USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.178 (180deg=-0.178) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 16 THR OG1 : rot 77:sc= 1.3 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -25:sc= 0.114 USER MOD Single : A 28 THR OG1 : rot 9:sc= 0.0749 USER MOD Single : A 30 ASN : amide:sc= -0.038 X(o=-0.038,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.769 -3.863 -3.442 1.00 51.22 N ATOM 2 CA GLY A 1 4.959 -4.962 -3.105 1.00 24.23 C ATOM 3 C GLY A 1 5.169 -5.325 -1.660 1.00 54.32 C ATOM 4 O GLY A 1 4.676 -6.332 -1.190 1.00 52.10 O ATOM 0 H2 GLY A 1 5.621 -3.616 -4.441 1.00 51.22 H new ATOM 0 HA2 GLY A 1 3.911 -4.720 -3.280 1.00 24.23 H new ATOM 0 HA3 GLY A 1 5.201 -5.813 -3.742 1.00 24.23 H new ATOM 8 N LEU A 2 5.882 -4.459 -0.941 1.00 70.42 N ATOM 9 CA LEU A 2 6.189 -4.715 0.459 1.00 65.24 C ATOM 10 C LEU A 2 5.465 -3.693 1.322 1.00 20.44 C ATOM 11 O LEU A 2 5.703 -2.485 1.175 1.00 11.31 O ATOM 12 CB LEU A 2 7.702 -4.610 0.690 1.00 11.21 C ATOM 13 CG LEU A 2 8.200 -4.925 2.108 1.00 65.33 C ATOM 14 CD1 LEU A 2 7.936 -6.372 2.477 1.00 23.21 C ATOM 15 CD2 LEU A 2 9.675 -4.606 2.240 1.00 51.32 C ATOM 0 H LEU A 2 6.254 -3.581 -1.304 1.00 70.42 H new ATOM 0 HA LEU A 2 5.861 -5.720 0.726 1.00 65.24 H new ATOM 0 HB2 LEU A 2 8.201 -5.285 -0.005 1.00 11.21 H new ATOM 0 HB3 LEU A 2 8.017 -3.598 0.434 1.00 11.21 H new ATOM 0 HG LEU A 2 7.644 -4.295 2.802 1.00 65.33 H new ATOM 0 HD11 LEU A 2 8.300 -6.562 3.487 1.00 23.21 H new ATOM 0 HD12 LEU A 2 6.865 -6.569 2.435 1.00 23.21 H new ATOM 0 HD13 LEU A 2 8.453 -7.027 1.775 1.00 23.21 H new ATOM 0 HD21 LEU A 2 10.008 -4.836 3.252 1.00 51.32 H new ATOM 0 HD22 LEU A 2 10.242 -5.204 1.527 1.00 51.32 H new ATOM 0 HD23 LEU A 2 9.838 -3.548 2.036 1.00 51.32 H new ATOM 27 N PRO A 3 4.540 -4.122 2.180 1.00 63.20 N ATOM 28 CA PRO A 3 3.805 -3.212 3.041 1.00 1.43 C ATOM 29 C PRO A 3 4.661 -2.663 4.178 1.00 4.05 C ATOM 30 O PRO A 3 4.690 -3.196 5.281 1.00 14.02 O ATOM 31 CB PRO A 3 2.640 -4.036 3.566 1.00 15.45 C ATOM 32 CG PRO A 3 3.091 -5.454 3.476 1.00 62.52 C ATOM 33 CD PRO A 3 4.120 -5.528 2.375 1.00 14.44 C ATOM 0 HA PRO A 3 3.476 -2.327 2.496 1.00 1.43 H new ATOM 0 HB2 PRO A 3 2.397 -3.765 4.593 1.00 15.45 H new ATOM 0 HB3 PRO A 3 1.741 -3.870 2.972 1.00 15.45 H new ATOM 0 HG2 PRO A 3 3.518 -5.782 4.424 1.00 62.52 H new ATOM 0 HG3 PRO A 3 2.249 -6.112 3.260 1.00 62.52 H new ATOM 0 HD2 PRO A 3 4.962 -6.160 2.658 1.00 14.44 H new ATOM 0 HD3 PRO A 3 3.698 -5.948 1.462 1.00 14.44 H new ATOM 41 N VAL A 4 5.428 -1.658 3.853 1.00 72.43 N ATOM 42 CA VAL A 4 6.281 -0.965 4.806 1.00 31.11 C ATOM 43 C VAL A 4 6.110 0.525 4.641 1.00 41.35 C ATOM 44 O VAL A 4 6.960 1.315 5.027 1.00 43.11 O ATOM 45 CB VAL A 4 7.787 -1.343 4.645 1.00 12.51 C ATOM 46 CG1 VAL A 4 