USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 167 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.202 K(o=-0.2,f=-2.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.62 K(o=-1.6,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.131 -2.132 0.194 1.00 0.00 N ATOM 2 CA GLY A 16 -12.507 -1.405 -1.052 1.00 0.00 C ATOM 3 C GLY A 16 -11.252 -1.100 -1.862 1.00 0.00 C ATOM 4 O GLY A 16 -10.136 -1.384 -1.426 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.197 -2.008 -1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.026 -0.479 -0.803 1.00 0.00 H new ATOM 7 N PHE A 17 -11.440 -0.520 -3.042 1.00 0.00 N ATOM 8 CA PHE A 17 -10.314 -0.180 -3.903 1.00 0.00 C ATOM 9 C PHE A 17 -9.362 0.768 -3.187 1.00 0.00 C ATOM 10 O PHE A 17 -8.170 0.809 -3.489 1.00 0.00 O ATOM 11 CB PHE A 17 -10.816 0.476 -5.189 1.00 0.00 C ATOM 12 CG PHE A 17 -9.659 0.654 -6.143 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.063 -0.465 -6.735 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.181 1.939 -6.435 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.991 -0.303 -7.621 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.108 2.101 -7.319 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.513 0.981 -7.912 1.00 0.00 C ATOM 0 H PHE A 17 -12.355 -0.277 -3.422 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.781 -1.098 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.589 -0.141 -5.648 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.270 1.442 -4.965 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.430 -1.455 -6.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.640 2.803 -5.978 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.533 -1.167 -8.079 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.739 3.091 -7.544 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.685 1.107 -8.594 1.00 0.00 H new ATOM 27 N LYS A 18 -9.893 1.523 -2.233 1.00 0.00 N ATOM 28 CA LYS A 18 -9.077 2.459 -1.477 1.00 0.00 C ATOM 29 C LYS A 18 -8.223 1.696 -0.477 1.00 0.00 C ATOM 30 O LYS A 18 -7.055 2.019 -0.258 1.00 0.00 O ATOM 31 CB LYS A 18 -9.970 3.457 -0.738 1.00 0.00 C ATOM 32 CG LYS A 18 -10.734 4.312 -1.754 1.00 0.00 C ATOM 33 CD LYS A 18 -11.386 5.505 -1.041 1.00 0.00 C ATOM 34 CE LYS A 18 -10.403 6.679 -0.986 1.00 0.00 C ATOM 35 NZ LYS A 18 -10.816 7.621 0.093 1.00 0.00 N ATOM 0 H LYS A 18 -10.878 1.505 -1.967 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.431 3.005 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.671 2.926 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.365 4.094 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.055 4.666 -2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.497 3.711 -2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.293 5.803 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.682 5.219 -0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.393 6.314 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.382 7.195 -1.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.150 8.418 0.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.772 7.978 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.815 7.124 1.007 1.00 0.00 H new ATOM 49 N ARG A 19 -8.813 0.669 0.117 1.00 0.00 N ATOM 50 CA ARG A 19 -8.098 -0.150 1.080 1.00 0.00 C ATOM 51 C ARG A 19 -6.878 -0.774 0.415 1.00 0.00 C ATOM 52 O ARG A 19 -5.827 -0.931 1.036 1.00 0.00 O ATOM 53 CB ARG A 19 -9.013 -1.255 1.617 1.00 0.00 C ATOM 54 CG ARG A 19 -10.087 -0.641 2.522 1.00 0.00 C ATOM 55 CD ARG A 19 -9.444 -0.093 3.806 1.00 0.00 C ATOM 56 NE ARG A 19 -10.246 -0.452 4.978 1.00 0.00 N ATOM 57 CZ ARG A 19 -11.574 -0.358 4.980 1.00 0.00 C ATOM 58 NH1 ARG A 19 -12.204 0.136 3.951 1.00 0.00 N ATOM 59 NH2 ARG A 19 -12.250 -0.743 6.030 1.00 0.00 N ATOM 0 H ARG A 19 -9.778 0.386 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.778 0.479 1.911 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.482 -1.787 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.428 -1.986 2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.604 0.160 1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.836 -1.392 2.773 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.435 -0.492 3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.353 0.991 3.739 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.773 -0.784 5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.679 0.454 3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.222 0.204 3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.760 -1.114 6.844 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.268 -0.673 6.035 1.00 0.00 H new ATOM 73 N ILE A 20 -7.035 -1.127 -0.857 1.00 0.00 N ATOM 74 CA ILE A 20 -5.965 -1.732 -1.617 1.00 0.00 C ATOM 75 C ILE A 20 -4.864 -0.710 -1.905 1.00 0.00 C ATOM 76 O ILE A 20 -3.680 -1.047 -1.901 1.00 0.00 O ATOM 77 CB