USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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 Set 1.1: A 24 ASN : amide:sc= 0 X(o=0.007,f=0.095) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.00696 USER MOD Single : A 1 VAL N :NH3+ -178:sc= -0.34 (180deg=-0.356) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.162 X(o=0.16,f=-0.0097) USER MOD Single : A 9 CYS SG : rot 85:sc= 0.415 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 34:sc= 0.378 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.986 0.437 -1.224 1.00 3.31 N ATOM 2 CA VAL A 1 2.262 0.599 -1.910 1.00 45.31 C ATOM 3 C VAL A 1 2.632 -0.659 -2.688 1.00 12.22 C ATOM 4 O VAL A 1 3.381 -0.601 -3.664 1.00 30.10 O ATOM 5 CB VAL A 1 3.395 0.928 -0.919 1.00 32.11 C ATOM 6 CG1 VAL A 1 3.669 -0.259 -0.009 1.00 23.52 C ATOM 7 CG2 VAL A 1 4.654 1.339 -1.667 1.00 0.43 C ATOM 0 H1 VAL A 1 0.743 1.320 -0.731 1.00 3.31 H new ATOM 0 H2 VAL A 1 0.245 0.213 -1.918 1.00 3.31 H new ATOM 0 H3 VAL A 1 1.059 -0.337 -0.533 1.00 3.31 H new ATOM 0 HA VAL A 1 2.144 1.431 -2.605 1.00 45.31 H new ATOM 0 HB VAL A 1 3.079 1.766 -0.298 1.00 32.11 H new ATOM 0 HG11 VAL A 1 4.472 -0.008 0.684 1.00 23.52 H new ATOM 0 HG12 VAL A 1 2.767 -0.502 0.553 1.00 23.52 H new ATOM 0 HG13 VAL A 1 3.964 -1.118 -0.611 1.00 23.52 H new ATOM 0 HG21 VAL A 1 5.444 1.568 -0.952 1.00 0.43 H new ATOM 0 HG22 VAL A 1 4.976 0.523 -2.314 1.00 0.43 H new ATOM 0 HG23 VAL A 1 4.446 2.221 -2.272 1.00 0.43 H new ATOM 17 N LEU A 2 2.101 -1.795 -2.250 1.00 25.20 N ATOM 18 CA LEU A 2 2.375 -3.070 -2.906 1.00 15.45 C ATOM 19 C LEU A 2 1.598 -3.186 -4.213 1.00 63.54 C ATOM 20 O LEU A 2 2.080 -3.775 -5.181 1.00 12.21 O ATOM 21 CB LEU A 2 2.011 -4.231 -1.978 1.00 45.33 C ATOM 22 CG LEU A 2 2.940 -5.445 -2.028 1.00 12.34 C ATOM 23 CD1 LEU A 2 3.126 -5.916 -3.461 1.00 72.44 C ATOM 24 CD2 LEU A 2 4.284 -5.115 -1.394 1.00 54.43 C ATOM 0 H LEU A 2 1.479 -1.860 -1.444 1.00 25.20 H new ATOM 0 HA LEU A 2 3.440 -3.114 -3.132 1.00 15.45 H new ATOM 0 HB2 LEU A 2 1.988 -3.858 -0.954 1.00 45.33 H new ATOM 0 HB3 LEU A 2 1.001 -4.561 -2.220 1.00 45.33 H new ATOM 0 HG LEU A 2 2.481 -6.253 -1.459 1.00 12.34 H new ATOM 0 HD11 LEU A 2 3.790 -6.780 -3.477 1.00 72.44 H new ATOM 0 HD12 LEU A 2 2.159 -6.193 -3.881 1.00 72.44 H new ATOM 0 HD13 LEU A 2 3.562 -5.113 -4.054 1.00 72.44 H new ATOM 0 HD21 LEU A 2 4.932 -5.990 -1.439 1.00 54.43 H new ATOM 0 HD22 LEU A 2 4.749 -4.291 -1.935 1.00 54.43 H new ATOM 0 HD23 LEU A 2 4.134 -4.827 -0.353 1.00 54.43 H new ATOM 36 N GLU A 3 0.396 -2.620 -4.235 1.00 33.44 N ATOM 37 CA GLU A 3 -0.446 -2.660 -5.425 1.00 21.53 C ATOM 38 C GLU A 3 0.271 -2.037 -6.619 1.00 73.11 C ATOM 39 O GLU A 3 -0.058 -2.319 -7.772 1.00 21.13 O ATOM 40 CB GLU A 3 -1.765 -1.929 -5.169 1.00 11.34 C ATOM 41 CG GLU A 3 -2.922 -2.857 -4.839 1.00 50.11 C ATOM 42 CD GLU A 3 -4.013 -2.169 -4.042 1.00 52.21 C ATOM 43 OE1 GLU A 3 -3.685 -1.517 -3.028 1.00 73.13 O ATOM 44 OE2 GLU A 3 -5.194 -2.282 -4.431 1.00 52.25 O ATOM 0 H GLU A 3 -0.017 -2.128 -3.442 1.00 33.44 H new ATOM 0 HA GLU A 3 -0.657 -3.704 -5.655 1.00 21.53 H new ATOM 0 HB2 GLU A 3 -1.628 -1.227 -4.347 1.00 11.34 H new ATOM 0 HB3 GLU A 3 -2.022 -1.341 -6.050 1.00 11.34 H new ATOM 0 HG2 GLU A 3 -3.345 -3.248 -5.765 1.00 50.11 H new ATOM 0 