8.050 -2.753 5.154 1.00 11.34 C ATOM 47 CG2 VAL A 4 8.231 -1.216 3.188 1.00 5.24 C ATOM 0 H VAL A 4 5.485 -1.284 2.906 1.00 72.43 H new ATOM 0 HA VAL A 4 5.976 -1.275 5.805 1.00 31.11 H new ATOM 0 HB VAL A 4 8.370 -0.644 5.245 1.00 12.51 H new ATOM 0 HG11 VAL A 4 9.106 -2.993 5.031 1.00 11.34 H new ATOM 0 HG12 VAL A 4 7.784 -2.814 6.209 1.00 11.34 H new ATOM 0 HG13 VAL A 4 7.448 -3.463 4.587 1.00 11.34 H new ATOM 0 HG21 VAL A 4 9.284 -1.485 3.104 1.00 5.24 H new ATOM 0 HG22 VAL A 4 7.635 -1.884 2.566 1.00 5.24 H new ATOM 0 HG23 VAL A 4 8.091 -0.188 2.853 1.00 5.24 H new ATOM 57 N CYS A 5 4.987 0.905 4.083 1.00 5.24 N ATOM 58 CA CYS A 5 4.707 2.301 3.857 1.00 75.53 C ATOM 59 C CYS A 5 3.962 2.869 5.026 1.00 33.42 C ATOM 60 O CYS A 5 3.850 4.075 5.200 1.00 52.51 O ATOM 61 CB CYS A 5 3.942 2.475 2.569 1.00 74.11 C ATOM 62 SG CYS A 5 4.882 1.935 1.093 1.00 2.31 S ATOM 0 H CYS A 5 4.252 0.267 3.777 1.00 5.24 H new ATOM 0 HA CYS A 5 5.644 2.849 3.761 1.00 75.53 H new ATOM 0 HB2 CYS A 5 3.012 1.909 2.627 1.00 74.11 H new ATOM 0 HB3 CYS A 5 3.670 3.524 2.455 1.00 74.11 H new ATOM 67 N GLY A 6 3.404 1.975 5.786 1.00 74.10 N ATOM 68 CA GLY A 6 2.745 2.285 7.015 1.00 34.53 C ATOM 69 C GLY A 6 1.330 2.704 6.842 1.00 23.53 C ATOM 70 O GLY A 6 0.527 2.616 7.773 1.00 54.42 O ATOM 0 H GLY A 6 3.396 0.981 5.559 1.00 74.10 H new ATOM 0 HA2 GLY A 6 2.780 1.412 7.666 1.00 34.53 H new ATOM 0 HA3 GLY A 6 3.292 3.081 7.520 1.00 34.53 H new ATOM 74 N GLU A 7 1.004 3.111 5.663 1.00 5.33 N ATOM 75 CA GLU A 7 -0.305 3.642 5.405 1.00 35.22 C ATOM 76 C GLU A 7 -1.190 2.636 4.694 1.00 63.50 C ATOM 77 O GLU A 7 -0.745 1.542 4.300 1.00 4.03 O ATOM 78 CB GLU A 7 -0.238 4.936 4.603 1.00 31.53 C ATOM 79 CG GLU A 7 0.116 4.751 3.153 1.00 61.14 C ATOM 80 CD GLU A 7 0.026 6.034 2.390 1.00 31.11 C ATOM 81 OE1 GLU A 7 -1.083 6.421 1.989 1.00 10.44 O ATOM 82 OE2 GLU A 7 1.047 6.697 2.204 1.00 41.24 O ATOM 0 H GLU A 7 1.624 3.089 4.854 1.00 5.33 H new ATOM 0 HA GLU A 7 -0.748 3.861 6.376 1.00 35.22 H new ATOM 0 HB2 GLU A 7 -1.203 5.439 4.667 1.00 31.53 H new ATOM 0 HB3 GLU A 7 0.497 5.596 5.063 1.00 31.53 H new ATOM 0 HG2 GLU A 7 1.127 4.352 3.074 1.00 61.14 H new ATOM 0 HG3 GLU A 7 -0.553 4.015 2.707 1.00 61.14 H new ATOM 89 N THR A 8 -2.398 3.037 4.487 1.00 14.10 N ATOM 90 CA THR A 8 -3.396 2.235 3.887 1.00 75.10 C ATOM 91 C THR A 8 -3.982 2.932 2.670 1.00 73.54 C ATOM 92 O THR A 8 -3.950 4.162 2.564 1.00 52.10 O ATOM 93 CB THR A 8 -4.515 1.920 4.903 1.00 22.32 C ATOM 94 OG1 THR A 8 -4.877 3.114 5.627 1.00 74.23 O ATOM 95 CG2 THR A 8 -4.096 0.834 5.879 1.00 41.32 C ATOM 0 H THR A 8 -2.725 3.969 4.743 1.00 14.10 H new ATOM 0 HA THR A 8 -2.936 1.300 3.567 1.00 75.10 H new ATOM 0 HB THR A 8 -5.377 1.556 4.344 1.00 22.32 H new ATOM 0 HG1 THR A 8 -5.588 