USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 Single : A 1 ALA N :NH3+ -120:sc= 0.119 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0704 K(o=-0.07,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.710 -10.276 6.164 1.00 0.00 N ATOM 2 CA ALA A 1 -12.306 -9.553 4.931 1.00 0.00 C ATOM 3 C ALA A 1 -10.883 -9.018 5.050 1.00 0.00 C ATOM 4 O ALA A 1 -10.206 -9.247 6.052 1.00 0.00 O ATOM 5 CB ALA A 1 -13.275 -8.417 4.644 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.944 -11.262 5.928 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.927 -10.260 6.848 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.543 -9.813 6.581 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.334 -10.259 4.101 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.967 -7.896 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.278 -8.820 4.507 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.276 -7.719 5.481 1.00 0.00 H new ATOM 13 N ARG A 2 -10.437 -8.302 4.024 1.00 0.00 N ATOM 14 CA ARG A 2 -9.094 -7.732 4.014 1.00 0.00 C ATOM 15 C ARG A 2 -9.151 -6.209 3.948 1.00 0.00 C ATOM 16 O ARG A 2 -8.672 -5.599 2.991 1.00 0.00 O ATOM 17 CB ARG A 2 -8.294 -8.279 2.830 1.00 0.00 C ATOM 18 CG ARG A 2 -8.386 -9.789 2.676 1.00 0.00 C ATOM 19 CD ARG A 2 -7.150 -10.484 3.226 1.00 0.00 C ATOM 20 NE ARG A 2 -7.325 -10.888 4.619 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.586 -11.820 5.218 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.620 -12.442 4.553 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.813 -12.131 6.487 1.00 0.00 N ATOM 0 H ARG A 2 -10.986 -8.102 3.188 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.596 -8.018 4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.649 -7.807 1.914 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.248 -7.998 2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.272 -10.155 3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.508 -10.041 1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.927 -11.362 2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.293 -9.816 3.147 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.055 -10.430 5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.440 -12.207 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.058 -13.155 5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.553 -11.656 7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.247 -12.845 6.946 1.00 0.00 H new ATOM 37 N LEU A 3 -9.741 -5.598 4.971 1.00 0.00 N ATOM 38 CA LEU A 3 -9.860 -4.146 5.029 1.00 0.00 C ATOM 39 C LEU A 3 -8.527 -3.505 5.399 1.00 0.00 C ATOM 40 O LEU A 3 -7.973 -2.717 4.633 1.00 0.00 O ATOM 41 CB LEU A 3 -10.934 -3.741 6.039 1.00 0.00 C ATOM 42 CG LEU A 3 -12.373 -4.015 5.599 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.715 -3.204 4.358 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.575 -5.500 5.340 1.00 0.00 C ATOM 0 H LEU A 3 -10.144 -6.086 5.771 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.150 -3.790 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.749 -4.270 6.974 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.831 -2.676 6.249 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.044 -3.711 6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.743 -3.412 4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.608 -2.142 4.577 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.039 -3.477 3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.604 -5.678 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.895 -5.828 4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.371 -6.060 6.253 1.00 0.00 H new ATOM 56 N ASP A 4 -8.014 -3.849 6.577 1.00 0.00 N ATOM 57 CA ASP A 4 -6.742 -3.308 7.044 1.00 0.00 C ATOM 58 C ASP A 4 -5.636 -3.579 6.031 1.00 0.00 C ATOM 59 O ASP A 4 -4.718 -2.775 5.866 1.00 0.00 O ATOM 60 CB ASP A 4 -6.372 -3.916 8.399 1.00 0.00 C ATOM 61 CG ASP A 4 -5.854 -2.877 9.376 1.00 0.00 C ATOM 62 OD1 ASP A 4 -6.636 -1.985 9.763 1.00 0.00 O ATOM 63 OD2 ASP A 4 -4.667 -2.959 9.753 1.00 0.00 O ATOM 0 H ASP A 4 -8.459 -4.499 7.225 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.851 -2.229 7.157 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.247 -4.407 8.825 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.613 -4.685 8.254 1.00 0.00 H new ATOM 68 N VAL A 5 -5.735 -4.717 5.351 1.00 0.00 N ATOM 69 CA VAL A 5 -4.749 -5.096 4.348 1.00 0.00 C ATOM 70 C VAL A 5 -4.926 -4.277 3.076 1.00 0.00 C ATOM 71 O VAL A 5 -3.951 -3.825 2.475 1.00 0.00 O ATOM 72 CB VAL A 5 -4.847 -6.594 4.002 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.721 -7.003 3.064 1.00 0.00 C ATOM 74 CG2 VAL A 5 -4.827 -7.435 5.269 1.00 0.00 C ATOM 0 H VAL A 5 -6.489 -5.392 5.477 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.766 -4.896 4.774 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.794 -6.769 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.808 -8.064 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.786 -6.424 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.761 -6.814 3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.897 -8.491 5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.897 -7.257 5.810 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.672 -7.162 5.901 1.00 0.00 H new ATOM 84 N ALA A 6 -6.178 -4.080 2.672 1.00 0.00 N ATOM 85 CA ALA A 6 -6.479 -3.306 1.477 1.00 0.00 C ATOM 86 C ALA A 6 -5.985 -1.873 1.627 1.00 0.00 C ATOM 87 O ALA A 6 -5.598 -1.231 0.650 1.00 0.00 O ATOM 88 CB ALA A 6 -7.973 -3.327 1.193 1.00 0.00 C ATOM 0 H ALA A 6 -6.998 -4.446 3.156 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.960 -3.761 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.181 -2.744 0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.300 -4.356 1.041 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.510 -2.897 2.038 1.00 0.00 H new ATOM 94 N SER A 7 -5.997 -1.379 2.861 1.00 0.00 N ATOM 95 CA SER A 7 -5.544 -0.024 3.147 1.00 0.00 C ATOM 96 C SER A 7 -4.023 0.023 3.238 1.00 0.00 C ATOM 97 O SER A 7 -3.392 0.973 2.774 1.00 0.00 O ATOM 98 CB SER A 7 -6.163 0.482 4.451 1.00 0.00 C ATOM 99 OG SER A 7 -5.813 1.834 4.691 1.00 0.00 O ATOM 0 H SER A 7 -6.316 -1.898 3.679 1.00 0.00 H new ATOM 0 HA SER A 7 -5.865 0.624 2.331 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.248 0.387 4.403 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.825 -0.137 5.282 1.00 0.00 H new ATOM 0 HG SER A 7 -6.222 2.134 5.529 1.00 0.00 H new ATOM 105 N GLU A 8 -3.439 -1.013 3.834 1.00 0.00 N ATOM 106 CA GLU A 8 -1.991 -1.091 3.977 1.00 0.00 C ATOM 107 C GLU A 8 -1.325 -1.198 2.609 1.00 0.00 C ATOM 108 O GLU A 8 -0.264 -0.620 2.376 1.00 0.00 O ATOM 109 CB GLU A 8 -1.605 -2.292 4.842 1.00 0.00 C ATOM 110 CG GLU A 8 -0.104 -2.448 5.031 1.00 0.00 C ATOM 111 CD GLU A 8 0.288 -3.854 5.443 1.00 0.00 C ATOM 112 OE1 GLU A 8 0.028 -4.225 6.607 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.856 -4.582 4.602 1.00 0.00 O ATOM 0 H GLU A 8 -3.946 -1.807 4.224 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.645 -0.180 4.465 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.078 -2.192 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.002 -3.200 4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.404 -2.190 4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.239 -1.743 5.788 1.00 0.00 H new ATOM 120 N PHE A 9 -1.963 -1.936 1.707 1.00 0.00 N ATOM 121 CA PHE A 9 -1.440 -2.116 0.359 1.00 0.00 C ATOM 122 C PHE A 9 -1.417 -0.787 -0.389 1.00 0.00 C ATOM 123 O PHE A 9 -0.567 -0.563 -1.252 1.00 0.00 O ATOM 124 CB PHE A 9 -2.286 -3.134 -0.408 1.00 0.00 C ATOM 125 CG PHE A 9 -1.835 -4.553 -0.217 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.604 -5.056 1.054 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.642 -5.386 -1.308 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.190 -6.362 1.233 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.228 -6.692 -1.136 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.001 -7.181 0.137 1.00 0.00 C ATOM 0 H PHE A 9 -2.843 -2.419 1.886 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.419 -2.491 0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.325 -3.045 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.257 -2.892 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.749 -4.420 1.914 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.818 -5.009 -2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.014 -6.742 2.229 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.082 -7.331 -1.995 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.676 -8.202 0.274 1.00 0.00 H new ATOM 140 N ARG A 10 -2.353 0.093 -0.049 1.00 0.00 N