USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 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 51 SER OG : rot 180:sc= -0.0901 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -8.57! C(o=-8.7!,f=-4.1!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0.00816 USER MOD Set 2.2: A 33 ASN : amide:sc=-0.00235 K(o=0.32,f=-7.5!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.318 K(o=0.32,f=-0.29) USER MOD Set 3.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -11:sc= 0.634! USER MOD Single : A 11 TYR OH : rot -30:sc= -3.03! USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.0259 X(o=0.026,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -27:sc= -1.55! USER MOD Single : A 31 TYR OH : rot -16:sc= 0.4 USER MOD Single : A 39 ASN : amide:sc= -6.14! C(o=-6.1!,f=-11!) USER MOD Single : A 44 SER OG : rot -60:sc= -0.489 USER MOD Single : A 45 ASN : amide:sc= -5.23! C(o=-5.2!,f=-7.7!) USER MOD Single : A 47 THR OG1 : rot -37:sc= 0.114 USER MOD Single : A 49 THR OG1 : rot 20:sc= -1.18 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.574 4.804 -1.908 1.00 0.00 N ATOM 70 CA VAL A 6 5.421 3.730 -2.501 1.00 0.00 C ATOM 71 C VAL A 6 5.042 3.528 -3.972 1.00 0.00 C ATOM 72 O VAL A 6 4.114 4.131 -4.473 1.00 0.00 O ATOM 73 CB VAL A 6 5.206 2.423 -1.725 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.893 1.766 -2.156 1.00 0.00 C ATOM 75 CG2 VAL A 6 6.367 1.468 -2.011 1.00 0.00 C ATOM 0 HA VAL A 6 6.470 4.019 -2.439 1.00 0.00 H new ATOM 0 HB VAL A 6 5.161 2.644 -0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.750 0.840 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.063 2.443 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.929 1.547 -3.223 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.218 0.539 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.408 1.255 -3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.303 1.929 -1.696 1.00 0.00 H new ATOM 85 N ASP A 7 5.753 2.681 -4.668 1.00 0.00 N ATOM 86 CA ASP A 7 5.431 2.438 -6.103 1.00 0.00 C ATOM 87 C ASP A 7 4.375 1.335 -6.205 1.00 0.00 C ATOM 88 O ASP A 7 4.466 0.314 -5.555 1.00 0.00 O ATOM 89 CB ASP A 7 6.697 2.000 -6.845 1.00 0.00 C ATOM 90 CG ASP A 7 6.453 2.078 -8.354 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.371 1.706 -8.778 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.352 2.506 -9.057 1.00 0.00 O ATOM 0 H ASP A 7 6.543 2.147 -4.304 1.00 0.00 H new ATOM 0 HA ASP A 7 5.048 3.355 -6.550 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.535 2.640 -6.567 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.965 0.982 -6.561 1.00 0.00 H new ATOM 97 N CYS A 8 3.366 1.538 -7.009 1.00 0.00 N ATOM 98 CA CYS A 8 2.304 0.508 -7.139 1.00 0.00 C ATOM 99 C CYS A 8 1.791 0.469 -8.580 1.00 0.00 C ATOM 100 O CYS A 8 0.604 0.371 -8.823 1.00 0.00 O ATOM 101 CB CYS A 8 1.158 0.867 -6.200 1.00 0.00 C ATOM 102 SG CYS A 8 1.834 1.317 -4.584 1.00 0.00 S ATOM 0 H CYS A 8 3.234 2.373 -7.580 1.00 0.00 H new ATOM 0 HA CYS A 8 2.707 -0.471 -6.881 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.582 1.696 -6.610 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.476 0.023 -6.100 1.00 0.00 H new ATOM 107 N SER A 9 2.671 0.548 -9.537 1.00 0.00 N ATOM 108 CA SER A 9 2.228 0.515 -10.960 1.00 0.00 C ATOM 109 C SER A 9 2.218 -0.929 -11.463 1.00 0.00 C ATOM 110 O SER A 9 1.751 -1.216 -12.548 1.00 0.00 O ATOM 111 CB SER A 9 3.185 1.345 -11.811 1.00 0.00 C ATOM 112 OG SER A 9 2.882 1.147 -13.185 1.00 0.00 O ATOM 0 H SER A 9 3.678 0.634 -9.397 1.00 0.00 H new ATOM 0 HA SER A 9 1.223 0.929 -11.034 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.095 2.401 -11.555 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.216 1.054 -11.608 1.00 0.00 H new ATOM 0 HG SER A 9 2.262 0.394 -13.278 1.00 0.00 H new ATOM 118 N GLU A 10 2.741 -1.840 -10.689 1.00 0.00 N ATOM 119 CA GLU A 10 2.773 -3.264 -11.125 1.00 0.00 C ATOM 120 C GLU A 10 1.602 -4.028 -10.502 1.00 0.00 C ATOM 121 O GLU A 10 1.423 -5.206 -10.744 1.00 0.00 O ATOM 122 CB GLU A 10 4.091 -3.900 -10.675 1.00 0.00 C ATOM 123 CG GLU A 10 5.226 -2.875 -10.777 1.00 0.00 C ATOM 124 CD GLU A 10 5.119 -2.115 -12.100 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.441 -2.696 -13.122 1.00 0.00 O ATOM 126 OE2 GLU A 10 4.714 -0.964 -12.067 1.00 0.00 O ATOM 0 H GLU A 10 3.148 -1.659 -9.772 1.00 0.00 H new ATOM 0 HA GLU A 10 2.692 -3.309 -12.211 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.002 -4.256 -9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.316 -4.768 -11.295 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.175 -2.177 -9.941 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.190 -3.379 -10.713 1.00 0.00 H new ATOM 133 N TYR A 11 0.809 -3.377 -9.697 1.00 0.00 N ATOM 134 CA TYR A 11 -0.333 -4.065 -9.060 1.00 0.00 C ATOM 135 C TYR A 11 -1.520 -4.099 -10.034 1.00 0.00 C ATOM 136 O TYR A 11 -1.579 -3.324 -10.968 1.00 0.00 O ATOM 137 CB TYR A 11 -0.695 -3.314 -7.776 1.00 0.00 C ATOM 138 CG TYR A 11 0.381 -3.583 -6.749 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.634 -2.969 -6.877 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.136 -4.454 -5.678 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.639 -3.222 -5.936 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.144 -4.709 -4.736 1.00 0.00 C ATOM 143 CZ TYR A 11 2.394 -4.092 -4.866 1.00 0.00 C ATOM 144 OH TYR A 11 3.388 -4.341 -3.941 1.00 0.00 O ATOM 0 H TYR A 11 0.909 -2.391 -9.456 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.073 -5.094 -8.810 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.775 -2.245 -7.971 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.665 -3.643 -7.404 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.825 -2.300 -7.703 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.829 -4.929 -5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.604 -2.746 -6.035 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.956 -5.381 -3.911 1.00 0.00 H new ATOM 0 HH TYR A 11 4.264 -4.266 -4.374 1.00 0.00 H new ATOM 154 N PRO A 12 -2.409 -5.028 -9.801 1.00 0.00 N ATOM 155 CA PRO A 12 -2.308 -5.953 -8.660 1.00 0.00 C ATOM 156 C PRO A 12 -1.252 -7.036 -8.904 1.00 0.00 C ATOM 157 O PRO A 12 -0.793 -7.246 -10.009 1.00 0.00 O ATOM 158 CB PRO A 12 -3.702 -6.579 -8.578 1.00 0.00 C ATOM 159 CG PRO A 12 -4.324 -6.428 -9.987 1.00 0.00 C ATOM 160 CD PRO A 12 -3.583 -5.261 -10.665 1.00 0.00 C ATOM 0 HA PRO A 12 -2.006 -5.446 -7.