2.905 6.268 1.00 74.23 H new ATOM 0 HG21 THR A 8 -4.909 0.640 6.578 1.00 41.32 H new ATOM 0 HG22 THR A 8 -3.864 -0.079 5.330 1.00 41.32 H new ATOM 0 HG23 THR A 8 -3.214 1.160 6.430 1.00 41.32 H new ATOM 103 N CYS A 9 -4.490 2.158 1.783 1.00 30.42 N ATOM 104 CA CYS A 9 -5.121 2.622 0.598 1.00 60.34 C ATOM 105 C CYS A 9 -6.520 2.065 0.542 1.00 61.53 C ATOM 106 O CYS A 9 -6.739 1.002 0.016 1.00 43.25 O ATOM 107 CB CYS A 9 -4.320 2.182 -0.634 1.00 51.12 C ATOM 108 SG CYS A 9 -3.762 0.431 -0.555 1.00 14.12 S ATOM 0 H CYS A 9 -4.478 1.141 1.864 1.00 30.42 H new ATOM 0 HA CYS A 9 -5.163 3.711 0.605 1.00 60.34 H new ATOM 0 HB2 CYS A 9 -4.932 2.321 -1.525 1.00 51.12 H new ATOM 0 HB3 CYS A 9 -3.449 2.829 -0.742 1.00 51.12 H new ATOM 113 N VAL A 10 -7.454 2.748 1.139 1.00 75.13 N ATOM 114 CA VAL A 10 -8.827 2.281 1.128 1.00 62.33 C ATOM 115 C VAL A 10 -9.417 2.492 -0.269 1.00 51.22 C ATOM 116 O VAL A 10 -10.171 1.667 -0.777 1.00 3.34 O ATOM 117 CB VAL A 10 -9.681 2.989 2.210 1.00 62.13 C ATOM 118 CG1 VAL A 10 -11.123 2.489 2.204 1.00 42.43 C ATOM 119 CG2 VAL A 10 -9.062 2.801 3.591 1.00 63.25 C ATOM 0 H VAL A 10 -7.301 3.624 1.638 1.00 75.13 H new ATOM 0 HA VAL A 10 -8.839 1.218 1.368 1.00 62.33 H new ATOM 0 HB VAL A 10 -9.695 4.053 1.972 1.00 62.13 H new ATOM 0 HG11 VAL A 10 -11.691 3.008 2.976 1.00 42.43 H new ATOM 0 HG12 VAL A 10 -11.572 2.684 1.230 1.00 42.43 H new ATOM 0 HG13 VAL A 10 -11.137 1.417 2.402 1.00 42.43 H new ATOM 0 HG21 VAL A 10 -9.676 3.305 4.337 1.00 63.25 H new ATOM 0 HG22 VAL A 10 -9.008 1.738 3.824 1.00 63.25 H new ATOM 0 HG23 VAL A 10 -8.058 3.225 3.601 1.00 63.25 H new ATOM 129 N GLY A 11 -9.011 3.566 -0.903 1.00 31.33 N ATOM 130 CA GLY A 11 -9.444 3.850 -2.254 1.00 3.33 C ATOM 131 C GLY A 11 -8.456 3.313 -3.276 1.00 3.45 C ATOM 132 O GLY A 11 -8.686 3.386 -4.475 1.00 4.11 O ATOM 0 H GLY A 11 -8.379 4.261 -0.505 1.00 31.33 H new ATOM 0 HA2 GLY A 11 -10.424 3.405 -2.425 1.00 3.33 H new ATOM 0 HA3 GLY A 11 -9.555 4.927 -2.384 1.00 3.33 H new ATOM 136 N GLY A 12 -7.340 2.786 -2.789 1.00 1.33 N ATOM 137 CA GLY A 12 -6.342 2.206 -3.671 1.00 30.34 C ATOM 138 C GLY A 12 -5.279 3.204 -4.090 1.00 53.32 C ATOM 139 O GLY A 12 -4.434 2.910 -4.937 1.00 4.24 O ATOM 0 H GLY A 12 -7.106 2.749 -1.797 1.00 1.33 H new ATOM 0 HA2 GLY A 12 -5.866 1.363 -3.170 1.00 30.34 H new ATOM 0 HA3 GLY A 12 -6.834 1.811 -4.560 1.00 30.34 H new ATOM 143 N THR A 13 -5.289 4.346 -3.468 1.00 40.34 N ATOM 144 CA THR A 13 -4.401 5.412 -3.802 1.00 42.21 C ATOM 145 C THR A 13 -3.614 5.772 -2.559 1.00 0.13 C ATOM 146 O THR A 13 -4.187 6.114 -1.522 1.00 25.03 O ATOM 147 CB THR A 13 -5.205 6.632 -4.266 1.00 62.40 C ATOM 148 OG1 THR A 13 -6.238 6.191 -5.167 1.00 42.32 O ATOM 149 CG2 THR A 13 -4.309 7.626 -4.993 1.00 24.11 C ATOM 0 H THR A 