USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=8 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 63:sc= 0.372 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -108:sc= 1.53 USER MOD Single : A 1 CYS N :NH3+ -171:sc=-0.00926 (180deg=-0.11) 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 :FLIP amide:sc= -0.0727 F(o=-2!,f=-0.073) USER MOD Single : A 12 THR OG1 : rot 81:sc= 1.22 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.010 2.013 -5.662 1.00 0.00 N ATOM 2 CA CYS A 1 4.298 0.591 -5.574 1.00 0.00 C ATOM 3 C CYS A 1 3.817 -0.112 -6.830 1.00 0.00 C ATOM 4 O CYS A 1 4.349 -1.149 -7.212 1.00 0.00 O ATOM 5 CB CYS A 1 3.614 -0.015 -4.339 1.00 0.00 C ATOM 6 SG CYS A 1 3.752 1.032 -2.855 1.00 0.00 S ATOM 0 H1 CYS A 1 4.474 2.510 -4.875 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.368 2.384 -6.565 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.982 2.163 -5.609 1.00 0.00 H new ATOM 0 HA CYS A 1 5.375 0.456 -5.479 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.560 -0.182 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.054 -0.990 -4.130 1.00 0.00 H new ATOM 11 N GLY A 2 2.781 0.454 -7.455 1.00 0.00 N ATOM 12 CA GLY A 2 2.214 -0.152 -8.645 1.00 0.00 C ATOM 13 C GLY A 2 1.633 -1.499 -8.296 1.00 0.00 C ATOM 14 O GLY A 2 1.659 -2.440 -9.085 1.00 0.00 O ATOM 0 H GLY A 2 2.329 1.318 -7.156 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.440 0.493 -9.061 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.982 -0.263 -9.411 1.00 0.00 H new ATOM 18 N GLU A 3 1.143 -1.574 -7.070 1.00 0.00 N ATOM 19 CA GLU A 3 0.585 -2.787 -6.525 1.00 0.00 C ATOM 20 C GLU A 3 -0.813 -2.531 -5.985 1.00 0.00 C ATOM 21 O GLU A 3 -1.128 -1.416 -5.567 1.00 0.00 O ATOM 22 CB GLU A 3 1.485 -3.279 -5.395 1.00 0.00 C ATOM 23 CG GLU A 3 1.210 -4.702 -4.981 1.00 0.00 C ATOM 24 CD GLU A 3 1.857 -5.069 -3.667 1.00 0.00 C ATOM 25 OE1 GLU A 3 3.052 -4.765 -3.469 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.171 -5.676 -2.832 1.00 0.00 O ATOM 0 H GLU A 3 1.124 -0.785 -6.424 1.00 0.00 H new ATOM 0 HA GLU A 3 0.522 -3.540 -7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.526 -3.195 -5.708 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.358 -2.627 -4.531 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.133 -4.850 -4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.570 -5.377 -5.758 1.00 0.00 H new ATOM 33 N THR A 4 -1.636 -3.563 -5.975 1.00 0.00 N ATOM 34 CA THR A 4 -2.987 -3.448 -5.460 1.00 0.00 C ATOM 35 C THR A 4 -3.144 -4.244 -4.180 1.00 0.00 C ATOM 36 O THR A 4 -2.634 -5.357 -4.070 1.00 0.00 O ATOM 37 CB THR A 4 -4.041 -3.944 -6.457 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.693 -5.254 -6.926 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.186 -2.991 -7.636 1.00 0.00 C ATOM 0 H THR A 4 -1.392 -4.492 -6.318 1.00 0.00 H new ATOM 0 HA THR A 4 -3.148 -2.386 -5.276 1.00 0.00 H new ATOM 0 HB THR A 4 -4.999 -3.985 -5.939 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.372 -5.565 -7.