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 -79:sc= 0.5 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -4.52! C(o=-9!,f=-4!) USER MOD Set 2.1: A 44 SER OG : rot -3:sc= 1.69 USER MOD Set 2.2: A 47 THR OG1 : rot -18:sc= 0.548 USER MOD Set 3.1: A 17 THR OG1 : rot 143:sc= 0.352 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.377 K(o=0.028,f=-8.1!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.0525 X(o=0.028,f=-0.37) USER MOD Set 4.1: A 26 SER OG : rot -151:sc= 2.15 USER MOD Set 4.2: A 49 THR OG1 : rot 15:sc= 1.32! USER MOD Set 5.1: A 11 TYR OH : rot 70:sc= -2.4! USER MOD Set 5.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 5.3: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 21:sc= 0.616! USER MOD Single : A 20 TYR OH : rot 130:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.823 K(o=-0.82,f=-2.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -56:sc= 1.4 USER MOD Single : A 31 TYR OH : rot 14:sc= 0.903 USER MOD Single : A 39 ASN : amide:sc= -6.86! C(o=-6.9!,f=-15!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.087 4.759 -1.112 1.00 0.00 N ATOM 70 CA VAL A 6 5.563 3.603 -1.921 1.00 0.00 C ATOM 71 C VAL A 6 5.040 3.740 -3.352 1.00 0.00 C ATOM 72 O VAL A 6 3.997 4.313 -3.589 1.00 0.00 O ATOM 73 CB VAL A 6 5.039 2.302 -1.310 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.726 1.111 -1.979 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.337 2.283 0.191 1.00 0.00 C ATOM 0 HA VAL A 6 6.653 3.586 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 6 3.962 2.238 -1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.353 0.184 -1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.513 1.121 -3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.803 1.177 -1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.963 1.355 0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.413 2.349 0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.847 3.131 0.670 1.00 0.00 H new ATOM 85 N ASP A 7 5.758 3.220 -4.309 1.00 0.00 N ATOM 86 CA ASP A 7 5.297 3.323 -5.722 1.00 0.00 C ATOM 87 C ASP A 7 4.819 1.952 -6.206 1.00 0.00 C ATOM 88 O ASP A 7 5.558 0.988 -6.199 1.00 0.00 O ATOM 89 CB ASP A 7 6.454 3.803 -6.602 1.00 0.00 C ATOM 90 CG ASP A 7 5.990 3.880 -8.057 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.915 2.841 -8.691 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.715 4.978 -8.513 1.00 0.00 O ATOM 0 H ASP A 7 6.642 2.729 -4.174 1.00 0.00 H new ATOM 0 HA ASP A 7 4.474 4.035 -5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.798 4.781 -6.267 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.299 3.120 -6.514 1.00 0.00 H new ATOM 97 N CYS A 8 3.587 1.859 -6.627 1.00 0.00 N ATOM 98 CA CYS A 8 3.059 0.553 -7.112 1.00 0.00 C ATOM 99 C CYS A 8 3.033 0.554 -8.643 1.00 0.00 C ATOM 100 O CYS A 8 1.986 0.464 -9.254 1.00 0.00 O ATOM 101 CB CYS A 8 1.639 0.349 -6.579 1.00 0.00 C ATOM 102 SG CYS A 8 1.595 0.730 -4.809 1.00 0.00 S ATOM 0 H CYS A 8 2.923 2.633 -6.656 1.00 0.00 H new ATOM 0 HA CYS A 8 3.700 -0.255 -6.758 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.942 0.991 -7.117 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.320 -0.680 -6.748 1.00 0.00 H new ATOM 107 N SER A 9 4.174 0.664 -9.270 1.00 0.00 N ATOM 108 CA SER A 9 4.208 0.681 -10.762 1.00 0.00 C ATOM 109 C SER A 9 4.209 -0.753 -11.301 1.00 0.00 C ATOM 110 O SER A 9 4.155 -0.977 -12.494 1.00 0.00 O ATOM 111 CB SER A 9 5.472 1.401 -11.231 1.00 0.00 C ATOM 112 OG SER A 9 5.925 0.814 -12.443 1.00 0.00 O ATOM 0 H SER A 9 5.083 0.743 -8.814 1.00 0.00 H new ATOM 0 HA SER A 9 3.327 1.203 -11.135 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.266 2.461 -11.382 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.248 1.332 -10.468 1.00 0.00 H new ATOM 0 HG SER A 9 5.185 0.334 -12.871 1.00 0.00 H new ATOM 118 N GLU A 10 4.265 -1.725 -10.434 1.00 0.00 N ATOM 119 CA GLU A 10 4.262 -3.143 -10.896 1.00 0.00 C ATOM 120 C GLU A 10 3.021 -3.851 -10.349 1.00 0.00 C ATOM 121 O GLU A 10 2.826 -5.033 -10.546 1.00 0.00 O ATOM 122 CB GLU A 10 5.515 -3.845 -10.374 1.00 0.00 C ATOM 123 CG GLU A 10 5.441 -3.949 -8.850 1.00 0.00 C ATOM 124 CD GLU A 10 6.538 -3.085 -8.224 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.119 -2.288 -8.942 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.778 -3.236 -7.037 1.00 0.00 O ATOM 0 H GLU A 10 4.313 -1.599 -9.423 1.00 0.00 H new ATOM 0 HA GLU A 10 4.250 -3.174 -11.985 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.598 -4.839 -10.814 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.406 -3.290 -10.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.462 -3.622 -8.500 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.560 -4.987 -8.540 1.00 0.00 H new ATOM 133 N TYR A 11 2.188 -3.132 -9.652 1.00 0.00 N ATOM 134 CA TYR A 11 0.965 -3.735 -9.072 1.00 0.00 C ATOM 135 C TYR A 11 -0.162 -3.725 -10.112 1.00 0.00 C ATOM 136 O TYR A 11 -0.069 -3.057 -11.123 1.00 0.00 O ATOM 137 CB TYR A 11 0.577 -2.912 -7.840 1.00 0.00 C ATOM 138 CG TYR A 11 1.416 -3.375 -6.670 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.980 -4.430 -5.854 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.641 -2.754 -6.411 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.774 -4.855 -4.780 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.432 -3.178 -5.338 1.00 0.00 C ATOM 143 CZ TYR A 11 2.999 -4.228 -4.522 1.00 0.00 C ATOM 144 OH TYR A 11 3.779 -4.646 -3.464 1.00 0.00 O ATOM 0 H TYR A 11 2.308 -2.138 -9.459 1.00 0.00 H new ATOM 0 HA TYR A 11 1.142 -4.771 -8.783 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.740 -1.851 -8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.483 -3.037 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.035 -4.913 -6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.978 -1.944 -7.041 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.441 -5.667 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.377 -2.694 -5.140 1.00 0.00 H new ATOM 0 HH TYR A 11 4.148 -5.533 -3.660 1.00 0.00 H new ATOM 154 N PRO A 12 -1.187 -4.488 -9.832 1.00 0.00 N ATOM 155 CA PRO A 12 -1.282 -5.291 -8.606 1.00 0.00 C ATOM 156 C PRO A 12 -0.641 -6.668 -8.811 1.00 0.00 C ATOM 157 O PRO A 12 -0.308 -7.053 -9.915 1.00 0.00 O ATOM 158 CB PRO A 12 -2.795 -5.413 -8.391 1.00 0.00 C ATOM 159 CG PRO A 12 -3.457 -5.177 -9.779 1.00 0.00 C ATOM 160 CD PRO A 12 -2.355 -4.636 -10.713 1.00 0.00 C ATOM 0 HA PRO A 12 -0.764 -4.848 -7.755 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.053 -6.397 -8.000 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.144 -4.679 -7.664 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.875 -6.105 -10.171 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.279 -4.466 -9.699 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.152 -5.325 -11.533 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.642 -3.684 -11.160 1.00 0.00 H new ATOM 168 N LYS A 13 -0.462 -7.408 -7.752 1.00 0.00 N ATOM 169 CA LYS A 13 0.158 -8.757 -7.870 1.00 0.00 C ATOM 170 C LYS A 13 -0.811 -9.797 -7.296 1.00 0.00 C ATOM 171 O LYS A 13 -1.493 -9.529 -6.328 1.00 0.00 O ATOM 172 CB LYS A 13 1.474 -8.792 -7.085 1.00 0.00 C ATOM 173 CG LYS A 13 2.139 -7.410 -7.089 1.00 0.00 C ATOM 174 CD LYS A 13 3.088 -7.299 -5.894 1.00 0.00 C ATOM 175 CE LYS A 13 4.260 -8.267 -6.073 1.00 0.00 C ATOM 176 NZ LYS A 13 5.514 -7.623 -5.592 1.00 0.00 N ATOM 0 H LYS A 13 -0.720 -7.134 -6.804 1.00 0.00 H new ATOM 0 HA LYS A 13 0.364 -8.979 -8.917 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.284 -9.108 -6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.147 -9.527 -7.525 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.688 -7.261 -8.019 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.380 -6.629 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.458 -6.278 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.554 -7.526 -4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.074 -9.186 -5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.360 -8.544 -7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.311 -8.280 -5.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.692 -6.758 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.416 -7.380 -4.585 1.00 0.00 H new ATOM 190 N PRO A 14 -0.846 -10.957 -7.909 1.00 0.00 N ATOM 191 CA PRO A 14 -1.730 -12.057 -7.475 1.00 0.00 C ATOM 192 C PRO A 14 -1.137 -12.777 -6.263 1.00 0.00 C ATOM 193 O PRO A 14 -1.563 -13.853 -5.890 1.00 0.00 O ATOM 194 CB PRO A 14 -1.784 -12.977 -8.694 1.00 0.00 C ATOM 195 CG PRO A 14 -0.517 -12.670 -9.529 1.00 0.00 C ATOM 196 CD PRO A 14 -0.024 -11.278 -9.096 1.00 0.00 C ATOM 0 HA PRO A 14 -2.718 -11.717 -7.164 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.805 -14.024 -8.390 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.687 -12.796 -9.277 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.252 -13.423 -9.356 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.744 -12.685 -10.595 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.039 -11.289 -8.854 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.163 -10.542 -9.888 1.00 0.00 H new ATOM 204 N ALA A 15 -0.161 -12.183 -5.647 1.00 0.00 N ATOM 205 CA ALA A 15 0.475 -12.801 -4.453 1.00 0.00 C ATOM 206 C ALA A 15 1.217 -11.717 -3.676 1.00 0.00 C ATOM 207 O ALA A 15 2.197 -11.168 -4.138 1.00 0.00 O ATOM 208 CB ALA A 15 1.462 -13.880 -4.896 1.00 0.00 C ATOM 0 H ALA A 15 0.230 -11.282 -5.922 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.288 -13.255 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.926 -14.331 -4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.933 -14.647 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.232 -13.433 -5.525 1.00 0.00 H new ATOM 214 N CYS A 16 0.752 -11.394 -2.505 1.00 0.00 N ATOM 215 CA CYS A 16 1.426 -10.333 -1.706 1.00 0.00 C ATOM 216 C CYS A 16 2.641 -10.916 -0.992 1.00 0.00 C ATOM 217 O CYS A 16 2.624 -12.040 -0.532 1.00 0.00 O ATOM 218 CB CYS A 16 0.452 -9.773 -0.669 1.00 0.00 C ATOM 219 SG CYS A 16 -0.820 -8.800 -1.508 1.00 0.00 S ATOM 0 H CYS A 16 -0.065 -11.817 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 16 1.747 -9.534 -2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.007 -10.587 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.986 -9.152 0.050 1.00 0.00 H new ATOM 224 N THR A 17 3.694 -10.156 -0.884 1.00 0.00 N ATOM 225 CA THR A 17 4.904 -10.663 -0.185 1.00 0.00 C ATOM 226 C THR A 17 4.539 -10.939 1.269 1.00 0.00 C ATOM 227 O THR A 17 3.377 -11.028 1.617 1.00 0.00 O ATOM 228 CB THR A 17 6.012 -9.609 -0.238 1.00 0.00 C ATOM 229 OG1 THR A 17 5.676 -8.530 0.624 1.00 0.00 O ATOM 230 CG2 THR A 17 6.160 -9.091 -1.668 1.00 0.00 C ATOM 0 H THR A 17 3.768 -9.207 -1.250 1.00 0.00 H new ATOM 0 HA THR A 17 5.258 -11.574 -0.667 1.00 0.00 H new ATOM 0 HB THR A 17 6.953 -10.055 0.083 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.488 -8.193 1.057 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.950 -8.340 -1.703 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.416 -9.918 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.220 -8.644 -1.992 1.00 0.00 H new ATOM 238 N LEU A 18 5.507 -11.073 2.127 1.00 0.00 N ATOM 239 CA LEU A 18 5.183 -11.338 3.547 1.00 0.00 C ATOM 240 C LEU A 18 5.736 -10.211 4.419 1.00 0.00 C ATOM 241 O LEU A 18 5.348 -10.055 5.560 1.00 0.00 O ATOM 242 CB LEU A 18 5.774 -12.684 3.987 1.00 0.00 C ATOM 243 CG LEU A 18 7.147 -12.935 3.337 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.990 -13.210 1.838 