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 180:sc= -0.639 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.0872 USER MOD Single : A 10 ASN : amide:sc=-0.00128 X(o=-0.0013,f=-0.0013) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.201 (180deg=-1.41!) 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=-0.00417 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.0074) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.82 F(o=-6.7!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.708 -5.319 -3.035 1.00 0.00 N ATOM 54 CA CYS A 5 10.641 -5.836 -3.964 1.00 0.00 C ATOM 55 C CYS A 5 11.087 -7.155 -4.590 1.00 0.00 C ATOM 56 O CYS A 5 12.217 -7.309 -5.009 1.00 0.00 O ATOM 57 CB CYS A 5 10.426 -4.769 -5.042 1.00 0.00 C ATOM 58 SG CYS A 5 8.826 -5.053 -5.854 1.00 0.00 S ATOM 0 HA CYS A 5 9.712 -6.026 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.449 -3.775 -4.596 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.231 -4.809 -5.775 1.00 0.00 H new ATOM 63 N TYR A 6 10.192 -8.095 -4.675 1.00 0.00 N ATOM 64 CA TYR A 6 10.529 -9.408 -5.296 1.00 0.00 C ATOM 65 C TYR A 6 9.354 -9.834 -6.175 1.00 0.00 C ATOM 66 O TYR A 6 8.273 -9.284 -6.065 1.00 0.00 O ATOM 67 CB TYR A 6 10.797 -10.381 -4.130 1.00 0.00 C ATOM 68 CG TYR A 6 9.528 -10.804 -3.442 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.829 -11.916 -3.911 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.072 -10.107 -2.325 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.664 -12.333 -3.262 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.902 -10.518 -1.673 1.00 0.00 C ATOM 73 CZ TYR A 6 7.197 -11.633 -2.144 1.00 0.00 C ATOM 74 OH TYR A 6 6.046 -12.044 -1.503 1.00 0.00 O ATOM 0 H TYR A 6 9.233 -8.012 -4.339 1.00 0.00 H new ATOM 0 HA TYR A 6 11.410 -9.377 -5.937 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.316 -11.263 -4.506 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.460 -9.906 -3.407 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.188 -12.455 -4.776 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.620 -9.250 -1.962 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.124 -13.196 -3.623 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.545 -9.977 -0.810 1.00 0.00 H new ATOM 0 HH TYR A 6 5.863 -11.449 -0.746 1.00 0.00 H new ATOM 84 N GLU A 7 9.544 -10.762 -7.071 1.00 0.00 N ATOM 85 CA GLU A 7 8.409 -11.135 -7.962 1.00 0.00 C ATOM 86 C GLU A 7 8.091 -12.623 -7.865 1.00 0.00 C ATOM 87 O GLU A 7 8.950 -13.446 -7.615 1.00 0.00 O ATOM 88 CB GLU A 7 8.899 -10.771 -9.370 1.00 0.00 C ATOM 89 CG GLU A 7 9.845 -11.825 -9.926 1.00 0.00 C ATOM 90 CD GLU A 7 10.615 -11.246 -11.115 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.978 -10.684 -11.992 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.828 -11.375 -11.130 1.00 0.00 O ATOM 0 H GLU A 7 10.416 -11.269 -7.224 1.00 0.00 H new ATOM 0 HA GLU A 7 7.488 -10.619 -7.692 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.043 -10.662 -10.036 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.405 -9.806 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.541 -12.149 -9.152 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.283 -12.705 -10.238 1.00 0.00 H new ATOM 99 N GLY A 8 6.851 -12.965 -8.086 1.00 0.00 N ATOM 100 CA GLY A 8 6.451 -14.397 -8.034 1.00 0.00 C ATOM 101 C GLY A 8 4.961 -14.554 -7.704 1.00 0.00 C ATOM 102 O GLY A 8 4.105 -14.072 -8.418 1.00 0.00 O ATOM 0 H GLY A 8 6.097 -12.312 -8.