USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -15:sc= -0.26 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0383 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-4.3e-05) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.480 -1.554 1.199 1.00 50.02 N HETATM 2 CA PCA A 1 1.467 -0.604 0.093 1.00 72.13 C HETATM 3 CB PCA A 1 2.293 0.546 0.692 1.00 32.42 C HETATM 4 CG PCA A 1 1.777 0.507 2.152 1.00 42.12 C HETATM 5 CD PCA A 1 1.644 -0.999 2.353 1.00 32.34 C HETATM 6 OE PCA A 1 1.697 -1.565 3.423 1.00 33.12 O HETATM 7 C PCA A 1 2.002 -1.340 -1.122 1.00 11.03 C HETATM 8 O PCA A 1 2.677 -2.368 -1.074 1.00 61.43 O HETATM 0 H2 PCA A 1 1.120 -1.092 2.058 1.00 50.02 H new HETATM 0 HA PCA A 1 0.524 -0.196 -0.272 1.00 72.13 H new HETATM 0 HB2 PCA A 1 3.366 0.369 0.623 1.00 32.42 H new HETATM 0 HB3 PCA A 1 2.095 1.501 0.204 1.00 32.42 H new HETATM 0 HG2 PCA A 1 2.478 0.959 2.853 1.00 42.12 H new HETATM 0 HG3 PCA A 1 0.827 1.028 2.271 1.00 42.12 H new ATOM 15 N PRO A 2 1.668 -0.757 -2.283 1.00 32.14 N ATOM 16 CA PRO A 2 2.077 -1.293 -3.584 1.00 63.21 C ATOM 17 C PRO A 2 3.575 -1.144 -3.827 1.00 42.24 C ATOM 18 O PRO A 2 4.131 -0.053 -3.692 1.00 52.21 O ATOM 19 CB PRO A 2 1.286 -0.444 -4.582 1.00 61.13 C ATOM 20 CG PRO A 2 1.020 0.834 -3.865 1.00 1.21 C ATOM 21 CD PRO A 2 0.865 0.470 -2.414 1.00 42.41 C ATOM 0 HA PRO A 2 1.881 -2.362 -3.664 1.00 63.21 H new ATOM 0 HB2 PRO A 2 1.855 -0.274 -5.496 1.00 61.13 H new ATOM 0 HB3 PRO A 2 0.358 -0.936 -4.872 1.00 61.13 H new ATOM 0 HG2 PRO A 2 1.840 1.538 -4.005 1.00 1.21 H new ATOM 0 HG3 PRO A 2 0.119 1.315 -4.245 1.00 1.21 H new ATOM 0 HD2 PRO A 2 1.231 1.261 -1.760 1.00 42.41 H new ATOM 0 HD3 PRO A 2 -0.179 0.297 -2.152 1.00 42.41 H new ATOM 29 N LEU A 3 4.224 -2.246 -4.187 1.00 41.43 N ATOM 30 CA LEU A 3 5.659 -2.237 -4.450 1.00 70.13 C ATOM 31 C LEU A 3 5.964 -1.563 -5.784 1.00 60.12 C ATOM 32 O LEU A 3 5.079 -1.337 -6.610 1.00 4.51 O ATOM 33 CB LEU A 3 6.206 -3.666 -4.451 1.00 12.31 C ATOM 34 CG LEU A 3 6.652 -4.213 -5.807 1.00 74.22 C ATOM 35 CD1 LEU A 3 7.524 -5.445 -5.625 1.00 21.42 C ATOM 36 CD2 LEU A 3 5.444 -4.536 -6.675 1.00 30.20 C ATOM 0 H LEU A 3 3.780 -3.157 -4.303 1.00 41.43 H new ATOM 0 HA LEU A 3 6.145 -1.669 -3.657 1.00 70.13 H new ATOM 0 HB2 LEU A 3 7.054 -3.710 -3.767 1.00 12.31 H new ATOM 0 HB3 LEU A 3 5.439 -4.328 -4.049 1.00 12.31 H new ATOM 0 HG LEU A 3 7.242 -3.447 -6.310 1.00 74.22 H new ATOM 0 HD11 LEU A 3 7.832 -5.820 -6.601 1.00 21.42 H new ATOM 0 HD12 LEU A 3 8.407 -5.183 -5.042 1.00 21.42 H new ATOM 0 HD13 LEU A 3 6.959 -6.216 -5.101 1.00 21.42 H new ATOM 0 HD21 LEU A 3 5.780 -4.924 -7.636 1.00 30.20 H new ATOM 0 HD22 LEU A 3 4.828 -5.284 -6.177 1.00 30.20 H new ATOM 0 HD23 LEU A 3 4.858 -3.631 -6.834 1.00 30.20 H new ATOM 48 N PRO A 4 7.246 -1.236 -6.003 1.00 24.32 N ATOM 49 CA PRO A 4 7.699 -0.586 -7.236 1.00 75.24 C ATOM 50 C PRO A 4 7.628 -1.518 -8.442 1.00 4.33 C ATOM 51 O PRO A 4 8.002 -2.688 -8.357 1.00 1.44 O ATOM 52 CB PRO A 4 9.152 -0.216 -6.930 1.00 70.34 C ATOM 53 CG PRO A 4 9.579 -1.189 -5.886 1.00 73.42 C ATOM 54 CD PRO A 4 8.354 -1.477 -5.063 1.00 11.35 C ATOM 0 HA PRO A 4 7.075 0.268 -7.500 1.00 75.24 H new ATOM 0 HB2 PRO A 4 9.776 -0.292 -7.821 1.00 70.34 H new ATOM 0 HB3 PRO A 4 9.232 0.810 -6.571 1.00 70.34 H new ATOM 0 HG2 PRO A 4 9.969 -2.101 -6.338 1.00 73.42 H new ATOM 0 HG3 PRO A 4 10.376 -0.774 -5.268 1.00 73.42 H new ATOM 0 HD2 