USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 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= 0.433 USER MOD Set 1.2: A 207 CYS SG : rot -57:sc= -0.726 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0798 K(o=-0.23,f=-1.3) USER MOD Set 1.4: A 223 CYS SG : rot 85:sc= -0.0216 USER MOD Set 2.1: A 218 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 222 SER OG : rot 180: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 X(o=0,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0.00552 USER MOD Single : A 215 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-0.29) USER MOD Single : A 217 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.411 6.253 -4.151 1.00 0.00 N ATOM 79 CA THR A 200 -9.235 6.851 -3.087 1.00 0.00 C ATOM 80 C THR A 200 -10.146 5.786 -2.447 1.00 0.00 C ATOM 81 O THR A 200 -10.572 4.847 -3.123 1.00 0.00 O ATOM 82 CB THR A 200 -10.074 8.050 -3.645 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.672 8.785 -2.570 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.184 7.612 -4.627 1.00 0.00 C ATOM 0 HA THR A 200 -8.573 7.238 -2.313 1.00 0.00 H new ATOM 0 HB THR A 200 -9.373 8.677 -4.196 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.192 9.532 -2.934 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.728 8.490 -4.976 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.735 7.100 -5.478 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.873 6.937 -4.120 1.00 0.00 H new ATOM 92 N LYS A 201 -10.426 5.921 -1.137 1.00 0.00 N ATOM 93 CA LYS A 201 -11.256 4.954 -0.389 1.00 0.00 C ATOM 94 C LYS A 201 -12.507 5.629 0.165 1.00 0.00 C ATOM 95 O LYS A 201 -12.430 6.765 0.637 1.00 0.00 O ATOM 96 CB LYS A 201 -10.463 4.330 0.786 1.00 0.00 C ATOM 97 CG LYS A 201 -9.183 3.578 0.380 1.00 0.00 C ATOM 98 CD LYS A 201 -8.490 2.900 1.578 1.00 0.00 C ATOM 99 CE LYS A 201 -7.286 2.042 1.154 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.567 1.480 2.329 1.00 0.00 N ATOM 0 H LYS A 201 -10.087 6.697 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.544 4.167 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.195 5.122 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.117 3.641 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.430 2.824 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.489 4.276 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.158 3.664 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.211 2.274 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.627 1.229 0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.599 2.647 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.762 0.908 2.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.220 2.256 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.216 0.882 2.880 1.00 0.00 H new ATOM 114 N VAL A 202 -13.646 4.912 0.130 1.00 0.00 N ATOM 115 CA VAL A 202 -14.936 5.377 0.694 1.00 0.00 C ATOM 116 C VAL A 202 -15.682 4.187 1.341 1.00 0.00 C ATOM 117 O VAL A 202 -15.387 3.018 1.041 1.00 0.00 O ATOM 118 CB VAL A 202 -15.864 6.082 -0.387 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.307 7.453 -0.839 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.097 5.170 -1.612 1.00 0.00 C ATOM 0 H VAL A 202 -13.702 3.986 -0.293 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.705 6.129 1.449 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.822 6.260 0.102 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.978 7.893 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.231 8.117 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.320 7.317 -1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.735 5.683 -2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.140 4.936 -2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.580 4.247 -1.292 1.00 0.00 H new ATOM 130 N ASP A 203 -16.645 4.501 2.229 1.00 0.00 N ATOM 131 CA ASP A 203 -17.441 3.487 2.968 1.00 0.00 C ATOM 132 C ASP A 203 -18.578 2.948 2.078 1.00 0.00 C ATOM 133 