13 -5.926 4.563 -2.702 1.00 40.34 H new ATOM 0 HA THR A 13 -3.731 5.106 -4.605 1.00 42.21 H new ATOM 0 HB THR A 13 -5.636 7.122 -3.393 1.00 62.40 H new ATOM 0 HG1 THR A 13 -6.760 6.963 -5.469 1.00 42.32 H new ATOM 0 HG21 THR A 13 -4.901 8.483 -5.313 1.00 24.11 H new ATOM 0 HG22 THR A 13 -3.518 7.961 -4.322 1.00 24.11 H new ATOM 0 HG23 THR A 13 -3.865 7.146 -5.865 1.00 24.11 H new ATOM 157 N CYS A 14 -2.349 5.656 -2.650 1.00 12.54 N ATOM 158 CA CYS A 14 -1.478 5.914 -1.529 1.00 63.22 C ATOM 159 C CYS A 14 -0.988 7.353 -1.514 1.00 31.43 C ATOM 160 O CYS A 14 -0.910 8.017 -2.561 1.00 72.11 O ATOM 161 CB CYS A 14 -0.320 4.940 -1.556 1.00 40.11 C ATOM 162 SG CYS A 14 -0.870 3.207 -1.521 1.00 23.32 S ATOM 0 H CYS A 14 -1.864 5.378 -3.503 1.00 12.54 H new ATOM 0 HA CYS A 14 -2.045 5.769 -0.609 1.00 63.22 H new ATOM 0 HB2 CYS A 14 0.274 5.112 -2.453 1.00 40.11 H new ATOM 0 HB3 CYS A 14 0.330 5.129 -0.702 1.00 40.11 H new ATOM 167 N ASN A 15 -0.704 7.840 -0.332 1.00 44.31 N ATOM 168 CA ASN A 15 -0.217 9.189 -0.124 1.00 14.42 C ATOM 169 C ASN A 15 1.273 9.245 -0.408 1.00 44.15 C ATOM 170 O ASN A 15 1.717 10.049 -1.223 1.00 44.23 O ATOM 171 CB ASN A 15 -0.485 9.621 1.328 1.00 74.31 C ATOM 172 CG ASN A 15 -0.005 11.029 1.652 1.00 63.13 C ATOM 173 OD1 ASN A 15 1.151 11.241 2.015 1.00 51.11 O ATOM 174 ND2 ASN A 15 -0.882 11.987 1.572 1.00 2.21 N ATOM 0 H ASN A 15 -0.805 7.304 0.530 1.00 44.31 H new ATOM 0 HA ASN A 15 -0.738 9.866 -0.801 1.00 14.42 H new ATOM 0 HB2 ASN A 15 -1.556 9.559 1.523 1.00 74.31 H new ATOM 0 HB3 ASN A 15 0.003 8.917 2.002 1.00 74.31 H new ATOM 0 HD21 ASN A 15 -0.617 12.942 1.813 1.00 2.21 H new ATOM 0 HD22 ASN A 15 -1.834 11.783 1.268 1.00 2.21 H new ATOM 181 N THR A 16 2.028 8.390 0.289 1.00 31.35 N ATOM 182 CA THR A 16 3.480 8.282 0.160 1.00 14.22 C ATOM 183 C THR A 16 3.913 8.121 -1.309 1.00 13.32 C ATOM 184 O THR A 16 3.643 7.071 -1.934 1.00 30.34 O ATOM 185 CB THR A 16 4.026 7.082 0.983 1.00 11.42 C ATOM 186 OG1 THR A 16 3.581 7.182 2.350 1.00 72.32 O ATOM 187 CG2 THR A 16 5.554 7.057 0.964 1.00 13.21 C ATOM 0 H THR A 16 1.636 7.741 0.972 1.00 31.35 H new ATOM 0 HA THR A 16 3.897 9.211 0.549 1.00 14.22 H new ATOM 0 HB THR A 16 3.648 6.165 0.531 1.00 11.42 H new ATOM 0 HG1 THR A 16 2.643 6.904 2.410 1.00 72.32 H new ATOM 0 HG21 THR A 16 5.911 6.208 1.547 1.00 13.21 H new ATOM 0 HG22 THR A 16 5.904 6.964 -0.064 1.00 13.21 H new ATOM 0 HG23 THR A 16 5.938 7.981 1.396 1.00 13.21 H new ATOM 195 N PRO A 17 4.575 9.149 -1.880 1.00 44.01 N ATOM 196 CA PRO A 17 5.068 9.091 -3.243 1.00 55.30 C ATOM 197 C PRO A 17 6.151 8.036 -3.344 1.00 35.41 C ATOM 198 O PRO A 17 7.224 8.166 -2.749 1.00 74.30 O ATOM 199 CB PRO A 17 5.652 10.490 -3.500 1.00 42.43 C ATOM 200 CG PRO A 17 5.131 11.345 -2.399 1.00 65.01 C ATOM 