USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 4 ASN : amide:sc= -1.72! C(o=-1.7!,f=-3.6!) USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0155) USER MOD Single : A 11 ASN : amide:sc= -0.0293 X(o=-0.029,f=-0.35) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.437 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= -2.38 (180deg=-2.54) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.513 F(o=-1.9,f=-0.51) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0113 F(o=-0.7,f=-0.011) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.139 (180deg=-0.73) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.0039) USER MOD ----------------------------------------------------------------- ATOM 50 N ASN A 4 -0.358 -8.699 -10.069 1.00 0.00 N ATOM 51 CA ASN A 4 -0.933 -10.009 -9.772 1.00 0.00 C ATOM 52 C ASN A 4 -1.477 -10.039 -8.339 1.00 0.00 C ATOM 53 O ASN A 4 -2.374 -9.269 -7.992 1.00 0.00 O ATOM 54 CB ASN A 4 0.133 -11.098 -9.956 1.00 0.00 C ATOM 55 CG ASN A 4 1.355 -10.787 -9.092 1.00 0.00 C ATOM 56 OD1 ASN A 4 1.752 -11.605 -8.261 1.00 0.00 O ATOM 57 ND2 ASN A 4 1.977 -9.649 -9.238 1.00 0.00 N ATOM 0 HA ASN A 4 -1.757 -10.197 -10.460 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.278 -12.070 -9.683 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.425 -11.159 -11.004 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.793 -9.436 -8.664 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.647 -8.972 -9.926 1.00 0.00 H new ATOM 64 N ALA A 5 -0.926 -10.927 -7.511 1.00 0.00 N ATOM 65 CA ALA A 5 -1.355 -11.045 -6.122 1.00 0.00 C ATOM 66 C ALA A 5 -0.928 -9.814 -5.326 1.00 0.00 C ATOM 67 O ALA A 5 -1.493 -9.518 -4.270 1.00 0.00 O ATOM 68 CB ALA A 5 -0.741 -12.298 -5.497 1.00 0.00 C ATOM 0 H ALA A 5 -0.183 -11.573 -7.780 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.442 -11.120 -6.097 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.064 -12.383 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.067 -13.178 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.346 -12.228 -5.534 1.00 0.00 H new ATOM 74 N LYS A 6 0.064 -9.094 -5.845 1.00 0.00 N ATOM 75 CA LYS A 6 0.553 -7.891 -5.178 1.00 0.00 C ATOM 76 C LYS A 6 -0.531 -6.817 -5.192 1.00 0.00 C ATOM 77 O LYS A 6 -0.714 -6.095 -4.212 1.00 0.00 O ATOM 78 CB LYS A 6 1.812 -7.371 -5.883 1.00 0.00 C ATOM 79 CG LYS A 6 3.045 -8.105 -5.344 1.00 0.00 C ATOM 80 CD LYS A 6 3.558 -7.400 -4.084 1.00 0.00 C ATOM 81 CE LYS A 6 4.835 -8.087 -3.594 1.00 0.00 C ATOM 82 NZ LYS A 6 5.993 -7.639 -4.419 1.00 0.00 N ATOM 0 H LYS A 6 0.541 -9.320 -6.718 1.00 0.00 H new ATOM 0 HA LYS A 6 0.803 -8.135 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.727 -7.523 -6.959 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.915 -6.298 -5.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.792 -9.140 -5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.827 -8.128 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.757 -6.350 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.797 -7.427 -3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.009 -7.848 -2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.726 -9.169 -3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.871 -8.040 -4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.867 -7.963 -5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.050 -6.601 -4.402 1.00 0.00 H new ATOM 96 N ILE A 7 -1.262 -6.736 -6.304 1.00 0.00 N ATOM 97 CA ILE A 7 -2.345 -5.766 -6.432 1.00 0.00 C ATOM 98 C ILE A 7 -3.357 -5.969 -5.309 1.00 0.00 C ATOM 99 O ILE A 7 -3.777 -5.014 -4.657 1.00 0.00 O ATOM 100 CB ILE A 7 -3.043 -5.929 -7.788 1.00 0.00 C ATOM 101 CG1 ILE A 7 -2.097 -5.487 -8.912 1.00 0.00 C ATOM 102 CG2 ILE A 7 -4.315 -5.072 -7.823 1.00 0.00 C ATOM 103 CD1 ILE A 7 -2.409 -6.276 -10.186 1.00 0.00 C ATOM 0 H ILE A 7 -1.124 -7.327 -7.123 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.927 -4.762 -6.365 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.310 -6.976 -7.929 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.210 -4.419 -9.097 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.061 -5.651 -8.615 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.807 -5.191 -8.788 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.991 -5.391 -7.029 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.052 -4.024 -7.677 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.736 -5.961 -10.983 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.274 -7.341 -9.997 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.440 -6.089 -10.486 1.00 0.00 H new ATOM 115 N ALA A 8 -3.740 -7.227 -5.091 1.00 0.00 N ATOM 116 CA ALA A 8 -4.702 -7.560 -4.045 1.00 0.00 C ATOM 117 C ALA A 8 -4.201 -7.071 -2.691 1.00 0.00 C ATOM 118 O ALA A 8 -4.966 -6.520 -1.902 1.00 0.00 O ATOM 119 CB ALA A 8 -4.922 -9.073 -3.997 1.00 0.00 C ATOM 0 H ALA A 8 -3.400 -8.028 -5.623 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.647 -7.067 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.641 -9.311 -3.213 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.305 -9.416 -4.958 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.976 -9.572 -3.785 1.00 0.00 H new ATOM 125 N ARG A 9 -2.911 -7.269 -2.431 1.00 0.00 N ATOM 126 CA ARG A 9 -2.321 -6.832 -1.169 1.00 0.00 C ATOM 127 C ARG A 9 -2.476 -5.323 -1.015 1.00 0.00 C ATOM 128 O ARG A 9 -3.155 -4.849 -0.106 1.00 0.00 O ATOM 129 CB ARG A 9 -0.836 -7.211 -1.125 1.00 0.00 C ATOM 130 CG ARG A 9 -0.216 -6.751 0.202 1.00 0.00 C ATOM 131 CD ARG A 9 -0.877 -7.487 1.371 1.00 0.00 C ATOM 132 NE ARG A 9 0.024 -7.521 2.519 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.241 -8.268 3.588 1.00 0.00 C ATOM 134 NH1 ARG A 9 -1.335 -8.980 3.639 1.00 0.00 N ATOM 135 NH2 ARG A 9 0.593 -8.287 4.591 1.00 0.00 N ATOM 0 H ARG A 9 -2.260 -7.725 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.838 -7.328 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.724 -8.290 -1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.310 -6.750 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.857 -6.945 0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.344 -5.675 0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.807 -6.989 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.135 -8.503 1.072 1.00 0.00 H new ATOM 0 HE ARG A 9 0.876 -6.960 2.501 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.990 -8.965 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.534 -9.551 4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.447 -7.730 4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.391 -8.859 5.411 1.00 0.00 H new ATOM 149 N ILE A 10 -1.843 -4.578 -1.917 1.00 0.00 N ATOM 150 CA ILE A 10 -1.912 -3.119 -1.890 1.00 0.00 C ATOM 151 C ILE A 10 -3.363 -2.647 -1.816 1.00 0.00 C ATOM 152 O ILE A 10 -3.720 -1.833 -0.966 1.00 0.00 O ATOM 153 CB ILE A 10 -1.258 -2.545 -3.152 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.187 -3.057 -3.268 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.269 -1.013 -3.088 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.121 -2.215 -2.395 1.00 0.00 C ATOM 0 H ILE A 10 -1.277 -4.959 -2.675 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.381 -2.767 -1.005 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.820 -2.869 -4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.235 -4.102 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.513 -3.014 -4.307 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.803 -0.608 -3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.298 -0.659 -3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.714 -0.681 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.141 -2.589 -2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.085 -1.176 -2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.803 -2.280 -1.354 1.00 0.00 H new ATOM 168 N ASN A 11 -4.186 -3.161 -2.727 1.00 0.00 N ATOM 169 CA ASN A 11 -5.599 -2.790 -2.786 1.00 0.00 C ATOM 170 C ASN A 11 -6.323 -3.135 -1.484 1.00 0.00 C ATOM 171 O ASN A 11 -6.906 -2.261 -0.843 1.00 0.00 O ATOM 172 CB ASN A 11 -6.270 -3.517 -3.961 1.00 0.00 C ATOM 173 CG ASN A 11 -7.788 -3.366 -3.895 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.297 -2.300 -3.547 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.545 -4.381 -4.216 1.00 0.00 N ATOM 0 H ASN A 11 -3.899 -3.836 -3.435 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.663 -1.711 -2.930 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.900 -3.113 -4.904 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.004 -4.574 -3.941 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.560 -4.292 -4.179 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.121 -5.263 -4.504 1.00 0.00 H new ATOM 182 N GLU A 12 -6.294 -4.412 -1.108 1.00 0.00 N ATOM 183 CA GLU A 12 -6.968 -4.862 0.109 1.00 0.00 C ATOM 184 C GLU A 12 -6.444 -4.122 1.337 1.00 0.00 C ATOM 185 O GLU A 12 -7.224 -3.578 2.115 1.00 0.00 O ATOM 186 CB GLU A 12 -6.770 -6.372 0.299 1.00 0.00 C ATOM 187 CG GLU A 12 -7.717 -6.888 1.394 1.00 0.00 C ATOM 188 CD GLU A 12 -9.040 -7.344 0.781 1.00 0.00 C ATOM 189 OE1 GLU A 12 -9.615 -6.581 0.019 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.463 -8.447 1.085 1.00 0.00 O ATOM 0 H GLU A 12 -5.814 -5.149 -1.624 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.030 -4.644 -0.000 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.964 -6.894 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.736 -6.581 0.572 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.251 -7.717 1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.900 -6.101 2.126 1.00 0.00 H new ATOM 197 N LEU A 13 -5.125 -4.110 1.508 1.00 0.00 N ATOM 198 CA LEU A 13 -4.518 -3.437 2.656 1.00 0.00 C ATOM 199 C LEU A 13 -4.906 -1.961 2.681 1.00 0.00 C ATOM 200 O LEU A 13 -5.394 -1.457 3.693 1.00 0.00 O ATOM 201 CB LEU A 13 -2.991 -3.569 2.594 1.00 0.00 C ATOM 202 CG LEU A 13 -2.410 -3.575 4.012 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.920 -3.924 3.951 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.582 -2.190 4.645 1.00 0.00 C ATOM 0 H LEU A 13 -4.460 -4.553 0.874 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.885 -3.911 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.717 -4.488 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.569 -2.743 2.022 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.935 -4.316 4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.506 -3.928 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.795 -4.910 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.397 -3.182 3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.168 -2.197 5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.059 -1.447 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.642 -1.939 4.690 1.00 0.00 H new ATOM 216 N ALA A 14 -4.687 -1.276 1.563 1.00 0.00 N ATOM 217 CA ALA A 14 -5.017 0.143 1.463 1.00 0.00 C ATOM 218 C ALA A 14 -6.484 0.387 1.808 1.00 0.00 C ATOM 219 O ALA A 14 -6.794 1.138 2.731 1.00 0.00 O ATOM 220 CB ALA A 14 -4.733 0.646 0.046 1.00 0.00 C ATOM 0 H ALA A 14 -4.284 -1.678 0.716 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.397 0.688 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.982 1.705 -0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.677 0.506 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.338 0.086 -0.667 1.00 0.00 H new ATOM 226 N ALA A 15 -7.377 -0.250 1.056 1.00 0.00 N ATOM 227 CA ALA A 15 -8.814 -0.091 1.277 1.00 0.00 C ATOM 228 C ALA A 15 -9.206 -0.531 2.685 1.00 0.00 C ATOM 229 O ALA A 15 -10.096 0.055 3.299 1.00 0.00 O ATOM 230 CB ALA A 15 -9.590 -0.919 0.251 1.00 0.00 C ATOM 0 H ALA A 15 -7.134 -0.879 0.291 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.060 