USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 14 TYR OH : rot 15:sc= -2.35! USER MOD Set 1.2: A 25 LYS NZ :NH3+ -160:sc= 0.0317 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -138:sc= -0.679 (180deg=-2.82!) USER MOD Single : A 2 ASN : amide:sc= -0.188 K(o=-0.19,f=-2.5!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0.773 K(o=0.77,f=-5.3!) USER MOD Single : A 9 THR OG1 : rot -51:sc= 0.536 USER MOD Single : A 12 SER OG : rot -44:sc= 1.02 USER MOD Single : A 17 SER OG : rot 64:sc= -0.033 USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 1.29 (180deg=1.26) USER MOD Single : A 22 GLN :FLIP amide:sc=-0.000217 F(o=-1,f=-0.00022) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.549 7.650 1.738 1.00 0.00 N ATOM 2 CA LEU A 1 9.866 6.353 1.944 1.00 0.00 C ATOM 3 C LEU A 1 10.855 5.304 2.433 1.00 0.00 C ATOM 4 O LEU A 1 11.953 5.173 1.890 1.00 0.00 O ATOM 5 CB LEU A 1 9.208 5.854 0.646 1.00 0.00 C ATOM 6 CG LEU A 1 7.911 6.557 0.217 1.00 0.00 C ATOM 7 CD1 LEU A 1 8.184 7.955 -0.322 1.00 0.00 C ATOM 8 CD2 LEU A 1 7.182 5.720 -0.824 1.00 0.00 C ATOM 0 H1 LEU A 1 9.949 8.419 2.099 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.456 7.650 2.248 1.00 0.00 H new ATOM 0 H3 LEU A 1 10.723 7.794 0.723 1.00 0.00 H new ATOM 0 HA LEU A 1 9.091 6.509 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.932 5.953 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.998 4.790 0.758 1.00 0.00 H new ATOM 0 HG LEU A 1 7.278 6.661 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.244 8.422 -0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.662 8.556 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.842 7.889 -1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.264 6.227 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.822 5.587 -1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.937 4.746 -0.401 1.00 0.00 H new ATOM 22 N ASN A 2 10.467 4.566 3.462 1.00 0.00 N ATOM 23 CA ASN A 2 11.272 3.458 3.957 1.00 0.00 C ATOM 24 C ASN A 2 10.875 2.193 3.220 1.00 0.00 C ATOM 25 O ASN A 2 9.683 1.921 3.075 1.00 0.00 O ATOM 26 CB ASN A 2 11.070 3.244 5.464 1.00 0.00 C ATOM 27 CG ASN A 2 11.496 4.426 6.314 1.00 0.00 C ATOM 28 OD1 ASN A 2 11.426 5.578 5.890 1.00 0.00 O ATOM 29 ND2 ASN A 2 11.928 4.146 7.533 1.00 0.00 N ATOM 0 H ASN A 2 9.597 4.715 3.973 1.00 0.00 H new ATOM 0 HA ASN A 2 12.322 3.694 3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.018 3.033 5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.633 2.364 5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 2 12.217 4.899 8.157 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.972 3.177 7.849 1.00 0.00 H new ATOM 36 N ASN A 3 11.867 1.432 2.761 1.00 0.00 N ATOM 37 CA ASN A 3 11.637 0.198 2.016 1.00 0.00 C ATOM 38 C ASN A 3 11.011 0.485 0.647 1.00 0.00 C ATOM 39 O ASN A 3 10.650 1.630 0.356 1.00 0.00 O ATOM 40 CB ASN A 3 10.745 -0.762 2.819 1.00 0.00 C ATOM 41 CG ASN A 3 11.425 -1.320 4.054 1.00 0.00 C ATOM 42 OD1 ASN A 3 12.114 -2.339 3.991 1.00 0.00 O ATOM 43 ND2 ASN A 3 11.212 -0.678 5.192 1.00 0.00 N ATOM 0 H ASN A 3 12.853 1.655 2.896 1.00 0.00 H new ATOM 0 HA ASN A 3 12.605 -0.277 1.854 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.837 -0.239 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.440 -1.588 2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.625 -1.024 6.058 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.635 0.163 5.203 1.00 0.00 H new ATOM 50 N PRO A 4 10.916 -0.525 -0.239 1.00 0.00 N ATOM 51 CA PRO A 4 