USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 15 CYS SG : rot 178:sc= -1.25 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= -0.29 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.09 K(o=-7.3,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.64 X(o=-7.3,f=-7.7!) USER MOD Set 2.1: A 23 THR OG1 : rot 180:sc= -0.189 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.0606 X(o=-0.25,f=-0.25) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.133 (180deg=-0.555) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.11 K(o=-1.1,f=-7.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.473 -9.880 1.807 1.00 0.00 N ATOM 103 CA LYS A 11 -6.389 -8.968 1.134 1.00 0.00 C ATOM 104 C LYS A 11 -5.873 -8.603 -0.254 1.00 0.00 C ATOM 105 O LYS A 11 -4.680 -8.698 -0.544 1.00 0.00 O ATOM 106 CB LYS A 11 -6.581 -7.699 1.968 1.00 0.00 C ATOM 107 CG LYS A 11 -7.557 -7.869 3.119 1.00 0.00 C ATOM 108 CD LYS A 11 -6.892 -8.513 4.324 1.00 0.00 C ATOM 109 CE LYS A 11 -7.915 -8.934 5.367 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.526 -10.253 5.044 1.00 0.00 N ATOM 0 HA LYS A 11 -7.349 -9.473 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.615 -7.386 2.365 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.934 -6.898 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.961 -6.897 3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.399 -8.482 2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.319 -9.383 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.185 -7.812 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.436 -8.985 6.345 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.697 -8.178 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.218 -10.504 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.005 -10.198 4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.783 -10.980 5.005 1.00 0.00 H new ATOM 124 N PRO A 12 -6.791 -8.175 -1.134 1.00 0.00 N ATOM 125 CA PRO A 12 -6.451 -7.785 -2.506 1.00 0.00 C ATOM 126 C PRO A 12 -5.651 -6.488 -2.559 1.00 0.00 C ATOM 127 O PRO A 12 -5.160 -6.093 -3.616 1.00 0.00 O ATOM 128 CB PRO A 12 -7.817 -7.599 -3.170 1.00 0.00 C ATOM 129 CG PRO A 12 -8.743 -7.276 -2.049 1.00 0.00 C ATOM 130 CD PRO A 12 -8.230 -8.036 -0.857 1.00 0.00 C ATOM 0 HA PRO A 12 -5.821 -8.527 -2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.793 -6.796 -3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.129 -8.503 -3.693 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.758 -6.204 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.765 -7.570 -2.289 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.410 -7.495 0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.716 -9.007 -0.760 1.00 0.00 H new ATOM 138 N TYR A 13 -5.524 -5.829 -1.412 1.00 0.00 N ATOM 139 CA TYR A 13 -4.786 -4.575 -1.329 1.00 0.00 C ATOM 140 C TYR A 13 -3.554 -4.726 -0.442 1.00 0.00 C ATOM 141 O TYR A 13 -3.636 -4.612 0.781 1.00 0.00 O ATOM 142 CB TYR A 13 -5.686 -3.464 -0.786 1.00 0.00 C ATOM 143 CG TYR A 13 -6.584 -2.845 -1.833 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.376 -3.639 -2.654 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.640 -1.467 -2.002 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.197 -3.078 -3.613 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.460 -0.898 -2.957 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.236 -1.707 -3.760 1.00 0.00 C ATOM 149 OH TYR A 13 -9.053 -1.145 -4.714 1.00 0.00 O ATOM 0 H TYR A 13 -5.923 -6.143 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.458 -4.309 -2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.303 -3.868 0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.063 -2.685 -0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.349 -4.713 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.032 -0.830 -1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.805 -3.709 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.493 0.175 -3.074 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.964 -0.169 -4.687 1.00 0.00 H new ATOM 159 N LYS A 14 -2.410 -4.983 -1.068 1.00 0.00 N ATOM 160 CA LYS A 14 -1.159 -5.149 -0.338 1.00 0.00 C ATOM 161 C LYS A 14 -0.092 -4.195 -0.865 1.00 0.00 C ATOM 162 O LYS A 14 -0.208 -3.667 -1.971 1.00 0.00 O ATOM 163 CB LYS A 14 -0.666 -6.594 -0.451 1.00 0.00 C ATOM 164 CG LYS A 14 0.238 -7.019 0.694 1.00 0.00 C ATOM 165 CD LYS A 14 0.245 -8.528 0.867 1.00 0.00 C ATOM 166 CE LYS A 14 1.099 -8.949 2.053 1.00 0.00 C ATOM 167 NZ LYS A 14 1.033 -10.417 2.291 1.00 0.00 N ATOM 0 H LYS A 14 -2.324 -5.081 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.345 -4.916 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.527 -7.261 -0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.128 -6.713 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.253 -6.668 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.097 -6.547 1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.776 -8.884 1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.624 -8.998 -0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.134 -8.656 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.765 -8.421 2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.628 -10.663 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.049 -10.694 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.375 -10.921 1.448 1.00 0.00 H new ATOM 181 N CYS A 15 0.949 -3.979 -0.067 1.00 0.00 N ATOM 182 CA CYS A 15 2.037 -3.089 -0.453 1.00 0.00 C ATOM 183 C CYS A 15 3.193 -3.876 -1.063 1.00 0.00 C ATOM 184 O CYS A 15 3.855 -4.656 -0.379 1.00 0.00 O ATOM 185 CB CYS A 15 2.530 -2.296 0.760 1.00 0.00 C ATOM 186 SG CYS A 15 3.811 -1.061 0.370 1.00 0.00 S ATOM 0 H CYS A 15 1.062 -4.409 0.851 1.00 0.00 H new ATOM 0 HA CYS A 15 1.657 -2.395 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.681 -1.790 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.925 -2.992 1.500 1.00 0.00 H new ATOM 0 HG CYS A 15 4.132 -0.413 1.450 1.00 0.00 H new ATOM 191 N ASN A 16 3.429 -3.666 -2.353 1.00 0.00 N ATOM 192 CA ASN A 16 4.505 -4.356 -3.056 1.00 0.00 C ATOM 193 C ASN A 16 5.865 -3.967 -2.485 1.00 0.00 C ATOM 194 O ASN A 16 6.818 -4.744 -2.543 1.00 0.00 O ATOM 195 CB ASN A 16 4.456 -4.032 -4.551 1.00 0.00 C ATOM 196 CG ASN A 16 3.167 -4.498 -5.201 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.889 -5.695 -5.267 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.373 -3.550 -5.684 1.00 0.00 N ATOM 0 H ASN A 16 2.890 -3.024 -2.934 1.00 0.00 H new ATOM 0 HA ASN A 16 4.366 -5.428 -2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.562 -2.956 -4.691 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.303 -4.503 -5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.492 -3.802 -6.132 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.644 -2.570 -5.607 1.00 0.00 H new ATOM 205 N GLU A 17 5.946 -2.760 -1.933 1.00 0.00 N ATOM 206 CA GLU A 17 7.190 -2.269 -1.352 1.00 0.00 C ATOM 207 C GLU A 17 7.693 -3.214 -0.264 1.00 0.00 C ATOM 208 O GLU A 17 8.873 -3.565 -0.227 1.00 0.00 O ATOM 209 CB GLU A 17 6.989 -0.867 -0.772 1.00 0.00 C ATOM 210 CG GLU A 17 6.292 0.091 -1.723 1.00 0.00 C ATOM 211 CD GLU A 17 7.044 0.268 -3.028 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.271 0.036 -3.041 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.406 0.640 -4.035 1.00 0.00 O ATOM 0 H GLU A 17 5.166 -2.105 -1.876 1.00 0.00 H new ATOM 0 HA GLU A 17 7.938 -2.224 -2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.406 -0.943 0.146 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.960 -0.453 -0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.288 -0.278 -1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.180 1.061 -1.238 1.00 0.00 H new ATOM 220 N CYS A 18 6.789 -3.623 0.620 1.00 0.00 N ATOM 221 CA CYS A 18 7.139 -4.526 1.710 1.00 0.00 C ATOM 222 C CYS A 18 6.190 -5.720 1.753 1.00 0.00 C ATOM 223 O CYS A 18 6.624 -6.869 1.820 1.00 0.00 O ATOM 224 CB CYS A 18 7.103 -3.783 3.047 1.00 0.00 C ATOM 225 SG CYS A 18 5.519 -2.953 3.394 1.00 0.00 S ATOM 0 H CYS A 18 5.808 -3.343 0.603 1.00 0.00 H new ATOM 0 HA CYS A 18 8.150 -4.894 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.314 -4.490 3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.901 -3.040 3.059 1.00 0.00 H new ATOM 0 HG CYS A 18 5.609 -1.696 3.075 1.00 0.00 H new ATOM 230 N GLY A 19 4.891 -5.438 1.713 1.00 0.00 N ATOM 231 CA GLY A 19 3.901 -6.498 1.748 1.00 0.00 C ATOM 232 C GLY A 19 2.952 -6.367 2.922 1.00 