USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -154:sc= -2.42! USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.291 K(o=-0.29,f=-2.2) USER MOD Single : A 24 THR OG1 : rot -83:sc= 0.333 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.701 2.288 6.124 1.00 0.00 N ATOM 2 CA SER A 1 2.985 2.873 6.618 1.00 0.00 C ATOM 3 C SER A 1 2.569 4.188 5.965 1.00 0.00 C ATOM 4 O SER A 1 2.522 4.176 4.758 1.00 0.00 O ATOM 5 CB SER A 1 4.182 2.215 5.897 1.00 0.00 C ATOM 6 OG SER A 1 5.323 2.783 6.518 1.00 0.00 O ATOM 0 H3 SER A 1 1.638 1.292 6.417 1.00 0.00 H new ATOM 0 HA SER A 1 3.289 2.835 7.664 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.167 1.131 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.166 2.425 4.827 1.00 0.00 H new ATOM 0 HG SER A 1 6.135 2.411 6.113 1.00 0.00 H new ATOM 12 N TRP A 2 2.287 5.244 6.699 1.00 0.00 N ATOM 13 CA TRP A 2 1.846 6.541 6.076 1.00 0.00 C ATOM 14 C TRP A 2 1.692 6.552 4.520 1.00 0.00 C ATOM 15 O TRP A 2 0.555 6.584 4.116 1.00 0.00 O ATOM 16 CB TRP A 2 2.819 7.718 6.541 1.00 0.00 C ATOM 17 CG TRP A 2 2.775 8.813 5.455 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.635 9.355 4.930 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.838 9.328 4.818 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.087 10.162 3.999 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.402 10.218 3.850 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.203 9.095 4.974 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.325 10.859 3.041 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.123 9.749 4.159 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.684 10.635 3.188 1.00 0.00 C ATOM 0 H TRP A 2 2.344 5.263 7.717 1.00 0.00 H new ATOM 0 HA TRP A 2 0.830 6.689 6.442 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.502 8.120 7.503 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.836 7.347 6.670 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.610 9.165 5.213 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.458 10.718 3.420 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.548 8.405 5.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.979 11.545 2.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.180 9.566 4.284 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.393 11.145 2.553 1.00 0.00 H new ATOM 36 N PRO A 3 2.708 6.520 3.680 1.00 0.00 N ATOM 37 CA PRO A 3 2.531 6.754 2.225 1.00 0.00 C ATOM 38 C PRO A 3 2.460 5.486 1.359 1.00 0.00 C ATOM 39 O PRO A 3 2.325 5.600 0.159 1.00 0.00 O ATOM 40 CB PRO A 3 3.716 7.605 1.883 1.00 0.00 C ATOM 41 CG PRO A 3 4.854 6.956 2.724 1.00 0.00 C ATOM 42 CD PRO A 3 4.152 6.305 3.963 1.00 0.00 C ATOM 0 HA PRO A 3 1.567 7.217 2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.937 7.582 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.557 8.649 2.153 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.392 6.208 2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.584 7.703 3.036 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.392 5.246 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.456 6.781 4.895 1.00 0.00 H new ATOM 50 N VAL A 4 2.558 4.330 1.963 1.00 0.00 N ATOM 51 CA VAL A 4 2.507 3.052 1.178 1.00 0.00 C ATOM 52 C VAL A 4 1.741 1.931 1.893 1.00 0.00 C ATOM 53 O VAL A 4 1.556 1.971 3.095 1.00 0.00 O ATOM 54 CB VAL A 4 3.962 2.553 0.902 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.016 1.748 -0.418 1.00 0.00 C ATOM 56 CG2 VAL A 4 4.975 3.718 0.889 1.00 0.00 C ATOM 0 H VAL A 4 2.672 4.212 2.970 1.00 0.00 H new ATOM 0 HA VAL A 4 1.977 3.278 0.253 1.00 0.00 H new ATOM 0 HB VAL A 4 4.249 1.892 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.036 1.408 