USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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= 0.956 USER MOD Set 1.2: A 23 THR OG1 : rot 77:sc= -0.239 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.124) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -63:sc= 0.063 USER MOD Single : A 25 ASN : amide:sc= -1.59 X(o=-1.6,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.520 -2.937 -2.464 1.00 0.00 N ATOM 2 CA CYS A 1 3.411 -3.743 -1.983 1.00 0.00 C ATOM 3 C CYS A 1 2.798 -4.478 -3.177 1.00 0.00 C ATOM 4 O CYS A 1 2.469 -5.659 -3.081 1.00 0.00 O ATOM 5 CB CYS A 1 2.376 -2.896 -1.241 1.00 0.00 C ATOM 6 SG CYS A 1 3.011 -2.032 0.242 1.00 0.00 S ATOM 0 H3 CYS A 1 5.150 -2.705 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 1 3.775 -4.471 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.972 -2.155 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.548 -3.539 -0.943 1.00 0.00 H new ATOM 11 N GLY A 2 2.664 -3.749 -4.274 1.00 0.00 N ATOM 12 CA GLY A 2 2.096 -4.316 -5.485 1.00 0.00 C ATOM 13 C GLY A 2 0.567 -4.291 -5.439 1.00 0.00 C ATOM 14 O GLY A 2 -0.093 -4.561 -6.441 1.00 0.00 O ATOM 0 H GLY A 2 2.939 -2.770 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.446 -3.756 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.443 -5.342 -5.607 1.00 0.00 H new ATOM 18 N GLU A 3 0.048 -3.963 -4.264 1.00 0.00 N ATOM 19 CA GLU A 3 -1.391 -3.899 -4.073 1.00 0.00 C ATOM 20 C GLU A 3 -1.870 -2.447 -4.135 1.00 0.00 C ATOM 21 O GLU A 3 -1.061 -1.521 -4.101 1.00 0.00 O ATOM 22 CB GLU A 3 -1.799 -4.555 -2.753 1.00 0.00 C ATOM 23 CG GLU A 3 -1.634 -3.583 -1.583 1.00 0.00 C ATOM 24 CD GLU A 3 -1.952 -4.268 -0.252 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.410 -3.797 0.771 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.729 -5.246 -0.289 1.00 0.00 O ATOM 0 H GLU A 3 0.599 -3.739 -3.435 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.870 -4.454 -4.879 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.836 -4.885 -2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.191 -5.443 -2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.614 -3.200 -1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.293 -2.726 -1.722 1.00 0.00 H new ATOM 33 N THR A 4 -3.183 -2.294 -4.225 1.00 0.00 N ATOM 34 CA THR A 4 -3.779 -0.971 -4.292 1.00 0.00 C ATOM 35 C THR A 4 -4.860 -0.818 -3.219 1.00 0.00 C ATOM 36 O THR A 4 -5.579 -1.770 -2.917 1.00 0.00 O ATOM 37 CB THR A 4 -4.301 -0.758 -5.714 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.352 -1.712 -5.845 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.285 -1.176 -6.779 1.00 0.00 C ATOM 0 H THR A 4 -3.851 -3.065 -4.253 1.00 0.00 H new ATOM 0 HA THR A 4 -3.043 -0.195 -4.081 1.00 0.00 H new ATOM 0 HB THR A 4 -4.561 0.292 -5.851 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.748 -1.642 -6.739 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.705 -1.004 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.375 -0.588 -6.664 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.050 -2.234 -6.663 1.00 0.00 H new ATOM 47 N CYS A 5 -4.941 0.386 -2.673 1.00 0.00 N ATOM 48 CA CYS A 5 -5.922 0.676 -1.641 1.00 0.00 C ATOM 49 C CYS A 5 -7.052 1.494 -2.268 1.00 0.00 C ATOM 50 O CYS A 5 -7.351 2.597 -1.814 1.00 0.00 O ATOM 51 CB CYS A 5 -5.291 1.396 -0.447 1.00 0.00 C ATOM 52 SG CYS A 5 -4.757 3.114 -0.782 1.00 0.00 S ATOM 0 H CYS A 5 -4.343 1.173 -2.926 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.326 -0.257 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.009 1.407 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.429 0.822 -0.109 1.00 0.00 H new ATOM 57 N VAL A 6 -7.650 0.921 -3.303 1.00 0.00 N ATOM 58 CA VAL A 6 -8.741 1.583 -3.997 1.00 0.00 C ATOM 59 C VAL A 6 -9.882 1.846 -3.012 