USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ 147:sc= 0.013 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 21 SER OG : rot 110:sc= -1.11 USER MOD Single : A 28 SER OG : rot 180:sc= 0.32 USER MOD Single : A 32 GLN : amide:sc= -2.49 K(o=-2.5,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.366 4.483 -5.770 1.00 0.00 N ATOM 2 CA SER A 1 6.818 3.461 -4.803 1.00 0.00 C ATOM 3 C SER A 1 6.616 3.946 -3.365 1.00 0.00 C ATOM 4 O SER A 1 5.598 4.574 -3.058 1.00 0.00 O ATOM 5 CB SER A 1 8.292 3.159 -5.082 1.00 0.00 C ATOM 6 OG SER A 1 8.479 2.699 -6.413 1.00 0.00 O ATOM 0 H1 SER A 1 6.961 4.442 -6.622 1.00 0.00 H new ATOM 0 H2 SER A 1 5.376 4.301 -6.030 1.00 0.00 H new ATOM 0 H3 SER A 1 6.443 5.427 -5.339 1.00 0.00 H new ATOM 0 HA SER A 1 6.229 2.551 -4.918 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.887 4.057 -4.918 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.651 2.406 -4.380 1.00 0.00 H new ATOM 0 HG SER A 1 9.430 2.515 -6.565 1.00 0.00 H new ATOM 14 N PHE A 2 7.575 3.652 -2.488 1.00 0.00 N ATOM 15 CA PHE A 2 7.488 4.053 -1.088 1.00 0.00 C ATOM 16 C PHE A 2 7.462 5.572 -0.945 1.00 0.00 C ATOM 17 O PHE A 2 6.740 6.102 -0.106 1.00 0.00 O ATOM 18 CB PHE A 2 8.658 3.471 -0.289 1.00 0.00 C ATOM 19 CG PHE A 2 8.576 3.738 1.190 1.00 0.00 C ATOM 20 CD1 PHE A 2 7.386 3.555 1.879 1.00 0.00 C ATOM 21 CD2 PHE A 2 9.690 4.170 1.890 1.00 0.00 C ATOM 22 CE1 PHE A 2 7.310 3.799 3.236 1.00 0.00 C ATOM 23 CE2 PHE A 2 9.619 4.416 3.248 1.00 0.00 C ATOM 24 CZ PHE A 2 8.428 4.231 3.921 1.00 0.00 C ATOM 0 H PHE A 2 8.422 3.136 -2.725 1.00 0.00 H new ATOM 0 HA PHE A 2 6.554 3.658 -0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.698 2.394 -0.453 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.590 3.886 -0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.508 3.218 1.348 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.625 4.316 1.369 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.377 3.652 3.761 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.495 4.753 3.783 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.371 4.424 4.982 1.00 0.00 H new ATOM 34 N GLY A 3 8.247 6.261 -1.768 1.00 0.00 N ATOM 35 CA GLY A 3 8.295 7.714 -1.709 1.00 0.00 C ATOM 36 C GLY A 3 6.932 8.344 -1.889 1.00 0.00 C ATOM 37 O GLY A 3 6.498 9.152 -1.066 1.00 0.00 O ATOM 0 H GLY A 3 8.851 5.841 -2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.711 8.022 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.968 8.084 -2.482 1.00 0.00 H new ATOM 41 N LEU A 4 6.250 7.957 -2.961 1.00 0.00 N ATOM 42 CA LEU A 4 4.920 8.468 -3.259 1.00 0.00 C ATOM 43 C LEU A 4 3.962 8.112 -2.125 1.00 0.00 C ATOM 44 O LEU A 4 3.160 8.937 -1.690 1.00 0.00 O ATOM 45 CB LEU A 4 4.431 7.889 -4.600 1.00 0.00 C ATOM 46 CG LEU A 4 3.178 8.536 -5.217 1.00 0.00 C ATOM 47 CD1 LEU A 4 1.906 8.027 -4.555 1.00 0.00 C ATOM 48 CD2 LEU A 4 3.256 10.051 -5.122 1.00 0.00 C ATOM 0 H LEU A 4 6.602 7.285 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 4 4.955 9.554 -3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.245 7.967 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.231 6.827 -4.459 1.00 0.00 H new ATOM 0 HG LEU A 4 3.144 8.253 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.041 8.504 -5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.836 6.947 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.929 8.265 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.361 10.490 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.327 10.347 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.136 10.404 -5.659 1.00 0.00 H new ATOM 60 N CYS A 5 4.065 6.882 -1.648 1.00 0.00 N ATOM 61 CA CYS A 5 3.220 6.403 -0.564 1.00 0.00 C ATOM 62 C CYS A 5 3.438 7.213 0.711 1.00 0.00 C ATOM 63 O CYS A 5 2.482 7.615 1.376 1.00 0.00 O ATOM 64 CB CYS A 5 3.513 4.932 -0.288 1.00 0.00 C ATOM 65 SG CYS A 5 2.493 4.214 1.033 1.00 0.00 S ATOM 0 H CYS A 5 4.730 6.192 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 5 2.181 6.522 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.357 4.362 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.564 4.825 -0.021 1.00 0.00 H new ATOM 70 N ARG A 6 4.697 7.433 1.048 1.00 0.00 N ATOM 71 CA ARG A 6 5.056 8.170 2.246 1.00 0.00 C ATOM 72 C ARG A 6 4.612 9.629 2.168 1.00 0.00 C ATOM 73 O ARG A 6 4.076 10.168 3.137 1.00 0.00 O ATOM 74 CB ARG A 6 6.563 8.073 2.485 1.00 0.00 C ATOM 75 CG ARG A 6 7.029 8.761 3.754 1.00 0.00 C ATOM 76 CD ARG A 6 8.438 8.332 4.129 1.00 0.00 C ATOM 77 NE ARG A 6 8.957 9.093 5.263 1.00 0.00 N ATOM 78 CZ ARG A 6 9.359 10.360 5.188 1.00 0.00 C ATOM 79 NH1 ARG A 6 9.395 10.980 4.012 1.00 0.00 N ATOM 80 NH2 ARG A 6 9.745 11.000 6.285 1.00 0.00 N ATOM 0 H ARG A 6 5.495 7.108 0.502 1.00 0.00 H new ATOM 0 HA ARG A 6 4.532 7.720 3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.847 7.022 2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.085 8.510 1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.000 9.842 3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.346 8.526 4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.441 7.270 4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.098 8.464 3.271 1.00 0.00 H new ATOM 0 HE ARG A 6 9.015 8.625 6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.114 10.485 3.166 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.703 11.951 3.