USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 3 ASN :FLIP amide:sc= -3.74! C(o=-4.6!,f=-2.5!) USER MOD Set 1.2: A 6 SER OG : rot 74:sc= 1.2 USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.115 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 1.04 K(o=1,f=-4.9!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.2 K(o=-1.2,f=-4.1!) USER MOD Single : A 13 SER OG : rot 170:sc= -0.0603 USER MOD Single : A 14 SER OG : rot 180:sc= -0.537 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= -0.129 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.806 -13.097 2.646 1.00 0.00 N ATOM 2 CA ALA A 1 5.478 -12.898 1.335 1.00 0.00 C ATOM 3 C ALA A 1 4.552 -12.201 0.345 1.00 0.00 C ATOM 4 O ALA A 1 3.428 -11.833 0.686 1.00 0.00 O ATOM 5 CB ALA A 1 5.942 -14.233 0.773 1.00 0.00 C ATOM 0 H1 ALA A 1 5.292 -12.535 3.374 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.814 -12.791 2.578 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.841 -14.104 2.905 1.00 0.00 H new ATOM 0 HA ALA A 1 6.347 -12.259 1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.432 -14.073 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.644 -14.695 1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.082 -14.889 0.636 1.00 0.00 H new ATOM 13 N GLN A 2 5.030 -12.032 -0.886 1.00 0.00 N ATOM 14 CA GLN A 2 4.232 -11.382 -1.937 1.00 0.00 C ATOM 15 C GLN A 2 3.722 -10.018 -1.482 1.00 0.00 C ATOM 16 O GLN A 2 3.824 -9.660 -0.309 1.00 0.00 O ATOM 17 CB GLN A 2 3.060 -12.285 -2.310 1.00 0.00 C ATOM 18 CG GLN A 2 2.944 -12.553 -3.802 1.00 0.00 C ATOM 19 CD GLN A 2 2.090 -11.523 -4.516 1.00 0.00 C ATOM 20 OE1 GLN A 2 2.501 -10.377 -4.696 1.00 0.00 O ATOM 21 NE2 GLN A 2 0.893 -11.929 -4.926 1.00 0.00 N ATOM 0 H GLN A 2 5.958 -12.332 -1.184 1.00 0.00 H new ATOM 0 HA GLN A 2 4.867 -11.224 -2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.164 -13.235 -1.786 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.135 -11.828 -1.959 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.940 -12.563 -4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.517 -13.544 -3.957 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.594 -12.889 -4.755 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.273 -11.281 -5.412 1.00 0.00 H new ATOM 30 N ASN A 3 3.180 -9.258 -2.425 1.00 0.00 N ATOM 31 CA ASN A 3 2.657 -7.934 -2.141 1.00 0.00 C ATOM 32 C ASN A 3 1.126 -7.961 -2.033 1.00 0.00 C ATOM 33 O ASN A 3 0.436 -7.573 -2.975 1.00 0.00 O ATOM 34 CB ASN A 3 3.077 -6.982 -3.255 1.00 0.00 C ATOM 35 CG ASN A 3 2.403 -5.640 -3.157 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.052 -5.110 -4.305 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 2.202 -5.095 -2.072 1.00 0.00 N flip ATOM 0 H ASN A 3 3.092 -9.542 -3.401 1.00 0.00 H new ATOM 0 HA ASN A 3 3.060 -7.594 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.158 -6.844 -3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.843 -7.432 -4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.496 -5.553 -1.209 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.741 -4.186 -2.036 1.00 0.00 H new ATOM 44 N PRO A 4 0.561 -8.426 -0.898 1.00 0.00 N ATOM 45 CA PRO A 4 -0.901 -8.490 -0.731 1.00 0.00 C ATOM 46 C PRO A 4 -1.557 -7.116 -0.709 1.00 0.00 C ATOM 47 O PRO A 4 -2.779 -6.987 -0.854 1.00 0.00 O ATOM 48 CB PRO A 4 -1.078 -9.188 0.621 1.00 0.00 C ATOM 49 CG PRO A 4 0.198 -8.935 1.347 1.00 0.00 C ATOM 50 CD PRO A 4 1.269 -8.932 0.299 1.00 0.00 C ATOM 0 HA PRO A 4 -1.375 -9.010 -1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.931 -8.784 