O ASP A 203 -19.101 3.670 1.219 1.00 0.00 O ATOM 134 CB ASP A 203 -18.012 4.058 4.301 1.00 0.00 C ATOM 135 CG ASP A 203 -19.148 5.081 4.098 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.856 6.225 3.688 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.331 4.746 4.334 1.00 0.00 O ATOM 0 H ASP A 203 -16.897 5.462 2.458 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.773 2.665 3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.381 3.234 4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.204 4.531 4.860 1.00 0.00 H new ATOM 142 N CYS A 204 -18.918 1.667 2.268 1.00 0.00 N ATOM 143 CA CYS A 204 -19.934 0.972 1.461 1.00 0.00 C ATOM 144 C CYS A 204 -21.342 1.340 1.945 1.00 0.00 C ATOM 145 O CYS A 204 -21.736 0.922 3.024 1.00 0.00 O ATOM 146 CB CYS A 204 -19.665 -0.554 1.506 1.00 0.00 C ATOM 147 SG CYS A 204 -20.636 -1.616 0.374 1.00 0.00 S ATOM 0 H CYS A 204 -18.496 1.080 2.987 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.871 1.289 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.608 -0.716 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.843 -0.897 2.525 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.095 -2.796 0.315 1.00 0.00 H new ATOM 152 N PRO A 205 -22.133 2.125 1.134 1.00 0.00 N ATOM 153 CA PRO A 205 -23.447 2.707 1.567 1.00 0.00 C ATOM 154 C PRO A 205 -24.447 1.654 2.091 1.00 0.00 C ATOM 155 O PRO A 205 -25.359 1.981 2.856 1.00 0.00 O ATOM 156 CB PRO A 205 -23.976 3.404 0.274 1.00 0.00 C ATOM 157 CG PRO A 205 -23.196 2.779 -0.841 1.00 0.00 C ATOM 158 CD PRO A 205 -21.829 2.510 -0.270 1.00 0.00 C ATOM 0 HA PRO A 205 -23.326 3.385 2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.047 3.243 0.147 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.818 4.482 0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.668 1.857 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.138 3.445 -1.702 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.315 1.712 -0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.189 3.391 -0.319 1.00 0.00 H new ATOM 166 N VAL A 206 -24.264 0.398 1.651 1.00 0.00 N ATOM 167 CA VAL A 206 -25.131 -0.722 2.029 1.00 0.00 C ATOM 168 C VAL A 206 -24.686 -1.366 3.377 1.00 0.00 C ATOM 169 O VAL A 206 -25.487 -1.458 4.306 1.00 0.00 O ATOM 170 CB VAL A 206 -25.190 -1.807 0.893 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.346 -2.816 1.142 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.305 -1.160 -0.521 1.00 0.00 C ATOM 0 H VAL A 206 -23.507 0.134 1.021 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.133 -0.317 2.167 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.249 -2.357 0.922 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.363 -3.555 0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.191 -3.319 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.296 -2.282 1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.343 -1.944 -1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.214 -0.560 -0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.439 -0.523 -0.701 1.00 0.00 H new ATOM 182 N CYS A 207 -23.398 -1.804 3.488 1.00 0.00 N ATOM 183 CA CYS A 207 -22.923 -2.596 4.672 1.00 0.00 C ATOM 184 C CYS A 207 -21.990 -1.778 5.605 1.00 0.00 C ATOM 185 O CYS A 207 -21.917 -2.056 6.803 1.00 0.00 O ATOM 186 CB CYS A 207 -22.265 -3.925 4.220 1.00 0.00 C ATOM 187 SG CYS A 207 -20.631 -3.784 3.419 1.00 0.00 S ATOM 0 H CYS A 207 -22.678 -1.628 2.787 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.803 -2.841 5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.164 -4.571 5.092 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.943 -4.425 3.529 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.720 -3.000 2.386 1.00 0.00 H new ATOM 192 N GLY A 208 -21.273 -0.787 5.047 1.00 0.00 N ATOM 193 CA GLY A 208 -20.562 0.239 5.846 1.00 0.00 C ATOM 194 C GLY A 208 -19.070 -0.004 6.025 1.00 0.00 C ATOM 195 O GLY A 208 -18.486 0.462 7.006 1.00 0.00 O ATOM 0 H GLY A 208 -21.167 -0.671 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.702 1.210 5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.026 0.297 6.831 1.00 0.00 H new ATOM 199 N VAL A 209 -18.441 -0.720 5.077 1.00 0.00 N ATOM 200 CA VAL A 209 -16.983 -1.018 5.118 1.00 0.00 C ATOM 201 C VAL A 209 -16.178 -0.041 4.222 1.00 0.00 C ATOM 202 O VAL A 209 -16.585 0.241 3.089 1.00 0.00 O ATOM 203 CB VAL A 209 -16.699 -2.519 4.710 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.335 -3.492 5.736 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.193 -2.842 3.277 1.00 0.00 C ATOM 0 H VAL A 209 -18.917 -1.110 4.263 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.649 -0.876 6.146 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.617 -2.654 4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.129 -4.520 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.911 -3.308 6.723 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.413 -3.333 5.769 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.975 -3.884 3.043 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.268 -2.673 3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.683 -2.196 2.562 1.00 0.00 H new ATOM 215 N ASN A 210 -15.049 0.485 4.751 1.00 0.00 N ATOM 216 CA ASN A 210 -14.173 1.434 4.023 1.00 0.00 C ATOM 217 C ASN A 210 -13.189 0.665 3.129 1.00 0.00 C ATOM 218 O ASN A 210 -12.443 -0.196 3.614 1.00 0.00 O ATOM 219 CB ASN A 210 -13.401 2.345 5.007 1.00 0.00 C ATOM 220 CG ASN A 210 -12.546 3.408 4.294 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.359 3.206 4.026 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.146 4.541 3.969 1.00 0.00 N ATOM 0 H ASN A 210 -14.720 0.265 5.691 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.803 2.067 3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.111 2.841 5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.757 1.729 5.635 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.626 5.273 3.485 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.129 4.683 4.202 1.00 0.00 H new ATOM 229 N ILE A 211 -13.183 1.008 1.832 1.00 0.00 N ATOM 230 CA ILE A 211 -12.482 0.246 0.775 1.00 0.00 C ATOM 231 C ILE A 211 -12.124 1.156 -0.410 1.00 0.00 C ATOM 232 O ILE A 211 -12.834 2.132 -0.665 1.00 0.00 O ATOM 233 CB ILE A 211 -13.360 -0.967 0.263 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.882 -0.614 0.309 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.030 -2.259 1.040 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.819 -1.744 -0.024 1.00 0.00 C ATOM 0 H ILE A 211 -13.669 1.832 1.478 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.565 -0.147 1.214 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.110 -1.156 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.122 -0.248 1.307 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.068 0.206 -0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.648 -3.076 0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.978 -2.508 0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.231 -2.107 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.849 -1.393 0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.616 -2.099 -1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.671 -2.560 0.684 1.00 0.00 H new ATOM 248 N PRO A 212 -11.016 0.826 -1.171 1.00 0.00 N ATOM 249 CA PRO A 212 -10.583 1.613 -2.355 1.00 0.00 C ATOM 250 C PRO A 212 -11.631 1.618 -3.479 1.00 0.00 C ATOM 251 O PRO A 212 -12.500 0.744 -3.519 1.00 0.00 O ATOM 252 CB PRO A 212 -9.258 0.925 -2.788 1.00 0.00 C ATOM 253 CG PRO A 212 -9.352 -0.461 -2.239 1.00 0.00 C ATOM 254 CD PRO A 212 -10.090 -0.321 -0.930 1.00 0.00 C ATOM 0 HA PRO A 212 -10.451 2.670 -2.122 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.154 0.915 -3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.390 1.451 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.886 -1.120 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.362 -0.893 -2.089 