USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 87:sc= 1.26 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.000881 X(o=-0.00088,f=-0.11) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 142:sc= -0.2 (180deg=-0.815) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -15.892 4.584 0.690 1.00 0.00 N ATOM 43 CA ALA A 4 -14.697 5.223 1.227 1.00 0.00 C ATOM 44 C ALA A 4 -13.845 4.227 2.006 1.00 0.00 C ATOM 45 O ALA A 4 -12.629 4.159 1.824 1.00 0.00 O ATOM 46 CB ALA A 4 -15.081 6.399 2.113 1.00 0.00 C ATOM 0 HA ALA A 4 -14.104 5.591 0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.179 6.867 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.642 7.128 1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.698 6.046 2.940 1.00 0.00 H new ATOM 52 N VAL A 5 -14.490 3.457 2.876 1.00 0.00 N ATOM 53 CA VAL A 5 -13.791 2.464 3.684 1.00 0.00 C ATOM 54 C VAL A 5 -13.138 1.403 2.805 1.00 0.00 C ATOM 55 O VAL A 5 -12.020 0.962 3.074 1.00 0.00 O ATOM 56 CB VAL A 5 -14.745 1.776 4.678 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.810 0.984 3.934 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.968 0.878 5.628 1.00 0.00 C ATOM 0 H VAL A 5 -15.496 3.501 3.040 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.020 2.995 4.242 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.243 2.545 5.268 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.475 0.505 4.652 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.386 1.657 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.333 0.223 3.317 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.658 0.400 6.323 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.441 0.114 5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.247 1.476 6.186 1.00 0.00 H new ATOM 68 N PHE A 6 -13.842 0.997 1.754 1.00 0.00 N ATOM 69 CA PHE A 6 -13.331 -0.014 0.836 1.00 0.00 C ATOM 70 C PHE A 6 -12.047 0.463 0.163 1.00 0.00 C ATOM 71 O PHE A 6 -11.019 -0.214 0.210 1.00 0.00 O ATOM 72 CB PHE A 6 -14.383 -0.348 -0.225 1.00 0.00 C ATOM 73 CG PHE A 6 -15.379 -1.379 0.222 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.237 -1.120 1.279 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.456 -2.608 -0.413 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.155 -2.067 1.693 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.372 -3.558 -0.004 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.222 -3.288 1.051 1.00 0.00 C ATOM 0 H PHE A 6 -14.768 1.353 1.517 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.107 -0.912 1.411 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.914 0.564 -0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.880 -0.706 -1.124 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.188 -0.167 1.785 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.793 -2.826 -1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.819 -1.852 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.424 -4.511 -0.509 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.937 -4.030 1.373 1.00 0.00 H new ATOM 88 N THR A 7 -12.114 1.633 -0.465 1.00 0.00 N ATOM 89 CA THR A 7 -10.959 2.200 -1.149 1.00 0.00 C ATOM 90 C THR A 7 -9.858 2.563 -0.160 1.00 0.00 C ATOM 91 O THR A 7 -8.673 2.379 -0.440 1.00 0.00 O ATOM 92 CB THR A 7 -11.344 3.454 -1.956 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.218 3.916 -2.710 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.832 4.562 -1.033 1.00 0.00 C ATOM 0 H THR A 7 -12.956 2.206 -0.514 1.00 0.00 H new ATOM 0 HA THR A 7 -10.590 1.436 -1.834 1.00 0.00 H new ATOM 0 HB THR A 7 -12.152 3.187 -2.637 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.471 4.713 -3.221 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.098 5.438 -1.625 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.707 4.217 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.041 4.825 -0.331 1.00 0.00 H new ATOM 102 N ASP A 8 -10.255 3.079 0.998 1.00 0.00 N ATOM 103 CA ASP A 8 -9.301 3.467 2.030 1.00 0.00 C ATOM 104 C ASP A 8 -8.439 2.279 2.447 1.00 0.00 C ATOM 105 O ASP A 8 -7.216 2.386 2.529 1.00 0.00 O ATOM 106 CB ASP A 8 -10.036 4.032 3.247 1.00 0.00 C ATOM 107 CG ASP A 8 -9.221 3.915 4.520 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.975 3.926 4.431 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.830 3.813 5.606 1.00 0.00 O ATOM 0 H ASP A 8 -11.232 3.238 1.246 