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.941 -3.374 -8.322 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.489 -2.008 -7.274 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.232 -2.908 -8.156 1.00 0.00 H new ATOM 47 N CYS A 5 -3.887 -3.701 -3.234 1.00 0.00 N ATOM 48 CA CYS A 5 -4.130 -4.405 -1.985 1.00 0.00 C ATOM 49 C CYS A 5 -5.603 -4.719 -1.866 1.00 0.00 C ATOM 50 O CYS A 5 -6.227 -4.513 -0.829 1.00 0.00 O ATOM 51 CB CYS A 5 -3.629 -3.630 -0.762 1.00 0.00 C ATOM 52 SG CYS A 5 -4.523 -2.095 -0.368 1.00 0.00 S ATOM 0 H CYS A 5 -4.329 -2.785 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.559 -5.333 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.678 -4.288 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.578 -3.385 -0.917 1.00 0.00 H new ATOM 57 N VAL A 6 -6.145 -5.235 -2.955 1.00 0.00 N ATOM 58 CA VAL A 6 -7.549 -5.608 -3.017 1.00 0.00 C ATOM 59 C VAL A 6 -7.860 -6.627 -1.924 1.00 0.00 C ATOM 60 O VAL A 6 -8.949 -6.634 -1.355 1.00 0.00 O ATOM 61 CB VAL A 6 -7.920 -6.190 -4.396 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.429 -6.282 -4.549 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.319 -5.352 -5.515 1.00 0.00 C ATOM 0 H VAL A 6 -5.628 -5.407 -3.818 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.144 -4.708 -2.862 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.505 -7.196 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.671 -6.695 -5.528 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.835 -6.930 -3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.865 -5.287 -4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.594 -5.781 -6.479 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.699 -4.332 -5.450 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.233 -5.341 -5.419 1.00 0.00 H new ATOM 73 N GLY A 7 -6.872 -7.465 -1.619 1.00 0.00 N ATOM 74 CA GLY A 7 -7.030 -8.456 -0.576 1.00 0.00 C ATOM 75 C GLY A 7 -6.492 -7.967 0.758 1.00 0.00 C ATOM 76 O GLY A 7 -6.236 -8.761 1.660 1.00 0.00 O ATOM 0 H GLY A 7 -5.962 -7.472 -2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.085 -8.707 -0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.511 -9.371 -0.863 1.00 0.00 H new ATOM 80 N GLY A 8 -6.320 -6.651 0.878 1.00 0.00 N ATOM 81 CA GLY A 8 -5.817 -6.066 2.107 1.00 0.00 C ATOM 82 C GLY A 8 -4.400 -6.492 2.421 1.00 0.00 C ATOM 83 O GLY A 8 -4.044 -6.677 3.582 1.00 0.00 O ATOM 0 H GLY A 8 -6.522 -5.978 0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.856 -4.979 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.469 -6.351 2.933 1.00 0.00 H new ATOM 87 N THR A 9 -3.584 -6.642 1.389 1.00 0.00 N ATOM 88 CA THR A 9 -2.200 -7.045 1.575 1.00 0.00 C ATOM 89 C THR A 9 -1.306 -6.339 0.571 1.00 0.00 C ATOM 90 O THR A 9 -1.757 -5.958 -0.505 1.00 0.00 O ATOM 91 CB THR A 9 -2.013 -8.562 1.403 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.261 -9.249 1.591 1.00 0.00 O ATOM 93 CG2 THR A 9 -0.985 -9.096 2.392 1.00 0.00 C ATOM 0 H THR A 9 -3.856 -6.491 0.417 1.00 0.00 H new ATOM 0 HA THR A 9 -1.927 -6.769 2.593 1.00 0.00 H new ATOM 0 HB THR A 9 -1.655 -8.741 0.389 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.124 -10.213 1.477 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.869 -10.171 2.252 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.028 -8.603 2.223 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.321 -8.897 3.410 1.00 0.00 H new ATOM 101 N CYS A 10 -0.044 -6.193 0.926 1.00 0.00 N ATOM 102 CA CYS A 10 0.935 -5.555 0.059 1.00 0.00 C ATOM 103 C CYS A 10 2.250 -6.311 0.130 1.00 0.00 C ATOM 104 O CYS A 10 2.718 -6.670 1.214 1.00 0.00 O ATOM 105 