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 180:sc= 0.617 USER MOD Set 1.2: A 18 SER OG : rot 113:sc= 1.19 USER MOD Set 1.3: A 23 THR OG1 : rot 78:sc= -0.0332 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.116) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1 USER MOD Single : A 11 ASN : amide:sc= -0.0937 K(o=-0.094,f=-1.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.736! F(o=-1.6,f=-0.74!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.482 -2.939 -2.436 1.00 0.00 N ATOM 2 CA CYS A 1 3.375 -3.740 -1.943 1.00 0.00 C ATOM 3 C CYS A 1 2.768 -4.500 -3.124 1.00 0.00 C ATOM 4 O CYS A 1 2.422 -5.674 -2.999 1.00 0.00 O ATOM 5 CB CYS A 1 2.333 -2.882 -1.221 1.00 0.00 C ATOM 6 SG CYS A 1 2.962 -1.980 0.241 1.00 0.00 S ATOM 0 H3 CYS A 1 5.109 -2.689 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 1 3.740 -4.452 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.925 -2.160 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.509 -3.523 -0.908 1.00 0.00 H new ATOM 11 N GLY A 2 2.659 -3.800 -4.244 1.00 0.00 N ATOM 12 CA GLY A 2 2.100 -4.394 -5.446 1.00 0.00 C ATOM 13 C GLY A 2 0.571 -4.349 -5.421 1.00 0.00 C ATOM 14 O GLY A 2 -0.078 -4.622 -6.429 1.00 0.00 O ATOM 0 H GLY A 2 2.948 -2.827 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.469 -3.863 -6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.435 -5.427 -5.535 1.00 0.00 H new ATOM 18 N GLU A 3 0.040 -4.001 -4.258 1.00 0.00 N ATOM 19 CA GLU A 3 -1.400 -3.916 -4.088 1.00 0.00 C ATOM 20 C GLU A 3 -1.859 -2.459 -4.172 1.00 0.00 C ATOM 21 O GLU A 3 -1.036 -1.546 -4.210 1.00 0.00 O ATOM 22 CB GLU A 3 -1.835 -4.553 -2.767 1.00 0.00 C ATOM 23 CG GLU A 3 -1.781 -3.536 -1.624 1.00 0.00 C ATOM 24 CD GLU A 3 -1.971 -4.223 -0.270 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.359 -3.735 0.704 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.723 -5.221 -0.241 1.00 0.00 O ATOM 0 H GLU A 3 0.582 -3.775 -3.424 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.875 -4.473 -4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.848 -4.944 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.188 -5.399 -2.537 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.824 -3.015 -1.641 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.556 -2.783 -1.766 1.00 0.00 H new ATOM 33 N THR A 4 -3.173 -2.286 -4.198 1.00 0.00 N ATOM 34 CA THR A 4 -3.751 -0.955 -4.276 1.00 0.00 C ATOM 35 C THR A 4 -4.804 -0.766 -3.182 1.00 0.00 C ATOM 36 O THR A 4 -5.524 -1.703 -2.840 1.00 0.00 O ATOM 37 CB THR A 4 -4.303 -0.763 -5.690 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.193 -1.861 -5.869 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.237 -0.967 -6.768 1.00 0.00 C ATOM 0 H THR A 4 -3.853 -3.045 -4.166 1.00 0.00 H new ATOM 0 HA THR A 4 -3.000 -0.186 -4.097 1.00 0.00 H new ATOM 0 HB THR A 4 -4.724 0.238 -5.781 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.597 -1.813 -6.761 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.682 -0.819 -7.752 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.430 -0.248 -6.623 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.838 -1.979 -6.698 1.00 0.00 H new ATOM 47 N CYS A 5 -4.860 0.452 -2.663 1.00 0.00 N ATOM 48 CA CYS A 5 -5.812 0.776 -1.615 1.00 0.00 C ATOM 49 C CYS A 5 -6.964 1.565 -2.240 1.00 0.00 C ATOM 50 O CYS A 5 -7.309 2.646 -1.765 1.00 0.00 O ATOM 51 CB CYS A 5 -5.151 1.542 -0.467 1.00 0.00 C ATOM 52 SG CYS A 5 -4.756 3.290 -0.839 1.00 0.00 S ATOM 0 H CYS A 5 -4.261 1.226 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.199 -0.143 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.811 1.510 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.231 1.028 -0.187 1.00 0.00 H new ATOM 57 N VAL A 6 -7.527 0.995 -3.295 1.00 0.00 N ATOM 58 CA VAL A 6 -8.632 1.632 -3.989 1.00 0.00 C ATOM 59 C VAL A 6 -9.793 1.836 -3.013 1.00 0.00 C ATOM 60 O VAL A 6 -10.621 2.724 -3.205 1.00 0.00 O ATOM 61 CB VAL A 6 -9.023 0.808 -5.218 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.468 1.093 -5.633 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.059 1.062 -6.378 1.00 0.00 C ATOM 0 H VAL A 6 -7.238 0.098 -3.686 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.337 2.616 -4.354 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.954 -0.246 -4.950 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.720 0.495 -6.509 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.139 0.837 -4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.576 2.151 -5.873 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.360 0.464 -7.238 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.081 2.119 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.048 0.784 -6.079 1.00 0.00 H new ATOM 73 N GLY A 7 -9.814 0.999 -1.986 1.00 0.00 N ATOM 74 CA GLY A 7 -10.859 1.076 -0.979 1.00 0.00 C ATOM 75 C GLY A 7 -10.514 2.114 0.090 1.00 0.00 C ATOM 76 O GLY A 7 -11.405 2.734 0.669 1.00 0.00 O ATOM 0 H GLY A 7 -9.124 0.264 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.806 1.336 -1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.993 0.100 -0.513 1.00 0.00 H new ATOM 80 N GLY A 8 -9.204 2.233 0.349 1.00 0.00 N ATOM 81 CA GLY A 8 -8.732 3.213 1.312 1.00 0.00 C ATOM 82 C GLY A 8 -7.891 2.547 2.404 1.00 0.00 C ATOM 83 O GLY A 8 -7.627 3.149 3.443 1.00 0.00 O ATOM 0 H GLY A 8 -8.473 1.672 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.138 3.972 0.803 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.583 3.724 1.764 1.00 0.00 H new ATOM 87 N THR A 9 -7.493 1.313 2.130 1.00 0.00 N ATOM 88 CA THR A 9 -6.688 0.559 3.075 1.00 0.00 C ATOM 89 C THR A 9 -5.780 -0.425 2.335 1.00 0.00 C ATOM 90 O THR A 9 -5.983 -0.695 1.153 1.00 0.00 O ATOM 91 CB THR A 9 -7.634 -0.117 4.069 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.411 0.957 4.594 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.900 -0.676 5.289 1.00 0.00 C ATOM 0 H THR A 9 -7.713 0.817 1.267 1.00 0.00 H new ATOM 0 HA THR A 9 -6.019 1.213 3.635 1.00 0.00 H new ATOM 0 HB THR A 9 -8.171 -0.922 3.568 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.053 0.608 5.247 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.618 -1.145 5.962 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.168 -1.417 4.966 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.390 0.134 5.810 1.00 0.00 H new ATOM 101 N CYS A 10 -4.797 -0.936 3.063 1.00 0.00 N ATOM 102 CA CYS A 10 -3.857 -1.884 2.491 1.00 0.00 C ATOM 103 C CYS A 10 -3.979 -3.203 3.258 1.00 0.00 C ATOM 104 O CYS A 10 -4.150 -3.203 4.476 1.00 0.00 O ATOM 105 CB CYS A 10 -2.426 -1.344 2.509 1.00 0.00 C ATOM 106 SG CYS A 10 -2.146 0.122 1.450 1.00 0.00 S ATOM 0 H CYS A 10 -4.632 -0.711 4.044 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.099 -2.051 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.162 -1.089 3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.749 -2.138 2.193 1.00 0.00 H new ATOM 111 N ASN A 11 -3.885 -4.295 2.513 1.00 0.00 N ATOM 112 CA ASN A 11 -3.982 -5.617 3.107 1.00 0.00 C ATOM 113 C ASN A 11 -2.587 -6.091 3.518 1.00 0.00 C ATOM 114 O ASN A 11 -2.420 -6.699 4.574 1.00 0.00 O ATOM 115 CB ASN A 11 -4.551 -6.628 2.110 1.00 0.00 C ATOM 116 CG ASN A 11 -5.190 -7.814 2.835 1.00 0.00 C ATOM 117 OD1 ASN A 11 -5.670 -7.706 3.952 1.00 0.00 O ATOM 118 ND2 ASN A 11 -5.170 -8.948 2.141 1.00 0.00 N ATOM 0 H ASN A 11 -3.743 -4.291 1.503 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.644 -5.551 3.971 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.293 -6.142 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.756 -6.984 