USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 125:sc= 1.12 USER MOD Set 1.2: A 23 THR OG1 : rot 27:sc= 0.921 USER MOD Single : A 1 ALA N :NH3+ -179:sc= 0 (180deg=-0.000228) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 80:sc= 0.638 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.895 1.922 -3.244 1.00 0.00 N ATOM 2 CA ALA A 1 4.613 1.960 -4.672 1.00 0.00 C ATOM 3 C ALA A 1 3.755 0.782 -5.121 1.00 0.00 C ATOM 4 O ALA A 1 4.149 -0.374 -4.988 1.00 0.00 O ATOM 5 CB ALA A 1 5.914 1.995 -5.460 1.00 0.00 C ATOM 0 H1 ALA A 1 5.466 2.750 -2.981 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.420 1.053 -3.017 1.00 0.00 H new ATOM 0 HA ALA A 1 4.044 2.868 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.693 2.023 -6.527 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.483 2.883 -5.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.500 1.104 -5.235 1.00 0.00 H new ATOM 11 N GLY A 2 2.589 1.102 -5.671 1.00 0.00 N ATOM 12 CA GLY A 2 1.675 0.085 -6.163 1.00 0.00 C ATOM 13 C GLY A 2 1.027 -0.733 -5.062 1.00 0.00 C ATOM 14 O GLY A 2 0.466 -1.795 -5.329 1.00 0.00 O ATOM 0 H GLY A 2 2.257 2.059 -5.786 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.895 0.565 -6.755 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.216 -0.585 -6.832 1.00 0.00 H new ATOM 18 N GLU A 3 1.089 -0.243 -3.833 1.00 0.00 N ATOM 19 CA GLU A 3 0.489 -0.950 -2.714 1.00 0.00 C ATOM 20 C GLU A 3 -0.776 -0.237 -2.253 1.00 0.00 C ATOM 21 O GLU A 3 -0.719 0.859 -1.678 1.00 0.00 O ATOM 22 CB GLU A 3 1.481 -1.053 -1.559 1.00 0.00 C ATOM 23 CG GLU A 3 1.054 -2.006 -0.460 1.00 0.00 C ATOM 24 CD GLU A 3 1.117 -3.460 -0.869 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.235 -3.990 -1.020 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.050 -4.083 -1.007 1.00 0.00 O ATOM 0 H GLU A 3 1.546 0.635 -3.587 1.00 0.00 H new ATOM 0 HA GLU A 3 0.225 -1.955 -3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.446 -1.376 -1.950 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.626 -0.062 -1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.691 -1.853 0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.035 -1.765 -0.156 1.00 0.00 H new ATOM 33 N THR A 4 -1.913 -0.863 -2.495 1.00 0.00 N ATOM 34 CA THR A 4 -3.187 -0.299 -2.097 1.00 0.00 C ATOM 35 C THR A 4 -3.764 -1.067 -0.923 1.00 0.00 C ATOM 36 O THR A 4 -3.513 -2.258 -0.769 1.00 0.00 O ATOM 37 CB THR A 4 -4.209 -0.296 -3.242 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.358 -1.620 -3.773 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.789 0.660 -4.347 1.00 0.00 C ATOM 0 H THR A 4 -1.979 -1.765 -2.967 1.00 0.00 H new ATOM 0 HA THR A 4 -2.994 0.735 -1.811 1.00 0.00 H new ATOM 0 HB THR A 4 -5.165 0.042 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.013 -1.608 -4.502 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.531 0.642 -5.145 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.713 1.670 -3.945 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.821 0.354 -4.744 1.00 0.00 H new ATOM 47 N CYS A 5 -4.547 -0.387 -0.109 1.00 0.00 N ATOM 48 CA CYS A 5 -5.157 -1.022 1.048 1.00 0.00 C ATOM 49 C CYS A 5 -6.669 -1.012 0.920 1.00 0.00 C ATOM 50 O CYS A 5 -7.384 -0.779 1.886 1.00 0.00 O ATOM 51 CB CYS A 5 -4.732 -0.319 2.343 1.00 0.00 C ATOM 52 SG CYS A 5 -5.125 -1.257 3.856 1.00 0.00 S ATOM 0 H CYS A 5 -4.777 0.600 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.813 -2.056 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.658 -0.136 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.220 0.654 2.394 1.00 0.00 H new ATOM 57 N VAL A 6 -7.153 -1.274 -0.283 1.00 0.00 N ATOM 58 CA VAL A 6 -8.589 -1.296 -0.535 1.00 0.00 C ATOM 59 C VAL A 6 -9.255 -2.401 0.281 1.00 0.00 C ATOM 60 O VAL