USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 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 140:sc= -0.358 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.444 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.07! C(o=-5.9!,f=-8.9!) USER MOD Set 2.1: A 23 ASN : amide:sc= -4.59! C(o=-4.7!,f=-7.4!) USER MOD Set 2.2: A 24 THR OG1 : rot -66:sc= -0.0517 USER MOD Set 2.3: A 26 SER OG : rot 180:sc= -0.0113 USER MOD Set 2.4: A 27 ASN : amide:sc= 0 X(o=-4.7,f=-4.7) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0036 (180deg=-0.0868) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.778 -10.729 0.842 1.00 0.00 N ATOM 103 CA LYS A 11 -5.385 -9.444 0.513 1.00 0.00 C ATOM 104 C LYS A 11 -5.083 -9.054 -0.931 1.00 0.00 C ATOM 105 O LYS A 11 -4.090 -9.482 -1.520 1.00 0.00 O ATOM 106 CB LYS A 11 -4.875 -8.358 1.463 1.00 0.00 C ATOM 107 CG LYS A 11 -5.551 -8.374 2.823 1.00 0.00 C ATOM 108 CD LYS A 11 -6.995 -7.911 2.734 1.00 0.00 C ATOM 109 CE LYS A 11 -7.847 -8.530 3.831 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.132 -9.968 3.568 1.00 0.00 N ATOM 0 HA LYS A 11 -6.465 -9.540 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.801 -8.481 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.028 -7.382 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.516 -9.382 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.003 -7.729 3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.035 -6.824 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.404 -8.178 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.335 -8.431 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.786 -7.983 3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.908 -10.286 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.407 -10.091 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.281 -10.532 3.764 1.00 0.00 H new ATOM 124 N PRO A 12 -5.958 -8.222 -1.515 1.00 0.00 N ATOM 125 CA PRO A 12 -5.804 -7.755 -2.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.633 -6.793 -3.056 1.00 0.00 C ATOM 127 O PRO A 12 -4.099 -6.625 -4.153 1.00 0.00 O ATOM 128 CB PRO A 12 -7.127 -7.039 -3.177 1.00 0.00 C ATOM 129 CG PRO A 12 -7.620 -6.613 -1.837 1.00 0.00 C ATOM 130 CD PRO A 12 -7.164 -7.673 -0.873 1.00 0.00 C ATOM 0 HA PRO A 12 -5.593 -8.575 -3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.982 -6.183 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.839 -7.702 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.217 -5.638 -1.564 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.706 -6.521 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.942 -7.255 0.109 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.926 -8.439 -0.728 1.00 0.00 H new ATOM 138 N PHE A 13 -4.236 -6.163 -1.955 1.00 0.00 N ATOM 139 CA PHE A 13 -3.127 -5.216 -1.974 1.00 0.00 C ATOM 140 C PHE A 13 -2.100 -5.561 -0.900 1.00 0.00 C ATOM 141 O PHE A 13 -2.385 -5.482 0.295 1.00 0.00 O ATOM 142 CB PHE A 13 -3.642 -3.791 -1.763 1.00 0.00 C ATOM 143 CG PHE A 13 -4.808 -3.439 -2.642 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.610 -3.060 -3.960 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.103 -3.487 -2.150 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.681 -2.736 -4.772 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.177 -3.164 -2.957 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.966 -2.787 -4.269 1.00 0.00 C ATOM 0 H PHE A 13 -4.666 -6.291 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.644 -5.280 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.934 -3.669 -0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.830 -3.088 -1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.607 -3.017 -4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.274 -3.780 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.513 -2.444 -5.798 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.181 -3.206 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.805 -2.533 -4.900 1.00 0.00 H new ATOM 158 N GLU A 14 -0.904 -5.945 -1.335 1.00 0.00 N ATOM 159 CA GLU A 14 0.166 -6.304 -0.411 1.00 0.00 C ATOM 160 C GLU A 14 1.410 -5.457 -0.663 1.00 0.00 C ATOM 161 O GLU A 14 1.832 -5.277 -1.806 1.00 0.00 O ATOM 162 CB GLU A 14 0.510 -7.789 -0.546 1.00 0.00 C ATOM 163 CG GLU A 14 1.610 -8.247 0.397 1.00 0.00 C ATOM 164 CD GLU A 14 