USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 173 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 18 SER OG : rot -155:sc= 1.14 USER MOD Set 1.2: A 23 THR OG1 : rot -105:sc= 1.12 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.13 K(o=1.1,f=-0.11) USER MOD Single : A 12 THR OG1 : rot 76:sc= 1.23 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0149 K(o=-0.015,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 0.900 -0.353 -3.947 1.00 0.00 N ATOM 19 CA GLU A 3 0.209 -0.977 -2.830 1.00 0.00 C ATOM 20 C GLU A 3 -1.063 -0.239 -2.472 1.00 0.00 C ATOM 21 O GLU A 3 -1.037 0.937 -2.094 1.00 0.00 O ATOM 22 CB GLU A 3 1.103 -1.027 -1.601 1.00 0.00 C ATOM 23 CG GLU A 3 2.170 -2.087 -1.665 1.00 0.00 C ATOM 24 CD GLU A 3 1.634 -3.467 -1.350 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.846 -4.006 -2.151 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.986 -4.006 -0.279 1.00 0.00 O ATOM 0 HA GLU A 3 -0.046 -1.988 -3.147 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.578 -0.055 -1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.484 -1.201 -0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.614 -2.092 -2.660 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.966 -1.840 -0.962 1.00 0.00 H new ATOM 33 N THR A 4 -2.169 -0.948 -2.542 1.00 0.00 N ATOM 34 CA THR A 4 -3.440 -0.382 -2.178 1.00 0.00 C ATOM 35 C THR A 4 -3.983 -1.098 -0.961 1.00 0.00 C ATOM 36 O THR A 4 -3.740 -2.286 -0.767 1.00 0.00 O ATOM 37 CB THR A 4 -4.471 -0.443 -3.313 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.531 -1.765 -3.862 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.137 0.558 -4.409 1.00 0.00 C ATOM 0 H THR A 4 -2.209 -1.920 -2.849 1.00 0.00 H new ATOM 0 HA THR A 4 -3.269 0.672 -1.959 1.00 0.00 H new ATOM 0 HB THR A 4 -5.444 -0.185 -2.896 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.194 -1.790 -4.584 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.884 0.493 -5.201 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.135 1.566 -3.993 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.153 0.333 -4.820 1.00 0.00 H new ATOM 47 N CYS A 5 -4.709 -0.375 -0.143 1.00 0.00 N ATOM 48 CA CYS A 5 -5.273 -0.953 1.064 1.00 0.00 C ATOM 49 C CYS A 5 -6.786 -0.897 1.010 1.00 0.00 C ATOM 50 O CYS A 5 -7.448 -0.632 2.007 1.00 0.00 O ATOM 51 CB CYS A 5 -4.749 -0.228 2.310 1.00 0.00 C ATOM 52 SG CYS A 5 -5.067 -1.115 3.872 1.00 0.00 S ATOM 0 H CYS A 5 -4.926 0.611 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.964 -1.996 1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.675 -0.074 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.209 0.759 2.364 1.00 0.00 H new ATOM 57 N VAL A 6 -7.331 -1.161 -0.168 1.00 0.00 N ATOM 58 CA VAL A 6 -8.776 -1.149 -0.360 1.00 0.00 C ATOM 59 C VAL A 6 -9.423 -2.246 0.479 1.00 0.00 C ATOM 60 O VAL A 6 -10.471 -2.041 1.090 1.00 0.00 O ATOM 61 CB VAL A 6 -9.156 -1.338 -1.844 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.655 -1.176 -2.047 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.386 -0.363 -2.723 1.00 0.00 C ATOM 0 H VAL A 6 -6.796 -1.386 -1.006 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.144 -0.174 -0.039 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.884 -2.352 -2.136 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.896 -1.314 -3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.185 -1.920 -1.453 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.959 -0.177 -1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.668 -0.512 -3.765 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.622 0.659 