USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= 0.22 K(o=0.031,f=-4.1!) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.189 X(o=0.031,f=-0.18) USER MOD Set 2.1: A 26 SER OG : rot -76:sc= -6.28! USER MOD Set 2.2: A 49 THR OG1 : rot -83:sc= 0.247 USER MOD Set 3.1: A 11 TYR OH : rot 2:sc= -1.3 USER MOD Set 3.2: A 34 LYS NZ :NH3+ -176:sc= 0.00571 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 178:sc= -0.814! USER MOD Single : A 20 TYR OH : rot 180:sc= -0.658 USER MOD Single : A 28 ASN :FLIP amide:sc= -2.74! C(o=-4.4!,f=-2.7!) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0276) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.347 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.565 USER MOD Single : A 39 ASN : amide:sc= -12.7! C(o=-13!,f=-21!) USER MOD Single : A 44 SER OG : rot -43:sc= 0.0385 USER MOD Single : A 45 ASN : amide:sc= -6.56! C(o=-6.6!,f=-7.2!) USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.0859 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -15.6! C(o=-16!,f=-23!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.623 5.157 -1.942 1.00 0.00 N ATOM 70 CA VAL A 6 4.397 3.892 -2.069 1.00 0.00 C ATOM 71 C VAL A 6 4.597 3.561 -3.557 1.00 0.00 C ATOM 72 O VAL A 6 3.991 4.163 -4.421 1.00 0.00 O ATOM 73 CB VAL A 6 3.634 2.761 -1.351 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.718 2.015 -2.328 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.636 1.779 -0.741 1.00 0.00 C ATOM 0 HA VAL A 6 5.378 4.002 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 6 3.019 3.201 -0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.190 1.222 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.995 2.711 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.317 1.581 -3.129 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.098 0.979 -0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.256 1.355 -1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.269 2.303 -0.024 1.00 0.00 H new ATOM 85 N ASP A 7 5.437 2.609 -3.861 1.00 0.00 N ATOM 86 CA ASP A 7 5.667 2.245 -5.289 1.00 0.00 C ATOM 87 C ASP A 7 4.469 1.444 -5.807 1.00 0.00 C ATOM 88 O ASP A 7 3.758 0.816 -5.049 1.00 0.00 O ATOM 89 CB ASP A 7 6.936 1.398 -5.402 1.00 0.00 C ATOM 90 CG ASP A 7 7.104 0.917 -6.845 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.273 1.758 -7.712 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.061 -0.284 -7.058 1.00 0.00 O ATOM 0 H ASP A 7 5.974 2.068 -3.183 1.00 0.00 H new ATOM 0 HA ASP A 7 5.784 3.152 -5.883 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.804 1.983 -5.099 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.877 0.544 -4.728 1.00 0.00 H new ATOM 97 N CYS A 8 4.238 1.462 -7.092 1.00 0.00 N ATOM 98 CA CYS A 8 3.082 0.701 -7.648 1.00 0.00 C ATOM 99 C CYS A 8 3.383 0.277 -9.086 1.00 0.00 C ATOM 100 O CYS A 8 2.596 0.496 -9.986 1.00 0.00 O ATOM 101 CB CYS A 8 1.836 1.585 -7.630 1.00 0.00 C ATOM 102 SG CYS A 8 1.018 1.429 -6.031 1.00 0.00 S ATOM 0 H CYS A 8 4.797 1.968 -7.779 1.00 0.00 H new ATOM 0 HA CYS A 8 2.911 -0.187 -7.040 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.111 2.624 -7.811 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.156 1.291 -8.430 1.00 0.00 H new ATOM 107 N SER A 9 4.515 -0.329 -9.312 1.00 0.00 N ATOM 108 CA SER A 9 4.864 -0.765 -10.690 1.00 0.00 C ATOM 109 C SER A 9 4.401 -2.205 -10.912 1.00 0.00 C ATOM 110 O SER A 9 4.385 -2.696 -12.024 1.00 0.00 O ATOM 111 CB SER A 9 6.377 -0.678 -10.883 1.00 0.00 C ATOM 112 OG SER A 9 6.706 0.580 -11.458 1.00 0.00 O ATOM 0 H SER A 9 5.214 -0.541 -8.600 1.00 0.00 H new ATOM 0 HA SER A 9 4.367 -0.115 -11.410 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.885 -0.797 -9.926 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.720 -1.487 -11.528 1.00 0.00 H new ATOM 0 HG SER A 9 7.676 0.640 -11.581 1.00 0.00 H new ATOM 118 N GLU A 10 4.048 -2.896 -9.865 1.00 0.00 N ATOM 119 CA GLU A 10 3.616 -4.308 -10.023 1.00 0.00 C ATOM 120 C GLU A 10 2.341 -4.576 -9.216 1.00 0.00 C ATOM 121 O GLU A 10 2.308 -5.450 -8.373 1.00 0.00 O ATOM 122 CB GLU A 10 4.727 -5.219 -9.511 1.00 0.00 C ATOM 123 CG GLU A 10 6.091 -4.597 -9.817 1.00 0.00 C ATOM 124 CD GLU A 10 6.584 -3.824 -8.593 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.264 -4.236 -7.490 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.271 -2.834 -8.780 1.00 0.00 O ATOM 0 H GLU A 10 4.041 -2.543 -8.908 1.00 0.00 H new ATOM 0 HA GLU A 10 3.412 -4.502 -11.076 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.619 -5.371 -8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.651 -6.200 -9.981 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.807 -5.375 -10.081 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.014 -3.930 -10.675 1.00 0.00 H new ATOM 133 N TYR A 11 1.289 -3.844 -9.463 1.00 0.00 N ATOM 134 CA TYR A 11 0.038 -4.076 -8.715 1.00 0.00 C ATOM 135 C TYR A 11 -1.163 -3.867 -9.654 1.00 0.00 C ATOM 136 O TYR A 11 -1.086 -3.108 -10.600 1.00 0.00 O ATOM 137 CB TYR A 11 -0.007 -3.125 -7.526 1.00 0.00 C ATOM 138 CG TYR A 11 1.140 -3.479 -6.613 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.012 -4.542 -5.712 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.340 -2.763 -6.683 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.082 -4.885 -4.879 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.409 -3.103 -5.846 1.00 0.00 C ATOM 143 CZ TYR A 11 3.280 -4.165 -4.944 1.00 0.00 C ATOM 144 OH TYR A 11 4.335 -4.504 -4.122 1.00 0.00 O ATOM 0 H TYR A 11 1.250 -3.095 -10.154 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.004 -5.099 -8.340 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.075 -2.091 -7.860 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.957 -3.215 -6.999 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.087 -5.097 -5.660 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.441 -1.947 -7.383 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.983 -5.706 -4.185 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.333 -2.546 -5.896 1.00 0.00 H new ATOM 0 HH TYR A 11 4.091 -5.284 -3.581 1.00 0.00 H new ATOM 154 N PRO A 12 -2.218 -4.590 -9.381 1.00 0.00 N ATOM 155 CA PRO A 12 -2.275 -5.498 -8.224 1.00 0.00 C ATOM 156 C PRO A 12 -1.434 -6.760 -8.453 1.00 0.00 C ATOM 157 O PRO A 12 -1.092 -7.106 -9.567 1.00 0.00 O ATOM 158 CB PRO A 12 -3.756 -5.865 -8.122 1.00 0.00 C ATOM 159 CG PRO A 12 -4.349 -5.633 -9.534 1.00 0.00 C ATOM 160 CD PRO A 12 -3.437 -4.598 -10.215 1.00 0.00 C ATOM 0 HA PRO A 12 -1.878 -5.034 -7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.881 -6.902 -7.812 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.261 -5.247 -7.380 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.376 -6.562 -10.103 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.374 -5.268 -9.471 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.214 -4.879 -11.244 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.905 -3.614 -10.247 1.00 0.00 H new ATOM 168 N LYS A 13 -1.098 -7.441 -7.389 1.00 0.00 N ATOM 169 CA LYS A 13 -0.276 -8.677 -7.507 1.00 0.00 C ATOM 170 C LYS A 13 -1.051 -9.857 -6.910 1.00 0.00 C ATOM 171 O LYS A 13 -1.694 -9.715 -5.889 1.00 0.00 O ATOM 172 CB LYS A 13 1.026 -8.485 -6.727 1.00 0.00 C ATOM 173 CG LYS A 13 2.221 -8.698 -7.654 1.00 0.00 C ATOM 174 CD LYS A 13 3.460 -9.018 -6.815 1.00 0.00 C ATOM 175 CE LYS A 13 4.139 -10.273 -7.365 1.00 0.00 C ATOM 176 NZ LYS A 13 5.599 -10.020 -7.513 1.00 0.00 N ATOM 0 H LYS A 13 -1.361 -7.190 -6.436 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.055 -8.876 -8.556 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.060 -7.483 -6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.069 -9.188 -5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.017 -9.513 -8.348 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.394 -7.805 -8.254 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.154 -8.177 -6.836 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.177 -9.171 -5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.971 -11.115 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.706 -10.542 -8.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.063 -10.872 -7.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.749 -9.228 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.006 -9.783 -6.586 1.00 0.00 H new ATOM 190 N PRO A 14 -0.966 -10.991 -7.562 1.00 0.00 N ATOM 191 CA PRO A 14 -1.652 -12.219 -7.112 1.00 0.00 C ATOM 192 C PRO A 14 -0.897 -12.877 -5.951 1.00 0.00 C ATOM 193 O PRO A 14 -1.151 -14.011 -5.596 1.00 0.00 O ATOM 194 CB PRO A 14 -1.628 -13.117 -8.351 1.00 0.00 C ATOM 195 CG PRO A 14 -0.462 -12.610 -9.229 1.00 0.00 C ATOM 196 CD PRO A 14 -0.198 -11.153 -8.816 1.00 0.00 C ATOM 0 HA PRO A 14 -2.659 -12.028 -6.742 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.480 -14.160 -8.073 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.574 -13.062 -8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.428 -13.221 -9.081 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.719 -12.672 -10.287 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.865 -10.969 -8.660 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.533 -10.454 -9.582 1.00 0.00 H new ATOM 204 N ALA A 15 0.024 -12.174 -5.359 1.00 0.00 N ATOM 205 CA ALA A 15 0.790 -12.759 -4.223 1.00 0.00 C ATOM 206 C ALA A 15 1.837 -11.755 -3.732 1.00 0.00 C ATOM 207 O ALA A 15 2.623 -11.236 -4.500 1.00 0.00 O ATOM 208 CB ALA A 15 1.491 -14.040 -4.687 1.00 0.00 C ATOM 0 H ALA A 15 0.281 -11.220 -5.611 1.00 0.00 H new ATOM 0 HA ALA A 15 0.104 -12.991 -3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.052 -14.469 -3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.747 -14.758 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.174 -13.806 -5.504 1.00 0.00 H new ATOM 214 N CYS A 16 1.858 -11.482 -2.455 1.00 0.00 N ATOM 215 CA CYS A 16 2.858 -10.517 -1.912 1.00 0.00 C ATOM 216 C CYS A 16 3.818 -11.252 -0.980 1.00 0.00 C ATOM 217 O CYS A 16 3.509 -12.309 -0.464 1.00 0.00 O ATOM 218 CB CYS A 16 2.153 -9.425 -1.102 1.00 0.00 C ATOM 219 SG CYS A 16 3.390 -8.245 -0.504 1.00 0.00 S ATOM 0 H CYS A 16 1.226 -11.886 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 16 3.398 -10.070 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.414 -8.915 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.616 -9.866 -0.262 1.00 0.00 H new ATOM 224 N THR A 17 4.969 -10.692 -0.737 1.00 0.00 N ATOM 225 CA THR A 17 5.927 -11.350 0.190 1.00 0.00 C ATOM 226 C THR A 17 5.261 -11.444 1.563 1.00 0.00 C ATOM 227 O THR A 17 4.071 -11.239 1.692 1.00 0.00 O ATOM 228 CB THR A 17 7.205 -10.513 0.293 1.00 0.00 C ATOM 229 OG1 THR A 17 6.920 -9.168 -0.065 1.00 0.00 O ATOM 230 CG2 THR A 17 8.268 -11.078 -0.650 1.00 0.00 C ATOM 0 H THR A 17 5.286 -9.810 -1.139 1.00 0.00 H new ATOM 0 HA THR A 17 6.190 -12.343 -0.176 1.00 0.00 H new ATOM 0 HB THR A 17 7.577 -10.546 1.317 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.730 -8.625 0.031 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.176 -10.480 -0.574 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.488 -12.109 -0.374 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.898 -11.048 -1.675 1.00 0.00 H new ATOM 238 N LEU A 18 6.003 -11.741 2.591 1.00 0.00 N ATOM 239 CA LEU A 18 5.371 -11.829 3.936 1.00 0.00 C ATOM 240 C LEU A 18 5.886 -10.694 4.821 1.00 0.00 C ATOM 241 O LEU A 18 5.288 -10.364 5.826 1.00 0.00 O ATOM 242 CB LEU A 18 5.692 -13.180 4.580 1.00 0.00 C ATOM 243 CG LEU A 18 7.207 -13.352 4.695 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.579 -13.621 6.155 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.649 -14.534 3.830 1.00 0.00 C ATOM 0 H LEU A 18 7.006 -11.924 2.561 1.00 0.00 H new ATOM 0 HA LEU A 18 4.290 -11.739 3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.234 -13.241 5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.269 -13.988 3.982 1.00 0.00 H new ATOM 0 HG LEU A 18 7.705 -12.444 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.659 -13.744 6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.260 -12.781 6.772 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.083 -14.530 6.495 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.729 -14.659 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.152 -15.442 4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.382 -14.344 2.791 1.00 0.00 H new ATOM 257 N GLU A 19 6.980 -10.081 4.453 1.00 0.00 N ATOM 258 CA GLU A 19 7.506 -8.964 5.267 1.00 0.00 C ATOM 259 C GLU A 19 6.343 -8.043 5.606 1.00 0.00 C ATOM 260 O GLU A 19 5.483 -7.778 4.791 1.00 0.00 O ATOM 261 CB GLU A 19 8.577 -8.208 4.478 1.00 0.00 C ATOM 262 CG GLU A 19 7.961 -7.555 3.240 1.00 0.00 C ATOM 263 CD GLU A 19 8.532 -8.208 1.979 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.094 -9.284 2.095 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.397 -7.619 0.919 1.00 0.00 O ATOM 0 H GLU A 19 7.527 -10.311 3.623 1.00 0.00 H new ATOM 0 HA GLU A 19 7.962 -9.338 6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.034 -7.447 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.370 -8.893 4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.877 -7.665 3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.173 -6.486 3.236 1.00 0.00 H new ATOM 272 N TYR A 20 6.289 -7.591 6.813 1.00 0.00 N ATOM 273 CA TYR A 20 5.150 -6.723 7.226 1.00 0.00 C ATOM 274 C TYR A 20 5.514 -5.247 7.134 1.00 0.00 C ATOM 275 O TYR A 20 6.563 -4.806 7.559 1.00 0.00 O ATOM 276 CB TYR A 20 4.741 -7.062 8.655 1.00 0.00 C ATOM 277 CG TYR A 20 3.371 -6.491 8.955 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.313 -6.659 8.045 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.157 -5.798 10.153 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.051 -6.132 8.339 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.892 -5.273 10.443 1.00 0.00 C ATOM 282 CZ TYR A 20 0.839 -5.439 9.537 1.00 0.00 C ATOM 283 OH TYR A 20 -0.408 -4.920 9.822 1.00 0.00 O ATOM 0 H TYR A 20 6.980 -7.780 7.539 1.00 0.00 H new ATOM 0 HA TYR A 20 4.318 -6.909 6.547 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.730 -8.143 8.791 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.472 -6.660 9.356 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.474 -7.194 7.121 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.969 -5.668 10.854 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.238 -6.260 7.640 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.729 -4.739 11.367 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.384 -4.470 10.692 1.00 0.00 H new ATOM 293 N ARG A 21 4.616 -4.490 6.585 1.00 0.00 N ATOM 294 CA ARG A 21 4.807 -3.022 6.437 1.00 0.00 C ATOM 295 C ARG A 21 3.424 -2.420 6.213 1.00 0.00 C ATOM 296 O ARG A 21 3.079 -2.061 5.106 1.00 0.00 O ATOM 297 CB ARG A 21 5.700 -2.735 5.227 1.00 0.00 C ATOM 298 CG ARG A 21 7.163 -2.936 5.618 1.00 0.00 C ATOM 299 CD ARG A 21 7.991 -1.749 5.121 1.00 0.00 C ATOM 300 NE ARG A 21 9.311 -2.236 4.629 1.00 0.00 N ATOM 301 CZ ARG A 21 9.880 -1.661 3.604 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.551 -0.441 3.276 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.778 -2.306 2.910 1.00 0.00 N ATOM 0 H ARG A 21 3.729 -4.836 6.220 1.00 0.00 H new ATOM 0 HA ARG A 21 5.283 -2.596 7.320 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.438 -3.398 4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.542 -1.714 4.878 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.252 -3.028 6.700 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.542 -3.863 5.188 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.461 -1.232 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.134 -1.029 5.927 1.00 0.00 H new ATOM 0 HE ARG A 21 9.770 -3.019 5.094 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.850 0.062 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.995 0.009 2.476 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.035 -3.259 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.223 -1.857 2.109 1.00 0.00 H new ATOM 317 N PRO A 22 2.655 -2.372 7.269 1.00 0.00 N ATOM 318 CA PRO A 22 1.265 -1.890 7.218 1.00 0.00 C ATOM 319 C PRO A 22 1.166 -0.433 6.813 1.00 0.00 C ATOM 320 O PRO A 22 1.669 0.438 7.481 1.00 0.00 O ATOM 321 CB PRO A 22 0.741 -2.117 8.643 1.00 0.00 C ATOM 322 CG PRO A 22 1.988 -2.234 9.543 1.00 0.00 C ATOM 323 CD PRO A 22 3.119 -2.736 8.627 1.00 0.00 C ATOM 0 HA PRO A 22 0.682 -2.417 6.463 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.107 -1.290 8.961 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.136 -3.022 8.696 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.242 -1.271 9.987 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.813 -2.928 10.365 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.070 -2.260 8.867 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.267 -3.811 8.725 1.00 0.00 H new ATOM 331 N LEU A 23 0.506 -0.158 5.722 1.00 0.00 N ATOM 332 CA LEU A 23 0.363 1.249 5.303 1.00 0.00 C ATOM 333 C LEU A 23 -1.071 1.695 5.542 1.00 0.00 C ATOM 334 O LEU A 23 -2.016 1.042 5.144 1.00 0.00 O ATOM 335 CB LEU A 23 0.699 1.366 3.829 1.00 0.00 C ATOM 336 CG LEU A 23 1.958 0.560 3.569 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.645 -0.557 2.585 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.027 1.479 2.997 1.00 0.00 