PRO A 4 8.351 -2.502 -4.693 1.00 11.35 H new ATOM 0 HD3 PRO A 4 8.292 -0.824 -4.193 1.00 11.35 H new ATOM 62 N ASP A 5 7.148 -0.991 -9.563 1.00 21.51 N ATOM 63 CA ASP A 5 7.031 -1.776 -10.787 1.00 13.13 C ATOM 64 C ASP A 5 8.382 -1.902 -11.483 1.00 40.12 C ATOM 65 O ASP A 5 8.775 -2.989 -11.907 1.00 21.21 O ATOM 66 CB ASP A 5 6.013 -1.136 -11.732 1.00 42.14 C ATOM 67 CG ASP A 5 5.022 -0.250 -11.003 1.00 61.30 C ATOM 68 OD1 ASP A 5 4.327 -0.757 -10.098 1.00 31.52 O ATOM 69 OD2 ASP A 5 4.942 0.950 -11.337 1.00 3.21 O ATOM 0 H ASP A 5 6.834 -0.024 -9.650 1.00 21.51 H new ATOM 0 HA ASP A 5 6.688 -2.775 -10.518 1.00 13.13 H new ATOM 0 HB2 ASP A 5 6.539 -0.546 -12.482 1.00 42.14 H new ATOM 0 HB3 ASP A 5 5.473 -1.919 -12.264 1.00 42.14 H new ATOM 74 N CYS A 6 9.089 -0.783 -11.599 1.00 53.43 N ATOM 75 CA CYS A 6 10.395 -0.766 -12.246 1.00 23.13 C ATOM 76 C CYS A 6 11.354 -1.735 -11.559 1.00 50.22 C ATOM 77 O CYS A 6 12.251 -2.291 -12.193 1.00 23.32 O ATOM 78 CB CYS A 6 10.980 0.648 -12.225 1.00 71.42 C ATOM 79 SG CYS A 6 10.020 1.863 -13.184 1.00 52.11 S ATOM 0 H CYS A 6 8.779 0.125 -11.253 1.00 53.43 H new ATOM 0 HA CYS A 6 10.265 -1.082 -13.281 1.00 23.13 H new ATOM 0 HB2 CYS A 6 11.046 0.987 -11.191 1.00 71.42 H new ATOM 0 HB3 CYS A 6 11.997 0.615 -12.615 1.00 71.42 H new ATOM 84 N CYS A 7 11.158 -1.932 -10.260 1.00 15.42 N ATOM 85 CA CYS A 7 12.003 -2.832 -9.486 1.00 22.22 C ATOM 86 C CYS A 7 11.735 -4.287 -9.861 1.00 0.13 C ATOM 87 O CYS A 7 12.612 -5.142 -9.739 1.00 44.21 O ATOM 88 CB CYS A 7 11.765 -2.628 -7.988 1.00 44.23 C ATOM 89 SG CYS A 7 13.293 -2.507 -7.003 1.00 14.34 S ATOM 0 H CYS A 7 10.420 -1.479 -9.721 1.00 15.42 H new ATOM 0 HA CYS A 7 13.043 -2.601 -9.716 1.00 22.22 H new ATOM 0 HB2 CYS A 7 11.180 -1.720 -7.844 1.00 44.23 H new ATOM 0 HB3 CYS A 7 11.166 -3.456 -7.610 1.00 44.23 H new ATOM 94 N ARG A 8 10.517 -4.560 -10.317 1.00 40.51 N ATOM 95 CA ARG A 8 10.133 -5.910 -10.709 1.00 34.10 C ATOM 96 C ARG A 8 10.655 -6.241 -12.104 1.00 52.11 C ATOM 97 O ARG A 8 11.114 -7.354 -12.357 1.00 33.41 O ATOM 98 CB ARG A 8 8.611 -6.061 -10.674 1.00 14.44 C ATOM 99 CG ARG A 8 8.078 -6.549 -9.337 1.00 32.34 C ATOM 100 CD ARG A 8 6.852 -7.431 -9.514 1.00 71.43 C ATOM 101 NE ARG A 8 7.199 -8.850 -9.551 1.00 53.41 N ATOM 102 CZ ARG A 8 6.330 -9.825 -9.309 1.00 21.02 C ATOM 103 NH1 ARG A 8 5.070 -9.537 -9.014 1.00 71.03 N ATOM 104 NH2 ARG A 8 6.722 -11.092 -9.362 1.00 14.25 N ATOM 0 H ARG A 8 9.779 -3.864 -10.424 1.00 40.51 H new ATOM 0 HA ARG A 8 10.577 -6.607 -9.999 1.00 34.10 H new ATOM 0 HB2 ARG A 8 8.154 -5.100 -10.909 1.00 14.44 H new ATOM 0 HB3 ARG A 8 8.306 -6.759 -11.454 1.00 14.44 H new ATOM 0 HG2 ARG A 8 8.856 -7.106 -8.815 1.00 32.34 H new ATOM 0 HG3 ARG A 8 7.825 -5.693 -8.711 1.00 32.34 H new ATOM 0 HD2 ARG A 8 6.154 -7.250 -8.697 1.00 71.43 H new ATOM 0 HD3 ARG A 8 6.340 -7.159 -10.437 1.00 71.43 H new ATOM 0 HE ARG A 8 8.161 -9.106 -9.775 1.00 53.41 H new ATOM 0 HH11 ARG A 8 4.765 -8.564 -8.972 1.00 71.03 H new ATOM 0 HH12 ARG A 8 4.405 -10.288 -8.829 1.00 71.03 H new ATOM 0 HH21 ARG A 8 7.691 -11.317 -9.589 1.00 14.25 H new ATOM 0 HH22 ARG A 8 6.055 -11.841 -9.176 1.00 14.25 H new ATOM 118 N GLN A 9 10.581 -5.266 -13.005 1.00 33.14 N ATOM 119 CA GLN A 9 11.045 -5.455 -14.374 1.00 12.11 C ATOM 120 C GLN A 9 12.448 -4.887 -14.556 1.00 45.10 C ATOM 121 O GLN A 9 13.053 -5.027 -15.619 1.00 45.22 O ATOM 122 CB GLN A 9 10.081 -4.789 -15.358 1.00 31.52 C ATOM 123 CG GLN A 9 8.624 -5.157 -15.126 1.00 24.54 C ATOM 124 CD GLN A 9 7.895 -5.494 -16.411 1.00 42.45 C ATOM 125 OE1 GLN A 9 7.673 -6.663 -16.725 1.00 71.50 O ATOM 126 NE2 GLN A 9 7.518 -4.467 -17.164 1.00 43.24 N ATOM 0 H GLN A 9 10.204 -4.338 -12.811 1.00 33.14 H new ATOM 0 HA GLN A 9 11.077 -6.526 -14.576 1.00 12.11 H new ATOM 0 HB2 GLN A 9 10.190 -3.707 -15.284 1.00 31.52 H new ATOM 0 HB3 GLN A 9 10.361 -5.069 -16.374 1.00 31.52 H new ATOM 0 HG2 GLN A 9 8.572 -6.010 -14.449 1.00 24.54 H new ATOM 0 HG3 GLN A 9 8.118 -4.327 -14.633 1.00 24.54 H new ATOM 0 HE21 GLN A 9 7.723 -3.513 -16.865 1.00 43.24 H new ATOM 0 HE22 GLN A 9 7.024 -4.632 -18.041 1.00 43.24 H new ATOM 135 N LYS A 10 12.962 -4.245 -13.512 1.00 54.10 N ATOM 136 CA LYS A 10 14.295 -3.656 -13.555 1.00 53.21 C ATOM 137 C LYS A 10 14.456 -2.764 -14.782 1.00 12.43 C ATOM 138 O LYS A 10 15.480 -2.807 -15.464 1.00 71.14 O ATOM 139 CB LYS A 10 15.360 -4.754 -13.567 1.00 20.40 C ATOM 140 CG LYS A 10 15.840 -5.151 -12.182 1.00 21.14 C ATOM 141 CD LYS A 10 17.353 -5.066 -12.070 1.00 61.23 C ATOM 142 CE LYS A 10 17.799 -4.931 -10.622 1.00 73.43 C ATOM 143 NZ LYS A 10 18.423 -3.606 -10.355 1.00 64.22 N ATOM 0 H LYS A 10 12.475 -4.119 -12.625 1.00 54.10 H new ATOM 0 HA LYS A 10 14.423 -3.044 -12.662 1.00 53.21 H new ATOM 0 HB2 LYS A 10 14.957 -5.634 -14.069 1.00 20.40 H new ATOM 0 HB3 LYS A 10 16.213 -4.415 -14.155 1.00 20.40 H new ATOM 0 HG2 LYS A 10 15.382 -4.500 -11.437 1.00 21.14 H new ATOM 0 HG3 LYS A 10 15.514 -6.167 -11.961 1.00 21.14 H new ATOM 0 HD2 LYS A 10 17.802 -5.957 -12.508 1.00 61.23 H new ATOM 0 HD3 LYS A 10 17.714 -4.212 -12.644 1.00 61.23 H new ATOM 0 HE2 LYS A 10 16.941 -5.068 -9.964 1.00 73.43 H new ATOM 0 HE3 LYS A 10 18.511 -5.722 -10.386 1.00 73.43 H new ATOM 0 HZ1 LYS A 10 18.713 -3.554 -9.358 1.00 64.22 H new ATOM 0 HZ2 LYS A 10 19.257 -3.486 -10.965 1.00 64.22 H new ATOM 0 HZ3 LYS A 10 17.736 -2.852 -10.556 1.00 64.22 H new ATOM 157 N THR A 11 13.438 -1.953 -15.056 1.00 44.11 N ATOM 158 CA THR A 11 13.468 -1.050 -16.200 1.00 35.11 C ATOM 159 C THR A 11 13.647 0.396 -15.754 1.00 43.51 C ATOM 160 O THR A 11 13.654 1.314 -16.576 1.00 23.25 O ATOM 161 CB THR A 11 12.179 -1.161 -17.036 1.00 72.22 C ATOM 162 OG1 THR A 11 11.155 -0.336 -16.470 1.00 34.11 O ATOM 163 CG2 THR A 11 11.698 -2.603 -17.100 1.00 72.03 C ATOM 0 H THR A 11 12.583 -1.903 -14.501 1.00 44.11 H new ATOM 0 HA THR A 11 14.318 -1.346 -16.814 1.00 35.11 H new ATOM 0 HB THR A 11 12.399 -0.823 -18.049 1.00 72.22 H new ATOM 0 HG1 THR A 11 11.407 -0.082 -15.558 1.00 34.11 H new ATOM 0 HG21 THR A 11 10.787 -2.656 -17.695 1.00 72.03 H new ATOM 0 HG22 THR A 11 12.468 -3.223 -17.559 1.00 72.03 H new ATOM 0 HG23 THR A 11 11.494 -2.964 -16.092 1.00 72.03 H new ATOM 171 N CYS A 12 13.793 0.594 -14.448 1.00 44.53 N ATOM 172 CA CYS A 12 13.974 1.930 -13.892 1.00 52.03 C ATOM 173 C CYS A 12 14.106 1.873 -12.373 1.00 44.51 C ATOM 174 O CYS A 12 13.972 0.811 -11.767 1.00 61.51 O ATOM 175 CB CYS A 12 12.798 2.829 -14.279 1.00 42.44 C ATOM 176 SG CYS A 12 11.317 1.922 -14.827 1.00 74.11 S ATOM 0 H CYS A 12 13.790 -0.154 -13.755 1.00 44.53 H new ATOM 0 HA CYS A 12 14.893 2.347 -14.304 1.00 52.03 H new ATOM 0 HB2 CYS A 12 12.534 3.452 -13.424 1.00 42.44 H new ATOM 0 HB3 CYS A 12 13.115 3.501 -15.077 1.00 42.44 H new ATOM 181 N SER A 13 14.371 3.025 -11.764 1.00 52.25 N ATOM 182 CA SER A 