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 61:sc= 0.178 USER MOD Set 1.2: A 18 SER OG : rot -139:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -113:sc= 1.37 USER MOD Single : A 1 CYS N :NH3+ -157:sc= -0.0718 (180deg=-0.182) 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 : amide:sc= 1.17 K(o=1.2,f=-0.084) USER MOD Single : A 12 THR OG1 : rot 89:sc= 1.23 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.159 F(o=-0.71,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.848 2.005 -5.671 1.00 0.00 N ATOM 2 CA CYS A 1 4.223 0.611 -5.476 1.00 0.00 C ATOM 3 C CYS A 1 3.899 -0.210 -6.712 1.00 0.00 C ATOM 4 O CYS A 1 4.512 -1.244 -6.956 1.00 0.00 O ATOM 5 CB CYS A 1 3.495 0.032 -4.255 1.00 0.00 C ATOM 6 SG CYS A 1 3.682 1.061 -2.762 1.00 0.00 S ATOM 0 H3 CYS A 1 4.401 2.606 -5.027 1.00 0.00 H new ATOM 0 HA CYS A 1 5.298 0.566 -5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.435 -0.073 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.878 -0.968 -4.051 1.00 0.00 H new ATOM 11 N GLY A 2 2.906 0.248 -7.477 1.00 0.00 N ATOM 12 CA GLY A 2 2.491 -0.482 -8.660 1.00 0.00 C ATOM 13 C GLY A 2 1.900 -1.809 -8.253 1.00 0.00 C ATOM 14 O GLY A 2 2.039 -2.817 -8.941 1.00 0.00 O ATOM 0 H GLY A 2 2.386 1.107 -7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.757 0.098 -9.219 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.344 -0.639 -9.321 1.00 0.00 H new ATOM 18 N GLU A 3 1.265 -1.787 -7.092 1.00 0.00 N ATOM 19 CA GLU A 3 0.665 -2.964 -6.508 1.00 0.00 C ATOM 20 C GLU A 3 -0.697 -2.629 -5.921 1.00 0.00 C ATOM 21 O GLU A 3 -0.923 -1.514 -5.442 1.00 0.00 O ATOM 22 CB GLU A 3 1.588 -3.504 -5.415 1.00 0.00 C ATOM 23 CG GLU A 3 1.004 -4.656 -4.628 1.00 0.00 C ATOM 24 CD GLU A 3 1.980 -5.246 -3.639 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.507 -4.497 -2.787 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.215 -6.466 -3.696 1.00 0.00 O ATOM 0 H GLU A 3 1.154 -0.944 -6.529 1.00 0.00 H new ATOM 0 HA GLU A 3 0.528 -3.721 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.524 -3.827 -5.871 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.832 -2.694 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.117 -4.313 -4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.680 -5.434 -5.319 1.00 0.00 H new ATOM 33 N THR A 4 -1.590 -3.597 -5.953 1.00 0.00 N ATOM 34 CA THR A 4 -2.926 -3.423 -5.416 1.00 0.00 C ATOM 35 C THR A 4 -3.103 -4.219 -4.138 1.00 0.00 C ATOM 36 O THR A 4 -2.624 -5.346 -4.033 1.00 0.00 O ATOM 37 CB THR A 4 -4.013 -3.869 -6.403 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.722 -5.187 -6.885 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.136 -2.902 -7.571 1.00 0.00 C ATOM 0 H THR A 4 -1.413 -4.520 -6.349 1.00 0.00 H new ATOM 0 HA THR A 4 -3.035 -2.356 -5.222 1.00 0.00 H new ATOM 0 HB THR A 4 -4.966 -3.877 -5.874 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.420 -5.467 -7.513 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.915 -3.249 -8.250 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.395 -1.911 -7.197 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.186 -2.852 -8.104 1.00 0.00 H new ATOM 47 N CYS A 5 -3.833 -3.661 -3.191 1.00 0.00 N ATOM 48 CA CYS A 5 -4.100 -4.363 -1.948 1.00 0.00 C ATOM 49 C CYS A 5 -5.585 -4.620 -1.829 1.00 0.00 C ATOM 50 O CYS A 5 -6.199 -4.393 -0.791 1.00 0.00 O ATOM 51 CB CYS A 5 -3.573 -3.615 -0.720 1.00 0.00 C ATOM 52 SG CYS A 5 -4.376 -2.020 -0.358 1.00 0.00 S ATOM 0 H CYS A 5 -4.249 -2.732 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.563 -5.311 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.683 -4.262 0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.506 -3.441 -0.855 1.00 0.00 H new ATOM 57 N VAL A 6 -6.149 -5.110 -2.922 1.00 0.00 N ATOM 58 CA VAL A 6 -7.567 -5.426 -2.984 1.00 0.00 C ATOM 59 C VAL A 6 -7.925 -6.414 -1.878 1.00 0.00 C ATOM 60 O VAL A 6 -9.018 -6.372 -1.317 1.00 0.00 O ATOM 61 CB VAL A 6 -7.957 -6.015 -4.356 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.468 -6.069 -4.507 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.336 -5.206 -5.486 1.00 0.00 C ATOM 0 H VAL A 6 -5.640 -5.299 -3.786 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.124 -4.499 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.570 -7.033 -4.411 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.722 -6.487 -5.481 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.890 -6.696 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.878 -5.062 -4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.624 -5.639 -6.444 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.689 -4.176 -5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.250 -5.223 -5.392 1.00 0.00 H new ATOM 73 N GLY A 7 -6.973 -7.283 -1.552 1.00 0.00 N ATOM 74 CA GLY A 7 -7.177 -8.250 -0.495 1.00 0.00 C ATOM 75 C GLY A 7 -6.548 -7.801 0.814 1.00 0.00 C ATOM 76 O GLY A 7 -6.247 -8.626 1.675 1.00 0.00 O ATOM 0 H GLY A 7 -6.061 -7.332 -2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.246 -8.408 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.751 -9.208 -0.793 1.00 0.00 H new ATOM 80 N GLY A 8 -6.345 -6.489 0.955 1.00 0.00 N ATOM 81 CA GLY A 8 -5.755 -5.939 2.163 1.00 0.00 C ATOM 82 C GLY A 8 -4.359 -6.464 2.420 1.00 0.00 C ATOM 83 O GLY A 8 -4.000 -6.763 3.557 1.00 0.00 O ATOM 0 H GLY A 8 -6.582 -5.795 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.722 -4.852 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.392 -6.178 3.015 1.00 0.00 H new ATOM 87 N THR A 9 -3.573 -6.586 1.363 1.00 0.00 N ATOM 88 CA THR A 9 -2.219 -7.095 1.482 1.00 0.00 C ATOM 89 C THR A 9 -1.294 -6.459 0.450 1.00 0.00 C ATOM 90 O THR A 9 -1.704 -6.190 -0.679 1.00 0.00 O ATOM 91 CB THR A 9 -2.200 -8.626 1.312 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.411 -9.059 0.670 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.052 -9.323 2.657 1.00 0.00 C ATOM 0 H THR A 9 -3.850 -6.339 0.413 1.00 0.00 H new ATOM 0 HA THR A 9 -1.859 -6.836 2.478 1.00 0.00 H new ATOM 0 HB THR A 9 -1.343 -8.891 0.693 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.394 -10.033 0.562 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.041 -10.403 2.508 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.119 -9.012 3.127 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.890 -9.054 3.300 1.00 0.00 H new ATOM 101 N CYS A 10 -0.051 -6.226 0.849 1.00 0.00 N ATOM 102 CA CYS A 10 0.948 -5.632 -0.029 1.00 0.00 C ATOM 103 C CYS A 10 2.268 -6.371 0.122 1.00 0.00 C ATOM 104 O CYS A 10 2.713 -6.642 1.239 1.00 0.00 O ATOM 105 CB CYS A 10 1.161 -4.149 0.293 1.00 0.00 C ATOM 106 SG CYS A 10 -0.324 -3.107 0.107 1.00 0.00 S ATOM 0 H CYS A 10 0.292 -6.442 1.785 1.00 0.00 H new ATOM 0 HA CYS A 10 0.587 -5.715 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.523 -4.062 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.945 -3.759 -0.356 1.00 0.00 H new ATOM 111 N ASN A 11 2.881 -6.691 -1.001 1.00 0.00 N ATOM 112 CA ASN A 11 4.153 -7.394 -1.018 1.00 0.00 C ATOM 113 C ASN A 11 5.297 -6.395 -1.031 1.00 0.00 C ATOM 114 O ASN A 11 6.378 -6.664 -0.503 1.00 0.00 O ATOM 115 CB ASN A 11 4.248 -8.303 -2.245 1.00 0.00 C ATOM 116 CG ASN A 11 3.156 -9.354 -2.283 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.212 -10.358 -1.575 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.136 -9.109 -3.090 1.00 0.00 N ATOM 0 H ASN A 11 2.514 -6.472 -1.927 1.00 0.00 H new ATOM 0 HA ASN A 11 4.220 -8.009 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.192 -7.694 -3.148 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.220 -8.795 -2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.357 -9.765 -3.141 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.129 -8.264 -3.661 1.00 0.00 H new ATOM 125 N THR A 12 5.056 -5.241 -1.649 1.00 0.00 N ATOM 126 CA THR A 12 6.068 -4.201 -1.743 1.00 0.00 C ATOM 127 C THR A 12 6.457 -3.695 -0.357 1.00 0.00 C ATOM 128 O THR A 12 5.621 -3.169 0.387 1.00 0.00 O ATOM 129 CB THR A 12 5.581 -3.006 -2.570 1.00 0.00 C ATOM 130 OG1 THR A 12 4.713 -3.445 -3.621 1.00 0.00 O ATOM 131 CG2 THR A 12 6.762 -2.267 -3.180 1.00 0.00 C ATOM 0 H THR A 12 4.167 -5.006 -2.091 1.00 0.00 H new ATOM 0 HA THR A 12 6.930 -4.651 -2.235 1.00 0.00 H new ATOM 0 HB THR A 12 5.036 -2.336 -1.905 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.790 -3.470 -3.294 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.400 -1.421 -3.764 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.415 -1.906 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.319 -2.943 -3.828 1.00 0.00 H new ATOM 139 N PRO A 13 7.732 -3.846 0.014 1.00 0.00 N ATOM 140 CA PRO A 13 8.219 -3.410 1.315 1.00 0.00 C ATOM 141 C PRO A 13 8.128 -1.904 1.502 1.00 0.00 C ATOM 142 O PRO A 13 8.740 -1.126 0.765 1.00 0.00 O ATOM 143 CB PRO A 13 9.681 -3.845 1.333 1.00 0.00 C ATOM 144 CG PRO A 13 9.811 -4.850 0.238 1.00 0.00 C ATOM 145 CD PRO A 13 8.792 -4.465 -0.793 1.00 0.00 C ATOM 0 HA PRO A 13 7.621 -3.840 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.345 -2.997 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.950 -4.277 2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.816 -4.841 -0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.630 -5.859 0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.201 -3.770 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.427 -5.331 -1.345 1.00 0.00 H new ATOM 153 N GLY A 14 7.358 -1.509 2.495 1.00 0.00 N ATOM 154 CA GLY A 14 7.182 -0.106 2.796 1.00 0.00 C ATOM 155 C GLY A 14 5.920 0.446 2.190 1.00 0.00 C ATOM 156 O GLY A 14 5.707 1.657 2.170 1.00 0.00 O ATOM 0 H GLY A 14 6.844 -2.142 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.156 0.033 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.039 0.455 2.423 1.00 0.00 H new ATOM 160 N CYS A 15 5.080 -0.442 1.689 1.00 0.00 N ATOM 161 CA CYS A 15 3.830 -0.020 1.082 1.00 0.00 C ATOM 162 C CYS A 15 2.637 -0.313 1.985 1.00 0.00 C ATOM 163 O CYS A 15 2.376 -1.458 2.353 1.00 0.00 O ATOM 164 CB CYS A 15 3.652 -0.676 -0.284 1.00 0.00 C ATOM 165 SG CYS A 15 4.832 -0.059 -1.526 1.00 0.00 S ATOM 0 H CYS A 15 5.238 -1.450 1.690 1.00 0.00 H new ATOM 0 HA CYS A 15 3.875 1.061 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.771 -1.755 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.636 -0.499 -0.637 1.00 0.00 H new ATOM 170 N THR A 16 1.913 0.744 2.320 1.00 0.00 N ATOM 171 CA THR A 16 0.734 0.657 3.153 1.00 0.00 C ATOM 172 C THR A 16 -0.495 0.435 2.288 1.00 0.00 C ATOM 173 O THR A 16 -0.589 0.979 1.189 1.00 0.00 O ATOM 174 CB THR A 16 0.546 1.946 3.974 1.00 0.00 C ATOM 175 OG1 THR A 16 0.783 3.097 3.145 1.00 0.00 O ATOM 176 CG2 THR A 16 1.488 1.969 5.165 1.00 0.00 C ATOM 0 H THR A 16 2.133 1.692 2.016 1.00 0.00 H new ATOM 0 HA THR A 16 0.863 -0.182 3.837 1.00 0.00 H new ATOM 0 HB THR A 16 -0.480 1.970 4.342 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.144 3.102 2.402 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.337 2.889 5.730 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.285 1.111 5.806 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.519 1.923 4.814 1.00 0.00 H new ATOM 184 N CYS A 17 -1.435 -0.359 2.768 1.00 0.00 N ATOM 185 CA CYS A 17 -2.636 -0.617 2.002 1.00 0.00 C ATOM 186 C CYS A 17 -3.545 0.603 1.988 1.00 0.00 C ATOM 187 O CYS A 17 -3.800 1.231 3.016 1.00 0.00 O ATOM 188 CB CYS A 17 -3.399 -1.828 2.536 