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+ -125:sc= 0.108 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0206) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0378 K(o=-0.038,f=-1.4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.984 -8.491 -7.951 1.00 0.00 N ATOM 2 CA ALA A 1 11.487 -9.219 -6.757 1.00 0.00 C ATOM 3 C ALA A 1 10.350 -9.540 -5.793 1.00 0.00 C ATOM 4 O ALA A 1 9.176 -9.378 -6.126 1.00 0.00 O ATOM 5 CB ALA A 1 12.559 -8.400 -6.054 1.00 0.00 C ATOM 0 H1 ALA A 1 11.268 -8.999 -8.813 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.947 -8.432 -7.910 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.385 -7.532 -7.967 1.00 0.00 H new ATOM 0 HA ALA A 1 11.924 -10.160 -7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.919 -8.945 -5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.389 -8.222 -6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.139 -7.445 -5.738 1.00 0.00 H new ATOM 13 N LYS A 2 10.706 -9.996 -4.596 1.00 0.00 N ATOM 14 CA LYS A 2 9.714 -10.340 -3.583 1.00 0.00 C ATOM 15 C LYS A 2 9.568 -9.218 -2.559 1.00 0.00 C ATOM 16 O LYS A 2 9.231 -9.462 -1.401 1.00 0.00 O ATOM 17 CB LYS A 2 10.102 -11.644 -2.882 1.00 0.00 C ATOM 18 CG LYS A 2 9.028 -12.718 -2.958 1.00 0.00 C ATOM 19 CD LYS A 2 8.725 -13.305 -1.588 1.00 0.00 C ATOM 20 CE LYS A 2 8.393 -14.786 -1.679 1.00 0.00 C ATOM 21 NZ LYS A 2 7.860 -15.315 -0.393 1.00 0.00 N ATOM 0 H LYS A 2 11.673 -10.136 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 2 8.754 -10.476 -4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.020 -12.027 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.320 -11.433 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.118 -12.294 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.353 -13.512 -3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.584 -13.163 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.888 -12.770 -1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.660 -14.946 -2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.288 -15.342 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.646 -16.327 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.570 -15.186 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.992 -14.802 -0.140 1.00 0.00 H new ATOM 35 N LYS A 3 9.820 -7.987 -2.994 1.00 0.00 N ATOM 36 CA LYS A 3 9.713 -6.829 -2.113 1.00 0.00 C ATOM 37 C LYS A 3 8.548 -5.950 -2.511 1.00 0.00 C ATOM 38 O LYS A 3 8.598 -4.727 -2.377 1.00 0.00 O ATOM 39 CB LYS A 3 11.014 -6.024 -2.118 1.00 0.00 C ATOM 40 CG LYS A 3 11.132 -5.052 -0.955 1.00 0.00 C ATOM 41 CD LYS A 3 10.998 -5.763 0.382 1.00 0.00 C ATOM 42 CE LYS A 3 11.693 -4.994 1.494 1.00 0.00 C ATOM 43 NZ LYS A 3 13.024 -5.576 1.824 1.00 0.00 N ATOM 0 H LYS A 3 10.099 -7.766 -3.950 1.00 0.00 H new ATOM 0 HA LYS A 3 9.534 -7.193 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.858 -6.713 -2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.085 -5.469 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.094 -4.542 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.361 -4.286 -1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.943 -5.884 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.425 -6.763 0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.816 -3.953 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.065 -4.997 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.465 -5.023 2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.905 -6.561 2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.633 -5.550 0.981 1.00 0.00 H new ATOM 57 N VAL A 4 7.470 -6.590 -2.938 1.00 0.00 N ATOM 58 CA VAL A 4 6.256 -5.867 -3.279 1.00 0.00 C ATOM 59 C VAL A 4 5.681 -5.284 -1.994 1.00 0.00 C ATOM 60 O VAL A 4 4.771 -4.457 -2.007 1.00 0.00 O ATOM 61 CB VAL A 4 5.209 -6.777 -3.948 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.002 -5.966 -4.393 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.823 -7.523 -5.123 1.00 0.00 C ATOM 0 H VAL A 4 7.411 -7.601 -3.056 1.00 0.00 H new ATOM 0 HA VAL A 4 6.503 -5.083 -3.994 1.00 0.00 H new ATOM 0 HB VAL A 4 4.873 -7.512 -3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.273 -6.626 -4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.549 -5.483 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.318 -5.206 -5.108 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.069 -8.161 -5.583 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.189 -6.806 -5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.652 -8.137 -4.771 1.00 0.00 H new ATOM 73 N PHE A 5 6.258 -5.739 -0.880 1.00 0.00 N ATOM 74 CA PHE A 5 5.887 -5.314 0.455 1.00 0.00 C ATOM 75 C PHE A 5 5.731 -3.805 0.546 1.00 0.00 C ATOM 76 O PHE A 5 4.968 -3.291 1.364 1.00 0.00 O ATOM 77 CB PHE A 5 6.962 -5.805 1.428 1.00 0.00 C ATOM 78 CG PHE A 5 6.627 -5.576 2.874 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.787 -6.447 3.551 1.00 0.00 C ATOM 80 CD2 PHE A 5 7.152 -4.491 3.557 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.478 -6.239 4.882 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.846 -4.277 4.888 1.00 0.00 C ATOM 83 CZ PHE A 5 6.008 -5.153 5.551 1.00 0.00 C ATOM 0 H PHE A 5 7.011 -6.427 -0.890 1.00 0.00 H new ATOM 0 HA PHE A 5 4.918 -5.743 0.711 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.123 -6.871 1.267 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.902 -5.302 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.370 -7.297 3.032 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.808 -3.804 3.043 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.823 -6.925 5.398 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.261 -3.427 5.409 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.768 -4.989 6.591 1.00 0.00 H new ATOM 93 N LYS A 6 6.448 -3.109 -0.309 1.00 0.00 N ATOM 94 CA LYS A 6 6.392 -1.654 -0.350 1.00 0.00 C ATOM 95 C LYS A 6 5.036 -1.201 -0.867 1.00 0.00 C ATOM 96 O LYS A 6 4.457 -0.238 -0.364 1.00 0.00 O ATOM 97 CB LYS A 6 7.510 -1.097 -1.234 1.00 0.00 C ATOM 98 CG LYS A 6 7.956 0.302 -0.840 1.00 0.00 C ATOM 99 CD LYS A 6 9.470 0.439 -0.885 1.00 0.00 C ATOM 100 CE LYS A 6 9.950 1.600 -0.028 1.00 0.00 C ATOM 101 NZ LYS A 6 11.219 2.183 -0.542 1.00 0.00 N ATOM 0 H LYS A 6 7.082 -3.525 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 6 6.532 -1.271 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.367 -1.769 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.170 -1.083 -2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.504 1.032 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.599 0.529 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.931 -0.486 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.792 0.588 -1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.181 2.372 0.000 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.096 1.258 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.512 2.971 0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.960 1.453 -0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.073 2.533 -1.511 1.00 0.00 H new ATOM 115 N ARG A 7 4.521 -1.918 -1.860 1.00 0.00 N ATOM 116 CA ARG A 7 3.218 -1.602 -2.424 1.00 0.00 C ATOM 117 C ARG A 7 2.148 -1.721 -1.346 1.00 0.00 C ATOM 118 O ARG A 7 1.137 -1.021 -1.379 1.00 0.00 O ATOM 119 CB ARG A 7 2.895 -2.535 -3.593 1.00 0.00 C ATOM 120 CG ARG A 7 3.195 -1.931 -4.954 1.00 0.00 C ATOM 121 CD ARG A 7 2.215 -2.420 -6.008 1.00 0.00 C ATOM 122 NE ARG A 7 2.255 -1.599 -7.216 1.00 0.00 N ATOM 123 CZ ARG A 7 3.213 -1.680 -8.136 1.00 0.00 C ATOM 124 NH1 ARG A 7 4.211 -2.542 -7.991 1.00 0.00 N ATOM 125 NH2 ARG A 7 3.173 -0.896 -9.205 1.00 0.00 N ATOM 0 H ARG A 7 4.986 -2.719 -2.288 1.00 0.00 H new ATOM 0 HA ARG A 7 3.238 -0.579 -2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.466 -3.457 -3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.840 -2.806 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.149 -0.844 -4.889 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.211 -2.190 -5.252 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.445 -3.454 -6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.206 -2.411 -5.597 1.00 0.00 H new ATOM 0 HE ARG A 7 1.504 -0.924 -7.363 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.247 -3.147 -7.171 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.942 -2.599 -8.700 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.408 -0.231 -9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.907 -0.958 -9.910 1.00 0.00 H new ATOM 139 N LEU A 8 2.389 -2.608 -0.380 1.00 0.00 N ATOM 140 CA LEU A 8 1.454 -2.809 0.717 1.00 0.00 C ATOM 141 C LEU A 8 1.283 -1.520 1.508 1.00 0.00 C ATOM 142 O LEU A 8 0.168 -1.151 1.877 1.00 0.00 O ATOM 143 CB LEU A 8 1.942 -3.932 1.636 1.00 0.00 C ATOM 144 CG LEU A 8 0.844 -4.859 2.164 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.782 -6.136 1.340 