2.324 -9.489 -0.098 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.380 -9.691 -1.329 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.827 -10.260 0.746 1.00 0.00 O ATOM 0 H GLU A 14 -0.652 -6.016 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.184 -6.111 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.387 -8.380 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.816 -7.991 -1.573 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.334 -7.442 0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.182 -8.446 1.379 1.00 0.00 H new ATOM 173 N CYS A 15 1.993 -4.938 0.412 1.00 0.00 N ATOM 174 CA CYS A 15 3.187 -4.108 0.310 1.00 0.00 C ATOM 175 C CYS A 15 4.317 -4.865 -0.383 1.00 0.00 C ATOM 176 O CYS A 15 4.232 -6.076 -0.588 1.00 0.00 O ATOM 177 CB CYS A 15 3.640 -3.655 1.700 1.00 0.00 C ATOM 178 SG CYS A 15 4.717 -2.186 1.688 1.00 0.00 S ATOM 0 H CYS A 15 1.657 -5.078 1.365 1.00 0.00 H new ATOM 0 HA CYS A 15 2.939 -3.231 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.759 -3.442 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.169 -4.476 2.184 1.00 0.00 H new ATOM 0 HG CYS A 15 4.399 -1.406 2.678 1.00 0.00 H new ATOM 183 N SER A 16 5.373 -4.142 -0.741 1.00 0.00 N ATOM 184 CA SER A 16 6.519 -4.744 -1.414 1.00 0.00 C ATOM 185 C SER A 16 7.725 -4.806 -0.482 1.00 0.00 C ATOM 186 O SER A 16 8.586 -5.674 -0.622 1.00 0.00 O ATOM 187 CB SER A 16 6.872 -3.949 -2.673 1.00 0.00 C ATOM 188 OG SER A 16 5.892 -4.127 -3.680 1.00 0.00 O ATOM 0 H SER A 16 5.459 -3.139 -0.577 1.00 0.00 H new ATOM 0 HA SER A 16 6.250 -5.761 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.957 -2.891 -2.427 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.845 -4.268 -3.047 1.00 0.00 H new ATOM 0 HG SER A 16 6.140 -3.608 -4.473 1.00 0.00 H new ATOM 194 N GLU A 17 7.780 -3.878 0.468 1.00 0.00 N ATOM 195 CA GLU A 17 8.881 -3.827 1.422 1.00 0.00 C ATOM 196 C GLU A 17 8.625 -4.763 2.600 1.00 0.00 C ATOM 197 O GLU A 17 9.340 -5.746 2.793 1.00 0.00 O ATOM 198 CB GLU A 17 9.081 -2.396 1.928 1.00 0.00 C ATOM 199 CG GLU A 17 9.729 -1.475 0.908 1.00 0.00 C ATOM 200 CD GLU A 17 11.010 -2.049 0.334 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.680 -2.829 1.042 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.342 -1.718 -0.823 1.00 0.00 O ATOM 0 H GLU A 17 7.075 -3.152 0.597 1.00 0.00 H new ATOM 0 HA GLU A 17 9.786 -4.154 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.114 -1.983 2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.697 -2.420 2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.026 -1.285 0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.944 -0.514 1.376 1.00 0.00 H new ATOM 209 N CYS A 18 7.599 -4.449 3.385 1.00 0.00 N ATOM 210 CA CYS A 18 7.247 -5.259 4.545 1.00 0.00 C ATOM 211 C CYS A 18 6.289 -6.381 4.154 1.00 0.00 C ATOM 212 O CYS A 18 6.121 -7.352 4.891 1.00 0.00 O ATOM 213 CB CYS A 18 6.613 -4.387 5.630 1.00 0.00 C ATOM 214 SG CYS A 18 5.023 -3.640 5.148 1.00 0.00 S ATOM 0 H CYS A 18 6.997 -3.639 3.238 1.00 0.00 H new ATOM 0 HA CYS A 18 8.161 -5.705 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.462 -4.991 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.310 -3.592 5.896 1.00 0.00 H new ATOM 0 HG CYS A 18 5.105 -3.193 3.930 1.00 0.00 H new ATOM 219 N GLN A 19 5.664 -6.238 2.990 1.00 0.00 N ATOM 220 CA GLN A 19 4.722 -7.239 2.501 1.00 0.00 C ATOM 221 C GLN A 19 3.481 -7.296 3.386 1.00 0.00 C ATOM 222 O GLN A 19 2.878 -8.355 3.561 1.00 0.00 O ATOM 223 CB GLN A 19 5.389 -8.615 2.448 1.00 0.00 C ATOM 224 CG GLN A 19 6.699 -8.626 1.677 1.00 0.00 C ATOM 225 CD GLN A 19 6.972 -9.961 1.011 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.574 -10.854 1.608 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.528 -10.104 -0.233 1.00 0.00 N ATOM 0 H GLN A 19 5.792 -5.440 2.368 1.00 0.00 H new ATOM 0 HA GLN A 19 4.416 -6.953 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.573 -8.960 3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.701 -9.326 1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.677 -7.844 0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.518 -8.388 2.356 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.034 -9.337 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.681 -10.981 -0.732 1.00 0.00 H new ATOM 236 N LYS A 20 3.104 -6.150 3.942 1.00 0.00 