USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot -175:sc= -0.256 USER MOD Set 1.2: A 37 CYS SG : rot 151:sc= -0.0404 USER MOD Set 2.1: A 4 CYS SG : rot -158:sc= -0.0157 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -0.426 K(o=0.18,f=1.8) USER MOD Set 2.3: A 11 CYS SG : rot 65:sc= -0.265 USER MOD Set 2.4: A 30 CYS SG : rot -111:sc= 1.28 USER MOD Set 2.5: A 36 CYS SG : rot -159:sc= -0.398! USER MOD Single : A 1 TYR N :NH3+ -167:sc= 1.2 (180deg=1.1) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0117 (180deg=-0.54) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 167:sc= -2.87! (180deg=-3.48!) USER MOD Single : A 35 LYS NZ :NH3+ -112:sc= -0.69 (180deg=-3.03!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0296 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.722 -3.451 -5.301 1.00 0.00 N ATOM 2 CA TYR A 1 -8.464 -3.977 -4.745 1.00 0.00 C ATOM 3 C TYR A 1 -7.563 -4.615 -5.801 1.00 0.00 C ATOM 4 O TYR A 1 -6.344 -4.608 -5.609 1.00 0.00 O ATOM 5 CB TYR A 1 -8.693 -4.968 -3.602 1.00 0.00 C ATOM 6 CG TYR A 1 -9.474 -6.203 -3.991 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.878 -6.169 -3.944 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.805 -7.374 -4.401 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.617 -7.305 -4.297 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.543 -8.515 -4.763 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.953 -8.482 -4.697 1.00 0.00 C ATOM 12 OH TYR A 1 -11.697 -9.576 -4.995 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.186 -2.844 -4.596 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.518 -2.895 -6.156 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.352 -4.242 -5.545 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.952 -3.101 -4.347 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.726 -5.275 -3.205 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.221 -4.458 -2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.387 -5.268 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.726 -7.395 -4.437 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.696 -7.279 -4.263 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.035 -9.410 -5.089 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.106 -10.313 -5.256 1.00 0.00 H new ATOM 22 N LYS A 2 -8.081 -5.225 -6.882 1.00 0.00 N ATOM 23 CA LYS A 2 -7.231 -6.066 -7.733 1.00 0.00 C ATOM 24 C LYS A 2 -6.021 -5.327 -8.309 1.00 0.00 C ATOM 25 O LYS A 2 -4.973 -5.955 -8.416 1.00 0.00 O ATOM 26 CB LYS A 2 -8.037 -6.776 -8.832 1.00 0.00 C ATOM 27 CG LYS A 2 -8.902 -7.902 -8.237 1.00 0.00 C ATOM 28 CD LYS A 2 -9.489 -8.834 -9.310 1.00 0.00 C ATOM 29 CE LYS A 2 -8.772 -10.188 -9.437 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.386 -10.124 -9.961 1.00 0.00 N ATOM 0 H LYS A 2 -9.054 -5.154 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.827 -6.833 -7.072 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.674 -6.055 -9.345 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.358 -7.189 -9.578 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.300 -8.488 -7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.715 -7.462 -7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.540 -9.013 -9.083 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.453 -8.326 -10.274 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.751 -10.663 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.360 -10.832 -10.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.989 -11.084 -10.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.394 -9.704 -10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.803 -9.539 -9.329 1.00 0.00 H new ATOM 44 N GLN A 3 -6.106 -4.028 -8.604 1.00 0.00 N ATOM 45 CA GLN A 3 -4.974 -3.238 -9.102 1.00 0.00 C ATOM 46 C GLN A 3 -3.819 -3.235 -8.093 1.00 0.00 C ATOM 47 O GLN A 3 -2.651 -3.345 -8.453 1.00 0.00 O ATOM 48 CB GLN A 3 -5.467 -1.804 -9.345 1.00 0.00 C ATOM 49 CG GLN A 3 -4.843 -1.049 -10.521 1.00 0.00 C ATOM 50 CD GLN A 3 -5.924 -0.576 -11.490 1.00 0.00 C ATOM 51 OE1 GLN A 3 -6.049 -1.119 -12.584 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.748 0.384 -11.108 1.00 0.00 N ATOM 0 H GLN A 3 -6.967 -3.490 -8.504 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.600 -3.676 -10.027 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.546 -1.837 -9.497 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.290 -1.226 -8.438 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.278 -0.193 -10.152 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.137 -1.696 -11.042 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.630 0.824 -10.196 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.502 0.684 -11.726 1.00 0.00 H new ATOM 61 N CYS A 4 -4.152 -3.124 -6.807 1.00 0.00 N ATOM 62 CA CYS A 4 -3.199 -3.182 -5.716 1.00 0.00 C ATOM 63 C CYS A 4 -2.582 -4.577 -5.656 1.00 0.00 C ATOM 64 O CYS A 4 -1.357 -4.713 -5.628 1.00 0.00 O ATOM 65 CB CYS A 4 -3.915 -2.808 -4.408 1.00 0.00 C ATOM 66 SG CYS A 4 -3.329 -3.689 -2.955 1.00 0.00 S ATOM 0 H CYS A 4 -5.114 -2.989 -6.496 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.388 -2.471 -5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.799 -1.737 