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 171:sc= 0.988 USER MOD Set 1.2: A 47 THR OG1 : rot -90:sc= 1.24 USER MOD Set 2.1: A 17 THR OG1 : rot 160:sc= -0.0892 USER MOD Set 2.2: A 33 ASN : amide:sc= -3.87! C(o=-15!,f=-29!) USER MOD Set 2.3: A 36 ASN : amide:sc= -11.1! C(o=-15!,f=-24!) USER MOD Set 3.1: A 26 SER OG : rot -148:sc= 0.183! USER MOD Set 3.2: A 49 THR OG1 : rot 24:sc= -0.0428! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0244 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.019 USER MOD Single : A 28 ASN : amide:sc= -0.0377 X(o=-0.038,f=-0.21) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= 0.0219 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.369 USER MOD Single : A 31 TYR OH : rot 0:sc= -1.83! USER MOD Single : A 34 LYS NZ :NH3+ -132:sc= -0.076 (180deg=-0.692) USER MOD Single : A 39 ASN : amide:sc= -5.05! C(o=-5!,f=-11!) USER MOD Single : A 45 ASN : amide:sc= -12.5! C(o=-12!,f=-13!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -11! C(o=-11!,f=-19!) USER MOD Single : A 55 LYS NZ :NH3+ -150:sc= -0.23 (180deg=-1.07) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.506 5.456 -1.974 1.00 0.00 N ATOM 70 CA VAL A 6 4.895 4.106 -2.476 1.00 0.00 C ATOM 71 C VAL A 6 4.462 3.964 -3.937 1.00 0.00 C ATOM 72 O VAL A 6 3.369 4.345 -4.309 1.00 0.00 O ATOM 73 CB VAL A 6 4.208 3.030 -1.632 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.713 1.648 -2.054 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.530 3.259 -0.155 1.00 0.00 C ATOM 0 HA VAL A 6 5.976 3.987 -2.403 1.00 0.00 H new ATOM 0 HB VAL A 6 3.130 3.084 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.223 0.882 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.485 1.483 -3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.791 1.593 -1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.041 2.493 0.447 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.608 3.205 -0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.171 4.243 0.148 1.00 0.00 H new ATOM 85 N ASP A 7 5.307 3.418 -4.768 1.00 0.00 N ATOM 86 CA ASP A 7 4.938 3.255 -6.204 1.00 0.00 C ATOM 87 C ASP A 7 4.183 1.937 -6.385 1.00 0.00 C ATOM 88 O ASP A 7 4.591 0.904 -5.892 1.00 0.00 O ATOM 89 CB ASP A 7 6.204 3.240 -7.060 1.00 0.00 C ATOM 90 CG ASP A 7 5.833 3.499 -8.522 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.965 4.324 -8.755 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.423 2.867 -9.384 1.00 0.00 O ATOM 0 H ASP A 7 6.235 3.078 -4.516 1.00 0.00 H new ATOM 0 HA ASP A 7 4.304 4.085 -6.514 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.902 4.001 -6.710 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.708 2.278 -6.966 1.00 0.00 H new ATOM 97 N CYS A 8 3.082 1.966 -7.085 1.00 0.00 N ATOM 98 CA CYS A 8 2.300 0.718 -7.288 1.00 0.00 C ATOM 99 C CYS A 8 1.911 0.585 -8.763 1.00 0.00 C ATOM 100 O CYS A 8 0.758 0.395 -9.096 1.00 0.00 O ATOM 101 CB CYS A 8 1.038 0.778 -6.429 1.00 0.00 C ATOM 102 SG CYS A 8 1.471 1.372 -4.773 1.00 0.00 S ATOM 0 H CYS A 8 2.692 2.800 -7.524 1.00 0.00 H new ATOM 0 HA CYS A 8 2.903 -0.143 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.304 1.442 -6.886 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.580 -0.209 -6.366 1.00 0.00 H new ATOM 107 N SER A 9 2.864 0.682 -9.649 1.00 0.00 N ATOM 108 CA SER A 9 2.548 0.561 -11.101 1.00 0.00 C ATOM 109 C SER A 9 2.659 -0.903 -11.535 1.00 0.00 C ATOM 110 O SER A 9 2.588 -1.218 -12.706 1.00 0.00 O ATOM 111 CB SER A 9 3.532 1.406 -11.909 1.00 0.00 C ATOM 112 OG SER A 9 2.824 2.111 -12.922 1.00 0.00 O ATOM 0 H SER A 9 3.848 0.840 -9.431 1.00 0.00 H new ATOM 0 HA SER A 9 1.532 0.914 -11.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.049 2.108 -11.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.294 0.768 -12.358 1.00 0.00 H new ATOM 0 HG SER A 9 3.452 2.655 -13.441 1.00 0.00 H new ATOM 118 N GLU A 10 2.835 -1.802 -10.604 1.00 0.00 N ATOM 119 CA GLU A 10 2.950 -3.242 -10.976 1.00 0.00 C ATOM 120 C GLU A 10 1.828 -4.038 -10.306 1.00 0.00 C ATOM 121 O GLU A 10 1.766 -5.248 -10.409 1.00 0.00 O ATOM 122 CB GLU A 10 4.305 -3.785 -10.510 1.00 0.00 C ATOM 123 CG GLU A 10 5.431 -3.094 -11.282 1.00 0.00 C ATOM 124 CD GLU A 10 6.019 -1.971 -10.425 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.399 -0.922 -10.352 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.078 -2.178 -9.857 1.00 0.00 O ATOM 0 H GLU A 10 2.904 -1.603 -9.606 1.00 0.00 H new ATOM 0 HA GLU A 10 2.869 -3.341 -12.058 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.427 -3.615 -9.440 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.350 -4.862 -10.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.207 -3.815 -11.539 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.049 -2.689 -12.219 1.00 0.00 H new ATOM 133 N TYR A 11 0.943 -3.373 -9.616 1.00 0.00 N ATOM 134 CA TYR A 11 -0.162 -4.078 -8.939 1.00 0.00 C ATOM 135 C TYR A 11 -1.357 -4.179 -9.903 1.00 0.00 C ATOM 136 O TYR A 11 -1.448 -3.430 -10.854 1.00 0.00 O ATOM 137 CB TYR A 11 -0.515 -3.293 -7.674 1.00 0.00 C ATOM 138 CG TYR A 11 0.691 -3.316 -6.758 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.688 -2.342 -6.891 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.824 -4.323 -5.790 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.813 -2.369 -6.057 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.954 -4.350 -4.958 1.00 0.00 C ATOM 143 CZ TYR A 11 2.945 -3.373 -5.092 1.00 0.00 C ATOM 144 OH TYR A 11 4.055 -3.399 -4.274 1.00 0.00 O ATOM 0 H TYR A 11 0.945 -2.360 -9.496 1.00 0.00 H new ATOM 0 HA TYR A 11 0.121 -5.092 -8.656 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.784 -2.267 -7.925 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.379 -3.737 -7.179 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.589 -1.568 -7.638 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.058 -5.077 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.579 -1.614 -6.159 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.058 -5.126 -4.214 1.00 0.00 H new ATOM 0 HH TYR A 11 3.991 -4.159 -3.659 1.00 0.00 H new ATOM 154 N PRO A 12 -2.208 -5.137 -9.646 1.00 0.00 N ATOM 155 CA PRO A 12 -2.072 -6.027 -8.484 1.00 0.00 C ATOM 156 C PRO A 12 -0.958 -7.059 -8.698 1.00 0.00 C ATOM 157 O PRO A 12 -0.752 -7.560 -9.785 1.00 0.00 O ATOM 158 CB PRO A 12 -3.436 -6.717 -8.394 1.00 0.00 C ATOM 159 CG PRO A 12 -4.055 -6.630 -9.811 1.00 0.00 C ATOM 160 CD PRO A 12 -3.365 -5.445 -10.511 1.00 0.00 C ATOM 0 HA PRO A 12 -1.804 -5.487 -7.576 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.328 -7.755 -8.079 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.074 -6.226 -7.659 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.894 -7.556 -10.363 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.133 -6.475 -9.756 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.049 -5.708 -11.520 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.035 -4.590 -10.600 1.00 0.00 H new ATOM 168 N LYS A 13 -0.240 -7.371 -7.653 1.00 0.00 N ATOM 169 CA LYS A 13 0.866 -8.362 -7.760 1.00 0.00 C ATOM 170 C LYS A 13 0.292 -9.778 -7.624 1.00 0.00 C ATOM 171 O LYS A 13 -0.626 -9.997 -6.861 1.00 0.00 O ATOM 172 CB LYS A 13 1.858 -8.117 -6.621 1.00 0.00 C ATOM 173 CG LYS A 13 3.257 -7.857 -7.185 1.00 0.00 C ATOM 174 CD LYS A 13 4.292 -8.031 -6.070 1.00 0.00 C ATOM 175 CE LYS A 13 5.634 -8.447 -6.675 1.00 0.00 C ATOM 176 NZ LYS A 13 6.487 -7.241 -6.862 1.00 0.00 N ATOM 0 H LYS A 13 -0.375 -6.977 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 13 1.365 -8.258 -8.723 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.534 -7.264 -6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.881 -8.981 -5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.466 -8.547 -8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.314 -6.849 -7.596 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.405 -7.099 -5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.953 -8.785 -5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.134 -9.162 -6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.475 -8.946 -7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.400 -7.522 -7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.010 -6.574 -7.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.648 -6.784 -5.942 1.00 0.00 H new ATOM 190 N PRO A 14 0.859 -10.701 -8.362 1.00 0.00 N ATOM 191 CA PRO A 14 0.429 -12.115 -8.336 1.00 0.00 C ATOM 192 C PRO A 14 0.996 -12.827 -7.104 1.00 0.00 C ATOM 193 O PRO A 14 0.973 -14.037 -7.001 1.00 0.00 O ATOM 194 CB PRO A 14 1.022 -12.691 -9.624 1.00 0.00 C ATOM 195 CG PRO A 14 2.201 -11.768 -10.012 1.00 0.00 C ATOM 196 CD PRO A 14 1.963 -10.422 -9.307 1.00 0.00 C ATOM 0 HA PRO A 14 -0.653 -12.234 -8.279 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.364 -13.714 -9.470 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.274 -12.720 -10.417 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.151 -12.204 -9.702 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.248 -11.635 -11.093 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.858 -10.081 -8.786 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.692 -9.642 -10.018 1.00 0.00 H new ATOM 204 N ALA A 15 1.500 -12.074 -6.170 1.00 0.00 N ATOM 205 CA ALA A 15 2.071 -12.672 -4.932 1.00 0.00 C ATOM 206 C ALA A 15 2.487 -11.540 -3.995 1.00 0.00 C ATOM 207 O ALA A 15 3.381 -10.773 -4.293 1.00 0.00 O ATOM 208 CB ALA A 15 3.294 -13.521 -5.282 1.00 0.00 C ATOM 0 H ALA A 15 1.542 -11.056 -6.211 1.00 0.00 H new ATOM 0 HA ALA A 15 1.328 -13.307 -4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.707 -13.956 -4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.000 -14.319 -5.964 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.047 -12.894 -5.759 1.00 0.00 H new ATOM 214 N CYS A 16 1.841 -11.420 -2.873 1.00 0.00 N ATOM 215 CA CYS A 16 2.196 -10.324 -1.929 1.00 0.00 C ATOM 216 C CYS A 16 3.226 -10.819 -0.918 1.00 0.00 C ATOM 217 O CYS A 16 3.148 -11.926 -0.424 1.00 0.00 O ATOM 218 CB CYS A 16 0.940 -9.850 -1.193 1.00 0.00 C ATOM 219 SG CYS A 16 -0.222 -9.166 -2.394 1.00 0.00 S ATOM 0 H CYS A 16 1.084 -12.031 -2.567 1.00 0.00 H new ATOM 0 HA CYS A 16 2.621 -9.493 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.482 -10.681 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.201 -9.096 -0.450 1.00 0.00 H new ATOM 224 N THR A 17 4.191 -10.000 -0.599 1.00 0.00 N ATOM 225 CA THR A 17 5.221 -10.418 0.388 1.00 0.00 C ATOM 226 C THR A 17 4.512 -10.960 1.626 1.00 0.00 C ATOM 227 O THR A 17 3.300 -10.972 1.696 1.00 0.00 O ATOM 228 CB THR A 17 6.085 -9.216 0.773 1.00 0.00 C ATOM 229 OG1 THR A 17 5.288 -8.040 0.764 1.00 0.00 O ATOM 230 CG2 THR A 17 7.230 -9.068 -0.231 1.00 0.00 C ATOM 0 H THR A 17 4.309 -9.061 -0.980 1.00 0.00 H new ATOM 0 HA THR A 17 5.861 -11.187 -0.043 1.00 0.00 H new ATOM 0 HB THR A 17 6.497 -9.367 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.721 -7.347 1.305 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.846 -8.211 0.043 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.840 -9.971 -0.223 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.821 -8.916 -1.230 1.00 0.00 H new ATOM 238 N LEU A 18 5.244 -11.415 2.602 1.00 0.00 N ATOM 239 CA LEU A 18 4.576 -11.955 3.815 1.00 0.00 C ATOM 240 C LEU A 18 5.062 -11.211 5.060 1.00 0.00 C ATOM 241 O LEU A 18 4.445 -11.273 6.105 1.00 0.00 O ATOM 242 CB LEU A 18 4.891 -13.445 3.952 1.00 0.00 C ATOM 243 CG LEU A 18 6.335 -13.702 3.519 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.944 -14.800 