USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 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 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc=-0.00152 X(o=-0.0015,f=-0.0077) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0396 USER MOD Single : A 31 TYR OH : rot 30:sc= -6.11! USER MOD Single : A 33 ASN : amide:sc= -2.52 K(o=-2.5,f=-4.6!) USER MOD Single : A 34 LYS NZ :NH3+ 162:sc=-0.00866 (180deg=-0.147) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.626 K(o=-0.63,f=-2!) USER MOD Single : A 44 SER OG : rot -140:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.01 X(o=-0.01,f=-0.015) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -2.38 USER MOD Single : A 51 SER OG : rot 180:sc= -1.04 USER MOD Single : A 52 HIS : no HE2:sc= -7.17! C(o=-7.2!,f=-12!) USER MOD Single : A 55 LYS NZ :NH3+ -164:sc=-0.00243 (180deg=-0.114) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.142 4.627 -1.278 1.00 0.00 N ATOM 66 CA VAL A 6 -4.458 4.326 -0.031 1.00 0.00 C ATOM 67 C VAL A 6 -4.091 5.634 0.673 1.00 0.00 C ATOM 68 O VAL A 6 -3.580 6.559 0.045 1.00 0.00 O ATOM 69 CB VAL A 6 -3.246 3.433 -0.302 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.374 3.297 0.948 1.00 0.00 C ATOM 71 CG2 VAL A 6 -3.680 2.060 -0.820 1.00 0.00 C ATOM 0 HA VAL A 6 -5.113 3.769 0.639 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.647 3.909 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.520 2.657 0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.021 4.282 1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.960 2.855 1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.799 1.446 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.312 1.574 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.239 2.181 -1.748 1.00 0.00 H new ATOM 81 N ASP A 7 -4.369 5.669 1.969 1.00 0.00 N ATOM 82 CA ASP A 7 -4.074 6.847 2.765 1.00 0.00 C ATOM 83 C ASP A 7 -2.731 6.657 3.472 1.00 0.00 C ATOM 84 O ASP A 7 -2.458 5.590 4.018 1.00 0.00 O ATOM 85 CB ASP A 7 -5.144 7.071 3.835 1.00 0.00 C ATOM 86 CG ASP A 7 -5.425 8.536 4.175 1.00 0.00 C ATOM 87 OD1 ASP A 7 -4.933 9.063 5.184 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.193 9.152 3.341 1.00 0.00 O ATOM 0 H ASP A 7 -4.795 4.900 2.486 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.047 7.707 2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.072 6.607 3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.839 6.555 4.745 1.00 0.00 H new ATOM 93 N CYS A 8 -1.927 7.710 3.441 1.00 0.00 N ATOM 94 CA CYS A 8 -0.620 7.673 4.072 1.00 0.00 C ATOM 95 C CYS A 8 -0.494 8.891 4.990 1.00 0.00 C ATOM 96 O CYS A 8 0.605 9.238 5.420 1.00 0.00 O ATOM 97 CB CYS A 8 0.507 7.619 3.038 1.00 0.00 C ATOM 98 SG CYS A 8 2.095 6.963 3.666 1.00 0.00 S ATOM 0 H CYS A 8 -2.157 8.595 2.988 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.526 6.762 4.663 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.182 7.003 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.673 8.624 2.650 1.00 0.00 H new ATOM 102 N SER A 9 -1.635 9.506 5.263 1.00 0.00 N ATOM 103 CA SER A 9 -1.667 10.678 6.121 1.00 0.00 C ATOM 104 C SER A 9 -2.020 10.268 7.552 1.00 0.00 C ATOM 105 O SER A 9 -1.606 10.922 8.508 1.00 0.00 O ATOM 106 CB SER A 9 -2.667 11.713 5.604 1.00 0.00 C ATOM 107 OG SER A 9 -2.036 12.947 5.272 1.00 0.00 O ATOM 0 H SER A 9 -2.545 9.215 4.905 1.00 0.00 H new ATOM 0 HA SER A 9 -0.677 11.135 6.113 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.175 11.318 4.724 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.431 11.889 6.362 1.00 0.00 H new ATOM 0 HG SER A 9 -2.708 13.580 4.944 1.00 0.00 H new ATOM 112 N GLU A 10 -2.779 9.188 7.654 1.00 0.00 N ATOM 113 CA GLU A 10 -3.192 8.683 8.954 1.00 0.00 C ATOM 114 C GLU A 10 -2.278 7.536 9.391 1.00 0.00 C ATOM 115 O GLU A 10 -2.070 7.326 10.585 1.00 0.00 O ATOM 116 CB GLU A 10 -4.656 8.241 8.929 1.00 0.00 C ATOM 117 CG GLU A 10 -5.585 9.432 8.693 1.00 0.00 C ATOM 118 CD GLU A 10 -5.793 10.231 9.982 1.00 0.00 C ATOM 119 OE1 GLU A 10 -4.997 11.132 10.286 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.823 9.886 10.677 1.00 0.00 O ATOM 0 H GLU A 10 -3.119 8.648 6.859 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.103 9.489 9.682 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.802 7.500 8.143 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.910 7.759 9.873 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.164 10.079 7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.547 9.079 8.321 1.00 0.00 H new ATOM 126 N TYR A 11 -1.760 6.825 8.402 1.00 0.00 N ATOM 127 CA TYR A 11 -0.874 5.704 8.671 1.00 0.00 C ATOM 128 C TYR A 11 0.478 5.895 7.980 1.00 0.00 C ATOM 129 O TYR A 11 0.684 5.413 6.866 1.00 0.00 O ATOM 130 CB TYR A 11 -1.563 4.472 8.082 1.00 0.00 C ATOM 131 CG TYR A 11 -2.944 4.187 8.677 1.00 0.00 C ATOM 132 CD1 TYR A 11 -3.053 3.687 9.960 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.080 4.430 7.932 1.00 0.00 C ATOM 134 CE1 TYR A 11 -4.352 3.420 10.520 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.379 4.162 8.493 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.451 3.671 9.759 1.00 0.00 C ATOM 137 OH TYR A 11 -6.678 3.418 10.288 1.00 0.00 O ATOM 0 H TYR A 11 -1.936 7.002 7.413 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.689 5.609 9.741 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.663 4.605 7.005 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.925 3.602 8.238 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.164 3.496 10.543 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.995 4.821 6.929 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.452 