HG3 GLU A 3 -2.548 -3.711 -4.274 1.00 50.11 H new ATOM 51 N LYS A 4 1.252 -1.187 -6.335 1.00 72.22 N ATOM 52 CA LYS A 4 2.017 -0.523 -7.384 1.00 32.02 C ATOM 53 C LYS A 4 3.144 -1.419 -7.885 1.00 65.33 C ATOM 54 O LYS A 4 3.479 -1.408 -9.070 1.00 54.30 O ATOM 55 CB LYS A 4 2.592 0.797 -6.866 1.00 2.04 C ATOM 56 CG LYS A 4 1.551 1.713 -6.246 1.00 31.21 C ATOM 57 CD LYS A 4 0.452 2.059 -7.237 1.00 3.12 C ATOM 58 CE LYS A 4 -0.290 3.322 -6.827 1.00 34.52 C ATOM 59 NZ LYS A 4 -1.488 3.562 -7.678 1.00 72.34 N ATOM 0 H LYS A 4 1.536 -0.942 -5.387 1.00 72.22 H new ATOM 0 HA LYS A 4 1.343 -0.317 -8.216 1.00 32.02 H new ATOM 0 HB2 LYS A 4 3.362 0.582 -6.125 1.00 2.04 H new ATOM 0 HB3 LYS A 4 3.079 1.319 -7.689 1.00 2.04 H new ATOM 0 HG2 LYS A 4 1.115 1.230 -5.371 1.00 31.21 H new ATOM 0 HG3 LYS A 4 2.031 2.628 -5.899 1.00 31.21 H new ATOM 0 HD2 LYS A 4 0.884 2.195 -8.228 1.00 3.12 H new ATOM 0 HD3 LYS A 4 -0.251 1.229 -7.307 1.00 3.12 H new ATOM 0 HE2 LYS A 4 -0.596 3.241 -5.784 1.00 34.52 H new ATOM 0 HE3 LYS A 4 0.382 4.177 -6.897 1.00 34.52 H new ATOM 0 HZ1 LYS A 4 -1.966 4.432 -7.367 1.00 72.34 H new ATOM 0 HZ2 LYS A 4 -1.194 3.664 -8.670 1.00 72.34 H new ATOM 0 HZ3 LYS A 4 -2.142 2.758 -7.592 1.00 72.34 H new ATOM 73 N TRP A 5 3.725 -2.195 -6.977 1.00 63.04 N ATOM 74 CA TRP A 5 4.815 -3.099 -7.329 1.00 51.20 C ATOM 75 C TRP A 5 4.282 -4.358 -8.004 1.00 55.41 C ATOM 76 O TRP A 5 4.950 -4.948 -8.853 1.00 33.22 O ATOM 77 CB TRP A 5 5.616 -3.475 -6.081 1.00 50.44 C ATOM 78 CG TRP A 5 5.963 -2.297 -5.221 1.00 74.21 C ATOM 79 CD1 TRP A 5 5.807 -2.197 -3.868 1.00 3.20 C ATOM 80 CD2 TRP A 5 6.521 -1.053 -5.656 1.00 50.23 C ATOM 81 NE1 TRP A 5 6.235 -0.965 -3.436 1.00 5.13 N ATOM 82 CE2 TRP A 5 6.679 -0.245 -4.513 1.00 51.33 C ATOM 83 CE3 TRP A 5 6.905 -0.543 -6.899 1.00 61.25 C ATOM 84 CZ2 TRP A 5 7.203 1.044 -4.580 1.00 34.34 C ATOM 85 CZ3 TRP A 5 7.424 0.736 -6.964 1.00 24.24 C ATOM 86 CH2 TRP A 5 7.570 1.517 -5.810 1.00 2.23 C ATOM 0 H TRP A 5 3.460 -2.217 -5.992 1.00 63.04 H new ATOM 0 HA TRP A 5 5.470 -2.583 -8.031 1.00 51.20 H new ATOM 0 HB2 TRP A 5 5.042 -4.190 -5.491 1.00 50.44 H new ATOM 0 HB3 TRP A 5 6.534 -3.977 -6.385 1.00 50.44 H new ATOM 0 HD1 TRP A 5 5.406 -2.972 -3.231 1.00 3.20 H new ATOM 0 HE1 TRP A 5 6.224 -0.639 -2.469 1.00 5.13 H new ATOM 0 HE3 TRP A 5 6.798 -1.138 -7.794 1.00 61.25 H new ATOM 0 HZ2 TRP A 5 7.316 1.649 -3.692 1.00 34.34 H new ATOM 0 HZ3 TRP A 5 7.722 1.140 -7.920 1.00 24.24 H new ATOM 0 HH2 TRP A 5 7.981 2.512 -5.893 1.00 2.23 H new ATOM 97 N ARG A 6 3.075 -4.763 -7.622 1.00 52.10 N ATOM 98 CA ARG A 6 2.453 -5.953 -8.190 1.00 40.44 C ATOM 99 C ARG A 6 1.871 -5.656 -9.570 1.00 5.14 C ATOM 100 O ARG A 6 1.674 -6.561 -10.379 1.00 24.32 O ATOM 101 CB ARG A 6 1.353 -6.472 -7.262 1.00 63.15 C ATOM 102 CG ARG A 6 1.326 -7.987 -7.139 1.00 54.23 C ATOM 103 CD ARG A 6 -0.002 -8.476 -6.582 1.00 21.20 C ATOM 104 NE ARG A 6 -1.126 -8.100 -7.435 1.00 42.12 N ATOM 105 CZ ARG A 6 -2.396 -8.328 -7.121 1.00 10.04 C ATOM 106 NH1 ARG A 6 -2.702 -8.927 -5.978 1.00 71.42 N ATOM 107 NH2 ARG A 6 -3.363 -7.956 -7.949 1.00 52.22 N ATOM 0 H ARG A 6 2.509 -4.284 -6.922 1.00 52.10 H new ATOM 0 HA ARG A 6 3.221 -6.719 -8.295 1.00 40.44 H new ATOM 0 HB2 ARG A 6 1.490 -6.038 -6.272 1.00 63.15 H new ATOM 0 