USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 SER N :NH3+ -134:sc= 1 (180deg=-0.311) USER MOD Single : A 1 SER OG : rot -175:sc= 0.532 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.107 K(o=-0.11,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.444 USER MOD Single : A 22 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.71) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0282 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.0519 X(o=-0.052,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.009 0.137 -0.193 1.00 0.00 N ATOM 2 CA SER A 1 1.826 0.026 -1.396 1.00 0.00 C ATOM 3 C SER A 1 3.310 -0.001 -1.043 1.00 0.00 C ATOM 4 O SER A 1 3.767 0.739 -0.173 1.00 0.00 O ATOM 5 CB SER A 1 1.537 1.191 -2.344 1.00 0.00 C ATOM 6 OG SER A 1 0.163 1.239 -2.689 1.00 0.00 O ATOM 0 H1 SER A 1 0.227 -0.547 -0.240 1.00 0.00 H new ATOM 0 H2 SER A 1 1.594 -0.063 0.643 1.00 0.00 H new ATOM 0 H3 SER A 1 0.623 1.100 -0.123 1.00 0.00 H new ATOM 0 HA SER A 1 1.571 -0.910 -1.894 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.830 2.129 -1.872 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.139 1.087 -3.247 1.00 0.00 H new ATOM 0 HG SER A 1 0.018 1.941 -3.357 1.00 0.00 H new ATOM 12 N GLY A 2 4.059 -0.862 -1.726 1.00 0.00 N ATOM 13 CA GLY A 2 5.483 -0.971 -1.471 1.00 0.00 C ATOM 14 C GLY A 2 6.195 0.363 -1.577 1.00 0.00 C ATOM 15 O GLY A 2 5.577 1.340 -1.998 1.00 0.00 O ATOM 0 H GLY A 2 3.705 -1.486 -2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.640 -1.385 -0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.923 -1.672 -2.180 1.00 0.00 H new ATOM 19 N PRO A 3 7.488 0.385 -1.190 1.00 0.00 N ATOM 20 CA PRO A 3 8.193 1.642 -1.006 1.00 0.00 C ATOM 21 C PRO A 3 8.549 2.273 -2.354 1.00 0.00 C ATOM 22 O PRO A 3 8.942 3.435 -2.447 1.00 0.00 O ATOM 23 CB PRO A 3 9.415 1.290 -0.174 1.00 0.00 C ATOM 24 CG PRO A 3 9.603 -0.211 -0.328 1.00 0.00 C ATOM 25 CD PRO A 3 8.234 -0.766 -0.689 1.00 0.00 C ATOM 0 HA PRO A 3 7.587 2.394 -0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.294 1.832 -0.522 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.267 1.560 0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.333 -0.436 -1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.974 -0.655 0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.310 -1.548 -1.445 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.744 -1.208 0.179 1.00 0.00 H new ATOM 33 N ASN A 4 8.402 1.473 -3.405 1.00 0.00 N ATOM 34 CA ASN A 4 8.701 1.926 -4.759 1.00 0.00 C ATOM 35 C ASN A 4 7.425 2.331 -5.491 1.00 0.00 C ATOM 36 O ASN A 4 7.464 2.726 -6.656 1.00 0.00 O ATOM 37 CB ASN A 4 9.423 0.826 -5.540 1.00 0.00 C ATOM 38 CG ASN A 4 10.930 0.898 -5.379 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.629 1.462 -6.220 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.437 0.323 -4.294 1.00 0.00 N ATOM 0 H ASN A 4 8.078 0.508 -3.345 1.00 0.00 H new ATOM 0 HA ASN A 4 9.351 2.798 -4.688 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.070 -0.148 -5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.169 0.907 -6.597 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.444 0.338 -4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.819 -0.134 -3.623 1.00 0.00 H new ATOM 47 N GLY A 5 6.294 2.229 -4.799 1.00 0.00 N ATOM 48 CA GLY A 5 5.022 2.588 -5.399 1.00 0.00 C ATOM 49 C GLY A 5 4.375 