ATOM 141 CA ARG A 10 -2.436 1.402 -0.685 1.00 0.00 C ATOM 142 C ARG A 10 -1.264 2.278 -0.262 1.00 0.00 C ATOM 143 O ARG A 10 -0.715 3.033 -1.065 1.00 0.00 O ATOM 144 CB ARG A 10 -3.756 2.085 -0.325 1.00 0.00 C ATOM 145 CG ARG A 10 -4.346 2.906 -1.461 1.00 0.00 C ATOM 146 CD ARG A 10 -5.641 3.583 -1.043 1.00 0.00 C ATOM 147 NE ARG A 10 -6.647 2.618 -0.604 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.707 2.936 0.135 1.00 0.00 C ATOM 149 NH1 ARG A 10 -7.904 4.191 0.520 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.572 1.996 0.490 1.00 0.00 N ATOM 0 H ARG A 10 -3.064 -0.077 0.663 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.394 1.261 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.478 1.326 -0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.597 2.734 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.626 3.660 -1.779 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.532 2.261 -2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.438 4.287 -0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.034 4.161 -1.879 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.530 1.643 -0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.241 4.917 0.249 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.718 4.429 1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.425 1.030 0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.385 2.239 1.056 1.00 0.00 H new ATOM 164 N LYS A 11 -0.880 2.167 1.006 1.00 0.00 N ATOM 165 CA LYS A 11 0.233 2.944 1.538 1.00 0.00 C ATOM 166 C LYS A 11 1.543 2.527 0.880 1.00 0.00 C ATOM 167 O LYS A 11 2.458 3.336 0.725 1.00 0.00 O ATOM 168 CB LYS A 11 0.327 2.766 3.056 1.00 0.00 C ATOM 169 CG LYS A 11 0.457 4.078 3.814 1.00 0.00 C ATOM 170 CD LYS A 11 1.163 3.885 5.146 1.00 0.00 C ATOM 171 CE LYS A 11 0.260 3.205 6.161 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.640 4.176 6.842 1.00 0.00 N ATOM 0 H LYS A 11 -1.323 1.547 1.684 1.00 0.00 H new ATOM 0 HA LYS A 11 0.053 3.996 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.560 2.239 3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.185 2.135 3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.010 4.796 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.533 4.501 3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.062 3.287 4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.483 4.852 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.339 2.444 5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.871 2.693 6.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.240 3.672 7.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.069 4.888 7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.241 4.647 6.136 1.00 0.00 H new ATOM 186 N LYS A 12 1.624 1.257 0.491 1.00 0.00 N ATOM 187 CA LYS A 12 2.821 0.731 -0.154 1.00 0.00 C ATOM 188 C LYS A 12 2.991 1.325 -1.549 1.00 0.00 C ATOM 189 O LYS A 12 4.112 1.541 -2.009 1.00 0.00 O ATOM 190 CB LYS A 12 2.747 -0.795 -0.243 1.00 0.00 C ATOM 191 CG LYS A 12 2.934 -1.490 1.095 1.00 0.00 C ATOM 192 CD LYS A 12 4.364 -1.368 1.594 1.00 0.00 C ATOM 193 CE LYS A 12 5.201 -2.570 1.187 1.00 0.00 C ATOM 194 NZ LYS A 12 6.373 -2.760 2.084 1.00 0.00 N ATOM 0 H LYS A 12 0.875 0.575 0.612 1.00 0.00 H new ATOM 0 HA LYS A 12 3.684 1.012 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.781 -1.080 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.510 -1.148 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.254 -1.057 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.670 -2.543 0.999 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.813 -0.459 1.195 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.365 -1.274 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.581 -3.467 1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.546 -2.441 0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.918 -3.589 1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.978 -1.915 2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.043 -2.908 3.059 1.00 0.00 H new ATOM 208 N TRP A 13 1.872 1.587 -2.217 1.00 0.00 N ATOM 209 CA TRP A 13 1.899 2.158 -3.558 1.00 0.00 C ATOM 210 C TRP A 13 2.314 3.626 -3.513 1.00 0.00 C ATOM 211 O TRP A 13 3.082 4.090 -4.356 1.00 0.00 O ATOM 212 CB TRP A 13 0.528 2.021 -4.223 1.00 0.00 C ATOM 213 CG TRP A 13 0.436 0.858 -5.164 