3.029 11.522 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.276 4.347 7.921 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.370 3.645 9.632 1.00 0.00 H new ATOM 146 N PRO A 12 1.386 6.620 8.686 1.00 0.00 N ATOM 147 CA PRO A 12 2.713 6.882 8.152 1.00 0.00 C ATOM 148 C PRO A 12 3.592 5.632 8.234 1.00 0.00 C ATOM 149 O PRO A 12 3.288 4.701 8.978 1.00 0.00 O ATOM 150 CB PRO A 12 3.248 8.040 8.978 1.00 0.00 C ATOM 151 CG PRO A 12 2.400 8.080 10.239 1.00 0.00 C ATOM 152 CD PRO A 12 1.176 7.207 10.006 1.00 0.00 C ATOM 0 HA PRO A 12 2.698 7.140 7.093 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.301 7.894 9.220 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.175 8.978 8.428 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.970 7.717 11.094 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.101 9.103 10.466 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.087 6.437 10.772 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.259 7.795 10.037 1.00 0.00 H new ATOM 157 N LYS A 13 4.667 5.653 7.459 1.00 0.00 N ATOM 158 CA LYS A 13 5.593 4.534 7.435 1.00 0.00 C ATOM 159 C LYS A 13 6.236 4.379 8.814 1.00 0.00 C ATOM 160 O LYS A 13 6.793 3.328 9.130 1.00 0.00 O ATOM 161 CB LYS A 13 6.606 4.701 6.300 1.00 0.00 C ATOM 162 CG LYS A 13 7.883 5.378 6.801 1.00 0.00 C ATOM 163 CD LYS A 13 8.508 6.247 5.707 1.00 0.00 C ATOM 164 CE LYS A 13 10.015 6.398 5.921 1.00 0.00 C ATOM 165 NZ LYS A 13 10.311 7.634 6.680 1.00 0.00 N ATOM 0 H LYS A 13 4.917 6.427 6.844 1.00 0.00 H new ATOM 0 HA LYS A 13 5.062 3.606 7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.849 3.726 5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.166 5.295 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.656 5.992 7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.598 4.621 7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.319 5.801 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.037 7.230 5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.400 5.532 6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.524 6.426 4.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.338 7.720 6.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.961 8.458 6.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.841 7.593 7.607 1.00 0.00 H new ATOM 175 N ASP A 14 6.137 5.441 9.600 1.00 0.00 N ATOM 176 CA ASP A 14 6.702 5.436 10.939 1.00 0.00 C ATOM 177 C ASP A 14 5.626 5.010 11.940 1.00 0.00 C ATOM 178 O ASP A 14 5.777 5.215 13.144 1.00 0.00 O ATOM 179 CB ASP A 14 7.193 6.830 11.335 1.00 0.00 C ATOM 180 CG ASP A 14 8.518 6.856 12.101 1.00 0.00 C ATOM 181 OD1 ASP A 14 8.631 6.296 13.201 1.00 0.00 O ATOM 182 OD2 ASP A 14 9.473 7.494 11.514 1.00 0.00 O ATOM 0 H ASP A 14 5.674 6.311 9.335 1.00 0.00 H new ATOM 0 HA ASP A 14 7.543 4.742 10.948 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.301 7.431 10.432 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.428 7.308 11.946 1.00 0.00 H new ATOM 187 N ALA A 15 4.564 4.426 11.406 1.00 0.00 N ATOM 188 CA ALA A 15 3.464 3.970 12.238 1.00 0.00 C ATOM 189 C ALA A 15 2.589 3.004 11.435 1.00 0.00 C ATOM 190 O ALA A 15 1.806 3.429 10.587 1.00 0.00 O ATOM 191 CB ALA A 15 2.677 5.178 12.751 1.00 0.00 C ATOM 0 H ALA A 15 4.442 4.258 10.407 1.00 0.00 H new ATOM 0 HA ALA A 15 3.839 3.431 13.108 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.852 4.836 13.375 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.335 5.818 13.338 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.283 5.741 11.905 1.00 0.00 H new ATOM 197 N CYS A 16 2.753 1.723 11.731 1.00 0.00 N ATOM 198 CA CYS A 16 1.989 0.693 11.048 1.00 0.00 C ATOM 199 C CYS A 16 2.597 -0.667 11.395 1.00 0.00 C ATOM 200 O CYS A 16 3.101 -1.368 10.519 1.00 0.00 O ATOM 201 CB CYS A 16 1.945 0.931 9.537 1.00 0.00 C ATOM 202 SG CYS A 16 3.525 1.488 8.802 1.00 0.00 S ATOM 0 H CYS A 16 3.404 1.375 12.435 1.00 0.00 H new ATOM 0 HA CYS A 16 0.953 0.722 11.385 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.638 0.007 9.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.178 1.676 9.323 1.00 0.00 H new ATOM 206 N THR A 17 2.531 -0.999 12.676 1.00 0.00 N ATOM 207 CA THR A 17 3.069 -2.263 13.151 1.00 0.00 C ATOM 208 C THR A 17 1.950 -3.140 13.714 1.00 0.00 C ATOM 209 O THR A 17 0.910 -2.635 14.133 1.00 0.00 O ATOM 210 CB THR A 17 4.171 -1.956 14.167 1.00 0.00 C ATOM 211 OG1 THR A 17 3.511 -1.194 15.174 1.00 0.00 O ATOM 212 CG2 THR A 17 5.230 -1.002 13.611 1.00 0.00 C ATOM 0 H THR A 17 2.113 -0.415 13.400 1.00 0.00 H new ATOM 0 HA THR A 17 3.510 -2.837 12.336 1.00 0.00 H new ATOM 0 HB THR A 17 4.648 -2.885 14.478 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.152 -0.953 15.875 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.988 -0.817 14.372 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.697 -1.449 12.734 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.760 -0.059 13.331 1.00 0.00 H new ATOM 220 N LEU A 18 2.201 -4.442 13.706 1.00 0.00 N ATOM 221 CA LEU A 18 1.228 -5.395 14.212 1.00 0.00 C ATOM 222 C LEU A 18 0.188 -5.679 13.126 1.00 0.00 C ATOM 223 O LEU A 18 -0.027 -6.832 12.754 1.00 0.00 O ATOM 224 CB LEU A 18 0.625 -4.898 15.527 1.00 0.00 C ATOM 225 CG LEU A 18 0.378 -5.964 16.597 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.031 -5.572 17.922 1.00 0.00 C ATOM 227 CD2 LEU A 18 -1.118 -6.245 16.755 1.00 0.00 C ATOM 0 H LEU A 18 3.064 -4.858 13.357 1.00 0.00 H new ATOM 0 HA LEU A 18 1.710 -6.344 14.449 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.288 -4.140 15.944 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.323 -4.407 15.306 1.00 0.00 H new ATOM 0 HG LEU A 18 0.847 -6.892 16.270 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.840 -6.347 18.