10.170 -0.402 -1.497 1.00 0.00 C ATOM 52 C PRO A 4 8.758 0.142 -1.271 1.00 0.00 C ATOM 53 O PRO A 4 8.251 0.949 -2.054 1.00 0.00 O ATOM 54 CB PRO A 4 10.114 -1.843 -2.035 1.00 0.00 C ATOM 55 CG PRO A 4 10.648 -2.709 -0.939 1.00 0.00 C ATOM 56 CD PRO A 4 11.565 -1.839 -0.135 1.00 0.00 C ATOM 0 HA PRO A 4 10.644 0.297 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.093 -2.124 -2.293 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.712 -1.946 -2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.839 -3.099 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.182 -3.568 -1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.642 -2.175 0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.576 -1.827 -0.542 1.00 0.00 H new ATOM 64 N CYS A 5 8.137 -0.301 -0.188 1.00 0.00 N ATOM 65 CA CYS A 5 6.816 0.166 0.189 1.00 0.00 C ATOM 66 C CYS A 5 6.853 0.735 1.602 1.00 0.00 C ATOM 67 O CYS A 5 7.428 0.131 2.509 1.00 0.00 O ATOM 68 CB CYS A 5 5.808 -0.981 0.106 1.00 0.00 C ATOM 69 SG CYS A 5 4.094 -0.518 0.525 1.00 0.00 S ATOM 0 H CYS A 5 8.534 -0.991 0.450 1.00 0.00 H new ATOM 0 HA CYS A 5 6.506 0.951 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.824 -1.388 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.129 -1.779 0.776 1.00 0.00 H new ATOM 74 N ASN A 6 6.247 1.897 1.785 1.00 0.00 N ATOM 75 CA ASN A 6 6.234 2.555 3.084 1.00 0.00 C ATOM 76 C ASN A 6 4.819 2.554 3.648 1.00 0.00 C ATOM 77 O ASN A 6 4.209 3.601 3.860 1.00 0.00 O ATOM 78 CB ASN A 6 6.779 3.986 2.971 1.00 0.00 C ATOM 79 CG ASN A 6 7.038 4.635 4.325 1.00 0.00 C ATOM 80 OD1 ASN A 6 8.092 4.438 4.928 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.101 5.438 4.798 1.00 0.00 N ATOM 0 H ASN A 6 5.756 2.406 1.050 1.00 0.00 H new ATOM 0 HA ASN A 6 6.882 2.005 3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.706 3.971 2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.069 4.596 2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.241 5.916 5.688 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.238 5.580 4.273 1.00 0.00 H new ATOM 88 N GLY A 7 4.296 1.360 3.878 1.00 0.00 N ATOM 89 CA GLY A 7 2.961 1.229 4.416 1.00 0.00 C ATOM 90 C GLY A 7 2.964 1.185 5.928 1.00 0.00 C ATOM 91 O GLY A 7 2.587 0.179 6.526 1.00 0.00 O ATOM 0 H GLY A 7 4.775 0.477 3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.350 2.066 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.500 0.321 4.027 1.00 0.00 H new ATOM 95 N VAL A 8 3.379 2.284 6.546 1.00 0.00 N ATOM 96 CA VAL A 8 3.486 2.360 8.001 1.00 0.00 C ATOM 97 C VAL A 8 2.099 2.362 8.653 1.00 0.00 C ATOM 98 O VAL A 8 1.952 2.098 9.846 1.00 0.00 O ATOM 99 CB VAL A 8 4.285 3.613 8.433 1.00 0.00 C ATOM 100 CG1 VAL A 8 3.533 4.888 8.113 1.00 0.00 C ATOM 101 CG2 VAL A 8 4.654 3.549 9.908 1.00 0.00 C ATOM 0 H VAL A 8 3.649 3.140 6.061 1.00 0.00 H new ATOM 0 HA VAL A 8 4.025 1.475 8.341 1.00 0.00 H new ATOM 0 HB VAL A 8 5.211 3.625 7.858 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.123 5.748 8.430 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.355 4.946 7.039 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.579 4.889 8.639 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.215 4.443 10.182 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.746 3.492 10.508 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.266 2.666 10.092 1.00 0.00 H new ATOM 111 N THR A 9 1.086 2.643 7.853 1.00 0.00 N ATOM 112 CA THR A 9 -0.292 2.631 8.319 1.00 0.00 C ATOM 113 C THR A 9 -1.099 1.655 7.472 1.00 0.00 C ATOM 