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 100:sc= -1.28 USER MOD Single : A 9 THR OG1 : rot -14:sc= 0.11 USER MOD Single : A 10 ASN : amide:sc= -0.0424 X(o=-0.042,f=-0.042) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -2.61! (180deg=-3.25!) 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 99:sc= 0.0805 USER MOD Single : A 31 SER OG : rot 180:sc=0.000587 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.454) USER MOD Single : A 38 ASN : amide:sc= -6.37! K(o=-6.4!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.613 -5.865 -2.811 1.00 0.00 N ATOM 54 CA CYS A 5 10.435 -6.529 -3.470 1.00 0.00 C ATOM 55 C CYS A 5 10.883 -7.757 -4.258 1.00 0.00 C ATOM 56 O CYS A 5 12.007 -7.853 -4.709 1.00 0.00 O ATOM 57 CB CYS A 5 9.812 -5.487 -4.410 1.00 0.00 C ATOM 58 SG CYS A 5 8.178 -6.067 -4.945 1.00 0.00 S ATOM 0 HA CYS A 5 9.713 -6.868 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.722 -4.528 -3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.456 -5.329 -5.275 1.00 0.00 H new ATOM 63 N TYR A 6 9.991 -8.694 -4.429 1.00 0.00 N ATOM 64 CA TYR A 6 10.328 -9.931 -5.196 1.00 0.00 C ATOM 65 C TYR A 6 9.142 -10.279 -6.097 1.00 0.00 C ATOM 66 O TYR A 6 8.076 -9.700 -5.970 1.00 0.00 O ATOM 67 CB TYR A 6 10.646 -11.017 -4.141 1.00 0.00 C ATOM 68 CG TYR A 6 9.413 -11.500 -3.428 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.988 -10.865 -2.262 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.714 -12.603 -3.918 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.854 -11.325 -1.585 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.580 -13.070 -3.243 1.00 0.00 C ATOM 73 CZ TYR A 6 7.148 -12.427 -2.076 1.00 0.00 C ATOM 74 OH TYR A 6 6.031 -12.885 -1.409 1.00 0.00 O ATOM 0 H TYR A 6 9.037 -8.657 -4.069 1.00 0.00 H new ATOM 0 HA TYR A 6 11.190 -9.821 -5.853 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.135 -11.861 -4.628 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.351 -10.617 -3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.536 -10.016 -1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.048 -13.097 -4.819 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.524 -10.829 -0.684 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.039 -13.925 -3.621 1.00 0.00 H new ATOM 0 HH TYR A 6 5.224 -12.553 -1.855 1.00 0.00 H new ATOM 84 N GLU A 7 9.310 -11.171 -7.036 1.00 0.00 N ATOM 85 CA GLU A 7 8.174 -11.470 -7.954 1.00 0.00 C ATOM 86 C GLU A 7 7.802 -12.949 -7.922 1.00 0.00 C ATOM 87 O GLU A 7 8.613 -13.810 -7.638 1.00 0.00 O ATOM 88 CB GLU A 7 8.696 -11.066 -9.340 1.00 0.00 C ATOM 89 CG GLU A 7 9.614 -12.128 -9.927 1.00 0.00 C ATOM 90 CD GLU A 7 10.418 -11.526 -11.082 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.813 -10.378 -10.967 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.625 -12.224 -12.060 1.00 0.00 O ATOM 0 H GLU A 7 10.168 -11.697 -7.206 1.00 0.00 H new ATOM 0 HA GLU A 7 7.267 -10.935 -7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.854 -10.901 -10.012 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.234 -10.121 -9.265 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.288 -12.506 -9.159 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.027 -12.976 -10.281 1.00 0.00 H new ATOM 99 N GLY A 8 6.565 -13.237 -8.221 1.00 0.00 N ATOM 100 CA GLY A 8 6.100 -14.650 -8.224 1.00 0.00 C ATOM 101 C GLY A 8 4.593 -14.738 -7.939 1.00 0.00 C ATOM 102 O GLY A 8 3.782 -14.220 -8.681 1.00 0.00 O ATOM 0 H GLY A 8 5.853 -12.548 -8.465 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.318 -15.105 -9.190 