1.00 0.00 C ATOM 189 SG CYS A 17 -4.919 -2.214 1.596 1.00 0.00 S ATOM 0 H CYS A 17 -1.390 -0.829 3.672 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.322 -0.837 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.741 -2.697 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.663 -1.649 3.578 1.00 0.00 H new ATOM 194 N SER A 18 -4.030 0.911 0.811 1.00 0.00 N ATOM 195 CA SER A 18 -4.930 2.019 0.580 1.00 0.00 C ATOM 196 C SER A 18 -5.868 1.587 -0.528 1.00 0.00 C ATOM 197 O SER A 18 -5.780 2.066 -1.659 1.00 0.00 O ATOM 198 CB SER A 18 -4.148 3.275 0.196 1.00 0.00 C ATOM 199 OG SER A 18 -3.154 3.562 1.169 1.00 0.00 O ATOM 0 H SER A 18 -3.806 0.387 -0.035 1.00 0.00 H new ATOM 0 HA SER A 18 -5.492 2.270 1.479 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.681 3.135 -0.779 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.830 4.121 0.104 1.00 0.00 H new ATOM 0 HG SER A 18 -3.124 4.528 1.331 1.00 0.00 H new ATOM 205 N TRP A 19 -6.702 0.599 -0.179 1.00 0.00 N ATOM 206 CA TRP A 19 -7.644 -0.043 -1.094 1.00 0.00 C ATOM 207 C TRP A 19 -8.105 0.867 -2.233 1.00 0.00 C ATOM 208 O TRP A 19 -8.532 2.002 -2.011 1.00 0.00 O ATOM 209 CB TRP A 19 -8.868 -0.572 -0.336 1.00 0.00 C ATOM 210 CG TRP A 19 -9.542 -1.684 -1.078 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.353 -3.021 -0.896 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.463 -1.552 -2.164 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.103 -3.730 -1.801 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.794 -2.849 -2.592 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.040 -0.458 -2.817 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.673 -3.080 -3.646 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.906 -0.688 -3.861 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.215 -1.988 -4.268 1.00 0.00 C ATOM 0 H TRP A 19 -6.739 0.219 0.767 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.097 -0.871 -1.545 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.561 -0.925 0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.576 0.241 -0.177 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.708 -3.459 -0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.140 -4.747 -1.873 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.810 0.551 -2.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.918 -4.083 -3.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.354 0.150 -4.374 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.897 -2.135 -5.092 1.00 0.00 H new ATOM 229 N PRO A 20 -8.013 0.366 -3.476 1.00 0.00 N ATOM 230 CA PRO A 20 -7.515 -0.976 -3.774 1.00 0.00 C ATOM 231 C PRO A 20 -6.050 -0.996 -4.195 1.00 0.00 C ATOM 232 O PRO A 20 -5.625 -1.893 -4.915 1.00 0.00 O ATOM 233 CB PRO A 20 -8.390 -1.355 -4.965 1.00 0.00 C ATOM 234 CG PRO A 20 -8.619 -0.067 -5.700 1.00 0.00 C ATOM 235 CD PRO A 20 -8.402 1.061 -4.710 1.00 0.00 C ATOM 0 HA PRO A 20 -7.562 -1.640 -2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.896 -2.090 -5.600 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.332 -1.797 -4.639 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.932 0.023 -6.542 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.629 -0.031 -6.108 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.624 1.746 -5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.308 1.651 -4.570 1.00 0.00 H new ATOM 243 N VAL A 21 -5.287 0.000 -3.782 1.00 0.00 N ATOM 244 CA VAL A 21 -3.888 0.087 -4.186 1.00 0.00 C ATOM 245 C VAL A 21 -2.928 0.346 -3.027 1.00 0.00 C ATOM 246 O VAL A 21 -3.255 1.030 -2.064 1.00 0.00 O ATOM 247 CB VAL A 21 -3.714 1.186 -5.251 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.064 0.650 -6.632 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.596 2.380 -4.918 1.00 0.00 C ATOM 0 H