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.642 -7.628 -8.289 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.311 -6.076 -7.827 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.211 -7.347 -10.562 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.393 -6.223 -9.920 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.285 -5.516 -11.682 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.212 -4.373 -10.730 1.00 0.00 H new ATOM 168 N LYS A 13 -0.872 -7.723 -7.860 1.00 0.00 N ATOM 169 CA LYS A 13 0.148 -8.803 -7.981 1.00 0.00 C ATOM 170 C LYS A 13 -0.481 -10.127 -7.526 1.00 0.00 C ATOM 171 O LYS A 13 -1.285 -10.140 -6.616 1.00 0.00 O ATOM 172 CB LYS A 13 1.342 -8.457 -7.089 1.00 0.00 C ATOM 173 CG LYS A 13 1.518 -6.939 -7.027 1.00 0.00 C ATOM 174 CD LYS A 13 3.010 -6.599 -6.993 1.00 0.00 C ATOM 175 CE LYS A 13 3.690 -7.404 -5.885 1.00 0.00 C ATOM 176 NZ LYS A 13 5.157 -7.140 -5.904 1.00 0.00 N ATOM 0 H LYS A 13 -1.231 -7.579 -6.916 1.00 0.00 H new ATOM 0 HA LYS A 13 0.485 -8.898 -9.013 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.187 -8.856 -6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.247 -8.922 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.047 -6.472 -7.892 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.023 -6.541 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.468 -6.826 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.147 -5.532 -6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.274 -7.131 -4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.500 -8.468 -6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.618 -7.688 -5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.548 -7.421 -6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.329 -6.126 -5.750 1.00 0.00 H new ATOM 190 N PRO A 14 -0.110 -11.202 -8.181 1.00 0.00 N ATOM 191 CA PRO A 14 -0.641 -12.546 -7.868 1.00 0.00 C ATOM 192 C PRO A 14 0.042 -13.134 -6.630 1.00 0.00 C ATOM 193 O PRO A 14 -0.058 -14.313 -6.356 1.00 0.00 O ATOM 194 CB PRO A 14 -0.306 -13.362 -9.118 1.00 0.00 C ATOM 195 CG PRO A 14 0.866 -12.632 -9.814 1.00 0.00 C ATOM 196 CD PRO A 14 0.861 -11.183 -9.298 1.00 0.00 C ATOM 0 HA PRO A 14 -1.707 -12.537 -7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.026 -14.382 -8.853 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.169 -13.430 -9.780 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.814 -13.119 -9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.747 -12.656 -10.897 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.851 -10.876 -8.961 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.559 -10.483 -10.077 1.00 0.00 H new ATOM 204 N ALA A 15 0.727 -12.322 -5.883 1.00 0.00 N ATOM 205 CA ALA A 15 1.413 -12.827 -4.659 1.00 0.00 C ATOM 206 C ALA A 15 1.946 -11.642 -3.851 1.00 0.00 C ATOM 207 O ALA A 15 2.630 -10.783 -4.370 1.00 0.00 O ATOM 208 CB ALA A 15 2.575 -13.736 -5.061 1.00 0.00 C ATOM 0 H ALA A 15 0.844 -11.325 -6.065 1.00 0.00 H new ATOM 0 HA ALA A 15 0.706 -13.393 -4.053 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.075 -14.104 -4.165 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.195 -14.580 -5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.284 -13.173 -5.667 1.00 0.00 H new ATOM 214 N CYS A 16 1.636 -11.585 -2.584 1.00 0.00 N ATOM 215 CA CYS A 16 2.124 -10.450 -1.750 1.00 0.00 C ATOM 216 C CYS A 16 3.257 -10.926 -0.843 1.00 0.00 C ATOM 217 O CYS A 16 3.249 -12.038 -0.353 1.00 0.00 O ATOM 218 CB CYS A 16 0.979 -9.910 -0.891 1.00 0.00 C ATOM 219 SG CYS A 16 -0.217 -9.078 -1.957 1.00 0.00 S ATOM 0 H CYS A 16 1.067 -12.274 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 16 2.491 -9.659 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.498 -10.725 -0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.364 -9.216 -0.144 1.00 0.00 H new ATOM 224 N THR A 17 4.231 -10.090 -0.607 1.00 0.00 N ATOM 225 CA THR A 17 5.356 -10.497 0.278 1.00 0.00 C ATOM 226 C THR A 17 4.801 -10.793 1.669 1.00 0.00 C ATOM 227 O THR A 17 3.610 -10.725 1.898 1.00 0.00 O ATOM 228 CB THR A 17 6.382 -9.363 0.365 1.00 0.00 C ATOM 229 OG1 THR A 17 5.708 -8.121 0.515 1.00 0.00 O ATOM 230 CG2 THR A 17 7.224 -9.332 -0.912 1.00 0.00 C ATOM 0 H THR A 17 4.295 -9.146 -0.988 1.00 0.00 H new ATOM 0 HA THR A 17 5.843 -11.385 -0.126 1.00 0.00 H new ATOM 0 HB THR A 17 7.031 -9.531 1.224 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.366 -7.397 0.572 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.953 -8.524 -0.848 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.745 -10.283 -1.028 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.575 -9.167 -1.772 1.00 0.00 H new ATOM 238 N LEU A 18 5.647 -11.122 2.603 1.00 0.00 N ATOM 239 CA LEU A 18 5.143 -11.419 3.971 1.00 0.00 C ATOM 240 C LEU A 18 5.590 -10.320 4.936 1.00 0.00 C ATOM 241 O LEU A 18 5.007 -10.135 5.986 1.00 0.00 O ATOM 242 CB LEU A 18 5.682 -12.772 4.447 1.00 0.00 C ATOM 243 CG LEU A 18 7.014 -13.079 3.757 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.067 -12.062 4.204 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.473 -14.487 4.141 1.00 0.00 C ATOM 0 H LEU A 18 6.657 -11.198 2.481 1.00 0.00 H new ATOM 0 HA LEU A 18 4.054 -11.458 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.818 -12.758 5.528 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.960 -13.558 4.227 1.00 0.00 H new ATOM 0 HG LEU A 18 6.886 -13.019 2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.015 -12.280 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.741 -11.058 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.196 -12.123 5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.421 -14.707 3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.601 -14.546 5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.724 -15.213 3.825 1.00 0.00 H new ATOM 257 N GLU A 19 6.614 -9.582 4.592 1.00 0.00 N ATOM 258 CA GLU A 19 7.077 -8.500 5.493 1.00 0.00 C ATOM 259 C GLU A 19 5.869 -7.729 5.990 1.00 0.00 C ATOM 260 O GLU A 19 5.084 -7.210 5.221 1.00 0.00 O ATOM 261 CB GLU A 19 8.008 -7.564 4.734 1.00 0.00 C ATOM 262 CG GLU A 19 9.349 -8.261 4.546 1.00 0.00 C ATOM 263 CD GLU A 19 9.755 -8.186 3.075 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.106 -7.108 2.632 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.696 -9.211 2.416 1.00 0.00 O ATOM 0 H GLU A 19 7.144 -9.686 3.727 1.00 0.00 H new ATOM 0 HA GLU A 19 7.617 -8.927 6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.578 -7.304 3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.140 -6.633 5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.108 -7.788 5.169 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.279 -9.301 4.863 1.00 0.00 H new ATOM 272 N TYR A 20 5.708 -7.663 7.268 1.00 0.00 N ATOM 273 CA TYR A 20 4.534 -6.939 7.820 1.00 0.00 C ATOM 274 C TYR A 20 4.855 -5.464 7.977 1.00 0.00 C ATOM 275 O TYR A 20 5.609 -5.048 8.833 1.00 0.00 O ATOM 276 CB TYR A 20 4.128 -7.527 9.158 1.00 0.00 C ATOM 277 CG TYR A 20 2.868 -6.851 9.642 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.731 -6.826 8.824 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.833 -6.252 10.905 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.560 -6.201 9.270 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.663 -5.629 11.353 1.00 0.00 C ATOM 282 CZ TYR A 20 0.526 -5.602 10.535 1.00 0.00 C ATOM 283 OH TYR A 20 -0.628 -4.986 10.977 1.00 0.00 O ATOM 0 H TYR A 20 6.333 -8.076 7.960 1.00 0.00 H new ATOM 0 HA TYR A 20 3.702 -7.049 7.124 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.964 -8.600 9.061 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.929 -7.392 9.885 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.758 -7.289 7.849 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.710 -6.270 11.535 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.316 -6.181 8.639 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.636 -5.169 12.330 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.481 -4.623 11.875 1.00 0.00 H new ATOM 293 N ARG A 21 4.258 -4.684 7.142 1.00 0.00 N ATOM 294 CA ARG A 21 4.455 -3.208 7.174 1.00 0.00 C ATOM 295 C ARG A 21 3.116 -2.573 6.806 1.00 0.00 C ATOM 296 O ARG A 21 2.825 -2.372 5.646 1.00 0.00 O ATOM 297 CB ARG A 21 5.522 -2.796 6.150 1.00 0.00 C ATOM 298 CG ARG A 21 6.770 -3.675 6.305 1.00 0.00 C ATOM 299 CD ARG A 21 8.003 -2.789 6.497 1.00 0.00 C ATOM 300 NE ARG A 21 8.246 -1.997 5.260 1.00 0.00 N ATOM 301 CZ ARG A 21 9.145 -1.049 5.256 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.178 -1.125 6.050 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.010 -0.024 4.461 1.00 0.00 N ATOM 0 H ARG A 21 3.621 -5.009 6.414 1.00 0.00 H new ATOM 0 HA ARG A 21 4.788 -2.883 8.160 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.124 -2.892 5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.786 -1.748 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.653 -4.342 7.159 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.896 -4.304 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.855 -2.121 7.345 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.874 -3.404 6.724 1.00 0.00 H new ATOM 0 HE ARG A 21 7.710 -2.195 4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.284 -1.925 6.674 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.880 -0.385 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.202 0.038 3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.712 0.716 4.459 1.00 0.00 H new ATOM 317 N PRO A 22 2.319 -2.309 7.801 1.00 0.00 N ATOM 318 CA PRO A 22 0.974 -1.753 7.598 1.00 0.00 C ATOM 319 C PRO A 22 1.014 -0.337 7.051 1.00 0.00 C ATOM 320 O PRO A 22 1.359 0.595 7.738 1.00 0.00 O ATOM 321 CB PRO A 22 0.340 -1.799 8.987 1.00 0.00 C ATOM 322 CG PRO A 22 1.512 -1.882 9.992 1.00 0.00 C ATOM 323 CD PRO A 22 2.692 -2.498 9.218 1.00 0.00 C ATOM 0 HA PRO A 22 0.407 -2.317 6.858 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.266 -0.911 9.168 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.320 -2.661 9.086 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.769 -0.894 10.374 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.246 -2.497 10.852 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.631 -1.998 9.455 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.823 -3.553 9.460 1.00 0.00 H new ATOM 331 N LEU A 23 0.639 -0.170 5.815 1.00 0.00 N ATOM 332 CA LEU A 23 0.620 1.184 5.226 1.00 0.00 C ATOM 333 C LEU A 23 -0.841 1.606 5.140 1.00 0.00 C ATOM 334 O LEU A 23 -1.647 0.956 4.503 1.00 0.00 O ATOM 335 CB LEU A 23 1.261 1.129 3.843 1.00 0.00 C ATOM 336 CG LEU A 23 2.537 0.289 3.931 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.696 -0.529 2.661 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.741 1.205 4.096 1.00 0.00 C ATOM 0 H LEU A 23 0.345 -0.920 5.189 1.00 0.00 H new ATOM 0 HA