USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 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 15 THR OG1 : rot -62:sc= -1.33 USER MOD Set 1.2: A 17 LYS NZ :NH3+ -162:sc= 0.0907 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 130:sc= -0.666 USER MOD Set 2.2: A 12 ASN : amide:sc= -0.327 K(o=-3.2,f=-4.2) USER MOD Set 2.3: A 19 GLN : amide:sc= -2.17 X(o=-3.2,f=-3.4!) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.0306 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.301 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00869) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.361 -0.765 -2.345 1.00 73.22 C ATOM 4 O GLY A 1 0.133 -0.856 -2.353 1.00 62.14 O ATOM 0 H1 GLY A 1 1.424 0.928 0.460 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.326 -0.191 -0.193 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.708 -0.738 0.628 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.230 1.030 -1.571 1.00 45.03 H new ATOM 0 HA3 GLY A 1 3.055 -0.437 -1.081 1.00 45.03 H new ATOM 8 N SER A 2 2.133 -1.317 -3.275 1.00 45.25 N ATOM 9 CA SER A 2 1.570 -2.074 -4.387 1.00 31.54 C ATOM 10 C SER A 2 1.597 -3.571 -4.093 1.00 23.32 C ATOM 11 O SER A 2 0.568 -4.245 -4.145 1.00 24.55 O ATOM 12 CB SER A 2 2.342 -1.782 -5.675 1.00 12.23 C ATOM 13 OG SER A 2 3.669 -1.373 -5.392 1.00 53.52 O ATOM 0 H SER A 2 3.151 -1.254 -3.281 1.00 45.25 H new ATOM 0 HA SER A 2 0.533 -1.764 -4.516 1.00 31.54 H new ATOM 0 HB2 SER A 2 2.359 -2.673 -6.303 1.00 12.23 H new ATOM 0 HB3 SER A 2 1.831 -1.003 -6.241 1.00 12.23 H new ATOM 0 HG SER A 2 4.142 -1.194 -6.231 1.00 53.52 H new ATOM 19 N LYS A 3 2.783 -4.085 -3.784 1.00 31.51 N ATOM 20 CA LYS A 3 2.947 -5.502 -3.480 1.00 45.00 C ATOM 21 C LYS A 3 3.784 -5.694 -2.219 1.00 71.41 C ATOM 22 O LYS A 3 4.412 -4.756 -1.729 1.00 14.45 O ATOM 23 CB LYS A 3 3.607 -6.224 -4.657 1.00 51.03 C ATOM 24 CG LYS A 3 4.893 -5.568 -5.130 1.00 32.21 C ATOM 25 CD LYS A 3 4.623 -4.510 -6.187 1.00 65.40 C ATOM 26 CE LYS A 3 5.669 -4.547 -7.291 1.00 3.42 C ATOM 27 NZ LYS A 3 5.154 -3.968 -8.562 1.00 51.24 N ATOM 0 H LYS A 3 3.645 -3.541 -3.737 1.00 31.51 H new ATOM 0 HA LYS A 3 1.959 -5.928 -3.308 1.00 45.00 H new ATOM 0 HB2 LYS A 3 3.819 -7.253 -4.368 1.00 51.03 H new ATOM 0 HB3 LYS A 3 2.903 -6.265 -5.488 1.00 51.03 H new ATOM 0 HG2 LYS A 3 5.404 -5.114 -4.281 1.00 32.21 H new ATOM 0 HG3 LYS A 3 5.562 -6.327 -5.536 1.00 32.21 H new ATOM 0 HD2 LYS A 3 3.633 -4.667 -6.616 1.00 65.40 H new ATOM 0 HD3 LYS A 3 4.617 -3.524 -5.723 1.00 65.40 H new ATOM 0 HE2 LYS A 3 6.553 -3.995 -6.972 1.00 3.42 H new ATOM 0 HE3 LYS A 3 5.981 -5.577 -7.461 1.00 3.42 H new ATOM 0 HZ1 LYS A 3 5.896 -4.012 -9.289 1.00 51.24 H new ATOM 0 HZ2 LYS A 3 4.325 -4.510 -8.880 1.00 51.24 H new ATOM 0 HZ3 LYS A 3 4.880 -2.977 -8.406 1.00 51.24 H new ATOM 41 N LYS A 4 3.790 -6.917 -1.699 1.00 75.11 N ATOM 42 CA LYS A 4 4.551 -7.234 -0.497 1.00 31.32 C ATOM 43 C LYS A 4 5.423 -8.467 -0.715 1.00 2.55 C ATOM 44 O LYS A 4 5.089 -9.575 -0.296 1.00 23.04 O ATOM 45 CB LYS A 4 3.605 -7.468 0.684 1.00 45.23 C ATOM 46 CG LYS A 4 3.063 -6.186 1.291 1.00 12.22 C ATOM 47 CD LYS A 4 3.900 -5.732 2.475 1.00 11.13 C ATOM 48 CE LYS A 4 3.029 -5.380 3.671 1.00 32.25 C ATOM 49 NZ LYS A 4 3.699 -4.408 4.579 1.00 22.42 N ATOM 0 H LYS A 4 3.276 -7.705 -2.092 1.00 75.11 H new ATOM 0 HA LYS A 4 5.199 -6.387 -0.273 1.00 31.32 H new ATOM 0 HB2 LYS A 4 2.770 -8.085 0.353 1.00 45.23 H new ATOM 0 HB3 LYS A 4 4.132 -8.031 1.455 1.00 45.23 H new ATOM 0 HG2 LYS A 4 3.047 -5.402 0.534 1.00 12.22 H new ATOM 0 HG3 LYS A 4 2.033 -6.341 1.611 1.00 12.22 H new ATOM 0 HD2 LYS A 4 4.599 -6.521 2.752 1.00 11.13 H new ATOM 0 HD3 LYS A 4 4.496 -4.865 2.190 1.00 11.13 H new ATOM 0 HE2 LYS A 4 2.086 -4.960 3.322 1.00 32.25 H new ATOM 0 HE3 LYS A 4 2.788 -6.288 4.225 1.00 32.25 H new ATOM 0 HZ1 LYS A 4 3.118 -4.272 5.431 1.00 22.42 H new ATOM 0 HZ2 LYS A 4 4.633 -4.775 4.852 1.00 22.42 H new ATOM 0 HZ3 LYS A 4 3.814 -3.498 4.089 1.00 22.42 H new ATOM 63 N PRO A 5 6.569 -8.271 -1.384 1.00 11.20 N ATOM 64 CA PRO A 5 7.514 -9.355 -1.670 1.00 55.43 C ATOM 65 C PRO A 5 8.219 -9.856 -0.415 1.00 14.24 C ATOM 66 O PRO A 5 8.949 -10.846 -0.454 1.00 20.11 O ATOM 67 CB PRO A 5 8.519 -8.706 -2.625 1.00 52.02 C ATOM 68 CG PRO A 5 8.454 -7.251 -2.312 1.00 40.12 C ATOM 69 CD PRO A 5 7.031 -6.976 -1.913 1.00 33.35 C ATOM 0 HA PRO A 5 7.016 -10.231 -2.084 1.00 55.43 H new ATOM 0 HB2 PRO A 5 9.524 -9.100 -2.470 1.00 52.02 H new ATOM 0 HB3 PRO A 5 8.258 -8.899 -3.666 1.00 52.02 H new ATOM 0 HG2 PRO A 5 9.142 -6.994 -1.506 1.00 40.12 H new ATOM 0 HG3 PRO A 5 8.739 -6.653 -3.177 1.00 40.12 H new ATOM 0 HD2 PRO A 5 6.969 -6.190 -1.161 1.00 33.35 H new ATOM 0 HD3 PRO A 5 6.431 -6.652 -2.763 1.00 33.35 H new ATOM 77 N VAL A 6 7.995 -9.166 0.699 1.00 20.05 N ATOM 78 CA VAL A 6 8.608 -9.542 1.968 1.00 71.42 C ATOM 79 C VAL A 6 7.623 -10.300 2.851 1.00 73.02 C ATOM 80 O VAL A 6 6.471 -9.901 3.023 1.00 52.24 O ATOM 81 CB VAL A 6 9.120 -8.307 2.732 1.00 