4.392 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.357 -14.147 2.055 1.00 0.00 C ATOM 0 H LEU A 18 6.264 -11.437 2.613 1.00 0.00 H new ATOM 0 HA LEU A 18 3.499 -11.817 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.747 -13.765 4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.206 -14.030 3.338 1.00 0.00 H new ATOM 0 HG LEU A 18 6.914 -12.786 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.973 -14.982 4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.929 -14.485 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.364 -15.716 4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.386 -14.330 1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.776 -15.063 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.924 -13.365 1.431 1.00 0.00 H new ATOM 257 N GLU A 19 6.151 -10.500 4.963 1.00 0.00 N ATOM 258 CA GLU A 19 6.647 -9.754 6.139 1.00 0.00 C ATOM 259 C GLU A 19 5.529 -8.854 6.634 1.00 0.00 C ATOM 260 O GLU A 19 4.399 -8.953 6.198 1.00 0.00 O ATOM 261 CB GLU A 19 7.853 -8.904 5.734 1.00 0.00 C ATOM 262 CG GLU A 19 7.411 -7.804 4.764 1.00 0.00 C ATOM 263 CD GLU A 19 7.847 -8.168 3.344 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.384 -9.249 3.169 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.639 -7.357 2.455 1.00 0.00 O ATOM 0 H GLU A 19 6.715 -10.407 4.118 1.00 0.00 H new ATOM 0 HA GLU A 19 6.951 -10.444 6.926 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.310 -8.460 6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.611 -9.532 5.265 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.328 -7.684 4.803 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.849 -6.850 5.056 1.00 0.00 H new ATOM 272 N TYR A 20 5.827 -7.970 7.527 1.00 0.00 N ATOM 273 CA TYR A 20 4.760 -7.064 8.024 1.00 0.00 C ATOM 274 C TYR A 20 5.239 -5.622 8.039 1.00 0.00 C ATOM 275 O TYR A 20 6.179 -5.249 8.712 1.00 0.00 O ATOM 276 CB TYR A 20 4.307 -7.475 9.418 1.00 0.00 C ATOM 277 CG TYR A 20 2.999 -6.787 9.753 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.980 -6.695 8.789 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.804 -6.243 11.028 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.772 -6.060 9.105 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.594 -5.610 11.342 1.00 0.00 C ATOM 282 CZ TYR A 20 0.580 -5.517 10.381 1.00 0.00 C ATOM 283 OH TYR A 20 -0.613 -4.896 10.691 1.00 0.00 O ATOM 0 H TYR A 20 6.751 -7.831 7.935 1.00 0.00 H new ATOM 0 HA TYR A 20 3.912 -7.144 7.343 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.183 -8.557 9.466 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.068 -7.208 10.152 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.128 -7.114 7.805 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.586 -6.311 11.770 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.011 -5.989 8.364 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.443 -5.193 12.327 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.584 -4.575 11.617 1.00 0.00 H new ATOM 293 N ARG A 21 4.552 -4.824 7.298 1.00 0.00 N ATOM 294 CA ARG A 21 4.855 -3.372 7.196 1.00 0.00 C ATOM 295 C ARG A 21 3.585 -2.717 6.667 1.00 0.00 C ATOM 296 O ARG A 21 3.499 -2.384 5.504 1.00 0.00 O ATOM 297 CB ARG A 21 6.012 -3.145 6.218 1.00 0.00 C ATOM 298 CG ARG A 21 7.139 -4.133 6.521 1.00 0.00 C ATOM 299 CD ARG A 21 8.340 -3.826 5.626 1.00 0.00 C ATOM 300 NE ARG A 21 8.624 -2.364 5.665 1.00 0.00 N ATOM 301 CZ ARG A 21 9.781 -1.935 6.090 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.013 -1.842 7.371 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.708 -1.600 5.233 1.00 0.00 N ATOM 0 H ARG A 21 3.758 -5.124 6.732 1.00 0.00 H new ATOM 0 HA ARG A 21 5.151 -2.954 8.158 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.666 -3.275 5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.378 -2.122 6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.426 -4.063 7.570 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.797 -5.154 6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.212 -4.386 5.963 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.135 -4.141 4.603 1.00 0.00 H new ATOM 0 HE ARG A 21 7.914 -1.698 5.360 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.290 -2.105 8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.917 -1.507 7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.528 -1.674 4.232 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.612 -1.265 5.565 1.00 0.00 H new ATOM 317 N PRO A 22 2.615 -2.607 7.535 1.00 0.00 N ATOM 318 CA PRO A 22 1.285 -2.077 7.186 1.00 0.00 C ATOM 319 C PRO A 22 1.307 -0.616 6.776 1.00 0.00 C ATOM 320 O PRO A 22 1.913 0.210 7.417 1.00 0.00 O ATOM 321 CB PRO A 22 0.463 -2.281 8.466 1.00 0.00 C ATOM 322 CG PRO A 22 1.480 -2.434 9.615 1.00 0.00 C ATOM 323 CD PRO A 22 2.771 -2.956 8.965 1.00 0.00 C ATOM 0 HA PRO A 22 0.871 -2.588 6.317 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.198 -1.433 8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.168 -3.166 8.385 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.652 -1.481 10.115 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.114 -3.129 10.371 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.654 -2.486 9.397 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.882 -4.031 9.104 1.00 0.00 H new ATOM 331 N LEU A 23 0.621 -0.291 5.711 1.00 0.00 N ATOM 332 CA LEU A 23 0.566 1.120 5.268 1.00 0.00 C ATOM 333 C LEU A 23 -0.889 1.584 5.329 1.00 0.00 C ATOM 334 O LEU A 23 -1.806 0.825 5.073 1.00 0.00 O ATOM 335 CB LEU A 23 1.105 1.221 3.844 1.00 0.00 C ATOM 336 CG LEU A 23 2.390 0.397 3.754 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.238 -0.673 2.680 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.562 1.309 3.400 1.00 0.00 C ATOM 0 H LEU A 