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.106 -5.463 17.780 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.613 -4.627 18.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.266 -7.006 17.521 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.631 -5.329 17.049 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.524 -6.600 15.808 1.00 0.00 H new ATOM 238 N GLU A 19 -0.430 -4.610 12.649 1.00 0.00 N ATOM 239 CA GLU A 19 -1.443 -4.730 11.614 1.00 0.00 C ATOM 240 C GLU A 19 -0.815 -5.232 10.312 1.00 0.00 C ATOM 241 O GLU A 19 0.202 -4.703 9.865 1.00 0.00 O ATOM 242 CB GLU A 19 -2.165 -3.398 11.396 1.00 0.00 C ATOM 243 CG GLU A 19 -1.197 -2.326 10.893 1.00 0.00 C ATOM 244 CD GLU A 19 -1.156 -1.131 11.848 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.057 -1.318 13.070 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.232 0.024 11.280 1.00 0.00 O ATOM 0 H GLU A 19 -0.249 -3.656 12.960 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.185 -5.459 11.942 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.972 -3.531 10.676 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.622 -3.071 12.330 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.198 -2.751 10.794 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.502 -1.993 9.901 1.00 0.00 H new ATOM 252 N TYR A 20 -1.446 -6.248 9.742 1.00 0.00 N ATOM 253 CA TYR A 20 -0.961 -6.827 8.501 1.00 0.00 C ATOM 254 C TYR A 20 -2.050 -6.810 7.426 1.00 0.00 C ATOM 255 O TYR A 20 -3.110 -7.408 7.602 1.00 0.00 O ATOM 256 CB TYR A 20 -0.603 -8.279 8.825 1.00 0.00 C ATOM 257 CG TYR A 20 0.487 -8.867 7.926 1.00 0.00 C ATOM 258 CD1 TYR A 20 0.278 -8.973 6.566 1.00 0.00 C ATOM 259 CD2 TYR A 20 1.680 -9.291 8.476 1.00 0.00 C ATOM 260 CE1 TYR A 20 1.303 -9.526 5.720 1.00 0.00 C ATOM 261 CE2 TYR A 20 2.705 -9.845 7.630 1.00 0.00 C ATOM 262 CZ TYR A 20 2.467 -9.934 6.294 1.00 0.00 C ATOM 263 OH TYR A 20 3.436 -10.457 5.495 1.00 0.00 O ATOM 0 H TYR A 20 -2.288 -6.685 10.116 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.110 -6.262 8.120 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.275 -8.339 9.863 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.500 -8.892 8.739 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.655 -8.641 6.136 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.844 -9.207 9.540 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.151 -9.615 4.654 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.642 -10.182 8.047 1.00 0.00 H new ATOM 0 HH TYR A 20 4.212 -10.704 6.041 1.00 0.00 H new ATOM 272 N ARG A 21 -1.750 -6.119 6.336 1.00 0.00 N ATOM 273 CA ARG A 21 -2.690 -6.017 5.232 1.00 0.00 C ATOM 274 C ARG A 21 -1.950 -6.103 3.896 1.00 0.00 C ATOM 275 O ARG A 21 -1.234 -5.176 3.518 1.00 0.00 O ATOM 276 CB ARG A 21 -3.469 -4.701 5.294 1.00 0.00 C ATOM 277 CG ARG A 21 -4.463 -4.706 6.456 1.00 0.00 C ATOM 278 CD ARG A 21 -3.775 -4.330 7.769 1.00 0.00 C ATOM 279 NE ARG A 21 -4.465 -3.178 8.391 1.00 0.00 N ATOM 280 CZ ARG A 21 -4.208 -1.898 8.092 1.00 0.00 C ATOM 281 NH1 ARG A 21 -3.275 -1.596 7.179 1.00 0.00 N ATOM 282 NH2 ARG A 21 -4.884 -0.917 8.707 1.00 0.00 N ATOM 0 H ARG A 21 -0.869 -5.624 6.194 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.393 -6.846 5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.775 -3.869 5.408 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.002 -4.545 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.271 -4.004 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.915 -5.694 6.548 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.784 -5.181 8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.730 -4.081 7.583 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.181 -3.371 9.091 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.760 -2.341 6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.080 -0.621 6.952 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.594 -1.145 9.403 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.688 0.058 8.479 1.00 0.00 H new ATOM 293 N PRO A 22 -2.155 -7.251 3.199 1.00 0.00 N ATOM 294 CA PRO A 22 -1.517 -7.470 1.912 1.00 0.00 C ATOM 295 C PRO A 22 -2.194 -6.644 0.816 1.00 0.00 C ATOM 296 O PRO A 22 -3.420 -6.569 0.759 1.00 0.00 O ATOM 297 CB PRO A 22 -1.616 -8.968 1.673 1.00 0.00 C ATOM 298 CG PRO A 22 -2.708 -9.468 2.604 1.00 0.00 C ATOM 299 CD PRO A 22 -2.997 -8.370 3.614 1.00 0.00 C ATOM 0 HA PRO A 22 -0.476 -7.146 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.862 -9.182 0.633 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.667 -9.461 1.884 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.608 -9.714 2.040 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.390 -10.379 3.111 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.052 -8.095 3.608 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.757 -8.691 4.627 1.00 0.00 H new ATOM 304 N LEU A 23 -1.364 -6.046 -0.026 1.00 0.00 N ATOM 305 CA LEU A 23 -1.868 -5.228 -1.117 1.00 0.00 C ATOM 306 C LEU A 23 -1.096 -5.560 -2.396 1.00 0.00 C ATOM 307 O LEU A 23 -0.042 -6.191 -2.342 1.00 0.00 O ATOM 308 CB LEU A 23 -1.823 -3.745 -0.740 1.00 0.00 C ATOM 309 CG LEU A 23 -2.315 -3.396 0.667 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.186 -2.798 1.509 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.536 -2.477 0.608 1.00 0.00 C ATOM 0 H LEU A 23 -0.347 -6.111 0.025 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.917 -5.453 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.796 -3.396 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.422 -3.189 