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.664 -14.870 -8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.047 -14.915 -7.283 1.00 0.00 H new ATOM 106 N THR A 9 4.648 -15.262 -6.646 1.00 0.00 N ATOM 107 CA THR A 9 3.225 -15.497 -6.290 1.00 0.00 C ATOM 108 C THR A 9 3.075 -15.771 -4.772 1.00 0.00 C ATOM 109 O THR A 9 2.151 -16.441 -4.354 1.00 0.00 O ATOM 110 CB THR A 9 2.900 -16.768 -7.057 1.00 0.00 C ATOM 111 OG1 THR A 9 3.101 -16.546 -8.447 1.00 0.00 O ATOM 112 CG2 THR A 9 1.450 -17.207 -6.810 1.00 0.00 C ATOM 0 H THR A 9 5.326 -15.687 -6.014 1.00 0.00 H new ATOM 0 HA THR A 9 2.582 -14.648 -6.523 1.00 0.00 H new ATOM 0 HB THR A 9 3.561 -17.561 -6.707 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.115 -15.583 -8.626 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.245 -18.119 -7.371 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.303 -17.395 -5.746 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.771 -16.420 -7.137 1.00 0.00 H new ATOM 120 N ASN A 10 3.994 -15.317 -3.945 1.00 0.00 N ATOM 121 CA ASN A 10 3.898 -15.636 -2.474 1.00 0.00 C ATOM 122 C ASN A 10 2.804 -14.850 -1.756 1.00 0.00 C ATOM 123 O ASN A 10 2.412 -15.185 -0.655 1.00 0.00 O ATOM 124 CB ASN A 10 5.271 -15.301 -1.912 1.00 0.00 C ATOM 125 CG ASN A 10 5.392 -15.852 -0.483 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.574 -17.039 -0.302 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.281 -15.051 0.552 1.00 0.00 N ATOM 0 H ASN A 10 4.796 -14.748 -4.217 1.00 0.00 H new ATOM 0 HA ASN A 10 3.623 -16.680 -2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.048 -15.729 -2.545 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.421 -14.221 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.348 -15.427 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.128 -14.053 0.410 1.00 0.00 H new ATOM 134 N CYS A 11 2.286 -13.853 -2.376 1.00 0.00 N ATOM 135 CA CYS A 11 1.176 -13.070 -1.751 1.00 0.00 C ATOM 136 C CYS A 11 -0.028 -13.112 -2.646 1.00 0.00 C ATOM 137 O CYS A 11 -0.878 -12.241 -2.617 1.00 0.00 O ATOM 138 CB CYS A 11 1.691 -11.639 -1.578 1.00 0.00 C ATOM 139 SG CYS A 11 2.771 -11.529 -0.122 1.00 0.00 S ATOM 0 H CYS A 11 2.575 -13.530 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 11 0.880 -13.480 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.238 -11.332 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.851 -10.954 -1.468 1.00 0.00 H new ATOM 144 N GLY A 12 -0.110 -14.121 -3.446 1.00 0.00 N ATOM 145 CA GLY A 12 -1.268 -14.215 -4.348 1.00 0.00 C ATOM 146 C GLY A 12 -1.126 -13.169 -5.453 1.00 0.00 C ATOM 147 O GLY A 12 -2.078 -12.822 -6.125 1.00 0.00 O ATOM 0 H GLY A 12 0.569 -14.879 -3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.328 -15.214 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.192 -14.053 -3.793 1.00 0.00 H new ATOM 151 N LYS A 13 0.061 -12.649 -5.626 1.00 0.00 N ATOM 152 CA LYS A 13 0.288 -11.606 -6.657 1.00 0.00 C ATOM 153 C LYS A 13 0.627 -12.235 -7.996 1.00 0.00 C ATOM 154 O LYS A 13 1.614 -11.927 -8.631 1.00 0.00 O ATOM 155 CB LYS A 13 1.432 -10.787 -6.106 1.00 0.00 C ATOM 156 CG LYS A 13 2.764 -11.524 -6.275 1.00 0.00 C ATOM 157 CD LYS A 13 3.805 -10.919 -5.346 1.00 0.00 C ATOM 158 CE LYS A 13 5.203 -11.191 -5.893 1.00 0.00 C ATOM 159 NZ LYS A 13 5.603 -12.478 -5.267 1.00 0.00 N ATOM 0 H LYS A 13 0.888 -12.908 -5.089 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.593 -10.993 -6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.476 -9.826 -6.618 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.259 -10.578 -5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.636 -12.583 -6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.101 -11.454 -7.309 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.643 -9.845 -5.253 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.706 -11.344 -4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.197 -11.264 -6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.895 -10.390 -5.