HB3 ARG A 6 0.386 -6.128 -7.630 1.00 63.15 H new ATOM 0 HG2 ARG A 6 1.499 -8.436 -8.117 1.00 54.23 H new ATOM 0 HG3 ARG A 6 2.137 -8.315 -6.489 1.00 54.23 H new ATOM 0 HD2 ARG A 6 0.026 -9.561 -6.477 1.00 21.20 H new ATOM 0 HD3 ARG A 6 -0.150 -8.063 -5.584 1.00 21.20 H new ATOM 0 HE ARG A 6 -0.924 -7.637 -8.321 1.00 42.12 H new ATOM 0 HH11 ARG A 6 -1.961 -9.214 -5.338 1.00 71.42 H new ATOM 0 HH12 ARG A 6 -3.678 -9.101 -5.739 1.00 71.42 H new ATOM 0 HH21 ARG A 6 -3.132 -7.494 -8.828 1.00 52.22 H new ATOM 0 HH22 ARG A 6 -4.338 -8.132 -7.706 1.00 52.22 H new ATOM 121 N ASN A 7 1.599 -4.381 -9.829 1.00 73.34 N ATOM 122 CA ASN A 7 1.039 -3.965 -11.110 1.00 74.21 C ATOM 123 C ASN A 7 2.146 -3.628 -12.104 1.00 53.30 C ATOM 124 O ASN A 7 1.960 -3.734 -13.317 1.00 52.21 O ATOM 125 CB ASN A 7 0.122 -2.755 -10.920 1.00 72.14 C ATOM 126 CG ASN A 7 -1.328 -3.153 -10.725 1.00 34.41 C ATOM 127 OD1 ASN A 7 -2.163 -2.953 -11.607 1.00 71.04 O ATOM 128 ND2 ASN A 7 -1.635 -3.721 -9.564 1.00 3.41 N ATOM 0 H ASN A 7 1.757 -3.619 -9.170 1.00 73.34 H new ATOM 0 HA ASN A 7 0.456 -4.795 -11.511 1.00 74.21 H new ATOM 0 HB2 ASN A 7 0.457 -2.181 -10.057 1.00 72.14 H new ATOM 0 HB3 ASN A 7 0.203 -2.101 -11.789 1.00 72.14 H new ATOM 0 HD21 ASN A 7 -2.595 -4.010 -9.376 1.00 3.41 H new ATOM 0 HD22 ASN A 7 -0.911 -3.868 -8.861 1.00 3.41 H new ATOM 135 N LEU A 8 3.298 -3.221 -11.582 1.00 72.33 N ATOM 136 CA LEU A 8 4.436 -2.868 -12.423 1.00 64.53 C ATOM 137 C LEU A 8 5.106 -4.118 -12.986 1.00 31.33 C ATOM 138 O LEU A 8 5.403 -4.192 -14.179 1.00 1.14 O ATOM 139 CB LEU A 8 5.451 -2.048 -11.624 1.00 72.24 C ATOM 140 CG LEU A 8 5.132 -0.562 -11.460 1.00 53.20 C ATOM 141 CD1 LEU A 8 5.884 0.017 -10.272 1.00 50.51 C ATOM 142 CD2 LEU A 8 5.472 0.201 -12.732 1.00 73.54 C ATOM 0 H LEU A 8 3.468 -3.127 -10.581 1.00 72.33 H new ATOM 0 HA LEU A 8 4.068 -2.269 -13.256 1.00 64.53 H new ATOM 0 HB2 LEU A 8 5.546 -2.490 -10.632 1.00 72.24 H new ATOM 0 HB3 LEU A 8 6.423 -2.139 -12.108 1.00 72.24 H new ATOM 0 HG LEU A 8 4.063 -0.458 -11.273 1.00 53.20 H new ATOM 0 HD11 LEU A 8 5.645 1.076 -10.171 1.00 50.51 H new ATOM 0 HD12 LEU A 8 5.591 -0.510 -9.364 1.00 50.51 H new ATOM 0 HD13 LEU A 8 6.956 -0.099 -10.429 1.00 50.51 H new ATOM 0 HD21 LEU A 8 5.238 1.257 -12.596 1.00 73.54 H new ATOM 0 HD22 LEU A 8 6.534 0.090 -12.950 1.00 73.54 H new ATOM 0 HD23 LEU A 8 4.888 -0.196 -13.562 1.00 73.54 H new ATOM 154 N CYS A 9 5.338 -5.099 -12.120 1.00 44.32 N ATOM 155 CA CYS A 9 5.972 -6.347 -12.531 1.00 14.02 C ATOM 156 C CYS A 9 5.180 -7.016 -13.649 1.00 74.14 C ATOM 157 O CYS A 9 5.729 -7.779 -14.443 1.00 3.14 O ATOM 158 CB CYS A 9 6.095 -7.297 -11.338 1.00 42.44 C ATOM 159 SG CYS A 9 7.280 -6.756 -10.084 1.00 21.20 S ATOM 0 H CYS A 9 5.097 -5.054 -11.130 1.00 44.32 H new ATOM 0 HA CYS A 9 6.969 -6.114 -12.905 1.00 14.02 H new ATOM 0 HB2 CYS A 9 5.115 -7.408 -10.873 1.00 42.44 H new ATOM 0 HB3 CYS A 9 6.390 -8.282 -11.700 1.00 42.44 H new ATOM 0 HG CYS A 9 6.698 -5.932 -9.264 1.00 21.20 H new ATOM 165 N GLY A 10 3.883 -6.726 -13.705 1.00 42.44 N ATOM 166 CA GLY A 10 3.036 -7.309 -14.729 1.00 50.31 C ATOM 167 C GLY A 10 3.350 -6.777 -16.114 1.00 34.05 C ATOM 168 O GLY A 10 2.938 -7.358 -17.118 1.00 13.13 O ATOM 0 H GLY A 10 3.404 -6.098 -13.059 1.00 42.44 H new ATOM 