USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 204 CYS SG : rot 166:sc= 0.375 USER MOD Set 1.2: A 207 CYS SG : rot -59:sc= -1.19! USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.104 K(o=-0.78,f=-1.9) USER MOD Set 1.4: A 223 CYS SG : rot 78:sc= -0.0712 USER MOD Set 2.1: A 218 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.196) USER MOD Set 2.2: A 222 SER OG : rot -150:sc= 0 USER MOD Single : A 200 THR OG1 : rot 180:sc= 0 USER MOD Single : A 201 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 ASN : amide:sc= -0.26 K(o=-0.26,f=-1.9) USER MOD Single : A 214 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 215 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.00023) USER MOD Single : A 217 ASN :FLIP amide:sc= -0.0271 F(o=-2.2,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.096 6.295 -3.598 1.00 0.00 N ATOM 79 CA THR A 200 -9.130 6.937 -2.786 1.00 0.00 C ATOM 80 C THR A 200 -10.073 5.861 -2.216 1.00 0.00 C ATOM 81 O THR A 200 -10.526 4.968 -2.937 1.00 0.00 O ATOM 82 CB THR A 200 -9.890 8.053 -3.578 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.749 8.792 -2.683 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.722 7.511 -4.747 1.00 0.00 C ATOM 0 HA THR A 200 -8.656 7.451 -1.950 1.00 0.00 H new ATOM 0 HB THR A 200 -9.126 8.703 -4.004 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.220 9.490 -3.184 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.222 8.338 -5.252 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.068 6.997 -5.452 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.468 6.812 -4.369 1.00 0.00 H new ATOM 92 N LYS A 201 -10.303 5.908 -0.897 1.00 0.00 N ATOM 93 CA LYS A 201 -11.111 4.903 -0.183 1.00 0.00 C ATOM 94 C LYS A 201 -12.357 5.560 0.413 1.00 0.00 C ATOM 95 O LYS A 201 -12.263 6.657 0.974 1.00 0.00 O ATOM 96 CB LYS A 201 -10.282 4.237 0.942 1.00 0.00 C ATOM 97 CG LYS A 201 -9.026 3.487 0.463 1.00 0.00 C ATOM 98 CD LYS A 201 -8.296 2.753 1.610 1.00 0.00 C ATOM 99 CE LYS A 201 -7.190 1.815 1.095 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.443 1.183 2.206 1.00 0.00 N ATOM 0 H LYS A 201 -9.935 6.643 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.414 4.135 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -9.980 5.005 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.922 3.538 1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.309 2.765 -0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.341 4.195 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.860 3.487 2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.019 2.176 2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.633 1.041 0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.500 2.378 0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.707 0.559 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -5.999 1.921 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.097 0.625 2.791 1.00 0.00 H new ATOM 114 N VAL A 202 -13.506 4.875 0.299 1.00 0.00 N ATOM 115 CA VAL A 202 -14.811 5.371 0.790 1.00 0.00 C ATOM 116 C VAL A 202 -15.629 4.207 1.395 1.00 0.00 C ATOM 117 O VAL A 202 -15.332 3.028 1.153 1.00 0.00 O ATOM 118 CB VAL A 202 -15.639 6.084 -0.356 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.002 7.436 -0.781 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.807 5.156 -1.584 1.00 0.00 C ATOM 0 H VAL A 202 -13.561 3.955 -0.138 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.613 6.113 1.563 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.626 6.299 0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.603 7.890 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.964 8.106 0.078 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -13.991 7.262 -1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.379 5.672 -2.355 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.825 4.891 -1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.335 4.250 -1.286 1.00 0.00 H new ATOM 130 N ASP A 203 -16.668 