USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 180:sc= -1.37 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.749 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.08 K(o=-3.2,f=-8.4!) USER MOD Set 2.1: A 24 THR OG1 : rot 171:sc= -0.0283 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 27 ASN : amide:sc= 0.0435 K(o=0.015,f=0.89) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.184 K(o=0.18,f=-4.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -3.49! C(o=-3.5!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.076 -10.802 0.393 1.00 0.00 N ATOM 103 CA LYS A 11 -5.602 -9.463 0.152 1.00 0.00 C ATOM 104 C LYS A 11 -5.222 -8.972 -1.241 1.00 0.00 C ATOM 105 O LYS A 11 -4.177 -9.327 -1.787 1.00 0.00 O ATOM 106 CB LYS A 11 -5.076 -8.489 1.209 1.00 0.00 C ATOM 107 CG LYS A 11 -5.918 -8.450 2.473 1.00 0.00 C ATOM 108 CD LYS A 11 -5.819 -9.752 3.249 1.00 0.00 C ATOM 109 CE LYS A 11 -6.858 -9.820 4.357 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.486 -8.967 5.519 1.00 0.00 N ATOM 0 HA LYS A 11 -6.689 -9.509 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.055 -8.767 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.034 -7.488 0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.591 -7.624 3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.959 -8.259 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.955 -10.593 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.821 -9.846 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.825 -9.502 3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.971 -10.853 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.219 -9.041 6.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.575 -9.286 5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.403 -7.977 5.211 1.00 0.00 H new ATOM 124 N PRO A 12 -6.089 -8.135 -1.831 1.00 0.00 N ATOM 125 CA PRO A 12 -5.865 -7.577 -3.167 1.00 0.00 C ATOM 126 C PRO A 12 -4.723 -6.566 -3.189 1.00 0.00 C ATOM 127 O PRO A 12 -4.249 -6.173 -4.255 1.00 0.00 O ATOM 128 CB PRO A 12 -7.193 -6.889 -3.492 1.00 0.00 C ATOM 129 CG PRO A 12 -7.788 -6.568 -2.164 1.00 0.00 C ATOM 130 CD PRO A 12 -7.354 -7.670 -1.238 1.00 0.00 C ATOM 0 HA PRO A 12 -5.580 -8.345 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.037 -5.987 -4.084 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.846 -7.542 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.442 -5.598 -1.806 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.875 -6.516 -2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.211 -7.307 -0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.093 -8.469 -1.190 1.00 0.00 H new ATOM 138 N PHE A 13 -4.286 -6.149 -2.005 1.00 0.00 N ATOM 139 CA PHE A 13 -3.200 -5.183 -1.889 1.00 0.00 C ATOM 140 C PHE A 13 -2.195 -5.620 -0.827 1.00 0.00 C ATOM 141 O PHE A 13 -2.560 -5.869 0.322 1.00 0.00 O ATOM 142 CB PHE A 13 -3.754 -3.799 -1.543 1.00 0.00 C ATOM 143 CG PHE A 13 -4.862 -3.353 -2.454 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.577 -2.746 -3.667 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.187 -3.539 -2.098 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.594 -2.334 -4.508 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.208 -3.130 -2.935 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.911 -2.526 -4.141 1.00 0.00 C ATOM 0 H PHE A 13 -4.667 -6.465 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.689 -5.132 -2.850 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.120 -3.809 -0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.944 -3.071 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.548 -2.593 -3.959 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.425 -4.009 -1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.359 -1.863 -5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.237 -3.283 -2.646 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.707 -2.204 -4.796 1.00 0.00 H new ATOM 158 N GLU A 14 -0.928 -5.711 -1.221 1.00 0.00 N ATOM 159 CA GLU A 14 0.129 -6.119 -0.303 1.00 0.00 C ATOM 160 C GLU A 14 1.383 -5.275 -0.508 1.00 0.00 C ATOM 161 O GLU A 14 1.775 -4.988 -1.640 1.00 0.00 O ATOM 162 CB GLU A 14 0.460 -7.600 -0.499 1.00 0.00 C ATOM 163 CG GLU A 14 1.363 -8.170 0.582 1.00 0.00 C ATOM 164 CD GLU A 14 2.078 -9.432 0.140 