13 14.525 3.107 -10.317 1.00 22.22 C ATOM 183 C SER A 13 13.220 2.754 -9.610 1.00 52.14 C ATOM 184 O SER A 13 12.133 3.086 -10.086 1.00 5.33 O ATOM 185 CB SER A 13 14.976 4.511 -9.909 1.00 74.01 C ATOM 186 OG SER A 13 15.801 5.091 -10.904 1.00 63.32 O ATOM 0 H SER A 13 14.483 3.914 -12.251 1.00 52.25 H new ATOM 0 HA SER A 13 15.286 2.387 -10.017 1.00 22.22 H new ATOM 0 HB2 SER A 13 14.103 5.143 -9.742 1.00 74.01 H new ATOM 0 HB3 SER A 13 15.519 4.462 -8.965 1.00 74.01 H new ATOM 0 HG SER A 13 16.074 5.988 -10.620 1.00 63.32 H new ATOM 192 N CYS A 14 13.334 2.078 -8.472 1.00 3.30 N ATOM 193 CA CYS A 14 12.165 1.679 -7.698 1.00 61.34 C ATOM 194 C CYS A 14 11.650 2.840 -6.853 1.00 34.33 C ATOM 195 O CYS A 14 10.449 2.957 -6.606 1.00 61.53 O ATOM 196 CB CYS A 14 12.505 0.489 -6.798 1.00 43.31 C ATOM 197 SG CYS A 14 13.859 -0.556 -7.427 1.00 13.44 S ATOM 0 H CYS A 14 14.225 1.795 -8.065 1.00 3.30 H new ATOM 0 HA CYS A 14 11.381 1.385 -8.396 1.00 61.34 H new ATOM 0 HB2 CYS A 14 12.776 0.860 -5.810 1.00 43.31 H new ATOM 0 HB3 CYS A 14 11.613 -0.126 -6.674 1.00 43.31 H new ATOM 202 N ARG A 15 12.566 3.696 -6.412 1.00 33.54 N ATOM 203 CA ARG A 15 12.205 4.847 -5.593 1.00 75.40 C ATOM 204 C ARG A 15 11.454 5.887 -6.419 1.00 74.10 C ATOM 205 O ARG A 15 11.060 6.936 -5.907 1.00 34.41 O ATOM 206 CB ARG A 15 13.456 5.475 -4.978 1.00 65.11 C ATOM 207 CG ARG A 15 13.156 6.490 -3.888 1.00 15.14 C ATOM 208 CD ARG A 15 14.401 6.830 -3.084 1.00 40.43 C ATOM 209 NE ARG A 15 15.625 6.585 -3.842 1.00 61.00 N ATOM 210 CZ ARG A 15 16.037 7.355 -4.843 1.00 53.10 C ATOM 211 NH1 ARG A 15 15.326 8.414 -5.204 1.00 52.35 N ATOM 212 NH2 ARG A 15 17.162 7.067 -5.484 1.00 71.44 N ATOM 0 H ARG A 15 13.564 3.614 -6.608 1.00 33.54 H new ATOM 0 HA ARG A 15 11.550 4.501 -4.793 1.00 75.40 H new ATOM 0 HB2 ARG A 15 14.083 4.685 -4.564 1.00 65.11 H new ATOM 0 HB3 ARG A 15 14.033 5.960 -5.765 1.00 65.11 H new ATOM 0 HG2 ARG A 15 12.752 7.398 -4.336 1.00 15.14 H new ATOM 0 HG3 ARG A 15 12.389 6.094 -3.222 1.00 15.14 H new ATOM 0 HD2 ARG A 15 14.364 7.877 -2.784 1.00 40.43 H new ATOM 0 HD3 ARG A 15 14.416 6.237 -2.170 1.00 40.43 H new ATOM 0 HE ARG A 15 16.195 5.778 -3.589 1.00 61.00 H new ATOM 0 HH11 ARG A 15 14.461 8.639 -4.713 1.00 52.35 H new ATOM 0 HH12 ARG A 15 15.644 9.004 -5.973 1.00 52.35 H new ATOM 0 HH21 ARG A 15 17.712 6.253 -5.209 1.00 71.44 H new ATOM 0 HH22 ARG A 15 17.477 7.659 -6.252 1.00 71.44 H new ATOM 226 N LEU A 16 11.259 5.590 -7.699 1.00 44.32 N ATOM 227 CA LEU A 16 10.556 6.500 -8.597 1.00 60.32 C ATOM 228 C LEU A 16 9.170 6.836 -8.056 1.00 4.23 C ATOM 229 O LEU A 16 8.677 7.950 -8.233 1.00 2.41 O ATOM 230 CB LEU A 16 10.435 5.880 -9.990 1.00 70.05 C ATOM 231 CG LEU A 16 9.100 5.208 -10.313 1.00 13.25 C ATOM 232 CD1 LEU A 16 8.969 4.970 -11.809 1.00 0.21 C ATOM 233 CD2 LEU A 16 8.963 3.899 -9.549 1.00 3.24 C ATOM 0 H LEU A 16 11.578 4.726 -8.138 1.00 44.32 H new ATOM 0 HA LEU A 16 11.133 7.422 -8.665 1.00 60.32 H new ATOM 0 HB2 LEU A 16 10.614 6.660 -10.730 1.00 70.05 H new ATOM 0 HB3 LEU A 16 11.228 5.142 -10.107 1.00 70.05 H new ATOM 0 HG LEU A 16 8.296 5.874 -10.001 1.00 13.25 H new ATOM 0 HD11 LEU A 16 8.013 4.491 -12.019 1.00 0.21 H new ATOM 0 HD12 LEU A 16 9.021 5.923 -12.335 1.00 0.21 H new ATOM 0 HD13 LEU A 16 9.780 4.325 -12.147 1.00 0.21 H new ATOM 0 HD21 LEU A 16 8.007 3.435 -9.791 1.00 3.24 H new ATOM 0 HD22 LEU A 16 9.774 3.227 -9.830 1.00 