CB CYS A 10 1.160 -4.089 0.444 1.00 0.00 C ATOM 106 SG CYS A 10 -0.299 -3.013 0.230 1.00 0.00 S ATOM 0 H CYS A 10 0.333 -6.511 1.819 1.00 0.00 H new ATOM 0 HA CYS A 10 0.548 -5.578 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.477 -4.045 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.979 -3.691 -0.155 1.00 0.00 H new ATOM 111 N ASN A 11 2.827 -6.561 -1.027 1.00 0.00 N ATOM 112 CA ASN A 11 4.080 -7.286 -1.125 1.00 0.00 C ATOM 113 C ASN A 11 5.258 -6.324 -1.048 1.00 0.00 C ATOM 114 O ASN A 11 6.268 -6.625 -0.409 1.00 0.00 O ATOM 115 CB ASN A 11 4.138 -8.088 -2.428 1.00 0.00 C ATOM 116 CG ASN A 11 5.140 -9.232 -2.375 1.00 0.00 C ATOM 117 OD1 ASN A 11 5.731 -9.463 -1.210 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 5.373 -9.914 -3.371 1.00 0.00 N flip ATOM 0 H ASN A 11 2.443 -6.269 -1.925 1.00 0.00 H new ATOM 0 HA ASN A 11 4.140 -7.981 -0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.148 -8.489 -2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.400 -7.420 -3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.901 -9.709 -4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.039 -10.685 -3.317 1.00 0.00 H new ATOM 125 N THR A 12 5.125 -5.170 -1.701 1.00 0.00 N ATOM 126 CA THR A 12 6.184 -4.169 -1.703 1.00 0.00 C ATOM 127 C THR A 12 6.475 -3.689 -0.282 1.00 0.00 C ATOM 128 O THR A 12 5.593 -3.154 0.400 1.00 0.00 O ATOM 129 CB THR A 12 5.820 -2.948 -2.560 1.00 0.00 C ATOM 130 OG1 THR A 12 5.205 -3.360 -3.789 1.00 0.00 O ATOM 131 CG2 THR A 12 7.065 -2.130 -2.878 1.00 0.00 C ATOM 0 H THR A 12 4.295 -4.908 -2.233 1.00 0.00 H new ATOM 0 HA THR A 12 7.065 -4.650 -2.128 1.00 0.00 H new ATOM 0 HB THR A 12 5.119 -2.337 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.260 -3.565 -3.629 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.789 -1.269 -3.486 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.522 -1.787 -1.950 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.776 -2.748 -3.426 1.00 0.00 H new ATOM 139 N PRO A 13 7.712 -3.879 0.192 1.00 0.00 N ATOM 140 CA PRO A 13 8.106 -3.475 1.537 1.00 0.00 C ATOM 141 C PRO A 13 8.055 -1.967 1.734 1.00 0.00 C ATOM 142 O PRO A 13 8.816 -1.216 1.121 1.00 0.00 O ATOM 143 CB PRO A 13 9.545 -3.975 1.671 1.00 0.00 C ATOM 144 CG PRO A 13 9.724 -4.967 0.573 1.00 0.00 C ATOM 145 CD PRO A 13 8.819 -4.516 -0.536 1.00 0.00 C ATOM 0 HA PRO A 13 7.429 -3.886 2.286 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.256 -3.154 1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.712 -4.433 2.646 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.762 -5.001 0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.463 -5.971 0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.318 -3.817 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.476 -5.353 -1.145 1.00 0.00 H new ATOM 153 N GLY A 14 7.152 -1.538 2.594 1.00 0.00 N ATOM 154 CA GLY A 14 7.001 -0.128 2.873 1.00 0.00 C ATOM 155 C GLY A 14 5.698 0.407 2.342 1.00 0.00 C ATOM 156 O GLY A 14 5.341 1.559 2.581 1.00 0.00 O ATOM 0 H GLY A 14 6.515 -2.145 3.109 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.051 0.038 3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.829 0.422 2.427 1.00 0.00 H new ATOM 160 N CYS A 15 4.991 -0.431 1.604 1.00 0.00 N ATOM 161 CA CYS A 15 3.721 -0.031 1.026 1.00 0.00 C ATOM 162 C CYS