C ATOM 0 H LEU A 23 0.065 -0.846 5.112 1.00 0.00 H new ATOM 0 HA LEU A 23 1.040 1.881 5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.124 0.993 3.220 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.851 2.410 3.555 1.00 0.00 H new ATOM 0 HG LEU A 23 2.321 0.122 4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.547 -1.138 2.396 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.876 -1.206 3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.287 -0.128 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.935 0.907 2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.671 1.914 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.242 2.275 3.710 1.00 0.00 H new ATOM 350 N CYS A 24 -1.235 2.815 6.172 1.00 0.00 N ATOM 351 CA CYS A 24 -2.607 3.331 6.419 1.00 0.00 C ATOM 352 C CYS A 24 -3.064 3.967 5.120 1.00 0.00 C ATOM 353 O CYS A 24 -2.594 5.022 4.749 1.00 0.00 O ATOM 354 CB CYS A 24 -2.555 4.390 7.524 1.00 0.00 C ATOM 355 SG CYS A 24 -3.963 5.531 7.399 1.00 0.00 S ATOM 0 H CYS A 24 -0.479 3.400 6.529 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.287 2.539 6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.562 3.904 8.499 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.622 4.949 7.453 1.00 0.00 H new ATOM 360 N GLY A 25 -3.949 3.344 4.406 1.00 0.00 N ATOM 361 CA GLY A 25 -4.366 3.956 3.129 1.00 0.00 C ATOM 362 C GLY A 25 -4.941 5.345 3.411 1.00 0.00 C ATOM 363 O GLY A 25 -4.722 5.913 4.461 1.00 0.00 O ATOM 0 H GLY A 25 -4.392 2.457 4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.516 4.030 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.112 3.332 2.637 1.00 0.00 H new ATOM 367 N SER A 26 -5.674 5.903 2.485 1.00 0.00 N ATOM 368 CA SER A 26 -6.254 7.256 2.715 1.00 0.00 C ATOM 369 C SER A 26 -7.614 7.113 3.395 1.00 0.00 C ATOM 370 O SER A 26 -7.982 7.904 4.240 1.00 0.00 O ATOM 371 CB SER A 26 -6.405 7.974 1.376 1.00 0.00 C ATOM 372 OG SER A 26 -6.535 7.009 0.346 1.00 0.00 O ATOM 0 H SER A 26 -5.895 5.482 1.583 1.00 0.00 H new ATOM 0 HA SER A 26 -5.595 7.839 3.358 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.279 8.625 1.394 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.539 8.609 1.190 1.00 0.00 H new ATOM 0 HG SER A 26 -5.657 6.620 0.150 1.00 0.00 H new ATOM 378 N ASP A 27 -8.359 6.096 3.051 1.00 0.00 N ATOM 379 CA ASP A 27 -9.683 5.894 3.702 1.00 0.00 C ATOM 380 C ASP A 27 -9.467 5.641 5.199 1.00 0.00 C ATOM 381 O ASP A 27 -10.397 5.672 5.978 1.00 0.00 O ATOM 382 CB ASP A 27 -10.393 4.693 3.070 1.00 0.00 C ATOM 383 CG ASP A 27 -9.401 3.542 2.888 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.293 3.655 3.383 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.769 2.566 2.255 1.00 0.00 O ATOM 0 H ASP A 27 -8.108 5.399 2.350 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.301 6.781 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.222 4.375 3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.817 4.975 2.107 1.00 0.00 H new ATOM 390 N ASN A 28 -8.234 5.396 5.587 1.00 0.00 N ATOM 391 CA ASN A 28 -7.886 5.139 7.021 1.00 0.00 C ATOM 392 C ASN A 28 -7.924 3.635 7.304 1.00 0.00 C ATOM 393 O ASN A 28 -7.957 3.207 8.440 1.00 0.00 O ATOM 394 CB ASN A 28 -8.833 5.919 7.966 1.00 0.00 C ATOM 395 CG ASN A 28 -9.863 4.993 8.640 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.440 4.041 7.954 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -10.145 5.142 9.813 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.437 5.363 4.951 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.874 5.497 7.210 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.245 6.426 8.731 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.354 6.691 7.401 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.699 5.882 10.355 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.828 4.527 10.256 1.00 0.00 H new ATOM 404 N LYS A 29 -7.907 2.832 6.278 1.00 0.00 N ATOM 405 CA LYS A 29 -7.927 1.369 6.482 1.00 0.00 C ATOM 406 C LYS A 29 -6.503 0.843 6.352 1.00 0.00 C ATOM 407 O LYS A 29 -5.855 1.011 5.338 1.00 0.00 O ATOM 408 CB LYS A 29 -8.805 0.726 5.420 1.00 0.00 C ATOM 409 CG LYS A 29 -8.939 -0.760 5.715 1.00 0.00 C ATOM 410 CD LYS A 29 -10.203 -1.303 5.047 1.00 0.00 C ATOM 411 CE LYS A 29 -10.222 -2.829 5.148 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.336 -3.405 4.098 1.00 0.00 N ATOM 0 H LYS A 29 -7.880 3.134 5.304 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.324 1.131 7.469 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.788 1.197 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.370 0.875 4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.063 -1.295 5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.985 -0.925 6.791 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.088 -0.886 5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.234 -0.997 4.001 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.886 -3.143 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.239 -3.200 5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.451 -4.438 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.592 -3.008 3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.346 -3.171 4.313 1.00 0.00 H new ATOM 426 N THR A 30 -6.010 0.217 7.375 1.00 0.00 N ATOM 427 CA THR A 30 -4.621 -0.314 7.321 1.00 0.00 C ATOM 428 C THR A 30 -4.502 -1.306 6.164 1.00 0.00 C ATOM 429 O THR A 30 -5.472 -1.895 5.729 1.00 0.00 O ATOM 430 CB THR A 30 -4.293 -1.039 8.632 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.370 -0.119 9.712 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.880 -1.629 8.557 1.00 0.00 C ATOM 0 H THR A 30 -6.507 0.048 8.250 1.00 0.00 H new ATOM 0 HA THR A 30 -3.927 0.514 7.176 1.00 0.00 H new ATOM 0 HB THR A 30 -5.010 -1.845 8.789 