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 158:sc= 0.255 USER MOD Set 1.2: A 207 CYS SG : rot -61:sc= -0.59 USER MOD Set 1.3: A 219 HIS : no HD1:sc= -0.277 K(o=-0.56,f=-1.1) USER MOD Set 1.4: A 223 CYS SG : rot 85:sc= 0.0499 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=-0.28) USER MOD Single : A 214 SER OG : rot 180:sc=-0.00522 USER MOD Single : A 215 HIS :FLIP no HD1:sc= -0.0597 F(o=-1.7!,f=-0.06) USER MOD Single : A 217 ASN : amide:sc= 0.647 K(o=0.65,f=0) USER MOD Single : A 218 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0114) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.505 6.466 -4.233 1.00 0.00 N ATOM 79 CA THR A 200 -9.404 6.967 -3.185 1.00 0.00 C ATOM 80 C THR A 200 -10.174 5.797 -2.554 1.00 0.00 C ATOM 81 O THR A 200 -10.417 4.779 -3.213 1.00 0.00 O ATOM 82 CB THR A 200 -10.391 8.045 -3.754 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.177 8.620 -2.687 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.334 7.482 -4.837 1.00 0.00 C ATOM 0 HA THR A 200 -8.803 7.448 -2.414 1.00 0.00 H new ATOM 0 HB THR A 200 -9.774 8.812 -4.222 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.787 9.292 -3.056 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.993 8.274 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.744 7.099 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.932 6.674 -4.415 1.00 0.00 H new ATOM 92 N LYS A 201 -10.533 5.939 -1.272 1.00 0.00 N ATOM 93 CA LYS A 201 -11.312 4.934 -0.529 1.00 0.00 C ATOM 94 C LYS A 201 -12.582 5.584 0.010 1.00 0.00 C ATOM 95 O LYS A 201 -12.534 6.730 0.470 1.00 0.00 O ATOM 96 CB LYS A 201 -10.490 4.357 0.652 1.00 0.00 C ATOM 97 CG LYS A 201 -9.150 3.710 0.260 1.00 0.00 C ATOM 98 CD LYS A 201 -8.400 3.148 1.486 1.00 0.00 C ATOM 99 CE LYS A 201 -7.179 2.299 1.105 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.489 1.746 2.302 1.00 0.00 N ATOM 0 H LYS A 201 -10.291 6.759 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.563 4.118 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.294 5.159 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.097 3.614 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.330 2.907 -0.454 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.524 4.448 -0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.077 3.975 2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.086 2.543 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.494 1.480 0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.479 2.907 0.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.671 1.179 2.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.165 2.527 2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.148 1.145 2.836 1.00 0.00 H new ATOM 114 N VAL A 202 -13.711 4.852 -0.024 1.00 0.00 N ATOM 115 CA VAL A 202 -15.016 5.369 0.469 1.00 0.00 C ATOM 116 C VAL A 202 -15.805 4.247 1.175 1.00 0.00 C ATOM 117 O VAL A 202 -15.439 3.065 1.088 1.00 0.00 O ATOM 118 CB VAL A 202 -15.899 6.038 -0.673 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.304 7.385 -1.161 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.110 5.085 -1.867 1.00 0.00 C ATOM 0 H VAL A 202 -13.753 3.900 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.787 6.160 1.184 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.870 6.244 -0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.941 7.803 -1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.248 8.082 -0.325 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.304 7.217 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.718 5.580 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.144 4.818 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.618 4.183 -1.527 1.00 0.00 H new ATOM 130 N ASP A 203 -16.870 4.651 1.893 1.00 0.00 N ATOM 131 CA ASP A 203 -17.761 3.746 2.658 1.00 0.00 C ATOM 132 C ASP A 203 -18.759 3.040 1.725 1.00 0.00 C ATOM 133 O ASP A 203 -19.188 3.606 0.716 1.00 0.00 O ATOM 