USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, 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 Single : A 1 GLY N :NH3+ 168:sc=-0.00326 (180deg=-0.143) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0558 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0.906 K(o=0.91,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0725 USER MOD Single : A 20 THR OG1 : rot -160:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0853 USER MOD Single : A 29 ASN : amide:sc= -0.255 K(o=-0.25,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.282 10.967 -4.734 1.00 0.00 N ATOM 2 CA GLY A 1 -1.024 11.648 -4.490 1.00 0.00 C ATOM 3 C GLY A 1 0.166 10.774 -4.815 1.00 0.00 C ATOM 4 O GLY A 1 1.163 10.786 -4.097 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.060 11.514 -4.313 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.436 10.878 -5.759 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.253 10.020 -4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.981 12.557 -5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.974 11.954 -3.445 1.00 0.00 H new ATOM 8 N LEU A 2 0.042 10.019 -5.906 1.00 0.00 N ATOM 9 CA LEU A 2 1.089 9.110 -6.375 1.00 0.00 C ATOM 10 C LEU A 2 1.360 7.999 -5.359 1.00 0.00 C ATOM 11 O LEU A 2 2.157 8.159 -4.435 1.00 0.00 O ATOM 12 CB LEU A 2 2.382 9.873 -6.684 1.00 0.00 C ATOM 13 CG LEU A 2 3.507 9.025 -7.284 1.00 0.00 C ATOM 14 CD1 LEU A 2 3.123 8.523 -8.668 1.00 0.00 C ATOM 15 CD2 LEU A 2 4.801 9.821 -7.342 1.00 0.00 C ATOM 0 H LEU A 2 -0.792 10.020 -6.493 1.00 0.00 H new ATOM 0 HA LEU A 2 0.730 8.649 -7.295 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.151 10.684 -7.375 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.744 10.331 -5.764 1.00 0.00 H new ATOM 0 HG LEU A 2 3.664 8.160 -6.640 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.936 7.923 -9.076 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.222 7.913 -8.597 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.935 9.373 -9.324 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.590 9.203 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.656 10.706 -7.961 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.086 10.126 -6.335 1.00 0.00 H new ATOM 27 N PRO A 3 0.704 6.843 -5.526 1.00 0.00 N ATOM 28 CA PRO A 3 0.886 5.706 -4.630 1.00 0.00 C ATOM 29 C PRO A 3 2.253 5.053 -4.818 1.00 0.00 C ATOM 30 O PRO A 3 2.588 4.600 -5.912 1.00 0.00 O ATOM 31 CB PRO A 3 -0.234 4.747 -5.033 1.00 0.00 C ATOM 32 CG PRO A 3 -0.540 5.086 -6.453 1.00 0.00 C ATOM 33 CD PRO A 3 -0.254 6.556 -6.608 1.00 0.00 C ATOM 0 HA PRO A 3 0.846 5.995 -3.580 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.081 3.708 -4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.111 4.876 -4.399 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.074 4.497 -7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.581 4.865 -6.690 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.169 6.780 -7.587 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.161 7.153 -6.508 1.00 0.00 H new ATOM 41 N VAL A 4 3.040 5.023 -3.751 1.00 0.00 N ATOM 42 CA VAL A 4 4.376 4.438 -3.797 1.00 0.00 C ATOM 43 C VAL A 4 4.306 2.936 -4.038 1.00 0.00 C ATOM 44 O VAL A 4 5.094 2.373 -4.794 1.00 0.00 O ATOM 45 CB VAL A 4 5.158 4.713 -2.494 1.00 0.00 C ATOM 46 CG1 VAL A 4 6.595 4.227 -2.612 1.00 0.00 C ATOM 47 CG2 VAL A 4 5.120 6.193 -2.145 1.00 0.00 C ATOM 0 H VAL A 4 2.776 5.398 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 4 4.903 4.909 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 4 4.677 4.159 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.126 4.432 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.602 3.154 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.089 4.747 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.677 