VAL A 21 -5.604 0.755 -3.173 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.630 -0.890 -4.595 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.671 1.503 -5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.935 1.440 -7.372 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.408 -0.185 -6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.100 0.311 -6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.466 3.151 -5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.640 2.066 -4.895 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.315 2.779 -3.943 1.00 0.00 H new ATOM 259 N CYS A 22 -1.730 -0.211 -3.143 1.00 0.00 N ATOM 260 CA CYS A 22 -0.697 -0.047 -2.130 1.00 0.00 C ATOM 261 C CYS A 22 0.022 1.288 -2.320 1.00 0.00 C ATOM 262 O CYS A 22 0.408 1.644 -3.438 1.00 0.00 O ATOM 263 CB CYS A 22 0.295 -1.212 -2.200 1.00 0.00 C ATOM 264 SG CYS A 22 -0.473 -2.838 -1.901 1.00 0.00 S ATOM 0 H CYS A 22 -1.448 -0.786 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.162 -0.047 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.768 -1.217 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.085 -1.051 -1.466 1.00 0.00 H new ATOM 269 N THR A 23 0.178 2.029 -1.235 1.00 0.00 N ATOM 270 CA THR A 23 0.824 3.330 -1.280 1.00 0.00 C ATOM 271 C THR A 23 2.099 3.352 -0.448 1.00 0.00 C ATOM 272 O THR A 23 2.188 2.705 0.586 1.00 0.00 O ATOM 273 CB THR A 23 -0.116 4.427 -0.749 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.538 4.107 0.586 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.330 4.591 -1.650 1.00 0.00 C ATOM 0 H THR A 23 -0.137 1.749 -0.306 1.00 0.00 H new ATOM 0 HA THR A 23 1.071 3.520 -2.325 1.00 0.00 H new ATOM 0 HB THR A 23 0.432 5.369 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.499 3.915 0.588 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.977 5.372 -1.251 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.004 4.867 -2.653 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.881 3.651 -1.693 1.00 0.00 H new ATOM 283 N ARG A 24 3.071 4.128 -0.884 1.00 0.00 N ATOM 284 CA ARG A 24 4.314 4.265 -0.153 1.00 0.00 C ATOM 285 C ARG A 24 4.351 5.652 0.465 1.00 0.00 C ATOM 286 O ARG A 24 4.372 6.648 -0.254 1.00 0.00 O ATOM 287 CB ARG A 24 5.512 4.060 -1.078 1.00 0.00 C ATOM 288 CG ARG A 24 6.850 4.123 -0.361 1.00 0.00 C ATOM 289 CD ARG A 24 8.013 3.989 -1.332 1.00 0.00 C ATOM 290 NE ARG A 24 8.025 2.693 -2.016 1.00 0.00 N ATOM 291 CZ ARG A 24 8.285 1.526 -1.418 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.578 1.479 -0.123 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.261 0.402 -2.122 1.00 0.00 N ATOM 0 H ARG A 24 3.023 4.675 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 24 4.369 3.506 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.418 3.093 -1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.492 4.820 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.931 5.068 0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.903 3.328 0.383 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.958 4.787 -2.073 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.951 4.120 -0.792 1.00 0.00 H new ATOM 0 HE ARG A 24 7.821 2.681 -3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.606 2.339 0.425 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.775 0.583 0.323 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.044 0.429 -3.118 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.459 -0.489 -1.667 1.00 0.00 H new ATOM 307 N ASN A 25 4.321 5.707 1.793 1.00 0.00 N ATOM 308 CA ASN A 25 4.313 6.977 2.527 1.00 0.00 C ATOM 309 C ASN A 25 3.067 7.775 2.159 1.00 0.00 C ATOM 310 O ASN A 25 3.100 9.000 2.071 1.00 0.00 O ATOM 311 CB ASN A 25 5.563 7.822 2.224 1.00 0.00 C ATOM 312 CG ASN A 25 6.861 7.054 2.370 