1.00 0.00 C ATOM 60 O VAL A 6 -10.686 2.754 -3.216 1.00 0.00 O ATOM 61 CB VAL A 6 -9.174 0.751 -5.206 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.602 1.100 -5.629 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.198 0.928 -6.371 1.00 0.00 C ATOM 0 H VAL A 6 -7.399 0.006 -3.677 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.417 2.549 -4.384 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.159 -0.299 -4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.885 0.494 -6.490 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.285 0.899 -4.804 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.655 2.156 -5.895 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.529 0.326 -7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.166 1.978 -6.663 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.203 0.606 -6.064 1.00 0.00 H new ATOM 73 N GLY A 7 -9.916 1.034 -1.966 1.00 0.00 N ATOM 74 CA GLY A 7 -10.946 1.166 -0.949 1.00 0.00 C ATOM 75 C GLY A 7 -10.549 2.207 0.100 1.00 0.00 C ATOM 76 O GLY A 7 -11.407 2.878 0.670 1.00 0.00 O ATOM 0 H GLY A 7 -9.247 0.282 -1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.888 1.455 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.112 0.203 -0.466 1.00 0.00 H new ATOM 80 N GLY A 8 -9.237 2.264 0.357 1.00 0.00 N ATOM 81 CA GLY A 8 -8.714 3.241 1.297 1.00 0.00 C ATOM 82 C GLY A 8 -7.893 2.561 2.395 1.00 0.00 C ATOM 83 O GLY A 8 -7.636 3.155 3.441 1.00 0.00 O ATOM 0 H GLY A 8 -8.537 1.655 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.093 3.963 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.538 3.797 1.745 1.00 0.00 H new ATOM 87 N THR A 9 -7.504 1.325 2.119 1.00 0.00 N ATOM 88 CA THR A 9 -6.717 0.558 3.070 1.00 0.00 C ATOM 89 C THR A 9 -5.811 -0.433 2.336 1.00 0.00 C ATOM 90 O THR A 9 -6.015 -0.709 1.155 1.00 0.00 O ATOM 91 CB THR A 9 -7.682 -0.113 4.050 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.482 0.960 4.538 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.973 -0.646 5.296 1.00 0.00 C ATOM 0 H THR A 9 -7.719 0.835 1.250 1.00 0.00 H new ATOM 0 HA THR A 9 -6.048 1.202 3.640 1.00 0.00 H new ATOM 0 HB THR A 9 -8.199 -0.931 3.548 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.137 0.614 5.180 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.702 -1.112 5.958 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.226 -1.384 5.002 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.484 0.177 5.817 1.00 0.00 H new ATOM 101 N CYS A 10 -4.828 -0.939 3.066 1.00 0.00 N ATOM 102 CA CYS A 10 -3.890 -1.893 2.499 1.00 0.00 C ATOM 103 C CYS A 10 -4.008 -3.204 3.278 1.00 0.00 C ATOM 104 O CYS A 10 -4.192 -3.193 4.495 1.00 0.00 O ATOM 105 CB CYS A 10 -2.459 -1.351 2.507 1.00 0.00 C ATOM 106 SG CYS A 10 -2.196 0.139 1.478 1.00 0.00 S ATOM 0 H CYS A 10 -4.661 -0.706 4.045 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.136 -2.071 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.179 -1.119 3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.786 -2.136 2.163 1.00 0.00 H new ATOM 111 N ASN A 11 -3.896 -4.303 2.546 1.00 0.00 N ATOM 112 CA ASN A 11 -3.988 -5.620 3.154 1.00 0.00 C ATOM 113 C ASN A 11 -2.590 -6.086 3.563 1.00 0.00 C ATOM 114 O ASN A 11 -2.414 -6.667 4.633 1.00 0.00 O ATOM 115 CB ASN A 11 -4.558 -6.642 2.168 1.00 0.00 C ATOM 116 CG ASN A 11 -6.084 -6.704 2.264 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.802 -5.938 1.643 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.537 -7.657 3.074 1.00 0.00 N ATOM 0 H ASN A 11 -3.742 -4.309 1.538 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.646 -5.548 4.020 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.264 -6.376 1.