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.812 -0.430 -4.913 1.00 0.00 C ATOM 215 CD2 TRP A 13 -0.062 0.877 -6.506 1.00 0.00 C ATOM 216 NE1 TRP A 13 0.577 -1.213 -6.017 1.00 0.00 N ATOM 217 CE2 TRP A 13 0.041 -0.434 -7.008 1.00 0.00 C ATOM 218 CE3 TRP A 13 -0.588 1.875 -7.332 1.00 0.00 C ATOM 219 CZ2 TRP A 13 -0.361 -0.772 -8.298 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -0.986 1.539 -8.612 1.00 0.00 C ATOM 221 CH2 TRP A 13 -0.872 0.226 -9.084 1.00 0.00 C ATOM 0 H TRP A 13 0.936 1.413 -1.851 1.00 0.00 H new ATOM 0 HA TRP A 13 2.634 1.609 -4.146 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.233 1.915 -3.450 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.303 2.938 -4.768 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.233 -0.782 -3.983 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.770 -2.212 -6.087 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.682 2.890 -6.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.273 -1.784 -8.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.392 2.302 -9.259 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.194 -0.005 -10.089 1.00 0.00 H new ATOM 232 N ASN A 14 1.802 4.351 -2.523 1.00 0.00 N ATOM 233 CA ASN A 14 2.124 5.765 -2.367 1.00 0.00 C ATOM 234 C ASN A 14 3.627 5.961 -2.212 1.00 0.00 C ATOM 235 O ASN A 14 4.239 6.742 -2.942 1.00 0.00 O ATOM 236 CB ASN A 14 1.393 6.346 -1.156 1.00 0.00 C ATOM 237 CG ASN A 14 -0.055 6.683 -1.461 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.481 6.654 -2.616 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.818 7.007 -0.425 1.00 0.00 N ATOM 0 H ASN A 14 1.163 3.983 -1.818 1.00 0.00 H new ATOM 0 HA ASN A 14 1.796 6.290 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.431 5.631 -0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.910 7.245 -0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.799 7.245 -0.569 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.423 7.018 0.515 1.00 0.00 H new ATOM 246 N LYS A 15 4.218 5.242 -1.263 1.00 0.00 N ATOM 247 CA LYS A 15 5.652 5.332 -1.017 1.00 0.00 C ATOM 248 C LYS A 15 6.434 4.914 -2.258 1.00 0.00 C ATOM 249 O LYS A 15 7.505 5.451 -2.541 1.00 0.00 O ATOM 250 CB LYS A 15 6.045 4.451 0.170 1.00 0.00 C ATOM 251 CG LYS A 15 6.100 5.201 1.491 1.00 0.00 C ATOM 252 CD LYS A 15 7.295 4.771 2.327 1.00 0.00 C ATOM 253 CE LYS A 15 7.492 5.681 3.529 1.00 0.00 C ATOM 254 NZ LYS A 15 8.184 4.984 4.647 1.00 0.00 N ATOM 0 H LYS A 15 3.725 4.591 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 15 5.895 6.368 -0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.331 3.632 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.020 4.005 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.155 6.273 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.181 5.024 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.153 3.745 2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.194 4.781 1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.072 6.554 3.231 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.523 6.044 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.299 5.639 5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.618 4.165 4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.119 4.660 4.328 1.00 0.00 H new ATOM 268 N TRP A 16 5.888 3.952 -2.994 1.00 0.00 N ATOM 269 CA TRP A 16 6.530 3.460 -4.207 1.00 0.00 C ATOM 270 C TRP A 16 6.614 4.563 -5.257 1.00 0.00 C ATOM 271 O TRP A 16 7.619 4.693 -5.956 1.00 0.00 O ATOM 272 CB TRP A 16 5.758 2.261 -4.765 1.00 0.00 C ATOM 273 CG TRP A 16 6.590 1.019 -4.880 1.00 0.00 C ATOM 274 CD1 TRP A 16 6.919 0.357 -6.027 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.195 0.289 -3.806 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.693 -0.739 -5.734 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.876 -0.803 -4.377 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.228 0.453 -2.419 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.582 -1.725 -3.608 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.928 -0.463 -1.657 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.597 -1.540 -2.252 1.00 0.00 C ATOM 0 H TRP A 16 5.002 3.498 -2.772 1.00 0.00 H new ATOM 0 HA TRP A 16 7.542 3.144 -3.956 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.902 2.058 -4.121 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.364 2.518 -5.748 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.615 0.652 -7.020 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.070 -1.398 -6.415 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.716 1.281 -1.