1.426 -6.125 1.00 0.00 C ATOM 50 O GLY A 5 3.599 1.625 -7.059 1.00 0.00 O ATOM 0 H GLY A 5 6.236 1.904 -3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.347 2.949 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.173 3.411 -6.098 1.00 0.00 H new ATOM 54 N GLN A 6 4.697 0.209 -5.697 1.00 0.00 N ATOM 55 CA GLN A 6 4.142 -0.989 -6.315 1.00 0.00 C ATOM 56 C GLN A 6 2.639 -1.080 -6.075 1.00 0.00 C ATOM 57 O GLN A 6 2.171 -0.954 -4.943 1.00 0.00 O ATOM 58 CB GLN A 6 4.834 -2.238 -5.766 1.00 0.00 C ATOM 59 CG GLN A 6 6.327 -2.280 -6.048 1.00 0.00 C ATOM 60 CD GLN A 6 7.155 -1.776 -4.882 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.978 -0.647 -4.422 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.067 -2.611 -4.398 1.00 0.00 N ATOM 0 H GLN A 6 5.339 0.027 -4.925 1.00 0.00 H new ATOM 0 HA GLN A 6 4.316 -0.927 -7.389 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.675 -2.288 -4.689 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.366 -3.122 -6.199 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.620 -3.304 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.544 -1.677 -6.930 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.180 -3.537 -4.810 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.655 -2.326 -3.615 1.00 0.00 H new ATOM 71 N CYS A 7 1.886 -1.298 -7.148 1.00 0.00 N ATOM 72 CA CYS A 7 0.435 -1.404 -7.055 1.00 0.00 C ATOM 73 C CYS A 7 -0.045 -2.758 -7.572 1.00 0.00 C ATOM 74 O CYS A 7 0.545 -3.330 -8.487 1.00 0.00 O ATOM 75 CB CYS A 7 -0.232 -0.278 -7.848 1.00 0.00 C ATOM 76 SG CYS A 7 0.447 -0.044 -9.522 1.00 0.00 S ATOM 0 H CYS A 7 2.257 -1.405 -8.092 1.00 0.00 H new ATOM 0 HA CYS A 7 0.156 -1.315 -6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.299 -0.486 -7.926 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.129 0.654 -7.292 1.00 0.00 H new ATOM 81 N GLY A 8 -1.122 -3.264 -6.978 1.00 0.00 N ATOM 82 CA GLY A 8 -1.664 -4.545 -7.391 1.00 0.00 C ATOM 83 C GLY A 8 -1.802 -5.516 -6.236 1.00 0.00 C ATOM 84 O GLY A 8 -1.857 -5.076 -5.089 1.00 0.00 O ATOM 0 H GLY A 8 -1.628 -2.809 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.640 -4.392 -7.851 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.018 -4.981 -8.153 1.00 0.00 H new ATOM 88 N PRO A 9 -1.858 -6.827 -6.556 1.00 0.00 N ATOM 89 CA PRO A 9 -2.471 -7.791 -5.659 1.00 0.00 C ATOM 90 C PRO A 9 -1.558 -8.086 -4.466 1.00 0.00 C ATOM 91 O PRO A 9 -0.865 -9.101 -4.416 1.00 0.00 O ATOM 92 CB PRO A 9 -2.737 -9.015 -6.520 1.00 0.00 C ATOM 93 CG PRO A 9 -2.652 -8.547 -7.963 1.00 0.00 C ATOM 94 CD PRO A 9 -1.789 -7.296 -7.937 1.00 0.00 C ATOM 0 HA PRO A 9 -3.396 -7.424 -5.215 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.004 -9.797 -6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.719 -9.436 -6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.210 -9.315 -8.599 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.642 -8.332 -8.364 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.762 -7.517 -8.229 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.163 -6.543 -8.630 1.00 0.00 H new ATOM 102 N GLY A 10 -1.656 -7.226 -3.457 1.00 0.00 N ATOM 103 CA GLY A 10 -0.932 -7.449 -2.220 1.00 0.00 C ATOM 104 C GLY A 10 -0.259 -6.191 -1.707 1.00 0.00 C ATOM 105 O GLY A 10 0.226 -6.156 -0.576 1.00 0.00 O ATOM 0 H GLY A 10 -2.224 -6.379 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.620 -7.824 -1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.179 -8.222 -2.377 1.00 0.00 H new ATOM 109 N TRP A 11 -0.228 -5.157 -2.540 1.00 0.00 N ATOM 110 CA TRP A 11 0.392 -3.892 -2.164 1.00 0.00 C ATOM 111 C TRP A 11 -0.645 -2.776 -2.098 1.00 0.00 C ATOM 112 O TRP A 11 -0.536 -1.863 -1.280 1.00 0.00 O ATOM 113 CB TRP A 11 1.492 -3.524 -3.161 1.00 0.00 C ATOM 114 CG TRP A 11 2.408 -4.665 -3.484 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.270 -5.563 -4.504 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.600 -5.033 -2.782 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.305 -6.466 -4.479 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.135 -6.162 -3.432 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.270 -4.516 -1.670 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.306 -6.782 -3.004 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.431 -5.133 -1.246 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.940 -6.255 -1.912 1.00 0.00 C ATOM 0 H TRP A 11 -0.625 -5.170 -3.480 1.00 0.00 H new ATOM 0 HA TRP A 11 0.833 -4.012 -1.174 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.032 -3.165 -4.082 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.079 -2.700 -2.755 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.465 -5.563 -5.224 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.435 -7.237 -5.134 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.887 -3.650 -1.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.700 -7.648 -3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.955 -4.743 -0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.851 -6.713 -1.557 1.00 0.00 H new ATOM 133 N GLY A 12 -1.651 -2.856 -2.963 1.00 0.00 N ATOM 134 CA GLY A 12 -2.693 -1.847 -2.985 1.00 0.00 C ATOM 135 C GLY A 12 -2.641 -0.986 -4.231 1.00 0.00 C ATOM 136 O GLY A 12 -1.994 -1.344 -5.215 1.00 0.00 O ATOM 0 H GLY A 12 -1.763 -3.602 -3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.667 -2.333 -2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.598 -1.212 -2.104 1.00 0.00 H new ATOM 140 N GLY A 13 -3.326 0.153 -4.192 1.00 0.00 N ATOM 141 CA GLY A 13 -3.342 1.048 -5.334 1.00 0.00 C ATOM 142 C GLY A 13 -2.547 2.316 -5.089 1.00 0.00 C ATOM 143 O GLY A 13 -1.751 2.386 -4.152 1.00 0.00 O ATOM 0 H GLY A 13 -3.870 0.472 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.936 0.530 -6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.373 1.310 -5.572 1.00 0.00 H new ATOM 147 N CYS A 14 -2.761 3.319 -5.933 1.00 0.00 N ATOM 148 CA CYS A 14 -2.057 4.589 -5.806 1.00 0.00 C ATOM 149 C CYS A 14 -3.008 5.695 -5.357 1.00 0.00 C ATOM 150 O CYS A 14 -4.225 5.581 -5.506 1.00 0.00 O ATOM 151 CB CYS A 14 -1.406 4.971 -7.137 1.00 0.00 C ATOM 152 SG CYS A 14 -0.397 3.647 -7.877 1.00 0.00 S ATOM 0 H CYS A 14 -3.417 3.277 -6.713 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.281 4.471 -5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.186 5.256 -7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.779 5.849 -6.984 1.00 0.00 H new ATOM 157 N ARG A 15 -2.444 6.766 -4.808 1.00 0.00 N ATOM 158 CA ARG A 15 -3.241 7.893 -4.337 1.00 0.00 C ATOM 159 C ARG A 15 -2.425 9.182 -4.360 1.00 0.00 C ATOM 160 O ARG A 15 -1.276 9.195 -4.799 1.00 0.00 O ATOM 161 CB ARG A 15 -3.752 7.626 -2.920 1.00 0.00 C ATOM 162 CG ARG A 15 -4.938 6.675 -2.870 1.00 