USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 66:sc= 0.585 USER MOD Set 1.2: A 18 SER OG : rot -143:sc= 1.03 USER MOD Set 1.3: A 23 THR OG1 : rot -110:sc= 1.73 USER MOD Single : A 1 CYS N :NH3+ 177:sc= 0.0848 (180deg=0.0672) 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=-0.00919 F(o=-1.6!,f=-0.0092) USER MOD Single : A 12 THR OG1 : rot 96:sc= 1.25 USER MOD Single : A 25 ASN : amide:sc= -0.0301 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.980 2.057 -5.681 1.00 0.00 N ATOM 2 CA CYS A 1 4.339 0.648 -5.595 1.00 0.00 C ATOM 3 C CYS A 1 3.896 -0.092 -6.843 1.00 0.00 C ATOM 4 O CYS A 1 4.453 -1.130 -7.183 1.00 0.00 O ATOM 5 CB CYS A 1 3.698 0.018 -4.349 1.00 0.00 C ATOM 6 SG CYS A 1 3.844 1.074 -2.873 1.00 0.00 S ATOM 0 H3 CYS A 1 4.245 2.537 -4.797 1.00 0.00 H new ATOM 0 HA CYS A 1 5.423 0.569 -5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.644 -0.178 -4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.170 -0.944 -4.150 1.00 0.00 H new ATOM 11 N GLY A 2 2.868 0.440 -7.506 1.00 0.00 N ATOM 12 CA GLY A 2 2.341 -0.208 -8.691 1.00 0.00 C ATOM 13 C GLY A 2 1.745 -1.541 -8.314 1.00 0.00 C ATOM 14 O GLY A 2 1.782 -2.504 -9.075 1.00 0.00 O ATOM 0 H GLY A 2 2.395 1.304 -7.242 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.583 0.422 -9.156 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.134 -0.347 -9.425 1.00 0.00 H new ATOM 18 N GLU A 3 1.225 -1.577 -7.098 1.00 0.00 N ATOM 19 CA GLU A 3 0.642 -2.773 -6.536 1.00 0.00 C ATOM 20 C GLU A 3 -0.741 -2.480 -5.978 1.00 0.00 C ATOM 21 O GLU A 3 -1.021 -1.360 -5.545 1.00 0.00 O ATOM 22 CB GLU A 3 1.544 -3.291 -5.417 1.00 0.00 C ATOM 23 CG GLU A 3 1.082 -4.605 -4.835 1.00 0.00 C ATOM 24 CD GLU A 3 1.876 -5.043 -3.627 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.765 -4.290 -3.169 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.604 -6.144 -3.124 1.00 0.00 O ATOM 0 H GLU A 3 1.198 -0.771 -6.474 1.00 0.00 H new ATOM 0 HA GLU A 3 0.549 -3.525 -7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.557 -3.409 -5.802 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.589 -2.546 -4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.031 -4.521 -4.558 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.148 -5.376 -5.602 1.00 0.00 H new ATOM 33 N THR A 4 -1.589 -3.491 -5.972 1.00 0.00 N ATOM 34 CA THR A 4 -2.932 -3.354 -5.444 1.00 0.00 C ATOM 35 C THR A 4 -3.097 -4.176 -4.180 1.00 0.00 C ATOM 36 O THR A 4 -2.605 -5.299 -4.098 1.00 0.00 O ATOM 37 CB THR A 4 -4.006 -3.807 -6.442 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.686 -5.111 -6.945 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.147 -2.823 -7.594 1.00 0.00 C ATOM 0 H THR A 4 -1.369 -4.421 -6.329 1.00 0.00 H new ATOM 0 HA THR A 4 -3.066 -2.292 -5.237 1.00 0.00 H new ATOM 0 HB THR A 4 -4.960 -3.844 -5.916 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.376 -5.395 -7.580 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.916 -3.175 -8.281 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.429 -1.845 -7.205 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.197 -2.743 -8.123 1.00 0.00 H new ATOM 47 N CYS A 5 -3.826 -3.642 -3.221 1.00 0.00 N ATOM 48 CA CYS A 5 -4.079 -4.371 -1.989 1.00 0.00 C ATOM 49 C CYS A 5 -5.558 -4.648 -1.869 1.00 0.00 C ATOM 50 O CYS A 5 -6.177 -4.428 -0.831 1.00 0.00 O ATOM 51 CB CYS A 5 -3.550 -3.643 -0.749 1.00 0.00 C ATOM 52 SG CYS A 5 -4.378 -2.075 -0.336 1.00 0.00 S ATOM 0 H CYS A 5 -4.251 -2.716 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.532 -5.313 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.635 -4.313 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.488 -3.444 -0.893 1.00 0.00 H new ATOM 57 N VAL A 6 -6.115 -5.143 -2.961 1.00 0.00 N ATOM 58 CA VAL A 6 -7.527 -5.479 -3.025 1.00 0.00 C ATOM 