USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 163:sc= 0.336 USER MOD Set 1.2: A 207 CYS SG : rot -58:sc= -1.09! USER MOD Set 1.3: A 215 HIS : no HD1:sc= -0.0824 K(o=-0.9,f=-2.1) USER MOD Set 1.4: A 219 HIS : no HD1:sc= 0.00402 K(o=-0.9,f=-1.9) USER MOD Set 1.5: A 223 CYS SG : rot 87:sc= -0.0648 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 :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0.00881 USER MOD Single : A 217 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 218 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.103 6.066 -3.750 1.00 0.00 N ATOM 79 CA THR A 200 -9.065 6.627 -2.812 1.00 0.00 C ATOM 80 C THR A 200 -9.927 5.510 -2.175 1.00 0.00 C ATOM 81 O THR A 200 -10.409 4.625 -2.876 1.00 0.00 O ATOM 82 CB THR A 200 -9.922 7.683 -3.584 1.00 0.00 C ATOM 83 OG1 THR A 200 -9.199 8.926 -3.684 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.311 7.943 -2.980 1.00 0.00 C ATOM 0 HA THR A 200 -8.558 7.120 -1.983 1.00 0.00 H new ATOM 0 HB THR A 200 -10.098 7.253 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 200 -9.741 9.582 -4.170 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.835 8.688 -3.579 1.00 0.00 H new ATOM 0 HG22 THR A 200 -11.884 7.016 -2.972 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.201 8.310 -1.960 1.00 0.00 H new ATOM 92 N LYS A 201 -10.083 5.549 -0.834 1.00 0.00 N ATOM 93 CA LYS A 201 -10.906 4.571 -0.077 1.00 0.00 C ATOM 94 C LYS A 201 -12.113 5.271 0.574 1.00 0.00 C ATOM 95 O LYS A 201 -11.953 6.330 1.190 1.00 0.00 O ATOM 96 CB LYS A 201 -10.057 3.856 1.016 1.00 0.00 C ATOM 97 CG LYS A 201 -8.862 3.043 0.475 1.00 0.00 C ATOM 98 CD LYS A 201 -8.144 2.230 1.577 1.00 0.00 C ATOM 99 CE LYS A 201 -7.100 1.252 1.007 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.425 0.479 2.078 1.00 0.00 N ATOM 0 H LYS A 201 -9.645 6.256 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.267 3.822 -0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -9.683 4.605 1.714 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.706 3.189 1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.212 2.363 -0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.149 3.721 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.654 2.916 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -8.883 1.672 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.586 0.565 0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.356 1.807 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.730 -0.168 1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -5.940 1.133 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.132 -0.071 2.607 1.00 0.00 H new ATOM 114 N VAL A 202 -13.311 4.660 0.446 1.00 0.00 N ATOM 115 CA VAL A 202 -14.583 5.194 1.018 1.00 0.00 C ATOM 116 C VAL A 202 -15.410 4.043 1.643 1.00 0.00 C ATOM 117 O VAL A 202 -15.037 2.871 1.522 1.00 0.00 O ATOM 118 CB VAL A 202 -15.446 5.953 -0.066 1.00 0.00 C ATOM 119 CG1 VAL A 202 -14.770 7.270 -0.529 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.766 5.035 -1.270 1.00 0.00 C ATOM 0 H VAL A 202 -13.432 3.781 -0.056 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.318 5.915 1.791 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.389 6.226 0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.398 7.759 -1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.640 7.932 0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -13.797 7.046 -0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.361 5.585 -1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.836 4.706 -1.734 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.327 4.166 -0.926 1.00 0.00 H new ATOM 130 N ASP A 203 -16.522 4.394 2.320 1.00 0.00 N ATOM 131 CA ASP A 203 -17.402 3.408 3.007 1.00 0.00 C ATOM 132 C ASP A 203 -18.507 2.894 2.056 1.00 0.00 C ATOM 133 O ASP A 203 -18.973 3.614 1.163 1.00 0.00 O ATOM 134 CB ASP A 203 -18.029 3.989 4.309 1.00 0.00 C ATOM 135 CG ASP A 203 -19.108 5.058 4.069 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.754 6.221 3.780 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.316 4.734 4.141 1.00 0.00 O ATOM 0 H ASP A 203 -16.839 5.359 2.410 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.771 2.567 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.465 3.172 4.884 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.236 4.421 4.919 1.00 0.00 H new ATOM 142 N CYS A 204 -18.885 1.625 2.248 1.00 0.00 N ATOM 143 CA CYS A 204 -19.914 0.949 1.447 1.00 0.00 C ATOM 144 C CYS A 204 -21.310 1.368 1.931 1.00 0.00 C ATOM 145 O CYS A 204 -21.653 1.072 3.063 1.00 0.00 O ATOM 146 CB CYS A 204 -19.697 -0.576 1.550 1.00 0.00 C ATOM 147 SG CYS A 204 -20.602 -1.633 0.369 1.00 0.00 S ATOM 0 H CYS A 204 -18.481 1.031 2.972 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.837 1.237 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.632 -0.774 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.969 -0.888 2.558 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.062 -2.815 0.343 1.00 0.00 H new ATOM 152 N PRO A 205 -22.150 2.029 1.071 1.00 0.00 N ATOM 153 CA PRO A 205 -23.442 2.635 1.504 1.00 0.00 C ATOM 154 C PRO A 205 -24.416 1.598 2.093 1.00 0.00 C ATOM 155 O PRO A 205 -25.241 1.921 2.956 1.00 0.00 O ATOM 156 CB PRO A 205 -24.001 3.278 0.198 1.00 0.00 C ATOM 157 CG PRO A 205 -23.310 2.547 -0.909 1.00 0.00 C ATOM 158 CD PRO A 205 -21.932 2.219 -0.384 1.00 0.00 C ATOM 0 HA PRO A 205 -23.307 3.357 2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.083 3.165 0.132 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.789 4.347 0.160 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.852 1.641 -1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.251 3.162 -1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.529 1.320 -0.850 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.225 3.025 -0.582 1.00 0.00 H new ATOM 166 N VAL A 206 -24.284 0.346 1.625 1.00 0.00 N ATOM 167 CA VAL A 206 -25.203 -0.741 1.983 1.00 0.00 C ATOM 168 C VAL A 206 -24.778 -1.428 3.313 1.00 0.00 C ATOM 169 O VAL A 206 -25.625 -1.657 4.177 1.00 0.00 O ATOM 170 CB VAL A 206 -25.308 -1.805 0.825 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.574 -2.690 0.981 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.247 -1.152 -0.586 1.00 0.00 C ATOM 0 H VAL A 206 -23.538 0.062 0.990 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.187 -0.296 2.130 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.434 -2.451 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.615 -3.413 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.533 -3.219 1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.464 -2.061 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.323 -1.927 -1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.073 -0.450 -0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.302 -0.621 -0.701 1.00 0.00 H new ATOM 182 N CYS A 207 -23.462 -1.753 3.482 1.00 0.00 N ATOM 183 CA CYS A 207 -22.979 -2.528 4.671 1.00 0.00 C ATOM 184 C CYS A 207 -22.092 -1.674 5.621 1.00 0.00 C ATOM 185 O CYS A 207 -22.121 -1.878 6.831 1.00 0.00 O ATOM 186 CB CYS A 207 -22.279 -3.860 4.251 1.00 0.00 C ATOM 187 SG CYS A 207 -20.645 -3.699 3.453 1.00 0.00 S ATOM 0 H CYS A 207 -22.727 -1.497 2.823 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.865 -2.800 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.166 -4.482 5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.941 -4.394 3.570 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.753 -2.960 2.389 1.00 0.00 H new ATOM 192 N GLY A 208 -21.305 -0.725 5.068 1.00 0.00 N ATOM 193 CA GLY A 208 -20.615 0.316 5.877 1.00 0.00 C ATOM 194 C GLY A 208 -19.098 0.152 6.006 1.00 0.00 C ATOM 195 O GLY A 208 -18.470 0.897 6.762 1.00 0.00 O ATOM 0 H GLY A 208 -21.129 -0.655 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.821 1.291 5.435 