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 -41:sc= -0.798 USER MOD Single : A 9 THR OG1 : rot -14:sc= 0.328 USER MOD Single : A 10 ASN : amide:sc= -0.0192 X(o=-0.019,f=-0.019) USER MOD Single : A 13 LYS NZ :NH3+ -102:sc= -3.99! (180deg=-9.54!) 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 90:sc= 0.0268 USER MOD Single : A 31 SER OG : rot -20:sc= 0.951 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=-0.3) USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.348) USER MOD Single : A 38 ASN : amide:sc= -6.62! K(o=-6.6!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.564 -5.781 -2.499 1.00 0.00 N ATOM 54 CA CYS A 5 10.447 -6.372 -3.316 1.00 0.00 C ATOM 55 C CYS A 5 10.910 -7.642 -4.027 1.00 0.00 C ATOM 56 O CYS A 5 12.059 -7.790 -4.392 1.00 0.00 O ATOM 57 CB CYS A 5 10.042 -5.303 -4.339 1.00 0.00 C ATOM 58 SG CYS A 5 8.443 -5.748 -5.076 1.00 0.00 S ATOM 0 HA CYS A 5 9.606 -6.650 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.973 -4.329 -3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.802 -5.220 -5.116 1.00 0.00 H new ATOM 63 N TYR A 6 10.000 -8.555 -4.223 1.00 0.00 N ATOM 64 CA TYR A 6 10.337 -9.834 -4.916 1.00 0.00 C ATOM 65 C TYR A 6 9.238 -10.144 -5.930 1.00 0.00 C ATOM 66 O TYR A 6 8.185 -9.533 -5.906 1.00 0.00 O ATOM 67 CB TYR A 6 10.434 -10.904 -3.807 1.00 0.00 C ATOM 68 CG TYR A 6 9.079 -11.262 -3.250 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.304 -12.233 -3.883 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.615 -10.642 -2.089 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.057 -12.587 -3.358 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.366 -10.991 -1.560 1.00 0.00 C ATOM 73 CZ TYR A 6 6.586 -11.964 -2.197 1.00 0.00 C ATOM 74 OH TYR A 6 5.356 -12.312 -1.676 1.00 0.00 O ATOM 0 H TYR A 6 9.027 -8.470 -3.930 1.00 0.00 H new ATOM 0 HA TYR A 6 11.276 -9.792 -5.468 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.910 -11.799 -4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.071 -10.536 -3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.667 -12.712 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.219 -9.893 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.458 -13.340 -3.848 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.005 -10.511 -0.663 1.00 0.00 H new ATOM 0 HH TYR A 6 4.712 -12.425 -2.406 1.00 0.00 H new ATOM 84 N GLU A 7 9.464 -11.054 -6.837 1.00 0.00 N ATOM 85 CA GLU A 7 8.411 -11.334 -7.851 1.00 0.00 C ATOM 86 C GLU A 7 8.006 -12.805 -7.815 1.00 0.00 C ATOM 87 O GLU A 7 8.790 -13.678 -7.498 1.00 0.00 O ATOM 88 CB GLU A 7 9.063 -10.976 -9.191 1.00 0.00 C ATOM 89 CG GLU A 7 9.990 -12.079 -9.677 1.00 0.00 C ATOM 90 CD GLU A 7 10.909 -11.532 -10.769 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.403 -10.896 -11.678 1.00 0.00 O ATOM 92 OE2 GLU A 7 12.104 -11.758 -10.677 1.00 0.00 O ATOM 0 H GLU A 7 10.317 -11.607 -6.920 1.00 0.00 H new ATOM 0 HA GLU A 7 7.499 -10.764 -7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.288 -10.797 -9.936 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.625 -10.048 -9.086 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.583 -12.462 -8.846 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.406 -12.914 -10.064 1.00 0.00 H new ATOM 99 N GLY A 8 6.777 -13.069 -8.148 1.00 0.00 N ATOM 100 CA GLY A 8 6.283 -14.472 -8.150 1.00 0.00 C ATOM 101 C GLY A 8 4.767 -14.532 -7.907 1.00 0.00 C ATOM 102 O GLY A 8 3.989 -13.958 -8.644 1.00 0.00 O ATOM 0 H GLY A 8 6.088 -12.369 -8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.519 -14.941 -9.105 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.800 -15.043 -7.378 1.00 0.00 H new ATOM 106 N THR A 9 4.343 -15.263 -6.903 1.00 0.00 N ATOM 107 CA THR A 9 2.886 -15.409 -6.634 1.00 0.00 C ATOM 108 C THR A 9 2.633 -15.756 -5.146 1.00 0.00 C ATOM 109 O THR A 9 1.654 -16.398 -4.817 1.00 0.00 O ATOM 110 CB THR A 9 2.515 -16.607 -7.495 1.00 0.00 C ATOM 111 OG1 THR A 9 2.762 -16.303 -8.860 1.00 0.00 O ATOM 112 CG2 THR A 9 1.037 -16.981 -7.310 1.00 0.00 C ATOM 0 H THR A 9 4.952 -15.766 -6.257 1.00 0.00 H new ATOM 0 HA THR A 9 2.319 -14.503 -6.846 1.00 0.00 H new ATOM 0 HB THR A 9 3.125 -17.456 -7.187 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.902 -15.338 -8.960 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.798 -17.840 -7.937 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.853 -17.231 -6.265 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.410 -16.137 -7.597 1.00 0.00 H new ATOM 120 N ASN A 10 3.525 -15.398 -4.248 1.00 0.00 N ATOM 121 CA ASN A 10 3.329 -15.790 -2.805 1.00 0.00 C ATOM 122 C ASN A 10 2.244 -14.984 -2.097 1.00 0.00 C ATOM 123 O ASN A 10 1.856 -15.291 -0.986 1.00 0.00 O ATOM 124 CB ASN A 10 4.687 -15.565 -2.156 1.00 0.00 C ATOM 125 CG ASN A 10 4.708 -16.223 -0.767 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.826 -17.428 -0.666 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.580 -15.494 0.317 1.00 0.00 N ATOM 0 H ASN A 10 4.369 -14.860 -4.444 1.00 0.00 H new ATOM 0 HA ASN A 10 2.986 -16.822 -2.732 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.475 -15.986 -2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.887 -14.497 -2.067 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.580 -15.940 1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.480 -14.482 0.242 1.00 0.00 H new ATOM 134 N CYS A 11 1.733 -13.991 -2.731 1.00 0.00 N ATOM 135 CA CYS A 11 0.640 -13.183 -2.113 1.00 0.00 C ATOM 136 C CYS A 11 -0.522 -13.090 -3.060 1.00 0.00 C ATOM 137 O CYS A 11 -1.290 -12.146 -3.039 1.00 0.00 O ATOM 138 CB CYS A 11 1.240 -11.807 -1.832 1.00 0.00 C ATOM 139 SG CYS A 11 2.260 -11.872 -0.335 1.00 0.00 S ATOM 0 H CYS A 11 2.019 -13.689 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 11 0.265 -13.633 -1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.844 -11.484 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.444 -11.072 -1.709 1.00 0.00 H new ATOM 144 N GLY A 12 -0.657 -14.063 -3.898 1.00 0.00 N ATOM 145 CA GLY A 12 -1.779 -14.020 -4.853 1.00 0.00 C ATOM 146 C GLY A 12 -1.487 -12.954 -5.911 1.00 0.00 C ATOM 147 O GLY A 12 -2.360 -12.511 -6.630 1.00 0.00 O ATOM 0 H GLY A 12 -0.047 -14.878 -3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.910 -14.994 -5.325 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.709 -13.790 -4.333 1.00 0.00 H new ATOM 151 N LYS A 13 -0.257 -12.526 -5.976 1.00 0.00 N ATOM 152 CA LYS A 13 0.146 -11.474 -6.936 1.00 0.00 C ATOM 153 C LYS A 13 0.535 -12.070 -8.275 1.00 0.00 C ATOM 154 O LYS A 13 1.584 -11.801 -8.823 1.00 0.00 O ATOM 155 CB LYS A 13 1.326 -10.822 -6.266 1.00 0.00 C ATOM 156 CG LYS A 13 2.495 -11.813 -6.155 1.00 0.00 C ATOM 157 CD LYS A 13 3.749 -11.080 -5.711 1.00 0.00 C ATOM 158 CE LYS A 13 4.907 -11.391 -6.666 1.00 0.00 C ATOM 159 NZ LYS A 13 4.358 -11.210 -8.044 1.00 0.00 N ATOM 0 H LYS A 13 0.500 -12.873 -5.387 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.658 -10.772 -7.157 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.637 -9.946 -6.835 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.041 -10.473 -5.273 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.250 -12.600 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.666 -12.297 -7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.564 -10.006 -5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.014 -11.378 -4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.750 -10.722 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.271 -12.408 -6.