N ATOM 237 CA LYS A 20 1.934 -6.068 4.809 1.00 0.00 C ATOM 238 C LYS A 20 0.653 -6.311 4.018 1.00 0.00 C ATOM 239 O LYS A 20 0.651 -6.251 2.788 1.00 0.00 O ATOM 240 CB LYS A 20 1.873 -4.698 5.490 1.00 0.00 C ATOM 241 CG LYS A 20 0.678 -4.530 6.411 1.00 0.00 C ATOM 242 CD LYS A 20 0.853 -3.341 7.341 1.00 0.00 C ATOM 243 CE LYS A 20 -0.033 -3.460 8.571 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.251 -2.140 9.227 1.00 0.00 N ATOM 0 H LYS A 20 3.592 -5.264 3.808 1.00 0.00 H new ATOM 0 HA LYS A 20 2.023 -6.842 5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.787 -4.546 6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.843 -3.922 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.225 -4.397 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.541 -5.437 7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.896 -3.269 7.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.614 -2.422 6.807 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.994 -3.887 8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.424 -4.148 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.860 -2.263 10.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.664 -1.743 9.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.710 -1.491 8.557 1.00 0.00 H new ATOM 258 N ALA A 21 -0.435 -6.584 4.731 1.00 0.00 N ATOM 259 CA ALA A 21 -1.723 -6.832 4.095 1.00 0.00 C ATOM 260 C ALA A 21 -2.651 -5.633 4.248 1.00 0.00 C ATOM 261 O ALA A 21 -2.817 -5.100 5.346 1.00 0.00 O ATOM 262 CB ALA A 21 -2.368 -8.080 4.679 1.00 0.00 C ATOM 0 H ALA A 21 -0.450 -6.639 5.749 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.550 -6.990 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.329 -8.253 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.717 -8.938 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.520 -7.944 5.750 1.00 0.00 H new ATOM 268 N PHE A 22 -3.254 -5.211 3.142 1.00 0.00 N ATOM 269 CA PHE A 22 -4.165 -4.073 3.153 1.00 0.00 C ATOM 270 C PHE A 22 -5.456 -4.402 2.409 1.00 0.00 C ATOM 271 O PHE A 22 -5.494 -5.311 1.581 1.00 0.00 O ATOM 272 CB PHE A 22 -3.496 -2.851 2.521 1.00 0.00 C ATOM 273 CG PHE A 22 -2.459 -2.213 3.401 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.825 -1.306 4.381 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.117 -2.522 3.246 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.873 -0.718 5.192 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.160 -1.937 4.055 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.538 -1.033 5.028 1.00 0.00 C ATOM 0 H PHE A 22 -3.128 -5.641 2.226 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.412 -3.847 4.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.031 -3.147 1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.260 -2.112 2.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.867 -1.055 4.513 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.815 -3.227 2.485 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.172 -0.013 5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.883 -2.187 3.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.208 -0.573 5.659 1.00 0.00 H new ATOM 288 N ASN A 23 -6.513 -3.655 2.712 1.00 0.00 N ATOM 289 CA ASN A 23 -7.807 -3.867 2.073 1.00 0.00 C ATOM 290 C ASN A 23 -7.963 -2.969 0.849 1.00 0.00 C ATOM 291 O ASN A 23 -8.385 -3.421 -0.216 1.00 0.00 O ATOM 292 CB ASN A 23 -8.940 -3.596 3.066 1.00 0.00 C ATOM 293 CG ASN A 23 -9.240 -2.117 3.211 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.360 -1.323 3.542 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.489 -1.740 2.963 1.00 0.00 N ATOM 0 H ASN A 23 -6.499 -2.898 3.396 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.858 -4.906 1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.840 -4.116 2.737 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.672 -4.007 4.039 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.751 -0.758 3.044 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.186 -2.433 2.691 1.00 0.00 H new ATOM 302 N THR A 24 -7.620 -1.695 1.009 1.00 0.00 N ATOM 303 CA THR A 24 -7.722 -0.734 -0.082 1.00 0.00 C ATOM 304 C THR A 24 -6.343 -0.274 -0.540 1.00 0.00 C ATOM 305 O THR A 24 -5.391 -0.256 0.241 1.00 0.00 O ATOM 306 CB THR A 24 -8.550 0.498 0.331 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.019 1.065 1.533 