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.072 -11.731 3.557 1.00 0.00 C ATOM 0 H LEU A 18 6.501 -11.011 1.907 1.00 0.00 H new ATOM 0 HA LEU A 18 4.100 -11.382 3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.875 -12.701 5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.090 -13.489 3.718 1.00 0.00 H new ATOM 0 HG LEU A 18 7.593 -13.811 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.971 -13.385 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.364 -14.091 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.523 -12.350 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.038 -11.925 3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.625 -10.843 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.210 -11.569 4.626 1.00 0.00 H new ATOM 257 N GLU A 19 6.631 -9.414 3.897 1.00 0.00 N ATOM 258 CA GLU A 19 7.181 -8.303 4.705 1.00 0.00 C ATOM 259 C GLU A 19 6.028 -7.566 5.356 1.00 0.00 C ATOM 260 O GLU A 19 5.120 -7.104 4.698 1.00 0.00 O ATOM 261 CB GLU A 19 7.952 -7.347 3.804 1.00 0.00 C ATOM 262 CG GLU A 19 9.296 -7.970 3.460 1.00 0.00 C ATOM 263 CD GLU A 19 9.487 -7.947 1.944 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.553 -8.314 1.248 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.557 -7.566 1.507 1.00 0.00 O ATOM 0 H GLU A 19 7.000 -9.489 2.949 1.00 0.00 H new ATOM 0 HA GLU A 19 7.855 -8.694 5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.386 -7.147 2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.097 -6.390 4.306 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.101 -7.420 3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.340 -8.995 3.829 1.00 0.00 H new ATOM 272 N TYR A 20 6.048 -7.463 6.643 1.00 0.00 N ATOM 273 CA TYR A 20 4.932 -6.763 7.332 1.00 0.00 C ATOM 274 C TYR A 20 5.202 -5.269 7.393 1.00 0.00 C ATOM 275 O TYR A 20 6.069 -4.793 8.099 1.00 0.00 O ATOM 276 CB TYR A 20 4.739 -7.307 8.737 1.00 0.00 C ATOM 277 CG TYR A 20 3.553 -6.623 9.375 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.328 -6.577 8.698 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.676 -6.034 10.638 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.225 -5.943 9.283 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.575 -5.399 11.224 1.00 0.00 C ATOM 282 CZ TYR A 20 1.349 -5.354 10.547 1.00 0.00 C ATOM 283 OH TYR A 20 0.264 -4.729 11.126 1.00 0.00 O ATOM 0 H TYR A 20 6.781 -7.828 7.251 1.00 0.00 H new ATOM 0 HA TYR A 20 4.020 -6.939 6.761 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.578 -8.385 8.704 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.636 -7.137 9.332 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.234 -7.031 7.723 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.620 -6.069 11.161 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.281 -5.908 8.760 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.670 -4.943 12.199 1.00 0.00 H new ATOM 0 HH TYR A 20 0.146 -5.059 12.041 1.00 0.00 H new ATOM 293 N ARG A 21 4.433 -4.541 6.655 1.00 0.00 N ATOM 294 CA ARG A 21 4.565 -3.059 6.620 1.00 0.00 C ATOM 295 C ARG A 21 3.165 -2.479 6.434 1.00 0.00 C ATOM 296 O ARG A 21 2.739 -2.237 5.326 1.00 0.00 O ATOM 297 CB ARG A 21 5.450 -2.638 5.441 1.00 0.00 C ATOM 298 CG ARG A 21 6.697 -3.523 5.375 1.00 0.00 C ATOM 299 CD ARG A 21 7.920 -2.658 5.069 1.00 0.00 C ATOM 300 NE ARG A 21 8.302 -1.889 6.288 1.00 0.00 N ATOM 301 CZ ARG A 21 9.370 -1.140 6.284 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.877 -0.730 5.153 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.932 -0.800 7.411 1.00 0.00 N ATOM 0 H ARG A 21 3.697 -4.914 6.056 1.00 0.00 H new ATOM 0 HA ARG A 21 5.020 -2.696 7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.889 -2.717 4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.742 -1.593 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.836 -4.046 6.321 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.575 -4.285 4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.751 -3.285 4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.699 -1.975 4.249 1.00 0.00 H new ATOM 0 HE ARG A 21 7.726 -1.949 7.128 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.438 -0.995 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.712 -0.144 5.151 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.536 -1.120 8.295 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.767 -0.214 7.408 1.00 0.00 H new ATOM 317 N PRO A 22 2.477 -2.291 7.522 1.00 0.00 N ATOM 318 CA PRO A 22 1.102 -1.783 7.490 1.00 0.00 C ATOM 319 C PRO A 22 1.049 -0.348 7.009 1.00 0.00 C ATOM 320 O PRO A 22 1.358 0.568 7.734 1.00 0.00 O ATOM 321 CB PRO A 22 0.629 -1.888 8.935 1.00 0.00 C ATOM 322 CG PRO A 22 1.908 -1.956 9.799 1.00 0.00 C ATOM 323 CD PRO A 22 3.009 -2.523 8.880 1.00 0.00 C ATOM 0 HA PRO A 22 0.475 -2.347 6.799 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.019 -1.028 9.209 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.013 -2.775 9.080 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.181 -0.969 10.172 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.758 -2.595 10.669 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.960 -2.013 9.031 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.182 -3.583 9.068 1.00 0.00 H new ATOM 331 N LEU A 23 0.640 -0.140 5.796 1.00 0.00 N ATOM 332 CA LEU A 23 0.542 1.238 5.292 1.00 0.00 C ATOM 333 C LEU A 23 -0.923 1.622 5.344 1.00 0.00 C ATOM 334 O LEU A 23 -1.765 0.977 4.749 1.00 0.00 O ATOM 335 CB LEU A 23 1.054 1.288 3.861 1.00 0.00 C ATOM 336 CG LEU A 23 2.289 0.398 3.745 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.263 -0.324 2.411 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.542 1.258 3.836 1.00 0.00 C ATOM 0 H LEU A 23 0.370 -0.869 5.135 1.00 0.00 H new ATOM 0 HA