134 CB ASP A 203 -18.522 4.544 3.755 1.00 0.00 C ATOM 135 CG ASP A 203 -19.429 5.664 3.200 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.898 6.726 2.799 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.671 5.489 3.159 1.00 0.00 O ATOM 0 H ASP A 203 -17.143 5.631 1.962 1.00 0.00 H new ATOM 0 HA ASP A 203 -17.145 2.984 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -19.131 3.852 4.337 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.797 4.983 4.440 1.00 0.00 H new ATOM 142 N CYS A 204 -19.086 1.781 2.061 1.00 0.00 N ATOM 143 CA CYS A 204 -20.083 0.979 1.326 1.00 0.00 C ATOM 144 C CYS A 204 -21.468 1.359 1.838 1.00 0.00 C ATOM 145 O CYS A 204 -21.809 0.981 2.951 1.00 0.00 O ATOM 146 CB CYS A 204 -19.787 -0.529 1.524 1.00 0.00 C ATOM 147 SG CYS A 204 -20.573 -1.685 0.348 1.00 0.00 S ATOM 0 H CYS A 204 -18.667 1.289 2.850 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.037 1.180 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.708 -0.673 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.097 -0.806 2.531 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.905 -2.800 0.323 1.00 0.00 H new ATOM 152 N PRO A 205 -22.289 2.115 1.045 1.00 0.00 N ATOM 153 CA PRO A 205 -23.579 2.684 1.532 1.00 0.00 C ATOM 154 C PRO A 205 -24.564 1.608 2.049 1.00 0.00 C ATOM 155 O PRO A 205 -25.522 1.911 2.765 1.00 0.00 O ATOM 156 CB PRO A 205 -24.134 3.426 0.282 1.00 0.00 C ATOM 157 CG PRO A 205 -23.444 2.779 -0.883 1.00 0.00 C ATOM 158 CD PRO A 205 -22.054 2.475 -0.385 1.00 0.00 C ATOM 0 HA PRO A 205 -23.440 3.335 2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.217 3.322 0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.918 4.493 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.960 1.871 -1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.419 3.443 -1.747 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.596 1.656 -0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.392 3.335 -0.482 1.00 0.00 H new ATOM 166 N VAL A 206 -24.302 0.343 1.662 1.00 0.00 N ATOM 167 CA VAL A 206 -25.091 -0.816 2.079 1.00 0.00 C ATOM 168 C VAL A 206 -24.598 -1.408 3.431 1.00 0.00 C ATOM 169 O VAL A 206 -25.371 -1.493 4.384 1.00 0.00 O ATOM 170 CB VAL A 206 -25.049 -1.934 0.979 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.070 -3.059 1.281 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.254 -1.350 -0.446 1.00 0.00 C ATOM 0 H VAL A 206 -23.526 0.103 1.044 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.115 -0.467 2.215 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.053 -2.375 1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.016 -3.818 0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -25.838 -3.512 2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.076 -2.639 1.310 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.218 -2.156 -1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.223 -0.854 -0.500 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.465 -0.629 -0.661 1.00 0.00 H new ATOM 182 N CYS A 207 -23.293 -1.810 3.509 1.00 0.00 N ATOM 183 CA CYS A 207 -22.785 -2.660 4.638 1.00 0.00 C ATOM 184 C CYS A 207 -21.732 -1.943 5.522 1.00 0.00 C ATOM 185 O CYS A 207 -21.254 -2.515 6.507 1.00 0.00 O ATOM 186 CB CYS A 207 -22.233 -4.016 4.105 1.00 0.00 C ATOM 187 SG CYS A 207 -20.566 -3.969 3.371 1.00 0.00 S ATOM 0 H CYS A 207 -22.583 -1.566 2.818 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.642 -2.855 5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.226 -4.731 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.927 -4.399 3.357 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.566 -3.170 2.346 1.00 0.00 H new ATOM 192 N GLY A 208 -21.361 -0.712 5.144 1.00 0.00 N ATOM 193 CA GLY A 208 -20.599 0.208 6.000 1.00 0.00 C ATOM 194 C GLY A 208 -19.120 -0.109 6.120 1.00 0.00 C ATOM 195 O GLY A 208 -18.519 0.118 7.177 1.00 0.00 O ATOM 0 H GLY A 208 -21.583 -0.323 4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.708 