64.21 C ATOM 82 CG1 VAL A 6 9.771 -8.722 4.043 1.00 62.13 C ATOM 83 CG2 VAL A 6 10.093 -7.515 1.872 1.00 40.24 C ATOM 0 H VAL A 6 7.394 -8.344 0.749 1.00 20.05 H new ATOM 0 HA VAL A 6 9.452 -10.189 1.732 1.00 71.42 H new ATOM 0 HB VAL A 6 8.269 -7.666 2.963 1.00 64.21 H new ATOM 0 HG11 VAL A 6 10.127 -7.836 4.569 1.00 62.13 H new ATOM 0 HG12 VAL A 6 9.041 -9.243 4.663 1.00 62.13 H new ATOM 0 HG13 VAL A 6 10.612 -9.384 3.838 1.00 62.13 H new ATOM 0 HG21 VAL A 6 10.445 -6.646 2.427 1.00 40.24 H new ATOM 0 HG22 VAL A 6 10.942 -8.146 1.609 1.00 40.24 H new ATOM 0 HG23 VAL A 6 9.590 -7.185 0.963 1.00 40.24 H new ATOM 93 N PRO A 7 8.084 -11.420 3.426 1.00 62.52 N ATOM 94 CA PRO A 7 7.260 -12.258 4.302 1.00 12.34 C ATOM 95 C PRO A 7 6.959 -11.581 5.635 1.00 14.12 C ATOM 96 O PRO A 7 6.843 -12.244 6.666 1.00 3.24 O ATOM 97 CB PRO A 7 8.123 -13.503 4.518 1.00 23.12 C ATOM 98 CG PRO A 7 9.522 -13.035 4.310 1.00 42.22 C ATOM 99 CD PRO A 7 9.446 -11.956 3.265 1.00 4.11 C ATOM 0 HA PRO A 7 6.285 -12.470 3.864 1.00 12.34 H new ATOM 0 HB2 PRO A 7 7.987 -13.910 5.520 1.00 23.12 H new ATOM 0 HB3 PRO A 7 7.861 -14.293 3.814 1.00 23.12 H new ATOM 0 HG2 PRO A 7 9.947 -12.651 5.237 1.00 42.22 H new ATOM 0 HG3 PRO A 7 10.162 -13.853 3.980 1.00 42.22 H new ATOM 0 HD2 PRO A 7 10.202 -11.187 3.426 1.00 4.11 H new ATOM 0 HD3 PRO A 7 9.605 -12.355 2.263 1.00 4.11 H new ATOM 107 N ILE A 8 6.832 -10.259 5.607 1.00 40.54 N ATOM 108 CA ILE A 8 6.543 -9.493 6.813 1.00 74.12 C ATOM 109 C ILE A 8 5.200 -9.898 7.412 1.00 50.02 C ATOM 110 O ILE A 8 4.452 -10.674 6.816 1.00 22.35 O ATOM 111 CB ILE A 8 6.530 -7.979 6.530 1.00 60.35 C ATOM 112 CG1 ILE A 8 5.851 -7.695 5.188 1.00 13.03 C ATOM 113 CG2 ILE A 8 7.948 -7.427 6.539 1.00 15.11 C ATOM 114 CD1 ILE A 8 4.498 -8.357 5.044 1.00 43.14 C ATOM 0 H ILE A 8 6.925 -9.696 4.762 1.00 40.54 H new ATOM 0 HA ILE A 8 7.338 -9.714 7.525 1.00 74.12 H new ATOM 0 HB ILE A 8 5.962 -7.482 7.316 1.00 60.35 H new ATOM 0 HG12 ILE A 8 5.734 -6.618 5.070 1.00 13.03 H new ATOM 0 HG13 ILE A 8 6.501 -8.035 4.382 1.00 13.03 H new ATOM 0 HG21 ILE A 8 7.923 -6.356 6.338 1.00 15.11 H new ATOM 0 HG22 ILE A 8 8.400 -7.602 7.515 1.00 15.11 H new ATOM 0 HG23 ILE A 8 8.538 -7.927 5.771 1.00 15.11 H new ATOM 0 HD11 ILE A 8 4.075 -8.113 4.069 1.00 43.14 H new ATOM 0 HD12 ILE A 8 4.611 -9.438 5.130 1.00 43.14 H new ATOM 0 HD13 ILE A 8 3.832 -7.998 5.829 1.00 43.14 H new ATOM 126 N ILE A 9 4.900 -9.366 8.592 1.00 42.32 N ATOM 127 CA ILE A 9 3.646 -9.669 9.270 