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 Set 1.1: A 6 TYR OH : rot 60:sc= -0.562 USER MOD Set 1.2: A 13 LYS NZ :NH3+ 147:sc= -1.19! (180deg=-3.77!) USER MOD Single : A 9 THR OG1 : rot -16:sc= 0.211 USER MOD Single : A 10 ASN : amide:sc=-0.00835 X(o=-0.0083,f=-0.0083) 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=-0.00509 USER MOD Single : A 31 SER OG : rot -17:sc= 0.828 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0195 X(o=-0.019,f=-0.31) USER MOD Single : A 37 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0657) USER MOD Single : A 38 ASN : amide:sc= -7.08! K(o=-7.1!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.574 -5.855 -2.561 1.00 0.00 N ATOM 54 CA CYS A 5 10.414 -6.451 -3.315 1.00 0.00 C ATOM 55 C CYS A 5 10.842 -7.725 -4.039 1.00 0.00 C ATOM 56 O CYS A 5 11.980 -7.882 -4.435 1.00 0.00 O ATOM 57 CB CYS A 5 9.965 -5.389 -4.329 1.00 0.00 C ATOM 58 SG CYS A 5 8.359 -5.868 -5.025 1.00 0.00 S ATOM 0 HA CYS A 5 9.604 -6.721 -2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.889 -4.416 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.705 -5.292 -5.124 1.00 0.00 H new ATOM 63 N TYR A 6 9.920 -8.632 -4.222 1.00 0.00 N ATOM 64 CA TYR A 6 10.242 -9.903 -4.933 1.00 0.00 C ATOM 65 C TYR A 6 9.082 -10.250 -5.867 1.00 0.00 C ATOM 66 O TYR A 6 8.004 -9.695 -5.750 1.00 0.00 O ATOM 67 CB TYR A 6 10.486 -10.961 -3.836 1.00 0.00 C ATOM 68 CG TYR A 6 9.207 -11.447 -3.211 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.691 -10.805 -2.086 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.562 -12.566 -3.738 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.515 -11.276 -1.488 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.391 -13.042 -3.143 1.00 0.00 C ATOM 73 CZ TYR A 6 6.864 -12.395 -2.017 1.00 0.00 C ATOM 74 OH TYR A 6 5.708 -12.865 -1.429 1.00 0.00 O ATOM 0 H TYR A 6 8.953 -8.547 -3.908 1.00 0.00 H new ATOM 0 HA TYR A 6 11.131 -9.837 -5.561 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.022 -11.808 -4.265 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.127 -10.537 -3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.198 -9.944 -1.675 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.968 -13.064 -4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.112 -10.776 -0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.892 -13.909 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 6 5.024 -12.163 -1.445 1.00 0.00 H new ATOM 84 N GLU A 7 9.288 -11.117 -6.820 1.00 0.00 N ATOM 85 CA GLU A 7 8.182 -11.421 -7.773 1.00 0.00 C ATOM 86 C GLU A 7 7.853 -12.911 -7.795 1.00 0.00 C ATOM 87 O GLU A 7 8.686 -13.754 -7.526 1.00 0.00 O ATOM 88 CB GLU A 7 8.726 -10.962 -9.132 1.00 0.00 C ATOM 89 CG GLU A 7 9.689 -11.980 -9.727 1.00 0.00 C ATOM 90 CD GLU A 7 10.504 -11.321 -10.840 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.004 -10.231 -10.616 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.612 -11.917 -11.900 1.00 0.00 O ATOM 0 H GLU A 7 10.160 -11.622 -6.980 1.00 0.00 H new ATOM 0 HA GLU A 7 7.253 -10.922 -7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.896 -10.801 -9.820 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.234 -10.005 -9.016 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.354 -12.363 -8.953 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.136 -12.832 -10.122 1.00 0.00 H new ATOM 99 N GLY A 8 6.634 -13.229 -8.135 1.00 0.00 N ATOM 100 CA GLY A 8 6.226 -14.660 -8.204 1.00 0.00 C ATOM 101 C GLY A 8 4.715 -14.827 -8.000 1.00 0.00 C ATOM 102 O GLY A 8 3.917 -14.320 -8.765 1.00 0.00 O ATOM 0 H GLY A 8 5.902 -12.558 -8.368 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.511 -15.074 -9.171 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.761 -15.229 -7.444 1.00 0.00 H new ATOM 106 N THR A 9 4.317 -15.572 -6.997 1.00 0.00 N ATOM 107 CA THR A 9 2.867 -15.815 -6.769 1.00 0.00 C ATOM 108 C THR A 9 2.577 -16.125 -5.277 1.00 0.00 C ATOM 109 O THR A 9 1.568 -16.721 -4.955 1.00 0.00 O ATOM 110 CB THR A 9 2.612 -17.067 -7.598 1.00 0.00 C ATOM 111 OG1 THR A 9 2.878 -16.788 -8.966 1.00 0.00 O ATOM 112 CG2 THR A 9 1.161 -17.547 -7.444 1.00 0.00 C ATOM 0 H THR A 9 4.940 -16.022 -6.327 1.00 0.00 H new ATOM 0 HA THR A 9 2.248 -14.958 -7.033 1.00 0.00 H new ATOM 0 HB THR A 9 3.273 -17.857 -7.242 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.913 -15.818 -9.101 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.008 -18.442 -8.047 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.963 -17.776 -6.397 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.481 -16.764 -7.779 1.00 0.00 H new ATOM 120 N ASN A 10 3.464 -15.778 -4.366 1.00 0.00 N ATOM 121 CA ASN A 10 3.228 -16.126 -2.919 1.00 0.00 C ATOM 122 C ASN A 10 2.157 -15.262 -2.260 1.00 0.00 C ATOM 123 O ASN A 10 1.661 -15.577 -1.195 1.00 0.00 O ATOM 124 CB ASN A 10 4.579 -15.926 -2.247 1.00 0.00 C ATOM 125 CG ASN A 10 4.543 -16.520 -0.829 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.608 -17.722 -0.671 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.426 -15.736 0.218 1.00 0.00 N ATOM 0 H ASN A 10 4.331 -15.275 -4.557 1.00 0.00 H new ATOM 0 HA ASN A 10 2.853 -17.145 -2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.363 -16.406 -2.833 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.820 -14.864 -2.201 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.390 -16.138 1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.371 -14.725 0.094 1.00 0.00 H new ATOM 134 N CYS A 11 1.775 -14.211 -2.890 1.00 0.00 N ATOM 135 CA CYS A 11 0.700 -13.341 -2.325 1.00 0.00 C ATOM 136 C CYS A 11 -0.424 -13.226 -3.312 1.00 0.00 C ATOM 137 O CYS A 11 -1.189 -12.280 -3.301 1.00 0.00 O ATOM 138 CB CYS A 11 1.344 -11.981 -2.055 1.00 0.00 C ATOM 139 SG CYS A 11 2.306 -12.047 -0.519 1.00 0.00 S ATOM 0 H CYS A 11 2.156 -13.900 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 11 0.281 -13.751 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.991 -11.703 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.574 -11.213 -1.979 1.00 0.00 H new ATOM 144 N GLY A 12 -0.531 -14.183 -4.169 1.00 0.00 N ATOM 145 CA GLY A 12 -1.614 -14.121 -5.159 1.00 0.00 C ATOM 146 C GLY A 12 -1.293 -13.035 -6.184 1.00 0.00 C ATOM 147 O GLY A 12 -2.162 -12.547 -6.880 1.00 0.00 O ATOM 0 H GLY A 12 0.079 -14.998 -4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.725 -15.085 -5.655 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.562 -13.905 -4.666 1.00 0.00 H new ATOM 151 N LYS A 13 -0.050 -12.634 -6.261 1.00 0.00 N ATOM 152 CA LYS A 13 0.332 -11.558 -7.211 1.00 0.00 C ATOM 153 C LYS A 13 0.658 -12.128 -8.580 1.00 0.00 C ATOM 154 O LYS A 13 1.674 -11.846 -9.178 1.00 0.00 O ATOM 155 CB LYS A 13 1.534 -10.904 -6.572 1.00 0.00 C ATOM 156 CG LYS A 13 2.788 -11.766 -6.746 1.00 0.00 C ATOM 157 CD LYS A 13 3.847 -11.323 -5.746 1.00 0.00 C ATOM 158 CE LYS A 13 5.016 -12.304 -5.762 1.00 0.00 C ATOM 159 NZ LYS A 13 4.850 -13.106 -4.522 1.00 0.00 N ATOM 0 H LYS A 13 0.716 -13.010 -5.703 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.474 -10.845 -7.383 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.698 -9.923 -7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.343 -10.744 -5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.544 -12.817 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.170 -11.672 -7.763 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.198 -10.321 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.417 -11.272 -4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.991 -12.936 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.972 -11.781 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.187 -14.076 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.402 -12.675 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.845 -13.130 -4.256 1.00 0.00 H new ATOM 173 N VAL A 14 -0.237 -12.904 -9.079 1.00 0.00 N ATOM 174 CA VAL A 14 -0.053 -13.492 -10.437 1.00 0.00 C ATOM 175 C VAL A 14 -0.122 -12.356 -11.466 1.00 0.00 C ATOM 176 O VAL A 14 -1.175 -11.795 -11.703 1.00 0.00 O ATOM 177 CB VAL A 14 -1.224 -14.472 -10.607 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.329 -14.925 -12.070 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.024 -15.703 -9.706 1.00 0.00 C ATOM 0 H VAL A 14 -1.103 -13.167 -8.609 1.00 0.00 H new ATOM 0 HA VAL A 14 0.901 -14.002 -10.570 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.143 -13.962 -10.320 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.163 -15.619 -12.177 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.495 -14.057 -12.709 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.404 -15.421 -12.365 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.861 -16.389 -9.836 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.096 -16.206 -9.978 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.973 -15.387 -8.664 1.00 0.00 H new ATOM 189 N GLY A 15 0.982 -12.000 -12.074 1.00 0.00 N ATOM 190 CA GLY A 15 0.943 -10.884 -13.076 1.00 0.00 C ATOM 191 C GLY A 15 1.469 -9.585 -12.444 1.00 0.00 C ATOM 192 O GLY A 15 1.902 -8.687 -13.140 1.00 0.00 O ATOM 0 H GLY A 15 1.897 -12.425 -11.925 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.547 -11.145 -13.945 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.078 -10.738 -13.429 1.00 0.00 H new ATOM 196 N LYS A 16 1.453 -9.474 -11.134 1.00 0.00 N ATOM 197 CA LYS A 16 1.974 -8.230 -10.488 1.00 0.00 C ATOM 198 C LYS A 16 3.131 -8.607 -9.537 1.00 0.00 C ATOM 199 O LYS A 16 3.867 -9.532 -9.826 1.00 0.00 O ATOM 200 CB LYS A 16 0.793 -7.611 -9.752 1.00 0.00 C ATOM 201 CG LYS A 16 -0.393 -7.417 -10.710 1.00 0.00 C ATOM 202 CD LYS A 16 -1.555 -6.741 -9.969 1.00 0.00 C ATOM 203 CE LYS A 16 -2.639 -7.777 -9.660 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.508 -7.793 -10.870 1.00 0.00 N ATOM 0 H LYS A 16 1.104 -10.186 -10.492 1.00 0.00 H new ATOM 0 HA LYS A 16 2.376 -7.512 -11.203 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.497 -8.252 -8.922 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.085 -6.651 -9.325 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.089 -6.808 -11.561 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.714 -8.381 -11.106 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.196 -6.289 -9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.969 -5.937 -10.577 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.205 -8.759 -9.472 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.206 -7.503 -8.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.277 -8.480 -10.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.912 -6.846 -11.