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.635 -1.230 -0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.408 -0.119 -0.104 1.00 0.00 H new ATOM 262 N GLU A 213 -11.496 2.601 -4.400 1.00 0.00 N ATOM 263 CA GLU A 213 -12.509 2.930 -5.431 1.00 0.00 C ATOM 264 C GLU A 213 -12.888 1.712 -6.304 1.00 0.00 C ATOM 265 O GLU A 213 -14.045 1.568 -6.708 1.00 0.00 O ATOM 266 CB GLU A 213 -12.034 4.133 -6.282 1.00 0.00 C ATOM 267 CG GLU A 213 -10.742 3.887 -7.075 1.00 0.00 C ATOM 268 CD GLU A 213 -10.159 5.164 -7.692 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.343 5.833 -7.027 1.00 0.00 O ATOM 270 OE2 GLU A 213 -10.513 5.504 -8.841 1.00 0.00 O ATOM 0 H GLU A 213 -10.669 3.196 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.426 3.217 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.827 4.403 -6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.883 4.989 -5.624 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.999 3.438 -6.416 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.942 3.167 -7.868 1.00 0.00 H new ATOM 277 N SER A 214 -11.915 0.818 -6.520 1.00 0.00 N ATOM 278 CA SER A 214 -12.128 -0.444 -7.242 1.00 0.00 C ATOM 279 C SER A 214 -13.069 -1.385 -6.450 1.00 0.00 C ATOM 280 O SER A 214 -14.112 -1.828 -6.973 1.00 0.00 O ATOM 281 CB SER A 214 -10.754 -1.110 -7.484 1.00 0.00 C ATOM 282 OG SER A 214 -10.009 -1.198 -6.273 1.00 0.00 O ATOM 0 H SER A 214 -10.956 0.949 -6.199 1.00 0.00 H new ATOM 0 HA SER A 214 -12.610 -0.241 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.897 -2.107 -7.900 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.192 -0.535 -8.220 1.00 0.00 H new ATOM 0 HG SER A 214 -9.145 -1.624 -6.451 1.00 0.00 H new ATOM 288 N HIS A 215 -12.732 -1.625 -5.163 1.00 0.00 N ATOM 289 CA HIS A 215 -13.437 -2.622 -4.345 1.00 0.00 C ATOM 290 C HIS A 215 -14.800 -2.104 -3.865 1.00 0.00 C ATOM 291 O HIS A 215 -15.691 -2.910 -3.595 1.00 0.00 O ATOM 292 CB HIS A 215 -12.569 -3.091 -3.146 1.00 0.00 C ATOM 293 CG HIS A 215 -13.046 -4.401 -2.538 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.750 -5.634 -3.087 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.821 -4.665 -1.462 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.323 -6.585 -2.379 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.978 -6.025 -1.390 1.00 0.00 N ATOM 0 H HIS A 215 -11.978 -1.141 -4.675 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.619 -3.486 -4.984 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.536 -3.206 -3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.574 -2.318 -2.378 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.240 -3.937 -0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.264 -7.645 -2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.518 -6.522 -0.681 1.00 0.00 H new ATOM 306 N ILE A 216 -14.959 -0.770 -3.743 1.00 0.00 N ATOM 307 CA ILE A 216 -16.243 -0.171 -3.330 1.00 0.00 C ATOM 308 C ILE A 216 -17.273 -0.262 -4.456 1.00 0.00 C ATOM 309 O ILE A 216 -18.428 -0.630 -4.192 1.00 0.00 O ATOM 310 CB ILE A 216 -16.121 1.314 -2.810 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.513 1.904 -2.434 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.430 2.231 -3.822 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.269 1.117 -1.417 1.00 0.00 C ATOM 0 H ILE A 216 -14.219 -0.092 -3.923 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.582 -0.761 -2.478 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.501 1.270 -1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.374 2.918 -2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.117 1.979 -3.338 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.371 3.241 -3.417 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.424 1.861 -4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -16.002 2.245 -4.750 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.224 1.602 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.445 0.110 -1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.690 1.063 -0.495 1.00 0.00 H new ATOM 325 N ASN A 217 -16.856 0.044 -5.698 1.00 0.00 N ATOM 326 CA ASN A 217 -17.739 -0.093 -6.870 1.00 0.00 C ATOM 327 C ASN A 217 -18.301 -1.524 -6.937 1.00 0.00 C ATOM 328 O ASN A 217 -19.521 -1.717 -7.065 1.00 0.00 O ATOM 329 CB ASN A 217 -17.000 0.291 -8.182 1.00 0.00 C ATOM 330 CG ASN A 217 -16.726 1.797 -8.288 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.482 2.615 -7.768 1.00 0.00 O ATOM 332 ND2 ASN A 217 -15.660 2.173 -8.975 1.00 0.00 N ATOM 0 H ASN A 217 -15.920 0.385 -5.915 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.573 0.600 -6.761 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.055 -0.251 -8.234 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.597 -0.027 -9.037 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.447 3.165 -9.084 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -15.051 1.471 -9.395 1.00 0.00 H new ATOM 339 N LYS A 218 -17.397 -2.505 -6.741 1.00 0.00 N ATOM 340 CA LYS A 218 -17.755 -3.934 -6.715 1.00 0.00 C ATOM 341 C LYS A 218 -18.628 -4.278 -5.480 1.00 0.00 C ATOM 342 O LYS A 218 -19.603 -5.013 -5.616 1.00 0.00 O ATOM 343 CB LYS A 218 -16.457 -4.804 -6.758 1.00 0.00 C ATOM 344 CG LYS A 218 -16.646 -6.313 -7.123 1.00 0.00 C ATOM 345 CD LYS A 218 -17.119 -7.216 -5.944 1.00 0.00 C ATOM 346 CE LYS A 218 -17.380 -8.677 -6.368 1.00 0.00 C ATOM 347 NZ LYS A 218 -17.821 -9.532 -5.231 1.00 0.00 N ATOM 0 H LYS A 218 -16.403 -2.328 -6.597 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.355 -4.159 -7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.772 -4.361 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.974 -4.746 -5.783 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.371 -6.388 -7.933 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.701 -6.701 -7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.364 -7.201 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.032 -6.799 -5.518 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.141 -8.695 -7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.471 -9.094 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.983 -10.502 -5.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -17.085 -9.539 -4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -18.704 -9.152 -4.833 1.00 0.00 H new ATOM 361 N HIS A 219 -18.280 -3.729 -4.289 1.00 0.00 N ATOM 362 CA HIS A 219 -18.907 -4.151 -3.007 1.00 0.00 C ATOM 363 C HIS A 219 -20.336 -3.668 -2.916 1.00 0.00 C ATOM 364 O HIS A 219 -21.215 -4.447 -2.600 1.00 0.00 O ATOM 365 CB HIS A 219 -18.124 -3.669 -1.742 1.00 0.00 C ATOM 366 CG HIS A 219 -17.995 -4.728 -0.664 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.643 -4.683 0.581 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.186 -5.811 -0.693 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.176 -5.741 1.224 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.311 -6.446 0.497 1.00 0.00 N ATOM 0 H HIS A 219 -17.575 -2.999 -4.188 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.879 -5.241 -3.016 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.127 -3.347 -2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.628 -2.797 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.555 -6.115 -1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.465 -6.005 2.231 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.834 -7.301 0.782 1.00 0.00 H new ATOM 378 N LEU A 220 -20.550 -2.363 -3.171 1.00 0.00 N ATOM 379 CA LEU A 220 -21.884 -1.752 -3.071 1.00 0.00 C ATOM 380 C LEU A 220 -22.809 -2.344 -4.147 1.00 0.00 C ATOM 381 O LEU A 220 -24.005 -2.471 -3.922 1.00 0.00 O ATOM 382 CB LEU A 220 -21.801 -0.183 -3.120 1.00 0.00 C ATOM 383 CG LEU A 220 -21.569 0.529 -4.515 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.892 0.721 -5.296 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.834 1.886 -4.348 1.00 0.00 C ATOM 0 H LEU A 220 -19.814 -1.713 -3.448 