USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 10 TYR OH : rot 30:sc= -0.101 USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.614 K(o=-0.61,f=-2.3!) USER MOD Single : A 15 THR OG1 : rot -38:sc= 0.989 USER MOD Single : A 19 GLN : amide:sc= -1.25 K(o=-1.3,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.424 1.694 -0.801 1.00 75.21 N ATOM 2 CA GLY A 1 1.229 1.844 -1.999 1.00 74.42 C ATOM 3 C GLY A 1 2.480 2.665 -1.758 1.00 74.01 C ATOM 4 O GLY A 1 2.471 3.885 -1.922 1.00 74.14 O ATOM 0 H1 GLY A 1 -0.419 1.125 -1.018 1.00 75.21 H new ATOM 0 H2 GLY A 1 0.983 1.217 -0.065 1.00 75.21 H new ATOM 0 H3 GLY A 1 0.131 2.632 -0.460 1.00 75.21 H new ATOM 0 HA2 GLY A 1 1.511 0.858 -2.369 1.00 74.42 H new ATOM 0 HA3 GLY A 1 0.631 2.318 -2.778 1.00 74.42 H new ATOM 8 N SER A 2 3.559 1.996 -1.366 1.00 33.53 N ATOM 9 CA SER A 2 4.822 2.672 -1.096 1.00 11.21 C ATOM 10 C SER A 2 5.806 2.463 -2.243 1.00 22.54 C ATOM 11 O SER A 2 6.091 3.383 -3.008 1.00 42.55 O ATOM 12 CB SER A 2 5.429 2.162 0.212 1.00 21.42 C ATOM 13 OG SER A 2 5.032 0.826 0.472 1.00 51.32 O ATOM 0 H SER A 2 3.584 0.986 -1.228 1.00 33.53 H new ATOM 0 HA SER A 2 4.622 3.739 -1.002 1.00 11.21 H new ATOM 0 HB2 SER A 2 6.516 2.218 0.158 1.00 21.42 H new ATOM 0 HB3 SER A 2 5.117 2.804 1.036 1.00 21.42 H new ATOM 0 HG SER A 2 5.435 0.523 1.313 1.00 51.32 H new ATOM 19 N LYS A 3 6.323 1.244 -2.355 1.00 22.33 N ATOM 20 CA LYS A 3 7.275 0.910 -3.408 1.00 30.44 C ATOM 21 C LYS A 3 6.614 0.062 -4.490 1.00 30.45 C ATOM 22 O LYS A 3 5.576 -0.559 -4.259 1.00 53.31 O ATOM 23 CB LYS A 3 8.475 0.162 -2.821 1.00 15.23 C ATOM 24 CG LYS A 3 8.107 -1.156 -2.163 1.00 31.53 C ATOM 25 CD LYS A 3 9.196 -2.198 -2.355 1.00 22.30 C ATOM 26 CE LYS A 3 9.461 -2.971 -1.072 1.00 4.32 C ATOM 27 NZ LYS A 3 9.797 -4.396 -1.342 1.00 24.12 N ATOM 0 H LYS A 3 6.099 0.471 -1.729 1.00 22.33 H new ATOM 0 HA LYS A 3 7.620 1.840 -3.860 1.00 30.44 H new ATOM 0 HB2 LYS A 3 9.198 -0.027 -3.614 1.00 15.23 H new ATOM 0 HB3 LYS A 3 8.967 0.800 -2.087 1.00 15.23 H new ATOM 0 HG2 LYS A 3 7.938 -0.997 -1.098 1.00 31.53 H new ATOM 0 HG3 LYS A 3 7.171 -1.525 -2.583 1.00 31.53 H new ATOM 0 HD2 LYS A 3 8.903 -2.890 -3.144 1.00 22.30 H new ATOM 0 HD3 LYS A 3 10.114 -1.710 -2.683 1.00 22.30 H new ATOM 0 HE2 LYS A 3 10.281 -2.502 -0.528 1.00 4.32 H new ATOM 0 HE3 LYS A 3 8.582 -2.921 -0.430 1.00 4.32 H new ATOM 0 HZ1 LYS A 3 9.971 -4.888 -0.442 1.00 24.12 H new ATOM 0 HZ2 LYS A 3 9.005 -4.851 -1.839 1.00 24.12 H new ATOM 0 HZ3 LYS A 3 10.651 -4.445 -1.934 