3.24 H new ATOM 0 HD23 LEU A 16 9.010 4.096 -8.478 1.00 3.24 H new ATOM 245 N TYR A 17 8.548 5.867 -7.394 1.00 4.15 N ATOM 246 CA TYR A 17 7.219 6.060 -6.826 1.00 4.31 C ATOM 247 C TYR A 17 7.260 7.054 -5.669 1.00 42.10 C ATOM 248 O TYR A 17 6.352 7.868 -5.504 1.00 30.43 O ATOM 249 CB TYR A 17 6.648 4.725 -6.346 1.00 11.10 C ATOM 250 CG TYR A 17 7.411 4.120 -5.190 1.00 4.24 C ATOM 251 CD1 TYR A 17 7.325 4.664 -3.914 1.00 13.40 C ATOM 252 CD2 TYR A 17 8.220 3.005 -5.372 1.00 42.55 C ATOM 253 CE1 TYR A 17 8.021 4.116 -2.854 1.00 60.34 C ATOM 254 CE2 TYR A 17 8.919 2.449 -4.319 1.00 11.34 C ATOM 255 CZ TYR A 17 8.816 3.008 -3.062 1.00 23.03 C ATOM 256 OH TYR A 17 9.512 2.458 -2.010 1.00 31.35 O ATOM 0 H TYR A 17 8.943 4.940 -7.237 1.00 4.15 H new ATOM 0 HA TYR A 17 6.574 6.464 -7.606 1.00 4.31 H new ATOM 0 HB2 TYR A 17 5.609 4.870 -6.049 1.00 11.10 H new ATOM 0 HB3 TYR A 17 6.646 4.020 -7.178 1.00 11.10 H new ATOM 0 HD1 TYR A 17 6.703 5.531 -3.748 1.00 13.40 H new ATOM 0 HD2 TYR A 17 8.304 2.565 -6.355 1.00 42.55 H new ATOM 0 HE1 TYR A 17 7.943 4.552 -1.869 1.00 60.34 H new ATOM 0 HE2 TYR A 17 9.543 1.582 -4.478 1.00 11.34 H new ATOM 0 HH TYR A 17 10.022 1.683 -2.325 1.00 31.35 H new ATOM 266 N GLU A 18 8.322 6.981 -4.872 1.00 35.12 N ATOM 267 CA GLU A 18 8.481 7.874 -3.730 1.00 64.30 C ATOM 268 C GLU A 18 8.513 9.332 -4.180 1.00 21.43 C ATOM 269 O GLU A 18 8.044 10.223 -3.470 1.00 23.51 O ATOM 270 CB GLU A 18 9.763 7.536 -2.966 1.00 44.20 C ATOM 271 CG GLU A 18 9.526 6.709 -1.714 1.00 12.23 C ATOM 272 CD GLU A 18 10.105 7.355 -0.470 1.00 34.23 C ATOM 273 OE1 GLU A 18 9.674 8.476 -0.129 1.00 14.41 O ATOM 274 OE2 GLU A 18 10.988 6.739 0.163 1.00 41.35 O ATOM 0 H GLU A 18 9.084 6.314 -4.996 1.00 35.12 H new ATOM 0 HA GLU A 18 7.625 7.735 -3.070 1.00 64.30 H new ATOM 0 HB2 GLU A 18 10.438 6.993 -3.628 1.00 44.20 H new ATOM 0 HB3 GLU A 18 10.266 8.463 -2.689 1.00 44.20 H new ATOM 0 HG2 GLU A 18 8.455 6.562 -1.577 1.00 12.23 H new ATOM 0 HG3 GLU A 18 9.969 5.722 -1.846 1.00 12.23 H new ATOM 281 N LEU A 19 9.070 9.568 -5.363 1.00 35.44 N ATOM 282 CA LEU A 19 9.164 10.917 -5.908 1.00 53.23 C ATOM 283 C LEU A 19 7.796 11.592 -5.932 1.00 31.14 C ATOM 284 O LEU A 19 7.624 12.689 -5.399 1.00 14.11 O ATOM 285 CB LEU A 19 9.750 10.878 -7.321 1.00 33.23 C ATOM 286 CG LEU A 19 11.276 10.846 -7.414 1.00 13.14 C ATOM 287 CD1 LEU A 19 11.886 11.937 -6.548 1.00 11.32 C ATOM 288 CD2 LEU A 19 11.807 9.480 -7.006 1.00 34.44 C ATOM 0 H LEU A 19 9.463 8.843 -5.963 1.00 35.44 H new ATOM 0 HA LEU A 19 9.824 11.497 -5.263 1.00 53.23 H new ATOM 0 HB2 LEU A 19 9.356 9.999 -7.832 1.00 33.23 H new ATOM 0 HB3 LEU A 19 9.391 11.751 -7.866 1.00 33.23 H new ATOM 0 HG LEU A 19 11.562 11.030 -8.450 1.00 13.14 H new ATOM 0 HD11 LEU A 19 12.972 11.899 -6.627 1.00 11.32 H new ATOM 0 HD12 LEU A 19 11.532 12.911 -6.886 1.00 11.32 H new ATOM 0 HD13 LEU A 19 11.592 11.784 -5.510 1.00 11.32 H new ATOM 0 HD21 LEU A 19 12.895 9.476 -7.078 1.00 34.44 H new ATOM 0 HD22 LEU A 19 11.511 9.266 -5.979 1.00 34.44 H new ATOM 0 HD23 LEU A 19 11.396 8.717 -7.668 1.00 34.44 H new ATOM 300 N LEU A 20 6.825 10.928 -6.550 1.00 44.31 N ATOM 301 CA LEU A 20 5.471 11.462 -6.641 1.00 51.50 C ATOM 302 C LEU A 20 4.714 11.252 -5.334 1.00 12.23 C ATOM 303 O LEU A 20 3.887 12.077 -4.943 1.00 3.40 O ATOM 304 CB LEU A 20 4.716 10.798 -7.793 1.00 72.05 C ATOM 305 CG LEU A 20 5.480 10.671 -9.112 1.00 12.40 C