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.162 -0.581 10.551 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.650 -2.143 9.490 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.825 -2.336 7.730 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.159 -0.827 8.398 1.00 0.00 H new ATOM 440 N TYR A 31 -3.311 -1.519 5.693 1.00 0.00 N ATOM 441 CA TYR A 31 -3.095 -2.496 4.598 1.00 0.00 C ATOM 442 C TYR A 31 -1.988 -3.435 5.066 1.00 0.00 C ATOM 443 O TYR A 31 -0.958 -2.982 5.511 1.00 0.00 O ATOM 444 CB TYR A 31 -2.684 -1.778 3.303 1.00 0.00 C ATOM 445 CG TYR A 31 -3.922 -1.442 2.503 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.607 -2.449 1.813 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.385 -0.122 2.453 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.754 -2.136 1.074 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.532 0.192 1.713 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.216 -0.815 1.023 1.00 0.00 C ATOM 451 OH TYR A 31 -7.346 -0.508 0.293 1.00 0.00 O ATOM 0 H TYR A 31 -2.467 -1.052 6.024 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.010 -3.047 4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.131 -0.869 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.020 -2.413 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.250 -3.468 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.857 0.655 2.986 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.283 -2.914 0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.888 1.211 1.675 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.530 0.452 0.364 1.00 0.00 H new ATOM 461 N GLY A 32 -2.208 -4.729 5.015 1.00 0.00 N ATOM 462 CA GLY A 32 -1.172 -5.687 5.514 1.00 0.00 C ATOM 463 C GLY A 32 0.221 -5.161 5.200 1.00 0.00 C ATOM 464 O GLY A 32 1.056 -5.033 6.069 1.00 0.00 O ATOM 0 H GLY A 32 -3.057 -5.160 4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.283 -5.827 6.589 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.314 -6.663 5.050 1.00 0.00 H new ATOM 468 N ASN A 33 0.485 -4.830 3.974 1.00 0.00 N ATOM 469 CA ASN A 33 1.832 -4.297 3.664 1.00 0.00 C ATOM 470 C ASN A 33 1.822 -3.531 2.347 1.00 0.00 C ATOM 471 O ASN A 33 0.786 -3.174 1.823 1.00 0.00 O ATOM 472 CB ASN A 33 2.867 -5.429 3.636 1.00 0.00 C ATOM 473 CG ASN A 33 2.467 -6.502 2.630 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.513 -6.345 1.897 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.174 -7.598 2.569 1.00 0.00 N ATOM 0 H ASN A 33 -0.159 -4.903 3.186 1.00 0.00 H new ATOM 0 HA ASN A 33 2.115 -3.600 4.453 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.846 -5.027 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.957 -5.870 4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.926 -8.329 1.902 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.975 -7.723 3.188 1.00 0.00 H new ATOM 482 N LYS A 34 2.981 -3.231 1.845 1.00 0.00 N ATOM 483 CA LYS A 34 3.085 -2.430 0.597 1.00 0.00 C ATOM 484 C LYS A 34 2.210 -2.993 -0.519 1.00 0.00 C ATOM 485 O LYS A 34 1.607 -2.250 -1.261 1.00 0.00 O ATOM 486 CB LYS A 34 4.543 -2.411 0.136 1.00 0.00 C ATOM 487 CG LYS A 34 5.202 -3.755 0.475 1.00 0.00 C ATOM 488 CD LYS A 34 6.381 -3.998 -0.468 1.00 0.00 C ATOM 489 CE LYS A 34 5.863 -4.249 -1.886 1.00 0.00 C ATOM 490 NZ LYS A 34 7.017 -4.450 -2.807 1.00 0.00 N ATOM 0 H LYS A 34 3.874 -3.510 2.251 1.00 0.00 H new ATOM 0 HA LYS A 34 2.736 -1.421 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.594 -2.229 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.080 -1.597 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.545 -3.753 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.475 -4.562 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.048 -3.136 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.963 -4.854 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.217 -5.126 -1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.260 -3.404 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.669 -4.553 -3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.653 -3.629 -2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.535 -5.309 -2.532 1.00 0.00 H new ATOM 504 N CYS A 35 2.138 -4.277 -0.673 1.00 0.00 N ATOM 505 CA CYS A 35 1.303 -4.821 -1.763 1.00 0.00 C ATOM 506 C CYS A 35 -0.164 -4.519 -1.485 1.00 0.00 C ATOM 507 O CYS A 35 -0.809 -3.791 -2.211 1.00 0.00 O ATOM 508 CB CYS A 35 1.506 -6.326 -1.841 1.00 0.00 C ATOM 509 SG CYS A 35 3.271 -6.699 -1.791 1.00 0.00 S ATOM 0 H CYS A 35 2.617 -4.968 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 35 1.590 -4.361 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.996 -6.816 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.067 -6.716 -2.759 1.00 0.00 H new ATOM 514 N ASN A 36 -0.699 -5.088 -0.449 1.00 0.00 N ATOM 515 CA ASN A 36 -2.132 -4.859 -0.124 1.00 0.00 C ATOM 516 C ASN A 36 -2.459 -3.362 -0.179 1.00 0.00 C ATOM 517 O ASN A 36 -3.578 -2.982 -0.465 1.00 0.00 O ATOM 518 CB ASN A 36 -2.432 -5.419 1.265 1.00 0.00 C ATOM 519 CG ASN A 36 -2.361 -6.945 1.197 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.370 -7.609 1.063 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.200 -7.531 1.281 1.00 0.00 N ATOM 0 H ASN A 36 -0.204 -5.707 0.193 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.754 -5.370 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.713 -5.038 1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.420 -5.100 1.597 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.137 -8.548 1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.354 -6.973 1.393 1.00 0.00 H new ATOM 528 N PHE A 37 -1.508 -2.501 0.076 1.00 0.00 N ATOM 529 CA PHE A 37 -1.808 -1.039 0.017 1.00 0.00 C ATOM 530 C PHE A 37 -1.894 -0.589 -1.433 1.00 0.00 C ATOM 531 O PHE A 37 -2.870 -0.022 -1.885 1.00 0.00 O ATOM 532 CB PHE A 37 -0.686 -0.237 0.689 1.00 0.00 C ATOM 533 CG PHE A 37 -0.944 1.228 0.488 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.217 1.762 0.686 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.099 2.038 0.055 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.449 3.128 0.446 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.121 3.400 -0.178 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.397 3.943 0.015 1.00 0.00 C ATOM 0 H PHE A 37 -0.547 -2.743 0.320 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.754 -0.866 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.643 -0.469 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.279 -0.511 0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.023 1.127 1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.081 1.616 -0.102 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.434 3.546 0.594 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.692 4.031 -0.506 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.569 4.993 -0.169 1.00 0.00 H new ATOM 548 N CYS A 38 -0.840 -0.814 -2.133 1.00 0.00 N ATOM 549 CA CYS A 38 -0.748 -0.392 -3.559 1.00 0.00 C ATOM 550 C CYS A 38 -1.919 -0.934 -4.378 1.00 0.00 C ATOM 551 O CYS A 38 -2.615 -0.181 -5.015 1.00 0.00 O ATOM 552 CB CYS A 38 0.563 -0.887 -4.169 1.00 0.00 C ATOM 553 SG CYS A 38 0.558 -0.531 -5.938 1.00 0.00 S ATOM 0 H CYS A 38 -0.008 -1.285 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.782 0.697 -3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.410 -0.398 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.676 -1.958 -4.001 1.00 0.00 H new ATOM 558 N ASN A 39 -2.128 -2.224 -4.404 1.00 0.00 N ATOM 559 CA ASN A 39 -3.255 -2.761 -5.228 1.00 0.00 C ATOM 560 C ASN A 39 -4.471 -1.857 -5.045 1.00 0.00 C ATOM 561 O ASN A 39 -5.231 -1.637 -5.960 1.00 0.00 O ATOM 562 CB ASN A 39 -3.624 -4.197 -4.819 1.00 0.00 C ATOM 563 CG ASN A 39 -2.828 -4.646 -3.598 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.077 -4.191 -2.504 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.876 -5.526 -3.743 1.00 0.00 N ATOM 0 H ASN A 39 -1.579 -2.920 -3.900 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.940 -2.781 -6.271 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.691 -4.253 -4.601 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.432 -4.875 -5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.338 -5.833 -2.933 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.670 -5.907 -4.667 1.00 0.00 H new ATOM 572 N ALA A 40 -4.638 -1.298 -3.880 1.00 0.00 N ATOM 573 CA ALA A 40 -5.784 -0.378 -3.665 1.00 0.00 C ATOM 574 C ALA A 40 -5.536 0.864 -4.514 1.00 0.00 C ATOM 575 O ALA A 40 -6.385 1.312 -5.257 1.00 0.00 O ATOM 576 CB ALA A 40 -5.854 0.010 -2.186 1.00 0.00 C ATOM 0 H ALA A 40 -4.032 -1.439 -3.071 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.724 -0.853 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.695 0.685 -2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.989 -0.886 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.929 0.508 -1.896 1.00 0.00 H new ATOM 582 N VAL A 41 -4.358 1.404 -4.407 1.00 0.00 N ATOM 583 CA VAL A 41 -3.988 2.607 -5.200 1.00 0.00 C ATOM 584 C VAL A 41 -4.164 2.330 -6.698 1.00 0.00 C ATOM 585 O VAL A 41 -4.950 2.966 -7.371 1.00 0.00 O ATOM 586 CB VAL A 41 -2.517 2.922 -4.929 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.062 4.088 -5.808 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.341 3.278 -3.452 1.00 0.00 C ATOM 0 H VAL A 41 -3.622 1.057 -3.792 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.627 3.443 -4.916 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.909 2.049 -5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.013 4.306 -5.609 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.184 3.822 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.664 4.969 -5.585 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.293 3.503 -3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.951 4.149 -3.213 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.653 2.436 -2.835 1.00 0.00 H new ATOM 598 N VAL A 42 -3.405 1.407 -7.225 1.00 0.00 N ATOM 599 CA VAL A 42 -3.472 1.094 -8.671 1.00 0.00 C ATOM 600 C VAL A 42 -4.879 0.638 -9.092 1.00 0.00 C ATOM 601 O VAL A 42 -5.239 0.751 -10.246 1.00 0.00 O ATOM 602 CB VAL A 42 -2.436 0.006 -8.983 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.505 -1.120 -7.948 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.700 -0.557 -10.371 1.00 0.00 C ATOM 0 H VAL A 42 -2.731 0.850 -6.700 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.251 1.998 -9.239 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.440 0.448 -8.946 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.762 -1.881 -8.188 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.303 -0.715 -6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.499 -1.567 -7.962 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.965 -1.330 -10.596 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.701 -0.987 -10.405 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.623 0.242 -11.108 1.00 0.00 H new ATOM 614 N GLU A 43 -5.689 0.145 -8.193 1.00 0.00 N ATOM 615 CA GLU A 43 -7.052 -0.272 -8.611 1.00 0.00 C ATOM 616 C GLU A 43 -7.991 0.914 -8.444 1.00 0.00 C ATOM 617 O GLU A 43 -9.070 0.953 -9.000 1.00 0.00 O ATOM 618 CB GLU A 43 -7.534 -1.437 -7.753 1.00 0.00 C ATOM 619 CG GLU A 43 -8.312 -2.406 -8.629 1.00 0.00 C ATOM 620 CD GLU A 43 -9.510 -1.685 -9.251 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.318 -1.013 -10.252 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.599 -1.817 -8.716 1.00 0.00 O ATOM 0 H GLU A 43 -5.469 0.016 -7.205 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.035 -0.595 -9.652 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.685 -1.943 -7.293 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.165 -1.072 -6.942 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.666 -2.803 -9.412 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.653 -3.255 -8.036 1.00 0.00 H new ATOM 629 N SER A 44 -7.582 1.884 -7.680 1.00 0.00 N ATOM 630 CA SER A 44 -8.442 3.076 -7.473 1.00 0.00 C ATOM 631 C SER A 44 -7.919 4.237 -8.324 1.00 0.00 C ATOM 632 O SER A 44 -8.061 5.387 -7.969 1.00 0.00 O ATOM 633 CB SER A 44 -8.420 3.467 -5.995 1.00 0.00 C ATOM 634 OG SER A 44 -7.248 4.224 -5.728 1.00 0.00 O ATOM 0 H SER A 44 -6.688 1.902 -7.190 1.00 0.00 H new ATOM 0 HA SER A 44 -9.465 2.845 -7.770 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.307 4.050 -5.748 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.440 2.574 -5.370 1.00 0.00 H new ATOM 0 HG SER A 44 -6.483 3.814 -6.182 1.00 0.00 H new ATOM 640 N ASN A 45 -7.305 3.944 -9.441 1.00 0.00 N ATOM 641 CA ASN A 45 -6.763 5.025 -10.315 1.00 0.00 C ATOM 642 C ASN A 45 -6.026 6.049 -9.447 1.00 0.00 C ATOM 643 O ASN A 45 -6.297 7.233 -9.493 1.00 0.00 O ATOM 644 CB ASN A 45 -7.894 5.721 -11.091 1.00 0.00 C ATOM 645 CG ASN A 45 -9.147 5.844 -10.222 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.831 4.868 -9.982 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.478 7.007 -9.735 1.00 0.00 N ATOM 0 H ASN A 45 -7.155 2.996 -9.787 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.076 4.583 -11.037 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.568 6.711 -11.410 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.125 5.155 -11.993 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.311 7.098 -9.153 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.904 7.826 -9.936 1.00 0.00 H new ATOM 654 N GLY A 46 -5.094 5.588 -8.658 1.00 0.00 N ATOM 655 CA GLY A 46 -4.316 6.504 -7.772 1.00 0.00 C ATOM 656 C GLY A 46 -5.220 7.595 -7.202 1.00 0.00 C ATOM 657 O GLY A 46 -4.862 8.755 -7.152 1.00 0.00 O ATOM 0 H GLY A 46 -4.835 4.604 -8.588 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.865 5.936 -6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.500 6.957 -8.335 1.00 0.00 H new ATOM 661 N THR A 47 -6.377 7.218 -6.740 1.00 0.00 N ATOM 662 CA THR A 47 -7.307 8.210 -6.132 1.00 0.00 C ATOM 663 C THR A 47 -7.382 7.934 -4.629 1.00 0.00 C ATOM 664 O THR A 47 -7.948 8.692 -3.867 1.00 0.00 O ATOM 665 CB THR A 47 -8.699 8.062 -6.753 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.500 9.176 -6.383 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.353 6.771 -6.254 1.00 0.00 C ATOM 0 H THR A 47 -6.722 6.258 -6.757 1.00 0.00 H new ATOM 0 HA THR A 47 -6.949 9.223 -6.313 1.00 0.00 H new ATOM 0 HB THR A 47 -8.609 8.021 -7.839 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.350 9.387 -5.438 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.343 6.670 -6.698 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.738 5.918 -6.540 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.444 6.805 -5.168 1.00 0.00 H new ATOM 675 N LEU A 48 -6.808 6.839 -4.206 1.00 0.00 N ATOM 676 CA LEU A 48 -6.817 6.464 -2.781 1.00 0.00 C ATOM 677 C LEU A 48 -5.706 7.226 -2.058 1.00 0.00 C ATOM 678 O LEU A 48 -5.930 8.259 -1.460 1.00 0.00 O ATOM 679 CB LEU A 48 -6.580 4.948 -2.730 1.00 0.00 C ATOM 680 CG LEU A 48 -6.045 4.494 -1.377 1.00 0.00 C ATOM 681 CD1 LEU A 48 -7.215 4.219 -0.446 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.233 3.212 -1.584 1.00 0.00 C ATOM 0 H LEU A 48 -6.323 6.178 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.759 6.713 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.515 4.429 -2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.874 4.666 -3.511 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.413 5.265 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.839 3.894 0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.802 5.129 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.843 3.437 -0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.841 2.871 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.874 2.440 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.405 3.412 -2.264 1.00 0.00 H new ATOM 694 N THR A 49 -4.514 6.711 -2.104 1.00 0.00 N ATOM 695 CA THR A 49 -3.369 7.357 -1.420 1.00 0.00 C ATOM 696 C THR A 49 -3.437 6.999 0.056 1.00 0.00 C ATOM 697 O THR A 49 -4.378 6.397 0.506 1.00 0.00 O ATOM 698 CB THR A 49 -3.422 8.875 -1.577 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.164 9.438 -0.506 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.070 9.254 -2.905 1.00 0.00 C ATOM 0 H THR A 49 -4.282 5.850 -2.599 1.00 0.00 H new ATOM 0 HA THR A 49 -2.438 7.004 -1.864 1.00 0.00 H new ATOM 0 HB THR A 49 -2.404 9.264 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.121 9.386 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.099 10.340 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.489 8.834 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.086 8.860 -2.940 1.00 0.00 H new ATOM 708 N LEU A 50 -2.436 7.327 0.804 1.00 0.00 N ATOM 709 CA LEU A 50 -2.446 6.972 2.238 1.00 0.00 C ATOM 710 C LEU A 50 -2.212 8.222 3.098 1.00 0.00 C ATOM 711 O LEU A 50 -1.942 9.292 2.591 1.00 0.00 O ATOM 712 CB LEU A 50 -1.375 5.893 2.423 1.00 0.00 C ATOM 713 CG LEU A 50 -0.231 6.313 3.342 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.296 5.055 3.994 1.00 0.00 C ATOM 715 CD2 LEU A 50 0.887 6.960 2.515 1.00 0.00 C ATOM 0 H LEU A 50 -1.607 7.828 0.484 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.409 6.579 2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.843 4.995 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.967 5.628 1.448 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.575 