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 Set 1.1: A 20 THR OG1 : rot -70:sc= -0.671 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.306 K(o=-0.37,f=-1.8) USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.107) USER MOD Single : A 8 THR OG1 : rot 40:sc= 0.0345 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00516 USER MOD Single : A 15 ASN : amide:sc= 0.867 K(o=0.87,f=0) USER MOD Single : A 16 THR OG1 : rot 29:sc= 1.05 USER MOD Single : A 22 SER OG : rot -160:sc= -0.0546 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0548 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.259 11.190 -8.280 1.00 0.00 N ATOM 2 CA GLY A 1 6.610 10.663 -8.246 1.00 0.00 C ATOM 3 C GLY A 1 6.626 9.150 -8.226 1.00 0.00 C ATOM 4 O GLY A 1 7.404 8.546 -7.490 1.00 0.00 O ATOM 0 H1 GLY A 1 5.283 12.218 -8.123 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.832 10.992 -9.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.692 10.739 -7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.161 11.020 -9.116 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.126 11.043 -7.364 1.00 0.00 H new ATOM 8 N LEU A 2 5.752 8.556 -9.045 1.00 0.00 N ATOM 9 CA LEU A 2 5.618 7.099 -9.158 1.00 0.00 C ATOM 10 C LEU A 2 4.975 6.497 -7.907 1.00 0.00 C ATOM 11 O LEU A 2 5.236 6.926 -6.783 1.00 0.00 O ATOM 12 CB LEU A 2 6.970 6.419 -9.440 1.00 0.00 C ATOM 13 CG LEU A 2 7.453 6.466 -10.896 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.843 7.880 -11.305 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.622 5.514 -11.095 1.00 0.00 C ATOM 0 H LEU A 2 5.115 9.074 -9.651 1.00 0.00 H new ATOM 0 HA LEU A 2 4.962 6.911 -10.008 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.728 6.886 -8.811 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.901 5.375 -9.134 1.00 0.00 H new ATOM 0 HG LEU A 2 6.628 6.150 -11.534 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.181 7.879 -12.341 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.980 8.539 -11.205 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.648 8.236 -10.662 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.954 5.558 -12.132 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.443 5.803 -10.439 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.308 4.498 -10.857 1.00 0.00 H new ATOM 27 N PRO A 3 4.107 5.489 -8.088 1.00 0.00 N ATOM 28 CA PRO A 3 3.429 4.832 -6.973 1.00 0.00 C ATOM 29 C PRO A 3 4.414 4.076 -6.088 1.00 0.00 C ATOM 30 O PRO A 3 5.127 3.191 -6.557 1.00 0.00 O ATOM 31 CB PRO A 3 2.458 3.855 -7.650 1.00 0.00 C ATOM 32 CG PRO A 3 2.393 4.283 -9.078 1.00 0.00 C ATOM 33 CD PRO A 3 3.721 4.912 -9.381 1.00 0.00 C ATOM 0 HA PRO A 3 2.929 5.547 -6.320 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.812 2.828 -7.564 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.474 3.894 -7.184 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.206 3.432 -9.733 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.580 4.992 -9.237 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.447 4.177 -9.729 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.641 5.674 -10.157 1.00 0.00 H new ATOM 41 N VAL A 4 4.448 4.440 -4.812 1.00 0.00 N ATOM 42 CA VAL A 4 5.342 3.818 -3.851 1.00 0.00 C ATOM 43 C VAL A 4 5.014 2.345 -3.644 1.00 0.00 C ATOM 44 O VAL A 4 5.894 1.531 -3.382 1.00 0.00 O ATOM 45 CB VAL A 4 5.289 4.556 -2.500 1.00 0.00 C ATOM 46 CG1 VAL A 4 5.974 5.909 -2.607 1.00 0.00 C ATOM 47 CG2 VAL A 4 3.851 4.724 -2.024 1.00 0.00 C ATOM 0 H VAL A 4 3.858 5.173 -4.418 1.00 0.00 H new ATOM 0 HA VAL A 4 6.350 3.888 -4.260 1.00 0.00 H new ATOM 0 HB VAL A 4 5.820 3.952 -1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.928 6.417 -1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.016 5.768 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.470 