1.00 62.41 C ATOM 128 C ILE A 9 2.562 -8.663 8.898 1.00 64.33 C ATOM 129 O ILE A 9 2.828 -7.468 8.768 1.00 63.22 O ATOM 130 CB ILE A 9 3.821 -9.676 10.800 1.00 31.30 C ATOM 131 CG1 ILE A 9 2.461 -9.797 11.490 1.00 74.50 C ATOM 132 CG2 ILE A 9 4.542 -8.417 11.256 1.00 1.15 C ATOM 133 CD1 ILE A 9 1.719 -11.070 11.145 1.00 62.12 C ATOM 0 H ILE A 9 5.509 -8.723 9.098 1.00 42.32 H new ATOM 0 HA ILE A 9 3.343 -10.663 8.942 1.00 62.41 H new ATOM 0 HB ILE A 9 4.426 -10.539 11.078 1.00 31.30 H new ATOM 0 HG12 ILE A 9 2.605 -9.751 12.569 1.00 74.50 H new ATOM 0 HG13 ILE A 9 1.845 -8.941 11.214 1.00 74.50 H new ATOM 0 HG21 ILE A 9 4.658 -8.437 12.340 1.00 1.15 H new ATOM 0 HG22 ILE A 9 5.525 -8.370 10.786 1.00 1.15 H new ATOM 0 HG23 ILE A 9 3.961 -7.541 10.969 1.00 1.15 H new ATOM 0 HD11 ILE A 9 0.764 -11.088 11.670 1.00 62.12 H new ATOM 0 HD12 ILE A 9 1.543 -11.109 10.070 1.00 62.12 H new ATOM 0 HD13 ILE A 9 2.315 -11.932 11.446 1.00 62.12 H new ATOM 145 N TYR A 10 1.340 -9.155 8.729 1.00 12.42 N ATOM 146 CA TYR A 10 0.215 -8.299 8.371 1.00 11.24 C ATOM 147 C TYR A 10 -1.016 -8.640 9.206 1.00 1.40 C ATOM 148 O TYR A 10 -1.367 -9.809 9.368 1.00 3.23 O ATOM 149 CB TYR A 10 -0.109 -8.442 6.883 1.00 2.23 C ATOM 150 CG TYR A 10 -1.067 -9.571 6.578 1.00 63.13 C ATOM 151 CD1 TYR A 10 -2.414 -9.322 6.346 1.00 42.34 C ATOM 152 CD2 TYR A 10 -0.625 -10.887 6.522 1.00 32.21 C ATOM 153 CE1 TYR A 10 -3.293 -10.350 6.067 1.00 61.23 C ATOM 154 CE2 TYR A 10 -1.497 -11.922 6.242 1.00 2.24 C ATOM 155 CZ TYR A 10 -2.830 -11.648 6.016 1.00 64.33 C ATOM 156 OH TYR A 10 -3.701 -12.676 5.738 1.00 33.33 O ATOM 0 H TYR A 10 1.103 -10.142 8.834 1.00 12.42 H new ATOM 0 HA TYR A 10 0.497 -7.266 8.577 1.00 11.24 H new ATOM 0 HB2 TYR A 10 -0.536 -7.507 6.521 1.00 2.23 H new ATOM 0 HB3 TYR A 10 0.817 -8.604 6.332 1.00 2.23 H new ATOM 0 HD1 TYR A 10 -2.780 -8.307 6.385 1.00 42.34 H new ATOM 0 HD2 TYR A 10 0.418 -11.105 6.700 1.00 32.21 H new ATOM 0 HE1 TYR A 10 -4.337 -10.139 5.890 1.00 61.23 H new ATOM 0 HE2 TYR A 10 -1.137 -12.939 6.200 1.00 2.24 H new ATOM 0 HH TYR A 10 -3.330 -13.235 5.024 1.00 33.33 H new ATOM 166 N CYS A 11 -1.669 -7.609 9.733 1.00 22.44 N ATOM 167 CA CYS A 11 -2.861 -7.797 10.552 1.00 42.45 C ATOM 168 C CYS A 11 -4.125 -7.674 9.706 1.00 34.42 C ATOM 169 O CYS A 11 -4.428 -6.607 9.174 1.00 64.42 O ATOM 170 CB CYS A 11 -2.892 -6.771 11.687 1.00 70.33 C ATOM 171 SG CYS A 11 -1.674 -7.085 13.005 1.00 15.51 S ATOM 0 H CYS A 11 -1.393 -6.635 9.607 1.00 22.44 H