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.649 -15.218 -7.473 1.00 0.00 H new ATOM 106 N THR A 9 4.213 -15.429 -6.889 1.00 0.00 N ATOM 107 CA THR A 9 2.766 -15.594 -6.580 1.00 0.00 C ATOM 108 C THR A 9 2.540 -15.862 -5.068 1.00 0.00 C ATOM 109 O THR A 9 1.532 -16.423 -4.686 1.00 0.00 O ATOM 110 CB THR A 9 2.410 -16.848 -7.365 1.00 0.00 C ATOM 111 OG1 THR A 9 2.632 -16.618 -8.749 1.00 0.00 O ATOM 112 CG2 THR A 9 0.943 -17.245 -7.138 1.00 0.00 C ATOM 0 H THR A 9 4.849 -15.885 -6.234 1.00 0.00 H new ATOM 0 HA THR A 9 2.176 -14.712 -6.830 1.00 0.00 H new ATOM 0 HB THR A 9 3.043 -17.664 -7.017 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.738 -15.657 -8.908 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.717 -18.144 -7.711 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.778 -17.439 -6.078 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.292 -16.434 -7.464 1.00 0.00 H new ATOM 120 N ASN A 10 3.479 -15.525 -4.208 1.00 0.00 N ATOM 121 CA ASN A 10 3.298 -15.845 -2.745 1.00 0.00 C ATOM 122 C ASN A 10 2.308 -14.927 -2.034 1.00 0.00 C ATOM 123 O ASN A 10 1.895 -15.194 -0.922 1.00 0.00 O ATOM 124 CB ASN A 10 4.689 -15.716 -2.143 1.00 0.00 C ATOM 125 CG ASN A 10 4.683 -16.276 -0.712 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.681 -17.477 -0.527 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.658 -15.463 0.321 1.00 0.00 N ATOM 0 H ASN A 10 4.349 -15.050 -4.448 1.00 0.00 H new ATOM 0 HA ASN A 10 2.871 -16.841 -2.625 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.412 -16.257 -2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.997 -14.671 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.637 -15.842 1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.659 -14.453 0.176 1.00 0.00 H new ATOM 134 N CYS A 11 1.904 -13.883 -2.662 1.00 0.00 N ATOM 135 CA CYS A 11 0.905 -12.970 -2.028 1.00 0.00 C ATOM 136 C CYS A 11 -0.290 -12.822 -2.925 1.00 0.00 C ATOM 137 O CYS A 11 -1.007 -11.840 -2.877 1.00 0.00 O ATOM 138 CB CYS A 11 1.617 -11.634 -1.813 1.00 0.00 C ATOM 139 SG CYS A 11 2.685 -11.738 -0.352 1.00 0.00 S ATOM 0 H CYS A 11 2.215 -13.607 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 11 0.540 -13.360 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.210 -11.382 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.884 -10.837 -1.684 1.00 0.00 H new ATOM 144 N GLY A 12 -0.513 -13.794 -3.743 1.00 0.00 N ATOM 145 CA GLY A 12 -1.673 -13.708 -4.643 1.00 0.00 C ATOM 146 C GLY A 12 -1.388 -12.676 -5.732 1.00 0.00 C ATOM 147 O GLY A 12 -2.285 -12.172 -6.379 1.00 0.00 O ATOM 0 H GLY A 12 0.053 -14.638 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.874 -14.681 -5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.564 -13.426 -4.082 1.00 0.00 H new ATOM 151 N LYS A 13 -0.140 -12.341 -5.916 1.00 0.00 N ATOM 152 CA LYS A 13 0.231 -11.325 -6.933 1.00 0.00 C ATOM 153 C LYS A 13 0.456 -11.966 -8.290 1.00 0.00 C ATOM 154 O LYS A 13 1.445 -11.749 -8.956 1.00 0.00 O ATOM 155 CB LYS A 13 1.498 -10.713 -6.388 1.00 0.00 C ATOM 156 CG LYS A 13 2.682 -11.658 -6.600 1.00 0.00 C ATOM 157 CD LYS A 13 3.829 -11.263 -5.685 1.00 0.00 C ATOM 158 CE LYS A 13 5.145 -11.712 -6.309 1.00 0.00 C ATOM 159 NZ LYS A 13 6.139 -11.649 -5.208 1.00 0.00 N ATOM 0 H LYS A 13 0.645 -12.735 -5.397 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.551 -10.582 -7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.691 -9.761 -6.883 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.379 -10.502 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.380 -12.685 