114 O THR A 9 -2.298 1.819 7.240 1.00 0.00 O ATOM 115 CB THR A 9 -0.901 4.051 8.257 1.00 0.00 C ATOM 116 OG1 THR A 9 -2.221 4.064 8.819 1.00 0.00 O ATOM 117 CG2 THR A 9 -0.946 4.543 6.820 1.00 0.00 C ATOM 0 H THR A 9 1.192 2.885 6.868 1.00 0.00 H new ATOM 0 HA THR A 9 -0.319 2.306 9.359 1.00 0.00 H new ATOM 0 HB THR A 9 -0.268 4.718 8.842 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.759 3.355 8.408 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.377 5.544 6.791 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.065 4.572 6.413 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.558 3.867 6.223 1.00 0.00 H new ATOM 125 N CYS A 10 -0.412 0.633 7.017 1.00 0.00 N ATOM 126 CA CYS A 10 -1.000 -0.355 6.130 1.00 0.00 C ATOM 127 C CYS A 10 -0.608 -1.763 6.564 1.00 0.00 C ATOM 128 O CYS A 10 0.517 -1.996 7.002 1.00 0.00 O ATOM 129 CB CYS A 10 -0.531 -0.096 4.697 1.00 0.00 C ATOM 130 SG CYS A 10 -0.783 1.620 4.146 1.00 0.00 S ATOM 0 H CYS A 10 0.566 0.460 7.248 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.086 -0.272 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.528 -0.341 4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.063 -0.767 4.023 1.00 0.00 H new ATOM 135 N PRO A 11 -1.546 -2.719 6.445 1.00 0.00 N ATOM 136 CA PRO A 11 -1.326 -4.128 6.823 1.00 0.00 C ATOM 137 C PRO A 11 -0.264 -4.829 5.974 1.00 0.00 C ATOM 138 O PRO A 11 0.075 -5.986 6.216 1.00 0.00 O ATOM 139 CB PRO A 11 -2.693 -4.780 6.584 1.00 0.00 C ATOM 140 CG PRO A 11 -3.390 -3.873 5.626 1.00 0.00 C ATOM 141 CD PRO A 11 -2.918 -2.493 5.957 1.00 0.00 C ATOM 0 HA PRO A 11 -0.959 -4.204 7.847 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.585 -5.783 6.171 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.252 -4.877 7.514 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.149 -4.132 4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.472 -3.952 5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.933 -1.841 5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.544 -2.024 6.716 1.00 0.00 H new ATOM 149 N SER A 12 0.247 -4.102 4.980 1.00 0.00 N ATOM 150 CA SER A 12 1.256 -4.598 4.056 1.00 0.00 C ATOM 151 C SER A 12 0.793 -5.872 3.360 1.00 0.00 C ATOM 152 O SER A 12 1.585 -6.751 3.019 1.00 0.00 O ATOM 153 CB SER A 12 2.579 -4.789 4.804 1.00 0.00 C ATOM 154 OG SER A 12 3.598 -5.327 3.973 1.00 0.00 O ATOM 0 H SER A 12 -0.035 -3.139 4.795 1.00 0.00 H new ATOM 0 HA SER A 12 1.414 -3.863 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.909 -3.830 5.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.420 -5.452 5.655 1.00 0.00 H new ATOM 0 HG SER A 12 3.228 -6.055 3.431 1.00 0.00 H new ATOM 160 N GLY A 13 -0.503 -5.944 3.143 1.00 0.00 N ATOM 161 CA GLY A 13 -1.081 -7.059 2.422 1.00 0.00 C ATOM 162 C GLY A 13 -1.161 -6.765 0.944 1.00 0.00 C ATOM 163 O GLY A 13 -0.781 -7.588 0.112 1.00 0.00 O ATOM 0 H GLY A 13 -1.176 -5.244 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.480 -7.953 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.078 -7.269 2.809 1.00 0.00 H new ATOM 167 N TYR A 14 -1.652 -5.578 0.621 1.00 0.00 N ATOM 168 CA TYR A 14 -1.715 -5.122 -0.758 1.00 0.00 C ATOM 169 C TYR A 14 -0.455 -4.349 -1.139 1.00 0.00 C ATOM 170 O TYR A 14 0.590 -4.943 -1.397 1.00 0.00 O ATOM 171 CB TYR A 14 -2.972 -4.280 -0.995 1.00 0.00 C ATOM 172 CG TYR A 14 -3.493 -3.547 0.228 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.710 -2.631 0.919 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.782 -3.764 0.681 