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 Set 1.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot 21:sc= 0.212 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.117 (180deg=-0.117) 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=-0.36) USER MOD Single : A 16 THR OG1 : rot 89:sc= 1.28 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00498 X(o=-0.005,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.204 -3.704 -3.349 1.00 51.43 N ATOM 2 CA GLY A 1 5.612 -4.950 -3.065 1.00 15.14 C ATOM 3 C GLY A 1 5.888 -5.337 -1.640 1.00 33.34 C ATOM 4 O GLY A 1 5.759 -6.489 -1.258 1.00 73.14 O ATOM 0 H2 GLY A 1 6.008 -3.444 -4.337 1.00 51.43 H new ATOM 0 HA2 GLY A 1 4.537 -4.898 -3.235 1.00 15.14 H new ATOM 0 HA3 GLY A 1 6.005 -5.711 -3.740 1.00 15.14 H new ATOM 8 N LEU A 2 6.287 -4.354 -0.842 1.00 53.53 N ATOM 9 CA LEU A 2 6.585 -4.607 0.557 1.00 61.23 C ATOM 10 C LEU A 2 5.786 -3.630 1.423 1.00 3.42 C ATOM 11 O LEU A 2 5.935 -2.416 1.270 1.00 10.15 O ATOM 12 CB LEU A 2 8.090 -4.430 0.786 1.00 22.11 C ATOM 13 CG LEU A 2 8.636 -4.870 2.149 1.00 54.03 C ATOM 14 CD1 LEU A 2 8.465 -6.371 2.348 1.00 12.12 C ATOM 15 CD2 LEU A 2 10.095 -4.477 2.288 1.00 11.14 C ATOM 0 H LEU A 2 6.410 -3.386 -1.138 1.00 53.53 H new ATOM 0 HA LEU A 2 6.305 -5.625 0.829 1.00 61.23 H new ATOM 0 HB2 LEU A 2 8.619 -4.986 0.012 1.00 22.11 H new ATOM 0 HB3 LEU A 2 8.334 -3.377 0.646 1.00 22.11 H new ATOM 0 HG LEU A 2 8.063 -4.360 2.924 1.00 54.03 H new ATOM 0 HD11 LEU A 2 8.861 -6.656 3.323 1.00 12.12 H new ATOM 0 HD12 LEU A 2 7.407 -6.627 2.297 1.00 12.12 H new ATOM 0 HD13 LEU A 2 9.005 -6.906 1.567 1.00 12.12 H new ATOM 0 HD21 LEU A 2 10.467 -4.797 3.261 1.00 11.14 H new ATOM 0 HD22 LEU A 2 10.678 -4.957 1.501 1.00 11.14 H new ATOM 0 HD23 LEU A 2 10.190 -3.395 2.201 1.00 11.14 H new ATOM 27 N PRO A 3 4.897 -4.111 2.295 1.00 22.32 N ATOM 28 CA PRO A 3 4.076 -3.240 3.128 1.00 12.22 C ATOM 29 C PRO A 3 4.859 -2.602 4.281 1.00 43.51 C ATOM 30 O PRO A 3 4.825 -3.059 5.426 1.00 74.33 O ATOM 31 CB PRO A 3 2.961 -4.141 3.641 1.00 11.43 C ATOM 32 CG PRO A 3 3.527 -5.527 3.604 1.00 12.33 C ATOM 33 CD PRO A 3 4.614 -5.541 2.551 1.00 0.04 C ATOM 0 HA PRO A 3 3.700 -2.390 2.558 1.00 12.22 H new ATOM 0 HB2 PRO A 3 2.665 -3.864 4.653 1.00 11.43 H new ATOM 0 HB3 PRO A 3 2.072 -4.062 3.016 1.00 11.43 H new ATOM 0 HG2 PRO A 3 3.932 -5.803 4.578 1.00 12.33 H new ATOM 0 HG3 PRO A 3 2.750 -6.253 3.364 1.00 12.33 H new ATOM 0 HD2 PRO A 3 5.502 -6.065 2.904 1.00 0.04 H new ATOM 0 HD3 PRO A 3 4.283 -6.049 1.645 1.00 0.04 H new ATOM 41 N VAL A 4 5.605 -1.580 3.942 1.00 13.11 N ATOM 42 CA VAL A 4 6.427 -0.849 4.900 1.00 63.31 C ATOM 43 C VAL A 4 6.178 0.635 4.781 1.00 5.43 C ATOM 44 O VAL A 4 6.933 1.449 5.289 1.00 0.40 O ATOM 45 CB VAL A 4 7.947 -1.141 4.713 1.00 53.25 C ATOM 46 CG1 VAL A 4 8.282 -2.562 5.133 1.00 72.40 C ATOM 47 CG2 VAL A 4 8.374 -0.901 3.266 1.00 54.02 C ATOM 0 H VAL A 4 5.666 -1.222 2.989 1.00 13.11 H new ATOM 0 HA VAL A 4 6.141 -1.192 5.894 1.00 63.31 H new ATOM 0 HB VAL A 4 8.499 -0.454 5.354 1.00 53.25 H new ATOM 0 HG11 VAL A 4 9.348 -2.741 4.993 1.00 72.40 H new ATOM 0 HG12 VAL A 4 8.025 -2.701 6.183 1.00 72.40 H new ATOM 0 HG13 VAL A 4 7.713 -3.265 4.524 1.00 72.40 H new ATOM 0 HG21 VAL A 4 9.438 -1.111 3.161 1.00 54.02 H new ATOM 0 HG22 VAL A 4 7.807 -1.558 2.606 1.00 54.02 H new ATOM 0 HG23 VAL A 4 8.181 0.138 2.997 1.00 54.02 H new ATOM 57 N CYS A 5 5.098 0.985 4.136 1.00 43.25 N ATOM 58 CA CYS A 5 4.756 2.371 3.965 1.00 64.41 C ATOM 59 C CYS A 5 4.027 2.866 5.174 1.00 55.44 C ATOM 60 O CYS A 5 4.014 4.059 5.476 1.00 4.43 O ATOM 61 CB CYS A 5 3.936 2.567 2.715 1.00 55.32 C ATOM 62 SG CYS A 5 4.799 2.045 1.205 1.00 41.15 S ATOM 0 H CYS A 5 4.438 0.328 3.719 1.00 43.25 H new ATOM 0 HA CYS A 5 5.672 2.952 3.852 1.00 64.41 H new ATOM 0 HB2 CYS A 5 3.006 2.006 2.807 1.00 55.32 H new ATOM 0 HB3 CYS A 5 3.666 3.619 2.626 1.00 55.32 H new ATOM 67 N GLY A 6 3.403 1.939 5.845 1.00 50.21 N ATOM 68 CA GLY A 6 2.715 2.205 7.064 1.00 23.11 C ATOM 69 C GLY A 6 1.310 2.662 6.848 1.00 4.14 C ATOM 70 O GLY A 6 0.504 2.683 7.778 1.00 74.33 O ATOM 0 H GLY A 6 3.361 0.963 5.550 1.00 50.21 H new ATOM 0 HA2 GLY A 6 2.709 1.303 7.676 1.00 23.11 H new ATOM 0 HA3 GLY A 6 3.258 2.967 7.624 1.00 23.11 H new ATOM 74 N GLU A 7 1.000 2.992 5.631 1.00 32.24 N ATOM 75 CA GLU A 7 -0.311 3.485 5.319 1.00 22.10 C ATOM 76 C GLU A 7 -1.138 2.428 4.618 1.00 33.03 C ATOM 77 O GLU A 7 -0.657 1.330 4.291 1.00 0.14 O ATOM 78 CB GLU A 7 -0.268 4.758 4.468 1.00 3.43 C ATOM 79 CG GLU A 7 0.194 4.555 3.046 1.00 42.13 C ATOM 80 CD GLU A 7 0.033 5.801 2.216 1.00 64.24 C ATOM 81 OE1 GLU A 7 0.912 6.680 2.252 1.00 25.34 O ATOM 82 OE2 GLU A 7 -0.980 5.930 1.527 1.00 60.41 O ATOM 0 H GLU A 7 1.636 2.930 4.836 1.00 32.24 H new ATOM 0 HA GLU A 7 -0.781 3.735 6.270 1.00 22.10 H new ATOM 0 HB2 GLU A 7 -1.264 5.201 4.452 1.00 3.43 H new ATOM 0 HB3 GLU A 7 0.393 5.478 4.950 1.00 3.43 H new ATOM 0 HG2 GLU A 7 1.241 4.252 3.045 1.00 42.13 H new ATOM 0 HG3 GLU A 7 -0.374 3.742 2.593 1.00 42.13 H new ATOM 89 N THR A 8 -2.343 2.786 4.340 1.00 74.45 N ATOM 90 CA THR A 8 -3.287 1.925 3.738 1.00 30.52 C ATOM 91 C THR A 8 -3.976 2.638 2.603 1.00 4.13 C ATOM 92 O THR A 8 -4.061 3.877 2.595 1.00 11.14 O ATOM 93 CB THR A 8 -4.338 1.480 4.772 1.00 34.53 C ATOM 94 OG1 THR A 8 -4.785 2.612 5.559 1.00 31.30 O ATOM 95 CG2 THR A 8 -3.813 0.382 5.680 1.00 3.13 C ATOM 0 H THR A 8 -2.706 3.719 4.534 1.00 74.45 H new ATOM 0 HA THR A 8 -2.766 1.047 3.357 1.00 30.52 H new ATOM 0 HB THR A 8 -5.185 1.072 4.220 