USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 Single : A 5 TYR OH : rot 180:sc= -0.883 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.552 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 81:sc= -0.172 USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000162) USER MOD Single : A 24 ASN : amide:sc= -0.369 X(o=-0.37,f=-0.022) USER MOD Single : A 25 ASN : amide:sc= -0.259 K(o=-0.26,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.721 2.629 7.872 1.00 0.00 N ATOM 14 CA VAL A 2 -10.951 1.390 7.834 1.00 0.00 C ATOM 15 C VAL A 2 -9.809 1.484 6.832 1.00 0.00 C ATOM 16 O VAL A 2 -9.725 2.432 6.051 1.00 0.00 O ATOM 17 CB VAL A 2 -11.829 0.172 7.471 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.320 -1.076 8.175 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.290 0.426 7.818 1.00 0.00 C ATOM 0 HA VAL A 2 -10.551 1.248 8.838 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.764 0.016 6.394 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.949 -1.926 7.909 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.293 -1.274 7.867 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.352 -0.924 9.254 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.884 -0.448 7.552 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.382 0.615 8.887 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.650 1.293 7.264 1.00 0.00 H new ATOM 29 N CYS A 3 -8.933 0.490 6.866 1.00 0.00 N ATOM 30 CA CYS A 3 -7.786 0.444 5.966 1.00 0.00 C ATOM 31 C CYS A 3 -8.231 0.206 4.527 1.00 0.00 C ATOM 32 O CYS A 3 -8.846 -0.814 4.217 1.00 0.00 O ATOM 33 CB CYS A 3 -6.818 -0.657 6.402 1.00 0.00 C ATOM 34 SG CYS A 3 -5.354 -0.834 5.330 1.00 0.00 S ATOM 0 H CYS A 3 -8.994 -0.299 7.509 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.278 1.407 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.486 -0.451 7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.353 -1.606 6.427 1.00 0.00 H new ATOM 39 N VAL A 4 -7.913 1.153 3.650 1.00 0.00 N ATOM 40 CA VAL A 4 -8.277 1.043 2.243 1.00 0.00 C ATOM 41 C VAL A 4 -7.094 0.561 1.410 1.00 0.00 C ATOM 42 O VAL A 4 -6.065 1.232 1.327 1.00 0.00 O ATOM 43 CB VAL A 4 -8.777 2.387 1.679 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.467 2.182 0.338 1.00 0.00 C ATOM 45 CG2 VAL A 4 -9.709 3.071 2.669 1.00 0.00 C ATOM 0 H VAL A 4 -7.404 2.004 3.889 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.085 0.315 2.182 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.915 3.035 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.813 3.143 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.764 1.742 -0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.319 1.514 0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.051 4.018 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.568 2.429 2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.176 3.256 3.602 1.00 0.00 H new ATOM 55 N TYR A 5 -7.247 -0.609 0.802 1.00 0.00 N ATOM 56 CA TYR A 5 -6.193 -1.192 -0.021 1.00 0.00 C ATOM 57 C TYR A 5 -5.853 -0.296 -1.209 1.00 0.00 C ATOM 58 O TYR A 5 -4.682 -0.093 -1.529 1.00 0.00 O ATOM 59 CB TYR A 5 -6.620 -2.570 -0.519 1.00 0.00 C ATOM 60 CG TYR A 5 -5.469 -3.531 -0.716 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.649 -3.443 -1.834 1.00 0.00 C ATOM 62 CD2 TYR A 5 -5.206 -4.528 0.215 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.599 -4.322 -2.019 1.00 0.00 C ATOM 64 CE2 TYR A 5 -4.157 -5.410 0.037 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.357 -5.303 -1.081 1.00 0.00 C ATOM 66 OH TYR A 5 -2.312 -6.180 -1.262 1.00 0.00 O ATOM 0 H TYR A 5 -8.093 -1.175 0.863 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.301 -1.288 0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.324 -3.001 0.193 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.152 -2.456 -1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.835 -2.675 -2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.831 -4.615 1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.971 -4.241 -2.894 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.965 -6.179 0.770 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.278 -6.808 -0.510 1.00 0.00 H new ATOM 76 N ARG A 6 -6.882 0.228 -1.865 1.00 0.00 N ATOM 77 CA ARG A 6 -6.693 1.090 -3.024 1.00 0.00 C ATOM 78 C ARG A 6 -6.011 2.402 -2.646 1.00 0.00 C ATOM 79 O ARG A 6 -5.181 2.918 -3.397 1.00 0.00 O ATOM 80 CB ARG A 6 -8.036 1.377 -3.688 1.00 0.00 C ATOM 81 CG ARG A 6 -7.952 1.510 -5.201 1.00 0.00 C ATOM 82 CD ARG A 6 -8.799 2.667 -5.708 1.00 0.00 C ATOM 83 NE ARG A 6 -10.190 2.274 -5.924 1.00 0.00 N ATOM 84 CZ ARG A 6 -11.045 2.959 -6.681 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.656 4.070 -7.295 1.00 0.00 N ATOM 86 NH2 ARG A 6 -12.292 2.531 -6.825 1.00 0.00 N ATOM 0 H ARG A 6 -7.858 0.070 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.044 0.565 -3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.733 0.576 -3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.448 2.297 -3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.914 1.661 -5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.285 0.583 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.761 3.486 -4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.379 3.042 -6.641 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.526 1.425 -5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.698 4.403 -7.188 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.315 4.591 -7.874 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.596 1.678 -6.356 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.947 3.055 -7.405 1.00 0.00 H new ATOM 100 N THR A 7 -6.358 2.938 -1.480 1.00 0.00 N ATOM 101 CA THR A 7 -5.772 4.189 -1.017 1.00 0.00 C ATOM 102 C THR A 7 -4.352 3.957 -0.533 1.00 0.00 C ATOM 103 O THR A 7 -3.446 4.736 -0.828 1.00 0.00 O ATOM 104 CB THR A 7 -6.615 4.793 0.106 1.00 0.00 C ATOM 105 OG1 THR A 7 -7.995 4.720 -0.206 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.285 6.243 0.388 1.00 0.00 C ATOM 0 H THR A 7 -7.039 2.527 -0.842 1.00 0.00 H new ATOM 0 HA THR A 7 -5.751 4.889 -1.852 1.00 0.00 H new ATOM 0 HB THR A 7 -6.379 4.204 0.992 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.517 5.110 0.526 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.919 6.610 1.195 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.239 6.328 0.681 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.460 6.837 -0.509 1.00 0.00 H new ATOM 114 N CYS A 8 -4.165 2.871 0.203 1.00 0.00 N ATOM 115 CA CYS A 8 -2.851 2.524 0.722 1.00 0.00 C ATOM 116 C CYS A 8 -1.941 2.068 -0.411 1.00 0.00 C ATOM 117 O CYS A 8 -0.735 2.315 -0.393 1.00 0.00 O ATOM 118 CB CYS A 8 -2.970 1.428 1.781 1.00 0.00 C ATOM 119 SG CYS A 8 -1.523 1.299 2.883 1.00 0.00 S ATOM 0 H CYS A 8 -4.906 2.216 0.454 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.415 3.409 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.858 1.616 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.120 0.470 1.282 1.00 0.00 H new ATOM 124 N ASP A 9 -2.533 1.410 -1.403 1.00 0.00 N ATOM 125 CA ASP A 9 -1.786 0.927 -2.553 1.00 0.00 C ATOM 126 C ASP A 9 -1.304 2.095 -3.406 1.00 0.00 C ATOM 127 O ASP A 9 -0.124 2.184 -3.744 1.00 0.00 O ATOM 128 CB ASP A 9 -2.650 -0.014 -3.395 1.00 0.00 C ATOM 129 CG ASP A 9 -1.893 -0.598 -4.572 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.685 0.131 -5.564 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.508 -1.784 -4.500 1.00 0.00 O ATOM 0 H ASP A 9 -3.531 1.200 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.918 0.377 -2.190 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.019 -0.824 -2.766 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.522 0.528 -3.761 1.00 0.00 H new ATOM 136 N LYS A 10 -2.225 2.992 -3.748 1.00 0.00 N ATOM 137 CA LYS A 10 -1.888 4.156 -4.558 1.00 0.00 C ATOM 138 C LYS A 10 -0.869 5.036 -3.842 1.00 0.00 C ATOM 139 O LYS A 10 0.152 5.417 -4.419 1.00 0.00 O ATOM 140 CB LYS A 10 -3.143 4.962 -4.883 1.00 0.00 C ATOM 141 CG LYS A 10 -3.447 5.041 -6.370 1.00 0.00 C ATOM 142 CD LYS A 10 -2.939 6.340 -6.976 1.00 0.00 C ATOM 143 CE LYS A 10 -3.947 6.935 -7.945 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.997 7.722 -7.240 1.00 0.00 N ATOM 0 H LYS A 10 -3.207 2.935 -3.477 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.446 3.804 -5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.995 4.515 -4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.028 5.972 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.987 4.196 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.523 4.962 -6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.730 7.056 -6.181 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.998 6.157 -7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.430 7.577 -8.658 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.416 6.135 -8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.665 8.111 -7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.508 7.104 -6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.552 8.501 -6.714 1.00 0.00 H new ATOM 158 N ASP A 11 -1.144 5.350 -2.579 1.00 0.00 N ATOM 159 CA ASP A 11 -0.242 6.175 -1.788 1.00 0.00 C ATOM 160 C ASP A 11 1.147 5.553 -1.750 1.00 0.00 C ATOM 161 O ASP A 11 2.142 6.208 -2.057 1.00 0.00 O ATOM 162 CB ASP A 11 -0.779 6.341 -0.369 1.00 0.00 C ATOM 163 CG ASP A 11 -0.533 7.730 0.186 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.630 8.186 0.152 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.503 8.363 0.654 1.00 0.00 O ATOM 0 H ASP A 11 -1.982 5.046 -2.084 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.175 7.158 -2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.849 6.135 -0.363 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.309 5.604 0.282 1.00 0.00 H new ATOM 170 N CYS A 12 1.200 4.278 -1.380 1.00 0.00 N ATOM 171 CA CYS A 12 2.464 3.555 -1.311 1.00 0.00 C ATOM 172 C CYS A 12 3.181 3.595 -2.656 1.00 0.00 C ATOM 173 O CYS A 12 4.387 3.829 -2.722 1.00 0.00 O ATOM 174 CB CYS A 12 2.224 2.103 -0.891 1.00 0.00 C ATOM 175 SG CYS A 12 3.743 1.189 -0.467 1.00 0.00 S ATOM 0 H CYS A 12 0.383 3.724 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 12 3.094 4.040 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.554 2.091 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.713 1.582 -1.701 1.00 0.00 H new ATOM 180 N LYS A 13 2.427 3.370 -3.729 1.00 0.00 N ATOM 181 CA LYS A 13 2.989 3.385 -5.074 1.00 0.00 C ATOM 182 C LYS A 13 3.624 4.738 -5.377 1.00 0.00 C ATOM 183 O LYS A 13 4.671 4.813 -6.020 1.00 0.00 O ATOM 184 CB LYS A 13 1.903 3.069 -6.106 1.00 0.00 C ATOM 185 CG LYS A 13 2.254 1.904 -7.020 1.00 0.00 C ATOM 186 CD LYS A 13 1.156 0.852 -7.034 1.00 0.00 C ATOM 187 CE LYS A 13 0.911 0.318 -8.436 1.00 0.00 C ATOM 188 NZ LYS A 13 2.067 -0.474 -8.940 1.00 0.00 N ATOM 0 H LYS A 13 1.426 3.175 -3.692 1.00 0.00 H new ATOM 0 HA LYS A 13 3.763 2.620 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.972 2.844 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.722 3.955 -6.714 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.419 2.272 -8.