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.198 -1.963 2.016 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.275 -3.097 1.783 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.480 -2.198 2.446 1.00 0.00 C ATOM 178 OH TYR A 14 -4.965 -1.544 3.555 1.00 0.00 O ATOM 0 H TYR A 14 -2.015 -4.910 1.301 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.772 -6.000 -1.401 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.760 -3.549 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.761 -4.930 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.700 -2.441 0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.414 -4.469 0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.574 -1.254 2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.283 -3.282 2.122 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.378 -0.790 3.773 1.00 0.00 H new ATOM 188 N ARG A 15 -0.554 -3.030 -1.147 1.00 0.00 N ATOM 189 CA ARG A 15 0.575 -2.168 -1.445 1.00 0.00 C ATOM 190 C ARG A 15 0.277 -0.768 -0.934 1.00 0.00 C ATOM 191 O ARG A 15 -0.827 -0.501 -0.455 1.00 0.00 O ATOM 192 CB ARG A 15 0.854 -2.128 -2.950 1.00 0.00 C ATOM 193 CG ARG A 15 -0.297 -1.579 -3.778 1.00 0.00 C ATOM 194 CD ARG A 15 0.164 -1.169 -5.164 1.00 0.00 C ATOM 195 NE ARG A 15 1.130 -0.074 -5.107 1.00 0.00 N ATOM 196 CZ ARG A 15 1.541 0.619 -6.170 1.00 0.00 C ATOM 197 NH1 ARG A 15 1.059 0.343 -7.375 1.00 0.00 N ATOM 198 NH2 ARG A 15 2.434 1.592 -6.022 1.00 0.00 N ATOM 0 H ARG A 15 -1.419 -2.528 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 15 1.462 -2.564 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.740 -1.518 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.086 -3.136 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.079 -2.333 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.735 -0.720 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.613 -2.025 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.697 -0.865 -5.759 1.00 0.00 H new ATOM 0 HE ARG A 15 1.515 0.176 -4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.372 -0.402 -7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.376 0.875 -8.185 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.804 1.808 -5.096 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.749 2.123 -6.834 1.00 0.00 H new ATOM 212 N CYS A 16 1.244 0.120 -1.043 1.00 0.00 N ATOM 213 CA CYS A 16 1.081 1.477 -0.575 1.00 0.00 C ATOM 214 C CYS A 16 1.005 2.430 -1.751 1.00 0.00 C ATOM 215 O CYS A 16 2.015 2.746 -2.382 1.00 0.00 O ATOM 216 CB CYS A 16 2.229 1.850 0.363 1.00 0.00 C ATOM 217 SG CYS A 16 3.876 1.351 -0.236 1.00 0.00 S ATOM 0 H CYS A 16 2.156 -0.078 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 16 0.148 1.553 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.222 2.929 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.053 1.389 1.335 1.00 0.00 H new ATOM 222 N SER A 17 -0.203 2.871 -2.052 1.00 0.00 N ATOM 223 CA SER A 17 -0.434 3.794 -3.142 1.00 0.00 C ATOM 224 C SER A 17 -0.078 5.210 -2.711 1.00 0.00 C ATOM 225 O SER A 17 -0.919 6.099 -2.737 1.00 0.00 O ATOM 226 CB SER A 17 -1.892 3.712 -3.590 1.00 0.00 C ATOM 227 OG SER A 17 -2.774 3.867 -2.491 1.00 0.00 O ATOM 0 H SER A 17 -1.047 2.599 -1.548 1.00 0.00 H new ATOM 0 HA SER A 17 0.202 3.524 -3.985 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.092 4.485 -4.332 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.074 2.752 -4.073 1.00 0.00 H new ATOM 0 HG SER A 17 -2.663 4.761 -2.106 1.00 0.00 H new ATOM 233 N ILE A 18 1.184 5.407 -2.329 1.00 