new ATOM 0 HA CYS A 11 -2.825 -8.799 10.978 1.00 42.45 H new ATOM 0 HB2 CYS A 11 -2.714 -5.779 11.271 1.00 70.33 H new ATOM 0 HB3 CYS A 11 -3.890 -6.759 12.125 1.00 70.33 H new ATOM 176 N ASN A 12 -4.860 -8.776 9.588 1.00 14.53 N ATOM 177 CA ASN A 12 -6.092 -8.792 8.808 1.00 72.33 C ATOM 178 C ASN A 12 -7.303 -8.521 9.696 1.00 43.11 C ATOM 179 O ASN A 12 -7.865 -9.439 10.294 1.00 40.44 O ATOM 180 CB ASN A 12 -6.255 -10.140 8.102 1.00 31.12 C ATOM 181 CG ASN A 12 -6.777 -9.992 6.686 1.00 20.00 C ATOM 182 OD1 ASN A 12 -7.327 -8.953 6.321 1.00 43.23 O ATOM 183 ND2 ASN A 12 -6.607 -11.034 5.881 1.00 62.31 N ATOM 0 H ASN A 12 -4.624 -9.668 10.022 1.00 14.53 H new ATOM 0 HA ASN A 12 -6.029 -8.002 8.060 1.00 72.33 H new ATOM 0 HB2 ASN A 12 -5.294 -10.654 8.080 1.00 31.12 H new ATOM 0 HB3 ASN A 12 -6.939 -10.767 8.675 1.00 31.12 H new ATOM 0 HD21 ASN A 12 -6.938 -10.993 4.917 1.00 62.31 H new ATOM 0 HD22 ASN A 12 -6.145 -11.875 6.226 1.00 62.31 H new ATOM 190 N ARG A 13 -7.699 -7.255 9.777 1.00 45.24 N ATOM 191 CA ARG A 13 -8.842 -6.862 10.592 1.00 63.32 C ATOM 192 C ARG A 13 -10.058 -7.728 10.276 1.00 62.03 C ATOM 193 O ARG A 13 -10.884 -7.998 11.148 1.00 44.10 O ATOM 194 CB ARG A 13 -9.178 -5.388 10.360 1.00 1.14 C ATOM 195 CG ARG A 13 -10.442 -5.172 9.544 1.00 22.31 C ATOM 196 CD ARG A 13 -10.683 -3.696 9.271 1.00 74.02 C ATOM 197 NE ARG A 13 -10.884 -2.937 10.502 1.00 34.24 N ATOM 198 CZ ARG A 13 -11.278 -1.669 10.528 1.00 2.31 C ATOM 199 NH1 ARG A 13 -11.512 -1.021 9.395 1.00 2.33 N ATOM 200 NH2 ARG A 13 -11.439 -1.046 11.689 1.00 65.03 N ATOM 0 H ARG A 13 -7.245 -6.484 9.288 1.00 45.24 H new ATOM 0 HA ARG A 13 -8.577 -7.006 11.639 1.00 63.32 H new ATOM 0 HB2 ARG A 13 -9.290 -4.893 11.325 1.00 1.14 H new ATOM 0 HB3 ARG A 13 -8.341 -4.909 9.851 1.00 1.14 H new ATOM 0 HG2 ARG A 13 -10.363 -5.710 8.599 1.00 22.31 H new ATOM 0 HG3 ARG A 13 -11.296 -5.589 10.077 1.00 22.31 H new ATOM 0 HD2 ARG A 13 -9.833 -3.285 8.726 1.00 74.02 H new ATOM 0 HD3 ARG A 13 -11.557 -3.584 8.629 1.00 74.02 H new ATOM 0 HE ARG A 13 -10.712 -3.407 11.391 1.00 34.24 H new ATOM 0 HH11 ARG A 13 -11.389 -1.496 8.501 1.00 2.33 H new ATOM 0 HH12 ARG A 13 -11.815 -0.047 9.418 1.00 2.33 H new ATOM 0 HH21 ARG A 13 -11.260 -1.541 12.563 1.00 65.03 H new ATOM 0 HH22 ARG A 13 -11.742 -0.072 11.708 1.00 65.03 H new ATOM 214 N ARG A 14 -10.161 -8.160 9.023 1.00 41.41 N ATOM 215 CA ARG A 14 -11.277 -8.993 8.591 1.00 4.04 C ATOM 216 C ARG A 14 -11.382 -10.249 9.452 1.00 41.40 C ATOM 217 