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.150 -12.140 -8.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.484 -10.648 -7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.057 -10.716 -8.634 1.00 0.00 H new ATOM 173 N VAL A 14 -0.331 -12.857 -8.802 1.00 0.00 N ATOM 174 CA VAL A 14 -0.071 -13.480 -10.133 1.00 0.00 C ATOM 175 C VAL A 14 -0.076 -12.379 -11.204 1.00 0.00 C ATOM 176 O VAL A 14 -1.110 -11.822 -11.518 1.00 0.00 O ATOM 177 CB VAL A 14 -1.231 -14.468 -10.341 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.261 -14.957 -11.796 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.065 -15.678 -9.409 1.00 0.00 C ATOM 0 H VAL A 14 -1.223 -13.108 -8.375 1.00 0.00 H new ATOM 0 HA VAL A 14 0.891 -13.988 -10.194 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.165 -13.954 -10.113 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.087 -15.656 -11.928 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.395 -14.106 -12.463 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.322 -15.457 -12.031 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.891 -16.372 -9.563 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.123 -16.180 -9.629 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.063 -15.341 -8.372 1.00 0.00 H new ATOM 189 N GLY A 15 1.062 -12.061 -11.774 1.00 0.00 N ATOM 190 CA GLY A 15 1.083 -10.993 -12.827 1.00 0.00 C ATOM 191 C GLY A 15 1.617 -9.671 -12.253 1.00 0.00 C ATOM 192 O GLY A 15 2.072 -8.818 -12.991 1.00 0.00 O ATOM 0 H GLY A 15 1.964 -12.486 -11.561 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.708 -11.311 -13.662 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.077 -10.844 -13.220 1.00 0.00 H new ATOM 196 N LYS A 16 1.586 -9.486 -10.952 1.00 0.00 N ATOM 197 CA LYS A 16 2.117 -8.207 -10.380 1.00 0.00 C ATOM 198 C LYS A 16 3.320 -8.522 -9.464 1.00 0.00 C ATOM 199 O LYS A 16 4.092 -9.407 -9.773 1.00 0.00 O ATOM 200 CB LYS A 16 0.955 -7.571 -9.625 1.00 0.00 C ATOM 201 CG LYS A 16 -0.261 -7.408 -10.553 1.00 0.00 C ATOM 202 CD LYS A 16 -1.376 -6.644 -9.821 1.00 0.00 C ATOM 203 CE LYS A 16 -2.584 -7.564 -9.620 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.769 -6.708 -9.902 1.00 0.00 N ATOM 0 H LYS A 16 1.222 -10.154 -10.272 1.00 0.00 H new ATOM 0 HA LYS A 16 2.481 -7.517 -11.141 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.687 -8.190 -8.769 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.255 -6.599 -9.234 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.029 -6.870 -11.456 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.624 -8.387 -10.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.014 -6.287 -8.857 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.667 -5.766 -10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.545 -8.420 -10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.615 -7.959 -8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.638 -7.268 -9.