USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 235 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 1 VAL N :NH3+ 153:sc= -0.189 (180deg=-0.485) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0227 (180deg=-0.248) USER MOD Single : A 7 ASN : amide:sc= 0.701 K(o=0.7,f=0) USER MOD Single : A 9 CYS SG : rot 73:sc= 0.239 USER MOD Single : A 13 LYS NZ :NH3+ -105:sc= -0.0218 (180deg=-1.77!) USER MOD Single : A 14 ASN : amide:sc= -2.63! K(o=-2.6!,f=-0.16) USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -0.123 (180deg=-1.27!) USER MOD Single : A 22 THR OG1 : rot 33:sc= 0.369 USER MOD Single : A 24 ASN : amide:sc= -0.0468 X(o=-0.047,f=-0.074) USER MOD Single : A 26 SER OG : rot -51:sc= 0.965 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.205 0.811 -0.898 1.00 12.30 N ATOM 2 CA VAL A 1 2.190 0.519 -1.903 1.00 50.54 C ATOM 3 C VAL A 1 2.433 -0.839 -2.552 1.00 2.24 C ATOM 4 O VAL A 1 2.894 -0.922 -3.691 1.00 5.32 O ATOM 5 CB VAL A 1 2.159 1.601 -3.000 1.00 33.04 C ATOM 6 CG1 VAL A 1 1.498 2.869 -2.480 1.00 63.02 C ATOM 7 CG2 VAL A 1 3.565 1.890 -3.503 1.00 11.14 C ATOM 0 H1 VAL A 1 3.314 1.841 -0.804 1.00 12.30 H new ATOM 0 H2 VAL A 1 2.914 0.409 0.016 1.00 12.30 H new ATOM 0 H3 VAL A 1 4.111 0.392 -1.188 1.00 12.30 H new ATOM 0 HA VAL A 1 1.230 0.506 -1.388 1.00 50.54 H new ATOM 0 HB VAL A 1 1.568 1.229 -3.837 1.00 33.04 H new ATOM 0 HG11 VAL A 1 1.485 3.622 -3.268 1.00 63.02 H new ATOM 0 HG12 VAL A 1 0.476 2.647 -2.173 1.00 63.02 H new ATOM 0 HG13 VAL A 1 2.059 3.248 -1.626 1.00 63.02 H new ATOM 0 HG21 VAL A 1 3.524 2.656 -4.277 1.00 11.14 H new ATOM 0 HG22 VAL A 1 4.182 2.242 -2.676 1.00 11.14 H new ATOM 0 HG23 VAL A 1 3.998 0.979 -3.917 1.00 11.14 H new ATOM 17 N LEU A 2 2.120 -1.902 -1.819 1.00 50.14 N ATOM 18 CA LEU A 2 2.304 -3.259 -2.323 1.00 13.30 C ATOM 19 C LEU A 2 1.429 -3.509 -3.547 1.00 14.50 C ATOM 20 O LEU A 2 1.859 -4.143 -4.510 1.00 14.23 O ATOM 21 CB LEU A 2 1.975 -4.278 -1.231 1.00 24.14 C ATOM 22 CG LEU A 2 2.939 -5.459 -1.103 1.00 12.43 C ATOM 23 CD1 LEU A 2 3.018 -6.227 -2.413 1.00 21.14 C ATOM 24 CD2 LEU A 2 4.319 -4.977 -0.680 1.00 61.11 C ATOM 0 H LEU A 2 1.738 -1.851 -0.875 1.00 50.14 H new ATOM 0 HA LEU A 2 3.348 -3.373 -2.616 1.00 13.30 H new ATOM 0 HB2 LEU A 2 1.941 -3.757 -0.274 1.00 24.14 H new ATOM 0 HB3 LEU A 2 0.975 -4.670 -1.417 1.00 24.14 H new ATOM 0 HG LEU A 2 2.560 -6.132 -0.334 1.00 12.43 H new ATOM 0 HD11 LEU A 2 3.708 -7.063 -2.303 1.00 21.14 H new ATOM 0 HD12 LEU A 2 2.029 -6.604 -2.674 1.00 21.14 H new ATOM 0 HD13 LEU A 2 3.373 -5.565 -3.202 1.00 21.14 H new ATOM 0 HD21 LEU A 2 4.992 -5.830 -0.594 1.00 61.11 H new ATOM 0 HD22 LEU A 2 4.707 -4.283 -1.426 1.00 61.11 H new ATOM 0 HD23 LEU A 2 4.248 -4.472 0.283 1.00 61.11 H new ATOM 36 N GLU A 3 0.200 -3.003 -3.503 1.00 33.33 N ATOM 37 CA GLU A 3 -0.735 -3.171 -4.609 1.00 62.15 C ATOM 38 C GLU A 3 -0.157 -2.599 -5.901 1.00 11.22 C ATOM 39 O GLU A 3 -0.565 -2.978 -6.999 1.00 21.12 O ATOM 40 CB GLU A 3 -2.067 -2.491 -4.289 1.00 13.15 C ATOM 41 CG GLU A 3 -3.157 -3.459 -3.861 1.00 35.20 C ATOM 42 CD GLU A 3 -4.327 -2.763 -3.193 1.00 11.13 C ATOM 43 OE1 GLU A 3 -4.971 -1.920 -3.851 1.00 53.01 O ATOM 44 OE2 GLU A 3 -4.598 -3.062 -2.011 1.00 1.33 O ATOM 0 H GLU A 3 -0.171 -2.474 -2.714 1.00 33.33 H new ATOM 0 HA GLU A 3 -0.905 -4.239 -4.748 1.00 62.15 H new ATOM 0 HB2 GLU A 3 -1.911 -1.759 -3.496 1.00 13.15 H new ATOM 0 HB3 GLU A 3 -2.405 -1.942 -5.168 1.00 13.15 H new ATOM 0 HG2 GLU A 3 -3.515 -4.006 -4.733 1.00 35.20 H new ATOM 0 HG3 GLU A 3 -2.736 -4.194 -3.174 1.00 35.20 H new ATOM 51 N LYS A 4 0.795 -1.683 -5.761 1.00 11.50 N ATOM 52 CA LYS A 4 1.431 -1.057 -6.914 1.00 55.24 C ATOM 53 C LYS A 4 2.600 -1.899 -7.414 1.00 41.42 C ATOM 54 O LYS A 4 2.850 -1.979 -8.617 1.00 13.20 O ATOM 55 CB LYS A 4 1.917 0.349 -6.554 1.00 63.32 C ATOM 56 CG LYS A 4 0.811 1.389 -6.533 1.00 34.21 C ATOM 57 CD LYS A 4 0.235 1.619 -7.920 1.00 42.42 C ATOM 58 CE LYS A 4 -0.810 2.724 -7.913 1.00 54.14 C ATOM 59 NZ LYS A 4 -0.223 4.041 -7.542 1.00 51.21 N ATOM 0 H LYS A 4 1.143 -1.357 -4.859 1.00 11.50 H new ATOM 0 HA LYS A 4 0.691 -0.985 -7.711 1.00 55.24 H new ATOM 0 HB2 LYS A 4 2.395 0.319 -5.575 1.00 63.32 H new ATOM 0 HB3 LYS A 4 2.679 0.656 -7.271 1.00 63.32 H new ATOM 0 HG2 LYS A 4 0.019 1.065 -5.858 1.00 34.21 H new ATOM 0 HG3 LYS A 4 1.201 2.328 -6.140 1.00 34.21 H new ATOM 0 HD2 LYS A 4 1.038 1.880 -8.610 1.00 42.42 H new ATOM 0 HD3 LYS A 4 -0.213 0.695 -8.287 1.00 42.42 H new ATOM 0 HE2 LYS A 4 -1.269 2.796 -8.899 1.00 54.14 H new ATOM 0 HE3 LYS A 4 -1.603 2.469 -7.210 1.00 54.14 H new ATOM 0 HZ1 LYS A 4 -0.889 4.800 -7.790 1.00 51.21 H new ATOM 0 HZ2 LYS A 4 -0.039 4.063 -6.519 1.00 51.21 H new ATOM 0 HZ3 LYS A 4 0.669 4.181 -8.058 1.00 51.21 H new ATOM 73 N TRP A 5 3.312 -2.525 -6.484 1.00 51.04 N ATOM 74 CA TRP A 5 4.455 -3.362 -6.832 1.00 35.42 C ATOM 75 C TRP A 5 3.996 -4.709 -7.380 1.00 52.04 C ATOM 76 O TRP A 5 4.666 -5.308 -8.221 1.00 65.02 O ATOM 77 CB TRP A 5 5.349 -3.574 -5.609 1.00 53.30 C ATOM 78 CG TRP A 5 5.636 -2.309 -4.858 1.00 23.13 C ATOM 79 CD1 TRP A 5 5.546 -2.119 -3.508 1.00 51.24 C ATOM 80 CD2 TRP A 5 6.059 -1.059 -5.414 1.00 33.22 C ATOM 81 NE1 TRP A 5 5.887 -0.826 -3.192 1.00 53.32 N ATOM 82 CE2 TRP A 5 6.206 -0.156 -4.343 1.00 42.42 C ATOM 83 CE3 TRP A 5 6.329 -0.616 -6.711 1.00 52.12 C ATOM 84 CZ2 TRP A 5 6.610 1.163 -4.533 1.00 42.21 C ATOM 85 CZ3 TRP A 5 6.729 0.693 -6.898 1.00 3.31 C ATOM 86 CH2 TRP A 5 6.868 1.570 -5.814 1.00 12.31 C ATOM 0 H TRP A 5 3.119 -2.469 -5.484 1.00 51.04 H new ATOM 0 HA TRP A 5 5.026 -2.850 -7.607 1.00 35.42 H new ATOM 0 HB2 TRP A 5 4.871 -4.287 -4.937 1.00 53.30 H new ATOM 0 HB3 TRP A 5 6.291 -4.020 -5.929 1.00 53.30 H new ATOM 0 HD1 TRP A 5 5.250 -2.874 -2.794 1.00 51.24 H new ATOM 0 HE1 TRP A 5 5.900 -0.429 -2.252 1.00 53.32 H new ATOM 0 HE3 TRP A 5 6.227 -1.285 -7.553 1.00 52.12 H new ATOM 0 HZ2 TRP A 5 6.716 1.841 -3.699 1.00 42.21 H new ATOM 0 HZ3 TRP A 5 6.938 1.046 -7.897 1.00 3.31 H new ATOM 0 HH2 TRP A 5 7.185 2.587 -5.993 1.00 12.31 H new ATOM 97 N ARG A 6 2.850 -5.179 -6.900 1.00 34.43 N ATOM 98 CA ARG A 6 2.302 -6.456 -7.342 1.00 63.30 C ATOM 99 C ARG A 6 1.678 -6.329 -8.728 1.00 75.12 C ATOM 100 O ARG A 6 1.551 -7.313 -9.455 1.00 61.34 O ATOM 101 CB ARG A 6 1.258 -6.961 -6.344 1.00 51.25 C ATOM 102 CG ARG A 6 1.340 -8.455 -6.081 1.00 35.50 C ATOM 103 CD ARG A 6 0.731 -8.818 -4.735 1.00 45.20 C ATOM 104 NE ARG A 6 -0.618 -8.280 -4.581 1.00 44.02 N ATOM 105 CZ ARG A 6 -1.675 -8.750 -5.234 1.00 1.31 C ATOM 106 NH1 ARG A 6 -1.540 -9.762 -6.080 1.00 10.41 N ATOM 107 NH2 ARG A 6 -2.870 -8.207 -5.041 1.00 33.45 N ATOM 0 H ARG A 6 2.282 -4.695 -6.205 1.00 34.43 H new ATOM 0 HA ARG A 6 3.120 -7.175 -7.395 1.00 63.30 H new ATOM 0 HB2 ARG A 6 1.381 -6.427 -5.401 1.00 51.25 H new ATOM 0 HB3 ARG A 6 0.263 -6.721 -6.719 1.00 51.25 H new ATOM 0 HG2 ARG A 6 0.821 -8.994 -6.874 1.00 35.50 H new ATOM 0 HG3 ARG A 6 2.382 -8.774 -6.108 1.00 35.50 H new ATOM 0 HD2 ARG A 6 0.703 -9.903 -4.631 1.00 45.20 H new ATOM 0 HD3 ARG A 6 1.366 -8.437 -3.935 1.00 45.20 H new ATOM 0 HE ARG A 6 -0.756 -7.501 -3.937 1.00 44.02 H new ATOM 0 HH11 ARG A 6 -0.623 -10.182 -6.231 1.00 10.41 H new ATOM 0 HH12 ARG A 6 -2.353 -10.121 -6.580 1.00 10.41 H new ATOM 0 HH21 ARG A 6 -2.977 -7.428 -4.391 1.00 33.45 H new ATOM 0 HH22 ARG A 6 -3.681 -8.568 -5.543 1.00 33.45 H new ATOM 121 N ASN A 7 1.288 -5.110 -9.087 1.00 2.14 N ATOM 122 CA ASN A 7 0.676 -4.854 -10.385 1.00 74.01 C ATOM 123 C ASN A 7 1.728 -4.453 -11.414 1.00 25.41 C ATOM 124 O ASN A 7 1.538 -4.636 -12.617 1.00 71.22 O ATOM 125 CB ASN A 7 -0.381 -3.754 -10.266 1.00 34.23 C ATOM 126 CG ASN A 7 -1.771 -4.312 -10.024 1.00 0.30 C ATOM 127 OD1 ASN A 7 -2.544 -4.509 -10.961 1.00 54.02 O ATOM 128 ND2 ASN A 7 -2.094 -4.568 -8.762 1.00 0.04 N ATOM 0 H ASN A 7 1.385 -4.284 -8.497 1.00 2.14 H new ATOM 0 HA ASN A 7 0.198 -5.774 -10.720 1.00 74.01 H new ATOM 0 HB2 ASN A 7 -0.114 -3.084 -9.449 1.00 34.23 H new ATOM 0 HB3 ASN A 7 -0.385 -3.158 -11.178 1.00 34.23 H new ATOM 0 HD21 ASN A 7 -3.015 -4.944 -8.538 1.00 0.04 H new ATOM 0 HD22 ASN A 7 -1.421 -4.389 -8.017 1.00 0.04 H new ATOM 135 N LEU A 8 2.840 -3.907 -10.933 1.00 14.00 N ATOM 136 CA LEU A 8 3.924 -3.481 -11.810 1.00 43.43 C ATOM 137 C LEU A 8 4.611 -4.683 -12.451 1.00 51.41 C ATOM 138 O LEU A 8 5.027 -4.628 -13.609 1.00 11.00 O ATOM 139 CB LEU A 8 4.945 -2.654 -11.027 1.00 2.41 C ATOM 140 CG LEU A 8 4.708 -1.143 -11.002 1.00 63.21 C ATOM 141 CD1 LEU A 8 5.744 -0.455 -10.127 1.00 45.45 C ATOM 142 CD2 LEU A 8 4.737 -0.576 -12.414 1.00 3.43 C ATOM 0 H LEU A 8 3.014 -3.749 -9.940 1.00 14.00 H new ATOM 0 HA LEU A 8 3.497 -2.865 -12.601 1.00 43.43 H new ATOM 0 HB2 LEU A 8 4.964 -3.016 -9.999 1.00 2.41 H new ATOM 0 HB3 LEU A 8 5.933 -2.840 -11.448 1.00 2.41 H new ATOM 0 HG LEU A 8 3.722 -0.955 -10.577 1.00 63.21 H new ATOM 0 HD11 LEU A 8 5.560 0.619 -10.121 1.00 45.45 H new ATOM 0 HD12 LEU A 8 5.675 -0.841 -9.110 1.00 45.45 H new ATOM 0 HD13 LEU A 8 6.741 -0.650 -10.522 1.00 45.45 H new ATOM 0 HD21 LEU A 8 4.567 0.500 -12.378 1.00 3.43 H new ATOM 0 HD22 LEU A 8 5.709 -0.774 -12.866 1.00 3.43 H new ATOM 0 HD23 LEU A 8 3.956 -1.047 -13.011 1.00 3.43 H new ATOM 154 N CYS A 9 4.724 -5.767 -11.692 1.00 11.31 N ATOM 155 CA CYS A 9 5.359 -6.983 -12.186 1.00 73.51 C ATOM 156 C CYS A 9 4.671 -7.479 -13.454 1.00 43.23 C ATOM 157 O CYS A 9 5.273 -8.182 -14.265 1.00 2.41 O ATOM 158 CB CYS A 9 5.324 -8.073 -11.114 1.00 20.33 C ATOM 159 SG CYS A 9 6.440 -7.776 -9.723 1.00 0.14 S ATOM 0 H CYS A 9 4.384 -5.829 -10.732 1.00 11.31 H new ATOM 0 HA CYS A 9 6.397 -6.750 -12.424 1.00 73.51 H new ATOM 0 HB2 CYS A 9 4.306 -8.163 -10.736 1.00 20.33 H new ATOM 0 HB3 CYS A 9 5.579 -9.028 -11.573 1.00 20.33 H new ATOM 0 HG CYS A 9 5.967 -6.816 -8.985 1.00 0.14 H new ATOM 165 N GLY A 10 3.405 -7.108 -13.618 1.00 71.04 N ATOM 166 CA GLY A 10 2.656 -7.525 -14.789 1.00 73.21 C ATOM 167 C