1.00 34.53 H new ATOM 0 HG1 THR A 8 -5.454 2.314 6.210 1.00 31.30 H new ATOM 0 HG21 THR A 8 -4.587 0.099 6.393 1.00 3.13 H new ATOM 0 HG22 THR A 8 -3.537 -0.485 5.080 1.00 3.13 H new ATOM 0 HG23 THR A 8 -2.937 0.743 6.219 1.00 3.13 H new ATOM 103 N CYS A 9 -4.457 1.898 1.675 1.00 12.21 N ATOM 104 CA CYS A 9 -5.174 2.428 0.583 1.00 4.41 C ATOM 105 C CYS A 9 -6.618 2.012 0.714 1.00 61.43 C ATOM 106 O CYS A 9 -6.988 0.958 0.294 1.00 35.22 O ATOM 107 CB CYS A 9 -4.564 1.951 -0.747 1.00 64.31 C ATOM 108 SG CYS A 9 -4.206 0.152 -0.798 1.00 34.52 S ATOM 0 H CYS A 9 -4.359 0.883 1.655 1.00 12.21 H new ATOM 0 HA CYS A 9 -5.115 3.516 0.586 1.00 4.41 H new ATOM 0 HB2 CYS A 9 -5.248 2.198 -1.559 1.00 64.31 H new ATOM 0 HB3 CYS A 9 -3.641 2.501 -0.930 1.00 64.31 H new ATOM 113 N VAL A 10 -7.411 2.810 1.381 1.00 23.21 N ATOM 114 CA VAL A 10 -8.814 2.486 1.542 1.00 14.25 C ATOM 115 C VAL A 10 -9.547 2.878 0.261 1.00 41.10 C ATOM 116 O VAL A 10 -10.458 2.190 -0.202 1.00 42.11 O ATOM 117 CB VAL A 10 -9.426 3.201 2.774 1.00 21.02 C ATOM 118 CG1 VAL A 10 -10.877 2.798 2.985 1.00 23.42 C ATOM 119 CG2 VAL A 10 -8.611 2.908 4.029 1.00 70.51 C ATOM 0 H VAL A 10 -7.118 3.683 1.820 1.00 23.21 H new ATOM 0 HA VAL A 10 -8.920 1.416 1.719 1.00 14.25 H new ATOM 0 HB VAL A 10 -9.397 4.273 2.579 1.00 21.02 H new ATOM 0 HG11 VAL A 10 -11.276 3.317 3.857 1.00 23.42 H new ATOM 0 HG12 VAL A 10 -11.461 3.066 2.104 1.00 23.42 H new ATOM 0 HG13 VAL A 10 -10.936 1.721 3.145 1.00 23.42 H new ATOM 0 HG21 VAL A 10 -9.058 3.420 4.881 1.00 70.51 H new ATOM 0 HG22 VAL A 10 -8.602 1.834 4.214 1.00 70.51 H new ATOM 0 HG23 VAL A 10 -7.589 3.261 3.890 1.00 70.51 H new ATOM 129 N GLY A 11 -9.075 3.936 -0.351 1.00 64.11 N ATOM 130 CA GLY A 11 -9.623 4.383 -1.605 1.00 21.33 C ATOM 131 C GLY A 11 -8.916 3.717 -2.768 1.00 2.34 C ATOM 132 O GLY A 11 -9.424 3.702 -3.886 1.00 63.44 O ATOM 0 H GLY A 11 -8.307 4.506 0.003 1.00 64.11 H new ATOM 0 HA2 GLY A 11 -10.688 4.156 -1.643 1.00 21.33 H new ATOM 0 HA3 GLY A 11 -9.524 5.466 -1.685 1.00 21.33 H new ATOM 136 N GLY A 12 -7.748 3.148 -2.492 1.00 3.04 N ATOM 137 CA GLY A 12 -7.015 2.424 -3.510 1.00 42.23 C ATOM 138 C GLY A 12 -5.860 3.209 -4.085 1.00 14.13 C ATOM 139 O GLY A 12 -5.281 2.828 -5.106 1.00 12.44 O ATOM 0 H GLY A 12 -7.296 3.176 -1.578 1.00 3.04 H new ATOM 0 HA2 GLY A 12 -6.638 1.494 -3.084 1.00 42.23 H new ATOM 0 HA3 GLY A 12 -7.697 2.152 -4.315 1.00 42.23 H new ATOM 143 N THR A 13 -5.512 4.277 -3.432 1.00 13.50 N ATOM 144 CA THR A 13 -4.450 5.122 -3.860 1.00 72.10 C ATOM 145 C THR A 13 -3.619 5.482 -2.645 1.00 62.01 C ATOM 146 O THR A 13 -4.151 5.884 -1.615 1.00 53.42 O ATOM 147 CB THR A 13 -5.007 6.400 -4.501 1.00 62.32 C ATOM 148 OG1 THR A 13 -5.973 6.050 -5.507 1.00 64.15 O ATOM 149 CG2 THR A 13 -3.897 7.200 -5.149 1.00 33.52 C ATOM 0 H THR A 13 -5.968 4.586 -2.574 1.00 13.50 H new ATOM 0 HA THR A 13 -3.842 4.605 -4.602 1.00 72.10 H new ATOM 0 HB THR A 13 -5.473 7.002 -3.721 1.00 62.32 H new ATOM 0 HG1 THR A 13 -6.330 6.866 -5.916 1.00 64.15 H new ATOM 0 HG21 THR A 13 -4.313 8.102 -5.598 1.00 33.52 H new ATOM 0 HG22 THR A 13 -3.160 7.476 -4.395 1.00 33.52 H new ATOM 0 HG23 THR A 13 -3.418 6.598 -5.921 1.00 33.52 H new ATOM 157 N CYS A 14 -2.367 5.286 -2.742 1.00 53.33 N ATOM 158 CA CYS A 14 -1.470 5.558 -1.652 1.00 4.21 C ATOM 159 C CYS A 14 -0.923 6.973 -1.748 1.00 21.24 C ATOM 160 O CYS A 14 -0.778 7.520 -2.845 1.00 74.22 O ATOM 161 CB CYS A 14 -0.360 4.529 -1.655 1.00 4.40 C ATOM 162 SG CYS A 14 -1.003 2.824 -1.636 1.00 4.34 S ATOM 0 H CYS A 14 -1.911 4.929 -3.582 1.00 53.33 H new ATOM 0 HA CYS A 14 -2.009 5.487 -0.707 1.00 4.21 H new ATOM 0 HB2 CYS A 14 0.263 4.671 -2.538 1.00 4.40 H new ATOM 0 HB3 CYS A 14 0.280 4.684 -0.786 1.00 4.40 H new ATOM 167 N ASN A 15 -0.653 7.559 -0.609 1.00 64.41 N ATOM 168 CA ASN A 15 -0.166 8.917 -0.524 1.00 55.23 C ATOM 169 C ASN A 15 1.339 8.949 -0.693 1.00 61.11 C ATOM 170 O ASN A 15 1.852 9.661 -1.561 1.00 22.15 O ATOM 171 CB ASN A 15 -0.532 9.535 0.835 1.00 41.44 C ATOM 172 CG ASN A 15 -0.066 10.979 0.969 1.00 53.44 C ATOM 173 OD1 ASN A 15 -0.050 11.735 0.000 1.00 70.50 O ATOM 174 ND2 ASN A 15 0.327 11.366 2.151 1.00 22.42 N ATOM 0 H ASN A 15 -0.766 7.104 0.297 1.00 64.41 H new ATOM 0 HA ASN A 15 -0.634 9.494 -1.322 1.00 55.23 H new ATOM 0 HB2 ASN A 15 -1.613 9.492 0.970 1.00 41.44 H new ATOM 0 HB3 ASN A 15 -0.088 8.939 1.632 1.00 41.44 H new ATOM 0 HD21 ASN A 15 0.660 12.320 2.291 1.00 22.42 H new ATOM 0 HD22 ASN A 15 0.302 10.715 2.935 1.00 22.42 H new ATOM 181 N THR A 16 2.032 8.187 0.158 1.00 2.44 N ATOM 182 CA THR A 16 3.488 8.114 0.162 1.00 50.04 C ATOM 183 C THR A 16 4.057 7.817 -1.253 1.00 22.23 C ATOM 184 O THR A 16 3.808 6.733 -1.823 1.00 35.34 O ATOM 185 CB THR A 16 3.990 7.045 1.169 1.00 14.25 C ATOM 186 OG1 THR A 16 3.400 7.280 2.468 1.00 65.33 O ATOM 187 CG2 THR A 16 5.503 7.108 1.310 1.00 20.31 C ATOM 0 H THR A 16 1.591 7.601 0.867 1.00 2.44 H new ATOM 0 HA THR A 16 3.853 9.093 0.474 1.00 50.04 H new ATOM 0 HB THR A 16 3.701 6.064 0.793 1.00 14.25 H new ATOM 0 HG1 THR A 16 2.550 6.797 2.534 1.00 65.33 H new ATOM 0 HG21 THR A 16 5.834 6.350 2.020 1.00 20.31 H new ATOM 0 HG22 THR A 16 5.967 6.924 0.341 1.00 20.31 H new ATOM 0 HG23 THR A 16 5.794 8.095 1.670 1.00 20.31 H new ATOM 195 N PRO A 17 4.807 8.782 -1.843 1.00 31.20 N ATOM 196 CA PRO A 17 5.410 8.607 -3.152 1.00 72.12 C ATOM 197 C PRO A 17 6.411 7.468 -3.119 1.00 15.02 C ATOM 198 O PRO A 17 7.411 7.508 -2.386 1.00 14.54 O ATOM 199 CB PRO A 17 6.107 9.943 -3.441 1.00 1.33 C ATOM 200 CG PRO A 17 6.231 10.620 -2.119 1.00 5.14 C ATOM 201 CD PRO A 17 5.115 10.106 -1.263 1.00 74.11 C ATOM 0 HA PRO A 17 4.679 8.356 -3.921 1.00 72.12 H new ATOM 0 HB2 PRO A 17 7.085 9.785 -3.895 1.00 1.33 H new ATOM 0 HB3 PRO A 17 5.526 10.546 -4.138 1.00 1.33 H new ATOM 0 HG2 PRO A 17 7.198 10.405 -1.664 1.00 5.14 H new ATOM 0 HG3 PRO A 17 6.165 11.702 -2.231 1.00 5.14 H new ATOM 0 HD2 PRO A 17 5.417 10.025 -0.219 1.00 74.11 H new ATOM 0 HD3 PRO A 17 4.249 10.768 -1.294 1.00 74.11 H new ATOM 209 N GLY A 18 6.122 6.451 -3.863 1.00 44.24 N ATOM 210 CA GLY A 18 6.942 5.290 -3.861 1.00 62.34 C ATOM 211 C GLY A 18 6.169 4.099 -3.388 1.00 60.45 C ATOM 212 O GLY A 18 6.677 2.989 -3.382 1.00 34.40 O ATOM 0 H GLY A 18 5.315 6.404 -4.485 1.00 44.24 H new ATOM 0 HA2 GLY A 18 7.324 5.107 -4.865 1.00 62.34 H new ATOM 0 HA3 GLY A 18 7.806 5.449 -3.215 1.00 62.34 H new ATOM 216 N CYS A 19 4.949 4.321 -2.971 1.00 61.11 N ATOM 217 CA CYS A 19 4.104 3.233 -2.558 1.00 62.13 C ATOM 218 C CYS A 19 2.956 3.062 -3.510 1.00 51.03 C ATOM 219 O CYS A 19 2.483 4.017 -4.124 1.00 31.12 O ATOM 220 CB CYS A 19 3.570 3.433 -1.169 1.00 22.34 C ATOM 221 SG CYS A 19 4.859 3.727 0.083 1.00 11.40 S ATOM 0 H CYS A 19 4.520 5.244 -2.909 1.00 61.11 H new ATOM 0 HA CYS A 19 4.721 2.335 -2.562 1.00 62.13 H new ATOM 0 HB2 CYS A 19 2.882 4.279 -1.173 1.00 22.34 H new ATOM 0 HB3 CYS A 19 2.993 2.554 -0.882 1.00 22.34 H new ATOM 226 N THR A 20 2.516 1.869 -3.609 1.00 40.41 N ATOM 227 CA THR A 20 1.479 1.471 -4.494 1.00 51.34 C ATOM 228 C THR A 20 0.480 0.581 -3.762 1.00 11.54 C ATOM 229 O THR A 20 0.848 -0.118 -2.800 1.00 4.43 O ATOM 230 CB THR A 20 2.099 0.679 -5.643 1.00 75.12 C ATOM 231 OG1 THR A 20 3.058 -0.264 -5.111 1.00 32.20 O ATOM 232 CG2 THR A 20 2.759 1.591 -6.670 1.00 74.45 C ATOM 0 H THR A 20 2.884 1.099 -3.049 1.00 40.41 H new ATOM 0 HA THR A 20 0.962 2.354 -4.871 1.00 51.34 H new ATOM 0 HB THR A 20 1.302 0.142 -6.158 1.00 75.12 H new ATOM 0 HG1 THR A 20 3.456 -0.775 -5.846 1.00 32.20 H new ATOM 0 HG21 THR A 20 3.187 0.988 -7.470 1.00 74.45 H new ATOM 0 HG22 THR A 20 2.014 2.269 -7.086 1.00 74.45 H new ATOM 0 HG23 THR A 20 3.548 2.169 -6.189 1.00 74.45 H new ATOM 240 N CYS A 21 -0.763 0.605 -4.187 1.00 60.12 N ATOM 241 CA CYS A 21 -1.783 -0.236 -3.599 1.00 62.10 C ATOM 242 C CYS A 21 -1.821 -1.537 -4.385 1.00 13.23 C ATOM 243 O CYS A 21 -2.534 -1.659 -5.394 1.00 63.24 O ATOM 244 CB CYS A 21 -3.162 0.463 -3.616 1.00 63.44 C ATOM 245 SG CYS A 21 -4.490 -0.404 -2.729 1.00 23.11 S ATOM 0 H CYS A 21 -1.095 1.203 -4.944 1.00 60.12 H new ATOM 0 HA CYS A 21 -1.546 -0.435 -2.554 1.00 62.10 H new ATOM 0 HB2 CYS A 21 -3.051 1.458 -3.185 1.00 63.44 H new ATOM 0 HB3 CYS A 21 -3.469 0.597 -4.653 1.00 63.44 H new ATOM 250 N SER A 22 -0.965 -2.452 -4.000 1.00 64.34 N ATOM 251 CA SER A 