USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.87 K(o=-3,f=-7.6!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.42 X(o=-3,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 68:sc= 1.25 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.5 F(o=-2.3,f=-1.5) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 160:sc= -1.85 USER MOD Single : A 25 GLN : amide:sc= -2.69! C(o=-2.7!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.328 0.000 0.000 1.00 3.00 N ATOM 2 CA TYR A 1 2.093 0.001 -1.242 1.00 34.33 C ATOM 3 C TYR A 1 1.898 1.310 -2.000 1.00 70.15 C ATOM 4 O TYR A 1 0.781 1.817 -2.110 1.00 5.21 O ATOM 5 CB TYR A 1 1.676 -1.179 -2.122 1.00 41.31 C ATOM 6 CG TYR A 1 2.749 -2.234 -2.268 1.00 30.12 C ATOM 7 CD1 TYR A 1 3.928 -1.964 -2.952 1.00 71.31 C ATOM 8 CD2 TYR A 1 2.584 -3.501 -1.722 1.00 73.24 C ATOM 9 CE1 TYR A 1 4.911 -2.926 -3.088 1.00 53.54 C ATOM 10 CE2 TYR A 1 3.562 -4.468 -1.852 1.00 73.05 C ATOM 11 CZ TYR A 1 4.723 -4.176 -2.536 1.00 42.45 C ATOM 12 OH TYR A 1 5.699 -5.136 -2.669 1.00 62.45 O ATOM 0 H1 TYR A 1 1.476 -0.901 0.498 1.00 3.00 H new ATOM 0 H2 TYR A 1 1.644 0.786 0.603 1.00 3.00 H new ATOM 0 H3 TYR A 1 0.317 0.114 -0.215 1.00 3.00 H new ATOM 0 HA TYR A 1 3.149 -0.098 -0.990 1.00 34.33 H new ATOM 0 HB2 TYR A 1 0.782 -1.638 -1.700 1.00 41.31 H new ATOM 0 HB3 TYR A 1 1.407 -0.807 -3.111 1.00 41.31 H new ATOM 0 HD1 TYR A 1 4.079 -0.986 -3.385 1.00 71.31 H new ATOM 0 HD2 TYR A 1 1.675 -3.734 -1.187 1.00 73.24 H new ATOM 0 HE1 TYR A 1 5.821 -2.700 -3.624 1.00 53.54 H new ATOM 0 HE2 TYR A 1 3.418 -5.447 -1.420 1.00 73.05 H new ATOM 0 HH TYR A 1 5.411 -5.959 -2.222 1.00 62.45 H new ATOM 22 N TYR A 2 2.993 1.851 -2.523 1.00 54.12 N ATOM 23 CA TYR A 2 2.945 3.102 -3.271 1.00 15.13 C ATOM 24 C TYR A 2 2.960 2.840 -4.774 1.00 20.35 C ATOM 25 O TYR A 2 2.287 3.527 -5.543 1.00 5.13 O ATOM 26 CB TYR A 2 4.124 3.996 -2.886 1.00 3.33 C ATOM 27 CG TYR A 2 5.230 3.262 -2.161 1.00 72.45 C ATOM 28 CD1 TYR A 2 5.387 3.384 -0.786 1.00 73.22 C ATOM 29 CD2 TYR A 2 6.118 2.446 -2.852 1.00 51.41 C ATOM 30 CE1 TYR A 2 6.396 2.715 -0.120 1.00 54.12 C ATOM 31 CE2 TYR A 2 7.129 1.773 -2.194 1.00 73.13 C ATOM 32 CZ TYR A 2 7.264 1.911 -0.828 1.00 74.45 C ATOM 33 OH TYR A 2 8.270 1.242 -0.170 1.00 2.43 O ATOM 0 H TYR A 2 3.924 1.443 -2.443 1.00 54.12 H new ATOM 0 HA TYR A 2 2.014 3.611 -3.019 1.00 15.13 H new ATOM 0 HB2 TYR A 2 4.533 4.452 -3.788 1.00 3.33 H new ATOM 0 HB3 TYR A 2 3.763 4.807 -2.254 1.00 3.33 H new ATOM 0 HD1 TYR A 2 4.709 4.013 -0.228 1.00 73.22 H new ATOM 0 HD2 TYR A 2 6.016 2.336 -3.922 1.00 51.41 H new ATOM 0 HE1 TYR A 2 6.504 2.821 0.949 1.00 54.12 H new ATOM 0 HE2 TYR A 2 7.810 1.142 -2.746 1.00 73.13 H new ATOM 0 HH TYR A 2 8.791 0.719 -0.814 1.00 2.43 H new ATOM 43 N HIS A 3 3.732 1.839 -5.185 1.00 45.20 N ATOM 44 CA HIS A 3 3.836 1.483 -6.596 1.00 12.52 C ATOM 45 C HIS A 3 2.453 1.276 -7.206 1.00 61.44 C ATOM 46 O HIS A 3 2.287 1.329 -8.425 1.00 61.32 O ATOM 47 CB HIS A 3 4.676 0.217 -6.764 1.00 40.20 C ATOM 48 CG HIS A 3 5.609 0.269 -7.934 1.00 62.33 C ATOM 49 ND1 HIS A 3 5.712 1.162 -8.946 1.00 51.20 N flip ATOM 50 CD2 HIS A 3 6.584 -0.680 -8.162 1.00 74.44 C flip ATOM 51 CE1 HIS A 3 6.736 0.741 -9.758 1.00 15.45 C flip ATOM 52 NE2 HIS A 3 7.247 -0.372 -9.263 1.00 44.41 N flip ATOM 0 H HIS A 3 4.295 1.260 -4.561 1.00 45.20 H new ATOM 0 HA HIS A 3 4.325 2.305 -7.118 1.00 12.52 H new ATOM 0 