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.316 -0.536 -2.608 1.00 0.00 H new ATOM 73 N GLY A 7 -8.775 -3.404 0.509 1.00 0.00 N ATOM 74 CA GLY A 7 -9.274 -4.527 1.280 1.00 0.00 C ATOM 75 C GLY A 7 -8.721 -4.557 2.688 1.00 0.00 C ATOM 76 O GLY A 7 -8.848 -5.554 3.396 1.00 0.00 O ATOM 0 H GLY A 7 -7.905 -3.586 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.362 -4.479 1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.015 -5.456 0.772 1.00 0.00 H new ATOM 80 N GLY A 8 -8.105 -3.458 3.079 1.00 0.00 N ATOM 81 CA GLY A 8 -7.523 -3.343 4.407 1.00 0.00 C ATOM 82 C GLY A 8 -6.361 -4.287 4.621 1.00 0.00 C ATOM 83 O GLY A 8 -6.117 -4.750 5.734 1.00 0.00 O ATOM 0 H GLY A 8 -7.993 -2.629 2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.186 -2.318 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.291 -3.544 5.154 1.00 0.00 H new ATOM 87 N THR A 9 -5.651 -4.568 3.548 1.00 0.00 N ATOM 88 CA THR A 9 -4.504 -5.464 3.586 1.00 0.00 C ATOM 89 C THR A 9 -3.483 -5.090 2.515 1.00 0.00 C ATOM 90 O THR A 9 -3.848 -4.596 1.448 1.00 0.00 O ATOM 91 CB THR A 9 -4.939 -6.929 3.385 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.161 -6.978 2.632 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.127 -7.639 4.718 1.00 0.00 C ATOM 0 H THR A 9 -5.849 -4.184 2.624 1.00 0.00 H new ATOM 0 HA THR A 9 -4.045 -5.361 4.569 1.00 0.00 H new ATOM 0 HB THR A 9 -4.150 -7.442 2.835 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.431 -7.912 2.507 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.434 -8.670 4.541 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.188 -7.630 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.895 -7.127 5.298 1.00 0.00 H new ATOM 101 N CYS A 10 -2.210 -5.331 2.806 1.00 0.00 N ATOM 102 CA CYS A 10 -1.131 -5.032 1.870 1.00 0.00 C ATOM 103 C CYS A 10 -0.295 -6.275 1.624 1.00 0.00 C ATOM 104 O CYS A 10 -0.404 -7.266 2.350 1.00 0.00 O ATOM 105 CB CYS A 10 -0.218 -3.925 2.398 1.00 0.00 C ATOM 106 SG CYS A 10 -1.090 -2.448 3.012 1.00 0.00 S ATOM 0 H CYS A 10 -1.898 -5.735 3.689 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.591 -4.694 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.394 -4.331 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.463 -3.624 1.602 1.00 0.00 H new ATOM 111 N ASN A 11 0.549 -6.198 0.616 1.00 0.00 N ATOM 112 CA ASN A 11 1.441 -7.292 0.263 1.00 0.00 C ATOM 113 C ASN A 11 2.751 -7.131 1.015 1.00 0.00 C ATOM 114 O ASN A 11 3.400 -8.107 1.393 1.00 0.00 O ATOM 115 CB ASN A 11 1.705 -7.297 -1.246 1.00 0.00 C ATOM 116 CG ASN A 11 0.449 -7.535 -2.061 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.071 -8.649 -2.115 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.060 -6.484 -2.687 1.00 0.00 N ATOM 0 H ASN A 11 0.639 -5.378 0.017 1.00 0.00 H new ATOM 0 HA ASN A 11 0.974 -8.238 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.146 -6.343 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.436 -8.071 -1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.913 -6.582 -3.238 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.401 -5.577 -2.618 1.00 0.00 H new ATOM 125 N THR A 12 3.127 -5.877 1.218 1.00 0.00 N ATOM 126 CA THR A 12 4.354 -5.535 1.914 1.00 0.00 C ATOM 127 C THR A 12 4.268 -5.912 3.392 1.00 0.00 C ATOM 128 O THR A 12 3.356 -5.485 4.102 1.00 0.00 O ATOM 129 CB THR A 12 4.646 -4.026 1.789 1.00 0.00 C ATOM 130 OG1 THR A 12 4.538 -3.619 0.419 1.00 0.00 O ATOM 131 CG2 THR A 12 6.037 -3.691 2.306 1.00 0.00 C ATOM 0 H THR A 12 2.589 -5.069 0.904 1.00 0.00 H new ATOM 0 HA THR A 12 5.164 -6.099 1.451 1.00 0.00 H new ATOM 0 HB THR