USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 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 Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0351 USER MOD Single : A 20 TYR OH : rot -151:sc= -1.08 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 0.914 F(o=-0.46,f=0.91) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.324 USER MOD Single : A 31 TYR OH : rot -140:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.0367 K(o=0.037,f=-0.82!) USER MOD Single : A 34 LYS NZ :NH3+ -129:sc= 0.219 (180deg=0) USER MOD Single : A 36 ASN : amide:sc=-0.00905 X(o=-0.009,f=-0.075) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.417 F(o=-1.8,f=-0.42) USER MOD Single : A 44 SER OG : rot -109:sc= -0.253 USER MOD Single : A 45 ASN : amide:sc= -2.57! C(o=-2.6!,f=-8.6!) USER MOD Single : A 47 THR OG1 : rot -96:sc= 0.853 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.583 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0155 USER MOD Single : A 52 HIS : no HE2:sc= -2.36! C(o=-2.4!,f=-7!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.834 4.176 -2.297 1.00 0.00 N ATOM 66 CA VAL A 6 -4.382 4.265 -0.919 1.00 0.00 C ATOM 67 C VAL A 6 -3.791 5.654 -0.669 1.00 0.00 C ATOM 68 O VAL A 6 -3.006 6.153 -1.474 1.00 0.00 O ATOM 69 CB VAL A 6 -3.397 3.134 -0.618 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.724 3.341 0.740 1.00 0.00 C ATOM 71 CG2 VAL A 6 -4.090 1.771 -0.684 1.00 0.00 C ATOM 0 HA VAL A 6 -5.220 4.140 -0.233 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.621 3.153 -1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.029 2.523 0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.181 4.286 0.737 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.482 3.361 1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.367 0.985 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.896 1.737 0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.501 1.620 -1.682 1.00 0.00 H new ATOM 81 N ASP A 7 -4.192 6.240 0.450 1.00 0.00 N ATOM 82 CA ASP A 7 -3.713 7.562 0.816 1.00 0.00 C ATOM 83 C ASP A 7 -2.733 7.438 1.984 1.00 0.00 C ATOM 84 O ASP A 7 -3.041 6.806 2.993 1.00 0.00 O ATOM 85 CB ASP A 7 -4.867 8.463 1.259 1.00 0.00 C ATOM 86 CG ASP A 7 -4.499 9.935 1.456 1.00 0.00 C ATOM 87 OD1 ASP A 7 -3.528 10.435 0.869 1.00 0.00 O ATOM 88 OD2 ASP A 7 -5.267 10.586 2.262 1.00 0.00 O ATOM 0 H ASP A 7 -4.843 5.823 1.115 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.230 8.000 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.663 8.399 0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.271 8.077 2.195 1.00 0.00 H new ATOM 93 N CYS A 8 -1.572 8.054 1.810 1.00 0.00 N ATOM 94 CA CYS A 8 -0.547 8.020 2.838 1.00 0.00 C ATOM 95 C CYS A 8 -0.855 9.116 3.861 1.00 0.00 C ATOM 96 O CYS A 8 -0.160 9.244 4.867 1.00 0.00 O ATOM 97 CB CYS A 8 0.855 8.174 2.244 1.00 0.00 C ATOM 98 SG CYS A 8 2.179 7.312 3.166 1.00 0.00 S ATOM 0 H CYS A 8 -1.320 8.579 0.973 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.557 7.049 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.843 7.801 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.098 9.235 2.194 1.00 0.00 H new ATOM 102 N SER A 9 -1.900 9.877 3.568 1.00 0.00 N ATOM 103 CA SER A 9 -2.309 10.957 4.450 1.00 0.00 C ATOM 104 C SER A 9 -3.033 10.389 5.671 1.00 0.00 C ATOM 105 O SER A 9 -2.980 10.969 6.755 1.00 0.00 O ATOM 106 CB SER A 9 -3.208 11.955 3.717 1.00 0.00 C ATOM 107 OG SER A 9 -2.961 13.297 4.128 1.00 0.00 O ATOM 0 H SER A 9 -2.475 9.767 2.733 1.00 0.00 H new ATOM 0 HA SER A 9 -1.415 11.487 4.779 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.045 11.869 2.643 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.253 11.706 3.902 1.00 0.00 H new ATOM 0 HG SER A 9 -3.553 13.904 3.636 1.00 0.00 H new ATOM 112 N GLU A 10 -3.694 9.261 5.456 1.00 0.00 N ATOM 113 CA GLU A 10 -4.428 8.608 6.526 1.00 0.00 C ATOM 114 C GLU A 10 -3.543 7.571 7.222 1.00 0.00 C ATOM 115 O GLU A 10 -3.649 7.371 8.431 1.00 0.00 O ATOM 116 CB GLU A 10 -5.713 7.966 5.998 1.00 0.00 C ATOM 117 CG GLU A 10 -6.892 8.935 6.100 1.00 0.00 C ATOM 118 CD GLU A 10 -7.513 8.899 7.498 1.00 0.00 C ATOM 119 OE1 GLU A 10 -7.367 9.860 8.267 1.00 0.00 O ATOM 120 OE2 GLU A 10 -8.168 7.822 7.775 1.00 0.00 O ATOM 0 H GLU A 10 -3.736 8.783 4.556 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.713 9.364 7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.573 7.665 4.960 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.931 7.061 6.565 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.556 9.947 5.874 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.646 8.675 5.357 1.00 0.00 H new ATOM 126 N TYR A 11 -2.691 6.940 6.428 1.00 0.00 N ATOM 127 CA TYR A 11 -1.789 5.928 6.952 1.00 0.00 C ATOM 128 C TYR A 11 -0.332 6.388 6.848 1.00 0.00 C ATOM 129 O TYR A 11 0.319 6.171 5.827 1.00 0.00 O ATOM 130 CB TYR A 11 -1.985 4.692 6.072 1.00 0.00 C ATOM 131 CG TYR A 11 -3.425 4.176 6.037 1.00 0.00 C ATOM 132 CD1 TYR A 11 -3.895 3.370 7.054 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.253 4.516 4.987 1.00 0.00 C ATOM 134 CE1 TYR A 11 -5.250 2.885 7.020 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.609 4.031 4.954 1.00 0.00 C ATOM 136 CZ TYR A 11 -6.040 3.240 5.971 1.00 0.00 C ATOM 137 OH TYR A 11 -7.320 2.781 5.940 1.00 0.00 O ATOM 0 H TYR A 11 -2.606 7.110 5.426 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.001 5.730 8.003 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.670 4.928 5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.333 3.896 6.431 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.246 3.103 7.875 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.885 5.145 4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.631 2.254 7.809 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.268 4.290 4.139 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.768 3.114 5.134 1.00 0.00 H new ATOM 146 N PRO A 12 0.148 7.028 7.947 1.00 0.00 N ATOM 147 CA PRO A 12 1.515 7.518 7.990 1.00 0.00 C ATOM 148 C PRO A 12 2.505 6.369 8.185 1.00 0.00 C ATOM 149 O PRO A 12 2.161 5.341 8.767 1.00 0.00 O ATOM 150 CB PRO A 12 1.537 8.522 9.132 1.00 0.00 C ATOM 151 CG PRO A 12 0.314 8.216 9.980 1.00 0.00 C ATOM 152 CD PRO A 12 -0.595 7.301 9.174 1.00 0.00 C ATOM 0 HA PRO A 12 1.822 7.989 7.056 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.452 8.428 9.717 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.504 9.544 8.