0 HA2 GLY A 10 3.157 -8.392 -14.723 1.00 50.31 H new ATOM 0 HA3 GLY A 10 1.992 -7.104 -14.493 1.00 50.31 H new ATOM 172 N VAL A 11 4.080 -5.668 -16.168 1.00 41.23 N ATOM 173 CA VAL A 11 4.448 -5.057 -17.440 1.00 43.10 C ATOM 174 C VAL A 11 5.963 -4.972 -17.591 1.00 20.32 C ATOM 175 O VAL A 11 6.481 -4.845 -18.700 1.00 42.23 O ATOM 176 CB VAL A 11 3.850 -3.644 -17.578 1.00 71.53 C ATOM 177 CG1 VAL A 11 4.247 -3.024 -18.909 1.00 71.12 C ATOM 178 CG2 VAL A 11 2.336 -3.691 -17.433 1.00 4.03 C ATOM 0 H VAL A 11 4.428 -5.174 -15.346 1.00 41.23 H new ATOM 0 HA VAL A 11 4.042 -5.694 -18.226 1.00 43.10 H new ATOM 0 HB VAL A 11 4.250 -3.019 -16.780 1.00 71.53 H new ATOM 0 HG11 VAL A 11 3.815 -2.026 -18.989 1.00 71.12 H new ATOM 0 HG12 VAL A 11 5.333 -2.955 -18.969 1.00 71.12 H new ATOM 0 HG13 VAL A 11 3.877 -3.645 -19.725 1.00 71.12 H new ATOM 0 HG21 VAL A 11 1.929 -2.685 -17.533 1.00 4.03 H new ATOM 0 HG22 VAL A 11 1.916 -4.331 -18.209 1.00 4.03 H new ATOM 0 HG23 VAL A 11 2.077 -4.091 -16.453 1.00 4.03 H new ATOM 188 N VAL A 12 6.669 -5.044 -16.467 1.00 22.41 N ATOM 189 CA VAL A 12 8.126 -4.978 -16.473 1.00 54.45 C ATOM 190 C VAL A 12 8.740 -6.373 -16.467 1.00 12.02 C ATOM 191 O VAL A 12 9.866 -6.570 -16.923 1.00 60.24 O ATOM 192 CB VAL A 12 8.657 -4.189 -15.262 1.00 32.14 C ATOM 193 CG1 VAL A 12 10.172 -4.073 -15.322 1.00 62.32 C ATOM 194 CG2 VAL A 12 8.011 -2.813 -15.197 1.00 71.41 C ATOM 0 H VAL A 12 6.256 -5.148 -15.540 1.00 22.41 H new ATOM 0 HA VAL A 12 8.415 -4.462 -17.388 1.00 54.45 H new ATOM 0 HB VAL A 12 8.394 -4.732 -14.354 1.00 32.14 H new ATOM 0 HG11 VAL A 12 10.528 -3.512 -14.458 1.00 62.32 H new ATOM 0 HG12 VAL A 12 10.614 -5.069 -15.315 1.00 62.32 H new ATOM 0 HG13 VAL A 12 10.461 -3.554 -16.236 1.00 62.32 H new ATOM 0 HG21 VAL A 12 8.398 -2.270 -14.335 1.00 71.41 H new ATOM 0 HG22 VAL A 12 8.241 -2.260 -16.108 1.00 71.41 H new ATOM 0 HG23 VAL A 12 6.931 -2.922 -15.102 1.00 71.41 H new ATOM 204 N LYS A 13 7.992 -7.340 -15.946 1.00 72.01 N ATOM 205 CA LYS A 13 8.461 -8.719 -15.881 1.00 35.22 C ATOM 206 C LYS A 13 7.611 -9.625 -16.766 1.00 35.10 C ATOM 207 O LYS A 13 7.559 -10.837 -16.561 1.00 72.02 O ATOM 208 CB LYS A 13 8.427 -9.223 -14.436 1.00 40.01 C ATOM 209 CG LYS A 13 9.805 -9.473 -13.847 1.00 75.54 C ATOM 210 CD LYS A 13 9.808 -10.688 -12.935 1.00 24.25 C ATOM 211 CE LYS A 13 11.223 -11.084 -12.539 1.00 72.24 C ATOM 212 NZ LYS A 13 11.809 -10.136 -11.552 1.00 41.55 N ATOM 0 H LYS A 13 7.058 -7.194 -15.563 1.00 72.01 H new ATOM 0 HA LYS A 13 9.488 -8.745 -16.245 1.00 35.22 H new ATOM 0 HB2 LYS A 13 7.904 -8.494 -13.818 1.00 40.01 H new ATOM 0 HB3 LYS A 13 7.851 -10.147 -14.396 1.00 40.01 H new ATOM 0 HG2 LYS A 13 10.525 -9.619 -14.652 1.00 75.54 H new ATOM 0 HG3 LYS A 13 10.127 -8.595 -13.287 1.00 75.54 H new ATOM 0 HD2 LYS A 13 9.225 -10.474 -12.039 1.00 24.25 H new ATOM 0 HD3 LYS A 13 9.323 -11.524 -13.439 1.00 24.25 H new ATOM 0 HE2 LYS A 13 11.214 -12.089 -12.116 1.00 72.24 H new ATOM 0 HE3 LYS A 13 11.853 -11.118 -13.428 1.00 72.24 H new ATOM 0 HZ1 LYS A 13 12.773 -10.441 -11.308 1.00 41.55 H new ATOM 0 HZ2 LYS A 13 11.841 -9.182 -11.964 1.00 41.55 H new ATOM 0 HZ3 LYS A 13 11.223 -10.122 -10.693 1.00 41.55 H new ATOM 226 N ASN A 14 6.947 -9.029 -17.751 1.00 52.20 N ATOM 227 CA