A 12 3.913 -3.491 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.592 -3.560 0.169 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.215 -2.620 2.205 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.113 -3.974 3.356 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.782 -4.238 1.728 1.00 0.00 H new ATOM 139 N PRO A 13 5.221 -6.722 3.876 1.00 0.00 N ATOM 140 CA PRO A 13 5.251 -7.151 5.271 1.00 0.00 C ATOM 141 C PRO A 13 5.480 -5.982 6.219 1.00 0.00 C ATOM 142 O PRO A 13 6.408 -5.186 6.039 1.00 0.00 O ATOM 143 CB PRO A 13 6.427 -8.130 5.344 1.00 0.00 C ATOM 144 CG PRO A 13 6.765 -8.459 3.931 1.00 0.00 C ATOM 145 CD PRO A 13 6.335 -7.282 3.103 1.00 0.00 C ATOM 0 HA PRO A 13 4.303 -7.597 5.572 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.278 -7.682 5.856 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.156 -9.027 5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.834 -8.641 3.820 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.252 -9.366 3.611 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.142 -6.560 2.978 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.021 -7.585 2.104 1.00 0.00 H new ATOM 153 N GLY A 14 4.628 -5.890 7.224 1.00 0.00 N ATOM 154 CA GLY A 14 4.725 -4.823 8.201 1.00 0.00 C ATOM 155 C GLY A 14 4.393 -3.465 7.612 1.00 0.00 C ATOM 156 O GLY A 14 5.012 -2.461 7.963 1.00 0.00 O ATOM 0 H GLY A 14 3.861 -6.543 7.384 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.049 -5.031 9.030 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.735 -4.801 8.611 1.00 0.00 H new ATOM 160 N ALA A 15 3.417 -3.435 6.715 1.00 0.00 N ATOM 161 CA ALA A 15 3.000 -2.194 6.083 1.00 0.00 C ATOM 162 C ALA A 15 1.783 -1.609 6.785 1.00 0.00 C ATOM 163 O ALA A 15 0.902 -2.340 7.239 1.00 0.00 O ATOM 164 CB ALA A 15 2.704 -2.416 4.608 1.00 0.00 C ATOM 0 H ALA A 15 2.899 -4.259 6.409 1.00 0.00 H new ATOM 0 HA ALA A 15 3.820 -1.481 6.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.394 -1.475 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.601 -2.782 4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.905 -3.150 4.504 1.00 0.00 H new ATOM 170 N THR A 16 1.737 -0.292 6.858 1.00 0.00 N ATOM 171 CA THR A 16 0.632 0.412 7.477 1.00 0.00 C ATOM 172 C THR A 16 -0.446 0.693 6.436 1.00 0.00 C ATOM 173 O THR A 16 -0.152 0.836 5.247 1.00 0.00 O ATOM 174 CB THR A 16 1.102 1.737 8.096 1.00 0.00 C ATOM 175 OG1 THR A 16 2.435 1.584 8.605 1.00 0.00 O ATOM 176 CG2 THR A 16 0.177 2.174 9.223 1.00 0.00 C ATOM 0 H THR A 16 2.466 0.319 6.489 1.00 0.00 H new ATOM 0 HA THR A 16 0.227 -0.217 8.270 1.00 0.00 H new ATOM 0 HB THR A 16 1.085 2.502 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.734 2.430 8.998 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.534 3.115 9.643 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.832 2.310 8.834 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.166 1.411 10.001 1.00 0.00 H new ATOM 184 N CYS A 17 -1.686 0.759 6.876 1.00 0.00 N ATOM 185 CA CYS A 17 -2.791 1.010 5.970 1.00 0.00 C ATOM 186 C CYS A 17 -3.128 2.494 5.905 1.00 0.00 C ATOM 187 O CYS A 17 -3.204 3.177 6.928 1.00 0.00 O ATOM 188 CB CYS A 17 -4.025 0.212 6.391 1.00 0.00 C ATOM 189 SG CYS A 17 -5.427 0.348 5.232 1.00 0.00 S ATOM 0 H CYS A 17 -1.955 0.643 7.853 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.482 0.686 4.976 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.750 -0.838 6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.346 0.552 7.376 1.00 0.00 H new ATOM 194 N SER A 18 -3.335 2.978 4.695 1.00 0.00 N ATOM 195 CA SER A 18 -3.678 4.364 4.446 1.00 0.00 