201 CD PRO A 17 4.904 10.433 -1.235 1.00 61.01 C ATOM 0 HA PRO A 17 4.295 8.831 -3.966 1.00 55.30 H new ATOM 0 HB2 PRO A 17 6.742 10.467 -3.497 1.00 42.43 H new ATOM 0 HB3 PRO A 17 5.343 10.872 -4.473 1.00 42.43 H new ATOM 0 HG2 PRO A 17 5.843 12.130 -2.145 1.00 65.01 H new ATOM 0 HG3 PRO A 17 4.205 11.838 -2.694 1.00 65.01 H new ATOM 0 HD2 PRO A 17 5.790 10.353 -0.606 1.00 61.01 H new ATOM 0 HD3 PRO A 17 4.092 10.785 -0.599 1.00 61.01 H new ATOM 209 N GLY A 18 5.848 6.978 -4.022 1.00 55.22 N ATOM 210 CA GLY A 18 6.772 5.895 -4.138 1.00 31.25 C ATOM 211 C GLY A 18 6.123 4.602 -3.780 1.00 13.12 C ATOM 212 O GLY A 18 6.592 3.524 -4.163 1.00 71.21 O ATOM 0 H GLY A 18 4.962 6.839 -4.508 1.00 55.22 H new ATOM 0 HA2 GLY A 18 7.154 5.845 -5.158 1.00 31.25 H new ATOM 0 HA3 GLY A 18 7.628 6.070 -3.486 1.00 31.25 H new ATOM 216 N CYS A 19 5.045 4.697 -3.050 1.00 25.45 N ATOM 217 CA CYS A 19 4.293 3.525 -2.673 1.00 54.44 C ATOM 218 C CYS A 19 3.092 3.385 -3.555 1.00 31.02 C ATOM 219 O CYS A 19 2.606 4.357 -4.134 1.00 42.13 O ATOM 220 CB CYS A 19 3.837 3.566 -1.227 1.00 42.40 C ATOM 221 SG CYS A 19 5.180 3.630 0.002 1.00 20.35 S ATOM 0 H CYS A 19 4.664 5.577 -2.702 1.00 25.45 H new ATOM 0 HA CYS A 19 4.960 2.671 -2.791 1.00 54.44 H new ATOM 0 HB2 CYS A 19 3.196 4.437 -1.088 1.00 42.40 H new ATOM 0 HB3 CYS A 19 3.226 2.686 -1.029 1.00 42.40 H new ATOM 226 N THR A 20 2.621 2.209 -3.631 1.00 62.13 N ATOM 227 CA THR A 20 1.500 1.856 -4.441 1.00 73.30 C ATOM 228 C THR A 20 0.613 0.892 -3.678 1.00 52.44 C ATOM 229 O THR A 20 1.049 0.305 -2.696 1.00 51.01 O ATOM 230 CB THR A 20 1.997 1.213 -5.736 1.00 24.52 C ATOM 231 OG1 THR A 20 3.242 0.531 -5.481 1.00 62.51 O ATOM 232 CG2 THR A 20 2.174 2.238 -6.839 1.00 1.13 C ATOM 0 H THR A 20 3.012 1.421 -3.114 1.00 62.13 H new ATOM 0 HA THR A 20 0.922 2.747 -4.687 1.00 73.30 H new ATOM 0 HB THR A 20 1.247 0.499 -6.075 1.00 24.52 H new ATOM 0 HG1 THR A 20 3.563 0.116 -6.309 1.00 62.51 H new ATOM 0 HG21 THR A 20 2.528 1.742 -7.743 1.00 1.13 H new ATOM 0 HG22 THR A 20 1.219 2.723 -7.042 1.00 1.13 H new ATOM 0 HG23 THR A 20 2.902 2.987 -6.527 1.00 1.13 H new ATOM 240 N CYS A 21 -0.609 0.747 -4.093 1.00 52.30 N ATOM 241 CA CYS A 21 -1.523 -0.143 -3.427 1.00 2.32 C ATOM 242 C CYS A 21 -1.522 -1.496 -4.132 1.00 42.14 C ATOM 243 O CYS A 21 -2.342 -1.758 -5.013 1.00 70.15 O ATOM 244 CB CYS A 21 -2.921 0.465 -3.427 1.00 50.31 C ATOM 245 SG CYS A 21 -4.143 -0.363 -2.382 1.00 52.31 S ATOM 0 H CYS A 21 -1.003 1.236 -4.897 1.00 52.30 H new ATOM 0 HA CYS A 21 -1.209 -0.289 -2.394 1.00 2.32 H new ATOM 0 HB2 CYS A 21 -2.844 1.505 -3.108 1.00 50.31 H new ATOM 0 HB3 CYS A 21 -3.293 0.472 -4.452 1.00 50.31 H new ATOM 250 N SER A 22 -0.559 -2.323 -3.804 1.00 25.44 N ATOM 251 CA SER A 22 -0.445 -3.629 -4.431 