0.965 1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.660 -0.797 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.340 -0.580 -0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.323 -1.971 0.356 1.00 0.00 H new ATOM 236 N LYS A 16 -8.537 -1.562 3.187 1.00 0.00 N ATOM 237 CA LYS A 16 -8.817 -2.075 4.524 1.00 0.00 C ATOM 238 C LYS A 16 -8.522 -1.005 5.569 1.00 0.00 C ATOM 239 O LYS A 16 -9.431 -0.496 6.228 1.00 0.00 O ATOM 240 CB LYS A 16 -7.970 -3.324 4.796 1.00 0.00 C ATOM 241 CG LYS A 16 -8.117 -3.742 6.263 1.00 0.00 C ATOM 242 CD LYS A 16 -7.459 -5.109 6.481 1.00 0.00 C ATOM 243 CE LYS A 16 -5.937 -4.975 6.376 1.00 0.00 C ATOM 244 NZ LYS A 16 -5.286 -5.958 7.287 1.00 0.00 N ATOM 0 H LYS A 16 -7.798 -2.059 2.690 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.872 -2.344 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.286 -4.138 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.923 -3.121 4.569 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.654 -2.998 6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.172 -3.788 6.534 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.732 -5.502 7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.823 -5.820 5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.616 -5.148 5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.632 -3.962 6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.253 -5.866 7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.583 -5.773 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.568 -6.922 7.016 1.00 0.00 H new ATOM 258 N ALA A 17 -7.243 -0.668 5.706 1.00 0.00 N ATOM 259 CA ALA A 17 -6.820 0.345 6.664 1.00 0.00 C ATOM 260 C ALA A 17 -7.533 1.665 6.390 1.00 0.00 C ATOM 261 O ALA A 17 -7.716 2.479 7.293 1.00 0.00 O ATOM 262 CB ALA A 17 -5.306 0.548 6.570 1.00 0.00 C ATOM 0 H ALA A 17 -6.483 -1.082 5.166 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.078 0.007 7.667 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.995 1.307 7.288 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.799 -0.391 6.791 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.044 0.873 5.563 1.00 0.00 H new ATOM 268 N LYS A 18 -7.936 1.866 5.137 1.00 0.00 N ATOM 269 CA LYS A 18 -8.629 3.096 4.756 1.00 0.00 C ATOM 270 C LYS A 18 -10.095 3.042 5.183 1.00 0.00 C ATOM 271 O LYS A 18 -10.677 4.056 5.571 1.00 0.00 O ATOM 272 CB LYS A 18 -8.541 3.298 3.238 1.00 0.00 C ATOM 273 CG LYS A 18 -9.082 4.682 2.857 1.00 0.00 C ATOM 274 CD LYS A 18 -8.109 5.765 3.336 1.00 0.00 C ATOM 275 CE LYS A 18 -8.252 7.014 2.460 1.00 0.00 C ATOM 276 NZ LYS A 18 -7.862 8.217 3.249 1.00 0.00 N ATOM 0 H LYS A 18 -7.797 1.202 4.376 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.148 3.933 5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.506 3.201 2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.112 2.523 2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.212 4.748 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.063 4.836 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.312 6.015 4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.085 5.393 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.622 6.925 1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.280 7.112 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.958 9.067 2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.481 8.303 4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.874 8.122 3.561 1.00 0.00 H new ATOM 290 N ALA A 19 -10.685 1.852 5.099 1.00 0.00 N ATOM 291 CA ALA A 19 -12.086 1.668 5.468 1.00 0.00 C ATOM 292 C ALA A 19 -12.267 1.677 6.984 1.00 0.00 C ATOM 293 O ALA A 19 -13.363 1.954 7.479 1.00 0.00 O ATOM 294 CB ALA A 19 -12.598 0.342 4.904 1.00 0.00 C ATOM 0 H ALA A 19 -10.217 1.004 4.780 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.656 2.497 5.049 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.644 0.208 