1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.257 -10.256 0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.165 -7.982 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.383 -9.707 2.093 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.104 -8.288 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.677 -9.930 0.135 1.00 0.00 H new ATOM 58 N CYS A 5 -0.743 -6.093 -0.523 1.00 0.00 N ATOM 59 CA CYS A 5 -1.229 -4.735 -0.470 1.00 0.00 C ATOM 60 C CYS A 5 -1.846 -4.321 -1.794 1.00 0.00 C ATOM 61 O CYS A 5 -2.775 -3.531 -1.824 1.00 0.00 O ATOM 62 CB CYS A 5 -0.088 -3.812 -0.068 1.00 0.00 C ATOM 63 SG CYS A 5 0.792 -4.399 1.412 1.00 0.00 S ATOM 0 H CYS A 5 0.266 -6.183 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.018 -4.663 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.616 -3.727 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.482 -2.813 0.119 1.00 0.00 H new ATOM 68 N SER A 6 -1.340 -4.883 -2.883 1.00 0.00 N ATOM 69 CA SER A 6 -1.879 -4.596 -4.213 1.00 0.00 C ATOM 70 C SER A 6 -3.345 -5.006 -4.277 1.00 0.00 C ATOM 71 O SER A 6 -4.186 -4.310 -4.846 1.00 0.00 O ATOM 72 CB SER A 6 -1.090 -5.329 -5.299 1.00 0.00 C ATOM 73 OG SER A 6 0.016 -4.559 -5.735 1.00 0.00 O ATOM 0 H SER A 6 -0.559 -5.539 -2.876 1.00 0.00 H new ATOM 0 HA SER A 6 -1.790 -3.524 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.741 -6.287 -4.915 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.743 -5.544 -6.145 1.00 0.00 H new ATOM 0 HG SER A 6 0.714 -4.569 -5.047 1.00 0.00 H new ATOM 79 N LEU A 7 -3.626 -6.151 -3.667 1.00 0.00 N ATOM 80 CA LEU A 7 -4.972 -6.713 -3.606 1.00 0.00 C ATOM 81 C LEU A 7 -5.855 -5.843 -2.736 1.00 0.00 C ATOM 82 O LEU A 7 -7.061 -5.721 -2.956 1.00 0.00 O ATOM 83 CB LEU A 7 -4.925 -8.119 -3.019 1.00 0.00 C ATOM 84 CG LEU A 7 -5.936 -9.107 -3.604 1.00 0.00 C ATOM 85 CD1 LEU A 7 -7.345 -8.543 -3.519 1.00 0.00 C ATOM 86 CD2 LEU A 7 -5.579 -9.443 -5.044 1.00 0.00 C ATOM 0 H LEU A 7 -2.922 -6.721 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.379 -6.754 -4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.923 -8.522 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.089 -8.051 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.900 -10.025 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.050 -9.260 -3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.599 -8.354 -2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.398 -7.610 -4.080 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.308 -10.147 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.587 -8.532 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.586 -9.891 -5.078 1.00 0.00 H new ATOM 98 N GLN A 8 -5.228 -5.256 -1.735 1.00 0.00 N ATOM 99 CA GLN A 8 -5.924 -4.393 -0.784 1.00 0.00 C ATOM 100 C GLN A 8 -6.047 -2.973 -1.335 1.00 0.00 C ATOM 101 O GLN A 8 -7.018 -2.269 -1.057 1.00 0.00 O ATOM 102 CB GLN A 8 -5.180 -4.361 0.557 1.00 0.00 C ATOM 103 CG GLN A 8 -4.631 -5.709 1.003 1.00 0.00 C ATOM 104 CD GLN A 8 -4.781 -5.932 2.494 1.00 0.00 C ATOM 105 OE1 GLN A 8 -5.747 -6.547 2.947 1.00 0.00 O ATOM 106 NE2 GLN A 8 -3.824 -5.434 3.268 1.00 0.00 N ATOM 0 H GLN A 8 -4.230 -5.359 -1.554 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.923 -4.800 -0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.355 -3.652 0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.856 -3.985 1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.148 -6.504 0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.577 -5.776 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.041 -4.931 2.851 