1.00 42.01 C ATOM 252 C SER A 22 -1.099 -4.695 -3.563 1.00 22.23 C ATOM 253 O SER A 22 -1.339 -5.814 -4.018 1.00 71.42 O ATOM 254 CB SER A 22 1.034 -3.975 -4.734 1.00 73.42 C ATOM 255 OG SER A 22 1.172 -5.198 -5.466 1.00 44.43 O ATOM 0 H SER A 22 0.159 -2.121 -3.108 1.00 25.44 H new ATOM 0 HA SER A 22 -0.973 -3.600 -5.384 1.00 42.01 H new ATOM 0 HB2 SER A 22 1.485 -3.162 -5.303 1.00 73.42 H new ATOM 0 HB3 SER A 22 1.585 -4.052 -3.797 1.00 73.42 H new ATOM 0 HG SER A 22 0.394 -5.769 -5.298 1.00 44.43 H new ATOM 261 N TRP A 23 -1.390 -4.359 -2.328 1.00 70.24 N ATOM 262 CA TRP A 23 -2.061 -5.280 -1.453 1.00 25.44 C ATOM 263 C TRP A 23 -3.139 -4.536 -0.706 1.00 3.22 C ATOM 264 O TRP A 23 -2.950 -4.122 0.423 1.00 3.34 O ATOM 265 CB TRP A 23 -1.079 -5.970 -0.486 1.00 4.21 C ATOM 266 CG TRP A 23 -1.693 -7.098 0.294 1.00 32.10 C ATOM 267 CD1 TRP A 23 -2.278 -7.034 1.527 1.00 43.53 C ATOM 268 CD2 TRP A 23 -1.782 -8.466 -0.117 1.00 71.33 C ATOM 269 NE1 TRP A 23 -2.732 -8.276 1.894 1.00 33.52 N ATOM 270 CE2 TRP A 23 -2.433 -9.173 0.907 1.00 15.24 C ATOM 271 CE3 TRP A 23 -1.374 -9.161 -1.254 1.00 62.20 C ATOM 272 CZ2 TRP A 23 -2.685 -10.537 0.826 1.00 35.45 C ATOM 273 CZ3 TRP A 23 -1.623 -10.514 -1.332 1.00 64.22 C ATOM 274 CH2 TRP A 23 -2.273 -11.188 -0.298 1.00 62.53 C ATOM 0 H TRP A 23 -1.171 -3.454 -1.911 1.00 70.24 H new ATOM 0 HA TRP A 23 -2.511 -6.075 -2.048 1.00 25.44 H new ATOM 0 HB2 TRP A 23 -0.231 -6.352 -1.054 1.00 4.21 H new ATOM 0 HB3 TRP A 23 -0.688 -5.229 0.211 1.00 4.21 H new ATOM 0 HD1 TRP A 23 -2.370 -6.139 2.124 1.00 43.53 H new ATOM 0 HE1 TRP A 23 -3.216 -8.495 2.765 1.00 33.52 H new ATOM 0 HE3 TRP A 23 -0.871 -8.648 -2.060 1.00 62.20 H new ATOM 0 HZ2 TRP A 23 -3.189 -11.062 1.624 1.00 35.45 H new ATOM 0 HZ3 TRP A 23 -1.310 -11.062 -2.208 1.00 64.22 H new ATOM 0 HH2 TRP A 23 -2.454 -12.249 -0.390 1.00 62.53 H new ATOM 285 N TRP A 24 -4.242 -4.320 -1.381 1.00 11.31 N ATOM 286 CA TRP A 24 -5.361 -3.557 -0.852 1.00 53.34 C ATOM 287 C TRP A 24 -5.878 -4.197 0.457 1.00 24.33 C ATOM 288 O TRP A 24 -5.995 -5.431 0.542 1.00 44.42 O ATOM 289 CB TRP A 24 -6.470 -3.486 -1.923 1.00 62.31 C ATOM 290 CG TRP A 24 -7.616 -2.606 -1.558 1.00 54.43 C ATOM 291 CD1 TRP A 24 -7.680 -1.256 -1.704 1.00 13.53 C ATOM 292 CD2 TRP A 24 -8.869 -3.008 -0.997 1.00 24.20 C ATOM 293 NE1 TRP A 24 -8.885 -0.791 -1.233 1.00 71.33 N ATOM 294 CE2 TRP A 24 -9.632 -1.846 -0.807 1.00 71.23 C ATOM 295 CE3 TRP A 24 -9.413 -4.240 -0.630 1.00 41.52 C ATOM 296 CZ2 TRP A 24 -10.908 -1.874 -0.269 1.00 31.42 C ATOM 297 CZ3 TRP A 24 -10.681 -4.267 -0.098 1.00 14.14 C ATOM 298 CH2 TRP A 24 -11.415 -3.090 0.077 1.00 65.35 C ATOM 0 H TRP A 24 -4.396 -4.671 -2.326 1.00 11.31 H new ATOM 0 HA TRP A 24 -5.039 -2.544 -0.612 1.00 53.34 H new ATOM 0 HB2 TRP