ATOM 306 CD1 LEU A 20 5.693 9.208 -9.467 1.00 1.11 C ATOM 307 CD2 LEU A 20 4.738 11.390 -10.229 1.00 40.53 C ATOM 0 H LEU A 20 6.950 10.019 -6.995 1.00 44.31 H new ATOM 0 HA LEU A 20 5.541 12.533 -6.831 1.00 51.50 H new ATOM 0 HB2 LEU A 20 4.412 9.801 -7.475 1.00 72.05 H new ATOM 0 HB3 LEU A 20 3.804 11.365 -7.978 1.00 72.05 H new ATOM 0 HG LEU A 20 6.457 11.140 -8.991 1.00 12.40 H new ATOM 0 HD11 LEU A 20 6.238 9.138 -10.408 1.00 1.11 H new ATOM 0 HD12 LEU A 20 6.267 8.722 -8.678 1.00 1.11 H new ATOM 0 HD13 LEU A 20 4.727 8.714 -9.570 1.00 1.11 H new ATOM 0 HD21 LEU A 20 5.296 11.289 -11.160 1.00 40.53 H new ATOM 0 HD22 LEU A 20 3.748 10.950 -10.350 1.00 40.53 H new ATOM 0 HD23 LEU A 20 4.638 12.446 -9.978 1.00 40.53 H new ATOM 319 N HIS A 21 5.003 10.143 -4.660 1.00 51.30 N ATOM 320 CA HIS A 21 4.351 9.826 -3.394 1.00 62.13 C ATOM 321 C HIS A 21 4.706 10.857 -2.327 1.00 23.41 C ATOM 322 O HIS A 21 4.022 10.975 -1.312 1.00 34.43 O ATOM 323 CB HIS A 21 4.756 8.428 -2.925 1.00 14.13 C ATOM 324 CG HIS A 21 3.769 7.363 -3.294 1.00 11.53 C ATOM 325 ND1 HIS A 21 3.240 6.478 -2.379 1.00 21.23 N ATOM 326 CD2 HIS A 21 3.214 7.046 -4.487 1.00 14.14 C ATOM 327 CE1 HIS A 21 2.404 5.661 -2.993 1.00 75.52 C ATOM 328 NE2 HIS A 21 2.369 5.985 -4.273 1.00 61.41 N ATOM 0 H HIS A 21 5.684 9.449 -4.969 1.00 51.30 H new ATOM 0 HA HIS A 21 3.273 9.850 -3.552 1.00 62.13 H new ATOM 0 HB2 HIS A 21 5.726 8.177 -3.354 1.00 14.13 H new ATOM 0 HB3 HIS A 21 4.879 8.438 -1.842 1.00 14.13 H new ATOM 0 HD2 HIS A 21 3.401 7.536 -5.431 1.00 14.14 H new ATOM 0 HE1 HIS A 21 1.844 4.863 -2.528 1.00 75.52 H new ATOM 0 HE2 HIS A 21 1.806 5.522 -4.987 1.00 61.41 H new ATOM 336 N GLY A 22 5.783 11.601 -2.564 1.00 75.40 N ATOM 337 CA GLY A 22 6.210 12.611 -1.614 1.00 21.32 C ATOM 338 C GLY A 22 6.189 14.007 -2.203 1.00 50.11 C ATOM 339 O GLY A 22 5.567 14.913 -1.648 1.00 65.23 O ATOM 0 H GLY A 22 6.367 11.522 -3.397 1.00 75.40 H new ATOM 0 HA2 GLY A 22 5.561 12.580 -0.739 1.00 21.32 H new ATOM 0 HA3 GLY A 22 7.219 12.380 -1.271 1.00 21.32 H new ATOM 343 N ALA A 23 6.871 14.182 -3.330 1.00 43.50 N ATOM 344 CA ALA A 23 6.928 15.478 -3.995 1.00 10.41 C ATOM 345 C ALA A 23 5.701 15.699 -4.873 1.00 12.24 C ATOM 346 O ALA A 23 5.619 16.683 -5.606 1.00 41.51 O ATOM 347 CB ALA A 23 8.199 15.591 -4.823 1.00 41.34 C ATOM 0 H ALA A 23 7.392 13.443 -3.802 1.00 43.50 H new ATOM 0 HA ALA A 23 6.937 16.252 -3.228 1.00 10.41 H new ATOM 0 HB1 ALA A 23 8.228 16.564 -5.314 1.00 41.34 H new ATOM 0 HB2 ALA A 23 9.067 15.487 -4.173 1.00 41.34 H new ATOM 0 HB3 ALA A 23 8.213 14.804 -5.577 1.00 41.34 H new ATOM 353 N GLY A 24 4.748 14.776 -4.793 1.00 34.42 N ATOM 354 CA GLY A 24 3.538 14.888 -5.586 1.00 74.21 C ATOM 355 C GLY A 24 2.282 14.710 -4.756 1.00 74.02 C ATOM 356 O GLY A 24 1.231 15.260 -5.083 1.00 71.11 O ATOM 0 H GLY A 24 4.792 13.952 -4.193 1.00 34.42 H new ATOM 0 HA2 GLY A 24 3.514 15.864 -6.071 1.00 74.21 H new ATOM 0 HA3 GLY A 24 3.556 14.139 -6.378 1.00 74.21 H new ATOM 360 N ASN A 25 2.390 13.938 -3.680 1.00 31.21 N ATOM 361 CA ASN A 25 1.253 13.687 -2.802 1.00 32.12 C ATOM 362 C ASN A 25 0.993 14.885 -1.893 1.00 74.50 C ATOM 363 O ASN A 25 -0.157 15.246 -1.637 1.00 63.45 O ATOM 364 CB ASN A 25 1.501 12.436 -1.957 1.00 34.32 C ATOM 365 CG ASN A 25 0.327 12.105 -1.056 1.00 33.24 C ATOM 366 OD1 ASN A 25 -0.818 12.044 -1.505 1.00 43.23 O ATOM 367 ND2 ASN A 25 0.606 11.889 0.225 1.00 