GLY A 10 3.193 -6.916 -16.069 1.00 21.21 C ATOM 168 O GLY A 10 2.820 -7.330 -17.167 1.00 15.53 O ATOM 0 H GLY A 10 2.885 -6.526 -12.961 1.00 71.04 H new ATOM 0 HA2 GLY A 10 2.686 -8.612 -14.867 1.00 73.21 H new ATOM 0 HA3 GLY A 10 1.610 -7.243 -14.667 1.00 73.21 H new ATOM 172 N VAL A 11 4.072 -5.929 -15.929 1.00 1.20 N ATOM 173 CA VAL A 11 4.662 -5.261 -17.083 1.00 53.21 C ATOM 174 C VAL A 11 6.183 -5.354 -17.054 1.00 1.20 C ATOM 175 O VAL A 11 6.826 -5.512 -18.092 1.00 2.33 O ATOM 176 CB VAL A 11 4.250 -3.778 -17.144 1.00 50.11 C ATOM 177 CG1 VAL A 11 5.005 -3.059 -18.251 1.00 44.05 C ATOM 178 CG2 VAL A 11 2.747 -3.650 -17.343 1.00 23.31 C ATOM 0 H VAL A 11 4.391 -5.574 -15.028 1.00 1.20 H new ATOM 0 HA VAL A 11 4.287 -5.771 -17.970 1.00 53.21 H new ATOM 0 HB VAL A 11 4.509 -3.308 -16.195 1.00 50.11 H new ATOM 0 HG11 VAL A 11 4.701 -2.013 -18.279 1.00 44.05 H new ATOM 0 HG12 VAL A 11 6.076 -3.120 -18.060 1.00 44.05 H new ATOM 0 HG13 VAL A 11 4.780 -3.528 -19.209 1.00 44.05 H new ATOM 0 HG21 VAL A 11 2.474 -2.596 -17.384 1.00 23.31 H new ATOM 0 HG22 VAL A 11 2.461 -4.135 -18.276 1.00 23.31 H new ATOM 0 HG23 VAL A 11 2.228 -4.127 -16.512 1.00 23.31 H new ATOM 188 N VAL A 12 6.754 -5.255 -15.857 1.00 72.25 N ATOM 189 CA VAL A 12 8.200 -5.330 -15.692 1.00 4.20 C ATOM 190 C VAL A 12 8.715 -6.735 -15.984 1.00 43.21 C ATOM 191 O VAL A 12 9.912 -6.940 -16.189 1.00 52.34 O ATOM 192 CB VAL A 12 8.624 -4.926 -14.267 1.00 51.54 C ATOM 193 CG1 VAL A 12 10.139 -4.832 -14.167 1.00 12.12 C ATOM 194 CG2 VAL A 12 7.973 -3.609 -13.872 1.00 12.12 C ATOM 0 H VAL A 12 6.237 -5.123 -14.988 1.00 72.25 H new ATOM 0 HA VAL A 12 8.636 -4.631 -16.405 1.00 4.20 H new ATOM 0 HB VAL A 12 8.285 -5.696 -13.573 1.00 51.54 H new ATOM 0 HG11 VAL A 12 10.420 -4.546 -13.153 1.00 12.12 H new ATOM 0 HG12 VAL A 12 10.580 -5.800 -14.406 1.00 12.12 H new ATOM 0 HG13 VAL A 12 10.504 -4.083 -14.870 1.00 12.12 H new ATOM 0 HG21 VAL A 12 8.283 -3.338 -12.863 1.00 12.12 H new ATOM 0 HG22 VAL A 12 8.280 -2.828 -14.568 1.00 12.12 H new ATOM 0 HG23 VAL A 12 6.889 -3.716 -13.902 1.00 12.12 H new ATOM 204 N LYS A 13 7.804 -7.701 -16.002 1.00 34.13 N ATOM 205 CA LYS A 13 8.163 -9.088 -16.270 1.00 64.44 C ATOM 206 C LYS A 13 7.266 -9.684 -17.351 1.00 44.50 C ATOM 207 O LYS A 13 6.900 -10.856 -17.290 1.00 32.22 O ATOM 208 CB LYS A 13 8.059 -9.921 -14.991 1.00 3.13 C ATOM 209 CG LYS A 13 9.216 -9.706 -14.030 1.00 31.33 C ATOM 210 CD LYS A 13 8.868 -8.687 -12.957 1.00 62.54 C ATOM 211 CE LYS A 13 10.059 -8.398 -12.057 1.00 2.51 C ATOM 212 NZ LYS A 13 10.108 -6.967 -11.645 1.00 61.21 N ATOM 0 H LYS A 13 6.810 -7.549 -15.834 1.00 34.13 H new ATOM 0 HA LYS A 13 9.193 -9.107 -16.626 1.00 64.44 H new ATOM 0 HB2 LYS A 13 7.126 -9.677 -14.483 1.00 3.13 H new ATOM 0 HB3 LYS A 13 8.010 -10.977 -15.258 1.00 3.13 H new ATOM 0 HG2 LYS A 13 9.481 -10.653 -13.561 1.00 31.33 H new ATOM 0 HG3 LYS A 13 10.092 -9.368 -14.584 1.00 31.33 H new ATOM 0 HD2 LYS A 13 8.533 -7.762 -13.427 1.00 62.54 H new ATOM 0 HD3 LYS A 13 8.038 -9.059 -12.356 1.00 62.54 H new ATOM 0 HE2 LYS A 13 10.006 -9.030 -11.170 1.00 2.51 H new ATOM 0 HE3 LYS A 13 10.980 -8.658 -12.579 1.00 2.51 H new ATOM 0 HZ1 LYS A 13 10.856 -6.478 -12.176 1.00 61.21 H new ATOM 0 HZ2 LYS A 13 9.192 -6.517 -11.844 1.00 61.21 H new ATOM 0 HZ3 LYS A 