATOM 797 C LEU A 53 -5.521 5.363 -1.700 1.00 25.00 C ATOM 798 O LEU A 53 -5.308 4.170 -1.886 1.00 25.00 O ATOM 799 CB LEU A 53 -6.551 6.252 0.396 1.00 25.00 C ATOM 800 CG LEU A 53 -7.468 5.034 0.603 1.00 25.00 C ATOM 801 CD1 LEU A 53 -6.803 3.969 1.458 1.00 25.00 C ATOM 802 CD2 LEU A 53 -8.769 5.486 1.259 1.00 25.00 C ATOM 0 H LEU A 53 -4.996 8.075 -0.072 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.589 5.324 0.220 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.320 6.673 1.374 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.111 7.009 -0.153 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.674 4.594 -0.373 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -7.482 3.125 1.581 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -5.888 3.631 0.971 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -6.561 4.386 2.436 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.420 4.625 1.407 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -8.550 5.945 2.223 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -9.267 6.212 0.617 1.00 25.00 H new ATOM 814 N ALA A 54 -5.993 6.165 -2.646 1.00 25.00 N ATOM 815 CA ALA A 54 -6.337 5.662 -3.976 1.00 25.00 C ATOM 816 C ALA A 54 -5.112 5.070 -4.672 1.00 25.00 C ATOM 817 O ALA A 54 -5.199 4.043 -5.330 1.00 25.00 O ATOM 818 CB ALA A 54 -6.938 6.798 -4.819 1.00 25.00 C ATOM 0 H ALA A 54 -6.147 7.165 -2.520 1.00 25.00 H new ATOM 0 HA ALA A 54 -7.075 4.867 -3.868 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.193 6.420 -5.809 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.837 7.176 -4.332 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.211 7.604 -4.915 1.00 25.00 H new ATOM 824 N LEU A 55 -3.968 5.715 -4.507 1.00 25.00 N ATOM 825 CA LEU A 55 -2.725 5.231 -5.091 1.00 25.00 C ATOM 826 C LEU A 55 -2.295 3.944 -4.398 1.00 25.00 C ATOM 827 O LEU A 55 -1.923 2.973 -5.046 1.00 25.00 O ATOM 828 CB LEU A 55 -1.649 6.308 -4.935 1.00 25.00 C ATOM 829 CG LEU A 55 -0.179 5.873 -5.022 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.172 5.158 -6.321 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.682 7.104 -4.866 1.00 25.00 C ATOM 0 H LEU A 55 -3.873 6.578 -3.972 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.871 5.019 -6.150 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.820 7.065 -5.701 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.798 6.792 -3.970 1.00 25.00 H new ATOM 0 HG LEU A 55 0.001 5.150 -4.226 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.226 4.881 -6.310 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.438 4.260 -6.418 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.021 5.821 -7.165 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.733 6.822 -4.924 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.452 7.812 -5.662 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.483 7.567 -3.899 1.00 25.00 H new ATOM 843 N LEU A 56 -2.357 3.929 -3.078 1.00 25.00 N ATOM 844 CA LEU A 56 -1.925 2.765 -2.314 1.00 25.00 C ATOM 845 C LEU A 56 -2.742 1.526 -2.694 1.00 25.00 C ATOM 846 O LEU A 56 -2.209 0.425 -2.818 1.00 25.00 O ATOM 847 CB LEU A 56 -2.032 3.079 -0.818 1.00 25.00 C ATOM 848 CG LEU A 56 -1.136 2.224 0.084 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.675 3.048 1.277 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.845 0.976 0.570 1.00 25.00 C ATOM 0 H LEU A 56 -2.700 4.705 -2.512 