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 44 SER OG : rot -98:sc= 0.0559 USER MOD Set 1.2: A 47 THR OG1 : rot -84:sc= 0.331 USER MOD Set 2.1: A 17 THR OG1 : rot 160:sc= 0.349 USER MOD Set 2.2: A 33 ASN : amide:sc= -5.49! C(o=-18!,f=-36!) USER MOD Set 2.3: A 36 ASN : amide:sc= -12.8! C(o=-18!,f=-28!) USER MOD Set 3.1: A 29 LYS NZ :NH3+ -118:sc= 0.638 (180deg=0) USER MOD Set 3.2: A 31 TYR OH : rot 30:sc= 0.138 USER MOD Set 4.1: A 26 SER OG : rot 180:sc= -0.139 USER MOD Set 4.2: A 49 THR OG1 : rot 180:sc= -0.576 USER MOD Single : A 9 SER OG : rot 30:sc= 1.06 USER MOD Single : A 11 TYR OH : rot -30:sc= -1.04 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 120:sc= -0.0623 USER MOD Single : A 28 ASN : amide:sc= -3.16! C(o=-3.2!,f=-2.9!) USER MOD Single : A 30 THR OG1 : rot -3:sc= 1.7 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.97! C(o=-2!,f=-4.6!) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.102 F(o=-0.72,f=-0.1) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.83! C(o=-9.8!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.497 5.602 -1.789 1.00 0.00 N ATOM 70 CA VAL A 6 4.656 4.165 -2.146 1.00 0.00 C ATOM 71 C VAL A 6 4.507 3.990 -3.660 1.00 0.00 C ATOM 72 O VAL A 6 3.698 4.641 -4.293 1.00 0.00 O ATOM 73 CB VAL A 6 3.589 3.330 -1.436 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.654 1.888 -1.943 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.844 3.348 0.074 1.00 0.00 C ATOM 0 HA VAL A 6 5.645 3.831 -1.834 1.00 0.00 H new ATOM 0 HB VAL A 6 2.604 3.748 -1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.895 1.290 -1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.474 1.872 -3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.640 1.473 -1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.083 2.753 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.829 2.930 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.802 4.375 0.438 1.00 0.00 H new ATOM 85 N ASP A 7 5.273 3.110 -4.243 1.00 0.00 N ATOM 86 CA ASP A 7 5.169 2.883 -5.712 1.00 0.00 C ATOM 87 C ASP A 7 4.271 1.672 -5.961 1.00 0.00 C ATOM 88 O ASP A 7 4.502 0.601 -5.436 1.00 0.00 O ATOM 89 CB ASP A 7 6.560 2.617 -6.293 1.00 0.00 C ATOM 90 CG ASP A 7 6.428 2.123 -7.734 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.892 1.043 -7.922 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.865 2.832 -8.625 1.00 0.00 O ATOM 0 H ASP A 7 5.968 2.537 -3.764 1.00 0.00 H new ATOM 0 HA ASP A 7 4.745 3.765 -6.192 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.158 3.528 -6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.081 1.874 -5.689 1.00 0.00 H new ATOM 97 N CYS A 8 3.240 1.828 -6.743 1.00 0.00 N ATOM 98 CA CYS A 8 2.330 0.681 -7.000 1.00 0.00 C ATOM 99 C CYS A 8 2.004 0.596 -8.492 1.00 0.00 C ATOM 100 O CYS A 8 0.864 0.437 -8.881 1.00 0.00 O ATOM 101 CB CYS A 8 1.046 0.884 -6.199 1.00 0.00 C ATOM 102 SG CYS A 8 1.477 1.344 -4.502 1.00 0.00 S ATOM 0 H CYS A 8 2.990 2.698 -7.213 1.00 0.00 H new ATOM 0 HA CYS A 8 2.813 -0.248 -6.696 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.436 1.663 -6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.452 -0.030 -6.202 1.00 0.00 H new ATOM 107 N SER A 9 2.998 0.692 -9.330 1.00 0.00 N ATOM 108 CA SER A 9 2.748 0.608 -10.796 1.00 0.00 C ATOM 109 C SER A 9 2.825 -0.853 -11.242 1.00 0.00 C ATOM 110 O SER A 9 2.643 -1.169 -12.401 1.00 0.00 O ATOM 111 CB SER A 9 3.805 1.423 -11.541 1.00 0.00 C ATOM 112 OG SER A 9 4.108 0.783 -12.773 1.00 0.00 O ATOM 0 H SER A 9 3.973 0.825 -9.063 1.00 0.00 H new ATOM 0 HA SER A 9 1.758 1.006 -11.019 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.440 2.434 -11.723 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.706 1.514 -10.934 1.00 0.00 H new ATOM 0 HG SER A 9 3.319 0.298 -13.092 1.00 0.00 H new ATOM 118 N GLU A 10 3.095 -1.749 -10.331 1.00 0.00 N ATOM 119 CA GLU A 10 3.186 -3.188 -10.706 1.00 0.00 C ATOM 120 C GLU A 10 2.108 -3.980 -9.961 1.00 0.00 C ATOM 121 O GLU A 10 2.318 -5.108 -9.564 1.00 0.00 O ATOM 122 CB GLU A 10 4.568 -3.724 -10.330 1.00 0.00 C ATOM 123 CG GLU A 10 5.638 -2.709 -10.741 1.00 0.00 C ATOM 124 CD GLU A 10 6.280 -2.108 -9.489 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.764 -2.345 -8.409 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.279 -1.421 -9.631 1.00 0.00 O ATOM 0 H GLU A 10 3.256 -1.546 -9.344 1.00 0.00 H new ATOM 0 HA GLU A 10 3.035 -3.295 -11.780 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.619 -3.908 -9.257 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.747 -4.678 -10.826 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.397 -3.194 -11.355 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.193 -1.921 -11.348 1.00 0.00 H new ATOM 133 N TYR A 11 0.954 -3.398 -9.770 1.00 0.00 N ATOM 134 CA TYR A 11 -0.130 -4.102 -9.062 1.00 0.00 C ATOM 135 C TYR A 11 -1.352 -4.186 -9.993 1.00 0.00 C ATOM 136 O TYR A 11 -1.468 -3.421 -10.930 1.00 0.00 O ATOM 137 CB TYR A 11 -0.456 -3.328 -7.782 1.00 0.00 C ATOM 138 CG TYR A 11 0.735 -3.403 -6.852 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.775 -2.475 -6.978 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.807 -4.406 -5.873 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.884 -2.544 -6.125 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.920 -4.475 -5.021 1.00 0.00 C ATOM 143 CZ TYR A 11 2.957 -3.543 -5.148 1.00 0.00 C ATOM 144 OH TYR A 11 4.053 -3.612 -4.311 1.00 0.00 O ATOM 0 H TYR A 11 0.723 -2.454 -10.081 1.00 0.00 H new ATOM 0 HA TYR A 11 0.166 -5.115 -8.790 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.687 -2.289 -8.017 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.338 -3.749 -7.300 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.722 -1.705 -7.734 