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 162:sc= -0.26 USER MOD Set 1.2: A 207 CYS SG : rot -61:sc= -0.868 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0617 K(o=-1.1,f=-2) USER MOD Set 1.4: A 223 CYS SG : rot 95:sc= -0.0828 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= -0.105 K(o=-0.1,f=-1.1) USER MOD Single : A 214 SER OG : rot 180:sc=0.000458 USER MOD Single : A 215 HIS :FLIP no HD1:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 217 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 218 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0598) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.226 6.518 -4.065 1.00 0.00 N ATOM 79 CA THR A 200 -9.306 7.058 -3.233 1.00 0.00 C ATOM 80 C THR A 200 -10.201 5.919 -2.715 1.00 0.00 C ATOM 81 O THR A 200 -10.436 4.932 -3.417 1.00 0.00 O ATOM 82 CB THR A 200 -10.134 8.155 -3.984 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.027 8.799 -3.060 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.945 7.611 -5.172 1.00 0.00 C ATOM 0 HA THR A 200 -8.853 7.552 -2.373 1.00 0.00 H new ATOM 0 HB THR A 200 -9.411 8.862 -4.392 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.544 9.487 -3.530 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.492 8.427 -5.643 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.269 7.161 -5.899 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.650 6.859 -4.818 1.00 0.00 H new ATOM 92 N LYS A 201 -10.659 6.059 -1.466 1.00 0.00 N ATOM 93 CA LYS A 201 -11.426 5.023 -0.750 1.00 0.00 C ATOM 94 C LYS A 201 -12.710 5.639 -0.197 1.00 0.00 C ATOM 95 O LYS A 201 -12.683 6.771 0.296 1.00 0.00 O ATOM 96 CB LYS A 201 -10.594 4.441 0.428 1.00 0.00 C ATOM 97 CG LYS A 201 -9.262 3.775 0.025 1.00 0.00 C ATOM 98 CD LYS A 201 -8.541 3.108 1.215 1.00 0.00 C ATOM 99 CE LYS A 201 -7.352 2.239 0.757 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.593 1.657 1.893 1.00 0.00 N ATOM 0 H LYS A 201 -10.508 6.903 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.662 4.219 -1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.381 5.244 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.204 3.707 0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.454 3.026 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.606 4.525 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.185 3.877 1.900 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.249 2.491 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.720 1.434 0.121 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.679 2.843 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.806 1.083 1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.216 2.423 2.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.224 1.057 2.461 1.00 0.00 H new ATOM 114 N VAL A 202 -13.825 4.885 -0.245 1.00 0.00 N ATOM 115 CA VAL A 202 -15.137 5.364 0.263 1.00 0.00 C ATOM 116 C VAL A 202 -15.883 4.221 0.981 1.00 0.00 C ATOM 117 O VAL A 202 -15.580 3.037 0.769 1.00 0.00 O ATOM 118 CB VAL A 202 -16.051 6.007 -0.868 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.511 7.389 -1.326 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.209 5.067 -2.083 1.00 0.00 C ATOM 0 H VAL A 202 -13.849 3.941 -0.629 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.924 6.162 0.974 1.00 0.00 H new ATOM 0 HB VAL A 202 -17.035 6.155 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -16.162 7.796 -2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.488 8.070 -0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.503 7.272 -1.725 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.840 5.544 -2.832 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.229 4.860 -2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.669 4.132 -1.763 1.00 0.00 H new ATOM 130 N ASP A 203 -16.842 4.608 1.852 1.00 0.00 N ATOM 131 CA ASP A 203 -17.649 3.664 2.663 1.00 0.00 C ATOM 132 C ASP A 203 -18.752 3.034 1.795 1.00 0.00 C ATOM 133 O ASP