USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 165:sc= -0.0114 (180deg=-0.177) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 153:sc=-0.00341 (180deg=-0.804) USER MOD Single : A 13 SER OG : rot 70:sc= 0.0401 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.152 K(o=-0.15,f=-2.4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.455 -9.486 -7.170 1.00 0.00 N ATOM 2 CA ALA A 1 12.429 -8.740 -5.885 1.00 0.00 C ATOM 3 C ALA A 1 11.211 -9.127 -5.052 1.00 0.00 C ATOM 4 O ALA A 1 10.077 -9.066 -5.528 1.00 0.00 O ATOM 5 CB ALA A 1 12.435 -7.241 -6.144 1.00 0.00 C ATOM 0 H1 ALA A 1 13.293 -9.205 -7.718 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.494 -10.507 -6.978 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.596 -9.269 -7.715 1.00 0.00 H new ATOM 0 HA ALA A 1 13.324 -9.005 -5.322 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.416 -6.707 -5.194 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.336 -6.970 -6.694 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.557 -6.970 -6.730 1.00 0.00 H new ATOM 13 N LYS A 2 11.453 -9.525 -3.808 1.00 0.00 N ATOM 14 CA LYS A 2 10.375 -9.921 -2.909 1.00 0.00 C ATOM 15 C LYS A 2 9.992 -8.775 -1.979 1.00 0.00 C ATOM 16 O LYS A 2 9.670 -8.991 -0.811 1.00 0.00 O ATOM 17 CB LYS A 2 10.790 -11.144 -2.089 1.00 0.00 C ATOM 18 CG LYS A 2 9.618 -11.999 -1.635 1.00 0.00 C ATOM 19 CD LYS A 2 9.327 -11.809 -0.155 1.00 0.00 C ATOM 20 CE LYS A 2 8.738 -13.066 0.464 1.00 0.00 C ATOM 21 NZ LYS A 2 9.014 -13.149 1.925 1.00 0.00 N ATOM 0 H LYS A 2 12.386 -9.582 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 2 9.506 -10.177 -3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.467 -11.757 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.347 -10.812 -1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.733 -11.742 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.835 -13.049 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.246 -11.542 0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.634 -10.978 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.661 -13.082 0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.151 -13.943 -0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.596 -14.020 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.042 -13.159 2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.598 -12.325 2.404 1.00 0.00 H new ATOM 35 N LYS A 3 10.031 -7.555 -2.504 1.00 0.00 N ATOM 36 CA LYS A 3 9.687 -6.374 -1.720 1.00 0.00 C ATOM 37 C LYS A 3 8.433 -5.712 -2.250 1.00 0.00 C ATOM 38 O LYS A 3 8.303 -4.488 -2.229 1.00 0.00 O ATOM 39 CB LYS A 3 10.847 -5.377 -1.709 1.00 0.00 C ATOM 40 CG LYS A 3 10.824 -4.430 -0.521 1.00 0.00 C ATOM 41 CD LYS A 3 11.224 -5.138 0.764 1.00 0.00 C ATOM 42 CE LYS A 3 12.721 -5.400 0.812 1.00 0.00 C ATOM 43 NZ LYS A 3 13.498 -4.143 0.995 1.00 0.00 N ATOM 0 H LYS A 3 10.297 -7.358 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 3 9.494 -6.699 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.788 -5.927 -1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.822 -4.793 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.503 -3.597 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.825 -4.009 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.932 -4.531 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.685 -6.082 0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.944 -6.087 1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.034 -5.889 -0.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.472 -4.375 1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.512 -3.610 0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.053 -3.565 1.736 1.00 0.00 H new ATOM 57 N VAL A 4 7.478 -6.536 -2.661 1.00 0.00 N ATOM 58 CA VAL A 4 6.196 -6.024 -3.120 1.00 0.00 C ATOM 59 C VAL A 4 5.503 -5.367 -1.933 1.00 0.00 C ATOM 60 O VAL A 4 4.525 -4.634 -2.076 1.00 0.00 O ATOM 61 CB VAL A 4 5.301 -7.139 -3.697 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.056 -8.222 -2.657 1.00 0.00 C ATOM 63 CG2 VAL A 4 3.985 -6.564 -4.199 1.00 0.00 C ATOM 0 H VAL A 4 7.566 -7.552 -2.686 1.00 0.00 H new ATOM 0 HA VAL A 4 6.368 -5.307 -3.923 1.00 0.00 H new ATOM 0 HB VAL A 4 5.819 -7.591 -4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.422 -9.000 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.008 -8.656 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.562 -7.787 -1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.368 -7.367 -4.602 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.460 -6.082 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.183 -5.831 -4.981 1.00 0.00 H new ATOM 73 N PHE A 5 6.063 -5.644 -0.755 1.00 0.00 N ATOM 74 CA PHE A 5 5.591 -5.115 0.509 1.00 0.00 C ATOM 75 C PHE A 5 5.329 -3.620 0.429 1.00 0.00 C ATOM 76 O PHE A 5 4.501 -3.078 1.160 1.00 0.00 O ATOM 77 CB PHE A 5 6.645 -5.418 1.576 1.00 0.00 C ATOM 78 CG PHE A 5 6.195 -5.125 2.978 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.993 -5.624 3.453 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.974 -4.349 3.822 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.576 -5.356 4.742 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.562 -4.077 5.113 1.00 0.00 C ATOM 83 CZ PHE A 5 5.362 -4.581 5.573 1.00 0.00 C ATOM 0 H PHE A 5 6.874 -6.256 -0.659 1.00 0.00 H new ATOM 0 HA PHE A 5 4.643 -5.588 0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.925 -6.469 1.507 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.541 -4.835 1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.375 -6.230 2.807 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.914 -3.952 3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.637 -5.752 5.100 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.178 -3.471 5.761 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.038 -4.370 6.581 1.00 0.00 H new ATOM 93 N LYS A 6 6.036 -2.971 -0.471 1.00 0.00 N ATOM 94 CA LYS A 6 5.889 -1.537 -0.674 1.00 0.00 C ATOM 95 C LYS A 6 4.533 -1.230 -1.290 1.00 0.00 C ATOM 96 O LYS A 6 3.900 -0.229 -0.956 1.00 0.00 O ATOM 97 CB LYS A 6 7.009 -1.004 -1.569 1.00 0.00 C ATOM 98 CG LYS A 6 7.267 0.485 -1.401 1.00 0.00 C ATOM 99 CD LYS A 6 8.747 0.811 -1.518 1.00 0.00 C ATOM 100 CE LYS A 6 9.080 2.135 -0.850 1.00 0.00 C ATOM 101 NZ LYS A 6 10.543 2.413 -0.867 1.00 0.00 N ATOM 0 H LYS A 6 6.724 -3.413 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 6 5.956 -1.042 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.927 -1.550 -1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.757 -1.205 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.711 1.039 -2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.897 0.812 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.333 0.014 -1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.030 0.852 -2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.551 2.941 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.725 2.121 0.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.729 3.325 -0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.046 1.657 -0.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.878 2.452 -1.851 1.00 0.00 H new ATOM 115 N ARG A 7 4.082 -2.106 -2.179 1.00 0.00 N ATOM 116 CA ARG A 7 2.789 -1.928 -2.819 1.00 0.00 C ATOM 117 C ARG A 7 1.682 -2.001 -1.776 1.00 0.00 C ATOM 118 O ARG A 7 0.652 -1.337 -1.899 1.00 0.00 O ATOM 119 CB ARG A 7 2.568 -2.993 -3.892 1.00 0.00 C ATOM 120 CG ARG A 7 2.770 -2.480 -5.309 1.00 0.00 C ATOM 121 CD ARG A 7 2.058 -3.359 -6.325 1.00 0.00 C ATOM 122 NE ARG A 7 2.962 -4.328 -6.940 1.00 0.00 N ATOM 123 CZ ARG A 7 2.656 -5.050 -8.015 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.470 -4.917 -8.597 1.00 0.00 N ATOM 125 NH2 ARG A 7 3.538 -5.907 -8.512 1.00 0.00 N ATOM 0 H ARG A 7 4.590 -2.941 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 7 2.769 -0.948 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.251 -3.823 -3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.556 -3.387 -3.798 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.397 -1.459 -5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.835 -2.447 -5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.239 -3.887 -5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.617 -2.733 -7.100 1.00 0.00 H new ATOM 0 HE ARG A 7 3.882 -4.459 -6.520 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.788 -4.259 -8.220 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.241 -5.473 -9.421 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.451 -6.013 -8.070 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.303 -6.460 -9.336 1.00 0.00 H new ATOM 139 N LEU A 8 1.906 -2.810 -0.742 1.00 0.00 N ATOM 140 CA LEU A 8 0.932 -2.964 0.327 1.00 0.00 C ATOM 141 C LEU A 8 0.750 -1.649 1.072 1.00 0.00 C ATOM 142 O LEU A 8 -0.377 -1.225 1.331 1.00 0.00 O ATOM 143 CB LEU A 8 1.368 -4.065 1.296 1.00 0.00 C ATOM 144 CG LEU A 8 0.747 -5.438 1.035 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.452 -6.131 -0.122 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.807 -6.297 2.289 1.00 0.00 C ATOM 0 H LEU A 8 2.753 -3.366 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.022 -3.250 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.453 -4.159 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.117 -3.756 2.311 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.300 -5.297 0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.997 -7.107 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.358 -5.523 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.507 -6.260 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.361 -7.270 2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.846 -6.430 2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.257 -5.807 3.092 1.00 0.00 H new ATOM 158 N GLU A 9 1.860 -0.997 1.404 1.00 0.00 N ATOM 159 CA GLU A 9 1.796 0.278 2.104 1.00 0.00 C ATOM 160 C GLU A 9 1.140 1.328 1.216 1.00 0.00 C ATOM 161 O GLU A 9 0.524 2.274 1.707 1.00 0.00 O ATOM 162 CB GLU A 9 3.195 0.735 2.532 1.00 0.00 C ATOM 163 CG GLU A 9 4.110 1.092 1.372 1.00 0.00 C ATOM 164 CD GLU A 9 5.068 2.218 1.710 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.879 2.047 2.645 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.007 3.270 1.040 1.00 0.00 O ATOM 0 H GLU A 9 2.804 -1.327 1.202 1.00 0.00 H new ATOM 0 HA GLU A 9 1.193 0.150 3.003 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.099 1.602 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.661 -0.057 3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.680 0.210 1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.505 1.380 0.512 1.00 0.00 H new ATOM 173 N LYS A 10 1.261 1.144 -0.098 1.00 0.00 N ATOM 174 CA LYS A 10 0.665 2.066 -1.053 1.00 0.00 C ATOM 175 C LYS A 10 -0.852 1.931 -1.037 1.00 0.00 C ATOM 176 O LYS A 10 -1.574 2.923 -1.137 1.00 0.00 O ATOM 177 CB LYS A 10 1.204 1.803 -2.460 1.00 0.00 C ATOM 178 CG LYS A 10 2.421 2.645 -2.810 1.00 0.00 C ATOM 179 CD LYS A 10 3.248 1.999 -3.910 1.00 0.00 C ATOM 180 CE LYS A 10 2.676 2.298 -5.286 1.00 0.00 C ATOM 181 NZ LYS A 10 1.874 1.160 -5.814 1.00 0.00 N ATOM 0 H LYS A 10 1.766 0.365 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 10 0.931 3.083 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.464 0.748 -2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.415 2.000 -3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.099 3.636 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.038 2.781 -1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.275 2.361 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.282 0.921 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.050 3.189 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.489 2.520 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.157 1.519 -6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.501 0.494 -6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.404 0.671 -5.026 1.00 0.00 H new ATOM 195 N LEU A 11 -1.330 0.697 -0.899 1.00 0.00 N ATOM 196 CA LEU A 11 -2.762 0.441 -0.857 1.00 0.00 C ATOM 197 C LEU A 11 -3.367 1.053 0.398 1.00 0.00 C ATOM 198 O LEU A 11 -4.503 1.527 0.386 1.00 0.00 O ATOM 199 CB LEU A 11 -3.039 -1.065 -0.902 1.00 0.00 C ATOM 200 CG LEU A 11 -3.895 -1.531 -2.081 1.00 0.00 C ATOM 201 CD1 LEU A 11 -5.266 -0.873 -2.037 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.198 -1.226 -3.398 1.00 0.00 C ATOM 0 H LEU A 11 -0.748 -0.136 -0.815 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.224 0.902 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.086 -1.593 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.534 -1.356 0.024 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.029 -2.610 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.862 -1.216 -2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.768 -1.141 -1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.152 0.210 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.821 -1.564 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.034 -0.152 -3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.239 -1.743 -3.430 1.00 0.00 H new ATOM 214 N PHE A 12 -2.593 1.052 1.479 1.00 0.00 N ATOM 215 CA PHE A 12 -3.049 1.622 2.738 1.00 0.00 C ATOM 216 C PHE A 12 -3.196 3.132 2.606 1.00 0.00 C ATOM 217 O PHE A 12 -4.041 3.744 3.261 1.00 0.00 O ATOM 218 CB PHE A 12 -2.070 