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.607 7.737 10.914 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.207 9.136 10.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.814 6.382 9.717 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.550 7.780 8.960 1.00 0.00 H new ATOM 157 N LYS A 13 3.714 6.581 7.688 1.00 0.00 N ATOM 158 CA LYS A 13 4.756 5.574 7.801 1.00 0.00 C ATOM 159 C LYS A 13 4.986 5.247 9.278 1.00 0.00 C ATOM 160 O LYS A 13 5.570 4.215 9.605 1.00 0.00 O ATOM 161 CB LYS A 13 6.021 6.027 7.068 1.00 0.00 C ATOM 162 CG LYS A 13 6.762 7.102 7.866 1.00 0.00 C ATOM 163 CD LYS A 13 6.571 8.483 7.235 1.00 0.00 C ATOM 164 CE LYS A 13 7.411 8.626 5.964 1.00 0.00 C ATOM 165 NZ LYS A 13 7.856 10.026 5.791 1.00 0.00 N ATOM 0 H LYS A 13 3.996 7.435 7.206 1.00 0.00 H new ATOM 0 HA LYS A 13 4.446 4.650 7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.678 5.172 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.756 6.416 6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.397 7.114 8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.824 6.861 7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.518 8.636 6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.853 9.256 7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.278 7.967 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.827 8.314 5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.425 10.105 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.026 10.648 5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.431 10.311 6.609 1.00 0.00 H new ATOM 175 N ASP A 14 4.515 6.145 10.130 1.00 0.00 N ATOM 176 CA ASP A 14 4.661 5.965 11.564 1.00 0.00 C ATOM 177 C ASP A 14 3.441 5.219 12.107 1.00 0.00 C ATOM 178 O ASP A 14 3.229 5.167 13.318 1.00 0.00 O ATOM 179 CB ASP A 14 4.751 7.314 12.282 1.00 0.00 C ATOM 180 CG ASP A 14 6.141 7.952 12.288 1.00 0.00 C ATOM 181 OD1 ASP A 14 6.897 7.845 11.312 1.00 0.00 O ATOM 182 OD2 ASP A 14 6.443 8.591 13.368 1.00 0.00 O ATOM 0 H ASP A 14 4.032 7.000 9.855 1.00 0.00 H new ATOM 0 HA ASP A 14 5.576 5.401 11.742 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.052 8.006 11.812 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.424 7.182 13.313 1.00 0.00 H new ATOM 187 N ALA A 15 2.670 4.661 11.186 1.00 0.00 N ATOM 188 CA ALA A 15 1.476 3.921 11.558 1.00 0.00 C ATOM 189 C ALA A 15 1.504 2.547 10.887 1.00 0.00 C ATOM 190 O ALA A 15 0.923 2.361 9.819 1.00 0.00 O ATOM 191 CB ALA A 15 0.235 4.730 11.177 1.00 0.00 C ATOM 0 H ALA A 15 2.849 4.706 10.183 1.00 0.00 H new ATOM 0 HA ALA A 15 1.443 3.761 12.636 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.661 4.175 11.456 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.248 5.685 11.702 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.232 4.907 10.101 1.00 0.00 H new ATOM 197 N CYS A 16 2.186 1.617 11.542 1.00 0.00 N ATOM 198 CA CYS A 16 2.297 0.265 11.022 1.00 0.00 C ATOM 199 C CYS A 16 3.177 -0.545 11.977 1.00 0.00 C ATOM 200 O CYS A 16 4.371 -0.281 12.102 1.00 0.00 O ATOM 201 CB CYS A 16 2.843 0.251 9.593 1.00 0.00 C ATOM 202 SG CYS A 16 4.074 1.557 9.229 1.00 0.00 S ATOM 0 H CYS A 16 2.667 1.774 12.428 1.00 0.00 H new ATOM 0 HA CYS A 16 1.307 -0.189 10.967 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.298 -0.721 9.402 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.009 0.354 8.899 1.00 0.00 H new ATOM 206 N THR A 17 2.551 -1.516 12.627 1.00 0.00 N ATOM 207 CA THR A 17 3.261 -2.366 13.567 1.00 0.00 C ATOM 208 C THR A 17 2.829 -3.824 13.398 1.00 0.00 C ATOM 209 O THR A 17 2.644 -4.295 12.277 1.00 0.00 O ATOM 210 CB THR A 17 3.019 -1.820 14.975 1.00 0.00 C ATOM 211 OG1 THR A 17 1.616 -1.969 15.169 1.00 0.00 O ATOM 212 CG2 THR A 17 3.250 -0.310 15.065 1.00 0.00 C ATOM 0 H THR A 17 1.560 -1.732 12.521 1.00 0.00 H new ATOM 0 HA THR A 17 4.335 -2.354 13.379 1.00 0.00 H new ATOM 0 HB THR A 17 3.676 -2.330 15.680 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.372 -1.640 16.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.065 0.026 16.085 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.280 -0.082 14.789 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.570 0.203 14.385 1.00 0.00 H new ATOM 220 N LEU A 18 2.681 -4.499 14.530 1.00 0.00 N ATOM 221 CA LEU A 18 2.275 -5.893 14.521 1.00 0.00 C ATOM 222 C LEU A 18 1.190 -6.098 13.461 1.00 0.00 C ATOM 223 O LEU A 18 1.100 -7.166 12.858 1.00 0.00 O ATOM 224 CB LEU A 18 1.855 -6.337 15.924 1.00 0.00 C ATOM 225 CG LEU A 18 2.411 -7.682 16.396 1.00 0.00 C ATOM 226 CD1 LEU A 18 3.786 -7.508 17.045 1.00 0.00 C ATOM 227 CD2 LEU A 18 1.422 -8.388 17.327 1.00 0.00 C ATOM 0 H LEU A 18 2.835 -4.105 15.458 1.00 0.00 H new ATOM 0 HA LEU A 18 3.114 -6.532 14.246 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.163 -5.570 16.