6.364 -1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.570 6.769 -2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.086 6.508 -2.007 1.00 0.00 H new ATOM 57 N CYS A 5 3.356 2.295 -3.384 1.00 0.00 N ATOM 58 CA CYS A 5 3.169 0.859 -3.520 1.00 0.00 C ATOM 59 C CYS A 5 2.219 0.545 -4.665 1.00 0.00 C ATOM 60 O CYS A 5 2.510 -0.277 -5.529 1.00 0.00 O ATOM 61 CB CYS A 5 2.640 0.277 -2.213 1.00 0.00 C ATOM 62 SG CYS A 5 3.756 0.535 -0.795 1.00 0.00 S ATOM 0 H CYS A 5 2.698 2.747 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 5 4.133 0.403 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.673 0.727 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.472 -0.792 -2.343 1.00 0.00 H new ATOM 67 N GLY A 6 1.084 1.216 -4.655 1.00 0.00 N ATOM 68 CA GLY A 6 0.089 1.021 -5.695 1.00 0.00 C ATOM 69 C GLY A 6 -0.957 -0.006 -5.319 1.00 0.00 C ATOM 70 O GLY A 6 -2.134 0.155 -5.641 1.00 0.00 O ATOM 0 H GLY A 6 0.827 1.899 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.401 1.972 -5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.586 0.708 -6.613 1.00 0.00 H new ATOM 74 N GLU A 7 -0.523 -1.066 -4.647 1.00 0.00 N ATOM 75 CA GLU A 7 -1.418 -2.138 -4.225 1.00 0.00 C ATOM 76 C GLU A 7 -2.531 -1.593 -3.339 1.00 0.00 C ATOM 77 O GLU A 7 -2.282 -0.795 -2.434 1.00 0.00 O ATOM 78 CB GLU A 7 -0.642 -3.202 -3.451 1.00 0.00 C ATOM 79 CG GLU A 7 0.707 -3.536 -4.057 1.00 0.00 C ATOM 80 CD GLU A 7 1.465 -4.557 -3.238 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.543 -4.392 -2.004 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.004 -5.516 -3.825 1.00 0.00 O ATOM 0 H GLU A 7 0.452 -1.207 -4.381 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.856 -2.581 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.495 -2.858 -2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.242 -4.111 -3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.565 -3.917 -5.068 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.301 -2.626 -4.140 1.00 0.00 H new ATOM 89 N THR A 8 -3.753 -2.023 -3.593 1.00 0.00 N ATOM 90 CA THR A 8 -4.885 -1.581 -2.813 1.00 0.00 C ATOM 91 C THR A 8 -5.093 -2.477 -1.595 1.00 0.00 C ATOM 92 O THR A 8 -5.198 -3.696 -1.714 1.00 0.00 O ATOM 93 CB THR A 8 -6.159 -1.563 -3.665 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.186 -2.703 -4.534 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.248 -0.289 -4.490 1.00 0.00 C ATOM 0 H THR A 8 -3.984 -2.681 -4.338 1.00 0.00 H new ATOM 0 HA THR A 8 -4.674 -0.568 -2.470 1.00 0.00 H new ATOM 0 HB THR A 8 -7.015 -1.598 -2.992 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.004 -2.684 -5.073 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.162 -0.304 -5.084 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.261 0.575 -3.825 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.385 -0.224 -5.153 1.00 0.00 H new ATOM 103 N CYS A 9 -5.168 -1.865 -0.426 1.00 0.00 N ATOM 104 CA CYS A 9 -5.378 -2.602 0.813 1.00 0.00 C ATOM 105 C CYS A 9 -6.864 -2.692 1.115 1.00 0.00 C ATOM 106 O CYS A 9 -7.290 -2.544 2.256 1.00 0.00 O ATOM 107 CB CYS A 9 -4.663 -1.919 1.972 1.00 0.00 C ATOM 108 SG CYS A 9 -4.564 -2.930 3.486 1.00 0.00 S ATOM 0 H CYS A 9 -5.086 -0.855 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.969 -3.605 0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.653 -1.656 1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.178 -0.987 2.204 1.00 0.00 H new ATOM 113 N VAL A 10 -7.651 -2.917 0.080 1.00 0.00 N ATOM 114 CA VAL A 10 -9.094 -3.004 0.232 1.00 0.00 C ATOM 115 C VAL A 10 -9.482 -4.170 1.142 1.00 0.00 C ATOM 116 O VAL A 10 -10.425 -4.074 1.925 1.00 0.00 O ATOM 117 CB VAL A 10 -9.807 -3.116 -1.139 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.342 -4.345 -1.910 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.319 -3.131 -0.967 1.00 0.00 C ATOM 0 H VAL A 10 -7.317 -3.043 -0.876 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.427 -2.079 0.703 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.537 -2.235 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.862 -4.393 -2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.268 -4.281 -2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.563 -5.242 -1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.796 -3.210 -1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.607 -3.984 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.639 -2.209 -0.481 1.00 0.00 H new ATOM 129 N GLY A 11 -8.734 -5.260 1.041 1.00 0.00 N ATOM 130 CA GLY A 11 -9.000 -6.424 1.863 1.00 0.00 C ATOM 131 C GLY A 11 -8.148 -6.465 3.117 1.00 0.00 C ATOM 132 O GLY A 11 -7.924 -7.534 3.679 1.00 0.00 O ATOM 0 H GLY A 11 -7.945 -5.359 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.053 -6.431 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.820 -7.326 1.277 1.00 0.00 H new ATOM 136 N GLY A 12 -7.685 -5.297 3.555 1.00 0.00 N ATOM 137 CA GLY A 12 -6.863 -5.212 4.753 1.00 0.00 C ATOM 138 C GLY A 12 -5.585 -6.027 4.657 1.00 0.00 C ATOM 139 O GLY A 12 -5.194 -6.691 5.616 1.00 0.00 O ATOM 0 H GLY A 12 -7.865 -4.402 3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.608 -4.169 4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.443 -5.556 5.610 1.00 0.00 H new ATOM 143 N THR A 13 -4.934 -5.974 3.506 1.00 0.00 N ATOM 144 CA THR A 13 -3.702 -6.710 3.300 1.00 0.00 C ATOM 145 C THR A 13 -2.812 -6.012 2.275 1.00 0.00 C ATOM 146 O THR A 13 -3.295 -5.256 1.429 1.00 0.00 O ATOM 147 CB THR A 13 -3.987 -8.160 2.856 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.775 -8.925 2.819 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.662 -8.199 1.489 1.00 0.00 C ATOM 0 H THR A 13 -5.240 -5.428 2.701 1.00 0.00 H new ATOM 0 HA THR A 13 -3.175 -6.739 4.254 1.00 0.00 H new ATOM 0 HB THR A 13 -4.665 -8.599 3.588 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.975 -9.842 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.849 -9.235 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.608 -7.659 1.535 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.012 -7.732 0.749 1.00 0.00 H new ATOM 157 N CYS A 14 -1.521 -6.284 2.360 1.00 0.00 N ATOM 158 CA CYS A 14 -0.536 -5.712 1.450 1.00 0.00 C ATOM 159 C CYS A 14 0.430 -6.801 1.005 1.00 0.00 C ATOM 160 O CYS A 14 0.856 -7.628 1.813 1.00 0.00 O ATOM 161 CB CYS A 14 0.229 -4.566 2.118 1.00 0.00 C ATOM 162 SG CYS A 14 -0.808 -3.132 2.572 1.00 0.00 S ATOM 0 H CYS A 14 -1.123 -6.908 3.062 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.054 -5.306 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.717 -4.945 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.018 -4.230 1.445 1.00 0.00 H new ATOM 167 N ASN A 15 0.748 -6.815 -0.280 1.00 0.00 N ATOM 168 CA ASN A 15 1.642 -7.821 -0.843 1.00 0.00 C ATOM 169 C ASN A 15 3.109 -7.404 -0.742 1.00 0.00 C ATOM 170 O ASN A 15 3.955 -8.186 -0.308 1.00 0.00 O ATOM 171 CB ASN A 15 1.263 -8.082 -2.303 1.00 0.00 C ATOM 172 CG ASN A 15 2.323 -8.852 -3.068 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.582 -10.024 -2.800 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.943 -8.186 -4.030 1.00 0.00 N ATOM 0 H ASN A 15 0.399 -6.138 -0.958 1.00 0.00 H new ATOM 0 HA ASN A 15 1.527 -8.737 -0.263 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.326 -8.638 -2.334 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.085 -7.129 -2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.667 -8.645 -4.583 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.696 -7.214 -4.218 1.00 0.00 H new ATOM 181 N THR A 16 3.408 -6.182 -1.157 1.00 0.00 N ATOM 182 CA THR A 16 4.774 -5.685 -1.128 1.00 