A 203 -19.261 3.666 0.861 1.00 0.00 O ATOM 134 CB ASP A 203 -18.269 4.361 3.912 1.00 0.00 C ATOM 135 CG ASP A 203 -19.336 5.425 3.572 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.965 6.557 3.204 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.557 5.134 3.670 1.00 0.00 O ATOM 0 H ASP A 203 -17.080 5.587 2.014 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.984 2.879 3.024 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.718 3.603 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.471 4.832 4.486 1.00 0.00 H new ATOM 142 N CYS A 204 -19.074 1.770 2.095 1.00 0.00 N ATOM 143 CA CYS A 204 -20.080 0.985 1.360 1.00 0.00 C ATOM 144 C CYS A 204 -21.472 1.334 1.888 1.00 0.00 C ATOM 145 O CYS A 204 -21.806 0.925 2.992 1.00 0.00 O ATOM 146 CB CYS A 204 -19.764 -0.528 1.524 1.00 0.00 C ATOM 147 SG CYS A 204 -20.533 -1.670 0.321 1.00 0.00 S ATOM 0 H CYS A 204 -18.641 1.256 2.862 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.053 1.222 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.683 -0.656 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.072 -0.832 2.525 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.894 -2.802 0.327 1.00 0.00 H new ATOM 152 N PRO A 205 -22.314 2.087 1.107 1.00 0.00 N ATOM 153 CA PRO A 205 -23.620 2.608 1.603 1.00 0.00 C ATOM 154 C PRO A 205 -24.539 1.502 2.172 1.00 0.00 C ATOM 155 O PRO A 205 -25.341 1.752 3.074 1.00 0.00 O ATOM 156 CB PRO A 205 -24.243 3.281 0.340 1.00 0.00 C ATOM 157 CG PRO A 205 -23.493 2.700 -0.821 1.00 0.00 C ATOM 158 CD PRO A 205 -22.091 2.480 -0.311 1.00 0.00 C ATOM 0 HA PRO A 205 -23.493 3.294 2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.310 3.069 0.266 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.135 4.365 0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.943 1.765 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.500 3.378 -1.674 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.575 1.700 -0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.485 3.383 -0.390 1.00 0.00 H new ATOM 166 N VAL A 206 -24.366 0.273 1.653 1.00 0.00 N ATOM 167 CA VAL A 206 -25.232 -0.864 1.982 1.00 0.00 C ATOM 168 C VAL A 206 -24.773 -1.589 3.280 1.00 0.00 C ATOM 169 O VAL A 206 -25.610 -1.922 4.116 1.00 0.00 O ATOM 170 CB VAL A 206 -25.303 -1.890 0.790 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.495 -2.874 0.962 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.353 -1.180 -0.594 1.00 0.00 C ATOM 0 H VAL A 206 -23.621 0.045 0.995 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.228 -0.458 2.157 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.381 -2.471 0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.517 -3.569 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.376 -3.431 1.892 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.429 -2.313 0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.401 -1.928 -1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.235 -0.542 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.458 -0.572 -0.724 1.00 0.00 H new ATOM 182 N CYS A 207 -23.441 -1.835 3.453 1.00 0.00 N ATOM 183 CA CYS A 207 -22.921 -2.647 4.610 1.00 0.00 C ATOM 184 C CYS A 207 -21.986 -1.826 5.532 1.00 0.00 C ATOM 185 O CYS A 207 -21.881 -2.125 6.723 1.00 0.00 O ATOM 186 CB CYS A 207 -22.247 -3.965 4.131 1.00 0.00 C ATOM 187 SG CYS A 207 -20.577 -3.809 3.406 1.00 0.00 S ATOM 0 H CYS A 207 -22.716 -1.493 2.823 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.786 -2.925 5.211 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.188 -4.646 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.898 -4.432 3.392 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.633 -3.060 2.345 1.00 0.00 H new ATOM 192 N GLY A 208 -21.295 -0.813 4.980 1.00 0.00 N ATOM 193 CA GLY A 208 -20.602 0.225 5.780 1.00 0.00 C ATOM 194 C GLY A 208 -19.093 0.053 5.915 1.00 0.00 C ATOM 195 O GLY A 208 -18.502 0.573 6.866 1.00 0.00 O ATOM 0 H GLY A 208 -21.198 -0.687 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.800 1.198 5.330 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.039 0.241 6.779 1.00 0.00 H new ATOM 199 N VAL A 209 -18.461 -0.660 4.970 1.00 0.00 N ATOM 200 CA VAL A 209 -16.986 -0.867 4.969 1.00 0.00 C ATOM 201 C VAL A 209 -16.275 0.073 3.962 1.00 0.00 C ATOM 202 O VAL A 209 -16.751 0.268 2.835 1.00 0.00 O ATOM 203 CB VAL A 209 -16.612 -2.373 4.681 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.147 -3.296 5.807 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.118 -2.848 3.292 1.00 0.00 C ATOM 0 H VAL A 209 -18.942 -1.108 4.190 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.632 -0.616 5.969 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.524 -2.437 4.664 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.878 -4.330 5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.707 -3.000 6.760 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.232 -3.208 5.865 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.837 -3.890 3.139 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.203 -2.755 3.249 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.670 -2.233 2.512 1.00 0.00 H new ATOM 215 N ASN A 210 -15.146 0.666 4.398 1.00 0.00 N ATOM 216 CA ASN A 210 -14.320 1.567 3.571 1.00 0.00 C ATOM 217 C ASN A 210 -13.275 0.758 2.801 1.00 0.00 C ATOM 218 O ASN A 210 -12.562 -0.070 3.384 1.00 0.00 O ATOM 219 CB ASN A 210 -13.616 2.622 4.450 1.00 0.00 C ATOM 220 CG ASN A 210 -12.816 3.647 3.639 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.627 3.465 3.372 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.461 4.734 3.250 1.00 0.00 N ATOM 0 H ASN A 210 -14.779 0.532 5.340 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.973 2.080 2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.363 3.144 5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.947 2.117 5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.974 5.451 2.713 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.446 4.855 3.487 1.00 0.00 H new ATOM 229 N ILE A 211 -13.192 1.013 1.489 1.00 0.00 N ATOM 230 CA ILE A 211 -12.330 0.261 0.552 1.00 0.00 C ATOM 231 C ILE A 211 -12.013 1.119 -0.688 1.00 0.00 C ATOM 232 O ILE A 211 -12.780 2.040 -0.996 1.00 0.00 O ATOM 233 CB ILE A 211 -12.979 -1.125 0.115 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.519 -1.147 0.366 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.277 -2.321 0.802 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.193 -2.454 0.076 1.00 0.00 C ATOM 0 H ILE A 211 -13.726 1.755 1.037 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.403 0.031 1.078 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.826 -1.228 -0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.705 -0.883 1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.982 -0.374 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.746 -3.251 0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.223 -2.332 0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.368 -2.224 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.260 -2.367 0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.045 -2.715 -0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.764 -3.232 0.707 1.00 0.00 H new ATOM 248 N PRO A 212 -10.865 0.840 -1.420 1.00 0.00 N ATOM 249 CA PRO A 212 -10.470 1.608 -2.630 1.00 0.00 C ATOM 250 C PRO A 212 -11.511 1.567 -3.751 1.00 0.00 C ATOM 251 O PRO A 212 -12.268 0.607 -3.858 1.00 0.00 O ATOM 252 CB PRO A 212 -9.137 0.942 -3.079 1.00 0.00 C ATOM 253 CG PRO A 212 -9.163 -0.415 -2.452 1.00 0.00 C ATOM 254 CD PRO A 212 -9.847 -0.217 -1.120 1.00 0.00 C ATOM 0 HA PRO A 212 -10.372 2.670 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.073 0.876 -4.165 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.274 1.517 -2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.707 -1.126 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.155 -0.810 -2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.312 -1.136 -0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.146 0.104 -0.350 1.00 0.00 H new ATOM 262 N GLU A 213 -11.460 2.611 -4.596 1.00 0.00 N ATOM 263 CA GLU A 213 -12.444 2.943 -5.653 1.00 0.00 C ATOM 264 C GLU A 213 -12.911 1.732 -6.505 1.00 0.00 C ATOM 265 O GLU A 213 -14.106 1.620 -6.830 1.00 0.00 O ATOM 266 CB GLU A 213 -11.844 4.072 -6.532 1.00 0.00 C ATOM 267 CG GLU A 213 -10.419 3.776 -7.062 1.00 0.00 C ATOM 268 CD GLU A 213 -9.755 4.983 -7.745 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.046 5.236 -8.935 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.924 5.672 -7.100 1.00 0.00 O ATOM 0 H GLU A 213 -10.694 3.284 -4.562 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.358 3.280 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.506 4.247 -7.380 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.819 4.994 -5.952 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.792 3.448 -6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.468 2.949 -7.771 1.00 0.00 H new ATOM 277 N SER A 214 -11.981 0.822 -6.814 1.00 0.00 N ATOM 278 CA SER A 214 -12.266 -0.408 -7.571 1.00 0.00 C ATOM 279 C SER A 214 -13.084 -1.413 -6.722 1.00 0.00 C ATOM 280 O SER A 214 -14.179 -1.858 -7.124 1.00 0.00 O ATOM 281 CB SER A 214 -10.928 -1.037 -8.023 1.00 0.00 C ATOM 282 OG SER A 214 -10.045 -1.208 -6.922 1.00 0.00 O ATOM 0 H SER A 214 -11.002 0.916 -6.545 1.00 0.00 H new ATOM 0 HA SER A 214 -12.868 -0.158 -8.444 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.117 -2.001 -8.495 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.459 -0.401 -8.774 1.00 0.00 H new ATOM 0 HG SER A 214 -9.207 -1.609 -7.234 1.00 0.00 H new ATOM 288 N HIS A 215 -12.577 -1.704 -5.509 1.00 0.00 N ATOM 289 CA HIS A 215 -13.123 -2.764 -4.642 1.00 0.00 C ATOM 290 C HIS A 215 -14.458 -2.331 -4.010 1.00 0.00 C ATOM 291 O HIS A 215 -15.303 -3.178 -3.689 1.00 0.00 O ATOM 292 CB HIS A 215 -12.081 -3.135 -3.553 1.00 0.00 C ATOM 293 CG HIS A 215 -12.321 -4.456 -2.851 1.00 0.00 C ATOM 294 ND1 HIS A 215 -13.101 -4.789 -1.796 1.00 0.00 N flip ATOM 295 CD2 HIS A 215 -11.705 -5.630 -3.235 1.00 0.00 C flip ATOM 296 CE1 HIS A 215 -12.931 -6.125 -1.560 1.00 0.00 C flip ATOM 297 NE2 HIS A 215 -12.083 -6.610 -2.442 1.00 0.00 N flip ATOM 0 H HIS A 215 -11.780 -1.213 -5.104 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.325 -3.646 -5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.093 -3.161 -4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.064 -2.343 -2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -11.017 -5.729 -4.061 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.414 -6.691 -0.777 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -11.772 -7.580 -2.501 1.00 0.00 H new ATOM 306 N ILE A 216 -14.647 -1.006 -3.838 1.00 0.00 N ATOM 307 CA ILE A 216 -15.864 -0.445 -3.242 1.00 0.00 C ATOM 308 C ILE A 216 -17.007 -0.397 -4.260 1.00 0.00 C ATOM 309 O ILE A 216 -18.147 -0.725 -3.903 1.00 0.00 O ATOM 310 CB ILE A 216 -15.636 0.977 -2.606 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.921 1.495 -1.902 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.151 2.002 -3.648 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.465 0.586 -0.842 1.00 0.00 C ATOM 0 H ILE A 216 -13.960 -0.303 -4.109 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.142 -1.117 -2.430 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.852 0.863 -1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.707 2.466 -1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.692 1.654 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.006 2.969 -3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.207 1.666 -4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.896 2.098 -4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.361 1.029 -0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.715 -0.379 