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.943 -8.064 -11.700 1.00 0.00 H new ATOM 218 N TYR A 17 3.336 -7.927 -8.419 1.00 0.00 N ATOM 219 CA TYR A 17 4.484 -8.324 -7.537 1.00 0.00 C ATOM 220 C TYR A 17 4.135 -8.089 -6.047 1.00 0.00 C ATOM 221 O TYR A 17 3.057 -7.613 -5.738 1.00 0.00 O ATOM 222 CB TYR A 17 5.656 -7.455 -7.979 1.00 0.00 C ATOM 223 CG TYR A 17 5.774 -7.466 -9.486 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.058 -6.564 -10.286 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.614 -8.399 -10.076 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.199 -6.612 -11.680 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.759 -8.451 -11.457 1.00 0.00 C ATOM 228 CZ TYR A 17 6.051 -7.556 -12.267 1.00 0.00 C ATOM 229 OH TYR A 17 6.191 -7.605 -13.638 1.00 0.00 O ATOM 0 H TYR A 17 2.775 -7.140 -8.092 1.00 0.00 H new ATOM 0 HA TYR A 17 4.722 -9.384 -7.628 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.515 -6.434 -7.625 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.580 -7.822 -7.532 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.402 -5.837 -9.831 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.161 -9.093 -9.455 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.650 -5.920 -12.302 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.417 -9.181 -11.905 1.00 0.00 H new ATOM 0 HH TYR A 17 6.820 -8.317 -13.877 1.00 0.00 H new ATOM 239 N CYS A 18 5.016 -8.434 -5.109 1.00 0.00 N ATOM 240 CA CYS A 18 4.672 -8.242 -3.670 1.00 0.00 C ATOM 241 C CYS A 18 5.869 -7.690 -2.899 1.00 0.00 C ATOM 242 O CYS A 18 6.994 -7.772 -3.343 1.00 0.00 O ATOM 243 CB CYS A 18 4.319 -9.649 -3.167 1.00 0.00 C ATOM 244 SG CYS A 18 2.769 -10.182 -3.920 1.00 0.00 S ATOM 0 H CYS A 18 5.938 -8.832 -5.289 1.00 0.00 H new ATOM 0 HA CYS A 18 3.857 -7.532 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.117 -10.348 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.227 -9.647 -2.081 1.00 0.00 H new ATOM 249 N CYS A 19 5.633 -7.127 -1.747 1.00 0.00 N ATOM 250 CA CYS A 19 6.748 -6.571 -0.943 1.00 0.00 C ATOM 251 C CYS A 19 6.623 -6.976 0.535 1.00 0.00 C ATOM 252 O CYS A 19 5.594 -6.777 1.167 1.00 0.00 O ATOM 253 CB CYS A 19 6.640 -5.052 -1.119 1.00 0.00 C ATOM 254 SG CYS A 19 4.908 -4.552 -1.018 1.00 0.00 S ATOM 0 H CYS A 19 4.708 -7.029 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 19 7.717 -6.949 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.221 -4.544 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.059 -4.757 -2.081 1.00 0.00 H new ATOM 353 N CYS A 26 3.290 -9.280 3.324 1.00 0.00 N ATOM 354 CA CYS A 26 2.707 -9.729 2.013 1.00 0.00 C ATOM 355 C CYS A 26 1.787 -8.641 1.429 1.00 0.00 C ATOM 356 O CYS A 26 0.580 -8.789 1.403 1.00 0.00 O ATOM 357 CB CYS A 26 1.891 -10.998 2.340 1.00 0.00 C ATOM 358 SG CYS A 26 0.942 -11.509 0.881 1.00 0.00 S ATOM 0 HA CYS A 26 3.483 -9.922 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.559 -11.801 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.217 -10.803 3.174 1.00 0.00 H new ATOM 363 N VAL A 27 2.347 -7.552 0.951 1.00 0.00 N ATOM 364 CA VAL A 27 1.496 -6.471 0.359 1.00 0.00 C ATOM 365 C VAL A 27 1.824 -6.364 -1.124 1.00 0.00 C ATOM 366 O VAL A 27 2.943 -6.099 -1.495 1.00 0.00 O ATOM 367 CB VAL A 27 1.902 -5.191 1.087 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.081 -4.023 0.543 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.639 -5.348 2.587 1.00 0.00 C ATOM 0 H VAL A 27 3.350 -7.367 0.946 1.00 0.00 H new ATOM 0 HA VAL A 27 0.428 -6.661 0.463 1.00 0.00 H new ATOM 0 HB VAL A 27 2.963 -4.999 0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.366 -3.106 1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.269 -3.912 -0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.021 -4.216 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.929 -4.434 3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.578 -5.538 2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.222 -6.184 2.973 1.00 0.00 H new ATOM 379 N CYS A 28 0.873 -6.612 -1.981 1.00 0.00 N ATOM 380 CA CYS A 28 1.191 -6.585 -3.437 1.00 0.00 C ATOM 381 C CYS A 28 0.450 -5.494 -4.197 1.00 0.00 C ATOM 382 O CYS A 28 -0.541 -4.950 -3.751 1.00 0.00 O ATOM 383 CB CYS A 28 0.745 -7.962 -3.932 1.00 0.00 C ATOM 384 SG CYS A 28 1.369 -9.240 -2.821 1.00 0.00 S ATOM 0 H CYS A 28 -0.095 -6.829 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 28 2.247 -6.370 -3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.343 -8.007 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.115 -8.133 -4.943 1.00 0.00 H new ATOM 389 N TYR A 29 0.950 -5.186 -5.365 1.00 0.00 N ATOM 390 CA TYR A 29 0.332 -4.148 -6.216 1.00 0.00 C ATOM 391 C TYR A 29 0.571 -4.502 -7.675 1.00 0.00 C ATOM 392 O TYR A 29 1.279 -5.438 -7.973 1.00 0.00 O ATOM 393 CB TYR A 29 1.090 -2.882 -5.938 1.00 0.00 C ATOM 394 CG TYR A 29 0.949 -2.460 -4.520 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.762 -3.033 -3.555 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.043 -1.462 -4.186 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.671 -2.610 -2.234 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.061 -1.033 -2.867 1.00 0.00 C ATOM 399 CZ TYR A 29 0.756 -1.606 -1.882 1.00 0.00 C ATOM 400 OH TYR A 29 0.662 -1.182 -0.572 1.00 0.00 O ATOM 0 H TYR A 29 1.779 -5.625 -5.766 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.736 -4.057 -6.020 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.144 -3.030 -6.171 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.727 -2.089 -6.592 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.465 -3.806 -3.829 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.580 -1.020 -4.949 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.304 -3.054 -1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.769 -0.261 -2.602 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.020 -0.481 -0.503 1.00 0.00 H new ATOM 410 N ASP A 30 0.016 -3.757 -8.589 1.00 0.00 N ATOM 411 CA ASP A 30 0.252 -4.063 -10.021 1.00 0.00 C ATOM 412 C ASP A 30 1.585 -3.490 -10.515 1.00 0.00 C ATOM 413 O ASP A 30 2.315 -4.142 -11.235 1.00 0.00 O ATOM 414 CB ASP A 30 -0.933 -3.463 -10.765 1.00 0.00 C ATOM 415 CG ASP A 30 -0.759 -1.950 -10.925 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.059 -1.547 -11.839 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.329 -1.220 -10.130 1.00 0.00 O ATOM 0 H ASP A 30 -0.587 -2.955 -8.405 1.00 0.00 H new ATOM 0 HA ASP A 30 0.327 -5.137 -10.191 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.028 -3.929 -11.746 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.854 -3.673 -10.222 1.00 0.00 H new ATOM 422 N SER A 31 1.915 -2.287 -10.134 1.00 0.00 N ATOM 423 CA SER A 31 3.218 -1.703 -10.593 1.00 0.00 C ATOM 424 C SER A 31 4.339 -2.236 -9.702 1.00 0.00 C ATOM 425 O SER A 31 4.351 -1.946 -8.528 1.00 0.00 O ATOM 426 CB SER A 31 3.066 -0.197 -10.456 1.00 0.00 C ATOM 427 OG SER A 31 1.764 0.186 -10.882 1.00 0.00 O ATOM 0 H SER A 31 1.351 -1.686 -9.533 1.00 0.00 H new ATOM 0 HA SER A 31 3.465 -1.968 -11.621 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.225 0.103 -9.420 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.821 0.312 -11.055 1.00 0.00 H new ATOM 0 HG SER A 31 1.365 -0.539 -11.406 1.00 0.00 H new ATOM 433 N LYS A 32 5.286 -3.007 -10.207 1.00 0.00 N ATOM 434 CA LYS A 32 6.370 -3.498 -9.293 1.00 0.00 C ATOM 435 C LYS A 32 6.895 -2.264 -8.540 1.00 0.00 C ATOM 436 O LYS A 32 7.206 -2.305 -7.364 1.00 0.00 O ATOM 437 CB LYS A 32 7.444 -4.166 -10.200 1.00 0.00 C ATOM 438 CG LYS A 32 8.335 -3.122 -10.888 1.00 0.00 C ATOM 439 CD LYS A 32 9.605 -3.812 -11.426 1.00 0.00 C ATOM 440 CE LYS A 32 9.265 -4.535 -12.744 1.00 0.00 C ATOM 441 NZ LYS A 32 10.585 -4.894 -13.336 1.00 0.00 N ATOM 0 H LYS A 32 5.352 -3.307 -11.180 1.00 0.00 H new ATOM 0 HA LYS A 32 6.046 -4.233 -8.556 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.062 -4.834 -9.600 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.952 -4.779 -10.955 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.793 -2.645 -11.704 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.605 -2.336 -10.183 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.391 -3.076 -11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.985 -4.524 -10.694 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.659 -5.423 -12.563 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.694 -3.890 -13.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.438 -5.391 -14.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.137 -4.029 -13.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.103 -5.513 -12.680 1.00 0.00 H new ATOM 455 N ALA A 33 6.925 -1.137 -9.213 1.00 0.00 N ATOM 456 CA ALA A 33 7.334 0.114 -8.557 1.00 0.00 C ATOM 457 C ALA A 33 6.406 0.381 -7.379 1.00 0.00 C ATOM 458 O ALA A 33 6.860 0.683 -6.309 1.00 0.00 O ATOM 459 CB ALA A 33 7.161 1.200 -9.617 1.00 0.00 C ATOM 0 H ALA A 33 6.678 -1.045 -10.198 1.00 0.00 H new ATOM 0 HA ALA A 33 8.357 0.078 -8.182 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.448 2.165 -9.199 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.793 0.974 -10.476 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.119 1.237 -9.933 1.00 0.00 H new ATOM 465 N ILE A 34 5.102 0.257 -7.549 1.00 0.00 N ATOM 466 CA ILE A 34 4.205 0.497 -6.405 1.00 0.00 C ATOM 467 C ILE A 34 4.580 -0.433 -5.268 1.00 0.00 C ATOM 468 O ILE A 34 4.379 -0.150 -4.109 1.00 0.00 O ATOM 469 CB ILE A 34 2.833 0.240 -6.954 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.393 1.467 -7.752 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.851 0.002 -5.810 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.885 1.423 -7.918 1.00 0.00 C ATOM 0 H ILE A 34 4.643 0.003 -8.424 1.00 0.00 H new ATOM 0 HA ILE A 34 4.267 1.502 -5.989 1.00 0.00 H new ATOM 0 HB ILE A 34 2.851 -0.642 -7.594 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.690 2.380 -7.236 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.880 1.479 -8.727 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.857 -0.184 -6.217 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.173 -0.862 -5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.821 0.882 -5.167 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.556 2.293 -8.486 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.604 0.514 -8.451 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.411 1.430 -6.937 1.00 0.00 H new ATOM 484 N CYS A 35 5.163 -1.527 -5.608 1.00 0.00 N ATOM 485 CA CYS A 35 5.614 -2.477 -4.547 1.00 0.00 C ATOM 486 C CYS A 35 6.624 -1.722 -3.694 1.00 0.00 C ATOM 487 O CYS A 35 6.371 -1.416 -2.561 1.00 0.00 O ATOM 488 CB CYS A 35 6.288 -3.666 -5.249 1.00 0.00 C ATOM 489 SG CYS A 35 7.000 -4.772 -4.001 1.00 0.00 S ATOM 0 H CYS A 35 5.353 -1.817 -6.567 1.00 0.00 H new ATOM 0 HA CYS A 35 4.796 -2.843 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.561 -4.205 -5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.067 -3.311 -5.924 1.00 0.00 H new ATOM 494 N ASN A 36 7.752 -1.372 -4.245 1.00 0.00 N ATOM 495 CA ASN A 36 8.744 -0.582 -3.435 1.00 0.00 C ATOM 496 C ASN A 36 8.091 0.707 -2.877 1.00 0.00 C ATOM 497 O ASN A 36 8.147 0.990 -1.696 1.00 0.00 O ATOM 498 CB ASN A 36 9.876 -0.226 -4.422 1.00 0.00 C ATOM 499 CG ASN A 36 10.884 0.698 -3.734 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.723 1.903 -3.739 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.923 0.180 -3.139 1.00 0.00 N ATOM 0 H ASN A 36 8.034 -1.589 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 36 9.109 -1.147 -2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.373 -1.134 -4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.463 0.262 -5.304 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.601 0.786 -2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.057 -0.831 -3.135 1.00 0.00 H new ATOM 508 N LYS A 37 7.519 1.496 -3.742 1.00 0.00 N ATOM 509 CA LYS A 37 6.891 2.801 -3.355 1.00 0.00 C ATOM 510 C LYS A 37 5.704 2.693 -2.378 1.00 0.00 C ATOM 511 O LYS A 37 5.827 2.976 -1.205 1.00 0.00 O ATOM 512 CB LYS A 37 6.411 3.379 -4.684 1.00 0.00 C ATOM 513 CG LYS A 37 6.055 4.866 -4.523 1.00 0.00 C ATOM 514 CD LYS A 37 4.703 5.008 -3.816 1.00 0.00 C ATOM 515 CE LYS A 37 4.030 6.320 -4.239 1.00 0.00 C ATOM 516 NZ LYS A 37 4.817 7.389 -3.566 1.00 0.00 N ATOM 0 H LYS A 37 7.456 1.286 -4.738 1.00 0.00 H new ATOM 0 HA LYS A 37 7.615 3.412 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.188 3.264 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.540 2.826 -5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.830 5.374 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.016 5.347 -5.500 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.061 4.163 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.844 4.993 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.046 6.441 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.985 6.345 -3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.170 8.044 -3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.460 6.961 -2.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.372 7.910 -4.275 1.00 0.00 H new ATOM 530 N ASN A 38 4.538 2.347 -2.878 1.00 0.00 N ATOM 531 CA ASN A 38 3.327 2.283 -2.042 1.00 0.00 C ATOM 532 C ASN A 38 3.453 1.302 -0.905 1.00 0.00 C ATOM 533 O ASN A 38 2.847 1.463 0.137 1.00 0.00 O ATOM 534 CB ASN A 38 2.275 1.846 -3.020 1.00 0.00 C ATOM 535 CG ASN A 38 1.828 3.040 -3.857 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.074 3.876 -3.399 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.306 3.175 -5.054 1.00 0.00 N ATOM 0 H ASN A 38 4.388 2.103 -3.857 1.00 0.00 H new ATOM 0 HA ASN A 38 3.110 3.232 -1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.669 1.062 -3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.423 1.422 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.050 3.986 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.938 2.470 -5.433 1.00 0.00 H new ATOM 544 N CYS A 39 4.212 0.279 -1.095 1.00 0.00 N ATOM 545 CA CYS A 39 4.347 -0.734 0.006 1.00 0.00 C ATOM 546 C CYS A 39 4.697 -0.065 1.342 1.00 0.00 C ATOM 547 O CYS A 39 4.401 -0.588 2.399 1.00 0.00 O ATOM 548 CB CYS A 39 5.473 -1.663 -0.401 1.00 0.00 C ATOM 549 SG CYS A 39 4.921 -2.686 -1.785 1.00 0.00 S ATOM 0 H CYS A 39 4.744 0.086 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 39 3.406 -1.265 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.352 -1.086 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.764 -2.293 0.440 1.00 0.00 H new