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.049 0.321 6.877 1.00 0.00 H new ATOM 199 N VAL A 209 -18.509 -0.810 5.279 1.00 0.00 N ATOM 200 CA VAL A 209 -17.055 -1.121 5.378 1.00 0.00 C ATOM 201 C VAL A 209 -16.191 -0.178 4.495 1.00 0.00 C ATOM 202 O VAL A 209 -16.629 0.238 3.417 1.00 0.00 O ATOM 203 CB VAL A 209 -16.778 -2.627 5.001 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.474 -3.588 6.005 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.203 -2.943 3.540 1.00 0.00 C ATOM 0 H VAL A 209 -19.011 -1.394 4.610 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.765 -0.955 6.416 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.702 -2.787 5.067 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.268 -4.620 5.723 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.093 -3.403 7.009 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.550 -3.415 5.988 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.996 -3.990 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.269 -2.751 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.642 -2.310 2.853 1.00 0.00 H new ATOM 215 N ASN A 210 -14.965 0.150 4.977 1.00 0.00 N ATOM 216 CA ASN A 210 -13.993 0.974 4.223 1.00 0.00 C ATOM 217 C ASN A 210 -13.229 0.096 3.216 1.00 0.00 C ATOM 218 O ASN A 210 -12.743 -0.987 3.570 1.00 0.00 O ATOM 219 CB ASN A 210 -12.983 1.680 5.165 1.00 0.00 C ATOM 220 CG ASN A 210 -12.070 2.691 4.439 1.00 0.00 C ATOM 221 OD1 ASN A 210 -12.630 3.469 3.521 1.00 0.00 O flip ATOM 222 ND2 ASN A 210 -10.884 2.808 4.737 1.00 0.00 N flip ATOM 0 H ASN A 210 -14.627 -0.148 5.892 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.555 1.743 3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -13.532 2.197 5.952 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.363 0.927 5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -10.474 2.200 5.445 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -10.310 3.514 4.276 1.00 0.00 H new ATOM 229 N ILE A 211 -13.121 0.583 1.970 1.00 0.00 N ATOM 230 CA ILE A 211 -12.632 -0.193 0.813 1.00 0.00 C ATOM 231 C ILE A 211 -12.117 0.762 -0.282 1.00 0.00 C ATOM 232 O ILE A 211 -12.663 1.860 -0.432 1.00 0.00 O ATOM 233 CB ILE A 211 -13.779 -1.123 0.215 1.00 0.00 C ATOM 234 CG1 ILE A 211 -15.178 -0.441 0.413 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.729 -2.556 0.804 1.00 0.00 C ATOM 236 CD1 ILE A 211 -16.366 -1.319 0.143 1.00 0.00 C ATOM 0 H ILE A 211 -13.374 1.542 1.731 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.817 -0.831 1.156 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.610 -1.237 -0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.243 -0.075 1.438 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.235 0.430 -0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -14.528 -3.156 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -12.766 -3.011 0.572 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.858 -2.510 1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -17.282 -0.752 0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -16.335 -1.665 -0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -16.344 -2.178 0.814 1.00 0.00 H new ATOM 248 N PRO A 212 -11.069 0.348 -1.074 1.00 0.00 N ATOM 249 CA PRO A 212 -10.526 1.173 -2.180 1.00 0.00 C ATOM 250 C PRO A 212 -11.531 1.345 -3.332 1.00 0.00 C ATOM 251 O PRO A 212 -12.469 0.559 -3.452 1.00 0.00 O ATOM 252 CB PRO A 212 -9.249 0.403 -2.619 1.00 0.00 C ATOM 253 CG PRO A 212 -9.495 -1.013 -2.210 1.00 0.00 C ATOM 254 CD PRO A 212 -10.339 -0.949 -0.951 1.00 0.00 C ATOM 0 HA PRO A 212 -10.311 2.195 -1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.090 0.482 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.359 0.805 -2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -10.012 -1.562 -2.998 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.556 -1.533 -2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -11.028 -1.791 -0.889 