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.734 10.521 7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.053 11.971 6.227 1.00 0.00 H new ATOM 94 N LEU A 7 4.831 10.272 1.023 1.00 0.00 N ATOM 95 CA LEU A 7 4.445 11.671 0.865 1.00 0.00 C ATOM 96 C LEU A 7 2.926 11.835 0.909 1.00 0.00 C ATOM 97 O LEU A 7 2.426 12.852 1.391 1.00 0.00 O ATOM 98 CB LEU A 7 5.044 12.286 -0.415 1.00 0.00 C ATOM 99 CG LEU A 7 4.546 11.734 -1.756 1.00 0.00 C ATOM 100 CD1 LEU A 7 3.285 12.457 -2.215 1.00 0.00 C ATOM 101 CD2 LEU A 7 5.636 11.857 -2.809 1.00 0.00 C ATOM 0 H LEU A 7 5.268 9.853 0.202 1.00 0.00 H new ATOM 0 HA LEU A 7 4.860 12.221 1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.849 13.358 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.126 12.158 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 7 4.299 10.681 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.955 12.044 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.499 12.325 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.498 13.519 -2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.272 11.462 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.906 12.906 -2.932 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.513 11.291 -2.493 1.00 0.00 H new ATOM 113 N ARG A 8 2.193 10.838 0.416 1.00 0.00 N ATOM 114 CA ARG A 8 0.732 10.898 0.420 1.00 0.00 C ATOM 115 C ARG A 8 0.176 10.402 1.754 1.00 0.00 C ATOM 116 O ARG A 8 -1.035 10.418 1.973 1.00 0.00 O ATOM 117 CB ARG A 8 0.134 10.085 -0.735 1.00 0.00 C ATOM 118 CG ARG A 8 0.277 8.580 -0.580 1.00 0.00 C ATOM 119 CD ARG A 8 -0.416 7.835 -1.710 1.00 0.00 C ATOM 120 NE ARG A 8 -1.862 8.069 -1.720 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.712 7.560 -0.823 1.00 0.00 C ATOM 122 NH1 ARG A 8 -2.283 6.712 0.104 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.999 7.878 -0.876 1.00 0.00 N ATOM 0 H ARG A 8 2.582 9.986 0.012 1.00 0.00 H new ATOM 0 HA ARG A 8 0.446 11.941 0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.924 10.330 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.614 10.390 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.334 8.314 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.146 8.270 0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.008 8.149 -2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.223 6.767 -1.611 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.245 8.658 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.299 6.445 0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.937 6.327 0.785 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.339 8.510 -1.601 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.649 7.490 -0.192 1.00 0.00 H new ATOM 137 N ARG A 9 1.078 9.968 2.634 1.00 0.00 N ATOM 138 CA ARG A 9 0.723 9.462 3.963 1.00 0.00 C ATOM 139 C ARG A 9 -0.160 8.220 3.871 1.00 0.00 C ATOM 140 O ARG A 9 -1.130 8.069 4.619 1.00 0.00 O ATOM 141 CB ARG A 9 0.031 10.546 4.794 1.00 0.00 C ATOM 142 CG ARG A 9 0.855 11.813 4.941 1.00 0.00 C ATOM 143 CD ARG A 9 0.159 12.833 5.823 1.00 0.00 C ATOM 144 NE ARG A 9 -1.196 13.129 5.361 1.00 0.00 N ATOM 145 CZ ARG A 9 -1.964 14.082 5.878 1.00 0.00 C ATOM 146 NH1 ARG A 9 -1.504 14.851 6.859 1.00 0.00 N ATOM 147 NH2 ARG A 9 -3.193 14.266 5.415 1.00 0.00 N ATOM 0 H ARG A 9 2.080 9.957 2.446 1.00 0.00 H new ATOM 0 HA ARG A 9 1.650 9.180 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.924 10.794 4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.190 10.148 5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.828 11.567 5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.037 12.246 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.119 12.459 6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.743 13.753 5.843 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.574 12.571 4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.559 14.710 7.217 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.096 15.582 7.254 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.548 