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.079 -5.181 3.633 1.00 0.00 C ATOM 0 H LEU A 8 3.222 -3.195 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 8 0.488 -3.095 0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.674 -4.532 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.460 -3.487 2.485 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.113 -4.346 2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.004 -6.783 1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.566 -5.888 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.740 -6.653 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.289 -5.841 3.992 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.044 -5.675 3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.072 -4.258 4.213 1.00 0.00 H new ATOM 158 N GLU A 9 2.393 -0.828 1.754 1.00 0.00 N ATOM 159 CA GLU A 9 2.348 0.429 2.489 1.00 0.00 C ATOM 160 C GLU A 9 1.575 1.468 1.692 1.00 0.00 C ATOM 161 O GLU A 9 0.853 2.289 2.256 1.00 0.00 O ATOM 162 CB GLU A 9 3.762 0.931 2.785 1.00 0.00 C ATOM 163 CG GLU A 9 3.883 1.663 4.111 1.00 0.00 C ATOM 164 CD GLU A 9 5.301 1.666 4.648 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.243 1.772 3.836 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.469 1.561 5.881 1.00 0.00 O ATOM 0 H GLU A 9 3.326 -1.115 1.457 1.00 0.00 H new ATOM 0 HA GLU A 9 1.840 0.260 3.438 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.447 0.083 2.784 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.078 1.597 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.543 2.691 3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.223 1.195 4.841 1.00 0.00 H new ATOM 173 N LYS A 10 1.717 1.412 0.372 1.00 0.00 N ATOM 174 CA LYS A 10 1.015 2.335 -0.505 1.00 0.00 C ATOM 175 C LYS A 10 -0.485 2.093 -0.411 1.00 0.00 C ATOM 176 O LYS A 10 -1.286 3.018 -0.553 1.00 0.00 O ATOM 177 CB LYS A 10 1.487 2.167 -1.950 1.00 0.00 C ATOM 178 CG LYS A 10 1.466 3.460 -2.750 1.00 0.00 C ATOM 179 CD LYS A 10 2.771 4.226 -2.605 1.00 0.00 C ATOM 180 CE LYS A 10 3.674 4.024 -3.812 1.00 0.00 C ATOM 181 NZ LYS A 10 4.360 5.285 -4.210 1.00 0.00 N ATOM 0 H LYS A 10 2.311 0.738 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 10 1.234 3.355 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.501 1.767 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.855 1.431 -2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.290 3.235 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.638 4.084 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.559 5.288 -2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.288 3.898 -1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.419 3.262 -3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.083 3.652 -4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.966 5.105 -5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.650 6.005 -4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.944 5.627 -3.420 1.00 0.00 H new ATOM 195 N LEU A 11 -0.858 0.841 -0.157 1.00 0.00 N ATOM 196 CA LEU A 11 -2.261 0.476 -0.027 1.00 0.00 C ATOM 197 C LEU A 11 -2.889 1.209 1.151 1.00 0.00 C ATOM 198 O LEU A 11 -4.050 1.615 1.094 1.00 0.00 O ATOM 199 CB LEU A 11 -2.405 -1.036 0.158 1.00 0.00 C ATOM 200 CG LEU A 11 -3.749 -1.618 -0.282 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.895 -0.901 0.415 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.900 -1.526 -1.793 1.00 0.00 C ATOM 0 H LEU A 11 -0.207 0.065 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.780 0.767 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.611 -1.532 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.251 -1.274 1.210 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.779 -2.670 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.843 -1.329 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.795 -1.019 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.869 0.159 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.862 -1.945 -2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.849 -0.482 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.098 -2.086 -2.274 1.00 0.00 H new ATOM 214 N PHE A 12 -2.111 1.387 2.217 1.00 0.00 N ATOM 215 CA PHE A 12 -2.598 2.084 3.400 1.00 0.00 C ATOM 216 C PHE A 12 -2.969 3.519 3.052 1.00 0.00 C ATOM 217 O PHE A 12 -3.963 4.051 3.547 1.00 0.00 O ATOM 218 CB PHE A 12 -1.542 2.066 4.507 1.00 0.00 C ATOM 219 CG PHE A 12 -2.124 2.040 5.891 