5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.509 0.350 3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.007 -0.479 5.310 1.00 0.00 H new ATOM 300 N GLY A 20 -11.199 1.369 7.718 1.00 0.00 N ATOM 301 CA GLY A 20 -11.274 1.345 9.177 1.00 0.00 C ATOM 302 C GLY A 20 -10.692 2.617 9.785 1.00 0.00 C ATOM 303 O GLY A 20 -11.432 3.504 10.206 1.00 0.00 O ATOM 0 H GLY A 20 -10.284 1.136 7.333 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.313 1.234 9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.733 0.478 9.556 1.00 0.00 H new ATOM 307 N VAL A 21 -9.362 2.696 9.817 1.00 0.00 N ATOM 308 CA VAL A 21 -8.671 3.860 10.373 1.00 0.00 C ATOM 309 C VAL A 21 -7.205 3.845 9.951 1.00 0.00 C ATOM 310 O VAL A 21 -6.349 3.312 10.661 1.00 0.00 O ATOM 311 CB VAL A 21 -8.754 3.863 11.911 1.00 0.00 C ATOM 312 CG1 VAL A 21 -10.102 4.433 12.368 1.00 0.00 C ATOM 313 CG2 VAL A 21 -8.598 2.433 12.442 1.00 0.00 C ATOM 0 H VAL A 21 -8.741 1.968 9.464 1.00 0.00 H new ATOM 0 HA VAL A 21 -9.157 4.758 9.991 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.951 4.487 12.304 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.148 4.430 13.457 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -10.207 5.455 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.910 3.820 11.969 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.657 2.441 13.530 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.394 1.807 12.039 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.631 2.034 12.134 1.00 0.00 H new ATOM 323 N ILE A 22 -6.917 4.429 8.792 1.00 0.00 N ATOM 324 CA ILE A 22 -5.547 4.470 8.295 1.00 0.00 C ATOM 325 C ILE A 22 -4.703 5.405 9.160 1.00 0.00 C ATOM 326 O ILE A 22 -5.240 6.185 9.948 1.00 0.00 O ATOM 327 CB ILE A 22 -5.529 4.933 6.831 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.115 4.769 6.257 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.951 6.402 6.739 1.00 0.00 C ATOM 330 CD1 ILE A 22 -4.189 4.605 4.737 1.00 0.00 C ATOM 0 H ILE A 22 -7.605 4.875 8.186 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.122 3.468 8.348 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.229 4.325 6.258 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.507 5.638 6.509 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.630 3.900 6.703 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.935 6.721 5.697 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.959 6.517 7.138 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.260 7.016 7.317 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.183 4.489 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.781 3.722 4.495 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.656 5.487 4.298 1.00 0.00 H new ATOM 342 N THR A 23 -3.385 5.312 9.015 1.00 0.00 N ATOM 343 CA THR A 23 -2.476 6.149 9.794 1.00 0.00 C ATOM 344 C THR A 23 -1.068 6.102 9.206 1.00 0.00 C ATOM 345 O THR A 23 -0.751 5.230 8.396 1.00 0.00 O ATOM 346 CB THR A 23 -2.446 5.676 11.256 1.00 0.00 C ATOM 347 OG1 THR A 23 -1.269 6.164 11.890 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.460 4.144 11.313 1.00 0.00 C ATOM 0 H THR A 23 -2.924 4.670 8.370 1.00 0.00 H new ATOM 0 HA THR A 23 -2.836 7.177 9.757 1.00 0.00 H new ATOM 0 HB THR A 23 -3.326 6.060 11.772 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.251 5.864 12.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.439 3.818 12.353 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.365 3.770 10.834 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.586 3.753 10.792 1.00 0.00 H new ATOM 356 N GLU A 24 -0.233 7.051 9.627 1.00 0.00 N ATOM 357 CA GLU A 24 1.144 7.126 9.148 1.00 0.00 C ATOM 358 C GLU A 24 1.834 5.768 9.262 1.00 0.00 C ATOM 359 O GLU A 24 2.703 5.437 8.459 1.00 0.00 O ATOM 360 CB GLU A 24 1.924 8.167 9.959 1.00 0.00 C ATOM 361 CG GLU A 24 1.214 9.525 9.896 1.00 0.00 C ATOM 362 CD GLU A 24 1.002 9.949 8.444 1.00 0.00 C ATOM 363 