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.650 4.238 1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.277 5.080 3.068 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.981 3.505 3.374 1.00 0.00 H new ATOM 114 N ASN A 9 -9.086 1.148 2.711 1.00 0.00 N ATOM 115 CA ASN A 9 -8.378 -0.059 3.121 1.00 0.00 C ATOM 116 C ASN A 9 -7.314 -0.440 2.097 1.00 0.00 C ATOM 117 O ASN A 9 -6.193 -0.803 2.457 1.00 0.00 O ATOM 118 CB ASN A 9 -9.363 -1.215 3.304 1.00 0.00 C ATOM 119 CG ASN A 9 -8.685 -2.482 3.787 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.956 -3.134 3.039 1.00 0.00 O ATOM 121 ND2 ASN A 9 -8.921 -2.837 5.045 1.00 0.00 N ATOM 0 H ASN A 9 -10.099 1.043 2.648 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.885 0.144 4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.133 -0.923 4.019 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.866 -1.414 2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.491 -3.680 5.426 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.532 -2.267 5.630 1.00 0.00 H new ATOM 128 N TYR A 10 -7.671 -0.355 0.821 1.00 0.00 N ATOM 129 CA TYR A 10 -6.748 -0.693 -0.256 1.00 0.00 C ATOM 130 C TYR A 10 -5.632 0.342 -0.361 1.00 0.00 C ATOM 131 O TYR A 10 -4.463 -0.003 -0.540 1.00 0.00 O ATOM 132 CB TYR A 10 -7.496 -0.789 -1.587 1.00 0.00 C ATOM 133 CG TYR A 10 -8.732 -1.657 -1.525 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.706 -2.893 -0.889 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.926 -1.243 -2.103 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.833 -3.690 -0.831 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.058 -2.033 -2.049 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.006 -3.256 -1.412 1.00 0.00 C ATOM 139 OH TYR A 10 -12.131 -4.046 -1.356 1.00 0.00 O ATOM 0 H TYR A 10 -8.594 -0.055 0.507 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.302 -1.661 -0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.782 0.213 -1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.821 -1.186 -2.346 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.789 -3.236 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.970 -0.287 -2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.796 -4.648 -0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.978 -1.695 -2.503 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.871 -3.594 -1.812 1.00 0.00 H new ATOM 149 N THR A 11 -6.000 1.614 -0.247 1.00 0.00 N ATOM 150 CA THR A 11 -5.032 2.700 -0.329 1.00 0.00 C ATOM 151 C THR A 11 -3.966 2.570 0.753 1.00 0.00 C ATOM 152 O THR A 11 -2.774 2.722 0.485 1.00 0.00 O ATOM 153 CB THR A 11 -5.717 4.074 -0.196 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.816 4.164 -1.110 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.730 5.199 -0.471 1.00 0.00 C ATOM 0 H THR A 11 -6.962 1.917 -0.097 1.00 0.00 H new ATOM 0 HA THR A 11 -4.561 2.630 -1.309 1.00 0.00 H new ATOM 0 HB THR A 11 -6.085 4.175 0.825 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.620 3.789 -0.693 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.236 6.159 -0.371 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.909 5.145 0.244 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.337 5.099 -1.483 1.00 0.00 H new ATOM 163 N ARG A 12 -4.403 2.287 1.976 1.00 0.00 N ATOM 164 CA ARG A 12 -3.485 2.137 3.099 1.00 0.00 C ATOM 165 C ARG A 12 -2.679 0.847 2.973 1.00 0.00 C ATOM 166 O ARG A 12 -1.470 0.832 3.210 1.00 0.00 O ATOM 167 CB ARG A 12 -4.257 2.142 4.420 1.00 0.00 C ATOM 168 CG ARG A 12 -3.371 1.976 5.644 1.00 0.00 C ATOM 169 CD ARG A 12 -3.157 0.509 5.982 1.00 0.00 C ATOM 170 NE ARG A 12 -2.920 0.305 7.409 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.888 0.277 8.318 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.152 0.437 7.950 1.00 0.00 N ATOM 173 NH2 ARG A 12 -3.593 0.086 9.597 1.00 0.00 N ATOM 0 H ARG A 12 -5.386 2.157 2.214 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.794 2.980 3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.808 3.078 4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.994 1.339 4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.408 2.453 5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.825 2.484 6.495 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.031 -0.065 5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.308 0.126 5.415 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.959 