0.00 C ATOM 233 O GLY A 19 2.889 -7.247 3.781 1.00 0.00 O ATOM 0 H GLY A 19 4.507 -4.495 1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.329 -6.488 0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.407 -7.462 1.800 1.00 0.00 H new ATOM 237 N LYS A 20 2.211 -5.264 2.962 1.00 0.00 N ATOM 238 CA LYS A 20 1.261 -5.019 4.040 1.00 0.00 C ATOM 239 C LYS A 20 -0.165 -4.953 3.503 1.00 0.00 C ATOM 240 O LYS A 20 -0.455 -4.199 2.574 1.00 0.00 O ATOM 241 CB LYS A 20 1.605 -3.716 4.765 1.00 0.00 C ATOM 242 CG LYS A 20 1.050 -3.640 6.177 1.00 0.00 C ATOM 243 CD LYS A 20 2.032 -4.199 7.193 1.00 0.00 C ATOM 244 CE LYS A 20 1.313 -4.779 8.402 1.00 0.00 C ATOM 245 NZ LYS A 20 0.484 -5.962 8.040 1.00 0.00 N ATOM 0 H LYS A 20 2.251 -4.526 2.259 1.00 0.00 H new ATOM 0 HA LYS A 20 1.328 -5.848 4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.689 -3.607 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.220 -2.876 4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.821 -2.603 6.423 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.114 -4.195 6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.641 -4.972 6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.711 -3.410 7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.045 -5.066 9.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.678 -4.014 8.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.360 -6.568 8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.447 -5.644 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.959 -6.502 7.288 1.00 0.00 H new ATOM 259 N VAL A 21 -1.053 -5.745 4.096 1.00 0.00 N ATOM 260 CA VAL A 21 -2.450 -5.774 3.678 1.00 0.00 C ATOM 261 C VAL A 21 -3.291 -4.807 4.504 1.00 0.00 C ATOM 262 O VAL A 21 -2.885 -4.383 5.587 1.00 0.00 O ATOM 263 CB VAL A 21 -3.044 -7.189 3.805 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.505 -8.095 2.708 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.749 -7.770 5.179 1.00 0.00 C ATOM 0 H VAL A 21 -0.830 -6.375 4.867 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.474 -5.470 2.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.126 -7.121 3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.936 -9.091 2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.772 -7.686 1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.420 -8.159 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.176 -8.770 5.251 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.670 -7.825 5.327 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.188 -7.132 5.946 1.00 0.00 H new ATOM 275 N PHE A 22 -4.465 -4.461 3.986 1.00 0.00 N ATOM 276 CA PHE A 22 -5.363 -3.542 4.676 1.00 0.00 C ATOM 277 C PHE A 22 -6.808 -3.763 4.236 1.00 0.00 C ATOM 278 O PHE A 22 -7.073 -4.477 3.268 1.00 0.00 O ATOM 279 CB PHE A 22 -4.952 -2.094 4.405 1.00 0.00 C ATOM 280 CG PHE A 22 -3.486 -1.839 4.609 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.584 -2.045 3.577 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.009 -1.394 5.831 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.234 -1.813 3.762 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.661 -1.159 6.022 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.772 -1.368 4.986 1.00 0.00 C ATOM 0 H PHE A 22 -4.817 -4.803 3.092 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.292 -3.738 5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.219 -1.835 3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.522 -1.434 5.059 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.940 -2.391 2.618 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.700 -1.229 6.645 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.541 -1.979 2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.303 -0.812 6.980 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.282 -1.184 5.132 1.00 0.00 H new ATOM 295 N THR A 23 -7.740 -3.145 4.956 1.00 0.00 N ATOM 296 CA THR A 23 -9.158 -3.274 4.643 1.00 0.00 C ATOM 297 C THR A 23 -9.590 -2.237 3.612 1.00 0.00 C ATOM 298 O THR A 23 -10.199 -2.575 2.598 1.00 0.00 O ATOM 299 CB THR A 23 -10.028 -3.121 5.904 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.836 -1.823 6.477 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.684 -4.189 6.932 1.00 