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.630 -4.317 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.562 -2.559 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.373 -3.519 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.818 -1.890 1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.866 -2.244 1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.272 -1.554 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.342 -2.977 0.070 1.00 0.00 H new ATOM 322 N CYS A 24 -1.652 -5.121 -3.516 1.00 0.00 N ATOM 323 CA CYS A 24 -1.030 -5.364 -4.805 1.00 0.00 C ATOM 324 C CYS A 24 -0.974 -4.039 -5.569 1.00 0.00 C ATOM 325 O CYS A 24 -1.976 -3.332 -5.666 1.00 0.00 O ATOM 326 CB CYS A 24 -1.768 -6.447 -5.594 1.00 0.00 C ATOM 327 SG CYS A 24 -1.576 -6.339 -7.411 1.00 0.00 S ATOM 0 H CYS A 24 -2.527 -4.598 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.018 -5.740 -4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.414 -7.423 -5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.829 -6.394 -5.351 1.00 0.00 H new ATOM 331 N GLY A 25 0.207 -3.743 -6.091 1.00 0.00 N ATOM 332 CA GLY A 25 0.407 -2.515 -6.843 1.00 0.00 C ATOM 333 C GLY A 25 0.253 -2.763 -8.345 1.00 0.00 C ATOM 334 O GLY A 25 0.284 -3.906 -8.797 1.00 0.00 O ATOM 0 H GLY A 25 1.036 -4.332 -6.008 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.313 -1.764 -6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.400 -2.115 -6.636 1.00 0.00 H new ATOM 338 N SER A 26 0.092 -1.670 -9.079 1.00 0.00 N ATOM 339 CA SER A 26 -0.066 -1.754 -10.521 1.00 0.00 C ATOM 340 C SER A 26 1.173 -2.398 -11.146 1.00 0.00 C ATOM 341 O SER A 26 1.083 -3.037 -12.193 1.00 0.00 O ATOM 342 CB SER A 26 -0.310 -0.372 -11.129 1.00 0.00 C ATOM 343 OG SER A 26 0.210 -0.271 -12.452 1.00 0.00 O ATOM 0 H SER A 26 0.068 -0.723 -8.702 1.00 0.00 H new ATOM 0 HA SER A 26 -0.937 -2.374 -10.735 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.380 -0.166 -11.144 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.152 0.388 -10.499 1.00 0.00 H new ATOM 0 HG SER A 26 0.033 0.626 -12.806 1.00 0.00 H new ATOM 348 N ASP A 27 2.302 -2.206 -10.479 1.00 0.00 N ATOM 349 CA ASP A 27 3.557 -2.761 -10.956 1.00 0.00 C ATOM 350 C ASP A 27 3.628 -4.243 -10.586 1.00 0.00 C ATOM 351 O ASP A 27 4.580 -4.932 -10.951 1.00 0.00 O ATOM 352 CB ASP A 27 4.751 -2.054 -10.311 1.00 0.00 C ATOM 353 CG ASP A 27 4.728 -2.011 -8.782 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.656 -1.991 -8.159 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.890 -1.998 -8.220 1.00 0.00 O ATOM 0 H ASP A 27 2.373 -1.674 -9.612 1.00 0.00 H new ATOM 0 HA ASP A 27 3.597 -2.625 -12.037 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.666 -2.552 -10.632 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.796 -1.032 -10.688 1.00 0.00 H new ATOM 360 N ASN A 28 2.610 -4.691 -9.866 1.00 0.00 N ATOM 361 CA ASN A 28 2.546 -6.079 -9.442 1.00 0.00 C ATOM 362 C ASN A 28 3.389 -6.262 -8.179 1.00 0.00 C ATOM 363 O ASN A 28 3.966 -7.326 -7.962 1.00 0.00 O ATOM 364 CB ASN A 28 3.102 -7.010 -10.521 1.00 0.00 C ATOM 365 CG ASN A 28 2.403 -8.371 -10.485 1.00 0.00 C ATOM 366 OD1 ASN A 28 1.219 -8.497 -10.751 1.00 0.00 O ATOM 367 ND2 ASN A 28 3.200 -9.378 -10.141 1.00 0.00 N ATOM 0 H ASN A 28 1.822 -4.117 -9.565 1.00 0.00 H new ATOM 0 HA ASN A 28 1.501 -6.327 -9.255 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.969 -6.555 -11.503 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.174 -7.144 -10.374 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.829 -10.327 -10.087 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.183 -9.202 -9.931 1.00 0.00 H new ATOM 373 N LYS A 29 3.434 -5.207 -7.378 1.00 0.00 N ATOM 374 CA LYS A 29 4.197 -5.239 -6.142 1.00 0.00 C ATOM 375 C LYS A 29 3.320 -5.796 -5.020 1.00 0.00 C ATOM 376 O LYS A 29 2.122 -5.524 -4.970 1.00 0.00 O ATOM 377 CB LYS A 29 4.780 -3.858 -5.837 1.00 0.00 C ATOM 378 CG LYS A 29 6.228 -3.968 -5.354 1.00 0.00 C ATOM 379 CD LYS A 29 6.726 -2.630 -4.804 1.00 0.00 C ATOM 380 CE LYS A 29 8.075 -2.795 -4.101 1.00 0.00 C ATOM 381 NZ LYS A 29 7.886 -2.934 -2.640 1.00 0.00 N ATOM 0 H LYS A 29 2.955 -4.325 -7.561 1.00 0.00 H new ATOM 0 HA LYS A 29 5.052 -5.907 -6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.737 -3.236 -6.731 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.176 -3.364 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.300 -4.733 -4.580 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.867 -4.287 -6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.821 -1.911 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.994 -2.225 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.590 -3.672 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.709 -1.933 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.812 -3.045 -2.