1.00 24.12 H new ATOM 41 N LYS A 4 7.223 0.038 -5.670 1.00 74.14 N ATOM 42 CA LYS A 4 6.695 -0.736 -6.788 1.00 24.10 C ATOM 43 C LYS A 4 7.620 -1.900 -7.128 1.00 24.53 C ATOM 44 O LYS A 4 8.405 -1.845 -8.075 1.00 22.23 O ATOM 45 CB LYS A 4 6.514 0.160 -8.015 1.00 62.03 C ATOM 46 CG LYS A 4 7.718 1.037 -8.311 1.00 43.20 C ATOM 47 CD LYS A 4 7.523 2.449 -7.783 1.00 62.40 C ATOM 48 CE LYS A 4 8.802 3.265 -7.888 1.00 63.22 C ATOM 49 NZ LYS A 4 8.602 4.670 -7.436 1.00 65.34 N ATOM 0 H LYS A 4 8.083 0.546 -5.878 1.00 74.14 H new ATOM 0 HA LYS A 4 5.726 -1.138 -6.493 1.00 24.10 H new ATOM 0 HB2 LYS A 4 6.308 -0.465 -8.884 1.00 62.03 H new ATOM 0 HB3 LYS A 4 5.641 0.795 -7.865 1.00 62.03 H new ATOM 0 HG2 LYS A 4 8.608 0.599 -7.860 1.00 43.20 H new ATOM 0 HG3 LYS A 4 7.889 1.070 -9.387 1.00 43.20 H new ATOM 0 HD2 LYS A 4 6.729 2.942 -8.344 1.00 62.40 H new ATOM 0 HD3 LYS A 4 7.201 2.408 -6.743 1.00 62.40 H new ATOM 0 HE2 LYS A 4 9.582 2.797 -7.286 1.00 63.22 H new ATOM 0 HE3 LYS A 4 9.151 3.262 -8.921 1.00 63.22 H new ATOM 0 HZ1 LYS A 4 9.497 5.193 -7.523 1.00 65.34 H new ATOM 0 HZ2 LYS A 4 7.876 5.125 -8.026 1.00 65.34 H new ATOM 0 HZ3 LYS A 4 8.293 4.675 -6.443 1.00 65.34 H new ATOM 63 N PRO A 5 7.527 -2.981 -6.339 1.00 32.30 N ATOM 64 CA PRO A 5 8.347 -4.180 -6.538 1.00 75.14 C ATOM 65 C PRO A 5 7.958 -4.945 -7.799 1.00 33.22 C ATOM 66 O PRO A 5 8.808 -5.532 -8.468 1.00 41.23 O ATOM 67 CB PRO A 5 8.056 -5.020 -5.292 1.00 52.11 C ATOM 68 CG PRO A 5 6.707 -4.576 -4.842 1.00 52.03 C ATOM 69 CD PRO A 5 6.613 -3.116 -5.192 1.00 62.50 C ATOM 0 HA PRO A 5 9.401 -3.936 -6.667 1.00 75.14 H new ATOM 0 HB2 PRO A 5 8.066 -6.085 -5.522 1.00 52.11 H new ATOM 0 HB3 PRO A 5 8.806 -4.854 -4.519 1.00 52.11 H new ATOM 0 HG2 PRO A 5 5.923 -5.147 -5.338 1.00 52.03 H new ATOM 0 HG3 PRO A 5 6.583 -4.729 -3.770 1.00 52.03 H new ATOM 0 HD2 PRO A 5 5.594 -2.830 -5.454 1.00 62.50 H new ATOM 0 HD3 PRO A 5 6.917 -2.483 -4.359 1.00 62.50 H new ATOM 77 N VAL A 6 6.667 -4.935 -8.117 1.00 42.25 N ATOM 78 CA VAL A 6 6.166 -5.627 -9.299 1.00 11.50 C ATOM 79 C VAL A 6 5.191 -4.750 -10.077 1.00 11.22 C ATOM 80 O VAL A 6 4.078 -4.470 -9.632 1.00 34.44 O ATOM 81 CB VAL A 6 5.465 -6.945 -8.922 1.00 71.21 C ATOM 82 CG1 VAL A 6 5.176 -7.771 -10.166 1.00 54.14 C ATOM 83 CG2 VAL A 6 6.310 -7.734 -7.934 1.00 4.14 C ATOM 0 H VAL A 6 5.950 -4.456 -7.573 1.00 42.25 H new ATOM 0 HA VAL A 6 7.030 -5.850 -9.926 1.00 11.50 H new ATOM 0 HB VAL A 6 4.515 -6.707 -8.444 1.00 71.21 H new ATOM 0 HG11 VAL A 6 4.680 -8.699 -9.880 