OE1 GLU A 24 1.981 10.027 7.719 1.00 0.00 O ATOM 364 OE2 GLU A 24 -0.137 10.194 8.077 1.00 0.00 O ATOM 0 H GLU A 24 -0.486 7.777 10.297 1.00 0.00 H new ATOM 0 HA GLU A 24 1.125 7.420 8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.011 7.841 10.996 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.937 8.259 9.568 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.253 9.464 10.408 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.806 10.277 10.418 1.00 0.00 H new ATOM 371 N GLU A 25 1.434 4.987 10.265 1.00 0.00 N ATOM 372 CA GLU A 25 2.015 3.664 10.477 1.00 0.00 C ATOM 373 C GLU A 25 1.826 2.795 9.235 1.00 0.00 C ATOM 374 O GLU A 25 2.798 2.362 8.610 1.00 0.00 O ATOM 375 CB GLU A 25 1.351 2.993 11.682 1.00 0.00 C ATOM 376 CG GLU A 25 2.148 1.752 12.092 1.00 0.00 C ATOM 377 CD GLU A 25 1.206 0.685 12.644 1.00 0.00 C ATOM 378 OE1 GLU A 25 0.850 0.783 13.807 1.00 0.00 O ATOM 379 OE2 GLU A 25 0.855 -0.214 11.897 1.00 0.00 O ATOM 0 H GLU A 25 0.714 5.246 10.939 1.00 0.00 H new ATOM 0 HA GLU A 25 3.082 3.777 10.668 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.298 3.693 12.516 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.327 2.713 11.435 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.692 1.359 11.233 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.890 2.018 12.845 1.00 0.00 H new ATOM 386 N GLU A 26 0.565 2.553 8.881 1.00 0.00 N ATOM 387 CA GLU A 26 0.251 1.743 7.709 1.00 0.00 C ATOM 388 C GLU A 26 0.796 2.415 6.454 1.00 0.00 C ATOM 389 O GLU A 26 1.406 1.764 5.604 1.00 0.00 O ATOM 390 CB GLU A 26 -1.267 1.566 7.582 1.00 0.00 C ATOM 391 CG GLU A 26 -1.808 0.810 8.804 1.00 0.00 C ATOM 392 CD GLU A 26 -1.373 -0.658 8.769 1.00 0.00 C ATOM 393 OE1 GLU A 26 -1.177 -1.180 7.681 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.248 -1.241 9.833 1.00 0.00 O ATOM 0 H GLU A 26 -0.249 2.904 9.386 1.00 0.00 H new ATOM 0 HA GLU A 26 0.715 0.763 7.823 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.750 2.540 7.502 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.503 1.018 6.670 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.446 1.280 9.718 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.896 0.872 8.823 1.00 0.00 H new ATOM 401 N LYS A 27 0.577 3.725 6.356 1.00 0.00 N ATOM 402 CA LYS A 27 1.052 4.498 5.211 1.00 0.00 C ATOM 403 C LYS A 27 2.560 4.327 5.032 1.00 0.00 C ATOM 404 O LYS A 27 3.053 4.236 3.908 1.00 0.00 O ATOM 405 CB LYS A 27 0.728 5.981 5.417 1.00 0.00 C ATOM 406 CG LYS A 27 0.720 6.699 4.064 1.00 0.00 C ATOM 407 CD LYS A 27 -0.677 6.611 3.437 1.00 0.00 C ATOM 408 CE LYS A 27 -1.524 7.818 3.863 1.00 0.00 C ATOM 409 NZ LYS A 27 -1.286 8.123 5.303 1.00 0.00 N ATOM 0 H LYS A 27 0.074 4.272 7.055 1.00 0.00 H new ATOM 0 HA LYS A 27 0.549 4.133 4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.242 6.087 5.902 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.466 6.436 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.005 7.743 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.456 6.248 3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.595 6.580 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.165 5.687 3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.271 8.685 3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.581 7.609 3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.824 8.972 5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.596 7.318 5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.272 8.292 5.459 1.00 0.00 H new ATOM 423 N ALA A 28 3.285 4.290 6.149 1.00 0.00 N ATOM 424 CA ALA A 28 4.737 4.136 6.109 1.00 0.00 C ATOM 425 C ALA A 28 5.121 2.823 5.435 1.00 0.00 C ATOM 426 O ALA A 28 5.991 2.794 4.566 1.00 0.00 O ATOM 427 CB ALA A 28 5.310 4.170 7.526 1.00 0.00 C ATOM 0 H ALA A 28 2.893 4.364 7.088 1.00 0.00 H new ATOM 0 HA ALA A 28 5.151 4.963 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.393 4.054 7.483 