HB2 HIS A 3 5.255 0.051 -5.855 1.00 40.20 H new ATOM 0 HB3 HIS A 3 4.010 -0.638 -6.878 1.00 40.20 H new ATOM 0 HD2 HIS A 3 6.776 -1.540 -7.538 1.00 74.44 H new ATOM 0 HE1 HIS A 3 7.070 1.239 -10.656 1.00 15.45 H new ATOM 0 HE2 HIS A 3 8.021 -0.903 -9.662 1.00 44.41 H new ATOM 60 N PHE A 4 1.464 1.038 -6.352 1.00 12.15 N ATOM 61 CA PHE A 4 0.096 0.820 -6.807 1.00 13.31 C ATOM 62 C PHE A 4 -0.433 2.045 -7.547 1.00 44.53 C ATOM 63 O PHE A 4 -1.441 1.972 -8.250 1.00 44.12 O ATOM 64 CB PHE A 4 -0.814 0.496 -5.620 1.00 40.20 C ATOM 65 CG PHE A 4 -1.412 -0.880 -5.681 1.00 61.34 C ATOM 66 CD1 PHE A 4 -0.607 -1.991 -5.876 1.00 75.41 C ATOM 67 CD2 PHE A 4 -2.779 -1.063 -5.545 1.00 4.11 C ATOM 68 CE1 PHE A 4 -1.154 -3.260 -5.933 1.00 15.43 C ATOM 69 CE2 PHE A 4 -3.331 -2.329 -5.600 1.00 52.52 C ATOM 70 CZ PHE A 4 -2.518 -3.428 -5.796 1.00 33.04 C ATOM 0 H PHE A 4 1.584 0.991 -5.340 1.00 12.15 H new ATOM 0 HA PHE A 4 0.100 -0.025 -7.495 1.00 13.31 H new ATOM 0 HB2 PHE A 4 -0.243 0.594 -4.697 1.00 40.20 H new ATOM 0 HB3 PHE A 4 -1.618 1.231 -5.577 1.00 40.20 H new ATOM 0 HD1 PHE A 4 0.460 -1.864 -5.985 1.00 75.41 H new ATOM 0 HD2 PHE A 4 -3.420 -0.207 -5.394 1.00 4.11 H new ATOM 0 HE1 PHE A 4 -0.516 -4.118 -6.084 1.00 15.43 H new ATOM 0 HE2 PHE A 4 -4.398 -2.459 -5.490 1.00 52.52 H new ATOM 0 HZ PHE A 4 -2.948 -4.418 -5.842 1.00 33.04 H new ATOM 80 N TRP A 5 0.255 3.170 -7.383 1.00 72.24 N ATOM 81 CA TRP A 5 -0.145 4.412 -8.035 1.00 61.25 C ATOM 82 C TRP A 5 0.017 4.309 -9.548 1.00 73.01 C ATOM 83 O TRP A 5 -0.782 4.860 -10.306 1.00 41.04 O ATOM 84 CB TRP A 5 0.682 5.582 -7.500 1.00 71.01 C ATOM 85 CG TRP A 5 2.090 5.599 -8.014 1.00 74.04 C ATOM 86 CD1 TRP A 5 2.950 4.541 -8.083 1.00 71.51 C ATOM 87 CD2 TRP A 5 2.800 6.730 -8.530 1.00 1.13 C ATOM 88 NE1 TRP A 5 4.152 4.946 -8.610 1.00 65.31 N ATOM 89 CE2 TRP A 5 4.086 6.284 -8.893 1.00 51.21 C ATOM 90 CE3 TRP A 5 2.475 8.076 -8.721 1.00 73.54 C ATOM 91 CZ2 TRP A 5 5.044 7.137 -9.435 1.00 54.21 C ATOM 92 CZ3 TRP A 5 3.426 8.921 -9.259 1.00 65.12 C ATOM 93 CH2 TRP A 5 4.698 8.449 -9.612 1.00 1.43 C ATOM 0 H TRP A 5 1.092 3.247 -6.805 1.00 72.24 H new ATOM 0 HA TRP A 5 -1.197 4.588 -7.812 1.00 61.25 H new ATOM 0 HB2 TRP A 5 0.193 6.517 -7.771 1.00 71.01 H new ATOM 0 HB3 TRP A 5 0.701 5.536 -6.411 1.00 71.01 H new ATOM 0 HD1 TRP A 5 2.719 3.534 -7.769 1.00 71.51 H new ATOM 0 HE1 TRP A 5 4.963 4.347 -8.765 1.00 65.31 H new ATOM 0 HE3 TRP A 5 1.498 8.449 -8.453 1.00 73.54 H new ATOM 0 HZ2 TRP A 5 6.025 6.776 -9.706 1.00 54.21 H new ATOM 0 HZ3 TRP A 5 3.186 9.963 -9.410 1.00 65.12 H new ATOM 0 HH2 TRP A 5 5.419 9.135 -10.032 1.00 1.43 H new ATOM 104 N HIS A 6 1.054 3.600 -9.981 1.00 44.13 N ATOM 105 CA HIS A 6 1.320 3.425 -11.405 1.00 34.21 C ATOM 106 C HIS A 6 1.077 1.979 -11.829 1.00 14.42 C ATOM 107 O HIS A 6 0.565 1.720 -12.918 1.00 65.42 O ATOM 108 CB HIS A 6 2.758 3.829 -11.731 1.00 14.31 C ATOM 109 CG HIS A 6 2.858 5.092 -12.530 1.00 60.23 C ATOM 110 ND1 HIS A 6 3.304 5.123 -13.835 1.00 2.23 N ATOM 111 CD2 HIS A 6 2.565 6.372 -12.204 1.00 1.35 C ATOM 112 CE1 HIS A 6 3.283 6.369 -14.275 1.00 61.40 C ATOM 113 NE2 HIS A 6 2.838 7.146 -13.305 1.00 10.24 N ATOM 0 H HIS A 6 1.724 3.137 -9.367 1.00 44.13 H new ATOM 0 HA HIS A 6 0.636 4.068 -11.959 1.00 34.21 H new ATOM 0 HB2 HIS A 6 3.312 3.952 -10.800 1.00 14.31 H new ATOM 0 HB3 HIS A 6 3.238 3.021 -12.283 1.00 14.31 H new ATOM 0 HD2 HIS A 6 2.187 