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.353 0.886 -0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.696 2.383 -1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.974 3.329 0.694 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.703 4.428 0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.964 4.221 1.856 1.00 0.00 H new ATOM 66 N CYS A 5 1.333 0.962 1.107 1.00 0.00 N ATOM 67 CA CYS A 5 0.585 -0.223 1.628 1.00 0.00 C ATOM 68 C CYS A 5 1.661 -1.343 1.751 1.00 0.00 C ATOM 69 O CYS A 5 2.296 -1.758 0.792 1.00 0.00 O ATOM 70 CB CYS A 5 -0.504 -0.567 0.609 1.00 0.00 C ATOM 71 SG CYS A 5 -1.869 0.589 0.316 1.00 0.00 S ATOM 0 H CYS A 5 1.493 0.945 0.100 1.00 0.00 H new ATOM 0 HA CYS A 5 0.093 -0.068 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.011 -0.735 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.943 -1.517 0.913 1.00 0.00 H new ATOM 76 N THR A 6 1.800 -1.799 2.973 1.00 0.00 N ATOM 77 CA THR A 6 2.792 -2.862 3.329 1.00 0.00 C ATOM 78 C THR A 6 2.189 -4.098 3.982 1.00 0.00 C ATOM 79 O THR A 6 1.049 -4.090 4.385 1.00 0.00 O ATOM 80 CB THR A 6 3.836 -2.186 4.272 1.00 0.00 C ATOM 81 OG1 THR A 6 4.558 -3.213 4.927 1.00 0.00 O ATOM 82 CG2 THR A 6 3.152 -1.426 5.434 1.00 0.00 C ATOM 0 H THR A 6 1.248 -1.466 3.764 1.00 0.00 H new ATOM 0 HA THR A 6 3.241 -3.244 2.412 1.00 0.00 H new ATOM 0 HB THR A 6 4.440 -1.516 3.660 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.902 -2.878 5.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.912 -0.970 6.068 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.503 -0.649 5.029 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.558 -2.123 6.025 1.00 0.00 H new ATOM 90 N ARG A 7 3.006 -5.117 4.051 1.00 0.00 N ATOM 91 CA ARG A 7 2.607 -6.409 4.665 1.00 0.00 C ATOM 92 C ARG A 7 3.711 -6.688 5.695 1.00 0.00 C ATOM 93 O ARG A 7 4.793 -7.126 5.355 1.00 0.00 O ATOM 94 CB ARG A 7 2.545 -7.512 3.574 1.00 0.00 C ATOM 95 CG ARG A 7 1.931 -8.774 4.226 1.00 0.00 C ATOM 96 CD ARG A 7 1.559 -9.815 3.157 1.00 0.00 C ATOM 97 NE ARG A 7 0.739 -10.869 3.834 1.00 0.00 N ATOM 98 CZ ARG A 7 -0.445 -11.201 3.386 1.00 0.00 C ATOM 99 NH1 ARG A 7 -1.238 -10.286 2.892 1.00 0.00 N ATOM 100 NH2 ARG A 7 -0.794 -12.458 3.454 1.00 0.00 N ATOM 0 H ARG A 7 3.962 -5.101 3.695 1.00 0.00 H new ATOM 0 HA ARG A 7 1.621 -6.386 5.128 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.939 -7.183 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.541 -7.726 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.641 -9.207 4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.044 -8.499 4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.996 -9.351 2.347 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.455 -10.250 2.714 1.00 0.00 H new ATOM 0 HE ARG A 7 1.110 -11.337 4.660 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.934 -9.313 2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.161 -10.545 2.543 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.151 -13.145 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.710 -12.752 3.114 1.00 0.00 H new ATOM 114 N ASN A 8 3.395 -6.404 6.933 1.00 0.00 N ATOM 115 CA ASN A 8 4.344 -6.608 8.075 1.00 0.00 C ATOM 116 C ASN A 8 5.712 -5.921 7.876 1.00 0.00 C ATOM 117 O ASN A 8 6.759 -6.446 8.202 1.00 0.00 O ATOM 118 CB ASN A 8 4.510 -8.142 8.286 1.00 0.00 C ATOM 119 CG ASN A 8 3.521 -8.641 9.351 1.00 0.00 C ATOM 120 OD1 ASN A 8 3.575 -8.240 10.498 1.00 0.00 O ATOM 121 ND2 ASN A 8 2.607 -9.512 9.024 1.00 0.00 N ATOM 0 H ASN A 8 2.489 -6.027 7.210 1.00 0.00 H new ATOM 0 HA ASN A 8 3.922 -6.134 8.961 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.339 -8.666 7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.531 -8.366 8.594 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.949 -9.849 9.727 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.551 -9.857 8.066 1.00 0.00 H new ATOM 128 N GLY A 9 5.630 -4.737 7.329 1.00 0.00 N ATOM 129 CA GLY A 9 6.838 -3.904 7.060 1.00 0.00 C ATOM 130 C GLY A 9 7.416 -4.098 5.652 1.00 0.00 C ATOM 131 O GLY A 9 8.563 -3.773 5.411 1.00 0.00 O ATOM 0 H GLY A 9 4.751 -4.301 7.050 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.583 -2.853 7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.606 -4.144 7.795 1.00 0.00 H new ATOM 135 N LEU A 10 6.603 -4.622 4.770 1.00 0.00 N ATOM 136 CA LEU A 10 7.001 -4.878 3.359 1.00 0.00 C ATOM 137 C LEU A 10 6.013 -4.139 2.418 1.00 0.00 C ATOM 138 O LEU A 10 5.069 -4.756 1.968 1.00 0.00 O ATOM 139 CB LEU A 10 6.973 -6.405 3.153 1.00 0.00 C ATOM 140 CG LEU A 10 8.136 -7.066 3.959 1.00 0.00 C ATOM 141 CD1 LEU A 10 7.883 -8.585 4.109 1.00 0.00 C ATOM 142 CD2 LEU A 10 9.461 -6.870 3.168 1.00 0.00 C ATOM 0 H LEU A 10 5.643 -4.892 4.983 1.00 0.00 H new ATOM 0 HA LEU A 10 8.001 -4.507 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.015 -6.808 3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.072 -6.641 2.093 1.00 0.00 H new ATOM 0 HG LEU A 10 8.196 -6.606 4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.700 -9.036 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.944 -8.747 4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.827 -9.044 3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.284 -7.326 3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.373 -7.341 2.189 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.655 -5.805 3.042 1.00 0.00 H new ATOM 154 N PRO A 11 6.229 -2.857 2.157 1.00 0.00 N ATOM 155 CA PRO A 11 5.517 -2.083 1.079 1.00 0.00 C ATOM 156 C PRO A 11 5.570 -2.839 -0.249 1.00 0.00 C ATOM 157 O PRO A 11 6.410 -2.585 -1.090 1.00 0.00 O ATOM 158 CB PRO A 11 6.233 -0.717 1.073 1.00 0.00 C ATOM 159 CG PRO A 11 7.593 -1.002 1.747 1.00 0.00 C ATOM 160 CD PRO A 11 7.218 -1.987 2.858 1.00 0.00 C ATOM 0 HA PRO A 11 4.449 -1.948 1.251 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.362 -0.339 0.059 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.665 0.033 1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.309 -1.434 1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.045 -0.094 2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.080 -2.550 3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.784 -1.485 3.723 1.00 0.00 H new ATOM 168 N VAL A 12 4.639 -3.755 -0.369 1.00 0.00 N ATOM 169 CA VAL A 12 4.544 -4.607 -1.597 1.00 0.00 C ATOM 170 C VAL A 12 3.065 -4.948 -1.881 1.00 0.00 C ATOM 171 O VAL A 12 2.698 -6.085 -2.110 1.00 0.00 O ATOM 172 CB VAL A 12 5.396 -5.924 -1.374 1.00 0.00 C ATOM 173 CG1 VAL A 12 5.491 -6.746 -2.691 1.00 0.00 C ATOM 174 CG2 VAL A 12 6.847 -5.610 -0.913 1.00 0.00 C ATOM 0 H VAL A 12 3.933 -3.951 0.340 1.00 0.00 H new ATOM 0 HA VAL A 12 4.940 -4.071 -2.459 1.00 0.00 H new ATOM 0 HB VAL A 12 4.883 -6.491 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.080 -7.646 -2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.490 -7.025 -3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.970 -6.143 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.394 -6.542 -0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.347 -5.007 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.819 -5.061 0.028 1.00 0.00 H new ATOM 184 N CYS A 13 2.242 -3.937 -1.851 1.00 0.00 N ATOM 185 CA CYS A 13 0.783 -4.132 -2.118 1.00 0.00 C ATOM 186 C CYS A 13 0.426 -3.605 -3.512 1.00 0.00 C ATOM 187 O CYS A 13 -0.412 -4.179 -4.180 1.00 0.00 O ATOM 188 CB CYS A 13 