22 -0.864 -3.728 -4.668 1.00 65.43 C ATOM 252 C SER A 22 -2.008 -4.630 -4.227 1.00 22.13 C ATOM 253 O SER A 22 -2.744 -5.183 -5.057 1.00 53.10 O ATOM 254 CB SER A 22 0.504 -4.377 -4.387 1.00 20.14 C ATOM 255 OG SER A 22 0.668 -5.591 -5.098 1.00 52.13 O ATOM 0 H SER A 22 -0.321 -2.335 -3.218 1.00 64.34 H new ATOM 0 HA SER A 22 -0.941 -3.578 -5.745 1.00 65.43 H new ATOM 0 HB2 SER A 22 1.298 -3.684 -4.664 1.00 20.14 H new ATOM 0 HB3 SER A 22 0.604 -4.566 -3.318 1.00 20.14 H new ATOM 0 HG SER A 22 1.548 -5.972 -4.896 1.00 52.13 H new ATOM 261 N TRP A 23 -2.174 -4.765 -2.939 1.00 35.25 N ATOM 262 CA TRP A 23 -3.248 -5.545 -2.415 1.00 23.12 C ATOM 263 C TRP A 23 -4.065 -4.740 -1.454 1.00 74.23 C ATOM 264 O TRP A 23 -3.669 -4.474 -0.327 1.00 0.42 O ATOM 265 CB TRP A 23 -2.814 -6.934 -1.876 1.00 40.52 C ATOM 266 CG TRP A 23 -1.690 -6.955 -0.880 1.00 24.54 C ATOM 267 CD1 TRP A 23 -0.377 -6.666 -1.117 1.00 60.42 C ATOM 268 CD2 TRP A 23 -1.765 -7.358 0.494 1.00 73.31 C ATOM 269 NE1 TRP A 23 0.357 -6.838 0.027 1.00 70.11 N ATOM 270 CE2 TRP A 23 -0.467 -7.258 1.029 1.00 64.22 C ATOM 271 CE3 TRP A 23 -2.806 -7.778 1.326 1.00 34.31 C ATOM 272 CZ2 TRP A 23 -0.180 -7.567 2.354 1.00 12.21 C ATOM 273 CZ3 TRP A 23 -2.519 -8.085 2.643 1.00 33.43 C ATOM 274 CH2 TRP A 23 -1.215 -7.976 3.143 1.00 25.32 C ATOM 0 H TRP A 23 -1.572 -4.340 -2.234 1.00 35.25 H new ATOM 0 HA TRP A 23 -3.901 -5.799 -3.250 1.00 23.12 H new ATOM 0 HB2 TRP A 23 -3.683 -7.407 -1.417 1.00 40.52 H new ATOM 0 HB3 TRP A 23 -2.526 -7.553 -2.726 1.00 40.52 H new ATOM 0 HD1 TRP A 23 0.025 -6.348 -2.068 1.00 60.42 H new ATOM 0 HE1 TRP A 23 1.360 -6.677 0.115 1.00 70.11 H new ATOM 0 HE3 TRP A 23 -3.814 -7.861 0.948 1.00 34.31 H new ATOM 0 HZ2 TRP A 23 0.824 -7.486 2.744 1.00 12.21 H new ATOM 0 HZ3 TRP A 23 -3.313 -8.414 3.297 1.00 33.43 H new ATOM 0 HH2 TRP A 23 -1.025 -8.222 4.177 1.00 25.32 H new ATOM 285 N TRP A 24 -5.184 -4.303 -1.957 1.00 71.42 N ATOM 286 CA TRP A 24 -6.119 -3.475 -1.246 1.00 55.31 C ATOM 287 C TRP A 24 -6.584 -4.210 0.025 1.00 10.21 C ATOM 288 O TRP A 24 -6.811 -5.433 -0.016 1.00 43.40 O ATOM 289 CB TRP A 24 -7.297 -3.176 -2.190 1.00 41.43 C ATOM 290 CG TRP A 24 -8.276 -2.180 -1.679 1.00 23.35 C ATOM 291 CD1 TRP A 24 -8.155 -0.829 -1.735 1.00 11.12 C ATOM 292 CD2 TRP A 24 -9.537 -2.450 -1.052 1.00 3.04 C ATOM 293 NE1 TRP A 24 -9.259 -0.237 -1.146 1.00 50.14 N ATOM 294 CE2 TRP A 24 -10.115 -1.215 -0.728 1.00 2.43 C ATOM 295 CE3 TRP A 24 -10.223 -3.619 -0.724 1.00 72.51 C ATOM 296 CZ2 TRP A 24 -11.345 -1.114 -0.095 1.00 44.10 C ATOM 297 CZ3 TRP A 24 -11.446 -3.517 -0.099 1.00 15.22 C ATOM 298 CH2 TRP A 24 -11.994 -2.270 0.209 1.00 1.13 C ATOM 0 H TRP A 24 -5.482 -4.521 -2.908 1.00 71.42 H new ATOM 0 HA TRP A 24 -5.663 -2.535 -0.936 1.00 55.31 H new ATOM 