0.177 7.725 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.383 0.582 6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.894 0.415 8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.622 -0.040 9.883 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.337 0.065 10.294 1.00 0.00 H new ATOM 187 N LEU A 13 -3.356 -0.233 2.600 1.00 0.00 N ATOM 188 CA LEU A 13 -2.703 -1.528 2.443 1.00 0.00 C ATOM 189 C LEU A 13 -1.604 -1.460 1.387 1.00 0.00 C ATOM 190 O LEU A 13 -0.533 -2.043 1.554 1.00 0.00 O ATOM 191 CB LEU A 13 -3.729 -2.596 2.059 1.00 0.00 C ATOM 192 CG LEU A 13 -3.174 -3.993 1.784 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.017 -4.771 3.081 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.075 -4.744 0.815 1.00 0.00 C ATOM 0 H LEU A 13 -4.356 -0.238 2.401 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.249 -1.795 3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.463 -2.670 2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.261 -2.257 1.170 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.190 -3.888 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.621 -5.763 2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.330 -4.242 3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.988 -4.866 3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.664 -5.737 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.073 -4.838 1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.135 -4.196 -0.125 1.00 0.00 H new ATOM 206 N ARG A 14 -1.877 -0.743 0.302 1.00 0.00 N ATOM 207 CA ARG A 14 -0.912 -0.598 -0.780 1.00 0.00 C ATOM 208 C ARG A 14 0.375 0.049 -0.277 1.00 0.00 C ATOM 209 O ARG A 14 1.472 -0.302 -0.714 1.00 0.00 O ATOM 210 CB ARG A 14 -1.507 0.239 -1.914 1.00 0.00 C ATOM 211 CG ARG A 14 -0.916 -0.076 -3.279 1.00 0.00 C ATOM 212 CD ARG A 14 -1.345 -1.451 -3.767 1.00 0.00 C ATOM 213 NE ARG A 14 -2.585 -1.396 -4.536 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.358 -2.453 -4.760 1.00 0.00 C ATOM 215 NH1 ARG A 14 -3.020 -3.640 -4.275 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.472 -2.324 -5.469 1.00 0.00 N ATOM 0 H ARG A 14 -2.759 -0.254 0.149 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.675 -1.593 -1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.584 0.076 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.351 1.295 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.231 0.681 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.172 -0.031 -3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.555 -1.880 -4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.478 -2.114 -2.912 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.873 -0.497 -4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.165 -3.743 -3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.615 -4.450 -4.448 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.736 -1.412 -5.843 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.065 -3.136 -5.640 1.00 0.00 H new ATOM 230 N LYS A 15 0.234 0.997 0.643 1.00 0.00 N ATOM 231 CA LYS A 15 1.385 1.693 1.207 1.00 0.00 C ATOM 232 C LYS A 15 2.311 0.719 1.927 1.00 0.00 C ATOM 233 O LYS A 15 3.532 0.789 1.785 1.00 0.00 O ATOM 234 CB LYS A 15 0.922 2.784 2.176 1.00 0.00 C ATOM 235 CG LYS A 15 2.056 3.635 2.721 1.00 0.00 C ATOM 236 CD LYS A 15 2.329 4.836 1.830 1.00 0.00 C ATOM 237 CE LYS A 15 3.345 4.507 0.747 1.00 0.00 C ATOM 238 NZ LYS A 15 3.874 5.735 0.092 1.00 0.00 N ATOM 0 H LYS A 15 -0.666 1.301 1.014 1.00 0.00 H new ATOM 0 HA LYS A 15 1.937 2.153 0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.206 3.430 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.395 2.319 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.806 3.975 3.726 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.959 3.030 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.399 5.167 1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.697 5.664 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.170 3.943 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.882 3.866 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.563 5.469 -0.