6.513 -3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.843 5.248 -1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.290 5.301 -2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.391 3.743 -1.904 1.00 0.00 H new ATOM 57 N CYS A 5 3.742 2.018 -3.771 1.00 0.00 N ATOM 58 CA CYS A 5 3.279 0.648 -3.609 1.00 0.00 C ATOM 59 C CYS A 5 2.277 0.307 -4.699 1.00 0.00 C ATOM 60 O CYS A 5 2.420 -0.680 -5.413 1.00 0.00 O ATOM 61 CB CYS A 5 2.636 0.462 -2.233 1.00 0.00 C ATOM 62 SG CYS A 5 3.736 0.856 -0.830 1.00 0.00 S ATOM 0 H CYS A 5 3.003 2.687 -3.988 1.00 0.00 H new ATOM 0 HA CYS A 5 4.135 -0.022 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.748 1.092 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.301 -0.571 -2.138 1.00 0.00 H new ATOM 67 N GLY A 6 1.265 1.147 -4.821 1.00 0.00 N ATOM 68 CA GLY A 6 0.240 0.946 -5.829 1.00 0.00 C ATOM 69 C GLY A 6 -0.851 -0.007 -5.379 1.00 0.00 C ATOM 70 O GLY A 6 -2.030 0.237 -5.632 1.00 0.00 O ATOM 0 H GLY A 6 1.131 1.972 -4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.206 1.907 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.702 0.559 -6.737 1.00 0.00 H new ATOM 74 N GLU A 7 -0.450 -1.088 -4.721 1.00 0.00 N ATOM 75 CA GLU A 7 -1.387 -2.093 -4.232 1.00 0.00 C ATOM 76 C GLU A 7 -2.447 -1.471 -3.332 1.00 0.00 C ATOM 77 O GLU A 7 -2.151 -0.620 -2.488 1.00 0.00 O ATOM 78 CB GLU A 7 -0.649 -3.173 -3.452 1.00 0.00 C ATOM 79 CG GLU A 7 0.457 -3.857 -4.237 1.00 0.00 C ATOM 80 CD GLU A 7 1.273 -4.799 -3.378 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.058 -4.825 -2.148 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.144 -5.507 -3.922 1.00 0.00 O ATOM 0 H GLU A 7 0.527 -1.292 -4.512 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.875 -2.533 -5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.221 -2.729 -2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.367 -3.925 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.020 -4.412 -5.067 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.114 -3.102 -4.669 1.00 0.00 H new ATOM 89 N THR A 8 -3.676 -1.908 -3.512 1.00 0.00 N ATOM 90 CA THR A 8 -4.779 -1.419 -2.724 1.00 0.00 C ATOM 91 C THR A 8 -5.054 -2.347 -1.548 1.00 0.00 C ATOM 92 O THR A 8 -5.228 -3.552 -1.719 1.00 0.00 O ATOM 93 CB THR A 8 -6.042 -1.286 -3.587 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.166 -2.423 -4.452 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.004 -0.012 -4.417 1.00 0.00 C ATOM 0 H THR A 8 -3.934 -2.609 -4.206 1.00 0.00 H new ATOM 0 HA THR A 8 -4.508 -0.436 -2.340 1.00 0.00 H new ATOM 0 HB THR A 8 -6.904 -1.239 -2.922 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.910 -3.234 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.910 0.057 -5.019 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.941 0.852 -3.755 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.134 -0.031 -5.073 1.00 0.00 H new ATOM 103 N CYS A 9 -5.104 -1.781 -0.356 1.00 0.00 N ATOM 104 CA CYS A 9 -5.368 -2.563 0.844 1.00 0.00 C ATOM 105 C CYS A 9 -6.864 -2.630 1.099 1.00 0.00 C ATOM 106 O CYS A 9 -7.319 -2.547 2.236 1.00 0.00 O ATOM 107 CB CYS A 9 -4.670 -1.947 2.050 1.00 0.00 C ATOM 108 SG CYS A 9 -4.624 -3.031 3.516 1.00 0.00 S ATOM 0 H CYS A 9 -4.966 -0.784 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.980 -3.570 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.649 -1.686 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.175 -1.018 2.314 1.00 0.00 H new ATOM 113 N VAL A 10 -7.627 -2.765 0.030 1.00 0.00 N ATOM 114 CA VAL A 10 -9.075 -2.829 0.135 1.00 0.00 C ATOM 115 C VAL A 10 -9.511 -4.058 0.932 1.00 0.00 C ATOM 116 O VAL A 10 -10.485 -4.012 1.684 1.00 0.00 O ATOM 117 CB VAL A 10 -9.748 -2.812 -1.261 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.295 -3.992 -2.111 