USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot -146:sc= -0.0264 USER MOD Set 1.2: A 39 CYS SG : rot 121:sc= 1.04 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.743 K(o=3.2,f=0.0038) USER MOD Set 1.4: A 49 CYS SG : rot 89:sc= 1.42 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.464 USER MOD Set 2.2: A 27 ASN : amide:sc= 0.352 X(o=0.82,f=0.48) USER MOD Set 3.1: A 15 CYS SG : rot 40:sc= 0.455 USER MOD Set 3.2: A 17 ASN : amide:sc= -0.789 X(o=2.2,f=1.8) USER MOD Set 3.3: A 18 CYS SG : rot -62:sc= 1.66 USER MOD Set 3.4: A 23 HIS : no HD1:sc= 1.06 K(o=2.2,f=-6.8!) USER MOD Set 3.5: A 28 CYS SG : rot 76:sc= -0.202 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0336) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.021) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0165) USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= 1.23 (180deg=0.771) USER MOD Single : A 45 GLN : amide:sc= -0.0443 X(o=-0.044,f=0) USER MOD Single : A 46 MET CE :methyl -167:sc= 0 (180deg=-0.151) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -10.253 -8.530 -1.871 1.00 0.00 N ATOM 18 CA VAL A 13 -9.133 -7.626 -1.646 1.00 0.00 C ATOM 19 C VAL A 13 -9.115 -7.154 -0.197 1.00 0.00 C ATOM 20 O VAL A 13 -10.049 -7.424 0.547 1.00 0.00 O ATOM 21 CB VAL A 13 -9.277 -6.402 -2.567 1.00 0.00 C ATOM 22 CG1 VAL A 13 -9.086 -6.790 -4.030 1.00 0.00 C ATOM 23 CG2 VAL A 13 -10.628 -5.688 -2.413 1.00 0.00 C ATOM 0 HA VAL A 13 -8.205 -8.155 -1.862 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.494 -5.709 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.193 -5.906 -4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.091 -7.214 -4.167 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -9.837 -7.528 -4.312 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.667 -4.834 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.435 -6.380 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.742 -5.343 -1.385 1.00 0.00 H new ATOM 33 N LYS A 14 -8.046 -6.437 0.167 1.00 0.00 N ATOM 34 CA LYS A 14 -7.824 -5.762 1.435 1.00 0.00 C ATOM 35 C LYS A 14 -7.050 -4.492 1.088 1.00 0.00 C ATOM 36 O LYS A 14 -5.831 -4.518 0.933 1.00 0.00 O ATOM 37 CB LYS A 14 -7.131 -6.650 2.477 1.00 0.00 C ATOM 38 CG LYS A 14 -5.989 -7.526 1.952 1.00 0.00 C ATOM 39 CD LYS A 14 -5.504 -8.528 3.009 1.00 0.00 C ATOM 40 CE LYS A 14 -4.959 -7.851 4.272 1.00 0.00 C ATOM 41 NZ LYS A 14 -4.386 -8.837 5.205 1.00 0.00 N ATOM 0 H LYS A 14 -7.260 -6.309 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.765 -5.515 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.739 -6.011 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.881 -7.297 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.323 -8.066 1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.157 -6.892 1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.329 -9.186 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.726 -9.156 2.576 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.196 -7.123 3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.760 -7.302 4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.026 -8.348 6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.121 -9.517 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.606 -9.343 4.739 1.00 0.00 H new ATOM 55 N CYS A 15 -7.803 -3.402 0.909 1.00 0.00 N ATOM 56 CA CYS A 15 -7.353 -2.091 0.466 1.00 0.00 C ATOM 57 C CYS A 15 -6.006 -1.660 1.054 1.00 0.00 C ATOM 58 O CYS A 15 -5.849 -1.635 2.270 1.00 0.00 O ATOM 59 CB CYS A 15 -8.435 -1.086 0.859 1.00 0.00 C ATOM 60 SG CYS A 15 -8.085 0.610 0.369 1.00 0.00 S ATOM 0 H CYS A 15 -8.808 -3.420 1.083 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.196 -2.134 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.380 -1.393 0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.569 -1.119 1.940 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.552 0.618 -0.816 1.00 0.00 H new ATOM 65 N PHE A 16 -5.048 -1.271 0.201 1.00 0.00 N ATOM 66 CA PHE A 16 -3.764 -0.733 0.635 1.00 0.00 C ATOM 67 C PHE A 16 -3.958 0.527 1.482 1.00 0.00 C ATOM 68 O PHE A 16 -3.334 0.686 2.529 1.00 0.00 O ATOM 69 CB PHE A 16 -2.925 -0.354 -0.591 1.00 0.00 C ATOM 70 CG PHE A 16 -2.458 -1.498 -1.466 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.530 -2.437 -0.981 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.884 -1.569 -2.803 1.00 0.00 C ATOM 73 CE1 PHE A 16 -0.944 -3.367 -1.860 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.231 -2.432 -3.693 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.271 -3.339 -3.228 1.00 0.00 C ATOM 0 H PHE A 16 -5.149 -1.323 -0.813 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.262 -1.498 1.228 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.509 0.331 -1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.048 0.195 -0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.267 -2.444 0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.710 -0.962 -3.143 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.245 -4.100 -1.485 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.470 -2.397 -4.746 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.784 -4.014 -3.916 1.00 0.00 H new ATOM 85 N ASN A 17 -4.831 1.420 1.006 1.00 0.00 N ATOM 86 CA ASN A 17 -5.072 2.731 1.582 1.00 0.00 C ATOM 87 C ASN A 17 -5.952 2.751 2.845 1.00 0.00 C ATOM 88 O ASN A 17 -6.171 3.828 3.394 1.00 0.00 O ATOM 89 CB ASN A 17 -5.630 3.629 0.469 1.00 0.00 C ATOM 90 CG ASN A 17 -5.619 5.108 0.843 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.771 5.552 1.612 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.558 5.875 0.289 1.00 0.00 N ATOM 0 H ASN A 17 -5.404 1.237 0.182 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.120 3.108 1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.043 3.484 -0.438 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.651 3.324 0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.591 6.873 0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.243 5.464 -0.345 1.00 0.00 H new ATOM 99 N CYS A 18 -6.466 1.610 3.333 1.00 0.00 N ATOM 100 CA CYS A 18 -7.209 1.599 4.599 1.00 0.00 C ATOM 101 C CYS A 18 -7.211 0.237 5.308 1.00 0.00 C ATOM 102 O CYS A 18 -7.301 0.202 6.533 1.00 0.00 O ATOM 103 CB CYS A 18 -8.641 2.121 4.437 1.00 0.00 C ATOM 104 SG CYS A 18 -9.804 1.020 3.599 1.00 0.00 S ATOM 0 H CYS A 18 -6.382 0.701 2.879 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.662 2.286 5.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.037 2.347 5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.602 3.061 3.887 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.396 0.801 2.384 1.00 0.00 H new ATOM 109 N GLY A 19 -7.145 -0.874 4.561 1.00 0.00 N ATOM 110 CA GLY A 19 -7.142 -2.233 5.092 1.00 0.00 C ATOM 111 C GLY A 19 -8.448 -2.958 4.785 1.00 0.00 C ATOM 112 O GLY A 19 -8.420 -4.135 4.429 1.00 0.00 O ATOM 0 H GLY A 19 -7.091 -0.845 3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.307 -2.789 4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.987 -2.203 6.170 1.00 0.00 H new ATOM 116 N LYS A 20 -9.588 -2.269 4.932 1.00 0.00 N ATOM 117 CA LYS A 20 -10.903 -2.877 4.772 1.00 0.00 C ATOM 118 C LYS A 20 -11.073 -3.465 3.368 1.00 0.00 C ATOM 119 O LYS A 20 -10.601 -2.906 2.377 1.00 0.00 O ATOM 120 CB LYS A 20 -12.023 -1.897 5.147 1.00 0.00 C ATOM 121 CG LYS A 20 -12.427 -2.030 6.624 1.00 0.00 C ATOM 122 CD LYS A 20 -11.294 -1.723 7.615 1.00 0.00 C ATOM 123 CE LYS A 20 -11.722 -1.984 9.067 1.00 0.00 C ATOM 124 NZ LYS A 20 -12.802 -1.082 9.504 1.00 0.00 N ATOM 0 H LYS A 20 -9.618 -1.276 5.165 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.979 -3.711 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.694 -0.877 4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.892 -2.079 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.261 -1.357 6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.785 -3.044 6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.425 -2.337 7.376 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.989 -0.682 7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.053 -3.018 9.165 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.861 -1.861 9.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.998 -1.239 10.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.510 -0.095 9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.661 -1.275 8.951 1.00 0.00 H new ATOM 138 N GLU A 21 -11.746 -4.619 3.322 1.00 0.00 N ATOM 139 CA GLU A 21 -11.941 -5.441 2.143 1.00 0.00 C ATOM 140 C GLU A 21 -13.017 -4.916 1.191 1.00 0.00 C ATOM 141 O GLU A 21 -13.635 -3.878 1.433 1.00 0.00 O ATOM 142 CB GLU A 21 -12.249 -6.871 2.618 1.00 0.00 C ATOM 143 CG GLU A 21 -11.119 -7.454 3.484 1.00 0.00 C ATOM 144 CD GLU A 21 -11.388 -8.915 3.824 1.00 0.00 C ATOM 145 OE1 GLU A 21 -11.453 -9.718 2.865 1.00 0.00 O ATOM 146 OE2 GLU A 21 -11.523 -9.207 5.032 1.00 0.00 O ATOM 0 H GLU A 21 -12.188 -5.017 4.151 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.027 -5.417 1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.178 -6.870 3.189 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.408 -7.513 1.752 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.170 -7.369 2.955 