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.414 -2.085 -2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.299 -3.770 -2.444 1.00 0.00 H new ATOM 391 N THR A 30 3.950 -6.568 -4.146 1.00 0.00 N ATOM 392 CA THR A 30 3.242 -7.166 -3.028 1.00 0.00 C ATOM 393 C THR A 30 3.601 -6.450 -1.724 1.00 0.00 C ATOM 394 O THR A 30 4.736 -6.535 -1.257 1.00 0.00 O ATOM 395 CB THR A 30 3.566 -8.661 -3.009 1.00 0.00 C ATOM 396 OG1 THR A 30 2.707 -9.216 -4.001 1.00 0.00 O ATOM 397 CG2 THR A 30 3.122 -9.340 -1.711 1.00 0.00 C ATOM 0 H THR A 30 4.944 -6.793 -4.190 1.00 0.00 H new ATOM 0 HA THR A 30 2.163 -7.053 -3.137 1.00 0.00 H new ATOM 0 HB THR A 30 4.638 -8.801 -3.144 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.853 -10.183 -4.056 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.375 -10.399 -1.749 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.630 -8.876 -0.865 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.044 -9.229 -1.592 1.00 0.00 H new ATOM 405 N TYR A 31 2.612 -5.760 -1.174 1.00 0.00 N ATOM 406 CA TYR A 31 2.809 -5.030 0.067 1.00 0.00 C ATOM 407 C TYR A 31 2.174 -5.769 1.246 1.00 0.00 C ATOM 408 O TYR A 31 1.376 -6.685 1.051 1.00 0.00 O ATOM 409 CB TYR A 31 2.101 -3.686 -0.119 1.00 0.00 C ATOM 410 CG TYR A 31 2.497 -2.945 -1.398 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.574 -2.082 -1.389 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.778 -3.140 -2.559 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.947 -1.384 -2.593 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.151 -2.444 -3.763 1.00 0.00 C ATOM 415 CZ TYR A 31 3.217 -1.600 -3.720 1.00 0.00 C ATOM 416 OH TYR A 31 3.569 -0.941 -4.857 1.00 0.00 O ATOM 0 H TYR A 31 1.672 -5.691 -1.565 1.00 0.00 H new ATOM 0 HA TYR A 31 3.872 -4.917 0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.024 -3.853 -0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.319 -3.050 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.137 -1.930 -0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.935 -3.815 -2.565 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.787 -0.705 -2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.597 -2.589 -4.679 1.00 0.00 H new ATOM 0 HH TYR A 31 4.535 -0.775 -4.853 1.00 0.00 H new ATOM 425 N GLY A 32 2.551 -5.344 2.442 1.00 0.00 N ATOM 426 CA GLY A 32 2.028 -5.954 3.652 1.00 0.00 C ATOM 427 C GLY A 32 1.293 -4.924 4.513 1.00 0.00 C ATOM 428 O GLY A 32 0.759 -5.259 5.569 1.00 0.00 O ATOM 0 H GLY A 32 3.213 -4.584 2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.349 -6.765 3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.845 -6.394 4.224 1.00 0.00 H new ATOM 432 N ASN A 33 1.291 -3.690 4.030 1.00 0.00 N ATOM 433 CA ASN A 33 0.632 -2.608 4.742 1.00 0.00 C ATOM 434 C ASN A 33 0.476 -1.409 3.805 1.00 0.00 C ATOM 435 O ASN A 33 1.198 -1.289 2.817 1.00 0.00 O ATOM 436 CB ASN A 33 1.456 -2.161 5.950 1.00 0.00 C ATOM 437 CG ASN A 33 1.198 -3.067 7.156 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.157 -3.690 7.284 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.200 -3.103 8.029 1.00 0.00 N ATOM 0 H ASN A 33 1.735 -3.415 3.154 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.338 -2.969 5.083 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.516 -2.178 5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.206 -1.131 6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.125 -3.678 8.868 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.044 -2.556 7.859 1.00 0.00 H new ATOM 445 N LYS A 34 -0.472 -0.550 4.150 1.00 0.00 N ATOM 446 CA LYS A 34 -0.733 0.637 3.352 1.00 0.00 C ATOM 447 C LYS A 34 0.460 1.589 3.458 1.00 0.00 C ATOM 448 O LYS A 34 0.791 2.284 2.499 1.00 0.00 O ATOM 449 CB LYS A 34 -2.065 1.273 3.756 1.00 0.00 C ATOM 450 CG LYS A 34 -3.225 0.669 2.962 1.00 0.00 C ATOM 451 CD LYS A 34 -3.559 -0.737 3.465 1.00 0.00 C ATOM 452 CE LYS A 34 -4.481 -0.679 4.684 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.857 -0.319 4.277 1.00 0.00 N ATOM 0 H LYS A 34 -1.069 -0.652 4.971 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.839 0.373 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.234 1.125 4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.025 2.349 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.103 1.309 3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.965 0.629 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.038 -1.307 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.640 -1.262 3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.486 -1.645 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.104 0.053 5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.521 -0.575 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.910 0.705 4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.108 -0.833 3.408 1.00 0.00 H new ATOM 463 N CYS A 35 1.074 1.590 4.632 1.00 0.00 N ATOM 464 CA CYS A 35 2.223 2.445 4.875 1.00 0.00 C ATOM 465 C CYS A 35 3.351 2.012 3.937 1.00 0.00 C ATOM 466 O CYS A 35 3.984 2.848 3.294 1.00 0.00 O ATOM 467 CB CYS A 35 2.656 2.407 6.342 1.00 0.00 C ATOM 468 SG CYS A 35 3.783 1.031 6.776 1.00 0.00 S ATOM 0 H CYS A 35 0.797 1.012 5.426 1.00 0.00 H new ATOM 0 HA CYS A 35 1.958 3.482 4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.146 3.350 6.586 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.766 2.339 6.967 1.00 0.00 H new ATOM 472 N ASN A 36 3.568 0.706 3.887 1.00 0.00 N ATOM 473 CA ASN A 36 4.609 0.151 3.037 1.00 0.00 C ATOM 474 C ASN A 36 4.304 0.490 1.577 1.00 0.00 C ATOM 475 O ASN A 36 5.215 0.747 0.792 1.00 0.00 O ATOM 476 CB ASN A 36 4.672 -1.372 3.166 1.00 0.00 C ATOM 477 CG ASN A 36 6.120 -1.865 3.129 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.824 -1.880 4.125 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.524 -2.267 1.928 1.00 0.00 N ATOM 0 H ASN A 36 3.041 0.015 4.421 1.00 0.00 H new ATOM 0 HA ASN A 36 5.562 0.579 3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.202 -1.681 4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.106 -1.833 2.356 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.474 -2.614 1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.884 -2.228 1.135 1.00 0.00 H new ATOM 485 N PHE A 37 3.017 0.480 1.257 1.00 0.00 N ATOM 486 CA PHE A 37 2.580 0.782 -0.095 1.00 0.00 C ATOM 487 C PHE A 37 2.864 2.244 -0.449 1.00 0.00 C ATOM 488 O PHE A 37 3.432 2.532 -1.501 1.00 0.00 O ATOM 489 CB PHE A 37 1.070 0.542 -0.141 1.00 0.00 C ATOM 490 CG PHE A 37 0.439 0.804 -1.510 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.111 2.072 -1.877 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.207 -0.231 -2.361 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.474 2.315 -3.148 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.378 0.011 -3.632 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.707 1.279 -3.998 1.00 0.00 C ATOM 0 H PHE A 37 2.264 0.267 1.911 1.00 0.00 H new ATOM 0 HA PHE A 37 3.113 0.153 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.867 -0.489 0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.588 1.182 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.296 2.894 -1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.468 -1.238 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.734 3.322 -3.440 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.562 -0.811 -4.308 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.153 1.463 -4.964 1.00 0.00 H new ATOM 504 N CYS A 38 2.454 3.127 0.450 1.00 0.00 N ATOM 505 CA CYS A 38 2.657 4.551 0.246 1.00 0.00 C ATOM 506 C CYS A 38 4.163 4.822 0.212 1.00 0.00 C ATOM 507 O CYS A 38 4.614 5.759 -0.444 1.00 0.00 O ATOM 508 CB CYS A 38 1.952 5.383 1.319 1.00 0.00 C ATOM 509 SG CYS A 38 2.729 7.002 1.669 1.00 0.00 S ATOM 0 H CYS A 38 1.982 2.884 1.321 1.00 0.00 H new ATOM 0 HA CYS A 38 2.213 4.851 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.920 5.550 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.918 4.805 2.243 1.00 0.00 H new ATOM 513 N ASN A 39 4.898 3.983 0.927 1.00 0.00 N ATOM 514 CA ASN A 39 6.344 4.121 0.987 1.00 0.00 C ATOM 515 C ASN A 39 6.927 3.941 -0.416 1.00 0.00 C ATOM 516 O ASN A 39 7.790 4.711 -0.836 1.00 0.00 O ATOM 517 CB ASN A 39 6.961 3.056 1.895 1.00 0.00 C ATOM 518 CG ASN A 39 8.439 3.350 2.160 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.160 3.852 1.313 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.848 3.010 3.379 1.00 0.00 N ATOM 0 H ASN A 39 4.520 3.206 1.469 1.00 0.00 H new ATOM 0 HA ASN A 39 6.573 5.110 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.419 3.020 2.840 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.859 2.075 1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.818 3.166 3.653 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.192 2.594 4.040 1.00 0.00 H new ATOM 526 N ALA A 40 6.433 2.921 -1.101 1.00 0.00 N ATOM 527 CA ALA A 40 6.895 2.631 -2.449 1.00 0.00 C ATOM 528 C ALA A 40 6.337 3.680 -3.412 1.00 0.00 C ATOM 529 O ALA A 40 7.017 4.091 -4.349 1.00 0.00 O ATOM 530 CB ALA A 40 6.484 1.208 -2.834 1.00 0.00 C ATOM 0 H ALA A 40 5.718 2.285 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 40 7.983 2.682 -2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.830 0.990 -3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.930 0.499 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.398 1.120 -2.795 1.00 0.00 H new ATOM 536 N VAL A 41 5.102 4.083 -3.147 1.00 0.00 N ATOM 537 CA VAL A 41 4.444 5.076 -3.979 1.00 0.00 C ATOM 538 C VAL A 41 5.307 6.338 -4.037 1.00 0.00 C ATOM 539 O VAL A 41 5.545 6.882 -5.114 1.00 0.00 O ATOM 540 CB VAL A 41 3.031 5.342 -3.458 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.475 6.651 -4.022 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.101 4.169 -3.773 1.00 0.00 C ATOM 0 H VAL A 41 4.540 3.740 -2.368 1.00 0.00 H new ATOM 0 HA VAL A 41 4.336 4.708 -4.999 1.00 0.00 H new ATOM 0 HB VAL A 41 3.087 5.443 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.469 6.816 -3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.119 7.478 -3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.441 6.593 -5.110 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.103 4.384 -3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.054 4.022 -4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.483 3.264 -3.300 1.00 0.00 H new ATOM 552 N VAL A 42 5.752 6.767 -2.865 1.00 0.00 N ATOM 553 CA VAL A 42 6.583 7.954 -2.769 1.00 0.00 C ATOM 554 C VAL A 42 7.890 7.720 -3.530 1.00 0.00 C ATOM 555 O VAL A 42 8.463 8.655 -4.088 1.00 0.00 O ATOM 556 CB VAL A 42 6.805 8.321 -1.300 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.521 9.667 -1.173 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.483 8.328 -0.531 1.00 0.00 C ATOM 0 H VAL A 42 5.552 6.313 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 42 6.085 8.806 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 42 7.446 7.558 -0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.666 9.904 -0.119 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.490 9.612 -1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.918 10.446 -1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.669 8.592 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.807 9.059 -0.975 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.029 7.338 -0.579 1.00 0.00 H new ATOM 568 N GLU A 43 8.322 6.469 -3.531 1.00 0.00 N ATOM 569 CA GLU A 43 9.549 6.100 -4.215 1.00 0.00 C ATOM 570 C GLU A 43 9.326 6.072 -5.728 1.00 0.00 C ATOM 571 O GLU A 43 10.263 6.260 -6.502 1.00 0.00 O ATOM 572 CB GLU A 43 10.074 4.752 -3.713 1.00 0.00 C ATOM 573 CG GLU A 43 11.581 4.633 -3.939 1.00 0.00 C ATOM 574 CD GLU A 43 11.883 3.891 -5.243 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.008 3.196 -5.778 1.00 0.00 O ATOM 576 OE2 GLU A 43 13.079 4.058 -5.700 1.00 0.00 O ATOM 0 H GLU A 43 7.843 5.696 -3.068 1.00 0.00 H new ATOM 0 HA GLU A 43 10.305 6.853 -3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.852 4.644 -2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.560 3.942 -4.230 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.027 5.627 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.037 4.105 -3.102 1.00 0.00 H new ATOM 582 N SER A 44 8.078 5.834 -6.105 1.00 0.00 N ATOM 583 CA SER A 44 7.719 5.780 -7.512 1.00 0.00 C ATOM 584 C SER A 44 7.291 7.166 -7.998 1.00 0.00 C ATOM 585 O SER A 44 6.595 7.287 -9.005 1.00 0.00 O ATOM 586 CB SER A 44 6.603 4.762 -7.758 1.00 0.00 C ATOM 587 OG SER A 44 7.108 3.439 -7.902 1.00 0.00 O ATOM 0 H SER A 44 7.303 5.676 -5.461 1.00 0.00 H new ATOM 0 HA SER A 44 8.595 5.460 -8.