USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= 0.237 F(o=-2.7!,f=0.24) USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.108 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.0637 F(o=-1.1,f=-0.064) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.299 F(o=-1.1,f=-0.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -20:sc= 0.0841 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0613 F(o=-0.94!,f=-0.061) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0313 F(o=-0.82,f=-0.031) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2! C(o=-2!,f=-5.3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -0.653 F(o=-1.2,f=-0.65) USER MOD Single : A 26 MET CE :methyl 142:sc= -0.254 (180deg=-1.76) USER MOD Single : A 28 SER OG : rot -85:sc= -2.63! USER MOD Single : A 33 SER OG : rot 1:sc= 0.395 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.340 0.581 0.646 1.00 0.00 N ATOM 2 CA ALA A 1 -16.156 0.556 -0.242 1.00 0.00 C ATOM 3 C ALA A 1 -15.070 1.464 0.312 1.00 0.00 C ATOM 4 O ALA A 1 -15.348 2.346 1.123 1.00 0.00 O ATOM 5 CB ALA A 1 -16.542 0.984 -1.651 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.469 -0.356 1.079 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.199 1.291 1.392 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.185 0.825 0.091 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.770 -0.463 -0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.661 0.961 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.296 0.302 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.946 1.996 -1.626 1.00 0.00 H new ATOM 10 N SER A 2 -13.838 1.261 -0.135 1.00 0.00 N ATOM 11 CA SER A 2 -12.707 2.039 0.371 1.00 0.00 C ATOM 12 C SER A 2 -11.728 2.396 -0.757 1.00 0.00 C ATOM 13 O SER A 2 -10.547 2.054 -0.688 1.00 0.00 O ATOM 14 CB SER A 2 -11.980 1.245 1.470 1.00 0.00 C ATOM 15 OG SER A 2 -12.833 1.006 2.578 1.00 0.00 O ATOM 0 H SER A 2 -13.593 0.569 -0.843 1.00 0.00 H new ATOM 0 HA SER A 2 -13.092 2.969 0.789 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.630 0.295 1.065 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.099 1.796 1.798 1.00 0.00 H new ATOM 0 HG SER A 2 -12.347 0.498 3.261 1.00 0.00 H new ATOM 21 N PRO A 3 -12.201 3.099 -1.809 1.00 0.00 N ATOM 22 CA PRO A 3 -11.372 3.427 -2.978 1.00 0.00 C ATOM 23 C PRO A 3 -10.172 4.321 -2.647 1.00 0.00 C ATOM 24 O PRO A 3 -9.026 3.962 -2.930 1.00 0.00 O ATOM 25 CB PRO A 3 -12.330 4.158 -3.931 1.00 0.00 C ATOM 26 CG PRO A 3 -13.701 3.833 -3.445 1.00 0.00 C ATOM 27 CD PRO A 3 -13.578 3.609 -1.953 1.00 0.00 C ATOM 0 HA PRO A 3 -10.934 2.523 -3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.153 5.233 -3.916 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.189 3.826 -4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.394 4.647 -3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.089 2.944 -3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.728 4.532 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.314 2.892 -1.590 1.00 0.00 H new ATOM 35 N GLN A 4 -10.433 5.481 -2.051 1.00 0.00 N ATOM 36 CA GLN A 4 -9.386 6.464 -1.800 1.00 0.00 C ATOM 37 C GLN A 4 -8.361 5.946 -0.797 1.00 0.00 C ATOM 38 O GLN A 4 -7.156 6.112 -0.992 1.00 0.00 O ATOM 39 CB GLN A 4 -9.994 7.774 -1.300 1.00 0.00 C ATOM 40 CG GLN A 4 -8.969 8.893 -1.146 1.00 0.00 C ATOM 41 CD GLN A 4 -8.324 9.290 -2.466 1.00 0.00 C ATOM 42 OE1 GLN A 4 -9.059 9.158 -3.562 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -7.171 9.718 -2.497 1.00 0.00 N flip ATOM 0 H GLN A 4 -11.361 5.762 -1.733 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.871 6.646 -2.743 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.771 8.095 -1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.478 7.599 -0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.454 9.765 -0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.193 8.575 -0.449 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.636 