4.574 2.163 1.00 0.00 N ATOM 131 CA ASP A 203 -17.558 3.627 2.883 1.00 0.00 C ATOM 132 C ASP A 203 -18.589 3.002 1.926 1.00 0.00 C ATOM 133 O ASP A 203 -19.028 3.638 0.959 1.00 0.00 O ATOM 134 CB ASP A 203 -18.286 4.341 4.055 1.00 0.00 C ATOM 135 CG ASP A 203 -19.199 5.493 3.594 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.675 6.591 3.308 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.430 5.302 3.489 1.00 0.00 O ATOM 0 H ASP A 203 -16.923 5.551 2.308 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.936 2.830 3.289 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.882 3.611 4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.543 4.731 4.751 1.00 0.00 H new ATOM 142 N CYS A 204 -18.945 1.738 2.195 1.00 0.00 N ATOM 143 CA CYS A 204 -19.921 0.982 1.401 1.00 0.00 C ATOM 144 C CYS A 204 -21.328 1.304 1.898 1.00 0.00 C ATOM 145 O CYS A 204 -21.713 0.807 2.946 1.00 0.00 O ATOM 146 CB CYS A 204 -19.602 -0.532 1.490 1.00 0.00 C ATOM 147 SG CYS A 204 -20.478 -1.636 0.319 1.00 0.00 S ATOM 0 H CYS A 204 -18.560 1.208 2.977 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.863 1.267 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.530 -0.662 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.826 -0.867 2.503 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.902 -2.801 0.308 1.00 0.00 H new ATOM 152 N PRO A 205 -22.134 2.111 1.132 1.00 0.00 N ATOM 153 CA PRO A 205 -23.435 2.683 1.614 1.00 0.00 C ATOM 154 C PRO A 205 -24.419 1.619 2.147 1.00 0.00 C ATOM 155 O PRO A 205 -25.289 1.927 2.975 1.00 0.00 O ATOM 156 CB PRO A 205 -24.002 3.397 0.348 1.00 0.00 C ATOM 157 CG PRO A 205 -23.259 2.780 -0.798 1.00 0.00 C ATOM 158 CD PRO A 205 -21.875 2.508 -0.277 1.00 0.00 C ATOM 0 HA PRO A 205 -23.290 3.346 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.077 3.242 0.253 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.838 4.474 0.393 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.742 1.861 -1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.231 3.452 -1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.379 1.715 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.237 3.390 -0.340 1.00 0.00 H new ATOM 166 N VAL A 206 -24.267 0.374 1.657 1.00 0.00 N ATOM 167 CA VAL A 206 -25.175 -0.731 1.994 1.00 0.00 C ATOM 168 C VAL A 206 -24.756 -1.443 3.315 1.00 0.00 C ATOM 169 O VAL A 206 -25.550 -1.504 4.256 1.00 0.00 O ATOM 170 CB VAL A 206 -25.273 -1.772 0.814 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.512 -2.689 0.983 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.285 -1.069 -0.576 1.00 0.00 C ATOM 0 H VAL A 206 -23.515 0.110 1.020 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.161 -0.294 2.149 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.380 -2.396 0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.556 -3.398 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.436 -3.234 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.417 -2.081 0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.353 -1.820 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.143 -0.400 -0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.367 -0.495 -0.701 1.00 0.00 H new ATOM 182 N CYS A 207 -23.500 -1.963 3.392 1.00 0.00 N ATOM 183 CA CYS A 207 -23.036 -2.760 4.572 1.00 0.00 C ATOM 184 C CYS A 207 -22.198 -1.900 5.551 1.00 0.00 C ATOM 185 O CYS A 207 -22.218 -2.140 6.758 1.00 0.00 O ATOM 186 CB CYS A 207 -22.269 -4.042 4.128 1.00 0.00 C ATOM 187 SG CYS A 207 -20.615 -3.770 3.401 1.00 0.00 S ATOM 0 H CYS A 207 -22.796 -1.849 2.663 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.924 -3.085 5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.161 -4.696 4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.881 -4.575 3.400 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.723 -3.019 2.346 1.00 0.00 H new ATOM 192 N GLY A 208 -21.464 -0.897 5.023 1.00 0.00 N ATOM 193 CA GLY A 208 -20.816 0.145 5.850 1.00 0.00 C ATOM 194 C GLY A 208 -19.367 -0.128 6.176 1.00 0.00 C ATOM 195 O GLY A 208 -18.949 0.014 7.323 1.00 0.00 O ATOM 0 H GLY A 208 -21.305 -0.787 4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.885 1.100 5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.372 0.250 6.782 1.00 0.00 H new ATOM 199 N VAL A 209 -18.591 -0.533 5.162 1.00 0.00 N ATOM 200 CA VAL A 209 -17.138 -0.796 5.308 1.00 0.00 C ATOM 201 C VAL A 209 -16.316 0.112 4.362 1.00 0.00 C ATOM 202 O VAL A 209 -16.733 0.350 3.222 1.00 0.00 O ATOM 203 CB VAL A 209 -16.813 -2.318 5.052 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.468 -3.209 6.142 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.250 -2.776 3.630 1.00 0.00 C ATOM 0 H VAL A 209 -18.943 -0.689 4.218 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.853 -0.560 6.333 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.731 -2.433 5.111 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.232 -4.255 5.947 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.084 -2.927 7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.549 -3.072 6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.007 -3.830 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.325 -2.634 3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.724 -2.185 2.880 1.00 0.00 H new ATOM 215 N ASN A 210 -15.165 0.622 4.851 1.00 0.00 N ATOM 216 CA ASN A 210 -14.260 1.476 4.050 1.00 0.00 C ATOM 217 C ASN A 210 -13.368 0.603 3.158 1.00 0.00 C ATOM 218 O ASN A 210 -12.791 -0.389 3.623 1.00 0.00 O ATOM 219 CB ASN A 210 -13.385 2.378 4.948 1.00 0.00 C ATOM 220 CG ASN A 210 -12.519 3.359 4.142 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.381 3.059 3.786 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.061 4.528 3.829 1.00 0.00 N ATOM 0 H ASN A 210 -14.839 0.456 5.803 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.877 2.123 3.427 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.027 2.940 5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.740 1.753 5.565 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.532 5.205 3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.007 4.750 4.138 1.00 0.00 H new ATOM 229 N ILE A 211 -13.257 0.989 1.882 1.00 0.00 N ATOM 230 CA ILE A 211 -12.605 0.180 0.832 1.00 0.00 C ATOM 231 C ILE A 211 -12.138 1.077 -0.326 1.00 0.00 C ATOM 232 O ILE A 211 -12.766 2.106 -0.591 1.00 0.00 O ATOM 233 CB ILE A 211 -13.574 -0.961 0.281 1.00 0.00 C ATOM 234 CG1 ILE A 211 -15.077 -0.525 0.399 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.296 -2.315 0.972 1.00 0.00 C ATOM 236 CD1 ILE A 211 -16.090 -1.607 0.134 1.00 0.00 C ATOM 0 H ILE A 211 -13.619 1.879 1.540 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.738 -0.304 1.283 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.366 -1.104 -0.779 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.245 -0.132 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.255 0.294 -0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.972 -3.072 0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -12.265 -2.615 0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.454 -2.215 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -17.095 -1.199 0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.960 -1.987 -0.879 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.950 -2.419 0.847 1.00 0.00 H new ATOM 248 N PRO A 212 -11.018 0.690 -1.035 1.00 0.00 N ATOM 249 CA PRO A 212 -10.487 1.459 -2.192 1.00 0.00 C ATOM 250 C PRO A 212 -11.486 1.554 -3.356 1.00 0.00 C ATOM 251 O PRO A 212 -12.387 0.726 -3.470 1.00 0.00 O ATOM 252 CB PRO A 212 -9.200 0.679 -2.589 1.00 0.00 C ATOM 253 CG PRO A 212 -9.413 -0.696 -2.053 1.00 0.00 C ATOM 254 CD PRO A 212 -10.167 -0.506 -0.759 1.00 0.00 C ATOM 0 HA PRO A 212 -10.291 2.500 -1.937 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.062 0.666 -3.670 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.310 1.138 -2.160 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.982 -1.308 -2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.463 -1.204 -1.884 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.769 -1.380 -0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.492 -0.335 0.080 1.00 0.00 H new ATOM 262 N GLU A 213 -11.270 2.565 -4.223 1.00 0.00 N ATOM 263 CA GLU A 213 -12.199 2.982 -5.301 1.00 0.00 C ATOM 264 C GLU A 213 -12.687 1.812 -6.201 1.00 0.00 C ATOM 265 O GLU A 213 -13.871 1.747 -6.570 1.00 0.00 O ATOM 266 CB GLU A 213 -11.530 4.124 -6.114 1.00 0.00 C ATOM 267 CG GLU A 213 -10.141 3.774 -6.696 1.00 0.00 C ATOM 268 CD GLU A 213 -9.402 4.983 -7.294 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.733 5.393 -8.426 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.480 5.529 -6.639 1.00 0.00 O ATOM 0 H GLU A 213 -10.422 3.131 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.115 3.350 -4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.192 4.404 -6.933 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.430 4.999 -5.471 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.527 3.336 -5.909 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.261 3.014 -7.468 1.00 0.00 H new ATOM 277 N SER A 214 -11.793 0.865 -6.484 1.00 0.00 N ATOM 278 CA SER A 214 -12.121 -0.343 -7.261 1.00 0.00 C ATOM 279 C SER A 214 -13.050 -1.289 -6.450 1.00 0.00 C ATOM 280 O SER A 214 -14.133 -1.697 -6.932 1.00 0.00 O ATOM 281 CB SER A 214 -10.803 -1.050 -7.651 1.00 0.00 C ATOM 282 OG SER A 214 -9.934 -1.166 -6.530 1.00 0.00 O ATOM 0 H SER A 214 -10.819 0.908 -6.184 1.00 0.00 H new ATOM 0 HA SER A 214 -12.663 -0.064 -8.165 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.022 -2.041 -8.050 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.307 -0.490 -8.444 1.00 0.00 H new ATOM 0 HG SER A 214 -9.108 -1.618 -6.802 1.00 0.00 H new ATOM 288 N HIS A 215 -12.635 -1.586 -5.195 1.00 0.00 N ATOM 289 CA HIS A 215 -13.306 -2.579 -4.345 1.00 0.00 C ATOM 290 C HIS A 215 -14.694 -2.085 -3.893 1.00 0.00 C ATOM 291 O HIS A 215 -15.596 -2.896 -3.692 1.00 0.00 O ATOM 292 CB HIS A 215 -12.414 -2.927 -3.117 1.00 0.00 C ATOM 293 CG HIS A 215 -12.754 -4.230 -2.427 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.931 -5.334 -2.467 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.826 -4.605 -1.690 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.477 -6.319 -1.791 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.629 -5.904 -1.308 1.00 0.00 N ATOM 0 H HIS A 215 -11.830 -1.143 -4.752 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.457 -3.484 -4.934 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.374 -2.966 -3.442 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.491 -2.118 -2.391 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.681 -3.991 -1.448 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -12.053 -7.303 -1.655 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.270 -6.460 -0.742 1.00 0.00 H new ATOM 306 N ILE A 216 -14.848 -0.755 -3.724 1.00 0.00 N ATOM 307 CA ILE A 216 -16.134 -0.153 -3.324 1.00 0.00 C ATOM 308 C ILE A 216 -17.157 -0.248 -4.458 1.00 0.00 C ATOM 309 O ILE A 216 -18.319 -0.593 -4.193 1.00 0.00 O ATOM 310 CB ILE A 216 -16.000 1.337 -2.818 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.388 1.954 -2.467 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.280 2.234 -3.835 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.164 1.202 -1.432 1.00 0.00 C ATOM 0 H ILE A 216 -14.096 -0.079 -3.859 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.488 -0.735 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.395 1.293 -1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.238 2.976 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.985 2.013 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.212 3.248 -3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.277 1.847 -4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.839 2.244 -4.771 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.114 1.705 