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.137 -7.626 2.374 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.541 -7.780 3.205 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.880 -8.264 3.564 1.00 0.00 H new ATOM 125 N THR A 12 -1.631 -5.815 2.690 1.00 0.00 N ATOM 126 CA THR A 12 -0.254 -6.200 2.948 1.00 0.00 C ATOM 127 C THR A 12 0.285 -5.464 4.176 1.00 0.00 C ATOM 128 O THR A 12 -0.035 -4.297 4.395 1.00 0.00 O ATOM 129 CB THR A 12 0.557 -5.935 1.677 1.00 0.00 C ATOM 130 OG1 THR A 12 0.115 -6.939 0.768 1.00 0.00 O ATOM 131 CG2 THR A 12 2.047 -6.229 1.862 1.00 0.00 C ATOM 0 H THR A 12 -1.780 -5.333 1.803 1.00 0.00 H new ATOM 0 HA THR A 12 -0.178 -7.261 3.185 1.00 0.00 H new ATOM 0 HB THR A 12 0.427 -4.896 1.373 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.589 -6.840 -0.084 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.576 -6.025 0.931 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.447 -5.596 2.654 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.180 -7.276 2.133 1.00 0.00 H new ATOM 139 N PRO A 13 1.109 -6.191 4.961 1.00 0.00 N ATOM 140 CA PRO A 13 1.494 -5.721 6.281 1.00 0.00 C ATOM 141 C PRO A 13 2.525 -4.594 6.182 1.00 0.00 C ATOM 142 O PRO A 13 3.522 -4.720 5.471 1.00 0.00 O ATOM 143 CB PRO A 13 2.026 -6.951 6.997 1.00 0.00 C ATOM 144 CG PRO A 13 2.364 -7.954 5.905 1.00 0.00 C ATOM 145 CD PRO A 13 1.497 -7.577 4.714 1.00 0.00 C ATOM 0 HA PRO A 13 0.661 -5.285 6.832 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.907 -6.707 7.590 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.282 -7.356 7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.422 -7.910 5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.157 -8.973 6.232 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.047 -7.673 3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.624 -8.225 4.639 1.00 0.00 H new ATOM 153 N GLY A 14 2.250 -3.519 6.905 1.00 0.00 N ATOM 154 CA GLY A 14 3.141 -2.371 6.908 1.00 0.00 C ATOM 155 C GLY A 14 2.973 -1.543 5.632 1.00 0.00 C ATOM 156 O GLY A 14 3.767 -0.643 5.363 1.00 0.00 O ATOM 0 H GLY A 14 1.423 -3.418 7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.935 -1.749 7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.174 -2.708 6.994 1.00 0.00 H new ATOM 160 N CYS A 15 1.933 -1.876 4.881 1.00 0.00 N ATOM 161 CA CYS A 15 1.651 -1.175 3.640 1.00 0.00 C ATOM 162 C CYS A 15 0.656 -0.052 3.939 1.00 0.00 C ATOM 163 O CYS A 15 -0.402 -0.293 4.520 1.00 0.00 O ATOM 164 CB CYS A 15 1.132 -2.125 2.559 1.00 0.00 C ATOM 165 SG CYS A 15 2.391 -3.253 1.859 1.00 0.00 S ATOM 0 H CYS A 15 1.276 -2.622 5.108 1.00 0.00 H new ATOM 0 HA CYS A 15 2.572 -0.747 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.323 -2.722 2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.705 -1.533 1.750 1.00 0.00 H new ATOM 170 N THR A 16 1.029 1.151 3.530 1.00 0.00 N ATOM 171 CA THR A 16 0.183 2.312 3.747 1.00 0.00 C ATOM 172 C THR A 16 -0.702 2.563 2.524 1.00 0.00 C ATOM 173 O THR A 16 -0.334 2.210 1.404 1.00 0.00 O ATOM 174 CB THR A 16 1.085 3.497 4.097 1.00 0.00 C ATOM 175 OG1 THR A 16 2.149 3.414 3.152 1.00 0.00 O ATOM 176 CG2 THR A 16 1.776 3.326 5.451 1.00 0.00 C ATOM 0 H THR A 16 1.907 1.347 3.049 1.00 0.00 H new ATOM 0 HA THR A 16 -0.503 2.151 4.579 1.00 0.00 H new ATOM 0 HB THR A 16 0.495 4.413 4.103 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.781 4.147 3.306 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.404 4.194 5.651 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.024 3.234 6.234 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.393 2.428 5.434 1.00 0.00 H new ATOM 184 N CYS A 17 -1.852 3.170 2.779 1.00 0.00 N ATOM 185 CA CYS A 17 -2.791 3.472 1.713 1.00 0.00 C ATOM 186 C CYS A 17 -2.317 4.739 0.999 1.00 0.00 C ATOM 187 O CYS A 17 -2.570 5.849 1.463 1.00 0.00 O ATOM 188 CB CYS A 17 -4.220 3.616 