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 149:sc= 0.397 USER MOD Set 1.2: A 207 CYS SG : rot -55:sc= -0.708 USER MOD Set 1.3: A 219 HIS : no HD1:sc= -0.175 X(o=-0.55,f=-0.61) USER MOD Set 1.4: A 223 CYS SG : rot 92:sc= -0.0619 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 X(o=0,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0.0084 USER MOD Single : A 215 HIS : no HD1:sc= -0.56 K(o=-0.56,f=-2.2!) USER MOD Single : A 217 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 218 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.338) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.461 6.396 -4.195 1.00 0.00 N ATOM 79 CA THR A 200 -9.294 6.858 -3.077 1.00 0.00 C ATOM 80 C THR A 200 -10.061 5.672 -2.458 1.00 0.00 C ATOM 81 O THR A 200 -10.338 4.682 -3.136 1.00 0.00 O ATOM 82 CB THR A 200 -10.282 7.981 -3.548 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.891 8.615 -2.414 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.388 7.457 -4.489 1.00 0.00 C ATOM 0 HA THR A 200 -8.645 7.284 -2.312 1.00 0.00 H new ATOM 0 HB THR A 200 -9.685 8.699 -4.111 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.504 9.315 -2.721 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.039 8.281 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.933 7.023 -5.379 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.974 6.696 -3.973 1.00 0.00 H new ATOM 92 N LYS A 201 -10.364 5.759 -1.153 1.00 0.00 N ATOM 93 CA LYS A 201 -11.198 4.767 -0.443 1.00 0.00 C ATOM 94 C LYS A 201 -12.474 5.439 0.075 1.00 0.00 C ATOM 95 O LYS A 201 -12.423 6.600 0.490 1.00 0.00 O ATOM 96 CB LYS A 201 -10.430 4.131 0.752 1.00 0.00 C ATOM 97 CG LYS A 201 -9.139 3.374 0.378 1.00 0.00 C ATOM 98 CD LYS A 201 -8.560 2.592 1.578 1.00 0.00 C ATOM 99 CE LYS A 201 -7.435 1.630 1.177 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.980 0.805 2.331 1.00 0.00 N ATOM 0 H LYS A 201 -10.038 6.520 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.452 3.976 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.177 4.919 1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.099 3.442 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.347 2.683 -0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.395 4.083 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.181 3.298 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.360 2.028 2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.783 0.977 0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.593 2.199 0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -6.219 0.167 2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.625 1.428 3.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.778 0.244 2.692 1.00 0.00 H new ATOM 114 N VAL A 202 -13.609 4.711 0.074 1.00 0.00 N ATOM 115 CA VAL A 202 -14.891 5.212 0.645 1.00 0.00 C ATOM 116 C VAL A 202 -15.649 4.063 1.329 1.00 0.00 C ATOM 117 O VAL A 202 -15.274 2.888 1.191 1.00 0.00 O ATOM 118 CB VAL A 202 -15.842 5.926 -0.412 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.241 7.250 -0.945 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.212 4.976 -1.573 1.00 0.00 C ATOM 0 H VAL A 202 -13.671 3.770 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.613 5.977 1.371 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.759 6.182 0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.928 7.698 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.084 7.938 -0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.288 7.046 -1.433 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.862 5.497 -2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.304 4.657 -2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.731 4.103 -1.177 1.00 0.00 H new ATOM 130 N ASP A 203 -16.712 4.422 2.072 1.00 0.00 N ATOM 131 CA ASP A 203 -17.565 3.459 2.797 1.00 0.00 C ATOM 132 C ASP A 203 -18.668 2.915 1.873 1.00 0.00 C ATOM 133 O ASP A 203 -19.129 3.606 0.952 1.00 0.00 O ATOM 134 CB ASP