0.00 C ATOM 0 H THR A 23 -7.538 -2.550 5.760 1.00 0.00 H new ATOM 0 HA THR A 23 -9.301 -4.273 4.231 1.00 0.00 H new ATOM 0 HB THR A 23 -11.072 -3.240 5.614 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.394 -1.733 7.278 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.311 -4.061 7.814 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.858 -5.176 6.503 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.636 -4.097 7.216 1.00 0.00 H new ATOM 309 N GLN A 24 -9.270 -0.975 3.879 1.00 0.00 N ATOM 310 CA GLN A 24 -9.626 0.111 2.974 1.00 0.00 C ATOM 311 C GLN A 24 -8.414 0.566 2.167 1.00 0.00 C ATOM 312 O GLN A 24 -7.272 0.358 2.574 1.00 0.00 O ATOM 313 CB GLN A 24 -10.203 1.289 3.759 1.00 0.00 C ATOM 314 CG GLN A 24 -11.159 2.151 2.949 1.00 0.00 C ATOM 315 CD GLN A 24 -11.917 3.145 3.806 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.148 3.172 3.803 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.185 3.969 4.546 1.00 0.00 N ATOM 0 H GLN A 24 -8.765 -0.680 4.715 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.382 -0.259 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.725 0.909 4.637 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.384 1.911 4.120 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.598 2.689 2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.870 1.509 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.167 3.912 4.518 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.641 4.659 5.143 1.00 0.00 H new ATOM 326 N ASN A 25 -8.672 1.189 1.022 1.00 0.00 N ATOM 327 CA ASN A 25 -7.602 1.673 0.157 1.00 0.00 C ATOM 328 C ASN A 25 -6.792 2.763 0.853 1.00 0.00 C ATOM 329 O ASN A 25 -5.562 2.725 0.864 1.00 0.00 O ATOM 330 CB ASN A 25 -8.181 2.210 -1.154 1.00 0.00 C ATOM 331 CG ASN A 25 -9.219 3.292 -0.927 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.114 3.145 -0.094 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.104 4.387 -1.670 1.00 0.00 N ATOM 0 H ASN A 25 -9.612 1.371 0.671 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.939 0.836 -0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.374 2.608 -1.769 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.632 1.389 -1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.773 5.149 -1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.346 4.466 -2.348 1.00 0.00 H new ATOM 340 N SER A 26 -7.491 3.733 1.433 1.00 0.00 N ATOM 341 CA SER A 26 -6.838 4.836 2.128 1.00 0.00 C ATOM 342 C SER A 26 -5.788 4.316 3.105 1.00 0.00 C ATOM 343 O SER A 26 -4.626 4.719 3.059 1.00 0.00 O ATOM 344 CB SER A 26 -7.872 5.681 2.874 1.00 0.00 C ATOM 345 OG SER A 26 -7.243 6.646 3.700 1.00 0.00 O ATOM 0 H SER A 26 -8.510 3.778 1.435 1.00 0.00 H new ATOM 0 HA SER A 26 -6.341 5.458 1.384 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.523 6.181 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.504 5.034 3.482 1.00 0.00 H new ATOM 0 HG SER A 26 -7.926 7.174 4.164 1.00 0.00 H new ATOM 351 N HIS A 27 -6.207 3.417 3.991 1.00 0.00 N ATOM 352 CA HIS A 27 -5.304 2.840 4.980 1.00 0.00 C ATOM 353 C HIS A 27 -3.988 2.419 4.334 1.00 0.00 C ATOM 354 O HIS A 27 -2.910 2.675 4.872 1.00 0.00 O ATOM 355 CB HIS A 27 -5.959 1.638 5.661 1.00 0.00 C ATOM 356 CG HIS A 27 -7.227 1.977 6.383 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.187 1.038 6.698 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.689 3.158 6.855 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.186 1.629 7.330 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.908 2.915 7.438 1.00 0.00 N ATOM 0 H HIS A 27 -7.166 3.073 4.044 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.093 3.602 5.730 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.170 0.876 4.911 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.253 1.202 6.368 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.191 4.114 6.786 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.078 1.143 7.696 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.502 3.615 7.882 1.00 0.00 H new ATOM 368 N LEU A 28 -4.083 1.771 3.178 1.00 0.00 N ATOM 369 CA LEU A 28 -2.899 1.313 2.458 1.00 0.00 C ATOM 370 C LEU A 28 -2.154 2.488 1.832 1.00 0.00 C ATOM 371 O LEU A 28 -0.980 2.716 2.121 1.00 0.00 O ATOM 372 CB LEU