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.885 2.540 -2.550 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.784 4.129 -0.663 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.068 2.947 -0.507 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.277 1.908 -0.507 1.00 25.00 H new ATOM 0 HD11 LEU A 56 -0.038 2.437 1.917 1.00 25.00 H new ATOM 0 HD12 LEU A 56 -0.113 3.914 0.926 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.543 3.384 1.844 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.173 0.400 1.206 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.730 1.259 1.140 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.143 0.370 -0.286 1.00 25.00 H new ATOM 862 N GLU A 57 -4.020 1.738 -2.972 1.00 25.00 N ATOM 863 CA GLU A 57 -4.929 0.674 -3.396 1.00 25.00 C ATOM 864 C GLU A 57 -4.496 -0.008 -4.706 1.00 25.00 C ATOM 865 O GLU A 57 -4.819 -1.166 -4.947 1.00 25.00 O ATOM 866 CB GLU A 57 -6.329 1.279 -3.559 1.00 25.00 C ATOM 867 CG GLU A 57 -7.454 0.262 -3.654 1.00 25.00 C ATOM 868 CD GLU A 57 -8.810 0.908 -3.704 1.00 25.00 C ATOM 869 OE1 GLU A 57 -8.996 2.092 -3.633 1.00 25.00 O ATOM 870 OE2 GLU A 57 -9.776 0.070 -3.838 1.00 25.00 O ATOM 0 H GLU A 57 -4.461 2.656 -2.911 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.918 -0.103 -2.632 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.525 1.939 -2.714 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.340 1.898 -4.456 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.313 -0.349 -4.546 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.406 -0.409 -2.797 1.00 25.00 H new ATOM 878 N THR A 58 -3.745 0.688 -5.546 1.00 25.00 N ATOM 879 CA THR A 58 -3.305 0.111 -6.823 1.00 25.00 C ATOM 880 C THR A 58 -2.187 -0.919 -6.659 1.00 25.00 C ATOM 881 O THR A 58 -1.878 -1.662 -7.588 1.00 25.00 O ATOM 882 CB THR A 58 -2.848 1.194 -7.826 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.621 1.784 -7.390 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.899 2.290 -7.949 1.00 25.00 C ATOM 0 H THR A 58 -3.427 1.642 -5.377 1.00 25.00 H new ATOM 0 HA THR A 58 -4.184 -0.397 -7.219 1.00 25.00 H new ATOM 0 HB THR A 58 -2.707 0.715 -8.795 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.731 2.135 -6.482 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.558 3.043 -8.660 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.836 1.858 -8.300 1.00 25.00 H new ATOM 0 HG23 THR A 58 -4.056 2.755 -6.976 1.00 25.00 H new ATOM 892 N TYR A 59 -1.568 -0.955 -5.484 1.00 25.00 N ATOM 893 CA TYR A 59 -0.507 -1.927 -5.202 1.00 25.00 C ATOM 894 C TYR A 59 -1.077 -3.199 -4.566 1.00 25.00 C ATOM 895 O TYR A 59 -0.332 -4.133 -4.251 1.00 25.00 O ATOM 896 CB TYR A 59 0.563 -1.310 -4.294 1.00 25.00 C ATOM 897 CG TYR A 59 1.540 -0.430 -5.053 1.00 25.00 C ATOM 898 CD1 TYR A 59 1.263 0.933 -5.291 1.00 25.00 C ATOM 899 CD2 TYR A 59 2.747 -0.964 -5.549 1.00 25.00 C ATOM 900 CE1 TYR A 59 2.185 1.753 -6.002 1.00 25.00 C ATOM 901 CE2 TYR A 59 3.667 -0.150 -6.267 1.00 25.00 C ATOM 902 CZ TYR A 59 3.378 1.199 -6.481 1.00 25.00 C ATOM 903 OH TYR A 59 4.278 1.979 -7.167 1.00 25.00 O ATOM 0 H TYR A 59 -1.779 -0.325 -4.710 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.044 -2.201 -6.150 1.00 25.00 H new ATOM 0 HB2 TYR A 59 0.078 -0.720 -3.517 1.00 25.00 H new ATOM 0 HB3 TYR A 59 1.112 -2.107 -3.793 1.00 25.00 H new ATOM 0 HD1 TYR A 59 0.339 1.360 -4.929 1.00 25.00 H new