A 6 -10.333 -2.211 0.842 1.00 0.00 O ATOM 61 CB VAL A 6 -8.903 -1.498 -2.033 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.397 -1.360 -2.296 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.115 -0.513 -2.884 1.00 0.00 C ATOM 0 H VAL A 6 -6.576 -1.474 -1.100 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.987 -0.328 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.601 -2.508 -2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.595 -1.506 -3.358 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.939 -2.110 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.728 -0.365 -1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.350 -0.672 -3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.381 0.506 -2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.048 -0.666 -2.724 1.00 0.00 H new ATOM 73 N GLY A 7 -8.589 -3.548 0.351 1.00 0.00 N ATOM 74 CA GLY A 7 -9.109 -4.676 1.104 1.00 0.00 C ATOM 75 C GLY A 7 -8.690 -4.653 2.558 1.00 0.00 C ATOM 76 O GLY A 7 -8.833 -5.644 3.273 1.00 0.00 O ATOM 0 H GLY A 7 -7.692 -3.718 -0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.197 -4.676 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.764 -5.603 0.646 1.00 0.00 H new ATOM 80 N GLY A 8 -8.168 -3.519 2.984 1.00 0.00 N ATOM 81 CA GLY A 8 -7.721 -3.355 4.357 1.00 0.00 C ATOM 82 C GLY A 8 -6.499 -4.189 4.680 1.00 0.00 C ATOM 83 O GLY A 8 -6.227 -4.490 5.842 1.00 0.00 O ATOM 0 H GLY A 8 -8.042 -2.694 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.496 -2.304 4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.531 -3.629 5.033 1.00 0.00 H new ATOM 87 N THR A 9 -5.766 -4.554 3.645 1.00 0.00 N ATOM 88 CA THR A 9 -4.560 -5.356 3.788 1.00 0.00 C ATOM 89 C THR A 9 -3.572 -5.052 2.668 1.00 0.00 C ATOM 90 O THR A 9 -3.977 -4.747 1.544 1.00 0.00 O ATOM 91 CB THR A 9 -4.887 -6.863 3.780 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.071 -7.103 3.005 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.078 -7.395 5.192 1.00 0.00 C ATOM 0 H THR A 9 -5.987 -4.304 2.681 1.00 0.00 H new ATOM 0 HA THR A 9 -4.111 -5.097 4.747 1.00 0.00 H new ATOM 0 HB THR A 9 -4.044 -7.388 3.331 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.272 -8.062 3.003 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.307 -8.460 5.152 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.164 -7.242 5.765 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.900 -6.865 5.672 1.00 0.00 H new ATOM 101 N CYS A 10 -2.283 -5.141 2.975 1.00 0.00 N ATOM 102 CA CYS A 10 -1.240 -4.887 1.989 1.00 0.00 C ATOM 103 C CYS A 10 -0.408 -6.138 1.771 1.00 0.00 C ATOM 104 O CYS A 10 -0.365 -7.030 2.622 1.00 0.00 O ATOM 105 CB CYS A 10 -0.298 -3.764 2.427 1.00 0.00 C ATOM 106 SG CYS A 10 -1.108 -2.342 3.231 1.00 0.00 S ATOM 0 H CYS A 10 -1.935 -5.388 3.901 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.743 -4.590 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.440 -4.178 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.246 -3.406 1.553 1.00 0.00 H new ATOM 111 N ASN A 11 0.268 -6.172 0.642 1.00 0.00 N ATOM 112 CA ASN A 11 1.141 -7.279 0.286 1.00 0.00 C ATOM 113 C ASN A 11 2.492 -7.094 0.963 1.00 0.00 C ATOM 114 O ASN A 11 3.118 -8.052 1.419 1.00 0.00 O ATOM 115 CB ASN A 11 1.315 -7.346 -1.235 1.00 0.00 C ATOM 116 CG ASN A 11 2.328 -8.389 -1.669 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.136 -9.587 -1.471 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.420 -7.937 -2.269 1.00 0.00 N ATOM 0 H ASN A 11 0.230 -5.432 -0.059 1.00 0.00 H new ATOM 0 HA ASN A 11 0.695 -8.214 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.353 -7.568 -1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.627 -6.369 -1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.137 -8.591 -2.584 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.544 -6.935 -2.416 1.00 0.00 H new ATOM 125 N THR A 12 2.929 -5.842 1.024 1.00 0.00 N ATOM 126 CA THR A 12 4.198 -5.494 1.643 1.00 0.00 C ATOM 127 C THR A 12 4.174 -5.781 3.146 1.00 0.00 C ATOM 128 O THR A 12 3.288 -5.312 3.866 1.00 0.00 O ATOM 129 CB THR A 12 4.533 -4.005 1.408 1.00 0.00 C ATOM 130 OG1 THR A 12 4.614 -3.739 0.002 1.00 0.00 O ATOM 131 CG2 THR A 12 5.851 -3.620 2.069 1.00 0.00 C ATOM 0 H THR A 12 2.416 -5.045 0.648 1.00 0.00 H new ATOM 0 HA THR A 12 4.968 -6.110 1.179 1.00 0.00 H new ATOM 0 HB THR A 12 3.736 -3.410 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.711 -3.642 -0.365 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.056 -2.566 1.884 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.784 -3.794 3.143 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.657 -4.225 1.653 1.00 0.00 H new ATOM 139 N PRO A 13 5.148 -6.563 3.638 1.00 0.00 N ATOM 140 CA PRO A 13 5.235 -6.913 5.053 1.00 0.00 C ATOM 141 C PRO A 13 5.515 -5.702 5.935 1.00 0.00 C ATOM 142 O PRO A 13 6.412 -4.900 5.659 1.00 0.00 O ATOM 143 CB PRO A 13 6.400 -7.903 5.119 1.00 0.00 C ATOM 144 CG PRO A 13 7.207 -7.630 3.900 1.00 0.00 C ATOM 145 CD PRO A 13 6.235 -7.169 2.850 1.00 0.00 C ATOM 0 HA PRO A 13 4.295 -7.324 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.990 -7.758 6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.043 -8.933 5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.961 -6.867 4.095 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.736 -8.526 3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.689 -6.448 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.876 -7.999 2.241 1.00 0.00 H new ATOM 153 N GLY A 14 4.738 -5.583 6.997 1.00 0.00 N ATOM 154 CA GLY A 14 4.895 -4.482 7.924 1.00 0.00 C ATOM 155 C GLY A 14 4.477 -3.149 7.333 1.00 0.00 C ATOM 156 O GLY A 14 5.069 -2.111 7.639 1.00 0.00 O ATOM 0 H GLY A 14 3.993 -6.237 7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.303 -4.679 8.818 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.937 -4.424 8.238 1.00 0.00 H new ATOM 160 N ALA A 15 3.453 -3.170 6.493 1.00 0.00 N ATOM 161 CA ALA A 15 2.952 -1.954 5.880 1.00 0.00 C ATOM 162 C ALA A 15 1.706 -1.476 6.612 1.00 0.00 C ATOM 163 O ALA A 15 0.842 -2.276 6.965 1.00 0.00 O ATOM 164 CB ALA A 15 2.652 -2.178 4.405 1.00 0.00 C ATOM 0 H ALA A 15 2.954 -4.017 6.222 1.00 0.00 H new ATOM 0 HA ALA A 15 3.720 -1.185 5.956 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.278 -1.254 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.564 -2.481 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.900 -2.960 4.301 1.00 0.00 H new ATOM 170 N THR A 16 1.618 -0.178 6.835 1.00 0.00 N ATOM 171 CA THR A 16 0.478 0.402 7.515 1.00 0.00 C ATOM 172 C THR A 16 -0.600 0.744 6.496 1.00 0.00 C ATOM 173 O THR A 16 -0.298 1.104 5.354 1.00 0.00 O ATOM 174 CB THR A 16 0.871 1.672 8.283 1.00 0.00 C ATOM 175 OG1 THR A 16 2.227 1.559 8.738 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.047 1.891 9.477 1.00 0.00 C ATOM 0 H THR A 16 2.328 0.497 6.552 1.00 0.00 H new ATOM 0 HA THR A 16 0.102 -0.329 8.231 1.00 0.00 H new ATOM 0 HB THR A 16 0.775 2.524 7.610 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.477 2.371 9.226 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.252 2.797 10.005 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.075 1.995 9.131 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.024 1.038 10.152 1.00 0.00 H new ATOM 184 N CYS A 17 -1.843 0.615 6.904 1.00 0.00 N ATOM 185 CA CYS A 17 -2.960 0.891 6.021 1.00 0.00 C ATOM 186 C CYS A 17 -3.334 2.365 6.031 1.00 0.00 C ATOM 187 O CYS A 17 -3.524 2.969 7.086 1.00 0.00 O ATOM 188 CB CYS A 17 -4.171 0.046 6.412 1.00 0.00 C ATOM 189 SG CYS A 17 -5.561 0.162 5.241 1.00 0.00 S ATOM 0 H CYS A 17 -2.109 0.320 7.844 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.648 0.629 5.010 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.863 -0.996 6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.514 0.355 7.399 1.00 0.00 H new ATOM 194 N SER A 18 -3.462 2.914 4.837 1.00 0.00 N ATOM 195 CA SER A 18 -3.840 4.298 4.635 1.00 0.00 C ATOM 196 C SER A 18 -4.840 4.344 3.500 1.00 0.00 C ATOM 197 O SER A 18 -4.567 4.907 2.444 1.00 0.00 O ATOM 198 CB SER A 18 -2.606 5.151 4.322 1.00 0.00 C ATOM 199 OG SER A 18 -1.725 5.196 5.433 1.00 0.00 O ATOM 0 H SER A 18 -3.304 2.403 3.969 1.00 0.00 H new ATOM 0 HA SER A 18 -4.290 4.707 5.540 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.085 4.740 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.916 6.162 4.058 1.00 0.00 H new ATOM 0 HG SER A 18 -0.831 4.907 5.154 1.00 0.00 H new ATOM 205 N TRP A 19 -5.978 3.678 3.732 1.00 0.00 N ATOM 206 CA TRP A 19 -7.055 3.544 2.753 1.00 0.00 C ATOM 207 C TRP A 19 -7.183 4.770 1.850 1.00 0.00 C ATOM 208 O TRP A 19 -7.264 5.903 2.323 1.00 0.00 O ATOM 209 CB TRP A 19 -8.392 3.285 3.456 1.00 0.00 C ATOM 210 CG TRP A 19 -9.332 2.453 2.636 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.443 1.094 2.654 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.270 2.916 1.658 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.390 0.683 1.749 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.915 1.783 1.127 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.629 4.179 1.182 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.895 1.875 0.144 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.604 4.271 0.205 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.227 3.124 -0.304 1.00 0.00 C ATOM 0 H TRP A 19 -6.176 3.212 4.618 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.798 2.693 2.122 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.206 2.784 4.406 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.866 4.239 3.686 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.869 0.436 3.289 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.658 -0.285 1.570 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.154 5.068 1.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.376 0.992 -0.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.889 5.242 -0.171 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.985 3.228 -1.066 1.00 0.00 H new ATOM 229 N PRO A 20 -7.189 4.546 0.527 1.00 0.00 N ATOM 230 CA PRO A 20 -7.097 3.215 -0.065 1.00 0.00 C ATOM 231 C PRO A 20 -5.680 2.810 -0.475 1.00 0.00 C ATOM 232 O PRO A 20 -5.500 2.044 -1.421 1.00 0.00 O ATOM 233 CB PRO A 20 -7.964 3.383 -1.298 1.00 0.00 C ATOM 234 CG PRO A 20 -7.728 4.796 -1.739 1.00 0.00 C ATOM 235 CD PRO A 20 -7.307 5.577 -0.513 1.00 0.00 C ATOM 0 HA PRO A 20 -7.398 2.433 0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.686 2.673 -2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.016 3.210 -1.069 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.955 4.837 -2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.633 5.220 -2.175 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.362 6.096 -0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.045 6.334 -0.246 1.00 0.00 H new ATOM 243 N VAL A 21 -4.675 3.305 0.230 1.00 0.00 N ATOM 244 CA VAL A 21 -3.290 2.966 -0.100 1.00 0.00 C ATOM 245 C VAL A 21 -2.529 2.433 1.106 1.00 0.00 C ATOM 246 O VAL A 21 -3.064 2.361 2.207 1.00 0.00 O ATOM 247 CB VAL A 21 -2.516 4.166 -0.694 1.00 0.00 C ATOM 248 CG1 VAL A 21 -3.009 4.485 -2.097 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.624 5.392 0.199 1.00 0.00 C ATOM 0 H VAL A 21 -4.784 