6.720 -11.254 1.00 1.35 H new ATOM 0 HE1 HIS A 6 3.580 6.696 -15.261 1.00 61.40 H new ATOM 0 HE2 HIS A 6 2.717 8.157 -13.364 1.00 10.24 H new ATOM 121 N ARG A 7 1.447 1.043 -10.961 1.00 40.23 N ATOM 122 CA ARG A 7 1.271 -0.376 -11.247 1.00 1.40 C ATOM 123 C ARG A 7 -0.203 -0.765 -11.182 1.00 1.42 C ATOM 124 O ARG A 7 -0.803 -1.133 -12.190 1.00 74.42 O ATOM 125 CB ARG A 7 2.077 -1.220 -10.258 1.00 73.43 C ATOM 126 CG ARG A 7 3.546 -0.837 -10.186 1.00 32.33 C ATOM 127 CD ARG A 7 4.325 -1.391 -11.368 1.00 40.04 C ATOM 128 NE ARG A 7 4.442 -2.846 -11.314 1.00 52.31 N ATOM 129 CZ ARG A 7 5.090 -3.565 -12.223 1.00 73.45 C ATOM 130 NH1 ARG A 7 5.676 -2.968 -13.251 1.00 44.05 N ATOM 131 NH2 ARG A 7 5.152 -4.886 -12.105 1.00 42.51 N ATOM 0 H ARG A 7 1.870 1.241 -10.054 1.00 40.23 H new ATOM 0 HA ARG A 7 1.634 -0.566 -12.257 1.00 1.40 H new ATOM 0 HB2 ARG A 7 1.636 -1.122 -9.266 1.00 73.43 H new ATOM 0 HB3 ARG A 7 1.997 -2.270 -10.540 1.00 73.43 H new ATOM 0 HG2 ARG A 7 3.639 0.249 -10.164 1.00 32.33 H new ATOM 0 HG3 ARG A 7 3.976 -1.213 -9.257 1.00 32.33 H new ATOM 0 HD2 ARG A 7 3.831 -1.101 -12.295 1.00 40.04 H new ATOM 0 HD3 ARG A 7 5.321 -0.948 -11.386 1.00 40.04 H new ATOM 0 HE ARG A 7 4.002 -3.337 -10.535 1.00 52.31 H new ATOM 0 HH11 ARG A 7 5.630 -1.953 -13.346 1.00 44.05 H new ATOM 0 HH12 ARG A 7 6.173 -3.523 -13.948 1.00 44.05 H new ATOM 0 HH21 ARG A 7 4.702 -5.349 -11.316 1.00 42.51 H new ATOM 0 HH22 ARG A 7 5.650 -5.438 -12.804 1.00 42.51 H new ATOM 145 N GLY A 8 -0.780 -0.680 -9.987 1.00 0.22 N ATOM 146 CA GLY A 8 -2.178 -1.027 -9.812 1.00 12.30 C ATOM 147 C GLY A 8 -3.094 -0.211 -10.703 1.00 2.33 C ATOM 148 O GLY A 8 -4.231 -0.603 -10.962 1.00 73.42 O ATOM 0 H GLY A 8 -0.304 -0.377 -9.137 1.00 0.22 H new ATOM 0 HA2 GLY A 8 -2.316 -2.087 -10.028 1.00 12.30 H new ATOM 0 HA3 GLY A 8 -2.459 -0.874 -8.770 1.00 12.30 H new ATOM 152 N VAL A 9 -2.598 0.930 -11.172 1.00 11.14 N ATOM 153 CA VAL A 9 -3.380 1.804 -12.038 1.00 44.40 C ATOM 154 C VAL A 9 -3.147 1.472 -13.508 1.00 13.13 C ATOM 155 O VAL A 9 -3.889 1.921 -14.383 1.00 3.24 O ATOM 156 CB VAL A 9 -3.035 3.286 -11.798 1.00 14.44 C ATOM 157 CG1 VAL A 9 -3.917 4.185 -12.651 1.00 74.11 C ATOM 158 CG2 VAL A 9 -3.176 3.633 -10.323 1.00 23.10 C ATOM 0 H VAL A 9 -1.659 1.270 -10.967 1.00 11.14 H new ATOM 0 HA VAL A 9 -4.429 1.638 -11.792 1.00 44.40 H new ATOM 0 HB VAL A 9 -1.998 3.451 -12.090 1.00 14.44 H new ATOM 0 HG11 VAL A 9 -3.659 5.228 -12.468 1.00 74.11 H new ATOM 0 HG12 VAL A 9 -3.762 3.953 -13.705 1.00 74.11 H new ATOM 0 HG13 VAL A 9 -4.963 4.020 -12.393 1.00 74.11 H new ATOM 0 HG21 VAL A 9 -2.929 4.684 -10.171 1.00 23.10 H new ATOM 0 HG22 VAL A 9 -4.202 3.452 -10.003 1.00 23.10 H new ATOM 0 HG23 VAL A 9 -2.498 3.012 -9.737 1.00 23.10 H new ATOM 168 N THR A 10 -2.112 0.681 -13.774 1.00 13.14 N ATOM 169 CA THR A 10 -1.781 0.288 -15.137 1.00 51.44 C ATOM 170 C THR A 10 -2.975 -0.359 -15.828 1.00 75.45 C ATOM 171 O THR A 10 -3.023 -0.448 -17.056 1.00 34.04 O ATOM 172 CB THR A 10 -0.592 -0.691 -15.167 1.00 52.51 C ATOM 173 OG1 THR A 10 0.033 -0.663 -16.455 1.00 4.41 O ATOM 174 CG2 THR A 10 -1.049 -2.107 -14.850 1.00 51.52 C ATOM 0 H THR A 10 -1.489 0.300 -13.062 1.00 13.14 H new ATOM 0 HA THR A 10 -1.506 1.198 -15.670 1.00 51.44 H new ATOM 0 HB THR A 10 0.126 -0.380 -14.408 1.00 52.51 H new ATOM 0 HG1 THR A 10 0.789 -1.287 -16.466 1.00 4.41 H new ATOM 0 HG21 THR A 10 -0.192 -2.780 -14.877 1.00 51.52 H new ATOM 0 HG22 THR A 10 -1.498 -2.131 -13.857 1.00 51.52 H new ATOM 0 HG23 THR A 10 -1.785 -2.426 -15.588 1.00 51.52 H new ATOM 182 N LYS A 11 -3.940 -0.811 -15.034 1.00 24.05 N ATOM 183 CA LYS A 11 -5.136 -1.450 -15.568 1.00 54.42 C ATOM 184 C LYS A 11 -5.838 -0.538 -16.570 1.00 31.01 C ATOM 185 O LYS A 11 -6.297 -0.990 -17.619 1.00 34.11 O ATOM 186 CB LYS A 11 -6.097 -1.812 -14.433 1.00 25.01 C ATOM 187 CG LYS A 11 -7.464 -1.163 -14.562 1.00 61.42 C ATOM 188 CD LYS A 11 -8.394 -1.594 -13.441 1.00 22.45 C ATOM 189 CE LYS A 11 -9.662 -0.756 -13.415 1.00 54.30 C ATOM 190 NZ LYS A 11 -10.576 -1.166 -12.313 1.00 54.31 N ATOM 0 H LYS A 11 -3.916 -0.746 -14.016 1.00 24.05 H new ATOM 0 HA LYS A 11 -4.831 -2.361 -16.082 1.00 54.42 H new ATOM 0 HB2 LYS A 11 -6.220 -2.895 -14.404 1.00 25.01 H new ATOM 0 HB3 LYS A 11 -5.652 -1.516 -13.483 1.00 25.01 H new ATOM 0 HG2 LYS A 11 -7.355 -0.078 -14.549 1.00 61.42 H new ATOM 0 HG3 LYS A 11 -7.904 -1.428 -15.523 1.00 61.42 H new ATOM 0 HD2 LYS A 11 -8.654 -2.645 -13.567 1.00 22.45 H new ATOM 0 HD3 LYS A 11 -7.878 -1.505 -12.485 1.00 22.45 H new ATOM 0 HE2 LYS A 11 -9.400 0.295 -13.297 1.00 54.30 H new ATOM 0 HE3 LYS A 11 -10.179 -0.850 -14.370 1.00 54.30 H new ATOM 0 HZ1 LYS A 11 -11.429 -0.571 -12.330 1.00 54.31 H new ATOM 0 HZ2 LYS A 11 -10.847 -2.162 -12.439 1.00 54.31 H new ATOM 0 HZ3 LYS A 11 -10.092 -1.052 -11.400 1.00 54.31 H new ATOM 204 N ARG A 12 -5.916 0.747 -16.240 1.00 41.13 N ATOM 205 CA ARG A 12 -6.561 1.722 -17.112 1.00 32.44 C ATOM 206 C ARG A 12 -5.610 2.180 -18.213 1.00 60.01 C ATOM 207 O ARG A 12 -6.042 2.674 -19.254 1.00 51.05 O ATOM 208 CB ARG A 12 -7.037 2.928 -16.299 1.00 61.44 C ATOM 209 CG ARG A 12 -6.024 4.059 -16.239 1.00 42.11 C ATOM 210 CD ARG A 12 -6.089 4.795 -14.910 1.00 53.20 C ATOM 211 NE ARG A 12 -7.087 5.862 -14.924 1.00 22.13 N ATOM 212 CZ ARG A 12 -7.090 6.876 -14.065 1.00 74.25 C ATOM 213 NH1 ARG A 12 -6.154 6.961 -13.131 1.00 30.44 N ATOM 214 NH2 ARG A 12 -8.032 7.808 -14.142 1.00 23.12 N ATOM 0 H ARG A 12 -5.541 1.137 -15.376 1.00 41.13 H new ATOM 0 HA ARG A 12 -7.423 1.243 -17.577 1.00 32.44 H new ATOM 0 HB2 ARG A 12 -7.964 3.304 -16.732 1.00 61.44 H new ATOM 0 HB3 ARG A 12 -7.267 2.604 -15.284 1.00 61.44 H new ATOM 0 HG2 ARG A 12 -5.021 3.659 -16.386 1.00 42.11 H new ATOM 0 HG3 ARG A 12 -6.210 4.759 -17.053 1.00 42.11 H new ATOM 0 HD2 ARG A 12 -6.325 4.088 -14.115 1.00 53.20 H new ATOM 0 HD3 ARG A 12 -5.110 5.217 -14.681 1.00 53.20 H new ATOM 0 HE ARG A 12 -7.821 5.827 -15.631 1.00 22.13 H new ATOM 0 HH11 ARG A 12 -5.428 6.247 -13.070 1.00 30.44 H new ATOM 0 HH12 ARG A 12 -6.159 7.741 -12.473 1.00 30.44 H new ATOM 0 HH21 ARG A 12 -8.753 7.746 -14.860 1.00 23.12 H new ATOM 0 HH22 ARG A 12 -8.034 8.586 -13.483 1.00 23.12 H new ATOM 228 N SER A 13 -4.313 2.013 -17.975 1.00 41.02 N ATOM 229 CA SER A 13 -3.300 2.413 -18.945 1.00 11.51 C ATOM 230 C SER A 13 -3.067 1.311 -19.973 1.00 65.11 C ATOM 231 O SER A 13 -2.524 1.556 -21.051 1.00 43.03 O ATOM 232 CB SER A 13 -1.988 2.750 -18.234 1.00 21.21 C ATOM 233 OG SER A 13 -0.892 2.692 -19.131 1.00 75.01 O ATOM 0 H SER A 13 -3.939 1.604 -17.119 1.00 41.02 H new ATOM 0 HA SER A 13 -3.661 3.300 -19.466 1.00 11.51 H new ATOM 0 HB2 SER A 13 -2.053 3.747 -17.798 1.00 21.21 H new ATOM 0 HB3 SER A 13 -1.827 2.052 -17.412 1.00 21.21 H new ATOM 0 HG SER A 13 -0.066 2.913 -18.653 1.00 75.01 H new ATOM 