0.044 -3.414 -1.018 1.00 0.00 C ATOM 189 SG CYS A 13 0.074 -4.262 0.579 1.00 0.00 S ATOM 0 H CYS A 13 2.517 -2.975 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 13 0.504 -5.186 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.475 -2.420 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.993 -3.277 -1.323 1.00 0.00 H new ATOM 194 N GLY A 14 1.065 -2.528 -3.904 1.00 0.00 N ATOM 195 CA GLY A 14 0.804 -1.927 -5.243 1.00 0.00 C ATOM 196 C GLY A 14 0.246 -0.512 -5.146 1.00 0.00 C ATOM 197 O GLY A 14 0.469 0.303 -6.023 1.00 0.00 O ATOM 0 H GLY A 14 1.763 -2.038 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.730 -1.911 -5.818 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.101 -2.555 -5.789 1.00 0.00 H new ATOM 201 N GLU A 15 -0.465 -0.275 -4.074 1.00 0.00 N ATOM 202 CA GLU A 15 -1.087 1.054 -3.827 1.00 0.00 C ATOM 203 C GLU A 15 -0.362 1.784 -2.693 1.00 0.00 C ATOM 204 O GLU A 15 0.440 1.228 -1.962 1.00 0.00 O ATOM 205 CB GLU A 15 -2.587 0.806 -3.492 1.00 0.00 C ATOM 206 CG GLU A 15 -3.387 2.115 -3.260 1.00 0.00 C ATOM 207 CD GLU A 15 -4.886 1.814 -3.044 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.185 1.168 -2.051 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.654 2.248 -3.889 1.00 0.00 O ATOM 0 H GLU A 15 -0.643 -0.965 -3.344 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.007 1.694 -4.705 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.047 0.247 -4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.655 0.183 -2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.989 2.640 -2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.265 2.777 -4.117 1.00 0.00 H new ATOM 216 N THR A 16 -0.699 3.040 -2.609 1.00 0.00 N ATOM 217 CA THR A 16 -0.110 3.937 -1.573 1.00 0.00 C ATOM 218 C THR A 16 -1.205 4.482 -0.653 1.00 0.00 C ATOM 219 O THR A 16 -2.374 4.394 -0.976 1.00 0.00 O ATOM 220 CB THR A 16 0.629 5.087 -2.296 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.339 5.668 -3.158 1.00 0.00 O ATOM 222 CG2 THR A 16 1.746 4.570 -3.235 1.00 0.00 C ATOM 0 H THR A 16 -1.372 3.493 -3.227 1.00 0.00 H new ATOM 0 HA THR A 16 0.592 3.383 -0.950 1.00 0.00 H new ATOM 0 HB THR A 16 1.066 5.754 -1.552 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.066 6.412 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.235 5.416 -3.719 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.479 4.011 -2.654 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.311 3.919 -3.994 1.00 0.00 H new ATOM 230 N CYS A 17 -0.800 5.034 0.468 1.00 0.00 N ATOM 231 CA CYS A 17 -1.807 5.586 1.429 1.00 0.00 C ATOM 232 C CYS A 17 -1.389 6.920 2.033 1.00 0.00 C ATOM 233 O CYS A 17 -1.623 7.148 3.202 1.00 0.00 O ATOM 234 CB CYS A 17 -2.026 4.518 2.529 1.00 0.00 C ATOM 235 SG CYS A 17 -0.596 3.843 3.406 1.00 0.00 S ATOM 0 H CYS A 17 0.174 5.125 0.756 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.733 5.796 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.694 4.949 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.555 3.681 2.072 1.00 0.00 H new ATOM 240 N VAL A 18 -0.802 7.767 1.226 1.00 0.00 N ATOM 241 CA VAL A 18 -0.333 9.117 1.682 1.00 0.00 C ATOM 242 C VAL A 18 -1.443 9.789 2.498 1.00 0.00 C ATOM 243 O VAL A 18 -1.191 10.338 3.553 1.00 0.00 O ATOM 244 CB VAL A 18 0.048 9.941 0.426 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.615 11.295 0.870 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.149 9.194 -0.371 1.00 0.00 C ATOM 0 H VAL A 18 -0.622 7.575 0.240 1.00 0.00 H new ATOM 0 HA VAL A 18 0.543 9.039 2.326 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.837 10.079 -0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.886 11.882 -0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.137 11.833 1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.500 11.135 1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.416 9.774 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.030 9.065 0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.776 8.217 -0.678 1.00 0.00 H new ATOM 256 N GLY A 19 -2.633 9.711 1.949 1.00 0.00 N ATOM 257 CA GLY A 19 -3.866 10.289 2.581 1.00 0.00 C ATOM 258 C GLY A 19 -3.891 9.959 4.087 1.00 0.00 C ATOM 259 O GLY A 19 -4.319 10.741 4.913 1.00 0.00 O ATOM 0 H GLY A 19 -2.807 9.253 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.886 11.369 2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.756 9.886 2.097 1.00 0.00 H new ATOM 263 N GLY A 20 -3.407 8.770 4.346 1.00 0.00 N ATOM 264 CA GLY A 20 -3.303 8.184 5.707 1.00 0.00 C ATOM 265 C GLY A 20 -3.928 6.784 5.854 1.00 0.00 C ATOM 266 O GLY A 20 -4.004 6.303 6.968 1.00 0.00 O ATOM 0 H GLY A 20 -3.060 8.149 3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.250 8.128 5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.784 8.858 6.416 1.00 0.00 H new ATOM 270 N THR A 21 -4.349 6.153 4.776 1.00 0.00 N ATOM 271 CA THR A 21 -4.968 4.789 4.881 1.00 0.00 C ATOM 272 C THR A 21 -4.949 4.009 3.557 1.00 0.00 C ATOM 273 O THR A 21 -4.899 4.595 2.493 1.00 0.00 O ATOM 274 CB THR A 21 -6.454 4.886 5.344 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.937 6.161 4.934 1.00 0.00 O ATOM 276 CG2 THR A 21 -6.649 4.768 6.875 1.00 0.00 C ATOM 0 H THR A 21 -4.290 6.526 3.828 1.00 0.00 H new ATOM 0 HA THR A 21 -4.360 4.256 5.612 1.00 0.00 H new ATOM 0 HB THR A 21 -6.992 4.050 4.898 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.873 6.259 5.207 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.710 4.845 7.114 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.269 3.805 7.217 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.105 5.570 7.374 1.00 0.00 H new ATOM 284 N CYS A 22 -5.009 2.705 3.690 1.00 0.00 N ATOM 285 CA CYS A 22 -5.006 1.782 2.519 1.00 0.00 C ATOM 286 C CYS A 22 -6.344 1.029 2.547 1.00 0.00 C ATOM 287 O CYS A 22 -6.960 0.935 3.592 1.00 0.00 O ATOM 288 CB CYS A 22 -3.840 0.774 2.642 1.00 0.00 C ATOM 289 SG CYS A 22 -3.499 -0.239 1.181 1.00 0.00 S ATOM 0 H CYS A 22 -5.061 2.232 4.592 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.880 2.334 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.935 1.327 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.050 0.108 3.479 1.00 0.00 H new ATOM 294 N ASN A 23 -6.761 0.513 1.415 1.00 0.00 N ATOM 295 CA ASN A 23 -8.056 -0.238 1.354 1.00 0.00 C ATOM 296 C ASN A 23 -7.921 -1.585 0.618 1.00 0.00 C ATOM 297 O ASN A 23 -8.762 -1.936 -0.188 1.00 0.00 O ATOM 298 CB ASN A 23 -9.116 0.672 0.652 1.00 0.00 C ATOM 299 CG ASN A 23 -9.501 1.845 1.571 1.00 0.00 C ATOM 300 OD1 ASN A 23 -8.691 2.683 1.919 1.00 0.00 O ATOM 301 ND2 ASN A 23 -10.737 1.938 1.986 1.00 0.00 N ATOM 0 H ASN A 23 -6.260 0.580 0.529 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.370 -0.478 2.370 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.714 1.053 -0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.002 0.087 0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.014 2.708 2.595 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.425 1.241 1.700 1.00 0.00 H new ATOM 308 N THR A 24 -6.866 -2.305 0.915 1.00 0.00 N ATOM 309 CA THR A 24 -6.637 -3.633 0.266 1.00 0.00 C ATOM 310 C THR A 24 -6.460 -4.766 1.317 1.00 0.00 C ATOM 311 O THR A 24 -5.829 -4.564 2.336 1.00 0.00 O ATOM 312 CB THR A 24 -5.384 -3.515 -0.630 1.00 0.00 C ATOM 313 OG1 THR A 24 -4.389 -2.879 0.160 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.631 -2.570 -1.825 1.00 0.00 C ATOM 0 H THR A 24 -6.149 -2.027 1.585 1.00 0.00 H new ATOM 0 HA THR A 24 -7.508 -3.899 -0.332 1.00 0.00 H new ATOM 0 HB THR A 24 -5.111 -4.505 -0.994 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.522 -1.908 0.134 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.729 -2.510 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.452 -2.955 -2.429 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.886 -1.576 -1.456 1.00 0.00 H new ATOM 322 N PRO A 25 -7.010 -5.931 1.040 1.00 0.00 N ATOM 323 CA PRO A 25 -7.042 -7.093 1.983 1.00 0.00 C ATOM 324 C PRO A 25 -5.655 -7.734 2.185 1.00 0.00 C ATOM 325 O PRO A 25 -5.146 -8.389 1.294 1.00 0.00 O ATOM 326 CB PRO A 25 -8.048 -8.040 1.350 1.00 0.00 C ATOM 327 CG PRO A 25 -7.748 -7.822 -0.156 1.00 0.00 C ATOM 328 CD PRO A 25 -7.685 -6.289 -0.245 1.00 0.00 C ATOM 0 HA PRO A 25 -7.328 -6.803 2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.891 -9.074 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -9.076 -7.783 1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -6.810 -8.288 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.529 -8.237 -0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -7.116 -5.954 -1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -8.677 -5.844 -0.323 1.00 0.00 H new ATOM 336 N GLY A 26 -5.088 -7.522 3.346 1.00 0.00 N ATOM 337 CA GLY A 26 -3.747 -8.091 3.668 1.00 0.00 C ATOM 338 C GLY A 26 -2.692 -6.991 3.746 1.00 0.00 C ATOM 339 O GLY A 26 -1.536 -7.262 4.015 1.00 0.00 O ATOM 0 H GLY A 26 -5.506 -6.970 4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.793 -8.624 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.464 -8.818 2.907 1.00 0.00 H new ATOM 343 N CYS A 27 -3.133 -5.782 3.506 1.00 0.00 N ATOM 344 CA CYS A 27 -2.233 -4.605 3.541 1.00 0.00 C ATOM 345 C CYS A 27 -2.555 -3.679 4.702 1.00 0.00 C ATOM 346 O CYS A 27 -3.692 -3.467 5.081 1.00 0.00 O ATOM 347 CB CYS A 27 -2.396 -3.908 2.216 1.00 0.00 C ATOM 348 SG CYS A 27 -1.833 -4.887 0.804 1.00 0.00 S ATOM 0 H CYS A 27 -4.104 -5.564 3.283 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.200 -4.915 3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.447 -3.655 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.843 -2.969 2.239 1.00 0.00 H new ATOM 353 N THR A 28 -1.473 -3.167 5.210 1.00 0.00 N ATOM 354 CA THR A 28 -1.433 -2.223 6.353 1.00 0.00 C ATOM 355 C THR A 28 -0.846 -0.954 5.780 1.00 0.00 C ATOM 356 O THR A 28 -0.263 -0.981 4.718 1.00 0.00 O ATOM 357 CB THR A 28 -0.524 -2.794 7.426 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.221 -3.882 8.019 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.188 -1.804 8.543 1.00 0.00 C ATOM 0 H THR A 28 -0.546 -3.386 4.846 1.00 0.00 H new ATOM 0 HA THR A 28 -2.410 -2.047 6.804 1.00 0.00 H new ATOM 0 HB THR A 28 0.416 -3.073 6.950 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.666 -4.283 8.720 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.465 -2.285 9.271 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.318 -0.936 8.120 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.107 -1.485 9.035 1.00 0.00 H new ATOM 367 N CYS A 29 -0.995 0.119 6.495 1.00 0.00 N ATOM 368 CA CYS A 29 -0.441 1.396 5.999 1.00 0.00 C ATOM 369 C CYS A 29 0.696 1.925 6.866 1.00 0.00 C ATOM 370 O CYS A 29 0.635 1.980 8.080 1.00 0.00 O ATOM 371 CB CYS A 29 -1.554 2.436 5.944 1.00 0.00 C ATOM 372 SG CYS A 29 -1.047 4.078 5.364 1.00 0.00 S ATOM 0 H CYS A 29 -1.473 0.165 7.395 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.031 1.207 5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.344 2.065 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.985 2.537 6.940 1.00 0.00 H new