LEU A 23 1.139 1.927 5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.280 0.950 3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.301 2.313 3.585 1.00 0.00 H new ATOM 0 HG LEU A 23 2.292 -0.333 4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.144 -0.961 2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.364 -0.937 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.263 0.406 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.425 0.624 3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.542 1.988 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.557 1.779 4.794 1.00 0.00 H new ATOM 350 N CYS A 24 -1.250 2.645 6.067 1.00 0.00 N ATOM 351 CA CYS A 24 -2.680 3.026 6.155 1.00 0.00 C ATOM 352 C CYS A 24 -3.060 3.783 4.890 1.00 0.00 C ATOM 353 O CYS A 24 -2.260 3.932 3.987 1.00 0.00 O ATOM 354 CB CYS A 24 -2.933 3.874 7.402 1.00 0.00 C ATOM 355 SG CYS A 24 -4.000 2.943 8.527 1.00 0.00 S ATOM 0 H CYS A 24 -0.601 3.229 6.595 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.298 2.132 6.239 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.990 4.118 7.891 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.404 4.818 7.128 1.00 0.00 H new ATOM 360 N GLY A 25 -4.279 4.209 4.781 1.00 0.00 N ATOM 361 CA GLY A 25 -4.698 4.897 3.531 1.00 0.00 C ATOM 362 C GLY A 25 -5.786 5.930 3.780 1.00 0.00 C ATOM 363 O GLY A 25 -6.409 5.968 4.822 1.00 0.00 O ATOM 0 H GLY A 25 -5.001 4.114 5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.834 5.384 3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.058 4.158 2.815 1.00 0.00 H new ATOM 367 N SER A 26 -6.002 6.780 2.814 1.00 0.00 N ATOM 368 CA SER A 26 -7.039 7.835 2.954 1.00 0.00 C ATOM 369 C SER A 26 -8.409 7.164 3.071 1.00 0.00 C ATOM 370 O SER A 26 -9.288 7.643 3.761 1.00 0.00 O ATOM 371 CB SER A 26 -7.001 8.756 1.725 1.00 0.00 C ATOM 372 OG SER A 26 -5.846 8.464 0.952 1.00 0.00 O ATOM 0 H SER A 26 -5.499 6.787 1.927 1.00 0.00 H new ATOM 0 HA SER A 26 -6.851 8.433 3.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.899 8.616 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.987 9.800 2.039 1.00 0.00 H new ATOM 0 HG SER A 26 -5.560 9.270 0.473 1.00 0.00 H new ATOM 378 N ASP A 27 -8.595 6.045 2.417 1.00 0.00 N ATOM 379 CA ASP A 27 -9.903 5.336 2.514 1.00 0.00 C ATOM 380 C ASP A 27 -10.256 5.185 3.990 1.00 0.00 C ATOM 381 O ASP A 27 -11.410 5.069 4.353 1.00 0.00 O ATOM 382 CB ASP A 27 -9.789 3.950 1.873 1.00 0.00 C ATOM 383 CG ASP A 27 -8.385 3.391 2.113 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.781 3.766 3.105 1.00 0.00 O ATOM 385 OD2 ASP A 27 -7.939 2.595 1.302 1.00 0.00 O ATOM 0 H ASP A 27 -7.899 5.595 1.823 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.676 5.903 1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.536 3.279 2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.988 4.015 0.803 1.00 0.00 H new ATOM 390 N ASN A 28 -9.247 5.192 4.827 1.00 0.00 N ATOM 391 CA ASN A 28 -9.446 5.062 6.308 1.00 0.00 C ATOM 392 C ASN A 28 -9.257 3.606 6.736 1.00 0.00 C ATOM 393 O ASN A 28 -9.948 3.111 7.604 1.00 0.00 O ATOM 394 CB ASN A 28 -10.846 5.537 6.716 1.00 0.00 C ATOM 395 CG ASN A 28 -10.874 5.831 8.218 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.152 5.222 8.983 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.684 6.747 8.677 1.00 0.00 N ATOM 0 H ASN A 28 -8.272 5.284 4.541 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.706 5.688 6.806 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.114 6.432 6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.585 4.774 6.471 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.710 6.950 9.676 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.290 7.259 8.036 1.00 0.00 H new ATOM 404 N LYS A 29 -8.321 2.917 6.141 1.00 0.00 N ATOM 405 CA LYS A 29 -8.087 1.499 6.524 1.00 0.00 C ATOM 406 C LYS A 29 -6.585 1.236 6.630 1.00 0.00 C ATOM 407 O LYS A 29 -5.776 2.144 6.601 1.00 0.00 O ATOM 408 CB LYS A 29 -8.688 0.556 5.477 1.00 0.00 C ATOM 409 CG LYS A 29 -9.690 1.307 4.603 1.00 0.00 C ATOM 410 CD LYS A 29 -10.775 0.341 4.125 1.00 0.00 C ATOM 411 CE LYS A 29 -11.747 0.062 5.273 1.00 0.00 C ATOM 412 NZ LYS A 29 -13.066 -0.351 4.718 1.00 0.00 N ATOM 0 H LYS A 29 -7.710 3.276 5.407 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.565 1.316 7.486 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.896 0.137 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.181 -0.281 5.971 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.139 2.125 5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.181 1.751 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.310 0.768 3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.323 -0.590 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.350 -0.722 5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.863 0.953 5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.727 -0.541 5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.445 0.411 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.948 -1.212 4.147 1.00 0.00 H new ATOM 426 N THR A 30 -6.213 -0.008 6.749 1.00 0.00 N ATOM 427 CA THR A 30 -4.767 -0.357 6.860 1.00 0.00 C ATOM 428 C THR A 30 -4.419 -1.414 5.811 1.00 0.00 C ATOM 429 O THR A 30 -5.273 -2.123 5.319 1.00 0.00 O ATOM 430 CB THR A 30 -4.483 -0.917 8.262 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.767 0.081 9.232 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.009 -1.335 8.376 1.00 0.00 C ATOM 0 H THR A 30 -6.851 -0.803 6.774 1.00 0.00 H new ATOM 0 HA THR A 30 -4.163 0.535 6.695 1.00 0.00 H new ATOM 0 HB THR A 30 -5.114 -1.790 8.433 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.249 0.889 9.032 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.819 -1.730 9.374 