9.806 -1.633 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.750 9.985 -3.387 1.00 0.00 H new ATOM 52 N GLN A 5 -8.834 5.310 0.263 1.00 0.00 N ATOM 53 CA GLN A 5 -7.939 4.794 1.293 1.00 0.00 C ATOM 54 C GLN A 5 -7.056 3.690 0.734 1.00 0.00 C ATOM 55 O GLN A 5 -5.889 3.562 1.115 1.00 0.00 O ATOM 56 CB GLN A 5 -8.708 4.281 2.511 1.00 0.00 C ATOM 57 CG GLN A 5 -9.320 5.389 3.365 1.00 0.00 C ATOM 58 CD GLN A 5 -8.286 6.354 3.924 1.00 0.00 C ATOM 59 OE1 GLN A 5 -7.078 5.872 4.179 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -8.578 7.529 4.132 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.825 5.138 0.435 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.311 5.624 1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.502 3.615 2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.035 3.687 3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.040 5.945 2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.872 4.940 4.190 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.518 7.865 3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.880 8.168 4.513 1.00 0.00 H new ATOM 69 N ALA A 6 -7.614 2.897 -0.173 1.00 0.00 N ATOM 70 CA ALA A 6 -6.843 1.865 -0.855 1.00 0.00 C ATOM 71 C ALA A 6 -5.745 2.503 -1.689 1.00 0.00 C ATOM 72 O ALA A 6 -4.601 2.050 -1.681 1.00 0.00 O ATOM 73 CB ALA A 6 -7.740 1.000 -1.730 1.00 0.00 C ATOM 0 H ALA A 6 -8.594 2.948 -0.452 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.389 1.222 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.139 0.239 -2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.497 0.518 -1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.228 1.623 -2.479 1.00 0.00 H new ATOM 79 N LYS A 7 -6.095 3.586 -2.374 1.00 0.00 N ATOM 80 CA LYS A 7 -5.142 4.300 -3.212 1.00 0.00 C ATOM 81 C LYS A 7 -4.030 4.890 -2.353 1.00 0.00 C ATOM 82 O LYS A 7 -2.857 4.807 -2.702 1.00 0.00 O ATOM 83 CB LYS A 7 -5.850 5.401 -4.016 1.00 0.00 C ATOM 84 CG LYS A 7 -4.931 6.156 -4.970 1.00 0.00 C ATOM 85 CD LYS A 7 -4.270 5.213 -5.982 1.00 0.00 C ATOM 86 CE LYS A 7 -5.297 4.505 -6.862 1.00 0.00 C ATOM 87 NZ LYS A 7 -4.659 3.517 -7.767 1.00 0.00 N ATOM 0 H LYS A 7 -7.032 3.988 -2.365 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.700 3.597 -3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.663 4.954 -4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.301 6.111 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.503 6.917 -5.501 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.161 6.676 -4.400 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.584 5.780 -6.611 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.675 4.470 -5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.030 4.001 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.839 5.243 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.388 3.057 -8.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.978 4.002 -8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.163 2.799 -7.202 1.00 0.00 H new ATOM 101 N TYR A 8 -4.409 5.464 -1.217 1.00 0.00 N ATOM 102 CA TYR A 8 -3.445 6.023 -0.276 1.00 0.00 C ATOM 103 C TYR A 8 -2.516 4.933 0.247 1.00 0.00 C ATOM 104 O TYR A 8 -1.309 5.139 0.376 1.00 0.00 O ATOM 105 CB TYR A 8 -4.174 6.693 0.894 1.00 0.00 C ATOM 106 CG TYR A 8 -3.254 7.401 1.862 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.778 8.673 1.587 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.869 6.796 3.054 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.943 9.326 2.470 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.034 7.443 3.941 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.574 8.707 3.644 1.00 0.00 C ATOM 112 OH TYR A 8 -0.744 9.358 4.526 1.00 0.00 O ATOM 0 H TYR A 8 -5.382 5.555 -0.924 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.848 6.771 -0.798 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.892 7.411 0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.744 