7.031 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.119 5.309 4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.502 4.579 4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.651 4.368 3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.702 7.258 3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.258 6.244 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.497 7.838 2.000 1.00 0.00 H new ATOM 727 N SER A 51 -2.304 8.092 4.399 1.00 0.00 N ATOM 728 CA SER A 51 -2.078 9.267 5.277 1.00 0.00 C ATOM 729 C SER A 51 -0.713 9.101 5.929 1.00 0.00 C ATOM 730 O SER A 51 0.000 10.054 6.174 1.00 0.00 O ATOM 731 CB SER A 51 -3.126 9.333 6.398 1.00 0.00 C ATOM 732 OG SER A 51 -3.527 10.682 6.593 1.00 0.00 O ATOM 0 H SER A 51 -2.526 7.222 4.884 1.00 0.00 H new ATOM 0 HA SER A 51 -2.144 10.175 4.677 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.989 8.720 6.140 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.712 8.928 7.322 1.00 0.00 H new ATOM 0 HG SER A 51 -4.197 10.724 7.307 1.00 0.00 H new ATOM 738 N HIS A 52 -0.358 7.883 6.227 1.00 0.00 N ATOM 739 CA HIS A 52 0.946 7.625 6.883 1.00 0.00 C ATOM 740 C HIS A 52 1.278 6.139 6.792 1.00 0.00 C ATOM 741 O HIS A 52 0.420 5.310 6.562 1.00 0.00 O ATOM 742 CB HIS A 52 0.846 8.015 8.353 1.00 0.00 C ATOM 743 CG HIS A 52 -0.142 7.106 9.039 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.157 6.464 10.232 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.418 6.703 8.707 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.911 5.718 10.569 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.897 5.831 9.679 1.00 0.00 N ATOM 0 H HIS A 52 -0.921 7.053 6.042 1.00 0.00 H new ATOM 0 HA HIS A 52 1.724 8.207 6.389 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.823 7.937 8.830 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.528 9.054 8.446 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.962 7.016 7.828 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.963 5.102 11.454 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.809 5.375 9.705 1.00 0.00 H new ATOM 755 N PHE A 53 2.516 5.796 6.989 1.00 0.00 N ATOM 756 CA PHE A 53 2.907 4.363 6.934 1.00 0.00 C ATOM 757 C PHE A 53 2.510 3.688 8.249 1.00 0.00 C ATOM 758 O PHE A 53 2.005 4.321 9.157 1.00 0.00 O ATOM 759 CB PHE A 53 4.418 4.250 6.736 1.00 0.00 C ATOM 760 CG PHE A 53 4.781 4.695 5.339 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.849 6.059 5.039 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.049 3.743 4.347 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.186 6.474 3.745 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.388 4.158 3.053 1.00 0.00 C ATOM 765 CZ PHE A 53 5.455 5.524 2.752 1.00 0.00 C ATOM 0 H PHE A 53 3.276 6.447 7.186 1.00 0.00 H new ATOM 0 HA PHE A 53 2.400 3.875 6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.938 4.864 7.471 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.740 3.221 6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.642 6.792 5.805 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.994 2.690 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.239 7.527 3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.598 3.425 2.288 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.714 5.845 1.754 1.00 0.00 H new ATOM 775 N GLY A 54 2.733 2.411 8.358 1.00 0.00 N ATOM 776 CA GLY A 54 2.371 1.688 9.609 1.00 0.00 C ATOM 777 C GLY A 54 0.855 1.467 9.660 1.00 0.00 C ATOM 778 O GLY A 54 0.150 1.669 8.691 1.00 0.00 O ATOM 0 H GLY A 54 3.153 1.832 7.631 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.889 0.730 9.649 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.694 2.262 10.478 1.00 0.00 H new ATOM 782 N LYS A 55 0.350 1.063 10.790 1.00 0.00 N ATOM 783 CA LYS A 55 -1.118 0.835 10.917 1.00 0.00 C ATOM 784 C LYS A 55 -1.822 2.158 11.221 1.00 0.00 C ATOM 785 O LYS A 55 -1.325 2.984 11.959 1.00 0.00 O ATOM 786 CB LYS A 55 -1.398 -0.158 12.051 1.00 0.00 C ATOM 787 CG LYS A 55 -0.158 -1.018 12.315 1.00 0.00 C ATOM 788 CD LYS A 55 -0.581 -2.334 12.969 1.00 0.00 C ATOM 789 CE LYS A 55 -0.353 -2.248 14.480 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.652 -1.992 15.164 1.00 0.00 N ATOM 0 H LYS A 55 0.891 0.880 11.635 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.494 0.428 9.978 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.676 0.381 12.957 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.242 -0.795 11.787 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.366 -1.216 11.380 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.537 -0.484 12.963 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.632 -2.536 12.760 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.008 -3.161 12.550 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.086 -3.176 14.846 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.354 -1.450 14.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.498 -1.933 16.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.053 -1.095 14.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.312 -2.768 14.957 1.00 0.00 H new ATOM 804 N CYS A 56 -2.979 2.358 10.656 1.00 0.00 N ATOM 805 CA CYS A 56 -3.729 3.622 10.904 1.00 0.00 C ATOM 806 C CYS A 56 -4.466 3.524 12.241 1.00 0.00 C ATOM 807 O CYS A 56 -5.071 4.508 12.634 1.00 0.00 O ATOM 808 CB CYS A 56 -4.741 3.835 9.776 1.00 0.00 C ATOM 809 SG CYS A 56 -4.729 5.571 9.267 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.415 2.468 12.849 1.00 0.00 O ATOM 0 H CYS A 56 -3.440 1.698 10.030 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.034 4.461 10.936 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.495 3.196 8.928 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.739 3.551 10.111 1.00 0.00 H new