USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -157:sc= 0.851 USER MOD Set 1.2: A 9 CYS SG : rot 58:sc= -0.753 USER MOD Set 1.3: A 43 CYS SG : rot 180:sc= 1.38 USER MOD Set 1.4: A 44 CYS SG : rot 7:sc= 0.844 USER MOD Single : A 8 SER OG : rot 71:sc= -0.343 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 TYR OH : rot -154:sc= 0.192 USER MOD Single : A 21 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.0053) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -150:sc= -0.24 (180deg=-0.866) USER MOD Single : A 50 SER OG : rot 111:sc= 0.0669 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.546 6.305 7.334 1.00 0.00 N ATOM 92 CA CYS A 6 1.367 6.569 6.159 1.00 0.00 C ATOM 93 C CYS A 6 1.110 5.550 5.060 1.00 0.00 C ATOM 94 O CYS A 6 1.661 4.451 5.077 1.00 0.00 O ATOM 95 CB CYS A 6 2.848 6.565 6.539 1.00 0.00 C ATOM 96 SG CYS A 6 3.676 8.154 6.294 1.00 0.00 S ATOM 0 HA CYS A 6 1.095 7.553 5.777 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.943 6.275 7.585 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.361 5.805 5.950 1.00 0.00 H new ATOM 0 HG CYS A 6 4.956 7.962 6.173 1.00 0.00 H new ATOM 101 N LEU A 7 0.283 5.937 4.099 1.00 0.00 N ATOM 102 CA LEU A 7 -0.023 5.095 2.956 1.00 0.00 C ATOM 103 C LEU A 7 0.033 5.931 1.685 1.00 0.00 C ATOM 104 O LEU A 7 -0.879 5.896 0.863 1.00 0.00 O ATOM 105 CB LEU A 7 -1.413 4.475 3.092 1.00 0.00 C ATOM 106 CG LEU A 7 -1.680 3.632 4.346 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.454 2.840 4.778 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.161 4.523 5.475 1.00 0.00 C ATOM 0 H LEU A 7 -0.192 6.840 4.091 1.00 0.00 H new ATOM 0 HA LEU A 7 0.712 4.292 2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.147 5.280 3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.591 3.848 2.218 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.457 2.909 4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.692 2.259 5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.154 2.167 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.363 3.526 5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.348 3.917 6.362 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.399 5.269 5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.082 5.024 5.176 1.00 0.00 H new ATOM 120 N SER A 8 1.085 6.725 1.565 1.00 0.00 N ATOM 121 CA SER A 8 1.263 7.594 0.409 1.00 0.00 C ATOM 122 C SER A 8 2.565 8.380 0.515 1.00 0.00 C ATOM 123 O SER A 8 3.446 8.264 -0.338 1.00 0.00 O ATOM 124 CB SER A 8 0.082 8.558 0.283 1.00 0.00 C ATOM 125 OG SER A 8 -0.933 8.018 -0.544 1.00 0.00 O ATOM 0 H SER A 8 1.832 6.787 2.256 1.00 0.00 H new ATOM 0 HA SER A 8 1.309 6.967 -0.482 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.325 8.770 1.272 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.426 9.506 -0.130 1.00 0.00 H new ATOM 0 HG SER A 8 -1.371 7.273 -0.081 1.00 0.00 H new ATOM 131 N CYS A 9 2.680 9.180 1.571 1.00 0.00 N ATOM 132 CA CYS A 9 3.875 9.984 1.800 1.00 0.00 C ATOM 133 C CYS A 9 4.082 10.998 0.679 1.00 0.00 C ATOM 134 O CYS A 9 5.196 11.472 0.458 1.00 0.00 O ATOM 135 CB CYS A 9 5.106 9.084 1.921 1.00 0.00 C ATOM 136 SG CYS A 9 5.969 9.221 3.503 1.00 0.00 S ATOM 0 H CYS A 9 1.958 9.288 2.283 1.00 0.00 H new ATOM 0 HA CYS A 9 3.736 10.530 2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.801 8.048 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.801 9.328 1.118 1.00 0.00 H new ATOM 0 HG CYS A 9 5.149 8.936 4.471 1.00 0.00 H new ATOM 141 N GLY A 10 3.004 11.333 -0.023 1.00 0.00 N ATOM 142 CA GLY A 10 3.097 12.295 -1.105 1.00 0.00 C ATOM 143 C GLY A 10 2.436 11.809 -2.377 1.00 0.00 C ATOM 144 O GLY A 10 2.044 12.610 -3.227 1.00 0.00 O ATOM 0 H GLY A 10 2.070 10.956 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.633 13.231 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.147 12.510 -1.305 1.00 0.00 H new ATOM 148 N LYS A 11 2.318 10.494 -2.516 1.00 0.00 N ATOM 149 CA LYS A 11 1.711 9.905 -3.701 1.00 0.00 C ATOM 150 C LYS A 11 0.533 9.007 -3.325 1.00 0.00 C ATOM 151 O LYS A 11 0.661 8.135 -2.464 1.00 0.00 O ATOM 152 CB LYS A 11 2.754 9.098 -4.476 1.00 0.00 C ATOM 153 CG LYS A 11 3.276 9.809 -5.709 1.00 0.00 C ATOM 154 CD LYS A 11 4.088 11.032 -5.324 1.00 0.00 C ATOM 155 CE LYS A 11 3.809 12.206 -6.249 1.00 0.00 C ATOM 156 NZ LYS A 11 4.443 13.461 -5.758 1.00 0.00 N ATOM 0 H LYS A 11 2.635 9.816 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 11 1.338 10.713 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.591 8.872 -3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.316 8.145 -4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.893 9.127 -6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.441 10.106 -6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.856 11.315 -4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.150 10.788 -5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.181 11.978 -7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.732 12.353 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.230 14.238 -6.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.070 13.693 -4.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.473 13.330 -5.700 1.00 0.00 H new ATOM 170 N PRO A 12 -0.633 9.199 -3.968 1.00 0.00 N ATOM 171 CA PRO A 12 -1.824 8.391 -3.694 1.00 0.00 C ATOM 172 C PRO A 12 -1.575 6.906 -3.927 1.00 0.00 C ATOM 173 O PRO A 12 -1.107 6.505 -4.993 1.00 0.00 O ATOM 174 CB PRO A 12 -2.861 8.916 -4.691 1.00 0.00 C ATOM 175 CG PRO A 12 -2.378 10.270 -5.080 1.00 0.00 C ATOM 176 CD PRO A 12 -0.880 10.209 -5.012 1.00 0.00 C ATOM 0 HA PRO A 12 -2.138 8.475 -2.654 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.939 8.261 -5.559 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.852 8.966 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.713 10.530 -6.084 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.769 11.032 -4.406 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.445 9.916 -5.