0.00 C ATOM 163 CD ARG A 15 -4.509 5.270 -2.478 1.00 0.00 C ATOM 164 NE ARG A 15 -5.598 4.517 -1.862 1.00 0.00 N ATOM 165 CZ ARG A 15 -6.078 4.777 -0.651 1.00 0.00 C ATOM 166 NH1 ARG A 15 -5.568 5.766 0.070 1.00 0.00 N ATOM 167 NH2 ARG A 15 -7.071 4.047 -0.159 1.00 0.00 N ATOM 0 H ARG A 15 -1.438 6.877 -4.678 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.093 8.010 -5.007 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.940 7.213 -2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.036 8.573 -2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.673 7.045 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.426 6.649 -3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.156 4.739 -3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.670 5.327 -1.784 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.013 3.749 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.805 6.330 -0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.939 5.963 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.466 3.286 -0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.439 4.247 0.771 1.00 0.00 H new ATOM 181 N GLY A 16 -3.030 10.267 -3.884 1.00 0.00 N ATOM 182 CA GLY A 16 -2.346 11.547 -3.860 1.00 0.00 C ATOM 183 C GLY A 16 -1.864 11.973 -5.233 1.00 0.00 C ATOM 184 O GLY A 16 -0.736 12.438 -5.386 1.00 0.00 O ATOM 0 H GLY A 16 -3.981 10.282 -3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.018 12.307 -3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.495 11.488 -3.182 1.00 0.00 H new ATOM 188 N GLY A 17 -2.723 11.812 -6.236 1.00 0.00 N ATOM 189 CA GLY A 17 -2.360 12.187 -7.590 1.00 0.00 C ATOM 190 C GLY A 17 -1.617 11.084 -8.317 1.00 0.00 C ATOM 191 O GLY A 17 -1.365 11.182 -9.519 1.00 0.00 O ATOM 0 H GLY A 17 -3.663 11.429 -6.135 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.261 12.442 -8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.739 13.082 -7.562 1.00 0.00 H new ATOM 195 N LEU A 18 -1.263 10.031 -7.589 1.00 0.00 N ATOM 196 CA LEU A 18 -0.542 8.904 -8.171 1.00 0.00 C ATOM 197 C LEU A 18 -1.508 7.914 -8.815 1.00 0.00 C ATOM 198 O LEU A 18 -2.685 7.857 -8.457 1.00 0.00 O ATOM 199 CB LEU A 18 0.292 8.198 -7.101 1.00 0.00 C ATOM 200 CG LEU A 18 1.287 9.075 -6.339 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.142 8.228 -5.410 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.161 9.856 -7.308 1.00 0.00 C ATOM 0 H LEU A 18 -1.464 9.934 -6.594 1.00 0.00 H new ATOM 0 HA LEU A 18 0.123 9.290 -8.944 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.388 7.744 -6.380 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.843 7.386 -7.575 1.00 0.00 H new ATOM 0 HG LEU A 18 0.725 9.787 -5.734 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.844 8.869 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.501 7.715 -4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.695 7.492 -5.994 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.863 10.474 -6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.714 9.161 -7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.534 10.493 -7.931 1.00 0.00 H new ATOM 214 N CYS A 19 -1.002 7.134 -9.764 1.00 0.00 N ATOM 215 CA CYS A 19 -1.818 6.145 -10.457 1.00 0.00 C ATOM 216 C CYS A 19 -0.984 4.926 -10.844 1.00 0.00 C ATOM 217 O CYS A 19 0.226 5.028 -11.050 1.00 0.00 O ATOM 218 CB CYS A 19 -2.452 6.760 -11.706 