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.767 -6.384 15.958 1.00 0.00 H new ATOM 0 HG LEU A 18 2.545 -8.322 15.524 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.159 -8.478 17.372 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.478 -7.078 16.321 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.701 -6.843 17.905 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.842 -9.341 17.648 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.234 -7.762 18.199 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.486 -8.564 16.797 1.00 0.00 H new ATOM 238 N GLU A 19 0.394 -5.056 13.266 1.00 0.00 N ATOM 239 CA GLU A 19 -0.681 -5.108 12.289 1.00 0.00 C ATOM 240 C GLU A 19 -0.107 -5.225 10.875 1.00 0.00 C ATOM 241 O GLU A 19 0.375 -4.244 10.313 1.00 0.00 O ATOM 242 CB GLU A 19 -1.592 -3.885 12.411 1.00 0.00 C ATOM 243 CG GLU A 19 -2.770 -4.171 13.346 1.00 0.00 C ATOM 244 CD GLU A 19 -2.349 -4.048 14.812 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.315 -3.433 15.110 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.141 -4.618 15.655 1.00 0.00 O ATOM 0 H GLU A 19 0.472 -4.171 13.768 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.286 -5.992 12.489 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.020 -3.037 12.789 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.965 -3.605 11.426 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.582 -3.474 13.137 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.154 -5.174 13.157 1.00 0.00 H new ATOM 252 N TYR A 20 -0.180 -6.436 10.341 1.00 0.00 N ATOM 253 CA TYR A 20 0.325 -6.694 9.003 1.00 0.00 C ATOM 254 C TYR A 20 -0.823 -6.884 8.010 1.00 0.00 C ATOM 255 O TYR A 20 -1.770 -7.620 8.285 1.00 0.00 O ATOM 256 CB TYR A 20 1.123 -7.997 9.098 1.00 0.00 C ATOM 257 CG TYR A 20 0.946 -8.924 7.894 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.429 -8.550 6.657 1.00 0.00 C ATOM 259 CD2 TYR A 20 0.301 -10.135 8.046 1.00 0.00 C ATOM 260 CE1 TYR A 20 1.262 -9.423 5.524 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.134 -11.008 6.913 1.00 0.00 C ATOM 262 CZ TYR A 20 0.622 -10.609 5.708 1.00 0.00 C ATOM 263 OH TYR A 20 0.464 -11.433 4.639 1.00 0.00 O ATOM 0 H TYR A 20 -0.581 -7.248 10.810 1.00 0.00 H new ATOM 0 HA TYR A 20 0.930 -5.857 8.653 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.181 -7.756 9.206 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.824 -8.529 10.001 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.933 -7.602 6.538 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.078 -10.428 9.014 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.636 -9.142 4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.368 -11.959 7.018 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.346 -11.971 4.758 1.00 0.00 H new ATOM 272 N ARG A 21 -0.702 -6.209 6.877 1.00 0.00 N ATOM 273 CA ARG A 21 -1.718 -6.294 5.842 1.00 0.00 C ATOM 274 C ARG A 21 -1.068 -6.260 4.457 1.00 0.00 C ATOM 275 O ARG A 21 -0.460 -5.260 4.077 1.00 0.00 O ATOM 276 CB ARG A 21 -2.719 -5.143 5.957 1.00 0.00 C ATOM 277 CG ARG A 21 -3.516 -5.237 7.260 1.00 0.00 C ATOM 278 CD ARG A 21 -4.291 -3.944 7.523 1.00 0.00 C ATOM 279 NE ARG A 21 -5.599 -3.989 6.832 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.703 -4.547 7.347 1.00 0.00 C ATOM 281 NH1 ARG A 21 -6.663 -5.112 8.561 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.846 -4.541 6.648 1.00 0.00 N ATOM 0 H ARG A 21 0.085 -5.600 6.653 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.249 -7.236 5.975 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.190 -4.191 5.918 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.401 -5.163 5.107 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.209 -6.076 7.207 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.839 -5.435 8.091 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.441 -3.812 8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.715 -3.087 7.173 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.664 -3.569 5.905 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.793 -5.117 9.093 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.503 -5.537 8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.876 -4.112 5.723 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.686 -4.966 7.041 1.00 0.00 H new ATOM 293 N PRO A 22 -1.224 -7.393 3.721 1.00 0.00 N ATOM 294 CA PRO A 22 -0.660 -7.502 2.387 1.00 0.00 C ATOM 295 C PRO A 22 -1.478 -6.693 1.378 1.00 0.00 C ATOM 296 O PRO A 22 -2.696 -6.581 1.509 1.00 0.00 O ATOM 297 CB PRO A 22 -0.650 -8.992 2.085 1.00 0.00 C ATOM 298 CG PRO A 22 -1.630 -9.622 3.061 1.00 0.00 C ATOM 299 CD PRO A 22 -1.939 -8.596 4.139 1.00 0.00 C ATOM 0 HA PRO A 22 0.346 -7.089 2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.948 -9.183 1.054 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.349 -9.409 2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.543 -9.921 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.203 -10.523 3.502 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.011 -8.413 4.216 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.602 -8.937 5.118 1.00 0.00 H new ATOM 304 N LEU A 23 -0.777 -6.152 0.394 1.00 0.00 N ATOM 305 CA LEU A 23 -1.423 -5.357 -0.637 1.00 0.00 C ATOM 306 C LEU A 23 -0.749 -5.631 -1.983 1.00 0.00 C ATOM 307 O LEU A 23 0.330 -6.219 -2.034 1.00 0.00 O ATOM 308 CB LEU A 23 -1.435 -3.878 -0.245 1.00 0.00 C ATOM 309 CG LEU A 23 -1.566 -3.583 1.251 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.191 -3.517 1.919 1.00 0.00 C ATOM 311 CD2 LEU A 23 -2.379 -2.309 1.489 1.00 0.00 C ATOM 0 H LEU A 23 0.233 -6.248 0.288 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.470 -5.644 