A 15 2.549 -0.363 1.942 1.00 0.00 C ATOM 163 O CYS A 15 2.331 -1.516 2.315 1.00 0.00 O ATOM 164 CB CYS A 15 3.544 -0.670 -0.348 1.00 0.00 C ATOM 165 SG CYS A 15 4.793 -0.112 -1.549 1.00 0.00 S ATOM 0 H CYS A 15 5.273 -1.388 1.392 1.00 0.00 H new ATOM 0 HA CYS A 15 3.733 1.053 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.599 -1.754 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.550 -0.435 -0.728 1.00 0.00 H new ATOM 170 N THR A 16 1.794 0.668 2.280 1.00 0.00 N ATOM 171 CA THR A 16 0.625 0.547 3.124 1.00 0.00 C ATOM 172 C THR A 16 -0.611 0.325 2.268 1.00 0.00 C ATOM 173 O THR A 16 -0.717 0.873 1.170 1.00 0.00 O ATOM 174 CB THR A 16 0.437 1.814 3.976 1.00 0.00 C ATOM 175 OG1 THR A 16 0.753 2.979 3.196 1.00 0.00 O ATOM 176 CG2 THR A 16 1.315 1.770 5.214 1.00 0.00 C ATOM 0 H THR A 16 1.980 1.622 1.971 1.00 0.00 H new ATOM 0 HA THR A 16 0.768 -0.306 3.788 1.00 0.00 H new ATOM 0 HB THR A 16 -0.604 1.861 4.294 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.125 3.051 2.447 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.164 2.677 5.800 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.051 0.901 5.816 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.361 1.701 4.916 1.00 0.00 H new ATOM 184 N CYS A 17 -1.543 -0.476 2.750 1.00 0.00 N ATOM 185 CA CYS A 17 -2.749 -0.738 1.990 1.00 0.00 C ATOM 186 C CYS A 17 -3.673 0.471 1.994 1.00 0.00 C ATOM 187 O CYS A 17 -3.929 1.088 3.028 1.00 0.00 O ATOM 188 CB CYS A 17 -3.496 -1.964 2.516 1.00 0.00 C ATOM 189 SG CYS A 17 -5.026 -2.348 1.590 1.00 0.00 S ATOM 0 H CYS A 17 -1.490 -0.950 3.651 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.439 -0.942 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.832 -2.827 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.747 -1.803 3.564 1.00 0.00 H new ATOM 194 N SER A 18 -4.171 0.779 0.822 1.00 0.00 N ATOM 195 CA SER A 18 -5.088 1.874 0.601 1.00 0.00 C ATOM 196 C SER A 18 -6.013 1.434 -0.517 1.00 0.00 C ATOM 197 O SER A 18 -5.927 1.926 -1.642 1.00 0.00 O ATOM 198 CB SER A 18 -4.327 3.148 0.232 1.00 0.00 C ATOM 199 OG SER A 18 -3.348 3.447 1.216 1.00 0.00 O ATOM 0 H SER A 18 -3.945 0.263 -0.028 1.00 0.00 H new ATOM 0 HA SER A 18 -5.657 2.108 1.501 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.848 3.024 -0.739 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.024 3.981 0.140 1.00 0.00 H new ATOM 0 HG SER A 18 -3.327 4.414 1.373 1.00 0.00 H new ATOM 205 N TRP A 19 -6.825 0.425 -0.182 1.00 0.00 N ATOM 206 CA TRP A 19 -7.748 -0.232 -1.107 1.00 0.00 C ATOM 207 C TRP A 19 -8.225 0.679 -2.237 1.00 0.00 C ATOM 208 O TRP A 19 -8.681 1.799 -2.005 1.00 0.00 O ATOM 209 CB TRP A 19 -8.960 -0.798 -0.359 1.00 0.00 C ATOM 210 CG TRP A 19 -9.606 -1.918 -1.112 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.390 -3.253 -0.940 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.525 -1.796 -2.201 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.121 -3.970 -1.854 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.827 -3.097 -2.641 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.121 -0.710 -2.846 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.696 -3.337 -3.700 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.978 -0.950 -3.898 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.258 -2.252 -4.316 1.00 0.00 C ATOM 0 H TRP A 19 -6.858 0.036 0.760 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.182 -1.043 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.647 -1.153 0.623 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.688 -0.004 -0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.739 -3.684 -0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.137 -4.987 -1.935 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.914 0.300 -2.