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.715 0.445 -0.064 1.00 0.00 H new ATOM 325 N ASN A 217 -16.703 -0.017 -5.526 1.00 0.00 N ATOM 326 CA ASN A 217 -17.717 0.008 -6.602 1.00 0.00 C ATOM 327 C ASN A 217 -18.338 -1.395 -6.749 1.00 0.00 C ATOM 328 O ASN A 217 -19.565 -1.542 -6.841 1.00 0.00 O ATOM 329 CB ASN A 217 -17.098 0.475 -7.944 1.00 0.00 C ATOM 330 CG ASN A 217 -18.124 0.649 -9.072 1.00 0.00 C ATOM 331 OD1 ASN A 217 -19.270 1.045 -8.841 1.00 0.00 O ATOM 332 ND2 ASN A 217 -17.730 0.335 -10.295 1.00 0.00 N ATOM 0 H ASN A 217 -15.771 0.273 -5.822 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.496 0.722 -6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.582 1.422 -7.785 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.346 -0.249 -8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -18.380 0.418 -11.077 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.777 0.010 -10.456 1.00 0.00 H new ATOM 339 N LYS A 218 -17.449 -2.409 -6.701 1.00 0.00 N ATOM 340 CA LYS A 218 -17.832 -3.825 -6.702 1.00 0.00 C ATOM 341 C LYS A 218 -18.670 -4.183 -5.454 1.00 0.00 C ATOM 342 O LYS A 218 -19.718 -4.824 -5.578 1.00 0.00 O ATOM 343 CB LYS A 218 -16.533 -4.699 -6.789 1.00 0.00 C ATOM 344 CG LYS A 218 -16.739 -6.239 -6.892 1.00 0.00 C ATOM 345 CD LYS A 218 -16.929 -6.956 -5.525 1.00 0.00 C ATOM 346 CE LYS A 218 -17.173 -8.465 -5.682 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.038 -9.156 -6.354 1.00 0.00 N ATOM 0 H LYS A 218 -16.441 -2.261 -6.660 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.462 -4.028 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.959 -4.373 -7.656 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.924 -4.494 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.611 -6.435 -7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.879 -6.675 -7.400 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.044 -6.796 -4.908 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.771 -6.508 -4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.335 -8.908 -4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.085 -8.625 -6.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.195 -10.184 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.974 -8.837 -7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.152 -8.930 -5.859 1.00 0.00 H new ATOM 361 N HIS A 219 -18.188 -3.771 -4.254 1.00 0.00 N ATOM 362 CA HIS A 219 -18.789 -4.183 -2.959 1.00 0.00 C ATOM 363 C HIS A 219 -20.220 -3.693 -2.847 1.00 0.00 C ATOM 364 O HIS A 219 -21.119 -4.481 -2.613 1.00 0.00 O ATOM 365 CB HIS A 219 -17.968 -3.669 -1.731 1.00 0.00 C ATOM 366 CG HIS A 219 -17.780 -4.702 -0.640 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.442 -4.677 0.594 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.905 -5.740 -0.646 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.913 -5.697 1.268 1.00 0.00 C ATOM 370 NE2 HIS A 219 -16.995 -6.358 0.560 1.00 0.00 N ATOM 0 H HIS A 219 -17.383 -3.152 -4.156 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.772 -5.273 -2.944 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -16.989 -3.337 -2.075 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.470 -2.798 -1.310 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.256 -6.023 -1.461 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.196 -5.960 2.277 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.462 -7.172 0.866 1.00 0.00 H new ATOM 378 N LEU A 220 -20.402 -2.381 -3.036 1.00 0.00 N ATOM 379 CA LEU A 220 -21.699 -1.721 -2.862 1.00 0.00 C ATOM 380 C LEU A 220 -22.704 -2.205 -3.917 1.00 0.00 C ATOM 381 O LEU A 220 -23.896 -2.271 -3.631 1.00 0.00 O ATOM 382 CB LEU A 220 -21.524 -0.163 -2.855 1.00 0.00 C ATOM 383 CG LEU A 220 -21.211 0.565 -4.222 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.501 0.907 -4.996 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.331 1.829 -4.022 1.00 0.00 C ATOM 0 H LEU A 220 -19.653 -1.747 