ASN A 14 6.100 -9.783 -18.668 1.00 51.22 C ATOM 228 C ASN A 14 6.607 -9.661 -20.102 1.00 23.11 C ATOM 229 O ASN A 14 6.057 -8.924 -20.921 1.00 25.41 O ATOM 230 CB ASN A 14 4.654 -9.289 -18.583 1.00 43.13 C ATOM 231 CG ASN A 14 3.657 -10.338 -19.036 1.00 64.11 C ATOM 232 OD1 ASN A 14 3.296 -11.236 -18.276 1.00 23.53 O ATOM 233 ND2 ASN A 14 3.208 -10.229 -20.281 1.00 14.53 N ATOM 0 H ASN A 14 6.979 -8.026 -17.935 1.00 52.20 H new ATOM 0 HA ASN A 14 6.136 -10.833 -18.376 1.00 51.22 H new ATOM 0 HB2 ASN A 14 4.432 -9.000 -17.556 1.00 43.13 H new ATOM 0 HB3 ASN A 14 4.541 -8.396 -19.197 1.00 43.13 H new ATOM 0 HD21 ASN A 14 2.536 -10.906 -20.642 1.00 14.53 H new ATOM 0 HD22 ASN A 14 3.535 -9.468 -20.876 1.00 14.53 H new ATOM 240 N PRO A 15 7.682 -10.401 -20.414 1.00 74.11 N ATOM 241 CA PRO A 15 8.286 -10.394 -21.749 1.00 64.44 C ATOM 242 C PRO A 15 7.399 -11.067 -22.791 1.00 53.42 C ATOM 243 O PRO A 15 7.698 -11.043 -23.985 1.00 54.13 O ATOM 244 CB PRO A 15 9.580 -11.189 -21.557 1.00 4.04 C ATOM 245 CG PRO A 15 9.311 -12.074 -20.389 1.00 70.32 C ATOM 246 CD PRO A 15 8.388 -11.302 -19.488 1.00 3.42 C ATOM 0 HA PRO A 15 8.442 -9.381 -22.120 1.00 64.44 H new ATOM 0 HB2 PRO A 15 9.823 -11.770 -22.446 1.00 4.04 H new ATOM 0 HB3 PRO A 15 10.426 -10.528 -21.367 1.00 4.04 H new ATOM 0 HG2 PRO A 15 8.853 -13.011 -20.707 1.00 70.32 H new ATOM 0 HG3 PRO A 15 10.236 -12.330 -19.873 1.00 70.32 H new ATOM 0 HD2 PRO A 15 7.696 -11.960 -18.962 1.00 3.42 H new ATOM 0 HD3 PRO A 15 8.939 -10.747 -18.729 1.00 3.42 H new ATOM 254 N LYS A 16 6.305 -11.666 -22.332 1.00 42.21 N ATOM 255 CA LYS A 16 5.372 -12.344 -23.224 1.00 12.41 C ATOM 256 C LYS A 16 4.657 -11.343 -24.126 1.00 44.24 C ATOM 257 O LYS A 16 4.563 -11.542 -25.338 1.00 32.44 O ATOM 258 CB LYS A 16 4.346 -13.138 -22.413 1.00 73.52 C ATOM 259 CG LYS A 16 4.933 -13.818 -21.188 1.00 52.21 C ATOM 260 CD LYS A 16 3.956 -14.809 -20.579 1.00 21.45 C ATOM 261 CE LYS A 16 4.587 -16.184 -20.415 1.00 74.02 C ATOM 262 NZ LYS A 16 5.698 -16.170 -19.424 1.00 32.20 N ATOM 0 H LYS A 16 6.043 -11.696 -21.347 1.00 42.21 H new ATOM 0 HA LYS A 16 5.941 -13.030 -23.851 1.00 12.41 H new ATOM 0 HB2 LYS A 16 3.547 -12.467 -22.098 1.00 73.52 H new ATOM 0 HB3 LYS A 16 3.893 -13.893 -23.055 1.00 73.52 H new ATOM 0 HG2 LYS A 16 5.853 -14.334 -21.463 1.00 52.21 H new ATOM 0 HG3 LYS A 16 5.200 -13.066 -20.446 1.00 52.21 H new ATOM 0 HD2 LYS A 16 3.622 -14.443 -19.608 1.00 21.45 H new ATOM 0 HD3 LYS A 16 3.072 -14.886 -21.212 1.00 21.45 H new ATOM 0 HE2 LYS A 16 3.826 -16.897 -20.098 1.00 74.02 H new ATOM 0 HE3 LYS A 16 4.964 -16.528 -21.378 1.00 74.02 H new ATOM 0 HZ1 LYS A 16 6.101 -17.125 -19.341 1.00 32.20 H new ATOM 0 HZ2 LYS A 16 6.436 -15.509 -19.739 1.00 32.20 H new ATOM 0 HZ3 LYS A 16 5.334 -15.867 -18.498 1.00 32.20 H new ATOM 276 N ARG A 17 4.157 -10.266 -23.529 1.00 45.11 N ATOM 277 CA ARG A 17 3.452 -9.234 -24.280 1.00 20.14 C ATOM 278 C ARG A 17 4.239 -7.927 -24.277 1.00 55.42 C ATOM 279 O ARG A 17 3.979 -7.033 -25.084 1.00 30.25 O ATOM 280 CB ARG A 17 2.060 -9.005 -23.688 1.00 72.53 C ATOM 281 CG ARG A 17 1.102 -8.305 -24.638 1.00 43.24 C ATOM 282 CD ARG A 17 0.406 -9.295 -25.558 1.00 73.31 C ATOM 283 NE ARG A 17 1.214 -9.613 -26.732 1.00 74.44 N ATOM 284 CZ ARG A 17 1.407 -8.771 -27.741 1.00 61.34 C ATOM 285 NH1 ARG A 17 0.854 -7.566 -27.719 1.00 22.41 N ATOM 286 NH2 ARG A 17 2.156 -9.134 -28.775 1.00 54.44 N ATOM 0 H ARG A 17 4.227 -10.085 -22.528 1.00 45.11 H new ATOM 0 HA ARG A 17 3.350 -9.574 -25.310 1.00 20.14 H new ATOM 0 HB2 ARG A 17 1.635 -9.966 -23.399 1.00 72.53 H new ATOM 0 HB3 ARG A 17 2.154 -8.412 -22.778 1.00 72.53 H new ATOM 0 HG2 ARG A 17 0.357 -7.754 -24.064 1.00 43.24 H new ATOM 0 HG3 ARG A 17 1.649 -7.575 -25.235 1.00 43.24 H new ATOM 0 HD2 ARG A 17 0.190 -10.211 -25.008 1.00 73.31 H new ATOM 0 HD3 ARG A 17 -0.551 -8.882 -25.878 1.00 73.31 H new ATOM 0 HE ARG A 17 1.654 -10.532 -26.780 1.00 74.44 H new ATOM 0 HH11 ARG A 17 0.279 -7.283 -26.926 1.00 22.41 H new ATOM 0 HH12 ARG A 17 1.004 -6.922 -28.495 1.00 22.41 H new ATOM 0 HH21 ARG A 17 2.584 -10.060 -28.795 1.00 54.44 H new ATOM 0 HH22 ARG A 17 2.304 -8.487 -29.550 1.00 54.44 H new ATOM 300 N ARG A 18 5.200 -7.822 -23.365 1.00 53.14 N ATOM 301 CA ARG A 18 6.023 -6.623 -23.257 1.00 34.21 C ATOM 302 C ARG A 18 7.418 -6.869 -23.823 1.00 40.32 C ATOM 303 O ARG A 18 7.671 -7.894 -24.457 1.00 52.50 O ATOM 304 CB ARG A 18 6.124 -6.179 -21.797 1.00 1.05 C ATOM 305 CG ARG A 18 4.807 -6.260 -21.042 1.00 71.04 C ATOM 306 CD ARG A 18 3.735 -5.405 -21.700 1.00 31.11 C ATOM 307 NE ARG A 18 4.247 -4.098 -22.102 1.00 3.25 N ATOM 308 CZ ARG A 18 3.654 -3.320 -23.000 1.00 60.44 C ATOM 309 NH1 ARG A 18 2.533 -3.717 -23.588 1.00 3.52 N ATOM 310 NH2 ARG A 18 4.182 -2.144 -23.313 1.00 55.31 N ATOM 0 H ARG A 18 5.428 -8.552 -22.690 1.00 53.14 H new ATOM 0 HA ARG A 18 5.548 -5.832 -23.838 1.00 34.21 H new ATOM 0 HB2 ARG A 18 6.863 -6.798 -21.288 1.00 1.05 H new ATOM 0 HB3 ARG A 18 6.490 -5.153 -21.763 1.00 1.05 H new ATOM 0 HG2 ARG A 18 4.473 -7.297 -21.001 1.00 71.04 H new ATOM 0 HG3 ARG A 18 4.955 -5.932 -20.013 1.00 71.04 H new ATOM 0 HD2 ARG A 18 3.343 -5.925 -22.574 1.00 31.11 H new ATOM 0 HD3 ARG A 18 2.903 -5.271 -21.009 1.00 31.11 H new ATOM 0 HE ARG A 18 5.108 -3.764 -21.669 1.00 3.25 H new ATOM 0 HH11 ARG A 18 2.125 -4.621 -23.351 1.00 3.52 H new ATOM 0 HH12 ARG A 18 2.079 -3.118 -24.278 1.00 3.52 H new ATOM 0 HH21 ARG A 18 5.045 -1.836 -22.864 1.00 55.31 H new ATOM 0 HH22 ARG A 18 3.725 -1.547 -24.003 1.00 55.31 H new ATOM 324 N PHE A 19 8.320 -5.921 -23.591 1.00 24.23 N ATOM 325 CA PHE A 19 9.690 -6.034 -24.079 1.00 10.53 C ATOM 326 C PHE A 19 10.690 -5.719 -22.970 1.00 50.10 C ATOM 327 O PHE A 19 10.559 -4.717 -22.267 1.00 14.20 O ATOM 328 CB PHE A 19 9.911 -5.090 -25.263 1.00 72.20 C ATOM 329 CG PHE A 19 9.505 -5.681 -26.583 1.00 44.54 C ATOM 330 CD1 PHE A 19 8.170 -5.742 -26.949 1.00 23.12 C ATOM 331 CD2 PHE A 19 10.459 -6.173 -27.459 1.00 62.21 C ATOM 332 CE1 PHE A 19 7.795 -6.285 -28.163 1.00 35.53 C ATOM 333 CE2 PHE A 19 10.089 -6.717 -28.675 1.00 25.32 C ATOM 334 CZ PHE A 19 8.755 -6.773 -29.027 1.00 43.42 C ATOM 0 H PHE A 19 8.127 -5.066 -23.069 1.00 24.23 H new ATOM 0 HA PHE A 19 9.849 -7.061 -24.407 1.00 10.53 H new ATOM 0 HB2 PHE A 19 9.347 -4.172 -25.096 1.00 72.20 H new ATOM 0 HB3 PHE A 19 10.965 -4.814 -25.306 1.00 72.20 H new ATOM 0 HD1 PHE A 19 7.414 -5.361 -26.278 1.00 23.12 H new ATOM 0 HD2 PHE A 19 11.504 -6.131 -27.189 1.00 62.21 H new ATOM 0 HE1 PHE A 19 6.751 -6.328 -28.436 1.00 35.53 H new ATOM 