ILE A 20 -6.547 -2.273 -2.923 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.226 -3.621 -2.660 1.00 0.00 C ATOM 79 CG2 ILE A 20 -5.438 -2.451 -3.947 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.148 -3.964 -3.830 1.00 0.00 C ATOM 0 H ILE A 20 -7.902 -1.000 -1.379 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.520 -2.545 -1.044 1.00 0.00 H new ATOM 0 HB ILE A 20 -7.281 -1.566 -3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.474 -4.401 -2.535 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.798 -3.578 -1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.859 -2.837 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.960 -1.490 -4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.699 -3.154 -3.564 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.631 -4.923 -3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.907 -3.189 -3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.564 -4.025 -4.748 1.00 0.00 H new ATOM 92 N VAL A 21 -5.257 0.537 -2.151 1.00 0.00 N ATOM 93 CA VAL A 21 -4.281 1.584 -2.434 1.00 0.00 C ATOM 94 C VAL A 21 -3.238 1.635 -1.323 1.00 0.00 C ATOM 95 O VAL A 21 -2.049 1.824 -1.580 1.00 0.00 O ATOM 96 CB VAL A 21 -4.980 2.943 -2.558 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.938 4.064 -2.553 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.768 2.989 -3.870 1.00 0.00 C ATOM 0 H VAL A 21 -6.230 0.844 -2.160 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.786 1.357 -3.378 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.658 3.078 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.440 5.028 -2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.374 4.033 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.257 3.931 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.266 3.954 -3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.086 2.852 -4.709 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.513 2.194 -3.875 1.00 0.00 H new ATOM 108 N GLN A 22 -3.692 1.455 -0.088 1.00 0.00 N ATOM 109 CA GLN A 22 -2.811 1.467 1.052 1.00 0.00 C ATOM 110 C GLN A 22 -1.866 0.265 0.999 1.00 0.00 C ATOM 111 O GLN A 22 -0.747 0.316 1.507 1.00 0.00 O ATOM 112 CB GLN A 22 -3.683 1.409 2.308 1.00 0.00 C ATOM 113 CG GLN A 22 -3.506 2.675 3.153 1.00 0.00 C ATOM 114 CD GLN A 22 -2.354 2.502 4.139 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.032 1.380 4.531 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.710 3.554 4.567 1.00 0.00 N ATOM 0 H GLN A 22 -4.674 1.299 0.140 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.200 2.369 1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.730 1.299 2.025 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.419 0.532 2.899 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.312 3.529 2.504 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.427 2.890 3.695 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.977 4.483 4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.939 3.447 5.227 1.00 0.00 H new ATOM 125 N ARG A 23 -2.335 -0.812 0.377 1.00 0.00 N ATOM 126 CA ARG A 23 -1.540 -2.030 0.253 1.00 0.00 C ATOM 127 C ARG A 23 -0.245 -1.754 -0.495 1.00 0.00 C ATOM 128 O ARG A 23 0.797 -2.326 -0.175 1.00 0.00 O ATOM 129 CB ARG A 23 -2.355 -3.102 -0.484 1.00 0.00 C ATOM 130 CG ARG A 23 -2.144 -4.474 0.171 1.00 0.00 C ATOM 131 CD ARG A 23 -3.270 -5.430 -0.246 1.00 0.00 C ATOM 132 NE ARG A 23 -3.875 -6.038 0.938 1.00 0.00 N ATOM 133 CZ ARG A 23 -3.139 -6.557 1.917 1.00 0.00 C ATOM 134 NH1 ARG A 23 -1.838 -6.596 1.811 1.00 0.00 N ATOM 135 NH2 ARG A 23 -3.718 -7.042 2.981 1.00 0.00 N ATOM 0 H ARG A 23 -3.260 -0.867 -0.049 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.288 -2.387 1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.413 -2.841 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.055 -3.141 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.179 -4.884 -0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.126 -4.370 1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.027 -4.888 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.875 -6.206 -0.902 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.892 -6.065 1.016 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.383 -6.228 0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.277 -6.995 2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.735 -7.023 3.062 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.154 -7.440 3.732 1.00 0.00 H new ATOM 149 N ILE A 24 -0.301 -0.866 -1.480 1.00 0.00 N ATOM 150 CA ILE A 24 0.891 -0.534 -2.229 1.00 0.00 C ATOM 151 C ILE A 24 1.827 0.263 -1.342 1.00 0.00 C ATOM 152 O ILE A 24 3.044 0.115 -1.405 1.00 0.00 O ATOM 153 CB ILE A 24 0.548 0.283 -3.470 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.339 -0.544 -4.407 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.847 0.639 -4.186 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.717 -0.749 -3.773 1.00 0.00 C ATOM 0 H ILE A 24 -1.146 -0.374 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 24 1.371 -1.459 -2.550 1.00 0.00 H new ATOM 0 HB ILE A 24 0.013 1.188 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.442 -0.037 -5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.127 -1.509 -4.605 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.622 1.224 -5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.482 1.223 -3.519 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.366 -0.275 -4.473 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.342 -1.338 -4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.607 -1.275 -2.825 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.185 0.220 -3.598 1.00 0.00 H new ATOM 168 N LYS A 25 1.241 1.098 -0.494 1.00 0.00 N ATOM 169 CA LYS A 25 2.026 1.904 0.423 1.00 0.00 C ATOM 170 C LYS A 25 3.044 1.010 1.115 1.00 0.00 C ATOM 171 O LYS A 25 4.147 1.432 1.453 1.00 0.00 O ATOM 172 CB LYS A 25 1.104 2.567 1.459 1.00 0.00 C ATOM 173 CG LYS A 25 1.518 4.028 1.677 1.00 0.00 C ATOM 174 CD LYS A 25 0.904 4.907 0.582 1.00 0.00 C ATOM 175 CE LYS A 25 1.503 6.316 0.653 1.00 0.00 C ATOM 176 NZ LYS A 25 0.513 7.303 0.137 1.00 0.00 N ATOM 0 H LYS A 25 0.232 1.232 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 25 2.546 2.689 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.070 2.521 1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.153 2.023 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.186 4.368 2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.604 4.115 1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.094 4.470 -0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.178 4.955 0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.771 6.557 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.420 6.363 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.919 8.259 0.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.278 7.076 -0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.350 7.264 0.716 1.00 0.00 H new ATOM 190 N ASP A 26 2.650 -0.240 1.307 1.00 0.00 N ATOM 191 CA ASP A 26 3.514 -1.221 1.939 1.00 0.00 C ATOM 192 C ASP A 26 4.600 -1.663 0.966 1.00 0.00 C ATOM 193 O ASP A 26 5.697 -2.050 1.372 1.00 0.00 O ATOM 194 CB ASP A 26 2.682 -2.428 2.356 1.00 0.00 C ATOM 195 CG ASP A 26 3.481 -3.321 3.298 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.304 -4.079 2.809 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.260 -3.236 4.494 1.00 0.00 O ATOM 0 H ASP A 26 1.735 -0.598 1.033 1.00 0.00 H new ATOM 0 HA ASP A 26 3.983 -0.776 2.816 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.767 -2.096 2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.382 -2.994 1.474 1.00 0.00 H new ATOM 202 N PHE A 27 4.285 -1.601 -0.326 1.00 0.00 N ATOM 203 CA PHE A 27 5.241 -2.000 -1.352 1.00 0.00 C ATOM 204 C PHE A 27 6.322 -0.938 -1.511 1.00 0.00 C ATOM 205 O PHE A 27 7.503 -1.258 -1.642 1.00 0.00 O ATOM 206 CB PHE A 27 4.510 -2.224 -2.689 1.00 0.00 C ATOM 207 CG PHE A 27 5.152 -1.403 -3.786 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.952 -0.018 -3.836 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.952 -2.025 -4.748 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.546 0.744 -4.842 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.546 -1.263 -5.757 1.00 0.00 C ATOM 212 CZ PHE A 27 6.345 0.121 -5.806 1.00 0.00 C ATOM 0 H PHE A 27 3.385 -1.282 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 27 5.717 -2.933 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.538 -3.281 -2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.460 -1.949 -2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.335 0.463 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.111 -3.093 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.389 1.812 -4.876 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.163 -1.744 -6.502 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.806 0.707 -6.587 1.00 0.00 H new ATOM 222 N LEU A 28 5.915 0.327 -1.508 1.00 0.00 N ATOM 223 CA LEU A 28 6.872 1.407 -1.663 1.00 0.00 C ATOM 224 C LEU A 28 7.696 1.546 -0.392 1.00 0.00 C ATOM 225 O LEU A 28 8.873 1.895 -0.443 1.00 0.00 O ATOM 226 CB LEU A 28 6.159 2.719 -2.022 1.00 0.00 C ATOM 227 CG LEU A 28 5.524 3.335 -0.776 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.566 4.145 0.015 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.371 4.259 -1.191 1.00 0.00 C ATOM 0 H LEU A 28 4.945 0.623 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 28 7.548 1.173 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.870 3.419 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.393 2.531 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 28 5.146 2.532 