USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot -127:sc= -0.992 USER MOD Single : A 9 THR OG1 : rot -19:sc= 0.0918 USER MOD Single : A 10 ASN : amide:sc=-0.000739 X(o=-0.00074,f=-0.00074) USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -6.25! (180deg=-7.39!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 102:sc= 0.0492 USER MOD Single : A 31 SER OG : rot 180:sc=0.000887 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.351 X(o=-0.35,f=-0.69) USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.461) USER MOD Single : A 38 ASN : amide:sc= -6.11! K(o=-6.1!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.583 -5.975 -2.638 1.00 0.00 N ATOM 54 CA CYS A 5 10.407 -6.622 -3.314 1.00 0.00 C ATOM 55 C CYS A 5 10.845 -7.852 -4.102 1.00 0.00 C ATOM 56 O CYS A 5 11.981 -7.974 -4.516 1.00 0.00 O ATOM 57 CB CYS A 5 9.811 -5.568 -4.257 1.00 0.00 C ATOM 58 SG CYS A 5 8.161 -6.109 -4.787 1.00 0.00 S ATOM 0 HA CYS A 5 9.673 -6.957 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.746 -4.605 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.458 -5.430 -5.123 1.00 0.00 H new ATOM 63 N TYR A 6 9.933 -8.758 -4.314 1.00 0.00 N ATOM 64 CA TYR A 6 10.260 -9.994 -5.085 1.00 0.00 C ATOM 65 C TYR A 6 9.115 -10.278 -6.059 1.00 0.00 C ATOM 66 O TYR A 6 8.051 -9.689 -5.953 1.00 0.00 O ATOM 67 CB TYR A 6 10.456 -11.110 -4.038 1.00 0.00 C ATOM 68 CG TYR A 6 9.155 -11.520 -3.402 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.375 -12.506 -4.000 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.748 -10.932 -2.205 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.175 -12.908 -3.404 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.546 -11.327 -1.604 1.00 0.00 C ATOM 73 CZ TYR A 6 6.759 -12.316 -2.205 1.00 0.00 C ATOM 74 OH TYR A 6 5.575 -12.711 -1.614 1.00 0.00 O ATOM 0 H TYR A 6 8.969 -8.697 -3.986 1.00 0.00 H new ATOM 0 HA TYR A 6 11.165 -9.907 -5.686 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.916 -11.976 -4.513 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.145 -10.766 -3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.697 -12.961 -4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.359 -10.172 -1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.570 -13.673 -3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.227 -10.869 -0.679 1.00 0.00 H new ATOM 0 HH TYR A 6 5.017 -11.924 -1.441 1.00 0.00 H new ATOM 84 N GLU A 7 9.315 -11.135 -7.025 1.00 0.00 N ATOM 85 CA GLU A 7 8.219 -11.379 -8.005 1.00 0.00 C ATOM 86 C GLU A 7 7.835 -12.856 -8.042 1.00 0.00 C ATOM 87 O GLU A 7 8.648 -13.733 -7.827 1.00 0.00 O ATOM 88 CB GLU A 7 8.802 -10.932 -9.352 1.00 0.00 C ATOM 89 CG GLU A 7 9.725 -11.985 -9.942 1.00 0.00 C ATOM 90 CD GLU A 7 10.583 -11.355 -11.040 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.016 -10.724 -11.917 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.791 -11.514 -10.985 1.00 0.00 O ATOM 0 H GLU A 7 10.172 -11.667 -7.176 1.00 0.00 H new ATOM 0 HA GLU A 7 7.308 -10.839 -7.747 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.990 -10.727 -10.050 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.351 -10.000 -9.220 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.362 -12.403 -9.163 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.140 -12.809 -10.351 1.00 0.00 H new ATOM 99 N GLY A 8 6.587 -13.125 -8.321 1.00 0.00 N ATOM 100 CA GLY A 8 6.123 -14.537 -8.385 1.00 0.00 C ATOM 101 C GLY A 8 4.620 -14.648 -8.091 1.00 0.00 C ATOM 102 O GLY A 8 3.799 -14.119 -8.816 1.00 0.00 O ATOM 0 H GLY A 8 5.869 -12.425 -8.507 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.333 -14.946 -9.