3.935 1.025 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.354 2.183 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.465 3.884 -0.751 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.451 5.332 -2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.861 3.618 -2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.070 4.734 -2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.069 6.217 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.672 5.674 0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.209 5.165 1.181 1.00 0.00 H new ATOM 259 N CYS A 22 -1.284 2.044 0.885 1.00 0.00 N ATOM 260 CA CYS A 22 -0.454 1.507 1.953 1.00 0.00 C ATOM 261 C CYS A 22 0.794 2.353 2.157 1.00 0.00 C ATOM 262 O CYS A 22 1.390 2.845 1.196 1.00 0.00 O ATOM 263 CB CYS A 22 -0.071 0.066 1.645 1.00 0.00 C ATOM 264 SG CYS A 22 -1.491 -1.082 1.686 1.00 0.00 S ATOM 0 H CYS A 22 -0.825 2.090 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.032 1.532 2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.394 0.023 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.677 -0.266 2.365 1.00 0.00 H new ATOM 269 N THR A 23 1.180 2.526 3.412 1.00 0.00 N ATOM 270 CA THR A 23 2.350 3.317 3.752 1.00 0.00 C ATOM 271 C THR A 23 3.237 2.576 4.744 1.00 0.00 C ATOM 272 O THR A 23 2.746 1.921 5.654 1.00 0.00 O ATOM 273 CB THR A 23 1.947 4.675 4.360 1.00 0.00 C ATOM 274 OG1 THR A 23 0.923 4.478 5.344 1.00 0.00 O ATOM 275 CG2 THR A 23 1.445 5.635 3.292 1.00 0.00 C ATOM 0 H THR A 23 0.696 2.126 4.216 1.00 0.00 H new ATOM 0 HA THR A 23 2.902 3.488 2.828 1.00 0.00 H new ATOM 0 HB THR A 23 2.831 5.113 4.823 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.003 3.578 5.724 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.169 6.583 3.755 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.232 5.805 2.557 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.574 5.206 2.798 1.00 0.00 H new ATOM 283 N ARG A 24 4.539 2.695 4.576 1.00 0.00 N ATOM 284 CA ARG A 24 5.488 2.050 5.465 1.00 0.00 C ATOM 285 C ARG A 24 6.531 3.065 5.905 1.00 0.00 C ATOM 286 O ARG A 24 7.122 3.748 5.074 1.00 0.00 O ATOM 287 CB ARG A 24 6.149 0.858 4.762 1.00 0.00 C ATOM 288 CG ARG A 24 7.217 0.158 5.590 1.00 0.00 C ATOM 289 CD ARG A 24 7.753 -1.073 4.872 1.00 0.00 C ATOM 290 NE ARG A 24 8.948 -1.628 5.519 1.00 0.00 N ATOM 291 CZ ARG A 24 8.959 -2.228 6.715 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.832 -2.399 7.398 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.106 -2.676 7.220 1.00 0.00 N ATOM 0 H ARG A 24 4.968 3.237 3.826 1.00 0.00 H new ATOM 0 HA ARG A 24 4.966 1.673 6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.378 0.134 4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.596 1.203 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.035 0.849 5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.800 -0.133 6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.976 -1.836 4.837 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.990 -0.813 3.840 1.00 0.00 H new ATOM 0 HE ARG A 24 9.835 -1.551 5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.947 -2.072 7.011 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.852 -2.858 8.309 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.973 -2.562 6.696 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.118 -3.134 8.131 1.00 0.00 H new ATOM 307 N ASN A 25 6.725 3.172 7.218 1.00 0.00 N ATOM 308 CA ASN A 25 7.683 4.119 7.799 1.00 0.00 C ATOM 309 C ASN A 25 7.350 5.552 7.370 1.00 0.00 C ATOM 310 O ASN A 25 8.236 6.367 7.121 1.00 0.00 O ATOM 311 CB ASN A 25 9.118 3.755 7.393 1.00 0.00 C ATOM 312 CG ASN A 25 10.164 4.434 8.260 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.225 4.204 9.466 