LEU A 23 1.179 1.902 5.826 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.569 0.693 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.493 2.135 3.493 1.00 0.00 H new ATOM 0 HG LEU A 23 2.469 -0.380 4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.605 -1.127 2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.836 -1.188 2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.761 0.140 1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.649 0.605 4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.808 1.876 3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.630 1.791 5.008 1.00 0.00 H new ATOM 350 N CYS A 24 -1.208 2.657 5.812 1.00 0.00 N ATOM 351 CA CYS A 24 -2.639 3.066 5.793 1.00 0.00 C ATOM 352 C CYS A 24 -2.965 3.813 4.504 1.00 0.00 C ATOM 353 O CYS A 24 -2.120 4.021 3.658 1.00 0.00 O ATOM 354 CB CYS A 24 -2.955 3.936 7.011 1.00 0.00 C ATOM 355 SG CYS A 24 -4.062 3.015 8.106 1.00 0.00 S ATOM 0 H CYS A 24 -0.588 3.246 6.368 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.258 2.170 5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.037 4.200 7.536 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.423 4.869 6.698 1.00 0.00 H new ATOM 360 N GLY A 25 -4.207 4.173 4.336 1.00 0.00 N ATOM 361 CA GLY A 25 -4.627 4.865 3.086 1.00 0.00 C ATOM 362 C GLY A 25 -5.621 5.984 3.376 1.00 0.00 C ATOM 363 O GLY A 25 -6.075 6.158 4.488 1.00 0.00 O ATOM 0 H GLY A 25 -4.953 4.017 5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.751 5.276 2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.077 4.144 2.403 1.00 0.00 H new ATOM 367 N SER A 26 -5.949 6.752 2.372 1.00 0.00 N ATOM 368 CA SER A 26 -6.907 7.878 2.574 1.00 0.00 C ATOM 369 C SER A 26 -8.288 7.322 2.933 1.00 0.00 C ATOM 370 O SER A 26 -9.045 7.936 3.659 1.00 0.00 O ATOM 371 CB SER A 26 -7.008 8.698 1.286 1.00 0.00 C ATOM 372 OG SER A 26 -8.018 9.687 1.436 1.00 0.00 O ATOM 0 H SER A 26 -5.595 6.649 1.421 1.00 0.00 H new ATOM 0 HA SER A 26 -6.551 8.513 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.051 9.170 1.066 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.243 8.047 0.444 1.00 0.00 H new ATOM 0 HG SER A 26 -8.084 10.215 0.613 1.00 0.00 H new ATOM 378 N ASP A 27 -8.620 6.164 2.432 1.00 0.00 N ATOM 379 CA ASP A 27 -9.950 5.568 2.746 1.00 0.00 C ATOM 380 C ASP A 27 -10.021 5.231 4.239 1.00 0.00 C ATOM 381 O ASP A 27 -11.065 4.876 4.751 1.00 0.00 O ATOM 382 CB ASP A 27 -10.144 4.290 1.926 1.00 0.00 C ATOM 383 CG ASP A 27 -8.833 3.504 1.882 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.972 3.777 2.704 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.712 2.640 1.029 1.00 0.00 O ATOM 0 H ASP A 27 -8.028 5.604 1.818 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.734 6.283 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.931 3.679 2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.464 4.540 0.914 1.00 0.00 H new ATOM 390 N ASN A 28 -8.917 5.335 4.933 1.00 0.00 N ATOM 391 CA ASN A 28 -8.899 5.023 6.392 1.00 0.00 C ATOM 392 C ASN A 28 -8.746 3.513 6.589 1.00 0.00 C ATOM 393 O ASN A 28 -9.048 2.979 7.637 1.00 0.00 O ATOM 394 CB ASN A 28 -10.200 5.501 7.047 1.00 0.00 C ATOM 395 CG ASN A 28 -9.892 6.111 8.418 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.438 7.135 8.776 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.034 5.522 9.204 1.00 0.00 N ATOM 0 H ASN A 28 -8.019 5.626 4.546 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.059 5.537 6.858 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.689 6.239 6.411 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.892 4.666 7.157 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.822 5.921 10.118 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.575 4.662 8.904 1.00 0.00 H new ATOM 404 N LYS A 29 -8.274 2.823 5.585 1.00 0.00 N ATOM 405 CA LYS A 29 -8.094 1.359 5.699 1.00 0.00 C ATOM 406 C LYS A 29 -6.609 1.050 5.907 1.00 0.00 C ATOM 407 O LYS A 29 -5.743 1.808 5.507 1.00 0.00 O ATOM 408 CB LYS A 29 -8.590 0.711 4.408 1.00 0.00 C ATOM 409 CG LYS A 29 -8.064 -0.715 4.313 1.00 0.00 C ATOM 410 CD LYS A 29 -8.744 -1.591 5.367 1.00 0.00 C ATOM 411 CE LYS A 29 -9.523 -2.710 4.673 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.937 -2.697 5.142 1.00 0.00 N ATOM 0 H LYS A 29 -8.005 3.221 4.685 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.658 0.968 6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.680 0.709 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.255 1.290 3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.253 -1.116 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.984 -0.724 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.998 -2.015 6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.417 -0.989 5.977 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.486 -2.577 3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.065 -3.675 4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.466 -3.458 4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.963 -2.844 6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.370 -1.780 4.913 1.00 0.00 H new ATOM 426 N THR A 30 -6.308 -0.064 6.522 1.00 0.00 N ATOM 427 CA THR A 30 -4.882 -0.434 6.748 1.00 0.00 C ATOM 428 C THR A 30 -4.503 -1.570 5.796 1.00 0.00 C ATOM 429 O THR A 30 -5.294 -2.449 5.514 1.00 0.00 O ATOM 430 CB THR A 30 -4.690 -0.896 8.197 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.922 0.197 9.075 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.261 -1.411 8.389 1.00 0.00 C ATOM 0 H THR A 30 -6.990 -0.734 6.878 1.00 0.00 H new ATOM 0 HA THR A 30 -4.247 0.432 6.562 1.00 0.00 H new ATOM 0 HB THR A 30 -5.394 -1.698 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.727 1.037 8.610 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.128 -1.739 9.420 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.083 -2.250 7.716 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.553 -0.612 8.168 1.00 0.00 H new ATOM 440 N TYR A 31 -3.298 -1.562 5.304 1.00 0.00 N ATOM 441 CA TYR A 31 -2.860 -2.640 4.377 1.00 0.00 C ATOM 442 C TYR A 31 -1.687 -3.390 5.007 1.00 0.00 C ATOM 443 O TYR A 31 -0.641 -2.830 5.251 1.00 0.00 O ATOM 444 CB TYR A 31 -2.457 -2.036 3.027 1.00 0.00 C ATOM 445 CG TYR A 31 -3.666 -1.381 2.397 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.996 -0.056 2.714 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.460 -2.102 1.496 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.118 0.545 2.130 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.581 -1.500 0.912 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.909 -0.176 1.228 1.00 0.00 C ATOM 451 OH TYR A 31 -7.015 0.417 0.652 1.00 0.00 O ATOM 0 H TYR A 31 -2.594 -0.852 5.505 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.679 -3.339 4.205 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.662 -1.303 3.165 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.065 -2.812 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.385 0.501 3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.207 -3.123 1.252 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.373 1.565 2.376 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.193 -2.057 0.218 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.254 1.223 1.156 1.00 0.00 H new ATOM 461 N GLY A 32 -1.881 -4.652 5.296 1.00 0.00 N ATOM 462 CA GLY A 32 -0.816 -5.470 5.952 1.00 0.00 C ATOM 463 C GLY A 32 0.584 -5.046 5.505 1.00 0.00 C ATOM 464 O GLY A 32 1.433 -4.751 6.322 1.00 0.00 O ATOM 0 H GLY A 32 -2.745 -5.157 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.897 -5.371 7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.969 -6.523 5.716 1.00 0.00 H new ATOM 468 N ASN A 33 0.851 -5.018 4.229 1.00 0.00 N ATOM 469 CA ASN A 33 2.217 -4.618 3.790 1.00 0.00 C ATOM 470 C ASN A 33 2.154 -3.819 2.498 1.00 0.00 C ATOM 471 O ASN A 33 1.103 -3.406 2.055 1.00 0.00 O ATOM 472 CB ASN A 33 3.092 -5.855 3.581 1.00 0.00 C ATOM 473 CG ASN A 33 2.488 -6.754 2.505 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.427 -6.475 1.982 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.130 -7.833 2.150 1.00 0.00 N ATOM 0 H ASN A 33 0.196 -5.250 3.483 1.00 0.00 H new ATOM 0 HA ASN A 33 2.653 -3.995 4.571 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.098 -5.553 3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.183 -6.407 4.517 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.742 -8.445 1.432 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.020 -8.065 2.590 1.00 0.00 H new ATOM 482 N LYS A 34 3.288 -3.580 1.913 1.00 0.00 N ATOM 483 CA LYS A 34 3.341 -2.783 0.661 1.00 0.00 C ATOM 484 C LYS A 34 2.531 -3.437 -0.458 1.00 0.00 C ATOM 485 O LYS A 34 2.043 -2.765 -1.341 1.00 0.00 O ATOM 486 CB LYS A 34 4.789 -2.648 0.217 1.00 0.00 C ATOM 487 CG LYS A 34 5.293 -4.009 -0.248 1.00 0.00 C ATOM 488 CD LYS A 34 5.545 -3.969 -1.757 1.00 0.00 C ATOM 489 CE LYS A 34 6.115 -5.311 -2.216 1.00 0.00 C ATOM 490 NZ LYS A 34 7.079 -5.087 -3.331 1.00 0.00 N ATOM 0 H LYS A 34 4.193 -3.907 2.252 1.00 0.00 H new ATOM 0 HA LYS A 34 2.908 -1.803 0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.869 -1.921 -0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.402 -2.280 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.211 -4.268 0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.561 -4.781 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.616 -3.757 -2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.240 -3.165 -1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.614 -5.810 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.309 -5.967 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.467 -6.000 -3.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.590 -4.628 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.854 -4.476 -3.003 1.00 0.00 H new ATOM 504 N CYS A 35 2.386 -4.730 -0.454 1.00 0.00 N ATOM 505 CA CYS A 35 1.614 -5.374 -1.540 1.00 0.00 C ATOM 506 C CYS A 35 0.135 -5.043 -1.371 1.00 0.00 C ATOM 507 O CYS A 35 -0.526 -4.608 -2.288 1.00 0.00 O ATOM 508 CB CYS A 35 1.792 -6.886 -1.480 1.00 0.00 C ATOM 509 SG CYS A 35 0.888 -7.648 -2.851 1.00 0.00 S ATOM 0 H CYS A 35 2.767 -5.362 0.250 1.00 0.00 H new ATOM 0 HA CYS A 35 1.974 -5.005 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.850 -7.142 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.424 -7.270 -0.528 1.00 0.00 H new ATOM 514 N ASN A 36 -0.387 -5.261 -0.199 1.00 0.00 N ATOM 515 CA ASN A 36 -1.829 -4.974 0.046 1.00 0.00 C ATOM 516 C ASN A 36 -2.097 -3.473 -0.113 1.00 0.00 C ATOM 517 O ASN A 36 -3.152 -3.066 -0.559 1.00 0.00 O ATOM 518 CB ASN A 36 -2.197 -5.410 1.466 1.00 0.00 C ATOM 519 CG ASN A 36 -2.425 -6.923 1.492 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.541 -7.383 1.358 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.405 -7.723 1.655 1.00 0.00 N ATOM 0 H ASN A 36 0.124 -5.627 0.605 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.433 -5.523 -0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.400 -5.140 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.096 -4.890 1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.546 -8.733 1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.467 -7.337 1.768 1.00 0.00 H new ATOM 528 N PHE A 37 -1.153 -2.647 0.247 1.00 0.00 N ATOM 529 CA PHE A 37 -1.357 -1.175 0.117 1.00 0.00 C ATOM 530 C PHE A 37 -1.388 -0.790 -1.351 1.00 0.00 C ATOM 531 O PHE A 37 -2.292 -0.137 -1.835 1.00 0.00 O ATOM 532 CB PHE A 37 -0.204 -0.425 0.794 1.00 0.00 C ATOM 533 CG