A 203 -18.196 4.088 4.073 1.00 0.00 C ATOM 135 CG ASP A 203 -19.286 5.133 3.772 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.943 6.239 3.304 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.488 4.857 3.994 1.00 0.00 O ATOM 0 H ASP A 203 -17.006 5.392 2.188 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.926 2.635 3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.625 3.294 4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.409 4.556 4.664 1.00 0.00 H new ATOM 142 N CYS A 204 -19.042 1.655 2.115 1.00 0.00 N ATOM 143 CA CYS A 204 -20.122 0.965 1.393 1.00 0.00 C ATOM 144 C CYS A 204 -21.470 1.531 1.872 1.00 0.00 C ATOM 145 O CYS A 204 -21.755 1.465 3.066 1.00 0.00 O ATOM 146 CB CYS A 204 -20.000 -0.566 1.654 1.00 0.00 C ATOM 147 SG CYS A 204 -20.721 -1.698 0.413 1.00 0.00 S ATOM 0 H CYS A 204 -18.599 1.075 2.827 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.051 1.127 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.941 -0.806 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.467 -0.781 2.615 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.038 -2.804 0.385 1.00 0.00 H new ATOM 152 N PRO A 205 -22.311 2.126 0.973 1.00 0.00 N ATOM 153 CA PRO A 205 -23.631 2.696 1.375 1.00 0.00 C ATOM 154 C PRO A 205 -24.563 1.621 1.976 1.00 0.00 C ATOM 155 O PRO A 205 -25.460 1.930 2.767 1.00 0.00 O ATOM 156 CB PRO A 205 -24.188 3.280 0.042 1.00 0.00 C ATOM 157 CG PRO A 205 -23.452 2.536 -1.034 1.00 0.00 C ATOM 158 CD PRO A 205 -22.060 2.327 -0.477 1.00 0.00 C ATOM 0 HA PRO A 205 -23.549 3.447 2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.265 3.130 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.010 4.353 -0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.935 1.585 -1.259 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.425 3.107 -1.962 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.570 1.463 -0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.418 3.188 -0.660 1.00 0.00 H new ATOM 166 N VAL A 206 -24.321 0.358 1.583 1.00 0.00 N ATOM 167 CA VAL A 206 -25.108 -0.796 2.029 1.00 0.00 C ATOM 168 C VAL A 206 -24.585 -1.371 3.380 1.00 0.00 C ATOM 169 O VAL A 206 -25.350 -1.480 4.337 1.00 0.00 O ATOM 170 CB VAL A 206 -25.125 -1.924 0.932 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.171 -3.021 1.270 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.353 -1.341 -0.497 1.00 0.00 C ATOM 0 H VAL A 206 -23.567 0.112 0.942 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.127 -0.443 2.188 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.140 -2.392 0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.159 -3.786 0.494 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -25.925 -3.474 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.163 -2.573 1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.358 -2.153 -1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.310 -0.819 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.551 -0.643 -0.737 1.00 0.00 H new ATOM 182 N CYS A 207 -23.272 -1.739 3.453 1.00 0.00 N ATOM 183 CA CYS A 207 -22.718 -2.503 4.625 1.00 0.00 C ATOM 184 C CYS A 207 -21.583 -1.755 5.365 1.00 0.00 C ATOM 185 O CYS A 207 -20.929 -2.323 6.229 1.00 0.00 O ATOM 186 CB CYS A 207 -22.253 -3.917 4.194 1.00 0.00 C ATOM 187 SG CYS A 207 -20.611 -4.015 3.393 1.00 0.00 S ATOM 0 H CYS A 207 -22.584 -1.526 2.731 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.537 -2.600 5.338 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.244 -4.559 5.075 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.994 -4.328 3.508 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.581 -3.219 2.366 1.00 0.00 H new ATOM 192 N GLY A 208 -21.330 -0.490 4.987 1.00 0.00 N ATOM 193 CA GLY A 208 -20.562 0.465 5.809 1.00 0.00 C ATOM 194 C GLY A 208 -19.049 0.290 5.800 1.00 0.00 C ATOM 195 O GLY A 208 -18.345 1.029 6.499 1.00 0.00 O ATOM 0 H GLY A 208 -21.652 -0.099 4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.793 