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.989 5.272 7.654 1.00 0.00 N ATOM 0 H ASN A 25 6.227 2.610 7.908 1.00 0.00 H new ATOM 0 HA ASN A 25 7.609 4.058 8.885 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.246 2.674 7.456 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.278 4.035 6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.710 5.755 8.190 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.904 5.435 6.651 1.00 0.00 H new ATOM 321 N GLY A 26 6.055 5.844 7.284 1.00 0.00 N ATOM 322 CA GLY A 26 5.607 7.167 6.889 1.00 0.00 C ATOM 323 C GLY A 26 5.844 7.459 5.418 1.00 0.00 C ATOM 324 O GLY A 26 5.826 8.616 5.001 1.00 0.00 O ATOM 0 H GLY A 26 5.304 5.183 7.482 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.543 7.264 7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.125 7.914 7.490 1.00 0.00 H new ATOM 328 N LEU A 27 6.055 6.416 4.629 1.00 0.00 N ATOM 329 CA LEU A 27 6.286 6.574 3.202 1.00 0.00 C ATOM 330 C LEU A 27 5.366 5.642 2.428 1.00 0.00 C ATOM 331 O LEU A 27 5.314 4.449 2.710 1.00 0.00 O ATOM 332 CB LEU A 27 7.752 6.271 2.868 1.00 0.00 C ATOM 333 CG LEU A 27 8.162 6.512 1.413 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.144 7.999 1.089 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.537 5.922 1.144 1.00 0.00 C ATOM 0 H LEU A 27 6.071 5.449 4.954 1.00 0.00 H new ATOM 0 HA LEU A 27 6.071 7.604 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.386 6.881 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.955 5.229 3.116 1.00 0.00 H new ATOM 0 HG LEU A 27 7.440 6.014 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.438 8.149 0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.139 8.392 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.842 8.522 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.813 6.102 0.105 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.269 6.392 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.516 4.849 1.333 1.00 0.00 H new ATOM 347 N PRO A 28 4.614 6.165 1.448 1.00 0.00 N ATOM 348 CA PRO A 28 3.698 5.349 0.657 1.00 0.00 C ATOM 349 C PRO A 28 4.427 4.263 -0.113 1.00 0.00 C ATOM 350 O PRO A 28 5.518 4.477 -0.645 1.00 0.00 O ATOM 351 CB PRO A 28 3.039 6.327 -0.309 1.00 0.00 C ATOM 352 CG PRO A 28 3.331 7.689 0.231 1.00 0.00 C ATOM 353 CD PRO A 28 4.595 7.576 1.038 1.00 0.00 C ATOM 0 HA PRO A 28 2.980 4.833 1.294 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.439 6.211 -1.316 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.965 6.152 -0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.453 8.408 -0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.507 8.044 0.851 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.473 7.834 0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.583 8.244 1.899 1.00 0.00 H new ATOM 361 N VAL A 29 3.812 3.101 -0.173 1.00 0.00 N ATOM 362 CA VAL A 29 4.387 1.974 -0.878 1.00 0.00 C ATOM 363 C VAL A 29 3.932 1.990 -2.334 1.00 0.00 C ATOM 364 O VAL A 29 2.737 2.097 -2.621 1.00 0.00 O ATOM 365 CB VAL A 29 4.021 0.632 -0.201 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.733 -0.525 -0.888 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.376 0.670 1.278 1.00 0.00 C ATOM 0 H VAL A 29 2.908 2.911 0.261 1.00 0.00 H new ATOM 0 HA VAL A 29 5.473 2.066 -0.843 1.00 0.00 H new ATOM 0 HB VAL A 29 2.946 0.480 -0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.463 -1.461 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.435 -0.565 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.811 -0.379 -0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.112 -0.281 1.740 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.446 0.844 1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.824 1.475 1.764 1.00 0.00 H new TER 377 VAL A 29