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.025 -6.875 4.403 1.00 0.00 H new ATOM 153 N GLY A 22 -13.215 -5.647 0.086 1.00 0.00 N ATOM 154 CA GLY A 22 -14.229 -5.379 -0.923 1.00 0.00 C ATOM 155 C GLY A 22 -13.736 -4.393 -1.981 1.00 0.00 C ATOM 156 O GLY A 22 -13.902 -4.631 -3.178 1.00 0.00 O ATOM 0 H GLY A 22 -12.650 -6.468 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -14.517 -6.313 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.122 -4.979 -0.443 1.00 0.00 H new ATOM 160 N HIS A 23 -13.137 -3.287 -1.529 1.00 0.00 N ATOM 161 CA HIS A 23 -12.694 -2.179 -2.359 1.00 0.00 C ATOM 162 C HIS A 23 -11.168 -2.041 -2.330 1.00 0.00 C ATOM 163 O HIS A 23 -10.514 -2.622 -1.465 1.00 0.00 O ATOM 164 CB HIS A 23 -13.392 -0.912 -1.861 1.00 0.00 C ATOM 165 CG HIS A 23 -12.910 -0.480 -0.504 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.447 -0.951 0.684 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.893 0.363 -0.139 1.00 0.00 C ATOM 168 CE1 HIS A 23 -12.754 -0.377 1.683 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.794 0.442 1.244 1.00 0.00 N ATOM 0 H HIS A 23 -12.944 -3.140 -0.538 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.961 -2.356 -3.401 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.225 -0.106 -2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.467 -1.086 -1.822 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.256 0.893 -0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.952 -0.559 2.729 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.140 0.997 1.796 1.00 0.00 H new ATOM 177 N THR A 24 -10.608 -1.265 -3.266 1.00 0.00 N ATOM 178 CA THR A 24 -9.166 -1.071 -3.426 1.00 0.00 C ATOM 179 C THR A 24 -8.765 0.391 -3.212 1.00 0.00 C ATOM 180 O THR A 24 -9.587 1.230 -2.848 1.00 0.00 O ATOM 181 CB THR A 24 -8.729 -1.578 -4.809 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.387 -0.854 -5.828 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.021 -3.065 -4.950 1.00 0.00 C ATOM 0 H THR A 24 -11.160 -0.744 -3.948 1.00 0.00 H new ATOM 0 HA THR A 24 -8.650 -1.650 -2.660 1.00 0.00 H new ATOM 0 HB THR A 24 -7.654 -1.425 -4.907 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.098 -1.186 -6.704 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.705 -3.406 -5.936 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.477 -3.617 -4.183 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.091 -3.239 -4.832 1.00 0.00 H new ATOM 191 N ALA A 25 -7.477 0.678 -3.430 1.00 0.00 N ATOM 192 CA ALA A 25 -6.838 1.969 -3.226 1.00 0.00 C ATOM 193 C ALA A 25 -7.532 3.112 -3.980 1.00 0.00 C ATOM 194 O ALA A 25 -7.727 4.185 -3.408 1.00 0.00 O ATOM 195 CB ALA A 25 -5.369 1.837 -3.634 1.00 0.00 C ATOM 0 H ALA A 25 -6.823 -0.026 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.919 2.238 -2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.864 2.793 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.887 1.077 -3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.307 1.548 -4.683 1.00 0.00 H new ATOM 201 N ARG A 26 -7.916 2.892 -5.246 1.00 0.00 N ATOM 202 CA ARG A 26 -8.653 3.880 -6.022 1.00 0.00 C ATOM 203 C ARG A 26 -10.036 4.149 -5.425 1.00 0.00 C ATOM 204 O ARG A 26 -10.437 5.305 -5.309 1.00 0.00 O ATOM 205 CB ARG A 26 -8.717 3.484 -7.507 1.00 0.00 C ATOM 206 CG ARG A 26 -9.304 2.097 -7.801 1.00 0.00 C ATOM 207 CD ARG A 26 -9.709 1.947 -9.271 1.00 0.00 C ATOM 208 NE ARG A 26 -8.605 2.243 -10.192 1.00 0.00 N ATOM 209 CZ ARG A 26 -8.720 2.454 -11.515 1.00 0.00 C ATOM 210 NH1 ARG A 26 -9.894 2.316 -12.147 1.00 0.00 N ATOM 211 NH2 ARG A 26 -7.638 2.807 -12.219 1.00 0.00 N ATOM 0 H ARG A 26 -7.722 2.027 -5.751 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.108 4.823 -5.969 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.310 4.229 -8.038 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.709 3.526 -7.919 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.571 1.331 -7.547 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.174 1.929 -7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.061 0.930 -9.446 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.544 2.614 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.668 2.293 -9.793 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.726 2.045 -11.623 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.955 2.482 -13.152 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.738 2.913 -11.751 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.714 2.970 -13.223 1.00 0.00 H new ATOM 225 N ASN A 27 -10.749 3.090 -5.030 1.00 0.00 N ATOM 226 CA ASN A 27 -12.115 3.156 -4.529 1.00 0.00 C