23 0.098 -0.948 5.133 1.00 0.00 H new ATOM 0 HA LEU A 23 1.175 1.753 5.913 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.367 0.851 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.303 2.261 3.586 1.00 0.00 H new ATOM 0 HG LEU A 23 2.579 -0.079 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.155 -1.259 2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.405 -1.328 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.045 -0.198 1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.476 0.719 3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.373 1.789 2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.675 2.072 4.171 1.00 0.00 H new ATOM 350 N CYS A 24 -1.110 2.812 5.695 1.00 0.00 N ATOM 351 CA CYS A 24 -2.502 3.327 5.802 1.00 0.00 C ATOM 352 C CYS A 24 -2.886 4.021 4.491 1.00 0.00 C ATOM 353 O CYS A 24 -2.052 4.285 3.652 1.00 0.00 O ATOM 354 CB CYS A 24 -2.554 4.305 6.987 1.00 0.00 C ATOM 355 SG CYS A 24 -3.917 5.491 6.825 1.00 0.00 S ATOM 0 H CYS A 24 -0.381 3.487 5.927 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.211 2.517 5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.668 3.745 7.915 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.609 4.844 7.054 1.00 0.00 H new ATOM 360 N GLY A 25 -4.146 4.294 4.312 1.00 0.00 N ATOM 361 CA GLY A 25 -4.629 4.955 3.062 1.00 0.00 C ATOM 362 C GLY A 25 -5.461 6.185 3.418 1.00 0.00 C ATOM 363 O GLY A 25 -5.917 6.331 4.534 1.00 0.00 O ATOM 0 H GLY A 25 -4.878 4.084 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.781 5.245 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.227 4.256 2.478 1.00 0.00 H new ATOM 367 N SER A 26 -5.662 7.078 2.486 1.00 0.00 N ATOM 368 CA SER A 26 -6.470 8.295 2.793 1.00 0.00 C ATOM 369 C SER A 26 -7.911 7.871 3.082 1.00 0.00 C ATOM 370 O SER A 26 -8.621 8.512 3.830 1.00 0.00 O ATOM 371 CB SER A 26 -6.452 9.258 1.603 1.00 0.00 C ATOM 372 OG SER A 26 -5.981 8.577 0.456 1.00 0.00 O ATOM 0 H SER A 26 -5.305 7.019 1.532 1.00 0.00 H new ATOM 0 HA SER A 26 -6.045 8.801 3.660 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.453 9.649 1.422 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.811 10.112 1.822 1.00 0.00 H new ATOM 0 HG SER A 26 -5.493 9.203 -0.119 1.00 0.00 H new ATOM 378 N ASP A 27 -8.340 6.785 2.497 1.00 0.00 N ATOM 379 CA ASP A 27 -9.734 6.304 2.737 1.00 0.00 C ATOM 380 C ASP A 27 -9.934 6.059 4.235 1.00 0.00 C ATOM 381 O ASP A 27 -11.049 5.941 4.703 1.00 0.00 O ATOM 382 CB ASP A 27 -9.977 5.001 1.969 1.00 0.00 C ATOM 383 CG ASP A 27 -8.684 4.188 1.902 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.867 4.335 2.798 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.531 3.430 0.959 1.00 0.00 O ATOM 0 H ASP A 27 -7.786 6.209 1.863 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.440 7.059 2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.757 4.420 2.460 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.330 5.223 0.962 1.00 0.00 H new ATOM 390 N ASN A 28 -8.857 5.989 4.978 1.00 0.00 N ATOM 391 CA ASN A 28 -8.942 5.766 6.455 1.00 0.00 C ATOM 392 C ASN A 28 -8.912 4.269 6.772 1.00 0.00 C ATOM 393 O ASN A 28 -9.510 3.819 7.730 1.00 0.00 O ATOM 394 CB ASN A 28 -10.226 6.383 7.014 1.00 0.00 C ATOM 395 CG ASN A 28 -10.006 6.785 8.474 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.085 7.514 8.783 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.822 6.338 9.389 1.00 0.00 N ATOM 0 H ASN A 28 -7.907 6.078 4.617 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.082 6.246 6.923 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.510 7.255 6.425 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.046 5.669 6.942 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.687 6.601 10.365 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.595 5.726 9.128 1.00 0.00 H new ATOM 404 N LYS A 29 -8.203 3.493 5.999 1.00 0.00 N ATOM 405 CA LYS A 29 -8.126 2.034 6.294 1.00 0.00 C ATOM 406 C LYS A 29 -6.669 1.643 6.509 1.00 0.00 C ATOM 407 O LYS A 29 -5.775 2.470 6.488 1.00 0.00 O ATOM 408 CB LYS A 29 -8.692 1.199 5.140 1.00 0.00 C ATOM 409 CG LYS A 29 -9.535 2.072 4.220 1.00 0.00 C ATOM 410 CD LYS A 29 -10.616 1.219 3.550 1.00 0.00 C ATOM 411 CE LYS A 29 -10.030 0.524 2.317 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.708 1.031 1.090 1.00 0.00 N ATOM 0 H LYS A 29 -7.677 3.803 5.182 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.717 1.838 7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.877 0.746 4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.298 0.384 5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.996 2.879 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.903 2.536 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.995 0.477 4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.460 1.845 3.261 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.958 0.711 2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.161 -0.555 2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.559 0.360 0.