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.065 5.123 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.881 3.357 8.112 1.00 0.00 H new ATOM 433 N GLU A 29 4.467 1.738 5.840 1.00 0.00 N ATOM 434 CA GLU A 29 4.749 0.428 5.258 1.00 0.00 C ATOM 435 C GLU A 29 4.535 0.460 3.746 1.00 0.00 C ATOM 436 O GLU A 29 5.477 0.293 2.971 1.00 0.00 O ATOM 437 CB GLU A 29 3.839 -0.636 5.884 1.00 0.00 C ATOM 438 CG GLU A 29 4.235 -2.028 5.371 1.00 0.00 C ATOM 439 CD GLU A 29 3.584 -2.302 4.014 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.372 -2.435 3.975 1.00 0.00 O ATOM 441 OE2 GLU A 29 4.309 -2.380 3.035 1.00 0.00 O ATOM 0 H GLU A 29 3.746 1.738 6.561 1.00 0.00 H new ATOM 0 HA GLU A 29 5.789 0.177 5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.919 -0.603 6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.798 -0.429 5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.319 -2.094 5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.927 -2.788 6.089 1.00 0.00 H new ATOM 448 N GLN A 30 3.282 0.666 3.340 1.00 0.00 N ATOM 449 CA GLN A 30 2.930 0.709 1.920 1.00 0.00 C ATOM 450 C GLN A 30 3.819 1.681 1.145 1.00 0.00 C ATOM 451 O GLN A 30 3.929 1.586 -0.076 1.00 0.00 O ATOM 452 CB GLN A 30 1.462 1.120 1.748 1.00 0.00 C ATOM 453 CG GLN A 30 0.590 0.386 2.774 1.00 0.00 C ATOM 454 CD GLN A 30 -0.704 -0.089 2.121 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.819 0.538 2.376 1.00 0.00 O flip ATOM 456 NE2 GLN A 30 -0.700 -1.058 1.362 1.00 0.00 N flip ATOM 0 H GLN A 30 2.495 0.806 3.973 1.00 0.00 H new ATOM 0 HA GLN A 30 3.084 -0.292 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.360 2.198 1.876 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.126 0.885 0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.134 -0.466 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.363 1.048 3.609 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.173 -1.547 1.164 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.570 -1.372 0.931 1.00 0.00 H new ATOM 465 N GLN A 31 4.444 2.618 1.857 1.00 0.00 N ATOM 466 CA GLN A 31 5.309 3.605 1.214 1.00 0.00 C ATOM 467 C GLN A 31 6.364 2.925 0.347 1.00 0.00 C ATOM 468 O GLN A 31 6.640 3.367 -0.768 1.00 0.00 O ATOM 469 CB GLN A 31 6.004 4.458 2.278 1.00 0.00 C ATOM 470 CG GLN A 31 6.602 5.708 1.627 1.00 0.00 C ATOM 471 CD GLN A 31 7.725 6.272 2.496 1.00 0.00 C ATOM 472 OE1 GLN A 31 7.796 5.942 3.759 1.00 0.00 O flip ATOM 473 NE2 GLN A 31 8.560 7.034 2.011 1.00 0.00 N flip ATOM 0 H GLN A 31 4.369 2.714 2.870 1.00 0.00 H new ATOM 0 HA GLN A 31 4.688 4.237 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.291 4.744 3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.788 3.880 2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.987 5.462 0.637 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.826 6.461 1.489 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.504 7.291 1.026 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.308 7.409 2.594 1.00 0.00 H new ATOM 482 N LYS A 32 6.952 1.850 0.866 1.00 0.00 N ATOM 483 CA LYS A 32 7.978 1.118 0.131 1.00 0.00 C ATOM 484 C LYS A 32 7.425 0.585 -1.189 1.00 0.00 C ATOM 485 O LYS A 32 7.870 0.986 -2.265 1.00 0.00 O ATOM 486 CB LYS A 32 8.501 -0.042 0.983 1.00 0.00 C ATOM 487 CG LYS A 32 9.831 -0.538 0.407 1.00 0.00 C ATOM 488 CD LYS A 32 10.308 -1.771 1.181 1.00 0.00 C ATOM 489 CE LYS A 32 11.072 -1.336 2.437 1.00 0.00 C ATOM 490 NZ LYS A 32 12.344 -0.665 2.042 1.00 0.00 N ATOM 0 H LYS A 32 6.737 1.469 1.787 1.00 0.00 H new ATOM 0 HA LYS A 32 8.797 1.802 -0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.637 0.283 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.773 -0.854 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.711 -0.784 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.580 0.252 0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.454 -2.389 1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.951 -2.383 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.460 -0.657 3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.285 -2.202 3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.046 -0.778 2.