13.676 4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.783 14.997 5.811 1.00 0.00 H new ATOM 161 N GLY A 10 0.198 7.327 2.962 1.00 0.00 N ATOM 162 CA GLY A 10 -0.544 6.097 2.793 1.00 0.00 C ATOM 163 C GLY A 10 0.001 5.003 3.681 1.00 0.00 C ATOM 164 O GLY A 10 1.205 4.962 3.949 1.00 0.00 O ATOM 0 H GLY A 10 0.995 7.434 2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.595 6.268 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.496 5.781 1.751 1.00 0.00 H new ATOM 168 N PHE A 11 -0.863 4.120 4.152 1.00 0.00 N ATOM 169 CA PHE A 11 -0.417 3.038 5.010 1.00 0.00 C ATOM 170 C PHE A 11 0.145 1.904 4.160 1.00 0.00 C ATOM 171 O PHE A 11 -0.447 1.508 3.154 1.00 0.00 O ATOM 172 CB PHE A 11 -1.550 2.546 5.929 1.00 0.00 C ATOM 173 CG PHE A 11 -2.624 1.736 5.253 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.499 0.360 5.127 1.00 0.00 C ATOM 175 CD2 PHE A 11 -3.759 2.348 4.751 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.485 -0.387 4.514 1.00 0.00 C ATOM 177 CE2 PHE A 11 -4.748 1.605 4.136 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.611 0.236 4.018 1.00 0.00 C ATOM 0 H PHE A 11 -1.864 4.130 3.958 1.00 0.00 H new ATOM 0 HA PHE A 11 0.376 3.411 5.658 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.113 1.945 6.726 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.014 3.412 6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.619 -0.133 5.513 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.873 3.418 4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.375 -1.457 4.423 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.629 2.095 3.747 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.384 -0.346 3.538 1.00 0.00 H new ATOM 188 N CYS A 12 1.291 1.390 4.559 1.00 0.00 N ATOM 189 CA CYS A 12 1.915 0.307 3.832 1.00 0.00 C ATOM 190 C CYS A 12 1.788 -0.974 4.644 1.00 0.00 C ATOM 191 O CYS A 12 2.037 -0.979 5.852 1.00 0.00 O ATOM 192 CB CYS A 12 3.379 0.631 3.524 1.00 0.00 C ATOM 193 SG CYS A 12 4.091 -0.433 2.232 1.00 0.00 S ATOM 0 H CYS A 12 1.807 1.705 5.381 1.00 0.00 H new ATOM 0 HA CYS A 12 1.410 0.171 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.456 1.672 3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.967 0.528 4.436 1.00 0.00 H new ATOM 198 N ALA A 13 1.369 -2.047 3.993 1.00 0.00 N ATOM 199 CA ALA A 13 1.174 -3.318 4.667 1.00 0.00 C ATOM 200 C ALA A 13 1.952 -4.437 3.997 1.00 0.00 C ATOM 201 O ALA A 13 2.048 -4.497 2.773 1.00 0.00 O ATOM 202 CB ALA A 13 -0.307 -3.665 4.697 1.00 0.00 C ATOM 0 H ALA A 13 1.157 -2.062 2.995 1.00 0.00 H new ATOM 0 HA ALA A 13 1.550 -3.215 5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.447 -4.620 5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.852 -2.887 5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.685 -3.737 3.677 1.00 0.00 H new ATOM 208 N ARG A 14 2.490 -5.334 4.808 1.00 0.00 N ATOM 209 CA ARG A 14 3.234 -6.469 4.289 1.00 0.00 C ATOM 210 C ARG A 14 2.267 -7.432 3.608 1.00 0.00 C ATOM 211 O ARG A 14 1.256 -7.832 4.192 1.00 0.00 O ATOM 212 CB ARG A 14 4.022 -7.168 5.404 1.00 0.00 C ATOM 213 CG ARG A 14 3.182 -7.585 6.603 1.00 0.00 C ATOM 214 CD ARG A 14 4.030 -8.266 7.662 1.00 0.00 C ATOM 215 NE ARG A 14 5.097 -7.397 8.162 1.00 0.00 N ATOM 216 CZ ARG A 14 6.009 -7.778 9.055 1.00 0.00 C ATOM 217 NH1 ARG A 14 5.988 -9.013 9.544 1.00 0.00 N ATOM 218 NH2 ARG A 14 6.943 -6.924 9.458 1.00 0.00 N ATOM 0 H ARG A 14 2.425 -5.298 5.825 1.00 0.00 H new ATOM 0 HA ARG A 14 3.961 -6.117 3.556 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.506 -8.052 4.990 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.814 -6.501 5.745 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.696 -6.708 7.032 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.391 -8.261 6.278 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.394 -8.572 8.493 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.468 -9.173 7.246 1.00 0.00 H new ATOM 0 HE ARG A 14 5.145 -6.443 7.805 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.273 -9.671 9.236 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.687 -9.303 10.228 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.962 -5.975 9.084 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.641 -7.217 10.142 1.00 0.00 H new ATOM 232 N GLY A 15 2.555 -7.765 2.363 1.00 0.00 N ATOM 233 CA GLY A 15 1.680 -8.635 1.608 1.00 0.00 C ATOM 234 C GLY A 15 0.658 -7.826 0.839 1.00 0.00 C ATOM 235 O GLY A 15 0.004 -6.947 1.403 1.00 0.00 O ATOM 0 H GLY A 15 3.383 -7.448 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.267 -9.240 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.173 -9.324 2.283 1.00 0.00 H new ATOM 239 N ARG A 16 0.540 -8.099 -0.450 1.00 