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.681 -15.138 -7.667 1.00 0.00 H new ATOM 106 N THR A 9 4.251 -15.373 -7.060 1.00 0.00 N ATOM 107 CA THR A 9 2.806 -15.562 -6.753 1.00 0.00 C ATOM 108 C THR A 9 2.578 -15.880 -5.252 1.00 0.00 C ATOM 109 O THR A 9 1.576 -16.470 -4.895 1.00 0.00 O ATOM 110 CB THR A 9 2.461 -16.794 -7.576 1.00 0.00 C ATOM 111 OG1 THR A 9 2.709 -16.527 -8.949 1.00 0.00 O ATOM 112 CG2 THR A 9 0.990 -17.193 -7.386 1.00 0.00 C ATOM 0 H THR A 9 4.893 -15.840 -6.420 1.00 0.00 H new ATOM 0 HA THR A 9 2.211 -14.676 -6.973 1.00 0.00 H new ATOM 0 HB THR A 9 3.085 -17.621 -7.238 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.749 -15.558 -9.092 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.772 -18.076 -7.986 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.806 -17.414 -6.335 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.347 -16.372 -7.702 1.00 0.00 H new ATOM 120 N ASN A 10 3.504 -15.558 -4.373 1.00 0.00 N ATOM 121 CA ASN A 10 3.312 -15.930 -2.924 1.00 0.00 C ATOM 122 C ASN A 10 2.301 -15.048 -2.197 1.00 0.00 C ATOM 123 O ASN A 10 1.853 -15.371 -1.114 1.00 0.00 O ATOM 124 CB ASN A 10 4.692 -15.805 -2.299 1.00 0.00 C ATOM 125 CG ASN A 10 4.696 -16.487 -0.922 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.736 -17.698 -0.841 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.638 -15.768 0.177 1.00 0.00 N ATOM 0 H ASN A 10 4.370 -15.063 -4.588 1.00 0.00 H new ATOM 0 HA ASN A 10 2.899 -16.935 -2.843 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.439 -16.265 -2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.962 -14.754 -2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.627 -16.228 1.087 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.604 -14.750 0.119 1.00 0.00 H new ATOM 134 N CYS A 11 1.916 -13.973 -2.783 1.00 0.00 N ATOM 135 CA CYS A 11 0.897 -13.090 -2.137 1.00 0.00 C ATOM 136 C CYS A 11 -0.274 -12.915 -3.058 1.00 0.00 C ATOM 137 O CYS A 11 -1.001 -11.942 -2.993 1.00 0.00 O ATOM 138 CB CYS A 11 1.594 -11.759 -1.852 1.00 0.00 C ATOM 139 SG CYS A 11 2.631 -11.909 -0.372 1.00 0.00 S ATOM 0 H CYS A 11 2.256 -13.651 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 11 0.513 -13.517 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.205 -11.468 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.852 -10.973 -1.709 1.00 0.00 H new ATOM 144 N GLY A 12 -0.468 -13.859 -3.916 1.00 0.00 N ATOM 145 CA GLY A 12 -1.605 -13.753 -4.841 1.00 0.00 C ATOM 146 C GLY A 12 -1.299 -12.698 -5.902 1.00 0.00 C ATOM 147 O GLY A 12 -2.184 -12.192 -6.564 1.00 0.00 O ATOM 0 H GLY A 12 0.108 -14.695 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.794 -14.717 -5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.509 -13.484 -4.294 1.00 0.00 H new ATOM 151 N LYS A 13 -0.050 -12.347 -6.051 1.00 0.00 N ATOM 152 CA LYS A 13 0.330 -11.309 -7.042 1.00 0.00 C ATOM 153 C LYS A 13 0.570 -11.923 -8.409 1.00 0.00 C ATOM 154 O LYS A 13 1.570 -11.699 -9.056 1.00 0.00 O ATOM 155 CB LYS A 13 1.586 -10.703 -6.471 1.00 0.00 C ATOM 156 CG LYS A 13 2.782 -11.635 -6.686 1.00 0.00 C ATOM 157 CD LYS A 13 3.900 -11.238 -5.739 1.00 0.00 C ATOM 158 CE LYS A 13 4.788 -12.447 -5.446 1.00 0.00 C ATOM 159 NZ LYS A 13 6.153 -12.005 -5.828 1.00 0.00 N ATOM 0 H LYS A 13 0.728 -12.741 -5.522 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.451 -10.564 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.779 -9.740 -6.944 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.453 -10.514 -5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.489 -12.670 -6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.125 -11.574 -7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.494 -10.438 -6.180 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.481 -10.850 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.741 -12.728 -4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.476 -13.318 -6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.701 -12.822 -6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.089 -11.295 -6.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.627 -11.587 -5.002 1.00 0.00 H new ATOM 173 N VAL A 14 -0.374 -12.675 -8.850 1.00 0.00 N ATOM 174 CA VAL A 14 -0.267 -13.302 -10.198 1.00 0.00 C ATOM 175 C VAL A 14 -0.326 -12.187 -11.252 1.00 0.00 C ATOM 176 O VAL A 14 -1.360 -11.582 -11.461 1.00 0.00 O ATOM 177 CB VAL A 14 -1.484 -14.237 -10.302 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.669 -14.706 -11.751 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.291 -15.464 -9.396 1.00 0.00 C ATOM 0 H VAL A 14 -1.229 -12.892 -8.339 1.00 0.00 H new ATOM 0 HA VAL A 14 0.659 -13.856 -10.352 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.369 -13.686 -9.983 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.533 -15.367 -11.812 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.827 -13.842 -12.396 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.778 -15.243 -12.076 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.159 -16.118 -9.479 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.397 -16.007 -9.704 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.179 -15.139 -8.362 1.00 0.00 H new ATOM 189 N GLY A 15 0.768 -11.903 -11.916 1.00 0.00 N ATOM 190 CA GLY A 15 0.739 -10.814 -12.946 1.00 0.00 C ATOM 191 C GLY A 15 1.377 -9.533 -12.383 1.00 0.00 C ATOM 192 O GLY A 15 1.826 -8.685 -13.129 1.00 0.00 O ATOM 0 H GLY A 15 1.667 -12.369 -11.794 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.276 -11.134 -13.839 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.290 -10.615 -13.246 1.00 0.00 H new ATOM 196 N LYS A 16 1.438 -9.382 -11.077 1.00 0.00 N ATOM 197 CA LYS A 16 2.067 -8.153 -10.502 1.00 0.00 C ATOM 198 C LYS A 16 3.218 -8.566 -9.552 1.00 0.00 C ATOM 199 O LYS A 16 3.930 -9.506 -9.849 1.00 0.00 O ATOM 200 CB LYS A 16 0.948 -7.416 -9.780 1.00 0.00 C ATOM 201 CG LYS A 16 -0.232 -7.171 -10.733 1.00 0.00 C ATOM 202 CD LYS A 16 -1.325 -6.376 -10.008 1.00 0.00 C ATOM 203 CE LYS A 16 -2.282 -7.344 -9.307 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.476 -6.523 -8.964 1.00 0.00 N ATOM 0 H LYS A 16 1.082 -10.051 -10.394 1.00 0.00 H new ATOM 0 HA LYS A 16 2.510 -7.504 -11.257 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.615 -7.998 -8.921 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.318 -6.465 -9.397 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.106 -6.624 -11.613 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.633 -8.122 -11.084 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.876 -5.701 -9.280 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.873 -5.758 -10.720 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.549 -8.176 -9.958 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.827 -7.772 -8.