5.938 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.065 9.161 0.667 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.229 5.805 3.288 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.580 10.317 2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.743 6.961 4.863 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.581 8.786 5.305 1.00 0.00 H new ATOM 122 N CYS A 9 -3.091 3.769 0.527 1.00 0.00 N ATOM 123 CA CYS A 9 -2.329 2.641 1.052 1.00 0.00 C ATOM 124 C CYS A 9 -1.279 2.191 0.041 1.00 0.00 C ATOM 125 O CYS A 9 -0.099 2.075 0.372 1.00 0.00 O ATOM 126 CB CYS A 9 -3.268 1.478 1.408 1.00 0.00 C ATOM 127 SG CYS A 9 -2.464 0.101 2.290 1.00 0.00 S ATOM 0 H CYS A 9 -4.085 3.581 0.399 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.818 2.961 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.083 1.860 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.714 1.094 0.491 1.00 0.00 H new ATOM 132 N TYR A 10 -1.704 1.976 -1.199 1.00 0.00 N ATOM 133 CA TYR A 10 -0.796 1.530 -2.251 1.00 0.00 C ATOM 134 C TYR A 10 0.177 2.634 -2.657 1.00 0.00 C ATOM 135 O TYR A 10 1.299 2.355 -3.084 1.00 0.00 O ATOM 136 CB TYR A 10 -1.572 1.045 -3.479 1.00 0.00 C ATOM 137 CG TYR A 10 -2.200 -0.314 -3.296 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.425 -1.460 -3.381 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.560 -0.458 -3.048 1.00 0.00 C ATOM 140 CE1 TYR A 10 -1.982 -2.710 -3.223 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.124 -1.706 -2.887 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.332 -2.831 -2.977 1.00 0.00 C ATOM 143 OH TYR A 10 -3.891 -4.078 -2.815 1.00 0.00 O ATOM 0 H TYR A 10 -2.670 2.103 -1.501 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.221 0.697 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.353 1.768 -3.715 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.898 1.013 -4.335 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.366 -1.371 -3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.184 0.421 -2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.362 -3.592 -3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.182 -1.802 -2.691 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.303 -4.754 -3.211 1.00 0.00 H new ATOM 153 N GLU A 11 -0.248 3.882 -2.539 1.00 0.00 N ATOM 154 CA GLU A 11 0.624 4.997 -2.855 1.00 0.00 C ATOM 155 C GLU A 11 1.767 5.080 -1.846 1.00 0.00 C ATOM 156 O GLU A 11 2.934 5.075 -2.227 1.00 0.00 O ATOM 157 CB GLU A 11 -0.162 6.321 -2.897 1.00 0.00 C ATOM 158 CG GLU A 11 0.675 7.519 -3.318 1.00 0.00 C ATOM 159 CD GLU A 11 -0.119 8.810 -3.318 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.112 9.518 -2.291 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.742 9.132 -4.351 1.00 0.00 O ATOM 0 H GLU A 11 -1.184 4.145 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 11 1.046 4.828 -3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.999 6.214 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.584 6.513 -1.911 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.525 7.619 -2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.078 7.344 -4.315 1.00 0.00 H new ATOM 168 N GLN A 12 1.439 5.096 -0.558 1.00 0.00 N ATOM 169 CA GLN A 12 2.439 5.346 0.468 1.00 0.00 C ATOM 170 C GLN A 12 3.261 4.103 0.790 1.00 0.00 C ATOM 171 O GLN A 12 4.413 4.221 1.201 1.00 0.00 O ATOM 172 CB GLN A 12 1.772 5.890 1.735 1.00 0.00 C ATOM 173 CG GLN A 12 1.044 7.200 1.508 1.00 0.00 C ATOM 174 CD GLN A 12 1.943 8.419 1.607 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.220 8.256 1.304 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.490 9.506 1.962 1.00 0.00 N flip ATOM 0 H GLN A 12 0.495 4.940 -0.204 1.00 0.00 H new ATOM 0 HA GLN A 12 3.129 6.093 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.067 5.150 2.113 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.530 6.031 2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.578 