O ARG A 14 -12.475 -10.652 9.850 1.00 32.41 O ATOM 218 CB ARG A 14 -11.112 -9.382 7.121 1.00 5.21 C ATOM 219 CG ARG A 14 -11.163 -8.198 6.169 1.00 73.54 C ATOM 220 CD ARG A 14 -12.463 -7.422 6.314 1.00 21.44 C ATOM 221 NE ARG A 14 -12.736 -6.588 5.147 1.00 0.04 N ATOM 222 CZ ARG A 14 -12.116 -5.439 4.904 1.00 1.44 C ATOM 223 NH1 ARG A 14 -11.192 -4.990 5.743 1.00 41.13 N ATOM 224 NH2 ARG A 14 -12.419 -4.736 3.821 1.00 55.24 N ATOM 0 H ARG A 14 -9.485 -7.947 8.289 1.00 41.41 H new ATOM 0 HA ARG A 14 -12.195 -8.416 8.706 1.00 4.04 H new ATOM 0 HB2 ARG A 14 -10.160 -9.898 6.995 1.00 5.21 H new ATOM 0 HB3 ARG A 14 -11.896 -10.089 6.851 1.00 5.21 H new ATOM 0 HG2 ARG A 14 -10.319 -7.536 6.364 1.00 73.54 H new ATOM 0 HG3 ARG A 14 -11.061 -8.550 5.143 1.00 73.54 H new ATOM 0 HD2 ARG A 14 -13.287 -8.120 6.461 1.00 21.44 H new ATOM 0 HD3 ARG A 14 -12.413 -6.795 7.204 1.00 21.44 H new ATOM 0 HE ARG A 14 -13.441 -6.905 4.482 1.00 0.04 H new ATOM 0 HH11 ARG A 14 -10.956 -5.528 6.577 1.00 41.13 H new ATOM 0 HH12 ARG A 14 -10.717 -4.107 5.554 1.00 41.13 H new ATOM 0 HH21 ARG A 14 -13.129 -5.078 3.173 1.00 55.24 H new ATOM 0 HH22 ARG A 14 -11.942 -3.854 3.636 1.00 55.24 H new ATOM 238 N THR A 15 -10.238 -10.863 9.736 1.00 63.45 N ATOM 239 CA THR A 15 -10.201 -12.073 10.547 1.00 62.52 C ATOM 240 C THR A 15 -9.648 -11.786 11.938 1.00 62.10 C ATOM 241 O THR A 15 -9.421 -12.702 12.728 1.00 42.33 O ATOM 242 CB THR A 15 -9.345 -13.169 9.883 1.00 75.10 C ATOM 243 OG1 THR A 15 -8.105 -13.313 10.583 1.00 64.20 O ATOM 244 CG2 THR A 15 -9.075 -12.834 8.424 1.00 64.30 C ATOM 0 H THR A 15 -9.324 -10.542 9.416 1.00 63.45 H new ATOM 0 HA THR A 15 -11.228 -12.427 10.633 1.00 62.52 H new ATOM 0 HB THR A 15 -9.897 -14.108 9.927 1.00 75.10 H new ATOM 0 HG1 THR A 15 -7.601 -12.474 10.531 1.00 64.20 H new ATOM 0 HG21 THR A 15 -8.469 -13.622 7.976 1.00 64.30 H new ATOM 0 HG22 THR A 15 -10.021 -12.754 7.888 1.00 64.30 H new ATOM 0 HG23 THR A 15 -8.541 -11.886 8.361 1.00 64.30 H new ATOM 252 N GLY A 16 -9.433 -10.507 12.232 1.00 33.32 N ATOM 253 CA GLY A 16 -8.909 -10.122 13.529 1.00 21.45 C ATOM 254 C GLY A 16 -7.715 -10.960 13.944 1.00 51.42 C ATOM 255 O GLY A 16 -7.685 -11.510 15.045 1.00 43.22 O ATOM 0 H GLY A 16 -9.612 -9.731 11.595 1.00 33.32 H new ATOM 0 HA2 GLY A 16 -8.620 -9.071 13.503 1.00 21.45 H new ATOM 0 HA3 GLY A 16 -9.695 -10.219 14.278 1.00 21.45 H new ATOM 259 N LYS A 17 -6.728 -11.059 13.059 1.00 13.55 N ATOM 260 CA LYS A 17 -5.526 -11.835 13.338 1.00 40.03 