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.009 0.122 0.543 1.00 0.00 C ATOM 0 H THR A 24 -7.269 -1.305 1.884 1.00 0.00 H new ATOM 0 HA THR A 24 -8.225 -1.242 -0.905 1.00 0.00 H new ATOM 0 HB THR A 24 -8.493 1.233 -0.472 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.142 0.436 2.274 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.574 1.007 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.419 -0.282 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.081 -0.629 1.330 1.00 0.00 H new ATOM 316 N LYS A 25 -6.241 0.099 -1.811 1.00 0.00 N ATOM 317 CA LYS A 25 -4.978 0.561 -2.375 1.00 0.00 C ATOM 318 C LYS A 25 -4.573 1.904 -1.774 1.00 0.00 C ATOM 319 O LYS A 25 -3.497 2.035 -1.192 1.00 0.00 O ATOM 320 CB LYS A 25 -5.089 0.684 -3.896 1.00 0.00 C ATOM 321 CG LYS A 25 -3.746 0.702 -4.605 1.00 0.00 C ATOM 322 CD LYS A 25 -3.889 0.368 -6.080 1.00 0.00 C ATOM 323 CE LYS A 25 -4.569 1.494 -6.843 1.00 0.00 C ATOM 324 NZ LYS A 25 -5.122 1.028 -8.145 1.00 0.00 N ATOM 0 H LYS A 25 -7.019 0.090 -2.471 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.210 -0.173 -2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.680 -0.149 -4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.631 1.598 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.290 1.686 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.074 -0.015 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.905 0.179 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.467 -0.550 -6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.373 1.911 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.853 2.297 -7.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.577 1.825 -8.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.352 0.654 -8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.824 0.279 -7.976 1.00 0.00 H new ATOM 338 N SER A 26 -5.444 2.898 -1.918 1.00 0.00 N ATOM 339 CA SER A 26 -5.176 4.231 -1.392 1.00 0.00 C ATOM 340 C SER A 26 -4.478 4.150 -0.037 1.00 0.00 C ATOM 341 O SER A 26 -3.497 4.849 0.211 1.00 0.00 O ATOM 342 CB SER A 26 -6.479 5.022 -1.261 1.00 0.00 C ATOM 343 OG SER A 26 -7.400 4.352 -0.418 1.00 0.00 O ATOM 0 H SER A 26 -6.341 2.805 -2.395 1.00 0.00 H new ATOM 0 HA SER A 26 -4.516 4.745 -2.091 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.268 6.013 -0.859 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.922 5.166 -2.247 1.00 0.00 H new ATOM 0 HG SER A 26 -8.224 4.879 -0.349 1.00 0.00 H new ATOM 349 N ASN A 27 -4.994 3.291 0.837 1.00 0.00 N ATOM 350 CA ASN A 27 -4.423 3.118 2.167 1.00 0.00 C ATOM 351 C ASN A 27 -3.013 2.540 2.082 1.00 0.00 C ATOM 352 O ASN A 27 -2.117 2.950 2.821 1.00 0.00 O ATOM 353 CB ASN A 27 -5.311 2.203 3.012 1.00 0.00 C ATOM 354 CG ASN A 27 -6.379 2.971 3.767 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.231 3.626 3.166 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.338 2.893 5.092 1.00 0.00 N ATOM 0 H ASN A 27 -5.807 2.704 0.647 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.368 4.098 2.642 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.786 1.465 2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.692 1.654 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.031 3.388 5.654 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.614 2.338 5.548 1.00 0.00 H new ATOM 363 N LEU A 28 -2.824 1.586 1.177 1.00 0.00 N ATOM 364 CA LEU A 28 -1.524 0.951 0.994 1.00 0.00 C ATOM 365 C LEU A 28 -0.486 1.963 0.520 1.00 0.00 C ATOM 366 O LEU A 28 0.587 2.089 1.111 1.00 0.00 O ATOM 367 CB LEU A 28 -1.631 -0.196 -0.012 1.00 0.00 C ATOM 368 CG LEU A 28 -0.309 -0.725 -0.570 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.570 -1.253 0.552 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.564 -1.809 -1.607 1.00 0.00 C ATOM 0 H LEU A 28 -3.555 1.235 0.558 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.203 0.553 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.158 -1.023 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.248 0.136 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 28 0.214 0.098 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.506 -1.625 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.780 -0.450 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.054 -2.063 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.388 -2.174 -1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.108 -2.633 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.154 -1.398 -2.426 1.00 0.00 H new ATOM 382 N ILE A 29 -0.813 2.684 -0.547 1.00 0.00 N ATOM 383 CA ILE A 29 0.089 3.687 -1.098 1.00 0.00 C ATOM 384 C ILE A 29 0.608 4.617 -0.007 1.00 0.00 C ATOM 385 O ILE A 29 1.814 4.827 0.124 1.00 0.00 O ATOM 386 CB ILE A 29 -0.601 4.527 -2.188 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.095 3.625 -3.321 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.352 5.585 -2.724 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.139 4.278 -4.201 1.00 0.00 C ATOM 0 H ILE A 29 -1.697 2.592 -1.047 1.00 0.00 H new ATOM 0 HA ILE A 29 0.926 3.149 -1.542 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.462 5.030 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.245 3.330 -3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.511 2.713 -2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.150 6.171 -3.494 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.660 6.242 -1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.230 5.101 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.443 3.582 -4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.006 4.548 -3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.721 5.175 -4.657 1.00 0.00 H new ATOM 401 N VAL A 30 -0.311 5.173 0.777 1.00 0.00 N ATOM 402 CA VAL A 30 0.053 6.079 1.859 1.00 0.00 C ATOM 403 C VAL A 30 0.917 5.374 2.899 1.00 0.00 C ATOM 404 O VAL A 30 1.692 6.011 3.613 1.00 0.00 O ATOM 405 CB VAL A 30 -1.196 6.657 2.551 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.796 7.558 3.709 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.058 7.411 1.551 1.00 0.00 C ATOM 0 H VAL A 30 -1.314 5.011 0.682 1.00 0.00 H new ATOM 0 HA VAL A 30 0.621 6.894 1.412 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.783 5.831 2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.691 7.957 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.223 6.983 4.437 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.186 8.381 3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.936 7.812 2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.482 8.230 1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.375 6.732 0.759 1.00 0.00 H new ATOM 417 N HIS A 31 0.778 4.054 2.979 1.00 0.00 N ATOM 418 CA HIS A 31 1.547 3.261 3.932 1.00 0.00 C ATOM 419 C HIS A 31 2.975 3.052 3.436 1.00 0.00 C ATOM 420 O HIS A 31 3.936 3.306 4.161 1.00 0.00 O ATOM 421 CB HIS A 31 0.872 1.909 4.164 1.00 0.00 C ATOM 422 CG HIS A 31 1.825 0.825 4.562 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.431 0.771 5.799 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.275 -0.253 3.878 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.213 -0.292 5.859 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.136 -0.931 4.705 1.00 0.00 N ATOM 0 H HIS A 31 0.141 3.512 2.396 1.00 0.00 H new ATOM 0 HA HIS A 31 1.585 3.806 4.875 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.115 2.019 4.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.354 1.610 3.253 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.007 -0.529 2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.813 -0.588 6.707 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.635 -1.788 4.467 1.00 0.00 H new ATOM 434 N GLN A 32 3.104 2.586 2.198 1.00 0.00 N ATOM 435 CA GLN A 32 4.415 2.341 1.608 1.00 0.00 C ATOM 436 C GLN A 32 5.376 3.482 1.925 1.00 0.00 C ATOM 437 O GLN A 32 6.549 3.253 2.224 1.00 0.00 O ATOM 438 CB GLN A 32 4.291 2.169 0.093 1.00 0.00 C ATOM 439 CG GLN A 32 3.761 0.806 -0.323 1.00 0.00 C ATOM 440 CD GLN A 32 3.803 0.596 -1.824 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.125 1.512 -2.581 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.475 -0.613 -2.262 1.00 0.00 N ATOM 0 H GLN A 32 2.318 2.371 1.585 1.00 0.00 H new ATOM 0 HA GLN A 32 4.815 1.423 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.630 2.942 -0.299 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.269 2.324 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.348 0.028 0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.734 0.698 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.214 -1.343 -1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.483 -0.813 -3.262 1.00 0.00 H new