239 N LEU A 14 -3.480 0.095 -19.632 1.00 11.50 N ATOM 240 CA LEU A 14 -3.317 -1.047 -20.524 1.00 42.15 C ATOM 241 C LEU A 14 -4.618 -1.355 -21.259 1.00 1.34 C ATOM 242 O LEU A 14 -4.604 -1.817 -22.399 1.00 73.13 O ATOM 243 CB LEU A 14 -2.861 -2.275 -19.735 1.00 5.02 C ATOM 244 CG LEU A 14 -3.828 -2.782 -18.665 1.00 21.41 C ATOM 245 CD1 LEU A 14 -4.822 -3.764 -19.266 1.00 51.43 C ATOM 246 CD2 LEU A 14 -3.064 -3.429 -17.519 1.00 21.52 C ATOM 0 H LEU A 14 -3.930 -0.125 -18.744 1.00 11.50 H new ATOM 0 HA LEU A 14 -2.556 -0.794 -21.262 1.00 42.15 H new ATOM 0 HB2 LEU A 14 -2.673 -3.085 -20.439 1.00 5.02 H new ATOM 0 HB3 LEU A 14 -1.910 -2.042 -19.256 1.00 5.02 H new ATOM 0 HG LEU A 14 -4.382 -1.930 -18.271 1.00 21.41 H new ATOM 0 HD11 LEU A 14 -5.502 -4.114 -18.490 1.00 51.43 H new ATOM 0 HD12 LEU A 14 -5.392 -3.269 -20.052 1.00 51.43 H new ATOM 0 HD13 LEU A 14 -4.285 -4.613 -19.688 1.00 51.43 H new ATOM 0 HD21 LEU A 14 -3.768 -3.784 -16.767 1.00 21.52 H new ATOM 0 HD22 LEU A 14 -2.483 -4.270 -17.898 1.00 21.52 H new ATOM 0 HD23 LEU A 14 -2.392 -2.697 -17.070 1.00 21.52 H new ATOM 258 N SER A 15 -5.741 -1.093 -20.597 1.00 62.21 N ATOM 259 CA SER A 15 -7.051 -1.344 -21.186 1.00 40.31 C ATOM 260 C SER A 15 -6.998 -1.212 -22.705 1.00 41.01 C ATOM 261 O SER A 15 -7.305 -2.146 -23.446 1.00 24.30 O ATOM 262 CB SER A 15 -8.085 -0.372 -20.614 1.00 41.23 C ATOM 263 OG SER A 15 -7.474 0.576 -19.756 1.00 40.12 O ATOM 0 H SER A 15 -5.770 -0.707 -19.653 1.00 62.21 H new ATOM 0 HA SER A 15 -7.345 -2.364 -20.937 1.00 40.31 H new ATOM 0 HB2 SER A 15 -8.593 0.144 -21.429 1.00 41.23 H new ATOM 0 HB3 SER A 15 -8.846 -0.927 -20.065 1.00 41.23 H new ATOM 0 HG SER A 15 -8.060 1.356 -19.660 1.00 40.12 H new ATOM 269 N PRO A 16 -6.599 -0.023 -23.181 1.00 72.25 N ATOM 270 CA PRO A 16 -6.496 0.260 -24.616 1.00 5.40 C ATOM 271 C PRO A 16 -5.349 -0.499 -25.276 1.00 12.44 C ATOM 272 O PRO A 16 -4.458 0.102 -25.876 1.00 43.41 O ATOM 273 CB PRO A 16 -6.235 1.768 -24.662 1.00 1.15 C ATOM 274 CG PRO A 16 -5.604 2.083 -23.349 1.00 52.32 C ATOM 275 CD PRO A 16 -6.218 1.135 -22.356 1.00 52.44 C ATOM 0 HA PRO A 16 -7.390 -0.049 -25.157 1.00 5.40 H new ATOM 0 HB2 PRO A 16 -5.577 2.031 -25.491 1.00 1.15 H new ATOM 0 HB3 PRO A 16 -7.161 2.326 -24.800 1.00 1.15 H new ATOM 0 HG2 PRO A 16 -4.523 1.954 -23.395 1.00 52.32 H new ATOM 0 HG3 PRO A 16 -5.789 3.119 -23.066 1.00 52.32 H new ATOM 0 HD2 PRO A 16 -5.510 0.857 -21.575 1.00 52.44 H new ATOM 0 HD3 PRO A 16 -7.082 1.577 -21.860 1.00 52.44 H new ATOM 283 N HIS A 17 -5.378 -1.823 -25.161 1.00 14.44 N ATOM 284 CA HIS A 17 -4.341 -2.664 -25.747 1.00 54.03 C ATOM 285 C HIS A 17 -4.944 -3.934 -26.341 1.00 44.34 C ATOM 286 O HIS A 17 -6.162 -4.053 -26.469 1.00 72.31 O ATOM 287 CB HIS A 17 -3.293 -3.027 -24.695 1.00 14.32 C ATOM 288 CG HIS A 17 -3.742 -4.095 -23.746 1.00 33.01 C ATOM 289 ND1 HIS A 17 -2.868 -4.940 -23.096 1.00 21.21 N ATOM 290 CD2 HIS A 17 -4.982 -4.452 -23.337 1.00 73.12 C ATOM 291 CE1 HIS A 17 -3.551 -5.772 -22.330 1.00 23.13 C ATOM 292 NE2 HIS A 17 -4.836 -5.497 -22.458 1.00 11.53 N ATOM 0 H HIS A 17 -6.108 -2.336 -24.667 1.00 14.44 H new ATOM 0 HA HIS A 17 -3.861 -2.101 -26.547 1.00 54.03 H new ATOM 0 HB2 HIS A 17 -2.385 -3.358 -25.198 1.00 14.32 H new ATOM 0 HB3 HIS A 17 -3.035 -2.133 -24.127 1.00 14.32 H new ATOM 0 HD1 HIS A 17 -1.853 -4.925 -23.192 1.00 21.21 H new ATOM 0 HD2 HIS A 17 -5.913 -3.999 -23.645 