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.319 -1.992 -2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.727 0.209 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.994 0.125 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.932 -0.134 -5.100 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.685 1.213 -6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.349 -0.251 -5.482 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.575 1.336 -4.710 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.692 2.346 -5.326 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.430 2.547 -3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.863 1.719 -3.881 1.00 0.00 H new ATOM 397 N ASP A 221 -22.215 -2.696 -5.312 1.00 0.00 N ATOM 398 CA ASP A 221 -22.911 -3.386 -6.416 1.00 0.00 C ATOM 399 C ASP A 221 -23.409 -4.781 -5.967 1.00 0.00 C ATOM 400 O ASP A 221 -24.591 -5.105 -6.089 1.00 0.00 O ATOM 401 CB ASP A 221 -21.940 -3.520 -7.617 1.00 0.00 C ATOM 402 CG ASP A 221 -22.589 -4.088 -8.888 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.530 -3.457 -9.418 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.160 -5.161 -9.365 1.00 0.00 O ATOM 0 H ASP A 221 -21.233 -2.506 -5.510 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.782 -2.802 -6.712 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.521 -2.539 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.108 -4.163 -7.328 1.00 0.00 H new ATOM 409 N SER A 222 -22.470 -5.570 -5.416 1.00 0.00 N ATOM 410 CA SER A 222 -22.708 -6.940 -4.911 1.00 0.00 C ATOM 411 C SER A 222 -23.618 -6.927 -3.653 1.00 0.00 C ATOM 412 O SER A 222 -24.359 -7.880 -3.389 1.00 0.00 O ATOM 413 CB SER A 222 -21.338 -7.593 -4.598 1.00 0.00 C ATOM 414 OG SER A 222 -21.463 -8.913 -4.100 1.00 0.00 O ATOM 0 H SER A 222 -21.502 -5.269 -5.305 1.00 0.00 H new ATOM 0 HA SER A 222 -23.228 -7.522 -5.672 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.731 -7.607 -5.503 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.807 -6.982 -3.868 1.00 0.00 H new ATOM 0 HG SER A 222 -20.572 -9.280 -3.920 1.00 0.00 H new ATOM 420 N CYS A 223 -23.556 -5.813 -2.908 1.00 0.00 N ATOM 421 CA CYS A 223 -24.337 -5.589 -1.675 1.00 0.00 C ATOM 422 C CYS A 223 -25.769 -5.108 -1.996 1.00 0.00 C ATOM 423 O CYS A 223 -26.680 -5.291 -1.193 1.00 0.00 O ATOM 424 CB CYS A 223 -23.598 -4.578 -0.766 1.00 0.00 C ATOM 425 SG CYS A 223 -22.197 -5.285 0.158 1.00 0.00 S ATOM 0 H CYS A 223 -22.952 -5.027 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.429 -6.537 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.234 -3.754 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.310 -4.157 -0.057 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.135 -5.279 -0.592 1.00 0.00 H new ATOM 430 N LEU A 224 -25.932 -4.457 -3.162 1.00 0.00 N ATOM 431 CA LEU A 224 -27.251 -4.054 -3.700 1.00 0.00 C ATOM 432 C LEU A 224 -27.881 -5.258 -4.444 1.00 0.00 C ATOM 433 O LEU A 224 -29.100 -5.321 -4.637 1.00 0.00 O ATOM 434 CB LEU A 224 -27.057 -2.802 -4.623 1.00 0.00 C ATOM 435 CG LEU A 224 -28.324 -2.029 -5.153 1.00 0.00 C ATOM 436 CD1 LEU A 224 -28.905 -2.631 -6.446 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.405 -1.882 -4.061 1.00 0.00 C ATOM 0 H LEU A 224 -25.151 -4.193 -3.763 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.938 -3.771 -2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.441 -2.086 -4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.482 -3.122 -5.492 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.976 -1.029 -5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -29.775 -2.053 -6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.150 -2.603 -7.232 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.202 -3.664 -6.265 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.261 -1.344 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.722 -2.870 -3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -28.996 -1.328 -3.216 1.00 0.00 H new