0.00 C ATOM 183 C THR A 16 5.257 -5.423 0.300 1.00 0.00 C ATOM 184 O THR A 16 4.710 -4.576 1.024 1.00 0.00 O ATOM 185 CB THR A 16 4.916 -4.400 -1.970 1.00 0.00 C ATOM 186 OG1 THR A 16 4.538 -4.663 -3.328 1.00 0.00 O ATOM 187 CG2 THR A 16 6.346 -3.878 -1.941 1.00 0.00 C ATOM 0 H THR A 16 2.723 -5.517 -1.517 1.00 0.00 H new ATOM 0 HA THR A 16 5.400 -6.465 -1.561 1.00 0.00 H new ATOM 0 HB THR A 16 4.260 -3.643 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.629 -3.843 -3.857 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.415 -2.972 -2.543 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.630 -3.653 -0.913 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.018 -4.635 -2.346 1.00 0.00 H new ATOM 195 N PRO A 17 6.314 -6.142 0.720 1.00 0.00 N ATOM 196 CA PRO A 17 6.894 -5.988 2.049 1.00 0.00 C ATOM 197 C PRO A 17 7.371 -4.562 2.273 1.00 0.00 C ATOM 198 O PRO A 17 8.046 -3.978 1.424 1.00 0.00 O ATOM 199 CB PRO A 17 8.076 -6.965 2.060 1.00 0.00 C ATOM 200 CG PRO A 17 8.348 -7.266 0.624 1.00 0.00 C ATOM 201 CD PRO A 17 7.028 -7.150 -0.080 1.00 0.00 C ATOM 0 HA PRO A 17 6.175 -6.193 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.948 -6.523 2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.832 -7.872 2.613 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.074 -6.567 0.209 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.766 -8.266 0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.149 -6.832 -1.115 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.496 -8.101 -0.099 1.00 0.00 H new ATOM 209 N GLY A 18 6.992 -3.996 3.402 1.00 0.00 N ATOM 210 CA GLY A 18 7.365 -2.636 3.696 1.00 0.00 C ATOM 211 C GLY A 18 6.215 -1.683 3.462 1.00 0.00 C ATOM 212 O GLY A 18 6.256 -0.534 3.891 1.00 0.00 O ATOM 0 H GLY A 18 6.432 -4.455 4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.694 -2.564 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.211 -2.347 3.073 1.00 0.00 H new ATOM 216 N CYS A 19 5.177 -2.159 2.780 1.00 0.00 N ATOM 217 CA CYS A 19 4.020 -1.318 2.514 1.00 0.00 C ATOM 218 C CYS A 19 3.022 -1.406 3.657 1.00 0.00 C ATOM 219 O CYS A 19 2.550 -2.485 4.015 1.00 0.00 O ATOM 220 CB CYS A 19 3.349 -1.714 1.196 1.00 0.00 C ATOM 221 SG CYS A 19 4.348 -1.336 -0.280 1.00 0.00 S ATOM 0 H CYS A 19 5.115 -3.107 2.408 1.00 0.00 H new ATOM 0 HA CYS A 19 4.365 -0.288 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.135 -2.783 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.392 -1.199 1.117 1.00 0.00 H new ATOM 226 N THR A 20 2.709 -0.256 4.223 1.00 0.00 N ATOM 227 CA THR A 20 1.771 -0.158 5.320 1.00 0.00 C ATOM 228 C THR A 20 0.363 0.025 4.775 1.00 0.00 C ATOM 229 O THR A 20 0.164 0.723 3.778 1.00 0.00 O ATOM 230 CB THR A 20 2.122 1.035 6.224 1.00 0.00 C ATOM 231 OG1 THR A 20 3.534 1.281 6.169 1.00 0.00 O ATOM 232 CG2 THR A 20 1.707 0.770 7.663 1.00 0.00 C ATOM 0 H THR A 20 3.101 0.639 3.932 1.00 0.00 H new ATOM 0 HA THR A 20 1.825 -1.076 5.906 1.00 0.00 H new ATOM 0 HB THR A 20 1.579 1.909 5.865 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.806 1.804 6.952 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.967 1.630 8.281 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.631 0.604 7.707 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.226 -0.114 8.034 1.00 0.00 H new ATOM 240 N CYS A 21 -0.606 -0.605 5.411 1.00 0.00 N ATOM 241 CA CYS A 21 -1.979 -0.500 4.959 1.00 0.00 C ATOM 242 C CYS A 21 -2.566 0.866 5.290 1.00 0.00 C ATOM 243 O CYS A 21 -2.648 1.257 6.452 1.00 0.00 O ATOM 244 CB CYS A 21 -2.842 -1.593 5.587 1.00 0.00 C ATOM 245 SG CYS A 21 -4.570 -1.588 5.008 1.00 0.00 S ATOM 0 H CYS A 21 -0.470 -1.190 6.235 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.976 -0.625 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.398 -2.564 5.368 