1.00 73.12 H new ATOM 0 HE1 HIS A 17 -3.130 -6.546 -21.705 1.00 23.13 H new ATOM 300 N ARG A 18 -4.082 -4.878 -26.703 1.00 62.35 N ATOM 301 CA ARG A 18 -4.529 -6.138 -27.286 1.00 2.21 C ATOM 302 C ARG A 18 -5.654 -6.751 -26.458 1.00 13.34 C ATOM 303 O ARG A 18 -5.437 -7.289 -25.372 1.00 10.33 O ATOM 304 CB ARG A 18 -3.361 -7.121 -27.386 1.00 31.02 C ATOM 305 CG ARG A 18 -2.576 -7.004 -28.682 1.00 22.31 C ATOM 306 CD ARG A 18 -1.686 -8.217 -28.905 1.00 4.20 C ATOM 307 NE ARG A 18 -0.752 -8.015 -30.010 1.00 11.32 N ATOM 308 CZ ARG A 18 0.333 -7.253 -29.925 1.00 53.32 C ATOM 309 NH1 ARG A 18 0.619 -6.625 -28.793 1.00 42.32 N ATOM 310 NH2 ARG A 18 1.134 -7.118 -30.974 1.00 71.24 N ATOM 0 H ARG A 18 -3.070 -4.795 -26.603 1.00 62.35 H new ATOM 0 HA ARG A 18 -4.908 -5.932 -28.287 1.00 2.21 H new ATOM 0 HB2 ARG A 18 -2.686 -6.957 -26.546 1.00 31.02 H new ATOM 0 HB3 ARG A 18 -3.744 -8.137 -27.293 1.00 31.02 H new ATOM 0 HG2 ARG A 18 -3.267 -6.899 -29.519 1.00 22.31 H new ATOM 0 HG3 ARG A 18 -1.965 -6.102 -28.658 1.00 22.31 H new ATOM 0 HD2 ARG A 18 -1.128 -8.430 -27.993 1.00 4.20 H new ATOM 0 HD3 ARG A 18 -2.307 -9.089 -29.110 1.00 4.20 H new ATOM 0 HE ARG A 18 -0.943 -8.485 -30.895 1.00 11.32 H new ATOM 0 HH11 ARG A 18 0.005 -6.726 -27.985 1.00 42.32 H new ATOM 0 HH12 ARG A 18 1.453 -6.041 -28.731 1.00 42.32 H new ATOM 0 HH21 ARG A 18 0.917 -7.599 -31.847 1.00 71.24 H new ATOM 0 HH22 ARG A 18 1.967 -6.533 -30.908 1.00 71.24 H new ATOM 324 N PRO A 19 -6.887 -6.668 -26.980 1.00 42.14 N ATOM 325 CA PRO A 19 -8.071 -7.209 -26.306 1.00 43.30 C ATOM 326 C PRO A 19 -8.078 -8.733 -26.281 1.00 24.32 C ATOM 327 O PRO A 19 -8.989 -9.350 -25.729 1.00 72.24 O ATOM 328 CB PRO A 19 -9.232 -6.683 -27.153 1.00 14.44 C ATOM 329 CG PRO A 19 -8.645 -6.457 -28.503 1.00 73.11 C ATOM 330 CD PRO A 19 -7.219 -6.040 -28.270 1.00 73.44 C ATOM 0 HA PRO A 19 -8.118 -6.908 -25.260 1.00 43.30 H new ATOM 0 HB2 PRO A 19 -10.050 -7.402 -27.193 1.00 14.44 H new ATOM 0 HB3 PRO A 19 -9.638 -5.760 -26.738 1.00 14.44 H new ATOM 0 HG2 PRO A 19 -8.693 -7.364 -29.106 1.00 73.11 H new ATOM 0 HG3 PRO A 19 -9.194 -5.686 -29.043 1.00 73.11 H new ATOM 0 HD2 PRO A 19 -6.563 -6.389 -29.067 1.00 73.44 H new ATOM 0 HD3 PRO A 19 -7.119 -4.955 -28.227 1.00 73.44 H new ATOM 338 N ARG A 20 -7.056 -9.335 -26.881 1.00 24.15 N ATOM 339 CA ARG A 20 -6.945 -10.788 -26.927 1.00 70.11 C ATOM 340 C ARG A 20 -6.831 -11.370 -25.521 1.00 40.11 C ATOM 341 O ARG A 20 -7.723 -12.081 -25.058 1.00 30.41 O ATOM 342 CB ARG A 20 -5.732 -11.202 -27.762 1.00 2.02 C ATOM 343 CG ARG A 20 -5.055 -12.469 -27.266 1.00 71.50 C ATOM 344 CD ARG A 20 -4.293 -13.167 -28.382 1.00 20.12 C ATOM 345 NE ARG A 20 -4.661 -14.576 -28.499 1.00 13.53 N ATOM 346 CZ ARG A 20 -5.781 -14.997 -29.075 1.00 53.24 C ATOM 347 NH1 ARG A 20 -6.638 -14.123 -29.585 1.00 43.44 N ATOM 348 NH2 ARG A 20 -6.046 -16.295 -29.143 1.00 72.22 N ATOM 0 H ARG A 20 -6.293 -8.839 -27.342 1.00 24.15 H new ATOM 0 HA ARG A 20 -7.849 -11.181 -27.392 1.00 70.11 H new ATOM 0 HB2 ARG A 20 -6.046 -11.349 -28.795 1.00 2.02 H new ATOM 0 HB3 ARG A 20 -5.007 -10.389 -27.762 1.00 2.02 H new ATOM 0 HG2 ARG A 20 -4.370 -12.223 -26.455 1.00 71.50 H new ATOM 0 HG3 ARG A 20 -5.804 -13.147 -26.856 1.00 71.50 H new ATOM 0 HD2 ARG A 20 -4.491 -12.661 -29.327 1.00 20.12 H new ATOM 0 HD3 ARG A 20 -3.222 -13.086 -28.195 1.00 20.12 H new ATOM 0 HE ARG A 20 -4.023 -15.274 -28.117 