1.474 5.468 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.910 0.389 6.839 1.00 0.00 H new ATOM 199 N VAL A 209 -18.537 -0.673 5.018 1.00 0.00 N ATOM 200 CA VAL A 209 -17.099 -1.023 5.043 1.00 0.00 C ATOM 201 C VAL A 209 -16.260 -0.118 4.107 1.00 0.00 C ATOM 202 O VAL A 209 -16.685 0.204 2.990 1.00 0.00 O ATOM 203 CB VAL A 209 -16.863 -2.546 4.715 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.591 -3.445 5.749 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.288 -2.900 3.273 1.00 0.00 C ATOM 0 H VAL A 209 -19.090 -1.224 4.362 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.755 -0.844 6.062 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.792 -2.735 4.786 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.417 -4.493 5.506 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.208 -3.235 6.747 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.661 -3.239 5.721 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.108 -3.959 3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.349 -2.685 3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.708 -2.306 2.567 1.00 0.00 H new ATOM 215 N ASN A 210 -15.079 0.301 4.597 1.00 0.00 N ATOM 216 CA ASN A 210 -14.163 1.202 3.867 1.00 0.00 C ATOM 217 C ASN A 210 -13.153 0.393 3.039 1.00 0.00 C ATOM 218 O ASN A 210 -12.428 -0.452 3.579 1.00 0.00 O ATOM 219 CB ASN A 210 -13.417 2.135 4.849 1.00 0.00 C ATOM 220 CG ASN A 210 -12.485 3.131 4.144 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.283 2.886 3.991 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.036 4.248 3.688 1.00 0.00 N ATOM 0 H ASN A 210 -14.730 0.024 5.514 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.760 1.813 3.190 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.147 2.687 5.442 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.834 1.530 5.543 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.465 4.934 3.195 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.031 4.421 3.830 1.00 0.00 H new ATOM 229 N ILE A 211 -13.103 0.683 1.728 1.00 0.00 N ATOM 230 CA ILE A 211 -12.245 -0.023 0.749 1.00 0.00 C ATOM 231 C ILE A 211 -11.963 0.891 -0.465 1.00 0.00 C ATOM 232 O ILE A 211 -12.720 1.840 -0.695 1.00 0.00 O ATOM 233 CB ILE A 211 -12.881 -1.402 0.259 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.410 -1.469 0.512 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.166 -2.617 0.892 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.076 -2.749 0.068 1.00 0.00 C ATOM 0 H ILE A 211 -13.664 1.424 1.308 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.310 -0.263 1.256 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.728 -1.445 -0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.593 -1.333 1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.885 -0.633 -0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.627 -3.538 0.534 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.113 -2.606 0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.253 -2.566 1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.143 -2.699 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -14.932 -2.881 -1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.635 -3.592 0.600 1.00 0.00 H new ATOM 248 N PRO A 212 -10.856 0.633 -1.262 1.00 0.00 N ATOM 249 CA PRO A 212 -10.496 1.463 -2.445 1.00 0.00 C ATOM 250 C PRO A 212 -11.569 1.466 -3.544 1.00 0.00 C ATOM 251 O PRO A 212 -12.348 0.520 -3.650 1.00 0.00 O ATOM 252 CB PRO A 212 -9.169 0.828 -2.956 1.00 0.00 C ATOM 253 CG PRO A 212 -9.189 -0.566 -2.415 1.00 0.00 C ATOM 254 CD PRO A 212 -9.855 -0.459 -1.063 1.00 0.00 C ATOM 0 HA PRO A 212 -10.400 2.514 -2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.121 0.831 -4.045 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.301 1.381 -2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.742 -1.236 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.180 -0.968 