43.14 N ATOM 0 H ASN A 25 3.253 13.475 -3.395 1.00 31.21 H new ATOM 0 HA ASN A 25 0.373 13.528 -3.425 1.00 32.12 H new ATOM 0 HB2 ASN A 25 1.700 11.590 -2.615 1.00 34.32 H new ATOM 0 HB3 ASN A 25 2.393 12.583 -1.348 1.00 34.32 H new ATOM 0 HD21 ASN A 25 -0.143 11.662 0.879 1.00 43.14 H new ATOM 0 HD22 ASN A 25 1.569 11.950 0.554 1.00 43.14 H new ATOM 374 N HIS A 26 2.068 15.497 -1.408 1.00 40.10 N ATOM 375 CA HIS A 26 1.957 16.655 -0.528 1.00 55.34 C ATOM 376 C HIS A 26 1.287 17.822 -1.248 1.00 72.15 C ATOM 377 O HIS A 26 0.632 18.655 -0.624 1.00 14.51 O ATOM 378 CB HIS A 26 3.338 17.076 -0.027 1.00 2.13 C ATOM 379 CG HIS A 26 3.779 16.340 1.201 1.00 64.03 C ATOM 380 ND1 HIS A 26 3.956 14.973 1.236 1.00 74.22 N ATOM 381 CD2 HIS A 26 4.082 16.789 2.441 1.00 23.23 C ATOM 382 CE1 HIS A 26 4.346 14.612 2.445 1.00 0.33 C ATOM 383 NE2 HIS A 26 4.431 15.696 3.196 1.00 62.21 N ATOM 0 H HIS A 26 3.026 15.211 -1.609 1.00 40.10 H new ATOM 0 HA HIS A 26 1.340 16.374 0.325 1.00 55.34 H new ATOM 0 HB2 HIS A 26 4.068 16.914 -0.820 1.00 2.13 H new ATOM 0 HB3 HIS A 26 3.329 18.145 0.184 1.00 2.13 H new ATOM 0 HD2 HIS A 26 4.055 17.816 2.775 1.00 23.23 H new ATOM 0 HE1 HIS A 26 4.559 13.603 2.765 1.00 0.33 H new ATOM 0 HE2 HIS A 26 4.710 15.718 4.177 1.00 62.21 H new ATOM 391 N ALA A 27 1.457 17.874 -2.566 1.00 11.25 N ATOM 392 CA ALA A 27 0.868 18.937 -3.370 1.00 40.51 C ATOM 393 C ALA A 27 -0.645 18.992 -3.186 1.00 23.05 C ATOM 394 O ALA A 27 -1.237 20.070 -3.154 1.00 11.12 O ATOM 395 CB ALA A 27 1.216 18.742 -4.838 1.00 52.45 C ATOM 0 H ALA A 27 1.998 17.192 -3.098 1.00 11.25 H new ATOM 0 HA ALA A 27 1.283 19.887 -3.032 1.00 40.51 H new ATOM 0 HB1 ALA A 27 0.770 19.543 -5.427 1.00 52.45 H new ATOM 0 HB2 ALA A 27 2.299 18.761 -4.961 1.00 52.45 H new ATOM 0 HB3 ALA A 27 0.829 17.782 -5.179 1.00 52.45 H new ATOM 401 N ALA A 28 -1.264 17.822 -3.065 1.00 0.20 N ATOM 402 CA ALA A 28 -2.708 17.737 -2.882 1.00 44.43 C ATOM 403 C ALA A 28 -3.084 17.884 -1.412 1.00 55.11 C ATOM 404 O ALA A 28 -4.159 18.386 -1.084 1.00 5.14 O ATOM 405 CB ALA A 28 -3.233 16.421 -3.435 1.00 70.21 C ATOM 0 H ALA A 28 -0.788 16.920 -3.090 1.00 0.20 H new ATOM 0 HA ALA A 28 -3.169 18.558 -3.431 1.00 44.43 H new ATOM 0 HB1 ALA A 28 -4.312 16.371 -3.292 1.00 70.21 H new ATOM 0 HB2 ALA A 28 -3.005 16.357 -4.499 1.00 70.21 H new ATOM 0 HB3 ALA A 28 -2.759 15.591 -2.911 1.00 70.21 H new ATOM 411 N GLY A 29 -2.193 17.442 -0.530 1.00 71.42 N ATOM 412 CA GLY A 29 -2.452 17.532 0.895 1.00 44.10 C ATOM 413 C GLY A 29 -2.384 18.957 1.407 1.00 3.12 C ATOM 414 O GLY A 29 -3.114 19.328 2.327 1.00 44.53 O ATOM 0 H GLY A 29 -1.296 17.023 -0.777 1.00 71.42 H new ATOM 0 HA2 GLY A 29 -3.438 17.119 1.109 1.00 44.10 H new ATOM 0 HA3 GLY A 29 -1.727 16.921 1.432 1.00 44.10 H new ATOM 418 N ILE A 30 -1.504 19.756 0.813 1.00 54.52 N ATOM 419 CA ILE A 30 -1.344 21.148 1.215 1.00 0.23 C ATOM 420 C ILE A 30 -2.343 22.047 0.495 1.00 13.45 C ATOM 421 O ILE A 30 -2.964 22.918 1.107 1.00 40.34 O ATOM 422 CB ILE A 30 0.082 21.655 0.932 1.00 5.21 C ATOM 423 CG1 ILE A 30 1.110 20.786 1.660 1.00 60.01 C ATOM 424 CG2 ILE A 30 0.220 23.111 1.352 1.00 41.13 C ATOM 425 CD1 ILE A 30 0.961 20.806 3.165 1.00 34.10 C ATOM 0 H ILE A 30 -0.891 19.463 0.052 1.00 54.52 H new ATOM 0 HA ILE A 30 -1.530 21.189 2.288 1.00 0.23 H new ATOM 0 HB ILE A 30 0.270 21.587 -0.140 1.00 5.21 H new ATOM 0 HG12 ILE A 30 1.020 19.758 1.308 1.00 