1.283 3.865 1.00 0.00 C ATOM 219 CG PHE A 12 -2.746 0.889 5.147 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.688 1.720 5.732 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.439 -0.312 5.767 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.312 1.360 6.912 1.00 0.00 C ATOM 223 CE2 PHE A 12 -3.060 -0.677 6.946 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.997 0.160 7.520 1.00 0.00 C ATOM 0 H PHE A 12 -1.650 0.664 1.507 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.021 1.193 2.983 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.422 0.469 3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.430 2.145 4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.937 2.659 5.261 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.706 -0.970 5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.045 2.016 7.358 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.813 -1.616 7.419 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.482 -0.123 8.442 1.00 0.00 H new ATOM 234 N SER A 13 -2.375 3.728 1.745 1.00 0.00 N ATOM 235 CA SER A 13 -2.423 5.164 1.519 1.00 0.00 C ATOM 236 C SER A 13 -3.724 5.547 0.827 1.00 0.00 C ATOM 237 O SER A 13 -4.291 6.607 1.091 1.00 0.00 O ATOM 238 CB SER A 13 -1.227 5.612 0.676 1.00 0.00 C ATOM 239 OG SER A 13 -0.016 5.483 1.399 1.00 0.00 O ATOM 0 H SER A 13 -1.671 3.237 1.195 1.00 0.00 H new ATOM 0 HA SER A 13 -2.378 5.667 2.485 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.176 5.015 -0.234 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.362 6.649 0.370 1.00 0.00 H new ATOM 0 HG SER A 13 0.192 4.533 1.521 1.00 0.00 H new ATOM 245 N LYS A 14 -4.200 4.671 -0.054 1.00 0.00 N ATOM 246 CA LYS A 14 -5.443 4.917 -0.771 1.00 0.00 C ATOM 247 C LYS A 14 -6.621 4.899 0.194 1.00 0.00 C ATOM 248 O LYS A 14 -7.567 5.673 0.050 1.00 0.00 O ATOM 249 CB LYS A 14 -5.643 3.873 -1.872 1.00 0.00 C ATOM 250 CG LYS A 14 -5.329 4.391 -3.266 1.00 0.00 C ATOM 251 CD LYS A 14 -3.835 4.595 -3.462 1.00 0.00 C ATOM 252 CE LYS A 14 -3.536 5.297 -4.777 1.00 0.00 C ATOM 253 NZ LYS A 14 -3.392 4.332 -5.902 1.00 0.00 N ATOM 0 H LYS A 14 -3.744 3.789 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.385 5.902 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.010 3.011 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.675 3.524 -1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.702 3.686 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.851 5.334 -3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.436 5.183 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.329 3.630 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.337 6.001 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.619 5.878 -4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.189 4.851 -6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.611 3.676 -5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.275 3.795 -6.014 1.00 0.00 H new ATOM 267 N ILE A 15 -6.548 4.020 1.189 1.00 0.00 N ATOM 268 CA ILE A 15 -7.602 3.917 2.186 1.00 0.00 C ATOM 269 C ILE A 15 -7.646 5.179 3.038 1.00 0.00 C ATOM 270 O ILE A 15 -8.707 5.587 3.510 1.00 0.00 O ATOM 271 CB ILE A 15 -7.403 2.692 3.100 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.214 1.427 2.260 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.585 2.534 4.044 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.874 0.202 3.081 1.00 0.00 C ATOM 0 H ILE A 15 -5.772 3.372 1.324 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.545 3.798 1.652 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.505 2.848 3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.127 1.235 1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.421 1.599 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.428 1.664 4.682 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.678 3.426 4.663 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.498 2.398 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.754 -0.657 2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.945 0.374 3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.678 0.005 3.790 1.00 0.00 H new ATOM 286 N GLN A 16 -6.485 5.800 3.219 1.00 0.00 N ATOM 287 CA GLN A 16 -6.390 7.025 4.000 1.00 0.00 C ATOM 288 C GLN A 16 -7.084 8.171 3.272 1.00 0.00 C ATOM 289 O GLN A 16 -7.621 9.084 3.899 1.00 0.00 O ATOM 290 CB GLN A 16 -4.925 7.380 4.261 1.00 0.00 C ATOM 291 CG GLN A 16 -4.179 6.329 5.068 1.00 0.00 C ATOM 292 CD GLN