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.727 1.130 1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.311 1.957 0.831 1.00 0.00 H new ATOM 426 N THR A 30 -6.432 0.381 6.705 1.00 0.00 N ATOM 427 CA THR A 30 -5.039 -0.100 6.921 1.00 0.00 C ATOM 428 C THR A 30 -4.707 -1.162 5.875 1.00 0.00 C ATOM 429 O THR A 30 -5.580 -1.728 5.246 1.00 0.00 O ATOM 430 CB THR A 30 -4.925 -0.730 8.317 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.937 0.295 9.301 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.619 -1.533 8.424 1.00 0.00 C ATOM 0 H THR A 30 -7.147 -0.346 6.726 1.00 0.00 H new ATOM 0 HA THR A 30 -4.349 0.739 6.836 1.00 0.00 H new ATOM 0 HB THR A 30 -5.769 -1.400 8.479 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.866 -0.106 10.192 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.545 -1.977 9.417 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.615 -2.322 7.672 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.770 -0.870 8.259 1.00 0.00 H new ATOM 440 N TYR A 31 -3.452 -1.455 5.710 1.00 0.00 N ATOM 441 CA TYR A 31 -3.051 -2.495 4.738 1.00 0.00 C ATOM 442 C TYR A 31 -1.948 -3.325 5.391 1.00 0.00 C ATOM 443 O TYR A 31 -1.138 -2.803 6.127 1.00 0.00 O ATOM 444 CB TYR A 31 -2.589 -1.839 3.434 1.00 0.00 C ATOM 445 CG TYR A 31 -3.817 -1.532 2.609 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.393 -2.526 1.810 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.395 -0.258 2.660 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.540 -2.245 1.059 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.543 0.023 1.911 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.114 -0.970 1.109 1.00 0.00 C ATOM 451 OH TYR A 31 -7.248 -0.695 0.371 1.00 0.00 O ATOM 0 H TYR A 31 -2.682 -1.013 6.213 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.885 -3.147 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.031 -0.926 3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.919 -2.504 2.889 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.952 -3.511 1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.954 0.510 3.279 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.982 -3.012 0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.988 1.006 1.952 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.518 -1.496 -0.125 1.00 0.00 H new ATOM 461 N GLY A 32 -1.939 -4.619 5.184 1.00 0.00 N ATOM 462 CA GLY A 32 -0.921 -5.465 5.863 1.00 0.00 C ATOM 463 C GLY A 32 0.492 -5.077 5.442 1.00 0.00 C ATOM 464 O GLY A 32 1.392 -5.022 6.256 1.00 0.00 O ATOM 0 H GLY A 32 -2.589 -5.119 4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.022 -5.362 6.943 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.099 -6.514 5.624 1.00 0.00 H new ATOM 468 N ASN A 33 0.708 -4.807 4.189 1.00 0.00 N ATOM 469 CA ASN A 33 2.081 -4.430 3.760 1.00 0.00 C ATOM 470 C ASN A 33 2.022 -3.649 2.454 1.00 0.00 C ATOM 471 O ASN A 33 0.992 -3.149 2.066 1.00 0.00 O ATOM 472 CB ASN A 33 2.940 -5.688 3.590 1.00 0.00 C ATOM 473 CG ASN A 33 2.284 -6.645 2.595 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.182 -6.410 2.142 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.922 -7.727 2.237 1.00 0.00 N ATOM 0 H ASN A 33 0.005 -4.830 3.451 1.00 0.00 H new ATOM 0 HA ASN A 33 2.533 -3.798 4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.935 -5.413 3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.067 -6.183 4.553 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.495 -8.376 1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.848 -7.923 2.618 1.00 0.00 H new ATOM 482 N LYS A 34 3.129 -3.518 1.791 1.00 0.00 N ATOM 483 CA LYS A 34 3.154 -2.744 0.522 1.00 0.00 C ATOM 484 C LYS A 34 2.240 -3.383 -0.522 1.00 0.00 C ATOM 485 O LYS A 34 1.686 -2.706 -1.358 1.00 0.00 O ATOM 486 CB LYS A 34 4.580 -2.721 -0.018 1.00 0.00 C ATOM 487 CG LYS A 34 4.964 -4.135 -0.466 1.00 0.00 C ATOM 488 CD LYS A 34 6.472 -4.197 -0.718 1.00 0.00 C ATOM 489 CE LYS A 34 6.812 -3.368 -1.957 1.00 0.00 C ATOM 490 NZ LYS A 34 7.289 -2.022 -1.534 1.00 0.00 N ATOM 0 H LYS A 34 4.025 -3.915 2.073 1.00 0.00 H new ATOM 0 HA LYS A 34 2.803 -1.732 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.655 -2.027 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.268 -2.369 0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.682 -4.859 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.421 -4.401 -1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.013 -3.816 0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.786 -5.231 -0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.580 -3.870 -2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.934 -3.271 -2.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.797 -1.290 -2.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.091 -1.886 -0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.313 -1.949 -1.699 1.00 0.00 H new ATOM 504 N CYS A 35 2.088 -4.673 -0.507 1.00 0.00 N ATOM 505 CA CYS A 35 1.212 -5.308 -1.523 1.00 0.00 C ATOM 506 C CYS A 35 -0.244 -5.012 -1.199 1.00 0.00 C ATOM 507 O CYS A 35 -1.026 -4.682 -2.063 1.00 0.00 O ATOM 508 CB CYS A 35 1.425 -6.813 -1.526 1.00 0.00 C ATOM 509 SG CYS A 35 0.718 -7.506 -3.040 1.00 0.00 S ATOM 0 H CYS A 35 2.527 -5.310 0.157 1.00 0.00 H new ATOM 0 HA CYS A 35 1.461 -4.905 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.489 -7.043 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.954 -7.261 -0.651 1.00 0.00 H new ATOM 514 N ASN A 36 -0.620 -5.128 0.039 1.00 0.00 N ATOM 515 CA ASN A 36 -2.034 -4.846 0.397 1.00 0.00 C ATOM 516 C ASN A 36 -2.334 -3.370 0.093 1.00 0.00 C ATOM 517 O ASN A 36 -3.364 -3.035 -0.460 1.00 0.00 O ATOM 518 CB ASN A 36 -2.272 -5.115 1.892 1.00 0.00 C ATOM 519 CG ASN A 36 -1.499 -6.354 2.368 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.274 -6.518 3.549 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.092 -7.245 1.510 1.00 0.00 N ATOM 0 H ASN A 36 -0.016 -5.403 0.814 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.689 -5.495 -0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.963 -4.246 2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.337 -5.257 2.073 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.589 -8.072 1.833 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.276 -7.116 0.515 1.00 0.00 H new ATOM 528 N PHE A 37 -1.439 -2.486 0.458 1.00 0.00 N ATOM 529 CA PHE A 37 -1.658 -1.027 0.213 1.00 0.00 C ATOM 530 C PHE A 37 -1.684 -0.724 -1.274 1.00 0.00 C ATOM 531 O PHE A 37 -2.620 -0.156 -1.802 1.00 0.00 O ATOM 532 CB PHE A 37 -0.517 -0.214 0.847 1.00 0.00 C ATOM 533 CG PHE A 37 -0.865 1.240 0.771 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.036 1.729 1.334 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.010 2.082 0.077 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.358 3.087 1.203 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.316 3.437 -0.056 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.495 3.941 0.507 1.00 0.00 C ATOM 0 H PHE A 37 -0.558 -2.715 0.919 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.616 -0.755 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.370 -0.514 1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.420 -0.406 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.697 1.065 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.895 1.688 -0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.268 3.473 1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.354 4.094 -0.591 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.738 4.988 0.404 1.00 0.00 H new ATOM 548 N CYS A 38 -0.638 -1.074 -1.934 1.00 0.00 N ATOM 549 CA CYS A 38 -0.530 -0.795 -3.393 1.00 0.00 C ATOM 550 C CYS A 38 -1.745 -1.351 -4.129 1.00 0.00 C ATOM 551 O CYS A 38 -2.391 -0.661 -4.886 1.00 0.00 O ATOM 552 CB CYS A 38 0.735 -1.440 -3.953 1.00 0.00 C ATOM 553 SG CYS A 38 2.116 -0.281 -3.808 1.00 0.00 S ATOM 0 H CYS A 38 0.167 -1.551 -1.528 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.485 0.284 -3.537 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.959 -2.359 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.585 -1.715 -4.997 1.00 0.00 H new ATOM 558 N ASN A 39 -2.061 -2.595 -3.922 1.00 0.00 N ATOM 559 CA ASN A 39 -3.227 -3.185 -4.615 1.00 0.00 C ATOM 560 C ASN A 39 -4.409 -2.219 -4.533 1.00 0.00 C ATOM 561 O ASN A 39 -5.177 -2.087 -5.462 1.00 0.00 O ATOM 562 CB ASN A 39 -3.582 -4.503 -3.935 1.00 0.00 C ATOM 563 CG ASN A 39 -2.951 -5.657 -4.705 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.073 -5.737 -5.909 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.276 -6.559 -4.056 1.00 0.00 N ATOM 0 H ASN A 39 -1.558 -3.228 -3.300 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.991 -3.365 -5.664 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.226 -4.501 -2.905 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.664 -4.625 -3.897 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.848 -7.336 -4.559 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.175 -6.490 -3.043 1.00 0.00 H new ATOM 572 N ALA A 40 -4.555 -1.528 -3.434 1.00 0.00 N ATOM 573 CA ALA A 40 -5.681 -0.562 -3.312 1.00 0.00 C ATOM 574 C ALA A 40 -5.428 0.607 -4.263 1.00 0.00 C ATOM 575 O ALA A 40 -6.320 1.085 -4.934 1.00 0.00 O ATOM 576 CB ALA A 40 -5.760 -0.047 -1.873 1.00 0.00 C ATOM 0 H ALA A 40 -3.945 -1.591 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.621 -1.051 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.585 0.660 -1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.926 -0.885 -1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.826 0.451 -1.613 1.00 0.00 H new ATOM 582 N VAL A 41 -4.208 1.064 -4.321 1.00 0.00 N ATOM 583 CA VAL A 41 -3.862 2.199 -5.222 1.00 0.00 C ATOM 584 C VAL A 41 -4.152 1.822 -6.677 1.00 0.00 C ATOM 585 O VAL A 41 -4.919 2.471 -7.357 1.00 0.00 O ATOM 586 CB VAL A 41 -2.370 2.506 -5.075 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.971 3.633 -6.035 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.083 2.928 -3.633 1.00 0.00 C ATOM 0 H VAL A 41 -3.428 0.696 -3.777 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.459 3.070 -4.953 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.791 1.615 -5.317 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.908 3.846 -5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.175 3.326 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.546 4.529 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.021 3.148 -3.523 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.665 3.818 -3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.358 2.120 -2.956 1.00 0.00 H new ATOM 598 N VAL A 42 -3.522 0.791 -7.166 1.00 0.00 N ATOM 599 CA VAL A 42 -3.727 0.380 -8.570 1.00 0.00 C ATOM 600 C VAL A 42 -5.185 -0.030 -8.816 1.00 0.00 C ATOM 601 O VAL A 42 -5.654 -0.011 -9.937 1.00 0.00 O ATOM 602 CB VAL A 42 -2.786 -0.787 -8.869 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.093 -1.968 -7.944 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.966 -1.213 -10.318 1.00 0.00 C ATOM 0 H VAL A 42 -2.867 0.212 -6.641 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.509 1.218 -9.232 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.757 -0.470 -8.701 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.415 -2.792 -8.168 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.961 -1.661 -6.906 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.122 -2.293 -8.098 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.298 -2.045 -10.538 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.998 -1.524 -10.480 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.732 -0.376 -10.975 1.00 0.00 H new ATOM 614 N GLU A 43 -5.915 -0.385 -7.794 1.00 0.00 N ATOM 615 CA GLU A 43 -7.337 -0.766 -8.008 1.00 0.00 C ATOM 616 C GLU A 43 -8.210 0.472 -7.831 1.00 0.00 C ATOM 617 O GLU A 43 -9.363 0.494 -8.211 1.00 0.00 O ATOM 618 CB GLU A 43 -7.755 -1.841 -7.002 1.00 0.00 C ATOM 619 CG GLU A 43 -8.652 -2.864 -7.698 1.00 0.00 C ATOM 620 CD GLU A 43 -9.943 -3.044 -6.896 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.916 -3.788 -5.929 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.934 -2.435 -7.263 1.00 0.00 O ATOM 0 H GLU A 43 -5.590 -0.427 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.458 -1.167 -9.014 