2.242 1.00 0.00 C ATOM 189 SG CYS A 17 -5.469 4.041 0.974 1.00 0.00 S ATOM 0 H CYS A 17 -2.154 3.461 3.709 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.817 2.645 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.512 2.681 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.231 4.385 3.014 1.00 0.00 H new ATOM 194 N SER A 18 -1.637 4.530 -0.119 1.00 0.00 N ATOM 195 CA SER A 18 -1.232 5.639 -0.967 1.00 0.00 C ATOM 196 C SER A 18 -2.106 5.684 -2.222 1.00 0.00 C ATOM 197 O SER A 18 -1.614 5.489 -3.332 1.00 0.00 O ATOM 198 CB SER A 18 0.244 5.527 -1.352 1.00 0.00 C ATOM 199 OG SER A 18 0.691 6.661 -2.090 1.00 0.00 O ATOM 0 H SER A 18 -1.356 3.610 -0.457 1.00 0.00 H new ATOM 0 HA SER A 18 -1.364 6.564 -0.406 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.847 5.421 -0.450 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.396 4.625 -1.945 1.00 0.00 H new ATOM 0 HG SER A 18 0.205 6.711 -2.940 1.00 0.00 H new ATOM 205 N TRP A 19 -3.387 5.943 -2.003 1.00 0.00 N ATOM 206 CA TRP A 19 -4.355 5.895 -3.085 1.00 0.00 C ATOM 207 C TRP A 19 -3.670 6.402 -4.356 1.00 0.00 C ATOM 208 O TRP A 19 -2.805 7.273 -4.293 1.00 0.00 O ATOM 209 CB TRP A 19 -5.615 6.686 -2.729 1.00 0.00 C ATOM 210 CG TRP A 19 -6.910 6.065 -3.255 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.713 5.185 -2.640 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.524 6.313 -4.538 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.794 4.850 -3.429 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.676 5.557 -4.619 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.119 7.148 -5.594 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.518 5.561 -5.738 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.971 7.140 -6.705 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.134 6.385 -6.803 1.00 0.00 C ATOM 0 H TRP A 19 -3.777 6.187 -1.092 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.692 4.872 -3.256 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.681 6.775 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.521 7.697 -3.127 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.536 4.788 -1.651 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.543 4.202 -3.184 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.222 7.748 -5.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.415 4.961 -5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.706 7.765 -7.545 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.739 6.434 -7.697 1.00 0.00 H new ATOM 229 N PRO A 20 -4.094 5.819 -5.509 1.00 0.00 N ATOM 230 CA PRO A 20 -4.984 4.670 -5.484 1.00 0.00 C ATOM 231 C PRO A 20 -4.231 3.402 -5.079 1.00 0.00 C ATOM 232 O PRO A 20 -4.846 2.388 -4.753 1.00 0.00 O ATOM 233 CB PRO A 20 -5.566 4.593 -6.886 1.00 0.00 C ATOM 234 CG PRO A 20 -4.637 5.409 -7.769 1.00 0.00 C ATOM 235 CD PRO A 20 -3.739 6.235 -6.862 1.00 0.00 C ATOM 0 HA PRO A 20 -5.777 4.768 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.623 3.560 -7.229 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.580 4.993 -6.911 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.040 4.754 -8.403 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.211 6.057 -8.431 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.686 6.047 -7.070 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.907 7.303 -7.005 1.00 0.00 H new ATOM 243 N VAL A 21 -2.910 3.500 -5.112 1.00 0.00 N ATOM 244 CA VAL A 21 -2.068 2.335 -4.899 1.00 0.00 C ATOM 245 C VAL A 21 -1.598 2.312 -3.443 1.00 0.00 C ATOM 246 O VAL A 21 -1.872 3.240 -2.683 1.00 0.00 O ATOM 247 CB VAL A 21 -0.911 2.335 -5.900 1.00 0.00 C ATOM 248 CG1 VAL A 21 -0.249 0.958 -5.973 1.00 0.00 C ATOM 249 CG2 VAL A 21 -1.382 2.791 -7.282 1.00 0.00 C ATOM 0 H VAL A 21 -2.402 4.368 -5.283 