C ATOM 261 C LYS A 17 -4.407 -11.471 12.367 1.00 22.22 C ATOM 262 O LYS A 17 -4.650 -11.232 11.184 1.00 34.01 O ATOM 263 CB LYS A 17 -5.828 -13.332 13.246 1.00 74.31 C ATOM 264 CG LYS A 17 -5.408 -13.958 11.927 1.00 32.02 C ATOM 265 CD LYS A 17 -5.821 -15.418 11.846 1.00 33.00 C ATOM 266 CE LYS A 17 -6.517 -15.728 10.529 1.00 25.12 C ATOM 267 NZ LYS A 17 -7.928 -16.158 10.735 1.00 45.34 N ATOM 0 H LYS A 17 -6.737 -10.611 12.143 1.00 13.55 H new ATOM 0 HA LYS A 17 -5.197 -11.598 14.350 1.00 40.03 H new ATOM 0 HB2 LYS A 17 -5.320 -13.847 14.061 1.00 74.31 H new ATOM 0 HB3 LYS A 17 -6.897 -13.488 13.388 1.00 74.31 H new ATOM 0 HG2 LYS A 17 -5.857 -13.406 11.102 1.00 32.02 H new ATOM 0 HG3 LYS A 17 -4.327 -13.878 11.813 1.00 32.02 H new ATOM 0 HD2 LYS A 17 -4.941 -16.053 11.952 1.00 33.00 H new ATOM 0 HD3 LYS A 17 -6.487 -15.655 12.676 1.00 33.00 H new ATOM 0 HE2 LYS A 17 -6.496 -14.845 9.891 1.00 25.12 H new ATOM 0 HE3 LYS A 17 -5.971 -16.513 10.006 1.00 25.12 H new ATOM 0 HZ1 LYS A 17 -8.271 -16.643 9.882 1.00 45.34 H new ATOM 0 HZ2 LYS A 17 -7.978 -16.807 11.546 1.00 45.34 H new ATOM 0 HZ3 LYS A 17 -8.521 -15.324 10.921 1.00 45.34 H new ATOM 281 N CYS A 18 -3.179 -11.433 12.874 1.00 12.45 N ATOM 282 CA CYS A 18 -2.022 -11.099 12.053 1.00 61.40 C ATOM 283 C CYS A 18 -1.325 -12.363 11.557 1.00 61.00 C ATOM 284 O CYS A 18 -1.116 -13.307 12.318 1.00 20.20 O ATOM 285 CB CYS A 18 -1.037 -10.239 12.847 1.00 12.02 C ATOM 286 SG CYS A 18 -1.816 -8.871 13.764 1.00 55.14 S ATOM 0 H CYS A 18 -2.960 -11.630 13.851 1.00 12.45 H new ATOM 0 HA CYS A 18 -2.372 -10.534 11.189 1.00 61.40 H new ATOM 0 HB2 CYS A 18 -0.501 -10.875 13.551 1.00 12.02 H new ATOM 0 HB3 CYS A 18 -0.296 -9.827 12.162 1.00 12.02 H new ATOM 291 N GLN A 19 -0.968 -12.372 10.277 1.00 51.53 N ATOM 292 CA GLN A 19 -0.295 -13.519 9.679 1.00 12.13 C ATOM 293 C GLN A 19 0.812 -13.068 8.732 1.00 73.21 C ATOM 294 O GLN A 19 1.102 -11.877 8.622 1.00 15.34 O ATOM 295 CB GLN A 19 -1.301 -14.393 8.928 1.00 12.33 C ATOM 296 CG GLN A 19 -2.681 -13.765 8.807 1.00 64.41 C ATOM 297 CD GLN A 19 -3.639 -14.616 7.997 1.00 13.30 C ATOM 298 OE1 GLN A 19 -4.784 -14.832 8.395 1.00 12.54 O ATOM 299 NE2 GLN A 19 -3.176 -15.104 6.852 1.00 23.15 N ATOM 0 H GLN A 19 -1.134 -11.598 9.634 1.00 51.53 H new ATOM 0 HA GLN A 19 0.155 -14.103 10.482 1.00 12.13 H new ATOM 0 HB2 GLN A 19 -0.916 -14.600 7.929 1.00 12.33 H new ATOM 0 HB3 GLN A 19 -1.390 -15.351 9.440 1.00 12.33 H new ATOM 0 HG2 GLN A 19 -3.094 -13.608 9.804 