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.265 -2.789 -1.132 1.00 0.00 C ATOM 0 H VAL A 10 -7.269 -2.833 -0.923 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.404 -1.939 0.671 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.434 -1.899 -1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.786 -3.950 -3.083 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.214 -3.948 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.560 -4.924 -1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.714 -2.777 -2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.598 -3.676 -0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.570 -1.897 -0.585 1.00 0.00 H new ATOM 129 N GLY A 11 -8.771 -5.145 0.775 1.00 0.00 N ATOM 130 CA GLY A 11 -9.078 -6.365 1.493 1.00 0.00 C ATOM 131 C GLY A 11 -8.249 -6.519 2.753 1.00 0.00 C ATOM 132 O GLY A 11 -8.063 -7.631 3.243 1.00 0.00 O ATOM 0 H GLY A 11 -7.959 -5.204 0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.136 -6.373 1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.905 -7.221 0.840 1.00 0.00 H new ATOM 136 N GLY A 12 -7.759 -5.396 3.277 1.00 0.00 N ATOM 137 CA GLY A 12 -6.955 -5.416 4.490 1.00 0.00 C ATOM 138 C GLY A 12 -5.678 -6.225 4.347 1.00 0.00 C ATOM 139 O GLY A 12 -5.298 -6.960 5.256 1.00 0.00 O ATOM 0 H GLY A 12 -7.906 -4.468 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.700 -4.393 4.766 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.549 -5.828 5.306 1.00 0.00 H new ATOM 143 N THR A 13 -5.015 -6.093 3.205 1.00 0.00 N ATOM 144 CA THR A 13 -3.786 -6.820 2.958 1.00 0.00 C ATOM 145 C THR A 13 -2.871 -6.061 2.004 1.00 0.00 C ATOM 146 O THR A 13 -3.332 -5.286 1.163 1.00 0.00 O ATOM 147 CB THR A 13 -4.076 -8.225 2.392 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.855 -8.955 2.203 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.833 -8.146 1.072 1.00 0.00 C ATOM 0 H THR A 13 -5.311 -5.489 2.439 1.00 0.00 H new ATOM 0 HA THR A 13 -3.278 -6.923 3.917 1.00 0.00 H new ATOM 0 HB THR A 13 -4.699 -8.747 3.118 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.058 -9.844 1.845 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.022 -9.153 0.700 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.782 -7.633 1.227 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.238 -7.596 0.343 1.00 0.00 H new ATOM 157 N CYS A 14 -1.581 -6.315 2.137 1.00 0.00 N ATOM 158 CA CYS A 14 -0.564 -5.701 1.294 1.00 0.00 C ATOM 159 C CYS A 14 0.463 -6.763 0.920 1.00 0.00 C ATOM 160 O CYS A 14 0.854 -7.575 1.759 1.00 0.00 O ATOM 161 CB CYS A 14 0.119 -4.527 2.009 1.00 0.00 C ATOM 162 SG CYS A 14 -0.992 -3.131 2.399 1.00 0.00 S ATOM 0 H CYS A 14 -1.205 -6.956 2.836 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.037 -5.304 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.564 -4.891 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.935 -4.163 1.385 1.00 0.00 H new ATOM 167 N ASN A 15 0.872 -6.771 -0.337 1.00 0.00 N ATOM 168 CA ASN A 15 1.834 -7.748 -0.830 1.00 0.00 C ATOM 169 C ASN A 15 3.263 -7.220 -0.745 1.00 0.00 C ATOM 170 O ASN A 15 4.163 -7.924 -0.283 1.00 0.00 O ATOM 171 CB ASN A 15 1.490 -8.122 -2.276 1.00 0.00 C ATOM 172 CG ASN A 15 2.620 -8.837 -2.994 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.961 -9.976 -2.677 1.00 0.00 O ATOM 174 ND2 ASN A 15 3.209 -8.161 -3.969 1.00 0.00 N ATOM 0 H ASN A 15 0.551 -6.107 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 15 1.774 -8.635 -0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.606 -8.759 -2.279 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.233 -7.217 -2.827 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.978 -8.583 -4.490 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.894 -7.218 -4.199 1.00 0.00 H new ATOM 181 N THR A 16 3.470 -5.992 -1.202 1.00 0.00 N ATOM 182 