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.006 -5.124 -5.775 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.684 -1.825 -6.222 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.977 -5.247 -4.268 1.00 0.00 H new ATOM 0 HH TYR A 11 4.844 -3.271 -4.779 1.00 0.00 H new ATOM 154 N PRO A 12 -2.199 -5.143 -9.728 1.00 0.00 N ATOM 155 CA PRO A 12 -2.030 -6.050 -8.587 1.00 0.00 C ATOM 156 C PRO A 12 -0.930 -7.080 -8.862 1.00 0.00 C ATOM 157 O PRO A 12 -0.460 -7.229 -9.972 1.00 0.00 O ATOM 158 CB PRO A 12 -3.394 -6.735 -8.461 1.00 0.00 C ATOM 159 CG PRO A 12 -4.062 -6.621 -9.854 1.00 0.00 C ATOM 160 CD PRO A 12 -3.385 -5.433 -10.562 1.00 0.00 C ATOM 0 HA PRO A 12 -1.731 -5.529 -7.678 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.280 -7.779 -8.167 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.003 -6.253 -7.696 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.930 -7.540 -10.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.135 -6.456 -9.758 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.101 -5.687 -11.583 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.051 -4.572 -10.621 1.00 0.00 H new ATOM 168 N LYS A 13 -0.517 -7.784 -7.847 1.00 0.00 N ATOM 169 CA LYS A 13 0.553 -8.801 -8.022 1.00 0.00 C ATOM 170 C LYS A 13 -0.017 -10.190 -7.716 1.00 0.00 C ATOM 171 O LYS A 13 -0.827 -10.337 -6.823 1.00 0.00 O ATOM 172 CB LYS A 13 1.691 -8.495 -7.049 1.00 0.00 C ATOM 173 CG LYS A 13 2.906 -7.982 -7.822 1.00 0.00 C ATOM 174 CD LYS A 13 4.055 -7.719 -6.845 1.00 0.00 C ATOM 175 CE LYS A 13 4.754 -6.411 -7.218 1.00 0.00 C ATOM 176 NZ LYS A 13 5.645 -6.643 -8.390 1.00 0.00 N ATOM 0 H LYS A 13 -0.878 -7.697 -6.897 1.00 0.00 H new ATOM 0 HA LYS A 13 0.926 -8.777 -9.046 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.370 -7.750 -6.321 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.956 -9.393 -6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.210 -8.714 -8.570 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.651 -7.067 -8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.673 -7.662 -5.826 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.766 -8.544 -6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.015 -5.646 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.335 -6.042 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.121 -5.754 -8.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.358 -7.361 -8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.079 -6.976 -9.196 1.00 0.00 H new ATOM 190 N PRO A 14 0.423 -11.171 -8.465 1.00 0.00 N ATOM 191 CA PRO A 14 -0.030 -12.565 -8.290 1.00 0.00 C ATOM 192 C PRO A 14 0.686 -13.216 -7.105 1.00 0.00 C ATOM 193 O PRO A 14 0.632 -14.412 -6.904 1.00 0.00 O ATOM 194 CB PRO A 14 0.356 -13.235 -9.610 1.00 0.00 C ATOM 195 CG PRO A 14 1.482 -12.370 -10.228 1.00 0.00 C ATOM 196 CD PRO A 14 1.394 -10.984 -9.566 1.00 0.00 C ATOM 0 HA PRO A 14 -1.095 -12.649 -8.075 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.699 -14.256 -9.441 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.501 -13.293 -10.281 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.458 -12.822 -10.050 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.360 -12.291 -11.308 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.364 -10.659 -9.191 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.055 -10.226 -10.272 1.00 0.00 H new ATOM 204 N ALA A 15 1.346 -12.422 -6.316 1.00 0.00 N ATOM 205 CA ALA A 15 2.067 -12.954 -5.132 1.00 0.00 C ATOM 206 C ALA A 15 2.542 -11.773 -4.292 1.00 0.00 C ATOM 207 O ALA A 15 3.420 -11.030 -4.684 1.00 0.00 O ATOM 208 CB ALA A 15 3.269 -13.780 -5.582 1.00 0.00 C ATOM 0 H ALA A 15 1.418 -11.412 -6.443 1.00 0.00 H new ATOM 0 HA ALA A 15 1.405 -13.593 -4.547 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.793 -14.167 -4.708 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.929 -14.612 -6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.946 -13.152 -6.162 1.00 0.00 H new ATOM 214 N CYS A 16 1.958 -11.582 -3.146 1.00 0.00 N ATOM 215 CA CYS A 16 2.367 -10.436 -2.290 1.00 0.00 C ATOM 216 C CYS A 16 3.400 -10.898 -1.268 1.00 0.00 C ATOM 217 O CYS A 16 3.304 -11.974 -0.712 1.00 0.00 O ATOM 218 CB CYS A 16 1.145 -9.873 -1.563 1.00 0.00 C ATOM 219 SG CYS A 16 0.048 -9.088 -2.765 1.00 0.00 S ATOM 0 H CYS A 16 1.216 -12.168 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 16 2.804 -9.659 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.619 -10.671 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.456 -9.149 -0.810 1.00 0.00 H new ATOM 224 N THR A 17 4.384 -10.084 -1.015 1.00 0.00 N ATOM 225 CA THR A 17 5.429 -10.457 -0.025 1.00 0.00 C ATOM 226 C THR A 17 4.750 -10.849 1.285 1.00 0.00 C ATOM 227 O THR A 17 3.542 -10.957 1.359 1.00 0.00 O ATOM 228 CB THR A 17 6.350 -9.259 0.217 1.00 0.00 C ATOM 229 OG1 THR A 17 5.631 -8.058 -0.027 1.00 0.00 O ATOM 230 CG2 THR A 17 7.552 -9.337 -0.725 1.00 0.00 C ATOM 0 H THR A 17 4.510 -9.172 -1.454 1.00 0.00 H new ATOM 0 HA THR A 17 6.017 -11.294 -0.402 1.00 0.00 H new ATOM 0 HB THR A 17 6.701 -9.271 1.249 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.083 -7.310 0.417 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.207 -8.483 -0.551 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.102 -10.260 -0.538 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.206 -9.324 -1.758 1.00 0.00 H new ATOM 238 N LEU A 18 5.506 -11.057 2.326 1.00 0.00 N ATOM 239 CA LEU A 18 4.871 -11.432 3.618 1.00 0.00 C ATOM 240 C LEU A 18 5.374 -10.519 4.741 1.00 0.00 C ATOM 241 O LEU A 18 4.702 -10.334 5.736 1.00 0.00 O ATOM 242 CB LEU A 18 5.178 -12.896 3.956 1.00 0.00 C ATOM 243 CG LEU A 18 6.676 -13.175 3.813 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.362 -12.985 5.167 