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.721 -0.976 -0.054 1.00 0.00 H new ATOM 262 N GLU A 213 -11.289 2.368 -4.186 1.00 0.00 N ATOM 263 CA GLU A 213 -12.239 2.845 -5.229 1.00 0.00 C ATOM 264 C GLU A 213 -12.743 1.717 -6.174 1.00 0.00 C ATOM 265 O GLU A 213 -13.918 1.703 -6.590 1.00 0.00 O ATOM 266 CB GLU A 213 -11.590 4.008 -6.018 1.00 0.00 C ATOM 267 CG GLU A 213 -10.265 3.639 -6.712 1.00 0.00 C ATOM 268 CD GLU A 213 -9.600 4.837 -7.396 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.912 5.121 -8.572 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.771 5.514 -6.751 1.00 0.00 O ATOM 0 H GLU A 213 -10.416 2.895 -4.172 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.134 3.204 -4.720 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.296 4.360 -6.771 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.411 4.839 -5.336 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.579 3.220 -5.976 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.452 2.861 -7.453 1.00 0.00 H new ATOM 277 N SER A 214 -11.855 0.763 -6.452 1.00 0.00 N ATOM 278 CA SER A 214 -12.157 -0.420 -7.258 1.00 0.00 C ATOM 279 C SER A 214 -13.133 -1.361 -6.510 1.00 0.00 C ATOM 280 O SER A 214 -14.185 -1.755 -7.047 1.00 0.00 O ATOM 281 CB SER A 214 -10.827 -1.136 -7.578 1.00 0.00 C ATOM 282 OG SER A 214 -10.079 -1.371 -6.390 1.00 0.00 O ATOM 0 H SER A 214 -10.891 0.790 -6.119 1.00 0.00 H new ATOM 0 HA SER A 214 -12.648 -0.125 -8.186 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.030 -2.083 -8.078 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.240 -0.530 -8.268 1.00 0.00 H new ATOM 0 HG SER A 214 -9.241 -1.827 -6.616 1.00 0.00 H new ATOM 288 N HIS A 215 -12.790 -1.673 -5.244 1.00 0.00 N ATOM 289 CA HIS A 215 -13.511 -2.668 -4.436 1.00 0.00 C ATOM 290 C HIS A 215 -14.806 -2.085 -3.823 1.00 0.00 C ATOM 291 O HIS A 215 -15.657 -2.854 -3.386 1.00 0.00 O ATOM 292 CB HIS A 215 -12.578 -3.244 -3.330 1.00 0.00 C ATOM 293 CG HIS A 215 -13.080 -4.500 -2.641 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.655 -4.888 -1.388 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.955 -5.465 -3.039 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.228 -6.024 -1.056 1.00 0.00 C ATOM 297 NE2 HIS A 215 -14.022 -6.399 -2.040 1.00 0.00 N ATOM 0 H HIS A 215 -12.005 -1.241 -4.756 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.811 -3.480 -5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.606 -3.458 -3.774 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.421 -2.474 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.497 -5.489 -3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.074 -6.561 -0.131 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.592 -7.245 -2.054 1.00 0.00 H new ATOM 306 N ILE A 216 -14.952 -0.738 -3.770 1.00 0.00 N ATOM 307 CA ILE A 216 -16.224 -0.106 -3.338 1.00 0.00 C ATOM 308 C ILE A 216 -17.249 -0.190 -4.465 1.00 0.00 C ATOM 309 O ILE A 216 -18.402 -0.567 -4.204 1.00 0.00 O ATOM 310 CB ILE A 216 -16.080 1.390 -2.829 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.469 2.046 -2.536 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.306 2.269 -3.815 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.305 1.341 -1.506 1.00 0.00 C ATOM 0 H ILE A 216 -14.216 -0.076 -4.017 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.562 -0.672 -2.470 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.514 1.329 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.306 3.073 -2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.033 2.095 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.235 3.283 -3.421 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.304 1.863 -3.955 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.827 2.288 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.247 1.874 -1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.507 0.322 -1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.768 