1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.572 -9.797 2.539 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.752 -8.969 1.211 1.00 0.00 H new ATOM 125 N THR A 12 -1.620 -5.794 2.662 1.00 0.00 N ATOM 126 CA THR A 12 -0.244 -6.182 2.922 1.00 0.00 C ATOM 127 C THR A 12 0.288 -5.460 4.162 1.00 0.00 C ATOM 128 O THR A 12 -0.036 -4.296 4.394 1.00 0.00 O ATOM 129 CB THR A 12 0.573 -5.903 1.659 1.00 0.00 C ATOM 130 OG1 THR A 12 0.142 -6.903 0.739 1.00 0.00 O ATOM 131 CG2 THR A 12 2.063 -6.192 1.851 1.00 0.00 C ATOM 0 H THR A 12 -1.762 -5.289 1.787 1.00 0.00 H new ATOM 0 HA THR A 12 -0.169 -7.246 3.146 1.00 0.00 H new ATOM 0 HB THR A 12 0.440 -4.863 1.363 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.621 -6.795 -0.109 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.597 -5.978 0.925 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.455 -5.564 2.650 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.199 -7.241 2.114 1.00 0.00 H new ATOM 139 N PRO A 13 1.111 -6.194 4.940 1.00 0.00 N ATOM 140 CA PRO A 13 1.490 -5.739 6.267 1.00 0.00 C ATOM 141 C PRO A 13 2.519 -4.608 6.185 1.00 0.00 C ATOM 142 O PRO A 13 3.519 -4.723 5.479 1.00 0.00 O ATOM 143 CB PRO A 13 2.023 -6.977 6.970 1.00 0.00 C ATOM 144 CG PRO A 13 2.368 -7.965 5.867 1.00 0.00 C ATOM 145 CD PRO A 13 1.504 -7.576 4.677 1.00 0.00 C ATOM 0 HA PRO A 13 0.654 -5.312 6.821 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.901 -6.738 7.570 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.278 -7.393 7.648 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.427 -7.915 5.614 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.163 -8.989 6.181 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.058 -7.659 3.742 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.633 -8.226 4.591 1.00 0.00 H new ATOM 153 N GLY A 14 2.237 -3.542 6.919 1.00 0.00 N ATOM 154 CA GLY A 14 3.124 -2.391 6.939 1.00 0.00 C ATOM 155 C GLY A 14 2.976 -1.562 5.662 1.00 0.00 C ATOM 156 O GLY A 14 3.798 -0.690 5.385 1.00 0.00 O ATOM 0 H GLY A 14 1.407 -3.451 7.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.901 -1.771 7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.156 -2.725 7.042 1.00 0.00 H new ATOM 160 N CYS A 15 1.922 -1.863 4.918 1.00 0.00 N ATOM 161 CA CYS A 15 1.655 -1.156 3.677 1.00 0.00 C ATOM 162 C CYS A 15 0.661 -0.031 3.969 1.00 0.00 C ATOM 163 O CYS A 15 -0.398 -0.267 4.550 1.00 0.00 O ATOM 164 CB CYS A 15 1.143 -2.101 2.587 1.00 0.00 C ATOM 165 SG CYS A 15 2.412 -3.213 1.878 1.00 0.00 S ATOM 0 H CYS A 15 1.243 -2.587 5.151 1.00 0.00 H new ATOM 0 HA CYS A 15 2.581 -0.730 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.338 -2.708 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.712 -1.505 1.783 1.00 0.00 H new ATOM 170 N THR A 16 1.037 1.170 3.554 1.00 0.00 N ATOM 171 CA THR A 16 0.191 2.333 3.763 1.00 0.00 C ATOM 172 C THR A 16 -0.679 2.590 2.531 1.00 0.00 C ATOM 173 O THR A 16 -0.281 2.276 1.410 1.00 0.00 O ATOM 174 CB THR A 16 1.094 3.514 4.127 1.00 0.00 C ATOM 175 OG1 THR A 16 2.084 3.522 3.102 1.00 0.00 O ATOM 176 CG2 THR A 16 1.889 3.270 5.411 1.00 0.00 C ATOM 0 H THR A 16 1.916 1.363 3.074 1.00 0.00 H new ATOM 0 HA THR A 16 -0.506 2.172 4.585 1.00 0.00 H new ATOM 0 HB THR A 16 0.488 4.413 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.711 4.258 3.259 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.513 4.138 5.623 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.200 3.107 6.240 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.521 2.391 5.286 1.00 0.00 H new ATOM 184 N CYS A 17 -1.849 3.157 2.781 1.00 0.00 N ATOM 185 CA CYS A 17 -2.779 3.460 1.705 1.00 0.00 C ATOM 186 C CYS A 17 -2.286 4.716 0.984 1.00 0.00 C ATOM 187 O CYS A 17 -2.562 5.833 1.417 1.00 0.00 O ATOM 188 CB CYS A 17 -4.209 3.623 2.223 1.00 0.00 C ATOM 189 SG CYS A 17 -5.425 4.157 0.964 1.00 0.00 S ATOM 0 H CYS A 17 -2.175 3.415 3.712 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.810 2.628 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.538 2.674 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.206 4.349 3.036 1.00 0.00 H new ATOM 194 N SER A 18 -1.566 4.490 -0.105 1.00 0.00 N ATOM 195 CA SER A 18 -1.135 5.584 -0.958 1.00 0.00 C ATOM 196 C SER A 18 -2.019 5.655 -2.205 1.00 0.00 C ATOM 197 O SER A 18 -1.546 5.434 -3.318 1.00 0.00 O ATOM 198 CB SER A 18 0.334 5.427 -1.356 1.00 0.00 C ATOM 199 OG SER A 18 1.210 6.061 -0.428 1.00 0.00 O ATOM 0 H SER A 18 -1.270 3.565 -0.416 1.00 0.00 H new ATOM 0 HA SER A 18 -1.233 6.514 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.581 4.367 -1.421 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.488 5.852 -2.348 1.00 0.00 H new ATOM 0 HG SER A 18 1.742 5.381 0.037 1.00 0.00 H new ATOM 205 N TRP A 19 -3.286 5.966 -1.976 1.00 0.00 N ATOM 206 CA TRP A 19 -4.267 5.943 -3.047 1.00 0.00 C ATOM 207 C TRP A 19 -3.585 6.439 -4.324 1.00 0.00 C ATOM 208 O TRP A 19 -2.687 7.278 -4.266 1.00 0.00 O ATOM 209 CB TRP A 19 -5.505 6.761 -2.674 1.00 0.00 C ATOM 210 CG TRP A 19 -6.830 6.080 -3.027 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.525 5.200 -2.294 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.595 6.262 -4.237 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.678 4.802 -2.941 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.721 5.469 -4.160 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.343 7.070 -5.360 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.685 5.406 -5.174 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.315 6.996 -6.364 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.455 6.203 -6.302 1.00 0.00 C ATOM 0 H TRP A 19 -3.656 6.235 -1.064 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.629 4.929 -3.217 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.486 6.962 -1.603 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.457 7.725 -3.181 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.222 4.846 -1.320 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.370 4.141 -2.589 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.468 7.698 -5.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.559 4.777 -5.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.169 7.597 -7.249 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.160 6.202 -7.120 1.00 0.00 H new ATOM 229 N PRO A 20 -4.050 5.886 -5.476 1.00 0.00 N ATOM 230 CA PRO A 20 -4.983 4.773 -5.449 1.00 0.00 C ATOM 231 C PRO A 20 -4.274 3.472 -5.069 1.00 0.00 C ATOM 232 O PRO A 20 -4.923 2.471 -4.771 1.00 0.00 O ATOM 233 CB PRO A 20 -5.591 4.735 -6.842 1.00 0.00 C ATOM 234 CG PRO A 20 -4.644 5.524 -7.731 1.00 0.00 C ATOM 235 CD PRO A 20 -3.700 6.304 -6.830 1.00 0.00 C ATOM 0 HA PRO A 20 -5.760 4.893 -4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.695 3.709 -7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.588 5.175 -6.845 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.083 4.853 -8.382 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.202 6.202 -8.377 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.658 6.078 -7.057 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.828 7.379 -6.958 1.00 0.00 H new ATOM 243 N VAL A 21 -2.951 3.528 -5.093 1.00 0.00 N ATOM 244 CA VAL A 21 -2.147 2.334 -4.897 1.00 0.00 C ATOM 245 C VAL A 21 -1.666 2.280 -3.445 1.00 0.00 C ATOM 246 O VAL A 21 -1.934 3.193 -2.665 1.00 0.00 O ATOM 247 CB VAL A 21 -1.000 2.303 -5.908 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.099 3.295 -5.522 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.435 0.888 -6.054 1.00 0.00 C ATOM 0 H VAL A 