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.879 -14.618 3.344 1.00 0.00 C ATOM 0 H LEU A 18 6.523 -10.985 2.339 1.00 0.00 H new ATOM 0 HA LEU A 18 3.792 -11.311 3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.856 -13.116 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.614 -13.554 3.295 1.00 0.00 H new ATOM 0 HG LEU A 18 7.106 -12.487 3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.429 -13.184 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.215 -11.961 5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.932 -13.675 5.893 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.945 -14.821 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.449 -15.302 4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.388 -14.760 2.381 1.00 0.00 H new ATOM 257 N GLU A 19 6.536 -9.933 4.595 1.00 0.00 N ATOM 258 CA GLU A 19 7.040 -9.031 5.656 1.00 0.00 C ATOM 259 C GLU A 19 5.903 -8.103 6.057 1.00 0.00 C ATOM 260 O GLU A 19 5.175 -7.591 5.228 1.00 0.00 O ATOM 261 CB GLU A 19 8.239 -8.221 5.145 1.00 0.00 C ATOM 262 CG GLU A 19 7.816 -7.316 3.985 1.00 0.00 C ATOM 263 CD GLU A 19 8.080 -8.027 2.657 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.571 -9.143 2.691 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.789 -7.442 1.626 1.00 0.00 O ATOM 0 H GLU A 19 7.150 -10.044 3.788 1.00 0.00 H new ATOM 0 HA GLU A 19 7.375 -9.610 6.516 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.650 -7.617 5.954 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.030 -8.896 4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.758 -7.067 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.369 -6.377 4.023 1.00 0.00 H new ATOM 272 N TYR A 20 5.711 -7.919 7.318 1.00 0.00 N ATOM 273 CA TYR A 20 4.584 -7.058 7.766 1.00 0.00 C ATOM 274 C TYR A 20 4.999 -5.593 7.840 1.00 0.00 C ATOM 275 O TYR A 20 5.957 -5.217 8.486 1.00 0.00 O ATOM 276 CB TYR A 20 4.074 -7.514 9.127 1.00 0.00 C ATOM 277 CG TYR A 20 2.772 -6.810 9.431 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.700 -6.905 8.533 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.636 -6.062 10.606 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.491 -6.253 8.811 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.429 -5.410 10.885 1.00 0.00 C ATOM 282 CZ TYR A 20 0.357 -5.505 9.988 1.00 0.00 C ATOM 283 OH TYR A 20 -0.832 -4.862 10.266 1.00 0.00 O ATOM 0 H TYR A 20 6.279 -8.322 8.063 1.00 0.00 H new ATOM 0 HA TYR A 20 3.786 -7.153 7.030 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.927 -8.594 9.130 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.811 -7.290 9.898 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.806 -7.481 7.626 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.462 -5.988 11.298 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.335 -6.327 8.120 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.324 -4.833 11.792 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.198 -5.201 11.110 1.00 0.00 H new ATOM 293 N ARG A 21 4.240 -4.778 7.181 1.00 0.00 N ATOM 294 CA ARG A 21 4.480 -3.308 7.165 1.00 0.00 C ATOM 295 C ARG A 21 3.175 -2.661 6.706 1.00 0.00 C ATOM 296 O ARG A 21 3.007 -2.374 5.541 1.00 0.00 O ATOM 297 CB ARG A 21 5.609 -2.968 6.189 1.00 0.00 C ATOM 298 CG ARG A 21 6.956 -3.308 6.832 1.00 0.00 C ATOM 299 CD ARG A 21 8.079 -2.593 6.078 1.00 0.00 C ATOM 300 NE ARG A 21 9.077 -3.593 5.607 1.00 0.00 N ATOM 301 CZ ARG A 21 9.709 -4.342 6.470 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.741 -4.002 7.730 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.312 -5.428 6.072 1.00 0.00 N ATOM 0 H ARG A 21 3.433 -5.075 6.632 1.00 0.00 H new ATOM 0 HA ARG A 21 4.775 -2.946 8.150 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.484 -3.528 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.574 -1.910 5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.957 -3.006 7.879 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.119 -4.386 6.811 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.670 -2.045 5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.560 -1.862 6.728 1.00 0.00 H new ATOM 0 HE ARG A 21 9.267 -3.693 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.272 -3.151 8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.235 -4.587 8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.290 -5.692 5.087 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.806 -6.013 6.746 1.00 0.00 H new ATOM 317 N PRO A 22 2.270 -2.500 7.633 1.00 0.00 N ATOM 318 CA PRO A 22 0.928 -1.962 7.348 1.00 0.00 C ATOM 319 C PRO A 22 0.956 -0.512 6.888 1.00 0.00 C ATOM 320 O PRO A 22 1.484 0.349 7.551 1.00 0.00 O ATOM 321 CB PRO A 22 0.179 -2.119 8.678 1.00 0.00 C ATOM 322 CG PRO A 22 1.263 -2.252 9.769 1.00 0.00 C ATOM 323 CD PRO A 22 2.515 -2.796 9.060 1.00 0.00 C ATOM 0 HA PRO A 22 0.448 -2.490 6.524 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.461 -1.258 8.868 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.466 -2.998 8.660 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.467 -1.288 10.236 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.939 -2.927 10.561 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.421 -2.309 9.419 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.638 -3.865 9.231 1.00 0.00 H new ATOM 331 N LEU A 23 0.367 -0.235 5.752 1.00 0.00 N ATOM 332 CA LEU A 23 0.339 1.167 5.260 1.00 0.00 C ATOM 333 C LEU A 23 -1.097 1.687 5.354 1.00 0.00 C ATOM 334 O LEU A 23 -2.039 0.984 5.040 1.00 0.00 O ATOM 335 CB LEU A 23 0.821 1.199 3.813 1.00 0.00 C ATOM 336 CG LEU A 23 2.106 0.381 3.706 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.925 -0.719 2.664 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.256 1.297 3.295 1.00 0.00 C ATOM 0 H LEU A 23 -0.092 -0.918 5.150 