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.332 -1.395 -0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.139 -0.211 -0.280 1.00 0.00 H new ATOM 262 N GLU A 213 -11.502 2.511 -4.393 1.00 0.00 N ATOM 263 CA GLU A 213 -12.517 2.869 -5.412 1.00 0.00 C ATOM 264 C GLU A 213 -12.961 1.677 -6.289 1.00 0.00 C ATOM 265 O GLU A 213 -14.144 1.564 -6.648 1.00 0.00 O ATOM 266 CB GLU A 213 -11.971 4.037 -6.278 1.00 0.00 C ATOM 267 CG GLU A 213 -10.598 3.764 -6.934 1.00 0.00 C ATOM 268 CD GLU A 213 -10.025 4.977 -7.693 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.485 5.891 -7.038 1.00 0.00 O ATOM 270 OE2 GLU A 213 -10.105 5.018 -8.939 1.00 0.00 O ATOM 0 H GLU A 213 -10.711 3.155 -4.390 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.418 3.183 -4.885 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.695 4.261 -7.061 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.891 4.927 -5.655 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.890 3.461 -6.163 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.695 2.926 -7.625 1.00 0.00 H new ATOM 277 N SER A 214 -12.011 0.777 -6.572 1.00 0.00 N ATOM 278 CA SER A 214 -12.243 -0.415 -7.391 1.00 0.00 C ATOM 279 C SER A 214 -13.128 -1.443 -6.643 1.00 0.00 C ATOM 280 O SER A 214 -14.194 -1.851 -7.145 1.00 0.00 O ATOM 281 CB SER A 214 -10.872 -1.029 -7.755 1.00 0.00 C ATOM 282 OG SER A 214 -10.073 -1.219 -6.593 1.00 0.00 O ATOM 0 H SER A 214 -11.052 0.858 -6.235 1.00 0.00 H new ATOM 0 HA SER A 214 -12.777 -0.137 -8.300 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.020 -1.984 -8.259 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.352 -0.376 -8.456 1.00 0.00 H new ATOM 0 HG SER A 214 -9.212 -1.610 -6.849 1.00 0.00 H new ATOM 288 N HIS A 215 -12.716 -1.799 -5.403 1.00 0.00 N ATOM 289 CA HIS A 215 -13.373 -2.864 -4.631 1.00 0.00 C ATOM 290 C HIS A 215 -14.658 -2.357 -3.948 1.00 0.00 C ATOM 291 O HIS A 215 -15.537 -3.154 -3.641 1.00 0.00 O ATOM 292 CB HIS A 215 -12.391 -3.468 -3.588 1.00 0.00 C ATOM 293 CG HIS A 215 -12.932 -4.672 -2.830 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.634 -4.927 -1.511 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.751 -5.686 -3.220 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.244 -6.023 -1.122 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.929 -6.509 -2.138 1.00 0.00 N ATOM 0 H HIS A 215 -11.931 -1.360 -4.922 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.662 -3.651 -5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.473 -3.759 -4.099 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.123 -2.693 -2.869 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.182 -5.818 -4.202 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.193 -6.455 -0.133 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.497 -7.356 -2.122 1.00 0.00 H new ATOM 306 N ILE A 216 -14.764 -1.035 -3.708 1.00 0.00 N ATOM 307 CA ILE A 216 -15.941 -0.450 -3.045 1.00 0.00 C ATOM 308 C ILE A 216 -17.107 -0.273 -4.031 1.00 0.00 C ATOM 309 O ILE A 216 -18.268 -0.500 -3.657 1.00 0.00 O ATOM 310 CB ILE A 216 -15.616 0.907 -2.318 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.826 1.385 -1.463 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.182 2.004 -3.302 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.231 0.413 -0.395 1.00 0.00 C ATOM 0 H ILE A 216 -14.048 -0.355 -3.964 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.244 -1.160 -2.275 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.774 0.716 -1.653 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.577 2.339 -0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.677 1.564 -2.121 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -14.969 2.921 -2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.286 1.682 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.983 2.188 -4.018 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.080 0.814 0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.512 -0.535 