21 -2.415 4.382 -5.245 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.743 1.439 -5.075 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.399 2.606 -6.876 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.902 3.252 -6.258 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.314 4.303 -5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.493 3.037 -4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.379 0.894 -6.779 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.060 0.545 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.221 0.216 -6.398 1.00 0.00 H new ATOM 259 N CYS A 22 -0.964 1.203 -3.127 1.00 0.00 N ATOM 260 CA CYS A 22 -0.443 1.019 -1.783 1.00 0.00 C ATOM 261 C CYS A 22 1.048 1.363 -1.794 1.00 0.00 C ATOM 262 O CYS A 22 1.640 1.541 -2.858 1.00 0.00 O ATOM 263 CB CYS A 22 -0.697 -0.399 -1.267 1.00 0.00 C ATOM 264 SG CYS A 22 -2.282 -0.621 -0.381 1.00 0.00 S ATOM 0 H CYS A 22 -0.744 0.448 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.964 1.685 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.669 -1.088 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.118 -0.679 -0.600 1.00 0.00 H new ATOM 269 N THR A 23 1.612 1.447 -0.599 1.00 0.00 N ATOM 270 CA THR A 23 3.022 1.768 -0.457 1.00 0.00 C ATOM 271 C THR A 23 3.597 1.105 0.796 1.00 0.00 C ATOM 272 O THR A 23 2.849 0.650 1.660 1.00 0.00 O ATOM 273 CB THR A 23 3.164 3.291 -0.459 1.00 0.00 C ATOM 274 OG1 THR A 23 1.968 3.751 0.165 1.00 0.00 O ATOM 275 CG2 THR A 23 3.101 3.884 -1.868 1.00 0.00 C ATOM 0 H THR A 23 1.118 1.298 0.281 1.00 0.00 H new ATOM 0 HA THR A 23 3.603 1.373 -1.290 1.00 0.00 H new ATOM 0 HB THR A 23 4.109 3.568 0.009 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.043 3.641 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.207 4.967 -1.812 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.908 3.471 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.143 3.636 -2.325 1.00 0.00 H new ATOM 283 N ARG A 24 4.920 1.072 0.856 1.00 0.00 N ATOM 284 CA ARG A 24 5.603 0.473 1.990 1.00 0.00 C ATOM 285 C ARG A 24 6.841 1.294 2.358 1.00 0.00 C ATOM 286 O ARG A 24 7.748 1.455 1.544 1.00 0.00 O ATOM 287 CB ARG A 24 6.027 -0.964 1.680 1.00 0.00 C ATOM 288 CG ARG A 24 7.078 -1.453 2.679 1.00 0.00 C ATOM 289 CD ARG A 24 7.086 -2.981 2.764 1.00 0.00 C ATOM 290 NE ARG A 24 8.384 -3.452 3.296 1.00 0.00 N ATOM 291 CZ ARG A 24 8.733 -3.390 4.588 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.883 -2.876 5.488 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.932 -3.841 4.981 1.00 0.00 N ATOM 0 H ARG A 24 5.537 1.450 0.138 1.00 0.00 H new ATOM 0 HA ARG A 24 4.907 0.462 2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.156 -1.619 1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.429 -1.018 0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.063 -1.097 2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.873 -1.032 3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.275 -3.322 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.911 -3.409 1.777 1.00 0.00 H new ATOM 0 HE ARG A 24 9.055 -3.849 2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.970 -2.532 5.189 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.149 -2.829 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.579 -4.232 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.197 -3.794 5.965 1.00 0.00 H new ATOM 307 N ASN A 25 6.837 1.791 3.586 1.00 0.00 N ATOM 308 CA ASN A 25 7.948 2.592 4.072 1.00 0.00 C ATOM 309 C ASN A 25 8.145 3.797 3.150 1.00 0.00 C ATOM 310 O ASN A 25 9.231 4.371 3.097 1.00 0.00 O ATOM 311 CB ASN A 25 9.248 1.784 4.079 1.00 0.00 C ATOM 312 CG ASN A 25 10.335 2.501 4.881 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.493 2.035 6.116 1.00 0.00 O flip ATOM 314 ND2 ASN A 25 