CA THR A 16 4.797 -5.388 -1.189 1.00 0.00 C ATOM 183 C THR A 16 5.307 -5.164 0.240 1.00 0.00 C ATOM 184 O THR A 16 4.746 -4.370 1.010 1.00 0.00 O ATOM 185 CB THR A 16 4.816 -4.054 -1.964 1.00 0.00 C ATOM 186 OG1 THR A 16 4.410 -4.270 -3.322 1.00 0.00 O ATOM 187 CG2 THR A 16 6.208 -3.433 -1.953 1.00 0.00 C ATOM 0 H THR A 16 2.738 -5.395 -1.586 1.00 0.00 H new ATOM 0 HA THR A 16 5.465 -6.092 -1.686 1.00 0.00 H new ATOM 0 HB THR A 16 4.122 -3.372 -1.473 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.798 -5.035 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.192 -2.494 -2.506 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.513 -3.243 -0.924 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.916 -4.118 -2.421 1.00 0.00 H new ATOM 195 N PRO A 17 6.396 -5.864 0.609 1.00 0.00 N ATOM 196 CA PRO A 17 6.997 -5.746 1.934 1.00 0.00 C ATOM 197 C PRO A 17 7.489 -4.332 2.187 1.00 0.00 C ATOM 198 O PRO A 17 8.222 -3.763 1.380 1.00 0.00 O ATOM 199 CB PRO A 17 8.170 -6.732 1.904 1.00 0.00 C ATOM 200 CG PRO A 17 7.890 -7.639 0.754 1.00 0.00 C ATOM 201 CD PRO A 17 7.125 -6.816 -0.243 1.00 0.00 C ATOM 0 HA PRO A 17 6.286 -5.963 2.732 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.119 -6.211 1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.239 -7.290 2.838 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.816 -8.017 0.320 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.310 -8.505 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.789 -6.307 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.447 -7.428 -0.837 1.00 0.00 H new ATOM 209 N GLY A 18 7.058 -3.764 3.296 1.00 0.00 N ATOM 210 CA GLY A 18 7.437 -2.412 3.619 1.00 0.00 C ATOM 211 C GLY A 18 6.264 -1.476 3.471 1.00 0.00 C ATOM 212 O GLY A 18 6.264 -0.368 4.014 1.00 0.00 O ATOM 0 H GLY A 18 6.451 -4.216 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.815 -2.370 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.248 -2.091 2.966 1.00 0.00 H new ATOM 216 N CYS A 19 5.248 -1.922 2.739 1.00 0.00 N ATOM 217 CA CYS A 19 4.064 -1.107 2.537 1.00 0.00 C ATOM 218 C CYS A 19 3.064 -1.338 3.661 1.00 0.00 C ATOM 219 O CYS A 19 2.649 -2.467 3.925 1.00 0.00 O ATOM 220 CB CYS A 19 3.422 -1.404 1.181 1.00 0.00 C ATOM 221 SG CYS A 19 4.462 -0.947 -0.245 1.00 0.00 S ATOM 0 H CYS A 19 5.224 -2.834 2.282 1.00 0.00 H new ATOM 0 HA CYS A 19 4.365 -0.060 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.192 -2.468 1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.475 -0.869 1.114 1.00 0.00 H new ATOM 226 N THR A 20 2.681 -0.255 4.318 1.00 0.00 N ATOM 227 CA THR A 20 1.728 -0.310 5.408 1.00 0.00 C ATOM 228 C THR A 20 0.319 -0.099 4.872 1.00 0.00 C ATOM 229 O THR A 20 0.117 0.633 3.905 1.00 0.00 O ATOM 230 CB THR A 20 2.046 0.753 6.473 1.00 0.00 C ATOM 231 OG1 THR A 20 3.457 0.770 6.721 1.00 0.00 O ATOM 232 CG2 THR A 20 1.308 0.469 7.773 1.00 0.00 C ATOM 0 H THR A 20 3.023 0.683 4.109 1.00 0.00 H new ATOM 0 HA THR A 20 1.797 -1.293 5.875 1.00 0.00 H new ATOM 0 HB THR A 20 1.718 1.722 6.098 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.717 -0.050 7.190 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.553 1.238 8.506 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.234 0.472 7.590 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.608 -0.506 8.156 1.00 0.00 H new ATOM 240 N CYS A 21 -0.645 -0.754 5.485 1.00 0.00 N ATOM 241 CA CYS A 21 -2.025 -0.645 5.050 1.00 0.00 C ATOM 242 C CYS A 21 -2.638 0.694 5.442 1.00 0.00 C ATOM 243 O CYS A 21 -2.580 1.109 6.599 1.00 0.00 O ATOM 244 CB CYS A 21 -2.862 -1.781 5.632 1.00 0.00 C ATOM 245 SG CYS A 21 -4.603 -1.761 5.097 1.00 0.00 S ATOM 0 H CYS A 21 -0.500 -1.368 6.286 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.026 -0.714 3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.415 -2.733 5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.825 -1.726 6.720 1.00 0.00 H new ATOM 250 N SER A 22 -3.243 1.347 4.466 1.00 0.00 N ATOM 251 CA SER A 22 -3.908 2.619 4.664 1.00 0.00 C ATOM 252 C SER A 22 -5.172 2.602 3.823 1.00 0.00 C ATOM 253 O SER A 22 -5.264 3.279 2.799 1.00 0.00 O ATOM 254 CB SER A 22 -2.990 3.776 4.272 1.00 0.00 C ATOM 255 OG SER A 22 -1.796 3.744 5.035 1.00 0.00 O ATOM 0 H SER A 22 -3.286 1.005 3.506 1.00 0.00 H new ATOM 0 HA SER A 22 -4.160 2.765 5.714 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.752 3.715 3.210 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.504 4.725 4.429 1.00 0.00 H new ATOM 0 HG SER A 22 -1.372 4.627 5.017 1.00 0.00 H new ATOM 261 N TRP A 23 -6.107 1.748 4.252 1.00 0.00 N ATOM 262 CA TRP A 23 -7.380 1.511 3.571 1.00 0.00 C ATOM 263 C TRP A 23 -7.900 2.746 2.836 1.00 0.00 C ATOM 264 O TRP A 23 -7.982 3.836 3.405 1.00 0.00 O ATOM 265 CB TRP A 23 -8.428 1.039 4.580 1.00 0.00 C ATOM 266 CG TRP A 23 -9.541 0.248 3.960 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.524 -1.078 3.646 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.828 0.736 3.563 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.721 -1.449 3.086 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.541 -0.352 3.025 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.449 1.987 3.616 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.839 -0.227 2.542 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.739 2.111 3.135 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.422 1.010 2.606 1.00 0.00 C ATOM 0 H TRP A 23 -5.996 1.192 5.100 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.199 0.741 2.821 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.940 0.430 5.341 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.849 1.907 5.088 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.689 -1.742 3.814 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.961 -2.388 2.767 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.930 2.841 4.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.368 -1.075 2.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.228 3.073 3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.430 1.139 2.241 1.00 0.00 H new ATOM 285 N PRO A 24 -8.246 2.585 1.549 1.00 0.00 N ATOM 286 CA PRO A 24 -8.164 1.311 0.847 1.00 0.00 C ATOM 287 C PRO A 24 -6.891 1.147 0.000 1.00 0.00 C ATOM 288 O PRO A 24 -6.935 0.525 -1.059 1.00 0.00 O ATOM 289 CB PRO A 24 -9.389 1.397 -0.062 1.00 0.00 C ATOM 290 CG PRO A 24 -9.534 2.857 -0.384 1.00 0.00 C ATOM 291 CD PRO A 24 -8.769 3.633 0.669 1.00 0.00 C ATOM 0 HA PRO A 24 -8.133 0.463 1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.251 0.805 -0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.279 1.013 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.142 3.071 -1.378 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.585 3.147 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.967 4.225 0.228 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.416 4.325 1.208 1.00 0.00 H new ATOM 299 N VAL A 25 -5.762 1.699 0.448 1.00 0.00 N ATOM 300 CA VAL A 25 -4.514 1.593 -0.323 1.00 0.00 C ATOM 301 C VAL A 25 -3.281 1.372 0.559 1.00 0.00 C ATOM 302 O VAL A 25 -3.188 1.889 1.669 1.00 0.00 O ATOM 303 CB VAL A 25 -4.267 2.853 -1.192 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.276 2.951 -2.324 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.300 4.117 -0.341 1.00 0.00 C ATOM 0 H VAL A 25 -5.681 2.216 1.324 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.650 0.719 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.274 2.758 -1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.075 3.845 -2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.195 2.070 