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.873 -2.333 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.285 -1.386 -6.165 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.884 -2.531 -8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.132 -3.818 -7.788 1.00 0.00 H new ATOM 629 N SER A 44 -7.666 1.505 -7.249 1.00 0.00 N ATOM 630 CA SER A 44 -8.460 2.744 -7.043 1.00 0.00 C ATOM 631 C SER A 44 -8.061 3.786 -8.091 1.00 0.00 C ATOM 632 O SER A 44 -8.418 4.941 -8.002 1.00 0.00 O ATOM 633 CB SER A 44 -8.180 3.298 -5.645 1.00 0.00 C ATOM 634 OG SER A 44 -9.049 4.390 -5.392 1.00 0.00 O ATOM 0 H SER A 44 -6.705 1.543 -6.908 1.00 0.00 H new ATOM 0 HA SER A 44 -9.522 2.517 -7.141 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.328 2.520 -4.896 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.141 3.620 -5.570 1.00 0.00 H new ATOM 0 HG SER A 44 -8.976 4.655 -4.451 1.00 0.00 H new ATOM 640 N ASN A 45 -7.304 3.384 -9.075 1.00 0.00 N ATOM 641 CA ASN A 45 -6.853 4.337 -10.123 1.00 0.00 C ATOM 642 C ASN A 45 -5.891 5.353 -9.499 1.00 0.00 C ATOM 643 O ASN A 45 -5.490 6.319 -10.119 1.00 0.00 O ATOM 644 CB ASN A 45 -8.063 5.011 -10.806 1.00 0.00 C ATOM 645 CG ASN A 45 -8.442 6.348 -10.155 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.601 7.175 -9.867 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.705 6.602 -9.938 1.00 0.00 N ATOM 0 H ASN A 45 -6.977 2.426 -9.197 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.317 3.801 -10.906 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.835 5.176 -11.859 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.919 4.337 -10.767 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.983 7.493 -9.527 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.413 5.909 -10.179 1.00 0.00 H new ATOM 654 N GLY A 46 -5.484 5.103 -8.283 1.00 0.00 N ATOM 655 CA GLY A 46 -4.515 6.002 -7.599 1.00 0.00 C ATOM 656 C GLY A 46 -5.240 7.121 -6.855 1.00 0.00 C ATOM 657 O GLY A 46 -4.645 8.116 -6.491 1.00 0.00 O ATOM 0 H GLY A 46 -5.787 4.302 -7.729 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.911 5.426 -6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.831 6.431 -8.332 1.00 0.00 H new ATOM 661 N THR A 47 -6.505 6.962 -6.590 1.00 0.00 N ATOM 662 CA THR A 47 -7.225 8.024 -5.825 1.00 0.00 C ATOM 663 C THR A 47 -6.890 7.845 -4.346 1.00 0.00 C ATOM 664 O THR A 47 -7.109 8.723 -3.535 1.00 0.00 O ATOM 665 CB THR A 47 -8.741 7.909 -6.013 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.253 6.919 -5.133 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.063 7.532 -7.456 1.00 0.00 C ATOM 0 H THR A 47 -7.068 6.157 -6.864 1.00 0.00 H new ATOM 0 HA THR A 47 -6.912 9.003 -6.187 1.00 0.00 H new ATOM 0 HB THR A 47 -9.203 8.870 -5.788 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.247 6.048 -5.582 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.143 7.453 -7.579 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.677 8.299 -8.127 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.600 6.575 -7.694 1.00 0.00 H new ATOM 675 N LEU A 48 -6.352 6.707 -3.996 1.00 0.00 N ATOM 676 CA LEU A 48 -5.986 6.440 -2.589 1.00 0.00 C ATOM 677 C LEU A 48 -4.652 7.131 -2.294 1.00 0.00 C ATOM 678 O LEU A 48 -3.897 7.451 -3.190 1.00 0.00 O ATOM 679 CB LEU A 48 -5.868 4.909 -2.421 1.00 0.00 C ATOM 680 CG LEU A 48 -4.684 4.523 -1.522 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.038 4.805 -0.069 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.380 3.036 -1.699 1.00 0.00 C ATOM 0 H LEU A 48 -6.150 5.944 -4.642 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.733 6.823 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.791 4.518 -1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.748 4.444 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.807 5.108 -1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.198 4.531 0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.256 5.866 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.914 4.220 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.540 2.758 -1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.256 2.450 -1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.127 2.838 -2.741 1.00 0.00 H new ATOM 694 N THR A 49 -4.349 7.342 -1.049 1.00 0.00 N ATOM 695 CA THR A 49 -3.064 7.983 -0.701 1.00 0.00 C ATOM 696 C THR A 49 -2.672 7.617 0.718 1.00 0.00 C ATOM 697 O THR A 49 -3.402 7.829 1.665 1.00 0.00 O ATOM 698 CB THR A 49 -3.171 9.490 -0.808 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.207 9.965 0.040 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.469 9.864 -2.250 1.00 0.00 C ATOM 0 H THR A 49 -4.941 7.096 -0.256 1.00 0.00 H new ATOM 0 HA THR A 49 -2.307 7.628 -1.400 1.00 0.00 H new ATOM 0 HB THR A 49 -2.231 9.946 -0.498 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.356 9.323 0.766 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.548 10.948 -2.336 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.664 9.507 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.409 9.406 -2.558 1.00 0.00 H new ATOM 708 N LEU A 50 -1.512 7.080 0.857 1.00 0.00 N ATOM 709 CA LEU A 50 -1.008 6.691 2.186 1.00 0.00 C ATOM 710 C LEU A 50 -0.889 7.950 3.044 1.00 0.00 C ATOM 711 O LEU A 50 -0.532 9.007 2.564 1.00 0.00 O ATOM 712 CB LEU A 50 0.367 6.047 1.976 1.00 0.00 C ATOM 713 CG LEU A 50 1.160 5.993 3.277 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.992 4.613 3.903 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.636 6.232 2.958 1.00 0.00 C ATOM 0 H LEU A 50 -0.872 6.888 0.086 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.674 5.989 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.242 5.038 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.926 6.613 1.231 1.00 0.00 H new ATOM 0 