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.446 -12.851 -5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.818 -12.323 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.825 -13.162 -5.353 1.00 0.00 H new ATOM 173 N VAL A 14 -0.221 -13.100 -8.427 1.00 0.00 N ATOM 174 CA VAL A 14 -0.018 -13.763 -9.747 1.00 0.00 C ATOM 175 C VAL A 14 -0.157 -12.706 -10.849 1.00 0.00 C ATOM 176 O VAL A 14 -1.242 -12.227 -11.119 1.00 0.00 O ATOM 177 CB VAL A 14 -1.136 -14.817 -9.834 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.266 -15.352 -11.270 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.828 -15.986 -8.885 1.00 0.00 C ATOM 0 H VAL A 14 -1.060 -13.388 -7.924 1.00 0.00 H new ATOM 0 HA VAL A 14 0.963 -14.225 -9.860 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.075 -14.345 -9.545 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.062 -16.096 -11.310 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.504 -14.529 -11.945 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.325 -15.810 -11.574 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.623 -16.728 -8.952 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.120 -16.444 -9.167 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.762 -15.616 -7.862 1.00 0.00 H new ATOM 189 N GLY A 15 0.925 -12.330 -11.488 1.00 0.00 N ATOM 190 CA GLY A 15 0.818 -11.294 -12.566 1.00 0.00 C ATOM 191 C GLY A 15 1.301 -9.933 -12.038 1.00 0.00 C ATOM 192 O GLY A 15 1.703 -9.079 -12.805 1.00 0.00 O ATOM 0 H GLY A 15 1.864 -12.688 -11.314 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.415 -11.591 -13.428 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.215 -11.216 -12.905 1.00 0.00 H new ATOM 196 N LYS A 16 1.288 -9.721 -10.741 1.00 0.00 N ATOM 197 CA LYS A 16 1.776 -8.414 -10.201 1.00 0.00 C ATOM 198 C LYS A 16 3.052 -8.662 -9.363 1.00 0.00 C ATOM 199 O LYS A 16 3.817 -9.552 -9.684 1.00 0.00 O ATOM 200 CB LYS A 16 0.636 -7.844 -9.365 1.00 0.00 C ATOM 201 CG LYS A 16 -0.659 -7.767 -10.193 1.00 0.00 C ATOM 202 CD LYS A 16 -1.769 -7.125 -9.351 1.00 0.00 C ATOM 203 CE LYS A 16 -2.467 -8.203 -8.518 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.687 -7.539 -7.977 1.00 0.00 N ATOM 0 H LYS A 16 0.964 -10.389 -10.042 1.00 0.00 H new ATOM 0 HA LYS A 16 2.044 -7.705 -10.984 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.475 -8.468 -8.486 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.903 -6.850 -9.005 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.490 -7.183 -11.098 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.960 -8.765 -10.510 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.348 -6.361 -8.697 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.490 -6.628 -9.999 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.726 -9.068 -9.128 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.823 -8.561 -7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.220 -8.215 -7.