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.679 7.085 1.328 1.00 0.00 O flip ATOM 314 ND2 ASN A 25 7.132 6.448 3.403 1.00 0.00 N flip ATOM 0 H ASN A 25 4.302 4.881 2.391 1.00 0.00 H new ATOM 0 HA ASN A 25 4.312 6.743 3.592 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.492 8.210 1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.582 8.682 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.474 6.449 4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.015 5.943 3.482 1.00 0.00 H new ATOM 321 N GLY A 26 1.970 7.059 1.933 1.00 0.00 N ATOM 322 CA GLY A 26 0.721 7.698 1.559 1.00 0.00 C ATOM 323 C GLY A 26 0.746 8.218 0.133 1.00 0.00 C ATOM 324 O GLY A 26 0.054 9.178 -0.201 1.00 0.00 O ATOM 0 H GLY A 26 1.924 6.042 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.097 6.986 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.519 8.524 2.241 1.00 0.00 H new ATOM 328 N LEU A 27 1.547 7.577 -0.710 1.00 0.00 N ATOM 329 CA LEU A 27 1.669 7.971 -2.107 1.00 0.00 C ATOM 330 C LEU A 27 1.770 6.728 -2.986 1.00 0.00 C ATOM 331 O LEU A 27 2.680 5.920 -2.824 1.00 0.00 O ATOM 332 CB LEU A 27 2.904 8.867 -2.283 1.00 0.00 C ATOM 333 CG LEU A 27 3.109 9.462 -3.678 1.00 0.00 C ATOM 334 CD1 LEU A 27 3.797 10.813 -3.574 1.00 0.00 C ATOM 335 CD2 LEU A 27 3.936 8.531 -4.553 1.00 0.00 C ATOM 0 H LEU A 27 2.124 6.778 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 27 0.786 8.534 -2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.839 9.686 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.789 8.286 -2.024 1.00 0.00 H new ATOM 0 HG LEU A 27 2.129 9.589 -4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.938 11.227 -4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.181 11.491 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.767 10.691 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.066 8.978 -5.538 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.912 8.372 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.423 7.575 -4.654 1.00 0.00 H new ATOM 347 N PRO A 28 0.829 6.545 -3.922 1.00 0.00 N ATOM 348 CA PRO A 28 0.818 5.380 -4.811 1.00 0.00 C ATOM 349 C PRO A 28 2.018 5.340 -5.748 1.00 0.00 C ATOM 350 O PRO A 28 2.068 6.054 -6.747 1.00 0.00 O ATOM 351 CB PRO A 28 -0.476 5.534 -5.613 1.00 0.00 C ATOM 352 CG PRO A 28 -1.291 6.535 -4.864 1.00 0.00 C ATOM 353 CD PRO A 28 -0.307 7.440 -4.180 1.00 0.00 C ATOM 0 HA PRO A 28 0.872 4.452 -4.242 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.271 5.875 -6.628 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.002 4.583 -5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.935 7.098 -5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.941 6.045 -4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.024 8.282 -4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.713 7.856 -3.258 1.00 0.00 H new ATOM 361 N VAL A 29 2.975 4.491 -5.416 1.00 0.00 N ATOM 362 CA VAL A 29 4.181 4.336 -6.218 1.00 0.00 C ATOM 363 C VAL A 29 4.730 2.913 -6.058 1.00 0.00 C ATOM 364 O VAL A 29 5.909 2.640 -6.276 1.00 0.00 O ATOM 365 CB VAL A 29 5.247 5.394 -5.827 1.00 0.00 C ATOM 366 CG1 VAL A 29 5.827 5.115 -4.447 1.00 0.00 C ATOM 367 CG2 VAL A 29 6.347 5.488 -6.877 1.00 0.00 C ATOM 0 H VAL A 29 2.941 3.893 -4.590 1.00 0.00 H new ATOM 0 HA VAL A 29 3.930 4.498 -7.266 1.00 0.00 H new ATOM 0 HB VAL A 29 4.746 6.361 -5.785 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.570 5.875 -4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.029 5.138 -3.705 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.298 4.132 -4.442 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.077 6.238 -6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.840 4.521 -6.975 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.912 5.773 -7.835 1.00 0.00 H new TER 377 VAL A 29