0 HB2 TRP A 24 -6.900 -2.818 -3.140 1.00 41.43 H new ATOM 0 HB3 TRP A 24 -7.824 -4.108 -2.396 1.00 41.43 H new ATOM 0 HD1 TRP A 24 -7.323 -0.297 -2.173 1.00 11.12 H new ATOM 0 HE1 TRP A 24 -9.409 0.767 -1.041 1.00 50.14 H new ATOM 0 HE3 TRP A 24 -9.803 -4.587 -0.956 1.00 72.51 H new ATOM 0 HZ2 TRP A 24 -11.772 -0.152 0.148 1.00 44.10 H new ATOM 0 HZ3 TRP A 24 -11.989 -4.415 0.157 1.00 15.22 H new ATOM 0 HH2 TRP A 24 -12.955 -2.222 0.700 1.00 1.13 H new ATOM 309 N PRO A 25 -6.740 -3.509 1.162 1.00 22.03 N ATOM 310 CA PRO A 25 -6.566 -2.067 1.278 1.00 3.22 C ATOM 311 C PRO A 25 -5.226 -1.641 1.913 1.00 10.24 C ATOM 312 O PRO A 25 -5.168 -0.635 2.625 1.00 50.31 O ATOM 313 CB PRO A 25 -7.717 -1.715 2.230 1.00 71.34 C ATOM 314 CG PRO A 25 -7.920 -2.943 3.080 1.00 5.21 C ATOM 315 CD PRO A 25 -7.137 -4.071 2.444 1.00 1.44 C ATOM 0 HA PRO A 25 -6.565 -1.573 0.306 1.00 3.22 H new ATOM 0 HB2 PRO A 25 -7.469 -0.849 2.843 1.00 71.34 H new ATOM 0 HB3 PRO A 25 -8.622 -1.465 1.677 1.00 71.34 H new ATOM 0 HG2 PRO A 25 -7.577 -2.765 4.099 1.00 5.21 H new ATOM 0 HG3 PRO A 25 -8.978 -3.197 3.140 1.00 5.21 H new ATOM 0 HD2 PRO A 25 -6.273 -4.353 3.046 1.00 1.44 H new ATOM 0 HD3 PRO A 25 -7.746 -4.967 2.321 1.00 1.44 H new ATOM 323 N VAL A 26 -4.158 -2.341 1.642 1.00 1.13 N ATOM 324 CA VAL A 26 -2.884 -1.962 2.218 1.00 64.14 C ATOM 325 C VAL A 26 -1.874 -1.605 1.119 1.00 14.12 C ATOM 326 O VAL A 26 -1.873 -2.189 0.029 1.00 31.44 O ATOM 327 CB VAL A 26 -2.322 -3.044 3.199 1.00 44.13 C ATOM 328 CG1 VAL A 26 -2.039 -4.346 2.496 1.00 40.33 C ATOM 329 CG2 VAL A 26 -1.083 -2.549 3.940 1.00 74.14 C ATOM 0 H VAL A 26 -4.136 -3.163 1.038 1.00 1.13 H new ATOM 0 HA VAL A 26 -3.055 -1.070 2.821 1.00 64.14 H new ATOM 0 HB VAL A 26 -3.101 -3.228 3.939 1.00 44.13 H new ATOM 0 HG11 VAL A 26 -1.650 -5.070 3.213 1.00 40.33 H new ATOM 0 HG12 VAL A 26 -2.960 -4.729 2.056 1.00 40.33 H new ATOM 0 HG13 VAL A 26 -1.302 -4.182 1.710 1.00 40.33 H new ATOM 0 HG21 VAL A 26 -0.724 -3.330 4.611 1.00 74.14 H new ATOM 0 HG22 VAL A 26 -0.303 -2.302 3.220 1.00 74.14 H new ATOM 0 HG23 VAL A 26 -1.336 -1.661 4.519 1.00 74.14 H new ATOM 339 N CYS A 27 -1.046 -0.630 1.391 1.00 65.22 N ATOM 340 CA CYS A 27 -0.087 -0.202 0.436 1.00 65.12 C ATOM 341 C CYS A 27 1.186 -0.981 0.575 1.00 75.24 C ATOM 342 O CYS A 27 1.456 -1.610 1.601 1.00 20.30 O ATOM 343 CB CYS A 27 0.223 1.267 0.602 1.00 14.32 C ATOM 344 SG CYS A 27 -1.184 2.372 0.329 1.00 40.25 S ATOM 0 H CYS A 27 -1.026 -0.122 2.275 1.00 65.22 H new ATOM 0 HA CYS A 27 -0.515 -0.373 -0.552 1.00 65.12 H new ATOM 0 HB2 CYS A 27 0.607 1.432 1.609 1.00 14.32 H new ATOM 0 HB3 CYS A 27 1.020 1.537 -0.091 1.00 14.32 H new ATOM 349 N THR A 28 1.957 -0.920 -0.440 1.00 54.43 N ATOM 350 CA THR A 28 3.213 -1.566 -0.515 1.00 33.10 C ATOM 