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 15:sc= 0.574! USER MOD Set 1.2: A 23 THR OG1 : rot 104:sc= 0.329 USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.198) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 11 ASN : amide:sc= -0.0011 K(o=-0.0011,f=-1.1) USER MOD Single : A 12 THR OG1 : rot 78:sc= 0.0652 USER MOD Single : A 18 SER OG : rot -64:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0634 K(o=-0.063,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.515 -2.753 -2.617 1.00 0.00 N ATOM 2 CA CYS A 1 3.479 -3.571 -2.011 1.00 0.00 C ATOM 3 C CYS A 1 2.796 -4.378 -3.118 1.00 0.00 C ATOM 4 O CYS A 1 2.577 -5.579 -2.970 1.00 0.00 O ATOM 5 CB CYS A 1 2.478 -2.724 -1.222 1.00 0.00 C ATOM 6 SG CYS A 1 3.142 -1.986 0.315 1.00 0.00 S ATOM 0 H3 CYS A 1 5.209 -2.479 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 1 3.927 -4.253 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.114 -1.923 -1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.618 -3.344 -0.969 1.00 0.00 H new ATOM 11 N GLY A 2 2.479 -3.684 -4.201 1.00 0.00 N ATOM 12 CA GLY A 2 1.825 -4.321 -5.332 1.00 0.00 C ATOM 13 C GLY A 2 0.303 -4.237 -5.205 1.00 0.00 C ATOM 14 O GLY A 2 -0.409 -4.243 -6.208 1.00 0.00 O ATOM 0 H GLY A 2 2.663 -2.688 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.143 -3.841 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.131 -5.365 -5.393 1.00 0.00 H new ATOM 18 N GLU A 3 -0.151 -4.160 -3.963 1.00 0.00 N ATOM 19 CA GLU A 3 -1.576 -4.075 -3.691 1.00 0.00 C ATOM 20 C GLU A 3 -2.054 -2.626 -3.812 1.00 0.00 C ATOM 21 O GLU A 3 -1.283 -1.694 -3.589 1.00 0.00 O ATOM 22 CB GLU A 3 -1.907 -4.648 -2.311 1.00 0.00 C ATOM 23 CG GLU A 3 -3.259 -4.134 -1.813 1.00 0.00 C ATOM 24 CD GLU A 3 -3.777 -4.988 -0.655 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.967 -5.778 -0.125 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.973 -4.831 -0.325 1.00 0.00 O ATOM 0 H GLU A 3 0.443 -4.155 -3.134 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.104 -4.675 -4.433 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.924 -5.737 -2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.126 -4.373 -1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.161 -3.098 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.980 -4.147 -2.630 1.00 0.00 H new ATOM 33 N THR A 4 -3.323 -2.483 -4.163 1.00 0.00 N ATOM 34 CA THR A 4 -3.913 -1.163 -4.316 1.00 0.00 C ATOM 35 C THR A 4 -4.969 -0.923 -3.235 1.00 0.00 C ATOM 36 O THR A 4 -5.760 -1.813 -2.926 1.00 0.00 O ATOM 37 CB THR A 4 -4.463 -1.054 -5.739 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.472 -2.059 -5.800 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.444 -1.484 -6.796 1.00 0.00 C ATOM 0 H THR A 4 -3.960 -3.259 -4.346 1.00 0.00 H new ATOM 0 HA THR A 4 -3.169 -0.378 -4.179 1.00 0.00 H new ATOM 0 HB THR A 4 -4.772 -0.026 -5.930 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.883 -2.057 -6.690 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.886 -1.387 -7.788 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.560 -0.849 -6.729 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.159 -2.522 -6.626 1.00 0.00 H new ATOM 47 N CYS A 5 -4.947 0.285 -2.691 1.00 0.00 N ATOM 48 CA CYS A 5 -5.893 0.654 -1.651 1.00 0.00 C ATOM 49 C CYS A 5 -7.005 1.490 -2.288 1.00 0.00 C ATOM 50 O CYS A 5 -7.302 2.590 -1.825 1.00 0.00 O ATOM 51 CB CYS A 5 -5.209 1.395 -0.501 1.00 0.00 C ATOM 52 SG CYS A 5 -4.738 3.124 -0.874 1.00 0.00 S ATOM 0 H CYS A 5 -4.290 1.020 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.323 -0.246 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.876 1.393 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.314 0.843 -0.213 1.00 0.00 H new ATOM 57 N VAL A 6 -7.589 0.936 -3.341 1.00 0.00 N ATOM 58 CA VAL A 6 -8.662 1.618 -4.046 1.00 0.00 C ATOM 59 C VAL A 6 -9.815 1.884 -3.076 1.00 0.00 C ATOM 60 O VAL A 6 -10.612 2.796 -3.290 1.00 0.00 O ATOM 61 CB VAL A 6 -9.085 0.801 -5.269 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.482 1.208 -5.743 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.062 0.936 -6.398 1.00 0.00 C ATOM 0 H VAL A 6 -7.340 0.024 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.322 2.584 -4.419 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.123 -0.248 -4.975 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.759 0.613 -6.613 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.202 1.037 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.482 2.264 -6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.386 0.346 -7.255 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.978 1.983 -6.689 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.092 0.575 -6.055 1.00 0.00 H new ATOM 73 N GLY A 7 -9.868 1.070 -2.032 1.00 0.00 N ATOM 74 CA GLY A 7 -10.911 1.206 -1.029 1.00 0.00 C ATOM 75 C GLY A 7 -10.528 2.251 0.021 1.00 0.00 C ATOM 76 O GLY A 7 -11.394 2.929 0.572 1.00 0.00 O ATOM 0 H GLY A 7 -9.206 0.314 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.847 1.493 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.083 0.245 -0.545 1.00 0.00 H new ATOM 80 N GLY A 8 -9.214 2.296 0.303 1.00 0.00 N ATOM 81 CA GLY A 8 -8.708 3.279 1.245 1.00 0.00 C ATOM 82 C GLY A 8 -7.874 2.611 2.341 1.00 0.00 C ATOM 83 O GLY A 8 -7.589 3.223 3.369 1.00 0.00 O ATOM 0 H GLY A 8 -8.510 1.678 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.100 4.014 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.541 3.819 1.695 1.00 0.00 H new ATOM 87 N THR A 9 -7.507 1.364 2.084 1.00 0.00 N ATOM 88 CA THR A 9 -6.713 0.607 3.035 1.00 0.00 C ATOM 89 C THR A 9 -5.829 -0.407 2.304 1.00 0.00 C ATOM 90 O THR A 9 -6.026 -0.666 1.118 1.00 0.00 O ATOM 91 CB THR A 9 -7.667 -0.036 4.043 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.935 -1.145 4.557 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.886 -0.672 3.372 1.00 0.00 C ATOM 0 H THR A 9 -7.745 0.859 1.230 1.00 0.00 H new ATOM 0 HA THR A 9 -6.028 1.255 3.582 1.00 0.00 H new ATOM 0 HB THR A 9 -7.998 0.716 4.759 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.480 -1.618 5.220 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.530 -1.114 4.132 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.440 0.091 2.825 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.557 -1.447 2.680 1.00 0.00 H new ATOM 101 N CYS A 10 -4.874 -0.952 3.043 1.00 0.00 N ATOM 102 CA CYS A 10 -3.960 -1.931 2.480 1.00 0.00 C ATOM 103 C CYS A 10 -4.023 -3.196 3.338 1.00 0.00 C ATOM 104 O CYS A 10 -4.110 -3.117 4.563 1.00 0.00 O ATOM 105 CB CYS A 10 -2.536 -1.382 2.377 1.00 0.00 C ATOM 106 SG CYS A 10 -2.351 0.072 1.282 1.00 0.00 S ATOM 0 H CYS A 10 -4.713 -0.734 4.026 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.262 -2.169 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.192 -1.113 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.881 -2.176 2.018 1.00 0.00 H new ATOM 111 N ASN A 11 -3.977 -4.335 2.662 1.00 0.00 N ATOM 112 CA ASN A 11 -4.028 -5.615 3.347 1.00 0.00 C ATOM 113 C ASN A 11 -2.606 -6.058 3.697 1.00 0.00 C ATOM 114 O ASN A 11 -2.366 -6.590 4.780 1.00 0.00 O ATOM 115 CB ASN A 11 -4.652 -6.691 2.457 1.00 0.00 C ATOM 116 CG ASN A 11 -6.169 -6.513 2.364 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.685 -5.414 2.244 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.852 -7.653 2.426 1.00 0.00 N ATOM 0 H ASN A 11 -3.905 -4.398 1.646 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.634 -5.493 4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.215 -6.642 1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.422 -7.678 