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.872 -5.555 4.280 1.00 0.00 H new ATOM 115 N GLN A 9 -5.056 -2.563 -2.113 1.00 0.00 N ATOM 116 CA GLN A 9 -5.033 -1.234 -2.710 1.00 0.00 C ATOM 117 C GLN A 9 -4.387 -1.289 -4.096 1.00 0.00 C ATOM 118 O GLN A 9 -3.165 -1.390 -4.208 1.00 0.00 O ATOM 119 CB GLN A 9 -4.255 -0.267 -1.816 1.00 0.00 C ATOM 120 CG GLN A 9 -4.968 0.062 -0.513 1.00 0.00 C ATOM 121 CD GLN A 9 -4.259 -0.507 0.706 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.631 -1.567 1.210 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.232 0.189 1.192 1.00 0.00 N ATOM 0 H GLN A 9 -4.248 -3.139 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.059 -0.880 -2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.280 -0.699 -1.589 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.074 0.657 -2.365 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.046 1.144 -0.410 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.985 -0.329 -0.552 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.953 1.063 0.747 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.725 -0.153 2.009 1.00 0.00 H new ATOM 132 N PRO A 10 -5.192 -1.236 -5.176 1.00 0.00 N ATOM 133 CA PRO A 10 -4.669 -1.295 -6.545 1.00 0.00 C ATOM 134 C PRO A 10 -3.455 -0.396 -6.765 1.00 0.00 C ATOM 135 O PRO A 10 -3.382 0.713 -6.237 1.00 0.00 O ATOM 136 CB PRO A 10 -5.851 -0.814 -7.384 1.00 0.00 C ATOM 137 CG PRO A 10 -7.049 -1.239 -6.609 1.00 0.00 C ATOM 138 CD PRO A 10 -6.667 -1.126 -5.158 1.00 0.00 C ATOM 0 HA PRO A 10 -4.314 -2.294 -6.799 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.828 0.267 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.841 -1.261 -8.378 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.906 -0.605 -6.837 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.333 -2.261 -6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.993 -0.178 -4.730 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.121 -1.917 -4.561 1.00 0.00 H new ATOM 146 N GLY A 11 -2.518 -0.883 -7.573 1.00 0.00 N ATOM 147 CA GLY A 11 -1.316 -0.113 -7.888 1.00 0.00 C ATOM 148 C GLY A 11 -0.280 -0.069 -6.776 1.00 0.00 C ATOM 149 O GLY A 11 0.859 0.332 -7.017 1.00 0.00 O ATOM 0 H GLY A 11 -2.565 -1.799 -8.019 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.854 -0.536 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.609 0.908 -8.134 1.00 0.00 H new ATOM 153 N CYS A 12 -0.656 -0.445 -5.556 1.00 0.00 N ATOM 154 CA CYS A 12 0.279 -0.397 -4.439 1.00 0.00 C ATOM 155 C CYS A 12 1.567 -1.145 -4.715 1.00 0.00 C ATOM 156 O CYS A 12 1.596 -2.366 -4.868 1.00 0.00 O ATOM 157 CB CYS A 12 -0.350 -1.020 -3.216 1.00 0.00 C ATOM 158 SG CYS A 12 0.664 -0.956 -1.704 1.00 0.00 S ATOM 0 H CYS A 12 -1.589 -0.782 -5.319 1.00 0.00 H new ATOM 0 HA CYS A 12 0.512 0.656 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.298 -0.519 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.580 -2.063 -3.436 1.00 0.00 H new ATOM 163 N SER A 13 2.626 -0.377 -4.696 1.00 0.00 N ATOM 164 CA SER A 13 3.979 -0.875 -4.857 1.00 0.00 C ATOM 165 C SER A 13 4.314 -1.911 -3.791 1.00 0.00 C ATOM 166 O SER A 13 4.093 -1.675 -2.605 1.00 0.00 O ATOM 167 CB SER A 13 4.978 0.279 -4.814 1.00 0.00 C ATOM 168 OG SER A 13 6.312 -0.200 -4.781 1.00 0.00 O ATOM 0 H SER A 13 2.577 0.633 -4.566 1.00 0.00 H new ATOM 0 HA SER A 13 4.047 -1.361 -5.830 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.839 0.917 -5.