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.790 -2.103 7.634 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.371 -0.469 8.201 1.00 0.00 H new ATOM 440 N TYR A 31 -3.166 -1.530 5.476 1.00 0.00 N ATOM 441 CA TYR A 31 -2.750 -2.544 4.474 1.00 0.00 C ATOM 442 C TYR A 31 -1.541 -3.299 5.023 1.00 0.00 C ATOM 443 O TYR A 31 -0.454 -2.774 5.095 1.00 0.00 O ATOM 444 CB TYR A 31 -2.412 -1.858 3.148 1.00 0.00 C ATOM 445 CG TYR A 31 -3.673 -1.253 2.571 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.113 0.011 2.996 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.407 -1.961 1.612 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.284 0.560 2.458 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.577 -1.410 1.076 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.015 -0.150 1.498 1.00 0.00 C ATOM 451 OH TYR A 31 -7.169 0.390 0.968 1.00 0.00 O ATOM 0 H TYR A 31 -2.409 -0.962 5.856 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.560 -3.249 4.288 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.661 -1.084 3.305 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.986 -2.578 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.549 0.559 3.737 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.070 -2.934 1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.623 1.532 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.142 -1.958 0.336 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.217 1.343 1.192 1.00 0.00 H new ATOM 461 N GLY A 32 -1.752 -4.521 5.445 1.00 0.00 N ATOM 462 CA GLY A 32 -0.660 -5.343 6.048 1.00 0.00 C ATOM 463 C GLY A 32 0.723 -4.947 5.522 1.00 0.00 C ATOM 464 O GLY A 32 1.610 -4.627 6.290 1.00 0.00 O ATOM 0 H GLY A 32 -2.655 -4.992 5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.680 -5.231 7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.840 -6.396 5.833 1.00 0.00 H new ATOM 468 N ASN A 33 0.934 -4.967 4.235 1.00 0.00 N ATOM 469 CA ASN A 33 2.279 -4.593 3.721 1.00 0.00 C ATOM 470 C ASN A 33 2.156 -3.760 2.455 1.00 0.00 C ATOM 471 O ASN A 33 1.087 -3.323 2.076 1.00 0.00 O ATOM 472 CB ASN A 33 3.103 -5.847 3.429 1.00 0.00 C ATOM 473 CG ASN A 33 2.426 -6.692 2.353 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.343 -6.376 1.900 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.031 -7.766 1.922 1.00 0.00 N ATOM 0 H ASN A 33 0.245 -5.222 3.528 1.00 0.00 H new ATOM 0 HA ASN A 33 2.782 -4.002 4.486 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.103 -5.564 3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.220 -6.433 4.340 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.595 -8.343 1.203 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.940 -8.028 2.305 1.00 0.00 H new ATOM 482 N LYS A 34 3.258 -3.524 1.811 1.00 0.00 N ATOM 483 CA LYS A 34 3.244 -2.702 0.575 1.00 0.00 C ATOM 484 C LYS A 34 2.351 -3.338 -0.479 1.00 0.00 C ATOM 485 O LYS A 34 1.752 -2.649 -1.277 1.00 0.00 O ATOM 486 CB LYS A 34 4.669 -2.563 0.043 1.00 0.00 C ATOM 487 CG LYS A 34 5.238 -3.948 -0.278 1.00 0.00 C ATOM 488 CD LYS A 34 5.897 -3.915 -1.660 1.00 0.00 C ATOM 489 CE LYS A 34 6.316 -5.329 -2.063 1.00 0.00 C ATOM 490 NZ LYS A 34 6.831 -5.313 -3.461 1.00 0.00 N ATOM 0 H LYS A 34 4.177 -3.868 2.090 1.00 0.00 H new ATOM 0 HA LYS A 34 2.846 -1.715 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.674 -1.941 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.296 -2.064 0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.967 -4.239 0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.443 -4.694 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.203 -3.507 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.767 -3.258 -1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.085 -5.700 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.467 -6.008 -1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.117 -6.274 -3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.085 -4.976 -4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.652 -4.677 -3.521 1.00 0.00 H new ATOM 504 N CYS A 35 2.234 -4.631 -0.501 1.00 0.00 N ATOM 505 CA CYS A 35 1.354 -5.242 -1.512 1.00 0.00 C ATOM 506 C CYS A 35 -0.069 -4.766 -1.256 1.00 0.00 C ATOM 507 O CYS A 35 -0.585 -3.939 -1.969 1.00 0.00 O ATOM 508 CB CYS A 35 1.413 -6.766 -1.422 1.00 0.00 C ATOM 509 SG CYS A 35 0.237 -7.474 -2.603 1.00 0.00 S ATOM 0 H CYS A 35 2.705 -5.280 0.130 1.00 0.00 H new ATOM 0 HA CYS A 35 1.680 -4.947 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.422 -7.117 -1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.173 -7.093 -0.410 1.00 0.00 H new ATOM 514 N ASN A 36 -0.698 -5.279 -0.233 1.00 0.00 N ATOM 515 CA ASN A 36 -2.096 -4.865 0.085 1.00 0.00 C ATOM 516 C ASN A 36 -2.276 -3.358 -0.140 1.00 0.00 C ATOM 517 O ASN A 36 -3.223 -2.932 -0.771 1.00 0.00 O ATOM 518 CB ASN A 36 -2.402 -5.193 1.547 1.00 0.00 C ATOM 519 CG ASN A 36 -2.591 -6.702 1.702 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.703 -7.191 1.707 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.541 -7.464 1.831 1.00 0.00 N ATOM 0 H ASN A 36 -0.301 -5.972 0.401 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.778 -5.405 -0.572 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.588 -4.850 2.186 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.302 -4.668 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.653 -8.472 1.936 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.608 -7.052 1.827 1.00 0.00 H new ATOM 528 N PHE A 37 -1.391 -2.538 0.373 1.00 0.00 N ATOM 529 CA PHE A 37 -1.557 -1.067 0.173 1.00 0.00 C ATOM 530 C PHE A 37 -1.665 -0.774 -1.305 1.00 0.00 C ATOM 531 O PHE A 37 -2.515 -0.034 -1.766 1.00 0.00 O ATOM 532 CB PHE A 37 -0.362 -0.314 0.762 1.00 0.00 C ATOM 533 CG PHE A 37 -0.589 1.155 0.579 