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.409 -6.723 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.284 -7.215 -8.765 1.00 0.00 H new ATOM 218 N TYR A 17 3.320 -7.910 -8.305 1.00 0.00 N ATOM 219 CA TYR A 17 4.574 -8.178 -7.525 1.00 0.00 C ATOM 220 C TYR A 17 4.345 -7.883 -6.024 1.00 0.00 C ATOM 221 O TYR A 17 3.277 -7.431 -5.645 1.00 0.00 O ATOM 222 CB TYR A 17 5.630 -7.254 -8.117 1.00 0.00 C ATOM 223 CG TYR A 17 5.639 -7.367 -9.625 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.761 -6.622 -10.423 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.542 -8.238 -10.218 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.799 -6.764 -11.818 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.588 -8.381 -11.599 1.00 0.00 C ATOM 228 CZ TYR A 17 5.716 -7.645 -12.406 1.00 0.00 C ATOM 229 OH TYR A 17 5.757 -7.787 -13.778 1.00 0.00 O ATOM 0 H TYR A 17 2.739 -7.145 -7.961 1.00 0.00 H new ATOM 0 HA TYR A 17 4.884 -9.221 -7.591 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.428 -6.224 -7.824 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.612 -7.511 -7.720 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.058 -5.941 -9.966 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.216 -8.811 -9.599 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.122 -6.195 -12.438 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.297 -9.060 -12.049 1.00 0.00 H new ATOM 0 HH TYR A 17 6.450 -8.436 -14.019 1.00 0.00 H new ATOM 239 N CYS A 18 5.316 -8.144 -5.152 1.00 0.00 N ATOM 240 CA CYS A 18 5.087 -7.890 -3.696 1.00 0.00 C ATOM 241 C CYS A 18 6.307 -7.221 -3.060 1.00 0.00 C ATOM 242 O CYS A 18 7.394 -7.257 -3.589 1.00 0.00 O ATOM 243 CB CYS A 18 4.874 -9.283 -3.080 1.00 0.00 C ATOM 244 SG CYS A 18 3.237 -9.900 -3.517 1.00 0.00 S ATOM 0 H CYS A 18 6.235 -8.515 -5.393 1.00 0.00 H new ATOM 0 HA CYS A 18 4.240 -7.224 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.640 -9.971 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.976 -9.231 -1.996 1.00 0.00 H new ATOM 249 N CYS A 19 6.122 -6.620 -1.919 1.00 0.00 N ATOM 250 CA CYS A 19 7.248 -5.955 -1.219 1.00 0.00 C ATOM 251 C CYS A 19 7.226 -6.306 0.276 1.00 0.00 C ATOM 252 O CYS A 19 6.379 -5.841 1.029 1.00 0.00 O ATOM 253 CB CYS A 19 7.040 -4.454 -1.453 1.00 0.00 C ATOM 254 SG CYS A 19 5.295 -4.033 -1.270 1.00 0.00 S ATOM 0 H CYS A 19 5.225 -6.562 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 19 8.220 -6.278 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.637 -3.881 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.385 -4.182 -2.451 1.00 0.00 H new ATOM 353 N CYS A 26 4.160 -8.553 3.543 1.00 0.00 N ATOM 354 CA CYS A 26 3.487 -9.011 2.275 1.00 0.00 C ATOM 355 C CYS A 26 2.595 -7.897 1.698 1.00 0.00 C ATOM 356 O CYS A 26 1.384 -7.968 1.780 1.00 0.00 O ATOM 357 CB CYS A 26 2.621 -10.228 2.673 1.00 0.00 C ATOM 358 SG CYS A 26 1.557 -10.698 1.276 1.00 0.00 S ATOM 0 HA CYS A 26 4.220 -9.265 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.259 -11.065 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.011 -9.985 3.543 1.00 0.00 H new ATOM 363 N VAL A 27 3.170 -6.871 1.104 1.00 0.00 N ATOM 364 CA VAL A 27 2.313 -5.789 0.525 1.00 0.00 C ATOM 365 C VAL A 27 2.490 -5.792 -0.987 1.00 0.00 C ATOM 366 O VAL A 27 3.548 -5.505 -1.495 1.00 0.00 O ATOM 367 CB VAL A 27 2.835 -4.487 1.121 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.975 -3.332 0.610 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.755 -4.551 2.649 1.00 0.00 C ATOM 0 H VAL A 27 4.176 -6.740 0.998 1.00 0.00 H new ATOM 0 HA VAL A 27 1.254 -5.922 0.746 1.00 0.00 H new ATOM 0 HB VAL A 27 3.873 -4.335 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.339 -2.394 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.032 -3.289 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.940 -3.488 