1.220 5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.039 0.202 6.997 1.00 0.00 H new ATOM 199 N VAL A 209 -18.515 -0.624 5.035 1.00 0.00 N ATOM 200 CA VAL A 209 -17.071 -0.941 5.012 1.00 0.00 C ATOM 201 C VAL A 209 -16.304 0.030 4.088 1.00 0.00 C ATOM 202 O VAL A 209 -16.777 0.358 2.990 1.00 0.00 O ATOM 203 CB VAL A 209 -16.794 -2.439 4.605 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.449 -3.417 5.614 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.254 -2.745 3.160 1.00 0.00 C ATOM 0 H VAL A 209 -19.001 -0.830 4.162 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.703 -0.812 6.030 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.714 -2.585 4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.244 -4.444 5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.038 -3.243 6.609 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.526 -3.253 5.633 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.043 -3.788 2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.325 -2.563 3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.718 -2.100 2.463 1.00 0.00 H new ATOM 215 N ASN A 210 -15.137 0.509 4.563 1.00 0.00 N ATOM 216 CA ASN A 210 -14.256 1.394 3.782 1.00 0.00 C ATOM 217 C ASN A 210 -13.263 0.554 2.974 1.00 0.00 C ATOM 218 O ASN A 210 -12.596 -0.333 3.525 1.00 0.00 O ATOM 219 CB ASN A 210 -13.485 2.362 4.705 1.00 0.00 C ATOM 220 CG ASN A 210 -12.611 3.358 3.932 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.421 3.119 3.704 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.199 4.474 3.508 1.00 0.00 N ATOM 0 H ASN A 210 -14.782 0.293 5.495 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.875 1.983 3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.196 2.913 5.320 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.856 1.785 5.383 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.665 5.162 2.978 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.184 4.641 3.713 1.00 0.00 H new ATOM 229 N ILE A 211 -13.181 0.842 1.669 1.00 0.00 N ATOM 230 CA ILE A 211 -12.291 0.136 0.723 1.00 0.00 C ATOM 231 C ILE A 211 -11.974 1.046 -0.486 1.00 0.00 C ATOM 232 O ILE A 211 -12.745 1.971 -0.770 1.00 0.00 O ATOM 233 CB ILE A 211 -12.894 -1.250 0.213 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.422 -1.340 0.465 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.159 -2.461 0.832 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.075 -2.608 -0.003 1.00 0.00 C ATOM 0 H ILE A 211 -13.734 1.578 1.230 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.376 -0.097 1.268 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.733 -1.284 -0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.605 -1.230 1.534 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.906 -0.498 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.601 -3.385 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.105 -2.426 0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.252 -2.427 1.917 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.141 -2.572 0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -14.932 -2.716 -1.078 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.626 -3.459 0.510 1.00 0.00 H new ATOM 248 N PRO A 212 -10.813 0.806 -1.202 1.00 0.00 N ATOM 249 CA PRO A 212 -10.448 1.543 -2.439 1.00 0.00 C ATOM 250 C PRO A 212 -11.506 1.471 -3.551 1.00 0.00 C ATOM 251 O PRO A 212 -12.283 0.518 -3.615 1.00 0.00 O ATOM 252 CB PRO A 212 -9.120 0.878 -2.896 1.00 0.00 C ATOM 253 CG PRO A 212 -9.054 -0.415 -2.145 1.00 0.00 C ATOM 254 CD PRO A 212 -9.728 -0.146 -0.828 1.00 0.00 C ATOM 0 HA PRO A 212 -10.360 2.610 -2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.114 0.709 -3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.263 1.511 -2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.560 -1.212 -2.690 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.022 -0.733 -2.000 