7.181 0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.240 7.291 2.239 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.500 9.596 2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.105 10.317 2.030 1.00 0.00 H new ATOM 185 N CYS A 13 2.688 2.918 0.585 1.00 0.00 N ATOM 186 CA CYS A 13 3.380 1.669 0.913 1.00 0.00 C ATOM 187 C CYS A 13 4.720 1.594 0.183 1.00 0.00 C ATOM 188 O CYS A 13 5.764 1.364 0.795 1.00 0.00 O ATOM 189 CB CYS A 13 2.505 0.449 0.553 1.00 0.00 C ATOM 190 SG CYS A 13 2.241 0.206 -1.232 1.00 0.00 S ATOM 0 H CYS A 13 1.753 2.795 0.196 1.00 0.00 H new ATOM 0 HA CYS A 13 3.566 1.654 1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.969 -0.448 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.535 0.558 1.039 1.00 0.00 H new ATOM 195 N ASN A 14 4.688 1.827 -1.120 1.00 0.00 N ATOM 196 CA ASN A 14 5.896 1.765 -1.940 1.00 0.00 C ATOM 197 C ASN A 14 6.764 3.009 -1.729 1.00 0.00 C ATOM 198 O ASN A 14 7.982 2.953 -1.886 1.00 0.00 O ATOM 199 CB ASN A 14 5.542 1.595 -3.428 1.00 0.00 C ATOM 200 CG ASN A 14 6.715 1.116 -4.268 1.00 0.00 C ATOM 201 OD1 ASN A 14 7.555 0.256 -3.711 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 6.849 1.493 -5.432 1.00 0.00 N flip ATOM 0 H ASN A 14 3.840 2.061 -1.636 1.00 0.00 H new ATOM 0 HA ASN A 14 6.470 0.893 -1.626 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.721 0.884 -3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.185 2.547 -3.822 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.186 2.156 -5.833 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.623 1.142 -5.996 1.00 0.00 H new ATOM 209 N VAL A 15 6.136 4.129 -1.367 1.00 0.00 N ATOM 210 CA VAL A 15 6.868 5.367 -1.115 1.00 0.00 C ATOM 211 C VAL A 15 7.710 5.249 0.151 1.00 0.00 C ATOM 212 O VAL A 15 8.850 5.715 0.190 1.00 0.00 O ATOM 213 CB VAL A 15 5.924 6.591 -0.996 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.677 7.816 -0.491 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.274 6.900 -2.340 1.00 0.00 C ATOM 0 H VAL A 15 5.126 4.202 -1.243 1.00 0.00 H new ATOM 0 HA VAL A 15 7.521 5.526 -1.974 1.00 0.00 H new ATOM 0 HB VAL A 15 5.146 6.341 -0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.991 8.660 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.099 7.604 0.491 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.480 8.061 -1.186 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.615 7.762 -2.236 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.047 7.121 -3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.694 6.038 -2.670 1.00 0.00 H new ATOM 225 N ASN A 16 7.158 4.621 1.185 1.00 0.00 N ATOM 226 CA ASN A 16 7.893 4.456 2.433 1.00 0.00 C ATOM 227 C ASN A 16 9.021 3.457 2.230 1.00 0.00 C ATOM 228 O ASN A 16 10.184 3.846 2.093 1.00 0.00 O ATOM 229 CB ASN A 16 6.969 3.965 3.560 1.00 0.00 C ATOM 230 CG ASN A 16 5.801 4.891 3.834 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.995 6.182 3.637 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.725 4.442 4.229 1.00 0.00 N flip ATOM 0 H ASN A 16 6.219 4.224 1.184 1.00 0.00 H new ATOM 0 HA ASN A 16 8.301 5.425 2.721 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.586 2.978 3.300 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.553 3.850 4.473 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.612 3.438 4.370 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.946 5.074 4.415 1.00 0.00 H new ATOM 239 N LYS A 17 8.661 2.174 2.166 1.00 0.00 N ATOM 240 CA LYS A 17 9.583 1.114 1.783 1.00 0.00 C ATOM 241 C LYS A 17 8.897 -0.246 1.922 1.00 0.00 C ATOM 242 O LYS A 17 9.058 -0.912 2.945 1.00 0.00 O ATOM 243 CB LYS A 17 10.840 1.135 2.660 1.00 0.00 C ATOM 244 CG LYS A 17 11.952 0.222 2.162 1.00 0.00 C ATOM 245 CD LYS A 17 13.153 0.280 3.100 1.00 0.00 C ATOM 246 CE LYS A 17 14.242 -0.697 2.679 1.00 0.00 C ATOM 247 NZ LYS A 17 15.356 -0.742 3.663 1.00 0.00 N ATOM 0 H LYS A 17 7.720 1.845 2.379 1.00 0.00 H