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.113 -1.997 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.437 0.272 -2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.720 0.077 -2.159 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.638 -0.139 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.243 1.406 -5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.048 -0.010 -5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.124 1.566 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.141 2.297 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -20.850 2.534 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.384 1.544 -3.565 1.00 0.00 H new ATOM 397 N ASP A 221 -22.190 -2.551 -5.117 1.00 0.00 N ATOM 398 CA ASP A 221 -22.997 -3.117 -6.214 1.00 0.00 C ATOM 399 C ASP A 221 -23.577 -4.482 -5.798 1.00 0.00 C ATOM 400 O ASP A 221 -24.796 -4.669 -5.764 1.00 0.00 O ATOM 401 CB ASP A 221 -22.112 -3.288 -7.477 1.00 0.00 C ATOM 402 CG ASP A 221 -22.901 -3.754 -8.715 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.089 -4.975 -8.898 1.00 0.00 O ATOM 404 OD2 ASP A 221 -23.342 -2.898 -9.510 1.00 0.00 O ATOM 0 H ASP A 221 -21.203 -2.445 -5.350 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.820 -2.437 -6.436 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.624 -2.339 -7.701 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.323 -4.010 -7.265 1.00 0.00 H new ATOM 409 N SER A 222 -22.662 -5.401 -5.441 1.00 0.00 N ATOM 410 CA SER A 222 -22.983 -6.787 -5.043 1.00 0.00 C ATOM 411 C SER A 222 -23.823 -6.806 -3.744 1.00 0.00 C ATOM 412 O SER A 222 -24.705 -7.652 -3.569 1.00 0.00 O ATOM 413 CB SER A 222 -21.664 -7.585 -4.863 1.00 0.00 C ATOM 414 OG SER A 222 -21.901 -8.935 -4.511 1.00 0.00 O ATOM 0 H SER A 222 -21.662 -5.200 -5.420 1.00 0.00 H new ATOM 0 HA SER A 222 -23.580 -7.256 -5.825 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.089 -7.548 -5.789 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.057 -7.111 -4.092 1.00 0.00 H new ATOM 0 HG SER A 222 -21.045 -9.402 -4.409 1.00 0.00 H new ATOM 420 N CYS A 223 -23.548 -5.829 -2.867 1.00 0.00 N ATOM 421 CA CYS A 223 -24.234 -5.646 -1.569 1.00 0.00 C ATOM 422 C CYS A 223 -25.693 -5.190 -1.774 1.00 0.00 C ATOM 423 O CYS A 223 -26.611 -5.699 -1.122 1.00 0.00 O ATOM 424 CB CYS A 223 -23.449 -4.629 -0.707 1.00 0.00 C ATOM 425 SG CYS A 223 -21.987 -5.337 0.113 1.00 0.00 S ATOM 0 H CYS A 223 -22.828 -5.127 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.263 -6.602 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.133 -3.798 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.116 -4.218 0.051 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.932 -5.114 -0.613 1.00 0.00 H new ATOM 430 N LEU A 224 -25.872 -4.226 -2.694 1.00 0.00 N ATOM 431 CA LEU A 224 -27.199 -3.691 -3.069 1.00 0.00 C ATOM 432 C LEU A 224 -27.999 -4.790 -3.789 1.00 0.00 C ATOM 433 O LEU A 224 -29.219 -4.901 -3.639 1.00 0.00 O ATOM 434 CB LEU A 224 -26.995 -2.417 -3.963 1.00 0.00 C ATOM 435 CG LEU A 224 -28.232 -1.502 -4.290 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.109 -2.063 -5.431 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.061 -1.202 -3.023 1.00 0.00 C ATOM 0 H LEU A 224 -25.100 -3.793 -3.201 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.768 -3.394 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.245 -1.793 -3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.571 -2.746 -4.912 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.831 -0.557 -4.655 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -29.946 -1.389 -5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.512 -2.151 -6.339 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.488 -3.045 -5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.908 -0.568 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.425 -2.137 -2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -28.436 -0.690 -2.292 1.00 0.00 H new