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.529 -10.154 -0.718 1.00 0.00 O ATOM 166 OE2 GLU A 14 3.185 -9.698 0.653 1.00 0.00 O ATOM 0 H GLU A 14 -0.609 -5.508 -2.168 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.229 -5.965 0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.468 -8.171 -0.524 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.941 -7.731 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.101 -7.420 0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.769 -8.386 1.470 1.00 0.00 H new ATOM 173 N CYS A 15 2.009 -4.878 0.595 1.00 0.00 N ATOM 174 CA CYS A 15 3.218 -4.066 0.540 1.00 0.00 C ATOM 175 C CYS A 15 4.325 -4.789 -0.223 1.00 0.00 C ATOM 176 O CYS A 15 4.172 -5.948 -0.609 1.00 0.00 O ATOM 177 CB CYS A 15 3.695 -3.726 1.953 1.00 0.00 C ATOM 178 SG CYS A 15 4.563 -2.129 2.081 1.00 0.00 S ATOM 0 H CYS A 15 1.698 -5.106 1.539 1.00 0.00 H new ATOM 0 HA CYS A 15 2.981 -3.142 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.835 -3.714 2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.359 -4.517 2.301 1.00 0.00 H new ATOM 0 HG CYS A 15 4.925 -1.930 3.313 1.00 0.00 H new ATOM 183 N SER A 16 5.439 -4.097 -0.435 1.00 0.00 N ATOM 184 CA SER A 16 6.571 -4.671 -1.153 1.00 0.00 C ATOM 185 C SER A 16 7.806 -4.734 -0.261 1.00 0.00 C ATOM 186 O SER A 16 8.683 -5.575 -0.455 1.00 0.00 O ATOM 187 CB SER A 16 6.875 -3.850 -2.408 1.00 0.00 C ATOM 188 OG SER A 16 7.691 -4.579 -3.309 1.00 0.00 O ATOM 0 H SER A 16 5.582 -3.138 -0.120 1.00 0.00 H new ATOM 0 HA SER A 16 6.306 -5.687 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.943 -3.573 -2.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.375 -2.923 -2.128 1.00 0.00 H new ATOM 0 HG SER A 16 7.870 -4.033 -4.103 1.00 0.00 H new ATOM 194 N GLU A 17 7.867 -3.837 0.718 1.00 0.00 N ATOM 195 CA GLU A 17 8.996 -3.789 1.641 1.00 0.00 C ATOM 196 C GLU A 17 8.803 -4.778 2.787 1.00 0.00 C ATOM 197 O GLU A 17 9.645 -5.644 3.024 1.00 0.00 O ATOM 198 CB GLU A 17 9.169 -2.374 2.197 1.00 0.00 C ATOM 199 CG GLU A 17 9.864 -1.424 1.236 1.00 0.00 C ATOM 200 CD GLU A 17 11.374 -1.451 1.378 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.929 -2.550 1.592 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.999 -0.376 1.277 1.00 0.00 O ATOM 0 H GLU A 17 7.149 -3.134 0.893 1.00 0.00 H new ATOM 0 HA GLU A 17 9.895 -4.067 1.091 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.189 -1.969 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.742 -2.424 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.594 -1.687 0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.505 -0.410 1.410 1.00 0.00 H new ATOM 209 N CYS A 18 7.688 -4.641 3.497 1.00 0.00 N ATOM 210 CA CYS A 18 7.383 -5.520 4.620 1.00 0.00 C ATOM 211 C CYS A 18 6.399 -6.610 4.206 1.00 0.00 C ATOM 212 O CYS A 18 6.233 -7.608 4.906 1.00 0.00 O ATOM 213 CB CYS A 18 6.806 -4.713 5.784 1.00 0.00 C ATOM 214 SG CYS A 18 5.164 -3.997 5.451 1.00 0.00 S ATOM 0 H CYS A 18 6.980 -3.929 3.315 1.00 0.00 H new ATOM 0 HA CYS A 18 8.311 -5.995 4.940 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.739 -5.357 6.661 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.498 -3.908 6.032 1.00 0.00 H new ATOM 0 HG CYS A 18 4.760 -3.335 6.494 1.00 0.00 H new ATOM 219 N GLN A 19 5.751 -6.411 3.063 1.00 0.00 N ATOM 220 CA GLN A 19 4.784 -7.377 2.555 1.00 0.00 C ATOM 221 C GLN A 19 3.594 -7.504 3.501 1.00 0.00 C ATOM 222 O GLN A 19 3.255 -8.601 3.947 1.00 0.00 O ATOM 223 CB GLN A 19 5.447 -8.743 2.365 1.00 0.00 C ATOM 224 CG GLN A 19 6.062 -8.933 0.988 1.00 0.00 C ATOM 225 CD GLN A 19 7.010 -10.115 0.930 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.642 -11.238 1.276 1.00 0.00 O ATOM 227 NE2 GLN A 19 8.238 -9.868 0.492 1.00 0.00 N ATOM 0 H GLN A 19 5.878 -5.590 2.471 1.00 0.00 H new ATOM 0 HA GLN A 19 4.423 -7.019 1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.222 -8.870 3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.706 -9.524 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.267 -9.073 0.256 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.599 -8.027 0.706 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.500 -8.922 0.216 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.920 -10.624 0.432 1.00 0.00 H new ATOM 236 N LYS A 20 2.962 -6.375 3.804 1.00 0.00 N ATOM 237 CA LYS A 20 1.809 -6.359 4.697 1.00 0.00 C ATOM 238 C LYS A 20 0.517 -6.592 3.920 1.00 0.00 C ATOM 239 O LYS A 20 0.515 -6.606 2.690 1.00 0.00 O ATOM 240 CB LYS A 20 1.735 -5.024 5.442 1.00 0.00 C ATOM 241 CG LYS A 20 0.770 -5.036 6.615 1.00 0.00 C ATOM 242 CD LYS A 20 1.126 -3.974 7.641 1.00 0.00 C ATOM 243 CE LYS A 20 2.253 -4.435 8.553 1.00 0.00 C ATOM 244 NZ LYS A 20 2.302 -3.647 9.816 1.00 0.00 N ATOM 0 H LYS A 20 3.229 -5.459 3.444 1.00 0.00 H new ATOM 0 HA LYS A 20 1.928 -7.166 5.420 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.730 -4.763 5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.435 -4.243 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.245 -4.869 6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.782 -6.018 7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.422 -3.058 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.247 -3.736 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.121 -5.491 8.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.205 -4.342 8.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.083 -3.992 10.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.454 -2.643 9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.403 -3.756 10.328 1.00 0.00 H new ATOM 258 N ALA A 21 -0.580 -6.774 4.648 1.00 0.00 N ATOM 259 CA ALA A 21 -1.879 -7.003 4.027 1.00 0.00 C ATOM 260 C ALA A 21 -2.784 -5.786 4.183 1.00 0.00 C ATOM 261 O ALA A 21 -2.885 -5.210 5.266 1.00 0.00 O ATOM 262 CB ALA A 21 -2.540 -8.236 4.626 1.00 0.00 C ATOM 0 H ALA A 21 -0.595 -6.767 5.668 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.721 -7.171 2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.509 -8.395 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.906 -9.107 4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.679 -8.090 5.697 1.00 0.00 H new ATOM 268 N PHE A 22 -3.441 -5.400 3.094 1.00 0.00 N ATOM 269 CA PHE A 22 -4.337 -4.249 3.110 1.00 0.00 C ATOM 270 C PHE A 22 -5.628 -4.555 2.356 1.00 0.00 C ATOM 271 O PHE A 22 -5.727 -5.563 1.658 1.00 0.00 O ATOM 272 CB PHE A 22 -3.648 -3.031 2.492 1.00 0.00 C ATOM 273 CG PHE A 22 -2.646 -2.383 3.403 1.00 0.00 C ATOM 274 CD1 PHE A 22 -3.042 -1.423 4.320 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.307 -2.733 3.342 1.00 0.00 C ATOM 276 CE1 PHE A 22 -2.122 -0.825 5.160 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.382 -2.139 4.180 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.790 -1.183 5.089 1.00 0.00 C ATOM 0 H PHE A 22 -3.370 -5.867 2.190 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.587 -4.028 4.148 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.148 -3.334 1.572 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.405 -2.297 2.216 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.082 -1.139 4.379 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.982 -3.479 2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.444 -0.079 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.659 -2.422 4.124 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.069 -0.716 5.743 1.00 0.00 H new ATOM 288 N ASN A 23 -6.614 -3.677 2.503 1.00 0.00 N ATOM 289 CA ASN A 23 -7.900 -3.853 1.837 1.00 0.00 C ATOM 290 C ASN A 23 -8.008 -2.945 0.615 1.00 0.00 C ATOM 291 O ASN A 23 -8.441 -3.374 -0.455 1.00 0.00 O ATOM 292 CB ASN A 23 -9.045 -3.558 2.808 1.00 0.00 C ATOM 293 CG ASN A 23 -8.740 -2.391 3.726 1.00 0.00 C ATOM 294 OD1 ASN A 23 -7.733 -2.390 4.434 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.610 -1.388 3.717 1.00 0.00 N ATOM 0 H ASN A 23 -6.548 -2.836 3.077 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.971 -4.889 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.951 -3.344 2.242 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.246 -4.445 3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.457 -0.575 4.313 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.432 -1.431 3.114 1.00 0.00 H new ATOM 302 N THR A 24 -7.612 -1.687 0.782 1.00 0.00 N ATOM 303 CA THR A 24 -7.665 -0.719 -0.306 1.00 0.00 C ATOM 304 C THR A 24 -6.265 -0.275 -0.715 1.00 0.00 C ATOM 305 O THR A 24 -5.309 -0.417 0.048 1.00 0.00 O ATOM 306 CB THR A 24 -8.490 0.522 0.086 1.00 0.00 C ATOM 307 OG1 THR A 24 -7.925 1.139 1.248 1.00 0.00 O ATOM 308 CG2 THR A 24 -9.938 0.145 0.359 1.00 0.00 C ATOM 0 H THR A 24 -7.251 -1.315 1.660 