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.982 -2.998 -4.526 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.250 -3.675 -2.038 1.00 0.00 H new ATOM 71 N HIS A 5 -3.432 -5.605 -5.619 1.00 0.00 N ATOM 72 CA HIS A 5 -2.990 -6.979 -5.448 1.00 0.00 C ATOM 73 C HIS A 5 -2.112 -7.416 -6.636 1.00 0.00 C ATOM 74 O HIS A 5 -1.133 -8.124 -6.418 1.00 0.00 O ATOM 75 CB HIS A 5 -4.203 -7.893 -5.197 1.00 0.00 C ATOM 76 CG HIS A 5 -4.841 -7.761 -3.821 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.201 -8.804 -2.996 1.00 0.00 N ATOM 78 CD2 HIS A 5 -5.176 -6.612 -3.150 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.760 -8.299 -1.885 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.776 -6.960 -1.941 1.00 0.00 N ATOM 0 H HIS A 5 -4.443 -5.503 -5.707 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.355 -7.062 -4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.960 -7.681 -5.952 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.893 -8.928 -5.338 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.003 -5.605 -3.500 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.142 -8.887 -1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.152 -6.323 -1.239 1.00 0.00 H new ATOM 88 N LYS A 6 -2.356 -6.901 -7.854 1.00 0.00 N ATOM 89 CA LYS A 6 -1.467 -7.055 -9.012 1.00 0.00 C ATOM 90 C LYS A 6 -0.037 -6.685 -8.646 1.00 0.00 C ATOM 91 O LYS A 6 0.873 -7.475 -8.877 1.00 0.00 O ATOM 92 CB LYS A 6 -1.944 -6.242 -10.212 1.00 0.00 C ATOM 93 CG LYS A 6 -3.066 -6.980 -10.948 1.00 0.00 C ATOM 94 CD LYS A 6 -3.411 -6.175 -12.188 1.00 0.00 C ATOM 95 CE LYS A 6 -4.660 -6.727 -12.883 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.125 -5.844 -13.968 1.00 0.00 N ATOM 0 H LYS A 6 -3.193 -6.356 -8.062 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.493 -8.105 -9.302 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.299 -5.266 -9.880 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.111 -6.063 -10.892 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.747 -7.986 -11.221 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.940 -7.086 -10.305 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.576 -5.133 -11.913 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.570 -6.192 -12.881 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.442 -7.715 -13.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.457 -6.851 -12.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.971 -6.255 -14.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.358 -4.908 -13.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.374 -5.745 -14.681 1.00 0.00 H new ATOM 110 N LYS A 7 0.196 -5.508 -8.058 1.00 0.00 N ATOM 111 CA LYS A 7 1.525 -5.059 -7.661 1.00 0.00 C ATOM 112 C LYS A 7 2.001 -5.704 -6.355 1.00 0.00 C ATOM 113 O LYS A 7 2.947 -5.196 -5.761 1.00 0.00 O ATOM 114 CB LYS A 7 1.536 -3.516 -7.634 1.00 0.00 C ATOM 115 CG LYS A 7 2.452 -2.901 -8.721 1.00 0.00 C ATOM 116 CD LYS A 7 3.679 -2.074 -8.294 1.00 0.00 C ATOM 117 CE LYS A 7 3.423 -0.565 -8.449 1.00 0.00 C ATOM 118 NZ LYS A 7 4.604 0.221 -8.863 1.00 0.00 N ATOM 0 H LYS A 7 -0.542 -4.837 -7.844 1.00 0.00 H new ATOM 0 HA LYS A 7 2.257 -5.393 -8.397 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.519 -3.148 -7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.867 -3.177 -6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.810 -3.718 -9.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.831 -2.264 -9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.927 -2.297 -7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.541 -2.362 -8.896 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.630 -0.418 -9.182 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.057 -0.173 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.343 1.224 -8.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.358 0.115 -8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.944 -0.122 -9.784 1.00 0.00 H new ATOM 132 N GLY A 8 1.374 -6.784 -5.881 1.00 0.00 N ATOM 133 CA GLY A 8 1.768 -7.504 -4.676 1.00 0.00 C ATOM 134 C GLY A 8 1.202 -6.901 -3.398 1.00 0.00 C ATOM 135 O GLY A 8 1.529 -7.377 -2.308 1.00 0.00 O ATOM 0 H GLY A 8 0.558 -7.189 -6.339 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.439 -8.540 -4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.856 -7.520 -4.611 1.00 0.00 H new ATOM 139 N GLY A 9 0.396 -5.839 -3.496 1.00 0.00 N ATOM 140 CA GLY A 9 -0.099 -5.146 -2.321 1.00 0.00 C ATOM 141 C GLY A 9 -1.234 -5.892 -1.618 1.00 0.00 C ATOM 142 O GLY A 9 -1.671 -6.959 -2.068 1.00 0.00 O ATOM 0 H GLY A 9 0.077 -5.447 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.722 -5.001 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.448 -4.155 -2.611 1.00 0.00 H new ATOM 146 N HIS A 10 -1.706 -5.317 -0.505 1.00 0.00 N ATOM 147 CA HIS A 10 -2.767 -5.904 0.301 1.00 0.00 C ATOM 148 C HIS A 10 -3.663 -4.743 0.787 1.00 0.00 C ATOM 149 O HIS A 10 -4.677 -4.477 0.148 1.00 0.00 O ATOM 150 CB HIS A 10 -2.080 -6.715 1.426 1.00 0.00 C ATOM 151 CG HIS A 10 -2.458 -8.167 1.449 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.925 -9.117 0.605 1.00 0.00 N ATOM 153 CD2 HIS A 10 -3.221 -8.807 2.386 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.343 -10.317 1.036 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.118 -10.175 2.126 1.00 0.00 N ATOM 0 H HIS A 10 -1.358 -4.429 -0.143 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.417 -6.596 -0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.999 -6.633 1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.333 -6.269 2.388 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.794 -8.343 3.176 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.093 -11.261 0.574 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.550 -10.927 2.663 1.00 0.00 H new ATOM 163 N CYS A 11 -3.239 -4.000 1.826 1.00 0.00 N ATOM 164 CA CYS A 11 -3.760 -2.741 2.389 1.00 0.00 C ATOM 165 C CYS A 11 -3.160 -2.578 3.773 1.00 0.00 C ATOM 166 O CYS A 11 -3.441 -3.409 4.636 1.00 0.00 O ATOM 167 CB CYS A 11 -5.284 -2.650 2.503 1.00 0.00 C ATOM 168 SG CYS A 11 -6.103 -1.954 1.056 1.00 0.00 S ATOM 0 H CYS A 11 -2.423 -4.307 2.355 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.476 -1.951 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.682 -3.648 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.535 -2.044 3.373 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.939 -2.749 0.040 1.00 0.00 H new ATOM 173 N PHE A 12 -2.348 -1.538 3.978 1.00 0.00 N ATOM 174 CA PHE A 12 -1.704 -1.220 5.251 1.00 0.00 C ATOM 175 C PHE A 12 -1.890 0.275 5.532 1.00 0.00 C ATOM 176 O PHE A 12 -2.022 1.047 4.581 1.00 0.00 O ATOM 177 CB PHE A 12 -0.209 -1.603 5.216 1.00 0.00 C ATOM 178 CG PHE A 12 0.092 -2.997 4.728 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.612 -4.080 5.273 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.071 -3.212 3.742 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.440 -5.360 4.733 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.277 -4.505 3.231 1.00 0.00 C ATOM 183 CZ PHE A 12 0.494 -5.574 3.701 1.00 0.00 C ATOM 0 H PHE A 12 -2.115 -0.875 3.239 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.164 -1.796 6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.315 -0.892 4.578 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.200 -1.492 6.220 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.283 -3.928 6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.663 -2.385 3.378 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.025 -6.186 5.109 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.034 -4.677 2.480 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.609 -6.558 3.271 1.00 0.00 H new ATOM 193 N PRO A 13 -1.949 0.724 6.794 1.00 0.00 N ATOM 194 CA PRO A 13 -2.176 2.133 7.073 1.00 0.00 C ATOM 195 C PRO A 13 -0.954 2.956 6.665 1.00 0.00 C ATOM 196 O PRO A 13 0.166 2.460 6.689 1.00 0.00 O ATOM 197 CB PRO A 13 -2.503 2.212 8.559 1.00 0.00 C ATOM 198 CG PRO A 13 -1.988 0.919 9.183 1.00 0.00 C ATOM 199 CD PRO A 13 -1.822 -0.056 8.013 1.00 0.00 C ATOM 0 HA PRO A 13 -3.001 2.555 6.498 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.027 3.080 9.016 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.577 2.318 8.715 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.041 1.081 9.698 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.690 0.532 9.921 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.851 -0.550 8.056 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.580 -0.839 8.052 1.00 0.00 H new ATOM 207 N LYS A 14 -1.131 4.232 6.326 1.00 0.00 N ATOM 208 CA LYS A 14 -0.060 5.209 6.176 1.00 0.00 C ATOM 209 C LYS A 14 0.894 5.097 7.360 1.00 0.00 C ATOM 210 O LYS A 14 2.097 4.987 7.136 1.00 0.00 O ATOM 211 CB LYS A 14 -0.698 6.603 5.991 1.00 0.00 C ATOM 212 CG LYS A 14 0.216 7.818 6.220 1.00 0.00 C ATOM 213 CD LYS A 14 0.762 8.485 4.959 1.00 0.00 C ATOM 214 CE LYS A 14 1.555 7.552 4.037 1.00 0.00 C ATOM 215 NZ LYS A 14 2.384 8.349 3.105 1.00 0.00 N ATOM 0 H LYS A 14 -2.055 4.624 6.143 1.00 0.00 H new ATOM 0 HA LYS A 14 0.549 5.024 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.096 6.663 4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.546 6.682 6.672 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.338 8.563 6.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.058 7.504 6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.071 8.908 4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.403 9.316 5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.190 6.894 4.630 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.872 6.915 3.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.919 7.710 2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.770 8.959 2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.047 8.939 3.648 1.00 0.00 H new ATOM 229 N GLU A 15 0.355 5.010 8.573 1.00 0.00 N ATOM 230 CA GLU A 15 1.132 4.986 9.813 1.00 0.00 C ATOM 231 C GLU A 15 2.004 3.731 9.956 1.00 0.00 C ATOM 232 O GLU A 15 2.930 3.717 10.765 1.00 0.00 O ATOM 233 CB GLU A 15 0.203 5.213 11.017 1.00 0.00 C ATOM 234 CG GLU A 15 -0.599 3.973 11.418 1.00 0.00 C ATOM 235 CD GLU A 15 -2.026 4.317 11.866 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.940 4.376 11.005 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.256 4.536 13.072 1.00 0.00 O ATOM 0 H GLU A 15 -0.652 4.953 8.727 1.00 0.00 H new ATOM 0 HA GLU A 15 1.846 5.809 9.777 