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.126 -1.058 -0.383 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.040 0.289 -0.103 1.00 0.00 H new ATOM 262 N GLU A 213 -11.433 2.472 -4.449 1.00 0.00 N ATOM 263 CA GLU A 213 -12.420 2.767 -5.514 1.00 0.00 C ATOM 264 C GLU A 213 -12.831 1.526 -6.346 1.00 0.00 C ATOM 265 O GLU A 213 -14.014 1.362 -6.683 1.00 0.00 O ATOM 266 CB GLU A 213 -11.856 3.904 -6.407 1.00 0.00 C ATOM 267 CG GLU A 213 -10.454 3.611 -6.987 1.00 0.00 C ATOM 268 CD GLU A 213 -9.856 4.783 -7.774 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.344 5.729 -7.146 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.894 4.765 -9.028 1.00 0.00 O ATOM 0 H GLU A 213 -10.652 3.128 -4.455 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.345 3.091 -5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.548 4.083 -7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.811 4.823 -5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.780 3.351 -6.171 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.515 2.740 -7.640 1.00 0.00 H new ATOM 277 N SER A 214 -11.864 0.639 -6.617 1.00 0.00 N ATOM 278 CA SER A 214 -12.099 -0.594 -7.378 1.00 0.00 C ATOM 279 C SER A 214 -13.003 -1.575 -6.594 1.00 0.00 C ATOM 280 O SER A 214 -14.078 -1.990 -7.071 1.00 0.00 O ATOM 281 CB SER A 214 -10.733 -1.247 -7.700 1.00 0.00 C ATOM 282 OG SER A 214 -9.960 -1.426 -6.520 1.00 0.00 O ATOM 0 H SER A 214 -10.897 0.757 -6.314 1.00 0.00 H new ATOM 0 HA SER A 214 -12.619 -0.349 -8.304 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.892 -2.211 -8.184 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.185 -0.623 -8.406 1.00 0.00 H new ATOM 0 HG SER A 214 -9.103 -1.842 -6.750 1.00 0.00 H new ATOM 288 N HIS A 215 -12.605 -1.868 -5.341 1.00 0.00 N ATOM 289 CA HIS A 215 -13.266 -2.909 -4.540 1.00 0.00 C ATOM 290 C HIS A 215 -14.565 -2.390 -3.899 1.00 0.00 C ATOM 291 O HIS A 215 -15.435 -3.194 -3.569 1.00 0.00 O ATOM 292 CB HIS A 215 -12.303 -3.481 -3.463 1.00 0.00 C ATOM 293 CG HIS A 215 -12.784 -4.788 -2.861 1.00 0.00 C ATOM 294 ND1 HIS A 215 -13.095 -5.145 -1.589 1.00 0.00 N flip ATOM 295 CD2 HIS A 215 -13.046 -5.903 -3.633 1.00 0.00 C flip ATOM 296 CE1 HIS A 215 -13.536 -6.448 -1.625 1.00 0.00 C flip ATOM 297 NE2 HIS A 215 -13.503 -6.876 -2.870 1.00 0.00 N flip ATOM 0 H HIS A 215 -11.833 -1.400 -4.866 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.536 -3.720 -5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.320 -3.634 -3.909 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.181 -2.746 -2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -12.899 -5.968 -4.701 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.857 -7.026 -0.771 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -13.783 -7.803 -3.190 1.00 0.00 H new ATOM 306 N ILE A 216 -14.697 -1.055 -3.734 1.00 0.00 N ATOM 307 CA ILE A 216 -15.887 -0.445 -3.105 1.00 0.00 C ATOM 308 C ILE A 216 -17.059 -0.355 -4.085 1.00 0.00 C ATOM 309 O ILE A 216 -18.193 -0.657 -3.704 1.00 0.00 O ATOM 310 CB ILE A 216 -15.588 0.966 -2.480 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.797 1.497 -1.659 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.176 2.002 -3.538 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.176 0.626 -0.507 1.00 0.00 C ATOM 0 H ILE A 216 -13.992 -0.379 -4.029 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.168 -1.110 -2.288 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.743 0.824 -1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.561 2.493 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.656 1.600 -2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -14.981 2.959 -3.054 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.274 1.663 -4.048 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.980 2.120 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.027 1.064 0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.445 -0.365 -0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.333 0.542 0.179 1.00 0.00 H new ATOM 325 N ASN A 217 -16.783 0.057 -5.341 1.00 0.00 N ATOM 326 CA ASN A 217 -17.824 0.119 -6.388 1.00 0.00 C ATOM 327 C ASN A 217 -18.364 -1.290 -6.669 1.00 0.00 C ATOM 328 O ASN A 217 -19.581 -1.478 -6.838 1.00 0.00 O ATOM 329 CB ASN A 217 -17.291 0.805 -7.679 1.00 0.00 C ATOM 330 CG ASN A 217 -17.405 2.338 -7.645 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.396 2.909 -8.109 1.00 0.00 O ATOM 332 ND2 ASN A 217 -16.404 3.015 -7.092 1.00 0.00 N ATOM 0 H ASN A 217 -15.857 0.349 -5.652 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.648 0.734 -6.027 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.247 0.528 -7.824 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.844 0.426 -8.538 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -16.443 4.033 -7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -15.597 2.517 -6.716 1.00 0.00 H new ATOM 339 N LYS A 218 -17.447 -2.281 -6.657 1.00 0.00 N ATOM 340 CA LYS A 218 -17.811 -3.697 -6.770 1.00 0.00 C ATOM 341 C LYS A 218 -18.615 -4.153 -5.522 1.00 0.00 C ATOM 342 O LYS A 218 -19.630 -4.853 -5.664 1.00 0.00 O ATOM 343 CB LYS A 218 -16.527 -4.556 -6.980 1.00 0.00 C ATOM 344 CG LYS A 218 -16.769 -6.032 -7.433 1.00 0.00 C ATOM 345 CD LYS A 218 -17.100 -7.016 -6.280 1.00 0.00 C ATOM 346 CE LYS A 218 -17.598 -8.382 -6.780 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.625 -9.043 -7.690 1.00 0.00 N ATOM 0 H LYS A 218 -16.444 -2.117 -6.569 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.456 -3.838 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.900 -4.064 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.963 -4.569 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.588 -6.048 -8.153 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.880 -6.389 -7.953 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.210 -7.162 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.860 -6.571 -5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.790 -9.031 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.547 -8.251 -7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.984 -9.981 -7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.499 -8.463 -8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.711 -9.148 -7.204 1.00 0.00 H new ATOM 361 N HIS A 219 -18.163 -3.739 -4.308 1.00 0.00 N ATOM 362 CA HIS A 219 -18.774 -4.187 -3.027 1.00 0.00 C ATOM 363 C HIS A 219 -20.231 -3.742 -2.944 1.00 0.00 C ATOM 364 O HIS A 219 -21.110 -4.563 -2.737 1.00 0.00 O ATOM 365 CB HIS A 219 -17.995 -3.656 -1.773 1.00 0.00 C ATOM 366 CG HIS A 219 -17.795 -4.686 -0.677 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.437 -4.659 0.566 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.916 -5.723 -0.688 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.911 -5.678 1.234 1.00 0.00 C ATOM 370 NE2 HIS A 219 -16.995 -6.335 0.521 1.00 0.00 N ATOM 0 H HIS A 219 -17.379 -3.097 -4.190 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.718 -5.276 -3.019 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.019 -3.291 -2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.534 -2.804 -1.360 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.273 -6.008 -1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.193 -5.945 2.242 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.455 -7.145 0.827 1.00 0.00 H new ATOM 378 N LEU A 220 -20.460 -2.431 -3.142 1.00 0.00 N ATOM 379 CA LEU A 220 -21.777 -1.802 -2.952 1.00 0.00 C ATOM 380 C LEU A 220 -22.771 -2.290 -4.018 1.00 0.00 C ATOM 381 O LEU A 220 -23.971 -2.365 -3.751 1.00 0.00 O ATOM 382 CB LEU A 220 -21.632 -0.247 -2.928 1.00 0.00 C ATOM 383 CG LEU A 220 -21.426 0.510 -4.295 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.773 0.912 -4.936 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.496 1.742 -4.135 1.00 0.00 C ATOM 0 H LEU A 220 -19.735 -1.778 -3.439 