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.006 -11.622 -7.640 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.834 -10.184 -5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.702 -11.722 -4.704 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.066 -12.722 -6.711 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.431 -11.062 -7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.980 -12.203 -5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.413 -10.659 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.721 -12.041 -4.340 1.00 0.00 H new ATOM 173 N VAL A 14 -0.488 -12.735 -8.702 1.00 0.00 N ATOM 174 CA VAL A 14 -0.392 -13.391 -10.037 1.00 0.00 C ATOM 175 C VAL A 14 -0.465 -12.306 -11.118 1.00 0.00 C ATOM 176 O VAL A 14 -1.499 -11.703 -11.327 1.00 0.00 O ATOM 177 CB VAL A 14 -1.606 -14.333 -10.102 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.821 -14.821 -11.542 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.382 -15.545 -9.188 1.00 0.00 C ATOM 0 H VAL A 14 -1.335 -12.947 -8.175 1.00 0.00 H new ATOM 0 HA VAL A 14 0.536 -13.942 -10.190 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.487 -13.784 -9.770 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.683 -15.487 -11.576 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.998 -13.965 -12.194 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.935 -15.357 -11.881 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.247 -16.206 -9.241 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.492 -16.085 -9.512 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.247 -15.206 -8.161 1.00 0.00 H new ATOM 189 N GLY A 15 0.620 -12.043 -11.806 1.00 0.00 N ATOM 190 CA GLY A 15 0.580 -10.983 -12.866 1.00 0.00 C ATOM 191 C GLY A 15 1.232 -9.689 -12.351 1.00 0.00 C ATOM 192 O GLY A 15 1.656 -8.859 -13.131 1.00 0.00 O ATOM 0 H GLY A 15 1.520 -12.508 -11.684 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.101 -11.331 -13.758 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.452 -10.788 -13.156 1.00 0.00 H new ATOM 196 N LYS A 16 1.332 -9.506 -11.053 1.00 0.00 N ATOM 197 CA LYS A 16 1.973 -8.260 -10.529 1.00 0.00 C ATOM 198 C LYS A 16 3.145 -8.645 -9.596 1.00 0.00 C ATOM 199 O LYS A 16 3.845 -9.599 -9.875 1.00 0.00 O ATOM 200 CB LYS A 16 0.870 -7.504 -9.802 1.00 0.00 C ATOM 201 CG LYS A 16 -0.335 -7.291 -10.734 1.00 0.00 C ATOM 202 CD LYS A 16 -1.408 -6.453 -10.022 1.00 0.00 C ATOM 203 CE LYS A 16 -2.668 -7.297 -9.802 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.755 -6.557 -10.504 1.00 0.00 N ATOM 0 H LYS A 16 1.001 -10.159 -10.343 1.00 0.00 H new ATOM 0 HA LYS A 16 2.397 -7.632 -11.313 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.560 -8.061 -8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.246 -6.541 -9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.015 -6.788 -11.646 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.751 -8.254 -11.030 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.027 -6.096 -9.065 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.649 -5.573 -10.618 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.547 -8.301 -10.209 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.888 -7.408 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.651 -7.074 -10.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.852 -5.608 -10.