USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 22 HIS : no HD1:sc= -0.211 X(o=-0.45,f=-0.28) USER MOD Set 1.2: A 23 GLN : amide:sc= -0.237 X(o=-0.45,f=-0.28) USER MOD Set 2.1: A 7 TYR OH : rot 150:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= 0 X(o=0,f=0.023) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 17 MET CE :methyl 151:sc= -0.139 (180deg=-0.681) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.228 K(o=-0.23,f=-2.2!) USER MOD Single : A 30 MET CE :methyl -176:sc= 0 (180deg=-0.00702) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.921 2.942 2.958 1.00 0.00 N ATOM 91 CA TYR A 7 -5.782 2.790 1.790 1.00 0.00 C ATOM 92 C TYR A 7 -6.055 4.142 1.133 1.00 0.00 C ATOM 93 O TYR A 7 -6.249 5.146 1.819 1.00 0.00 O ATOM 94 CB TYR A 7 -7.102 2.123 2.178 1.00 0.00 C ATOM 95 CG TYR A 7 -7.895 1.625 0.990 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.497 0.494 0.290 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.038 2.290 0.567 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.216 0.038 -0.799 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.764 1.841 -0.520 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.349 0.714 -1.199 1.00 0.00 C ATOM 101 OH TYR A 7 -10.068 0.264 -2.282 1.00 0.00 O ATOM 0 HA TYR A 7 -5.263 2.155 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.895 1.286 2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.709 2.834 2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.611 -0.039 0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.365 3.173 1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.892 -0.843 -1.333 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.651 2.369 -0.836 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.013 0.496 -2.167 1.00 0.00 H new ATOM 111 N PRO A 8 -6.069 4.187 -0.211 1.00 0.00 N ATOM 112 CA PRO A 8 -6.311 5.413 -0.959 1.00 0.00 C ATOM 113 C PRO A 8 -7.792 5.640 -1.248 1.00 0.00 C ATOM 114 O PRO A 8 -8.374 4.979 -2.107 1.00 0.00 O ATOM 115 CB PRO A 8 -5.545 5.159 -2.252 1.00 0.00 C ATOM 116 CG PRO A 8 -5.650 3.683 -2.473 1.00 0.00 C ATOM 117 CD PRO A 8 -5.841 3.044 -1.114 1.00 0.00 C ATOM 0 HA PRO A 8 -5.998 6.304 -0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.977 5.715 -3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.505 5.473 -2.164 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.488 3.450 -3.130 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.751 3.301 -2.956 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.688 2.358 -1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.964 2.469 -0.816 1.00 0.00 H new ATOM 125 N GLY A 9 -8.395 6.580 -0.528 1.00 0.00 N ATOM 126 CA GLY A 9 -9.801 6.876 -0.728 1.00 0.00 C ATOM 127 C GLY A 9 -10.686 5.671 -0.502 1.00 0.00 C ATOM 128 O GLY A 9 -10.205 4.540 -0.463 1.00 0.00 O ATOM 0 H GLY A 9 -7.936 7.141 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.101 7.675 -0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.950 7.247 -1.742 1.00 0.00 H new ATOM 132 N ASP A 10 -11.989 5.909 -0.370 1.00 0.00 N ATOM 133 CA ASP A 10 -12.941 4.823 -0.168 1.00 0.00 C ATOM 134 C ASP A 10 -12.715 3.731 -1.208 1.00 0.00 C ATOM 135 O ASP A 10 -12.969 2.553 -0.958 1.00 0.00 O ATOM 136 CB ASP A 10 -14.376 5.346 -0.257 1.00 0.00 C ATOM 137 CG ASP A 10 -15.358 4.472 0.498 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.915 3.705 1.379 1.00 0.00 O ATOM 139 OD2 ASP A 10 -16.570 4.553 0.208 1.00 0.00 O ATOM 0 H ASP A 10 -12.407 6.839 -0.399 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.786 4.404 0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.416 6.360 0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.675 