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.919 -4.343 -4.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.440 -0.117 -4.407 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.934 -2.407 -5.144 1.00 0.00 H new ATOM 229 N PRO A 20 -8.116 0.195 -3.488 1.00 0.00 N ATOM 230 CA PRO A 20 -7.582 -1.128 -3.802 1.00 0.00 C ATOM 231 C PRO A 20 -6.119 -1.102 -4.228 1.00 0.00 C ATOM 232 O PRO A 20 -5.681 -1.959 -4.989 1.00 0.00 O ATOM 233 CB PRO A 20 -8.452 -1.518 -4.993 1.00 0.00 C ATOM 234 CG PRO A 20 -8.716 -0.228 -5.713 1.00 0.00 C ATOM 235 CD PRO A 20 -8.517 0.896 -4.714 1.00 0.00 C ATOM 0 HA PRO A 20 -7.606 -1.803 -2.947 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.942 -2.234 -5.638 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.381 -1.987 -4.668 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.038 -0.115 -6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.730 -0.212 -6.113 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.751 1.597 -5.045 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.432 1.470 -4.568 1.00 0.00 H new ATOM 243 N VAL A 21 -5.372 -0.111 -3.775 1.00 0.00 N ATOM 244 CA VAL A 21 -3.977 0.019 -4.181 1.00 0.00 C ATOM 245 C VAL A 21 -3.017 0.259 -3.018 1.00 0.00 C ATOM 246 O VAL A 21 -3.361 0.890 -2.024 1.00 0.00 O ATOM 247 CB VAL A 21 -3.832 1.154 -5.213 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.169 0.650 -6.608 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.744 2.313 -4.843 1.00 0.00 C ATOM 0 H VAL A 21 -5.700 0.610 -3.133 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.699 -0.938 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.798 1.499 -5.208 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.062 1.464 -7.325 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.491 -0.161 -6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.196 0.285 -6.625 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.635 3.111 -5.578 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.779 1.971 -4.829 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.473 2.689 -3.856 1.00 0.00 H new ATOM 259 N CYS A 22 -1.801 -0.254 -3.163 1.00 0.00 N ATOM 260 CA CYS A 22 -0.769 -0.102 -2.147 1.00 0.00 C ATOM 261 C CYS A 22 -0.048 1.237 -2.306 1.00 0.00 C ATOM 262 O CYS A 22 0.474 1.556 -3.380 1.00 0.00 O ATOM 263 CB CYS A 22 0.225 -1.271 -2.223 1.00 0.00 C ATOM 264 SG CYS A 22 -0.512 -2.880 -1.787 1.00 0.00 S ATOM 0 H CYS A 22 -1.505 -0.784 -3.983 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.242 -0.114 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.631 -1.328 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.062 -1.070 -1.554 1.00 0.00 H new ATOM 269 N THR A 23 -0.028 2.016 -1.234 1.00 0.00 N ATOM 270 CA THR A 23 0.617 3.319 -1.229 1.00 0.00 C ATOM 271 C THR A 23 1.951 3.255 -0.498 1.00 0.00 C ATOM 272 O THR A 23 2.153 2.401 