351 C THR A 28 4.202 -0.636 -1.119 1.00 74.31 C ATOM 352 O THR A 28 3.819 0.321 -1.760 1.00 52.04 O ATOM 353 CB THR A 28 3.128 -2.839 -1.346 1.00 3.13 C ATOM 354 OG1 THR A 28 2.336 -2.618 -2.525 1.00 71.41 O ATOM 355 CG2 THR A 28 2.570 -3.967 -0.528 1.00 43.13 C ATOM 0 H THR A 28 1.722 -0.395 -1.282 1.00 54.43 H new ATOM 0 HA THR A 28 3.525 -1.842 0.492 1.00 33.10 H new ATOM 0 HB THR A 28 4.134 -3.116 -1.660 1.00 3.13 H new ATOM 0 HG1 THR A 28 2.306 -1.659 -2.724 1.00 71.41 H new ATOM 0 HG21 THR A 28 2.517 -4.868 -1.139 1.00 43.13 H new ATOM 0 HG22 THR A 28 3.217 -4.148 0.331 1.00 43.13 H new ATOM 0 HG23 THR A 28 1.571 -3.705 -0.181 1.00 43.13 H new ATOM 363 N ARG A 29 5.448 -0.901 -0.911 1.00 30.21 N ATOM 364 CA ARG A 29 6.476 -0.057 -1.419 1.00 42.52 C ATOM 365 C ARG A 29 6.867 -0.508 -2.811 1.00 1.02 C ATOM 366 O ARG A 29 6.575 0.134 -3.796 1.00 52.45 O ATOM 367 CB ARG A 29 7.678 -0.103 -0.481 1.00 51.51 C ATOM 368 CG ARG A 29 8.676 0.955 -0.708 1.00 61.21 C ATOM 369 CD ARG A 29 8.101 2.289 -0.388 1.00 31.11 C ATOM 370 NE ARG A 29 9.153 3.266 -0.413 1.00 54.15 N ATOM 371 CZ ARG A 29 9.009 4.600 -0.413 1.00 24.40 C ATOM 372 NH1 ARG A 29 7.801 5.150 -0.372 1.00 63.14 N ATOM 373 NH2 ARG A 29 10.080 5.380 -0.441 1.00 1.00 N ATOM 0 H ARG A 29 5.782 -1.708 -0.384 1.00 30.21 H new ATOM 0 HA ARG A 29 6.115 0.970 -1.478 1.00 42.52 H new ATOM 0 HB2 ARG A 29 7.322 -0.034 0.547 1.00 51.51 H new ATOM 0 HB3 ARG A 29 8.166 -1.072 -0.585 1.00 51.51 H new ATOM 0 HG2 ARG A 29 9.555 0.773 -0.089 1.00 61.21 H new ATOM 0 HG3 ARG A 29 9.007 0.934 -1.746 1.00 61.21 H new ATOM 0 HD2 ARG A 29 7.327 2.549 -1.110 1.00 31.11 H new ATOM 0 HD3 ARG A 29 7.627 2.270 0.593 1.00 31.11 H new ATOM 0 HE ARG A 29 10.108 2.909 -0.433 1.00 54.15 H new ATOM 0 HH11 ARG A 29 6.972 4.557 -0.340 1.00 63.14 H new ATOM 0 HH12 ARG A 29 7.703 6.165 -0.372 1.00 63.14 H new ATOM 0 HH21 ARG A 29 11.012 4.966 -0.463 1.00 1.00 H new ATOM 0 HH22 ARG A 29 9.972 6.394 -0.441 1.00 1.00 H new ATOM 387 N ASN A 30 7.481 -1.635 -2.863 1.00 55.41 N ATOM 388 CA ASN A 30 7.917 -2.245 -4.057 1.00 41.50 C ATOM 389 C ASN A 30 7.369 -3.622 -4.012 1.00 54.23 C ATOM 390 O ASN A 30 7.909 -4.563 -4.564 1.00 70.55 O ATOM 391 CB ASN A 30 9.440 -2.260 -4.068 1.00 51.01 C ATOM 392 CG ASN A 30 10.059 -2.854 -2.805 1.00 72.11 C ATOM 393 OD1 ASN A 30 10.284 -2.148 -1.824 1.00 52.11 O ATOM 394 ND2 ASN A 30 10.336 -4.127 -2.816 1.00 1.41 N ATOM 0 H ASN A 30 7.702 -2.180 -2.030 1.00 55.41 H new ATOM 0 HA ASN A 30 7.586 -1.723 -4.955 1.00 41.50 H new ATOM 0 HB2 ASN A 30 9.782 -2.830 -4.932 1.00 51.01 H new ATOM 0 HB3 ASN A 30 9.803 -1.240 -4.195 1.00 51.01 H new ATOM 0 HD21 ASN A 30 10.752 -4.566 -1.994 1.00 1.41 H new ATOM 0 HD22 ASN A 30 10.137 -4.685 -3.646 1.00 1.41 H new TER 401 ASN A 30