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.515 -3.419 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.260 -3.391 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.111 -4.405 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.312 -3.306 2.981 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.320 -4.472 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.400 -2.726 1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.457 -2.122 2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.883 -1.466 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.377 -2.430 1.068 1.00 0.00 H new ATOM 322 N CYS A 24 -1.414 -5.191 -3.042 1.00 0.00 N ATOM 323 CA CYS A 24 -0.893 -5.380 -4.385 1.00 0.00 C ATOM 324 C CYS A 24 -0.720 -4.005 -5.032 1.00 0.00 C ATOM 325 O CYS A 24 -1.483 -3.083 -4.750 1.00 0.00 O ATOM 326 CB CYS A 24 -1.795 -6.293 -5.218 1.00 0.00 C ATOM 327 SG CYS A 24 -1.283 -6.493 -6.963 1.00 0.00 S ATOM 0 H CYS A 24 -2.309 -4.704 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 24 0.074 -5.881 -4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.826 -7.276 -4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.810 -5.896 -5.195 1.00 0.00 H new ATOM 331 N GLY A 25 0.289 -3.911 -5.887 1.00 0.00 N ATOM 332 CA GLY A 25 0.571 -2.664 -6.576 1.00 0.00 C ATOM 333 C GLY A 25 0.348 -2.807 -8.082 1.00 0.00 C ATOM 334 O GLY A 25 0.281 -3.920 -8.600 1.00 0.00 O ATOM 0 H GLY A 25 0.920 -4.678 -6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.070 -1.875 -6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.601 -2.363 -6.384 1.00 0.00 H new ATOM 338 N SER A 26 0.239 -1.664 -8.744 1.00 0.00 N ATOM 339 CA SER A 26 0.024 -1.648 -10.181 1.00 0.00 C ATOM 340 C SER A 26 1.228 -2.264 -10.896 1.00 0.00 C ATOM 341 O SER A 26 1.107 -2.738 -12.025 1.00 0.00 O ATOM 342 CB SER A 26 -0.222 -0.224 -10.685 1.00 0.00 C ATOM 343 OG SER A 26 0.055 -0.096 -12.077 1.00 0.00 O ATOM 0 H SER A 26 0.296 -0.742 -8.311 1.00 0.00 H new ATOM 0 HA SER A 26 -0.864 -2.241 -10.401 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.259 0.054 -10.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.403 0.472 -10.125 1.00 0.00 H new ATOM 0 HG SER A 26 -0.115 0.826 -12.361 1.00 0.00 H new ATOM 348 N ASP A 27 2.361 -2.236 -10.210 1.00 0.00 N ATOM 349 CA ASP A 27 3.585 -2.787 -10.767 1.00 0.00 C ATOM 350 C ASP A 27 3.650 -4.285 -10.465 1.00 0.00 C ATOM 351 O ASP A 27 4.639 -4.944 -10.781 1.00 0.00 O ATOM 352 CB ASP A 27 4.818 -2.127 -10.145 1.00 0.00 C ATOM 353 CG ASP A 27 4.908 -2.232 -8.621 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.905 -2.079 -7.910 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.087 -2.486 -8.161 1.00 0.00 O ATOM 0 H ASP A 27 2.457 -1.841 -9.275 1.00 0.00 H new ATOM 0 HA ASP A 27 3.579 -2.603 -11.841 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.711 -2.578 -10.579 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.826 -1.073 -10.423 1.00 0.00 H new ATOM 360 N ASN A 28 2.581 -4.781 -9.858 1.00 0.00 N ATOM 361 CA ASN A 28 2.503 -6.189 -9.510 1.00 0.00 C ATOM 362 C ASN A 28 3.415 -6.466 -8.314 1.00 0.00 C ATOM 363 O ASN A 28 4.097 -7.489 -8.271 1.00 0.00 O ATOM 364 CB ASN A 28 2.969 -7.069 -10.672 1.00 0.00 C ATOM 365 CG ASN A 28 2.424 -8.492 -10.535 1.00 0.00 C ATOM 366 OD1 ASN A 28 1.469 -8.794 -11.408 1.00 0.00 O flip ATOM 367 ND2 ASN A 28 2.845 -9.267 -9.690 1.00 0.00 N flip ATOM 0 H ASN A 28 1.762 -4.232 -9.598 1.00 0.00 H new ATOM 0 HA ASN A 28 1.464 -6.421 -9.274 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.636 -6.638 -11.616 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.058 -7.094 -10.700 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.581 -8.972 -9.049 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.460 -10.210 -9.626 1.00 0.00 H new ATOM 373 N LYS A 29 3.397 -5.536 -7.369 1.00 0.00 N ATOM 374 CA LYS A 29 4.214 -5.667 -6.174 1.00 0.00 C ATOM 375 C LYS A 29 3.337 -6.135 -5.011 1.00 0.00 C ATOM 376 O LYS A 29 2.135 -5.873 -4.992 1.00 0.00 O ATOM 377 CB LYS A 29 4.964 -4.364 -5.893 1.00 0.00 C ATOM 378 CG LYS A 29 6.455 -4.627 -5.669 1.00 0.00 C ATOM 379 CD LYS A 29 7.115 -3.455 -4.942 1.00 0.00 C ATOM 380 CE LYS A 29 8.285 -3.933 -4.079 1.00 0.00 C ATOM 381 NZ LYS A 29 9.082 -2.781 -3.602 1.00 0.00 N ATOM 0 H LYS A 29 2.830 -4.689 -7.407 1.00 0.00 H new ATOM 0 HA LYS A 29 4.983 -6.426 -6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.834 -3.678 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.540 -3.879 -5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.584 -5.540 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.947 -4.789 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.470 -2.725 -5.669 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.379 -2.950 -4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.909 -4.500 -3.227 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.918 -4.607 -4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.872 -3.123 -3.