PHE A 37 -0.414 1.041 0.618 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.612 1.639 0.985 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.598 1.784 0.033 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.801 3.009 0.763 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.427 3.151 -0.187 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.779 3.765 0.176 1.00 0.00 C ATOM 0 H PHE A 37 -0.248 -2.927 0.626 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.301 -0.910 0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.162 -0.675 1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.749 -0.725 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.395 1.050 1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.522 1.304 -0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.731 3.480 1.043 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.219 3.733 -0.634 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.920 4.822 0.003 1.00 0.00 H new ATOM 548 N CYS A 38 -0.382 -1.186 -2.042 1.00 0.00 N ATOM 549 CA CYS A 38 -0.267 -0.863 -3.491 1.00 0.00 C ATOM 550 C CYS A 38 -1.498 -1.361 -4.245 1.00 0.00 C ATOM 551 O CYS A 38 -2.084 -0.645 -5.025 1.00 0.00 O ATOM 552 CB CYS A 38 0.984 -1.529 -4.060 1.00 0.00 C ATOM 553 SG CYS A 38 2.410 -0.449 -3.790 1.00 0.00 S ATOM 0 H CYS A 38 0.391 -1.734 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.196 0.218 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.147 -2.494 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.855 -1.721 -5.125 1.00 0.00 H new ATOM 558 N ASN A 39 -1.901 -2.579 -4.025 1.00 0.00 N ATOM 559 CA ASN A 39 -3.092 -3.099 -4.735 1.00 0.00 C ATOM 560 C ASN A 39 -4.223 -2.080 -4.613 1.00 0.00 C ATOM 561 O ASN A 39 -5.026 -1.916 -5.509 1.00 0.00 O ATOM 562 CB ASN A 39 -3.512 -4.418 -4.091 1.00 0.00 C ATOM 563 CG ASN A 39 -2.977 -5.586 -4.909 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.293 -5.725 -6.072 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.178 -6.441 -4.345 1.00 0.00 N ATOM 0 H ASN A 39 -1.455 -3.235 -3.383 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.865 -3.265 -5.788 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.132 -4.472 -3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.599 -4.473 -4.029 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.816 -7.230 -4.880 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.913 -6.323 -3.367 1.00 0.00 H new ATOM 572 N ALA A 40 -4.284 -1.383 -3.513 1.00 0.00 N ATOM 573 CA ALA A 40 -5.354 -0.367 -3.340 1.00 0.00 C ATOM 574 C ALA A 40 -5.045 0.827 -4.242 1.00 0.00 C ATOM 575 O ALA A 40 -5.920 1.403 -4.856 1.00 0.00 O ATOM 576 CB ALA A 40 -5.391 0.083 -1.877 1.00 0.00 C ATOM 0 H ALA A 40 -3.639 -1.474 -2.728 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.323 -0.789 -3.608 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.175 0.829 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.596 -0.775 -1.237 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.429 0.517 -1.605 1.00 0.00 H new ATOM 582 N VAL A 41 -3.797 1.191 -4.328 1.00 0.00 N ATOM 583 CA VAL A 41 -3.401 2.340 -5.189 1.00 0.00 C ATOM 584 C VAL A 41 -3.781 2.055 -6.647 1.00 0.00 C ATOM 585 O VAL A 41 -4.494 2.812 -7.274 1.00 0.00 O ATOM 586 CB VAL A 41 -1.886 2.523 -5.094 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.431 3.605 -6.077 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.513 2.929 -3.668 1.00 0.00 C ATOM 0 H VAL A 41 -3.028 0.738 -3.835 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.915 3.241 -4.855 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.391 1.585 -5.345 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.351 3.731 -6.005 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.695 3.308 -7.092 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.923 4.547 -5.835 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.433 3.060 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.010 3.866 -3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.830 2.151 -2.973 1.00 0.00 H new ATOM 598 N VAL A 42 -3.290 0.975 -7.190 1.00 0.00 N ATOM 599 CA VAL A 42 -3.585 0.631 -8.599 1.00 0.00 C ATOM 600 C VAL A 42 -5.083 0.347 -8.784 1.00 0.00 C ATOM 601 O VAL A 42 -5.605 0.451 -9.876 1.00 0.00 O ATOM 602 CB VAL A 42 -2.759 -0.604 -8.972 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.093 -1.764 -8.034 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.071 -1.003 -10.406 1.00 0.00 C ATOM 0 H VAL A 42 -2.688 0.310 -6.705 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.324 1.467 -9.247 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.699 -0.367 -8.878 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.500 -2.636 -8.309 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.865 -1.479 -7.007 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.153 -2.005 -8.117 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.485 -1.882 -10.675 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.133 -1.233 -10.497 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.820 -0.180 -11.075 1.00 0.00 H new ATOM 614 N GLU A 43 -5.782 0.000 -7.736 1.00 0.00 N ATOM 615 CA GLU A 43 -7.239 -0.273 -7.879 1.00 0.00 C ATOM 616 C GLU A 43 -8.019 1.013 -7.606 1.00 0.00 C ATOM 617 O GLU A 43 -9.210 1.089 -7.837 1.00 0.00 O ATOM 618 CB GLU A 43 -7.667 -1.352 -6.880 1.00 0.00 C ATOM 619 CG GLU A 43 -8.690 -2.279 -7.540 1.00 0.00 C ATOM 620 CD GLU A 43 -9.781 -2.645 -6.532 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.536 -1.763 -6.158 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.845 -3.803 -6.152 1.00 0.00 O ATOM 0 H GLU A 43 -5.408 -0.105 -6.793 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.445 -0.622 -8.891 