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.189 1.451 -6.690 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.431 0.030 -6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.234 1.282 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.017 -0.305 -8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.719 1.151 -9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.859 -0.820 -9.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.915 0.127 -8.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.235 -1.283 -8.309 1.00 0.00 H new ATOM 202 N ARG A 14 2.983 5.804 -4.910 1.00 0.00 N ATOM 203 CA ARG A 14 3.486 7.155 -5.132 1.00 0.00 C ATOM 204 C ARG A 14 4.369 7.620 -3.972 1.00 0.00 C ATOM 205 O ARG A 14 4.761 8.786 -3.913 1.00 0.00 O ATOM 206 CB ARG A 14 2.321 8.128 -5.324 1.00 0.00 C ATOM 207 CG ARG A 14 2.055 8.478 -6.780 1.00 0.00 C ATOM 208 CD ARG A 14 1.479 9.878 -6.919 1.00 0.00 C ATOM 209 NE ARG A 14 0.019 9.877 -6.875 1.00 0.00 N ATOM 210 CZ ARG A 14 -0.737 10.881 -7.311 1.00 0.00 C ATOM 211 NH1 ARG A 14 -0.177 11.969 -7.826 1.00 0.00 N ATOM 212 NH2 ARG A 14 -2.058 10.798 -7.234 1.00 0.00 N ATOM 0 H ARG A 14 2.115 5.759 -4.376 1.00 0.00 H new ATOM 0 HA ARG A 14 4.095 7.139 -6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.420 7.692 -4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.528 9.044 -4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.983 8.407 -7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.362 7.754 -7.209 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.865 10.510 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.813 10.315 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.449 9.058 -6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.839 12.039 -7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.762 12.735 -8.159 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.495 9.964 -6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.638 11.568 -7.568 1.00 0.00 H new ATOM 226 N ARG A 15 4.682 6.709 -3.051 1.00 0.00 N ATOM 227 CA ARG A 15 5.517 7.043 -1.904 1.00 0.00 C ATOM 228 C ARG A 15 6.931 6.497 -2.078 1.00 0.00 C ATOM 229 O ARG A 15 7.626 6.225 -1.099 1.00 0.00 O ATOM 230 CB ARG A 15 4.901 6.492 -0.618 1.00 0.00 C ATOM 231 CG ARG A 15 5.293 7.269 0.627 1.00 0.00 C ATOM 232 CD ARG A 15 4.130 7.384 1.598 1.00 0.00 C ATOM 233 NE ARG A 15 4.132 8.662 2.307 1.00 0.00 N ATOM 234 CZ ARG A 15 3.232 8.999 3.228 1.00 0.00 C ATOM 235 NH1 ARG A 15 2.259 8.158 3.555 1.00 0.00 N ATOM 236 NH2 ARG A 15 3.307 10.181 3.825 1.00 0.00 N ATOM 0 H ARG A 15 4.370 5.738 -3.079 1.00 0.00 H new ATOM 0 HA ARG A 15 5.573 8.129 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.815 6.499 -0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.204 5.452 -0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.131 6.774 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.633 8.265 0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.192 7.273 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.179 6.569 2.320 1.00 0.00 H new ATOM 0 HE ARG A 15 4.865 9.335 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.198 7.247 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.572 8.422 4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.054 10.831 3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.618 10.440 4.531 1.00 0.00 H new ATOM 250 N GLY A 16 7.353 6.341 -3.329 1.00 0.00 N ATOM 251 CA GLY A 16 8.680 5.833 -3.605 1.00 0.00 C ATOM 252 C GLY A 16 8.800 4.342 -3.357 1.00 0.00 C ATOM 253 O GLY A 16 9.880 3.844 -3.040 1.00 0.00 O ATOM 0 H GLY A 16 6.797 6.558 -4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.938 6.046 -4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.403 