0.00 N ATOM 234 CA ILE A 18 1.674 6.707 -1.870 1.00 0.00 C ATOM 235 C ILE A 18 1.569 7.735 -2.995 1.00 0.00 C ATOM 236 O ILE A 18 1.618 8.947 -2.774 1.00 0.00 O ATOM 237 CB ILE A 18 3.143 6.608 -1.387 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.299 5.477 -0.362 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.608 7.926 -0.782 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.464 5.661 0.888 1.00 0.00 C ATOM 0 H ILE A 18 1.893 4.673 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 18 1.055 7.025 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 18 3.765 6.387 -2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.026 4.533 -0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.348 5.400 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.642 7.830 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.539 8.715 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.976 8.178 0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.629 4.821 1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.752 6.588 1.385 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.409 5.707 0.617 1.00 0.00 H new ATOM 252 N VAL A 19 1.394 7.235 -4.205 1.00 0.00 N ATOM 253 CA VAL A 19 1.216 8.082 -5.365 1.00 0.00 C ATOM 254 C VAL A 19 -0.204 8.635 -5.411 1.00 0.00 C ATOM 255 O VAL A 19 -0.436 9.764 -5.838 1.00 0.00 O ATOM 256 CB VAL A 19 1.504 7.304 -6.663 1.00 0.00 C ATOM 257 CG1 VAL A 19 2.953 6.859 -6.688 1.00 0.00 C ATOM 258 CG2 VAL A 19 0.581 6.100 -6.813 1.00 0.00 C ATOM 0 H VAL A 19 1.372 6.236 -4.408 1.00 0.00 H new ATOM 0 HA VAL A 19 1.922 8.909 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 19 1.315 7.972 -7.503 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.149 6.310 -7.609 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.603 7.733 -6.642 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.150 6.214 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.814 5.576 -7.740 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.723 5.425 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.455 6.437 -6.837 1.00 0.00 H new ATOM 268 N ASP A 20 -1.141 7.820 -4.967 1.00 0.00 N ATOM 269 CA ASP A 20 -2.548 8.190 -4.923 1.00 0.00 C ATOM 270 C ASP A 20 -2.916 8.801 -3.570 1.00 0.00 C ATOM 271 O ASP A 20 -3.421 9.921 -3.493 1.00 0.00 O ATOM 272 CB ASP A 20 -3.408 6.959 -5.207 1.00 0.00 C ATOM 273 CG ASP A 20 -4.887 7.282 -5.216 1.00 0.00 C ATOM 274 OD1 ASP A 20 -5.319 8.055 -6.095 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.625 6.757 -4.359 1.00 0.00 O ATOM 0 H ASP A 20 -0.950 6.878 -4.625 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.735 8.945 -5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.125 6.535 -6.170 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.209 6.198 -4.453 1.00 0.00 H new ATOM 280 N LYS A 21 -2.646 8.052 -2.510 1.00 0.00 N ATOM 281 CA LYS A 21 -2.899 8.489 -1.143 1.00 0.00 C ATOM 282 C LYS A 21 -1.957 7.747 -0.195 1.00 0.00 C ATOM 283 O LYS A 21 -0.747 7.780 -0.392 1.00 0.00 O ATOM 284 CB LYS A 21 -4.380 8.294 -0.767 1.00 0.00 C ATOM 285 CG LYS A 21 -4.972 6.940 -1.145 1.00 0.00 C ATOM 286 CD LYS A 21 -6.494 7.004 -1.158 1.00 0.00 C ATOM 287 CE LYS A 21 -7.124 5.712 -1.660 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.293 4.705 -0.581 1.00 0.00 N ATOM 0 H LYS A 21 -2.242 7.117 -2.574 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.698 9.557 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.487 8.432 0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.967 9.076 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.607 6.639 -2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.641 6.182 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.855 7.214 -0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.815 7.832 -1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.096 5.933 -2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.503 5.292 -2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.741 3.851 -0.