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.090 6.260 -0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.339 6.335 0.803 1.00 0.00 H new ATOM 252 N GLN A 16 1.723 -0.189 2.699 1.00 0.00 N ATOM 253 CA GLN A 16 2.497 -1.178 3.440 1.00 0.00 C ATOM 254 C GLN A 16 3.259 -2.097 2.491 1.00 0.00 C ATOM 255 O GLN A 16 4.445 -2.360 2.685 1.00 0.00 O ATOM 256 CB GLN A 16 1.579 -2.005 4.342 1.00 0.00 C ATOM 257 CG GLN A 16 1.396 -1.415 5.731 1.00 0.00 C ATOM 258 CD GLN A 16 2.480 -1.852 6.697 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.711 -3.046 6.889 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.150 -0.884 7.312 1.00 0.00 N ATOM 0 H GLN A 16 0.714 -0.260 2.828 1.00 0.00 H new ATOM 0 HA GLN A 16 3.219 -0.646 4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.603 -2.099 3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.986 -3.012 4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.393 -0.327 5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.423 -1.713 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.925 0.092 7.122 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.890 -1.117 7.974 1.00 0.00 H new ATOM 269 N MET A 17 2.569 -2.581 1.463 1.00 0.00 N ATOM 270 CA MET A 17 3.181 -3.470 0.483 1.00 0.00 C ATOM 271 C MET A 17 4.197 -2.719 -0.372 1.00 0.00 C ATOM 272 O MET A 17 5.235 -3.266 -0.743 1.00 0.00 O ATOM 273 CB MET A 17 2.108 -4.095 -0.411 1.00 0.00 C ATOM 274 CG MET A 17 1.103 -4.945 0.350 1.00 0.00 C ATOM 275 SD MET A 17 0.347 -6.216 -0.681 1.00 0.00 S ATOM 276 CE MET A 17 -0.069 -7.448 0.550 1.00 0.00 C ATOM 0 H MET A 17 1.586 -2.372 1.287 1.00 0.00 H new ATOM 0 HA MET A 17 3.701 -4.262 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.577 -3.301 -0.936 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.592 -4.711 -1.169 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.600 -5.418 1.197 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.323 -4.301 0.757 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.546 -8.300 0.065 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.839 -7.779 1.054 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.753 -7.016 1.280 1.00 0.00 H new ATOM 286 N ALA A 18 3.890 -1.463 -0.681 1.00 0.00 N ATOM 287 CA ALA A 18 4.778 -0.637 -1.490 1.00 0.00 C ATOM 288 C ALA A 18 6.007 -0.210 -0.695 1.00 0.00 C ATOM 289 O ALA A 18 7.069 0.044 -1.264 1.00 0.00 O ATOM 290 CB ALA A 18 4.033 0.584 -2.011 1.00 0.00 C ATOM 0 H ALA A 18 3.034 -0.996 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 18 5.116 -1.233 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.708 1.192 -2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.190 0.262 -2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.667 1.173 -1.170 1.00 0.00 H new ATOM 296 N VAL A 19 5.856 -0.133 0.623 1.00 0.00 N ATOM 297 CA VAL A 19 6.955 0.263 1.496 1.00 0.00 C ATOM 298 C VAL A 19 8.114 -0.722 1.402 1.00 0.00 C ATOM 299 O VAL A 19 9.271 -0.326 1.260 1.00 0.00 O ATOM 300 CB VAL A 19 6.498 0.363 2.964 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.647 0.034 3.904 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.939 1.747 3.254 1.00 0.00 C ATOM 0 H VAL A 19 4.984 -0.339 1.110 1.00 0.00 H new ATOM 0 HA VAL A 19 7.288 1.245 1.159 1.00 0.00 H new ATOM 0 HB VAL A 19 5.705 -0.366 3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.306 0.110 4.936 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.996 -0.980 3.711 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.464 0.736 3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.621 1.800 4.295 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.709 2.496 3.071 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.085 1.938 2.604 1.00 0.00 H new ATOM 312 N LYS A 20 7.797 -2.010 1.482 1.00 0.00 N ATOM 313 CA LYS A 20 8.811 -3.055 1.404 1.00 0.00 C ATOM 314 C LYS A 20 9.601 -2.950 0.103 1.00 0.00 C ATOM 315 O LYS A 20 10.827 -3.068 0.098 1.00 0.00 O ATOM 316 CB LYS A 20 8.159 -4.436 1.507 1.00 0.00 C ATOM 317 CG LYS A 20 8.052 -4.953 2.931 1.00 0.00 C ATOM 318 CD LYS A 20 7.006 -4.187 3.725 1.00 0.00 C ATOM 319 CE LYS A 20 5.596 -4.597 3.331 1.00 0.00 C ATOM 320 NZ LYS A 20 5.394 -6.069 3.444 1.00 0.00 N ATOM 0 H LYS A 20 6.845 -2.355 1.601 1.00 0.00 H new ATOM 0 HA LYS A 20 9.499 -2.922 2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.162 -4.391 1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.735 -5.146 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.795 -6.012 2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.020 -4.866 3.424 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.154 -4.366 