C ATOM 196 C SER A 18 -4.695 4.408 3.324 1.00 0.00 C ATOM 197 O SER A 18 -4.420 4.934 2.252 1.00 0.00 O ATOM 198 CB SER A 18 -2.425 5.161 4.083 1.00 0.00 C ATOM 199 OG SER A 18 -1.496 5.145 5.155 1.00 0.00 O ATOM 0 H SER A 18 -3.269 2.413 3.848 1.00 0.00 H new ATOM 0 HA SER A 18 -4.106 4.815 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.965 4.739 3.189 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.697 6.189 3.846 1.00 0.00 H new ATOM 0 HG SER A 18 -0.917 5.933 5.098 1.00 0.00 H new ATOM 205 N TRP A 19 -5.849 3.786 3.590 1.00 0.00 N ATOM 206 CA TRP A 19 -6.945 3.663 2.630 1.00 0.00 C ATOM 207 C TRP A 19 -7.036 4.867 1.694 1.00 0.00 C ATOM 208 O TRP A 19 -7.079 6.014 2.137 1.00 0.00 O ATOM 209 CB TRP A 19 -8.278 3.485 3.363 1.00 0.00 C ATOM 210 CG TRP A 19 -9.283 2.704 2.571 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.479 1.355 2.608 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.210 3.215 1.605 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.469 0.995 1.729 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.936 2.119 1.103 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.497 4.493 1.120 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.929 2.262 0.139 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.484 4.635 0.164 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.190 3.526 -0.318 1.00 0.00 C ATOM 0 H TRP A 19 -6.048 3.349 4.490 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.735 2.783 2.022 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.100 2.980 4.312 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.691 4.466 3.597 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.933 0.669 3.239 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.803 0.045 1.568 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.957 5.354 1.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.474 1.408 -0.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.715 5.618 -0.218 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.956 3.671 -1.065 1.00 0.00 H new ATOM 229 N PRO A 20 -7.050 4.610 0.377 1.00 0.00 N ATOM 230 CA PRO A 20 -7.002 3.264 -0.183 1.00 0.00 C ATOM 231 C PRO A 20 -5.604 2.813 -0.611 1.00 0.00 C ATOM 232 O PRO A 20 -5.464 2.053 -1.568 1.00 0.00 O ATOM 233 CB PRO A 20 -7.888 3.428 -1.403 1.00 0.00 C ATOM 234 CG PRO A 20 -7.621 4.822 -1.884 1.00 0.00 C ATOM 235 CD PRO A 20 -7.137 5.617 -0.689 1.00 0.00 C ATOM 0 HA PRO A 20 -7.307 2.506 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.646 2.692 -2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.939 3.291 -1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.871 4.820 -2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.525 5.266 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.171 6.083 -0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.831 6.417 -0.431 1.00 0.00 H new ATOM 243 N VAL A 21 -4.574 3.261 0.088 1.00 0.00 N ATOM 244 CA VAL A 21 -3.200 2.878 -0.258 1.00 0.00 C ATOM 245 C VAL A 21 -2.421 2.382 0.951 1.00 0.00 C ATOM 246 O VAL A 21 -2.879 2.489 2.081 1.00 0.00 O ATOM 247 CB VAL A 21 -2.411 4.036 -0.908 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.890 4.284 -2.330 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.513 5.308 -0.080 1.00 0.00 C ATOM 0 H VAL A 21 -4.653 3.884 0.892 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.303 2.068 -0.980 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.362 3.743 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.320 5.104 -2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.745 3.382 -2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.948 4.544 -2.317 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.947 6.104 -0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.558 5.605 0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.107 5.128 0.915 1.00 0.00 H new ATOM 259 N CYS A 22 -1.245 1.822 0.709 1.00 0.00 N ATOM 260 CA CYS A 22 -0.417 1.314 1.791 1.00 0.00 C ATOM 261 C CYS A 22 0.777 2.227 2.040 1.00 0.00 C ATOM 262 O CYS A 22 1.292 2.853 1.115 1.00 0.00 O ATOM 263 CB CYS A 22 0.059 -0.088 1.458 1.00 0.00 C ATOM 264 SG CYS A 22 -1.293 -1.305 1.347 1.00 0.00 S ATOM 0 H CYS A 22 -0.845 1.708 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.017 1.286 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.596 -0.066 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.769 -0.413 2.219 1.00 0.00 H new ATOM 269 N THR A 23 1.213 2.296 3.288 1.00 0.00 N ATOM 270 CA THR A 23 2.351 3.121 3.658 1.00 0.00 C ATOM 271 C THR A 23 3.303 2.340 4.546 1.00 0.00 C ATOM 272 O THR A 23 2.912 1.374 5.190 1.00 0.00 O ATOM 273 CB THR A 23 1.921 4.402 4.405 1.00 0.00 C ATOM 274 OG1 THR A 23 0.960 4.077 5.417 1.00 0.00 O ATOM 275 CG2 THR A 23 1.332 5.428 3.449 1.00 0.00 C ATOM 0 H THR A 23 0.793 1.787 4.066 1.00 0.00 H new ATOM 0 HA THR A 23 2.846 3.409 2.730 1.00 0.00 H new ATOM 0 HB THR A 23 2.808 4.836 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.068 4.357 5.123 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.039 6.318 4.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.077 5.697 2.700 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.457 5.005 2.955 1.00 0.00 H new ATOM 283 N ARG A 24 4.551 2.757 4.582 1.00 0.00 N ATOM 284 CA ARG A 24 5.542 2.099 5.404 1.00 0.00 C ATOM 285 C ARG A 24 6.582 3.117 5.830 1.00 0.00 C ATOM 286 O ARG A 24 7.083 3.876 5.004 1.00 0.00 O ATOM 287 CB ARG A 24 6.199 0.946 4.646 1.00 0.00 C ATOM 288 CG ARG A 24 6.704 -0.158 5.559 1.00 0.00 C ATOM 289 CD ARG A 24 7.345 -1.286 4.768 1.00 0.00 C ATOM 290 NE ARG A 24 7.561 -2.483 5.586 1.00 0.00 N ATOM 291 CZ ARG A 24 8.414 -2.562 6.611 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.153 -1.513 6.965 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.518 -3.701 7.287 1.00 0.00 N ATOM 0 H ARG A 24 4.903 3.552 4.049 1.00 0.00 H new ATOM 0 HA ARG A 24 5.058 1.680 6.286 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.481 0.526 3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.032 1.333 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.429 0.253 6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.876 -0.551 6.149 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.710 -1.538 3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.299 -0.947 4.364 1.00 0.00 H new ATOM 0 HE ARG A 24 7.020 -3.317 5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.072 -0.635 6.452 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.800 -1.587 7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.949 -4.505 7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.166 -3.771 8.071 1.00 0.00 H new ATOM 307 N ASN A 25 6.874 3.147 7.125 1.00 0.00 N ATOM 308 CA ASN A 25 7.840 4.092 7.690 1.00 0.00 C ATOM 309 C ASN A 25 7.422 5.533 7.409 1.00 0.00 C ATOM 310 O ASN A 25 8.263 6.418 7.263 1.00 0.00 O ATOM 311 CB ASN A 25 9.253 3.837 7.140 1.00 0.00 C ATOM 312 CG ASN A 25 9.852 2.526 7.619 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.330 1.443 7.342 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.959 2.613 8.341 1.00 0.00 N ATOM 0 H ASN A 25 6.453 2.522 7.813 1.00 0.00 H new ATOM 0 HA ASN A 25 7.857 3.937 