1.315 -0.558 1.00 0.00 H new ATOM 325 N ASN A 217 -16.816 0.119 -5.708 1.00 0.00 N ATOM 326 CA ASN A 217 -17.689 0.010 -6.893 1.00 0.00 C ATOM 327 C ASN A 217 -18.301 -1.416 -6.959 1.00 0.00 C ATOM 328 O ASN A 217 -19.527 -1.595 -7.107 1.00 0.00 O ATOM 329 CB ASN A 217 -16.894 0.346 -8.190 1.00 0.00 C ATOM 330 CG ASN A 217 -17.775 0.506 -9.439 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.913 0.959 -9.357 1.00 0.00 O ATOM 332 ND2 ASN A 217 -17.258 0.137 -10.600 1.00 0.00 N ATOM 0 H ASN A 217 -15.871 0.444 -5.914 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.502 0.732 -6.810 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.334 1.268 -8.032 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.164 -0.443 -8.371 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -17.808 0.226 -11.454 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.310 -0.236 -10.640 1.00 0.00 H new ATOM 339 N LYS A 218 -17.410 -2.409 -6.742 1.00 0.00 N ATOM 340 CA LYS A 218 -17.763 -3.836 -6.675 1.00 0.00 C ATOM 341 C LYS A 218 -18.648 -4.144 -5.438 1.00 0.00 C ATOM 342 O LYS A 218 -19.688 -4.780 -5.587 1.00 0.00 O ATOM 343 CB LYS A 218 -16.448 -4.695 -6.675 1.00 0.00 C ATOM 344 CG LYS A 218 -16.627 -6.228 -6.902 1.00 0.00 C ATOM 345 CD LYS A 218 -17.123 -7.021 -5.665 1.00 0.00 C ATOM 346 CE LYS A 218 -17.440 -8.490 -5.983 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.240 -9.248 -6.416 1.00 0.00 N ATOM 0 H LYS A 218 -16.414 -2.235 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.355 -4.098 -7.552 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.786 -4.309 -7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.942 -4.547 -5.721 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.333 -6.379 -7.718 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.673 -6.646 -7.224 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.363 -6.979 -4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.016 -6.540 -5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.868 -8.966 -5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.196 -8.534 -6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.506 -10.233 -6.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.845 -8.812 -7.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.527 -9.231 -5.659 1.00 0.00 H new ATOM 361 N HIS A 219 -18.228 -3.694 -4.228 1.00 0.00 N ATOM 362 CA HIS A 219 -18.853 -4.140 -2.945 1.00 0.00 C ATOM 363 C HIS A 219 -20.293 -3.664 -2.866 1.00 0.00 C ATOM 364 O HIS A 219 -21.163 -4.430 -2.488 1.00 0.00 O ATOM 365 CB HIS A 219 -18.083 -3.641 -1.674 1.00 0.00 C ATOM 366 CG HIS A 219 -17.914 -4.682 -0.581 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.616 -4.684 0.636 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.019 -5.699 -0.559 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.096 -5.697 1.320 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.140 -6.329 0.637 1.00 0.00 N ATOM 0 H HIS A 219 -17.465 -3.027 -4.109 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.807 -5.229 -2.951 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.097 -3.291 -1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.612 -2.783 -1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.333 -5.961 -1.351 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.411 -5.977 2.314 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.601 -7.135 0.954 1.00 0.00 H new ATOM 378 N LEU A 220 -20.513 -2.386 -3.224 1.00 0.00 N ATOM 379 CA LEU A 220 -21.837 -1.758 -3.145 1.00 0.00 C ATOM 380 C LEU A 220 -22.774 -2.401 -4.187 1.00 0.00 C ATOM 381 O LEU A 220 -23.958 -2.549 -3.926 1.00 0.00 O ATOM 382 CB LEU A 220 -21.738 -0.198 -3.314 1.00 0.00 C ATOM 383 CG LEU A 220 -21.652 0.392 -4.779 1.00 0.00 C ATOM 384 CD1 LEU A 220 -23.062 0.686 -5.355 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.746 1.645 -4.854 1.00 0.00 C ATOM 0 H LEU A 220 -19.782 -1.767 -3.573 