1.00 54.14 H new ATOM 0 HG12 VAL A 6 4.528 -7.205 -10.836 1.00 54.14 H new ATOM 0 HG13 VAL A 6 6.112 -8.002 -10.675 1.00 54.14 H new ATOM 0 HG21 VAL A 6 5.799 -8.662 -7.679 1.00 4.14 H new ATOM 0 HG22 VAL A 6 7.276 -7.963 -8.383 1.00 4.14 H new ATOM 0 HG23 VAL A 6 6.461 -7.143 -7.031 1.00 4.14 H new ATOM 93 N PRO A 7 5.617 -4.304 -11.268 1.00 73.42 N ATOM 94 CA PRO A 7 4.796 -3.453 -12.135 1.00 31.24 C ATOM 95 C PRO A 7 3.610 -4.204 -12.729 1.00 74.24 C ATOM 96 O PRO A 7 3.428 -5.396 -12.478 1.00 3.13 O ATOM 97 CB PRO A 7 5.768 -3.029 -13.238 1.00 51.43 C ATOM 98 CG PRO A 7 6.793 -4.109 -13.277 1.00 10.14 C ATOM 99 CD PRO A 7 6.932 -4.598 -11.862 1.00 21.15 C ATOM 0 HA PRO A 7 4.358 -2.617 -11.590 1.00 31.24 H new ATOM 0 HB2 PRO A 7 5.260 -2.931 -14.197 1.00 51.43 H new ATOM 0 HB3 PRO A 7 6.220 -2.062 -13.017 1.00 51.43 H new ATOM 0 HG2 PRO A 7 6.484 -4.917 -13.941 1.00 10.14 H new ATOM 0 HG3 PRO A 7 7.743 -3.732 -13.655 1.00 10.14 H new ATOM 0 HD2 PRO A 7 7.160 -5.663 -11.826 1.00 21.15 H new ATOM 0 HD3 PRO A 7 7.735 -4.082 -11.336 1.00 21.15 H new ATOM 107 N ILE A 8 2.806 -3.500 -13.519 1.00 75.51 N ATOM 108 CA ILE A 8 1.638 -4.102 -14.151 1.00 33.14 C ATOM 109 C ILE A 8 1.799 -4.157 -15.666 1.00 1.30 C ATOM 110 O ILE A 8 2.011 -3.132 -16.315 1.00 5.11 O ATOM 111 CB ILE A 8 0.351 -3.327 -13.810 1.00 44.42 C ATOM 112 CG1 ILE A 8 0.631 -1.823 -13.775 1.00 52.44 C ATOM 113 CG2 ILE A 8 -0.214 -3.797 -12.478 1.00 42.23 C ATOM 114 CD1 ILE A 8 -0.562 -0.977 -14.165 1.00 23.43 C ATOM 0 H ILE A 8 2.942 -2.513 -13.737 1.00 75.51 H new ATOM 0 HA ILE A 8 1.556 -5.116 -13.760 1.00 33.14 H new ATOM 0 HB ILE A 8 -0.390 -3.523 -14.585 1.00 44.42 H new ATOM 0 HG12 ILE A 8 0.951 -1.544 -12.771 1.00 52.44 H new ATOM 0 HG13 ILE A 8 1.460 -1.600 -14.447 1.00 52.44 H new ATOM 0 HG21 ILE A 8 -1.123 -3.240 -12.251 1.00 42.23 H new ATOM 0 HG22 ILE A 8 -0.445 -4.861 -12.536 1.00 42.23 H new ATOM 0 HG23 ILE A 8 0.521 -3.628 -11.691 1.00 42.23 H new ATOM 0 HD11 ILE A 8 -0.291 0.078 -14.118 1.00 23.43 H new ATOM 0 HD12 ILE A 8 -0.869 -1.228 -15.180 1.00 23.43 H new ATOM 0 HD13 ILE A 8 -1.386 -1.171 -13.478 1.00 23.43 H new ATOM 126 N ILE A 9 1.695 -5.358 -16.224 1.00 23.24 N ATOM 127 CA ILE A 9 1.827 -5.546 -17.663 1.00 52.31 C ATOM 128 C ILE A 9 0.809 -6.557 -18.181 1.00 45.30 C ATOM 129 O ILE A 9 0.518 -7.554 -17.520 1.00 40.03 O ATOM 130 CB ILE A 9 3.243 -6.019 -18.042 1.00 54.22 C ATOM 131 CG1 ILE A 9 3.198 -7.449 -18.584 1.00 21.12 C ATOM 132 CG2 ILE A 9 4.170 -5.931 -16.840 1.00 