USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 111:sc= -0.925 USER MOD Single : A 9 THR OG1 : rot -14:sc= 0.167 USER MOD Single : A 10 ASN : amide:sc= -0.0284 X(o=-0.028,f=-0.028) USER MOD Single : A 13 LYS NZ :NH3+ 146:sc= -2.9! (180deg=-3.6!) 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 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -137:sc= -0.347 (180deg=-0.776) USER MOD Single : A 36 ASN : amide:sc= -0.0657 X(o=-0.066,f=-0.46) USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.37) USER MOD Single : A 38 ASN : amide:sc= -6.18! K(o=-6.2!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.653 -5.913 -2.567 1.00 0.00 N ATOM 54 CA CYS A 5 10.472 -6.475 -3.310 1.00 0.00 C ATOM 55 C CYS A 5 10.882 -7.752 -4.039 1.00 0.00 C ATOM 56 O CYS A 5 12.017 -7.915 -4.443 1.00 0.00 O ATOM 57 CB CYS A 5 10.034 -5.398 -4.315 1.00 0.00 C ATOM 58 SG CYS A 5 8.434 -5.862 -5.037 1.00 0.00 S ATOM 0 HA CYS A 5 9.656 -6.728 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.954 -4.431 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.783 -5.292 -5.100 1.00 0.00 H new ATOM 63 N TYR A 6 9.958 -8.653 -4.216 1.00 0.00 N ATOM 64 CA TYR A 6 10.279 -9.924 -4.930 1.00 0.00 C ATOM 65 C TYR A 6 9.124 -10.261 -5.873 1.00 0.00 C ATOM 66 O TYR A 6 8.051 -9.693 -5.768 1.00 0.00 O ATOM 67 CB TYR A 6 10.517 -10.988 -3.835 1.00 0.00 C ATOM 68 CG TYR A 6 9.237 -11.474 -3.210 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.720 -10.832 -2.085 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.590 -12.589 -3.740 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.543 -11.301 -1.489 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.416 -13.065 -3.147 1.00 0.00 C ATOM 73 CZ TYR A 6 6.889 -12.418 -2.022 1.00 0.00 C ATOM 74 OH TYR A 6 5.731 -12.886 -1.436 1.00 0.00 O ATOM 0 H TYR A 6 8.993 -8.566 -3.898 1.00 0.00 H new ATOM 0 HA TYR A 6 11.171 -9.861 -5.553 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.050 -11.835 -4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.159 -10.569 -3.060 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.228 -9.972 -1.673 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.995 -13.086 -4.609 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.141 -10.802 -0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.916 -13.931 -3.556 1.00 0.00 H new ATOM 0 HH TYR A 6 4.972 -12.720 -2.033 1.00 0.00 H new ATOM 84 N GLU A 7 9.332 -11.132 -6.823 1.00 0.00 N ATOM 85 CA GLU A 7 8.230 -11.422 -7.787 1.00 0.00 C ATOM 86 C GLU A 7 7.880 -12.906 -7.804 1.00 0.00 C ATOM 87 O GLU A 7 8.694 -13.759 -7.511 1.00 0.00 O ATOM 88 CB GLU A 7 8.795 -10.977 -9.141 1.00 0.00 C ATOM 89 CG GLU A 7 9.746 -12.013 -9.723 1.00 0.00 C ATOM 90 CD GLU A 7 10.583 -11.373 -10.832 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.002 -10.721 -11.684 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.790 -11.544 -10.810 1.00 0.00 O ATOM 0 H GLU A 7 10.199 -11.647 -6.973 1.00 0.00 H new ATOM 0 HA GLU A 7 7.306 -10.907 -7.525 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.975 -10.804 -9.838 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.319 -10.028 -9.023 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.397 -12.404 -8.941 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.182 -12.857 -10.120 1.00 0.00 H new ATOM 99 N GLY A 8 6.662 -13.206 -8.158 1.00 0.00 N ATOM 100 CA GLY A 8 6.228 -14.628 -8.215 1.00 0.00 C ATOM 101 C GLY A 8 4.714 -14.758 -8.002 1.00 0.00 C ATOM 102 O GLY A 8 3.924 -14.233 -8.762 1.00 0.00 O ATOM 0 H GLY A 8 5.946 -12.525 -8.411 