USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 16 THR OG1 : rot 64:sc= 0.406 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 1.01 USER MOD Set 1.3: A 23 THR OG1 : rot -108:sc= 1.55 USER MOD Single : A 1 CYS N :NH3+ -171:sc= -0.0125 (180deg=-0.126) 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=-0.1) USER MOD Single : A 12 THR OG1 : rot 88:sc= 1.28 USER MOD Single : A 25 ASN : amide:sc=-0.00219 X(o=-0.0022,f=-0.004) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.925 1.961 -5.656 1.00 0.00 N ATOM 2 CA CYS A 1 4.253 0.552 -5.506 1.00 0.00 C ATOM 3 C CYS A 1 3.869 -0.208 -6.761 1.00 0.00 C ATOM 4 O CYS A 1 4.441 -1.249 -7.064 1.00 0.00 O ATOM 5 CB CYS A 1 3.517 -0.032 -4.293 1.00 0.00 C ATOM 6 SG CYS A 1 3.608 1.031 -2.818 1.00 0.00 S ATOM 0 H1 CYS A 1 4.327 2.498 -4.861 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.322 2.317 -6.549 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.892 2.078 -5.665 1.00 0.00 H new ATOM 0 HA CYS A 1 5.327 0.454 -5.349 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.471 -0.192 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.939 -1.008 -4.056 1.00 0.00 H new ATOM 11 N GLY A 2 2.867 0.313 -7.473 1.00 0.00 N ATOM 12 CA GLY A 2 2.389 -0.354 -8.671 1.00 0.00 C ATOM 13 C GLY A 2 1.790 -1.686 -8.293 1.00 0.00 C ATOM 14 O GLY A 2 1.855 -2.661 -9.037 1.00 0.00 O ATOM 0 H GLY A 2 2.382 1.180 -7.241 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.644 0.264 -9.173 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.210 -0.497 -9.374 1.00 0.00 H new ATOM 18 N GLU A 3 1.235 -1.705 -7.093 1.00 0.00 N ATOM 19 CA GLU A 3 0.644 -2.890 -6.518 1.00 0.00 C ATOM 20 C GLU A 3 -0.721 -2.564 -5.935 1.00 0.00 C ATOM 21 O GLU A 3 -0.958 -1.448 -5.463 1.00 0.00 O ATOM 22 CB GLU A 3 1.576 -3.420 -5.430 1.00 0.00 C ATOM 23 CG GLU A 3 1.031 -4.595 -4.649 1.00 0.00 C ATOM 24 CD GLU A 3 2.052 -5.184 -3.704 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.623 -4.433 -2.881 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.282 -6.406 -3.769 1.00 0.00 O ATOM 0 H GLU A 3 1.184 -0.886 -6.488 1.00 0.00 H new ATOM 0 HA GLU A 3 0.510 -3.650 -7.288 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.520 -3.713 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.798 -2.610 -4.735 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.157 -4.276 -4.082 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.696 -5.365 -5.344 1.00 0.00 H new ATOM 33 N THR A 4 -1.606 -3.539 -5.961 1.00 0.00 N ATOM 34 CA THR A 4 -2.939 -3.370 -5.426 1.00 0.00 C ATOM 35 C THR A 4 -3.120 -4.201 -4.169 1.00 0.00 C ATOM 36 O THR A 4 -2.608 -5.313 -4.072 1.00 0.00 O ATOM 37 CB THR A 4 -4.028 -3.770 -6.438 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.720 -5.044 -7.018 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.173 -2.726 -7.535 1.00 0.00 C ATOM 0 H THR A 4 -1.423 -4.464 -6.351 1.00 0.00 H new ATOM 0 HA THR A 4 -3.048 -2.310 -5.198 1.00 0.00 H new ATOM 0 HB THR A 4 -4.975 -3.836 -5.902 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.420 -5.290 -7.659 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.950 -3.038 -8.234 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.446 -1.768 -7.092 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.227 -2.623 -8.067 1.00 0.00 H new ATOM 47 N CYS A 5 -3.873 -3.677 -3.221 1.00 0.00 N ATOM 48 CA CYS A 5 -4.130 -4.410 -1.995 1.00 0.00 C ATOM 49 C CYS A 5 -5.608 -4.702 -1.889 1.00 0.00 C ATOM 50 O CYS A 5 -6.233 -4.510 -0.848 1.00 0.00 O ATOM 51 CB CYS A 5 -3.619 -3.678 -0.749 1.00 0.00 C ATOM 52 SG CYS A 5 -4.472 -2.123 -0.335 1.00 0.00 S ATOM 0 H CYS A 5 -4.313 -2.758 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.574 -5.347 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.700 -4.352 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.559 -3.463 -0.886 1.00 0.00 H new ATOM 57 N VAL A 6 -6.155 -5.181 -2.994 1.00 0.00 N ATOM 58 CA VAL A 6 -7.565 -5.530 -3.071 1.00 0.00 C ATOM 59 C VAL A 6 -7.897 -6.556 -1.989 1.00 0.00 C ATOM 60 O VAL A 6 -8.993 -6.558 -1.432 1.00 0.00 O ATOM 61 CB VAL A 6 -7.935 -6.095 -4.459 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.444 -6.183 -4.617 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.329 -5.244 -5.565 1.00 0.00 C ATOM 0 H VAL A 6 -5.638 -5.338 -3.859 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.148 -4.622 -2.914 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.523 -7.101 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.684 -6.584 -5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.853 -6.840 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.879 -5.189 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.602 -5.660 -6.535 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.707 -4.224 -5.488 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.244 -5.237 -5.466 1.00 0.00 H new ATOM 73 N GLY A 7 -6.921 -7.404 -1.681 1.00 0.00 N ATOM 74 CA GLY A 7 -7.097 -8.401 -0.648 1.00 0.00 C ATOM 75 C GLY A 7 -6.493 -7.960 0.674 1.00 0.00 C ATOM 76 O GLY A 7 -6.186 -8.790 1.528 1.00 0.00 O ATOM 0 H GLY A 7 -6.007 -7.416 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.160 -8.600 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.635 -9.336 -0.964 1.00 0.00 H new ATOM 80 N GLY A 8 -6.321 -6.646 0.836 1.00 0.00 N ATOM 81 CA GLY A 8 -5.755 -6.101 2.058 1.00 0.00 C ATOM 82 C GLY A 8 -4.346 -6.585 2.319 1.00 0.00 C ATOM 83 O GLY A 8 -3.987 -6.886 3.455 1.00 0.00 O ATOM 0 H GLY A 8 -6.567 -5.947 0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.755 -5.013 1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.390 -6.375 2.901 1.00 0.00 H new ATOM 87 N THR A 9 -3.547 -6.672 1.266 1.00 0.00 N ATOM 88 CA THR A 9 -2.178 -7.140 1.392 1.00 0.00 C ATOM 89 C THR A 9 -1.266 -6.484 0.362 1.00 0.00 C ATOM 90 O THR A 9 -1.678 -6.227 -0.768 1.00 0.00 O ATOM 91 CB THR A 9 -2.112 -8.671 1.233 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.317 -9.149 0.612 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.919 -9.354 2.579 1.00 0.00 C ATOM 0 H THR A 9 -3.824 -6.424 0.316 1.00 0.00 H new ATOM 0 HA THR A 9 -1.831 -6.863 2.388 1.00 0.00 H new ATOM 0 HB THR A 9 -1.256 -8.912 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.269 -10.123 0.512 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.876 -10.434 2.436 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.989 -9.010 3.031 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.754 -9.108 3.235 1.00 0.00 H new ATOM 101 N CYS A 10 -0.027 -6.226 0.764 1.00 0.00 N ATOM 102 CA CYS A 10 0.964 -5.615 -0.113 1.00 0.00 C ATOM 103 C CYS A 10 2.293 -6.336 0.046 1.00 0.00 C ATOM 104 O CYS A 10 2.735 -6.596 1.167 1.00 0.00 O ATOM 105 CB CYS A 10 1.153 -4.127 0.210 1.00 0.00 C ATOM 106 SG CYS A 10 -0.355 -3.113 0.052 1.00 0.00 S ATOM 0 H CYS A 10 0.317 -6.433 1.702 1.00 0.00 H new ATOM 0 HA CYS A 10 0.608 -5.701 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.530 -4.036 1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.918 -3.720 -0.451 1.00 0.00 H new ATOM 111 N ASN A 11 2.916 -6.658 -1.071 1.00 0.00 N ATOM 112 CA ASN A 11 4.195 -7.351 -1.073 1.00 0.00 C ATOM 113 C ASN A 11 5.335 -6.348 -1.015 1.00 0.00 C ATOM 114 O ASN A 11 6.394 -6.628 -0.452 1.00 0.00 O ATOM 115 CB ASN A 11 4.332 -8.220 -2.325 1.00 0.00 C ATOM 116 CG ASN A 11 3.268 -9.295 -2.410 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.345 -10.323 -1.737 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.249 -9.051 -3.218 1.00 0.00 N ATOM 0 H ASN A 11 2.553 -6.449 -2.001 1.00 0.00 H new ATOM 0 HA ASN A 11 4.240 -7.993 -0.193 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.274 -7.586 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.317 -8.688 -2.332 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.490 -9.727 -3.300 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.223 -8.187 -3.759 1.00 0.00 H new ATOM 125 N THR A 12 5.116 -5.180 -1.614 1.00 0.00 N ATOM 126 CA THR A 12 6.128 -4.135 -1.639 1.00 0.00 