0.00 N ATOM 240 CA ARG A 16 -0.386 -7.368 -1.306 1.00 0.00 C ATOM 241 C ARG A 16 -1.832 -7.523 -0.844 1.00 0.00 C ATOM 242 O ARG A 16 -2.402 -8.615 -0.898 1.00 0.00 O ATOM 243 CB ARG A 16 -0.268 -7.845 -2.756 1.00 0.00 C ATOM 244 CG ARG A 16 1.154 -7.873 -3.287 1.00 0.00 C ATOM 245 CD ARG A 16 1.179 -8.145 -4.781 1.00 0.00 C ATOM 246 NE ARG A 16 2.497 -8.575 -5.243 1.00 0.00 N ATOM 247 CZ ARG A 16 2.825 -8.723 -6.526 1.00 0.00 C ATOM 248 NH1 ARG A 16 1.983 -8.340 -7.483 1.00 0.00 N ATOM 249 NH2 ARG A 16 4.011 -9.225 -6.843 1.00 0.00 N ATOM 0 H ARG A 16 1.075 -8.823 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.115 -6.314 -1.240 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.693 -8.846 -2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.869 -7.194 -3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.641 -6.920 -3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.724 -8.642 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.444 -8.913 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.884 -7.243 -5.318 1.00 0.00 H new ATOM 0 HE ARG A 16 3.209 -8.774 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.082 -7.931 -7.236 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.239 -8.455 -8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.664 -9.494 -6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.270 -9.342 -7.823 1.00 0.00 H new ATOM 263 N CYS A 17 -2.427 -6.416 -0.415 1.00 0.00 N ATOM 264 CA CYS A 17 -3.815 -6.409 0.025 1.00 0.00 C ATOM 265 C CYS A 17 -4.711 -6.564 -1.201 1.00 0.00 C ATOM 266 O CYS A 17 -4.326 -6.157 -2.299 1.00 0.00 O ATOM 267 CB CYS A 17 -4.135 -5.104 0.750 1.00 0.00 C ATOM 268 SG CYS A 17 -2.789 -4.498 1.816 1.00 0.00 S ATOM 0 H CYS A 17 -1.966 -5.508 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.987 -7.232 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.372 -4.339 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.029 -5.248 1.357 1.00 0.00 H new ATOM 273 N ARG A 18 -5.885 -7.159 -1.048 1.00 0.00 N ATOM 274 CA ARG A 18 -6.760 -7.350 -2.196 1.00 0.00 C ATOM 275 C ARG A 18 -8.223 -7.460 -1.779 1.00 0.00 C ATOM 276 O ARG A 18 -8.900 -8.435 -2.100 1.00 0.00 O ATOM 277 CB ARG A 18 -6.322 -8.595 -2.978 1.00 0.00 C ATOM 278 CG ARG A 18 -6.401 -8.448 -4.493 1.00 0.00 C ATOM 279 CD ARG A 18 -7.831 -8.511 -5.003 1.00 0.00 C ATOM 280 NE ARG A 18 -7.898 -8.385 -6.457 1.00 0.00 N ATOM 281 CZ ARG A 18 -9.022 -8.488 -7.163 1.00 0.00 C ATOM 282 NH1 ARG A 18 -10.172 -8.759 -6.558 1.00 0.00 N ATOM 283 NH2 ARG A 18 -8.992 -8.331 -8.480 1.00 0.00 N ATOM 0 H ARG A 18 -6.248 -7.511 -0.162 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.675 -6.474 -2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.296 -8.840 -2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.944 -9.437 -2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.954 -7.499 -4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.814 -9.237 -4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.283 -9.455 -4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.416 -7.715 -4.542 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.030 -8.207 -6.962 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.198 -8.890 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.030 -8.837 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.109 -8.132 -8.950 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.852 -8.410 -9.023 1.00 0.00 H new ATOM 297 N PHE A 19 -8.707 -6.441 -1.085 1.00 0.00 N ATOM 298 CA PHE A 19 -10.097 -6.406 -0.650 1.00 0.00 C ATOM 299 C PHE A 19 -10.493 -4.999 -0.170 1.00 0.00 C ATOM 300 O PHE A 19 -11.313 -4.347 -0.812 1.00 0.00 O ATOM 301 CB PHE A 19 -10.357 -7.457 0.436 1.00 0.00 C ATOM 302 CG PHE A 19 -11.773 -7.472 0.941 1.00 0.00 C ATOM 303 CD1 PHE A 19 -12.834 -7.627 0.064 1.00 0.00 C ATOM 304 CD2 PHE A 19 -12.041 -7.331 2.292 1.00 0.00 C ATOM 305 CE1 PHE A 19 -14.135 -7.641 0.526 1.00 0.00 C ATOM 306 CE2 PHE A 19 -13.339 -7.343 2.759 1.00 0.00 C ATOM 307 CZ PHE A 19 -14.388 -7.499 1.875 1.00 0.00 C ATOM 0 H PHE A 19 -8.158 -5.626 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.724 -6.650 -1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.112 -8.443 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -9.684 -7.274 1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.641 -7.738 -0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.224 -7.210 2.988 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.954 -7.763 -0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.534 -7.230 3.