0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.129 -3.619 3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.719 -4.698 2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.360 -5.382 3.011 1.00 0.00 H new ATOM 379 N CYS A 28 1.474 -6.166 -1.713 1.00 0.00 N ATOM 380 CA CYS A 28 1.628 -6.262 -3.194 1.00 0.00 C ATOM 381 C CYS A 28 0.747 -5.286 -3.959 1.00 0.00 C ATOM 382 O CYS A 28 -0.221 -4.752 -3.454 1.00 0.00 O ATOM 383 CB CYS A 28 1.204 -7.698 -3.503 1.00 0.00 C ATOM 384 SG CYS A 28 2.004 -8.826 -2.346 1.00 0.00 S ATOM 0 H CYS A 28 0.551 -6.408 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 28 2.645 -6.015 -3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.121 -7.792 -3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.477 -7.956 -4.526 1.00 0.00 H new ATOM 389 N TYR A 29 1.102 -5.063 -5.198 1.00 0.00 N ATOM 390 CA TYR A 29 0.336 -4.142 -6.060 1.00 0.00 C ATOM 391 C TYR A 29 0.454 -4.599 -7.505 1.00 0.00 C ATOM 392 O TYR A 29 1.184 -5.518 -7.802 1.00 0.00 O ATOM 393 CB TYR A 29 1.029 -2.816 -5.953 1.00 0.00 C ATOM 394 CG TYR A 29 0.991 -2.293 -4.562 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.930 -2.732 -3.644 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.050 -1.333 -4.214 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.933 -2.210 -2.354 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.038 -0.806 -2.926 1.00 0.00 C ATOM 399 CZ TYR A 29 0.985 -1.244 -1.987 1.00 0.00 C ATOM 400 OH TYR A 29 0.984 -0.724 -0.709 1.00 0.00 O ATOM 0 H TYR A 29 1.909 -5.494 -5.649 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.713 -4.102 -5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.065 -2.918 -6.276 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.555 -2.101 -6.625 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.658 -3.477 -3.928 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.672 -0.995 -4.943 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.665 -2.549 -1.636 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.696 -0.064 -2.650 1.00 0.00 H new ATOM 0 HH TYR A 29 0.263 -0.066 -0.624 1.00 0.00 H new ATOM 410 N ASP A 30 -0.229 -3.955 -8.411 1.00 0.00 N ATOM 411 CA ASP A 30 -0.116 -4.360 -9.835 1.00 0.00 C ATOM 412 C ASP A 30 1.125 -3.759 -10.504 1.00 0.00 C ATOM 413 O ASP A 30 1.818 -4.426 -11.248 1.00 0.00 O ATOM 414 CB ASP A 30 -1.402 -3.882 -10.494 1.00 0.00 C ATOM 415 CG ASP A 30 -1.334 -2.379 -10.782 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.601 -1.609 -9.875 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.015 -2.024 -11.905 1.00 0.00 O ATOM 0 H ASP A 30 -0.856 -3.172 -8.226 1.00 0.00 H new ATOM 0 HA ASP A 30 0.007 -5.439 -9.934 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.566 -4.429 -11.423 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.251 -4.095 -9.844 1.00 0.00 H new ATOM 422 N SER A 31 1.423 -2.515 -10.244 1.00 0.00 N ATOM 423 CA SER A 31 2.637 -1.902 -10.877 1.00 0.00 C ATOM 424 C SER A 31 3.871 -2.317 -10.076 1.00 0.00 C ATOM 425 O SER A 31 3.982 -1.954 -8.928 1.00 0.00 O ATOM 426 CB SER A 31 2.420 -0.397 -10.822 1.00 0.00 C ATOM 427 OG SER A 31 1.064 -0.105 -11.130 1.00 0.00 O ATOM 0 H SER A 31 0.890 -1.900 -9.630 1.00 0.00 H new ATOM 0 HA SER A 31 2.789 -2.226 -11.907 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.669 -0.018 -9.831 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.081 0.103 -11.530 1.00 0.00 H new ATOM 0 HG SER A 31 0.922 0.864 -11.094 1.00 0.00 H new ATOM 433 N LYS A 32 4.803 -3.073 -10.632 1.00 0.00 N ATOM 434 CA LYS A 32 5.996 -3.455 -9.807 1.00 0.00 C ATOM 