13 10.310 -6.906 -10.627 1.00 61.21 H new ATOM 226 N ASN A 14 6.918 -8.867 -18.340 1.00 72.23 N ATOM 227 CA ASN A 14 6.064 -9.314 -19.435 1.00 63.23 C ATOM 228 C ASN A 14 6.788 -9.194 -20.773 1.00 21.41 C ATOM 229 O ASN A 14 6.416 -8.404 -21.640 1.00 12.40 O ATOM 230 CB ASN A 14 4.771 -8.497 -19.467 1.00 61.15 C ATOM 231 CG ASN A 14 3.691 -9.158 -20.302 1.00 13.40 C ATOM 232 OD1 ASN A 14 2.830 -9.864 -19.777 1.00 23.52 O ATOM 233 ND2 ASN A 14 3.731 -8.930 -21.610 1.00 1.34 N ATOM 0 H ASN A 14 7.214 -7.893 -18.406 1.00 72.23 H new ATOM 0 HA ASN A 14 5.819 -10.363 -19.267 1.00 63.23 H new ATOM 0 HB2 ASN A 14 4.406 -8.359 -18.449 1.00 61.15 H new ATOM 0 HB3 ASN A 14 4.981 -7.505 -19.868 1.00 61.15 H new ATOM 0 HD21 ASN A 14 3.030 -9.347 -22.222 1.00 1.34 H new ATOM 0 HD22 ASN A 14 4.463 -8.338 -22.002 1.00 1.34 H new ATOM 240 N PRO A 15 7.848 -9.998 -20.946 1.00 72.24 N ATOM 241 CA PRO A 15 8.646 -10.002 -22.176 1.00 73.21 C ATOM 242 C PRO A 15 7.884 -10.589 -23.360 1.00 14.44 C ATOM 243 O PRO A 15 8.360 -10.560 -24.494 1.00 45.13 O ATOM 244 CB PRO A 15 9.843 -10.887 -21.820 1.00 13.05 C ATOM 245 CG PRO A 15 9.345 -11.778 -20.735 1.00 21.44 C ATOM 246 CD PRO A 15 8.348 -10.966 -19.955 1.00 44.43 C ATOM 0 HA PRO A 15 8.921 -8.994 -22.486 1.00 73.21 H new ATOM 0 HB2 PRO A 15 10.180 -11.463 -22.682 1.00 13.05 H new ATOM 0 HB3 PRO A 15 10.691 -10.290 -21.484 1.00 13.05 H new ATOM 0 HG2 PRO A 15 8.881 -12.673 -21.148 1.00 21.44 H new ATOM 0 HG3 PRO A 15 10.164 -12.109 -20.096 1.00 21.44 H new ATOM 0 HD2 PRO A 15 7.545 -11.588 -19.559 1.00 44.43 H new ATOM 0 HD3 PRO A 15 8.813 -10.467 -19.105 1.00 44.43 H new ATOM 254 N LYS A 16 6.697 -11.120 -23.088 1.00 75.22 N ATOM 255 CA LYS A 16 5.866 -11.712 -24.130 1.00 64.24 C ATOM 256 C LYS A 16 5.251 -10.633 -25.015 1.00 1.50 C ATOM 257 O LYS A 16 5.202 -10.772 -26.237 1.00 41.22 O ATOM 258 CB LYS A 16 4.761 -12.567 -23.507 1.00 13.35 C ATOM 259 CG LYS A 16 3.861 -11.797 -22.555 1.00 23.22 C ATOM 260 CD LYS A 16 2.864 -12.714 -21.866 1.00 2.31 C ATOM 261 CE LYS A 16 3.480 -13.397 -20.655 1.00 30.14 C ATOM 262 NZ LYS A 16 4.090 -14.709 -21.008 1.00 53.10 N ATOM 0 H LYS A 16 6.288 -11.153 -22.154 1.00 75.22 H new ATOM 0 HA LYS A 16 6.501 -12.346 -24.749 1.00 64.24 H new ATOM 0 HB2 LYS A 16 4.152 -12.995 -24.303 1.00 13.35 H new ATOM 0 HB3 LYS A 16 5.216 -13.400 -22.970 1.00 13.35 H new ATOM 0 HG2 LYS A 16 4.470 -11.292 -21.806 1.00 23.22 H new ATOM 0 HG3 LYS A 16 3.325 -11.023 -23.105 1.00 23.22 H new ATOM 0 HD2 LYS A 16 1.992 -12.138 -21.556 1.00 2.31 H new ATOM 0 HD3 LYS A 16 2.514 -13.468 -22.571 1.00 2.31 H new ATOM 0 HE2 LYS A 16 4.240 -12.748 -20.220 1.00 30.14 H new ATOM 0 HE3 LYS A 16 2.714 -13.546 -19.894 1.00 30.14 H new ATOM 0 HZ1 LYS A 16 3.931 -15.385 -20.234 1.00 53.10 H new ATOM 0 HZ2 LYS A 16 3.653 -15.072 -21.879 1.00 53.10 H new ATOM 0 HZ3 LYS A 16 5.112 -14.588 -21.158 1.00 53.10 H new ATOM 276 N ARG A 17 4.784 -9.557 -24.390 1.00 4.22 N ATOM 277 CA ARG A 17 4.173 -8.454 -25.121 1.00 12.53 C ATOM 278 C ARG A 17 4.955 -7.161 -24.909 1.00 5.22 C ATOM 279 O ARG A 17 4.738 -6.170 -25.607 1.00 32.31 O ATOM 280 CB ARG A 17 2.721 -8.262 -24.677 1.00 4.01 C ATOM 281 CG ARG A 17 1.843 -7.610 -25.732 1.00 71.01 C ATOM 282 CD ARG A 17 1.535 -8.569 -26.871 1.00 62.41 C ATOM 283 NE ARG A 17 