1.00 64.41 H new ATOM 0 HG3 GLN A 19 -2.590 -12.784 8.342 1.00 64.41 H new ATOM 0 HE21 GLN A 19 -2.220 -14.900 6.560 1.00 23.15 H new ATOM 0 HE22 GLN A 19 -3.776 -15.683 6.264 1.00 23.15 H new ATOM 308 N ARG A 20 1.427 -14.028 8.049 1.00 20.45 N ATOM 309 CA ARG A 20 2.503 -13.730 7.112 1.00 24.24 C ATOM 310 C ARG A 20 2.035 -13.912 5.671 1.00 5.44 C ATOM 311 O ARG A 20 1.565 -14.983 5.292 1.00 74.33 O ATOM 312 CB ARG A 20 3.710 -14.630 7.385 1.00 31.33 C ATOM 313 CG ARG A 20 3.413 -16.112 7.226 1.00 75.31 C ATOM 314 CD ARG A 20 4.179 -16.946 8.241 1.00 72.55 C ATOM 315 NE ARG A 20 5.142 -17.839 7.600 1.00 14.43 N ATOM 316 CZ ARG A 20 6.339 -17.447 7.180 1.00 62.35 C ATOM 317 NH1 ARG A 20 6.719 -16.186 7.331 1.00 22.10 N ATOM 318 NH2 ARG A 20 7.160 -18.318 6.606 1.00 33.42 N ATOM 0 H ARG A 20 1.198 -15.019 8.127 1.00 20.45 H new ATOM 0 HA ARG A 20 2.795 -12.689 7.252 1.00 24.24 H new ATOM 0 HB2 ARG A 20 4.518 -14.355 6.707 1.00 31.33 H new ATOM 0 HB3 ARG A 20 4.068 -14.446 8.398 1.00 31.33 H new ATOM 0 HG2 ARG A 20 2.343 -16.285 7.345 1.00 75.31 H new ATOM 0 HG3 ARG A 20 3.677 -16.431 6.218 1.00 75.31 H new ATOM 0 HD2 ARG A 20 4.702 -16.285 8.933 1.00 72.55 H new ATOM 0 HD3 ARG A 20 3.476 -17.534 8.831 1.00 72.55 H new ATOM 0 HE ARG A 20 4.880 -18.816 7.468 1.00 14.43 H new ATOM 0 HH11 ARG A 20 6.091 -15.513 7.771 1.00 22.10 H new ATOM 0 HH12 ARG A 20 7.639 -15.888 7.007 1.00 22.10 H new ATOM 0 HH21 ARG A 20 6.871 -19.289 6.487 1.00 33.42 H new ATOM 0 HH22 ARG A 20 8.079 -18.016 6.284 1.00 33.42 H new ATOM 332 N MET A 21 2.168 -12.856 4.874 1.00 23.53 N ATOM 333 CA MET A 21 1.760 -12.900 3.475 1.00 13.01 C ATOM 334 C MET A 21 2.910 -12.491 2.560 1.00 55.00 C ATOM 335 O MET A 21 3.988 -13.085 2.598 1.00 41.42 O ATOM 336 CB MET A 21 0.557 -11.983 3.244 1.00 44.41 C ATOM 337 CG MET A 21 0.796 -10.546 3.681 1.00 60.31 C ATOM 338 SD MET A 21 1.485 -9.525 2.364 1.00 31.03 S ATOM 339 CE MET A 21 0.015 -8.681 1.786 1.00 74.31 C ATOM 0 H MET A 21 2.555 -11.961 5.173 1.00 23.53 H new ATOM 0 HA MET A 21 1.477 -13.925 3.237 1.00 13.01 H new ATOM 0 HB2 MET A 21 0.300 -11.994 2.185 1.00 44.41 H new ATOM 0 HB3 MET A 21 -0.302 -12.381 3.785 1.00 44.41 H new ATOM 0 HG2 MET A 21 -0.145 -10.111 4.018 1.00 60.31 H new ATOM 0 HG3 MET A 21 1.474 -10.538 4.534 1.00 60.31 H new ATOM 0 HE1 MET A 21 0.278 -8.010 0.968 1.00 74.31 H new ATOM 0 HE2 MET A 21 -0.711 -9.414 1.435 1.00 74.31 H new ATOM 0 HE3 MET A 21 -0.418 -8.104 2.603 1.00 74.31 H new TER 349 MET A 21