A 28 -3.295 0.309 1.374 1.00 0.00 C ATOM 373 CG LEU A 28 -2.245 0.036 0.297 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.082 -0.757 0.873 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.867 -0.703 -0.879 1.00 0.00 C ATOM 0 H LEU A 28 -4.967 1.551 2.719 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.235 0.825 3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.546 -0.636 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.201 0.669 0.887 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.863 0.992 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.345 -0.942 0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.620 -0.190 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.447 -1.709 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.105 -0.889 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.277 -1.653 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.665 -0.097 -1.308 1.00 0.00 H new ATOM 387 N VAL A 29 -2.846 3.232 0.975 1.00 0.00 N ATOM 388 CA VAL A 29 -2.252 4.385 0.311 1.00 0.00 C ATOM 389 C VAL A 29 -1.356 5.168 1.265 1.00 0.00 C ATOM 390 O VAL A 29 -0.224 5.514 0.927 1.00 0.00 O ATOM 391 CB VAL A 29 -3.332 5.328 -0.251 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.694 6.553 -0.887 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.211 4.593 -1.253 1.00 0.00 C ATOM 0 H VAL A 29 -3.819 3.056 0.725 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.652 4.000 -0.513 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.961 5.663 0.573 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.473 7.207 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.111 7.090 -0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.039 6.241 -1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.969 5.274 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.597 4.227 -2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.697 3.751 -0.761 1.00 0.00 H new ATOM 403 N ARG A 30 -1.871 5.444 2.458 1.00 0.00 N ATOM 404 CA ARG A 30 -1.119 6.186 3.462 1.00 0.00 C ATOM 405 C ARG A 30 0.152 5.437 3.853 1.00 0.00 C ATOM 406 O ARG A 30 1.247 6.000 3.836 1.00 0.00 O ATOM 407 CB ARG A 30 -1.982 6.430 4.701 1.00 0.00 C ATOM 408 CG ARG A 30 -2.777 7.724 4.645 1.00 0.00 C ATOM 409 CD ARG A 30 -3.574 7.945 5.921 1.00 0.00 C ATOM 410 NE ARG A 30 -4.739 8.796 5.699 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.801 8.811 6.496 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.844 8.026 7.563 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.823 9.614 6.227 1.00 0.00 N ATOM 0 H ARG A 30 -2.807 5.165 2.753 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.836 7.146 3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.672 5.595 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.341 6.445 5.582 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.098 8.563 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.454 7.699 3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.898 6.983 6.317 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.932 8.400 6.675 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.737 9.413 4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.060 7.408 7.774 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.661 8.040 8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.793 10.220 5.407 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.638 9.625 6.840 1.00 0.00 H new ATOM 427 N HIS A 31 -0.002 4.165 4.207 1.00 0.00 N ATOM 428 CA HIS A 31 1.132 3.339 4.602 1.00 0.00 C ATOM 429 C HIS A 31 2.288 3.495 3.619 1.00 0.00 C ATOM 430 O HIS A 31 3.412 3.806 4.012 1.00 0.00 O ATOM 431 CB HIS A 31 0.716 1.870 4.687 1.00 0.00 C ATOM 432 CG HIS A 31 1.840 0.913 4.438 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.542 0.296 5.452 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.383 0.466 3.281 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.469 -0.488 4.930 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.393 -0.403 3.614 1.00 0.00 N ATOM 0 H HIS A 31 -0.901 3.684 4.228 1.00 0.00 H new ATOM 0 HA HIS A 31 1.466 3.672 5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.297 1.676 5.674 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.076 1.683 