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.788 0.896 -3.935 1.00 0.00 H new ATOM 0 HG SER A 13 6.931 0.547 -4.916 1.00 0.00 H new ATOM 174 N SER A 14 4.887 -3.028 -4.196 1.00 0.00 N ATOM 175 CA SER A 14 5.293 -4.055 -3.233 1.00 0.00 C ATOM 176 C SER A 14 6.304 -3.470 -2.259 1.00 0.00 C ATOM 177 O SER A 14 6.346 -3.825 -1.081 1.00 0.00 O ATOM 178 CB SER A 14 5.926 -5.242 -3.943 1.00 0.00 C ATOM 179 OG SER A 14 6.343 -6.229 -3.017 1.00 0.00 O ATOM 0 H SER A 14 5.084 -3.254 -5.171 1.00 0.00 H new ATOM 0 HA SER A 14 4.405 -4.392 -2.699 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.211 -5.675 -4.642 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.781 -4.905 -4.529 1.00 0.00 H new ATOM 0 HG SER A 14 6.745 -6.981 -3.500 1.00 0.00 H new ATOM 185 N ALA A 15 7.115 -2.559 -2.783 1.00 0.00 N ATOM 186 CA ALA A 15 8.144 -1.881 -2.015 1.00 0.00 C ATOM 187 C ALA A 15 7.531 -1.040 -0.912 1.00 0.00 C ATOM 188 O ALA A 15 8.227 -0.594 0.001 1.00 0.00 O ATOM 189 CB ALA A 15 9.014 -1.025 -2.924 1.00 0.00 C ATOM 0 H ALA A 15 7.074 -2.270 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 15 8.775 -2.639 -1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.779 -0.525 -2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.491 -1.658 -3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.396 -0.278 -3.422 1.00 0.00 H new ATOM 195 N CYS A 16 6.223 -0.837 -0.986 1.00 0.00 N ATOM 196 CA CYS A 16 5.540 -0.057 0.037 1.00 0.00 C ATOM 197 C CYS A 16 5.295 -0.941 1.249 1.00 0.00 C ATOM 198 O CYS A 16 5.104 -0.451 2.362 1.00 0.00 O ATOM 199 CB CYS A 16 4.197 0.492 -0.467 1.00 0.00 C ATOM 200 SG CYS A 16 4.322 1.902 -1.616 1.00 0.00 S ATOM 0 H CYS A 16 5.622 -1.194 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 16 6.173 0.791 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.655 -0.314 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.600 0.796 0.393 1.00 0.00 H new ATOM 205 N ALA A 17 5.318 -2.255 1.027 1.00 0.00 N ATOM 206 CA ALA A 17 5.115 -3.207 2.111 1.00 0.00 C ATOM 207 C ALA A 17 6.320 -3.243 3.047 1.00 0.00 C ATOM 208 O ALA A 17 7.423 -2.859 2.660 1.00 0.00 O ATOM 209 CB ALA A 17 4.814 -4.597 1.555 1.00 0.00 C ATOM 0 H ALA A 17 5.474 -2.679 0.113 1.00 0.00 H new ATOM 0 HA ALA A 17 4.254 -2.877 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.665 -5.294 2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.911 -4.558 0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.651 -4.933 0.942 1.00 0.00 H new ATOM 215 N PRO A 18 6.128 -3.692 4.303 1.00 0.00 N ATOM 216 CA PRO A 18 4.824 -4.164 4.815 1.00 0.00 C ATOM 217 C PRO A 18 3.848 -3.047 5.219 1.00 0.00 C ATOM 218 O PRO A 18 2.710 -3.326 5.598 1.00 0.00 O ATOM 219 CB PRO A 18 5.225 -4.942 6.064 1.00 0.00 C ATOM 220 CG PRO A 18 6.457 -4.263 6.553 1.00 0.00 C ATOM 221 CD PRO A 18 7.193 -3.801 5.326 1.00 0.00 C ATOM 0 HA PRO A 18 4.291 -4.724 4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.436 -4.919 6.815 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.415 -5.990 5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.208 -3.421 7.198 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.070 -4.945 7.142 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.689 -2.845 5.492 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.963 -4.512 5.029 1.00 0.00 H new ATOM 229 N ALA A 19 4.287 -1.795 5.151 1.00 0.00 N ATOM 230 CA ALA A 19 3.446 -0.664 5.524 1.00 0.00 C ATOM 231 C ALA A 19 2.282 -0.511 4.568 1.00 0.00 C ATOM 232 O ALA A 19 1.116 -0.568 4.956 1.00 0.00 O ATOM 233 CB ALA A 19 4.271 0.616 5.578 1.00 0.00 C ATOM 0 H ALA A 19 5.224 -1.537 4.840 1.00 0.00 H new ATOM 0 HA ALA A 19 3.039 -0.857 6.517 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.629 1.451 