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.783 -5.906 -9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.716 -6.352 -10.878 1.00 0.00 H new ATOM 218 N TYR A 17 3.520 -7.830 -8.351 1.00 0.00 N ATOM 219 CA TYR A 17 4.702 -8.163 -7.492 1.00 0.00 C ATOM 220 C TYR A 17 4.352 -7.958 -6.001 1.00 0.00 C ATOM 221 O TYR A 17 3.273 -7.493 -5.687 1.00 0.00 O ATOM 222 CB TYR A 17 5.818 -7.230 -7.935 1.00 0.00 C ATOM 223 CG TYR A 17 5.943 -7.252 -9.441 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.164 -6.422 -10.256 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.853 -8.130 -10.014 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.309 -6.483 -11.649 1.00 0.00 C ATOM 227 CE2 TYR A 17 7.003 -8.195 -11.394 1.00 0.00 C ATOM 228 CZ TYR A 17 6.230 -7.371 -12.218 1.00 0.00 C ATOM 229 OH TYR A 17 6.374 -7.435 -13.589 1.00 0.00 O ATOM 0 H TYR A 17 2.928 -7.070 -8.014 1.00 0.00 H new ATOM 0 HA TYR A 17 5.005 -9.205 -7.600 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.612 -6.216 -7.594 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.760 -7.534 -7.479 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.455 -5.738 -9.814 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.450 -8.769 -9.381 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.711 -5.845 -12.283 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.715 -8.880 -11.829 1.00 0.00 H new ATOM 0 HH TYR A 17 7.055 -8.102 -13.816 1.00 0.00 H new ATOM 239 N CYS A 18 5.227 -8.317 -5.069 1.00 0.00 N ATOM 240 CA CYS A 18 4.868 -8.152 -3.627 1.00 0.00 C ATOM 241 C CYS A 18 6.039 -7.570 -2.833 1.00 0.00 C ATOM 242 O CYS A 18 7.167 -7.579 -3.273 1.00 0.00 O ATOM 243 CB CYS A 18 4.553 -9.576 -3.144 1.00 0.00 C ATOM 244 SG CYS A 18 2.988 -10.121 -3.859 1.00 0.00 S ATOM 0 H CYS A 18 6.152 -8.708 -5.250 1.00 0.00 H new ATOM 0 HA CYS A 18 4.032 -7.466 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.354 -10.256 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.495 -9.598 -2.056 1.00 0.00 H new ATOM 249 N CYS A 19 5.768 -7.065 -1.662 1.00 0.00 N ATOM 250 CA CYS A 19 6.845 -6.482 -0.824 1.00 0.00 C ATOM 251 C CYS A 19 6.733 -6.974 0.630 1.00 0.00 C ATOM 252 O CYS A 19 5.710 -6.802 1.283 1.00 0.00 O ATOM 253 CB CYS A 19 6.648 -4.967 -0.926 1.00 0.00 C ATOM 254 SG CYS A 19 4.890 -4.574 -0.823 1.00 0.00 S ATOM 0 H CYS A 19 4.836 -7.032 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 19 7.839 -6.779 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.190 -4.465 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.058 -4.600 -1.867 1.00 0.00 H new ATOM 353 N CYS A 26 3.425 -9.168 3.326 1.00 0.00 N ATOM 354 CA CYS A 26 2.739 -9.661 2.082 1.00 0.00 C ATOM 355 C CYS A 26 1.849 -8.558 1.486 1.00 0.00 C ATOM 356 O CYS A 26 0.641 -8.687 1.438 1.00 0.00 O ATOM 357 CB CYS A 26 1.878 -10.857 2.537 1.00 0.00 C ATOM 358 SG CYS A 26 0.919 -11.496 1.136 1.00 0.00 S ATOM 0 HA CYS A 26 3.454 -9.944 1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.516 -11.643 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.206 -10.549 3.338 1.00 0.00 H new ATOM 363 N VAL A 27 2.437 -7.481 1.022 1.00 0.00 N ATOM 364 CA VAL A 27 1.614 -6.385 0.421 1.00 0.00 C ATOM 365 C VAL A 27 1.966 -6.273 -1.058 1.00 0.00 C ATOM 366 O VAL A 27 3.085 -5.986 -1.411 1.00 0.00 O ATOM 367 CB VAL A 27 2.019 -5.118 1.167 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.215 -3.939 0.623 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.729 -5.294 2.659 1.00 0.00 C ATOM 0 H VAL A 27 3.443 -7.314 1.033 1.00 0.00 H new ATOM 0 HA VAL A 27 0.541 -6.561 0.502 1.00 0.00 H new ATOM 0 HB VAL A 27 3.083 -4.930 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.500 -3.030 1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.420 -3.819 -0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.151 -4.126 0.769 