3.962 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.372 0.425 6.450 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.079 0.742 2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.169 -1.095 5.485 1.00 0.00 H new ATOM 444 N ARG A 32 2.003 3.278 2.339 1.00 0.00 N ATOM 445 CA ARG A 32 3.019 3.393 1.300 1.00 0.00 C ATOM 446 C ARG A 32 3.959 4.561 1.585 1.00 0.00 C ATOM 447 O ARG A 32 5.116 4.557 1.167 1.00 0.00 O ATOM 448 CB ARG A 32 2.361 3.577 -0.069 1.00 0.00 C ATOM 449 CG ARG A 32 1.820 2.286 -0.663 1.00 0.00 C ATOM 450 CD ARG A 32 1.078 2.541 -1.965 1.00 0.00 C ATOM 451 NE ARG A 32 1.992 2.774 -3.080 1.00 0.00 N ATOM 452 CZ ARG A 32 2.618 1.802 -3.733 1.00 0.00 C ATOM 453 NH1 ARG A 32 2.429 0.536 -3.385 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.435 2.094 -4.737 1.00 0.00 N ATOM 0 H ARG A 32 1.077 3.022 1.997 1.00 0.00 H new ATOM 0 HA ARG A 32 3.602 2.472 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.546 4.295 0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.088 4.007 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.643 1.593 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.150 1.808 0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.440 1.687 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.424 3.405 -1.846 1.00 0.00 H new ATOM 0 HE ARG A 32 2.159 3.737 -3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.801 0.307 -2.614 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.911 -0.209 -3.888 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.583 3.066 -5.008 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.915 1.346 -5.238 1.00 0.00 H new ATOM 468 N GLY A 33 3.452 5.561 2.301 1.00 0.00 N ATOM 469 CA GLY A 33 4.258 6.721 2.629 1.00 0.00 C ATOM 470 C GLY A 33 5.574 6.347 3.283 1.00 0.00 C ATOM 471 O GLY A 33 6.630 6.855 2.903 1.00 0.00 O ATOM 0 H GLY A 33 2.497 5.587 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.456 7.290 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.696 7.373 3.298 1.00 0.00 H new ATOM 475 N ILE A 34 5.511 5.458 4.268 1.00 0.00 N ATOM 476 CA ILE A 34 6.707 5.018 4.976 1.00 0.00 C ATOM 477 C ILE A 34 7.870 4.808 4.012 1.00 0.00 C ATOM 478 O ILE A 34 9.035 4.919 4.395 1.00 0.00 O ATOM 479 CB ILE A 34 6.454 3.710 5.750 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.244 2.549 4.776 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.251 3.863 6.668 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.287 1.190 5.439 1.00 0.00 C ATOM 0 H ILE A 34 4.645 5.028 4.594 1.00 0.00 H new ATOM 0 HA ILE A 34 6.963 5.806 5.684 1.00 0.00 H new ATOM 0 HB ILE A 34 7.329 3.492 6.363 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.282 2.672 4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.010 2.591 4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.085 2.931 7.208 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.437 4.667 7.380 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.368 4.101 6.074 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.131 0.414 4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.258 1.047 5.912 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.503 1.128 6.194 1.00 0.00 H new ATOM 494 N HIS A 35 7.546 4.505 2.759 1.00 0.00 N ATOM 495 CA HIS A 35 8.564 4.282 1.739 1.00 0.00 C ATOM 496 C HIS A 35 8.911 5.584 1.023 1.00 0.00 C ATOM 497 O HIS A 35 8.726 5.708 -0.188 1.00 0.00 O ATOM 498 CB HIS A 35 8.082 3.243 0.726 1.00 0.00 C ATOM 499 CG HIS A 35 7.651 1.952 1.352 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.512 0.898 1.573 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.441 1.549 1.806 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.851 -0.098 2.134 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.592 0.271 2.287 1.00 0.00 N ATOM 0 H HIS A 35 6.587 4.408 2.426 1.00 0.00 H new ATOM 0 HA HIS A 35 9.461 3.909 2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.249 3.659 0.160 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.883 3.043 0.014 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.505 0.889 1.340 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.527 2.125 1.793 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.269 -1.052 2.419 1.00 0.00 H new