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.499 -15.055 -9.181 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.755 -15.202 -7.453 1.00 0.00 H new ATOM 106 N THR A 9 4.307 -15.491 -6.994 1.00 0.00 N ATOM 107 CA THR A 9 2.854 -15.703 -6.753 1.00 0.00 C ATOM 108 C THR A 9 2.576 -16.017 -5.260 1.00 0.00 C ATOM 109 O THR A 9 1.572 -16.620 -4.935 1.00 0.00 O ATOM 110 CB THR A 9 2.564 -16.943 -7.586 1.00 0.00 C ATOM 111 OG1 THR A 9 2.839 -16.669 -8.952 1.00 0.00 O ATOM 112 CG2 THR A 9 1.100 -17.380 -7.433 1.00 0.00 C ATOM 0 H THR A 9 4.926 -15.952 -6.327 1.00 0.00 H new ATOM 0 HA THR A 9 2.250 -14.832 -7.005 1.00 0.00 H new ATOM 0 HB THR A 9 3.202 -17.753 -7.233 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.926 -15.701 -9.081 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.920 -18.268 -8.039 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.895 -17.607 -6.387 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.444 -16.576 -7.765 1.00 0.00 H new ATOM 120 N ASN A 10 3.468 -15.673 -4.354 1.00 0.00 N ATOM 121 CA ASN A 10 3.238 -16.035 -2.909 1.00 0.00 C ATOM 122 C ASN A 10 2.183 -15.168 -2.229 1.00 0.00 C ATOM 123 O ASN A 10 1.737 -15.462 -1.137 1.00 0.00 O ATOM 124 CB ASN A 10 4.595 -15.865 -2.242 1.00 0.00 C ATOM 125 CG ASN A 10 4.553 -16.465 -0.827 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.596 -17.670 -0.676 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.451 -15.686 0.225 1.00 0.00 N ATOM 0 H ASN A 10 4.332 -15.166 -4.546 1.00 0.00 H new ATOM 0 HA ASN A 10 2.849 -17.050 -2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.367 -16.357 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.857 -14.808 -2.192 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.409 -16.093 1.159 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.414 -14.673 0.108 1.00 0.00 H new ATOM 134 N CYS A 11 1.762 -14.137 -2.868 1.00 0.00 N ATOM 135 CA CYS A 11 0.701 -13.269 -2.275 1.00 0.00 C ATOM 136 C CYS A 11 -0.455 -13.156 -3.225 1.00 0.00 C ATOM 137 O CYS A 11 -1.217 -12.209 -3.192 1.00 0.00 O ATOM 138 CB CYS A 11 1.354 -11.910 -2.025 1.00 0.00 C ATOM 139 SG CYS A 11 2.361 -11.979 -0.521 1.00 0.00 S ATOM 0 H CYS A 11 2.100 -13.843 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 11 0.307 -13.680 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.975 -11.633 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.588 -11.141 -1.925 1.00 0.00 H new ATOM 144 N GLY A 12 -0.593 -14.115 -4.077 1.00 0.00 N ATOM 145 CA GLY A 12 -1.710 -14.050 -5.032 1.00 0.00 C ATOM 146 C GLY A 12 -1.421 -12.956 -6.058 1.00 0.00 C ATOM 147 O GLY A 12 -2.309 -12.461 -6.724 1.00 0.00 O ATOM 0 H GLY A 12 0.012 -14.933 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.836 -15.011 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.642 -13.839 -4.508 1.00 0.00 H new ATOM 151 N LYS A 13 -0.182 -12.559 -6.167 1.00 0.00 N ATOM 152 CA LYS A 13 0.186 -11.479 -7.117 1.00 0.00 C ATOM 153 C LYS A 13 0.492 -12.044 -8.492 1.00 0.00 C ATOM 154 O LYS A 13 1.499 -11.757 -9.104 1.00 0.00 O ATOM 155 CB LYS A 13 1.402 -10.838 -6.490 1.00 0.00 C ATOM 156 CG LYS A 13 2.635 -11.716 -6.698 1.00 0.00 C ATOM 157 CD LYS A 13 3.731 -11.317 -5.721 1.00 0.00 C ATOM 158 CE LYS A 13 5.084 -11.717 -6.305 1.00 0.00 C ATOM 159 NZ LYS A 13 6.033 -11.671 -5.164 1.00 0.00 N ATOM 0 H LYS A 13 0.596 -12.943 -5.631 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.619 -10.762 -7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.570 -9.855 -6.929 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.232 -10.686 -5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.373 -12.764 -6.555 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.995 -11.615 -7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.702 -10.243 -5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.576 -11.807 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.044 -12.714 -6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.388 -11.033 -7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.752 -12.414 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.498 -10.741 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.515 -11.826 -4.275 1.00 0.00 H new ATOM 173 N VAL A 14 -0.402 -12.827 -8.979 1.00 0.00 N ATOM 174 CA VAL A 14 -0.228 -13.413 -10.339 1.00 0.00 C ATOM 175 C VAL A 14 -0.298 -12.277 -11.368 1.00 0.00 C ATOM 176 O VAL A 14 -1.347 -11.708 -11.594 1.00 0.00 O ATOM 177 CB VAL A 14 -1.403 -14.393 -10.502 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.575 -14.780 -11.978 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.148 -15.662 -9.676 1.00 0.00 C ATOM 0 H VAL A 14 -1.260 -13.097 -8.499 1.00 0.00 H new ATOM 0 HA VAL A 14 0.725 -13.924 -10.478 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.311 -13.903 -10.150 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.410 -15.474 -12.077 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.774 -13.885 -12.568 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.663 -15.256 -12.338 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.985 -16.350 -9.798 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.231 -16.142 -10.019 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.046 -15.397 -8.624 1.00 0.00 H new ATOM 189 N GLY A 15 0.803 -11.937 -11.992 1.00 0.00 N ATOM 190 CA GLY A 15 0.761 -10.827 -12.999 1.00 0.00 C ATOM 191 C GLY A 15 1.344 -9.537 -12.395 1.00 0.00 C ATOM 192 O GLY A 15 1.769 -8.654 -13.115 1.00 0.00 O ATOM 0 H GLY A 15 1.716 -12.371 -11.853 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.328 -11.110 -13.886 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.267 -10.655 -13.319 1.00 0.00 H new ATOM 196 N LYS A 16 1.386 -9.418 -11.086 1.00 0.00 N ATOM 197 CA LYS A 16 1.962 -8.182 -10.473 1.00 0.00 C ATOM 198 C LYS A 16 3.136 -8.577 -9.547 1.00 0.00 C ATOM 199 O LYS A 16 3.852 -9.513 -9.850 1.00 0.00 O ATOM 200 CB LYS A 16 0.821 -7.524 -9.711 1.00 0.00 C ATOM 201 CG LYS A 16 -0.398 -7.324 -10.627 1.00 0.00 C ATOM 202 CD LYS A 16 -1.549 -6.710 -9.821 1.00 0.00 C ATOM 203 CE LYS A 16 -2.155 -7.777 -8.906 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.327 -8.306 -9.656 1.00 0.00 N ATOM 0 H LYS A 16 1.049 -10.117 -10.424 1.00 0.00 H new ATOM 0 HA LYS A 16 2.364 -7.487 -11.210 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.543 -8.142 -8.857 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.148 -6.562 -9.316 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.136 -6.673 -11.461 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.707 -8.279 -11.053 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.185 -5.871 -9.228 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.311 -6.318 -10.495 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.435 -8.567 -8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.458 -7.351 -7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.796 -9.044 -9.