C ATOM 127 C THR A 12 6.443 -3.651 -0.226 1.00 0.00 C ATOM 128 O THR A 12 5.567 -3.140 0.481 1.00 0.00 O ATOM 129 CB THR A 12 5.676 -2.930 -2.475 1.00 0.00 C ATOM 130 OG1 THR A 12 4.905 -3.367 -3.604 1.00 0.00 O ATOM 131 CG2 THR A 12 6.881 -2.141 -2.968 1.00 0.00 C ATOM 0 H THR A 12 4.246 -4.936 -2.088 1.00 0.00 H new ATOM 0 HA THR A 12 7.019 -4.571 -2.091 1.00 0.00 H new ATOM 0 HB THR A 12 5.061 -2.290 -1.842 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.962 -3.443 -3.347 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.542 -1.290 -3.559 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.456 -1.783 -2.114 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.509 -2.784 -3.585 1.00 0.00 H new ATOM 139 N PRO A 13 7.699 -3.806 0.211 1.00 0.00 N ATOM 140 CA PRO A 13 8.120 -3.391 1.543 1.00 0.00 C ATOM 141 C PRO A 13 8.032 -1.885 1.740 1.00 0.00 C ATOM 142 O PRO A 13 8.731 -1.113 1.082 1.00 0.00 O ATOM 143 CB PRO A 13 9.576 -3.850 1.636 1.00 0.00 C ATOM 144 CG PRO A 13 9.752 -4.833 0.529 1.00 0.00 C ATOM 145 CD PRO A 13 8.802 -4.407 -0.550 1.00 0.00 C ATOM 0 HA PRO A 13 7.477 -3.821 2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.261 -3.009 1.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.783 -4.307 2.604 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.780 -4.834 0.167 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.532 -5.846 0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.260 -3.692 -1.233 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.466 -5.252 -1.151 1.00 0.00 H new ATOM 153 N GLY A 14 7.165 -1.480 2.651 1.00 0.00 N ATOM 154 CA GLY A 14 6.987 -0.074 2.935 1.00 0.00 C ATOM 155 C GLY A 14 5.690 0.452 2.377 1.00 0.00 C ATOM 156 O GLY A 14 5.345 1.616 2.572 1.00 0.00 O ATOM 0 H GLY A 14 6.577 -2.105 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.009 0.084 4.013 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.819 0.490 2.513 1.00 0.00 H new ATOM 160 N CYS A 15 4.972 -0.405 1.670 1.00 0.00 N ATOM 161 CA CYS A 15 3.706 -0.007 1.082 1.00 0.00 C ATOM 162 C CYS A 15 2.529 -0.345 1.989 1.00 0.00 C ATOM 163 O CYS A 15 2.296 -1.505 2.332 1.00 0.00 O ATOM 164 CB CYS A 15 3.537 -0.647 -0.293 1.00 0.00 C ATOM 165 SG CYS A 15 4.738 -0.033 -1.516 1.00 0.00 S ATOM 0 H CYS A 15 5.242 -1.372 1.491 1.00 0.00 H new ATOM 0 HA CYS A 15 3.719 1.077 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.642 -1.728 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.527 -0.455 -0.655 1.00 0.00 H new ATOM 170 N THR A 16 1.787 0.687 2.352 1.00 0.00 N ATOM 171 CA THR A 16 0.616 0.555 3.191 1.00 0.00 C ATOM 172 C THR A 16 -0.618 0.329 2.332 1.00 0.00 C ATOM 173 O THR A 16 -0.727 0.886 1.239 1.00 0.00 O ATOM 174 CB THR A 16 0.418 1.815 4.052 1.00 0.00 C ATOM 175 OG1 THR A 16 0.738 2.986 3.285 1.00 0.00 O ATOM 176 CG2 THR A 16 1.289 1.761 5.296 1.00 0.00 C ATOM 0 H THR A 16 1.985 1.647 2.069 1.00 0.00 H new ATOM 0 HA THR A 16 0.763 -0.301 3.849 1.00 0.00 H new ATOM 0 HB THR A 16 -0.626 1.859 4.362 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.107 3.072 2.540 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.132 2.662 5.889 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.023 0.886 5.889 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.337 1.697 5.004 1.00 0.00 H new ATOM 184 N CYS A 17 -1.542 -0.485 2.806 1.00 0.00 N ATOM 185 CA CYS A 17 -2.745 -0.751 2.043 1.00 0.00 C ATOM 186 C CYS A 17 -3.681 0.449 2.064 1.00 0.00 C ATOM 187 O CYS A 17 -3.942 1.048 3.108 1.00 0.00 O ATOM 188 CB CYS A 17 -3.477 -1.991 2.556 1.00 0.00 C ATOM 189 SG CYS A 17 -4.993 -2.391 1.616 1.00 0.00 S ATOM 0 H CYS A 17 -1.484 -0.967 3.703 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.435 -0.940 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.800 -2.844 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.739 -1.840 3.603 1.00 0.00 H new ATOM 194 N SER A 18 -4.184 0.769 0.897 1.00 0.00 N ATOM 195 CA SER A 18 -5.112 1.861 0.696 1.00 0.00 C ATOM 196 C SER A 18 -6.035 