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.800 5.540 11.869 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.489 6.022 10.783 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.642 3.284 10.575 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.082 3.456 12.226 1.00 0.00 H new ATOM 244 N LYS A 16 1.762 2.683 9.156 1.00 0.00 N ATOM 245 CA LYS A 16 2.639 1.516 9.124 1.00 0.00 C ATOM 246 C LYS A 16 4.017 1.858 8.610 1.00 0.00 C ATOM 247 O LYS A 16 4.967 1.194 9.004 1.00 0.00 O ATOM 248 CB LYS A 16 1.996 0.352 8.350 1.00 0.00 C ATOM 249 CG LYS A 16 2.194 0.418 6.828 1.00 0.00 C ATOM 250 CD LYS A 16 3.379 -0.401 6.320 1.00 0.00 C ATOM 251 CE LYS A 16 3.384 -1.933 6.268 1.00 0.00 C ATOM 252 NZ LYS A 16 3.761 -2.590 7.542 1.00 0.00 N ATOM 0 H LYS A 16 0.964 2.625 8.524 1.00 0.00 H new ATOM 0 HA LYS A 16 2.772 1.179 10.152 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.411 -0.586 8.718 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.928 0.335 8.565 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.286 0.067 6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.332 1.459 6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.577 -0.058 5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.236 -0.111 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.392 -2.277 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.075 -2.255 5.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.084 -3.560 7.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.527 -2.053 7.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.936 -2.619 8.175 1.00 0.00 H new ATOM 266 N ILE A 17 4.066 2.840 7.708 1.00 0.00 N ATOM 267 CA ILE A 17 5.183 3.282 6.907 1.00 0.00 C ATOM 268 C ILE A 17 5.934 2.043 6.382 1.00 0.00 C ATOM 269 O ILE A 17 6.821 1.496 7.034 1.00 0.00 O ATOM 270 CB ILE A 17 5.980 4.288 7.768 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.466 5.724 7.466 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.499 4.284 7.488 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.108 6.448 8.764 1.00 0.00 C ATOM 0 H ILE A 17 3.233 3.395 7.509 1.00 0.00 H new ATOM 0 HA ILE A 17 4.913 3.822 6.000 1.00 0.00 H new ATOM 0 HB ILE A 17 5.828 3.988 8.805 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.231 6.285 6.929 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.592 5.675 6.817 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.989 5.016 8.130 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.904 3.293 7.692 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.677 4.541 6.444 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.750 7.452 8.534 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.327 5.895 9.286 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.991 6.515 9.399 1.00 0.00 H new ATOM 285 N CYS A 18 5.561 1.535 5.199 1.00 0.00 N ATOM 286 CA CYS A 18 6.431 0.529 4.615 1.00 0.00 C ATOM 287 C CYS A 18 7.673 1.263 4.101 1.00 0.00 C ATOM 288 O CYS A 18 7.587 2.461 3.789 1.00 0.00 O ATOM 289 CB CYS A 18 5.806 -0.247 3.475 1.00 0.00 C ATOM 290 SG CYS A 18 6.610 -1.854 3.367 1.00 0.00 S ATOM 0 H CYS A 18 4.727 1.785 4.668 1.00 0.00 H new ATOM 0 HA CYS A 18 6.656 -0.210 5.384 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.736 -0.370 3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.922 0.298 2.538 1.00 0.00 H new ATOM 0 HG CYS A 18 6.161 -2.495 2.329 1.00 0.00 H new ATOM 295 N LEU A 19 8.775 0.545 3.906 1.00 0.00 N ATOM 296 CA LEU A 19 9.959 1.062 3.231 1.00 0.00 C ATOM 297 C LEU A 19 10.625 -0.100 2.481 1.00 0.00 C ATOM 298 O LEU A 19 10.445 -1.253 2.879 1.00 0.00 O ATOM 299 CB LEU A 19 10.907 1.719 4.265 1.00 0.00 C ATOM 300 CG LEU A 19 11.360 3.162 3.938 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.193 4.150 3.802 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.283 3.658 5.044 1.00 0.00 C ATOM 0 H LEU A 19 8.871 -0.422 4.216 1.00 0.00 H new ATOM 0 HA LEU A 19 9.696 1.835 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.409 1.725 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.794 1.094 4.366 1.00 0.00 H new ATOM 0 HG LEU A 19 11.868 3.120 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.581 5.142 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.532 3.824 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.636 4.186 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.606 4.675 4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.750 3.648 5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.154 3.007 5.110 1.00 0.00 H new ATOM 314 N PRO A 20 11.426 0.186 1.442 1.00 0.00 N ATOM 315 CA PRO A 20 11.468 1.462 0.755 1.00 0.00 C ATOM 316 C PRO A 20 10.128 1.818 0.089 1.00 0.00 C ATOM 317 O PRO A 20 9.347 0.930 -0.262 1.00 0.00 O ATOM 318 CB PRO A 20 12.596 1.399 -0.246 1.00 0.00 C ATOM 319 CG PRO A 20 13.239 0.018 -0.101 1.00 0.00 C ATOM 320 CD PRO A 20 12.290 -0.776 0.796 1.00 0.00 C ATOM 0 HA PRO A 20 11.645 2.261 1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.222 1.547 -1.259 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.325 2.187 -0.057 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.359 -0.464 -1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.232 0.091 0.343 