1.00 0.00 C ATOM 219 SG CYS A 19 -3.788 7.946 -11.354 1.00 0.00 S ATOM 0 H CYS A 19 -0.030 7.168 -10.071 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.608 5.823 -9.778 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.677 7.263 -12.284 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.847 5.960 -12.332 1.00 0.00 H new ATOM 224 N CYS A 20 -1.639 3.774 -10.940 1.00 0.00 N ATOM 225 CA CYS A 20 -0.960 2.536 -11.301 1.00 0.00 C ATOM 226 C CYS A 20 -0.518 2.564 -12.761 1.00 0.00 C ATOM 227 O CYS A 20 -1.346 2.603 -13.670 1.00 0.00 O ATOM 228 CB CYS A 20 -1.878 1.336 -11.057 1.00 0.00 C ATOM 229 SG CYS A 20 -0.998 -0.246 -10.862 1.00 0.00 S ATOM 0 H CYS A 20 -2.640 3.672 -10.773 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.074 2.440 -10.673 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.471 1.522 -10.162 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.576 1.251 -11.890 1.00 0.00 H new ATOM 234 N SER A 21 0.794 2.542 -12.977 1.00 0.00 N ATOM 235 CA SER A 21 1.347 2.568 -14.326 1.00 0.00 C ATOM 236 C SER A 21 1.299 1.181 -14.960 1.00 0.00 C ATOM 237 O SER A 21 0.931 0.203 -14.310 1.00 0.00 O ATOM 238 CB SER A 21 2.788 3.080 -14.299 1.00 0.00 C ATOM 239 OG SER A 21 3.683 2.062 -13.885 1.00 0.00 O ATOM 0 H SER A 21 1.493 2.506 -12.235 1.00 0.00 H new ATOM 0 HA SER A 21 0.740 3.244 -14.928 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.070 3.435 -15.290 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.862 3.931 -13.622 1.00 0.00 H new ATOM 0 HG SER A 21 4.598 2.414 -13.877 1.00 0.00 H new ATOM 245 N GLN A 22 1.674 1.106 -16.232 1.00 0.00 N ATOM 246 CA GLN A 22 1.674 -0.161 -16.955 1.00 0.00 C ATOM 247 C GLN A 22 2.747 -1.098 -16.410 1.00 0.00 C ATOM 248 O GLN A 22 2.777 -2.283 -16.744 1.00 0.00 O ATOM 249 CB GLN A 22 1.900 0.080 -18.448 1.00 0.00 C ATOM 250 CG GLN A 22 1.302 -1.000 -19.336 1.00 0.00 C ATOM 251 CD GLN A 22 2.294 -2.095 -19.672 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.444 -1.822 -20.020 1.00 0.00 O ATOM 253 NE2 GLN A 22 1.855 -3.344 -19.570 1.00 0.00 N ATOM 0 H GLN A 22 1.982 1.907 -16.784 1.00 0.00 H new ATOM 0 HA GLN A 22 0.701 -0.632 -16.814 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.469 1.043 -18.721 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.971 0.144 -18.639 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.438 -1.439 -18.836 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.940 -0.547 -20.259 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.895 -3.525 -19.278 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.478 -4.123 -19.784 1.00 0.00 H new ATOM 262 N TYR A 23 3.626 -0.560 -15.572 1.00 0.00 N ATOM 263 CA TYR A 23 4.702 -1.348 -14.984 1.00 0.00 C ATOM 264 C TYR A 23 4.425 -1.635 -13.512 1.00 0.00 C ATOM 265 O TYR A 23 5.298 -2.107 -12.784 1.00 0.00 O ATOM 266 CB TYR A 23 6.037 -0.615 -15.130 1.00 0.00 C ATOM 267 CG TYR A 23 6.499 -0.476 -16.563 1.00 0.00 C ATOM 268 CD1 TYR A 23 5.999 0.531 -17.380 1.00 0.00 C ATOM 269 CD2 TYR A 23 7.433 -1.353 -17.100 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.418 0.660 -18.690 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.858 -1.229 -18.409 1.00 0.00 C ATOM 272 CZ TYR A 23 7.348 -0.222 -19.200 1.00 0.00 C ATOM 273 OH TYR A 23 7.767 -0.096 -20.504 1.00 0.00 O ATOM 0 H TYR A 23 3.614 0.419 -15.285 1.00 0.00 H new ATOM 0 HA TYR A 23 