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.405 -7.510 2.239 1.00 0.00 H new ATOM 317 N PRO A 20 -9.933 -4.488 0.952 1.00 0.00 N ATOM 318 CA PRO A 20 -10.274 -3.157 1.450 1.00 0.00 C ATOM 319 C PRO A 20 -9.362 -2.074 0.878 1.00 0.00 C ATOM 320 O PRO A 20 -9.692 -0.887 0.887 1.00 0.00 O ATOM 321 CB PRO A 20 -10.062 -3.307 2.952 1.00 0.00 C ATOM 322 CG PRO A 20 -8.945 -4.292 3.089 1.00 0.00 C ATOM 323 CD PRO A 20 -8.938 -5.138 1.833 1.00 0.00 C ATOM 0 HA PRO A 20 -11.280 -2.846 1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.805 -2.353 3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.966 -3.665 3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.992 -3.778 3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.088 -4.915 3.972 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.951 -5.158 1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.211 -6.171 2.047 1.00 0.00 H new ATOM 331 N SER A 21 -8.199 -2.492 0.407 1.00 0.00 N ATOM 332 CA SER A 21 -7.212 -1.586 -0.147 1.00 0.00 C ATOM 333 C SER A 21 -6.331 -2.338 -1.139 1.00 0.00 C ATOM 334 O SER A 21 -6.102 -3.536 -0.977 1.00 0.00 O ATOM 335 CB SER A 21 -6.360 -0.996 0.984 1.00 0.00 C ATOM 336 OG SER A 21 -7.170 -0.341 1.950 1.00 0.00 O ATOM 0 H SER A 21 -7.914 -3.471 0.399 1.00 0.00 H new ATOM 0 HA SER A 21 -7.715 -0.771 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.788 -1.790 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.640 -0.290 0.570 1.00 0.00 H new ATOM 0 HG SER A 21 -7.173 -0.860 2.781 1.00 0.00 H new ATOM 342 N ILE A 22 -5.853 -1.644 -2.165 1.00 0.00 N ATOM 343 CA ILE A 22 -5.006 -2.267 -3.177 1.00 0.00 C ATOM 344 C ILE A 22 -3.617 -1.634 -3.190 1.00 0.00 C ATOM 345 O ILE A 22 -3.475 -0.431 -2.970 1.00 0.00 O ATOM 346 CB ILE A 22 -5.614 -2.169 -4.593 1.00 0.00 C ATOM 347 CG1 ILE A 22 -5.808 -0.702 -4.995 1.00 0.00 C ATOM 348 CG2 ILE A 22 -6.933 -2.929 -4.659 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.335 -0.515 -6.401 1.00 0.00 C ATOM 0 H ILE A 22 -6.036 -0.652 -2.319 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.931 -3.320 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.922 -2.625 -5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.497 -0.232 -4.294 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.855 -0.181 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.349 -2.850 -5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.761 -3.978 -4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.635 -2.503 -3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.445 0.549 -6.610 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.636 -0.954 -7.113 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.304 -1.005 -6.495 1.00 0.00 H new ATOM 361 N PRO A 23 -2.571 -2.431 -3.443 1.00 0.00 N ATOM 362 CA PRO A 23 -1.192 -1.938 -3.481 1.00 0.00 C ATOM 363 C PRO A 23 -0.942 -1.030 -4.682 1.00 0.00 C ATOM 364 O PRO A 23 -0.804 -1.504 -5.812 1.00 0.00 O ATOM 365 CB PRO A 23 -0.341 -3.211 -3.599 1.00 0.00 C ATOM 366 CG PRO A 23 -1.271 -4.352 -3.353 1.00 0.00 C ATOM 367 CD PRO A 23 -2.644 -3.869 -3.717 1.00 0.00 C ATOM 0 HA PRO A 23 -0.957 -1.339 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.115 -3.285 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.471 -3.206 -2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.992 -5.217 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.234 -4.665 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.878 -4.069 -4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.415 -4.355 -3.119 1.00 0.00 H new ATOM 375 N ILE A 24 -0.880 0.269 -4.433 1.00 0.00 N ATOM 376 CA ILE A 24 -0.639 1.238 -5.499 1.00 0.00 C ATOM 377 C ILE A 24 0.854 1.467 -5.704 1.00 0.00 C ATOM 378 O ILE A 24 1.309 1.716 -6.824 1.00 0.00 O ATOM 379 CB ILE A 24 -1.325 2.595 -5.229 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.876 3.176 -3.884 1.00 0.00 C ATOM 381 CG2 ILE A 24 -2.838 2.437 -5.275 1.00 0.00 C ATOM 382 CD1 ILE A 24 -1.265 4.624 -3.684 1.00 0.00 C ATOM 0 H ILE A 24 -0.992 0.679 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.073 0.809 -6.402 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.027 3.295 -6.009 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.306 2.580 -3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.207 3.086 -3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.310 3.400 -5.