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.449 11.175 -4.748 1.00 0.00 H new ATOM 184 N VAL A 13 -1.895 6.091 -2.929 1.00 0.00 N ATOM 185 CA VAL A 13 -1.709 4.649 -3.035 1.00 0.00 C ATOM 186 C VAL A 13 -3.038 3.922 -3.285 1.00 0.00 C ATOM 187 O VAL A 13 -3.059 2.709 -3.486 1.00 0.00 O ATOM 188 CB VAL A 13 -1.023 4.078 -1.771 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.180 4.931 -1.392 1.00 0.00 C ATOM 190 CG2 VAL A 13 -1.994 3.983 -0.602 1.00 0.00 C ATOM 0 H VAL A 13 -2.284 6.403 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.060 4.476 -3.893 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.684 3.068 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.653 4.518 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.896 4.936 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.147 5.951 -1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.477 3.578 0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.378 4.976 -0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.823 3.327 -0.870 1.00 0.00 H new ATOM 200 N SER A 14 -4.143 4.671 -3.280 1.00 0.00 N ATOM 201 CA SER A 14 -5.462 4.089 -3.500 1.00 0.00 C ATOM 202 C SER A 14 -5.574 3.479 -4.894 1.00 0.00 C ATOM 203 O SER A 14 -5.591 2.259 -5.049 1.00 0.00 O ATOM 204 CB SER A 14 -6.544 5.152 -3.311 1.00 0.00 C ATOM 205 OG SER A 14 -6.461 5.746 -2.028 1.00 0.00 O ATOM 0 H SER A 14 -4.147 5.679 -3.126 1.00 0.00 H new ATOM 0 HA SER A 14 -5.603 3.294 -2.768 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.440 5.920 -4.077 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.527 4.701 -3.443 1.00 0.00 H new ATOM 0 HG SER A 14 -7.163 6.423 -1.935 1.00 0.00 H new ATOM 211 N ALA A 15 -5.656 4.335 -5.907 1.00 0.00 N ATOM 212 CA ALA A 15 -5.783 3.879 -7.287 1.00 0.00 C ATOM 213 C ALA A 15 -4.766 2.788 -7.613 1.00 0.00 C ATOM 214 O ALA A 15 -4.986 1.972 -8.508 1.00 0.00 O ATOM 215 CB ALA A 15 -5.623 5.051 -8.243 1.00 0.00 C ATOM 0 H ALA A 15 -5.637 5.349 -5.798 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.778 3.452 -7.407 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.720 4.699 -9.270 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.394 5.794 -8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.640 5.502 -8.105 1.00 0.00 H new ATOM 221 N TYR A 16 -3.656 2.775 -6.883 1.00 0.00 N ATOM 222 CA TYR A 16 -2.603 1.800 -7.117 1.00 0.00 C ATOM 223 C TYR A 16 -2.852 0.507 -6.346 1.00 0.00 C ATOM 224 O TYR A 16 -2.391 -0.563 -6.748 1.00 0.00 O ATOM 225 CB TYR A 16 -1.255 2.397 -6.726 1.00 0.00 C ATOM 226 CG TYR A 16 -0.608 3.192 -7.839 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.070 2.555 -8.871 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.687 4.579 -7.863 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.660 3.278 -9.890 1.00 0.00 C ATOM 230 CE2 TYR A 16 -0.101 5.309 -8.880 1.00 0.00 C ATOM 231 CZ TYR A 16 0.571 4.654 -9.890 1.00 0.00 C ATOM 232 OH TYR A 16 1.157 5.378 -10.904 1.00 0.00 O ATOM 0 H TYR A 16 -3.464 3.430 -6.125 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.599 1.553 -8.179 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.389 3.043 -5.858 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.583 1.593 -6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.137 1.477 -8.877 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.215 5.095 -7.074 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.188 2.768 -10.682 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.169 6.387 -8.883 1.00 0.00 H new ATOM 0 HH TYR A 16 1.001 6.334 -10.756 1.00 0.00 H new ATOM 242 N PHE A 17 -3.584 0.603 -5.238 1.00 0.00 N ATOM 243 CA PHE A 17 -3.898 -0.577 -4.433 1.00 0.00 C ATOM 244 C PHE A 17 -4.429 -1.703 -5.315 1.00 0.00 C ATOM 245 O PHE A 17 -4.253 -2.881 -5.007 1.00 0.00 O ATOM 246 CB PHE A 17 -4.919 -0.235 -3.341 1.00 0.00 C ATOM 247 CG PHE A 17 -4.310 0.194 -2.029 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.966 0.536 -1.932 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.090 0.246 -0.885 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.420 0.920 -0.722 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.549 0.633 0.326 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.212 0.972 0.407 1.00 0.00 C ATOM 0 H PHE A 17 -3.968 1.477 -4.879 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.978 -0.913 -3.954 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.568 0.562 -3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.551 -1.106 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.341 0.501 -2.812 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.135 -0.020 -0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.373 1.179 -0.660 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.171 0.670 1.208 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.788 1.277 1.352 1.00 0.00 H new ATOM 262 N ASN A 18 -5.055 -1.331 -6.428 1.00 0.00 N ATOM 263 CA ASN A 18 -5.569 -2.314 -7.375 1.00 0.00 C ATOM 264 C ASN A 18 -4.420 -3.131 -7.951 1.00 0.00 C ATOM 265 O ASN A 18 -4.554 -4.329 -8.198 1.00 0.00 O ATOM 266 CB ASN A 18 -6.340 -1.621 -8.500 1.00 0.00 C ATOM 267 CG ASN A 18 -7.644 -1.016 -8.022 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.654 -0.125 -7.173 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.756 -1.499 -8.567 1.00 0.00 N ATOM 0 H ASN A 18 -5.218 -0.360 -6.695 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.251 -2.982 -6.850 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.718 -0.839 -8.934 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.546 -2.341 -9.292 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.664 -1.130 -8.284 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.701 -2.238 -9.268 1.00 0.00 H new ATOM 276 N GLU A 19 -3.280 -2.471 -8.145 1.00 0.00 N ATOM 277 CA GLU A 19 -2.087 -3.132 -8.655 1.00 0.00 C ATOM 278 C GLU A 19 -1.644 -4.227 -7.697 1.00 0.00 C ATOM 279 O GLU A 19 -1.530 -5.393 -8.075 1.00 0.00 O ATOM 280 CB GLU A 19 -0.960 -2.113 -8.841 1.00 0.00 C ATOM 281 CG GLU A 19 0.088 -2.536 -9.858 1.00 0.00 C ATOM 282 CD GLU A 19 1.497 -2.192 -9.420 1.00 0.00 C ATOM 283 OE1 GLU A 19 1.654 -1.242 -8.624 1.00 0.00 O ATOM 284 OE2 GLU A 19 2.442 -2.868 -9.875 1.00 0.00 O ATOM 0 H GLU A 19 -3.160 -1.476 -7.955 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.321 -3.581 -9.620 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.391 -1.161 -9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.473 -1.944 -7.880 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.015 -3.611 -10.024 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.120 -2.052 -10.812 1.00 0.00 H new ATOM 291 N TYR A 20 -1.417 -3.843 -6.447 1.00 0.00 N ATOM 292 CA TYR A 20 -1.020 -4.793 -5.415 1.00 0.00 C ATOM 293 C TYR A 20 -1.982 -5.974 -5.382 1.00 0.00 C ATOM 294 O TYR A 20 -1.565 -7.132 -5.371 1.00 0.00 O ATOM 295 CB TYR A 20 -0.993 -4.105 -4.048 1.00 0.00 C ATOM 296 CG TYR A 20 -0.796 -5.050 -2.884 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.872 -5.732 -2.329 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.463 -5.254 -2.335 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.697 -6.593 -1.262 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.646 -6.112 -1.267 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.437 -6.781 -0.736 1.00 0.00 C ATOM 302 OH TYR A 20 -0.259 -7.639 0.326 1.00 0.00 O ATOM 0 H TYR A 20 -1.501 -2.879 -6.123 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.021 -5.161 -5.648 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.192 -3.366 -4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.928 -3.563 -3.908 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.861 -5.587 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.314 -4.733 -2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.544 -7.116 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.632 -6.258 -0.850 1.00 0.00 H new ATOM 0 HH TYR A 20 0.534 -7.370 0.835 1.00 0.00 H new ATOM 312 N GLN A 21 -3.273 -5.666 -5.376 1.00 0.00 N ATOM 313 CA GLN A 21 -4.304 -6.696 -5.358 1.00 0.00 C ATOM 314 C GLN A 21 -4.157 -7.624 -6.558 1.00 0.00 C ATOM 315 O GLN A 21 -3.992 -8.835 -6.404 1.00 0.00 O ATOM 316 CB GLN A 21 -5.694 -6.056 -5.360 1.00 0.00 C ATOM 317 CG GLN A 21 -6.829 -7.067 -5.339 1.00 0.00 C ATOM 318 CD GLN A 21 -8.025 -6.585 -4.542 1.00 0.00 C ATOM 319 OE1 GLN A 21 -9.127 -6.449 -5.075 1.00 0.00 O ATOM 320 NE2 GLN A 21 -7.814 -6.322 -3.258 1.00 0.00 N ATOM 0 H GLN A 21 -3.631 -4.711 -5.383 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.185 -7.283 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.785 -5.402 -4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.794 -5.428 -6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.140 -7.279 -6.362 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.468 -8.004 -4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.885 -6.449 -2.858 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.581 -5.993 -2.672 1.00 0.00 H new ATOM 329 N ARG A 22 -4.210 -7.047 -7.755 1.00 0.00 N ATOM 330 CA ARG A 22 -4.069 -7.820 -8.983 1.00 0.00 C ATOM 331 C ARG A 22 -2.806 -8.670 -8.942 1.00 0.00 C ATOM 332 O ARG A 22 -2.852 -9.881 -9.159 1.00 0.00 O ATOM 333 CB ARG A 22 -4.023 -6.887 -10.193 1.00 0.00 C ATOM 334 CG ARG A 22 -5.374 -6.296 -10.561 1.00 0.00 C ATOM 335 CD ARG A 22 -5.528 -6.155 -12.067 1.00 0.00 C ATOM 336 NE ARG A 22 -5.792 -4.775 -12.464 1.00 0.00 N ATOM 337 CZ ARG A 22 -6.996 -4.213 -12.423 1.00 0.00 C ATOM 338 NH1 ARG A 22 -8.043 -4.911 -12.003 1.00 0.00 N ATOM 339 NH2 ARG A 22 -7.155 -2.952 -12.801 1.00 0.00 N ATOM 0 H ARG A 22 -4.350 -6.047 -7.900 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.932 -8.479 -9.071 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.325 -6.075 -9.988 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.631 -7.436 -11.049 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.169 -6.931 -10.171 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.486 -5.320 -10.090 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.621 -6.506 -12.558 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.343 -6.793 -12.409 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.008 -4.210 -12.791 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.925 -5.881 -11.711 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.966 -4.478 -11.972 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.353 -2.411 -13.124 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.080 -2.523 -12.769 1.00 0.00 H new ATOM 353 N ARG A 23 -1.679 -8.025 -8.662 1.00 0.00 N ATOM 354 CA ARG A 23 -0.397 -8.716 -8.599 1.00 0.00 C ATOM 355 C ARG A 23 -0.386 -9.765 -7.493 1.00 0.00 C ATOM 356 O ARG A 23 -0.332 -10.965 -7.763 1.00 0.00 O ATOM 357 CB ARG A 23 0.731 -7.726 -8.400 1.00 0.00 C ATOM 358 CG ARG A 23 1.547 -7.550 -9.661 1.00 0.00 C ATOM 359 CD ARG A 23 0.761 -6.814 -10.734 1.00 0.00 C ATOM 360 NE ARG A 23 1.487 -5.657 -11.250 1.00 0.00 N ATOM 361 CZ ARG A 23 1.078 -4.938 -12.291 1.00 0.00 C ATOM 362 NH1 ARG A 23 -0.046 -5.256 -12.919 1.00 0.00 N ATOM 363 NH2 ARG A 23 1.792 -3.900 -12.705 1.00 0.00 N ATOM 0 H ARG A 23 -1.627 -7.024 -8.475 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.249 -9.229 -9.549 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.321 -6.763 -8.094 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.378 -8.068 -7.