435 C LYS A 32 6.526 -2.153 -9.182 1.00 0.00 C ATOM 436 O LYS A 32 6.954 -2.105 -8.043 1.00 0.00 O ATOM 437 CB LYS A 32 7.015 -4.122 -10.776 1.00 0.00 C ATOM 438 CG LYS A 32 7.795 -3.072 -11.595 1.00 0.00 C ATOM 439 CD LYS A 32 9.018 -3.723 -12.297 1.00 0.00 C ATOM 440 CE LYS A 32 9.667 -4.786 -11.384 1.00 0.00 C ATOM 441 NZ LYS A 32 10.974 -5.097 -12.027 1.00 0.00 N ATOM 0 H LYS A 32 4.788 -3.429 -11.588 1.00 0.00 H new ATOM 0 HA LYS A 32 5.782 -4.160 -9.004 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.715 -4.731 -10.205 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.487 -4.793 -11.453 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.138 -2.623 -12.340 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.131 -2.268 -10.940 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.704 -4.183 -13.234 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.750 -2.956 -12.549 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.805 -4.406 -10.372 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.042 -5.676 -11.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.476 -5.813 -11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.810 -5.463 -12.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.550 -4.232 -12.079 1.00 0.00 H new ATOM 455 N ALA A 33 6.432 -1.072 -9.918 1.00 0.00 N ATOM 456 CA ALA A 33 6.839 0.235 -9.380 1.00 0.00 C ATOM 457 C ALA A 33 6.016 0.538 -8.134 1.00 0.00 C ATOM 458 O ALA A 33 6.553 0.931 -7.136 1.00 0.00 O ATOM 459 CB ALA A 33 6.515 1.242 -10.483 1.00 0.00 C ATOM 0 H ALA A 33 6.085 -1.054 -10.877 1.00 0.00 H new ATOM 0 HA ALA A 33 7.893 0.267 -9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.792 2.244 -10.154 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.075 0.988 -11.383 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.447 1.213 -10.699 1.00 0.00 H new ATOM 465 N ILE A 34 4.708 0.346 -8.166 1.00 0.00 N ATOM 466 CA ILE A 34 3.915 0.621 -6.955 1.00 0.00 C ATOM 467 C ILE A 34 4.444 -0.218 -5.807 1.00 0.00 C ATOM 468 O ILE A 34 4.346 0.131 -4.651 1.00 0.00 O ATOM 469 CB ILE A 34 2.511 0.272 -7.349 1.00 0.00 C ATOM 470 CG1 ILE A 34 1.939 1.425 -8.174 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.656 0.076 -6.102 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.427 1.305 -8.189 1.00 0.00 C ATOM 0 H ILE A 34 4.180 0.016 -8.974 1.00 0.00 H new ATOM 0 HA ILE A 34 3.967 1.653 -6.607 1.00 0.00 H new ATOM 0 HB ILE A 34 2.509 -0.650 -7.930 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.238 2.382 -7.746 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.331 1.394 -9.191 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.637 -0.177 -6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.071 -0.732 -5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.647 0.997 -5.518 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.003 2.121 -8.774 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.142 0.352 -8.635 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.048 1.355 -7.168 1.00 0.00 H new ATOM 484 N CYS A 35 5.043 -1.306 -6.139 1.00 0.00 N ATOM 485 CA CYS A 35 5.644 -2.171 -5.078 1.00 0.00 C ATOM 486 C CYS A 35 6.688 -1.321 -4.371 1.00 0.00 C ATOM 487 O CYS A 35 6.525 -0.957 -3.237 1.00 0.00 O ATOM 488 CB CYS A 35 6.310 -3.362 -5.786 1.00 0.00 C ATOM 489 SG CYS A 35 7.453 -4.187 -4.642 1.00 0.00 S ATOM 0 H CYS A 35 5.151 -1.647 -7.094 1.00 0.00 H new ATOM 0 HA CYS A 35 4.913 -2.541 -4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.551 -4.065 -6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.848 -3.019 -6.669 1.00 0.00 H new ATOM 494 N ASN A 36 7.742 -0.958 -5.046 1.00 0.00 N ATOM 495 CA ASN A 36 8.764 -0.075 -4.382 1.00 0.00 C ATOM 496 C ASN A 36 8.107 1.226 -3.854 1.00 0.00 C ATOM 497 O ASN A 36 8.255 1.596 -2.706 1.00 0.00 O ATOM 498 CB ASN A 36 9.792 0.252 -5.485 1.00 0.00 C ATOM 499 CG ASN A 36 10.828 1.240 -4.942 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.853 0.843 -4.424 1.00 0.00 O ATOM 501 ND2 ASN A 36 10.601 2.520 -5.041 1.00 0.00 N ATOM 0 H ASN A 36 7.946 -1.223 -6.010 1.00 0.00 H new ATOM 0 HA ASN A 36 9.224 -0.564 -3.523 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.285 -0.661 -5.819 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.287 0.678 -6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.284 3.188 -4.684 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.741 2.853 -5.476 1.00 0.00 H new ATOM 508 N LYS A 37 7.427 1.927 -4.717 1.00 0.00 N ATOM 509 CA LYS A 37 6.778 3.233 -4.372 1.00 0.00 C ATOM 510 C LYS A 37 5.697 3.158 -3.276 1.00 0.00 C ATOM 511 O LYS A 37 5.919 3.539 -2.145 1.00 0.00 O ATOM 512 CB LYS A 37 6.145 3.680 -5.690 1.00 0.00 C ATOM 513 CG LYS A 37 5.749 5.163 -5.626 1.00 0.00 C ATOM 514 CD LYS A 37 4.465 5.331 -4.805 1.00 0.00 C ATOM 515 CE LYS A 37 3.600 6.442 -5.415 1.00 0.00 C ATOM 516 NZ LYS A 37 3.853 7.639 -4.565 1.00 0.00 N ATOM 0 H LYS A 37 7.287 1.640 -5.686 1.00 0.00 H new ATOM 0 HA LYS A 37 7.520 3.916 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.847 3.521 -6.509 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.265 3.072 -5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.555 5.744 -5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.599 5.551 -6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.909 4.394 -4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.712 5.576 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.874 6.630 -6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.545 6.169 -5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.295 8.441 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.577 7.433 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.864 7.880 -4.596 1.00 0.00 H new ATOM 530 N ASN A 38 4.508 2.728 -3.628 1.00 0.00 N ATOM 531 CA ASN A 38 3.386 2.685 -2.675 1.00 0.00 C ATOM 532 C ASN A 38 3.653 1.786 -1.496 1.00 0.00 C ATOM 533 O ASN A 38 3.137 1.997 -0.415 1.00 0.00 O ATOM 534 CB ASN A 38 2.261 2.158 -3.516 1.00 0.00 C ATOM 535 CG ASN A 38 1.699 3.284 -4.375 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.059 3.358 -5.619 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 0.966 4.128 -3.898 1.00 0.00 N flip ATOM 0 H ASN A 38 4.277 2.399 -4.565 1.00 0.00 H new ATOM 0 HA ASN A 38 3.186 3.657 -2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.616 1.345 -4.150 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.478 1.747 -2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.686 4.066 -2.919 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.631 4.899 -4.476 1.00 0.00 H new ATOM 544 N CYS A 39 4.428 0.778 -1.690 1.00 0.00 N ATOM 545 CA CYS A 39 4.694 -0.153 -0.541 1.00 0.00 C ATOM 546 C CYS A 39 5.137 0.616 0.710 1.00 0.00 C ATOM 547 O CYS A 39 4.897 0.191 1.824 1.00 0.00 O ATOM 548 CB CYS A 39 5.810 -1.080 -0.980 1.00 0.00 C ATOM 549 SG CYS A 39 5.160 -2.246 -2.199 1.00 0.00 S ATOM 0 H CYS A 39 4.890 0.545 -2.569 1.00 0.00 H new ATOM 0 HA CYS A 39 3.786 -0.699 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.630 -0.505 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.212 -1.618 -0.122 1.00 0.00 H new