ATOM 227 C ASN A 27 -12.199 3.736 -3.114 1.00 0.00 C ATOM 228 O ASN A 27 -13.236 4.273 -2.732 1.00 0.00 O ATOM 229 CB ASN A 27 -12.711 1.747 -4.506 1.00 0.00 C ATOM 230 CG ASN A 27 -12.896 1.137 -5.890 1.00 0.00 C ATOM 231 OD1 ASN A 27 -13.875 1.426 -6.570 1.00 0.00 O ATOM 232 ND2 ASN A 27 -11.975 0.263 -6.302 1.00 0.00 N ATOM 0 H ASN A 27 -10.377 2.140 -5.053 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.669 3.816 -5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.064 1.098 -3.916 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.676 1.779 -4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.072 -0.190 -7.211 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.174 0.048 -5.708 1.00 0.00 H new ATOM 239 N CYS A 28 -11.117 3.597 -2.340 1.00 0.00 N ATOM 240 CA CYS A 28 -11.005 3.958 -0.935 1.00 0.00 C ATOM 241 C CYS A 28 -11.583 5.315 -0.524 1.00 0.00 C ATOM 242 O CYS A 28 -12.145 5.410 0.565 1.00 0.00 O ATOM 243 CB CYS A 28 -9.538 3.886 -0.511 1.00 0.00 C ATOM 244 SG CYS A 28 -9.323 3.845 1.283 1.00 0.00 S ATOM 0 H CYS A 28 -10.249 3.206 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.628 3.229 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.083 2.996 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.006 4.747 -0.916 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.616 2.659 1.728 1.00 0.00 H new ATOM 249 N ARG A 29 -11.399 6.355 -1.348 1.00 0.00 N ATOM 250 CA ARG A 29 -11.785 7.727 -1.051 1.00 0.00 C ATOM 251 C ARG A 29 -11.308 8.134 0.350 1.00 0.00 C ATOM 252 O ARG A 29 -12.089 8.563 1.196 1.00 0.00 O ATOM 253 CB ARG A 29 -13.287 7.880 -1.263 1.00 0.00 C ATOM 254 CG ARG A 29 -13.667 7.862 -2.747 1.00 0.00 C ATOM 255 CD ARG A 29 -15.173 8.093 -2.903 1.00 0.00 C ATOM 256 NE ARG A 29 -15.577 7.939 -4.304 1.00 0.00 N ATOM 257 CZ ARG A 29 -16.767 8.272 -4.827 1.00 0.00 C ATOM 258 NH1 ARG A 29 -17.718 8.835 -4.067 1.00 0.00 N ATOM 259 NH2 ARG A 29 -17.002 8.033 -6.123 1.00 0.00 N ATOM 0 H ARG A 29 -10.964 6.254 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.294 8.419 -1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.809 7.075 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.622 8.816 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.115 8.634 -3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.389 6.906 -3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.721 7.385 -2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.431 9.092 -2.552 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.888 7.541 -4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.541 9.015 -3.079 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.618 9.083 -4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.280 7.602 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.903 8.282 -6.532 1.00 0.00 H new ATOM 273 N ALA A 30 -9.998 7.981 0.567 1.00 0.00 N ATOM 274 CA ALA A 30 -9.265 8.372 1.763 1.00 0.00 C ATOM 275 C ALA A 30 -7.941 8.977 1.284 1.00 0.00 C ATOM 276 O ALA A 30 -7.513 8.650 0.174 1.00 0.00 O ATOM 277 CB ALA A 30 -9.028 7.130 2.640 1.00 0.00 C ATOM 0 H ALA A 30 -9.390 7.555 -0.132 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.813 9.097 2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.479 7.417 3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.987 6.697 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.449 6.395 2.081 1.00 0.00 H new ATOM 283 N PRO A 31 -7.278 9.845 2.071 1.00 0.00 N ATOM 284 CA PRO A 31 -5.984 10.405 1.704 1.00 0.00 C ATOM 285 C PRO A 31 -5.008 9.268 1.400 1.00 0.00 C ATOM 286 O PRO A 31 -4.817 8.378 2.227 1.00 0.00 O ATOM 287 CB PRO A 31 -5.543 11.270 2.890 1.00 0.00 C ATOM 288 CG PRO A 31 -6.357 10.724 4.063 1.00 0.00 C ATOM 289 CD PRO A 31 -7.663 10.293 3.398 1.00 0.00 C ATOM 0 HA PRO A 31 -6.025 11.019 0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.472 11.183 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.752 12.325 2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.855 9.887 4.549 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.524 11.483 4.828 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.147 9.494 3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.371 11.120 3.346 1.00 0.00 H new ATOM 297 N ARG A 32 -4.399 9.307 0.209 1.00 0.00 N ATOM 298 CA ARG A 32 -3.538 8.245 -0.285 1.00 0.00 C ATOM 299 C ARG A 32 -2.089 8.474 0.146 1.00 0.00 C ATOM 300 O ARG A 32 -1.730 9.550 0.623 1.00 0.00 O ATOM 301 CB ARG A 32 -3.673 8.131 -1.811 1.00 0.00 C ATOM 302 CG ARG A 32 -5.122 7.837 -2.231 1.00 0.00 C ATOM 303 CD ARG A 32 -5.196 7.486 -3.718 1.00 0.00 C ATOM 304 NE ARG A 32 -6.561 