10.988 3.418 4.410 1.00 0.00 N flip ATOM 0 H ASN A 25 6.083 1.655 4.259 1.00 0.00 H new ATOM 0 HA ASN A 25 7.715 2.910 5.088 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.065 0.798 4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.589 1.628 3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.816 3.728 3.453 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.706 3.875 4.973 1.00 0.00 H new ATOM 321 N GLY A 26 7.077 4.144 2.447 1.00 0.00 N ATOM 322 CA GLY A 26 7.119 5.271 1.530 1.00 0.00 C ATOM 323 C GLY A 26 7.688 4.852 0.173 1.00 0.00 C ATOM 324 O GLY A 26 8.209 5.684 -0.568 1.00 0.00 O ATOM 0 H GLY A 26 6.178 3.665 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.115 5.675 1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.730 6.067 1.955 1.00 0.00 H new ATOM 328 N LEU A 27 7.570 3.563 -0.110 1.00 0.00 N ATOM 329 CA LEU A 27 8.066 3.025 -1.365 1.00 0.00 C ATOM 330 C LEU A 27 7.151 1.888 -1.824 1.00 0.00 C ATOM 331 O LEU A 27 6.869 0.966 -1.060 1.00 0.00 O ATOM 332 CB LEU A 27 9.534 2.615 -1.229 1.00 0.00 C ATOM 333 CG LEU A 27 10.470 3.666 -0.627 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.765 3.023 -0.126 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.739 4.795 -1.624 1.00 0.00 C ATOM 0 H LEU A 27 7.138 2.876 0.508 1.00 0.00 H new ATOM 0 HA LEU A 27 8.042 3.788 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.584 1.717 -0.614 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.909 2.346 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 27 9.976 4.110 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.413 3.791 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.531 2.283 0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.275 2.536 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.407 5.528 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.204 4.385 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.798 5.277 -1.891 1.00 0.00 H new ATOM 347 N PRO A 28 6.704 1.993 -3.094 1.00 0.00 N ATOM 348 CA PRO A 28 5.639 1.136 -3.586 1.00 0.00 C ATOM 349 C PRO A 28 6.152 -0.282 -3.847 1.00 0.00 C ATOM 350 O PRO A 28 6.386 -0.660 -4.994 1.00 0.00 O ATOM 351 CB PRO A 28 5.129 1.824 -4.842 1.00 0.00 C ATOM 352 CG PRO A 28 6.234 2.777 -5.271 1.00 0.00 C ATOM 353 CD PRO A 28 7.030 3.081 -4.011 1.00 0.00 C ATOM 0 HA PRO A 28 4.834 1.009 -2.863 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.913 1.098 -5.625 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.203 2.363 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.867 2.324 -6.034 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.819 3.689 -5.701 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.100 3.117 -4.218 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.753 4.048 -3.592 1.00 0.00 H new ATOM 361 N VAL A 29 6.311 -1.028 -2.763 1.00 0.00 N ATOM 362 CA VAL A 29 6.792 -2.396 -2.860 1.00 0.00 C ATOM 363 C VAL A 29 5.735 -3.344 -2.291 1.00 0.00 C ATOM 364 O VAL A 29 6.069 -4.396 -1.747 1.00 0.00 O ATOM 365 CB VAL A 29 8.148 -2.524 -2.164 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.200 -1.646 -2.845 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.034 -2.189 -0.676 1.00 0.00 C ATOM 0 H VAL A 29 6.115 -0.711 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 29 6.950 -2.673 -3.902 1.00 0.00 H new ATOM 0 HB VAL A 29 8.472 -3.561 -2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.154 -1.756 -2.330 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.311 -1.952 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.885 -0.603 -2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.012 -2.288 -0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.677 -1.166 -0.560 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.332 -2.874 -0.201 1.00 0.00 H new