4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.134 -3.117 3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.877 -4.082 3.968 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.399 -4.281 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.437 -6.262 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.507 -6.508 2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.096 -6.466 4.100 1.00 0.00 H new ATOM 334 N LYS A 21 8.892 -2.727 -0.998 1.00 0.00 N ATOM 335 CA LYS A 21 9.527 -2.603 -2.305 1.00 0.00 C ATOM 336 C LYS A 21 10.556 -1.477 -2.305 1.00 0.00 C ATOM 337 O LYS A 21 11.602 -1.580 -2.947 1.00 0.00 O ATOM 338 CB LYS A 21 8.473 -2.345 -3.384 1.00 0.00 C ATOM 339 CG LYS A 21 9.028 -2.381 -4.797 1.00 0.00 C ATOM 340 CD LYS A 21 9.525 -1.014 -5.237 1.00 0.00 C ATOM 341 CE LYS A 21 10.321 -1.100 -6.530 1.00 0.00 C ATOM 342 NZ LYS A 21 9.441 -1.327 -7.709 1.00 0.00 N ATOM 0 H LYS A 21 7.877 -2.628 -1.012 1.00 0.00 H new ATOM 0 HA LYS A 21 10.040 -3.540 -2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.683 -3.090 -3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.015 -1.372 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.845 -3.100 -4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.255 -2.726 -5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.676 -0.344 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.148 -0.582 -4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.886 -0.178 -6.671 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.046 -1.910 -6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.021 -1.380 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.921 -2.219 -7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.765 -0.541 -7.794 1.00 0.00 H new ATOM 356 N TYR A 22 10.254 -0.405 -1.582 1.00 0.00 N ATOM 357 CA TYR A 22 11.152 0.740 -1.500 1.00 0.00 C ATOM 358 C TYR A 22 12.433 0.375 -0.756 1.00 0.00 C ATOM 359 O TYR A 22 13.537 0.687 -1.206 1.00 0.00 O ATOM 360 CB TYR A 22 10.459 1.910 -0.800 1.00 0.00 C ATOM 361 CG TYR A 22 9.568 2.720 -1.715 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.648 2.099 -2.550 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.646 4.107 -1.743 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.832 2.834 -3.388 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.833 4.851 -2.577 1.00 0.00 C ATOM 366 CZ TYR A 22 7.928 4.210 -3.397 1.00 0.00 C ATOM 367 OH TYR A 22 7.118 4.948 -4.229 1.00 0.00 O ATOM 0 H TYR A 22 9.393 -0.305 -1.044 1.00 0.00 H new ATOM 0 HA TYR A 22 11.414 1.037 -2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.863 1.526 0.028 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.216 2.566 -0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.569 1.022 -2.544 1.00 0.00 H new ATOM 0 HD2 TYR A 22 10.354 4.612 -1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.123 2.334 -4.032 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.906 5.928 -2.587 1.00 0.00 H new ATOM 0 HH TYR A 22 7.311 5.902 -4.112 1.00 0.00 H new ATOM 377 N LEU A 23 12.279 -0.288 0.384 1.00 0.00 N ATOM 378 CA LEU A 23 13.422 -0.698 1.192 1.00 0.00 C ATOM 379 C LEU A 23 14.219 -1.793 0.492 1.00 0.00 C ATOM 380 O LEU A 23 15.444 -1.848 0.597 1.00 0.00 O ATOM 381 CB LEU A 23 12.954 -1.189 2.563 1.00 0.00 C ATOM 382 CG LEU A 23 11.879 -0.344 3.247 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.519 -0.933 4.602 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.348 1.096 3.398 1.00 0.00 C ATOM 0 H LEU A 23 11.373 -0.554 0.770 1.00 0.00 H new ATOM 0 HA LEU A 23 14.070 0.168 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.574 -2.205 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.820 -1.243 3.223 1.00 0.00 H new ATOM 0 HG LEU A 23 10.986 -0.351 2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.753 -0.318 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.140 -1.946 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.406 -0.957 5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.570 1.683 3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.255 1.122 4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.555 1.516 2.414 1.00 0.00 H new ATOM 396 N ASN A 24 13.515 -2.663 -0.225 1.00 0.00 N ATOM 397 CA ASN A 24 14.158 -3.757 -0.945 1.00 0.00 C ATOM 398 C ASN A 24 15.124 -3.223 -1.998 1.00 0.00 C ATOM 399 O ASN A 24 16.285 -3.628 -2.052 1.00 0.00 O ATOM 400 CB ASN A 24 13.104 -4.647 -1.608 