8.769 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.218 3.837 6.051 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.906 4.658 7.437 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.409 1.766 8.688 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.361 3.527 8.550 1.00 0.00 H new ATOM 321 N GLY A 26 6.114 5.753 7.343 1.00 0.00 N ATOM 322 CA GLY A 26 5.585 7.081 7.085 1.00 0.00 C ATOM 323 C GLY A 26 5.733 7.503 5.635 1.00 0.00 C ATOM 324 O GLY A 26 5.651 8.688 5.317 1.00 0.00 O ATOM 0 H GLY A 26 5.405 5.030 7.464 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.531 7.107 7.360 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.098 7.801 7.722 1.00 0.00 H new ATOM 328 N LEU A 27 5.938 6.534 4.755 1.00 0.00 N ATOM 329 CA LEU A 27 6.086 6.807 3.333 1.00 0.00 C ATOM 330 C LEU A 27 5.154 5.906 2.539 1.00 0.00 C ATOM 331 O LEU A 27 5.097 4.702 2.780 1.00 0.00 O ATOM 332 CB LEU A 27 7.535 6.581 2.889 1.00 0.00 C ATOM 333 CG LEU A 27 8.569 7.518 3.520 1.00 0.00 C ATOM 334 CD1 LEU A 27 9.975 7.111 3.109 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.295 8.961 3.121 1.00 0.00 C ATOM 0 H LEU A 27 6.006 5.547 5.002 1.00 0.00 H new ATOM 0 HA LEU A 27 5.827 7.849 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.812 5.553 3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.586 6.688 1.805 1.00 0.00 H new ATOM 0 HG LEU A 27 8.489 7.439 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.698 7.787 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.171 6.092 3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.066 7.162 2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.039 9.613 3.578 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.348 9.055 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.301 9.250 3.462 1.00 0.00 H new ATOM 347 N PRO A 28 4.400 6.472 1.591 1.00 0.00 N ATOM 348 CA PRO A 28 3.468 5.700 0.775 1.00 0.00 C ATOM 349 C PRO A 28 4.178 4.691 -0.111 1.00 0.00 C ATOM 350 O PRO A 28 5.235 4.971 -0.677 1.00 0.00 O ATOM 351 CB PRO A 28 2.753 6.736 -0.087 1.00 0.00 C ATOM 352 CG PRO A 28 3.095 8.067 0.500 1.00 0.00 C ATOM 353 CD PRO A 28 4.392 7.898 1.245 1.00 0.00 C ATOM 0 HA PRO A 28 2.790 5.121 1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.079 6.672 -1.125 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.675 6.572 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.195 8.820 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.306 8.407 1.171 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.249 8.167 0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.430 8.528 2.134 1.00 0.00 H new ATOM 361 N VAL A 29 3.580 3.527 -0.233 1.00 0.00 N ATOM 362 CA VAL A 29 4.130 2.469 -1.055 1.00 0.00 C ATOM 363 C VAL A 29 3.445 2.476 -2.417 1.00 0.00 C ATOM 364 O VAL A 29 2.227 2.321 -2.512 1.00 0.00 O ATOM 365 CB VAL A 29 3.981 1.083 -0.383 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.713 0.022 -1.190 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.508 1.120 1.044 1.00 0.00 C ATOM 0 H VAL A 29 2.704 3.287 0.231 1.00 0.00 H new ATOM 0 HA VAL A 29 5.197 2.654 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 29 2.922 0.828 -0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.599 -0.947 -0.705 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.294 -0.024 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.771 0.276 -1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.394 0.136 1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.562 1.396 1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.945 1.854 1.621 1.00 0.00 H new