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.363 4.459 -0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.894 5.099 0.171 1.00 0.00 H new ATOM 302 N GLN A 22 -2.482 7.096 0.836 1.00 0.00 N ATOM 303 CA GLN A 22 -1.640 6.274 1.697 1.00 0.00 C ATOM 304 C GLN A 22 -1.596 4.826 1.201 1.00 0.00 C ATOM 305 O GLN A 22 -0.530 4.307 0.877 1.00 0.00 O ATOM 306 CB GLN A 22 -2.093 6.357 3.160 1.00 0.00 C ATOM 307 CG GLN A 22 -3.590 6.213 3.372 1.00 0.00 C ATOM 308 CD GLN A 22 -3.984 6.283 4.836 1.00 0.00 C ATOM 309 OE1 GLN A 22 -3.226 7.030 5.628 1.00 0.00 O flip ATOM 310 NE2 GLN A 22 -4.965 5.669 5.253 1.00 0.00 N flip ATOM 0 H GLN A 22 -3.469 7.119 1.094 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.625 6.668 1.650 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.583 5.579 3.728 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.772 7.314 3.571 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.108 6.999 2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.922 5.262 2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.524 5.105 4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.220 5.724 6.239 1.00 0.00 H new ATOM 319 N CYS A 23 -2.755 4.188 1.113 1.00 0.00 N ATOM 320 CA CYS A 23 -2.843 2.821 0.626 1.00 0.00 C ATOM 321 C CYS A 23 -4.165 2.597 -0.083 1.00 0.00 C ATOM 322 O CYS A 23 -5.121 3.343 0.109 1.00 0.00 O ATOM 323 CB CYS A 23 -2.653 1.810 1.758 1.00 0.00 C ATOM 324 SG CYS A 23 -0.906 1.456 2.134 1.00 0.00 S ATOM 0 H CYS A 23 -3.651 4.599 1.374 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.035 2.666 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.140 2.188 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.154 0.880 1.491 1.00 0.00 H new ATOM 329 N ILE A 24 -4.201 1.567 -0.910 1.00 0.00 N ATOM 330 CA ILE A 24 -5.301 1.357 -1.846 1.00 0.00 C ATOM 331 C ILE A 24 -6.431 0.500 -1.282 1.00 0.00 C ATOM 332 O ILE A 24 -7.497 0.398 -1.886 1.00 0.00 O ATOM 333 CB ILE A 24 -4.806 0.700 -3.148 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.417 0.075 -2.963 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.808 1.695 -4.295 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.432 -1.190 -2.146 1.00 0.00 C ATOM 0 H ILE A 24 -3.474 0.853 -0.955 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.696 2.354 -2.041 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.499 -0.103 -3.399 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.990 -0.140 -3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.762 0.801 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.454 1.205 -5.202 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.821 2.065 -4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.150 2.530 -4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.417 -1.577 -2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.829 -0.977 -1.153 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.061 -1.933 -2.637 1.00 0.00 H new ATOM 348 N LYS A 25 -6.179 -0.128 -0.135 1.00 0.00 N ATOM 349 CA LYS A 25 -7.162 -0.973 