A 24 -6.035 -3.129 -2.857 1.00 62.31 H new ATOM 0 HB3 TRP A 24 -6.844 -4.493 -2.110 1.00 62.31 H new ATOM 0 HD1 TRP A 24 -6.900 -0.640 -2.127 1.00 13.53 H new ATOM 0 HE1 TRP A 24 -9.173 0.187 -1.207 1.00 71.33 H new ATOM 0 HE3 TRP A 24 -8.850 -5.152 -0.761 1.00 41.52 H new ATOM 0 HZ2 TRP A 24 -11.478 -0.968 -0.129 1.00 31.42 H new ATOM 0 HZ3 TRP A 24 -11.117 -5.213 0.189 1.00 14.14 H new ATOM 0 HH2 TRP A 24 -12.408 -3.146 0.497 1.00 65.35 H new ATOM 309 N PRO A 25 -6.185 -3.396 1.499 1.00 44.44 N ATOM 310 CA PRO A 25 -6.108 -1.936 1.478 1.00 52.25 C ATOM 311 C PRO A 25 -4.839 -1.377 2.151 1.00 21.32 C ATOM 312 O PRO A 25 -4.876 -0.322 2.763 1.00 23.41 O ATOM 313 CB PRO A 25 -7.343 -1.565 2.310 1.00 23.12 C ATOM 314 CG PRO A 25 -7.527 -2.703 3.281 1.00 4.43 C ATOM 315 CD PRO A 25 -6.671 -3.854 2.800 1.00 44.04 C ATOM 0 HA PRO A 25 -6.073 -1.534 0.465 1.00 52.25 H new ATOM 0 HB2 PRO A 25 -7.195 -0.621 2.834 1.00 23.12 H new ATOM 0 HB3 PRO A 25 -8.222 -1.443 1.676 1.00 23.12 H new ATOM 0 HG2 PRO A 25 -7.233 -2.401 4.286 1.00 4.43 H new ATOM 0 HG3 PRO A 25 -8.575 -2.999 3.331 1.00 4.43 H new ATOM 0 HD2 PRO A 25 -5.849 -4.058 3.487 1.00 44.04 H new ATOM 0 HD3 PRO A 25 -7.248 -4.774 2.712 1.00 44.04 H new ATOM 323 N VAL A 26 -3.731 -2.052 2.013 1.00 60.12 N ATOM 324 CA VAL A 26 -2.481 -1.602 2.606 1.00 31.20 C ATOM 325 C VAL A 26 -1.529 -1.150 1.490 1.00 32.24 C ATOM 326 O VAL A 26 -1.521 -1.731 0.395 1.00 1.04 O ATOM 327 CB VAL A 26 -1.809 -2.739 3.440 1.00 61.42 C ATOM 328 CG1 VAL A 26 -0.543 -2.250 4.137 1.00 43.41 C ATOM 329 CG2 VAL A 26 -2.784 -3.312 4.458 1.00 12.43 C ATOM 0 H VAL A 26 -3.659 -2.926 1.491 1.00 60.12 H new ATOM 0 HA VAL A 26 -2.695 -0.771 3.278 1.00 31.20 H new ATOM 0 HB VAL A 26 -1.526 -3.529 2.744 1.00 61.42 H new ATOM 0 HG11 VAL A 26 -0.103 -3.068 4.708 1.00 43.41 H new ATOM 0 HG12 VAL A 26 0.172 -1.902 3.391 1.00 43.41 H new ATOM 0 HG13 VAL A 26 -0.792 -1.430 4.811 1.00 43.41 H new ATOM 0 HG21 VAL A 26 -2.294 -4.102 5.027 1.00 12.43 H new ATOM 0 HG22 VAL A 26 -3.107 -2.523 5.137 1.00 12.43 H new ATOM 0 HG23 VAL A 26 -3.651 -3.722 3.940 1.00 12.43 H new ATOM 339 N CYS A 27 -0.742 -0.131 1.734 1.00 1.13 N ATOM 340 CA CYS A 27 0.159 0.300 0.728 1.00 52.23 C ATOM 341 C CYS A 27 1.455 -0.425 0.821 1.00 25.23 C ATOM 342 O CYS A 27 1.952 -0.771 1.906 1.00 65.14 O ATOM 343 CB CYS A 27 0.412 1.766 0.769 1.00 14.44 C ATOM 344 SG CYS A 27 -1.044 2.797 0.457 1.00 31.10 S ATOM 0 H CYS A 27 -0.716 0.397 2.606 1.00 1.13 H new ATOM 0 HA CYS A 27 -0.323 0.070 -0.222 1.00 52.23 H new ATOM 0 HB2 CYS A 27 0.819 2.023 1.747 1.00 14.44 H new ATOM 0 HB3 CYS A 27 1.177 2.009 0.031 1.00 14.44 H new ATOM 349 N THR A 28 2.006 -0.601 -0.294 1.00 71.33 N ATOM 350 CA THR A 28 3.169 -1.365 -0.484 1.00 50.12 C ATOM 351 