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.351 0.187 -1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.593 1.165 -0.504 1.00 0.00 H new ATOM 325 N ASN A 217 -16.721 0.023 -5.708 1.00 0.00 N ATOM 326 CA ASN A 217 -17.607 -0.109 -6.886 1.00 0.00 C ATOM 327 C ASN A 217 -18.271 -1.508 -6.916 1.00 0.00 C ATOM 328 O ASN A 217 -19.514 -1.618 -6.978 1.00 0.00 O ATOM 329 CB ASN A 217 -16.825 0.163 -8.204 1.00 0.00 C ATOM 330 CG ASN A 217 -16.501 1.647 -8.470 1.00 0.00 C ATOM 331 OD1 ASN A 217 -16.383 2.468 -7.430 1.00 0.00 O flip ATOM 332 ND2 ASN A 217 -16.361 2.053 -9.628 1.00 0.00 N flip ATOM 0 H ASN A 217 -15.773 0.331 -5.926 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.395 0.640 -6.804 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -15.891 -0.399 -8.178 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.407 -0.223 -9.041 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -16.456 1.406 -10.410 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.150 3.036 -9.802 1.00 0.00 H new ATOM 339 N LYS A 218 -17.431 -2.561 -6.780 1.00 0.00 N ATOM 340 CA LYS A 218 -17.910 -3.959 -6.793 1.00 0.00 C ATOM 341 C LYS A 218 -18.715 -4.289 -5.509 1.00 0.00 C ATOM 342 O LYS A 218 -19.751 -4.940 -5.604 1.00 0.00 O ATOM 343 CB LYS A 218 -16.724 -4.960 -7.005 1.00 0.00 C ATOM 344 CG LYS A 218 -17.131 -6.406 -7.459 1.00 0.00 C ATOM 345 CD LYS A 218 -17.636 -7.332 -6.316 1.00 0.00 C ATOM 346 CE LYS A 218 -18.251 -8.650 -6.822 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.708 -9.528 -5.709 1.00 0.00 N ATOM 0 H LYS A 218 -16.422 -2.467 -6.661 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.588 -4.073 -7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -16.047 -4.541 -7.750 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.164 -5.035 -6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.912 -6.328 -8.215 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.271 -6.877 -7.936 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.804 -7.560 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.379 -6.796 -5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -19.095 -8.427 -7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -17.515 -9.184 -7.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -19.385 -10.228 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -17.890 -10.021 -5.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -19.168 -8.950 -4.977 1.00 0.00 H new ATOM 361 N HIS A 219 -18.239 -3.828 -4.319 1.00 0.00 N ATOM 362 CA HIS A 219 -18.839 -4.229 -3.013 1.00 0.00 C ATOM 363 C HIS A 219 -20.265 -3.708 -2.896 1.00 0.00 C ATOM 364 O HIS A 219 -21.164 -4.479 -2.609 1.00 0.00 O ATOM 365 CB HIS A 219 -18.001 -3.751 -1.776 1.00 0.00 C ATOM 366 CG HIS A 219 -17.857 -4.781 -0.653 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.495 -4.688 0.600 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.038 -5.864 -0.636 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.005 -5.709 1.292 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.135 -6.435 0.591 1.00 0.00 N ATOM 0 H HIS A 219 -17.451 -3.186 -4.236 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.839 -5.319 -3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.006 -3.468 -2.118 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.465 -2.853 -1.367 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.421 -6.209 -1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.282 -5.928 2.313 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.636 -7.263 0.915 1.00 0.00 H new ATOM 378 N LEU A 220 -20.452 -2.393 -3.141 1.00 0.00 N ATOM 379 CA LEU A 220 -21.771 -1.736 -2.999 1.00 0.00 C ATOM 380 C LEU A 220 -22.760 -2.309 -4.029 1.00 0.00 C ATOM 381 O LEU A 220 -23.947 -2.441 -3.732 1.00 0.00 O ATOM 382 CB LEU A 220 -21.644 -0.171 -3.091 1.00 0.00 C ATOM 383 CG LEU A 220 -21.508 0.500 -4.520 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.888 0.775 -5.169 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.664 