7.152 -4.157 1.00 0.00 N ATOM 305 CZ ARG A 32 -7.507 8.050 -4.490 1.00 0.00 C ATOM 306 NH1 ARG A 32 -7.317 9.355 -4.256 1.00 0.00 N ATOM 307 NH2 ARG A 32 -8.645 7.651 -5.076 1.00 0.00 N ATOM 0 H ARG A 32 -4.496 10.088 -0.440 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.853 7.297 0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.340 9.059 -2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.020 7.339 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.517 7.012 -1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.748 8.705 -2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.826 8.327 -4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.537 6.642 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.809 6.164 -4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.451 9.675 -3.823 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.039 10.029 -4.511 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.798 6.662 -5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.358 8.337 -5.326 1.00 0.00 H new ATOM 321 N LYS A 33 -1.260 7.438 -0.022 1.00 0.00 N ATOM 322 CA LYS A 33 0.117 7.425 0.432 1.00 0.00 C ATOM 323 C LYS A 33 1.039 7.978 -0.655 1.00 0.00 C ATOM 324 O LYS A 33 0.586 8.423 -1.710 1.00 0.00 O ATOM 325 CB LYS A 33 0.505 5.974 0.768 1.00 0.00 C ATOM 326 CG LYS A 33 -0.475 5.218 1.680 1.00 0.00 C ATOM 327 CD LYS A 33 -0.746 5.955 2.987 1.00 0.00 C ATOM 328 CE LYS A 33 -1.623 5.103 3.911 1.00 0.00 C ATOM 329 NZ LYS A 33 -2.010 5.843 5.126 1.00 0.00 N ATOM 0 H LYS A 33 -1.541 6.575 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 33 0.221 8.053 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.607 5.419 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.485 5.980 1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.416 5.067 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.071 4.230 1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.197 6.187 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.240 6.904 2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.519 4.788 3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.085 4.198 4.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.603 5.236 5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.156 6.122 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.545 6.694 4.859 1.00 0.00 H new ATOM 343 N LYS A 34 2.345 7.943 -0.377 1.00 0.00 N ATOM 344 CA LYS A 34 3.418 8.306 -1.293 1.00 0.00 C ATOM 345 C LYS A 34 4.510 7.240 -1.179 1.00 0.00 C ATOM 346 O LYS A 34 4.940 6.685 -2.189 1.00 0.00 O ATOM 347 CB LYS A 34 3.965 9.710 -0.991 1.00 0.00 C ATOM 348 CG LYS A 34 3.004 10.836 -1.405 1.00 0.00 C ATOM 349 CD LYS A 34 2.097 11.306 -0.258 1.00 0.00 C ATOM 350 CE LYS A 34 0.988 12.240 -0.761 1.00 0.00 C ATOM 351 NZ LYS A 34 1.524 13.467 -1.376 1.00 0.00 N ATOM 0 H LYS A 34 2.694 7.647 0.535 1.00 0.00 H new ATOM 0 HA LYS A 34 3.040 8.343 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.171 9.791 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.914 9.842 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.583 11.683 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.384 10.491 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.650 10.441 0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.696 11.822 0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.373 11.711 -1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.337 12.508 0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.738 14.096 -1.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.144 13.953 -0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.068 13.220 -2.227 1.00 0.00 H new ATOM 365 N GLY A 35 4.929 6.938 0.057 1.00 0.00 N ATOM 366 CA GLY A 35 5.895 5.894 0.357 1.00 0.00 C ATOM 367 C GLY A 35 5.332 4.489 0.122 1.00 0.00 C ATOM 368 O GLY A 35 4.222 4.324 -0.386 1.00 0.00 O ATOM 0 H GLY A 35 4.594 7.427 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.781 6.035 -0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.213 5.985 1.395 1.00 0.00 H new ATOM 372 N CYS A 36 6.117 3.473 0.500 1.00 0.00 N ATOM 373 CA CYS A 36 5.810 2.070 0.263 1.00 0.00 C ATOM 374 C CYS A 36 4.563 1.630 1.027 1.00 0.00 C ATOM 375 O CYS A 36 4.501 1.781 2.243 1.00 0.00 O ATOM 376 CB CYS A 36 7.015 1.219 0.664 1.00 0.00 C ATOM 377 SG CYS A 36 6.951 -0.496 0.122 1.00 0.00 S ATOM 0 H CYS A 36 7.001 3.614 0.989 1.00 0.00 H new ATOM 0 HA CYS A 36 5.601 1.933 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.916 1.679 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.108 1.238 1.750 1.00 0.00 H new ATOM 0 HG CYS A 36 7.525 -1.253 