4.756 -2.298 -15.517 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.947 0.377 -14.688 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.799 -1.149 -14.562 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.271 1.224 -16.984 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.834 -2.145 -16.484 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.019 1.448 -19.312 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.586 -1.918 -18.810 1.00 0.00 H new ATOM 0 HH TYR A 23 8.424 -0.795 -20.705 1.00 0.00 H new ATOM 283 N GLY A 24 3.201 -1.347 -13.079 1.00 0.00 N ATOM 284 CA GLY A 24 2.829 -1.581 -11.696 1.00 0.00 C ATOM 285 C GLY A 24 3.459 -0.580 -10.749 1.00 0.00 C ATOM 286 O GLY A 24 3.487 -0.794 -9.537 1.00 0.00 O ATOM 0 H GLY A 24 2.461 -0.956 -13.662 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.744 -1.533 -11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.130 -2.588 -11.408 1.00 0.00 H new ATOM 290 N TYR A 25 3.968 0.516 -11.301 1.00 0.00 N ATOM 291 CA TYR A 25 4.605 1.552 -10.497 1.00 0.00 C ATOM 292 C TYR A 25 3.733 2.803 -10.431 1.00 0.00 C ATOM 293 O TYR A 25 3.250 3.292 -11.453 1.00 0.00 O ATOM 294 CB TYR A 25 5.977 1.903 -11.074 1.00 0.00 C ATOM 295 CG TYR A 25 6.935 0.733 -11.113 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.070 -0.117 -10.022 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.704 0.478 -12.242 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.944 -1.186 -10.054 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.579 -0.590 -12.283 1.00 0.00 C ATOM 300 CZ TYR A 25 8.696 -1.419 -11.186 1.00 0.00 C ATOM 301 OH TYR A 25 9.567 -2.483 -11.222 1.00 0.00 O ATOM 0 H TYR A 25 3.952 0.710 -12.302 1.00 0.00 H new ATOM 0 HA TYR A 25 4.732 1.165 -9.486 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.848 2.290 -12.085 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.418 2.703 -10.480 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.482 0.061 -9.134 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.616 1.126 -13.102 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.038 -1.836 -9.197 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.168 -0.775 -13.169 1.00 0.00 H new ATOM 0 HH TYR A 25 10.019 -2.507 -12.091 1.00 0.00 H new ATOM 311 N CYS A 26 3.537 3.316 -9.221 1.00 0.00 N ATOM 312 CA CYS A 26 2.725 4.509 -9.019 1.00 0.00 C ATOM 313 C CYS A 26 3.393 5.733 -9.638 1.00 0.00 C ATOM 314 O CYS A 26 4.593 5.949 -9.474 1.00 0.00 O ATOM 315 CB CYS A 26 2.490 4.744 -7.525 1.00 0.00 C ATOM 316 SG CYS A 26 1.250 3.634 -6.784 1.00 0.00 S ATOM 0 H CYS A 26 3.930 2.924 -8.365 1.00 0.00 H new ATOM 0 HA CYS A 26 1.765 4.353 -9.511 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.435 4.621 -6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.173 5.776 -7.376 1.00 0.00 H new ATOM 321 N GLY A 27 2.606 6.533 -10.352 1.00 0.00 N ATOM 322 CA GLY A 27 3.138 7.725 -10.985 1.00 0.00 C ATOM 323 C GLY A 27 2.057 8.729 -11.333 1.00 0.00 C ATOM 324 O GLY A 27 0.870 8.400 -11.328 1.00 0.00 O ATOM 0 H GLY A 27 1.609 6.376 -10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.863 8.193 -10.319 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.673 7.443 -11.892 1.00 0.00 H new ATOM 328 N SER A 28 2.466 9.956 -11.636 1.00 0.00 N ATOM 329 CA SER A 28 1.522 11.013 -11.982 1.00 0.00 C ATOM 330 C SER A 28 1.504 11.251 -13.489 1.00 