5.403 -1.304 1.00 0.00 H new ATOM 144 N ASN A 11 -12.220 4.140 -2.374 1.00 0.00 N ATOM 145 CA ASN A 11 -11.937 3.212 -3.458 1.00 0.00 C ATOM 146 C ASN A 11 -11.353 3.946 -4.661 1.00 0.00 C ATOM 147 O ASN A 11 -12.077 4.323 -5.582 1.00 0.00 O ATOM 148 CB ASN A 11 -13.204 2.456 -3.866 1.00 0.00 C ATOM 149 CG ASN A 11 -12.940 1.427 -4.947 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.258 0.428 -4.717 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.481 1.665 -6.137 1.00 0.00 N ATOM 0 H ASN A 11 -12.007 5.114 -2.590 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.201 2.492 -3.101 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.626 1.960 -2.992 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.950 3.167 -4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.338 1.007 -6.903 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.040 2.506 -6.284 1.00 0.00 H new ATOM 158 N ALA A 12 -10.039 4.144 -4.642 1.00 0.00 N ATOM 159 CA ALA A 12 -9.353 4.832 -5.729 1.00 0.00 C ATOM 160 C ALA A 12 -9.356 3.990 -7.000 1.00 0.00 C ATOM 161 O ALA A 12 -9.898 2.885 -7.024 1.00 0.00 O ATOM 162 CB ALA A 12 -7.927 5.172 -5.318 1.00 0.00 C ATOM 0 H ALA A 12 -9.428 3.837 -3.885 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.889 5.757 -5.939 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.425 5.685 -6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.946 5.819 -4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.388 4.255 -5.080 1.00 0.00 H new ATOM 168 N THR A 13 -8.747 4.520 -8.056 1.00 0.00 N ATOM 169 CA THR A 13 -8.678 3.817 -9.332 1.00 0.00 C ATOM 170 C THR A 13 -7.563 2.774 -9.318 1.00 0.00 C ATOM 171 O THR A 13 -6.751 2.735 -8.394 1.00 0.00 O ATOM 172 CB THR A 13 -8.452 4.812 -10.473 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.893 6.018 -9.984 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.721 5.165 -11.220 1.00 0.00 C ATOM 0 H THR A 13 -8.294 5.434 -8.053 1.00 0.00 H new ATOM 0 HA THR A 13 -9.627 3.304 -9.490 1.00 0.00 H new ATOM 0 HB THR A 13 -7.771 4.311 -11.161 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.755 6.640 -10.729 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.490 5.874 -12.015 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.152 4.262 -11.653 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.436 5.614 -10.531 1.00 0.00 H new ATOM 182 N PRO A 14 -7.510 1.911 -10.347 1.00 0.00 N ATOM 183 CA PRO A 14 -6.487 0.864 -10.448 1.00 0.00 C ATOM 184 C PRO A 14 -5.076 1.412 -10.256 1.00 0.00 C ATOM 185 O PRO A 14 -4.178 0.697 -9.810 1.00 0.00 O ATOM 186 CB PRO A 14 -6.665 0.331 -11.870 1.00 0.00 C ATOM 187 CG PRO A 14 -8.091 0.606 -12.200 1.00 0.00 C ATOM 188 CD PRO A 14 -8.440 1.886 -11.492 1.00 0.00 C ATOM 0 HA PRO A 14 -6.604 0.104 -9.676 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.993 0.831 -12.568 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.444 -0.735 -11.924 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.230 0.705 -13.277 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.733 -0.211 -11.869 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.303 2.753 -12.139 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.480 1.893 -11.165 1.00 0.00 H new ATOM 196 N GLU A 15 -4.889 2.684 -10.593 1.00 0.00 N ATOM 197 CA GLU A 15 -3.588 3.327 -10.456 1.00 0.00 C ATOM 198 C GLU A 15 -3.228 3.515 -8.986 1.00 0.00 C ATOM 199 O GLU A 15 -2.254 2.941 -8.496 1.00 0.00 O ATOM 200 CB GLU A 15 -3.586 4.679 -11.171 1.00 0.00 C ATOM 201 CG GLU A 15 -2.198 5.271 -11.349 1.00 0.00 C ATOM 202 CD GLU A 15 -1.439 4.643 -12.502 1.00 0.00 C ATOM 203 OE1 GLU A 15 -2.089 