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.457 -2.256 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.478 -2.153 -3.034 1.00 0.00 H new ATOM 391 N THR A 30 3.971 -6.819 -4.071 1.00 0.00 N ATOM 392 CA THR A 30 3.264 -7.326 -2.908 1.00 0.00 C ATOM 393 C THR A 30 3.734 -6.606 -1.642 1.00 0.00 C ATOM 394 O THR A 30 4.817 -6.884 -1.131 1.00 0.00 O ATOM 395 CB THR A 30 3.466 -8.841 -2.855 1.00 0.00 C ATOM 396 OG1 THR A 30 2.481 -9.355 -3.748 1.00 0.00 O ATOM 397 CG2 THR A 30 3.084 -9.436 -1.497 1.00 0.00 C ATOM 0 H THR A 30 4.968 -7.034 -4.091 1.00 0.00 H new ATOM 0 HA THR A 30 2.194 -7.128 -2.979 1.00 0.00 H new ATOM 0 HB THR A 30 4.508 -9.075 -3.074 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.543 -10.333 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.246 -10.514 -1.513 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.700 -8.988 -0.717 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.033 -9.230 -1.292 1.00 0.00 H new ATOM 405 N TYR A 31 2.895 -5.693 -1.174 1.00 0.00 N ATOM 406 CA TYR A 31 3.211 -4.931 0.022 1.00 0.00 C ATOM 407 C TYR A 31 2.798 -5.692 1.283 1.00 0.00 C ATOM 408 O TYR A 31 2.061 -6.674 1.205 1.00 0.00 O ATOM 409 CB TYR A 31 2.394 -3.640 -0.072 1.00 0.00 C ATOM 410 CG TYR A 31 2.619 -2.854 -1.365 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.801 -2.167 -1.557 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.642 -2.830 -2.338 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.013 -1.426 -2.774 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.854 -2.090 -3.555 1.00 0.00 C ATOM 415 CZ TYR A 31 3.029 -1.424 -3.713 1.00 0.00 C ATOM 416 OH TYR A 31 3.230 -0.725 -4.862 1.00 0.00 O ATOM 0 H TYR A 31 1.998 -5.464 -1.601 1.00 0.00 H new ATOM 0 HA TYR A 31 4.283 -4.744 0.085 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.335 -3.885 0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.642 -3.002 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.566 -2.185 -0.795 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.717 -3.367 -2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.933 -0.884 -2.937 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.097 -2.065 -4.325 1.00 0.00 H new ATOM 0 HH TYR A 31 2.400 -0.272 -5.119 1.00 0.00 H new ATOM 425 N GLY A 32 3.289 -5.208 2.415 1.00 0.00 N ATOM 426 CA GLY A 32 2.979 -5.831 3.691 1.00 0.00 C ATOM 427 C GLY A 32 2.154 -4.892 4.573 1.00 0.00 C ATOM 428 O GLY A 32 1.506 -5.334 5.521 1.00 0.00 O ATOM 0 H GLY A 32 3.899 -4.392 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.428 -6.756 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.903 -6.099 4.203 1.00 0.00 H new ATOM 432 N ASN A 33 2.207 -3.613 4.232 1.00 0.00 N ATOM 433 CA ASN A 33 1.473 -2.607 4.981 1.00 0.00 C ATOM 434 C ASN A 33 1.294 -1.360 4.113 1.00 0.00 C ATOM 435 O ASN A 33 1.852 -1.275 3.020 1.00 0.00 O ATOM 436 CB ASN A 33 2.233 -2.199 6.245 1.00 0.00 C ATOM 437 CG ASN A 33 1.591 -2.809 7.492 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.386 -2.976 7.583 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.460 -3.131 8.445 1.00 0.00 N ATOM 0 H ASN A 33 2.747 -3.250 3.447 1.00 0.00 H new ATOM 0 HA ASN A 33 0.509 -3.031 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.271 -2.524 6.170 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.244 -1.113 6.332 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.130 -3.545 9.317 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.456 -2.964 8.304 1.00 0.00 H new ATOM 445 N LYS A 34 0.514 -0.423 4.633 1.00 0.00 N ATOM 446 CA LYS A 34 0.255 0.815 3.918 1.00 0.00 C ATOM 447 C LYS A 34 1.524 1.670 3.911 1.00 0.00 C ATOM 448 O LYS A 34 1.795 2.377 2.942 1.00 0.00 O ATOM 449 CB LYS A 34 -0.964 1.528 4.508 1.00 0.00 C ATOM 450 CG LYS A 34 -2.242 1.139 3.762 1.00 0.00 C ATOM 451 CD LYS A 34 -2.709 -0.260 4.170 1.00 0.00 C ATOM 452 CE LYS A 34 -3.364 -0.238 5.553 1.00 0.00 C ATOM 453 NZ LYS A 34 -4.838 -0.181 5.427 1.00 0.00 N ATOM 0 H LYS A 34 0.054 -0.496 5.540 1.00 0.00 H new ATOM 0 HA LYS A 34 0.003 0.609 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.063 1.273 5.563 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.821 2.607 4.453 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.027 1.865 3.974 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.063 1.168 2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.418 -0.640 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.860 -0.943 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.075 -1.127 6.113 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.008 0.624 6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.207 0.594 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.095 -0.015 4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.249 -1.082 5.746 1.00 0.00 H new ATOM 463 N CYS A 35 2.268 1.577 5.004 1.00 0.00 N ATOM 464 CA CYS A 35 3.502 2.332 5.135 1.00 0.00 C ATOM 465 C CYS A 35 4.474 1.857 4.054 1.00 0.00 C ATOM 466 O CYS A 35 5.102 2.670 3.378 1.00 0.00 O ATOM 467 CB CYS A 35 4.099 2.201 6.538 1.00 0.00 C ATOM 468 SG CYS A 35 2.947 2.598 7.904 1.00 0.00 S ATOM 0 H CYS A 35 2.040 0.990 5.806 1.00 0.00 H new ATOM 0 HA CYS A 35 3.298 3.394 4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.459 1.181 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.966 2.857 6.611 1.00 0.00 H new ATOM 472 N ASN A 36 4.568 0.541 3.925 1.00 0.00 N ATOM 473 CA ASN A 36 5.453 -0.052 2.938 1.00 0.00 C ATOM 474 C ASN A 36 4.994 0.356 1.537 1.00 0.00 C ATOM 475 O ASN A 36 5.818 0.603 0.657 1.00 0.00 O ATOM 476 CB ASN A 36 5.424 -1.579 3.019 1.00 0.00 C ATOM 477 CG ASN A 36 6.678 -2.117 3.712 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.800 -1.877 3.296 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.427 -2.854 4.790 1.00 0.00 N ATOM 0 H ASN A 36 4.046 -0.130 4.488 1.00 0.00 H new ATOM 0 HA ASN A 36 6.465 0.300 3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.537 -1.901 3.564 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.351 -1.998 2.016 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.198 -3.257 5.323 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.464 -3.016 5.084 1.00 0.00 H new ATOM 485 N PHE A 37 3.680 0.413 1.372 1.00 0.00 N ATOM 486 CA PHE A 37 3.103 0.786 0.093 1.00 0.00 C ATOM 487 C PHE A 37 3.473 2.224 -0.278 1.00 0.00 C ATOM 488 O PHE A 37 4.012 