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.396 0.253 0.287 1.00 0.00 H new ATOM 325 N ASN A 217 -16.795 0.105 -5.291 1.00 0.00 N ATOM 326 CA ASN A 217 -17.809 0.185 -6.363 1.00 0.00 C ATOM 327 C ASN A 217 -18.385 -1.221 -6.610 1.00 0.00 C ATOM 328 O ASN A 217 -19.607 -1.408 -6.746 1.00 0.00 O ATOM 329 CB ASN A 217 -17.195 0.748 -7.671 1.00 0.00 C ATOM 330 CG ASN A 217 -18.238 1.074 -8.743 1.00 0.00 C ATOM 331 OD1 ASN A 217 -19.359 1.483 -8.433 1.00 0.00 O ATOM 332 ND2 ASN A 217 -17.890 0.879 -10.002 1.00 0.00 N ATOM 0 H ASN A 217 -15.853 0.358 -5.588 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.603 0.863 -6.051 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.630 1.651 -7.439 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.487 0.023 -8.072 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -18.557 1.068 -10.750 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.954 0.540 -10.226 1.00 0.00 H new ATOM 339 N LYS A 218 -17.461 -2.198 -6.614 1.00 0.00 N ATOM 340 CA LYS A 218 -17.780 -3.625 -6.717 1.00 0.00 C ATOM 341 C LYS A 218 -18.626 -4.064 -5.498 1.00 0.00 C ATOM 342 O LYS A 218 -19.641 -4.749 -5.666 1.00 0.00 O ATOM 343 CB LYS A 218 -16.442 -4.441 -6.815 1.00 0.00 C ATOM 344 CG LYS A 218 -16.544 -5.886 -7.379 1.00 0.00 C ATOM 345 CD LYS A 218 -17.309 -6.877 -6.465 1.00 0.00 C ATOM 346 CE LYS A 218 -17.515 -8.257 -7.095 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.386 -9.124 -6.251 1.00 0.00 N ATOM 0 H LYS A 218 -16.461 -2.012 -6.545 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.369 -3.817 -7.614 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.747 -3.880 -7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.003 -4.495 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.038 -5.850 -8.350 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.538 -6.269 -7.548 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.762 -6.992 -5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.281 -6.452 -6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.962 -8.143 -8.082 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.548 -8.740 -7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -18.177 -10.123 -6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -18.206 -8.924 -5.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -19.384 -8.930 -6.469 1.00 0.00 H new ATOM 361 N HIS A 219 -18.210 -3.646 -4.279 1.00 0.00 N ATOM 362 CA HIS A 219 -18.829 -4.125 -3.023 1.00 0.00 C ATOM 363 C HIS A 219 -20.281 -3.683 -2.939 1.00 0.00 C ATOM 364 O HIS A 219 -21.149 -4.495 -2.670 1.00 0.00 O ATOM 365 CB HIS A 219 -18.061 -3.637 -1.745 1.00 0.00 C ATOM 366 CG HIS A 219 -17.887 -4.701 -0.683 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.523 -4.675 0.564 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.034 -5.755 -0.721 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.001 -5.715 1.210 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.105 -6.381 0.477 1.00 0.00 N ATOM 0 H HIS A 219 -17.450 -2.980 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.773 -5.213 -3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.078 -3.272 -2.043 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.597 -2.792 -1.313 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.411 -6.042 -1.555 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.273 -5.991 2.218 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.576 -7.204 0.765 1.00 0.00 H new ATOM 378 N LEU A 220 -20.519 -2.384 -3.193 1.00 0.00 N ATOM 379 CA LEU A 220 -21.850 -1.779 -3.063 1.00 0.00 C ATOM 380 C LEU A 220 -22.813 -2.377 -4.106 1.00 0.00 C ATOM 381 O LEU A 220 -24.001 -2.527 -3.833 1.00 0.00 O ATOM 382 CB LEU A 220 -21.755 -0.215 -3.150 1.00 0.00 C ATOM 383 CG LEU A 220 -21.631 0.463 -4.572 1.00 0.00 C ATOM 384 CD1 LEU A 220 -23.013 0.733 -5.209 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.781 1.759 -4.518 1.00 0.00 C ATOM 0 H LEU A 220 -19.796 -1.730 -3.492 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.259 -2.014 -2.080 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.640 0.197 -2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.893 0.096 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.111 -0.249 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.879 1.200 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.549 -0.209 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.587 1.399 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.719 2.195 -5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.247 2.472 -3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.778 1.522 -4.163 1.00 0.00 H new ATOM 397 N ASP A 221 -22.260 -2.716 -5.286 1.00 0.00 N ATOM 398 CA ASP A 221 -22.980 -3.403 -6.379 1.00 0.00 C ATOM 399 C ASP A 221 -23.521 -4.769 -5.911 1.00 0.00 C ATOM 400 O ASP A 221 -24.731 -5.030 -5.941 1.00 0.00 O ATOM 401 CB ASP A 221 -22.005 -3.612 -7.567 1.00 0.00 C ATOM 402 CG ASP A 221 -22.597 -4.450 -8.720 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.520 -3.964 -9.406 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.162 -5.607 -8.926 1.00 0.00 O ATOM 0 H ASP A 221 -21.285 -2.518 -5.512 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.826 -2.788 -6.685 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.706 -2.638 -7.955 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.102 -4.101 -7.202 1.00 0.00 H new ATOM 409 N SER A 222 -22.587 -5.614 -5.449 1.00 0.00 N ATOM 410 CA SER A 222 -22.870 -6.974 -4.965 1.00 0.00 C ATOM 411 C SER A 222 -23.733 -6.937 -3.685 1.00 0.00 C ATOM 412 O SER A 222 -24.513 -7.845 -3.430 1.00 0.00 O ATOM 413 CB SER A 222 -21.528 -7.694 -4.702 1.00 0.00 C ATOM 414 OG SER A 222 -21.708 -9.027 -4.235 1.00 0.00 O ATOM 0 H SER A 222 -21.598 -5.368 -5.400 1.00 0.00 H new ATOM 0 HA SER A 222 -23.436 -7.518 -5.721 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.942 -7.710 -5.621 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.954 -7.129 -3.967 1.00 0.00 H new ATOM 0 HG SER A 222 -20.833 -9.442 -4.084 1.00 0.00 H new ATOM 420 N CYS A 223 -23.594 -5.855 -2.917 1.00 0.00 N ATOM 421 CA CYS A 223 -24.284 -5.666 -1.634 1.00 0.00 C ATOM 422 C CYS A 223 -25.736 -5.186 -1.827 1.00 0.00 C ATOM 423 O CYS A 223 -26.613 -5.505 -1.017 1.00 0.00 O ATOM 424 CB CYS A 223 -23.486 -4.674 -0.763 1.00 0.00 C ATOM 425 SG CYS A 223 -22.016 -5.401 0.017 1.00 0.00 S ATOM 0 H CYS A 223 -22.991 -5.072 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.337 -6.630 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.178 -3.830 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.141 -4.279 0.014 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.986 -5.233 -0.758 1.00 0.00 H new ATOM 430 N LEU A 224 -25.978 -4.415 -2.904 1.00 0.00 N ATOM 431 CA LEU A 224 -27.314 -3.853 -3.217 1.00 0.00 C ATOM 432 C LEU A 224 -28.175 -4.935 -3.920 1.00 0.00 C ATOM 433 O LEU A 224 -29.394 -4.800 -4.029 1.00 0.00 O ATOM 434 CB LEU A 224 -27.154 -2.557 -4.099 1.00 0.00 C ATOM 435 CG LEU A 224 -28.094 -1.340 -3.771 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.609 -0.055 -4.478 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.571 -1.631 -4.124 1.00 0.00 C ATOM 0 H LEU A 224 -25.259 -4.162 -3.582 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.826 -3.562 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.122 -2.218 -4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -27.315 -2.836 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.042 -1.183 -2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.278 0.770 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -26.600 0.185 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.607 -0.212 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.182 -0.762 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.655 -1.846 -5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.919 -2.491 -3.552 1.00 0.00 H new