4.045 -13.385 1.00 0.00 O ATOM 204 OE2 GLU A 15 -0.195 4.750 -12.522 1.00 0.00 O ATOM 0 H GLU A 15 -5.622 3.289 -10.963 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.840 2.681 -10.915 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.051 4.563 -12.150 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.201 5.380 -10.607 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.284 6.344 -11.517 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.629 5.137 -10.429 1.00 0.00 H new ATOM 211 N GLN A 16 -4.020 4.321 -8.286 1.00 0.00 N ATOM 212 CA GLN A 16 -3.785 4.583 -6.870 1.00 0.00 C ATOM 213 C GLN A 16 -3.849 3.292 -6.061 1.00 0.00 C ATOM 214 O GLN A 16 -3.089 3.105 -5.111 1.00 0.00 O ATOM 215 CB GLN A 16 -4.811 5.585 -6.338 1.00 0.00 C ATOM 216 CG GLN A 16 -4.363 7.033 -6.450 1.00 0.00 C ATOM 217 CD GLN A 16 -4.878 7.892 -5.312 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.060 7.850 -4.972 1.00 0.00 O ATOM 219 NE2 GLN A 16 -3.989 8.678 -4.716 1.00 0.00 N ATOM 0 H GLN A 16 -4.830 4.804 -8.676 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.786 5.007 -6.765 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.746 5.460 -6.884 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.020 5.358 -5.293 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.274 7.072 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.711 7.445 -7.397 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.019 8.681 -5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.276 9.279 -3.943 1.00 0.00 H new ATOM 228 N MET A 17 -4.760 2.404 -6.445 1.00 0.00 N ATOM 229 CA MET A 17 -4.922 1.130 -5.756 1.00 0.00 C ATOM 230 C MET A 17 -3.644 0.302 -5.840 1.00 0.00 C ATOM 231 O MET A 17 -3.160 -0.216 -4.833 1.00 0.00 O ATOM 232 CB MET A 17 -6.095 0.348 -6.353 1.00 0.00 C ATOM 233 CG MET A 17 -7.311 0.288 -5.443 1.00 0.00 C ATOM 234 SD MET A 17 -8.003 -1.372 -5.312 1.00 0.00 S ATOM 235 CE MET A 17 -6.637 -2.250 -4.556 1.00 0.00 C ATOM 0 H MET A 17 -5.397 2.544 -7.229 1.00 0.00 H new ATOM 0 HA MET A 17 -5.131 1.335 -4.706 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.382 0.806 -7.300 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.768 -0.668 -6.576 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.034 0.641 -4.450 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.076 0.967 -5.820 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.022 -3.076 -3.957 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.981 -2.641 -5.334 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.076 -1.569 -3.916 1.00 0.00 H new ATOM 245 N HIS A 18 -3.101 0.183 -7.047 1.00 0.00 N ATOM 246 CA HIS A 18 -1.877 -0.581 -7.262 1.00 0.00 C ATOM 247 C HIS A 18 -0.708 0.043 -6.507 1.00 0.00 C ATOM 248 O HIS A 18 0.150 -0.664 -5.978 1.00 0.00 O ATOM 249 CB HIS A 18 -1.555 -0.659 -8.756 1.00 0.00 C ATOM 250 CG HIS A 18 -2.029 -1.922 -9.404 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.178 -2.827 -10.004 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.276 -2.433 -9.544 1.00 0.00 C ATOM 253 CE1 HIS A 18 -1.880 -3.837 -10.485 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.155 -3.623 -10.218 1.00 0.00 N ATOM 0 H HIS A 18 -3.489 0.605 -7.891 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.035 -1.590 -6.880 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.010 0.192 -9.262 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.477 -0.573 -8.892 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.194 -1.987 -9.191 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.479 -4.693 -11.008 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.925 -4.242 -10.471 1.00 0.00 H