0 HE2 PHE A 19 10.842 -7.098 -29.349 1.00 25.32 H new ATOM 0 HZ PHE A 19 8.463 -7.198 -29.976 1.00 43.42 H new ATOM 344 N ARG A 20 11.689 -6.583 -22.820 1.00 11.43 N ATOM 345 CA ARG A 20 12.710 -6.399 -21.796 1.00 3.41 C ATOM 346 C ARG A 20 13.387 -5.039 -21.941 1.00 41.24 C ATOM 347 O ARG A 20 13.752 -4.630 -23.044 1.00 13.21 O ATOM 348 CB ARG A 20 13.756 -7.512 -21.882 1.00 73.23 C ATOM 349 CG ARG A 20 14.245 -7.780 -23.296 1.00 74.33 C ATOM 350 CD ARG A 20 13.606 -9.032 -23.879 1.00 4.25 C ATOM 351 NE ARG A 20 14.556 -10.137 -23.973 1.00 61.12 N ATOM 352 CZ ARG A 20 15.431 -10.271 -24.963 1.00 64.32 C ATOM 353 NH1 ARG A 20 15.478 -9.374 -25.938 1.00 14.30 N ATOM 354 NH2 ARG A 20 16.263 -11.305 -24.979 1.00 45.15 N ATOM 0 H ARG A 20 11.813 -7.417 -23.394 1.00 11.43 H new ATOM 0 HA ARG A 20 12.223 -6.442 -20.822 1.00 3.41 H new ATOM 0 HB2 ARG A 20 14.608 -7.247 -21.256 1.00 73.23 H new ATOM 0 HB3 ARG A 20 13.333 -8.429 -21.473 1.00 73.23 H new ATOM 0 HG2 ARG A 20 14.015 -6.924 -23.930 1.00 74.33 H new ATOM 0 HG3 ARG A 20 15.329 -7.892 -23.292 1.00 74.33 H new ATOM 0 HD2 ARG A 20 12.762 -9.331 -23.258 1.00 4.25 H new ATOM 0 HD3 ARG A 20 13.210 -8.809 -24.870 1.00 4.25 H new ATOM 0 HE ARG A 20 14.547 -10.844 -23.238 1.00 61.12 H new ATOM 0 HH11 ARG A 20 14.841 -8.578 -25.929 1.00 14.30 H new ATOM 0 HH12 ARG A 20 16.151 -9.480 -26.697 1.00 14.30 H new ATOM 0 HH21 ARG A 20 16.231 -11.997 -24.231 1.00 45.15 H new ATOM 0 HH22 ARG A 20 16.935 -11.407 -25.740 1.00 45.15 H new ATOM 368 N PHE A 21 13.551 -4.343 -20.821 1.00 43.43 N ATOM 369 CA PHE A 21 14.183 -3.028 -20.824 1.00 33.11 C ATOM 370 C PHE A 21 15.695 -3.151 -20.666 1.00 64.03 C ATOM 371 O PHE A 21 16.452 -2.914 -21.609 1.00 55.02 O ATOM 372 CB PHE A 21 13.610 -2.162 -19.700 1.00 42.32 C ATOM 373 CG PHE A 21 12.111 -2.201 -19.618 1.00 0.15 C ATOM 374 CD1 PHE A 21 11.339 -2.156 -20.767 1.00 43.44 C ATOM 375 CD2 PHE A 21 11.474 -2.283 -18.390 1.00 74.51 C ATOM 376 CE1 PHE A 21 9.960 -2.191 -20.694 1.00 14.31 C ATOM 377 CE2 PHE A 21 10.094 -2.319 -18.310 1.00 61.35 C ATOM 378 CZ PHE A 21 9.336 -2.274 -19.464 1.00 43.11 C ATOM 0 H PHE A 21 13.255 -4.667 -19.900 1.00 43.43 H new ATOM 0 HA PHE A 21 13.973 -2.553 -21.783 1.00 33.11 H new ATOM 0 HB2 PHE A 21 14.027 -2.493 -18.749 1.00 42.32 H new ATOM 0 HB3 PHE A 21 13.931 -1.131 -19.847 1.00 42.32 H new ATOM 0 HD1 PHE A 21 11.821 -2.093 -21.731 1.00 43.44 H new ATOM 0 HD2 PHE A 21 12.062 -2.319 -17.485 1.00 74.51 H new ATOM 0 HE1 PHE A 21 9.370 -2.154 -21.598 1.00 14.31 H new ATOM 0 HE2 PHE A 21 9.610 -2.382 -17.347 1.00 61.35 H new ATOM 0 HZ PHE A 21 8.258 -2.304 -19.405 1.00 43.11 H new ATOM 388 N THR A 22 16.131 -3.523 -19.467 1.00 23.14 N ATOM 389 CA THR A 22 17.553 -3.676 -19.183 1.00 73.14 C ATOM 390 C THR A 22 18.355 -2.511 -19.751 1.00 40.11 C ATOM 391 O THR A 22 19.483 -2.687 -20.210 1.00 22.12 O ATOM 392 CB THR A 22 18.102 -4.993 -19.762 1.00 62.53 C ATOM 393 OG1 THR A 22 17.599 -5.194 -21.088 1.00 12.22 O ATOM 394 CG2 THR A 22 17.715 -6.174 -18.884 1.00 5.42 C ATOM 0 H THR A 22 15.519 -3.724 -18.676 1.00 23.14 H new ATOM 0 HA THR A 22 17.659 -3.692 -18.098 1.00 73.14 H new ATOM 0 HB THR A 22 19.189 -4.924 -19.793 1.00 62.53 H new ATOM 0 HG1 THR A 22 17.506 -4.328 -21.537 1.00 12.22 H new ATOM 