1.436 -0.429 1.00 0.00 C ATOM 197 O SER A 18 -5.949 1.942 -1.547 1.00 0.00 O ATOM 198 CB SER A 18 -4.362 3.148 0.348 1.00 0.00 C ATOM 199 OG SER A 18 -3.385 3.441 1.337 1.00 0.00 O ATOM 0 H SER A 18 -3.956 0.267 0.039 1.00 0.00 H new ATOM 0 HA SER A 18 -5.682 2.072 1.601 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.882 3.044 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.067 3.976 0.269 1.00 0.00 H new ATOM 0 HG SER A 18 -3.373 4.406 1.509 1.00 0.00 H new ATOM 205 N TRP A 19 -6.850 0.424 -0.108 1.00 0.00 N ATOM 206 CA TRP A 19 -7.773 -0.215 -1.044 1.00 0.00 C ATOM 207 C TRP A 19 -8.250 0.716 -2.157 1.00 0.00 C ATOM 208 O TRP A 19 -8.704 1.833 -1.905 1.00 0.00 O ATOM 209 CB TRP A 19 -8.987 -0.794 -0.305 1.00 0.00 C ATOM 210 CG TRP A 19 -9.637 -1.893 -1.086 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.418 -3.231 -0.953 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.563 -1.742 -2.166 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.155 -3.924 -1.882 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.867 -3.030 -2.639 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.165 -0.639 -2.776 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.744 -3.242 -3.699 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.029 -0.851 -3.828 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.311 -2.141 -4.280 1.00 0.00 C ATOM 0 H TRP A 19 -6.884 0.021 0.828 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.207 -1.018 -1.516 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.674 -1.174 0.667 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.712 -0.002 -0.119 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.761 -3.681 -0.224 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.170 -4.938 -1.991 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.957 0.362 -2.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.968 -4.239 -4.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.496 -0.005 -4.311 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.992 -2.273 -5.107 1.00 0.00 H new ATOM 229 N PRO A 20 -8.144 0.252 -3.415 1.00 0.00 N ATOM 230 CA PRO A 20 -7.615 -1.067 -3.750 1.00 0.00 C ATOM 231 C PRO A 20 -6.151 -1.040 -4.176 1.00 0.00 C ATOM 232 O PRO A 20 -5.706 -1.910 -4.917 1.00 0.00 O ATOM 233 CB PRO A 20 -8.485 -1.435 -4.947 1.00 0.00 C ATOM 234 CG PRO A 20 -8.746 -0.132 -5.647 1.00 0.00 C ATOM 235 CD PRO A 20 -8.547 0.974 -4.629 1.00 0.00 C ATOM 0 HA PRO A 20 -7.642 -1.755 -2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.977 -2.142 -5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.415 -1.907 -4.630 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.066 -0.006 -6.490 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.759 -0.107 -6.048 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.781 1.681 -4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.462 1.545 -4.472 1.00 0.00 H new ATOM 243 N VAL A 21 -5.413 -0.032 -3.747 1.00 0.00 N ATOM 244 CA VAL A 21 -4.018 0.103 -4.154 1.00 0.00 C ATOM 245 C VAL A 21 -3.060 0.335 -2.988 1.00 0.00 C ATOM 246 O VAL A 21 -3.410 0.948 -1.985 1.00 0.00 O ATOM 247 CB VAL A 21 -3.878 1.252 -5.170 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.228 0.770 -6.570 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.785 2.407 -4.777 1.00 0.00 C ATOM 0 H VAL A 21 -5.748 0.701 -3.122 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.737 -0.848 -4.606 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.843 1.594 -5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.124 1.594 -7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.555 -0.039 -6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.256 0.408 -6.584 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.680 3.215 -5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.821 2.067 -4.761 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.506 2.768 -3.787 1.00 0.00 H new ATOM 259 N CYS A 22 -1.841 -0.164 -3.140 1.00 0.00 N ATOM 260 CA CYS A 