2.44 C ATOM 133 CD1 ILE A 9 2.776 -7.533 -20.034 1.00 64.21 C ATOM 0 H ILE A 9 1.520 -6.216 -15.701 1.00 23.24 H new ATOM 0 HA ILE A 9 1.641 -4.577 -18.126 1.00 52.31 H new ATOM 0 HB ILE A 9 3.631 -5.366 -18.824 1.00 54.22 H new ATOM 0 HG12 ILE A 9 4.183 -7.902 -18.474 1.00 21.12 H new ATOM 0 HG13 ILE A 9 2.508 -8.037 -17.979 1.00 21.12 H new ATOM 0 HG21 ILE A 9 5.167 -6.269 -17.124 1.00 2.44 H new ATOM 0 HG22 ILE A 9 4.221 -4.898 -16.495 1.00 2.44 H new ATOM 0 HG23 ILE A 9 3.787 -6.563 -16.038 1.00 2.44 H new ATOM 0 HD11 ILE A 9 2.767 -8.576 -20.350 1.00 64.21 H new ATOM 0 HD12 ILE A 9 1.778 -7.110 -20.147 1.00 64.21 H new ATOM 0 HD13 ILE A 9 3.479 -6.973 -20.651 1.00 64.21 H new ATOM 145 N TYR A 10 0.274 -6.293 -19.368 1.00 34.44 N ATOM 146 CA TYR A 10 -0.712 -7.180 -19.975 1.00 10.13 C ATOM 147 C TYR A 10 -0.154 -7.832 -21.236 1.00 54.35 C ATOM 148 O TYR A 10 0.676 -7.250 -21.935 1.00 62.11 O ATOM 149 CB TYR A 10 -1.988 -6.406 -20.309 1.00 12.44 C ATOM 150 CG TYR A 10 -1.976 -5.784 -21.687 1.00 33.20 C ATOM 151 CD1 TYR A 10 -1.390 -4.544 -21.906 1.00 2.41 C ATOM 152 CD2 TYR A 10 -2.552 -6.437 -22.770 1.00 12.31 C ATOM 153 CE1 TYR A 10 -1.377 -3.971 -23.163 1.00 71.53 C ATOM 154 CE2 TYR A 10 -2.543 -5.873 -24.031 1.00 1.20 C ATOM 155 CZ TYR A 10 -1.954 -4.640 -24.223 1.00 34.24 C ATOM 156 OH TYR A 10 -1.944 -4.074 -25.477 1.00 33.50 O ATOM 0 H TYR A 10 0.506 -5.473 -19.929 1.00 34.44 H new ATOM 0 HA TYR A 10 -0.949 -7.965 -19.256 1.00 10.13 H new ATOM 0 HB2 TYR A 10 -2.842 -7.079 -20.231 1.00 12.44 H new ATOM 0 HB3 TYR A 10 -2.132 -5.621 -19.567 1.00 12.44 H new ATOM 0 HD1 TYR A 10 -0.936 -4.018 -21.079 1.00 2.41 H new ATOM 0 HD2 TYR A 10 -3.015 -7.402 -22.623 1.00 12.31 H new ATOM 0 HE1 TYR A 10 -0.918 -3.005 -23.315 1.00 71.53 H new ATOM 0 HE2 TYR A 10 -2.995 -6.394 -24.862 1.00 1.20 H new ATOM 0 HH TYR A 10 -1.150 -3.509 -25.574 1.00 33.50 H new ATOM 166 N CYS A 11 -0.618 -9.044 -21.523 1.00 10.34 N ATOM 167 CA CYS A 11 -0.168 -9.777 -22.699 1.00 42.05 C ATOM 168 C CYS A 11 -1.284 -10.660 -23.250 1.00 40.33 C ATOM 169 O CYS A 11 -1.750 -11.579 -22.579 1.00 70.53 O ATOM 170 CB CYS A 11 1.053 -10.634 -22.356 1.00 54.44 C ATOM 171 SG CYS A 11 2.332 -10.658 -23.653 1.00 3.43 S ATOM 0 H CYS A 11 -1.306 -9.539 -20.956 1.00 10.34 H new ATOM 0 HA CYS A 11 0.109 -9.052 -23.464 1.00 42.05 H new ATOM 0 HB2 CYS A 11 1.495 -10.264 -21.431 1.00 54.44 H new ATOM 0 HB3 CYS A 11 0.725 -11.656 -22.165 1.00 54.44 H new ATOM 176 N ASN A 12 -1.707 -10.372 -24.477 1.00 73.40 N ATOM 