6.360 -2.982 1.00 0.00 H new ATOM 257 N TYR A 17 7.689 3.626 -3.505 1.00 0.00 N ATOM 258 CA TYR A 17 7.677 2.182 -3.297 1.00 0.00 C ATOM 259 C TYR A 17 6.999 1.473 -4.465 1.00 0.00 C ATOM 260 O TYR A 17 6.365 2.109 -5.307 1.00 0.00 O ATOM 261 CB TYR A 17 6.963 1.834 -1.989 1.00 0.00 C ATOM 262 CG TYR A 17 7.685 2.327 -0.755 1.00 0.00 C ATOM 263 CD1 TYR A 17 7.437 3.594 -0.242 1.00 0.00 C ATOM 264 CD2 TYR A 17 8.614 1.526 -0.103 1.00 0.00 C ATOM 265 CE1 TYR A 17 8.094 4.049 0.885 1.00 0.00 C ATOM 266 CE2 TYR A 17 9.275 1.974 1.026 1.00 0.00 C ATOM 267 CZ TYR A 17 9.011 3.235 1.515 1.00 0.00 C ATOM 268 OH TYR A 17 9.667 3.685 2.638 1.00 0.00 O ATOM 0 H TYR A 17 6.786 4.022 -3.768 1.00 0.00 H new ATOM 0 HA TYR A 17 8.711 1.841 -3.236 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.960 2.261 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.848 0.752 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.719 4.234 -0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.823 0.537 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.890 5.037 1.270 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.994 1.339 1.522 1.00 0.00 H new ATOM 0 HH TYR A 17 10.278 2.990 2.960 1.00 0.00 H new ATOM 278 N ARG A 18 7.138 0.152 -4.510 1.00 0.00 N ATOM 279 CA ARG A 18 6.540 -0.643 -5.576 1.00 0.00 C ATOM 280 C ARG A 18 5.036 -0.795 -5.367 1.00 0.00 C ATOM 281 O ARG A 18 4.250 -0.620 -6.297 1.00 0.00 O ATOM 282 CB ARG A 18 7.204 -2.021 -5.644 1.00 0.00 C ATOM 283 CG ARG A 18 7.778 -2.352 -7.012 1.00 0.00 C ATOM 284 CD ARG A 18 6.731 -2.977 -7.920 1.00 0.00 C ATOM 285 NE ARG A 18 6.848 -4.432 -7.970 1.00 0.00 N ATOM 286 CZ ARG A 18 7.802 -5.076 -8.639 1.00 0.00 C ATOM 287 NH1 ARG A 18 8.719 -4.398 -9.318 1.00 0.00 N ATOM 288 NH2 ARG A 18 7.838 -6.401 -8.630 1.00 0.00 N ATOM 0 H ARG A 18 7.659 -0.390 -3.821 1.00 0.00 H new ATOM 0 HA ARG A 18 6.702 -0.122 -6.520 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.002 -2.068 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.472 -2.782 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.166 -1.444 -7.474 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.618 -3.037 -6.899 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.736 -2.705 -7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.834 -2.570 -8.926 1.00 0.00 H new ATOM 0 HE ARG A 18 6.159 -4.987 -7.463 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.695 -3.378 -9.329 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.448 -4.897 -9.829 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.135 -6.927 -8.111 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.569 -6.895 -9.142 1.00 0.00 H new ATOM 302 N SER A 19 4.643 -1.122 -4.140 1.00 0.00 N ATOM 303 CA SER A 19 3.233 -1.296 -3.810 1.00 0.00 C ATOM 304 C SER A 19 3.057 -1.600 -2.326 1.00 0.00 C ATOM 305 O SER A 19 4.025 -1.889 -1.625 1.00 0.00 O ATOM 306 CB SER A 19 2.626 -2.423 -4.649 1.00 0.00 C ATOM 307 OG SER A 19 1.281 -2.668 -4.278 1.00 0.00 O ATOM 0 H SER A 19 5.281 -1.272 -3.358 1.00 0.00 H new ATOM 0 HA SER A 19 2.714 -0.365 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.673 -2.159 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.213 -3.332 -4.521 1.00 0.00 H new ATOM 0 HG SER A 19 0.698 -2.005 -4.703 1.00 0.00 H new ATOM 313 N GLY A 20 1.817 -1.530 -1.853 1.00 0.00 N ATOM 314 CA GLY A 20 1.543 -1.800 -0.454 1.00 0.00 C ATOM 315 C GLY A 20 0.462 -2.845 -0.261 1.00 0.00 C ATOM 316 O GLY A 20 -0.333 -3.102 -1.165 1.00 0.00 O ATOM 0 H GLY A 20 0.998 -1.291 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.458 -2.136 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.241 -0.875 0.038 1.00 0.00 H new ATOM 320 N LYS A 21 0.433 -3.447 