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.179 -7.118 -8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.192 -5.743 -8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.892 -6.135 -9.834 1.00 0.00 H new ATOM 218 N TYR A 17 3.439 -7.898 -8.427 1.00 0.00 N ATOM 219 CA TYR A 17 4.574 -8.327 -7.544 1.00 0.00 C ATOM 220 C TYR A 17 4.219 -8.103 -6.056 1.00 0.00 C ATOM 221 O TYR A 17 3.159 -7.589 -5.753 1.00 0.00 O ATOM 222 CB TYR A 17 5.760 -7.466 -7.956 1.00 0.00 C ATOM 223 CG TYR A 17 5.852 -7.381 -9.461 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.133 -6.422 -10.187 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.668 -8.285 -10.125 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.246 -6.385 -11.586 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.785 -8.252 -11.508 1.00 0.00 C ATOM 228 CZ TYR A 17 6.074 -7.300 -12.246 1.00 0.00 C ATOM 229 OH TYR A 17 6.186 -7.266 -13.621 1.00 0.00 O ATOM 0 H TYR A 17 2.897 -7.100 -8.097 1.00 0.00 H new ATOM 0 HA TYR A 17 4.795 -9.389 -7.654 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.655 -6.466 -7.535 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.681 -7.887 -7.552 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.496 -5.716 -9.674 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.218 -9.023 -9.560 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.694 -5.650 -12.153 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.424 -8.961 -12.013 1.00 0.00 H new ATOM 0 HH TYR A 17 6.802 -7.969 -13.917 1.00 0.00 H new ATOM 239 N CYS A 18 5.079 -8.483 -5.112 1.00 0.00 N ATOM 240 CA CYS A 18 4.723 -8.282 -3.672 1.00 0.00 C ATOM 241 C CYS A 18 5.917 -7.741 -2.886 1.00 0.00 C ATOM 242 O CYS A 18 7.045 -7.800 -3.328 1.00 0.00 O ATOM 243 CB CYS A 18 4.342 -9.679 -3.161 1.00 0.00 C ATOM 244 SG CYS A 18 2.808 -10.210 -3.953 1.00 0.00 S ATOM 0 H CYS A 18 5.988 -8.913 -5.284 1.00 0.00 H new ATOM 0 HA CYS A 18 3.916 -7.559 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.141 -10.388 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.218 -9.661 -2.078 1.00 0.00 H new ATOM 249 N CYS A 19 5.666 -7.210 -1.722 1.00 0.00 N ATOM 250 CA CYS A 19 6.765 -6.657 -0.892 1.00 0.00 C ATOM 251 C CYS A 19 6.681 -7.184 0.550 1.00 0.00 C ATOM 252 O CYS A 19 5.645 -7.090 1.198 1.00 0.00 O ATOM 253 CB CYS A 19 6.558 -5.143 -0.939 1.00 0.00 C ATOM 254 SG CYS A 19 4.798 -4.782 -0.774 1.00 0.00 S ATOM 0 H CYS A 19 4.736 -7.136 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 19 7.749 -6.948 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.117 -4.662 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.938 -4.741 -1.878 1.00 0.00 H new ATOM 353 N CYS A 26 3.473 -9.090 3.126 1.00 0.00 N ATOM 354 CA CYS A 26 2.799 -9.723 1.939 1.00 0.00 C ATOM 355 C CYS A 26 1.827 -8.713 1.314 1.00 0.00 C ATOM 356 O CYS A 26 0.636 -8.943 1.239 1.00 0.00 O ATOM 357 CB CYS A 26 2.037 -10.941 2.493 1.00 0.00 C ATOM 358 SG CYS A 26 1.275 -11.878 1.135 1.00 0.00 S ATOM 0 HA CYS A 26 3.507 -10.023 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.720 -11.583 3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.269 -10.611 3.192 1.00 0.00 H new ATOM 363 N VAL A 27 2.338 -7.590 0.869 1.00 0.00 N ATOM 364 CA VAL A 27 1.453 -6.553 0.251 1.00 0.00 C ATOM 365 C VAL A 27 1.830 -6.411 -1.217 1.00 0.00 C ATOM 366 O VAL A 27 2.963 -6.147 -1.545 1.00 0.00 O ATOM 367 CB VAL A 27 1.757 -5.264 1.010 1.00 0.00 C ATOM 368 CG1 VAL A 27 0.891 -4.136 0.456 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.450 -5.463 2.496 1.00 0.00 C ATOM 0 H VAL A 27 3.328 -7.347 0.907 1.00 0.00 H new ATOM 0 HA VAL A 27 0.394 -6.803 0.306 1.00 0.00 H new ATOM 0 HB VAL A 27 2.810 -5.008 0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.106 -3.214 0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.109 -3.996 -0.603 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.162 -4.392 0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.667 -4.543 3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.397 -5.717 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.067 -6.271 2.890 1.00 0.00 H new ATOM 379 N CYS A 28 0.907 -6.633 -2.110 1.00 0.00 N ATOM 380 CA CYS A 28 1.269 -6.575 -3.553 1.00 0.00 C ATOM 381 C CYS A 28 0.557 -5.462 -4.314 1.00 0.00 C ATOM 382 O CYS A 28 -0.453 -4.931 -3.894 1.00 0.00 O ATOM 383 CB CYS A 28 0.833 -7.941 -4.080 1.00 0.00 C ATOM 384 SG CYS A 28 1.377 -9.226 -2.933 1.00 0.00 S ATOM 0 H CYS A 28 -0.069 -6.849 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 28 2.329 -6.359 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.251 -7.972 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.259 -8.115 -5.068 1.00 0.00 H new ATOM 389 N TYR A 29 1.107 -5.119 -5.450 1.00 0.00 N ATOM 390 CA TYR A 29 0.528 -4.056 -6.301 1.00 0.00 C ATOM 391 C TYR A 29 0.827 -4.374 -7.760 1.00 0.00 C ATOM 392 O TYR A 29 1.506 -5.332 -8.052 1.00 0.00 O ATOM 393 CB TYR A 29 1.279 -2.799 -5.963 1.00 0.00 C ATOM 394 CG TYR A 29 1.026 -2.373 -4.562 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.720 -2.982 -3.531 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.138 -1.335 -4.308 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.527 -2.556 -2.222 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.067 -0.901 -3.002 1.00 0.00 C ATOM 399 CZ TYR A 29 0.629 -1.512 -1.949 1.00 0.00 C ATOM 400 OH TYR A 29 0.435 -1.087 -0.651 1.00 0.00 O ATOM 0 H TYR A 29 1.954 -5.546 -5.826 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.547 -3.966 -6.145 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.347 -2.962 -6.107 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.983 -2.002 -6.646 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.409 -3.786 -3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.392 -0.866 -5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.068 -3.028 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.759 -0.097 -2.800 1.00 0.00 H new ATOM 0 HH TYR A 29 0.937 -0.259 -0.499 1.00 0.00 H new ATOM 410 N ASP A 30 0.358 -3.572 -8.676 1.00 0.00 N ATOM 411 CA ASP A 30 0.659 -3.844 -10.105 1.00 0.00 C ATOM 412 C ASP A 30 2.045 -3.324 -10.501 1.00 0.00 C ATOM 413 O ASP A 30 2.797 -4.006 -11.171 1.00 0.00 O ATOM 414 CB ASP A 30 -0.454 -3.165 -10.892 1.00 0.00 C ATOM 415 CG ASP A 30 -0.205 -1.656 -10.992 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.070 -1.028 -9.955 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.154 -1.156 -12.103 1.00 0.00 O ATOM 0 H ASP A 30 -0.215 -2.748 -8.497 1.00 0.00 H new ATOM 0 HA ASP A 30 0.691 -4.914 -10.311 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.514 -3.596 -11.892 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.413 -3.349 -10.408 1.00 0.00 H new ATOM 422 N SER A 31 2.401 -2.140 -10.087 1.00 0.00 N ATOM 423 CA SER A 31 3.760 -1.613 -10.446 1.00 0.00 C ATOM 424 C SER A 31 4.779 -2.213 -9.479 1.00 0.00 C ATOM 425 O SER A 31 4.696 -1.959 -8.300 1.00 0.00 O ATOM 426 CB SER A 31 3.673 -0.102 -10.297 1.00 0.00 C ATOM 427 OG SER A 31 2.427 0.352 -10.808 1.00 0.00 O ATOM 0 H SER A 31 1.823 -1.517 -9.523 1.00 0.00 H new ATOM 0 HA SER A 31 4.068 -1.874 -11.458 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.772 0.177 -9.248 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.494 0.375 -10.833 1.00 0.00 H new ATOM 0 HG SER A 31 2.369 1.325 -10.711 1.00 0.00 H new ATOM 433 N LYS A 32 5.735 -3.010 -9.923 1.00 0.00 N ATOM 434 CA LYS A 32 6.706 -3.574 -8.931 