177 CA ASN A 12 -2.769 -11.140 -25.119 1.00 2.55 C ATOM 178 C ASN A 12 -2.250 -11.848 -26.366 1.00 52.34 C ATOM 179 O ASN A 12 -2.353 -11.326 -27.477 1.00 12.23 O ATOM 180 CB ASN A 12 -3.937 -10.223 -25.487 1.00 35.30 C ATOM 181 CG ASN A 12 -5.177 -10.506 -24.660 1.00 4.23 C ATOM 182 OD1 ASN A 12 -5.793 -11.564 -24.786 1.00 21.12 O ATOM 183 ND2 ASN A 12 -5.548 -9.557 -23.807 1.00 64.44 N ATOM 0 H ASN A 12 -1.331 -9.613 -25.046 1.00 73.40 H new ATOM 0 HA ASN A 12 -3.117 -11.895 -24.413 1.00 2.55 H new ATOM 0 HB2 ASN A 12 -3.638 -9.184 -25.346 1.00 35.30 H new ATOM 0 HB3 ASN A 12 -4.173 -10.346 -26.544 1.00 35.30 H new ATOM 0 HD21 ASN A 12 -6.374 -9.690 -23.223 1.00 64.44 H new ATOM 0 HD22 ASN A 12 -5.007 -8.695 -23.736 1.00 64.44 H new ATOM 190 N ARG A 13 -1.693 -13.039 -26.176 1.00 33.24 N ATOM 191 CA ARG A 13 -1.158 -13.819 -27.285 1.00 51.12 C ATOM 192 C ARG A 13 -2.252 -14.146 -28.297 1.00 72.23 C ATOM 193 O ARG A 13 -1.967 -14.533 -29.431 1.00 13.21 O ATOM 194 CB ARG A 13 -0.523 -15.111 -26.769 1.00 32.33 C ATOM 195 CG ARG A 13 -1.524 -16.084 -26.167 1.00 55.22 C ATOM 196 CD ARG A 13 -0.879 -16.964 -25.108 1.00 71.13 C ATOM 197 NE ARG A 13 -1.494 -18.287 -25.048 1.00 21.52 N ATOM 198 CZ ARG A 13 -1.353 -19.207 -25.996 1.00 31.22 C ATOM 199 NH1 ARG A 13 -0.622 -18.949 -27.071 1.00 52.14 N ATOM 200 NH2 ARG A 13 -1.944 -20.389 -25.869 1.00 3.44 N ATOM 0 H ARG A 13 -1.600 -13.485 -25.264 1.00 33.24 H new ATOM 0 HA ARG A 13 -0.394 -13.221 -27.782 1.00 51.12 H new ATOM 0 HB2 ARG A 13 -0.001 -15.602 -27.590 1.00 32.33 H new ATOM 0 HB3 ARG A 13 0.226 -14.863 -26.017 1.00 32.33 H new ATOM 0 HG2 ARG A 13 -2.352 -15.529 -25.725 1.00 55.22 H new ATOM 0 HG3 ARG A 13 -1.944 -16.709 -26.955 1.00 55.22 H new ATOM 0 HD2 ARG A 13 0.185 -17.068 -25.322 1.00 71.13 H new ATOM 0 HD3 ARG A 13 -0.963 -16.481 -24.135 1.00 71.13 H new ATOM 0 HE ARG A 13 -2.063 -18.517 -24.234 1.00 21.52 H new ATOM 0 HH11 ARG A 13 -0.166 -18.042 -27.172 1.00 52.14 H new ATOM 0 HH12 ARG A 13 -0.515 -19.657 -27.797 1.00 52.14 H new ATOM 0 HH21 ARG A 13 -2.507 -20.592 -25.043 1.00 3.44 H new ATOM 0 HH22 ARG A 13 -1.835 -21.095 -26.597 1.00 3.44 H new ATOM 214 N ARG A 14 -3.504 -13.989 -27.879 1.00 61.13 N ATOM 215 CA ARG A 14 -4.640 -14.270 -28.748 1.00 54.53 C ATOM 216 C ARG A 14 -4.762 -13.213 -29.842 1.00 41.24 C ATOM 217 O ARG A 14 -4.813 -13.535 -31.030 1.00 23.20 O ATOM 218 CB ARG A 14 -5.933 -14.324 -27.932 1.00 22.33 C ATOM 219 CG ARG A 14 -5.903 -15.353 -26.813 1.00 74.33 C ATOM 220 CD ARG A 14 -6.437 -14.776 -25.511 1.00 62.34 C ATOM 221 NE ARG A 14 -7.851 -15.085 -25.315 1.00 4.15 N ATOM 222 CZ ARG A 14 -8.298 -16.281 -24.947 1.00 44.41 C ATOM 223 NH1 ARG A 14 -7.446 -17.275 -24.737 1.00 42.33 N ATOM 224 NH2 ARG A 14 -9.599 -16.484 -24.788 1.00 52.44 N ATOM 0 H ARG A 14 -3.757 -13.669 -26.944 1.00 61.13 H new ATOM 0 HA ARG A 14 -4.474 -15.239 -29.218 1.00 54.53 H new ATOM 0 HB2 ARG A 14 -6.125 -13.340 -27.504 1.00 22.33 H new ATOM 0 HB3 ARG A 14 -6.765 -14.549 -28.599 1.00 22.33 H new ATOM 0 HG2 ARG A 14 -6.498 -16.220 -27.099 1.00 74.33 H new ATOM 0 HG3 ARG A 14 -4.881 -15.702 -26.665 1.00 74.33 H new ATOM 0 HD2 ARG A 14 -5.860 -15.172 -24.675 1.00 62.34 H new ATOM 0 HD3 ARG A 14 -6.299 -13.695 -25.510 1.00 62.34 H new ATOM 0 HE ARG A 14 -8.533 -14.342 -25.469 1.00 4.15 H new ATOM 0 HH11 ARG A 14 -6.445 -17.123 -24.858 1.00 42.33 H new ATOM 0 HH12 ARG A 14 -7.792 -18.192 -24.455 1.00 42.33 H new ATOM 0 HH21 ARG A 14 -10.257 -15.722 -24.948 1.00 52.44 H new ATOM 0 HH22 ARG A 14 -9.941 -17.402 -24.506 1.00 52.44 H new ATOM 238 N THR A 15 -4.809 -11.948 -29.434 1.00 63.44 N ATOM 239 CA THR A 15 -4.926 -10.844 -30.379 1.00 20.44 C ATOM 240 C THR A 15 -3.574 -10.186 -30.625 1.00 45.31 C ATOM 241 O THR A 15 -3.492 -9.127 -31.247 1.00 23.31 O ATOM 242 CB THR A 15 -5.919 -9.779 -29.877 1.00 72.30 C ATOM 243 OG1 THR A 15 -5.898 -8.642 -30.747 1.00 14.24 O ATOM 244 CG2 THR A 15 -5.578 -9.346 -28.459 1.00 71.32 C ATOM 0 H THR A 15 -4.768 -11.663 -28.455 1.00 63.44 H new ATOM 0 HA THR A 15 -5.297 -11.265 -31.313 1.00 20.44 H new ATOM 0 HB THR A 15 -6.917 -10.217 -29.875 1.00 72.30 H new ATOM 0 HG1 THR A 15 -4.978 -8.471 -31.039 1.00 14.24 H new ATOM 0 HG21 THR A 15 -6.293 -8.594 -28.126 1.00 71.32 H new ATOM 0 HG22 THR A 15 -5.623 -10.209 -27.794 1.00 71.32 H new ATOM 0 HG23 THR A 15 -4.573 -8.925 -28.439 1.00 71.32 H new ATOM 252 N GLY A 16 -2.513 -10.820 -30.134 1.00 11.34 N ATOM 253 CA GLY A 16 -1.178 -10.280 -30.312 1.00 22.13 C ATOM 254 C GLY A 16 -1.058 -8.853 -29.815 1.00 30.14 C ATOM 255 O GLY A 16 -0.963 -7.917 -30.608 1.00 44.34 O ATOM 0 H GLY A 16 -2.555 -11.698 -29.616 1.00 11.34 H new ATOM 0 HA2 GLY A 16 -0.462 -10.908 -29.781 1.00 22.13 H new ATOM 0 HA3 GLY A 16 -0.913 -10.317 -31.369 1.00 22.13 H new ATOM 259 N LYS A 17 -1.065 -8.685 -28.497 1.00 5.14 N ATOM 260 CA LYS A 17 -0.956 -7.362 -27.893 1.00 73.01 C ATOM 261 C LYS A 17 -0.369 -7.451 -26.488 1.00 73.40 C ATOM 262 O LYS A 17 -0.984 -8.014 -25.582 1.00 34.41 O ATOM 263 CB LYS A 17 -2.329 -6.688 -27.842 1.00 35.43 C ATOM 264 CG LYS A 17 -2.819 -6.202 -29.195 1.00 34.33 C ATOM 265 CD LYS A 17 -4.141 -5.461 -29.076 1.00 62.50 C ATOM 266 CE LYS A 17 -3.927 -3.977 -28.824 1.00 2.14 C ATOM 267 NZ LYS A 17 -4.692 -3.500 -27.638 1.00 42.13 N ATOM 0 H LYS A 17 -1.145 -9.449 -27.826 1.00 5.14 H new ATOM 0 HA LYS A 17 -0.286 -6.763 -28.510 1.00 73.01 H new ATOM 0 HB2 LYS A 17 -3.055 -7.391 -27.433 1.00 35.43 H new ATOM 0 HB3 LYS A 17 -2.284 -5.842 -27.156 1.00 35.43 H new ATOM 0 HG2 LYS A 17 -2.071 -5.545 -29.639 1.00 34.33 H new ATOM 0 HG3 LYS A 17 -2.936 -7.052 -29.867 1.00 34.33 H new ATOM 0 HD2 LYS A 17 -4.719 -5.596 -29.990 1.00 62.50 H new ATOM 0 HD3 LYS A 17 -4.727 -5.889 -28.262 1.00 62.50 H new ATOM 0 HE2 LYS A 17 -2.865 -3.784 -28.673 1.00 2.14 H new ATOM 0 HE3 LYS A 17 -4.232 -3.411 -29.704 1.00 2.14 H new ATOM 0 HZ1 LYS A 17 -4.520 -2.484 -27.500 1.00 42.13 H new ATOM 0 HZ2 LYS A 17 -5.708 -3.661 -27.792 1.00 42.13 H new ATOM 0 HZ3 LYS A 17 -4.383 -4.022 -26.793 1.00 42.13 H new ATOM 281 N CYS A 18 0.823 -6.892 -26.313 1.00 41.32 N ATOM 282 CA CYS A 18 1.493 -6.907 -25.018 1.00 41.15 C ATOM 283 C CYS A 18 2.057 -5.529 -24.681 1.00 75.43 C ATOM 284 O CYS A 18 2.361 -4.738 -25.573 1.00 54.31 O ATOM 285 CB CYS A 18 2.617 -7.945 -25.015 1.00 2.33 C ATOM 286 SG CYS A 18 2.962 -8.661 -23.376 1.00 24.03 S ATOM 0 H CYS A 18 1.346 -6.422 -27.052 1.00 41.32 H new ATOM 0 HA CYS A 18 0.758 -7.174 -24.259 1.00 41.15 H new ATOM 0 HB2 CYS A 18 2.357 -8.749 -25.704 1.00 2.33 H new ATOM 0 HB3 CYS A 18 3.527 -7.481 -25.396 1.00 2.33 H new ATOM 291 N GLN A 19 2.193 -5.252 -23.389 1.00 35.04 N ATOM 292 CA GLN A 19 2.719 -3.970 -22.934 1.00 71.51 C ATOM 293 C GLN A 19 2.681 -3.875 -21.412 1.00 62.34 C ATOM 294 O GLN A 19 1.904 -4.570 -20.756 1.00 44.45 O ATOM 295 CB GLN A 19 1.920 -2.820 -23.549 1.00 33.12 C ATOM 296 CG GLN A 19 1.636 -1.688 -22.575 1.00 45.41 C ATOM 297 CD GLN A 19 2.802 -0.728 -22.441 1.00 43.10 C ATOM 298 OE1 GLN A 19 3.931 -1.048 -22.814 1.00 61.24 O ATOM 299 NE2 GLN A 19 2.535 0.458 -21.906 1.00 20.31 N ATOM 0 H GLN A 19 1.947 -5.897 -22.639 1.00 35.04 H new ATOM 0 HA GLN A 19 3.757 -3.896 -23.258 1.00 71.51 H new ATOM 0 HB2 GLN A 19 2.468 -2.424 -24.404 1.00 33.12 H new ATOM 0 HB3 GLN A 19 0.975 -3.208 -23.929 1.00 33.12 H new ATOM 0 HG2 GLN A 19 0.755 -1.139 -22.908 1.00 45.41 H new ATOM 0 HG3 GLN A 19 1.400 -2.106 -21.596 1.00 45.41 H new ATOM 0 HE21 GLN A 19 1.585 0.682 -21.610 1.00 20.31 H new ATOM 0 HE22 GLN A 19 3.280 1.145 -21.791 1.00 20.31 