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.831 -1.474 6.670 1.00 0.00 H new ATOM 250 N SER A 22 -2.991 1.567 4.256 1.00 0.00 N ATOM 251 CA SER A 22 -3.605 2.868 4.396 1.00 0.00 C ATOM 252 C SER A 22 -4.907 2.824 3.616 1.00 0.00 C ATOM 253 O SER A 22 -5.050 3.479 2.582 1.00 0.00 O ATOM 254 CB SER A 22 -2.675 3.967 3.868 1.00 0.00 C ATOM 255 OG SER A 22 -3.201 5.259 4.120 1.00 0.00 O ATOM 0 H SER A 22 -2.918 1.245 3.291 1.00 0.00 H new ATOM 0 HA SER A 22 -3.796 3.101 5.444 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.696 3.874 4.338 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.527 3.836 2.796 1.00 0.00 H new ATOM 0 HG SER A 22 -2.584 5.937 3.773 1.00 0.00 H new ATOM 261 N TRP A 23 -5.812 1.969 4.105 1.00 0.00 N ATOM 262 CA TRP A 23 -7.115 1.706 3.488 1.00 0.00 C ATOM 263 C TRP A 23 -7.663 2.906 2.717 1.00 0.00 C ATOM 264 O TRP A 23 -7.721 4.022 3.233 1.00 0.00 O ATOM 265 CB TRP A 23 -8.123 1.285 4.560 1.00 0.00 C ATOM 266 CG TRP A 23 -9.256 0.459 4.025 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.240 -0.881 3.773 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.562 0.919 3.659 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.457 -1.287 3.282 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.286 -0.198 3.202 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.189 2.167 3.675 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.606 -0.105 2.768 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.499 2.260 3.243 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.195 1.130 2.796 1.00 0.00 C ATOM 0 H TRP A 23 -5.655 1.431 4.957 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.966 0.901 2.768 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.604 0.718 5.333 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.528 2.177 5.037 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.392 -1.530 3.936 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.703 -2.242 3.020 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.660 3.044 4.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.145 -0.975 2.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.994 3.220 3.250 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.218 1.235 2.466 1.00 0.00 H new ATOM 285 N PRO A 24 -8.060 2.683 1.455 1.00 0.00 N ATOM 286 CA PRO A 24 -8.007 1.375 0.813 1.00 0.00 C ATOM 287 C PRO A 24 -6.758 1.150 -0.053 1.00 0.00 C ATOM 288 O PRO A 24 -6.834 0.466 -1.073 1.00 0.00 O ATOM 289 CB PRO A 24 -9.253 1.426 -0.068 1.00 0.00 C ATOM 290 CG PRO A 24 -9.392 2.868 -0.464 1.00 0.00 C ATOM 291 CD PRO A 24 -8.616 3.690 0.544 1.00 0.00 C ATOM 0 HA PRO A 24 -7.966 0.563 1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.144 0.785 -0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.133 1.079 0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.005 3.029 -1.470 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.441 3.164 -0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.831 4.275 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.262 4.394 1.070 1.00 0.00 H new ATOM 299 N VAL A 25 -5.614 1.717 0.333 1.00 0.00 N ATOM 300 CA VAL A 25 -4.388 1.553 -0.458 1.00 0.00 C ATOM 301 C VAL A 25 -3.138 1.373 0.408 1.00 0.00 C ATOM 302 O VAL A 25 -2.982 2.008 1.444 1.00 0.00 O ATOM 303 CB VAL A 25 -4.151 2.753 -1.409 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.167 2.763 -2.544 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.197 4.071 -0.646 1.00 0.00 C ATOM 0 H VAL A 25 -5.508 2.285 1.174 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.547 0.644 -1.038 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.157 2.639 -1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.976 3.616 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.080 1.841 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.173 