1.00 0.00 C ATOM 435 C LYS A 32 7.225 -2.389 -8.100 1.00 0.00 C ATOM 436 O LYS A 32 7.433 -2.479 -6.904 1.00 0.00 O ATOM 437 CB LYS A 32 7.815 -4.290 -9.752 1.00 0.00 C ATOM 438 CG LYS A 32 8.822 -3.294 -10.344 1.00 0.00 C ATOM 439 CD LYS A 32 10.104 -4.053 -10.740 1.00 0.00 C ATOM 440 CE LYS A 32 9.838 -4.849 -12.033 1.00 0.00 C ATOM 441 NZ LYS A 32 10.266 -3.940 -13.132 1.00 0.00 N ATOM 0 H LYS A 32 5.878 -3.284 -10.895 1.00 0.00 H new ATOM 0 HA LYS A 32 6.279 -4.302 -8.242 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.340 -5.000 -9.112 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.357 -4.865 -10.557 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.394 -2.798 -11.215 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.054 -2.516 -9.617 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.925 -3.352 -10.892 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.405 -4.727 -9.938 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.403 -5.781 -12.047 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.785 -5.113 -12.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.117 -4.409 -14.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.706 -3.064 -13.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.274 -3.711 -13.020 1.00 0.00 H new ATOM 455 N ALA A 33 7.368 -1.248 -8.728 1.00 0.00 N ATOM 456 CA ALA A 33 7.780 -0.040 -7.996 1.00 0.00 C ATOM 457 C ALA A 33 6.755 0.252 -6.906 1.00 0.00 C ATOM 458 O ALA A 33 7.116 0.504 -5.789 1.00 0.00 O ATOM 459 CB ALA A 33 7.779 1.081 -9.034 1.00 0.00 C ATOM 0 H ALA A 33 7.212 -1.114 -9.727 1.00 0.00 H new ATOM 0 HA ALA A 33 8.756 -0.147 -7.523 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.077 2.016 -8.560 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.481 0.839 -9.832 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.778 1.189 -9.452 1.00 0.00 H new ATOM 465 N ILE A 34 5.468 0.207 -7.206 1.00 0.00 N ATOM 466 CA ILE A 34 4.477 0.472 -6.146 1.00 0.00 C ATOM 467 C ILE A 34 4.682 -0.509 -5.007 1.00 0.00 C ATOM 468 O ILE A 34 4.384 -0.244 -3.864 1.00 0.00 O ATOM 469 CB ILE A 34 3.154 0.306 -6.832 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.856 1.570 -7.635 1.00 0.00 C ATOM 471 CG2 ILE A 34 2.050 0.097 -5.797 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.370 1.606 -7.942 1.00 0.00 C ATOM 0 H ILE A 34 5.084 0.000 -8.128 1.00 0.00 H new ATOM 0 HA ILE A 34 4.557 1.462 -5.697 1.00 0.00 H new ATOM 0 HB ILE A 34 3.192 -0.561 -7.491 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.148 2.455 -7.070 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.434 1.577 -8.559 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.093 -0.023 -6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.264 -0.797 -5.212 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.004 0.962 -5.135 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.139 2.503 -8.516 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.097 0.724 -8.522 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.806 1.616 -7.009 1.00 0.00 H new ATOM 484 N CYS A 35 5.223 -1.628 -5.330 1.00 0.00 N ATOM 485 CA CYS A 35 5.506 -2.645 -4.275 1.00 0.00 C ATOM 486 C CYS A 35 6.470 -1.994 -3.293 1.00 0.00 C ATOM 487 O CYS A 35 6.116 -1.696 -2.183 1.00 0.00 O ATOM 488 CB CYS A 35 6.170 -3.840 -4.974 1.00 0.00 C ATOM 489 SG CYS A 35 6.870 -4.961 -3.735 1.00 0.00 S ATOM 0 H CYS A 35 5.488 -1.897 -6.278 1.00 0.00 H new ATOM 0 HA CYS A 35 4.613 -2.982 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.438 -4.369 -5.585 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.954 -3.491 -5.646 1.00 0.00 H new ATOM 494 N ASN A 36 7.673 -1.722 -3.704 1.00 0.00 N ATOM 495 CA ASN A 36 8.622 -1.035 -2.765 1.00 0.00 C ATOM 496 C ASN A 36 8.009 0.282 -2.229 1.00 0.00 C ATOM 497 O ASN A 36 7.970 0.530 -1.040 1.00 0.00 O ATOM 498 CB ASN A 36 9.869 -0.733 -3.615 1.00 0.00 C ATOM 499 CG ASN A 36 10.600 -2.042 -3.928 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.123 -2.683 -3.038 1.00 0.00 O ATOM 501 ND2 ASN A 36 10.659 -2.471 -5.160 1.00 0.00 N ATOM 0 H ASN A 36 8.044 -1.937 -4.630 1.00 0.00 H new ATOM 0 HA ASN A 36 8.850 -1.651 -1.895 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.580 -0.235 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.531 -0.053 -3.080 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.143 -3.343 -5.374 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.221 -1.934 -5.908 1.00 0.00 H new ATOM 508 N LYS A 37 7.579 1.129 -3.120 1.00 0.00 N ATOM 509 CA LYS A 37 7.005 2.467 -2.759 1.00 0.00 C ATOM 510 C LYS A 37 5.709 2.427 -1.921 1.00 0.00 C ATOM 511 O LYS A 37 5.722 2.655 -0.728 1.00 0.00 O ATOM 512 CB LYS A 37 6.723 3.115 -4.113 1.00 0.00 C ATOM 513 CG LYS A 37 6.499 4.623 -3.945 1.00 0.00 C ATOM 514 CD LYS A 37 5.101 4.888 -3.374 1.00 0.00 C ATOM 515 CE LYS A 37 4.580 6.237 -3.885 1.00 0.00 C ATOM 516 NZ LYS A 37 5.576 7.239 -3.411 1.00 0.00 N ATOM 0 H LYS A 37 7.600 0.947 -4.123 1.00 0.00 H new ATOM 0 HA LYS A 37 7.705 3.006 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.559 2.938 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.843 2.658 -4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.256 5.039 -3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.608 5.124 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.420 4.089 -3.668 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.137 4.890 -2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.500 6.243 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.586 6.451 -3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.134 8.180 -3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.903 6.980 -2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.387 7.258 -4.062 1.00 0.00 H new ATOM 530 N ASN A 38 4.582 2.204 -2.564 1.00 0.00 N ATOM 531 CA ASN A 38 3.277 2.219 -1.876 1.00 0.00 C ATOM 532 C ASN A 38 3.174 1.182 -0.790 1.00 0.00 C ATOM 533 O ASN A 38 2.421 1.333 0.153 1.00 0.00 O ATOM 534 CB ASN A 38 2.316 1.930 -2.991 1.00 0.00 C ATOM 535 CG ASN A 38 2.080 3.199 -3.803 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.356 4.081 -3.388 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.710 3.346 -4.927 1.00 0.00 N ATOM 0 H ASN A 38 4.527 2.008 -3.564 1.00 0.00 H new ATOM 0 HA ASN A 38 3.092 3.161 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.713 1.144 -3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.372 1.564 -2.586 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.598 4.205 -5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.317 2.603 -5.272 1.00 0.00 H new ATOM 544 N CYS A 39 3.900 0.126 -0.915 1.00 0.00 N ATOM 545 CA CYS A 39 3.808 -0.941 0.138 1.00 0.00 C ATOM 546 C CYS A 39 3.907 -0.338 1.542 1.00 0.00 C ATOM 547 O CYS A 39 3.288 -0.808 2.476 1.00 0.00 O ATOM 548 CB CYS A 39 4.985 -1.868 -0.087 1.00 0.00 C ATOM 549 SG CYS A 39 4.638 -2.916 -1.516 1.00 0.00 S ATOM 0 H CYS A 39 4.548 -0.060 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 39 2.853 -1.462 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.894 -1.290 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.157 -2.481 0.798 1.00 0.00 H new