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.998 -7.533 -9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.007 -8.711 -10.559 1.00 0.00 H new ATOM 218 N TYR A 17 3.370 -7.902 -8.429 1.00 0.00 N ATOM 219 CA TYR A 17 4.523 -8.314 -7.561 1.00 0.00 C ATOM 220 C TYR A 17 4.180 -8.092 -6.071 1.00 0.00 C ATOM 221 O TYR A 17 3.105 -7.609 -5.757 1.00 0.00 O ATOM 222 CB TYR A 17 5.697 -7.445 -7.994 1.00 0.00 C ATOM 223 CG TYR A 17 5.831 -7.457 -9.499 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.096 -6.581 -10.310 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.711 -8.362 -10.076 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.254 -6.628 -11.701 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.873 -8.411 -11.456 1.00 0.00 C ATOM 228 CZ TYR A 17 6.145 -7.543 -12.275 1.00 0.00 C ATOM 229 OH TYR A 17 6.302 -7.590 -13.646 1.00 0.00 O ATOM 0 H TYR A 17 2.825 -7.107 -8.094 1.00 0.00 H new ATOM 0 HA TYR A 17 4.758 -9.373 -7.670 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.551 -6.423 -7.643 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.617 -7.810 -7.537 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.412 -5.874 -9.865 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.275 -9.035 -9.447 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.688 -5.958 -12.331 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.561 -9.119 -11.895 1.00 0.00 H new ATOM 0 HH TYR A 17 6.959 -8.280 -13.877 1.00 0.00 H new ATOM 239 N CYS A 18 5.057 -8.446 -5.135 1.00 0.00 N ATOM 240 CA CYS A 18 4.712 -8.257 -3.694 1.00 0.00 C ATOM 241 C CYS A 18 5.905 -7.691 -2.926 1.00 0.00 C ATOM 242 O CYS A 18 7.030 -7.759 -3.373 1.00 0.00 O ATOM 243 CB CYS A 18 4.365 -9.664 -3.186 1.00 0.00 C ATOM 244 SG CYS A 18 2.817 -10.207 -3.938 1.00 0.00 S ATOM 0 H CYS A 18 5.976 -8.849 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 18 3.890 -7.554 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.166 -10.360 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.272 -9.658 -2.100 1.00 0.00 H new ATOM 249 N CYS A 19 5.662 -7.125 -1.777 1.00 0.00 N ATOM 250 CA CYS A 19 6.770 -6.546 -0.981 1.00 0.00 C ATOM 251 C CYS A 19 6.624 -6.888 0.511 1.00 0.00 C ATOM 252 O CYS A 19 5.599 -6.631 1.126 1.00 0.00 O ATOM 253 CB CYS A 19 6.666 -5.039 -1.211 1.00 0.00 C ATOM 254 SG CYS A 19 4.931 -4.545 -1.147 1.00 0.00 S ATOM 0 H CYS A 19 4.737 -7.040 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 19 7.739 -6.943 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.237 -4.503 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.096 -4.776 -2.178 1.00 0.00 H new ATOM 353 N CYS A 26 3.372 -9.279 3.318 1.00 0.00 N ATOM 354 CA CYS A 26 2.788 -9.757 2.016 1.00 0.00 C ATOM 355 C CYS A 26 1.855 -8.684 1.422 1.00 0.00 C ATOM 356 O CYS A 26 0.651 -8.851 1.388 1.00 0.00 O ATOM 357 CB CYS A 26 1.982 -11.025 2.370 1.00 0.00 C ATOM 358 SG CYS A 26 1.014 -11.557 0.932 1.00 0.00 S ATOM 0 HA CYS A 26 3.561 -9.958 1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.658 -11.822 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.319 -10.823 3.212 1.00 0.00 H new ATOM 363 N VAL A 27 2.401 -7.585 0.948 1.00 0.00 N ATOM 364 CA VAL A 27 1.535 -6.516 0.354 1.00 0.00 C ATOM 365 C VAL A 27 1.866 -6.396 -1.131 1.00 0.00 C ATOM 366 O VAL A 27 2.985 -6.130 -1.496 1.00 0.00 O ATOM 367 CB VAL A 27 1.916 -5.234 1.093 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.104 -4.067 0.531 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.615 -5.400 2.582 1.00 0.00 C ATOM 0 H VAL A 27 3.401 -7.385 0.947 1.00 0.00 H new ATOM 0 HA VAL A 27 0.469 -6.724 0.449 1.00 0.00 H new ATOM 0 HB VAL A 27 2.979 -5.034 0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.373 -3.150 1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.318 -3.953 -0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.041 -4.264 0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.886 -4.487 3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.552 -5.597 2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.193 -6.235 2.979 1.00 0.00 H new ATOM 379 N CYS A 28 0.919 -6.634 -1.996 1.00 0.00 N ATOM 380 CA CYS A 28 1.243 -6.592 -3.453 1.00 0.00 C ATOM 381 C CYS A 28 0.507 -5.490 -4.203 1.00 0.00 C ATOM 382 O CYS A 28 -0.484 -4.947 -3.754 1.00 0.00 O ATOM 383 CB CYS A 28 0.800 -7.966 -3.961 1.00 0.00 C ATOM 384 SG CYS A 28 1.412 -9.253 -2.852 1.00 0.00 S ATOM 0 H CYS A 28 -0.050 -6.852 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 28 2.299 -6.376 -3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.288 -8.009 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.180 -8.131 -4.969 1.00 0.00 H new ATOM 389 N TYR A 29 1.013 -5.168 -5.367 1.00 0.00 N ATOM 390 CA TYR A 29 0.402 -4.116 -6.209 1.00 0.00 C ATOM 391 C TYR A 29 0.631 -4.461 -7.674 1.00 0.00 C ATOM 392 O TYR A 29 1.326 -5.403 -7.983 1.00 0.00 O ATOM 393 CB TYR A 29 1.175 -2.859 -5.928 1.00 0.00 C ATOM 394 CG TYR A 29 1.029 -2.433 -4.512 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.818 -3.022 -3.539 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.142 -1.414 -4.189 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.723 -2.595 -2.218 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.033 -0.980 -2.871 1.00 0.00 C ATOM 399 CZ TYR A 29 0.827 -1.570 -1.877 1.00 0.00 C ATOM 400 OH TYR A 29 0.729 -1.143 -0.567 1.00 0.00 O ATOM 0 H TYR A 29 1.842 -5.605 -5.770 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.664 -4.016 -6.005 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.229 -3.021 -6.153 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.828 -2.063 -6.586 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.506 -3.811 -3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.462 -0.959 -4.960 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.338 -3.052 -1.456 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.660 -0.192 -2.615 1.00 0.00 H new ATOM 0 HH TYR A 29 0.063 -0.427 -0.505 1.00 0.00 H new ATOM 410 N ASP A 30 0.083 -3.699 -8.579 1.00 0.00 N ATOM 411 CA ASP A 30 0.309 -3.996 -10.017 1.00 0.00 C ATOM 412 C ASP A 30 1.648 -3.437 -10.512 1.00 0.00 C ATOM 413 O ASP A 30 2.370 -4.098 -11.232 1.00 0.00 O ATOM 414 CB ASP A 30 -0.871 -3.377 -10.751 1.00 0.00 C ATOM 415 CG ASP A 30 -0.681 -1.864 -10.901 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.856 -1.164 -9.917 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.363 -1.432 -11.997 1.00 0.00 O ATOM 0 H ASP A 30 -0.507 -2.890 -8.386 1.00 0.00 H new ATOM 0 HA ASP A 30 0.369 -5.069 -10.197 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.975 -3.835 -11.735 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.793 -3.581 -10.206 1.00 0.00 H new ATOM 422 N SER A 31 1.994 -2.238 -10.130 1.00 0.00 N ATOM 423 CA SER A 31 3.303 -1.670 -10.590 1.00 0.00 C ATOM 424 C SER A 31 4.416 -2.225 -9.702 1.00 0.00 C ATOM 425 O SER A 31 4.432 -1.941 -8.527 1.00 0.00 O ATOM 426 CB SER A 31 3.177 -0.163 -10.446 1.00 0.00 C ATOM 427 OG SER A 31 1.882 0.244 -10.867 1.00 0.00 O ATOM 0 H SER A 31 1.439 -1.630 -9.528 1.00 0.00 H new ATOM 0 HA SER A 31 3.542 -1.932 -11.621 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.343 0.130 -9.409 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.940 0.336 -11.044 1.00 0.00 H new ATOM 0 HG SER A 31 1.798 1.216 -10.773 1.00 0.00 H new ATOM 433 N LYS A 32 5.344 -3.017 -10.209 1.00 0.00 N ATOM 434 CA LYS A 32 6.413 -3.538 -9.295 