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.458 -6.997 -9.432 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.853 -8.526 -10.037 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.540 -7.498 -11.554 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.195 -6.488 -10.323 1.00 0.00 H new ATOM 0 HE ARG A 23 2.354 -5.386 -10.787 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.598 -6.053 -12.604 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.358 -4.703 -13.717 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.657 -3.652 -12.225 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.476 -3.350 -13.504 1.00 0.00 H new ATOM 377 N VAL A 24 -0.443 -9.308 -6.244 1.00 0.00 N ATOM 378 CA VAL A 24 -0.443 -10.213 -5.101 1.00 0.00 C ATOM 379 C VAL A 24 -1.474 -11.323 -5.283 1.00 0.00 C ATOM 380 O VAL A 24 -1.332 -12.416 -4.734 1.00 0.00 O ATOM 381 CB VAL A 24 -0.736 -9.466 -3.786 1.00 0.00 C ATOM 382 CG1 VAL A 24 -0.723 -10.430 -2.609 1.00 0.00 C ATOM 383 CG2 VAL A 24 0.267 -8.342 -3.575 1.00 0.00 C ATOM 0 H VAL A 24 -0.490 -8.319 -6.000 1.00 0.00 H new ATOM 0 HA VAL A 24 0.555 -10.649 -5.044 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.731 -9.026 -3.854 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.932 -9.884 -1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.484 -11.196 -2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.257 -10.902 -2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.044 -7.826 -2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.274 -8.757 -3.529 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.203 -7.637 -4.404 1.00 0.00 H new ATOM 393 N ALA A 25 -2.510 -11.035 -6.063 1.00 0.00 N ATOM 394 CA ALA A 25 -3.564 -12.007 -6.326 1.00 0.00 C ATOM 395 C ALA A 25 -3.050 -13.148 -7.197 1.00 0.00 C ATOM 396 O ALA A 25 -3.255 -14.321 -6.885 1.00 0.00 O ATOM 397 CB ALA A 25 -4.752 -11.330 -6.989 1.00 0.00 C ATOM 0 H ALA A 25 -2.642 -10.135 -6.525 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.885 -12.427 -5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.531 -12.068 -7.180 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.141 -10.552 -6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.437 -10.883 -7.932 1.00 0.00 H new ATOM 403 N ASP A 26 -2.383 -12.795 -8.292 1.00 0.00 N ATOM 404 CA ASP A 26 -1.839 -13.790 -9.209 1.00 0.00 C ATOM 405 C ASP A 26 -0.643 -14.504 -8.591 1.00 0.00 C ATOM 406 O ASP A 26 -0.411 -15.686 -8.848 1.00 0.00 O ATOM 407 CB ASP A 26 -1.427 -13.129 -10.526 1.00 0.00 C ATOM 408 CG ASP A 26 -2.398 -13.424 -11.651 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.621 -13.342 -11.416 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.935 -13.738 -12.768 1.00 0.00 O ATOM 0 H ASP A 26 -2.207 -11.828 -8.565 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.617 -14.527 -9.407 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.359 -12.051 -10.382 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.433 -13.476 -10.808 1.00 0.00 H new ATOM 415 N GLY A 27 0.119 -13.777 -7.776 1.00 0.00 N ATOM 416 CA GLY A 27 1.277 -14.363 -7.126 1.00 0.00 C ATOM 417 C GLY A 27 2.565 -13.627 -7.443 1.00 0.00 C ATOM 418 O GLY A 27 3.642 -14.225 -7.445 1.00 0.00 O ATOM 0 H GLY A 27 -0.046 -12.795 -7.555 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.121 -14.364 -6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.373 -15.404 -7.435 1.00 0.00 H new ATOM 422 N GLU A 28 2.461 -12.327 -7.698 1.00 0.00 N ATOM 423 CA GLU A 28 3.628 -11.514 -8.009 1.00 0.00 C ATOM 424 C GLU A 28 4.183 -10.854 -6.752 1.00 0.00 C ATOM 425 O GLU A 28 3.434 -10.515 -5.837 1.00 0.00 O ATOM 426 CB GLU A 28 3.267 -10.444 -9.039 1.00 0.00 C ATOM 427 CG GLU A 28 2.839 -11.012 -10.382 1.00 0.00 C ATOM 428 CD GLU A 28 1.348 -11.274 -10.458 1.00 0.00 C ATOM 429 OE1 GLU A 28 0.833 -12.030 -9.607 1.00 0.00 O ATOM 430 OE2 GLU A 28 0.695 -10.725 -11.370 1.00 0.00 O ATOM 0 H GLU A 28 1.579 -11.815 -7.695 1.00 0.00 H new ATOM 0 HA GLU A 28 4.395 -12.168 -8.424 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.461 -9.826 -8.642 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.126 -9.790 -9.188 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.122 -10.317 -11.173 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.377 -11.942 -10.567 1.00 0.00 H new ATOM 437 N ASP A 29 5.498 -10.672 -6.717 1.00 0.00 N ATOM 438 CA ASP A 29 6.150 -10.045 -5.574 1.00 0.00 C ATOM 439 C ASP A 29 5.542 -8.672 -5.295 1.00 0.00 C ATOM 440 O ASP A 29 5.723 -7.738 -6.078 1.00 0.00 O ATOM 441 CB ASP A 29 7.652 -9.904 -5.833 1.00 0.00 C ATOM 442 CG ASP A 29 8.478 -10.173 -4.592 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.987 -9.895 -3.478 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.619 -10.663 -4.733 1.00 0.00 O ATOM 0 H ASP A 29 6.133 -10.949 -7.466 1.00 0.00 H new ATOM 0 HA ASP A 29 5.996 -10.680 -4.702 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.949 -10.596 -6.621 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.863 -8.898 -6.196 1.00 0.00 H new ATOM 449 N PRO A 30 4.796 -8.527 -4.185 1.00 0.00 N ATOM 450 CA PRO A 30 4.167 -7.252 -3.828 1.00 0.00 C ATOM 451 C PRO A 30 5.186 -6.128 -3.731 1.00 0.00 C ATOM 452 O PRO A 30 4.958 -5.026 -4.231 1.00 0.00 O ATOM 453 CB PRO A 30 3.534 -7.520 -2.462 1.00 0.00 C ATOM 454 CG PRO A 30 3.390 -9.001 -2.384 1.00 0.00 C ATOM 455 CD PRO A 30 4.520 -9.577 -3.190 1.00 0.00 C ATOM 0 HA PRO A 30 3.446 -6.930 -4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.162 -7.142 -1.655 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.567 -7.025 -2.372 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.436 -9.342 -1.350 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.427 -9.320 -2.782 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.392 -9.783 -2.570 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.237 -10.517 -3.665 1.00 0.00 H new ATOM 463 N LYS A 31 6.322 -6.416 -3.101 1.00 0.00 N ATOM 464 CA LYS A 31 7.389 -5.433 -2.964 1.00 0.00 C ATOM 465 C LYS A 31 7.682 -4.785 -4.313 1.00 0.00 C ATOM 466 O LYS A 31 7.881 -3.573 -4.403 1.00 0.00 O ATOM 467 CB LYS A 31 8.648 -6.094 -2.405 1.00 0.00 C ATOM 468 CG LYS A 31 9.020 -5.613 -1.011 1.00 0.00 C ATOM 469 CD LYS A 31 9.595 -6.740 -0.168 1.00 0.00 C ATOM 470 CE LYS A 31 10.878 -7.289 -0.772 1.00 0.00 C ATOM 471 NZ LYS A 31 10.734 -8.711 -1.188 1.00 0.00 N ATOM 0 H LYS A 31 6.526 -7.322 -2.678 1.00 0.00 H new ATOM 0 HA LYS A 31 7.067 -4.658 -2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.501 -7.174 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.481 -5.901 -3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.748 -4.805 -1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.138 -5.203 -0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.793 -6.377 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.861 -7.541 -0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.160 -6.686 -1.635 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.686 -7.204 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.631 -9.046 -1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.490 -9.292 -0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.980 -8.790 -1.900 1.00 0.00 H new ATOM 485 N ASP A 32 7.650 -5.597 -5.365 1.00 0.00 N ATOM 486 CA ASP A 32 7.826 -5.091 -6.718 1.00 0.00 C ATOM 487 C ASP A 32 6.671 -4.167 -7.060 1.00 0.00 C ATOM 488 O ASP A 32 6.859 -3.092 -7.631 1.00 0.00 O ATOM 489 CB ASP A 32 7.883 -6.244 -7.720 1.00 0.00 C ATOM 490 CG ASP A 32 9.008 -6.085 -8.726 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.699 -5.046 -8.683 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.196 -6.999 -9.555 1.00 0.00 O ATOM 0 H ASP A 32 7.504 -6.605 -5.305 1.00 0.00 H new ATOM 0 HA ASP A 32 8.766 -4.542 -6.773 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.012 -7.183 -7.182 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.933 -6.308 -8.250 1.00 0.00 H new ATOM 497 N VAL A 33 5.469 -4.586 -6.673 1.00 0.00 N ATOM 498 CA VAL A 33 4.278 -3.786 -6.893 1.00 0.00 C ATOM 499 C VAL A 33 4.421 -2.436 -6.210 1.00 0.00 C ATOM 500 O VAL A 33 4.116 -1.402 -6.795 1.00 0.00 O ATOM 501 CB VAL A 33 3.011 -4.484 -6.364 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.779 -3.636 -6.646 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.871 -5.872 -6.968 1.00 0.00 C ATOM 0 H VAL A 33 5.299 -5.476 -6.205 1.00 0.00 H new ATOM 0 HA VAL A 33 4.173 -3.654 -7.970 1.00 0.00 H new ATOM 0 HB VAL A 33 3.103 -4.597 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.893 -4.144 -6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.882 -2.669 -6.154 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.678 -3.487 -7.721 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.970 -6.348 -6.581 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.802 -5.791 -8.053 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.741 -6.473 -6.704 1.00 0.00 H new ATOM 513 N LEU A 34 4.919 -2.452 -4.974 1.00 0.00 N ATOM 514 CA LEU A 34 5.132 -1.221 -4.220 1.00 0.00 C ATOM 515 C LEU A 34 5.886 -0.206 -5.065 1.00 0.00 C ATOM 516 O LEU A 34 5.574 0.984 -5.055 1.00 0.00 O ATOM 517 CB LEU A 34 5.907 -1.504 -2.934 1.00 0.00 C ATOM 518 CG LEU A 34 5.063 -1.999 -1.755 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.305 -0.843 -1.123 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.095 -3.081 -2.198 1.00 0.00 C ATOM 0 H LEU A 34 5.181 -3.303 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 34 4.157 -0.810 -3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.674 -2.248 -3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.423 -0.592 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 34 5.737 -2.426 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.710 -1.212 -0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.013 -0.097 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.647 -0.391 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.507 -3.416 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.428 -2.682 -2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.653 -3.923 -2.607 1.00 0.00 H new ATOM 532 N ASP A 35 6.867 -0.693 -5.817 1.00 0.00 N ATOM 533 CA ASP A 35 7.637 0.166 -6.698 1.00 0.00 C ATOM 534 C ASP A 35 6.725 0.785 -7.750 1.00 0.00 C ATOM 535 O ASP A 35 6.911 1.933 -8.156 1.00 0.00 O ATOM 536 CB ASP A 35 8.758 -0.625 -7.375 1.00 0.00 C ATOM 537 CG ASP A 35 9.872 0.270 -7.883 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.654 1.496 -7.975 1.00 0.00 O ATOM 539 OD2 ASP A 35 10.964 -0.256 -8.190 1.00 0.00 O ATOM 0 H ASP A 35 7.144 -1.675 -5.832 1.00 0.00 H new ATOM 0 HA ASP A 35 8.086 0.961 -6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.169 -1.346 -6.668 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.345 -1.195 -8.207 1.00 0.00 H new ATOM 544 N ASP A 36 5.725 0.016 -8.172 1.00 0.00 N ATOM 545 CA ASP A 36 4.759 0.481 -9.160 1.00 0.00 C ATOM 546 C ASP A 36 3.673 1.321 -8.492 1.00 0.00 C ATOM 547 O ASP A 36 3.266 2.359 -9.013 1.00 0.00 O ATOM 548 CB ASP A 36 4.128 -0.712 -9.884 1.00 0.00 C ATOM 549 CG ASP A 36 4.833 -1.034 -11.187 