60.01 H new ATOM 0 HG13 ILE A 30 2.112 21.126 1.398 1.00 60.01 H new ATOM 0 HG21 ILE A 30 1.234 23.455 1.146 1.00 41.13 H new ATOM 0 HG22 ILE A 30 -0.491 23.720 0.793 1.00 41.13 H new ATOM 0 HG23 ILE A 30 0.016 23.203 2.419 1.00 41.13 H new ATOM 0 HD11 ILE A 30 1.722 20.168 3.614 1.00 34.10 H new ATOM 0 HD12 ILE A 30 1.081 21.826 3.529 1.00 34.10 H new ATOM 0 HD13 ILE A 30 -0.028 20.438 3.438 1.00 34.10 H new ATOM 437 N LEU A 31 -2.496 21.830 -0.806 1.00 64.21 N ATOM 438 CA LEU A 31 -3.422 22.619 -1.611 1.00 2.35 C ATOM 439 C LEU A 31 -4.853 22.460 -1.107 1.00 22.20 C ATOM 440 O LEU A 31 -5.665 23.380 -1.210 1.00 34.54 O ATOM 441 CB LEU A 31 -3.336 22.201 -3.080 1.00 15.45 C ATOM 442 CG LEU A 31 -4.162 20.978 -3.478 1.00 73.23 C ATOM 443 CD1 LEU A 31 -5.642 21.325 -3.526 1.00 51.24 C ATOM 444 CD2 LEU A 31 -3.696 20.434 -4.821 1.00 52.52 C ATOM 0 H LEU A 31 -1.990 21.113 -1.327 1.00 64.21 H new ATOM 0 HA LEU A 31 -3.140 23.668 -1.522 1.00 2.35 H new ATOM 0 HB2 LEU A 31 -3.651 23.043 -3.696 1.00 15.45 H new ATOM 0 HB3 LEU A 31 -2.291 22.003 -3.320 1.00 15.45 H new ATOM 0 HG LEU A 31 -4.016 20.204 -2.724 1.00 73.23 H new ATOM 0 HD11 LEU A 31 -6.214 20.442 -3.811 1.00 51.24 H new ATOM 0 HD12 LEU A 31 -5.968 21.667 -2.543 1.00 51.24 H new ATOM 0 HD13 LEU A 31 -5.807 22.116 -4.258 1.00 51.24 H new ATOM 0 HD21 LEU A 31 -4.295 19.564 -5.089 1.00 52.52 H new ATOM 0 HD22 LEU A 31 -3.812 21.203 -5.585 1.00 52.52 H new ATOM 0 HD23 LEU A 31 -2.647 20.145 -4.753 1.00 52.52 H new ATOM 456 N THR A 32 -5.155 21.286 -0.560 1.00 0.31 N ATOM 457 CA THR A 32 -6.487 21.006 -0.039 1.00 40.21 C ATOM 458 C THR A 32 -6.637 21.515 1.390 1.00 24.32 C ATOM 459 O THR A 32 -7.650 22.120 1.742 1.00 50.32 O ATOM 460 CB THR A 32 -6.797 19.498 -0.070 1.00 64.42 C ATOM 461 OG1 THR A 32 -8.154 19.268 0.324 1.00 22.23 O ATOM 462 CG2 THR A 32 -5.859 18.734 0.852 1.00 23.42 C ATOM 0 H THR A 32 -4.495 20.514 -0.467 1.00 0.31 H new ATOM 0 HA THR A 32 -7.194 21.528 -0.684 1.00 40.21 H new ATOM 0 HB THR A 32 -6.650 19.140 -1.089 1.00 64.42 H new ATOM 0 HG1 THR A 32 -8.343 18.307 0.300 1.00 22.23 H new ATOM 0 HG21 THR A 32 -6.097 17.671 0.814 1.00 23.42 H new ATOM 0 HG22 THR A 32 -4.829 18.887 0.531 1.00 23.42 H new ATOM 0 HG23 THR A 32 -5.978 19.096 1.873 1.00 23.42 H new ATOM 470 N LEU A 33 -5.622 21.266 2.211 1.00 50.02 N ATOM 471 CA LEU A 33 -5.640 21.700 3.603 1.00 34.15 C ATOM 472 C LEU A 33 -6.663 20.904 4.408 1.00 2.04 C ATOM 473 O LEU A 33 -7.421 20.107 3.859 1.00 62.52 O ATOM 474 CB LEU A 33 -5.958 23.194 3.689 1.00 73.33 C ATOM 475 CG LEU A 33 -5.066 24.018 4.618 1.00 72.13 C ATOM 476 CD1 LEU A 33 -3.689 24.212 4.002 1.00 73.11 C ATOM 477 CD2 LEU A 33 -5.711 25.362 4.922 1.00 42.54 C ATOM 0 H LEU A 33 -4.777 20.766 1.936 1.00 50.02 H new ATOM 0 HA LEU A 33 -4.652 21.521 4.026 1.00 34.15 H new ATOM 0 HB2 LEU A 33 -5.893 23.617 2.687 1.00 73.33 H new ATOM 0 HB3 LEU A 33 -6.992 23.307 4.016 1.00 73.33 H new ATOM 0 HG LEU A 33 -4.948 23.474 5.555 1.00 72.13 H new ATOM 0 HD11 LEU A 33 -3.068 24.801 4.677 1.00 73.11 H new ATOM 0 HD12 LEU A 33 -3.224 23.240 3.836 1.00 73.11 H new ATOM 0 HD13 LEU A 33 -3.786 24.735 3.050 1.00 73.11 H new ATOM 0 HD21 LEU A 33 -5.062 25.935 5.584 1.00 42.54 H new ATOM 0 HD22 LEU A 33 -5.859 25.913 3.993 1.00 42.54 H new ATOM 0 HD23 LEU A 33 -6.674 25.202 5.406 1.00 42.54 H new HETATM 489 N NH2 A 34 -6.681 21.127 5.717 1.00 3.43 N TER 492 NH2 A 34