2.839 -2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.028 4.897 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.174 4.185 -0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.422 4.075 0.121 1.00 0.00 H new ATOM 315 N CYS A 26 -2.241 0.510 -0.038 1.00 0.00 N ATOM 316 CA CYS A 26 -0.991 0.268 0.667 1.00 0.00 C ATOM 317 C CYS A 26 0.026 1.346 0.300 1.00 0.00 C ATOM 318 O CYS A 26 0.160 1.702 -0.874 1.00 0.00 O ATOM 319 CB CYS A 26 -0.439 -1.118 0.327 1.00 0.00 C ATOM 320 SG CYS A 26 -1.547 -2.486 0.794 1.00 0.00 S ATOM 0 H CYS A 26 -2.355 -0.038 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.181 0.306 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.246 -1.169 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.519 -1.251 0.830 1.00 0.00 H new ATOM 325 N THR A 27 0.741 1.863 1.286 1.00 0.00 N ATOM 326 CA THR A 27 1.738 2.891 1.032 1.00 0.00 C ATOM 327 C THR A 27 2.858 2.816 2.060 1.00 0.00 C ATOM 328 O THR A 27 2.735 2.140 3.076 1.00 0.00 O ATOM 329 CB THR A 27 1.115 4.305 1.030 1.00 0.00 C ATOM 330 OG1 THR A 27 2.072 5.265 0.560 1.00 0.00 O ATOM 331 CG2 THR A 27 0.632 4.701 2.420 1.00 0.00 C ATOM 0 H THR A 27 0.651 1.590 2.265 1.00 0.00 H new ATOM 0 HA THR A 27 2.150 2.705 0.040 1.00 0.00 H new ATOM 0 HB THR A 27 0.255 4.289 0.361 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.667 6.158 0.561 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.199 5.701 2.384 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.122 3.991 2.759 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.473 4.695 3.113 1.00 0.00 H new ATOM 339 N ARG A 28 3.948 3.513 1.788 1.00 0.00 N ATOM 340 CA ARG A 28 5.093 3.530 2.688 1.00 0.00 C ATOM 341 C ARG A 28 4.868 4.532 3.812 1.00 0.00 C ATOM 342 O ARG A 28 5.448 5.616 3.816 1.00 0.00 O ATOM 343 CB ARG A 28 6.374 3.864 1.921 1.00 0.00 C ATOM 344 CG ARG A 28 6.674 2.884 0.799 1.00 0.00 C ATOM 345 CD ARG A 28 6.819 1.461 1.320 1.00 0.00 C ATOM 346 NE ARG A 28 6.820 0.473 0.239 1.00 0.00 N ATOM 347 CZ ARG A 28 7.810 0.309 -0.639 1.00 0.00 C ATOM 348 NH1 ARG A 28 8.929 1.021 -0.534 1.00 0.00 N ATOM 349 NH2 ARG A 28 7.683 -0.582 -1.616 1.00 0.00 N ATOM 0 H ARG A 28 4.066 4.078 0.947 1.00 0.00 H new ATOM 0 HA ARG A 28 5.204 2.538 3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.289 4.868 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.213 3.877 2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.874 2.921 0.059 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.592 3.181 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.746 1.377 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.002 1.243 2.008 1.00 0.00 H new ATOM 0 HE ARG A 28 6.005 -0.133 0.151 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.034 1.698 0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.682 0.890 -1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.831 -1.137 -1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.438 -0.711 -2.290 1.00 0.00 H new ATOM 363 N ASN A 29 4.014 4.163 4.754 1.00 0.00 N ATOM 364 CA ASN A 29 3.702 5.032 5.883 1.00 0.00 C ATOM 365 C ASN A 29 4.845 5.023 6.896 1.00 0.00 C ATOM 366 O ASN A 29 5.639 4.082 6.938 1.00 0.00 O ATOM 367 CB ASN A 29 2.395 4.590 6.553 1.00 0.00 C ATOM 368 CG ASN A 29 1.919 5.556 7.626 1.00 0.00 C ATOM 369 OD1 ASN A 29 2.613 5.815 8.607 1.00 0.00 O ATOM 370 ND2 ASN A 29 0.720 6.093 7.450 1.00 0.00 N ATOM 0 H ASN A 29 3.524 3.269 4.761 1.00 0.00 H new ATOM 0 HA ASN A 29 3.576 6.049 5.511 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.620 4.490 5.793 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.536 3.604 6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.346 6.744 8.141 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.171 5.856 6.624 1.00 0.00 H new TER 377 ASN A 29