1.00 0.00 C ATOM 435 C LYS A 32 6.960 -2.318 -8.530 1.00 0.00 C ATOM 436 O LYS A 32 7.262 -2.373 -7.351 1.00 0.00 O ATOM 437 CB LYS A 32 7.485 -4.217 -10.198 1.00 0.00 C ATOM 438 CG LYS A 32 8.417 -3.177 -10.855 1.00 0.00 C ATOM 439 CD LYS A 32 9.633 -3.867 -11.534 1.00 0.00 C ATOM 440 CE LYS A 32 10.154 -5.038 -10.668 1.00 0.00 C ATOM 441 NZ LYS A 32 10.527 -4.416 -9.367 1.00 0.00 N ATOM 0 H LYS A 32 5.405 -3.314 -11.183 1.00 0.00 H new ATOM 0 HA LYS A 32 6.067 -4.274 -8.570 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.077 -4.911 -9.601 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.990 -4.804 -10.972 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.861 -2.602 -11.595 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.769 -2.472 -10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.344 -4.237 -12.518 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.430 -3.140 -11.688 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.388 -5.802 -10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.011 -5.523 -11.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.435 -4.806 -9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.615 -3.387 -9.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.791 -4.621 -8.661 1.00 0.00 H new ATOM 455 N ALA A 33 7.018 -1.190 -9.196 1.00 0.00 N ATOM 456 CA ALA A 33 7.450 0.049 -8.530 1.00 0.00 C ATOM 457 C ALA A 33 6.521 0.335 -7.357 1.00 0.00 C ATOM 458 O ALA A 33 6.974 0.626 -6.284 1.00 0.00 O ATOM 459 CB ALA A 33 7.310 1.144 -9.588 1.00 0.00 C ATOM 0 H ALA A 33 6.779 -1.088 -10.182 1.00 0.00 H new ATOM 0 HA ALA A 33 8.468 -0.014 -8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.615 2.101 -9.164 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.944 0.907 -10.443 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.271 1.206 -9.913 1.00 0.00 H new ATOM 465 N ILE A 34 5.214 0.239 -7.534 1.00 0.00 N ATOM 466 CA ILE A 34 4.314 0.497 -6.394 1.00 0.00 C ATOM 467 C ILE A 34 4.666 -0.438 -5.253 1.00 0.00 C ATOM 468 O ILE A 34 4.472 -0.145 -4.095 1.00 0.00 O ATOM 469 CB ILE A 34 2.941 0.263 -6.950 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.524 1.496 -7.750 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.945 0.039 -5.815 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.016 1.477 -7.922 1.00 0.00 C ATOM 0 H ILE A 34 4.755 -0.004 -8.412 1.00 0.00 H new ATOM 0 HA ILE A 34 4.392 1.502 -5.979 1.00 0.00 H new ATOM 0 HB ILE A 34 2.952 -0.620 -7.589 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.834 2.404 -7.233 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.015 1.499 -8.723 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.952 -0.130 -6.231 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.247 -0.831 -5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.924 0.918 -5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.704 2.352 -8.492 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.722 0.573 -8.455 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.538 1.492 -6.943 1.00 0.00 H new ATOM 484 N CYS A 35 5.222 -1.547 -5.591 1.00 0.00 N ATOM 485 CA CYS A 35 5.650 -2.512 -4.531 1.00 0.00 C ATOM 486 C CYS A 35 6.676 -1.786 -3.675 1.00 0.00 C ATOM 487 O CYS A 35 6.432 -1.480 -2.538 1.00 0.00 O ATOM 488 CB CYS A 35 6.299 -3.712 -5.238 1.00 0.00 C ATOM 489 SG CYS A 35 7.059 -4.800 -4.000 1.00 0.00 S ATOM 0 H CYS A 35 5.405 -1.841 -6.550 1.00 0.00 H new ATOM 0 HA CYS A 35 4.823 -2.860 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.550 -4.260 -5.810 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.052 -3.367 -5.947 1.00 0.00 H new ATOM 494 N ASN A 36 7.811 -1.460 -4.222 1.00 0.00 N ATOM 495 CA ASN A 36 8.816 -0.700 -3.404 1.00 0.00 C ATOM 496 C ASN A 36 8.190 0.601 -2.840 1.00 0.00 C ATOM 497 O ASN A 36 8.248 0.877 -1.658 1.00 0.00 O ATOM 498 CB ASN A 36 9.962 -0.366 -4.383 1.00 0.00 C ATOM 499 CG ASN A 36 10.996 0.518 -3.680 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.843 1.722 -3.618 1.00 0.00 O ATOM 501 ND2 ASN A 36 12.051 -0.033 -3.144 1.00 0.00 N ATOM 0 H ASN A 36 8.091 -1.677 -5.179 1.00 0.00 H new ATOM 0 HA ASN A 36 9.163 -1.278 -2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.433 -1.284 -4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.567 0.146 -5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.746 0.547 -2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.180 -1.043 -3.195 1.00 0.00 H new ATOM 508 N LYS A 37 7.639 1.405 -3.704 1.00 0.00 N ATOM 509 CA LYS A 37 7.037 2.723 -3.317 1.00 0.00 C ATOM 510 C LYS A 37 5.826 2.648 -2.362 1.00 0.00 C ATOM 511 O LYS A 37 5.935 2.914 -1.182 1.00 0.00 O ATOM 512 CB LYS A 37 6.601 3.326 -4.652 1.00 0.00 C ATOM 513 CG LYS A 37 6.312 4.825 -4.490 1.00 0.00 C ATOM 514 CD LYS A 37 4.958 5.028 -3.802 1.00 0.00 C ATOM 515 CE LYS A 37 4.327 6.342 -4.278 1.00 0.00 C ATOM 516 NZ LYS A 37 5.257 7.407 -3.809 1.00 0.00 N ATOM 0 H LYS A 37 7.576 1.199 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 37 7.768 3.306 -2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.382 3.178 -5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.710 2.814 -5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.101 5.294 -3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.309 5.311 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.296 4.193 -4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.088 5.047 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.222 6.359 -5.363 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.330 6.476 -3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.757 8.319 -3.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.598 7.174 -2.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.066 7.473 -4.459 1.00 0.00 H new ATOM 530 N ASN A 38 4.657 2.356 -2.891 1.00 0.00 N ATOM 531 CA ASN A 38 3.420 2.333 -2.088 1.00 0.00 C ATOM 532 C ASN A 38 3.458 1.322 -0.971 1.00 0.00 C ATOM 533 O ASN A 38 2.800 1.475 0.040 1.00 0.00 O ATOM 534 CB ASN A 38 2.377 1.973 -3.103 1.00 0.00 C ATOM 535 CG ASN A 38 2.012 3.206 -3.922 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.287 4.068 -3.464 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.530 3.347 -5.103 1.00 0.00 N ATOM 0 H ASN A 38 4.521 2.128 -3.876 1.00 0.00 H new ATOM 0 HA ASN A 38 3.242 3.281 -1.580 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.750 1.186 -3.759 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.491 1.580 -2.605 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.330 4.183 -5.651 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.138 2.621 -5.483 1.00 0.00 H new ATOM 544 N CYS A 39 4.195 0.283 -1.149 1.00 0.00 N ATOM 545 CA CYS A 39 4.242 -0.765 -0.075 1.00 0.00 C ATOM 546 C CYS A 39 4.480 -0.141 1.304 1.00 0.00 C ATOM 547 O CYS A 39 4.071 -0.678 2.315 1.00 0.00 O ATOM 548 CB CYS A 39 5.405 -1.669 -0.423 1.00 0.00 C ATOM 549 SG CYS A 39 4.960 -2.663 -1.864 1.00 0.00 S ATOM 0 H CYS A 39 4.766 0.098 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 39 3.296 -1.304 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.294 -1.075 -0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.646 -2.315 0.421 1.00 0.00 H new