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.136 2.076 -6.259 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.152 1.721 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.913 4.964 -2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.813 5.234 -4.466 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.350 4.719 -3.731 1.00 0.00 H new ATOM 394 N GLY A 25 1.610 1.383 -4.617 1.00 0.00 N ATOM 395 CA GLY A 25 3.040 1.590 -4.687 1.00 0.00 C ATOM 396 C GLY A 25 3.800 0.589 -3.849 1.00 0.00 C ATOM 397 O GLY A 25 3.330 0.171 -2.794 1.00 0.00 O ATOM 0 H GLY A 25 1.254 1.174 -3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.366 1.516 -5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.277 2.599 -4.350 1.00 0.00 H new ATOM 401 N ARG A 26 4.963 0.190 -4.327 1.00 0.00 N ATOM 402 CA ARG A 26 5.788 -0.780 -3.626 1.00 0.00 C ATOM 403 C ARG A 26 6.727 -0.103 -2.631 1.00 0.00 C ATOM 404 O ARG A 26 7.544 0.737 -3.009 1.00 0.00 O ATOM 405 CB ARG A 26 6.589 -1.595 -4.646 1.00 0.00 C ATOM 406 CG ARG A 26 7.689 -2.441 -4.033 1.00 0.00 C ATOM 407 CD ARG A 26 8.250 -3.464 -5.013 1.00 0.00 C ATOM 408 NE ARG A 26 7.311 -4.558 -5.274 1.00 0.00 N ATOM 409 CZ ARG A 26 6.362 -4.532 -6.209 1.00 0.00 C ATOM 410 NH1 ARG A 26 6.301 -3.532 -7.081 1.00 0.00 N ATOM 411 NH2 ARG A 26 5.494 -5.530 -6.290 1.00 0.00 N ATOM 0 H ARG A 26 5.362 0.524 -5.204 1.00 0.00 H new ATOM 0 HA ARG A 26 5.135 -1.442 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.906 -2.246 -5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.031 -0.914 -5.373 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.494 -1.792 -3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.300 -2.958 -3.156 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.496 -2.968 -5.952 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.179 -3.873 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 26 7.389 -5.398 -4.700 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.984 -2.776 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.571 -3.520 -7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.554 -6.313 -5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.765 -5.516 -7.004 1.00 0.00 H new ATOM 425 N CYS A 27 6.623 -0.484 -1.362 1.00 0.00 N ATOM 426 CA CYS A 27 7.486 0.075 -0.327 1.00 0.00 C ATOM 427 C CYS A 27 8.755 -0.755 -0.219 1.00 0.00 C ATOM 428 O CYS A 27 9.849 -0.223 -0.030 1.00 0.00 O ATOM 429 CB CYS A 27 6.785 0.101 1.032 1.00 0.00 C ATOM 430 SG CYS A 27 5.116 0.821 1.013 1.00 0.00 S ATOM 0 H CYS A 27 5.952 -1.175 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 27 7.728 1.100 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.722 -0.919 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.401 0.665 1.732 1.00 0.00 H new ATOM 435 N SER A 28 8.592 -2.065 -0.342 1.00 0.00 N ATOM 436 CA SER A 28 9.701 -2.997 -0.263 1.00 0.00 C ATOM 437 C SER A 28 9.343 -4.264 -1.036 1.00 0.00 C ATOM 438 O SER A 28 8.439 -4.245 -1.865 1.00 0.00 O ATOM 439 CB SER A 28 10.007 -3.315 1.207 1.00 0.00 C ATOM 440 OG SER A 28 11.213 -4.049 1.346 1.00 0.00 O ATOM 0 H SER A 28 7.687 -2.508 -0.499 1.00 0.00 H new ATOM 0 HA SER A 28 10.594 -2.556 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.079 -2.386 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.183 -3.885 1.635 1.00 0.00 H new ATOM 0 HG SER A 28 11.377 -4.232 2.295 1.00 0.00 H new ATOM 446 N ARG A 29 10.042 -5.357 -0.775 1.00 0.00 N ATOM 447 CA ARG A 29 9.776 -6.609 -1.472 1.00 0.00 C ATOM 448 C ARG A 29 8.389 -7.140 -1.133 1.00 0.00 C ATOM 449 O ARG A 29 7.594 -7.452 -2.019 1.00 0.00 O ATOM 450 CB ARG A 29 10.814 -7.660 -1.090 1.00 0.00 C ATOM 451 CG ARG A 29 10.926 -8.803 -2.084 1.00 0.00 C ATOM 452 CD ARG A 29 11.922 -9.848 -1.611 1.00 0.00 C ATOM 453 NE ARG A 29 12.290 -10.786 -2.672 1.00 0.00 N ATOM 454 CZ ARG A 29 11.480 -11.719 -3.179 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.273 -11.924 -2.661 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.895 -12.464 -4.196 1.00 0.00 N ATOM 0 H ARG A 29 10.795 -5.405 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 29 9.830 -6.408 -2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.787 -7.178 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.562 -8.066 -0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.949 -9.265 -2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.235 -8.415 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.819 -9.351 -1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.496 -10.400 -0.773 1.00 0.00 H new ATOM 0 HE ARG A 29 13.234 -10.723 -3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.957 -11.366 -1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.663 -12.639 -3.057 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.827 -12.322 -4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.282 -13.179 -4.588 1.00 0.00 H new ATOM 470 N PHE A 30 8.122 -7.265 0.157 1.00 0.00 N ATOM 471 CA PHE A 30 6.852 -7.788 0.626 1.00 0.00 C ATOM 472 C PHE A 30 5.894 -6.670 1.022 1.00 0.00 C ATOM 473 O PHE A 30 4.681 -6.789 0.847 1.00 0.00 O ATOM 474 CB PHE A 30 7.090 -8.714 1.819 1.00 0.00 C ATOM 475 CG PHE A 30 5.959 -9.660 2.081 