5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.065 0.506 6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.710 0.808 4.599 1.00 0.00 H new ATOM 239 N CYS A 20 2.629 -0.321 3.309 1.00 0.00 N ATOM 240 CA CYS A 20 1.676 -0.157 2.251 1.00 0.00 C ATOM 241 C CYS A 20 0.676 0.956 2.557 1.00 0.00 C ATOM 242 O CYS A 20 -0.532 0.779 2.400 1.00 0.00 O ATOM 243 CB CYS A 20 0.956 -1.461 1.999 1.00 0.00 C ATOM 244 SG CYS A 20 2.059 -2.887 1.829 1.00 0.00 S ATOM 0 H CYS A 20 3.599 -0.277 2.998 1.00 0.00 H new ATOM 0 HA CYS A 20 2.220 0.133 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.262 -1.646 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.359 -1.366 1.092 1.00 0.00 H new ATOM 249 N ARG A 21 1.186 2.101 2.993 1.00 0.00 N ATOM 250 CA ARG A 21 0.326 3.241 3.320 1.00 0.00 C ATOM 251 C ARG A 21 -0.359 3.778 2.071 1.00 0.00 C ATOM 252 O ARG A 21 0.174 3.694 0.966 1.00 0.00 O ATOM 253 CB ARG A 21 1.117 4.363 4.009 1.00 0.00 C ATOM 254 CG ARG A 21 1.511 4.043 5.443 1.00 0.00 C ATOM 255 CD ARG A 21 2.052 5.269 6.157 1.00 0.00 C ATOM 256 NE ARG A 21 2.227 5.038 7.589 1.00 0.00 N ATOM 257 CZ ARG A 21 3.007 5.780 8.372 1.00 0.00 C ATOM 258 NH1 ARG A 21 3.684 6.803 7.867 1.00 0.00 N ATOM 259 NH2 ARG A 21 3.109 5.498 9.664 1.00 0.00 N ATOM 0 H ARG A 21 2.183 2.269 3.129 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.435 2.885 4.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.018 4.568 3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.519 5.275 4.001 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.645 3.659 5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.265 3.256 5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.008 5.552 5.716 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.371 6.106 6.006 1.00 0.00 H new ATOM 0 HE ARG A 21 1.721 4.261 8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.608 7.024 6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.280 7.368 8.472 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.590 4.713 10.057 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.707 6.066 10.264 1.00 0.00 H new ATOM 273 N LEU A 22 -1.552 4.326 2.267 1.00 0.00 N ATOM 274 CA LEU A 22 -2.348 4.883 1.177 1.00 0.00 C ATOM 275 C LEU A 22 -1.493 5.741 0.264 1.00 0.00 C ATOM 276 O LEU A 22 -1.430 5.523 -0.945 1.00 0.00 O ATOM 277 CB LEU A 22 -3.516 5.714 1.724 1.00 0.00 C ATOM 278 CG LEU A 22 -4.371 6.405 0.659 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.787 6.621 1.170 1.00 0.00 C ATOM 280 CD2 LEU A 22 -3.742 7.728 0.250 1.00 0.00 C ATOM 0 H LEU A 22 -1.995 4.397 3.183 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.748 4.048 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.158 5.064 2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.118 6.473 2.398 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.418 5.760 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.381 7.113 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.236 5.659 1.415 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.760 7.246 2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.362 8.207 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.666 8.379 1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.747 7.547 -0.156 1.00 0.00 H new ATOM 292 N SER A 23 -0.842 6.720 0.862 1.00 0.00 N ATOM 293 CA SER A 23 0.018 7.635 0.124 1.00 0.00 C ATOM 294 C SER A 23 1.096 6.888 -0.660 1.00 0.00 C ATOM 295 O SER A 23 1.601 7.388 -1.661 1.00 0.00 O ATOM 296 CB SER A 23 0.670 8.633 1.081 1.00 0.00 C ATOM 297 OG SER A 23 -0.121 9.802 1.216 1.00 0.00 O ATOM 0 H SER A 23 -0.891 6.906 