59 C VAL A 6 -7.866 -6.486 -1.931 1.00 0.00 C ATOM 60 O VAL A 6 -8.961 -6.473 -1.372 1.00 0.00 O ATOM 61 CB VAL A 6 -7.910 -6.055 -4.405 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.420 -6.135 -4.553 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.307 -5.220 -5.524 1.00 0.00 C ATOM 0 H VAL A 6 -5.604 -5.323 -3.825 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.099 -4.564 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.505 -7.064 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.668 -6.544 -5.533 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.828 -6.782 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.848 -5.137 -4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.590 -5.644 -6.487 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.678 -4.197 -5.455 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.221 -5.219 -5.433 1.00 0.00 H new ATOM 73 N GLY A 7 -6.895 -7.336 -1.611 1.00 0.00 N ATOM 74 CA GLY A 7 -7.078 -8.317 -0.563 1.00 0.00 C ATOM 75 C GLY A 7 -6.503 -7.844 0.761 1.00 0.00 C ATOM 76 O GLY A 7 -6.218 -8.654 1.643 1.00 0.00 O ATOM 0 H GLY A 7 -5.981 -7.360 -2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.141 -8.527 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.599 -9.252 -0.853 1.00 0.00 H new ATOM 80 N GLY A 8 -6.328 -6.527 0.894 1.00 0.00 N ATOM 81 CA GLY A 8 -5.789 -5.953 2.115 1.00 0.00 C ATOM 82 C GLY A 8 -4.389 -6.436 2.417 1.00 0.00 C ATOM 83 O GLY A 8 -4.050 -6.694 3.571 1.00 0.00 O ATOM 0 H GLY A 8 -6.553 -5.845 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.784 -4.866 2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.444 -6.204 2.950 1.00 0.00 H new ATOM 87 N THR A 9 -3.574 -6.567 1.383 1.00 0.00 N ATOM 88 CA THR A 9 -2.210 -7.039 1.550 1.00 0.00 C ATOM 89 C THR A 9 -1.284 -6.434 0.503 1.00 0.00 C ATOM 90 O THR A 9 -1.683 -6.227 -0.641 1.00 0.00 O ATOM 91 CB THR A 9 -2.152 -8.575 1.461 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.330 -9.070 0.802 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.034 -9.202 2.842 1.00 0.00 C ATOM 0 H THR A 9 -3.833 -6.353 0.420 1.00 0.00 H new ATOM 0 HA THR A 9 -1.874 -6.723 2.537 1.00 0.00 H new ATOM 0 HB THR A 9 -1.268 -8.849 0.886 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.287 -10.048 0.747 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.995 -10.287 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.124 -8.847 3.326 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.898 -8.921 3.444 1.00 0.00 H new ATOM 101 N CYS A 10 -0.051 -6.154 0.908 1.00 0.00 N ATOM 102 CA CYS A 10 0.945 -5.580 0.012 1.00 0.00 C ATOM 103 C CYS A 10 2.261 -6.329 0.151 1.00 0.00 C ATOM 104 O CYS A 10 2.717 -6.606 1.263 1.00 0.00 O ATOM 105 CB CYS A 10 1.170 -4.096 0.310 1.00 0.00 C ATOM 106 SG CYS A 10 -0.308 -3.049 0.107 1.00 0.00 S ATOM 0 H CYS A 10 0.284 -6.317 1.858 1.00 0.00 H new ATOM 0 HA CYS A 10 0.572 -5.674 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.533 -3.995 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.957 -3.722 -0.346 1.00 0.00 H new ATOM 111 N ASN A 11 2.855 -6.660 -0.979 1.00 0.00 N ATOM 112 CA ASN A 11 4.117 -7.378 -1.017 1.00 0.00 C ATOM 113 C ASN A 11 5.282 -6.406 -0.960 1.00 0.00 C ATOM 114 O ASN A 11 6.320 -6.708 -0.369 1.00 0.00 O ATOM 115 CB ASN A 11 4.226 -8.244 -2.280 1.00 0.00 C ATOM 116 CG ASN A 11 3.294 -9.448 -2.273 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.408 -9.522 -1.290 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 3.367 -10.306 -3.152 1.00 0.00 N flip ATOM 0 H ASN A 11 2.476 -6.439 -1.900 1.00 0.00 H new ATOM 0 HA ASN A 11 4.152 -8.033 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.006 -7.629 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.254 -8.591 -2.386 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.061 -10.218 -3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.733 -11.105 -3.138 1.00 0.00 H new ATOM 125 N THR A 12 5.114 -5.238 -1.580 1.00 0.00 N ATOM 126 CA THR A 12 6.166 -4.234 -1.594 1.00 0.00 C ATOM 127 C THR A 12 6.469 -3.748 -0.178 1.00 0.00 C ATOM 128 O THR A 12 5.600 -3.184 0.496 1.00 0.00 O ATOM 129 CB THR A 12 5.796 -3.018 -2.450 1.00 0.00 C ATOM 130 OG1 THR A 12 5.146 -3.434 -3.658 1.00 0.00 O ATOM 131 CG2 THR A 12 7.047 -2.231 -2.806 1.00 0.00 C ATOM 0 H THR A 12 4.264 -4.969 -2.075 1.00 0.00 H new ATOM 0 HA THR A 12 7.043 -4.716 -2.026 1.00 0.00 H new ATOM 0 HB THR A 12 5.117 -2.389 -1.874 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.174 -3.390 -3.539 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.774 -1.369 -3.414 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.535 -1.891 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.731 -2.869 -3.367 1.00 0.00 H new ATOM 139 N PRO A 13 7.703 -3.959 0.297 1.00 0.00 N ATOM 140 CA PRO A 13 8.105 -3.544 1.636 1.00 0.00 C ATOM 141 C PRO A 13 8.094 -2.033 1.799 1.00 0.00 C ATOM 142 O PRO A 13 8.862 -1.316 1.156 1.00 0.00 O ATOM 143 CB PRO A 13 9.530 -4.082 1.783 1.00 0.00 C ATOM 144 CG PRO A 13 9.689 -5.085 0.691 1.00 0.00 C ATOM 145 CD PRO A 13 8.797 -4.623 -0.423 1.00 0.00 C ATOM 0 HA PRO A 13 7.418 -3.923 2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.264 -3.281 1.691 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.678 -4.539 2.761 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.727 -5.144 0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.406 -6.081 1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.312 -3.939 -1.098 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.438 -5.456 -1.027 1.00 0.00 H new ATOM 153 N GLY A 14 7.210 -1.560 2.658 1.00 0.00 N ATOM 154 CA GLY A 14 7.096 -0.140 2.903 1.00 0.00 C ATOM 155 C GLY A 14 5.809 0.417 2.350 1.00 0.00 C ATOM 156 O GLY A 14 5.464 1.573 2.589 1.00 0.00 O ATOM 0 H GLY A 14 6.564 -2.139 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.144 0.050 3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.942 0.377 2.449 1.00 0.00 H new ATOM 160 N CYS A 15 5.099 -0.407 1.600 1.00 0.00 N ATOM 161 CA CYS A 15 3.842 0.016 1.008 1.00 0.00 C ATOM 162 C CYS A 15 2.660 -0.302 1.914 1.00 0.00 C ATOM 163 O CYS A 15 2.421 -1.455 2.275 1.00 0.00 O ATOM 164 CB CYS A 15 3.671 -0.619 -0.369 1.00 0.00 C ATOM 165 SG CYS A 15 4.914 -0.043 -1.571 1.00 0.00 S ATOM 0 H CYS A 15 5.369 -1.367 1.387 1.00 0.00 H new ATOM 0 HA CYS A 15 3.869 1.099 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.738 -1.703 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.674 -0.393 -0.747 1.00 0.00 H new ATOM 170 N THR A 16 1.924 0.739 2.266 1.00 0.00 N ATOM 171 CA THR A 16 0.755 0.622 3.111 1.00 0.00 C ATOM 172 C THR A 16 -0.485 0.387 2.264 1.00 0.00 C ATOM 173 O THR A 16 -0.599 0.921 1.162 1.00 0.00 O ATOM 174 CB THR A 16 0.565 1.896 3.953 1.00 0.00 C ATOM 175 OG1 THR A 16 0.875 3.057 3.165 1.00 0.00 O ATOM 176 CG2 THR A 16 1.452 1.865 5.188 1.00 0.00 C ATOM 0 H THR A 16 2.125 1.694 1.970 1.00 0.00 H new ATOM 0 HA THR A 16 0.903 -0.226 3.779 1.00 0.00 H new ATOM 0 HB THR A 16 -0.476 1.942 4.273 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.222 3.144 2.440 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.301 2.776 5.768 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.195 0.999 5.799 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.497 1.798 4.884 1.00 0.00 H new ATOM 184 N CYS A 17 -1.412 -0.410 2.763 1.00 0.00 N ATOM 185 CA CYS A 17 -2.622 -0.683 2.014 1.00 0.00 C ATOM 186 C CYS A 17 -3.560 0.516 2.036 1.00 0.00 C ATOM 187 O CYS A 17 -3.812 1.119 3.079 1.00 0.00 O ATOM 188 CB CYS A 17 -3.349 -1.919 2.542 1.00 0.00 C ATOM 189 SG CYS A 17 -4.878 -2.323 1.623 1.00 0.00 S ATOM 0 H CYS A 17 -1.352 -0.873 3.670 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.321 -0.879 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.673 -2.773 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.597 -1.762 3.592 1.00 0.00 H new ATOM 194 N SER A 18 -4.073 0.831 0.871 1.00 0.00 N ATOM 195 CA SER A 18 -5.002 1.921 0.673 1.00 0.00 C ATOM 196 C SER A 18 -5.930 1.495 -0.447 1.00 0.00 C ATOM 197 O SER A 18 -5.838 1.991 -1.571 1.00 0.00 O ATOM 198 CB SER A 18 -4.255 3.209 0.322 1.00 0.00 C ATOM 199 OG SER A 18 -3.277 3.504 1.308 1.00 0.00 O ATOM 0 H SER A 18 -3.852 0.325 0.013 1.00 0.00 H new ATOM 0 HA SER A 18 -5.568 2.132 1.580 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.777 3.105 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.961 4.036 0.244 1.00 0.00 H new ATOM 0 HG SER A 18 -3.232 4.473 1.445 1.00 0.00 H new ATOM 205 N TRP A 19 -6.754 0.493 -0.119 1.00 0.00 N ATOM 206 CA TRP A 19 -7.684 -0.145 -1.050 1.00 0.00 C ATOM 207 C TRP A 19 -8.154 0.783 -2.170 1.00 0.00 C ATOM 208 O TRP A 19 -8.596 1.907 -1.925 1.00 0.00 O ATOM 209 CB TRP A 19 -8.901 -0.708 -0.306 1.00 0.00 C ATOM 210 CG TRP A 19 -9.563 -1.808 -1.075 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.359 -3.147 -0.925 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.487 -1.660 -2.157 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.102 -3.842 -1.846 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.804 -2.950 -2.614 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.076 -0.558 -2.782 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.683 -3.167 -3.672 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.942 -0.773 -3.831 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.238 -2.066 -4.268 1.00 0.00 C ATOM 0 H TRP A 19 -6.792 0.097 0.820 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.126 -0.956 -1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.589 -1.083 0.669 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.619 0.092 -0.126 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.708 -3.596 -0.189 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.128 -4.857 -1.943 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.856 0.445 -2.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.918 -4.166 -4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.400 0.072 -4.324 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.920 -2.201 -5.095 1.00 0.00 H new ATOM 229 N PRO A 20 -8.056 0.309 -3.425 1.00 0.00 N ATOM 230 CA PRO A 20 -7.541 -1.018 -3.752 1.00 0.00 C ATOM 231 C PRO A 20 -6.078 -1.007 -4.183 1.00 0.00 C ATOM 232 O PRO A 20 -5.644 -1.882 -4.925 1.00 0.00 O ATOM 233 CB PRO A 20 -8.416 -1.385 -4.947 1.00 0.00 C ATOM 234 CG PRO A 20 -8.659 -0.084 -5.656 1.00 0.00 C ATOM 235 CD PRO A 20 -8.454 1.026 -4.643 1.00 0.00 C ATOM 0 HA PRO A 20 -7.574 -1.700 -2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.917 -2.103 -5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.352 -1.842 -4.627 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.973 0.030 -6.495 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.670 -0.051 -6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.684 1.727 -4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.366 1.603 -4.489 1.00 0.00 H new ATOM 243 N VAL A 21 -5.329 -0.008 -3.753 1.00 0.00 N ATOM 244 CA VAL A 21 -3.934 0.110 -4.164 1.00 0.00 C ATOM 245 C VAL A 21 -2.969 0.336 -3.002 1.00 0.00 C ATOM 246 O VAL A 21 -3.305 0.962 -2.003 1.00 0.00 O ATOM 247 CB VAL A 21 -3.782 1.249 -5.189 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.132 0.757 -6.585 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.681 2.415 -4.808 1.00 0.00 C ATOM 0 H VAL A 21 -5.654 0.728 -3.126 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.666 -0.847 -4.611 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.745 1.583 -5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.019 1.574 -7.298 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.465 -0.060 -6.861 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.163 0.403 -6.598 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.567 3.216 -5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.719 2.084 -4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.402 2.782 -3.820 1.00 0.00 H new ATOM 259 N CYS A 22 -1.759 -0.183 -3.156 1.00 0.00 N ATOM 260 CA CYS A 22 -0.723 -0.043 -2.143 1.00 0.00 C ATOM 261 C CYS A 22 -0.009 1.298 -2.292 1.00 0.00 C ATOM 262 O CYS A 22 0.532 1.616 -3.356 1.00 0.00 O ATOM 263 CB CYS A 22 0.275 -1.203 -2.246 1.00 0.00 C ATOM 264 SG CYS A 22 -0.467 -2.832 -1.907 1.00 0.00 S ATOM 0 H CYS A 22 -1.469 -0.709 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.189 -0.073 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.709 -1.211 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.092 -1.032 -1.545 1.00 0.00 H new ATOM 269 N THR A 23 -0.018 2.084 -1.225 1.00 0.00 N ATOM 270 CA THR A 23 0.616 3.389 -1.224 1.00 0.00 C ATOM 271 C THR A 23 1.990 3.330 -0.574 1.00 0.00 C ATOM 272 O THR A 23 2.216 2.576 0.364 1.00 0.00 O ATOM 273 CB THR A 23 -0.241 4.433 -0.481 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.613 3.933 0.812 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.490 4.776 -1.277 1.00 0.00 C ATOM 0 H THR A 23 -0.463 1.835 -0.342 1.00 0.00 H new ATOM 0 HA THR A 23 0.719 3.689 -2.267 1.00 0.00 H new ATOM 0 HB THR A 23 0.353 5.339 -0.362 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.573 3.737 0.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.078 5.514 -0.732 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.203 5.184 -2.246 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.086 3.875 -1.425 1.00 0.00 H new ATOM 283 N ARG A 24 2.896 4.151 -1.059 1.00 0.00 N ATOM 284 CA ARG A 24 4.231 4.220 -0.509 1.00 0.00 C ATOM 285 C ARG A 24 4.409 5.591 0.116 1.00 0.00 C ATOM 286 O ARG A 24 4.390 6.601 -0.583 1.00 0.00 O ATOM 287 CB ARG A 24 5.272 3.980 -1.602 1.00 0.00 C ATOM 288 CG ARG A 24 6.693 3.845 -1.081 1.00 0.00 C ATOM 289 CD ARG A 24 7.651 3.471 -2.200 1.00 0.00 C ATOM 290 NE ARG A 24 7.307 2.183 -2.805 1.00 0.00 N ATOM 291 CZ ARG A 24 7.887 1.696 -3.902 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.830 2.394 -4.527 1.00 0.00 N ATOM 293 NH2 ARG A 24 7.522 0.509 -4.375 1.00 0.00 N ATOM 0 H ARG A 24 2.729 4.785 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 24 4.369 3.447 0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.008 3.074 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.233 4.804 -2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.008 4.784 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.727 3.086 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.636 4.247 -2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.667 3.428 -1.809 1.00 0.00 H new ATOM 0 HE ARG A 24 6.579 1.624 -2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.112 3.306 -4.167 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.271 2.018 -5.366 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.798 -0.029 -3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.966 0.136 -5.214 1.00 0.00 H new ATOM 307 N ASN A 25 4.535 5.618 1.435 1.00 0.00 N ATOM 308 CA ASN A 25 4.676 6.868 2.181 1.00 0.00 C ATOM 309 C ASN A 25 3.454 7.758 1.966 1.00 0.00 C ATOM 310 O ASN A 25 3.556 8.982 1.964 1.00 0.00 O ATOM 311 CB ASN A 25 5.950 7.627 1.777 1.00 0.00 C ATOM 312 CG ASN A 25 7.216 6.827 2.009 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.483 6.366 3.115 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.012 