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.283 3.008 -1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.124 4.987 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.275 4.208 0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.525 4.062 0.423 1.00 0.00 H new ATOM 315 N CYS A 26 -2.324 0.612 0.046 1.00 0.00 N ATOM 316 CA CYS A 26 -1.084 0.360 0.766 1.00 0.00 C ATOM 317 C CYS A 26 -0.110 1.516 0.529 1.00 0.00 C ATOM 318 O CYS A 26 0.145 1.889 -0.618 1.00 0.00 O ATOM 319 CB CYS A 26 -0.461 -0.968 0.320 1.00 0.00 C ATOM 320 SG CYS A 26 -1.541 -2.414 0.579 1.00 0.00 S ATOM 0 H CYS A 26 -2.382 0.159 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.301 0.289 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.207 -0.902 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.472 -1.121 0.863 1.00 0.00 H new ATOM 325 N THR A 27 0.433 2.077 1.598 1.00 0.00 N ATOM 326 CA THR A 27 1.374 3.182 1.478 1.00 0.00 C ATOM 327 C THR A 27 2.767 2.735 1.912 1.00 0.00 C ATOM 328 O THR A 27 2.939 1.631 2.420 1.00 0.00 O ATOM 329 CB THR A 27 0.932 4.403 2.314 1.00 0.00 C ATOM 330 OG1 THR A 27 1.710 5.556 1.957 1.00 0.00 O ATOM 331 CG2 THR A 27 1.081 4.136 3.806 1.00 0.00 C ATOM 0 H THR A 27 0.240 1.787 2.557 1.00 0.00 H new ATOM 0 HA THR A 27 1.396 3.483 0.431 1.00 0.00 H new ATOM 0 HB THR A 27 -0.120 4.588 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.420 6.324 2.492 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.762 5.015 4.367 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.464 3.283 4.086 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.125 3.919 4.034 1.00 0.00 H new ATOM 339 N ARG A 28 3.751 3.599 1.735 1.00 0.00 N ATOM 340 CA ARG A 28 5.109 3.285 2.130 1.00 0.00 C ATOM 341 C ARG A 28 5.321 3.721 3.568 1.00 0.00 C ATOM 342 O ARG A 28 4.880 4.800 3.967 1.00 0.00 O ATOM 343 CB ARG A 28 6.132 3.974 1.221 1.00 0.00 C ATOM 344 CG ARG A 28 6.126 5.490 1.334 1.00 0.00 C ATOM 345 CD ARG A 28 7.419 6.095 0.814 1.00 0.00 C ATOM 346 NE ARG A 28 7.498 7.536 1.074 1.00 0.00 N ATOM 347 CZ ARG A 28 7.594 8.079 2.295 1.00 0.00 C ATOM 348 NH1 ARG A 28 7.664 7.308 3.379 1.00 0.00 N ATOM 349 NH2 ARG A 28 7.631 9.403 2.428 1.00 0.00 N ATOM 0 H ARG A 28 3.633 4.523 1.320 1.00 0.00 H new ATOM 0 HA ARG A 28 5.256 2.209 2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.128 3.604 1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.932 3.695 0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.283 5.894 0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.982 5.777 2.376 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.267 5.596 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.497 5.916 -0.258 1.00 0.00 H new ATOM 0 HE ARG A 28 7.479 8.166 0.272 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.645 6.293 3.285 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.737 7.733 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.586 10.000 1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.704 9.821 3.356 1.00 0.00 H new ATOM 363 N ASN A 29 5.982 2.892 4.349 1.00 0.00 N ATOM 364 CA ASN A 29 6.223 3.230 5.740 1.00 0.00 C ATOM 365 C ASN A 29 7.442 4.141 5.874 1.00 0.00 C ATOM 366 O ASN A 29 7.874 4.770 4.899 1.00 0.00 O ATOM 367 CB ASN A 29 6.406 1.963 6.579 1.00 0.00 C ATOM 368 CG ASN A 29 6.434 2.247 8.069 1.00 0.00 C ATOM 369 OD1 ASN A 29 7.362 2.872 8.580 1.00 0.00 O ATOM 370 ND2 ASN A 29 5.408 1.799 8.774 1.00 0.00 N ATOM 0 H ASN A 29 6.358 1.991 4.052 1.00 0.00 H new ATOM 0 HA ASN A 29 5.352 3.768 6.114 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.596 1.267 6.361 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.335 1.471 6.289 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.367 1.968 9.779 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.658 1.285 8.312 1.00 0.00 H new TER 377 ASN A 29