0.923 1.00 0.00 N ATOM 321 CA LYS A 21 -0.558 -4.470 1.239 1.00 0.00 C ATOM 322 C LYS A 21 -1.063 -4.309 2.669 1.00 0.00 C ATOM 323 O LYS A 21 -0.282 -4.065 3.588 1.00 0.00 O ATOM 324 CB LYS A 21 0.039 -5.866 1.051 1.00 0.00 C ATOM 325 CG LYS A 21 0.681 -6.076 -0.310 1.00 0.00 C ATOM 326 CD LYS A 21 1.345 -7.440 -0.409 1.00 0.00 C ATOM 327 CE LYS A 21 1.693 -7.788 -1.847 1.00 0.00 C ATOM 328 NZ LYS A 21 0.503 -8.253 -2.614 1.00 0.00 N ATOM 0 H LYS A 21 1.085 -3.244 1.681 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.400 -4.349 0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.785 -6.040 1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.746 -6.609 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.076 -5.981 -1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.421 -5.296 -0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.250 -7.450 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.679 -8.200 -0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.121 -6.914 -2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.457 -8.566 -1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.788 -8.496 -3.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.098 -9.092 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.210 -7.496 -2.642 1.00 0.00 H new ATOM 342 N CYS A 22 -2.373 -4.444 2.851 1.00 0.00 N ATOM 343 CA CYS A 22 -2.976 -4.309 4.172 1.00 0.00 C ATOM 344 C CYS A 22 -3.415 -5.663 4.718 1.00 0.00 C ATOM 345 O CYS A 22 -4.386 -6.252 4.244 1.00 0.00 O ATOM 346 CB CYS A 22 -4.172 -3.356 4.117 1.00 0.00 C ATOM 347 SG CYS A 22 -4.677 -2.704 5.742 1.00 0.00 S ATOM 0 H CYS A 22 -3.036 -4.646 2.102 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.222 -3.898 4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.927 -2.520 3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.018 -3.876 3.667 1.00 0.00 H new ATOM 352 N ILE A 23 -2.690 -6.149 5.721 1.00 0.00 N ATOM 353 CA ILE A 23 -2.998 -7.429 6.339 1.00 0.00 C ATOM 354 C ILE A 23 -2.879 -7.343 7.858 1.00 0.00 C ATOM 355 O ILE A 23 -2.057 -6.592 8.384 1.00 0.00 O ATOM 356 CB ILE A 23 -2.061 -8.535 5.822 1.00 0.00 C ATOM 357 CG1 ILE A 23 -2.057 -8.558 4.292 1.00 0.00 C ATOM 358 CG2 ILE A 23 -2.476 -9.890 6.378 1.00 0.00 C ATOM 359 CD1 ILE A 23 -3.391 -8.943 3.689 1.00 0.00 C ATOM 0 H ILE A 23 -1.883 -5.672 6.122 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.025 -7.678 6.071 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.049 -8.320 6.166 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.771 -7.573 3.923 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.297 -9.260 3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.802 -10.660 6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.428 -9.867 7.467 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.495 -10.115 6.064 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.314 -8.938 2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.670 -9.941 4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.152 -8.228 4.002 1.00 0.00 H new ATOM 371 N ASN A 24 -3.703 -8.116 8.558 1.00 0.00 N ATOM 372 CA ASN A 24 -3.688 -8.127 10.018 1.00 0.00 C ATOM 373 C ASN A 24 -3.885 -6.724 10.581 1.00 0.00 C ATOM 374 O ASN A 24 -3.339 -6.381 11.630 1.00 0.00 O ATOM 375 CB ASN A 24 -2.374 -8.706 10.530 1.00 0.00 C ATOM 376 CG ASN A 24 -2.359 -10.222 10.507 1.00 0.00 C ATOM 377 OD1 ASN A 24 -3.077 -10.873 11.266 1.00 0.00 O ATOM 378 ND2 ASN A 24 -1.537 -10.792 9.633 1.00 0.00 N ATOM 0 H ASN A 24 -4.390 -8.743 8.139 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.514 -8.753 10.355 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.553 -8.329 9.921 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.201 -8.360 11.549 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.483 -11.809 9.572 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.960 -10.213 9.023 1.00 0.00 H new ATOM 385 N ASN A 25 -4.669 -5.918 9.877 1.00 0.00 N ATOM 386 CA ASN A 25 -4.943 -4.548 10.301 1.00 0.00 C ATOM 387 C ASN A 25 -3.680 -3.693 10.239 1.00 0.00 C ATOM 388 O ASN A 25 -3.537 -2.725 10.986 1.00 0.00 O ATOM 389 CB ASN A 25 -5.519 -4.534 11.720 1.00 0.00 C ATOM 390 CG ASN A 25 -6.996 -4.194 11.741 1.00 0.00 C ATOM 391 OD1 ASN A 25 -7.499 -3.502 10.856 1.00 0.00 O ATOM 392 ND2 ASN A 25 -7.701 -4.681 12.756 1.00 0.00 N ATOM 0 H ASN A 25 -5.128 -6.189 9.007 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.678 -4.124 9.616 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.367 -5.510 12.180 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.973 -3.809 12.323 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.700 -4.486 12.823 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.244 -5.250 13.468 1.00 0.00 H new ATOM 399 N ALA A 26 -2.768 -4.054 9.341 1.00 0.00 N ATOM 400 CA ALA A 26 -1.520 -3.318 9.180 1.00 0.00 C ATOM 401 C ALA A 26 -1.107 -3.260 7.714 1.00 0.00 C ATOM 402 O ALA A 26 -0.937 -4.293 7.067 1.00 0.00 O ATOM 403 CB ALA A 26 -0.421 -3.955 10.016 1.00 0.00 C ATOM 0 H ALA A 26 -2.871 -4.852 8.714 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.679 -2.297 9.528 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.505 -3.395 9.886 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.709 -3.941 11.067 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.270 -4.986 9.695 1.00 0.00 H new ATOM 409 N CYS A 27 -0.949 -2.047 7.193 1.00 0.00 N ATOM 410 CA CYS A 27 -0.560 -1.861 5.802 1.00 0.00 C ATOM 411 C CYS A 27 0.956 -1.796 5.659 1.00 0.00 C ATOM 412 O CYS A 27 1.587 -0.817 6.057 1.00 0.00 O ATOM 413 CB CYS A 27 -1.196 -0.590 5.239 1.00 0.00 C ATOM 414 SG CYS A 27 -1.511 -0.651 3.444 1.00 0.00 S ATOM 0 H CYS A 27 -1.084 -1.180 7.713 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.918 -2.720 5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.138 -0.407 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.544 0.256 5.455 1.00 0.00 H new ATOM 419 N LYS A 28 1.532 -2.846 5.085 1.00 0.00 N ATOM 420 CA LYS A 28 2.975 -2.913 4.884 1.00 0.00 C ATOM 421 C LYS A 28 3.337 -2.546 3.448 1.00 0.00 C ATOM 422 O LYS A 28 2.824 -3.137 2.498 1.00 0.00 O ATOM 423 CB LYS A 28 3.493 -4.315 5.214 1.00 0.00 C ATOM 424 CG LYS A 28 4.789 -4.312 6.009 1.00 0.00 C ATOM 425 CD LYS A 28 5.410 -5.699 6.071 1.00 0.00 C ATOM 426 CE LYS A 28 5.206 -6.340 7.435 1.00 0.00 C ATOM 427 NZ LYS A 28 6.127 -7.491 7.651 1.00 0.00 N ATOM 0 H LYS A 28 1.022 -3.663 4.750 1.00 0.00 H new ATOM 0 HA LYS A 28 3.447 -2.195 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.731 -4.851 5.779 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.647 -4.865 4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.494 -3.617 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.596 -3.954 7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.968 -6.331 5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.476 -5.631 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.367 -5.595 8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.174 -6.679 7.