0.531 1.00 0.00 C ATOM 350 C LYS A 25 -7.697 -2.086 -0.381 1.00 0.00 C ATOM 351 O LYS A 25 -8.863 -2.460 -0.282 1.00 0.00 O ATOM 352 CB LYS A 25 -8.322 -0.130 1.043 1.00 0.00 C ATOM 353 CG LYS A 25 -7.934 0.931 2.064 1.00 0.00 C ATOM 354 CD LYS A 25 -7.335 0.322 3.321 1.00 0.00 C ATOM 355 CE LYS A 25 -8.310 -0.610 4.026 1.00 0.00 C ATOM 356 NZ LYS A 25 -7.709 -1.224 5.238 1.00 0.00 N ATOM 0 H LYS A 25 -5.288 -0.064 0.357 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.652 -1.451 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.800 0.359 0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.064 -0.791 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.216 1.618 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.814 1.517 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.431 -0.229 3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.038 1.119 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.205 -0.055 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.624 -1.395 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.242 -2.079 5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.719 -1.478 5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.744 -0.545 6.025 1.00 0.00 H new ATOM 370 N LYS A 26 -6.850 -2.622 -1.257 1.00 0.00 N ATOM 371 CA LYS A 26 -7.253 -3.733 -2.118 1.00 0.00 C ATOM 372 C LYS A 26 -7.168 -5.052 -1.357 1.00 0.00 C ATOM 373 O LYS A 26 -6.286 -5.878 -1.605 1.00 0.00 O ATOM 374 CB LYS A 26 -6.383 -3.799 -3.378 1.00 0.00 C ATOM 375 CG LYS A 26 -6.530 -2.596 -4.295 1.00 0.00 C ATOM 376 CD LYS A 26 -7.965 -2.422 -4.769 1.00 0.00 C ATOM 377 CE LYS A 26 -8.077 -1.312 -5.801 1.00 0.00 C ATOM 378 NZ LYS A 26 -9.485 -1.077 -6.212 1.00 0.00 N ATOM 0 H LYS A 26 -5.888 -2.309 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.286 -3.563 -2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.338 -3.891 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.637 -4.701 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.209 -1.697 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.874 -2.713 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.324 -3.357 -5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.606 -2.195 -3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.660 -0.392 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.481 -1.569 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.518 -0.313 -6.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.875 -1.947 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.049 -0.806 -5.381 1.00 0.00 H new ATOM 392 N GLU A 27 -8.086 -5.235 -0.422 1.00 0.00 N ATOM 393 CA GLU A 27 -8.100 -6.416 0.423 1.00 0.00 C ATOM 394 C GLU A 27 -9.532 -6.909 0.600 1.00 0.00 C ATOM 395 O GLU A 27 -10.281 -6.295 1.390 1.00 0.00 O ATOM 396 CB GLU A 27 -7.475 -6.093 1.782 1.00 0.00 C ATOM 397 CG GLU A 27 -7.401 -7.275 2.726 1.00 0.00 C ATOM 398 CD GLU A 27 -6.938 -6.878 4.109 1.00 0.00 C ATOM 399 OE1 GLU A 27 -7.746 -6.301 4.865 1.00 0.00 O ATOM 400 OE2 GLU A 27 -5.764 -7.136 4.452 1.00 0.00 O ATOM 401 OXT GLU A 27 -9.910 -7.891 -0.069 1.00 0.00 O ATOM 0 H GLU A 27 -8.838 -4.573 -0.229 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.515 -7.204 -0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.469 -5.705 1.624 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.052 -5.299 2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.383 -7.744 2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.719 -8.021 2.317 1.00 0.00 H new TER 408 GLU A 27