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.185 -2.102 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.524 0.162 -2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.788 -0.003 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.935 -0.189 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.588 1.431 -5.876 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.367 0.018 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.316 1.571 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.379 2.237 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -20.935 2.439 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.521 1.417 -3.773 1.00 0.00 H new ATOM 397 N ASP A 221 -22.242 -2.614 -5.219 1.00 0.00 N ATOM 398 CA ASP A 221 -23.015 -3.209 -6.324 1.00 0.00 C ATOM 399 C ASP A 221 -23.598 -4.571 -5.905 1.00 0.00 C ATOM 400 O ASP A 221 -24.822 -4.771 -5.891 1.00 0.00 O ATOM 401 CB ASP A 221 -22.084 -3.379 -7.553 1.00 0.00 C ATOM 402 CG ASP A 221 -22.776 -4.013 -8.771 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.530 -3.302 -9.471 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.583 -5.227 -9.021 1.00 0.00 O ATOM 0 H ASP A 221 -21.259 -2.467 -5.447 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.846 -2.551 -6.580 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.691 -2.403 -7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.231 -3.996 -7.269 1.00 0.00 H new ATOM 409 N SER A 222 -22.688 -5.471 -5.511 1.00 0.00 N ATOM 410 CA SER A 222 -23.009 -6.850 -5.104 1.00 0.00 C ATOM 411 C SER A 222 -23.797 -6.867 -3.770 1.00 0.00 C ATOM 412 O SER A 222 -24.612 -7.759 -3.528 1.00 0.00 O ATOM 413 CB SER A 222 -21.688 -7.645 -4.984 1.00 0.00 C ATOM 414 OG SER A 222 -21.900 -9.021 -4.700 1.00 0.00 O ATOM 0 H SER A 222 -21.691 -5.260 -5.464 1.00 0.00 H new ATOM 0 HA SER A 222 -23.648 -7.316 -5.855 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.127 -7.552 -5.914 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.075 -7.206 -4.197 1.00 0.00 H new ATOM 0 HG SER A 222 -21.036 -9.479 -4.636 1.00 0.00 H new ATOM 420 N CYS A 223 -23.569 -5.836 -2.942 1.00 0.00 N ATOM 421 CA CYS A 223 -24.206 -5.684 -1.620 1.00 0.00 C ATOM 422 C CYS A 223 -25.672 -5.236 -1.761 1.00 0.00 C ATOM 423 O CYS A 223 -26.536 -5.709 -1.028 1.00 0.00 O ATOM 424 CB CYS A 223 -23.402 -4.687 -0.754 1.00 0.00 C ATOM 425 SG CYS A 223 -21.903 -5.395 -0.005 1.00 0.00 S ATOM 0 H CYS A 223 -22.930 -5.075 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.205 -6.654 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.119 -3.833 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.047 -4.308 0.039 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.919 -5.322 -0.851 1.00 0.00 H new ATOM 430 N LEU A 224 -25.938 -4.323 -2.718 1.00 0.00 N ATOM 431 CA LEU A 224 -27.314 -3.858 -3.045 1.00 0.00 C ATOM 432 C LEU A 224 -28.093 -5.028 -3.705 1.00 0.00 C ATOM 433 O LEU A 224 -29.317 -5.123 -3.608 1.00 0.00 O ATOM 434 CB LEU A 224 -27.240 -2.593 -3.982 1.00 0.00 C ATOM 435 CG LEU A 224 -28.363 -1.499 -3.841 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.763 -2.006 -4.238 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.374 -0.890 -2.421 1.00 0.00 C ATOM 0 H LEU A 224 -25.213 -3.886 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.845 -3.561 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.279 -2.108 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -27.243 -2.942 -5.015 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.111 -0.714 -4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.489 -1.202 -4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.751 -2.331 -5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -30.041 -2.845 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.160 -0.138 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.561 -1.676 -1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.409 -0.426 -2.217 1.00 0.00 H new