1.00 13.53 H new ATOM 0 HH11 ARG A 20 -6.438 -13.124 -29.536 1.00 43.44 H new ATOM 0 HH12 ARG A 20 -7.497 -14.450 -30.027 1.00 43.44 H new ATOM 0 HH21 ARG A 20 -5.389 -16.971 -28.753 1.00 72.22 H new ATOM 0 HH22 ARG A 20 -6.907 -16.617 -29.586 1.00 72.22 H new ATOM 362 N HIS A 21 -5.727 -11.063 -24.847 1.00 32.11 N ATOM 363 CA HIS A 21 -5.496 -11.555 -23.493 1.00 72.55 C ATOM 364 C HIS A 21 -6.106 -10.612 -22.461 1.00 31.42 C ATOM 365 O HIS A 21 -6.231 -10.959 -21.286 1.00 74.55 O ATOM 366 CB HIS A 21 -3.998 -11.714 -23.234 1.00 43.15 C ATOM 367 CG HIS A 21 -3.243 -10.420 -23.272 1.00 34.51 C ATOM 368 ND1 HIS A 21 -2.009 -10.252 -22.682 1.00 24.12 N ATOM 369 CD2 HIS A 21 -3.555 -9.230 -23.835 1.00 51.21 C ATOM 370 CE1 HIS A 21 -1.594 -9.013 -22.879 1.00 32.31 C ATOM 371 NE2 HIS A 21 -2.514 -8.372 -23.577 1.00 33.14 N ATOM 0 H HIS A 21 -4.979 -10.476 -25.216 1.00 32.11 H new ATOM 0 HA HIS A 21 -5.978 -12.528 -23.399 1.00 72.55 H new ATOM 0 HB2 HIS A 21 -3.854 -12.181 -22.260 1.00 43.15 H new ATOM 0 HB3 HIS A 21 -3.579 -12.392 -23.978 1.00 43.15 H new ATOM 0 HD1 HIS A 21 -1.496 -10.972 -22.173 1.00 24.12 H new ATOM 0 HD2 HIS A 21 -4.455 -8.998 -24.385 1.00 51.21 H new ATOM 0 HE1 HIS A 21 -0.661 -8.596 -22.529 1.00 32.31 H new ATOM 379 N SER A 22 -6.483 -9.418 -22.907 1.00 22.24 N ATOM 380 CA SER A 22 -7.075 -8.423 -22.020 1.00 72.32 C ATOM 381 C SER A 22 -8.215 -9.030 -21.207 1.00 24.10 C ATOM 382 O SER A 22 -8.547 -8.544 -20.126 1.00 32.53 O ATOM 383 CB SER A 22 -7.589 -7.231 -22.829 1.00 14.33 C ATOM 384 OG SER A 22 -7.522 -6.034 -22.072 1.00 33.50 O ATOM 0 H SER A 22 -6.389 -9.116 -23.877 1.00 22.24 H new ATOM 0 HA SER A 22 -6.303 -8.080 -21.331 1.00 72.32 H new ATOM 0 HB2 SER A 22 -6.999 -7.123 -23.739 1.00 14.33 H new ATOM 0 HB3 SER A 22 -8.619 -7.413 -23.137 1.00 14.33 H new ATOM 0 HG SER A 22 -6.584 -5.796 -21.918 1.00 33.50 H new ATOM 390 N ARG A 23 -8.809 -10.095 -21.736 1.00 2.23 N ATOM 391 CA ARG A 23 -9.912 -10.768 -21.061 1.00 22.14 C ATOM 392 C ARG A 23 -9.417 -11.520 -19.828 1.00 53.51 C ATOM 393 O ARG A 23 -10.159 -11.706 -18.862 1.00 61.25 O ATOM 394 CB ARG A 23 -10.607 -11.738 -22.017 1.00 55.05 C ATOM 395 CG ARG A 23 -11.517 -11.053 -23.024 1.00 41.14 C ATOM 396 CD ARG A 23 -11.995 -12.023 -24.094 1.00 2.05 C ATOM 397 NE ARG A 23 -10.882 -12.657 -24.794 1.00 65.32 N ATOM 398 CZ ARG A 23 -11.025 -13.685 -25.624 1.00 10.03 C ATOM 399 NH1 ARG A 23 -12.228 -14.191 -25.855 1.00 74.22 N ATOM 400 NH2 ARG A 23 -9.963 -14.208 -26.224 1.00 15.11 N ATOM 0 H ARG A 23 -8.545 -10.510 -22.630 1.00 2.23 H new ATOM 0 HA ARG A 23 -10.626 -10.009 -20.741 1.00 22.14 H new ATOM 0 HB2 ARG A 23 -9.851 -12.310 -22.554 1.00 55.05 H new ATOM 0 HB3 ARG A 23 -11.193 -12.450 -21.436 1.00 55.05 H new ATOM 0 HG2 ARG A 23 -12.377 -10.627 -22.508 1.00 41.14 H new ATOM 0 HG3 ARG A 23 -10.985 -10.226 -23.493 1.00 41.14 H new ATOM 0 HD2 ARG A 23 -12.619 -12.790 -23.635 1.00 2.05 H new ATOM 0 HD3 ARG A 23 -12.619 -11.492 -24.812 1.00 2.05 H new ATOM 0 HE ARG A 23 -9.943 -12.291 -24.638 1.00 65.32 H new ATOM 0 HH11 ARG A 23 -13.046 -13.791 -25.395 1.00 74.22 H new ATOM 0 HH12 ARG A 23 -12.336 -14.980 -26.492 1.00 74.22 H new ATOM 0 HH21 ARG A 23 -9.036 -13.821 -26.048 1.00 15.11 H new ATOM 0 HH22 ARG A 23 -10.074 -14.997 -26.861 1.00 15.11 H new ATOM 414 N LEU A 24 -8.161 -11.949 -19.868 1.00 61.01 N ATOM 415 CA LEU A 24 -7.567 -12.681 -18.755 1.00 3.11 