A 16 -3.586 6.887 6.347 1.00 0.00 C ATOM 293 OE1 GLN A 16 -4.261 6.974 7.372 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.315 7.269 6.292 1.00 0.00 N ATOM 0 H GLN A 16 -5.598 5.474 2.835 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.886 6.864 4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.418 7.520 3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.879 8.332 4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.860 5.514 5.313 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.382 5.906 4.457 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.793 7.179 5.421 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.861 7.652 7.121 1.00 0.00 H new ATOM 303 N ASN A 17 -7.074 8.111 1.942 1.00 0.00 N ATOM 304 CA ASN A 17 -7.708 9.140 1.128 1.00 0.00 C ATOM 305 C ASN A 17 -9.227 9.053 1.237 1.00 0.00 C ATOM 306 O ASN A 17 -9.924 10.063 1.144 1.00 0.00 O ATOM 307 CB ASN A 17 -7.280 9.001 -0.334 1.00 0.00 C ATOM 308 CG ASN A 17 -6.028 9.796 -0.649 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.616 10.661 0.125 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.414 9.506 -1.790 1.00 0.00 N ATOM 0 H ASN A 17 -6.634 7.361 1.408 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.388 10.114 1.499 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.105 7.949 -0.560 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.091 9.335 -0.980 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.566 10.008 -2.055 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.790 8.782 -2.402 1.00 0.00 H new ATOM 317 N TRP A 18 -9.733 7.839 1.436 1.00 0.00 N ATOM 318 CA TRP A 18 -11.169 7.622 1.559 1.00 0.00 C ATOM 319 C TRP A 18 -11.635 7.870 2.990 1.00 0.00 C ATOM 320 O TRP A 18 -12.731 8.381 3.218 1.00 0.00 O ATOM 321 CB TRP A 18 -11.531 6.198 1.133 1.00 0.00 C ATOM 322 CG TRP A 18 -10.953 5.805 -0.193 1.00 0.00 C ATOM 323 CD1 TRP A 18 -10.505 6.643 -1.174 1.00 0.00 C ATOM 324 CD2 TRP A 18 -10.762 4.474 -0.685 1.00 0.00 C ATOM 325 NE1 TRP A 18 -10.047 5.914 -2.245 1.00 0.00 N ATOM 326 CE2 TRP A 18 -10.194 4.580 -1.968 1.00 0.00 C ATOM 327 CE3 TRP A 18 -11.016 3.202 -0.163 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -9.877 3.463 -2.737 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -10.700 2.094 -0.927 1.00 0.00 C ATOM 330 CH2 TRP A 18 -10.135 2.231 -2.201 1.00 0.00 C ATOM 0 H TRP A 18 -9.170 6.992 1.515 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.675 8.329 0.902 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -11.182 5.500 1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.616 6.105 1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.510 7.721 -1.116 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.661 6.302 -3.105 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -11.451 3.087 0.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.443 3.566 -3.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -10.892 1.106 -0.535 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.898 1.346 -2.772 1.00 0.00 H new ATOM 341 N LYS A 19 -10.793 7.503 3.952 1.00 0.00 N ATOM 342 CA LYS A 19 -11.118 7.685 5.362 1.00 0.00 C ATOM 343 C LYS A 19 -10.861 9.125 5.797 1.00 0.00 C ATOM 344 O LYS A 19 -9.753 9.474 6.203 1.00 0.00 O ATOM 345 CB LYS A 19 -10.298 6.722 6.224 1.00 0.00 C ATOM 346 CG LYS A 19 -11.132 5.947 7.231 1.00 0.00 C ATOM 347 CD LYS A 19 -10.300 5.512 8.427 1.00 0.00 C ATOM 348 CE LYS A 19 -10.975 4.387 9.195 1.00 0.00 C ATOM 349 NZ LYS A 19 -9.984 3.467 9.818 1.00 0.00 N ATOM 0 H LYS A 19 -9.882 7.078 3.780 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.178 7.468 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.780 6.017 5.574 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.532 7.286 6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.963 6.566 7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.564 5.070 6.749 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.317 5.184 8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.141 6.363 9.090 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.615 4.809 9.970 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.620 3.823 8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.485 2.714 10.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.389 3.044 9.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.385 3.999 10.481 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.890 9.959 5.709 1.00 0.00 N TER 366 NH2 A 20