new ATOM 263 N GLN A 19 -0.681 1.371 -6.459 1.00 0.00 N ATOM 264 CA GLN A 19 0.383 2.089 -5.766 1.00 0.00 C ATOM 265 C GLN A 19 0.424 1.703 -4.290 1.00 0.00 C ATOM 266 O GLN A 19 1.425 1.177 -3.803 1.00 0.00 O ATOM 267 CB GLN A 19 0.185 3.600 -5.909 1.00 0.00 C ATOM 268 CG GLN A 19 1.236 4.271 -6.778 1.00 0.00 C ATOM 269 CD GLN A 19 1.319 5.766 -6.541 1.00 0.00 C ATOM 270 OE1 GLN A 19 0.322 6.480 -6.644 1.00 0.00 O ATOM 271 NE2 GLN A 19 2.515 6.249 -6.221 1.00 0.00 N ATOM 0 H GLN A 19 -1.383 1.971 -6.891 1.00 0.00 H new ATOM 0 HA GLN A 19 1.334 1.812 -6.222 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.801 3.790 -6.333 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.199 4.055 -4.919 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.208 3.821 -6.579 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.007 4.085 -7.827 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.315 5.621 -6.146 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.633 7.248 -6.050 1.00 0.00 H new ATOM 280 N TYR A 20 -0.671 1.964 -3.585 1.00 0.00 N ATOM 281 CA TYR A 20 -0.760 1.641 -2.167 1.00 0.00 C ATOM 282 C TYR A 20 -0.607 0.139 -1.946 1.00 0.00 C ATOM 283 O TYR A 20 0.274 -0.302 -1.209 1.00 0.00 O ATOM 284 CB TYR A 20 -2.095 2.131 -1.596 1.00 0.00 C ATOM 285 CG TYR A 20 -2.468 1.496 -0.274 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.710 1.724 0.867 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.576 0.668 -0.172 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.049 1.142 2.075 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.922 0.085 1.030 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.156 0.324 2.150 1.00 0.00 C ATOM 291 OH TYR A 20 -3.497 -0.258 3.350 1.00 0.00 O ATOM 0 H TYR A 20 -1.509 2.398 -3.972 1.00 0.00 H new ATOM 0 HA TYR A 20 0.052 2.148 -1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.049 3.212 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.884 1.929 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.843 2.365 0.810 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.178 0.476 -1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.450 1.327 2.954 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.789 -0.556 1.092 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.303 -0.804 3.232 1.00 0.00 H new ATOM 301 N ALA A 21 -1.471 -0.643 -2.588 1.00 0.00 N ATOM 302 CA ALA A 21 -1.431 -2.096 -2.459 1.00 0.00 C ATOM 303 C ALA A 21 -0.024 -2.630 -2.712 1.00 0.00 C ATOM 304 O ALA A 21 0.385 -3.633 -2.126 1.00 0.00 O ATOM 305 CB ALA A 21 -2.425 -2.737 -3.417 1.00 0.00 C ATOM 0 H ALA A 21 -2.207 -0.295 -3.202 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.710 -2.356 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.385 -3.821 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.431 -2.386 -3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.172 -2.463 -4.441 1.00 0.00 H new ATOM 311 N HIS A 22 0.716 -1.945 -3.578 1.00 0.00 N ATOM 312 CA HIS A 22 2.080 -2.343 -3.898 1.00 0.00 C ATOM 313 C HIS A 22 2.984 -2.137 -2.686 1.00 0.00 C ATOM 314 O HIS A 22 3.600 -3.081 -2.188 1.00 0.00 O ATOM 315 CB HIS A 22 2.596 -1.542 -5.099 1.00 0.00 C ATOM 316 CG HIS A 22 4.077 -1.631 -5.300 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.672 -2.550 -6.139 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.086 -0.907 -4.762 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.983 -2.388 -6.108 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.259 -1.397 -5.280 1.00 0.00 N ATOM 0 H HIS A 22 0.393 -1.112 -4.070 1.00 0.00 H new ATOM 0 HA HIS A 22 2.089 -3.401 -4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.096 -1.896 -6.000 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.319 -0.496 -4.971 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.987 -0.095 -4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.705 -2.967 -6.665 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.193 -1.051 -5.061 1.00 0.00 H new ATOM 329 N GLN A 23 3.049 -0.898 -2.207 1.00 0.00 N ATOM 330 CA GLN A 23 3.866 -0.574 -1.044 1.00 0.00 C ATOM 331 C GLN A 23 3.417 -1.393 0.161 1.00 0.00 C ATOM 332 O GLN A 23 4.225 -1.765 1.012 1.00 0.00 O ATOM 333 CB GLN A 23 3.774 0.919 -0.725 1.00 0.00 C ATOM 334 CG GLN A 23 4.772 1.768 -1.496 1.00 0.00 C ATOM 335 CD GLN A 23 4.152 2.443 -2.704 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.618 2.274 -3.831 1.00 0.00 O ATOM 337 NE2 GLN A 23 3.096 3.214 -2.474 1.00 0.00 N ATOM 0 H GLN A 23 2.547 -0.105 -2.606 1.00 0.00 H new ATOM 0 HA GLN A 23 4.903 -0.820 -1.272 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.765 1.268 -0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.935 1.064 0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.186 2.527 -0.833 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.602 1.141 -1.821 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.743 3.326 -1.523 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.637 3.695 -3.248 1.00 0.00 H new ATOM 346 N LEU A 24 2.119 -1.678 0.217 1.00 0.00 N ATOM 347 CA LEU A 24 1.553 -2.462 1.305 1.00 0.00 C ATOM 348 C LEU A 24 2.167 -3.857 1.327 1.00 0.00 C ATOM 349 O LEU A 24 2.633 -4.327 2.366 1.00 0.00 O ATOM 350 CB LEU A 24 0.033 -2.559 1.152 1.00 0.00 C ATOM 351 CG LEU A 24 -0.741 -2.752 2.457 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.485 -1.592 3.410 1.00 0.00 C ATOM 353 CD2 LEU A 24 -2.229 -2.897 2.174 1.00 0.00 C ATOM 0 H LEU A 24 1.440 -1.376 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 24 1.781 -1.964 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.326 -1.652 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.197 -3.390 0.485 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.390 -3.667 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.045 -1.748 4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.580 -1.536 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.807 -0.661 2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.766 -3.034 3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.594 -1.999 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.395 -3.762 1.532 1.00 0.00 H new ATOM 365 N ARG A 25 2.173 -4.510 0.169 1.00 0.00 N ATOM 366 CA ARG A 25 2.740 -5.847 0.050 1.00 0.00 C ATOM 367 C ARG A 25 4.221 -5.828 0.410 1.00 0.00 C ATOM 368 O ARG A 25 4.725 -6.742 1.061 1.00 0.00 O ATOM 369 CB ARG A 25 2.552 -6.382 -1.370 1.00 0.00 C ATOM 370 CG ARG A 25 1.108 -6.716 -1.709 1.00 0.00 C ATOM 371 CD ARG A 25 0.548 -7.777 -0.775 1.00 0.00 C ATOM 372 NE ARG A 25 -0.321 -8.720 -1.477 1.00 0.00 N ATOM 373 CZ ARG A 25 -1.201 -9.511 -0.868 1.00 0.00 C ATOM 374 NH1 ARG A 25 -1.333 -9.476 0.452 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.953 -10.339 -1.581 1.00 0.00 N ATOM 0 H ARG A 25 1.792 -4.134 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 25 2.218 -6.506 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.921 -5.642 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.162 -7.276 -1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.500 -5.814 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.047 -7.067 -2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.370 -8.320 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.012 -7.295 0.