1.00 0.00 H new ATOM 0 HA LEU A 23 0.993 1.798 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.057 0.791 3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.000 2.227 3.497 1.00 0.00 H new ATOM 0 HG LEU A 23 2.332 -0.073 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.842 -1.303 2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.104 -1.371 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.699 -0.270 1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.175 0.715 3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.032 1.751 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.383 2.079 4.043 1.00 0.00 H new ATOM 350 N CYS A 24 -1.281 2.897 5.811 1.00 0.00 N ATOM 351 CA CYS A 24 -2.669 3.426 5.945 1.00 0.00 C ATOM 352 C CYS A 24 -2.994 4.408 4.818 1.00 0.00 C ATOM 353 O CYS A 24 -2.334 5.408 4.629 1.00 0.00 O ATOM 354 CB CYS A 24 -2.830 4.115 7.304 1.00 0.00 C ATOM 355 SG CYS A 24 -3.910 3.094 8.332 1.00 0.00 S ATOM 0 H CYS A 24 -0.538 3.536 6.095 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.365 2.590 5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.859 4.242 7.783 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.256 5.110 7.177 1.00 0.00 H new ATOM 360 N GLY A 25 -4.034 4.117 4.083 1.00 0.00 N ATOM 361 CA GLY A 25 -4.469 5.002 2.963 1.00 0.00 C ATOM 362 C GLY A 25 -4.871 6.375 3.507 1.00 0.00 C ATOM 363 O GLY A 25 -4.601 6.712 4.642 1.00 0.00 O ATOM 0 H GLY A 25 -4.612 3.287 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.661 5.111 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.310 4.550 2.437 1.00 0.00 H new ATOM 367 N SER A 26 -5.531 7.162 2.702 1.00 0.00 N ATOM 368 CA SER A 26 -5.973 8.511 3.161 1.00 0.00 C ATOM 369 C SER A 26 -7.366 8.388 3.775 1.00 0.00 C ATOM 370 O SER A 26 -7.756 9.169 4.620 1.00 0.00 O ATOM 371 CB SER A 26 -6.011 9.473 1.969 1.00 0.00 C ATOM 372 OG SER A 26 -6.118 8.724 0.771 1.00 0.00 O ATOM 0 H SER A 26 -5.784 6.928 1.742 1.00 0.00 H new ATOM 0 HA SER A 26 -5.276 8.899 3.904 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.856 10.155 2.063 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.109 10.085 1.951 1.00 0.00 H new ATOM 0 HG SER A 26 -6.144 9.334 0.005 1.00 0.00 H new ATOM 378 N ASP A 27 -8.116 7.401 3.362 1.00 0.00 N ATOM 379 CA ASP A 27 -9.480 7.212 3.927 1.00 0.00 C ATOM 380 C ASP A 27 -9.366 6.529 5.293 1.00 0.00 C ATOM 381 O ASP A 27 -10.352 6.309 5.969 1.00 0.00 O ATOM 382 CB ASP A 27 -10.306 6.334 2.987 1.00 0.00 C ATOM 383 CG ASP A 27 -9.661 4.952 2.886 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.672 4.832 2.182 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.164 4.036 3.516 1.00 0.00 O ATOM 0 H ASP A 27 -7.841 6.718 2.657 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.968 8.180 4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.327 6.245 3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.365 6.793 2.000 1.00 0.00 H new ATOM 390 N ASN A 28 -8.166 6.198 5.698 1.00 0.00 N ATOM 391 CA ASN A 28 -7.961 5.537 7.019 1.00 0.00 C ATOM 392 C ASN A 28 -8.204 4.032 6.904 1.00 0.00 C ATOM 393 O ASN A 28 -8.873 3.438 7.727 1.00 0.00 O ATOM 394 CB ASN A 28 -8.912 6.135 8.054 1.00 0.00 C ATOM 395 CG ASN A 28 -8.979 7.651 7.866 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.977 8.176 7.417 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.948 8.381 8.194 1.00 0.00 N ATOM 0 H ASN A 28 -7.313 6.360 5.163 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.932 5.705 7.336 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.905 5.700 7.946 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.568 5.897 9.061 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.981 9.393 8.073 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.110 7.939 8.571 1.00 0.00 H new ATOM 404 N LYS A 29 -7.645 3.402 5.907 1.00 0.00 N ATOM 405 CA LYS A 29 -7.821 1.932 5.765 1.00 0.00 C ATOM 406 C LYS A 29 -6.438 1.289 5.770 1.00 0.00 C ATOM 407 O LYS A 29 -5.608 1.534 4.919 1.00 0.00 O ATOM 408 CB LYS A 29 -8.558 1.611 4.465 1.00 0.00 C ATOM 409 CG LYS A 29 -7.766 2.162 3.289 1.00 0.00 C ATOM 410 CD LYS A 29 -8.492 1.843 1.979 1.00 0.00 C ATOM 411 CE LYS A 29 -8.933 0.376 1.976 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.605 0.062 0.684 1.00 0.00 N ATOM 0 H LYS A 29 -7.074 3.843 5.186 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.417 1.541 6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.683 0.533 4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.557 2.048 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.644 3.240 3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.766 1.728 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.359 2.493 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.835 2.037 1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.070 -0.275 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.613 0.188 2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.591 -0.216 0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.588 0.902 0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.105 -0.720 0.214 1.00 0.00 H new ATOM 426 N THR A 30 -6.185 0.494 6.751 1.00 0.00 N ATOM 427 CA THR A 30 -4.853 -0.161 6.868 1.00 0.00 C ATOM 428 C THR A 30 -4.730 -1.299 5.861 1.00 0.00 C ATOM 429 O THR A 30 -5.701 -1.920 5.477 1.00 0.00 O ATOM 430 CB THR A 30 -4.677 -0.724 8.282 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.630 0.345 9.216 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.376 -1.533 8.358 1.00 0.00 C ATOM 0 H THR A 30 -6.846 0.260 7.492 1.00 0.00 H new ATOM 0 HA THR A 30 -4.082 0.582 6.665 1.00 0.00 H new ATOM 0 HB THR A 30 -5.519 -1.375 8.519 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.664 1.199 8.737 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.254 -1.932 9.365 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.417 -2.356 7.644 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.531 -0.887 8.119 1.00 0.00 H new ATOM 440 N TYR A 31 -3.528 -1.594 5.465 1.00 0.00 N ATOM 441 CA TYR A 31 -3.289 -2.708 4.520 1.00 0.00 C ATOM 442 C TYR A 31 -2.159 -3.542 5.119 1.00 0.00 C ATOM 443 O TYR A 31 -1.329 -3.018 5.834 1.00 0.00 O ATOM 444 CB TYR A 31 -2.944 -2.161 3.132 1.00 0.00 C ATOM 445 CG TYR A 31 -4.209 -2.145 2.299 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.807 -3.347 1.911 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.794 -0.926 1.932 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.984 -3.335 1.150 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.972 -0.913 1.172 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.566 -2.118 0.782 1.00 0.00 C ATOM 451 OH TYR A 31 -7.726 -2.106 0.034 1.00 0.00 O ATOM 0 H TYR A 31 -2.687 -1.100 5.763 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.174 -3.329 4.383 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.530 -1.156 3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.185 -2.782 2.657 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.361 -4.288 2.198 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.337 0.005 2.235 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.441 -4.266 0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.421 0.027 0.888 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.254 -2.906 0.237 1.00 0.00 H new ATOM 461 N GLY A 32 -2.146 -4.835 4.904 1.00 0.00 N ATOM 462 CA GLY A 32 -1.103 -5.678 5.559 1.00 0.00 C ATOM 463 C GLY A 32 0.308 -5.239 5.177 1.00 0.00 C ATOM 464 O GLY A 32 1.207 -5.266 5.994 1.00 0.00 O ATOM 0 H GLY A 32 -2.806 -5.337 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.219 -5.623 6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.248 -6.720 5.275 1.00 0.00 H new ATOM 468 N ASN A 33 0.528 -4.841 3.962 1.00 0.00 N ATOM 469 CA ASN A 33 1.905 -4.420 3.590 1.00 0.00 C ATOM 470 C ASN A 33 1.882 -3.610 2.301 1.00 0.00 C ATOM 471 O ASN A 33 0.850 -3.144 1.867 1.00 0.00 O ATOM 472 CB ASN A 33 2.807 -5.648 3.424 1.00 0.00 C ATOM 473 CG ASN A 33 2.236 -6.581 2.361 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.092 -6.462 1.983 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.994 -7.517 1.865 1.00 0.00 N ATOM 0 H ASN A 33 -0.170 -4.788 3.220 1.00 0.00 H new ATOM 0 HA ASN A 33 2.304 -3.794 4.388 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.812 -5.335 3.141 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.893 -6.176 4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.624 -8.151 1.157 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.958 -7.616 2.185 1.00 0.00 H new ATOM 482 N LYS A 34 3.018 -3.418 1.705 1.00 0.00 N ATOM 483 CA LYS A 34 3.079 -2.613 0.460 1.00 0.00 C ATOM 484 C LYS A 34 2.246 -3.267 -0.643 1.00 0.00 C ATOM 485 O LYS A 34 1.823 -2.614 -1.569 1.00 0.00 O ATOM 486 CB LYS A 34 4.532 -2.512 -0.003 1.00 0.00 C ATOM 487 CG LYS A 34 4.983 -3.872 -0.547 1.00 0.00 C ATOM 488 CD LYS A 34 6.379 -3.741 -1.158 1.00 0.00 C ATOM 489 CE LYS A 34 6.270 -3.083 -2.535 1.00 0.00 C ATOM 490 NZ LYS A 34 7.321 -2.034 -2.671 1.00 0.00 N ATOM 0 H LYS A 34 3.913 -3.786 2.028 1.00 0.00 H new ATOM 0 HA LYS A 34 2.678 -1.620 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.628 -1.748 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.170 -2.209 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.993 -4.611 0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.278 -4.227 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.019 -3.145 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.843 -4.723 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.386 -3.832 -3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.282 -2.641 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.246 -1.587 -3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.190 -1.314 -1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.260 -2.468 -2.569 1.00 0.00 H new ATOM 504 N CYS A 35 2.018 -4.548 -0.566 1.00 0.00 N ATOM 505 CA CYS A 35 1.217 -5.212 -1.624 1.00 0.00 C ATOM 506 C CYS A 35 -0.266 -5.005 -1.345 1.00 0.00 C ATOM 507 O CYS A 35 -1.028 -4.671 -2.225 1.00 0.00 O ATOM 508 CB CYS A 35 1.521 -6.705 -1.647 1.00 0.00 C ATOM 509 SG CYS A 35 1.021 -7.388 -3.247 1.00 0.00 S ATOM 0 H CYS A 35 2.351 -5.159 0.180 1.00 0.00 H new ATOM 0 HA CYS A 35 1.474 -4.777 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.585 -6.874 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.989 -7.209 -0.840 1.00 0.00 H new ATOM 514 N ASN A 36 -0.685 -5.195 -0.128 1.00 0.00 N ATOM 515 CA ASN A 36 -2.126 -4.996 0.184 1.00 0.00 C ATOM 516 C ASN A 36 -2.462 -3.511 0.012 1.00 0.00 C ATOM 517 O ASN A 36 -3.576 -3.147 -0.304 1.00 0.00 O ATOM 518 CB ASN A 36 -2.425 -5.432 1.628 1.00 0.00 C ATOM 519 CG ASN A 36 -1.469 -6.544 2.062 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.149 -6.670 3.222 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.005 -7.368 1.176 1.00 0.00 N ATOM 0 H ASN A 36 -0.099 -5.477 0.658 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.733 -5.600 -0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.328 -4.579 2.299 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.455 -5.780 1.703 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.374 -8.118 1.458 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.271 -7.267 0.197 1.00 0.00 H new ATOM 528 N PHE A 37 -1.495 -2.651 0.207 1.00 0.00 N ATOM 529 CA PHE A 37 -1.743 -1.188 0.053 1.00 0.00 C ATOM 530 C PHE A 37 -1.673 -0.808 -1.412 1.00 0.00 C ATOM 531 O PHE A 37 -2.485 -0.067 -1.931 1.00 0.00 O ATOM 532 CB PHE A 37 -0.669 -0.393 0.807 1.00 0.00 