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.706 -1.095 1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.167 0.347 1.882 1.00 0.00 H new ATOM 504 N LEU A 33 6.454 -0.319 -1.097 1.00 0.00 N ATOM 505 CA LEU A 33 5.845 -0.903 -2.288 1.00 0.00 C ATOM 506 C LEU A 33 5.290 0.189 -3.203 1.00 0.00 C ATOM 507 O LEU A 33 5.427 0.115 -4.425 1.00 0.00 O ATOM 508 CB LEU A 33 4.718 -1.860 -1.884 1.00 0.00 C ATOM 509 CG LEU A 33 5.315 -3.104 -1.214 1.00 0.00 C ATOM 510 CD1 LEU A 33 4.305 -3.695 -0.224 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.652 -4.146 -2.286 1.00 0.00 C ATOM 0 H LEU A 33 6.073 -0.662 -0.215 1.00 0.00 H new ATOM 0 HA LEU A 33 6.613 -1.455 -2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.031 -1.361 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.140 -2.149 -2.762 1.00 0.00 H new ATOM 0 HG LEU A 33 6.222 -2.825 -0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.734 -4.578 0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.067 -2.954 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.395 -3.974 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.077 -5.031 -1.812 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.745 -4.422 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.375 -3.727 -2.986 1.00 0.00 H new ATOM 523 N ARG A 34 4.663 1.198 -2.602 1.00 0.00 N ATOM 524 CA ARG A 34 4.085 2.301 -3.367 1.00 0.00 C ATOM 525 C ARG A 34 5.171 3.093 -4.092 1.00 0.00 C ATOM 526 O ARG A 34 4.982 3.518 -5.233 1.00 0.00 O ATOM 527 CB ARG A 34 3.311 3.233 -2.430 1.00 0.00 C ATOM 528 CG ARG A 34 2.483 4.226 -3.250 1.00 0.00 C ATOM 529 CD ARG A 34 1.991 5.354 -2.340 1.00 0.00 C ATOM 530 NE ARG A 34 1.403 6.426 -3.137 1.00 0.00 N ATOM 531 CZ ARG A 34 1.307 7.667 -2.664 1.00 0.00 C ATOM 532 NH1 ARG A 34 1.738 7.948 -1.462 1.00 0.00 N ATOM 533 NH2 ARG A 34 0.781 8.606 -3.402 1.00 0.00 N ATOM 0 H ARG A 34 4.542 1.275 -1.592 1.00 0.00 H new ATOM 0 HA ARG A 34 3.408 1.882 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.658 2.650 -1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.004 3.771 -1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.085 4.635 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.635 3.718 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.253 4.968 -1.637 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.821 5.743 -1.750 1.00 0.00 H new ATOM 0 HE ARG A 34 1.059 6.220 -4.075 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.149 7.216 -0.884 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.663 8.900 -1.103 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.444 8.389 -4.340 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.707 9.557 -3.041 1.00 0.00 H new ATOM 547 N GLN A 35 6.306 3.288 -3.424 1.00 0.00 N ATOM 548 CA GLN A 35 7.415 4.032 -4.014 1.00 0.00 C ATOM 549 C GLN A 35 7.880 3.350 -5.297 1.00 0.00 C ATOM 550 O GLN A 35 7.951 3.977 -6.355 1.00 0.00 O ATOM 551 CB GLN A 35 8.579 4.109 -3.022 1.00 0.00 C ATOM 552 CG GLN A 35 8.390 5.310 -2.088 1.00 0.00 C ATOM 553 CD GLN A 35 9.017 6.557 -2.705 1.00 0.00 C ATOM 554 OE1 GLN A 35 10.241 6.668 -2.770 1.00 0.00 O ATOM 555 NE2 GLN A 35 8.249 7.506 -3.161 1.00 0.00 N ATOM 0 H GLN A 35 6.481 2.943 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 35 7.075 5.041 -4.249 1.00 0.00 H new ATOM 0 HB2 GLN A 35 8.633 3.189 -2.440 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.522 4.201 -3.561 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.328 5.478 -1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.848 5.104 -1.120 1.00 0.00 H new ATOM 0 HE21 GLN A 35 7.235 7.412 -3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 35 8.662 8.343 -3.573 1.00 0.00 H new