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.018 -4.390 3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.664 -5.477 2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.298 -6.141 3.043 1.00 0.00 H new ATOM 379 N CYS A 28 1.034 -6.544 -1.929 1.00 0.00 N ATOM 380 CA CYS A 28 1.368 -6.515 -3.384 1.00 0.00 C ATOM 381 C CYS A 28 0.607 -5.443 -4.157 1.00 0.00 C ATOM 382 O CYS A 28 -0.401 -4.922 -3.723 1.00 0.00 O ATOM 383 CB CYS A 28 0.959 -7.905 -3.873 1.00 0.00 C ATOM 384 SG CYS A 28 1.610 -9.160 -2.751 1.00 0.00 S ATOM 0 H CYS A 28 0.068 -6.781 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 28 2.420 -6.276 -3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.127 -7.978 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.338 -8.073 -4.881 1.00 0.00 H new ATOM 389 N TYR A 29 1.111 -5.126 -5.323 1.00 0.00 N ATOM 390 CA TYR A 29 0.476 -4.106 -6.187 1.00 0.00 C ATOM 391 C TYR A 29 0.727 -4.464 -7.645 1.00 0.00 C ATOM 392 O TYR A 29 1.444 -5.395 -7.934 1.00 0.00 O ATOM 393 CB TYR A 29 1.208 -2.824 -5.913 1.00 0.00 C ATOM 394 CG TYR A 29 1.017 -2.378 -4.508 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.793 -2.935 -3.505 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.101 -1.374 -4.225 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.653 -2.490 -2.195 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.052 -0.921 -2.918 1.00 0.00 C ATOM 399 CZ TYR A 29 0.728 -1.479 -1.893 1.00 0.00 C ATOM 400 OH TYR A 29 0.585 -1.034 -0.595 1.00 0.00 O ATOM 0 H TYR A 29 1.955 -5.545 -5.714 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.595 -4.036 -5.997 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.271 -2.961 -6.111 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.854 -2.049 -6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.505 -3.713 -3.740 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.493 -0.945 -5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.256 -2.922 -1.410 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.767 -0.144 -2.693 1.00 0.00 H new ATOM 0 HH TYR A 29 1.198 -0.286 -0.436 1.00 0.00 H new ATOM 410 N ASP A 30 0.173 -3.726 -8.567 1.00 0.00 N ATOM 411 CA ASP A 30 0.419 -4.037 -9.998 1.00 0.00 C ATOM 412 C ASP A 30 1.746 -3.451 -10.495 1.00 0.00 C ATOM 413 O ASP A 30 2.490 -4.104 -11.201 1.00 0.00 O ATOM 414 CB ASP A 30 -0.772 -3.461 -10.751 1.00 0.00 C ATOM 415 CG ASP A 30 -0.612 -1.949 -10.938 1.00 0.00 C ATOM 416 OD1 ASP A 30 0.140 -1.556 -11.813 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.247 -1.211 -10.201 1.00 0.00 O ATOM 0 H ASP A 30 -0.435 -2.926 -8.391 1.00 0.00 H new ATOM 0 HA ASP A 30 0.511 -5.111 -10.158 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.863 -3.945 -11.723 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.691 -3.670 -10.203 1.00 0.00 H new ATOM 422 N SER A 31 2.058 -2.239 -10.131 1.00 0.00 N ATOM 423 CA SER A 31 3.355 -1.643 -10.594 1.00 0.00 C ATOM 424 C SER A 31 4.478 -2.165 -9.698 1.00 0.00 C ATOM 425 O SER A 31 4.466 -1.895 -8.520 1.00 0.00 O ATOM 426 CB SER A 31 3.192 -0.137 -10.461 1.00 0.00 C ATOM 427 OG SER A 31 1.887 0.234 -10.887 1.00 0.00 O ATOM 0 H SER A 31 1.484 -1.637 -9.541 1.00 0.00 H new ATOM 0 HA SER A 31 3.603 -1.906 -11.622 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.349 0.167 -9.426 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.943 0.376 -11.062 1.00 0.00 H new ATOM 0 HG SER A 31 1.511 -0.477 -11.446 1.00 0.00 H new ATOM 433 N LYS A 32 5.445 -2.910 -10.204 1.00 0.00 N ATOM 434 CA LYS A 32 6.524 -3.397 -9.283 1.00 0.00 C ATOM 435 C LYS A 32 7.018 -2.171 -8.498 1.00 0.00 C ATOM 436 O LYS A 32 7.305 -2.229 -7.316 1.00 0.00 O ATOM 437 CB LYS A 32 7.622 -4.032 -10.185 1.00 0.00 C ATOM 438 CG LYS A 32 8.508 -2.963 -10.842 1.00 0.00 C ATOM 439 CD LYS A 32 9.795 -3.627 -11.369 1.00 0.00 C ATOM 440 CE LYS A 32 9.481 -4.360 -12.689 1.00 0.00 C ATOM 441 NZ LYS A 32 10.220 -3.597 -13.734 1.00 0.00 N ATOM 0 H LYS A 32 5.530 -3.191 -11.181 1.00 0.00 H new ATOM 0 HA LYS A 32 6.200 -4.149 -8.564 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.242 -4.701 -9.587 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.151 -4.639 -10.958 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.972 -2.481 -11.660 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.755 -2.184 -10.120 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.567 -2.875 -11.531 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.184 -4.330 -10.632 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.809 -5.399 -12.652 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.410 -4.371 -12.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.057 -4.034 -14.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.882 -2.614 -13.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.237 -3.610 -13.519 1.00 0.00 H new ATOM 455 N ALA A 33 7.053 -1.035 -9.150 1.00 0.00 N ATOM 456 CA ALA A 33 7.438 0.207 -8.464 1.00 0.00 C ATOM 457 C ALA A 33 6.477 0.457 -7.310 1.00 0.00 C ATOM 458 O ALA A 33 6.898 0.757 -6.228 1.00 0.00 O ATOM 459 CB ALA A 33 7.295 1.307 -9.516 1.00 0.00 C ATOM 0 H ALA A 33 6.826 -0.928 -10.139 1.00 0.00 H new ATOM 0 HA ALA A 33 8.449 0.167 -8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.566 2.267 -9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.954 1.094 -10.358 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.263 1.345 -9.864 1.00 0.00 H new ATOM 465 N ILE A 34 5.178 0.327 -7.517 1.00 0.00 N ATOM 466 CA ILE A 34 4.248 0.557 -6.396 1.00 0.00 C ATOM 467 C ILE A 34 4.585 -0.391 -5.259 1.00 0.00 C ATOM 468 O ILE A 34 4.352 -0.121 -4.103 1.00 0.00 O ATOM 469 CB ILE A 34 2.894 0.310 -6.988 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.480 1.541 -7.791 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.876 0.077 -5.877 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.977 1.497 -8.001 1.00 0.00 C ATOM 0 H ILE A 34 4.745 0.075 -8.406 1.00 0.00 H new ATOM 0 HA ILE A 34 4.302 1.557 -5.966 1.00 0.00 H new ATOM 0 HB ILE A 34 2.932 -0.570 -7.631 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.762 2.451 -7.261 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.996 1.558 -8.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.894 -0.102 -6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.173 -0.790 -5.287 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.832 0.956 -5.234 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.664 2.370 -8.574 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.712 0.591 -8.547 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.474 1.498 -7.034 1.00 0.00 H new ATOM 484 N CYS A 35 5.166 -1.487 -5.599 1.00 0.00 N ATOM 485 CA CYS A 35 5.576 -2.463 -4.545 1.00 0.00 C ATOM 486 C CYS A 35 6.560 -1.738 -3.641 1.00 0.00 C ATOM 487 O CYS A 35 6.272 -1.463 -2.506 1.00 0.00 O ATOM 488 CB CYS A 35 6.270 -3.637 -5.255 1.00 0.00 C ATOM 489 SG CYS A 35 7.066 -4.702 -4.022 1.00 0.00 S ATOM 0 H CYS A 35 5.381 -1.762 -6.557 1.00 0.00 H new ATOM 0 HA CYS A 35 4.735 -2.837 -3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.543 -4.209 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.011 -3.262 -5.961 1.00 