0.00 C ATOM 331 O SER A 28 2.337 10.722 -14.223 1.00 0.00 O ATOM 332 CB SER A 28 1.885 12.309 -11.254 1.00 0.00 C ATOM 333 OG SER A 28 3.280 12.387 -11.016 1.00 0.00 O ATOM 0 H SER A 28 3.445 10.244 -11.649 1.00 0.00 H new ATOM 0 HA SER A 28 0.527 10.696 -11.669 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.566 13.165 -11.848 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.348 12.360 -10.307 1.00 0.00 H new ATOM 0 HG SER A 28 3.486 13.225 -10.551 1.00 0.00 H new ATOM 339 N GLY A 29 0.545 12.054 -13.943 1.00 0.00 N ATOM 340 CA GLY A 29 0.435 12.349 -15.360 1.00 0.00 C ATOM 341 C GLY A 29 -0.665 11.553 -16.034 1.00 0.00 C ATOM 342 O GLY A 29 -1.153 10.589 -15.446 1.00 0.00 O ATOM 0 H GLY A 29 -0.156 12.505 -13.355 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.242 13.414 -15.492 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.386 12.134 -15.848 1.00 0.00 H new ATOM 346 N PRO A 30 -1.044 11.973 -17.270 1.00 0.00 N ATOM 347 CA PRO A 30 -2.091 11.285 -18.007 1.00 0.00 C ATOM 348 C PRO A 30 -1.580 9.960 -18.576 1.00 0.00 C ATOM 349 O PRO A 30 -2.344 9.061 -18.928 1.00 0.00 O ATOM 350 CB PRO A 30 -2.525 12.266 -19.084 1.00 0.00 C ATOM 351 CG PRO A 30 -1.396 13.277 -19.206 1.00 0.00 C ATOM 352 CD PRO A 30 -0.489 13.111 -17.998 1.00 0.00 C ATOM 0 HA PRO A 30 -2.936 11.007 -17.377 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.696 11.755 -20.032 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.460 12.756 -18.812 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.837 13.116 -20.128 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.794 14.291 -19.248 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.542 12.923 -18.300 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.482 14.010 -17.382 1.00 0.00 H new ATOM 360 N LYS A 31 -0.258 9.857 -18.659 1.00 0.00 N ATOM 361 CA LYS A 31 0.386 8.656 -19.179 1.00 0.00 C ATOM 362 C LYS A 31 0.425 7.559 -18.121 1.00 0.00 C ATOM 363 O LYS A 31 0.805 6.422 -18.405 1.00 0.00 O ATOM 364 CB LYS A 31 1.806 8.977 -19.650 1.00 0.00 C ATOM 365 CG LYS A 31 2.370 7.955 -20.622 1.00 0.00 C ATOM 366 CD LYS A 31 2.699 8.586 -21.965 1.00 0.00 C ATOM 367 CE LYS A 31 3.906 9.507 -21.868 1.00 0.00 C ATOM 368 NZ LYS A 31 3.684 10.790 -22.589 1.00 0.00 N ATOM 0 H LYS A 31 0.389 10.591 -18.373 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.198 8.298 -20.027 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.809 9.958 -20.125 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.462 9.041 -18.782 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.269 7.507 -20.199 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.649 7.150 -20.764 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.895 7.803 -22.698 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.838 9.150 -22.324 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.123 9.712 -20.820 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.780 9.005 -22.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.529 11.389 -22.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.502 10.596 -23.