2.858 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.871 -7.641 2.373 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.357 -8.539 2.527 1.00 0.00 H new ATOM 125 N THR A 12 -1.699 -5.822 2.760 1.00 0.00 N ATOM 126 CA THR A 12 -0.307 -6.190 2.956 1.00 0.00 C ATOM 127 C THR A 12 0.269 -5.467 4.175 1.00 0.00 C ATOM 128 O THR A 12 -0.058 -4.308 4.426 1.00 0.00 O ATOM 129 CB THR A 12 0.448 -5.891 1.660 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.042 -6.864 0.740 1.00 0.00 O ATOM 131 CG2 THR A 12 1.943 -6.201 1.768 1.00 0.00 C ATOM 0 H THR A 12 -1.901 -5.380 1.863 1.00 0.00 H new ATOM 0 HA THR A 12 -0.206 -7.254 3.170 1.00 0.00 H new ATOM 0 HB THR A 12 0.313 -4.842 1.395 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.928 -6.594 0.419 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.432 -5.971 0.821 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.384 -5.596 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.080 -7.257 2.000 1.00 0.00 H new ATOM 139 N PRO A 13 1.132 -6.195 4.915 1.00 0.00 N ATOM 140 CA PRO A 13 1.562 -5.742 6.227 1.00 0.00 C ATOM 141 C PRO A 13 2.574 -4.599 6.107 1.00 0.00 C ATOM 142 O PRO A 13 3.530 -4.690 5.338 1.00 0.00 O ATOM 143 CB PRO A 13 2.137 -6.976 6.902 1.00 0.00 C ATOM 144 CG PRO A 13 2.446 -7.956 5.781 1.00 0.00 C ATOM 145 CD PRO A 13 1.528 -7.572 4.630 1.00 0.00 C ATOM 0 HA PRO A 13 0.745 -5.327 6.817 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.037 -6.730 7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.425 -7.402 7.609 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.493 -7.893 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.266 -8.983 6.099 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.042 -7.646 3.672 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.661 -8.231 4.578 1.00 0.00 H new ATOM 153 N GLY A 14 2.328 -3.551 6.880 1.00 0.00 N ATOM 154 CA GLY A 14 3.206 -2.393 6.870 1.00 0.00 C ATOM 155 C GLY A 14 3.024 -1.578 5.588 1.00 0.00 C ATOM 156 O GLY A 14 3.839 -0.710 5.280 1.00 0.00 O ATOM 0 H GLY A 14 1.534 -3.480 7.517 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.997 -1.766 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.243 -2.718 6.955 1.00 0.00 H new ATOM 160 N CYS A 15 1.951 -1.887 4.875 1.00 0.00 N ATOM 161 CA CYS A 15 1.652 -1.194 3.633 1.00 0.00 C ATOM 162 C CYS A 15 0.623 -0.102 3.928 1.00 0.00 C ATOM 163 O CYS A 15 -0.438 -0.379 4.486 1.00 0.00 O ATOM 164 CB CYS A 15 1.167 -2.159 2.550 1.00 0.00 C ATOM 165 SG CYS A 15 2.462 -3.251 1.858 1.00 0.00 S ATOM 0 H CYS A 15 1.278 -2.608 5.134 1.00 0.00 H new ATOM 0 HA CYS A 15 2.561 -0.738 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.373 -2.779 2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.728 -1.580 1.738 1.00 0.00 H new ATOM 170 N THR A 16 0.971 1.116 3.541 1.00 0.00 N ATOM 171 CA THR A 16 0.090 2.251 3.757 1.00 0.00 C ATOM 172 C THR A 16 -0.780 2.493 2.522 1.00 0.00 C ATOM 173 O THR A 16 -0.428 2.079 1.419 1.00 0.00 O ATOM 174 CB THR A 16 0.955 3.455 4.135 1.00 0.00 C ATOM 175 OG1 THR A 16 1.701 3.733 2.953 1.00 0.00 O ATOM 176 CG2 THR A 16 2.021 3.106 5.176 1.00 0.00 C ATOM 0 H THR A 16 1.852 1.342 3.079 1.00 0.00 H new ATOM 0 HA THR A 16 -0.606 2.062 4.575 1.00 0.00 H new ATOM 0 HB THR A 16 0.319 4.252 4.520 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.296 3.265 2.193 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.607 3.995 5.409 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.538 2.742 6.083 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.678 2.332 4.779 1.00 0.00 H new ATOM 184 N CYS A 17 -1.902 3.161 2.750 1.00 0.00 N ATOM 185 CA CYS A 17 -2.826 3.462 1.670 1.00 0.00 C ATOM 186 C CYS A 17 -2.335 4.723 0.956 1.00 0.00 C ATOM 187 O CYS A 17 -2.637 5.838 1.379 1.00 0.00 O ATOM 188 CB CYS A 17 -4.260 3.616 2.179 1.00 0.00 C ATOM 189 SG CYS A 17 -5.493 4.026 0.890 1.00 0.00 S ATOM 0 H CYS A 17 -2.192 3.502 3.667 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.848 2.631 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.559 2.688 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.278 4.396 2.940 1.00 0.00 H new ATOM 194 N SER A 18 -1.587 4.505 -0.116 1.00 0.00 N ATOM 195 CA SER A 18 -1.160 5.602 -0.966 1.00 0.00 C ATOM 196 C SER A 18 -2.010 5.641 -2.238 1.00 0.00 C ATOM 197 O SER A 18 -1.507 5.396 -3.333 1.00 0.00 O ATOM 198 CB SER A 18 0.323 5.478 -1.324 1.00 0.00 C ATOM 199 OG SER A 18 0.935 6.750 -1.514 1.00 0.00 O ATOM 0 H SER A 18 -1.266 3.584 -0.415 1.00 0.00 H new ATOM 0 HA SER A 18 -1.297 6.533 -0.416 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.843 4.940 -0.531 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.428 4.886 -2.233 1.00 0.00 H new ATOM 0 HG SER A 18 0.528 7.197 -2.285 1.00 0.00 H new ATOM 205 N TRP A 19 -3.285 5.951 -2.050 1.00 0.00 N ATOM 206 CA TRP A 19 -4.237 5.900 -3.146 1.00 0.00 C ATOM 207 C TRP A 19 -3.516 6.347 -4.419 1.00 0.00 C ATOM 208 O TRP A 19 -2.619 7.187 -4.367 1.00 0.00 O ATOM 209 CB TRP A 19 -5.477 6.741 -2.834 1.00 0.00 C ATOM 210 CG TRP A 19 -6.795 6.082 -3.247 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.558 5.245 -2.531 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.478 6.242 -4.508 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.679 4.854 -3.236 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.628 5.480 -4.477 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.135 7.004 -5.639 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.528 5.406 -5.546 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.045 6.920 -6.699 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.207 6.158 -6.683 1.00 0.00 C ATOM 0 H TRP A 19 -3.680 6.238 -1.155 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.604 4.884 -3.292 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.505 6.946 -1.764 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.389 7.702 -3.341 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.325 4.917 -1.529 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.410 4.223 -2.907 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.240 7.607 -5.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.422 4.802 -5.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.829 7.487 -7.592 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.860 6.146 -7.543 1.00 0.00 H new ATOM 229 N PRO A 20 -3.947 5.749 -5.563 1.00 0.00 N ATOM 230 CA PRO A 20 -4.880 4.637 -5.520 1.00 0.00 C ATOM 231 C PRO A 20 -4.182 3.352 -5.071 1.00 0.00 C ATOM 232 O PRO A 20 -4.841 2.369 -4.735 1.00 0.00 O ATOM 233 CB PRO A 20 -5.446 4.544 -6.928 1.00 0.00 C ATOM 234 CG PRO A 20 -4.474 5.300 -7.819 1.00 0.00 C ATOM 235 CD PRO A 20 -3.557 6.116 -6.921 1.00 0.00 C ATOM 0 HA PRO A 20 -5.678 4.786 -4.793 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.538 3.505 -7.244 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.443 4.982 -6.978 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.894 4.606 -8.427 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.014 5.951 -8.506 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.509 5.883 -7.109 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.682 7.185 -7.094 1.00 0.00 H new ATOM 243 N VAL A 21 -2.858 3.402 -5.079 1.00 0.00 N ATOM 244 CA VAL A 21 -2.063 2.213 -4.823 1.00 0.00 C ATOM 245 C VAL A 21 -1.578 2.231 -3.372 1.00 0.00 C ATOM 246 O VAL A 21 -1.859 3.172 -2.632 1.00 0.00 O ATOM 247 CB VAL A 21 -0.919 2.121 -5.835 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.204 3.098 -5.483 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.390 0.689 -5.935 1.00 0.00 C ATOM 0 H VAL