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.099 -2.556 -4.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.960 -0.346 -0.584 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.135 -2.238 -1.628 1.00 0.00 H new ATOM 292 N ALA A 17 5.552 5.357 -5.360 1.00 0.00 N ATOM 293 CA ALA A 17 5.507 6.450 -6.321 1.00 0.00 C ATOM 294 C ALA A 17 6.577 7.491 -6.016 1.00 0.00 C ATOM 295 O ALA A 17 7.140 8.103 -6.923 1.00 0.00 O ATOM 296 CB ALA A 17 4.126 7.091 -6.327 1.00 0.00 C ATOM 0 H ALA A 17 4.712 5.262 -4.789 1.00 0.00 H new ATOM 0 HA ALA A 17 5.708 6.041 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.107 7.907 -7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.380 6.345 -6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.901 7.481 -5.334 1.00 0.00 H new ATOM 302 N LEU A 18 6.858 7.680 -4.732 1.00 0.00 N ATOM 303 CA LEU A 18 7.871 8.641 -4.307 1.00 0.00 C ATOM 304 C LEU A 18 9.262 8.114 -4.630 1.00 0.00 C ATOM 305 O LEU A 18 10.110 8.838 -5.151 1.00 0.00 O ATOM 306 CB LEU A 18 7.759 8.924 -2.803 1.00 0.00 C ATOM 307 CG LEU A 18 6.365 8.740 -2.201 1.00 0.00 C ATOM 308 CD1 LEU A 18 6.345 9.207 -0.753 1.00 0.00 C ATOM 309 CD2 LEU A 18 5.325 9.489 -3.020 1.00 0.00 C ATOM 0 H LEU A 18 6.400 7.182 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 18 7.704 9.572 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.453 8.270 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.083 9.948 -2.618 1.00 0.00 H new ATOM 0 HG LEU A 18 6.118 7.679 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.346 9.069 -0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.061 8.625 -0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.614 10.262 -0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.340 9.346 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.567 10.552 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.322 9.107 -4.041 1.00 0.00 H new ATOM 321 N SER A 19 9.484 6.842 -4.320 1.00 0.00 N ATOM 322 CA SER A 19 10.768 6.204 -4.577 1.00 0.00 C ATOM 323 C SER A 19 10.955 5.935 -6.068 1.00 0.00 C ATOM 324 O SER A 19 12.082 5.842 -6.555 1.00 0.00 O ATOM 325 CB SER A 19 10.875 4.893 -3.795 1.00 0.00 C ATOM 326 OG SER A 19 12.140 4.285 -3.990 1.00 0.00 O ATOM 0 H SER A 19 8.789 6.232 -3.889 1.00 0.00 H new ATOM 0 HA SER A 19 11.554 6.883 -4.247 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.720 5.085 -2.733 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.087 4.211 -4.113 1.00 0.00 H new ATOM 0 HG SER A 19 12.184 3.450 -3.479 1.00 0.00 H new ATOM 332 N ARG A 20 9.843 5.812 -6.791 1.00 0.00 N ATOM 333 CA ARG A 20 9.891 5.555 -8.227 1.00 0.00 C ATOM 334 C ARG A 20 10.665 6.652 -8.951 1.00 0.00 C ATOM 335 O ARG A 20 10.551 7.832 -8.619 1.00 0.00 O ATOM 336 CB ARG A 20 8.472 5.450 -8.794 1.00 0.00 C ATOM 337 CG ARG A 20 8.173 4.105 -9.435 1.00 0.00 C ATOM 338 CD ARG A 20 7.154 4.236 -10.555 1.00 0.00 C ATOM 339 NE ARG A 20 7.538 5.255 -11.529 1.00 0.00 N ATOM 340 CZ ARG A 20 8.534 5.109 -12.400 1.00 0.00 C ATOM 341 NH1 ARG A 20 9.247 3.990 -12.423 1.00 0.00 N ATOM 342 NH2 ARG A 20 8.817 6.085 -13.252 1.00 0.00 N ATOM 0 H ARG A 20 8.901 5.886 -6.406 1.00 0.00 H new ATOM 0 HA ARG A 20 10.408 4.609 -8.386 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.755 5.629 -7.993 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.326 6.237 -9.534 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.094 3.675 -9.828 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.797 3.416 -8.679 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.044 3.276 -11.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.181 4.487 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 20 7.012 6.129 -11.542 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.033 3.235 -11.771 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.009 3.884 -13.093 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.272 6.947 -13.240 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.580 5.974 -13.920 1.00 0.00 H new HETATM 356 N NH2 A 21 11.453 6.259 -9.945 1.00 0.00 N TER 359 NH2 A 21