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.799 -1.925 -6.552 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.098 -0.890 -5.992 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.133 -1.789 -8.407 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.197 -3.182 -7.901 1.00 0.00 H new ATOM 629 N SER A 44 -7.361 2.019 -7.099 1.00 0.00 N ATOM 630 CA SER A 44 -8.073 3.290 -6.795 1.00 0.00 C ATOM 631 C SER A 44 -7.548 4.423 -7.683 1.00 0.00 C ATOM 632 O SER A 44 -7.621 5.579 -7.330 1.00 0.00 O ATOM 633 CB SER A 44 -7.854 3.651 -5.326 1.00 0.00 C ATOM 634 OG SER A 44 -6.643 4.384 -5.200 1.00 0.00 O ATOM 0 H SER A 44 -6.364 2.015 -6.883 1.00 0.00 H new ATOM 0 HA SER A 44 -9.137 3.156 -6.991 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.691 4.243 -4.956 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.810 2.746 -4.720 1.00 0.00 H new ATOM 0 HG SER A 44 -5.895 3.837 -5.518 1.00 0.00 H new ATOM 640 N ASN A 45 -7.020 4.106 -8.831 1.00 0.00 N ATOM 641 CA ASN A 45 -6.489 5.169 -9.735 1.00 0.00 C ATOM 642 C ASN A 45 -5.684 6.184 -8.915 1.00 0.00 C ATOM 643 O ASN A 45 -5.921 7.374 -8.970 1.00 0.00 O ATOM 644 CB ASN A 45 -7.638 5.895 -10.455 1.00 0.00 C ATOM 645 CG ASN A 45 -8.856 6.012 -9.537 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.949 6.930 -8.747 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.799 5.115 -9.611 1.00 0.00 N ATOM 0 H ASN A 45 -6.932 3.154 -9.186 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.848 4.700 -10.481 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.312 6.888 -10.764 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.908 5.352 -11.361 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.617 5.183 -9.005 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.719 4.345 -10.275 1.00 0.00 H new ATOM 654 N GLY A 46 -4.727 5.717 -8.158 1.00 0.00 N ATOM 655 CA GLY A 46 -3.893 6.642 -7.335 1.00 0.00 C ATOM 656 C GLY A 46 -4.779 7.666 -6.624 1.00 0.00 C ATOM 657 O GLY A 46 -4.462 8.838 -6.553 1.00 0.00 O ATOM 0 H GLY A 46 -4.486 4.730 -8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.323 6.073 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.171 7.155 -7.971 1.00 0.00 H new ATOM 661 N THR A 47 -5.874 7.225 -6.072 1.00 0.00 N ATOM 662 CA THR A 47 -6.774 8.155 -5.334 1.00 0.00 C ATOM 663 C THR A 47 -6.830 7.715 -3.867 1.00 0.00 C ATOM 664 O THR A 47 -7.530 8.290 -3.058 1.00 0.00 O ATOM 665 CB THR A 47 -8.180 8.116 -5.946 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.923 9.240 -5.494 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.898 6.828 -5.527 1.00 0.00 C ATOM 0 H THR A 47 -6.186 6.254 -6.100 1.00 0.00 H new ATOM 0 HA THR A 47 -6.394 9.174 -5.402 1.00 0.00 H new ATOM 0 HB THR A 47 -8.098 8.142 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.693 9.430 -4.560 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.896 6.808 -5.966 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.331 5.965 -5.876 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.979 6.793 -4.441 1.00 0.00 H new ATOM 675 N LEU A 48 -6.090 6.692 -3.527 1.00 0.00 N ATOM 676 CA LEU A 48 -6.075 6.189 -2.132 1.00 0.00 C ATOM 677 C LEU A 48 -5.068 7.013 -1.329 1.00 0.00 C ATOM 678 O LEU A 48 -5.349 7.509 -0.265 1.00 0.00 O ATOM 679 CB LEU A 48 -5.683 4.689 -2.186 1.00 0.00 C ATOM 680 CG LEU A 48 -4.489 4.354 -1.271 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.003 4.080 0.131 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.759 3.118 -1.802 1.00 0.00 C ATOM 0 H LEU A 48 -5.488 6.180 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.046 6.285 -1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.541 4.083 -1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.436 4.419 -3.213 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.795 5.194 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.165 3.842 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.519 4.963 0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.695 3.238 0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.916 2.886 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.445 2.271 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.395 3.315 -2.810 1.00 0.00 H new ATOM 694 N THR A 49 -3.893 7.125 -1.856 1.00 0.00 N ATOM 695 CA THR A 49 -2.793 7.864 -1.202 1.00 0.00 C ATOM 696 C THR A 49 -2.513 7.284 0.176 1.00 0.00 C ATOM 697 O THR A 49 -3.383 7.152 1.014 1.00 0.00 O ATOM 698 CB THR A 49 -3.117 9.342 -1.093 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.335 9.534 -0.392 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.224 9.929 -2.493 1.00 0.00 C ATOM 0 H THR A 49 -3.639 6.715 -2.755 1.00 0.00 H new ATOM 0 HA THR A 49 -1.901 7.757 -1.819 1.00 0.00 H new ATOM 0 HB THR A 49 -2.323 9.845 -0.541 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.540 8.732 0.133 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.457 10.992 -2.425 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.277 9.798 -3.016 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.015 9.419 -3.042 1.00 0.00 H new ATOM 708 N LEU A 50 -1.283 6.943 0.399 1.00 0.00 N ATOM 709 CA LEU A 50 -0.868 6.370 1.696 1.00 0.00 C ATOM 710 C LEU A 50 -1.132 7.401 2.794 1.00 0.00 C ATOM 711 O LEU A 50 -0.755 8.550 2.679 1.00 0.00 O ATOM 712 CB LEU A 50 0.634 6.077 1.601 1.00 0.00 C ATOM 713 CG LEU A 50 1.270 6.008 2.984 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.827 4.725 3.685 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.786 6.003 2.808 1.00 0.00 C ATOM 0 H LEU A 50 -0.530 7.041 -0.282 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.419 5.458 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.791 5.134 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.122 6.853 1.012 1.00 0.00 H new ATOM 0 