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.708 -1.487 0.210 1.00 0.00 H new ATOM 0 HD3 PRO A 20 12.847 -1.353 1.534 1.00 0.00 H new ATOM 328 N PRO A 21 9.845 3.116 -0.119 1.00 0.00 N ATOM 329 CA PRO A 21 8.550 3.557 -0.610 1.00 0.00 C ATOM 330 C PRO A 21 8.316 3.195 -2.082 1.00 0.00 C ATOM 331 O PRO A 21 7.198 3.339 -2.580 1.00 0.00 O ATOM 332 CB PRO A 21 8.475 5.059 -0.336 1.00 0.00 C ATOM 333 CG PRO A 21 9.933 5.497 -0.261 1.00 0.00 C ATOM 334 CD PRO A 21 10.717 4.249 0.136 1.00 0.00 C ATOM 0 HA PRO A 21 7.743 3.038 -0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 21 7.942 5.583 -1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.948 5.269 0.595 1.00 0.00 H new ATOM 0 HG2 PRO A 21 10.275 5.886 -1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.066 6.293 0.472 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.637 4.168 -0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.004 4.289 1.187 1.00 0.00 H new ATOM 342 N SER A 22 9.324 2.678 -2.785 1.00 0.00 N ATOM 343 CA SER A 22 9.178 2.085 -4.106 1.00 0.00 C ATOM 344 C SER A 22 8.061 1.034 -4.120 1.00 0.00 C ATOM 345 O SER A 22 7.097 1.185 -4.873 1.00 0.00 O ATOM 346 CB SER A 22 10.526 1.569 -4.564 1.00 0.00 C ATOM 347 OG SER A 22 11.425 2.661 -4.671 1.00 0.00 O ATOM 0 H SER A 22 10.284 2.662 -2.441 1.00 0.00 H new ATOM 0 HA SER A 22 8.860 2.836 -4.829 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.909 0.834 -3.856 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.430 1.065 -5.526 1.00 0.00 H new ATOM 0 HG SER A 22 12.301 2.336 -4.965 1.00 0.00 H new ATOM 353 N SER A 23 8.130 0.012 -3.263 1.00 0.00 N ATOM 354 CA SER A 23 7.081 -1.003 -3.163 1.00 0.00 C ATOM 355 C SER A 23 5.792 -0.482 -2.522 1.00 0.00 C ATOM 356 O SER A 23 4.807 -1.214 -2.522 1.00 0.00 O ATOM 357 CB SER A 23 7.583 -2.169 -2.315 1.00 0.00 C ATOM 358 OG SER A 23 8.767 -2.739 -2.837 1.00 0.00 O ATOM 0 H SER A 23 8.910 -0.134 -2.623 1.00 0.00 H new ATOM 0 HA SER A 23 6.851 -1.308 -4.184 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.766 -1.823 -1.298 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.809 -2.934 -2.257 1.00 0.00 H new ATOM 0 HG SER A 23 9.054 -3.480 -2.263 1.00 0.00 H new ATOM 364 N ASP A 24 5.799 0.719 -1.936 1.00 0.00 N ATOM 365 CA ASP A 24 4.677 1.300 -1.187 1.00 0.00 C ATOM 366 C ASP A 24 3.679 1.996 -2.142 1.00 0.00 C ATOM 367 O ASP A 24 2.522 2.253 -1.795 1.00 0.00 O ATOM 368 CB ASP A 24 5.283 2.278 -0.164 1.00 0.00 C ATOM 369 CG ASP A 24 4.380 2.786 0.956 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.258 2.117 2.008 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.959 3.963 0.916 1.00 0.00 O ATOM 0 H ASP A 24 6.611 1.335 -1.970 1.00 0.00 H new ATOM 0 HA ASP A 24 4.105 0.530 -0.670 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.144 1.792 0.295 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.659 3.143 -0.710 1.00 0.00 H new ATOM 376 N PHE A 25 4.148 2.279 -3.367 1.00 0.00 N ATOM 377 CA PHE A 25 3.539 2.920 -4.546 1.00 0.00 C ATOM 378 C PHE A 25 2.666 4.156 -4.229 1.00 0.00 C ATOM 379 O PHE A 25 1.853 4.571 -5.050 1.00 0.00 O ATOM 380 CB PHE A 25 2.805 1.909 -5.460 1.00 0.00 C ATOM 381 CG PHE A 25 2.451 0.550 -4.893 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.237 0.427 -4.202 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.231 -0.592 -5.142 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.773 -0.833 -3.800 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.801 -1.847 -4.676 1.00 0.00 C ATOM 386 CZ PHE A 25 1.566 -1.974 -4.016 1.00 0.00 C ATOM 0 H PHE A 25 5.111 2.024 -3.586 1.00 0.00 H new ATOM 0 HA PHE A 25 4.387 3.311 -5.108 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.881 2.378 -5.799 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.424 1.749 -6.343 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.656 1.309 -3.978 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.158 -0.506 -5.690 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.192 -0.927 -3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.422 -2.718 -4.826 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.228 -2.942 -3.677 1.00 0.00 H new ATOM 396 N GLY A 26 2.815 4.761 -3.050 1.00 0.00 N ATOM 397 CA GLY A 26 1.842 5.652 -2.435 1.00 0.00 C ATOM 398 C GLY A 26 0.374 5.277 -2.649 1.00 0.00 C ATOM 399 O GLY A 26 -0.444 6.167 -2.868 1.00 0.00 O ATOM 0 H GLY A 26 3.651 4.636 -2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.036 5.689 -1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.002 6.658 -2.823 1.00 0.00 H new ATOM 403 N LYS A 27 0.020 4.002 -2.446 1.00 0.00 N ATOM 404 CA LYS A 27 -1.322 3.411 -2.586 1.00 0.00 C ATOM 405 C LYS A 27 -1.708 3.224 -4.054 1.00 0.00 C ATOM 406 O LYS A 27 -1.299 3.966 -4.938 1.00 0.00 O ATOM 407 CB LYS A 27 -2.403 4.138 -1.738 1.00 0.00 C ATOM 408 CG LYS A 27 -3.352 5.155 -2.408 1.00 0.00 C ATOM 409 CD LYS A 27 -4.695 4.529 -2.825 1.00 0.00 C ATOM 410 CE LYS A 27 -5.766 5.548 -3.221 1.00 0.00 C ATOM 411 NZ LYS A 27 -5.410 6.335 -4.421 1.00 0.00 N ATOM 0 H LYS A 27 0.709 3.306 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.273 2.410 -2.158 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.024 3.370 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.887 4.658 -0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.538 5.980 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.864 5.577 -3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.524 3.854 -3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.072 3.924 -2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.705 5.025 -3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.937 6.228 -2.