0.351 1.00 0.00 O ATOM 273 CB THR A 23 -0.273 4.379 -0.552 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.694 3.912 0.737 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.490 4.695 -1.408 1.00 0.00 C ATOM 0 H THR A 23 -0.458 1.762 -0.345 1.00 0.00 H new ATOM 0 HA THR A 23 0.782 3.603 -2.268 1.00 0.00 H new ATOM 0 HB THR A 23 0.311 5.292 -0.435 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.649 3.692 0.709 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.102 5.446 -0.908 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.165 5.078 -2.375 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.077 3.788 -1.555 1.00 0.00 H new ATOM 283 N ARG A 24 2.854 4.162 -0.815 1.00 0.00 N ATOM 284 CA ARG A 24 4.147 4.195 -0.161 1.00 0.00 C ATOM 285 C ARG A 24 4.488 5.634 0.191 1.00 0.00 C ATOM 286 O ARG A 24 4.467 6.510 -0.669 1.00 0.00 O ATOM 287 CB ARG A 24 5.218 3.579 -1.065 1.00 0.00 C ATOM 288 CG ARG A 24 6.557 3.365 -0.378 1.00 0.00 C ATOM 289 CD ARG A 24 7.315 2.197 -0.998 1.00 0.00 C ATOM 290 NE ARG A 24 7.495 2.351 -2.444 1.00 0.00 N ATOM 291 CZ ARG A 24 8.394 3.158 -3.008 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.257 3.829 -2.254 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.439 3.279 -4.330 1.00 0.00 N ATOM 0 H ARG A 24 2.716 4.885 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 24 4.111 3.605 0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.856 2.622 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.364 4.225 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.157 4.272 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.398 3.176 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.291 2.107 -0.521 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.776 1.271 -0.799 1.00 0.00 H new ATOM 0 HE ARG A 24 6.893 1.805 -3.060 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.234 3.728 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.943 4.445 -2.690 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.786 2.755 -4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.126 3.896 -4.763 1.00 0.00 H new ATOM 307 N ASN A 25 4.760 5.871 1.469 1.00 0.00 N ATOM 308 CA ASN A 25 5.076 7.209 1.976 1.00 0.00 C ATOM 309 C ASN A 25 3.895 8.155 1.777 1.00 0.00 C ATOM 310 O ASN A 25 4.068 9.364 1.639 1.00 0.00 O ATOM 311 CB ASN A 25 6.327 7.794 1.303 1.00 0.00 C ATOM 312 CG ASN A 25 7.561 6.937 1.497 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.919 6.580 2.615 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.228 6.610 0.400 1.00 0.00 N ATOM 0 H ASN A 25 4.769 5.145 2.185 1.00 0.00 H new ATOM 0 HA ASN A 25 5.280 7.107 3.042 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.137 7.911 0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.516 8.790 1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.072 6.041 0.467 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.897 6.927 -0.511 1.00 0.00 H new ATOM 321 N GLY A 26 2.696 7.591 1.787 1.00 0.00 N ATOM 322 CA GLY A 26 1.492 8.388 1.628 1.00 0.00 C ATOM 323 C GLY A 26 1.060 8.580 0.181 1.00 0.00 C ATOM 324 O GLY A 26 0.081 9.274 -0.081 1.00 0.00 O ATOM 0 H GLY A 26 2.533 6.591 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.680 7.913 2.178 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.654 9.366 2.080 1.00 0.00 H new