0.915 -7.891 -28.006 1.00 0.21 N ATOM 284 CZ ARG A 17 0.513 -8.517 -29.107 1.00 5.35 C ATOM 285 NH1 ARG A 17 0.666 -9.829 -29.220 1.00 51.21 N ATOM 286 NH2 ARG A 17 -0.042 -7.830 -30.097 1.00 14.25 N ATOM 0 H ARG A 17 4.817 -9.426 -23.379 1.00 4.22 H new ATOM 0 HA ARG A 17 4.192 -8.700 -26.183 1.00 12.53 H new ATOM 0 HB2 ARG A 17 2.299 -9.232 -24.414 1.00 4.01 H new ATOM 0 HB3 ARG A 17 2.704 -7.652 -23.774 1.00 4.01 H new ATOM 0 HG2 ARG A 17 0.912 -7.275 -25.275 1.00 71.01 H new ATOM 0 HG3 ARG A 17 2.342 -6.724 -26.125 1.00 71.01 H new ATOM 0 HD2 ARG A 17 2.456 -9.052 -27.197 1.00 62.41 H new ATOM 0 HD3 ARG A 17 0.872 -9.356 -26.513 1.00 62.41 H new ATOM 0 HE ARG A 17 0.783 -6.881 -27.951 1.00 0.21 H new ATOM 0 HH11 ARG A 17 1.093 -10.360 -28.461 1.00 51.21 H new ATOM 0 HH12 ARG A 17 0.357 -10.308 -30.066 1.00 51.21 H new ATOM 0 HH21 ARG A 17 -0.160 -6.820 -30.013 1.00 14.25 H new ATOM 0 HH22 ARG A 17 -0.350 -8.311 -30.942 1.00 14.25 H new ATOM 300 N ARG A 18 5.866 -7.178 -23.941 1.00 61.41 N ATOM 301 CA ARG A 18 6.680 -6.008 -23.636 1.00 54.42 C ATOM 302 C ARG A 18 8.142 -6.397 -23.442 1.00 61.32 C ATOM 303 O ARG A 18 8.549 -6.800 -22.352 1.00 50.22 O ATOM 304 CB ARG A 18 6.156 -5.309 -22.380 1.00 31.42 C ATOM 305 CG ARG A 18 5.063 -4.291 -22.660 1.00 33.22 C ATOM 306 CD ARG A 18 4.521 -3.688 -21.374 1.00 14.15 C ATOM 307 NE ARG A 18 3.835 -4.680 -20.550 1.00 24.42 N ATOM 308 CZ ARG A 18 2.590 -5.086 -20.771 1.00 51.32 C ATOM 309 NH1 ARG A 18 1.897 -4.586 -21.785 1.00 61.54 N ATOM 310 NH2 ARG A 18 2.035 -5.993 -19.977 1.00 41.43 N ATOM 0 H ARG A 18 6.059 -7.990 -23.354 1.00 61.41 H new ATOM 0 HA ARG A 18 6.614 -5.322 -24.480 1.00 54.42 H new ATOM 0 HB2 ARG A 18 5.773 -6.060 -21.690 1.00 31.42 H new ATOM 0 HB3 ARG A 18 6.986 -4.810 -21.879 1.00 31.42 H new ATOM 0 HG2 ARG A 18 5.457 -3.499 -23.297 1.00 33.22 H new ATOM 0 HG3 ARG A 18 4.252 -4.768 -23.210 1.00 33.22 H new ATOM 0 HD2 ARG A 18 5.341 -3.250 -20.806 1.00 14.15 H new ATOM 0 HD3 ARG A 18 3.832 -2.879 -21.616 1.00 14.15 H new ATOM 0 HE ARG A 18 4.340 -5.083 -19.761 1.00 24.42 H new ATOM 0 HH11 ARG A 18 2.320 -3.888 -22.397 1.00 61.54 H new ATOM 0 HH12 ARG A 18 0.941 -4.899 -21.953 1.00 61.54 H new ATOM 0 HH21 ARG A 18 2.565 -6.379 -19.196 1.00 41.43 H new ATOM 0 HH22 ARG A 18 1.079 -6.304 -20.148 1.00 41.43 H new ATOM 324 N PHE A 19 8.928 -6.276 -24.507 1.00 52.52 N ATOM 325 CA PHE A 19 10.345 -6.616 -24.455 1.00 34.42 C ATOM 326 C PHE A 19 11.016 -5.968 -23.248 1.00 12.15 C ATOM 327 O PHE A 19 10.769 -4.802 -22.938 1.00 72.24 O ATOM 328 CB PHE A 19 11.045 -6.173 -25.741 1.00 23.40 C ATOM 329 CG PHE A 19 10.900 -7.153 -26.871 1.00 0.35 C ATOM 330 CD1 PHE A 19 11.690 -8.290 -26.925 1.00 34.02 C ATOM 331 CD2 PHE A 19 9.974 -6.936 -27.878 1.00 35.33 C ATOM 332 CE1 PHE A 19 11.558 -9.192 -27.963 1.00 64.34 C ATOM 333 CE2 PHE A 19 9.837 -7.835 -28.919 1.00 25.42 C ATOM 334 CZ PHE A 19 10.630 -8.965 -28.961 1.00 24.30 C ATOM 0 H PHE A 19 8.607 -5.945 -25.417 1.00 52.52 H new ATOM 0 HA PHE A 19 10.430 -7.698 -24.358 1.00 34.42 H new ATOM 0 HB2 PHE A 19 10.641 -5.210 -26.052 1.00 23.40 H new ATOM 0 HB3 PHE A 19 12.105 -6.022 -25.535 1.00 23.40 H new ATOM 0 HD1 PHE A 19 12.417 -8.473 -26.147 1.00 34.02 H new ATOM 0 HD2 PHE A 19 9.352 -6.054 -27.849 1.00 35.33 H new ATOM 0 HE1 PHE