ATOM 0 HD2 TYR A 59 2.977 -2.006 -5.382 1.00 25.00 H new ATOM 0 HE1 TYR A 59 1.965 2.797 -6.171 1.00 25.00 H new ATOM 0 HE2 TYR A 59 4.585 -0.574 -6.645 1.00 25.00 H new ATOM 0 HH TYR A 59 5.051 1.435 -7.426 1.00 25.00 H new ATOM 913 N CYS A 60 -2.391 -3.256 -4.413 1.00 25.00 N ATOM 914 CA CYS A 60 -3.041 -4.464 -3.916 1.00 25.00 C ATOM 915 C CYS A 60 -2.984 -5.543 -4.993 1.00 25.00 C ATOM 916 O CYS A 60 -2.853 -5.245 -6.181 1.00 25.00 O ATOM 917 CB CYS A 60 -4.504 -4.180 -3.562 1.00 25.00 C ATOM 918 SG CYS A 60 -4.718 -2.950 -2.236 1.00 25.00 S ATOM 0 H CYS A 60 -3.027 -2.487 -4.624 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.521 -4.801 -3.019 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -5.022 -3.831 -4.455 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -4.982 -5.112 -3.260 1.00 25.00 H new ATOM 923 N ALA A 61 -3.094 -6.795 -4.584 1.00 25.00 N ATOM 924 CA ALA A 61 -3.112 -7.892 -5.531 1.00 25.00 C ATOM 925 C ALA A 61 -4.553 -8.158 -5.958 1.00 25.00 C ATOM 926 O ALA A 61 -5.497 -7.819 -5.245 1.00 25.00 O ATOM 927 CB ALA A 61 -2.496 -9.138 -4.911 1.00 25.00 C ATOM 0 H ALA A 61 -3.172 -7.075 -3.606 1.00 25.00 H new ATOM 0 HA ALA A 61 -2.521 -7.627 -6.407 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.517 -9.953 -5.635 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.464 -8.931 -4.627 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -3.065 -9.424 -4.026 1.00 25.00 H new ATOM 933 N THR A 62 -4.676 -8.807 -7.113 1.00 25.00 N ATOM 934 CA THR A 62 -5.956 -9.170 -7.757 1.00 25.00 C ATOM 935 C THR A 62 -6.720 -7.921 -8.250 1.00 25.00 C ATOM 936 O THR A 62 -6.484 -6.810 -7.786 1.00 25.00 O ATOM 937 CB THR A 62 -6.858 -10.105 -6.856 1.00 25.00 C ATOM 938 OG1 THR A 62 -7.552 -9.343 -5.868 1.00 25.00 O ATOM 939 CG2 THR A 62 -6.018 -11.173 -6.150 1.00 25.00 C ATOM 0 H THR A 62 -3.865 -9.109 -7.653 1.00 25.00 H new ATOM 0 HA THR A 62 -5.701 -9.762 -8.636 1.00 25.00 H new ATOM 0 HB THR A 62 -7.576 -10.590 -7.517 1.00 25.00 H new ATOM 0 HG1 THR A 62 -6.975 -8.617 -5.550 1.00 25.00 H new ATOM 0 HG21 THR A 62 -6.666 -11.800 -5.538 1.00 25.00 H new ATOM 0 HG22 THR A 62 -5.514 -11.790 -6.894 1.00 25.00 H new ATOM 0 HG23 THR A 62 -5.275 -10.691 -5.515 1.00 25.00 H new ATOM 947 N PRO A 63 -7.575 -8.076 -9.278 1.00 25.00 N ATOM 948 CA PRO A 63 -8.198 -6.864 -9.828 1.00 25.00 C ATOM 949 C PRO A 63 -9.257 -6.223 -8.935 1.00 25.00 C ATOM 950 O PRO A 63 -9.892 -6.884 -8.108 1.00 25.00 O ATOM 951 CB PRO A 63 -8.823 -7.368 -11.130 1.00 25.00 C ATOM 952 CG PRO A 63 -9.142 -8.790 -10.854 1.00 25.00 C ATOM 953 CD PRO A 63 -7.975 -9.276 -10.035 1.00 25.00 C ATOM 0 HA PRO A 63 -7.463 -6.068 -9.945 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -9.718 -6.802 -11.387 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -8.132 -7.270 -11.967 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -10.081 -8.889 -10.309 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -9.247 -9.361 -11.776 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -8.260 -10.094 -9.373 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -7.165 -9.643 -10.665 1.00 25.00 H new ATOM 961 N ALA A 64 -9.461 -4.927 -9.144 1.00 25.00 N ATOM 962 CA ALA A 64 -10.452 -4.159 -8.398 1.00 25.00 C ATOM 963 C ALA A 64 -11.877 -4.590 -8.770 1.00 25.00 C ATOM 964 O ALA A 64 -12.397 -4.242 -9.832 1.00 25.00 O ATOM 965 CB ALA A 64 -10.259 -2.657 -8.670 1.00 25.00 