0.00 H new ATOM 494 N ASN A 36 7.705 -1.380 -4.148 1.00 0.00 N ATOM 495 CA ASN A 36 8.674 -0.616 -3.289 1.00 0.00 C ATOM 496 C ASN A 36 8.018 0.675 -2.739 1.00 0.00 C ATOM 497 O ASN A 36 8.033 0.946 -1.554 1.00 0.00 O ATOM 498 CB ASN A 36 9.850 -0.265 -4.225 1.00 0.00 C ATOM 499 CG ASN A 36 10.843 0.634 -3.485 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.708 1.841 -3.489 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.844 0.091 -2.847 1.00 0.00 N ATOM 0 H ASN A 36 8.016 -1.574 -5.100 1.00 0.00 H new ATOM 0 HA ASN A 36 8.996 -1.197 -2.424 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.347 -1.176 -4.559 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.480 0.241 -5.117 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.513 0.680 -2.352 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.957 -0.923 -2.844 1.00 0.00 H new ATOM 508 N LYS A 37 7.490 1.479 -3.618 1.00 0.00 N ATOM 509 CA LYS A 37 6.864 2.791 -3.249 1.00 0.00 C ATOM 510 C LYS A 37 5.635 2.701 -2.322 1.00 0.00 C ATOM 511 O LYS A 37 5.714 2.975 -1.143 1.00 0.00 O ATOM 512 CB LYS A 37 6.452 3.379 -4.598 1.00 0.00 C ATOM 513 CG LYS A 37 6.132 4.874 -4.457 1.00 0.00 C ATOM 514 CD LYS A 37 4.756 5.060 -3.808 1.00 0.00 C ATOM 515 CE LYS A 37 4.076 6.307 -4.386 1.00 0.00 C ATOM 516 NZ LYS A 37 4.934 7.447 -3.954 1.00 0.00 N ATOM 0 H LYS A 37 7.463 1.277 -4.617 1.00 0.00 H new ATOM 0 HA LYS A 37 7.571 3.389 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.254 3.239 -5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.580 2.849 -4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.897 5.362 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.148 5.351 -5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.137 4.181 -3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.863 5.160 -2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.009 6.253 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.059 6.413 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.388 8.331 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.252 7.291 -2.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.761 7.516 -4.580 1.00 0.00 H new ATOM 530 N ASN A 38 4.485 2.380 -2.873 1.00 0.00 N ATOM 531 CA ASN A 38 3.236 2.337 -2.092 1.00 0.00 C ATOM 532 C ASN A 38 3.281 1.338 -0.967 1.00 0.00 C ATOM 533 O ASN A 38 2.608 1.490 0.035 1.00 0.00 O ATOM 534 CB ASN A 38 2.218 1.946 -3.123 1.00 0.00 C ATOM 535 CG ASN A 38 1.843 3.167 -3.955 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.092 4.015 -3.516 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.382 3.314 -5.125 1.00 0.00 N ATOM 0 H ASN A 38 4.373 2.142 -3.859 1.00 0.00 H new ATOM 0 HA ASN A 38 3.025 3.284 -1.595 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.619 1.163 -3.767 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.332 1.537 -2.638 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.176 4.144 -5.681 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.012 2.600 -5.490 1.00 0.00 H new ATOM 544 N CYS A 39 4.041 0.311 -1.122 1.00 0.00 N ATOM 545 CA CYS A 39 4.089 -0.716 -0.027 1.00 0.00 C ATOM 546 C CYS A 39 4.317 -0.061 1.339 1.00 0.00 C ATOM 547 O CYS A 39 3.839 -0.535 2.351 1.00 0.00 O ATOM 548 CB CYS A 39 5.255 -1.633 -0.338 1.00 0.00 C ATOM 549 SG CYS A 39 4.783 -2.751 -1.678 1.00 0.00 S ATOM 0 H CYS A 39 4.627 0.123 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 39 3.143 -1.256 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.128 -1.047 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.532 -2.204 0.548 1.00 0.00 H new