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.175 7.006 -4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.530 6.860 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.274 5.694 -5.229 1.00 0.00 H new ATOM 425 N MET A 28 -2.523 2.200 -4.295 1.00 0.00 N ATOM 426 CA MET A 28 -2.851 1.670 -5.602 1.00 0.00 C ATOM 427 C MET A 28 -4.334 1.794 -5.923 1.00 0.00 C ATOM 428 O MET A 28 -4.710 2.324 -6.962 1.00 0.00 O ATOM 429 CB MET A 28 -2.451 0.193 -5.624 1.00 0.00 C ATOM 430 CG MET A 28 -1.147 0.006 -6.383 1.00 0.00 C ATOM 431 SD MET A 28 -1.399 -0.031 -8.170 1.00 0.00 S ATOM 432 CE MET A 28 0.321 0.109 -8.687 1.00 0.00 C ATOM 0 H MET A 28 -2.992 1.697 -3.542 1.00 0.00 H new ATOM 0 HA MET A 28 -2.311 2.245 -6.354 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.341 -0.175 -4.604 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.239 -0.396 -6.093 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.462 0.816 -6.131 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.673 -0.923 -6.065 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.402 -0.126 -9.748 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.672 1.126 -8.512 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.931 -0.589 -8.114 1.00 0.00 H new ATOM 442 N ASP A 29 -5.150 1.192 -5.060 1.00 0.00 N ATOM 443 CA ASP A 29 -6.547 0.825 -5.329 1.00 0.00 C ATOM 444 C ASP A 29 -7.369 0.854 -4.034 1.00 0.00 C ATOM 445 O ASP A 29 -8.519 0.418 -3.988 1.00 0.00 O ATOM 446 CB ASP A 29 -6.545 -0.610 -5.891 1.00 0.00 C ATOM 447 CG ASP A 29 -7.602 -0.844 -6.962 1.00 0.00 C ATOM 448 OD1 ASP A 29 -7.702 -0.021 -7.895 1.00 0.00 O ATOM 449 OD2 ASP A 29 -8.197 -1.951 -6.985 1.00 0.00 O ATOM 0 H ASP A 29 -4.850 0.935 -4.120 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.990 1.529 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.562 -0.827 -6.309 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.706 -1.312 -5.073 1.00 0.00 H new ATOM 454 N CYS A 30 -6.700 1.277 -2.958 1.00 0.00 N ATOM 455 CA CYS A 30 -7.070 1.152 -1.557 1.00 0.00 C ATOM 456 C CYS A 30 -8.089 2.218 -1.142 1.00 0.00 C ATOM 457 O CYS A 30 -8.432 3.105 -1.930 1.00 0.00 O ATOM 458 CB CYS A 30 -5.789 1.318 -0.712 1.00 0.00 C ATOM 459 SG CYS A 30 -4.230 0.865 -1.524 1.00 0.00 S ATOM 0 H CYS A 30 -5.806 1.758 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.530 0.177 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.720 2.358 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.893 0.716 0.190 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.749 -0.209 -0.971 1.00 0.00 H new ATOM 464 N ARG A 31 -8.495 2.212 0.132 1.00 0.00 N ATOM 465 CA ARG A 31 -9.029 3.397 0.808 1.00 0.00 C ATOM 466 C ARG A 31 -8.037 4.522 0.600 1.00 0.00 C ATOM 467 O ARG A 31 -6.834 4.288 0.645 1.00 0.00 O ATOM 468 CB ARG A 31 -9.252 3.199 2.327 1.00 0.00 C ATOM 469 CG ARG A 31 -9.350 1.731 2.736 1.00 0.00 C ATOM 470 CD ARG A 31 -9.868 1.395 4.139 1.00 0.00 C ATOM 471 NE ARG A 31 -9.978 -0.073 4.264 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.829 -0.776 5.026 1.00 0.00 C ATOM 473 NH1 ARG A 31 -11.663 -0.177 5.870 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.846 -2.102 4.948 1.00 0.00 N ATOM 0 H ARG A 31 -8.462 1.382 0.724 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.008 3.614 0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.432 3.667 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.166 3.713 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.995 1.229 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.357 1.292 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.190 1.789 4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.839 1.862 4.305 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.326 -0.620 3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.665 0.840 5.949 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.301 -0.734 6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.213 -2.583 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.492 -2.639 5.527 1.00 0.00 H new ATOM 488 N TRP A 32 -8.536 5.734 0.452 1.00 0.00 N ATOM 489 CA TRP A 32 -7.703 6.922 0.314 1.00 0.00 C ATOM 490 C TRP A 32 -6.833 7.104 1.547 1.00 0.00 C ATOM 491 O TRP A 32 -5.622 7.297 1.435 1.00 0.00 O ATOM 492 CB TRP A 32 -8.596 8.118 -0.045 1.00 0.00 C ATOM 493 CG TRP A 32 -8.054 9.511 0.049 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.761 9.897 -0.022 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.820 10.735 0.238 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.682 11.269 0.111 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.925 11.842 0.260 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.194 11.016 0.397 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.371 13.163 0.409 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.652 12.337 0.541 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.748 13.413 0.534 1.00 0.00 C ATOM 0 H TRP A 32 -9.537 5.928 0.423 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.993 6.820 -0.507 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.938 7.971 -1.070 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.477 8.069 0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -5.919 9.235 -0.161 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.808 11.795 0.100 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.905 10.203 0.