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.956 -7.900 8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.956 -8.214 6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.112 -7.164 7.589 1.00 0.00 H new ATOM 441 N CYS A 29 4.222 -1.566 3.298 1.00 0.00 N ATOM 442 CA CYS A 29 4.650 -1.119 1.978 1.00 0.00 C ATOM 443 C CYS A 29 5.711 -2.051 1.402 1.00 0.00 C ATOM 444 O CYS A 29 6.315 -2.842 2.126 1.00 0.00 O ATOM 445 CB CYS A 29 5.187 0.306 2.055 1.00 0.00 C ATOM 446 SG CYS A 29 4.007 1.582 1.506 1.00 0.00 S ATOM 0 H CYS A 29 4.656 -1.067 4.074 1.00 0.00 H new ATOM 0 HA CYS A 29 3.785 -1.138 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.480 0.517 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.089 0.376 1.447 1.00 0.00 H new ATOM 451 N TYR A 30 5.933 -1.952 0.095 1.00 0.00 N ATOM 452 CA TYR A 30 6.921 -2.788 -0.578 1.00 0.00 C ATOM 453 C TYR A 30 7.670 -1.993 -1.647 1.00 0.00 C ATOM 454 O TYR A 30 7.124 -1.708 -2.712 1.00 0.00 O ATOM 455 CB TYR A 30 6.243 -4.001 -1.214 1.00 0.00 C ATOM 456 CG TYR A 30 5.481 -4.855 -0.226 1.00 0.00 C ATOM 457 CD1 TYR A 30 4.162 -4.565 0.098 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.082 -5.949 0.383 1.00 0.00 C ATOM 459 CE1 TYR A 30 3.463 -5.341 1.002 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.389 -6.730 1.288 1.00 0.00 C ATOM 461 CZ TYR A 30 4.081 -6.422 1.594 1.00 0.00 C ATOM 462 OH TYR A 30 3.387 -7.198 2.494 1.00 0.00 O ATOM 0 H TYR A 30 5.442 -1.302 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 30 7.640 -3.129 0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.558 -3.659 -1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 30 6.999 -4.614 -1.704 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.675 -3.719 -0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.107 -6.193 0.146 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.438 -5.102 1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.870 -7.578 1.753 1.00 0.00 H new ATOM 0 HH TYR A 30 3.966 -7.920 2.818 1.00 0.00 H new ATOM 472 N PRO A 31 8.936 -1.622 -1.378 1.00 0.00 N ATOM 473 CA PRO A 31 9.750 -0.857 -2.328 1.00 0.00 C ATOM 474 C PRO A 31 10.147 -1.682 -3.548 1.00 0.00 C ATOM 475 O PRO A 31 9.903 -2.888 -3.601 1.00 0.00 O ATOM 476 CB PRO A 31 10.988 -0.478 -1.514 1.00 0.00 C ATOM 477 CG PRO A 31 11.086 -1.528 -0.464 1.00 0.00 C ATOM 478 CD PRO A 31 9.672 -1.916 -0.133 1.00 0.00 C ATOM 0 HA PRO A 31 9.209 0.000 -2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.881 -0.458 -2.138 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.884 0.514 -1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.652 -2.387 -0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.604 -1.151 0.418 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.597 -2.969 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.284 -1.342 0.708 1.00 0.00 H new ATOM 486 N TYR A 32 10.759 -1.024 -4.526 1.00 0.00 N ATOM 487 CA TYR A 32 11.190 -1.694 -5.747 1.00 0.00 C ATOM 488 C TYR A 32 12.193 -2.801 -5.435 1.00 0.00 C ATOM 489 O TYR A 32 12.970 -2.639 -4.470 1.00 0.00 O ATOM 490 CB TYR A 32 11.811 -0.685 -6.715 1.00 0.00 C ATOM 491 CG TYR A 32 11.472 -0.948 -8.165 1.00 0.00 C ATOM 492 CD1 TYR A 32 12.117 -1.950 -8.878 1.00 0.00 C ATOM 493 CD2 TYR A 32 10.507 -0.193 -8.820 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.811 -2.193 -10.203 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.195 -0.430 -10.146 1.00 0.00 C ATOM 496 CZ TYR A 32 10.850 -1.431 -10.832 1.00 0.00 C ATOM 497 OH TYR A 32 10.542 -1.670 -12.152 1.00 0.00 O ATOM 498 OXT TYR A 32 12.192 -3.820 -6.157 1.00 0.00 O ATOM 0 H TYR A 32 10.968 -0.026 -4.497 1.00 0.00 H new ATOM 0 HA TYR A 32 10.314 -2.143 -6.214 1.00 0.00 H new ATOM 0 HB2 TYR A 32 11.474 0.317 -6.448 1.00 0.00 H new ATOM 0 HB3 TYR A 32 12.894 -0.699 -6.596 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.870 -2.549 -8.388 1.00 0.00 H new ATOM 0 HD2 TYR A 32 9.992 0.591 -8.285 1.00 0.00 H new ATOM 0 HE1 TYR A 32 12.322 -2.976 -10.743 1.00 0.00 H new ATOM 0 HE2 TYR A 32 9.443 0.165 -10.642 1.00 0.00 H new ATOM 0 HH TYR A 32 9.844 -1.047 -12.443 1.00 0.00 H new