HG LEU A 50 0.803 6.753 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.556 4.565 4.835 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.063 4.432 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.363 3.854 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.218 6.197 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.990 5.460 2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.754 7.210 2.492 1.00 0.00 H new ATOM 727 N SER A 51 -1.164 7.846 4.312 1.00 0.00 N ATOM 728 CA SER A 51 -1.038 9.038 5.193 1.00 0.00 C ATOM 729 C SER A 51 0.173 8.821 6.094 1.00 0.00 C ATOM 730 O SER A 51 0.706 9.742 6.682 1.00 0.00 O ATOM 731 CB SER A 51 -2.289 9.201 6.066 1.00 0.00 C ATOM 732 OG SER A 51 -2.625 10.580 6.156 1.00 0.00 O ATOM 0 H SER A 51 -1.470 6.990 4.776 1.00 0.00 H new ATOM 0 HA SER A 51 -0.924 9.935 4.585 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.120 8.640 5.639 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.108 8.794 7.061 1.00 0.00 H new ATOM 0 HG SER A 51 -3.425 10.686 6.712 1.00 0.00 H new ATOM 738 N HIS A 52 0.603 7.594 6.207 1.00 0.00 N ATOM 739 CA HIS A 52 1.769 7.279 7.066 1.00 0.00 C ATOM 740 C HIS A 52 2.030 5.779 7.005 1.00 0.00 C ATOM 741 O HIS A 52 1.170 5.003 6.631 1.00 0.00 O ATOM 742 CB HIS A 52 1.443 7.654 8.506 1.00 0.00 C ATOM 743 CG HIS A 52 0.267 6.832 8.955 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.236 6.196 10.186 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.916 6.504 8.333 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.926 5.521 10.265 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.667 5.678 9.165 1.00 0.00 N ATOM 0 H HIS A 52 0.189 6.791 5.734 1.00 0.00 H new ATOM 0 HA HIS A 52 2.643 7.833 6.723 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.303 7.470 9.150 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.213 8.717 8.578 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.216 6.836 7.350 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.223 4.925 11.115 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.586 5.278 8.975 1.00 0.00 H new ATOM 755 N PHE A 53 3.196 5.358 7.384 1.00 0.00 N ATOM 756 CA PHE A 53 3.491 3.903 7.361 1.00 0.00 C ATOM 757 C PHE A 53 2.794 3.236 8.550 1.00 0.00 C ATOM 758 O PHE A 53 2.131 3.886 9.333 1.00 0.00 O ATOM 759 CB PHE A 53 5.001 3.682 7.448 1.00 0.00 C ATOM 760 CG PHE A 53 5.631 4.066 6.133 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.825 5.416 5.825 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.018 3.075 5.220 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.404 5.780 4.607 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.598 3.440 3.999 1.00 0.00 C ATOM 765 CZ PHE A 53 6.792 4.792 3.693 1.00 0.00 C ATOM 0 H PHE A 53 3.957 5.954 7.708 1.00 0.00 H new ATOM 0 HA PHE A 53 3.126 3.466 6.432 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.423 4.280 8.256 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.216 2.638 7.678 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.527 6.178 6.530 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.869 2.032 5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.552 6.823 4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.896 2.678 3.293 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.241 5.073 2.752 1.00 0.00 H new ATOM 775 N GLY A 54 2.932 1.949 8.684 1.00 0.00 N ATOM 776 CA GLY A 54 2.270 1.237 9.815 1.00 0.00 C ATOM 777 C GLY A 54 0.763 1.144 9.564 1.00 0.00 C ATOM 778 O GLY A 54 0.276 1.406 8.483 1.00 0.00 O ATOM 0 H GLY A 54 3.476 1.355 8.058 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.691 0.238 9.923 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.460 1.766 10.749 1.00 0.00 H new ATOM 782 N LYS A 55 0.021 0.785 10.573 1.00 0.00 N ATOM 783 CA LYS A 55 -1.460 0.678 10.419 1.00 0.00 C ATOM 784 C LYS A 55 -2.101 2.024 10.765 1.00 0.00 C ATOM 785 O LYS A 55 -1.645 2.732 11.640 1.00 0.00 O ATOM 786 CB LYS A 55 -2.027 -0.407 11.355 1.00 0.00 C ATOM 787 CG LYS A 55 -0.898 -1.124 12.107 1.00 0.00 C ATOM 788 CD LYS A 55 -1.484 -2.264 12.943 1.00 0.00 C ATOM 789 CE LYS A 55 -2.045 -1.700 14.249 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.937 -1.109 15.054 1.00 0.00 N ATOM 0 H LYS A 55 0.376 0.560 11.502 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.686 0.406 9.388 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.715 0.046 12.069 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.600 -1.130 10.775 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.167 -1.516 11.400 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.372 -0.420 12.751 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.271 -2.771 12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.715 -3.007 13.155 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.798 -0.941 14.036 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.539 -2.489 14.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.161 -1.192 16.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.052 -1.617 14.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.824 -0.106 14.805 1.00 0.00 H new ATOM 804 N CYS A 56 -3.156 2.381 10.085 1.00 0.00 N ATOM 805 CA CYS A 56 -3.826 3.679 10.375 1.00 0.00 C ATOM 806 C CYS A 56 -4.541 3.598 11.726 1.00 0.00 C ATOM 807 O CYS A 56 -5.699 3.214 11.740 1.00 0.00 O ATOM 808 CB CYS A 56 -4.849 3.981 9.278 1.00 0.00 C ATOM 809 SG CYS A 56 -4.631 5.685 8.705 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.917 3.922 12.724 1.00 0.00 O ATOM 0 H CYS A 56 -3.583 1.829 9.341 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.078 4.472 10.407 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.723 3.287 8.447 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.860 3.841 9.660 1.00 0.00 H new