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.521 -6.472 -11.514 1.00 0.00 H new ATOM 218 N TYR A 17 3.398 -7.940 -8.501 1.00 0.00 N ATOM 219 CA TYR A 17 4.552 -8.347 -7.633 1.00 0.00 C ATOM 220 C TYR A 17 4.226 -8.091 -6.144 1.00 0.00 C ATOM 221 O TYR A 17 3.158 -7.598 -5.830 1.00 0.00 O ATOM 222 CB TYR A 17 5.732 -7.504 -8.094 1.00 0.00 C ATOM 223 CG TYR A 17 5.808 -7.490 -9.602 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.094 -6.558 -10.364 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.610 -8.432 -10.230 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.195 -6.582 -11.762 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.716 -8.462 -11.615 1.00 0.00 C ATOM 228 CZ TYR A 17 6.009 -7.536 -12.389 1.00 0.00 C ATOM 229 OH TYR A 17 6.109 -7.563 -13.765 1.00 0.00 O ATOM 0 H TYR A 17 2.869 -7.127 -8.185 1.00 0.00 H new ATOM 0 HA TYR A 17 4.772 -9.411 -7.721 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.629 -6.486 -7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.658 -7.904 -7.680 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.469 -5.824 -9.877 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.157 -9.149 -9.636 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.646 -5.866 -12.356 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.344 -9.199 -12.093 1.00 0.00 H new ATOM 0 HH TYR A 17 6.715 -8.285 -14.035 1.00 0.00 H new ATOM 239 N CYS A 18 5.112 -8.434 -5.212 1.00 0.00 N ATOM 240 CA CYS A 18 4.778 -8.220 -3.771 1.00 0.00 C ATOM 241 C CYS A 18 5.975 -7.655 -3.010 1.00 0.00 C ATOM 242 O CYS A 18 7.096 -7.695 -3.472 1.00 0.00 O ATOM 243 CB CYS A 18 4.421 -9.621 -3.247 1.00 0.00 C ATOM 244 SG CYS A 18 2.870 -10.164 -3.996 1.00 0.00 S ATOM 0 H CYS A 18 6.028 -8.843 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 18 3.967 -7.504 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.219 -10.325 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.326 -9.602 -2.161 1.00 0.00 H new ATOM 249 N CYS A 19 5.736 -7.122 -1.844 1.00 0.00 N ATOM 250 CA CYS A 19 6.841 -6.543 -1.042 1.00 0.00 C ATOM 251 C CYS A 19 6.790 -7.034 0.415 1.00 0.00 C ATOM 252 O CYS A 19 5.791 -6.872 1.107 1.00 0.00 O ATOM 253 CB CYS A 19 6.628 -5.030 -1.124 1.00 0.00 C ATOM 254 SG CYS A 19 4.869 -4.667 -0.944 1.00 0.00 S ATOM 0 H CYS A 19 4.814 -7.064 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 19 7.820 -6.841 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.197 -4.528 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.994 -4.650 -2.078 1.00 0.00 H new ATOM 353 N CYS A 26 3.629 -8.968 3.115 1.00 0.00 N ATOM 354 CA CYS A 26 2.912 -9.576 1.938 1.00 0.00 C ATOM 355 C CYS A 26 1.960 -8.547 1.313 1.00 0.00 C ATOM 356 O CYS A 26 0.761 -8.745 1.269 1.00 0.00 O ATOM 357 CB CYS A 26 2.119 -10.764 2.514 1.00 0.00 C ATOM 358 SG CYS A 26 1.351 -11.720 1.174 1.00 0.00 S ATOM 0 HA CYS A 26 3.602 -9.893 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.783 -11.406 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.351 -10.400 3.197 1.00 0.00 H new ATOM 363 N VAL A 27 2.487 -7.448 0.828 1.00 0.00 N ATOM 364 CA VAL A 27 1.604 -6.409 0.206 1.00 0.00 C ATOM 365 C VAL A 27 1.944 -6.307 -1.276 1.00 0.00 C ATOM 366 O VAL A 27 3.066 -6.049 -1.640 1.00 0.00 O ATOM 367 CB VAL A 27 1.946 -5.110 0.929 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.067 -3.988 0.381 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.689 -5.276 2.428 1.00 0.00 C ATOM 0 H VAL A 27 3.482 -7.226 0.835 1.00 0.00 H new ATOM 0 HA VAL A 27 0.542 -6.640 0.292 1.00 0.00 H new ATOM 0 HB VAL A 27 2.996 -4.866 0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.306 -3.056 0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.249 -3.872 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.018 -4.234 