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.260 -1.932 -2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.607 0.245 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.858 0.141 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.189 -0.375 -5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.966 1.090 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.641 -0.237 -5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.571 1.411 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.719 2.013 -5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.144 2.421 -4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.737 1.384 -4.535 1.00 0.00 H new ATOM 397 N ASP A 221 -22.203 -2.769 -5.365 1.00 0.00 N ATOM 398 CA ASP A 221 -22.924 -3.484 -6.447 1.00 0.00 C ATOM 399 C ASP A 221 -23.440 -4.854 -5.936 1.00 0.00 C ATOM 400 O ASP A 221 -24.634 -5.161 -6.011 1.00 0.00 O ATOM 401 CB ASP A 221 -21.956 -3.674 -7.651 1.00 0.00 C ATOM 402 CG ASP A 221 -22.599 -4.293 -8.902 1.00 0.00 C ATOM 403 OD1 ASP A 221 -22.700 -5.534 -8.988 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.980 -3.540 -9.826 1.00 0.00 O ATOM 0 H ASP A 221 -21.227 -2.576 -5.589 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.788 -2.900 -6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.535 -2.704 -7.918 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.126 -4.306 -7.336 1.00 0.00 H new ATOM 409 N SER A 222 -22.494 -5.643 -5.394 1.00 0.00 N ATOM 410 CA SER A 222 -22.735 -6.985 -4.815 1.00 0.00 C ATOM 411 C SER A 222 -23.682 -6.911 -3.590 1.00 0.00 C ATOM 412 O SER A 222 -24.507 -7.806 -3.362 1.00 0.00 O ATOM 413 CB SER A 222 -21.363 -7.599 -4.420 1.00 0.00 C ATOM 414 OG SER A 222 -21.501 -8.860 -3.794 1.00 0.00 O ATOM 0 H SER A 222 -21.515 -5.361 -5.344 1.00 0.00 H new ATOM 0 HA SER A 222 -23.227 -7.617 -5.554 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.744 -7.704 -5.311 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.842 -6.917 -3.748 1.00 0.00 H new ATOM 0 HG SER A 222 -20.615 -9.210 -3.564 1.00 0.00 H new ATOM 420 N CYS A 223 -23.567 -5.807 -2.839 1.00 0.00 N ATOM 421 CA CYS A 223 -24.339 -5.552 -1.608 1.00 0.00 C ATOM 422 C CYS A 223 -25.766 -5.064 -1.923 1.00 0.00 C ATOM 423 O CYS A 223 -26.687 -5.300 -1.142 1.00 0.00 O ATOM 424 CB CYS A 223 -23.586 -4.532 -0.728 1.00 0.00 C ATOM 425 SG CYS A 223 -22.208 -5.254 0.213 1.00 0.00 S ATOM 0 H CYS A 223 -22.924 -5.050 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.438 -6.490 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.202 -3.733 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.290 -4.076 -0.032 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.134 -5.253 -0.520 1.00 0.00 H new ATOM 430 N LEU A 224 -25.923 -4.372 -3.069 1.00 0.00 N ATOM 431 CA LEU A 224 -27.241 -3.911 -3.569 1.00 0.00 C ATOM 432 C LEU A 224 -27.970 -5.115 -4.199 1.00 0.00 C ATOM 433 O LEU A 224 -29.204 -5.173 -4.224 1.00 0.00 O ATOM 434 CB LEU A 224 -27.029 -2.747 -4.595 1.00 0.00 C ATOM 435 CG LEU A 224 -28.266 -1.880 -5.033 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.166 -2.582 -6.069 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.079 -1.398 -3.813 1.00 0.00 C ATOM 0 H LEU A 224 -25.144 -4.116 -3.675 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.856 -3.522 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.285 -2.070 -4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.594 -3.179 -5.497 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.857 -1.003 -5.534 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.000 -1.930 -6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.586 -2.802 -6.965 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.549 -3.511 -5.648 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.926 -0.802 -4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.443 -2.260 -3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -28.443 -0.791 -3.169 1.00 0.00 H new