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.097 4.577 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.381 3.489 0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.959 4.944 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.918 4.698 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.754 5.052 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.621 3.684 -1.733 1.00 0.00 H new ATOM 241 N ARG A 29 7.085 1.218 0.743 1.00 0.00 N ATOM 242 CA ARG A 29 7.796 1.260 2.010 1.00 0.00 C ATOM 243 C ARG A 29 8.878 0.199 1.959 1.00 0.00 C ATOM 244 O ARG A 29 9.962 0.351 2.524 1.00 0.00 O ATOM 245 CB ARG A 29 6.835 0.962 3.169 1.00 0.00 C ATOM 246 CG ARG A 29 6.249 2.266 3.722 1.00 0.00 C ATOM 247 CD ARG A 29 7.178 2.833 4.800 1.00 0.00 C ATOM 248 NE ARG A 29 7.128 2.001 5.997 1.00 0.00 N ATOM 249 CZ ARG A 29 8.061 2.095 6.940 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.041 2.945 6.806 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.995 1.336 7.999 1.00 0.00 N ATOM 0 H ARG A 29 6.111 0.924 0.809 1.00 0.00 H new ATOM 0 HA ARG A 29 8.226 2.248 2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.031 0.311 2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.362 0.428 3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.125 2.991 2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.259 2.083 4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.200 2.879 4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.883 3.853 5.045 1.00 0.00 H new ATOM 0 HE ARG A 29 6.364 1.335 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.092 3.538 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.756 3.017 7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.228 0.671 8.103 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.710 1.407 8.723 1.00 0.00 H new ATOM 265 N ASN A 30 8.553 -0.876 1.254 1.00 0.00 N ATOM 266 CA ASN A 30 9.470 -1.989 1.084 1.00 0.00 C ATOM 267 C ASN A 30 10.519 -1.653 0.027 1.00 0.00 C ATOM 268 O ASN A 30 11.692 -1.998 0.174 1.00 0.00 O ATOM 269 CB ASN A 30 8.684 -3.233 0.657 1.00 0.00 C ATOM 270 CG ASN A 30 9.626 -4.303 0.118 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.565 -4.710 0.802 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.428 -4.786 -1.079 1.00 0.00 N ATOM 0 H ASN A 30 7.654 -0.999 0.788 1.00 0.00 H new ATOM 0 HA ASN A 30 9.976 -2.182 2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.126 -3.627 1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.954 -2.965 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.052 -5.503 -1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.649 -4.447 -1.643 1.00 0.00 H new ATOM 279 N LEU A 31 10.088 -0.983 -1.040 1.00 0.00 N ATOM 280 CA LEU A 31 11.003 -0.614 -2.116 1.00 0.00 C ATOM 281 C LEU A 31 11.735 0.683 -1.787 1.00 0.00 C ATOM 282 O LEU A 31 12.961 0.700 -1.677 1.00 0.00 O ATOM 283 CB LEU A 31 10.236 -0.460 -3.434 1.00 0.00 C ATOM 284 CG LEU A 31 10.204 -1.798 -4.179 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.251 -2.759 -3.463 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.719 -1.569 -5.612 1.00 0.00 C ATOM 0 H LEU A 31 9.122 -0.688 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 31 11.741 -1.410 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.220 -0.120 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.711 0.300 -4.054 1.00 0.00 H new ATOM 0 HG LEU A 31 11.205 -2.229 -4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.228 -3.711 -3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.596 -2.920 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.249 -2.331 -3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.695 -2.520 -6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.718 -1.139 -5.593 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.398 -0.885 -6.121 1.00 0.00 H new ATOM 298 N VAL A 32 10.983 1.770 -1.629 1.00 0.00 N ATOM 299 CA VAL A 32 11.598 3.054 -1.309 1.00 0.00 C ATOM 300 C VAL A 32 12.551 2.884 -0.134 1.00 0.00 C ATOM 301 O VAL A 32 13.510 3.642 0.013 1.00 0.00 O ATOM 302 CB VAL A 32 10.517 4.095 -0.974 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.257 4.128 0.537 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.982 5.481 -1.435 1.00 0.00 C ATOM 0 H VAL A 32 9.967 1.788 -1.715 1.00 0.00 H new ATOM 0 HA VAL A 32 12.158 3.408 -2.175 1.00 0.00 H new ATOM 0 HB VAL A 32 9.596 3.821 -1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.489 4.870 0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.920 3.146 0.870 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.177 4.391 1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.216 6.219 -1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.909 5.742 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.152 5.468 -2.512 1.00 0.00 H new HETATM 314 N NH2 A 33 12.340 1.915 0.712 1.00 0.00 N TER 317 NH2 A 33