A 21 -2.316 4.247 -5.259 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.667 1.315 -4.952 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.312 2.402 -6.812 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.004 3.012 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.185 4.116 -5.487 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.594 2.863 -4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.422 0.651 -6.661 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.021 0.368 -4.961 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.194 0.026 -6.255 1.00 0.00 H new ATOM 259 N CYS A 22 -0.858 1.180 -3.009 1.00 0.00 N ATOM 260 CA CYS A 22 -0.331 1.063 -1.660 1.00 0.00 C ATOM 261 C CYS A 22 1.155 1.426 -1.692 1.00 0.00 C ATOM 262 O CYS A 22 1.723 1.639 -2.762 1.00 0.00 O ATOM 263 CB CYS A 22 -0.566 -0.333 -1.080 1.00 0.00 C ATOM 264 SG CYS A 22 -2.310 -0.711 -0.672 1.00 0.00 S ATOM 0 H CYS A 22 -0.627 0.401 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.858 1.752 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.206 -1.073 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.035 -0.442 -0.178 1.00 0.00 H new ATOM 269 N THR A 23 1.742 1.484 -0.506 1.00 0.00 N ATOM 270 CA THR A 23 3.151 1.817 -0.384 1.00 0.00 C ATOM 271 C THR A 23 3.773 1.078 0.803 1.00 0.00 C ATOM 272 O THR A 23 3.064 0.645 1.710 1.00 0.00 O ATOM 273 CB THR A 23 3.271 3.339 -0.283 1.00 0.00 C ATOM 274 OG1 THR A 23 2.224 3.710 0.610 1.00 0.00 O ATOM 275 CG2 THR A 23 2.911 4.043 -1.593 1.00 0.00 C ATOM 0 H THR A 23 1.268 1.306 0.379 1.00 0.00 H new ATOM 0 HA THR A 23 3.712 1.490 -1.260 1.00 0.00 H new ATOM 0 HB THR A 23 4.288 3.605 0.004 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.602 3.913 1.491 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.013 5.121 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.581 3.705 -2.384 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.882 3.805 -1.863 1.00 0.00 H new ATOM 283 N ARG A 24 5.092 0.957 0.758 1.00 0.00 N ATOM 284 CA ARG A 24 5.817 0.279 1.819 1.00 0.00 C ATOM 285 C ARG A 24 6.990 1.139 2.295 1.00 0.00 C ATOM 286 O ARG A 24 7.913 1.415 1.530 1.00 0.00 O ATOM 287 CB ARG A 24 6.348 -1.076 1.344 1.00 0.00 C ATOM 288 CG ARG A 24 7.419 -1.610 2.297 1.00 0.00 C ATOM 289 CD ARG A 24 7.219 -3.103 2.565 1.00 0.00 C ATOM 290 NE ARG A 24 8.530 -3.762 2.756 1.00 0.00 N ATOM 291 CZ ARG A 24 8.695 -5.087 2.870 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.632 -5.902 2.814 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.922 -5.598 3.040 1.00 0.00 N ATOM 0 H ARG A 24 5.677 1.317 0.004 1.00 0.00 H new ATOM 0 HA ARG A 24 5.123 0.117 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.527 -1.790 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.765 -0.976 0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.408 -1.443 1.869 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.381 -1.060 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.600 -3.242 3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.689 -3.563 1.731 1.00 0.00 H new ATOM 0 HE ARG A 24 9.360 -3.171 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.698 -5.514 2.685 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.757 -6.911 2.901 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.731 -4.978 3.083 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.047 -6.607 3.127 1.00 0.00 H new ATOM 307 N ASN A 25 6.915 1.539 3.556 1.00 0.00 N ATOM 308 CA ASN A 25 7.958 2.363 4.143 1.00 0.00 C ATOM 309 C ASN A 25 8.112 3.645 3.323 1.00 0.00 C ATOM 310 O ASN A 25 9.167 4.277 3.344 1.00 0.00 O ATOM 311 CB ASN A 25 9.303 1.634 4.137 1.00 0.00 C ATOM 312 CG ASN A 25 9.372 0.601 5.263 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.876 0.805 6.359 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.012 -0.517 4.933 1.00 0.00 N ATOM 0 H ASN A 25 6.148 1.308 4.187 1.00 0.00 H new ATOM 0 HA ASN A 25 7.673 2.587 5.171 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.449 1.140 3.176 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.112 2.355 4.250 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.111 -1.268 5.616 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.404 -0.623 3.997 1.00 0.00 H new ATOM 321 N GLY A 26 7.043 3.991 2.620 1.00 0.00 N ATOM 322 CA GLY A 26 7.046 5.187 1.794 1.00 0.00 C ATOM 323 C GLY A 26 7.659 4.904 0.421 1.00 0.00 C ATOM 324 O GLY A 26 8.164 5.813 -0.237 1.00 0.00 O ATOM 0 H GLY A 26 6.170 3.464 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.026 5.552 1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.610 5.976 2.292 1.00 0.00 H new ATOM 328 N LEU A 27 7.595 3.640 0.029 1.00 0.00 N ATOM 329 CA LEU A 27 8.138 3.226 -1.254 1.00 0.00 C ATOM 330 C LEU A 27 7.260 2.119 -1.840 1.00 0.00 C ATOM 331 O LEU A 27 6.947 1.144 -1.159 1.00 0.00 O ATOM 332 CB LEU A 27 9.610 2.833 -1.111 1.00 0.00 C ATOM 333 CG LEU A 27 10.499 3.827 -0.361 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.763 3.143 0.164 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.825 5.040 -1.235 1.00 0.00 C ATOM 0 H LEU A 27 7.176 2.889 0.577 1.00 0.00 H new ATOM 0 HA LEU A 27 8.121 4.055 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.661 1.872 -0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.025 2.685 -2.108 1.00 0.00 H new ATOM 0 HG LEU A 27 9.947 4.193 0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.378 3.871 0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.485 2.339 0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.328 2.731 -0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.458 5.730 -0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.349 4.711 -2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.901 5.543 -1.518 1.00 0.00 H new ATOM 347 N PRO A 28 6.881 2.310 -3.122 1.00 0.00 N ATOM 348 CA PRO A 28 5.852 1.484 -3.730 1.00 0.00 C ATOM 349 C PRO A 28 6.392 0.091 -4.061 1.00 0.00 C ATOM 350 O PRO A 28 6.876 -0.144 -5.167 1.00 0.00 O ATOM 351 CB PRO A 28 5.404 2.255 -4.960 1.00 0.00 C ATOM 352 CG PRO A 28 6.520 3.243 -5.261 1.00 0.00 C ATOM 353 CD PRO A 28 7.245 3.462 -3.942 1.00 0.00 C ATOM 0 HA PRO A 28 5.010 1.302 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.238 1.584 -5.803 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.463 2.773 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.197 2.849 -6.019 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.119 4.180 -5.647 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.324 3.519 -4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.937 4.396 -3.471 1.00 0.00 H new ATOM 361 N VAL A 29 6.291 -0.796 -3.082 1.00 0.00 N ATOM 362 CA VAL A 29 6.763 -2.159 -3.255 1.00 0.00 C ATOM 363 C VAL A 29 5.787 -3.122 -2.576 1.00 0.00 C ATOM 364 O VAL A 29 6.197 -4.153 -2.043 1.00 0.00 O ATOM 365 CB VAL A 29 8.194 -2.288 -2.730 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.138 -1.340 -3.473 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.248 -2.045 -1.221 1.00 0.00 C ATOM 0 H VAL A 29 5.889 -0.597 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 29 6.795 -2.421 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 29 8.529 -3.308 -2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.149 -1.452 -3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.133 -1.581 -4.536 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.806 -0.311 -3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.276 -2.143 -0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.884 -1.041 -1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.622 -2.778 -0.712 1.00 0.00 H new