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.865 11.282 -22.178 1.00 0.00 H new ATOM 382 N TYR A 32 0.031 7.905 -16.901 1.00 0.00 N ATOM 383 CA TYR A 32 0.022 6.949 -15.800 1.00 0.00 C ATOM 384 C TYR A 32 -1.388 6.771 -15.244 1.00 0.00 C ATOM 385 O TYR A 32 -1.752 5.692 -14.777 1.00 0.00 O ATOM 386 CB TYR A 32 0.966 7.411 -14.688 1.00 0.00 C ATOM 387 CG TYR A 32 2.429 7.216 -15.017 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.006 7.853 -16.109 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.234 6.395 -14.237 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.342 7.678 -16.414 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.571 6.216 -14.533 1.00 0.00 C ATOM 392 CZ TYR A 32 5.121 6.859 -15.622 1.00 0.00 C ATOM 393 OH TYR A 32 6.452 6.681 -15.922 1.00 0.00 O ATOM 0 H TYR A 32 -0.287 8.841 -16.649 1.00 0.00 H new ATOM 0 HA TYR A 32 0.366 5.988 -16.184 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.785 8.466 -14.485 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.732 6.866 -13.774 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.400 8.496 -16.730 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.807 5.888 -13.384 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.774 8.179 -17.267 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.183 5.576 -13.915 1.00 0.00 H new ATOM 0 HH TYR A 32 6.857 6.076 -15.266 1.00 0.00 H new ATOM 403 N CYS A 33 -2.177 7.839 -15.298 1.00 0.00 N ATOM 404 CA CYS A 33 -3.547 7.803 -14.801 1.00 0.00 C ATOM 405 C CYS A 33 -4.515 7.380 -15.903 1.00 0.00 C ATOM 406 O CYS A 33 -5.577 6.822 -15.630 1.00 0.00 O ATOM 407 CB CYS A 33 -3.949 9.174 -14.254 1.00 0.00 C ATOM 408 SG CYS A 33 -3.417 9.474 -12.538 1.00 0.00 S ATOM 0 H CYS A 33 -1.891 8.740 -15.681 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.596 7.069 -13.997 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.526 9.947 -14.895 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.033 9.272 -14.310 1.00 0.00 H new ATOM 413 N ALA A 34 -4.138 7.650 -17.149 1.00 0.00 N ATOM 414 CA ALA A 34 -4.971 7.295 -18.292 1.00 0.00 C ATOM 415 C ALA A 34 -4.118 6.991 -19.519 1.00 0.00 C ATOM 416 O ALA A 34 -4.033 7.799 -20.444 1.00 0.00 O ATOM 417 CB ALA A 34 -5.955 8.415 -18.595 1.00 0.00 C ATOM 0 H ALA A 34 -3.262 8.113 -17.392 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.530 6.394 -18.038 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.571 8.137 -19.450 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.594 8.583 -17.728 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.407 9.329 -18.824 1.00 0.00 H new ATOM 423 N HIS A 35 -3.487 5.821 -19.520 1.00 0.00 N ATOM 424 CA HIS A 35 -2.640 5.410 -20.634 1.00 0.00 C ATOM 425 C HIS A 35 -1.616 6.492 -20.966 1.00 0.00 C ATOM 426 O HIS A 35 -1.646 7.076 -22.050 1.00 0.00 O ATOM 427 CB HIS A 35 -3.493 5.104 -21.865 1.00 0.00 C ATOM 428 CG HIS A 35 -2.770 4.316 -22.914 1.00 0.00 C ATOM 429 ND1 HIS A 35 -1.930 3.263 -22.619 1.00 0.00 N ATOM 430 CD2 HIS A 35 -2.767 4.431 -24.263 1.00 0.00 C ATOM 431 CE1 HIS A 35 -1.440 2.766 -23.740 1.00 0.00 C ATOM 432 NE2 HIS A 35 -1.933 3.456 -24.752 1.00 0.00 N ATOM 0 H HIS A 35 -3.546 5.141 -18.762 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.106 4.507 -20.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.380 4.552 -21.554 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.838 6.042 -22.300 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.318 5.155 -24.846 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.753 1.936 -23.816 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.728 3.291 -25.737 1.00 0.00 H new TER 441 HIS A 35