C ATOM 533 CG PHE A 37 -1.049 1.051 0.797 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.129 1.527 1.525 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.306 1.906 -0.003 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.468 2.883 1.458 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.631 3.263 -0.075 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.716 3.754 0.657 1.00 0.00 C ATOM 0 H PHE A 37 -0.541 -2.901 0.467 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.730 -0.959 0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.581 -0.754 1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.304 -0.531 0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.706 0.854 2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.527 1.521 -0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.308 3.258 2.023 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.047 3.929 -0.693 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.974 4.801 0.606 1.00 0.00 H new ATOM 548 N CYS A 38 -0.684 -1.307 -2.060 1.00 0.00 N ATOM 549 CA CYS A 38 -0.490 -0.991 -3.501 1.00 0.00 C ATOM 550 C CYS A 38 -1.633 -1.577 -4.314 1.00 0.00 C ATOM 551 O CYS A 38 -1.970 -1.075 -5.359 1.00 0.00 O ATOM 552 CB CYS A 38 0.834 -1.564 -4.001 1.00 0.00 C ATOM 553 SG CYS A 38 2.159 -0.374 -3.684 1.00 0.00 S ATOM 0 H CYS A 38 0.016 -1.931 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.473 0.092 -3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.048 -2.507 -3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.771 -1.779 -5.068 1.00 0.00 H new ATOM 558 N ASN A 39 -2.245 -2.625 -3.844 1.00 0.00 N ATOM 559 CA ASN A 39 -3.377 -3.212 -4.601 1.00 0.00 C ATOM 560 C ASN A 39 -4.549 -2.241 -4.512 1.00 0.00 C ATOM 561 O ASN A 39 -5.308 -2.072 -5.445 1.00 0.00 O ATOM 562 CB ASN A 39 -3.756 -4.554 -3.983 1.00 0.00 C ATOM 563 CG ASN A 39 -3.202 -5.676 -4.844 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.913 -6.265 -5.632 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.954 -5.997 -4.727 1.00 0.00 N ATOM 0 H ASN A 39 -2.010 -3.098 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.105 -3.376 -5.644 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.359 -4.627 -2.971 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.840 -4.639 -3.907 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.565 -6.747 -5.298 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.360 -5.500 -4.064 1.00 0.00 H new ATOM 572 N ALA A 40 -4.678 -1.579 -3.398 1.00 0.00 N ATOM 573 CA ALA A 40 -5.773 -0.589 -3.237 1.00 0.00 C ATOM 574 C ALA A 40 -5.401 0.666 -4.024 1.00 0.00 C ATOM 575 O ALA A 40 -6.239 1.477 -4.366 1.00 0.00 O ATOM 576 CB ALA A 40 -5.919 -0.238 -1.756 1.00 0.00 C ATOM 0 H ALA A 40 -4.067 -1.683 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.715 -0.998 -3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.722 0.489 -1.632 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.155 -1.139 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.985 0.187 -1.389 1.00 0.00 H new ATOM 582 N VAL A 41 -4.136 0.827 -4.309 1.00 0.00 N ATOM 583 CA VAL A 41 -3.675 2.020 -5.068 1.00 0.00 C ATOM 584 C VAL A 41 -3.825 1.775 -6.573 1.00 0.00 C ATOM 585 O VAL A 41 -4.095 2.680 -7.335 1.00 0.00 O ATOM 586 CB VAL A 41 -2.199 2.271 -4.753 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.638 3.321 -5.717 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.056 2.766 -3.311 1.00 0.00 C ATOM 0 H VAL A 41 -3.397 0.175 -4.045 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.277 2.882 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.643 1.341 -4.870 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.587 3.498 -5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.733 2.962 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.195 4.251 -5.606 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.004 2.944 -3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.614 3.694 -3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.448 2.013 -2.627 1.00 0.00 H new ATOM 598 N VAL A 42 -3.633 0.560 -7.010 1.00 0.00 N ATOM 599 CA VAL A 42 -3.741 0.257 -8.452 1.00 0.00 C ATOM 600 C VAL A 42 -5.176 -0.152 -8.795 1.00 0.00 C ATOM 601 O VAL A 42 -5.573 -0.146 -9.943 1.00 0.00 O ATOM 602 CB VAL A 42 -2.767 -0.875 -8.785 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.045 -2.094 -7.902 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.933 -1.262 -10.244 1.00 0.00 C ATOM 0 H VAL A 42 -3.404 -0.238 -6.418 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.490 1.140 -9.040 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.748 -0.533 -8.602 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.344 -2.891 -8.151 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.925 -1.819 -6.854 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.064 -2.441 -8.072 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.241 -2.068 -10.487 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.956 -1.596 -10.418 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.721 -0.399 -10.876 1.00 0.00 H new ATOM 614 N GLU A 43 -5.967 -0.491 -7.811 1.00 0.00 N ATOM 615 CA GLU A 43 -7.374 -0.875 -8.092 1.00 0.00 C ATOM 616 C GLU A 43 -8.243 0.373 -7.992 1.00 0.00 C ATOM 617 O GLU A 43 -9.342 0.424 -8.507 1.00 0.00 O ATOM 618 CB GLU A 43 -7.841 -1.913 -7.071 1.00 0.00 C ATOM 619 CG GLU A 43 -8.743 -2.930 -7.765 1.00 0.00 C ATOM 620 CD GLU A 43 -10.170 -2.382 -7.835 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.798 -2.283 -6.794 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.609 -2.069 -8.930 1.00 0.00 O ATOM 0 H GLU A 43 -5.697 -0.517 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.452 -1.306 -9.090 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.982 -2.415 -6.626 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.380 -1.425 -6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.372 -3.136 -8.769 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.731 -3.874 -7.220 1.00 0.00 H new ATOM 629 N SER A 44 -7.752 1.382 -7.328 1.00 0.00 N ATOM 630 CA SER A 44 -8.541 2.634 -7.186 1.00 0.00 C ATOM 631 C SER A 44 -8.039 3.672 -8.195 1.00 0.00 C ATOM 632 O SER A 44 -8.202 4.860 -8.008 1.00 0.00 O ATOM 633 CB SER A 44 -8.373 3.176 -5.765 1.00 0.00 C ATOM 634 OG SER A 44 -7.215 3.996 -5.708 1.00 0.00 O ATOM 0 H SER A 44 -6.837 1.392 -6.877 1.00 0.00 H new ATOM 0 HA SER A 44 -9.594 2.428 -7.376 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.253 3.750 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.284 2.352 -5.057 1.00 0.00 H new ATOM 0 HG SER A 44 -6.463 3.476 -5.354 1.00 0.00 H new ATOM 640 N ASN A 45 -7.421 3.232 -9.260 1.00 0.00 N ATOM 641 CA ASN A 45 -6.900 4.184 -10.271 1.00 0.00 C ATOM 642 C ASN A 45 -5.772 5.012 -9.648 1.00 0.00 C ATOM 643 O ASN A 45 -5.326 5.994 -10.206 1.00 0.00 O ATOM 644 CB ASN A 45 -8.015 5.116 -10.746 1.00 0.00 C ATOM 645 CG ASN A 45 -8.631 4.566 -12.034 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.585 3.283 -12.269 1.00 0.00 O flip ATOM 647 ND2 ASN A 45 -9.155 5.312 -12.837 1.00 0.00 N flip ATOM 0 H ASN A 45 -7.257 2.247 -9.469 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.521 3.625 -11.127 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.780 5.206 -9.975 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.617 6.116 -10.919 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.191 6.315 -12.654 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.559 4.936 -13.695 1.00 0.00 H new ATOM 654 N GLY A 46 -5.307 4.615 -8.495 1.00 0.00 N ATOM 655 CA GLY A 46 -4.205 5.365 -7.827 1.00 0.00 C ATOM 656 C GLY A 46 -4.760 6.622 -7.161 1.00 0.00 C ATOM 657 O GLY A 46 -4.036 7.551 -6.862 1.00 0.00 O ATOM 0 H GLY A 46 -5.645 3.799 -7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.722 4.732 -7.083 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.443 5.636 -8.558 1.00 0.00 H new ATOM 661 N THR A 47 -6.040 6.659 -6.917 1.00 0.00 N ATOM 662 CA THR A 47 -6.638 7.852 -6.261 1.00 0.00 C ATOM 663 C THR A 47 -6.485 7.715 -4.742 1.00 0.00 C ATOM 664 O THR A 47 -6.689 8.654 -3.999 1.00 0.00 O ATOM 665 CB THR A 47 -8.123 7.945 -6.624 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.843 6.933 -5.934 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.295 7.757 -8.134 1.00 0.00 C ATOM 0 H THR A 47 -6.698 5.913 -7.144 1.00 0.00 H new ATOM 0 HA THR A 47 -6.130 8.755 -6.601 1.00 0.00 H new ATOM 0 HB THR A 47 -8.506 8.924 -6.336 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.790 6.093 -6.436 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.352 7.823 -8.391 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.744 8.535 -8.663 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.912 6.779 -8.425 1.00 0.00 H new ATOM 675 N LEU A 48 -6.125 6.547 -4.281 1.00 0.00 N ATOM 676 CA LEU A 48 -5.951 6.325 -2.827 1.00 0.00 C ATOM 677 C LEU A 48 -4.578 6.853 -2.401 1.00 0.00 C ATOM 678 O LEU A 48 -3.585 6.627 -3.063 1.00 0.00 O ATOM 679 CB LEU A 48 -6.057 4.813 -2.577 1.00 0.00 C ATOM 680 CG LEU A 48 -5.189 4.374 -1.391 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.827 4.841 -0.092 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.090 2.851 -1.406 1.00 0.00 C ATOM 0 H LEU A 48 -5.943 5.730 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.711 6.849 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.097 4.547 -2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.750 4.273 -3.473 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.194 4.811 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.209 4.528 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.910 5.928 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.820 4.402 0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.476 2.518 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.088 2.421 -1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.636 2.525 -2.342 1.00 0.00 H new ATOM 694 N THR A 49 -4.515 7.542 -1.298 1.00 0.00 N ATOM 695 CA THR A 49 -3.210 8.068 -0.827 1.00 0.00 C ATOM 696 C THR A 49 -3.052 7.823 0.652 1.00 0.00 C ATOM 697 O THR A 49 -3.842 8.244 1.458 1.00 0.00 O ATOM 698 CB THR A 49 -3.123 9.552 -1.069 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.821 10.246 -0.042 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.746 9.851 -2.409 1.00 0.00 C ATOM 0 H THR A 49 -5.313 7.763 -0.703 1.00 0.00 H new ATOM 0 HA THR A 49 -2.423 7.554 -1.379 1.00 0.00 H new ATOM 0 HB THR A 49 -2.082 9.876 -1.062 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.762 11.211 -0.201 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.693 10.922 -2.604 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.207 9.313 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.789 9.534 -2.404 1.00 0.00 H new ATOM 708 N LEU A 50 -2.015 7.163 0.994 1.00 0.00 N ATOM 709 CA LEU A 50 -1.738 6.863 2.417 1.00 0.00 C ATOM 710 C LEU A 50 -1.284 8.141 3.127 1.00 0.00 C ATOM 711 O LEU A 50 -0.745 9.048 2.525 1.00 0.00 O ATOM 712 CB LEU A 50 -0.671 5.753 2.449 1.00 0.00 C ATOM 713 CG LEU A 50 0.435 6.031 3.468 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.864 4.702 4.066 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.635 6.679 2.772 1.00 0.00 C ATOM 0 H LEU A 50 -1.321 6.803 0.339 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.625 6.513 2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.148 4.802 2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.229 5.650 1.458 1.00 0.00 H new ATOM 0 HG LEU A 50 0.070 6.705 