A 19 12.180 -10.074 -27.994 1.00 64.34 H new ATOM 0 HE2 PHE A 19 9.111 -7.654 -29.698 1.00 25.42 H new ATOM 0 HZ PHE A 19 10.525 -9.670 -29.772 1.00 24.30 H new ATOM 344 N ARG A 20 11.865 -6.732 -22.569 1.00 22.30 N ATOM 345 CA ARG A 20 12.571 -6.234 -21.395 1.00 11.04 C ATOM 346 C ARG A 20 13.263 -4.908 -21.698 1.00 63.42 C ATOM 347 O ARG A 20 13.433 -4.537 -22.859 1.00 42.45 O ATOM 348 CB ARG A 20 13.599 -7.261 -20.917 1.00 61.11 C ATOM 349 CG ARG A 20 14.420 -7.869 -22.042 1.00 61.53 C ATOM 350 CD ARG A 20 13.942 -9.272 -22.385 1.00 40.32 C ATOM 351 NE ARG A 20 14.317 -9.662 -23.742 1.00 2.52 N ATOM 352 CZ ARG A 20 15.533 -10.078 -24.077 1.00 43.21 C ATOM 353 NH1 ARG A 20 16.486 -10.158 -23.159 1.00 65.50 N ATOM 354 NH2 ARG A 20 15.798 -10.415 -25.333 1.00 33.01 N ATOM 0 H ARG A 20 12.081 -7.699 -22.812 1.00 22.30 H new ATOM 0 HA ARG A 20 11.838 -6.069 -20.605 1.00 11.04 H new ATOM 0 HB2 ARG A 20 14.272 -6.784 -20.204 1.00 61.11 H new ATOM 0 HB3 ARG A 20 13.082 -8.059 -20.383 1.00 61.11 H new ATOM 0 HG2 ARG A 20 14.354 -7.235 -22.926 1.00 61.53 H new ATOM 0 HG3 ARG A 20 15.470 -7.902 -21.751 1.00 61.53 H new ATOM 0 HD2 ARG A 20 14.364 -9.982 -21.674 1.00 40.32 H new ATOM 0 HD3 ARG A 20 12.858 -9.321 -22.280 1.00 40.32 H new ATOM 0 HE ARG A 20 13.606 -9.612 -24.472 1.00 2.52 H new ATOM 0 HH11 ARG A 20 16.286 -9.900 -22.193 1.00 65.50 H new ATOM 0 HH12 ARG A 20 17.419 -10.478 -23.419 1.00 65.50 H new ATOM 0 HH21 ARG A 20 15.067 -10.355 -26.042 1.00 33.01 H new ATOM 0 HH22 ARG A 20 16.732 -10.734 -25.589 1.00 33.01 H new ATOM 368 N PHE A 21 13.660 -4.200 -20.647 1.00 2.35 N ATOM 369 CA PHE A 21 14.333 -2.915 -20.800 1.00 53.12 C ATOM 370 C PHE A 21 15.848 -3.088 -20.775 1.00 65.04 C ATOM 371 O PHE A 21 16.520 -2.935 -21.796 1.00 51.14 O ATOM 372 CB PHE A 21 13.900 -1.953 -19.692 1.00 13.10 C ATOM 373 CG PHE A 21 12.423 -1.978 -19.420 1.00 32.14 C ATOM 374 CD1 PHE A 21 11.514 -2.054 -20.463 1.00 12.45 C ATOM 375 CD2 PHE A 21 11.944 -1.927 -18.121 1.00 14.35 C ATOM 376 CE1 PHE A 21 10.154 -2.076 -20.214 1.00 63.05 C ATOM 377 CE2 PHE A 21 10.585 -1.949 -17.866 1.00 61.34 C ATOM 378 CZ PHE A 21 9.689 -2.025 -18.915 1.00 24.12 C ATOM 0 H PHE A 21 13.528 -4.494 -19.679 1.00 2.35 H new ATOM 0 HA PHE A 21 14.049 -2.497 -21.766 1.00 53.12 H new ATOM 0 HB2 PHE A 21 14.434 -2.203 -18.775 1.00 13.10 H new ATOM 0 HB3 PHE A 21 14.194 -0.940 -19.966 1.00 13.10 H new ATOM 0 HD1 PHE A 21 11.871 -2.097 -21.481 1.00 12.45 H new ATOM 0 HD2 PHE A 21 12.640 -1.869 -17.298 1.00 14.35 H new ATOM 0 HE1 PHE A 21 9.455 -2.133 -21.036 1.00 63.05 H new ATOM 0 HE2 PHE A 21 10.225 -1.907 -16.849 1.00 61.34 H new ATOM 0 HZ PHE A 21 8.627 -2.044 -18.719 1.00 24.12 H new ATOM 388 N THR A 22 16.383 -3.408 -19.601 1.00 15.04 N ATOM 389 CA THR A 22 17.818 -3.600 -19.441 1.00 23.33 C ATOM 390 C THR A 22 18.602 -2.503 -20.150 1.00 45.45 C ATOM 391 O THR A 22 19.676 -2.750 -20.700 1.00 13.42 O ATOM 392 CB THR A 22 18.266 -4.970 -19.986 1.00 12.31 C ATOM 393 OG1 THR A 22 17.650 -5.217 -21.255 1.00 11.13 O ATOM 394 CG2 THR A 22 17.903 -6.083 -19.015 1.00 23.40 C ATOM 0 H THR A 22 15.843 -3.540 -18.746 1.00 15.04 H new ATOM 0 HA THR A 22 18.025 -3.557 -18.372 1.00 23.33 H new ATOM 0 HB THR A 22 19.349 -4.953 -20.106 1.00 12.31 H new ATOM 0 HG1 THR A 22 17.542 -4.370 -21.736 1.00 11.13 H new ATOM 0 HG21 THR A 22 18.229 -7.041 -19.421 1.00 23.40 H new ATOM 0 HG22 THR A 22 18.396 -5.907 -18.059 1.00 23.40 H new ATOM 0 HG23 THR A 22 16.823 -6.100 -18.868 1.00 23.40 H new ATOM 402 N ALA A 23 18.060 -1.289 -20.135 1.00 21.54 N ATOM 403 CA ALA A 23 18.711 -0.153 -20.775 1.00 21.23 C ATOM 404 C ALA A 23 20.191 -0.094 -20.414 1.00 4.22 C ATOM 405 O ALA A 23 21.031 0.239 -21.250 1.00 33.25 O ATOM 406 CB ALA A 23 18.018 1.143 -20.381 1.00 75.33 C ATOM 0 H ALA A 23 17.171 -1.068 -19.686 1.00 21.54 H new ATOM 0 HA ALA A 23 18.632 -0.281 -21.855 1.00 21.23 H new ATOM 0 HB1 ALA A 23 18.515 1.983 -20.866 1.00 75.33 H new ATOM 0 HB2 ALA A 23 16.975 1.108 -20.695 1.00 75.33 H new ATOM 0 HB3 ALA A 23 18.067 1.268 -19.299 1.00 75.33 H new ATOM 412 N ASN A 24 20.504 -0.418 -19.163 1.00 44.14 N ATOM 413 CA ASN A 24 21.884 -0.400 -18.692 1.00 4.12 C ATOM 414 C ASN A 24 22.583 -1.719 -19.005 1.00 24.32 C ATOM 415 O ASN A 24 21.944 -2.768 -19.092 1.00 74.22 O ATOM 416 CB ASN A 24 21.927 -0.132 -17.186 1.00 1.10 C ATOM 417 CG ASN A 24 23.323 0.204 -16.698 1.00 22.41 C ATOM 418 OD1 ASN A 24 24.078 -0.678 -16.288 1.00 30.14 O ATOM 419 ND2 ASN A 24 23.673 1.484 -16.740 1.00 53.11 N ATOM 0 H ASN A 24 19.821 -0.696 -18.458 1.00 44.14 H new ATOM 0 HA ASN A 24 22.409 0.401 -19.212 1.00 4.12 H new ATOM 0 HB2 ASN A 24 21.254 0.691 -16.947 1.00 1.10 H new ATOM 0 HB3 ASN A 24 21.560 -1.009 -16.653 1.00 1.10 H new ATOM 0 HD21 ASN A 24 24.600 1.770 -16.425 1.00 53.11 H new ATOM 0 HD22 ASN A 24 23.015 2.182 -17.088 1.00 53.11 H new ATOM 426 N LEU A 25 23.900 -1.660 -19.172 1.00 51.43 N ATOM 427 CA LEU A 25 24.687 -2.850 -19.475 1.00 4.30 C ATOM 428 C LEU A 25 25.353 -3.397 -18.216 1.00 42.24 C ATOM 429 O LEU A 25 26.190 -2.732 -17.606 1.00 11.14 O ATOM 430 CB LEU A 25 25.749 -2.529 -20.529 1.00 12.43 C ATOM 431 CG LEU A 25 26.306 -3.722 -21.306 1.00 11.13 C ATOM 432 CD1 LEU A 25 25.295 -4.210 -22.331 1.00 73.22 C ATOM 433 CD2 LEU A 25 27.618 -3.352 -21.982 1.00 21.41 C ATOM 0 H LEU A 25 24.445 -0.801 -19.103 1.00 51.43 H new ATOM 0 HA LEU A 25 24.013 -3.611 -19.868 1.00 4.30 H new ATOM 0 HB2 LEU A 25 25.323 -1.824 -21.242 1.00 12.43 H new ATOM 0 HB3 LEU A 25 26.579 -2.022 -20.037 1.00 12.43 H new ATOM 0 HG LEU A 25 26.499 -4.532 -20.602 1.00 11.13 H new ATOM 0 HD11 LEU A 25 25.709 -5.059 -22.874 1.00 73.22 H new ATOM 0 HD12 LEU A 25 24.380 -4.515 -21.823 1.00 73.22 H new ATOM 0 HD13 LEU A 25 25.070 -3.406 -23.032 1.00 73.22 H new ATOM 0 HD21 LEU A 25 28.000 -4.213 -22.530 1.00 21.41 H new ATOM 0 HD22 LEU A 25 27.451 -2.526 -22.674 1.00 21.41 H new ATOM 0 HD23 LEU A 25 28.344 -3.051 -21.227 1.00 21.41 H new ATOM 445 N SER A 26 24.977 -4.614 -17.836 1.00 3.55 N ATOM 446 CA SER A 26 25.537 -5.250 -16.649 1.00 12.13 C ATOM 447 C SER A 26 26.620 -6.254 -17.030 1.00 44.34 C ATOM 448 O SER A 26 26.713 -7.333 -16.449 1.00 33.45 O ATOM 449 CB SER A 26 24.434 -5.950 -15.852 1.00 64.41 C ATOM 450 OG SER A 26 24.956 -6.554 -14.681 1.00 65.33 O ATOM 0 H SER A 26 24.288 -5.179 -18.332 1.00 3.55 H new ATOM 0 HA SER A 26 25.987 -4.474 -16.029 1.00 12.13 H new ATOM 0 HB2 SER A 26 23.664 -5.228 -15.580 1.00 64.41 H new ATOM 0 HB3 SER A 26 23.956 -6.707 -16.474 1.00 64.41 H new ATOM 0 HG SER A 26 25.726 -7.113 -14.917 1.00 65.33 H new TER 456 SER A 26