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.632 1.419 -5.074 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.164 3.047 -5.549 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.570 0.986 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.139 0.688 -4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.984 0.217 -6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.540 2.782 -7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.157 2.115 -7.644 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.785 3.801 -7.214 1.00 0.00 H new ATOM 259 N CYS A 22 -0.899 1.241 -3.097 1.00 0.00 N ATOM 260 CA CYS A 22 -0.388 1.084 -1.746 1.00 0.00 C ATOM 261 C CYS A 22 1.104 1.419 -1.754 1.00 0.00 C ATOM 262 O CYS A 22 1.703 1.573 -2.817 1.00 0.00 O ATOM 263 CB CYS A 22 -0.655 -0.320 -1.200 1.00 0.00 C ATOM 264 SG CYS A 22 -2.277 -0.528 -0.377 1.00 0.00 S ATOM 0 H CYS A 22 -0.674 0.473 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.909 1.768 -1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.586 -1.033 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.132 -0.574 -0.490 1.00 0.00 H new ATOM 269 N THR A 23 1.662 1.521 -0.557 1.00 0.00 N ATOM 270 CA THR A 23 3.074 1.835 -0.413 1.00 0.00 C ATOM 271 C THR A 23 3.650 1.145 0.826 1.00 0.00 C ATOM 272 O THR A 23 2.903 0.702 1.697 1.00 0.00 O ATOM 273 CB THR A 23 3.219 3.357 -0.384 1.00 0.00 C ATOM 274 OG1 THR A 23 2.087 3.800 0.360 1.00 0.00 O ATOM 275 CG2 THR A 23 3.029 3.990 -1.764 1.00 0.00 C ATOM 0 H THR A 23 1.162 1.392 0.323 1.00 0.00 H new ATOM 0 HA THR A 23 3.652 1.455 -1.256 1.00 0.00 H new ATOM 0 HB THR A 23 4.203 3.620 0.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.240 3.640 1.315 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.142 5.071 -1.687 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.777 3.595 -2.452 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.032 3.755 -2.138 1.00 0.00 H new ATOM 283 N ARG A 24 4.972 1.077 0.864 1.00 0.00 N ATOM 284 CA ARG A 24 5.657 0.450 1.982 1.00 0.00 C ATOM 285 C ARG A 24 6.902 1.254 2.361 1.00 0.00 C ATOM 286 O ARG A 24 7.812 1.414 1.550 1.00 0.00 O ATOM 287 CB ARG A 24 6.069 -0.984 1.640 1.00 0.00 C ATOM 288 CG ARG A 24 7.128 -1.498 2.618 1.00 0.00 C ATOM 289 CD ARG A 24 7.126 -3.027 2.675 1.00 0.00 C ATOM 290 NE ARG A 24 8.450 -3.550 2.272 1.00 0.00 N ATOM 291 CZ ARG A 24 8.822 -4.831 2.397 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.971 -5.727 2.916 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.044 -5.216 2.005 1.00 0.00 N ATOM 0 H ARG A 24 5.587 1.446 0.139 1.00 0.00 H new ATOM 0 HA ARG A 24 4.965 0.427 2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.195 -1.634 1.670 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.459 -1.021 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.112 -1.143 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.937 -1.093 3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.886 -3.361 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.353 -3.423 2.016 1.00 0.00 H new ATOM 0 HE ARG A 24 9.122 -2.894 1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.041 -5.433 3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.253 -6.703 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.692 -4.534 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.326 -6.191 2.101 1.00 0.00 H new ATOM 307 N ASN A 25 6.901 1.739 3.594 1.00 0.00 N ATOM 308 CA ASN A 25 8.019 2.523 4.091 1.00 0.00 C ATOM 309 C ASN A 25 8.225 3.739 3.186 1.00 0.00 C ATOM 310 O ASN A 25 9.314 4.309 3.145 1.00 0.00 O ATOM 311 CB ASN A 25 9.311 1.705 4.085 1.00 0.00 C ATOM 312 CG ASN A 25 10.416 2.419 4.865 1.00 0.00 C ATOM 313 OD1 ASN A 25 11.105 3.290 4.360 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.547 2.003 