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.249 -8.775 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.758 -8.840 1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.009 -10.085 0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.857 -10.369 -2.596 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.627 -10.945 -1.114 1.00 0.00 H new ATOM 389 N ARG A 26 4.912 -4.773 -0.012 1.00 0.00 N ATOM 390 CA ARG A 26 6.334 -4.629 0.274 1.00 0.00 C ATOM 391 C ARG A 26 6.563 -4.490 1.776 1.00 0.00 C ATOM 392 O ARG A 26 7.582 -4.935 2.304 1.00 0.00 O ATOM 393 CB ARG A 26 6.905 -3.413 -0.457 1.00 0.00 C ATOM 394 CG ARG A 26 7.419 -3.727 -1.853 1.00 0.00 C ATOM 395 CD ARG A 26 8.309 -2.614 -2.386 1.00 0.00 C ATOM 396 NE ARG A 26 9.703 -3.034 -2.499 1.00 0.00 N ATOM 397 CZ ARG A 26 10.727 -2.188 -2.593 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.517 -0.878 -2.587 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.964 -2.655 -2.693 1.00 0.00 N ATOM 0 H ARG A 26 4.510 -4.007 -0.552 1.00 0.00 H new ATOM 0 HA ARG A 26 6.848 -5.523 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.133 -2.646 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.719 -2.993 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.978 -4.663 -1.834 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.575 -3.874 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.946 -2.296 -3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.243 -1.750 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 26 9.904 -4.034 -2.506 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.567 -0.514 -2.510 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.305 -0.235 -2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.130 -3.661 -2.698 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.749 -2.008 -2.765 1.00 0.00 H new ATOM 413 N TYR A 27 5.603 -3.870 2.456 1.00 0.00 N ATOM 414 CA TYR A 27 5.690 -3.672 3.898 1.00 0.00 C ATOM 415 C TYR A 27 5.575 -5.003 4.635 1.00 0.00 C ATOM 416 O TYR A 27 6.429 -5.347 5.452 1.00 0.00 O ATOM 417 CB TYR A 27 4.589 -2.713 4.365 1.00 0.00 C ATOM 418 CG TYR A 27 4.483 -2.583 5.870 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.873 -3.574 6.629 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.991 -1.471 6.529 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.772 -3.460 8.003 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.895 -1.350 7.902 1.00 0.00 C ATOM 423 CZ TYR A 27 4.284 -2.347 8.634 1.00 0.00 C ATOM 424 OH TYR A 27 4.186 -2.229 10.001 1.00 0.00 O ATOM 0 H TYR A 27 4.755 -3.496 2.030 1.00 0.00 H new ATOM 0 HA TYR A 27 6.662 -3.236 4.127 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.774 -1.728 3.938 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.632 -3.056 3.972 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.471 -4.448 6.138 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.469 -0.688 5.959 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.294 -4.239 8.579 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.296 -0.479 8.400 1.00 0.00 H new ATOM 0 HH TYR A 27 4.597 -1.387 10.287 1.00 0.00 H new ATOM 434 N ILE A 28 4.513 -5.746 4.341 1.00 0.00 N ATOM 435 CA ILE A 28 4.286 -7.038 4.978 1.00 0.00 C ATOM 436 C ILE A 28 5.451 -7.989 4.716 1.00 0.00 C ATOM 437 O ILE A 28 5.900 -8.702 5.613 1.00 0.00 O ATOM 438 CB ILE A 28 2.959 -7.676 4.494 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.283 -8.427 5.643 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.182 -8.603 3.304 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.131 -7.668 6.264 1.00 0.00 C ATOM 0 H ILE A 28 3.797 -5.476 3.667 1.00 0.00 H new ATOM 0 HA ILE A 28 4.213 -6.865 6.052 1.00 0.00 H new