1.00 0.00 C ATOM 476 CD1 PHE A 30 5.422 -10.409 1.050 1.00 0.00 C ATOM 477 CD2 PHE A 30 5.438 -9.804 3.354 1.00 0.00 C ATOM 478 CE1 PHE A 30 4.382 -11.286 1.282 1.00 0.00 C ATOM 479 CE2 PHE A 30 4.398 -10.680 3.596 1.00 0.00 C ATOM 480 CZ PHE A 30 3.868 -11.422 2.558 1.00 0.00 C ATOM 0 H PHE A 30 8.772 -7.010 0.900 1.00 0.00 H new ATOM 0 HA PHE A 30 6.393 -8.344 -0.191 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.000 -9.288 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.260 -8.109 2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.821 -10.306 0.052 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.849 -9.225 4.168 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.971 -11.865 0.468 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.000 -10.785 4.594 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.054 -12.107 2.743 1.00 0.00 H new ATOM 490 N VAL A 31 6.439 -5.604 1.583 1.00 0.00 N ATOM 491 CA VAL A 31 5.629 -4.477 2.036 1.00 0.00 C ATOM 492 C VAL A 31 5.063 -3.691 0.849 1.00 0.00 C ATOM 493 O VAL A 31 5.812 -3.111 0.057 1.00 0.00 O ATOM 494 CB VAL A 31 6.448 -3.539 2.949 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.535 -2.775 3.892 1.00 0.00 C ATOM 496 CG2 VAL A 31 7.491 -4.323 3.735 1.00 0.00 C ATOM 0 H VAL A 31 7.441 -5.492 1.738 1.00 0.00 H new ATOM 0 HA VAL A 31 4.796 -4.883 2.611 1.00 0.00 H new ATOM 0 HB VAL A 31 6.967 -2.820 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.133 -2.120 4.526 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.832 -2.176 3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.984 -3.479 4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.056 -3.641 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.994 -5.070 4.354 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.171 -4.820 3.043 1.00 0.00 H new ATOM 506 N GLN A 32 3.736 -3.682 0.742 1.00 0.00 N ATOM 507 CA GLN A 32 3.037 -2.985 -0.335 1.00 0.00 C ATOM 508 C GLN A 32 2.171 -1.858 0.221 1.00 0.00 C ATOM 509 O GLN A 32 1.525 -2.014 1.256 1.00 0.00 O ATOM 510 CB GLN A 32 2.163 -3.969 -1.114 1.00 0.00 C ATOM 511 CG GLN A 32 2.951 -5.013 -1.887 1.00 0.00 C ATOM 512 CD GLN A 32 3.693 -4.424 -3.070 1.00 0.00 C ATOM 513 OE1 GLN A 32 4.556 -3.565 -2.917 1.00 0.00 O ATOM 514 NE2 GLN A 32 3.353 -4.882 -4.265 1.00 0.00 N ATOM 0 H GLN A 32 3.116 -4.157 1.398 1.00 0.00 H new ATOM 0 HA GLN A 32 3.782 -2.554 -1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.494 -4.475 -0.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.537 -3.411 -1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.665 -5.494 -1.218 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.271 -5.789 -2.239 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.630 -5.597 -4.351 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.814 -4.520 -5.100 1.00 0.00 H new ATOM 523 N CYS A 33 2.150 -0.729 -0.470 1.00 0.00 N ATOM 524 CA CYS A 33 1.361 0.405 -0.040 1.00 0.00 C ATOM 525 C CYS A 33 -0.048 0.253 -0.552 1.00 0.00 C ATOM 526 O CYS A 33 -0.358 0.621 -1.690 1.00 0.00 O ATOM 527 CB CYS A 33 1.962 1.711 -0.548 1.00 0.00 C ATOM 528 SG CYS A 33 1.075 3.199 0.009 1.00 0.00 S ATOM 0 H CYS A 33 2.673 -0.578 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 33 1.356 0.437 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.999 1.774 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.974 1.694 -1.638 1.00 0.00 H new ATOM 533 N CYS A 34 -0.895 -0.311 0.272 1.00 0.00 N ATOM 534 CA CYS A 34 -2.259 -0.524 -0.120 1.00 0.00 C ATOM 535 C CYS A 34 -3.089 0.727 0.122 1.00 0.00 C ATOM 536 O CYS A 34 -3.370 1.092 1.261 1.00 0.00 O ATOM 537 CB CYS A 34 -2.849 -1.707 0.633 1.00 0.00 C ATOM 538 SG CYS A 34 -1.798 -3.197 0.615 1.00 0.00 S ATOM 0 H CYS A 34 -0.663 -0.628 1.213 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.278 -0.747 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.028 -1.413 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.818 -1.953 0.200 1.00 0.00 H new ATOM 543 N ARG A 35 -3.484 1.369 -0.959 1.00 0.00 N ATOM 544 CA ARG A 35 -4.300 2.570 -0.875 1.00 0.00 C ATOM 545 C ARG A 35 -5.733 2.181 -0.548 1.00 0.00 C ATOM 546 O ARG A 35 -6.242 1.197 -1.085 1.00 0.00 O ATOM 547 CB ARG A 35 -4.266 3.350 -2.186 1.00 0.00 C ATOM 548 CG ARG A 35 -4.825 4.756 -2.060 1.00 0.00 C ATOM 549 CD ARG A 35 -4.924 5.445 -3.409 1.00 0.00 C ATOM 550 NE ARG A 35 -6.081 4.991 -4.178 1.00 0.00 N ATOM 551 CZ ARG A 35 -6.380 5.428 -5.398 1.00 0.00 C ATOM 552 NH1 ARG A 35 -5.579 6.288 -6.015 1.00 0.00 N ATOM 553 NH2 ARG A 35 -7.484 5.005 -5.997 1.00 0.00 N ATOM 0 H ARG A 35 -3.254 1.080 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.898 3.209 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.237 