2.471 -1.356 1.00 0.00 O ATOM 489 CB PHE A 37 1.583 0.687 0.243 1.00 0.00 C ATOM 490 CG PHE A 37 0.802 1.235 -0.953 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.545 0.434 -2.021 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.365 2.523 -0.949 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.179 0.941 -3.132 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.359 3.032 -2.059 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.616 2.230 -3.127 1.00 0.00 C ATOM 0 H PHE A 37 2.999 0.207 2.103 1.00 0.00 H new ATOM 0 HA PHE A 37 3.480 0.129 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.310 -0.358 0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.281 1.228 1.140 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.892 -0.589 -2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.569 3.159 -0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.383 0.304 -3.980 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.705 4.055 -2.055 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.167 2.616 -3.972 1.00 0.00 H new ATOM 504 N CYS A 38 3.170 3.134 0.636 1.00 0.00 N ATOM 505 CA CYS A 38 3.465 4.540 0.418 1.00 0.00 C ATOM 506 C CYS A 38 4.982 4.701 0.306 1.00 0.00 C ATOM 507 O CYS A 38 5.466 5.582 -0.403 1.00 0.00 O ATOM 508 CB CYS A 38 2.879 5.419 1.525 1.00 0.00 C ATOM 509 SG CYS A 38 3.366 7.181 1.446 1.00 0.00 S ATOM 0 H CYS A 38 2.723 2.925 1.529 1.00 0.00 H new ATOM 0 HA CYS A 38 2.996 4.873 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.792 5.355 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.185 5.015 2.490 1.00 0.00 H new ATOM 513 N ASN A 39 5.691 3.835 1.015 1.00 0.00 N ATOM 514 CA ASN A 39 7.144 3.870 1.004 1.00 0.00 C ATOM 515 C ASN A 39 7.645 3.613 -0.419 1.00 0.00 C ATOM 516 O ASN A 39 8.531 4.313 -0.905 1.00 0.00 O ATOM 517 CB ASN A 39 7.728 2.787 1.914 1.00 0.00 C ATOM 518 CG ASN A 39 9.237 2.973 2.088 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.950 2.635 1.018 1.00 0.00 O flip ATOM 520 ND2 ASN A 39 9.721 3.395 3.125 1.00 0.00 N flip ATOM 0 H ASN A 39 5.286 3.105 1.601 1.00 0.00 H new ATOM 0 HA ASN A 39 7.461 4.850 1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.239 2.822 2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.526 1.803 1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.115 3.636 3.909 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.731 3.507 3.208 1.00 0.00 H new ATOM 526 N ALA A 40 7.055 2.606 -1.046 1.00 0.00 N ATOM 527 CA ALA A 40 7.430 2.247 -2.403 1.00 0.00 C ATOM 528 C ALA A 40 6.874 3.290 -3.374 1.00 0.00 C ATOM 529 O ALA A 40 7.493 3.585 -4.395 1.00 0.00 O ATOM 530 CB ALA A 40 6.930 0.834 -2.715 1.00 0.00 C ATOM 0 H ALA A 40 6.320 2.027 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 40 8.515 2.240 -2.512 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.211 0.565 -3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.377 0.127 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.845 0.802 -2.618 1.00 0.00 H new ATOM 536 N VAL A 41 5.711 3.820 -3.022 1.00 0.00 N ATOM 537 CA VAL A 41 5.065 4.824 -3.849 1.00 0.00 C ATOM 538 C VAL A 41 5.998 6.026 -4.007 1.00 0.00 C ATOM 539 O VAL A 41 6.208 6.512 -5.118 1.00 0.00 O ATOM 540 CB VAL A 41 3.706 5.197 -3.254 1.00 0.00 C ATOM 541 CG1 VAL A 41 3.141 6.452 -3.920 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.722 4.029 -3.361 1.00 0.00 C ATOM 0 H VAL A 41 5.200 3.572 -2.175 1.00 0.00 H new ATOM 0 HA VAL A 41 4.871 4.429 -4.846 1.00 0.00 H new ATOM 0 HB VAL A 41 3.852 5.417 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.175 6.695 -3.478 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.828 7.285 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.017 6.273 -4.988 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.764 4.320 -2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.584 3.764 -4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.117 3.170 -2.819 1.00 0.00 H new ATOM 552 N VAL A 42 6.533 6.471 -2.880 1.00 0.00 N ATOM 553 CA VAL A 42 7.439 7.608 -2.880 1.00 0.00 C ATOM 554 C VAL A 42 8.643 7.295 -3.771 1.00 0.00 C ATOM 555 O VAL A 42 9.096 8.149 -4.530 1.00 0.00 O ATOM 556 CB VAL A 42 7.833 7.962 -1.445 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.833 9.121 -1.421 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.598 8.287 -0.601 1.00 0.00 C ATOM 0 H VAL A 42 6.357 6.065 -1.961 1.00 0.00 H new ATOM 0 HA VAL A 42 6.948 8.488 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 42 8.319 7.090 -1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 42 9.097 9.353 -0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.731 8.838 -1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.384 9.998 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.906 8.535 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.072 9.136 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.935 7.422 -0.578 1.00 0.00 H new ATOM 568 N GLU A 43 9.127 6.068 -3.647 1.00 0.00 N ATOM 569 CA GLU A 43 10.269 5.632 -4.432 1.00 0.00 C ATOM 570 C GLU A 43 9.875 5.475 -5.902 1.00 0.00 C ATOM 571 O GLU A 43 10.737 5.449 -6.779 1.00 0.00 O ATOM 572 CB GLU A 43 10.850 4.329 -3.877 1.00 0.00 C ATOM 573 CG GLU A 43 12.088 3.901 -4.668 1.00 0.00 C ATOM 574 CD GLU A 43 13.010 3.030 -3.812 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.995 3.137 -2.577 1.00 0.00 O ATOM 576 OE2 GLU A 43 13.761 2.217 -4.475 1.00 0.00 O ATOM 0 H GLU A 43 8.749 5.362 -3.015 1.00 0.00 H new ATOM 0 HA GLU A 43 11.044 6.395 -4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.112 4.461 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.096 3.543 