H new ATOM 308 N ARG A 20 3.525 -3.012 -20.857 1.00 43.24 N ATOM 309 CA ARG A 20 3.589 -2.827 -19.413 1.00 24.34 C ATOM 310 C ARG A 20 3.227 -1.395 -19.031 1.00 4.02 C ATOM 311 O ARG A 20 3.777 -0.438 -19.577 1.00 74.11 O ATOM 312 CB ARG A 20 4.989 -3.166 -18.895 1.00 74.23 C ATOM 313 CG ARG A 20 5.708 -1.984 -18.267 1.00 23.24 C ATOM 314 CD ARG A 20 7.034 -2.403 -17.651 1.00 2.23 C ATOM 315 NE ARG A 20 8.159 -1.668 -18.222 1.00 44.12 N ATOM 316 CZ ARG A 20 9.430 -1.939 -17.947 1.00 63.53 C ATOM 317 NH1 ARG A 20 9.736 -2.924 -17.114 1.00 31.23 N ATOM 318 NH2 ARG A 20 10.399 -1.226 -18.507 1.00 53.31 N ATOM 0 H ARG A 20 4.174 -2.430 -21.386 1.00 43.24 H new ATOM 0 HA ARG A 20 2.866 -3.501 -18.954 1.00 24.34 H new ATOM 0 HB2 ARG A 20 4.911 -3.966 -18.159 1.00 74.23 H new ATOM 0 HB3 ARG A 20 5.590 -3.549 -19.720 1.00 74.23 H new ATOM 0 HG2 ARG A 20 5.882 -1.219 -19.023 1.00 23.24 H new ATOM 0 HG3 ARG A 20 5.075 -1.536 -17.501 1.00 23.24 H new ATOM 0 HD2 ARG A 20 7.002 -2.237 -16.574 1.00 2.23 H new ATOM 0 HD3 ARG A 20 7.184 -3.472 -17.805 1.00 2.23 H new ATOM 0 HE ARG A 20 7.958 -0.904 -18.868 1.00 44.12 H new ATOM 0 HH11 ARG A 20 8.995 -3.476 -16.683 1.00 31.23 H new ATOM 0 HH12 ARG A 20 10.713 -3.130 -16.905 1.00 31.23 H new ATOM 0 HH21 ARG A 20 10.168 -0.468 -19.150 1.00 53.31 H new ATOM 0 HH22 ARG A 20 11.374 -1.436 -18.295 1.00 53.31 H new ATOM 332 N PHE A 21 2.299 -1.255 -18.090 1.00 62.51 N ATOM 333 CA PHE A 21 1.862 0.060 -17.636 1.00 64.31 C ATOM 334 C PHE A 21 2.629 0.486 -16.387 1.00 53.35 C ATOM 335 O PHE A 21 3.641 -0.117 -16.032 1.00 54.15 O ATOM 336 CB PHE A 21 0.360 0.050 -17.348 1.00 12.03 C ATOM 337 CG PHE A 21 -0.479 -0.284 -18.548 1.00 41.31 C ATOM 338 CD1 PHE A 21 -0.068 -1.253 -19.449 1.00 33.12 C ATOM 339 CD2 PHE A 21 -1.678 0.373 -18.776 1.00 62.41 C ATOM 340 CE1 PHE A 21 -0.838 -1.563 -20.554 1.00 41.14 C ATOM 341 CE2 PHE A 21 -2.452 0.067 -19.880 1.00 23.24 C ATOM 342 CZ PHE A 21 -2.031 -0.901 -20.770 1.00 62.25 C ATOM 0 H PHE A 21 1.835 -2.036 -17.627 1.00 62.51 H new ATOM 0 HA PHE A 21 2.067 0.778 -18.430 1.00 64.31 H new ATOM 0 HB2 PHE A 21 0.155 -0.673 -16.559 1.00 12.03 H new ATOM 0 HB3 PHE A 21 0.064 1.028 -16.969 1.00 12.03 H new ATOM 0 HD1 PHE A 21 0.865 -1.772 -19.286 1.00 33.12 H new ATOM 0 HD2 PHE A 21 -2.011 1.132 -18.084 1.00 62.41 H new ATOM 0 HE1 PHE A 21 -0.507 -2.322 -21.248 1.00 41.14 H new ATOM 0 HE2 PHE A 21 -3.385 0.585 -20.046 1.00 23.24 H new ATOM 0 HZ PHE A 21 -2.634 -1.140 -21.634 1.00 62.25 H new TER 352 PHE A 21