4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.654 4.870 4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.011 4.231 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.235 4.050 3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.419 6.874 3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.016 6.007 2.003 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.326 7.618 2.313 1.00 0.00 H new ATOM 727 N SER A 51 -1.516 8.210 4.407 1.00 0.00 N ATOM 728 CA SER A 51 -1.128 9.417 5.182 1.00 0.00 C ATOM 729 C SER A 51 0.103 9.095 6.015 1.00 0.00 C ATOM 730 O SER A 51 0.847 9.968 6.415 1.00 0.00 O ATOM 731 CB SER A 51 -2.266 9.795 6.131 1.00 0.00 C ATOM 732 OG SER A 51 -2.344 11.210 6.240 1.00 0.00 O ATOM 0 H SER A 51 -1.962 7.474 4.954 1.00 0.00 H new ATOM 0 HA SER A 51 -0.921 10.239 4.497 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.210 9.396 5.760 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.097 9.353 7.113 1.00 0.00 H new ATOM 0 HG SER A 51 -3.075 11.452 6.847 1.00 0.00 H new ATOM 738 N HIS A 52 0.304 7.843 6.303 1.00 0.00 N ATOM 739 CA HIS A 52 1.465 7.457 7.138 1.00 0.00 C ATOM 740 C HIS A 52 1.695 5.955 7.043 1.00 0.00 C ATOM 741 O HIS A 52 0.806 5.195 6.713 1.00 0.00 O ATOM 742 CB HIS A 52 1.137 7.790 8.584 1.00 0.00 C ATOM 743 CG HIS A 52 -0.074 6.991 8.984 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.138 6.297 10.180 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.270 6.739 8.341 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.326 5.667 10.220 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.053 5.906 9.129 1.00 0.00 N ATOM 0 H HIS A 52 -0.287 7.071 5.995 1.00 0.00 H new ATOM 0 HA HIS A 52 2.354 7.988 6.797 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.981 7.551 9.231 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.943 8.857 8.694 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.584 6.268 10.900 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.553 7.130 7.375 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.652 5.042 11.039 1.00 0.00 H new ATOM 755 N PHE A 53 2.876 5.522 7.362 1.00 0.00 N ATOM 756 CA PHE A 53 3.171 4.066 7.327 1.00 0.00 C ATOM 757 C PHE A 53 2.546 3.410 8.562 1.00 0.00 C ATOM 758 O PHE A 53 1.984 4.072 9.411 1.00 0.00 O ATOM 759 CB PHE A 53 4.686 3.854 7.339 1.00 0.00 C ATOM 760 CG PHE A 53 5.264 4.295 6.015 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.490 5.654 5.770 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.570 3.345 5.033 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.025 6.065 4.543 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.106 3.756 3.806 1.00 0.00 C ATOM 765 CZ PHE A 53 6.332 5.116 3.561 1.00 0.00 C ATOM 0 H PHE A 53 3.655 6.115 7.647 1.00 0.00 H new ATOM 0 HA PHE A 53 2.757 3.620 6.423 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.137 4.422 8.153 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.916 2.804 7.517 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.252 6.386 6.527 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.393 2.296 5.221 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.201 7.114 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.345 3.024 3.049 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.743 5.433 2.614 1.00 0.00 H new ATOM 775 N GLY A 54 2.637 2.115 8.669 1.00 0.00 N ATOM 776 CA GLY A 54 2.049 1.415 9.845 1.00 0.00 C ATOM 777 C GLY A 54 0.520 1.360 9.717 1.00 0.00 C ATOM 778 O GLY A 54 -0.043 1.653 8.683 1.00 0.00 O ATOM 0 H GLY A 54 3.095 1.508 7.990 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.452 0.405 9.916 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.326 1.934 10.763 1.00 0.00 H new ATOM 782 N LYS A 55 -0.151 1.007 10.781 1.00 0.00 N ATOM 783 CA LYS A 55 -1.641 0.947 10.751 1.00 0.00 C ATOM 784 C LYS A 55 -2.201 2.295 11.194 1.00 0.00 C ATOM 785 O LYS A 55 -1.486 3.134 11.696 1.00 0.00 O ATOM 786 CB LYS A 55 -2.146 -0.142 11.703 1.00 0.00 C ATOM 787 CG LYS A 55 -1.093 -1.241 11.843 1.00 0.00 C ATOM 788 CD LYS A 55 -1.768 -2.538 12.292 1.00 0.00 C ATOM 789 CE LYS A 55 -2.414 -2.330 13.663 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.576 -3.648 14.341 1.00 0.00 N ATOM 0 H LYS A 55 0.272 0.756 11.675 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.970 0.715 9.738 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.365 0.290 12.679 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.077 -0.564 11.325 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.583 -1.394 10.892 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.335 -0.943 12.567 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.522 -2.838 11.565 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.035 -3.343 12.342 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.796 -1.669 14.271 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.384 -1.845 13.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.015 -3.507 15.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.182 -4.264 13.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.644 -4.093 14.461 1.00 0.00 H new ATOM 804 N CYS A 56 -3.474 2.506 11.010 1.00 0.00 N ATOM 805 CA CYS A 56 -4.085 3.805 11.408 1.00 0.00 C ATOM 806 C CYS A 56 -4.201 3.873 12.933 1.00 0.00 C ATOM 807 O CYS A 56 -5.015 3.144 13.477 1.00 0.00 O ATOM 808 CB CYS A 56 -5.474 3.926 10.782 1.00 0.00 C ATOM 809 SG CYS A 56 -5.301 4.378 9.037 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.476 4.651 13.529 1.00 0.00 O ATOM 0 H CYS A 56 -4.120 1.832 10.599 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.456 4.624 11.059 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.011 2.982 10.874 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.060 4.679 11.309 1.00 0.00 H new