1.864 1.00 0.00 H new ATOM 0 HA SER A 23 -0.607 8.171 -0.591 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.808 8.169 2.057 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.660 8.901 0.713 1.00 0.00 H new ATOM 0 HG SER A 23 0.317 10.424 1.834 1.00 0.00 H new ATOM 303 N CYS A 24 1.472 5.707 -0.182 1.00 0.00 N ATOM 304 CA CYS A 24 2.515 4.924 -0.835 1.00 0.00 C ATOM 305 C CYS A 24 1.941 3.935 -1.839 1.00 0.00 C ATOM 306 O CYS A 24 2.471 3.789 -2.938 1.00 0.00 O ATOM 307 CB CYS A 24 3.375 4.185 0.210 1.00 0.00 C ATOM 308 SG CYS A 24 4.917 3.451 -0.445 1.00 0.00 S ATOM 0 H CYS A 24 1.073 5.273 0.650 1.00 0.00 H new ATOM 0 HA CYS A 24 3.146 5.623 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.632 4.882 1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.775 3.394 0.659 1.00 0.00 H new ATOM 313 N CYS A 25 0.866 3.244 -1.474 1.00 0.00 N ATOM 314 CA CYS A 25 0.276 2.284 -2.378 1.00 0.00 C ATOM 315 C CYS A 25 -0.129 2.928 -3.696 1.00 0.00 C ATOM 316 O CYS A 25 0.448 2.642 -4.745 1.00 0.00 O ATOM 317 CB CYS A 25 -0.904 1.576 -1.708 1.00 0.00 C ATOM 318 SG CYS A 25 -0.391 0.305 -0.525 1.00 0.00 S ATOM 0 H CYS A 25 0.397 3.333 -0.572 1.00 0.00 H new ATOM 0 HA CYS A 25 1.030 1.534 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.519 2.315 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.529 1.119 -2.475 1.00 0.00 H new ATOM 323 N SER A 26 -1.113 3.796 -3.638 1.00 0.00 N ATOM 324 CA SER A 26 -1.592 4.479 -4.827 1.00 0.00 C ATOM 325 C SER A 26 -0.633 5.566 -5.287 1.00 0.00 C ATOM 326 O SER A 26 -0.207 5.598 -6.442 1.00 0.00 O ATOM 327 CB SER A 26 -2.992 5.025 -4.587 1.00 0.00 C ATOM 328 OG SER A 26 -2.975 6.112 -3.680 1.00 0.00 O ATOM 0 H SER A 26 -1.601 4.049 -2.779 1.00 0.00 H new ATOM 0 HA SER A 26 -1.641 3.753 -5.638 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.426 5.346 -5.534 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.631 4.233 -4.196 1.00 0.00 H new ATOM 0 HG SER A 26 -2.515 5.844 -2.857 1.00 0.00 H new ATOM 334 N LEU A 27 -0.321 6.461 -4.369 1.00 0.00 N ATOM 335 CA LEU A 27 0.571 7.582 -4.644 1.00 0.00 C ATOM 336 C LEU A 27 2.019 7.245 -4.297 1.00 0.00 C ATOM 337 O LEU A 27 2.742 8.075 -3.743 1.00 0.00 O ATOM 338 CB LEU A 27 0.119 8.808 -3.849 1.00 0.00 C ATOM 339 CG LEU A 27 0.794 10.124 -4.240 1.00 0.00 C ATOM 340 CD1 LEU A 27 0.058 10.777 -5.398 1.00 0.00 C ATOM 341 CD2 LEU A 27 0.858 11.066 -3.047 1.00 0.00 C ATOM 0 H LEU A 27 -0.675 6.436 -3.413 1.00 0.00 H new ATOM 0 HA LEU A 27 0.524 7.796 -5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.958 8.921 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.305 8.624 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 27 1.813 9.906 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.552 11.712 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.065 10.107 -6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.972 10.981 -5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.341 11.997 -3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.152 11.277 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.431 10.600 -2.245 1.00 0.00 H new ATOM 353 N GLY A 28 2.440 6.030 -4.622 1.00 0.00 N ATOM 354 CA GLY A 28 3.801 5.621 -4.330 1.00 0.00 C ATOM 355 C GLY A 28 4.191 4.345 -5.052 1.00 0.00 C ATOM 356 O GLY A 28 5.395 4.167 -5.333 1.00 0.00 O ATOM 357 OXT GLY A 28 3.293 3.523 -5.333 1.00 0.00 O ATOM 0 H GLY A 28 1.866 5.322 -5.081 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.486 6.420 -4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.911 5.475 -3.255 1.00 0.00 H new TER 361 GLY A 28