ATOM 0 HB ILE A 28 2.302 -6.871 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.920 -9.387 5.275 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.024 -8.641 6.413 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.229 -9.031 2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.612 -8.037 2.478 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.864 -9.404 3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.699 -8.259 7.071 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.492 -6.720 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.371 -7.477 5.507 1.00 0.00 H new ATOM 453 N ASN A 29 5.933 -7.990 3.479 1.00 0.00 N ATOM 454 CA ASN A 29 7.046 -8.848 3.091 1.00 0.00 C ATOM 455 C ASN A 29 8.337 -8.405 3.775 1.00 0.00 C ATOM 456 O ASN A 29 9.190 -9.229 4.105 1.00 0.00 O ATOM 457 CB ASN A 29 7.225 -8.831 1.570 1.00 0.00 C ATOM 458 CG ASN A 29 6.935 -10.179 0.939 1.00 0.00 C ATOM 459 OD1 ASN A 29 6.324 -11.050 1.559 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.373 -10.358 -0.302 1.00 0.00 N ATOM 0 H ASN A 29 5.570 -7.405 2.726 1.00 0.00 H new ATOM 0 HA ASN A 29 6.818 -9.865 3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.563 -8.080 1.137 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.246 -8.533 1.330 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.207 -11.245 -0.778 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.875 -9.609 -0.779 1.00 0.00 H new ATOM 467 N MET A 30 8.471 -7.100 3.985 1.00 0.00 N ATOM 468 CA MET A 30 9.656 -6.547 4.631 1.00 0.00 C ATOM 469 C MET A 30 9.642 -6.835 6.129 1.00 0.00 C ATOM 470 O MET A 30 10.692 -7.017 6.746 1.00 0.00 O ATOM 471 CB MET A 30 9.737 -5.039 4.389 1.00 0.00 C ATOM 472 CG MET A 30 10.545 -4.663 3.156 1.00 0.00 C ATOM 473 SD MET A 30 12.087 -3.820 3.562 1.00 0.00 S ATOM 474 CE MET A 30 11.471 -2.226 4.099 1.00 0.00 C ATOM 0 H MET A 30 7.774 -6.405 3.717 1.00 0.00 H new ATOM 0 HA MET A 30 10.534 -7.024 4.196 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.727 -4.641 4.287 1.00 0.00 H new ATOM 0 HB3 MET A 30 10.181 -4.562 5.263 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.768 -5.564 2.585 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.943 -4.020 2.514 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.311 -1.566 4.316 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.860 -1.788 3.310 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.867 -2.353 4.998 1.00 0.00 H new ATOM 484 N LEU A 31 8.446 -6.873 6.707 1.00 0.00 N ATOM 485 CA LEU A 31 8.296 -7.139 8.133 1.00 0.00 C ATOM 486 C LEU A 31 7.806 -8.564 8.372 1.00 0.00 C ATOM 487 O LEU A 31 6.618 -8.834 8.100 1.00 0.00 O ATOM 488 CB LEU A 31 7.320 -6.141 8.759 1.00 0.00 C ATOM 489 CG LEU A 31 7.786 -4.684 8.747 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.777 -3.795 9.455 1.00 0.00 C ATOM 491 CD2 LEU A 31 9.157 -4.559 9.396 1.00 0.00 C ATOM 492 OXT LEU A 31 8.616 -9.398 8.830 1.00 0.00 O ATOM 0 H LEU A 31 7.568 -6.723 6.211 1.00 0.00 H new ATOM 0 HA LEU A 31 9.273 -7.026 8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.369 -6.206 8.231 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.133 -6.438 9.791 1.00 0.00 H new ATOM 0 HG LEU A 31 7.864 -4.355 7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.126 -2.762 9.436 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.814 -3.862 8.948 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.666 -4.122 10.489 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.474 -3.516 9.379 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.104 -4.906 10.428 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.877 -5.166 8.846 1.00 0.00 H new