1.00 0.00 C ATOM 401 CG ASN A 24 13.614 -5.296 -2.880 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.420 -6.226 -2.836 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.145 -4.808 -4.023 1.00 0.00 N ATOM 0 H ASN A 24 12.500 -2.632 -0.323 1.00 0.00 H new ATOM 0 HA ASN A 24 14.724 -4.349 -0.226 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.793 -5.422 -0.907 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.220 -4.051 -1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.452 -5.205 -4.911 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.478 -4.036 -4.013 1.00 0.00 H new ATOM 410 N SER A 25 14.636 -2.310 -2.832 1.00 0.00 N ATOM 411 CA SER A 25 15.455 -1.722 -3.885 1.00 0.00 C ATOM 412 C SER A 25 16.527 -0.811 -3.295 1.00 0.00 C ATOM 413 O SER A 25 17.700 -0.899 -3.658 1.00 0.00 O ATOM 414 CB SER A 25 14.579 -0.933 -4.861 1.00 0.00 C ATOM 415 OG SER A 25 15.226 -0.771 -6.111 1.00 0.00 O ATOM 0 H SER A 25 13.678 -1.962 -2.799 1.00 0.00 H new ATOM 0 HA SER A 25 15.948 -2.532 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.631 -1.451 -5.003 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.348 0.045 -4.438 1.00 0.00 H new ATOM 0 HG SER A 25 14.645 -0.265 -6.717 1.00 0.00 H new ATOM 421 N ILE A 26 16.115 0.064 -2.384 1.00 0.00 N ATOM 422 CA ILE A 26 17.039 0.990 -1.742 1.00 0.00 C ATOM 423 C ILE A 26 18.155 0.243 -1.021 1.00 0.00 C ATOM 424 O ILE A 26 19.338 0.492 -1.257 1.00 0.00 O ATOM 425 CB ILE A 26 16.313 1.902 -0.735 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.304 2.796 -1.458 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.318 2.745 0.036 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.236 3.361 -0.548 1.00 0.00 C ATOM 0 H ILE A 26 15.147 0.151 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 26 17.469 1.605 -2.533 1.00 0.00 H new ATOM 0 HB ILE A 26 15.772 1.276 -0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.836 3.619 -1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.827 2.222 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.790 3.384 0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.002 2.091 0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.884 3.364 -0.660 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.556 3.985 -1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.678 2.544 -0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.703 3.962 0.232 1.00 0.00 H new ATOM 440 N LEU A 27 17.772 -0.677 -0.143 1.00 0.00 N ATOM 441 CA LEU A 27 18.741 -1.464 0.612 1.00 0.00 C ATOM 442 C LEU A 27 19.604 -2.307 -0.321 1.00 0.00 C ATOM 443 O LEU A 27 20.812 -2.429 -0.125 1.00 0.00 O ATOM 444 CB LEU A 27 18.022 -2.368 1.616 1.00 0.00 C ATOM 445 CG LEU A 27 17.297 -1.657 2.759 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.214 -2.552 3.342 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.284 -1.238 3.839 1.00 0.00 C ATOM 0 H LEU A 27 16.798 -0.897 0.064 1.00 0.00 H new ATOM 0 HA LEU A 27 19.390 -0.774 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.297 -2.975 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.753 -3.053 2.046 1.00 0.00 H new ATOM 0 HG LEU A 27 16.823 -0.760 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.709 -2.030 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.491 -2.801 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.665 -3.467 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.750 -0.734 4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.787 -2.120 4.234 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.023 -0.559 3.413 1.00 0.00 H new ATOM 459 N ASN A 28 18.974 -2.886 -1.338 1.00 0.00 N ATOM 460 CA ASN A 28 19.684 -3.717 -2.304 1.00 0.00 C ATOM 461 C ASN A 28 20.945 -3.016 -2.801 1.00 0.00 C ATOM 462 O ASN A 28 21.979 -3.649 -3.009 1.00 0.00 O ATOM 463 CB ASN A 28 18.773 -4.053 -3.487 1.00 0.00 C ATOM 464 CG ASN A 28 19.491 -4.844 -4.563 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.874 -4.300 -5.599 1.00 0.00 O ATOM 466 ND2 ASN A 28 19.677 -6.137 -4.321 1.00 0.00 N ATOM 0 H ASN A 28 17.974 -2.795 -1.515 1.00 0.00 H new ATOM 0 HA ASN A 28 19.976 -4.641 -1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.916 -4.624 -3.131 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.385 -3.130 -3.917 1.00 0.00 H new ATOM 0 HD21 ASN A 28 20.154 -6.721 -5.008 1.00 0.00 H new ATOM 0 HD22 ASN A 28 19.343 -6.546 -3.448 1.00 0.00 H new