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.953 -0.526 -11.398 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.264 -1.796 -11.997 1.00 0.00 O ATOM 0 H ASP A 36 5.563 -0.936 -7.843 1.00 0.00 H new ATOM 0 HA ASP A 36 5.281 1.102 -9.888 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.156 -1.586 -9.233 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.078 -0.498 -10.085 1.00 0.00 H new ATOM 556 N LEU A 37 3.223 0.867 -7.325 1.00 0.00 N ATOM 557 CA LEU A 37 2.203 1.575 -6.558 1.00 0.00 C ATOM 558 C LEU A 37 2.543 3.058 -6.455 1.00 0.00 C ATOM 559 O LEU A 37 1.731 3.922 -6.790 1.00 0.00 O ATOM 560 CB LEU A 37 2.094 0.970 -5.157 1.00 0.00 C ATOM 561 CG LEU A 37 1.190 -0.263 -5.039 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.820 -1.302 -4.127 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.184 0.127 -4.520 1.00 0.00 C ATOM 0 H LEU A 37 3.552 0.006 -6.888 1.00 0.00 H new ATOM 0 HA LEU A 37 1.247 1.472 -7.072 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.094 0.699 -4.818 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.724 1.737 -4.477 1.00 0.00 H new ATOM 0 HG LEU A 37 1.075 -0.696 -6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.164 -2.169 -4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.783 -1.608 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.966 -0.875 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.810 -0.762 -4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.085 0.586 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.644 0.837 -5.207 1.00 0.00 H new ATOM 575 N GLY A 38 3.758 3.344 -6.003 1.00 0.00 N ATOM 576 CA GLY A 38 4.206 4.718 -5.890 1.00 0.00 C ATOM 577 C GLY A 38 4.418 5.153 -4.455 1.00 0.00 C ATOM 578 O GLY A 38 4.002 6.244 -4.061 1.00 0.00 O ATOM 0 H GLY A 38 4.443 2.646 -5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.138 4.837 -6.442 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.472 5.374 -6.358 1.00 0.00 H new ATOM 582 N LEU A 39 5.090 4.312 -3.679 1.00 0.00 N ATOM 583 CA LEU A 39 5.353 4.608 -2.274 1.00 0.00 C ATOM 584 C LEU A 39 6.782 4.218 -1.901 1.00 0.00 C ATOM 585 O LEU A 39 7.015 3.167 -1.304 1.00 0.00 O ATOM 586 CB LEU A 39 4.351 3.872 -1.371 1.00 0.00 C ATOM 587 CG LEU A 39 3.208 3.159 -2.102 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.737 1.961 -2.873 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.130 2.732 -1.125 1.00 0.00 C ATOM 0 H LEU A 39 5.464 3.418 -3.998 1.00 0.00 H new ATOM 0 HA LEU A 39 5.235 5.681 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.895 3.137 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.921 4.590 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 39 2.765 3.858 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.913 1.466 -3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.472 2.295 -3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.206 1.261 -2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.328 2.228 -1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.556 2.051 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.730 3.610 -0.618 1.00 0.00 H new ATOM 601 N LYS A 40 7.738 5.068 -2.268 1.00 0.00 N ATOM 602 CA LYS A 40 9.146 4.806 -1.986 1.00 0.00 C ATOM 603 C LYS A 40 9.574 5.435 -0.664 1.00 0.00 C ATOM 604 O LYS A 40 10.223 6.480 -0.638 1.00 0.00 O ATOM 605 CB LYS A 40 10.024 5.335 -3.123 1.00 0.00 C ATOM 606 CG LYS A 40 11.075 4.342 -3.592 1.00 0.00 C ATOM 607 CD LYS A 40 12.400 4.552 -2.875 1.00 0.00 C ATOM 608 CE LYS A 40 13.518 4.878 -3.852 1.00 0.00 C ATOM 609 NZ LYS A 40 14.837 4.380 -3.372 1.00 0.00 N ATOM 0 H LYS A 40 7.563 5.944 -2.761 1.00 0.00 H new ATOM 0 HA LYS A 40 9.273 3.726 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.388 5.604 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.520 6.248 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.722 3.326 -3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.221 4.446 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.299 5.362 -2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.657 3.654 -2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.293 4.434 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.569 5.957 -3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.573 4.622 -4.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.064 4.822 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.797 3.347 -3.256 1.00 0.00 H new ATOM 623 N ARG A 41 9.215 4.778 0.432 1.00 0.00 N ATOM 624 CA ARG A 41 9.564 5.253 1.768 1.00 0.00 C ATOM 625 C ARG A 41 9.758 4.085 2.729 1.00 0.00 C ATOM 626 O ARG A 41 10.691 4.081 3.532 1.00 0.00 O ATOM 627 CB ARG A 41 8.477 6.187 2.303 1.00 0.00 C ATOM 628 CG ARG A 41 8.522 7.577 1.693 1.00 0.00 C ATOM 629 CD ARG A 41 9.557 8.453 2.378 1.00 0.00 C ATOM 630 NE ARG A 41 10.721 8.691 1.530 1.00 0.00 N ATOM 631 CZ ARG A 41 10.716 9.519 0.491 1.00 0.00 C ATOM 632 NH1 ARG A 41 9.612 10.183 0.175 1.00 0.00 N ATOM 633 NH2 ARG A 41 11.813 9.685 -0.235 1.00 0.00 N ATOM 0 H ARG A 41 8.679 3.910 0.423 1.00 0.00 H new ATOM 0 HA ARG A 41 10.503 5.802 1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.500 5.744 2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.580 6.270 3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.753 7.502 0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.540 8.042 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.103 9.407 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.876 7.979 3.306 1.00 0.00 H new ATOM 0 HE ARG A 41 11.585 8.195 1.747 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.765 10.058 0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.610 10.818 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 41 12.664 