1.009 1.00 0.00 H new ATOM 382 N TRP A 37 3.579 1.068 0.318 1.00 0.00 N ATOM 383 CA TRP A 37 2.330 0.593 0.863 1.00 0.00 C ATOM 384 C TRP A 37 2.549 -0.631 1.756 1.00 0.00 C ATOM 385 O TRP A 37 2.092 -0.652 2.897 1.00 0.00 O ATOM 386 CB TRP A 37 1.445 0.233 -0.337 1.00 0.00 C ATOM 387 CG TRP A 37 0.550 1.261 -0.952 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.207 2.452 -0.425 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.146 1.185 -2.230 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.699 3.093 -1.243 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.965 2.341 -2.368 1.00 0.00 C ATOM 392 CE3 TRP A 37 -0.185 0.243 -3.278 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.814 2.531 -3.467 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.998 0.447 -4.407 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.830 1.574 -4.494 1.00 0.00 C ATOM 0 H TRP A 37 3.646 0.932 -0.691 1.00 0.00 H new ATOM 0 HA TRP A 37 1.863 1.356 1.487 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.103 -0.134 -1.124 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.815 -0.603 -0.033 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.587 2.848 0.505 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.117 4.002 -1.043 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.419 -0.650 -3.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.448 3.403 -3.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.982 -0.270 -5.214 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.479 1.704 -5.347 1.00 0.00 H new ATOM 406 N LYS A 38 3.228 -1.654 1.225 1.00 0.00 N ATOM 407 CA LYS A 38 3.423 -2.932 1.896 1.00 0.00 C ATOM 408 C LYS A 38 4.303 -2.797 3.141 1.00 0.00 C ATOM 409 O LYS A 38 3.821 -2.961 4.260 1.00 0.00 O ATOM 410 CB LYS A 38 3.987 -3.952 0.890 1.00 0.00 C ATOM 411 CG LYS A 38 2.850 -4.594 0.089 1.00 0.00 C ATOM 412 CD LYS A 38 3.394 -5.656 -0.878 1.00 0.00 C ATOM 413 CE LYS A 38 2.285 -6.294 -1.726 1.00 0.00 C ATOM 414 NZ LYS A 38 1.343 -7.085 -0.913 1.00 0.00 N ATOM 0 H LYS A 38 3.662 -1.611 0.303 1.00 0.00 H new ATOM 0 HA LYS A 38 2.459 -3.294 2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.684 -3.458 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.548 -4.722 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.132 -5.050 0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.315 -3.827 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.134 -5.200 -1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.907 -6.433 -0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.738 -5.512 -2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.734 -6.935 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.653 -7.551 -1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.867 -7.806 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.843 -6.457 -0.251 1.00 0.00 H new ATOM 428 N CYS A 39 5.596 -2.527 2.942 1.00 0.00 N ATOM 429 CA CYS A 39 6.580 -2.476 4.027 1.00 0.00 C ATOM 430 C CYS A 39 6.505 -1.181 4.843 1.00 0.00 C ATOM 431 O CYS A 39 6.822 -1.215 6.030 1.00 0.00 O ATOM 432 CB CYS A 39 8.003 -2.834 3.586 1.00 0.00 C ATOM 433 SG CYS A 39 8.298 -3.276 1.859 1.00 0.00 S ATOM 0 H CYS A 39 5.991 -2.337 2.021 1.00 0.00 H new ATOM 0 HA CYS A 39 6.292 -3.273 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.645 -1.985 3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.338 -3.669 4.202 1.00 0.00 H new ATOM 0 HG CYS A 39 9.167 -2.457 1.344 1.00 0.00 H new ATOM 438 N GLY A 40 6.103 -0.054 4.237 1.00 0.00 N ATOM 439 CA GLY A 40 5.891 1.196 4.961 1.00 0.00 C ATOM 440 C GLY A 40 6.912 2.275 4.609 1.00 0.00 C ATOM 441 O GLY A 40 6.535 3.433 4.446 1.00 0.00 O ATOM 0 H GLY A 40 5.918 0.011 3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.890 1.568 4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.934 1.000 6.032 1.00 0.00 H new ATOM 445 N LYS A 41 8.197 1.905 4.513 1.00 0.00 N ATOM 446 CA LYS A 41 9.280 2.860 4.299 1.00 0.00 C ATOM 447 C LYS A 41 9.070 3.729 3.062 1.00 0.00 C ATOM 448 O LYS A 41 8.633 3.254 2.017 1.00 0.00 O ATOM 449 CB LYS A 41 10.643 2.165 4.227 1.00 0.00 C ATOM 450 CG LYS A 41 11.055 1.584 5.583 1.00 0.00 C ATOM 451 CD LYS A 41 12.577 1.658 5.784 1.00 0.00 C ATOM 452 CE LYS A 41 13.379 0.699 4.898 1.00 0.00 C ATOM 453 NZ LYS A 41 13.288 -0.693 5.369 1.00 0.00 N ATOM 0 H LYS A 41 8.509 0.936 4.582 1.00 0.00 H new ATOM 0 HA LYS A 41 9.267 3.518 5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.606 1.367 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.397 2.877 3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.554 2.130 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.727 0.547 5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.908 2.678 5.588 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.804 1.445 6.828 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.012 0.760 3.873 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.424 1.009 4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.018 -1.266 4.