22 -0.812 -0.018 -2.119 1.00 0.00 C ATOM 261 C CYS A 22 -0.111 1.335 -2.251 1.00 0.00 C ATOM 262 O CYS A 22 0.369 1.698 -3.330 1.00 0.00 O ATOM 263 CB CYS A 22 0.201 -1.163 -2.231 1.00 0.00 C ATOM 264 SG CYS A 22 -0.528 -2.811 -1.950 1.00 0.00 S ATOM 0 H CYS A 22 -1.539 -0.678 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.283 -0.061 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.655 -1.140 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.002 -1.001 -1.509 1.00 0.00 H new ATOM 269 N THR A 23 -0.061 2.075 -1.153 1.00 0.00 N ATOM 270 CA THR A 23 0.573 3.384 -1.130 1.00 0.00 C ATOM 271 C THR A 23 1.916 3.321 -0.414 1.00 0.00 C ATOM 272 O THR A 23 2.101 2.531 0.502 1.00 0.00 O ATOM 273 CB THR A 23 -0.324 4.422 -0.426 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.736 3.927 0.856 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.547 4.745 -1.270 1.00 0.00 C ATOM 0 H THR A 23 -0.456 1.787 -0.258 1.00 0.00 H new ATOM 0 HA THR A 23 0.727 3.689 -2.165 1.00 0.00 H new ATOM 0 HB THR A 23 0.254 5.336 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.686 3.688 0.825 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.163 5.479 -0.751 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.229 5.151 -2.230 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.126 3.836 -1.434 1.00 0.00 H new ATOM 283 N ARG A 24 2.849 4.159 -0.821 1.00 0.00 N ATOM 284 CA ARG A 24 4.157 4.192 -0.196 1.00 0.00 C ATOM 285 C ARG A 24 4.513 5.631 0.142 1.00 0.00 C ATOM 286 O ARG A 24 4.485 6.500 -0.725 1.00 0.00 O ATOM 287 CB ARG A 24 5.204 3.564 -1.120 1.00 0.00 C ATOM 288 CG ARG A 24 6.565 3.366 -0.472 1.00 0.00 C ATOM 289 CD ARG A 24 7.334 2.234 -1.143 1.00 0.00 C ATOM 290 NE ARG A 24 7.460 2.423 -2.591 1.00 0.00 N ATOM 291 CZ ARG A 24 8.304 3.279 -3.168 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.163 3.974 -2.428 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.301 3.426 -4.489 1.00 0.00 N ATOM 0 H ARG A 24 2.726 4.827 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 24 4.139 3.610 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.835 2.599 -1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.321 4.195 -2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.140 4.289 -0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.438 3.145 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.328 2.162 -0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.829 1.289 -0.946 1.00 0.00 H new ATOM 0 HE ARG A 24 6.862 1.862 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.178 3.853 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.807 4.628 -2.873 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.653 2.884 -5.061 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.946 4.081 -4.931 1.00 0.00 H new ATOM 307 N ASN A 25 4.809 5.874 1.413 1.00 0.00 N ATOM 308 CA ASN A 25 5.141 7.215 1.906 1.00 0.00 C ATOM 309 C ASN A 25 3.965 8.168 1.716 1.00 0.00 C ATOM 310 O ASN A 25 4.142 9.373 1.564 1.00 0.00 O ATOM 311 CB ASN A 25 6.386 7.786 1.211 1.00 0.00 C ATOM 312 CG ASN A 25 7.622 6.933 1.413 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.989 6.599 2.535 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.282 6.585 0.318 1.00 0.00 N ATOM 0 H ASN A 25 4.827 5.152 2.134 1.00 0.00 H new ATOM 0 HA ASN A 25 5.358 7.119 2.970 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.188 7.881 0.143 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.578 8.790 1.590 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.128 6.019 0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.944 6.883 -0.597 1.00 0.00 H new ATOM 321 N GLY A 26 2.762 7.611 1.750 1.00 0.00 N ATOM 322 CA GLY A 26 1.561 8.413 1.601 1.00 0.00 C ATOM 323 C GLY A 26 1.116 8.602 0.157 1.00 0.00 C ATOM 324 O GLY A 26 0.158 9.329 -0.100 1.00 0.00 O ATOM 0 H GLY A 26 2.595 6.613 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.752 7.944 2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.733 9.392 2.048 1.00 0.00 H new