9.176 0.004 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.806 10.321 -1.032 1.00 0.00 H new ATOM 647 N TYR A 42 8.866 3.095 2.632 1.00 0.00 N ATOM 648 CA TYR A 42 8.900 1.898 3.476 1.00 0.00 C ATOM 649 C TYR A 42 8.090 2.102 4.746 1.00 0.00 C ATOM 650 O TYR A 42 7.379 1.198 5.186 1.00 0.00 O ATOM 651 CB TYR A 42 10.335 1.476 3.822 1.00 0.00 C ATOM 652 CG TYR A 42 10.551 -0.019 3.775 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.549 -0.897 4.170 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.755 -0.553 3.334 1.00 0.00 C ATOM 655 CE1 TYR A 42 9.741 -2.264 4.128 1.00 0.00 C ATOM 656 CE2 TYR A 42 11.955 -1.920 3.289 1.00 0.00 C ATOM 657 CZ TYR A 42 10.945 -2.771 3.686 1.00 0.00 C ATOM 658 OH TYR A 42 11.139 -4.132 3.644 1.00 0.00 O ATOM 0 H TYR A 42 8.097 3.102 1.962 1.00 0.00 H new ATOM 0 HA TYR A 42 8.449 1.092 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.024 1.957 3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.582 1.840 4.819 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.604 -0.504 4.516 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.548 0.111 3.021 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.952 -2.933 4.440 1.00 0.00 H new ATOM 0 HE2 TYR A 42 12.897 -2.320 2.945 1.00 0.00 H new ATOM 0 HH TYR A 42 12.039 -4.324 3.308 1.00 0.00 H new ATOM 668 N CYS A 43 8.166 3.296 5.323 1.00 0.00 N ATOM 669 CA CYS A 43 7.379 3.601 6.507 1.00 0.00 C ATOM 670 C CYS A 43 5.904 3.311 6.222 1.00 0.00 C ATOM 671 O CYS A 43 5.150 2.914 7.110 1.00 0.00 O ATOM 672 CB CYS A 43 7.597 5.052 6.938 1.00 0.00 C ATOM 673 SG CYS A 43 6.719 6.282 5.949 1.00 0.00 S ATOM 0 H CYS A 43 8.758 4.059 4.994 1.00 0.00 H new ATOM 0 HA CYS A 43 7.702 2.969 7.334 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.288 5.157 7.978 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.664 5.271 6.899 1.00 0.00 H new ATOM 0 HG CYS A 43 6.977 7.471 6.406 1.00 0.00 H new ATOM 678 N CYS A 44 5.526 3.458 4.952 1.00 0.00 N ATOM 679 CA CYS A 44 4.182 3.130 4.495 1.00 0.00 C ATOM 680 C CYS A 44 4.107 1.662 4.090 1.00 0.00 C ATOM 681 O CYS A 44 3.239 0.920 4.544 1.00 0.00 O ATOM 682 CB CYS A 44 3.795 4.002 3.294 1.00 0.00 C ATOM 683 SG CYS A 44 4.430 5.691 3.353 1.00 0.00 S ATOM 0 H CYS A 44 6.142 3.806 4.217 1.00 0.00 H new ATOM 0 HA CYS A 44 3.489 3.319 5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.157 3.524 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.708 4.039 3.224 1.00 0.00 H new ATOM 0 HG CYS A 44 5.247 5.813 4.357 1.00 0.00 H new ATOM 688 N ARG A 45 5.024 1.260 3.212 1.00 0.00 N ATOM 689 CA ARG A 45 5.060 -0.107 2.696 1.00 0.00 C ATOM 690 C ARG A 45 4.917 -1.132 3.816 1.00 0.00 C ATOM 691 O ARG A 45 4.031 -1.980 3.775 1.00 0.00 O ATOM 692 CB ARG A 45 6.363 -0.373 1.935 1.00 0.00 C ATOM 693 CG ARG A 45 6.663 0.630 0.828 1.00 0.00 C ATOM 694 CD ARG A 45 8.154 0.712 0.538 1.00 0.00 C ATOM 695 NE ARG A 45 8.472 0.283 -0.820 1.00 0.00 N ATOM 696 CZ ARG A 45 9.655 0.474 -1.395 1.00 0.00 C ATOM 697 NH1 ARG A 45 10.626 1.084 -0.730 1.00 0.00 N ATOM 698 NH2 ARG A 45 9.868 0.054 -2.636 1.00 0.00 N ATOM 0 H ARG A 45 5.756 1.866 2.841 1.00 0.00 H new ATOM 0 HA ARG A 45 4.216 -0.210 2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.191 -0.371 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.318 -1.372 1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.130 0.343 -0.079 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.293 1.614 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.496 1.737 0.684 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.696 0.091 1.251 1.00 0.00 H new ATOM 0 HE ARG A 45 7.746 -0.190 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.466 1.407 0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.533 1.230 -1.172 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.123 -0.416 -3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.777 0.202 -3.075 1.00 0.00 H new ATOM 712 N ARG A 46 5.809 -1.066 4.803 1.00 0.00 N ATOM 713 CA ARG A 46 5.796 -2.013 5.921 1.00 0.00 C ATOM 714 C ARG A 46 4.378 -2.284 6.409 1.00 0.00 C ATOM 715 O ARG A 46 4.044 -3.407 6.788 1.00 0.00 O ATOM 716 CB ARG A 46 6.638 -1.481 7.081 1.00 0.00 C ATOM 717 CG ARG A 46 6.076 -0.218 7.713 1.00 0.00 C ATOM 718 CD ARG A 46 7.087 0.434 8.642 1.00 0.00 C ATOM 719 NE ARG A 46 6.447 1.071 9.790 1.00 0.00 N ATOM 720 CZ ARG A 46 7.099 1.823 10.672 1.00 0.00 C ATOM 721 NH1 ARG A 46 8.401 2.031 10.536 1.00 0.00 N ATOM 722 NH2 ARG A 46 6.447 2.368 11.691 1.00 0.00 N ATOM 0 H ARG A 46 6.550 -0.367 4.853 1.00 0.00 H new ATOM 0 HA ARG A 46 6.221 -2.949 5.559 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.719 -2.254 7.845 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.648 -1.280 6.723 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.791 0.486 6.931 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.171 -0.460 8.270 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.794 -0.318 8.993 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.661 1.177 8.089 1.00 0.00 H new ATOM 0 HE ARG A 46 5.445 0.931 9.922 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.905 1.614 9.753 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.899 2.608 11.214 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.445 2.210 11.798 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.948 2.945 12.367 1.00 0.00 H new ATOM 736 N MET A 47 3.552 -1.248 6.400 1.00 0.00 N ATOM 737 CA MET A 47 2.175 -1.372 6.845 1.00 0.00 C ATOM 738 C MET A 47 1.278 -1.858 5.712 1.00 0.00 C ATOM 739 O MET A 47 0.250 -2.493 5.945 1.00 0.00 O ATOM 740 CB MET A 47 1.667 -0.029 7.365 1.00 0.00 C ATOM 741 CG MET A 47 2.349 0.425 8.645 1.00 0.00 C ATOM 742 SD