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.433 -0.721 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.348 -1.076 5.141 1.00 0.00 H new ATOM 467 N GLU A 42 9.395 5.013 3.206 1.00 0.00 N ATOM 468 CA GLU A 42 9.204 6.030 2.188 1.00 0.00 C ATOM 469 C GLU A 42 10.470 6.216 1.352 1.00 0.00 C ATOM 470 O GLU A 42 11.421 5.441 1.457 1.00 0.00 O ATOM 471 CB GLU A 42 8.677 7.330 2.821 1.00 0.00 C ATOM 472 CG GLU A 42 9.672 8.062 3.735 1.00 0.00 C ATOM 473 CD GLU A 42 9.825 7.388 5.098 1.00 0.00 C ATOM 474 OE1 GLU A 42 10.705 6.506 5.203 1.00 0.00 O ATOM 475 OE2 GLU A 42 9.047 7.754 6.004 1.00 0.00 O ATOM 0 H GLU A 42 9.811 5.379 4.062 1.00 0.00 H new ATOM 0 HA GLU A 42 8.438 5.700 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.375 8.008 2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.782 7.098 3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.645 8.107 3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.340 9.090 3.878 1.00 0.00 H new ATOM 482 N GLY A 43 10.454 7.235 0.487 1.00 0.00 N ATOM 483 CA GLY A 43 11.519 7.498 -0.469 1.00 0.00 C ATOM 484 C GLY A 43 11.489 6.514 -1.645 1.00 0.00 C ATOM 485 O GLY A 43 12.378 6.553 -2.493 1.00 0.00 O ATOM 0 H GLY A 43 9.688 7.906 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.425 8.517 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.483 7.432 0.035 1.00 0.00 H new ATOM 489 N HIS A 44 10.475 5.638 -1.697 1.00 0.00 N ATOM 490 CA HIS A 44 10.285 4.626 -2.720 1.00 0.00 C ATOM 491 C HIS A 44 8.853 4.090 -2.598 1.00 0.00 C ATOM 492 O HIS A 44 8.320 4.025 -1.490 1.00 0.00 O ATOM 493 CB HIS A 44 11.327 3.505 -2.556 1.00 0.00 C ATOM 494 CG HIS A 44 11.217 2.719 -1.271 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.051 2.897 -0.174 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.373 1.703 -0.910 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.703 1.977 0.748 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.660 1.237 0.369 1.00 0.00 N ATOM 0 H HIS A 44 9.738 5.624 -0.992 1.00 0.00 H new ATOM 0 HA HIS A 44 10.425 5.051 -3.714 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.234 2.816 -3.396 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.323 3.944 -2.613 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.790 3.594 -0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.585 1.313 -1.538 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.214 1.853 1.692 1.00 0.00 H new ATOM 506 N GLN A 45 8.231 3.711 -3.720 1.00 0.00 N ATOM 507 CA GLN A 45 6.912 3.084 -3.732 1.00 0.00 C ATOM 508 C GLN A 45 7.074 1.577 -3.547 1.00 0.00 C ATOM 509 O GLN A 45 8.181 1.060 -3.627 1.00 0.00 O ATOM 510 CB GLN A 45 6.197 3.366 -5.060 1.00 0.00 C ATOM 511 CG GLN A 45 5.868 4.853 -5.235 1.00 0.00 C ATOM 512 CD GLN A 45 5.329 5.152 -6.632 1.00 0.00 C ATOM 513 OE1 GLN A 45 5.808 6.066 -7.299 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.335 4.386 -7.082 1.00 0.00 N ATOM 0 H GLN A 45 8.634 3.833 -4.649 1.00 0.00 H new ATOM 0 HA GLN A 45 6.313 3.496 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.825 3.035 -5.887 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.277 2.784 -5.106 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.132 5.153 -4.489 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.764 5.447 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.964 3.637 -6.498 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.945 4.549 -8.010 1.00 0.00 H new ATOM 523 N MET A 46 5.969 0.860 -3.330 1.00 0.00 N ATOM 524 CA MET A 46 5.950 -0.592 -3.241 1.00 0.00 C ATOM 525 C MET A 46 6.438 -1.206 -4.552 1.00 0.00 C ATOM 526 O MET A 46 7.226 -2.148 -4.527 1.00 0.00 O ATOM 527 CB MET A 46 4.563 -1.046 -2.776 1.00 0.00 C ATOM 528 CG MET A 46 4.379 -2.565 -2.764 1.00 0.00 C ATOM 529 SD MET A 46 4.010 -3.365 -4.352 1.00 0.00 S ATOM 530 CE MET A 46 2.338 -2.740 -4.664 1.00 0.00 C ATOM 0 H MET A 46 5.049 1.285 -3.210 1.00 0.00 H new ATOM 0 HA MET A 46 6.649 -0.958 -2.489 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.383 -0.660 -1.773 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.809 -0.604 -3.428 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.288 -3.013 -2.363 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.573 -2.803 -2.070 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.881 -3.310 -5.473 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.736 -2.845 -3.761 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.389 -1.688 -4.946 1.00 0.00 H new ATOM 540 N LYS A 47 6.000 -0.643 -5.681 1.00 0.00 N ATOM 541 CA LYS A 47 6.455 -1.021 -7.014 1.00 0.00 C ATOM 542 C LYS A 47 7.988 -1.006 -7.091 1.00 0.00 C ATOM 543 O LYS A 47 8.593 -1.928 -7.634 1.00 0.00 O ATOM 544 CB LYS A 47 5.883 -0.050 -8.057 1.00 0.00 C ATOM 545 CG LYS A 47 4.354 0.089 -8.031 1.00 0.00 C ATOM 546 CD LYS A 47 3.593 -1.233 -8.196 1.00 0.00 C ATOM 547 CE LYS A 47 3.890 -1.973 -9.507 1.00 0.00 C ATOM 548 NZ LYS A 47 3.513 -1.193 -10.701 1.00 0.00 N ATOM 0 H LYS A 47 5.305 0.103 -5.690 1.00 0.00 H new ATOM 0 HA LYS A 47 6.103 -2.032 -7.221 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.327 0.933 -7.900 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.188 -0.383 -9.049 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.059 0.548 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.050 0.770 -8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.839 -1.887 -7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.523 -1.032 -8.140 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.953 -2.209 -9.553 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.353 -2.921 -9.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.735 -1.740 -11.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.493 -0.990 -10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.044 -0.299 -10.714 1.00 0.00 H new ATOM 562 N ASP A 48 8.601 0.052 -6.546 1.00 0.00 N ATOM 563 CA ASP A 48 10.033 0.316 -6.590 1.00 0.00 C ATOM 564 C ASP A 48 10.808 -0.581 -5.622 1.00 0.00 C ATOM 565 O ASP A 48 11.868 -1.103 -5.958 1.00 0.00 O ATOM 566 CB ASP A 48 10.274 1.773 -6.168 1.00 0.00 C ATOM 567 CG ASP A 48 9.513 2.810 -6.986 1.00 0.00 C ATOM 568 OD1 ASP A 48 9.208 2.520 -8.164 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.246 3.885 -6.406 1.00 0.00 O ATOM 0 H ASP A 48 8.085 0.774 -6.043 1.00 0.00 H new ATOM 0 HA ASP A 48 10.379 0.120 -7.605 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.997 1.883 -5.120 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.341 1.986 -6.240 1.00 0.00 H new ATOM 574 N CYS A 49 10.265 -0.700 -4.407 1.00 0.00 N ATOM 575 CA CYS A 49 10.804 -1.366 -3.236 1.00 0.00 C ATOM 576 C CYS A 49 11.551 -2.679 -3.478 1.00 0.00 C ATOM 577 O CYS A 49 11.136 -3.507 -4.286 1.00 0.00 O ATOM 578 CB CYS A 49 9.686 -1.582 -2.217 1.00 0.00 C ATOM 579 SG CYS A 49 10.377 -1.809 -0.580 1.00 0.00 S ATOM 0 H CYS A 49 9.352 -0.291 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 49 11.573 -0.690 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.011 -0.726 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.095 -2.455 -2.494 1.00 0.00 H new ATOM 0 HG CYS A 49 10.509 -0.653 -0.000 1.00 0.00 H new ATOM 584 N THR A 50 12.640 -2.862 -2.717 1.00 0.00 N ATOM 585 CA THR A 50 13.463 -4.068 -2.680 1.00 0.00 C ATOM 586 C THR A 50 13.805 -4.442 -1.234 1.00 0.00 C ATOM 587 O THR A 50 14.931 -4.829 -0.928 1.00 0.00 O ATOM 588 CB THR A 50 14.724 -3.874 -3.531 1.00 0.00 C ATOM 589 OG1 THR A 50 15.519 -2.829 -3.009 1.00 0.00 O ATOM 590 CG2 THR A 50 14.338 -3.549 -4.970 1.00 0.00 C ATOM 0 H THR A 50 12.982 -2.138 -2.085 1.00 0.00 H new ATOM 0 HA THR A 50 12.898 -4.898 -3.106 1.00 0.00 H new ATOM 0 HB THR A 50 15.299 -4.800 -3.509 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.320 -2.720 -3.563 1.00 0.00 H new ATOM 0 HG21 THR A 50 15.240 -3.413 -5.567 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.750 -4.369 -5.383 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.748 -2.633 -4.990 1.00 0.00 H new ATOM 598 N GLU A 51 12.812 -4.314 -0.351 1.00 0.00 N ATOM 599 CA GLU A 51 12.881 -4.717 1.048 1.00 0.00 C ATOM 600 C GLU A 51 12.583 -6.220 1.079 1.00 0.00 C ATOM 601 O GLU A 51 13.501 -7.037 1.083 1.00 0.00 O ATOM 602 CB GLU A 51 11.857 -3.916 1.869 1.00 0.00 C ATOM 603 CG GLU A 51 12.298 -2.485 2.189 1.00 0.00 C ATOM 604 CD GLU A 51 11.240 -1.756 3.004 1.00 0.00 C ATOM 605 OE1 GLU A 51 11.179 -2.009 4.226 1.00 0.00 O ATOM 606 OE2 GLU A 51 10.484 -0.971 2.393 1.00 0.00 O ATOM 0 H GLU A 51 11.909 -3.913 -0.603 1.00 0.00 H new ATOM 0 HA GLU A 51 13.860 -4.519 1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.915 -3.881 1.322 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.663 -4.443 2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.237 -2.505 2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.485 -1.943 1.262 1.00 0.00 H new