0 HG21 THR A 22 18.114 -7.093 -19.314 1.00 5.42 H new ATOM 0 HG22 THR A 22 18.124 -6.033 -17.884 1.00 5.42 H new ATOM 0 HG23 THR A 22 16.629 -6.243 -18.825 1.00 5.42 H new ATOM 402 N ALA A 23 17.766 -1.320 -19.717 1.00 33.24 N ATOM 403 CA ALA A 23 18.427 -0.125 -20.225 1.00 65.35 C ATOM 404 C ALA A 23 19.864 -0.037 -19.722 1.00 1.21 C ATOM 405 O ALA A 23 20.764 0.371 -20.454 1.00 43.23 O ATOM 406 CB ALA A 23 17.649 1.120 -19.827 1.00 32.43 C ATOM 0 H ALA A 23 16.831 -1.157 -19.342 1.00 33.24 H new ATOM 0 HA ALA A 23 18.453 -0.190 -21.313 1.00 65.35 H new ATOM 0 HB1 ALA A 23 18.155 2.004 -20.214 1.00 32.43 H new ATOM 0 HB2 ALA A 23 16.642 1.068 -20.241 1.00 32.43 H new ATOM 0 HB3 ALA A 23 17.591 1.181 -18.740 1.00 32.43 H new ATOM 412 N ASN A 24 20.071 -0.421 -18.466 1.00 60.25 N ATOM 413 CA ASN A 24 21.399 -0.384 -17.865 1.00 10.33 C ATOM 414 C ASN A 24 21.943 -1.794 -17.660 1.00 65.23 C ATOM 415 O ASN A 24 21.657 -2.442 -16.653 1.00 31.32 O ATOM 416 CB ASN A 24 21.355 0.357 -16.527 1.00 34.24 C ATOM 417 CG ASN A 24 22.710 0.907 -16.125 1.00 34.52 C ATOM 418 OD1 ASN A 24 23.266 1.772 -16.801 1.00 64.51 O ATOM 419 ND2 ASN A 24 23.247 0.405 -15.019 1.00 0.23 N ATOM 0 H ASN A 24 19.336 -0.761 -17.845 1.00 60.25 H new ATOM 0 HA ASN A 24 22.064 0.147 -18.546 1.00 10.33 H new ATOM 0 HB2 ASN A 24 20.638 1.176 -16.592 1.00 34.24 H new ATOM 0 HB3 ASN A 24 20.996 -0.320 -15.752 1.00 34.24 H new ATOM 0 HD21 ASN A 24 24.157 0.736 -14.698 1.00 0.23 H new ATOM 0 HD22 ASN A 24 22.749 -0.311 -14.490 1.00 0.23 H new ATOM 426 N LEU A 25 22.730 -2.264 -18.622 1.00 45.41 N ATOM 427 CA LEU A 25 23.317 -3.597 -18.548 1.00 73.42 C ATOM 428 C LEU A 25 24.217 -3.730 -17.324 1.00 15.43 C ATOM 429 O LEU A 25 24.133 -4.709 -16.582 1.00 54.41 O ATOM 430 CB LEU A 25 24.116 -3.896 -19.818 1.00 4.53 C ATOM 431 CG LEU A 25 24.396 -5.371 -20.104 1.00 33.40 C ATOM 432 CD1 LEU A 25 23.142 -6.062 -20.617 1.00 52.05 C ATOM 433 CD2 LEU A 25 25.533 -5.515 -21.104 1.00 43.44 C ATOM 0 H LEU A 25 22.976 -1.741 -19.463 1.00 45.41 H new ATOM 0 HA LEU A 25 22.505 -4.319 -18.459 1.00 73.42 H new ATOM 0 HB2 LEU A 25 23.578 -3.478 -20.669 1.00 4.53 H new ATOM 0 HB3 LEU A 25 25.069 -3.372 -19.755 1.00 4.53 H new ATOM 0 HG LEU A 25 24.696 -5.851 -19.172 1.00 33.40 H new ATOM 0 HD11 LEU A 25 23.360 -7.111 -20.815 1.00 52.05 H new ATOM 0 HD12 LEU A 25 22.354 -5.991 -19.867 1.00 52.05 H new ATOM 0 HD13 LEU A 25 22.811 -5.580 -21.537 1.00 52.05 H new ATOM 0 HD21 LEU A 25 25.718 -6.572 -21.295 1.00 43.44 H new ATOM 0 HD22 LEU A 25 25.262 -5.020 -22.036 1.00 43.44 H new ATOM 0 HD23 LEU A 25 26.435 -5.057 -20.698 1.00 43.44 H new ATOM 445 N SER A 26 25.076 -2.737 -17.117 1.00 53.31 N ATOM 446 CA SER A 26 25.993 -2.743 -15.983 1.00 54.22 C ATOM 447 C SER A 26 25.226 -2.788 -14.665 1.00 32.31 C ATOM 448 O SER A 26 25.001 -1.759 -14.031 1.00 11.23 O ATOM 449 CB SER A 26 26.892 -1.506 -16.021 1.00 11.22 C ATOM 450 OG SER A 26 26.139 -0.336 -16.293 1.00 23.24 O ATOM 0 H SER A 26 25.156 -1.918 -17.720 1.00 53.31 H new ATOM 0 HA SER A 26 26.613 -3.637 -16.053 1.00 54.22 H new ATOM 0 HB2 SER A 26 27.407 -1.397 -15.066 1.00 11.22 H new ATOM 0 HB3 SER A 26 27.660 -1.634 -16.784 1.00 11.22 H new ATOM 0 HG SER A 26 26.736 0.441 -16.310 1.00 23.24 H new TER 456 SER A 26