0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.934 -4.348 2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.639 -5.517 2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.311 -6.082 2.817 1.00 0.00 H new ATOM 379 N CYS A 28 0.998 -6.552 -2.140 1.00 0.00 N ATOM 380 CA CYS A 28 1.323 -6.531 -3.595 1.00 0.00 C ATOM 381 C CYS A 28 0.591 -5.436 -4.362 1.00 0.00 C ATOM 382 O CYS A 28 -0.409 -4.897 -3.930 1.00 0.00 O ATOM 383 CB CYS A 28 0.874 -7.909 -4.083 1.00 0.00 C ATOM 384 SG CYS A 28 1.466 -9.177 -2.941 1.00 0.00 S ATOM 0 H CYS A 28 0.028 -6.763 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 28 2.380 -6.321 -3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.213 -7.946 -4.151 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.263 -8.096 -5.084 1.00 0.00 H new ATOM 389 N TYR A 29 1.109 -5.120 -5.521 1.00 0.00 N ATOM 390 CA TYR A 29 0.506 -4.078 -6.383 1.00 0.00 C ATOM 391 C TYR A 29 0.763 -4.430 -7.840 1.00 0.00 C ATOM 392 O TYR A 29 1.434 -5.395 -8.130 1.00 0.00 O ATOM 393 CB TYR A 29 1.266 -2.813 -6.095 1.00 0.00 C ATOM 394 CG TYR A 29 1.043 -2.350 -4.701 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.758 -2.932 -3.669 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.161 -1.304 -4.456 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.591 -2.474 -2.368 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.018 -0.838 -3.158 1.00 0.00 C ATOM 399 CZ TYR A 29 0.700 -1.421 -2.104 1.00 0.00 C ATOM 400 OH TYR A 29 0.531 -0.963 -0.814 1.00 0.00 O ATOM 0 H TYR A 29 1.946 -5.556 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.565 -3.985 -6.201 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.331 -2.982 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.956 -2.034 -6.792 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.444 -3.740 -3.874 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.384 -0.854 -5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.146 -2.927 -1.560 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.707 -0.030 -2.962 1.00 0.00 H new ATOM 0 HH TYR A 29 1.066 -0.153 -0.682 1.00 0.00 H new ATOM 410 N ASP A 30 0.270 -3.649 -8.762 1.00 0.00 N ATOM 411 CA ASP A 30 0.529 -3.954 -10.192 1.00 0.00 C ATOM 412 C ASP A 30 1.901 -3.438 -10.642 1.00 0.00 C ATOM 413 O ASP A 30 2.637 -4.133 -11.314 1.00 0.00 O ATOM 414 CB ASP A 30 -0.609 -3.299 -10.964 1.00 0.00 C ATOM 415 CG ASP A 30 -0.364 -1.794 -11.122 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.176 -1.136 -10.112 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.366 -1.329 -12.249 1.00 0.00 O ATOM 0 H ASP A 30 -0.297 -2.819 -8.586 1.00 0.00 H new ATOM 0 HA ASP A 30 0.559 -5.029 -10.372 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.702 -3.762 -11.946 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.552 -3.466 -10.443 1.00 0.00 H new ATOM 422 N SER A 31 2.261 -2.241 -10.271 1.00 0.00 N ATOM 423 CA SER A 31 3.606 -1.718 -10.682 1.00 0.00 C ATOM 424 C SER A 31 4.655 -2.290 -9.730 1.00 0.00 C ATOM 425 O SER A 31 4.605 -2.004 -8.557 1.00 0.00 O ATOM 426 CB SER A 31 3.518 -0.204 -10.570 1.00 0.00 C ATOM 427 OG SER A 31 2.254 0.231 -11.056 1.00 0.00 O ATOM 0 H SER A 31 1.695 -1.605 -9.709 1.00 0.00 H new ATOM 0 HA SER A 31 3.886 -2.003 -11.696 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.647 0.103 -9.532 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.320 0.262 -11.142 1.00 0.00 H new ATOM 0 HG SER A 31 2.194 1.206 -10.984 1.00 0.00 H new ATOM 433 N LYS A 32 5.599 -3.096 -10.181 1.00 0.00 N ATOM 434 CA LYS A 32 6.600 -3.631 -9.202 1.00 0.00 C ATOM 