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.783 3.350 -5.558 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.629 4.783 -5.010 1.00 0.00 H new ATOM 582 N SER A 44 8.574 5.376 -6.125 1.00 0.00 N ATOM 583 CA SER A 44 8.055 5.223 -7.473 1.00 0.00 C ATOM 584 C SER A 44 7.636 6.584 -8.031 1.00 0.00 C ATOM 585 O SER A 44 6.827 6.659 -8.954 1.00 0.00 O ATOM 586 CB SER A 44 6.873 4.251 -7.502 1.00 0.00 C ATOM 587 OG SER A 44 7.039 3.238 -8.490 1.00 0.00 O ATOM 0 H SER A 44 7.863 5.399 -5.394 1.00 0.00 H new ATOM 0 HA SER A 44 8.846 4.809 -8.098 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.761 3.787 -6.522 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.954 4.803 -7.700 1.00 0.00 H new ATOM 0 HG SER A 44 6.409 3.391 -9.225 1.00 0.00 H new ATOM 592 N ASN A 45 8.207 7.628 -7.446 1.00 0.00 N ATOM 593 CA ASN A 45 7.902 8.984 -7.874 1.00 0.00 C ATOM 594 C ASN A 45 6.487 9.350 -7.422 1.00 0.00 C ATOM 595 O ASN A 45 5.980 10.417 -7.763 1.00 0.00 O ATOM 596 CB ASN A 45 7.959 9.106 -9.398 1.00 0.00 C ATOM 597 CG ASN A 45 9.214 8.431 -9.956 1.00 0.00 C ATOM 598 OD1 ASN A 45 9.417 7.236 -9.825 1.00 0.00 O ATOM 599 ND2 ASN A 45 10.040 9.262 -10.584 1.00 0.00 N ATOM 0 H ASN A 45 8.878 7.562 -6.681 1.00 0.00 H new ATOM 0 HA ASN A 45 8.641 9.652 -7.431 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.071 8.650 -9.836 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.951 10.158 -9.683 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.905 8.909 -10.992 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.808 10.253 -10.657 1.00 0.00 H new ATOM 605 N GLY A 46 5.889 8.445 -6.662 1.00 0.00 N ATOM 606 CA GLY A 46 4.542 8.659 -6.160 1.00 0.00 C ATOM 607 C GLY A 46 3.500 8.337 -7.233 1.00 0.00 C ATOM 608 O GLY A 46 2.351 8.764 -7.133 1.00 0.00 O ATOM 0 H GLY A 46 6.313 7.561 -6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.373 8.033 -5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.430 9.694 -5.838 1.00 0.00 H new ATOM 612 N THR A 47 3.939 7.587 -8.233 1.00 0.00 N ATOM 613 CA THR A 47 3.057 7.203 -9.323 1.00 0.00 C ATOM 614 C THR A 47 2.416 5.844 -9.036 1.00 0.00 C ATOM 615 O THR A 47 1.211 5.673 -9.218 1.00 0.00 O ATOM 616 CB THR A 47 3.870 7.231 -10.619 1.00 0.00 C ATOM 617 OG1 THR A 47 4.938 6.319 -10.378 1.00 0.00 O ATOM 618 CG2 THR A 47 4.568 8.573 -10.844 1.00 0.00 C ATOM 0 H THR A 47 4.893 7.235 -8.312 1.00 0.00 H new ATOM 0 HA THR A 47 2.227 7.902 -9.427 1.00 0.00 H new ATOM 0 HB THR A 47 3.214 7.018 -11.463 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.728 6.813 -10.074 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.131 8.539 -11.777 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.822 9.366 -10.899 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.249 8.772 -10.017 1.00 0.00 H new ATOM 626 N LEU A 48 3.248 4.914 -8.593 1.00 0.00 N ATOM 627 CA LEU A 48 2.778 3.576 -8.280 1.00 0.00 C ATOM 628 C LEU A 48 1.419 3.668 -7.582 1.00 0.00 C ATOM 629 O LEU A 48 1.152 4.627 -6.859 1.00 0.00 O ATOM 630 CB LEU A 48 3.831 2.812 -7.475 1.00 0.00 C ATOM 631 CG LEU A 48 3.758 1.285 -7.554 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.428 0.825 -8.976 1.00 0.00 C ATOM 633 CD2 LEU A 48 5.047 0.647 -7.029 1.00 0.00 C ATOM 0 H LEU A 48 4.246 5.061 -8.443 1.00 0.00 H new ATOM 0 HA LEU A 48 2.630 3.001 -9.194 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.818 3.127 -7.814 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.744 3.107 -6.429 1.00 0.00 H new ATOM 0 HG LEU A 48 2.946 0.947 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.382 -0.264 -9.005 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.465 1.237 -9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.202 1.174 -9.660 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.969 -0.438 -7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.892 0.988 -7.628 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.199 0.936 -5.989 1.00 0.00 H new ATOM 644 N THR A 49 0.595 2.660 -7.825 1.00 0.00 N ATOM 645 CA THR A 49 -0.730 2.614 -7.229 1.00 0.00 C ATOM 646 C THR A 49 -0.980 1.250 -6.586 1.00 0.00 C ATOM 647 O THR A 49 -0.114 0.376 -6.619 1.00 0.00 O ATOM 648 CB THR A 49 -1.748 2.972 -8.313 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.878 1.774 -9.075 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.203 3.992 -9.314 1.00 0.00 C ATOM 0 H THR A 49 0.819 1.868 -8.427 1.00 0.00 H new ATOM 0 HA THR A 49 -0.825 3.339 -6.421 1.00 0.00 H new ATOM 0 HB THR A 49 -2.651 3.367 -7.847 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.522 1.916 -9.800 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.965 4.211 -10.062 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.935 4.909 -8.789 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.320 3.584 -9.805 1.00 0.00 H new ATOM 658 N LEU A 50 -2.167 1.108 -6.016 1.00 0.00 N ATOM 659 CA LEU A 50 -2.542 -0.136 -5.366 1.00 0.00 C ATOM 660 C LEU A 50 -3.430 -0.952 -6.309 1.00 0.00 C ATOM 661 O LEU A 50 -4.589 -0.605 -6.529 1.00 0.00 O ATOM 662 CB LEU A 50 -3.182 0.142 -4.005 1.00 0.00 C ATOM 663 CG LEU A 50 -3.551 -1.088 -3.173 1.00 0.00 C ATOM 664 CD1 LEU A 50 -2.405 -1.482 -2.238 1.00 0.00 C ATOM 665 CD2 LEU A 50 -4.860 -0.865 -2.413 1.00 0.00 C ATOM 0 H LEU A 50 -2.882 1.835 -5.991 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.658 -0.739 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.497 0.758 -3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.084 0.732 -4.164 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.713 -1.924 -3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.693 -2.359 -1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.517 -1.712 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.187 -0.656 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.098 -1.755 -1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.751 -0.011 -1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.664 -0.670 -3.123 1.00 0.00 H new ATOM 676 N SER A 51 -2.852 -2.019 -6.839 1.00 0.00 N ATOM 677 CA SER A 51 -3.576 -2.886 -7.752 1.00 0.00 C ATOM 678 C SER A 51 -4.837 -3.425 -7.074 1.00 0.00 C ATOM 679 O SER A 51 -5.909 -3.449 -7.677 1.00 0.00 O ATOM 680 CB SER A 51 -2.696 -4.042 -8.230 1.00 0.00 C ATOM 681 OG SER A 51 -2.499 -4.017 -9.641 1.00 0.00 O ATOM 0 H SER A 51 -1.890 -2.303 -6.654 1.00 0.00 H new ATOM 0 HA SER A 51 -3.863 -2.299 -8.624 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.730 -3.993 -7.728 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.155 -4.989 -7.945 1.00 0.00 H new ATOM 0 HG SER A 51 -1.931 -4.770 -9.905 1.00 0.00 H new ATOM 686 N HIS A 52 -4.668 -3.842 -5.828 1.00 0.00 N ATOM 687 CA HIS A 52 -5.779 -4.379 -5.061 1.00 0.00 C ATOM 688 C HIS A 52 -5.317 -4.685 -3.635 1.00 0.00 C ATOM 689 O HIS A 52 -4.175 -4.406 -3.275 1.00 0.00 O ATOM 690 CB HIS A 52 -6.386 -5.597 -5.762 1.00 0.00 C ATOM 691 CG HIS A 52 -5.461 -6.788 -5.832 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.434 -7.775 -4.862 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.533 -7.143 -6.767 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.526 -8.676 -5.207 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.969 -8.282 -6.387 1.00 0.00 N ATOM 0 H HIS A 52 -3.778 -3.819 -5.330 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.574 -3.636 -4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.297 -5.888 -5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.675 -5.314 -6.774 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.015 -7.804 -4.024 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.297 -6.590 -7.664 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.272 -9.566 -4.651 1.00 0.00 H new ATOM 703 N PHE A 53 -6.229 -5.255 -2.862 1.00 0.00 N ATOM 704 CA PHE A 53 -5.931 -5.603 -1.483 1.00 0.00 C ATOM 705 C PHE A 53 -5.349 -7.015 -1.387 1.00 0.00 C ATOM 706 O PHE A 53 -5.253 -7.720 -2.389 1.00 0.00 O ATOM 707 CB PHE A 53 -7.251 -5.555 -0.713 1.00 0.00 C ATOM 708 CG PHE A 53 -7.498 -4.235 0.022 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.725 -3.096 -0.686 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.487 -4.201 1.380 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.952 -1.871 -0.005 1.00 0.00 C ATOM 712 CE2 PHE A 53 -7.715 -2.976 2.062 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.942 -1.836 1.354 1.00 0.00 C ATOM 0 H PHE A 53 -7.176 -5.485 -3.165 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.197 -4.908 -1.075 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.072 -5.730 -1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.267 -6.370 0.011 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.733 -3.123 -1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.305 -5.106 1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.133 -0.967 -0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.708 -2.949 3.142 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.114 -0.904 1.872 1.00 0.00 H new ATOM 722 N GLY A 54 -4.975 -7.384 -0.171 1.00 0.00 N ATOM 723 CA GLY A 54 -4.406 -8.700 0.070 1.00 0.00 C ATOM 724 C GLY A 54 -3.055 -8.849 -0.632 1.00 0.00 C ATOM 725 O GLY A 54 -2.314 -7.876 -0.774 1.00 0.00 O ATOM 0 H GLY A 54 -5.055 -6.795 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.282 -8.856 1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.092 -9.468 -0.287 1.00 0.00 H new ATOM 729 N LYS A 55 -2.774 -10.073 -1.052 1.00 0.00 N ATOM 730 CA LYS A 55 -1.524 -10.361 -1.735 1.00 0.00 C ATOM 731 C LYS A 55 -1.780 -10.449 -3.242 1.00 0.00 C ATOM 732 O LYS A 55 -2.833 -10.918 -3.670 1.00 0.00 O ATOM 733 CB LYS A 55 -0.870 -11.614 -1.149 1.00 0.00 C ATOM 734 CG LYS A 55 -1.853 -12.786 -1.124 1.00 0.00 C ATOM 735 CD LYS A 55 -1.112 -14.123 -1.060 1.00 0.00 C ATOM 736 CE LYS A 55 -1.443 -14.992 -2.273 1.00 0.00 C ATOM 737 NZ LYS A 55 -0.337 -15.936 -2.552 1.00 0.00 N ATOM 0 H LYS A 55 -3.390 -10.877 -0.933 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.809 -9.553 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.006 -11.882 -1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.520 -11.407 -0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.515 -12.692 -0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.482 -12.757 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.037 -13.945 -1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.384 -14.650 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.364 -15.546 -2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.618 -14.360 -3.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.578 -16.519 -3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.534 -15.402 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.189 -16.551 -1.727 1.00 0.00 H new ATOM 747 N CYS A 56 -0.798 -9.990 -4.003 1.00 0.00 N ATOM 748 CA CYS A 56 -0.904 -10.010 -5.453 1.00 0.00 C ATOM 749 C CYS A 56 -1.033 -11.466 -5.904 1.00 0.00 C ATOM 750 O CYS A 56 -1.587 -12.295 -5.186 1.00 0.00 O ATOM 751 CB CYS A 56 0.283 -9.310 -6.116 1.00 0.00 C ATOM 752 SG CYS A 56 -0.161 -8.162 -7.472 1.00 0.00 S ATOM 0 H CYS A 56 0.074 -9.602 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.789 -9.454 -5.764 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.831 -8.755 -5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.961 -10.068 -6.508 1.00 0.00 H new