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.588 1.824 1.281 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.199 1.831 -0.342 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.798 3.195 1.054 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.002 3.196 -0.570 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.000 3.879 0.128 1.00 0.00 C ATOM 0 H PHE A 37 -0.573 -2.819 0.914 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.463 -0.737 0.681 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.249 -0.551 1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.560 -0.619 0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.198 1.292 1.996 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.967 1.300 -0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.573 3.720 1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.621 3.721 -1.282 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.158 4.933 -0.047 1.00 0.00 H new ATOM 548 N CYS A 38 -0.798 -1.360 -2.036 1.00 0.00 N ATOM 549 CA CYS A 38 -0.787 -1.163 -3.512 1.00 0.00 C ATOM 550 C CYS A 38 -2.125 -1.622 -4.102 1.00 0.00 C ATOM 551 O CYS A 38 -2.730 -0.918 -4.867 1.00 0.00 O ATOM 552 CB CYS A 38 0.360 -1.955 -4.141 1.00 0.00 C ATOM 553 SG CYS A 38 1.912 -1.052 -3.913 1.00 0.00 S ATOM 0 H CYS A 38 -0.073 -1.984 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.642 -0.105 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.430 -2.941 -3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.170 -2.110 -5.203 1.00 0.00 H new ATOM 558 N ASN A 39 -2.598 -2.789 -3.747 1.00 0.00 N ATOM 559 CA ASN A 39 -3.896 -3.267 -4.282 1.00 0.00 C ATOM 560 C ASN A 39 -4.923 -2.138 -4.200 1.00 0.00 C ATOM 561 O ASN A 39 -5.835 -2.050 -4.997 1.00 0.00 O ATOM 562 CB ASN A 39 -4.369 -4.442 -3.429 1.00 0.00 C ATOM 563 CG ASN A 39 -3.248 -5.474 -3.291 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.322 -5.294 -2.536 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.302 -6.563 -3.991 1.00 0.00 N ATOM 0 H ASN A 39 -2.133 -3.431 -3.105 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.782 -3.578 -5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.672 -4.088 -2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.245 -4.903 -3.885 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.565 -7.263 -3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.081 -6.720 -4.630 1.00 0.00 H new ATOM 572 N ALA A 40 -4.781 -1.273 -3.234 1.00 0.00 N ATOM 573 CA ALA A 40 -5.743 -0.146 -3.091 1.00 0.00 C ATOM 574 C ALA A 40 -5.389 0.946 -4.100 1.00 0.00 C ATOM 575 O ALA A 40 -6.248 1.555 -4.706 1.00 0.00 O ATOM 576 CB ALA A 40 -5.645 0.419 -1.673 1.00 0.00 C ATOM 0 H ALA A 40 -4.038 -1.299 -2.536 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.758 -0.498 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.347 1.245 -1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.886 -0.362 -0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.631 0.777 -1.493 1.00 0.00 H new ATOM 582 N VAL A 41 -4.123 1.196 -4.277 1.00 0.00 N ATOM 583 CA VAL A 41 -3.681 2.247 -5.238 1.00 0.00 C ATOM 584 C VAL A 41 -3.953 1.795 -6.676 1.00 0.00 C ATOM 585 O VAL A 41 -4.074 2.597 -7.578 1.00 0.00 O ATOM 586 CB VAL A 41 -2.177 2.455 -5.067 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.699 3.561 -6.009 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.878 2.837 -3.617 1.00 0.00 C ATOM 0 H VAL A 41 -3.367 0.713 -3.793 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.227 3.170 -5.043 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.651 1.532 -5.310 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.626 3.707 -5.884 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.909 3.277 -7.040 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.221 4.489 -5.775 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.805 2.986 -3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.403 3.759 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.212 2.039 -2.954 1.00 0.00 H new ATOM 598 N VAL A 42 -4.028 0.515 -6.892 1.00 0.00 N ATOM 599 CA VAL A 42 -4.271 -0.013 -8.260 1.00 0.00 C ATOM 600 C VAL A 42 -5.768 -0.196 -8.477 1.00 0.00 C ATOM 601 O VAL A 42 -6.259 -0.144 -9.588 1.00 0.00 O ATOM 602 CB VAL A 42 -3.556 -1.360 -8.397 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.061 -1.174 -8.148 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.099 -2.333 -7.361 1.00 0.00 C ATOM 0 H VAL A 42 -3.930 -0.198 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.890 0.685 -9.005 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.723 -1.749 -9.401 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.554 -2.134 -8.246 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.655 -0.473 -8.877 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.906 -0.782 -7.143 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.589 -3.291 -7.460 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.929 -1.933 -6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.168 -2.473 -7.519 1.00 0.00 H new ATOM 614 N GLU A 43 -6.498 -0.413 -7.423 1.00 0.00 N ATOM 615 CA GLU A 43 -7.964 -0.602 -7.561 1.00 0.00 C ATOM 616 C GLU A 43 -8.656 0.749 -7.420 1.00 0.00 C ATOM 617 O GLU A 43 -9.811 0.907 -7.763 1.00 0.00 O ATOM 618 CB GLU A 43 -8.468 -1.562 -6.478 1.00 0.00 C ATOM 619 CG GLU A 43 -9.543 -2.473 -7.070 1.00 0.00 C ATOM 620 CD GLU A 43 -10.679 -2.644 -6.059 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.498 -2.242 -4.922 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.709 -3.174 -6.441 1.00 0.00 O ATOM 0 H GLU A 43 -6.141 -0.468 -6.469 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.188 -1.027 -8.539 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.642 -2.159 -6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.875 -0.999 -5.638 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.927 -2.046 -7.996 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.115 -3.444 -7.320 1.00 0.00 H new ATOM 629 N SER A 44 -7.959 1.733 -6.917 1.00 0.00 N ATOM 630 CA SER A 44 -8.589 3.070 -6.760 1.00 0.00 C ATOM 631 C SER A 44 -8.113 3.994 -7.883 1.00 0.00 C ATOM 632 O SER A 44 -8.193 5.200 -7.776 1.00 0.00 O ATOM 633 CB SER A 44 -8.196 3.666 -5.408 1.00 0.00 C ATOM 634 OG SER A 44 -8.624 5.020 -5.350 1.00 0.00 O ATOM 0 H SER A 44 -6.988 1.667 -6.611 1.00 0.00 H new ATOM 0 HA SER A 44 -9.673 2.967 -6.809 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.651 3.094 -4.599 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.116 3.608 -5.272 1.00 0.00 H new ATOM 0 HG SER A 44 -9.021 5.275 -6.209 1.00 0.00 H new ATOM 640 N ASN A 45 -7.615 3.435 -8.957 1.00 0.00 N ATOM 641 CA ASN A 45 -7.124 4.271 -10.086 1.00 0.00 C ATOM 642 C ASN A 45 -5.912 5.078 -9.619 1.00 0.00 C ATOM 643 O ASN A 45 -5.530 6.062 -10.223 1.00 0.00 O ATOM 644 CB ASN A 45 -8.232 5.211 -10.556 1.00 0.00 C ATOM 645 CG ASN A 45 -9.279 4.413 -11.336 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.048 3.671 -10.758 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.342 4.535 -12.634 1.00 0.00 N ATOM 0 H ASN A 45 -7.528 2.428 -9.098 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.834 3.630 -10.919 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.696 5.701 -9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.815 5.997 -11.185 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.037 4.007 -13.163 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.697 5.158 -13.120 1.00 0.00 H new ATOM 654 N GLY A 46 -5.305 4.658 -8.544 1.00 0.00 N ATOM 655 CA GLY A 46 -4.111 5.375 -8.015 1.00 0.00 C ATOM 656 C GLY A 46 -4.541 6.706 -7.406 1.00 0.00 C ATOM 657 O GLY A 46 -3.741 7.598 -7.203 1.00 0.00 O ATOM 0 H GLY A 46 -5.588 3.840 -8.004 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.611 4.764 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.392 5.546 -8.816 1.00 0.00 H new ATOM 661 N THR A 47 -5.799 6.840 -7.104 1.00 0.00 N ATOM 662 CA THR A 47 -6.290 8.103 -6.495 1.00 0.00 C ATOM 663 C THR A 47 -6.184 7.990 -4.975 1.00 0.00 C ATOM 664 O THR A 47 -6.350 8.956 -4.257 1.00 0.00 O ATOM 665 CB THR A 47 -7.750 8.329 -6.893 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.565 7.343 -6.272 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.889 8.227 -8.412 1.00 0.00 C ATOM 0 H THR A 47 -6.512 6.126 -7.253 1.00 0.00 H new ATOM 0 HA THR A 47 -5.690 8.943 -6.846 1.00 0.00 H new ATOM 0 HB THR A 47 -8.067 9.320 -6.569 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.006 6.592 -5.982 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.930 8.388 -8.694 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.263 8.983 -8.886 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.573 7.237 -8.741 1.00 0.00 H new ATOM 675 N LEU A 48 -5.903 6.813 -4.478 1.00 0.00 N ATOM 676 CA LEU A 48 -5.779 6.626 -3.026 1.00 0.00 C ATOM 677 C LEU A 48 -4.400 7.121 -2.594 1.00 0.00 C ATOM 678 O LEU A 48 -3.436 7.025 -3.328 1.00 0.00 O ATOM 679 CB LEU A 48 -5.944 5.127 -2.742 1.00 0.00 C ATOM 680 CG LEU A 48 -5.133 4.701 -1.522 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.054 3.977 -0.551 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.004 3.771 -1.975 1.00 0.00 C ATOM 0 H LEU A 48 -5.755 5.971 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.534 7.184 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.997 4.900 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.625 4.553 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.701 5.571 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.486 3.667 0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.858 4.646 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.478 3.099 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.418 3.461 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.429 2.892 -2.459 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.360 4.297 -2.679 1.00 0.00 H new ATOM 694 N THR A 49 -4.297 7.636 -1.407 1.00 0.00 N ATOM 695 CA THR A 49 -2.981 8.119 -0.929 1.00 0.00 C ATOM 696 C THR A 49 -2.615 7.413 0.363 1.00 0.00 C ATOM 697 O THR A 49 -3.434 7.206 1.235 1.00 0.00 O ATOM 698 CB THR A 49 -3.044 9.617 -0.668 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.849 9.864 0.476 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.649 10.300 -1.879 1.00 0.00 C ATOM 0 H THR A 49 -5.068 7.743 -0.747 1.00 0.00 H new ATOM 0 HA THR A 49 -2.231 7.909 -1.692 1.00 0.00 H new ATOM 0 HB THR A 49 -2.042 10.007 -0.489 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.980 9.028 0.970 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.699 11.375 -1.703 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.030 10.104 -2.754 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.653 9.913 -2.051 1.00 0.00 H new ATOM 708 N LEU A 50 -1.380 7.066 0.493 1.00 0.00 N ATOM 709 CA LEU A 50 -0.914 6.400 1.722 1.00 0.00 C ATOM 710 C LEU A 50 -1.154 7.366 2.889 1.00 0.00 C ATOM 711 O LEU A 50 -0.783 8.521 2.827 1.00 0.00 O ATOM 712 CB LEU A 50 0.581 6.121 1.550 1.00 0.00 C ATOM 713 CG LEU A 50 1.274 5.989 2.900 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.995 4.606 3.472 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.775 6.168 2.693 1.00 0.00 C ATOM 0 H LEU A 50 -0.660 7.218 -0.213 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.438 5.464 1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.719 5.205 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.041 6.927 0.979 1.00 0.00 H new ATOM 0 HG LEU A 50 0.903 6.744 