435 C LYS A 32 7.138 -2.423 -8.415 1.00 0.00 C ATOM 436 O LYS A 32 7.377 -2.482 -7.223 1.00 0.00 O ATOM 437 CB LYS A 32 7.689 -4.364 -10.037 1.00 0.00 C ATOM 438 CG LYS A 32 8.674 -3.380 -10.683 1.00 0.00 C ATOM 439 CD LYS A 32 9.947 -4.143 -11.095 1.00 0.00 C ATOM 440 CE LYS A 32 9.665 -4.924 -12.393 1.00 0.00 C ATOM 441 NZ LYS A 32 10.089 -4.005 -13.487 1.00 0.00 N ATOM 0 H LYS A 32 5.715 -3.395 -11.149 1.00 0.00 H new ATOM 0 HA LYS A 32 6.195 -4.343 -8.482 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.235 -5.055 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.210 -4.961 -10.813 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.219 -2.909 -11.554 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.923 -2.582 -9.983 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.771 -3.446 -11.246 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.249 -4.827 -10.302 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.225 -5.859 -12.422 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.609 -5.181 -12.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.929 -4.463 -14.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.535 -3.126 -13.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.100 -3.783 -13.382 1.00 0.00 H new ATOM 455 N ALA A 33 7.258 -1.298 -9.078 1.00 0.00 N ATOM 456 CA ALA A 33 7.683 -0.071 -8.388 1.00 0.00 C ATOM 457 C ALA A 33 6.689 0.242 -7.276 1.00 0.00 C ATOM 458 O ALA A 33 7.080 0.524 -6.177 1.00 0.00 O ATOM 459 CB ALA A 33 7.644 1.025 -9.453 1.00 0.00 C ATOM 0 H ALA A 33 7.075 -1.191 -10.076 1.00 0.00 H new ATOM 0 HA ALA A 33 8.673 -0.161 -7.941 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.950 1.973 -9.011 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.324 0.767 -10.265 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.631 1.117 -9.844 1.00 0.00 H new ATOM 465 N ILE A 34 5.394 0.184 -7.540 1.00 0.00 N ATOM 466 CA ILE A 34 4.428 0.469 -6.461 1.00 0.00 C ATOM 467 C ILE A 34 4.667 -0.483 -5.305 1.00 0.00 C ATOM 468 O ILE A 34 4.398 -0.192 -4.162 1.00 0.00 O ATOM 469 CB ILE A 34 3.089 0.283 -7.109 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.769 1.526 -7.936 1.00 0.00 C ATOM 471 CG2 ILE A 34 2.013 0.097 -6.044 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.275 1.551 -8.206 1.00 0.00 C ATOM 0 H ILE A 34 4.987 -0.046 -8.447 1.00 0.00 H new ATOM 0 HA ILE A 34 4.514 1.469 -6.037 1.00 0.00 H new ATOM 0 HB ILE A 34 3.113 -0.601 -7.747 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.073 2.426 -7.401 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.324 1.510 -8.874 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.044 -0.037 -6.525 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.244 -0.782 -5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.980 0.977 -5.402 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.027 2.433 -8.796 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.990 0.654 -8.756 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.735 1.584 -7.260 1.00 0.00 H new ATOM 484 N CYS A 35 5.206 -1.608 -5.612 1.00 0.00 N ATOM 485 CA CYS A 35 5.519 -2.595 -4.534 1.00 0.00 C ATOM 486 C CYS A 35 6.499 -1.911 -3.593 1.00 0.00 C ATOM 487 O CYS A 35 6.177 -1.612 -2.473 1.00 0.00 O ATOM 488 CB CYS A 35 6.181 -3.805 -5.209 1.00 0.00 C ATOM 489 SG CYS A 35 6.856 -4.909 -3.941 1.00 0.00 S ATOM 0 H CYS A 35 5.449 -1.902 -6.558 1.00 0.00 H new ATOM 0 HA CYS A 35 4.638 -2.923 -3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.452 -4.338 -5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.975 -3.473 -5.877 1.00 0.00 H new ATOM 494 N ASN A 36 7.679 -1.612 -4.051 1.00 0.00 N ATOM 495 CA ASN A 36 8.644 -0.890 -3.153 1.00 0.00 C ATOM 496 C ASN A 36 8.019 0.427 -2.627 1.00 0.00 C ATOM 497 O ASN A 36 7.992 0.691 -1.442 1.00 0.00 O ATOM 498 CB ASN A 36 9.871 -0.588 -4.040 1.00 0.00 C ATOM 499 CG ASN A 36 10.874 0.265 -3.254 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.490 -0.211 -2.322 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.065 1.512 -3.592 1.00 0.00 N ATOM 0 H ASN A 36 8.021 -1.827 -4.988 1.00 0.00 H new ATOM 0 HA ASN A 36 8.907 -1.484 -2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.340 -1.519 -4.359 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.560 -0.063 -4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.731 2.085 -3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.548 1.913 -4.375 1.00 0.00 H new ATOM 508 N LYS A 37 7.566 1.256 -3.525 1.00 0.00 N ATOM 509 CA LYS A 37 6.980 2.592 -3.174 1.00 0.00 C ATOM 510 C LYS A 37 5.700 2.547 -2.312 1.00 0.00 C ATOM 511 O LYS A 37 5.729 2.805 -1.125 1.00 0.00 O ATOM 512 CB LYS A 37 6.661 3.213 -4.533 1.00 0.00 C ATOM 513 CG LYS A 37 6.401 4.719 -4.384 1.00 0.00 C ATOM 514 CD LYS A 37 5.005 4.955 -3.796 1.00 0.00 C ATOM 515 CE LYS A 37 4.437 6.279 -4.326 1.00 0.00 C ATOM 516 NZ LYS A 37 5.401 7.321 -3.873 1.00 0.00 N ATOM 0 H LYS A 37 7.576 1.060 -4.526 1.00 0.00 H new ATOM 0 HA LYS A 37 7.685 3.151 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.491 3.047 -5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.786 2.727 -4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.157 5.165 -3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.483 5.208 -5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.343 4.131 -4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.058 4.981 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.352 6.265 -5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.439 6.466 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.928 8.247 -3.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.741 7.088 -2.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.208 7.356 -4.529 1.00 0.00 H new ATOM 530 N ASN A 38 4.566 2.287 -2.927 1.00 0.00 N ATOM 531 CA ASN A 38 3.274 2.294 -2.215 1.00 0.00 C ATOM 532 C ASN A 38 3.212 1.285 -1.099 1.00 0.00 C ATOM 533 O ASN A 38 2.476 1.449 -0.145 1.00 0.00 O ATOM 534 CB ASN A 38 2.299 1.956 -3.303 1.00 0.00 C ATOM 535 CG ASN A 38 2.020 3.196 -4.144 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.283 4.072 -3.739 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.628 3.326 -5.283 1.00 0.00 N ATOM 0 H ASN A 38 4.497 2.066 -3.920 1.00 0.00 H new ATOM 0 HA ASN A 38 3.079 3.246 -1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.701 1.161 -3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.371 1.582 -2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.488 4.167 -5.843 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.246 2.587 -5.618 1.00 0.00 H new ATOM 544 N CYS A 39 3.953 0.238 -1.212 1.00 0.00 N ATOM 545 CA CYS A 39 3.899 -0.802 -0.127 1.00 0.00 C ATOM 546 C CYS A 39 4.029 -0.164 1.261 1.00 0.00 C ATOM 547 O CYS A 39 3.507 -0.667 2.235 1.00 0.00 O ATOM 548 CB CYS A 39 5.076 -1.729 -0.358 1.00 0.00 C ATOM 549 SG CYS A 39 4.695 -2.825 -1.743 1.00 0.00 S ATOM 0 H CYS A 39 4.588 0.042 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 39 2.946 -1.329 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.975 -1.151 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.278 -2.313 0.540 1.00 0.00 H new