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.664 13.979 0.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.709 12.527 0.658 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.110 14.427 0.624 1.00 0.00 H new ATOM 512 N ARG A 33 -7.428 6.975 2.729 1.00 0.00 N ATOM 513 CA ARG A 33 -6.697 7.195 3.964 1.00 0.00 C ATOM 514 C ARG A 33 -5.619 6.140 4.204 1.00 0.00 C ATOM 515 O ARG A 33 -4.605 6.442 4.831 1.00 0.00 O ATOM 516 CB ARG A 33 -7.734 7.293 5.088 1.00 0.00 C ATOM 517 CG ARG A 33 -7.222 7.666 6.491 1.00 0.00 C ATOM 518 CD ARG A 33 -6.186 8.795 6.470 1.00 0.00 C ATOM 519 NE ARG A 33 -6.159 9.607 7.697 1.00 0.00 N ATOM 520 CZ ARG A 33 -5.571 9.328 8.864 1.00 0.00 C ATOM 521 NH1 ARG A 33 -5.115 8.108 9.122 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.421 10.291 9.767 1.00 0.00 N ATOM 0 H ARG A 33 -8.408 6.721 2.854 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.130 8.125 3.916 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.481 8.031 4.794 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.245 6.333 5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.066 7.966 7.112 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.781 6.785 6.957 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.198 8.364 6.310 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.391 9.446 5.620 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.653 10.498 7.651 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.211 7.370 8.425 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.668 7.909 10.017 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.754 11.234 9.567 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.973 10.087 10.661 1.00 0.00 H new ATOM 536 N TRP A 34 -5.798 4.917 3.708 1.00 0.00 N ATOM 537 CA TRP A 34 -4.834 3.838 3.884 1.00 0.00 C ATOM 538 C TRP A 34 -3.953 3.775 2.644 1.00 0.00 C ATOM 539 O TRP A 34 -4.158 4.490 1.665 1.00 0.00 O ATOM 540 CB TRP A 34 -5.555 2.521 4.213 1.00 0.00 C ATOM 541 CG TRP A 34 -6.228 2.541 5.554 1.00 0.00 C ATOM 542 CD1 TRP A 34 -7.149 3.426 6.005 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.986 1.639 6.663 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.415 3.178 7.339 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.740 2.067 7.790 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.186 0.496 6.813 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.690 1.391 9.015 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.176 -0.219 8.020 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.910 0.232 9.127 1.00 0.00 C ATOM 0 H TRP A 34 -6.622 4.648 3.170 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.181 4.025 4.737 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.299 2.318 3.442 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.836 1.703 4.186 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.606 4.206 5.413 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -8.034 3.747 7.916 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.571 0.163 5.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.246 1.759 9.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.597 -1.127 8.098 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.874 -0.311 10.060 1.00 0.00 H new ATOM 560 N LYS A 35 -2.929 2.939 2.693 1.00 0.00 N ATOM 561 CA LYS A 35 -2.029 2.716 1.583 1.00 0.00 C ATOM 562 C LYS A 35 -1.846 1.215 1.418 1.00 0.00 C ATOM 563 O LYS A 35 -2.681 0.419 1.848 1.00 0.00 O ATOM 564 CB LYS A 35 -0.737 3.524 1.785 1.00 0.00 C ATOM 565 CG LYS A 35 0.045 3.069 3.017 1.00 0.00 C ATOM 566 CD LYS A 35 1.365 3.806 2.961 1.00 0.00 C ATOM 567 CE LYS A 35 2.261 3.467 4.140 1.00 0.00 C ATOM 568 NZ LYS A 35 3.587 4.052 3.860 1.00 0.00 N ATOM 0 H LYS A 35 -2.699 2.389 3.521 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.433 3.082 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.107 3.425 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.984 4.581 1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.496 3.305 3.933 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.199 1.990 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.879 3.557 2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.179 4.880 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.849 3.871 5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.336 2.387 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.276 3.290 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.530 4.650 3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.890 4.629 4.671 1.00 0.00 H new ATOM 582 N CYS A 36 -0.780 0.816 0.741 1.00 0.00 N ATOM 583 CA CYS A 36 -0.389 -0.560 0.549 1.00 0.00 C ATOM 584 C CYS A 36 1.119 -0.625 0.509 1.00 0.00 C ATOM 585 O CYS A 36 1.780 0.405 0.445 1.00 0.00 O ATOM 586 CB CYS A 36 -0.940 -1.027 -0.788 1.00 0.00 C ATOM 587 SG CYS A 36 -2.551 -1.771 -0.629 1.00 0.00 S ATOM 0 H CYS A 36 -0.142 1.474 0.294 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.769 -1.188 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.999 -0.179 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.252 -1.746 -1.231 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.782 -2.531 -1.658 1.00 0.00 H new ATOM 592 N CYS A 37 1.648 -1.836 0.503 1.00 0.00 N ATOM 593 CA CYS A 37 2.940 -2.148 -0.060 1.00 0.00 C ATOM 594 C CYS A 37 2.868 -3.580 -0.546 1.00 0.00 C ATOM 595 O CYS A 37 2.007 -4.311 -0.051 1.00 0.00 O ATOM 596 CB CYS A 37 3.995 -2.123 1.027 1.00 0.00 C ATOM 597 SG CYS A 37 5.674 -2.172 0.373 1.00 0.00 S ATOM 0 H CYS A 37 1.175 -2.647 0.901 1.00 0.00 H new ATOM 0 HA CYS A 37 3.186 -1.435 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.870 -1.222 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.844 -2.973 1.693 1.00 0.00 H new ATOM 0 HG CYS A 37 6.476 -1.557 1.190 1.00 0.00 H new ATOM 602 N LYS A 38 3.812 -4.004 -1.391 1.00 0.00 N ATOM 603 CA LYS A 38 4.129 -5.422 -1.548 1.00 0.00 C ATOM 604 C LYS A 38 4.195 -6.079 -0.169 1.00 0.00 C ATOM 605 O LYS A 38 4.928 -5.593 0.692 1.00 0.00 O ATOM 606 CB LYS A 38 5.487 -5.619 -2.241 1.00 0.00 C ATOM 607 CG LYS A 38 5.429 -5.278 -3.728 1.00 0.00 C ATOM 608 CD LYS A 38 6.697 -5.710 -4.471 1.00 0.00 C ATOM 609 CE LYS A 38 6.408 -5.731 -5.976 1.00 0.00 C ATOM 610 NZ LYS A 38 7.355 -6.595 -6.701 1.00 0.00 N ATOM 0 H LYS A 38 4.370 -3.382 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 38 3.350 -5.875 -2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.235 -4.993 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.809 -6.653 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.563 -5.765 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.288 -4.204 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.514 -5.022 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.013 -6.697 -4.134 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.391 -6.083 -6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.465 -4.717 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.128 -6.584 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.324 -6.244 -6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.283 -7.568 -6.341 1.00 0.00 H new ATOM 624 N LYS A 39 3.433 -7.155 0.038 1.00 0.00 N ATOM 625 CA LYS A 39 3.472 -7.896 1.297 1.00 0.00 C ATOM 626 C LYS A 39 4.890 -8.410 1.578 1.00 0.00 C ATOM 627 O LYS A 39 5.638 -8.692 0.634 1.00 0.00 O ATOM 628 CB LYS A 39 2.376 -8.982 1.309 1.00 0.00 C ATOM 629 CG LYS A 39 2.358 -10.016 0.158 1.00 0.00 C ATOM 630 CD LYS A 39 3.262 -11.235 0.398 1.00 0.00 C ATOM 631 CE LYS A 39 2.875 -12.430 -0.488 1.00 0.00 C ATOM 632 NZ LYS A 39 3.364 -12.347 -1.883 1.00 0.00 N ATOM 0 H LYS A 39 2.782 -7.531 -0.651 1.00 0.00 H new ATOM 0 HA LYS A 39 3.239 -7.234 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.461 -9.530 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.409 -8.479 1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.334 -10.360 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.667 -9.523 -0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.298 -10.960 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.203 -11.528 1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.263 -13.342 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.789 -12.518 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.059 -13.191 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.974 -11.497 -2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.403 -12.295 -1.884 1.00 0.00 H new ATOM 646 N GLY A 40 5.237 -8.550 2.860 1.00 0.00 N ATOM 647 CA GLY A 40 6.564 -8.921 3.332 1.00 0.00 C ATOM 648 C GLY A 40 7.522 -7.758 3.100 1.00 0.00 C ATOM 649 O GLY A 40 8.189 -7.721 2.063 1.00 0.00 O ATOM 0 H GLY A 40 4.574 -8.402 3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.529 -9.173 4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.916 -9.808 2.805 1.00 0.00 H new ATOM 653 N SER A 41 7.581 -6.793 4.023 1.00 0.00 N ATOM 654 CA SER A 41 8.296 -5.532 3.822 1.00 0.00 C ATOM 655 C SER A 41 9.797 -5.702 4.042 1.00 0.00 C ATOM 656 O SER A 41 10.601 -4.926 3.524 1.00 0.00 O ATOM 657 CB SER A 41 7.802 -4.503 4.847 1.00 0.00 C ATOM 658 OG SER A 41 7.722 -5.047 6.155 1.00 0.00 O ATOM 0 H SER A 41 7.131 -6.867 4.935 1.00 0.00 H new ATOM 0 HA SER A 41 8.110 -5.206 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.475 -3.646 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.820 -4.136 4.547 1.00 0.00 H new ATOM 0 HG SER A 41 7.405 -4.359 6.777 1.00 0.00 H new ATOM 664 N GLY A 42 10.147 -6.693 4.860 1.00 0.00 N ATOM 665 CA GLY A 42 11.260 -6.607 5.773 1.00 0.00 C ATOM 666 C GLY A 42 10.756 -5.928 7.025 1.00 0.00 C ATOM 667 O GLY A 42 10.754 -6.597 8.078 1.00 0.00 O ATOM 0 H GLY A 42 9.653 -7.584 4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.648 -7.600 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.079 -6.040 5.330 1.00 0.00 H new TER 671 GLY A 42