1.00 0.00 H new ATOM 0 HA THR A 24 -8.147 -1.216 -1.148 1.00 0.00 H new ATOM 0 HB THR A 24 -8.465 1.225 -0.746 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.363 2.001 1.406 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.501 1.037 0.634 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.374 -0.297 -0.537 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.979 -0.575 1.176 1.00 0.00 H new ATOM 316 N LYS A 25 -6.150 0.263 -1.925 1.00 0.00 N ATOM 317 CA LYS A 25 -4.867 0.730 -2.436 1.00 0.00 C ATOM 318 C LYS A 25 -4.459 2.039 -1.769 1.00 0.00 C ATOM 319 O LYS A 25 -3.367 2.149 -1.212 1.00 0.00 O ATOM 320 CB LYS A 25 -4.938 0.919 -3.953 1.00 0.00 C ATOM 321 CG LYS A 25 -3.708 1.590 -4.541 1.00 0.00 C ATOM 322 CD LYS A 25 -3.486 1.179 -5.987 1.00 0.00 C ATOM 323 CE LYS A 25 -2.743 -0.145 -6.082 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.542 -0.568 -7.495 1.00 0.00 N ATOM 0 H LYS A 25 -6.931 0.386 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.115 -0.025 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.072 -0.054 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.818 1.515 -4.196 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.820 2.673 -4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.831 1.328 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.447 1.095 -6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.919 1.954 -6.504 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.775 -0.054 -5.589 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.302 -0.914 -5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.032 -1.474 -7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.466 -0.679 -7.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.987 0.154 -7.998 1.00 0.00 H new ATOM 338 N SER A 26 -5.344 3.029 -1.828 1.00 0.00 N ATOM 339 CA SER A 26 -5.074 4.332 -1.231 1.00 0.00 C ATOM 340 C SER A 26 -4.432 4.177 0.145 1.00 0.00 C ATOM 341 O SER A 26 -3.456 4.853 0.465 1.00 0.00 O ATOM 342 CB SER A 26 -6.368 5.140 -1.114 1.00 0.00 C ATOM 343 OG SER A 26 -7.373 4.400 -0.444 1.00 0.00 O ATOM 0 H SER A 26 -6.254 2.954 -2.283 1.00 0.00 H new ATOM 0 HA SER A 26 -4.378 4.864 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.174 6.067 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.718 5.417 -2.108 1.00 0.00 H new ATOM 0 HG SER A 26 -8.189 4.939 -0.381 1.00 0.00 H new ATOM 349 N ASN A 27 -4.989 3.281 0.953 1.00 0.00 N ATOM 350 CA ASN A 27 -4.472 3.036 2.294 1.00 0.00 C ATOM 351 C ASN A 27 -3.047 2.493 2.238 1.00 0.00 C ATOM 352 O ASN A 27 -2.171 2.937 2.982 1.00 0.00 O ATOM 353 CB ASN A 27 -5.375 2.052 3.040 1.00 0.00 C ATOM 354 CG ASN A 27 -6.550 2.739 3.709 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.591 2.959 3.088 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.389 3.082 4.982 1.00 0.00 N ATOM 0 H ASN A 27 -5.798 2.713 0.702 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.459 3.985 2.830 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.746 1.302 2.341 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.789 1.524 3.793 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.145 3.547 5.484 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.509 2.880 5.457 1.00 0.00 H new ATOM 363 N LEU A 28 -2.822 1.530 1.350 1.00 0.00 N ATOM 364 CA LEU A 28 -1.504 0.926 1.195 1.00 0.00 C ATOM 365 C LEU A 28 -0.466 1.974 0.806 1.00 0.00 C ATOM 366 O LEU A 28 0.563 2.118 1.466 1.00 0.00 O ATOM 367 CB LEU A 28 -1.549 -0.180 0.139 1.00 0.00 C ATOM 368 CG LEU A 28 -0.196 -0.731 -0.315 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.481 -1.484 0.820 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.367 -1.632 -1.528 1.00 0.00 C ATOM 0 H LEU A 28 -3.535 1.151 0.727 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.215 0.494 2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.142 -1.006 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.075 0.202 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 28 0.440 0.108 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.442 -1.869 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.638 -0.809 1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.152 -2.314 1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.606 -2.015 -1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.021 -2.466 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.809 -1.062 -2.345 1.00 0.00 H new ATOM 382 N ILE A 29 -0.746 2.706 -0.268 1.00 0.00 N ATOM 383 CA ILE A 29 0.161 3.743 -0.742 1.00 0.00 C ATOM 384 C ILE A 29 0.730 4.549 0.420 1.00 0.00 C ATOM 385 O ILE A 29 1.943 4.730 0.531 1.00 0.00 O ATOM 386 CB ILE A 29 -0.542 4.701 -1.721 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.069 3.930 -2.933 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.411 5.803 -2.161 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.269 4.580 -3.587 1.00 0.00 C ATOM 0 H ILE A 29 -1.594 2.599 -0.825 1.00 0.00 H new ATOM 0 HA ILE A 29 0.974 3.237 -1.262 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.388 5.162 -1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.271 3.836 -3.669 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.337 2.920 -2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.101 6.472 -2.853 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.742 6.367 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.275 5.360 -2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.589 3.980 -4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.083 4.650 -2.866 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.000 5.580 -3.928 1.00 0.00 H new ATOM 401 N VAL A 30 -0.154 5.032 1.288 1.00 0.00 N ATOM 402 CA VAL A 30 0.259 5.817 2.445 1.00 0.00 C ATOM 403 C VAL A 30 1.181 5.012 3.354 1.00 0.00 C ATOM 404 O VAL A 30 2.055 5.568 4.019 1.00 0.00 O ATOM 405 CB VAL A 30 -0.956 6.298 3.260 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.503 7.108 4.465 1.00 0.00 C ATOM 407 CG2 VAL A 30 -1.896 7.112 2.383 1.00 0.00 C ATOM 0 H VAL A 30 -1.162 4.893 1.211 1.00 0.00 H new ATOM 0 HA VAL A 30 0.797 6.685 2.063 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.498 5.425 3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.375 7.440 5.029 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.128 6.489 5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.063 7.977 4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.749 7.444 2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.367 7.980 1.990 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.246 6.496 1.555 1.00 0.00 H new ATOM 417 N HIS A 31 0.980 3.698 3.378 1.00 0.00 N ATOM 418 CA HIS A 31 1.794 2.815 4.205 1.00 0.00 C ATOM 419 C HIS A 31 3.125 2.509 3.526 1.00 0.00 C ATOM 420 O HIS A 31 4.098 2.141 4.185 1.00 0.00 O ATOM 421 CB HIS A 31 1.043 1.514 4.491 1.00 0.00 C ATOM 422 CG HIS A 31 1.917 0.424 5.032 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.242 0.313 6.368 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.533 -0.607 4.409 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.022 -0.738 6.543 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.214 -1.315 5.370 1.00 0.00 N ATOM 0 H HIS A 31 0.260 3.222 2.834 1.00 0.00 H new ATOM 0 HA HIS A 31 1.996 3.324 5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.243 1.715 5.204 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.571 1.167 3.572 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.496 -0.832 3.353 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.433 -1.070 7.485 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.776 -2.150 5.205 1.00 0.00 H new ATOM 434 N GLN A 32 3.160 2.661 2.206 1.00 0.00 N ATOM 435 CA GLN A 32 4.372 2.400 1.439 1.00 0.00 C ATOM 436 C GLN A 32 5.269 3.633 1.400 1.00 0.00 C ATOM 437 O GLN A 32 6.495 3.521 1.409 1.00 0.00 O ATOM 438 CB GLN A 32 4.016 1.968 0.015 1.00 0.00 C ATOM 439 CG GLN A 32 3.420 0.572 -0.066 1.00 0.00 C ATOM 440 CD GLN A 32 3.645 -0.081 -1.416 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.579 0.267 -2.139 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.787 -1.033 -1.763 1.00 0.00 N ATOM 0 H GLN A 32 2.363 2.963 1.646 1.00 0.00 H new ATOM 0 HA GLN A 32 4.916 1.594 1.931 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.308 2.681 -0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.913 2.007 -0.603 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.859 -0.052 0.713 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.350 0.626 0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.027 -1.289 -1.132 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.888 -1.508 -2.660 1.00 0.00 H new