C ATOM 416 C LEU A 24 -6.728 -11.755 -17.880 1.00 43.22 C ATOM 417 O LEU A 24 -6.355 -12.111 -16.763 1.00 23.11 O ATOM 418 CB LEU A 24 -6.702 -13.829 -19.278 1.00 21.45 C ATOM 419 CG LEU A 24 -7.081 -14.384 -20.651 1.00 52.11 C ATOM 420 CD1 LEU A 24 -5.931 -15.186 -21.239 1.00 44.34 C ATOM 421 CD2 LEU A 24 -8.335 -15.240 -20.553 1.00 32.42 C ATOM 0 H LEU A 24 -7.534 -11.803 -20.659 1.00 61.01 H new ATOM 0 HA LEU A 24 -8.375 -13.090 -18.149 1.00 3.11 H new ATOM 0 HB2 LEU A 24 -5.668 -13.488 -19.319 1.00 21.45 H new ATOM 0 HB3 LEU A 24 -6.740 -14.644 -18.556 1.00 21.45 H new ATOM 0 HG LEU A 24 -7.289 -13.545 -21.315 1.00 52.11 H new ATOM 0 HD11 LEU A 24 -6.220 -15.573 -22.216 1.00 44.34 H new ATOM 0 HD12 LEU A 24 -5.057 -14.544 -21.347 1.00 44.34 H new ATOM 0 HD13 LEU A 24 -5.691 -16.017 -20.576 1.00 44.34 H new ATOM 0 HD21 LEU A 24 -8.590 -15.627 -21.540 1.00 32.42 H new ATOM 0 HD22 LEU A 24 -8.155 -16.072 -19.873 1.00 32.42 H new ATOM 0 HD23 LEU A 24 -9.160 -14.635 -20.176 1.00 32.42 H new ATOM 433 N GLN A 25 -6.437 -10.565 -18.396 1.00 40.11 N ATOM 434 CA GLN A 25 -5.643 -9.587 -17.661 1.00 34.33 C ATOM 435 C GLN A 25 -6.536 -8.694 -16.806 1.00 11.13 C ATOM 436 O GLN A 25 -6.183 -8.343 -15.680 1.00 33.14 O ATOM 437 CB GLN A 25 -4.824 -8.733 -18.629 1.00 4.42 C ATOM 438 CG GLN A 25 -5.073 -7.240 -18.484 1.00 34.11 C ATOM 439 CD GLN A 25 -4.534 -6.682 -17.182 1.00 11.23 C ATOM 440 OE1 GLN A 25 -3.399 -6.963 -16.795 1.00 52.53 O ATOM 441 NE2 GLN A 25 -5.347 -5.886 -16.497 1.00 0.12 N ATOM 0 H GLN A 25 -6.739 -10.255 -19.320 1.00 40.11 H new ATOM 0 HA GLN A 25 -4.964 -10.128 -17.002 1.00 34.33 H new ATOM 0 HB2 GLN A 25 -3.764 -8.933 -18.470 1.00 4.42 H new ATOM 0 HB3 GLN A 25 -5.055 -9.034 -19.651 1.00 4.42 H new ATOM 0 HG2 GLN A 25 -4.609 -6.715 -19.319 1.00 34.11 H new ATOM 0 HG3 GLN A 25 -6.144 -7.047 -18.542 1.00 34.11 H new ATOM 0 HE21 GLN A 25 -6.280 -5.680 -16.855 1.00 0.12 H new ATOM 0 HE22 GLN A 25 -5.039 -5.481 -15.613 1.00 0.12 H new ATOM 450 N ARG A 26 -7.693 -8.329 -17.348 1.00 71.13 N ATOM 451 CA ARG A 26 -8.636 -7.475 -16.636 1.00 25.15 C ATOM 452 C ARG A 26 -8.930 -8.032 -15.246 1.00 3.45 C ATOM 453 O ARG A 26 -9.991 -7.777 -14.676 1.00 73.24 O ATOM 454 CB ARG A 26 -9.937 -7.342 -17.429 1.00 44.20 C ATOM 455 CG ARG A 26 -10.301 -5.905 -17.765 1.00 44.22 C ATOM 456 CD ARG A 26 -11.411 -5.386 -16.864 1.00 45.04 C ATOM 457 NE ARG A 26 -12.118 -4.257 -17.463 1.00 33.33 N ATOM 458 CZ ARG A 26 -13.076 -4.390 -18.373 1.00 51.35 C ATOM 459 NH1 ARG A 26 -13.439 -5.596 -18.788 1.00 41.42 N ATOM 460 NH2 ARG A 26 -13.674 -3.314 -18.871 1.00 24.41 N ATOM 0 H ARG A 26 -8.000 -8.612 -18.279 1.00 71.13 H new ATOM 0 HA ARG A 26 -8.184 -6.489 -16.526 1.00 25.15 H new ATOM 0 HB2 ARG A 26 -9.848 -7.911 -18.354 1.00 44.20 H new ATOM 0 HB3 ARG A 26 -10.749 -7.789 -16.856 1.00 44.20 H new ATOM 0 HG2 ARG A 26 -9.420 -5.272 -17.661 1.00 44.22 H new ATOM 0 HG3 ARG A 26 -10.617 -5.843 -18.806 1.00 44.22 H new ATOM 0 HD2 ARG A 26 -12.118 -6.190 -16.660 1.00 45.04 H new ATOM 0 HD3 ARG A 26 -10.989 -5.082 -15.906 1.00 45.04 H new ATOM 0 HE ARG A 26 -11.862 -3.315 -17.166 1.00 33.33 H new ATOM 0 HH11 ARG A 26 -12.982 -6.425 -18.408 1.00 41.42 H new ATOM 0 HH12 ARG A 26 -14.175 -5.695 -19.487 1.00 41.42 H new ATOM 0 HH21 ARG A 26 -13.398 -2.385 -18.555 1.00 24.41 H new ATOM 0 HH22 ARG A 26 -14.410 -3.417 -19.570 1.00 24.41 H new TER 474 ARG A 26