1.798 -4.476 1.00 0.00 C ATOM 0 H LEU A 220 -19.706 -1.764 -3.438 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.167 -1.951 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.519 0.260 -2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.775 0.125 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.982 -0.222 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.745 1.235 -6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.429 -0.164 -5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.462 1.448 -4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.598 2.223 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.137 2.517 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.662 1.569 -4.112 1.00 0.00 H new ATOM 397 N ASP A 221 -22.241 -2.644 -5.238 1.00 0.00 N ATOM 398 CA ASP A 221 -23.029 -3.278 -6.314 1.00 0.00 C ATOM 399 C ASP A 221 -23.545 -4.666 -5.868 1.00 0.00 C ATOM 400 O ASP A 221 -24.745 -4.958 -5.916 1.00 0.00 O ATOM 401 CB ASP A 221 -22.145 -3.409 -7.585 1.00 0.00 C ATOM 402 CG ASP A 221 -22.914 -3.918 -8.813 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.545 -3.096 -9.511 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.890 -5.136 -9.087 1.00 0.00 O ATOM 0 H ASP A 221 -21.266 -2.480 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.895 -2.656 -6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.708 -2.438 -7.816 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.319 -4.089 -7.376 1.00 0.00 H new ATOM 409 N SER A 222 -22.596 -5.495 -5.403 1.00 0.00 N ATOM 410 CA SER A 222 -22.842 -6.871 -4.924 1.00 0.00 C ATOM 411 C SER A 222 -23.664 -6.875 -3.614 1.00 0.00 C ATOM 412 O SER A 222 -24.355 -7.847 -3.314 1.00 0.00 O ATOM 413 CB SER A 222 -21.476 -7.571 -4.717 1.00 0.00 C ATOM 414 OG SER A 222 -21.607 -8.908 -4.255 1.00 0.00 O ATOM 0 H SER A 222 -21.614 -5.224 -5.347 1.00 0.00 H new ATOM 0 HA SER A 222 -23.428 -7.411 -5.668 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.926 -7.569 -5.658 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.885 -7.000 -4.001 1.00 0.00 H new ATOM 0 HG SER A 222 -20.829 -9.142 -3.706 1.00 0.00 H new ATOM 420 N CYS A 223 -23.573 -5.768 -2.859 1.00 0.00 N ATOM 421 CA CYS A 223 -24.260 -5.585 -1.565 1.00 0.00 C ATOM 422 C CYS A 223 -25.722 -5.152 -1.755 1.00 0.00 C ATOM 423 O CYS A 223 -26.599 -5.556 -0.986 1.00 0.00 O ATOM 424 CB CYS A 223 -23.486 -4.568 -0.695 1.00 0.00 C ATOM 425 SG CYS A 223 -22.031 -5.281 0.118 1.00 0.00 S ATOM 0 H CYS A 223 -23.012 -4.961 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.277 -6.546 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.171 -3.732 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.157 -4.165 0.064 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.062 -5.388 -0.742 1.00 0.00 H new ATOM 430 N LEU A 224 -25.964 -4.314 -2.783 1.00 0.00 N ATOM 431 CA LEU A 224 -27.315 -3.821 -3.132 1.00 0.00 C ATOM 432 C LEU A 224 -28.130 -4.976 -3.757 1.00 0.00 C ATOM 433 O LEU A 224 -29.362 -5.022 -3.655 1.00 0.00 O ATOM 434 CB LEU A 224 -27.183 -2.588 -4.088 1.00 0.00 C ATOM 435 CG LEU A 224 -28.463 -1.686 -4.313 1.00 0.00 C ATOM 436 CD1 LEU A 224 -28.074 -0.219 -4.631 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.385 -2.244 -5.432 1.00 0.00 C ATOM 0 H LEU A 224 -25.230 -3.959 -3.396 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.851 -3.487 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.388 -1.950 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.856 -2.953 -5.062 1.00 0.00 H new ATOM 0 HG LEU A 224 -29.021 -1.706 -3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.977 0.373 -4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -27.502 0.194 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.469 -0.191 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.250 -1.591 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.833 -2.287 -6.371 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.720 -3.245 -5.162 1.00 0.00 H new