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.896 4.792 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.052 5.039 -8.657 1.00 0.00 H new ATOM 0 HG SER A 44 6.617 2.977 -8.613 1.00 0.00 H new ATOM 592 N ASN A 45 7.723 8.176 -7.259 1.00 0.00 N ATOM 593 CA ASN A 45 7.393 9.550 -7.601 1.00 0.00 C ATOM 594 C ASN A 45 5.898 9.781 -7.375 1.00 0.00 C ATOM 595 O ASN A 45 5.363 10.821 -7.757 1.00 0.00 O ATOM 596 CB ASN A 45 7.701 9.840 -9.072 1.00 0.00 C ATOM 597 CG ASN A 45 8.845 10.846 -9.205 1.00 0.00 C ATOM 598 OD1 ASN A 45 9.921 10.677 -8.655 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.554 11.898 -9.963 1.00 0.00 N ATOM 0 H ASN A 45 8.299 8.071 -6.424 1.00 0.00 H new ATOM 0 HA ASN A 45 7.991 10.209 -6.971 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.966 8.913 -9.581 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.810 10.230 -9.564 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.252 12.627 -10.114 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.633 11.977 -10.394 1.00 0.00 H new ATOM 605 N GLY A 46 5.265 8.794 -6.758 1.00 0.00 N ATOM 606 CA GLY A 46 3.842 8.878 -6.477 1.00 0.00 C ATOM 607 C GLY A 46 3.019 8.394 -7.673 1.00 0.00 C ATOM 608 O GLY A 46 1.827 8.687 -7.769 1.00 0.00 O ATOM 0 H GLY A 46 5.712 7.932 -6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.604 8.276 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.574 9.908 -6.239 1.00 0.00 H new ATOM 612 N THR A 47 3.686 7.663 -8.553 1.00 0.00 N ATOM 613 CA THR A 47 3.030 7.136 -9.738 1.00 0.00 C ATOM 614 C THR A 47 2.403 5.772 -9.439 1.00 0.00 C ATOM 615 O THR A 47 1.255 5.520 -9.800 1.00 0.00 O ATOM 616 CB THR A 47 4.059 7.098 -10.869 1.00 0.00 C ATOM 617 OG1 THR A 47 4.002 8.404 -11.435 1.00 0.00 O ATOM 618 CG2 THR A 47 3.635 6.177 -12.015 1.00 0.00 C ATOM 0 H THR A 47 4.674 7.423 -8.470 1.00 0.00 H new ATOM 0 HA THR A 47 2.205 7.775 -10.051 1.00 0.00 H new ATOM 0 HB THR A 47 5.020 6.768 -10.474 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.640 8.468 -12.176 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.400 6.186 -12.791 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.512 5.161 -11.639 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.691 6.526 -12.432 1.00 0.00 H new ATOM 626 N LEU A 48 3.187 4.928 -8.783 1.00 0.00 N ATOM 627 CA LEU A 48 2.724 3.596 -8.433 1.00 0.00 C ATOM 628 C LEU A 48 1.267 3.673 -7.970 1.00 0.00 C ATOM 629 O LEU A 48 0.887 4.603 -7.259 1.00 0.00 O ATOM 630 CB LEU A 48 3.662 2.957 -7.408 1.00 0.00 C ATOM 631 CG LEU A 48 3.092 1.771 -6.625 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.282 0.463 -7.395 1.00 0.00 C ATOM 633 CD2 LEU A 48 3.693 1.703 -5.219 1.00 0.00 C ATOM 0 H LEU A 48 4.139 5.141 -8.485 1.00 0.00 H new ATOM 0 HA LEU A 48 2.748 2.942 -9.305 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.562 2.626 -7.926 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.967 3.724 -6.696 1.00 0.00 H new ATOM 0 HG LEU A 48 2.019 1.922 -6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.868 -0.363 -6.817 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.768 0.527 -8.354 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.345 0.291 -7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.272 0.852 -4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.774 1.587 -5.291 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.462 2.621 -4.680 1.00 0.00 H new ATOM 644 N THR A 49 0.493 2.684 -8.391 1.00 0.00 N ATOM 645 CA THR A 49 -0.913 2.628 -8.028 1.00 0.00 C ATOM 646 C THR A 49 -1.243 1.282 -7.381 1.00 0.00 C ATOM 647 O THR A 49 -0.416 0.371 -7.377 1.00 0.00 O ATOM 648 CB THR A 49 -1.737 2.917 -9.285 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.713 1.688 -10.006 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.048 3.912 -10.221 1.00 0.00 C ATOM 0 H THR A 49 0.813 1.915 -8.980 1.00 0.00 H new ATOM 0 HA THR A 49 -1.159 3.381 -7.280 1.00 0.00 H new ATOM 0 HB THR A 49 -2.714 3.306 -8.997 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.226 1.785 -10.836 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.675 4.082 -11.097 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.892 4.856 -9.698 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.086 3.509 -10.536 1.00 0.00 H new ATOM 658 N LEU A 50 -2.453 1.199 -6.849 1.00 0.00 N ATOM 659 CA LEU A 50 -2.903 -0.020 -6.199 1.00 0.00 C ATOM 660 C LEU A 50 -3.744 -0.836 -7.183 1.00 0.00 C ATOM 661 O LEU A 50 -4.884 -0.478 -7.477 1.00 0.00 O ATOM 662 CB LEU A 50 -3.629 0.305 -4.892 1.00 0.00 C ATOM 663 CG LEU A 50 -3.968 -0.890 -3.998 1.00 0.00 C ATOM 664 CD1 LEU A 50 -2.916 -1.070 -2.902 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.379 -0.761 -3.423 1.00 0.00 C ATOM 0 H LEU A 50 -3.136 1.956 -6.855 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.051 -0.638 -5.917 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.013 0.998 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.555 0.827 -5.134 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.952 -1.791 -4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.181 -1.926 -2.281 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.941 -1.240 -3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.876 -0.172 -2.285 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.595 -1.623 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.448 0.150 -2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.102 -0.718 -4.238 1.00 0.00 H new ATOM 676 N SER A 51 -3.150 -1.917 -7.665 1.00 0.00 N ATOM 677 CA SER A 51 -3.830 -2.787 -8.610 1.00 0.00 C ATOM 678 C SER A 51 -5.051 -3.428 -7.946 1.00 0.00 C ATOM 679 O SER A 51 -6.107 -3.547 -8.566 1.00 0.00 O ATOM 680 CB SER A 51 -2.887 -3.868 -9.141 1.00 0.00 C ATOM 681 OG SER A 51 -2.673 -3.748 -10.544 1.00 0.00 O ATOM 0 H SER A 51 -2.205 -2.211 -7.419 1.00 0.00 H new ATOM 0 HA SER A 51 -4.159 -2.183 -9.455 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.931 -3.802 -8.622 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.302 -4.851 -8.921 1.00 0.00 H new ATOM 0 HG SER A 51 -2.064 -4.455 -10.844 1.00 0.00 H new ATOM 686 N HIS A 52 -4.865 -3.823 -6.695 1.00 0.00 N ATOM 687 CA HIS A 52 -5.939 -4.448 -5.941 1.00 0.00 C ATOM 688 C HIS A 52 -5.475 -4.706 -4.506 1.00 0.00 C ATOM 689 O HIS A 52 -4.356 -4.350 -4.138 1.00 0.00 O ATOM 690 CB HIS A 52 -6.428 -5.717 -6.644 1.00 0.00 C ATOM 691 CG HIS A 52 -5.433 -6.852 -6.627 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.438 -7.841 -5.659 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.401 -7.144 -7.470 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.450 -8.684 -5.917 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.807 -8.251 -7.039 1.00 0.00 N ATOM 0 H HIS A 52 -3.987 -3.723 -6.185 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.795 -3.775 -5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.351 -6.050 -6.169 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.671 -5.476 -7.679 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.092 -7.909 -4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.115 -6.572 -8.340 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.198 -9.561 -5.340 1.00 0.00 H new ATOM 703 N PHE A 53 -6.357 -5.323 -3.735 1.00 0.00 N ATOM 704 CA PHE A 53 -6.053 -5.634 -2.348 1.00 0.00 C ATOM 705 C PHE A 53 -5.541 -7.069 -2.207 1.00 0.00 C ATOM 706 O PHE A 53 -5.487 -7.812 -3.186 1.00 0.00 O ATOM 707 CB PHE A 53 -7.356 -5.490 -1.561 1.00 0.00 C ATOM 708 CG PHE A 53 -7.495 -4.154 -0.827 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.759 -3.912 0.290 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.356 -3.210 -1.292 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.888 -2.673 0.972 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.486 -1.970 -0.611 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.749 -1.728 0.507 1.00 0.00 C ATOM 0 H PHE A 53 -7.284 -5.617 -4.044 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.278 -4.963 -1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.197 -5.606 -2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.422 -6.300 -0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.076 -4.663 0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.941 -3.403 -2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.303 -2.481 1.859 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.169 -1.220 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.848 -0.786 1.025 1.00 0.00 H new ATOM 722 N GLY A 54 -5.176 -7.415 -0.981 1.00 0.00 N ATOM 723 CA GLY A 54 -4.670 -8.747 -0.699 1.00 0.00 C ATOM 724 C GLY A 54 -3.478 -9.082 -1.597 1.00 0.00 C ATOM 725 O GLY A 54 -3.217 -8.385 -2.576 1.00 0.00 O ATOM 0 H GLY A 54 -5.221 -6.796 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.371 -8.812 0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.462 -9.480 -0.851 1.00 0.00 H new ATOM 729 N LYS A 55 -2.785 -10.151 -1.232 1.00 0.00 N ATOM 730 CA LYS A 55 -1.626 -10.587 -1.991 1.00 0.00 C ATOM 731 C LYS A 55 -1.941 -10.508 -3.486 1.00 0.00 C ATOM 732 O LYS A 55 -3.061 -10.796 -3.903 1.00 0.00 O ATOM 733 CB LYS A 55 -1.175 -11.975 -1.531 1.00 0.00 C ATOM 734 CG LYS A 55 -2.349 -12.957 -1.520 1.00 0.00 C ATOM 735 CD LYS A 55 -2.435 -13.723 -2.841 1.00 0.00 C ATOM 736 CE LYS A 55 -3.145 -15.065 -2.652 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.251 -16.034 -1.978 1.00 0.00 N ATOM 0 H LYS A 55 -3.005 -10.728 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.780 -9.925 -1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.393 -12.345 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.742 -11.909 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.232 -13.660 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.279 -12.415 -1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.971 -13.125 -3.578 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.432 -13.890 -3.234 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.050 -14.924 -2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.454 -15.459 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.629 -16.996 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.301 -15.981 -2.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.194 -15.807 -0.965 1.00 0.00 H new ATOM 747 N CYS A 56 -0.934 -10.113 -4.251 1.00 0.00 N ATOM 748 CA CYS A 56 -1.091 -9.992 -5.690 1.00 0.00 C ATOM 749 C CYS A 56 -1.350 -11.386 -6.264 1.00 0.00 C ATOM 750 O CYS A 56 -0.508 -12.274 -6.154 1.00 0.00 O ATOM 751 CB CYS A 56 0.127 -9.326 -6.337 1.00 0.00 C ATOM 752 SG CYS A 56 -0.270 -7.983 -7.515 1.00 0.00 S ATOM 0 H CYS A 56 -0.006 -9.873 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.939 -9.345 -5.913 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.765 -8.923 -5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.707 -10.088 -6.858 1.00 0.00 H new