MET A 47 1.417 1.701 9.511 1.00 0.00 S ATOM 743 CE MET A 47 1.090 2.849 8.174 1.00 0.00 C ATOM 0 H MET A 47 3.813 -0.312 6.089 1.00 0.00 H new ATOM 0 HA MET A 47 2.144 -2.106 7.650 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.815 0.729 6.596 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.593 -0.099 7.540 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.484 -0.432 9.305 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.343 0.804 8.408 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.024 3.862 8.572 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.898 2.798 7.445 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.149 2.587 7.691 1.00 0.00 H new ATOM 753 N LEU A 48 1.674 -1.544 4.483 1.00 0.00 N ATOM 754 CA LEU A 48 0.898 -1.921 3.310 1.00 0.00 C ATOM 755 C LEU A 48 1.258 -3.319 2.814 1.00 0.00 C ATOM 756 O LEU A 48 0.417 -4.219 2.815 1.00 0.00 O ATOM 757 CB LEU A 48 1.111 -0.908 2.184 1.00 0.00 C ATOM 758 CG LEU A 48 0.998 0.553 2.611 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.931 1.428 1.789 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.436 1.038 2.479 1.00 0.00 C ATOM 0 H LEU A 48 2.529 -1.029 4.275 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.151 -1.927 3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.097 -1.070 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.381 -1.100 1.398 1.00 0.00 H new ATOM 0 HG LEU A 48 1.293 0.625 3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.834 2.465 2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.960 1.098 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.669 1.349 0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.497 2.082 2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.757 0.947 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.084 0.433 3.113 1.00 0.00 H new ATOM 772 N ILE A 49 2.503 -3.498 2.368 1.00 0.00 N ATOM 773 CA ILE A 49 2.942 -4.790 1.829 1.00 0.00 C ATOM 774 C ILE A 49 2.439 -5.957 2.676 1.00 0.00 C ATOM 775 O ILE A 49 2.212 -7.054 2.165 1.00 0.00 O ATOM 776 CB ILE A 49 4.475 -4.886 1.716 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.151 -4.239 2.924 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.954 -4.239 0.425 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.307 -5.045 3.475 1.00 0.00 C ATOM 0 H ILE A 49 3.220 -2.773 2.368 1.00 0.00 H new ATOM 0 HA ILE A 49 2.510 -4.854 0.830 1.00 0.00 H new ATOM 0 HB ILE A 49 4.751 -5.940 1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.511 -3.250 2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.411 -4.096 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.039 -4.315 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.503 -4.749 -0.427 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.663 -3.189 0.415 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.738 -4.525 4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.950 -6.026 3.789 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.067 -5.166 2.703 1.00 0.00 H new ATOM 791 N SER A 50 2.250 -5.706 3.963 1.00 0.00 N ATOM 792 CA SER A 50 1.775 -6.734 4.880 1.00 0.00 C ATOM 793 C SER A 50 0.250 -6.800 4.902 1.00 0.00 C ATOM 794 O SER A 50 -0.350 -7.706 4.324 1.00 0.00 O ATOM 795 CB SER A 50 2.302 -6.468 6.291 1.00 0.00 C ATOM 796 OG SER A 50 3.717 -6.541 6.330 1.00 0.00 O ATOM 0 H SER A 50 2.418 -4.799 4.397 1.00 0.00 H new ATOM 0 HA SER A 50 2.152 -7.694 4.527 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.976 -5.483 6.624 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.878 -7.195 6.984 1.00 0.00 H new ATOM 0 HG SER A 50 4.087 -5.647 6.485 1.00 0.00 H new ATOM 802 N HIS A 51 -0.372 -5.846 5.590 1.00 0.00 N ATOM 803 CA HIS A 51 -1.826 -5.820 5.720 1.00 0.00 C ATOM 804 C HIS A 51 -2.494 -5.077 4.565 1.00 0.00 C ATOM 805 O HIS A 51 -3.230 -5.673 3.778 1.00 0.00 O ATOM 806 CB HIS A 51 -2.222 -5.169 7.048 1.00 0.00 C ATOM 807 CG HIS A 51 -3.527 -5.662 7.592 1.00 0.00 C ATOM 808 ND1 HIS A 51 -3.708 -6.981 7.937 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.676 -4.980 7.830 1.00 0.00 C ATOM 810 CE1 HIS A 51 -4.950 -7.074 8.374 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.575 -5.887 8.328 1.00 0.00 N ATOM 0 H HIS A 51 0.108 -5.082 6.066 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.173 -6.853 5.695 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.438 -5.355 7.782 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.280 -4.089 6.911 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.848 -3.927 7.660 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.405 -7.989 8.724 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.536 -5.696 8.610 1.00 0.00 H new ATOM 819 N VAL A 52 -2.286 -3.763 4.509 1.00 0.00 N ATOM 820 CA VAL A 52 -2.906 -2.919 3.486 1.00 0.00 C ATOM 821 C VAL A 52 -4.386 -3.259 3.312 1.00 0.00 C ATOM 822 O VAL A 52 -4.953 -3.075 2.235 1.00 0.00 O ATOM 823 CB VAL A 52 -2.193 -3.044 2.126 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.304 -4.461 1.589 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.756 -2.039 1.134 1.00 0.00 C ATOM 0 H VAL A 52 -1.690 -3.256 5.163 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.810 -1.891 3.834 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.136 -2.822 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.794 -4.527 0.628 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.843 -5.154 2.293 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.355 -4.720 1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.240 -2.142 0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.821 -2.224 0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.611 -1.029 1.517 1.00 0.00 H new