HG LEU A 50 0.964 6.862 3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.282 4.675 4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.258 4.721 3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.141 3.862 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.266 5.954 3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.081 5.137 2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.096 6.915 2.297 1.00 0.00 H new ATOM 727 N SER A 51 -1.763 7.006 3.858 1.00 0.00 N ATOM 728 CA SER A 51 -2.029 7.971 4.957 1.00 0.00 C ATOM 729 C SER A 51 -0.772 8.129 5.775 1.00 0.00 C ATOM 730 O SER A 51 -0.553 9.131 6.421 1.00 0.00 O ATOM 731 CB SER A 51 -3.189 7.446 5.813 1.00 0.00 C ATOM 732 OG SER A 51 -3.697 8.488 6.635 1.00 0.00 O ATOM 0 H SER A 51 -2.106 6.059 4.016 1.00 0.00 H new ATOM 0 HA SER A 51 -2.311 8.946 4.560 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.980 7.060 5.170 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.848 6.616 6.432 1.00 0.00 H new ATOM 0 HG SER A 51 -4.438 8.145 7.177 1.00 0.00 H new ATOM 738 N HIS A 52 0.063 7.146 5.710 1.00 0.00 N ATOM 739 CA HIS A 52 1.348 7.183 6.465 1.00 0.00 C ATOM 740 C HIS A 52 1.804 5.749 6.731 1.00 0.00 C ATOM 741 O HIS A 52 1.031 4.816 6.632 1.00 0.00 O ATOM 742 CB HIS A 52 1.152 7.893 7.808 1.00 0.00 C ATOM 743 CG HIS A 52 -0.106 7.388 8.461 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.117 6.231 9.220 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.398 7.860 8.474 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.373 6.041 9.655 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.196 7.006 9.232 1.00 0.00 N ATOM 0 H HIS A 52 -0.085 6.301 5.159 1.00 0.00 H new ATOM 0 HA HIS A 52 2.093 7.721 5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.009 7.712 8.456 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.089 8.971 7.656 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.685 5.631 9.414 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.741 8.754 7.974 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.681 5.210 10.272 1.00 0.00 H new ATOM 755 N PHE A 53 3.045 5.556 7.080 1.00 0.00 N ATOM 756 CA PHE A 53 3.518 4.178 7.363 1.00 0.00 C ATOM 757 C PHE A 53 2.883 3.697 8.665 1.00 0.00 C ATOM 758 O PHE A 53 2.554 4.478 9.536 1.00 0.00 O ATOM 759 CB PHE A 53 5.041 4.172 7.488 1.00 0.00 C ATOM 760 CG PHE A 53 5.646 4.342 6.115 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.771 5.621 5.563 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.071 3.222 5.389 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.322 5.783 4.287 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.622 3.384 4.111 1.00 0.00 C ATOM 765 CZ PHE A 53 6.748 4.665 3.561 1.00 0.00 C ATOM 0 H PHE A 53 3.747 6.290 7.180 1.00 0.00 H new ATOM 0 HA PHE A 53 3.232 3.512 6.549 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.368 4.977 8.146 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.379 3.237 7.935 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.442 6.484 6.122 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.974 2.234 5.814 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.419 6.771 3.862 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.949 2.521 3.550 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.174 4.791 2.577 1.00 0.00 H new ATOM 775 N GLY A 54 2.701 2.419 8.801 1.00 0.00 N ATOM 776 CA GLY A 54 2.078 1.876 10.041 1.00 0.00 C ATOM 777 C GLY A 54 0.555 1.792 9.862 1.00 0.00 C ATOM 778 O GLY A 54 0.022 2.100 8.813 1.00 0.00 O ATOM 0 H GLY A 54 2.957 1.719 8.104 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.483 0.888 10.260 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.319 2.515 10.890 1.00 0.00 H new ATOM 782 N LYS A 55 -0.152 1.402 10.887 1.00 0.00 N ATOM 783 CA LYS A 55 -1.612 1.313 10.810 1.00 0.00 C ATOM 784 C LYS A 55 -2.193 2.698 11.078 1.00 0.00 C ATOM 785 O LYS A 55 -1.501 3.602 11.495 1.00 0.00 O ATOM 786 CB LYS A 55 -2.039 0.291 11.868 1.00 0.00 C ATOM 787 CG LYS A 55 -3.354 0.649 12.537 1.00 0.00 C ATOM 788 CD LYS A 55 -4.526 0.076 11.740 1.00 0.00 C ATOM 789 CE LYS A 55 -5.388 -0.794 12.657 1.00 0.00 C ATOM 790 NZ LYS A 55 -6.788 -0.283 12.653 1.00 0.00 N ATOM 0 H LYS A 55 0.243 1.138 11.789 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.971 0.992 9.832 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.129 -0.690 11.403 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.260 0.214 12.627 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.371 0.258 13.554 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.450 1.732 12.610 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.124 0.885 11.320 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.156 -0.515 10.902 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.367 -1.830 12.319 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.987 -0.781 13.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.375 -0.874 13.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.800 0.699 12.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.167 -0.317 11.685 1.00 0.00 H new ATOM 804 N CYS A 56 -3.456 2.860 10.842 1.00 0.00 N ATOM 805 CA CYS A 56 -4.102 4.181 11.070 1.00 0.00 C ATOM 806 C CYS A 56 -4.162 4.472 12.570 1.00 0.00 C ATOM 807 O CYS A 56 -3.232 4.096 13.266 1.00 0.00 O ATOM 808 CB CYS A 56 -5.518 4.156 10.493 1.00 0.00 C ATOM 809 SG CYS A 56 -5.433 4.374 8.697 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.137 5.066 13.000 1.00 0.00 O ATOM 0 H CYS A 56 -4.079 2.129 10.497 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.522 4.961 10.578 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.005 3.211 10.734 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.120 4.948 10.939 1.00 0.00 H new