C THR A 28 4.214 -0.573 -1.230 1.00 55.22 C ATOM 352 O THR A 28 3.900 0.389 -1.936 1.00 35.34 O ATOM 353 CB THR A 28 2.819 -2.661 -1.220 1.00 33.43 C ATOM 354 OG1 THR A 28 1.912 -2.377 -2.286 1.00 75.53 O ATOM 355 CG2 THR A 28 2.195 -3.648 -0.276 1.00 22.34 C ATOM 0 H THR A 28 1.644 -0.196 -1.158 1.00 71.33 H new ATOM 0 HA THR A 28 3.590 -1.622 0.488 1.00 50.12 H new ATOM 0 HB THR A 28 3.734 -3.093 -1.624 1.00 33.43 H new ATOM 0 HG1 THR A 28 1.834 -1.407 -2.399 1.00 75.53 H new ATOM 0 HG21 THR A 28 1.952 -4.564 -0.815 1.00 22.34 H new ATOM 0 HG22 THR A 28 2.895 -3.875 0.528 1.00 22.34 H new ATOM 0 HG23 THR A 28 1.284 -3.223 0.145 1.00 22.34 H new ATOM 363 N ARG A 29 5.437 -0.955 -1.051 1.00 1.33 N ATOM 364 CA ARG A 29 6.546 -0.258 -1.622 1.00 30.04 C ATOM 365 C ARG A 29 6.885 -0.803 -3.009 1.00 62.52 C ATOM 366 O ARG A 29 6.728 -0.134 -4.021 1.00 53.15 O ATOM 367 CB ARG A 29 7.731 -0.409 -0.681 1.00 54.10 C ATOM 368 CG ARG A 29 8.833 0.542 -0.896 1.00 31.12 C ATOM 369 CD ARG A 29 8.401 1.924 -0.554 1.00 3.23 C ATOM 370 NE ARG A 29 9.568 2.758 -0.456 1.00 72.22 N ATOM 371 CZ ARG A 29 9.602 4.089 -0.434 1.00 14.05 C ATOM 372 NH1 ARG A 29 8.473 4.799 -0.503 1.00 24.41 N ATOM 373 NH2 ARG A 29 10.770 4.712 -0.307 1.00 14.31 N ATOM 0 H ARG A 29 5.698 -1.771 -0.497 1.00 1.33 H new ATOM 0 HA ARG A 29 6.295 0.795 -1.746 1.00 30.04 H new ATOM 0 HB2 ARG A 29 7.375 -0.301 0.344 1.00 54.10 H new ATOM 0 HB3 ARG A 29 8.123 -1.421 -0.778 1.00 54.10 H new ATOM 0 HG2 ARG A 29 9.689 0.260 -0.284 1.00 31.12 H new ATOM 0 HG3 ARG A 29 9.158 0.503 -1.936 1.00 31.12 H new ATOM 0 HD2 ARG A 29 7.724 2.309 -1.317 1.00 3.23 H new ATOM 0 HD3 ARG A 29 7.854 1.927 0.389 1.00 3.23 H new ATOM 0 HE ARG A 29 10.466 2.279 -0.397 1.00 72.22 H new ATOM 0 HH11 ARG A 29 7.574 4.322 -0.573 1.00 24.41 H new ATOM 0 HH12 ARG A 29 8.510 5.818 -0.485 1.00 24.41 H new ATOM 0 HH21 ARG A 29 11.631 4.171 -0.227 1.00 14.31 H new ATOM 0 HH22 ARG A 29 10.805 5.731 -0.289 1.00 14.31 H new ATOM 387 N ASN A 30 7.345 -2.018 -3.019 1.00 10.34 N ATOM 388 CA ASN A 30 7.716 -2.740 -4.184 1.00 74.23 C ATOM 389 C ASN A 30 6.911 -4.005 -4.129 1.00 21.43 C ATOM 390 O ASN A 30 7.242 -5.045 -4.701 1.00 5.31 O ATOM 391 CB ASN A 30 9.207 -3.040 -4.074 1.00 34.21 C ATOM 392 CG ASN A 30 9.567 -3.905 -2.872 1.00 53.11 C ATOM 393 OD1 ASN A 30 9.723 -3.409 -1.760 1.00 23.44 O ATOM 394 ND2 ASN A 30 9.737 -5.176 -3.091 1.00 32.24 N ATOM 0 H ASN A 30 7.476 -2.556 -2.163 1.00 10.34 H new ATOM 0 HA ASN A 30 7.535 -2.206 -5.117 1.00 74.23 H new ATOM 0 HB2 ASN A 30 9.537 -3.541 -4.984 1.00 34.21 H new ATOM 0 HB3 ASN A 30 9.755 -2.100 -4.012 1.00 34.21 H new ATOM 0 HD21 ASN A 30 10.008 -5.794 -2.326 1.00 32.24 H new ATOM 0 HD22 ASN A 30 9.599 -5.555 -4.028 1.00 32.24 H new TER 401 ASN A 30