3.406 -2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.835 2.806 -2.940 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.812 4.715 -1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.188 5.343 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.989 6.523 -3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.014 5.256 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.696 4.297 -3.753 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.731 6.616 -5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.812 6.621 -6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.101 4.346 -5.522 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.716 5.338 -6.933 1.00 0.00 H new ATOM 567 N ARG A 36 -6.367 2.942 0.334 1.00 0.00 N ATOM 568 CA ARG A 36 -7.739 2.667 0.745 1.00 0.00 C ATOM 569 C ARG A 36 -8.686 2.624 -0.452 1.00 0.00 C ATOM 570 O ARG A 36 -8.762 3.572 -1.234 1.00 0.00 O ATOM 571 CB ARG A 36 -8.209 3.726 1.741 1.00 0.00 C ATOM 572 CG ARG A 36 -9.618 3.493 2.255 1.00 0.00 C ATOM 573 CD ARG A 36 -10.029 4.562 3.249 1.00 0.00 C ATOM 574 NE ARG A 36 -11.365 4.322 3.785 1.00 0.00 N ATOM 575 CZ ARG A 36 -11.962 5.106 4.675 1.00 0.00 C ATOM 576 NH1 ARG A 36 -11.336 6.174 5.151 1.00 0.00 N ATOM 577 NH2 ARG A 36 -13.183 4.809 5.096 1.00 0.00 N ATOM 0 H ARG A 36 -5.951 3.759 0.781 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.754 1.686 1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.522 3.748 2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.162 4.706 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.316 3.485 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.677 2.513 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.310 4.593 4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.002 5.538 2.764 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.872 3.501 3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.392 6.396 4.833 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.798 6.774 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.659 3.982 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.646 5.408 5.780 1.00 0.00 H new ATOM 591 N VAL A 37 -9.413 1.521 -0.574 1.00 0.00 N ATOM 592 CA VAL A 37 -10.373 1.331 -1.653 1.00 0.00 C ATOM 593 C VAL A 37 -11.723 0.973 -1.063 1.00 0.00 C ATOM 594 O VAL A 37 -12.137 -0.188 -1.043 1.00 0.00 O ATOM 595 CB VAL A 37 -9.931 0.231 -2.648 1.00 0.00 C ATOM 596 CG1 VAL A 37 -10.875 0.165 -3.840 1.00 0.00 C ATOM 597 CG2 VAL A 37 -8.508 0.465 -3.120 1.00 0.00 C ATOM 0 H VAL A 37 -9.354 0.734 0.072 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.435 2.266 -2.210 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.968 -0.724 -2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.543 -0.616 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.883 -0.061 -3.493 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.876 1.125 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -8.222 -0.322 -3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.444 1.433 -3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.834 0.453 -2.264 1.00 0.00 H new ATOM 607 N TRP A 38 -12.389 1.996 -0.573 1.00 0.00 N ATOM 608 CA TRP A 38 -13.695 1.858 0.031 1.00 0.00 C ATOM 609 C TRP A 38 -14.704 1.355 -1.001 1.00 0.00 C ATOM 610 O TRP A 38 -14.637 1.803 -2.167 1.00 0.00 O ATOM 611 CB TRP A 38 -14.113 3.215 0.601 1.00 0.00 C ATOM 612 CG TRP A 38 -15.585 3.387 0.749 1.00 0.00 C ATOM 613 CD1 TRP A 38 -16.378 4.162 -0.035 1.00 0.00 C ATOM 614 CD2 TRP A 38 -16.436 2.789 1.731 1.00 0.00 C ATOM 615 NE1 TRP A 38 -17.683 4.078 0.390 1.00 0.00 N ATOM 616 CE2 TRP A 38 -17.742 3.243 1.477 1.00 0.00 C ATOM 617 CE3 TRP A 38 -16.222 1.912 2.797 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -18.829 2.848 2.250 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -17.301 1.522 3.566 1.00 0.00 C ATOM 620 CH2 TRP A 38 -18.591 1.990 3.288 1.00 0.00 C ATOM 621 OXT TRP A 38 -15.549 0.505 -0.650 1.00 0.00 O ATOM 0 H TRP A 38 -12.036 2.953 -0.583 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.662 1.126 0.838 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -13.643 3.348 1.576 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -13.730 4.003 -0.048 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -16.035 4.756 -0.869 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -18.477 4.558 -0.034 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -15.230 1.545 3.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -19.826 3.206 2.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -17.147 0.846 4.394 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -19.415 1.667 3.906 1.00 0.00 H new TER 632 TRP A 38