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.867 3.110 6.365 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.928 0.946 6.719 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.404 3.089 7.638 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.463 0.920 7.993 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.202 1.993 8.453 1.00 0.00 C ATOM 0 H PHE A 12 -1.147 1.060 2.284 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.488 1.568 3.761 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.903 1.193 4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.906 2.945 4.406 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.028 3.970 5.732 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.351 0.105 6.365 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.981 3.929 7.995 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.304 0.062 8.629 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.621 1.974 9.448 1.00 0.00 H new ATOM 234 N SER A 13 -2.173 4.137 2.185 1.00 0.00 N ATOM 235 CA SER A 13 -2.433 5.506 1.762 1.00 0.00 C ATOM 236 C SER A 13 -3.774 5.587 1.046 1.00 0.00 C ATOM 237 O SER A 13 -4.471 6.599 1.122 1.00 0.00 O ATOM 238 CB SER A 13 -1.315 6.004 0.844 1.00 0.00 C ATOM 239 OG SER A 13 -0.319 6.693 1.580 1.00 0.00 O ATOM 0 H SER A 13 -1.346 3.713 1.764 1.00 0.00 H new ATOM 0 HA SER A 13 -2.465 6.142 2.646 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.866 5.159 0.321 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.732 6.664 0.084 1.00 0.00 H new ATOM 0 HG SER A 13 0.385 6.999 0.971 1.00 0.00 H new ATOM 245 N LYS A 14 -4.136 4.506 0.361 1.00 0.00 N ATOM 246 CA LYS A 14 -5.402 4.449 -0.355 1.00 0.00 C ATOM 247 C LYS A 14 -6.565 4.551 0.623 1.00 0.00 C ATOM 248 O LYS A 14 -7.613 5.110 0.302 1.00 0.00 O ATOM 249 CB LYS A 14 -5.503 3.150 -1.158 1.00 0.00 C ATOM 250 CG LYS A 14 -4.371 2.960 -2.155 1.00 0.00 C ATOM 251 CD LYS A 14 -4.705 1.888 -3.179 1.00 0.00 C ATOM 252 CE LYS A 14 -3.674 1.843 -4.295 1.00 0.00 C ATOM 253 NZ LYS A 14 -3.515 0.470 -4.849 1.00 0.00 N ATOM 0 H LYS A 14 -3.570 3.660 0.288 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.448 5.291 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.513 2.306 -0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.453 3.136 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.172 3.902 -2.665 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.459 2.686 -1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.753 0.916 -2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.691 2.081 -3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.972 2.524 -5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.714 2.195 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.854 0.494 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.141 -0.161 -4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.438 0.117 -5.171 1.00 0.00 H new ATOM 267 N ILE A 15 -6.368 4.013 1.824 1.00 0.00 N ATOM 268 CA ILE A 15 -7.396 4.052 2.852 1.00 0.00 C ATOM 269 C ILE A 15 -7.692 5.490 3.260 1.00 0.00 C ATOM 270 O ILE A 15 -8.833 5.838 3.565 1.00 0.00 O ATOM 271 CB ILE A 15 -6.975 3.248 4.096 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.534 1.837 3.691 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.113 3.193 5.108 1.00 0.00 C ATOM 274 CD1 ILE A 15 -7.682 0.903 3.368 1.00 0.00 C ATOM 0 H ILE A 15 -5.506 3.546 2.106 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.294 3.601 2.431 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.130 3.750 4.567 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.880 1.907 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.944 1.405 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.797 2.621 5.980 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.377 4.205 5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.980 2.713 4.654 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.288 -0.075 3.091 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.325 0.801 4.242 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.260 1.310 2.538 1.00 0.00 H new ATOM 286 N GLN A 16 -6.657 6.325 3.256 1.00 0.00 N ATOM 287 CA GLN A 16 -6.810 7.728 3.618 1.00 0.00 C ATOM 288 C GLN A 16 -7.661 8.456 2.584 1.00 0.00 C ATOM 289 O GLN A 16 -8.384 9.397 2.912 1.00 0.00 O ATOM 290 CB GLN A 16 -5.441 8.400 3.737 1.00 0.00 C ATOM 291 CG GLN A 16 -4.771 8.185 5.084 1.00 0.00 C ATOM 292 CD GLN A 16 -4.111 