3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.489 4.506 4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.080 4.474 3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.376 3.846 2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.288 6.077 3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.142 5.402 2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.969 7.154 2.270 1.00 0.00 H new ATOM 727 N SER A 51 -1.767 6.920 3.947 1.00 0.00 N ATOM 728 CA SER A 51 -2.015 7.838 5.095 1.00 0.00 C ATOM 729 C SER A 51 -0.750 7.980 5.899 1.00 0.00 C ATOM 730 O SER A 51 -0.537 8.959 6.581 1.00 0.00 O ATOM 731 CB SER A 51 -3.155 7.275 5.949 1.00 0.00 C ATOM 732 OG SER A 51 -3.649 8.282 6.822 1.00 0.00 O ATOM 0 H SER A 51 -2.106 5.966 4.069 1.00 0.00 H new ATOM 0 HA SER A 51 -2.306 8.826 4.738 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.958 6.913 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.800 6.422 6.528 1.00 0.00 H new ATOM 0 HG SER A 51 -3.049 8.371 7.592 1.00 0.00 H new ATOM 738 N HIS A 52 0.097 7.017 5.779 1.00 0.00 N ATOM 739 CA HIS A 52 1.397 7.049 6.510 1.00 0.00 C ATOM 740 C HIS A 52 1.884 5.618 6.723 1.00 0.00 C ATOM 741 O HIS A 52 1.130 4.674 6.592 1.00 0.00 O ATOM 742 CB HIS A 52 1.226 7.713 7.880 1.00 0.00 C ATOM 743 CG HIS A 52 0.003 7.159 8.552 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.295 7.609 8.624 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.037 5.973 9.265 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -2.055 6.711 9.376 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.201 5.744 9.736 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.048 6.191 5.199 1.00 0.00 H new ATOM 0 HA HIS A 52 2.116 7.618 5.921 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.107 7.533 8.497 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.134 8.793 7.764 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.902 5.345 9.416 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.106 6.781 9.616 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.459 4.933 10.299 1.00 0.00 H new ATOM 755 N PHE A 53 3.128 5.443 7.067 1.00 0.00 N ATOM 756 CA PHE A 53 3.638 4.071 7.306 1.00 0.00 C ATOM 757 C PHE A 53 3.104 3.580 8.650 1.00 0.00 C ATOM 758 O PHE A 53 2.889 4.351 9.563 1.00 0.00 O ATOM 759 CB PHE A 53 5.165 4.088 7.319 1.00 0.00 C ATOM 760 CG PHE A 53 5.664 4.387 5.927 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.845 5.714 5.523 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.939 3.340 5.038 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.302 5.996 4.230 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.396 3.623 3.745 1.00 0.00 C ATOM 765 CZ PHE A 53 6.577 4.951 3.342 1.00 0.00 C ATOM 0 H PHE A 53 3.811 6.191 7.192 1.00 0.00 H new ATOM 0 HA PHE A 53 3.304 3.401 6.514 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.527 4.841 8.019 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.549 3.126 7.658 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.632 6.521 6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.799 2.315 5.350 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.442 7.020 3.918 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.609 2.817 3.059 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.929 5.169 2.345 1.00 0.00 H new ATOM 775 N GLY A 54 2.879 2.306 8.774 1.00 0.00 N ATOM 776 CA GLY A 54 2.344 1.767 10.054 1.00 0.00 C ATOM 777 C GLY A 54 0.812 1.685 9.977 1.00 0.00 C ATOM 778 O GLY A 54 0.207 2.049 8.988 1.00 0.00 O ATOM 0 H GLY A 54 3.042 1.612 8.045 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.762 0.779 10.248 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.643 2.408 10.884 1.00 0.00 H new ATOM 782 N LYS A 55 0.178 1.244 11.026 1.00 0.00 N ATOM 783 CA LYS A 55 -1.309 1.165 11.025 1.00 0.00 C ATOM 784 C LYS A 55 -1.881 2.538 11.378 1.00 0.00 C ATOM 785 O LYS A 55 -1.169 3.426 11.801 1.00 0.00 O ATOM 786 CB LYS A 55 -1.773 0.135 12.060 1.00 0.00 C ATOM 787 CG LYS A 55 -0.691 -0.934 12.244 1.00 0.00 C ATOM 788 CD LYS A 55 -1.300 -2.175 12.900 1.00 0.00 C ATOM 789 CE LYS A 55 -1.678 -1.856 14.348 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.934 -2.575 14.702 1.00 0.00 N ATOM 0 H LYS A 55 0.627 0.934 11.888 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.659 0.862 10.038 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.977 0.627 13.011 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.704 -0.328 11.734 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.257 -1.196 11.279 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.118 -0.544 12.862 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.182 -2.496 12.346 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.588 -3.000 12.873 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.873 -2.155 15.020 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.814 -0.782 14.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.192 -2.359 15.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.700 -2.269 14.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.788 -3.600 14.599 1.00 0.00 H new ATOM 804 N CYS A 56 -3.160 2.723 11.201 1.00 0.00 N ATOM 805 CA CYS A 56 -3.773 4.044 11.516 1.00 0.00 C ATOM 806 C CYS A 56 -3.712 4.294 13.024 1.00 0.00 C ATOM 807 O CYS A 56 -2.628 4.555 13.518 1.00 0.00 O ATOM 808 CB CYS A 56 -5.230 4.050 11.054 1.00 0.00 C ATOM 809 SG CYS A 56 -5.284 4.318 9.264 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.752 4.222 13.660 1.00 0.00 O ATOM 0 H CYS A 56 -3.807 2.016 10.852 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.224 4.831 10.999 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.708 3.104 11.307 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.784 4.835 11.568 1.00 0.00 H new