C ATOM 0 H ALA A 64 -8.946 -4.380 -9.834 1.00 25.00 H new ATOM 0 HA ALA A 64 -10.310 -4.352 -7.335 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -11.001 -2.088 -8.111 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -9.259 -2.356 -8.357 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -10.379 -2.462 -9.736 1.00 25.00 H new ATOM 971 N LYS A 65 -12.494 -5.361 -7.890 1.00 25.00 N ATOM 972 CA LYS A 65 -13.863 -5.832 -8.096 1.00 25.00 C ATOM 973 C LYS A 65 -14.856 -4.689 -7.891 1.00 25.00 C ATOM 974 O LYS A 65 -14.549 -3.710 -7.222 1.00 25.00 O ATOM 975 CB LYS A 65 -14.180 -6.974 -7.117 1.00 25.00 C ATOM 976 CG LYS A 65 -14.189 -6.548 -5.643 1.00 25.00 C ATOM 977 CD LYS A 65 -14.512 -7.716 -4.724 1.00 25.00 C ATOM 978 CE LYS A 65 -14.597 -7.238 -3.275 1.00 25.00 C ATOM 979 NZ LYS A 65 -14.919 -8.360 -2.328 1.00 25.00 N ATOM 0 H LYS A 65 -12.069 -5.678 -7.019 1.00 25.00 H new ATOM 0 HA LYS A 65 -13.953 -6.199 -9.118 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -15.153 -7.395 -7.369 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -13.445 -7.768 -7.251 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -13.216 -6.134 -5.378 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -14.923 -5.756 -5.497 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -15.457 -8.171 -5.021 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -13.745 -8.485 -4.817 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -13.649 -6.782 -2.988 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -15.361 -6.464 -3.193 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -14.967 -7.991 -1.357 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -15.835 -8.779 -2.585 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -14.178 -9.087 -2.386 1.00 25.00 H new ATOM 993 N SER A 66 -16.060 -4.878 -8.415 1.00 25.00 N ATOM 994 CA SER A 66 -17.186 -3.955 -8.207 1.00 25.00 C ATOM 995 C SER A 66 -16.877 -2.487 -8.508 1.00 25.00 C ATOM 996 O SER A 66 -17.129 -1.600 -7.698 1.00 25.00 O ATOM 997 CB SER A 66 -17.688 -4.080 -6.767 1.00 25.00 C ATOM 998 OG SER A 66 -17.918 -5.445 -6.438 1.00 25.00 O ATOM 0 H SER A 66 -16.292 -5.680 -9.002 1.00 25.00 H new ATOM 0 HA SER A 66 -17.949 -4.253 -8.926 1.00 25.00 H new ATOM 0 HB2 SER A 66 -16.956 -3.653 -6.082 1.00 25.00 H new ATOM 0 HB3 SER A 66 -18.609 -3.510 -6.646 1.00 25.00 H new ATOM 0 HG SER A 66 -18.237 -5.509 -5.514 1.00 25.00 H new ATOM 1004 N GLU A 67 -16.380 -2.223 -9.720 1.00 25.00 N ATOM 1005 CA GLU A 67 -16.165 -0.845 -10.185 1.00 25.00 C ATOM 1006 C GLU A 67 -17.489 -0.089 -10.311 1.00 25.00 C ATOM 1007 O GLU A 67 -17.424 1.142 -9.927 1.00 25.00 O ATOM 1008 CB GLU A 67 -15.410 -0.831 -11.533 1.00 25.00 C ATOM 1009 CG GLU A 67 -13.902 -1.098 -11.346 1.00 25.00 C ATOM 1010 CD GLU A 67 -13.143 0.197 -11.169 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -12.382 0.655 -11.982 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -13.383 0.807 -10.061 1.00 25.00 O ATOM 0 H GLU A 67 -16.119 -2.941 -10.396 1.00 25.00 H new ATOM 0 HA GLU A 67 -15.554 -0.338 -9.439 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -15.834 -1.586 -12.195 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -15.551 0.134 -12.019 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -13.747 -1.737 -10.477 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -13.514 -1.636 -12.211 1.00 25.00 H new TER 1019 GLU A 67