9.443 5.615 1.00 0.00 C ATOM 293 OE1 GLN A 16 -4.694 10.173 6.417 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.888 9.703 5.169 1.00 0.00 N ATOM 0 H GLN A 16 -5.706 6.054 3.006 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.312 7.780 4.584 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.789 8.018 2.952 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.555 9.470 3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.513 7.837 5.803 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.023 7.398 4.992 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.442 9.070 4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.394 10.535 5.491 1.00 0.00 H new ATOM 303 N ASN A 17 -7.573 8.010 1.335 1.00 0.00 N ATOM 304 CA ASN A 17 -8.339 8.614 0.252 1.00 0.00 C ATOM 305 C ASN A 17 -9.816 8.257 0.373 1.00 0.00 C ATOM 306 O ASN A 17 -10.687 9.034 -0.017 1.00 0.00 O ATOM 307 CB ASN A 17 -7.799 8.152 -1.103 1.00 0.00 C ATOM 308 CG ASN A 17 -8.308 9.004 -2.249 1.00 0.00 C ATOM 309 OD1 ASN A 17 -8.818 10.105 -2.040 1.00 0.00 O ATOM 310 ND2 ASN A 17 -8.172 8.498 -3.469 1.00 0.00 N ATOM 0 H ASN A 17 -6.979 7.232 1.048 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.236 9.697 0.324 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.710 8.183 -1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.086 7.114 -1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.496 9.026 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.743 7.581 -3.596 1.00 0.00 H new ATOM 317 N TRP A 18 -10.091 7.076 0.920 1.00 0.00 N ATOM 318 CA TRP A 18 -11.464 6.616 1.095 1.00 0.00 C ATOM 319 C TRP A 18 -12.091 7.241 2.338 1.00 0.00 C ATOM 320 O TRP A 18 -13.302 7.454 2.393 1.00 0.00 O ATOM 321 CB TRP A 18 -11.502 5.091 1.201 1.00 0.00 C ATOM 322 CG TRP A 18 -11.769 4.412 -0.107 1.00 0.00 C ATOM 323 CD1 TRP A 18 -11.096 3.346 -0.631 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.782 4.755 -1.059 1.00 0.00 C ATOM 325 NE1 TRP A 18 -11.629 3.005 -1.850 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.666 3.855 -2.135 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.777 5.735 -1.106 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -13.507 3.907 -3.244 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -14.611 5.786 -2.207 1.00 0.00 C ATOM 330 CH2 TRP A 18 -14.472 4.876 -3.263 1.00 0.00 C ATOM 0 H TRP A 18 -9.382 6.421 1.249 1.00 0.00 H new ATOM 0 HA TRP A 18 -12.041 6.927 0.224 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.550 4.738 1.598 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.273 4.803 1.916 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.266 2.844 -0.156 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -11.306 2.243 -2.446 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.892 6.440 -0.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -13.401 3.207 -4.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -15.383 6.540 -2.254 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -15.140 4.941 -4.109 1.00 0.00 H new ATOM 341 N LYS A 19 -11.259 7.531 3.333 1.00 0.00 N ATOM 342 CA LYS A 19 -11.733 8.131 4.575 1.00 0.00 C ATOM 343 C LYS A 19 -11.966 9.629 4.402 1.00 0.00 C ATOM 344 O LYS A 19 -13.070 10.126 4.624 1.00 0.00 O ATOM 345 CB LYS A 19 -10.725 7.885 5.699 1.00 0.00 C ATOM 346 CG LYS A 19 -11.365 7.746 7.071 1.00 0.00 C ATOM 347 CD LYS A 19 -10.338 7.888 8.182 1.00 0.00 C ATOM 348 CE LYS A 19 -10.899 8.661 9.365 1.00 0.00 C ATOM 349 NZ LYS A 19 -10.497 8.056 10.665 1.00 0.00 N ATOM 0 H LYS A 19 -10.254 7.360 3.304 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.682 7.663 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.160 6.979 5.477 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.011 8.708 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.139 8.504 7.191 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.854 6.775 7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.018 6.899 8.511 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.454 8.398 7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.551 9.693 9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.987 8.688 9.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.900 8.612 11.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.850 7.079 10.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.460 8.053 10.741 1.00 0.00 H new HETATM 363 N NH2 A 20 -10.921 10.346 4.005 1.00 0.00 N TER 366 NH2 A 20