6.667 0.962 1.00 0.00 N ATOM 0 H ASN A 25 4.543 4.782 2.019 1.00 0.00 H new ATOM 0 HA ASN A 25 4.754 6.611 3.237 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.886 7.898 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.006 8.557 2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.883 6.145 1.059 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.754 7.066 0.059 1.00 0.00 H new ATOM 321 N GLY A 26 2.295 7.130 1.801 1.00 0.00 N ATOM 322 CA GLY A 26 1.067 7.878 1.607 1.00 0.00 C ATOM 323 C GLY A 26 0.675 8.067 0.148 1.00 0.00 C ATOM 324 O GLY A 26 -0.473 8.398 -0.142 1.00 0.00 O ATOM 0 H GLY A 26 2.184 6.116 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.257 7.365 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.174 8.858 2.073 1.00 0.00 H new ATOM 328 N LEU A 27 1.606 7.864 -0.778 1.00 0.00 N ATOM 329 CA LEU A 27 1.297 8.036 -2.197 1.00 0.00 C ATOM 330 C LEU A 27 1.614 6.764 -2.977 1.00 0.00 C ATOM 331 O LEU A 27 2.662 6.157 -2.790 1.00 0.00 O ATOM 332 CB LEU A 27 2.042 9.241 -2.799 1.00 0.00 C ATOM 333 CG LEU A 27 3.573 9.200 -2.730 1.00 0.00 C ATOM 334 CD1 LEU A 27 4.172 10.082 -3.815 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.068 9.658 -1.365 1.00 0.00 C ATOM 0 H LEU A 27 2.567 7.585 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 27 0.228 8.236 -2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.750 9.336 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.701 10.142 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 27 3.891 8.169 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.260 10.044 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.850 9.725 -4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.836 11.110 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.157 9.620 -1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.737 10.680 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.665 9.002 -0.593 1.00 0.00 H new ATOM 347 N PRO A 28 0.696 6.330 -3.851 1.00 0.00 N ATOM 348 CA PRO A 28 0.868 5.109 -4.644 1.00 0.00 C ATOM 349 C PRO A 28 2.053 5.167 -5.601 1.00 0.00 C ATOM 350 O PRO A 28 1.989 5.796 -6.655 1.00 0.00 O ATOM 351 CB PRO A 28 -0.439 4.989 -5.432 1.00 0.00 C ATOM 352 CG PRO A 28 -1.408 5.878 -4.730 1.00 0.00 C ATOM 353 CD PRO A 28 -0.593 6.981 -4.123 1.00 0.00 C ATOM 0 HA PRO A 28 1.076 4.257 -3.997 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.303 5.298 -6.468 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.793 3.958 -5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.147 6.276 -5.426 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.955 5.330 -3.963 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.483 7.824 -4.805 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.051 7.366 -3.212 1.00 0.00 H new ATOM 361 N VAL A 29 3.124 4.479 -5.227 1.00 0.00 N ATOM 362 CA VAL A 29 4.335 4.413 -6.044 1.00 0.00 C ATOM 363 C VAL A 29 4.868 2.982 -6.010 1.00 0.00 C ATOM 364 O VAL A 29 6.041 2.716 -6.260 1.00 0.00 O ATOM 365 CB VAL A 29 5.441 5.386 -5.545 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.519 5.579 -6.603 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.858 6.732 -5.142 1.00 0.00 C ATOM 0 H VAL A 29 3.181 3.953 -4.355 1.00 0.00 H new ATOM 0 HA VAL A 29 4.074 4.713 -7.059 1.00 0.00 H new ATOM 0 HB VAL A 29 5.895 4.933 -4.664 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.279 6.264 -6.227 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.979 4.618 -6.834 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.072 5.994 -7.507 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.659 7.387 -4.798 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.361 7.185 -6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.136 6.590 -4.338 1.00 0.00 H new TER 377 VAL A 29