6.121 1.00 0.00 N ATOM 0 H ASN A 25 6.144 1.604 4.264 1.00 0.00 H new ATOM 0 HA ASN A 25 7.790 2.828 5.112 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.127 0.724 4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.635 1.539 3.058 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.257 2.418 6.724 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.937 1.269 6.481 1.00 0.00 H new ATOM 321 N GLY A 26 7.161 4.101 2.483 1.00 0.00 N ATOM 322 CA GLY A 26 7.212 5.240 1.582 1.00 0.00 C ATOM 323 C GLY A 26 7.770 4.833 0.216 1.00 0.00 C ATOM 324 O GLY A 26 8.285 5.671 -0.522 1.00 0.00 O ATOM 0 H GLY A 26 6.259 3.626 2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.213 5.658 1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.835 6.023 2.015 1.00 0.00 H new ATOM 328 N LEU A 27 7.649 3.547 -0.078 1.00 0.00 N ATOM 329 CA LEU A 27 8.135 3.019 -1.341 1.00 0.00 C ATOM 330 C LEU A 27 7.216 1.886 -1.803 1.00 0.00 C ATOM 331 O LEU A 27 6.944 0.955 -1.046 1.00 0.00 O ATOM 332 CB LEU A 27 9.604 2.609 -1.221 1.00 0.00 C ATOM 333 CG LEU A 27 10.539 3.641 -0.589 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.827 2.982 -0.091 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.821 4.792 -1.557 1.00 0.00 C ATOM 0 H LEU A 27 7.221 2.855 0.537 1.00 0.00 H new ATOM 0 HA LEU A 27 8.105 3.789 -2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.658 1.692 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.977 2.372 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 27 10.039 4.067 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.474 3.738 0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.584 2.227 0.657 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.342 2.511 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.488 5.511 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.291 4.401 -2.459 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.885 5.284 -1.820 1.00 0.00 H new ATOM 347 N PRO A 28 6.754 2.005 -3.066 1.00 0.00 N ATOM 348 CA PRO A 28 5.684 1.153 -3.556 1.00 0.00 C ATOM 349 C PRO A 28 6.196 -0.262 -3.838 1.00 0.00 C ATOM 350 O PRO A 28 6.432 -0.622 -4.990 1.00 0.00 O ATOM 351 CB PRO A 28 5.159 1.854 -4.798 1.00 0.00 C ATOM 352 CG PRO A 28 6.258 2.812 -5.228 1.00 0.00 C ATOM 353 CD PRO A 28 7.069 3.104 -3.975 1.00 0.00 C ATOM 0 HA PRO A 28 4.886 1.017 -2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.935 1.136 -5.587 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.235 2.390 -4.583 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.883 2.368 -6.003 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.838 3.728 -5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.136 3.143 -4.194 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.797 4.067 -3.542 1.00 0.00 H new ATOM 361 N VAL A 29 6.351 -1.025 -2.767 1.00 0.00 N ATOM 362 CA VAL A 29 6.830 -2.392 -2.885 1.00 0.00 C ATOM 363 C VAL A 29 5.772 -3.348 -2.330 1.00 0.00 C ATOM 364 O VAL A 29 6.104 -4.410 -1.806 1.00 0.00 O ATOM 365 CB VAL A 29 8.186 -2.533 -2.190 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.242 -1.657 -2.867 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.076 -2.207 -0.700 1.00 0.00 C ATOM 0 H VAL A 29 6.153 -0.723 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 29 6.987 -2.653 -3.932 1.00 0.00 H new ATOM 0 HB VAL A 29 8.503 -3.572 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.196 -1.776 -2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.350 -1.958 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.933 -0.613 -2.821 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.054 -2.315 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.726 -1.182 -0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.370 -2.891 -0.229 1.00 0.00 H new