new ATOM 0 HA LYS A 17 9.876 1.279 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.218 2.156 2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.569 0.842 3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.586 -0.802 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.253 0.521 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.557 1.292 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.832 0.052 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.814 -1.693 2.570 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.631 -0.408 1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.077 -1.418 3.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.782 0.203 3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.989 -1.042 4.589 1.00 0.00 H new ATOM 261 N VAL A 18 8.137 -0.668 0.915 1.00 0.00 N ATOM 262 CA VAL A 18 7.560 -2.012 0.918 1.00 0.00 C ATOM 263 C VAL A 18 7.351 -2.466 -0.529 1.00 0.00 C ATOM 264 O VAL A 18 7.050 -1.646 -1.405 1.00 0.00 O ATOM 265 CB VAL A 18 6.199 -2.128 1.706 1.00 0.00 C ATOM 266 CG1 VAL A 18 6.038 -1.049 2.774 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.010 -2.134 0.763 1.00 0.00 C ATOM 0 H VAL A 18 7.907 -0.107 0.095 1.00 0.00 H new ATOM 0 HA VAL A 18 8.268 -2.654 1.442 1.00 0.00 H new ATOM 0 HB VAL A 18 6.231 -3.085 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.083 -1.180 3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.849 -1.130 3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.067 -0.066 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.089 -2.215 1.340 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.998 -1.209 0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.089 -2.983 0.084 1.00 0.00 H new ATOM 277 N PRO A 19 7.570 -3.760 -0.810 1.00 0.00 N ATOM 278 CA PRO A 19 7.261 -4.355 -2.114 1.00 0.00 C ATOM 279 C PRO A 19 5.753 -4.381 -2.389 1.00 0.00 C ATOM 280 O PRO A 19 4.959 -4.436 -1.449 1.00 0.00 O ATOM 281 CB PRO A 19 7.797 -5.790 -2.005 1.00 0.00 C ATOM 282 CG PRO A 19 8.693 -5.801 -0.812 1.00 0.00 C ATOM 283 CD PRO A 19 8.174 -4.733 0.110 1.00 0.00 C ATOM 0 HA PRO A 19 7.704 -3.785 -2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.982 -6.504 -1.888 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.342 -6.073 -2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.681 -6.776 -0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.725 -5.601 -1.098 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.442 -5.129 0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.974 -4.286 0.700 1.00 0.00 H new ATOM 291 N PHE A 20 5.358 -4.359 -3.663 1.00 0.00 N ATOM 292 CA PHE A 20 3.937 -4.328 -4.030 1.00 0.00 C ATOM 293 C PHE A 20 3.164 -5.486 -3.396 1.00 0.00 C ATOM 294 O PHE A 20 2.039 -5.305 -2.926 1.00 0.00 O ATOM 295 CB PHE A 20 3.759 -4.367 -5.554 1.00 0.00 C ATOM 296 CG PHE A 20 2.320 -4.278 -5.983 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.567 -5.427 -6.188 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.719 -3.046 -6.176 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.244 -5.344 -6.574 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.395 -2.959 -6.564 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.343 -4.109 -6.763 1.00 0.00 C ATOM 0 H PHE A 20 5.998 -4.362 -4.457 1.00 0.00 H new ATOM 0 HA PHE A 20 3.533 -3.391 -3.647 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.316 -3.543 -6.000 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.191 -5.290 -5.941 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.021 -6.396 -6.044 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.291 -2.143 -6.022 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.331 -6.245 -6.728 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.062 -1.992 -6.711 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.377 -4.042 -7.066 1.00 0.00 H new ATOM 311 N ASP A 21 3.764 -6.669 -3.378 1.00 0.00 N ATOM 312 CA ASP A 21 3.122 -7.838 -2.784 1.00 0.00 C ATOM 313 C ASP A 21 2.839 -7.603 -1.303 1.00 0.00 C ATOM 314 O ASP A 21 1.794 -8.002 -0.789 1.00 0.00 O ATOM 315 CB ASP A 21 3.985 -9.089 -2.970 1.00 0.00 C ATOM 316 CG ASP A 21 5.381 -8.933 -2.406 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.639 -9.442 -1.294 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.225 -8.296 -3.068 1.00 0.00 O ATOM 0 H ASP A 21 4.691 -6.846 -3.766 1.00 0.00 H new ATOM 0 HA ASP A 21 2.173 -7.998 -3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.497 -9.936 -2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.052 -9.323 -4.033 1.00 0.00 H new ATOM 323 N GLN A 22 3.763 -6.935 -0.621 1.00 0.00 N ATOM 324 CA GLN A 22 3.564 -6.580 0.773 1.00 0.00 C ATOM 325 C GLN A 22 2.559 -5.432 0.892 1.00 0.00 C ATOM 326 O GLN A 22 1.867 -5.310 1.902 1.00 0.00 O ATOM 327 CB GLN A 22 4.892 -6.211 1.438 1.00 0.00 C ATOM 328 CG GLN A 22 4.766 -5.956 2.929 1.00 0.00 C ATOM 329 CD GLN A 22 6.099 -5.680 3.591 1.00 0.00 C ATOM 330 OE1 GLN A 22 6.539 -4.535 3.686 1.00 0.00 O ATOM 331 NE2 GLN A 22 6.749 -6.732 4.058 1.00 0.00 N ATOM 0 H GLN A 22 4.654 -6.631 -1.013 1.00 0.00 H new ATOM 0 HA GLN A 22 3.159 -7.448 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.609 -7.015 1.273 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.296 -5.320 0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.101 -5.108 3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.302 -6.821 3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.348 -7.665 3.958 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.651 -6.611 4.518 1.00 0.00 H new ATOM 340 N CYS A 23 2.479 -4.583 -0.131 1.00 0.00 N ATOM 341 CA CYS A 23 1.403 -3.597 -0.193 1.00 0.00 C ATOM 342 C CYS A 23 0.065 -4.319 -0.191 1.00 0.00 C ATOM 343 O CYS A 23 -0.826 -3.998 0.592 1.00 0.00 O ATOM 344 CB CYS A 23 1.488 -2.705 -1.445 1.00 0.00 C ATOM 345 SG CYS A 23 2.966 -1.658 -1.571 1.00 0.00 S ATOM 0 H CYS A 23 3.133 -4.557 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 23 1.503 -2.951 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.442 -3.344 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.608 -2.063 -1.471 1.00 0.00 H new ATOM 350 N TYR A 24 -0.049 -5.325 -1.053 1.00 0.00 N ATOM 351 CA TYR A 24 -1.272 -6.098 -1.178 1.00 0.00 C ATOM 352 C TYR A 24 -1.658 -6.722 0.159 1.00 0.00 C ATOM 353 O TYR A 24 -2.816 -6.672 0.552 1.00 0.00 O ATOM 354 CB TYR A 24 -1.117 -7.192 -2.245 1.00 0.00 C ATOM 355 CG TYR A 24 -2.423 -7.842 -2.626 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.879 -8.976 -1.969 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.202 -7.315 -3.644 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.074 -9.567 -2.316 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.400 -7.899 -3.998 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.832 -9.026 -3.331 1.00 0.00 C ATOM 361 OH TYR A 24 -6.025 -9.614 -3.682 1.00 0.00 O ATOM 0 H TYR A 24 0.700 -5.623 -1.678 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.067 -5.419 -1.487 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.661 -6.759 -3.135 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.433 -7.956 -1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.287 -9.402 -1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.865 -6.433 -4.168 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.415 -10.450 -1.795 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.996 -7.476 -4.793 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.436 -9.109 -4.414 1.00 0.00 H new ATOM 371 N GLN A 25 -0.681 -7.269 0.877 1.00 0.00 N ATOM 372 CA GLN A 25 -0.970 -8.000 2.115 1.00 0.00 C ATOM 373 C GLN A 25 -1.576 -7.072 3.169 1.00 0.00 C ATOM 374 O GLN A 25 -2.382 -7.502 3.995 1.00 0.00 O ATOM 375 CB GLN A 25 0.292 -8.696 2.677 1.00 0.00 C ATOM 376 CG GLN A 25 1.242 -7.770 3.432 1.00 0.00 C ATOM 377 CD GLN A 25 2.390 -8.508 4.092 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.796 -9.628 3.515 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 2.909 -8.072 5.117 1.00 0.00 N flip ATOM 0 H GLN A 25 0.308 -7.223 0.630 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.698 -8.773 1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.019 -9.500 3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.834 -9.158 1.852 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.643 -7.029 2.741 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.682 -7.226 4.193 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.568 -7.205 5.532 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.681 -8.577 5.553 1.00 0.00 H new ATOM 388 N MET A 26 -1.197 -5.800 3.128 1.00 0.00 N ATOM 389 CA MET A 26 -1.699 -4.824 4.082 1.00 0.00 C ATOM 390 C MET A 26 -2.974 -4.150 3.575 1.00 0.00 C ATOM 391 O MET A 26 -3.950 -4.016 4.313 1.00 0.00 O ATOM 392 CB MET A 26 -0.618 -3.769 4.364 1.00 0.00 C ATOM 393 CG MET A 26 -1.115 -2.540 5.122 1.00 0.00 C ATOM 394 SD MET A 26 0.193 -1.327 5.423 1.00 0.00 S ATOM 395 CE MET A 26 0.770 -0.991 3.756 1.00 0.00 C ATOM 0 H MET A 26 -0.543 -5.422 2.443 1.00 0.00 H new ATOM 0 HA MET A 26 -1.946 -5.348 5.005 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.184 -4.234 4.937 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.187 -3.446 3.416 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.918 -2.069 4.555 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.540 -2.854 6.075 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.009 0.068 3.660 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.662 -1.584 3.553 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.010 -1.253 3.041 1.00 0.00 H new ATOM 405 N CYS A 27 -2.966 -3.736 2.317 1.00 0.00 N ATOM 406 CA CYS A 27 -4.065 -2.945 1.769 1.00 0.00 C ATOM 407 C CYS A 27 -5.272 -3.803 1.377 1.00 0.00 C ATOM 408 O CYS A 27 -6.375 -3.276 1.227 1.00 0.00 O ATOM 409 CB CYS A 27 -3.585 -2.142 0.552 1.00 0.00 C ATOM 410 SG CYS A 27 -2.026 -1.230 0.822 1.00 0.00 S ATOM 0 H CYS A 27 -2.215 -3.932 1.656 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.390 -2.267 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.453 -2.823 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.363 -1.433 0.269 1.00 0.00 H new ATOM 415 N SER A 28 -5.086 -5.112 1.206 1.00 0.00 N ATOM 416 CA SER A 28 -6.194 -5.970 0.786 1.00 0.00 C ATOM 417 C SER A 28 -7.330 -6.035 1.828 1.00 0.00 C ATOM 418 O SER A 28 -8.483 -5.822 1.455 1.00 0.00 O ATOM 419 CB SER A 28 -5.715 -7.373 0.360 1.00 0.00 C ATOM 420 OG SER A 28 -4.886 -7.983 1.332 1.00 0.00 O ATOM 0 H SER A 28 -4.198 -5.594 1.348 1.00 0.00 H new ATOM 0 HA SER A 28 -6.622 -5.499 -0.099 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.581 -8.008 0.176 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.170 -7.297 -0.581 1.00 0.00 H new ATOM 0 HG SER A 28 -3.961 -7.684 1.207 1.00 0.00 H new ATOM 426 N PRO A 29 -7.056 -6.303 3.139 1.00 0.00 N ATOM 427 CA PRO A 29 -8.108 -6.305 4.178 1.00 0.00 C ATOM 428 C PRO A 29 -8.778 -4.940 4.338 1.00 0.00 C ATOM 429 O PRO A 29 -9.842 -4.818 4.950 1.00 0.00 O ATOM 430 CB PRO A 29 -7.357 -6.675 5.462 1.00 0.00 C ATOM 431 CG PRO A 29 -6.128 -7.372 4.990 1.00 0.00 C ATOM 432 CD PRO A 29 -5.747 -6.675 3.711 1.00 0.00 C ATOM 0 HA PRO A 29 -8.914 -6.994 3.925 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.110 -5.789 6.047 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.959 -7.321 6.101 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.329 -7.305 5.728 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.317 -8.432 4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.124 -5.800 3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.186 -7.330 3.045 1.00 0.00 H new ATOM 440 N LEU A 30 -8.139 -3.925 3.784 1.00 0.00 N ATOM 441 CA LEU A 30 -8.656 -2.567 3.816 1.00 0.00 C ATOM 442 C LEU A 30 -9.694 -2.414 2.714 1.00 0.00 C ATOM 443 O LEU A 30 -10.862 -2.119 2.972 1.00 0.00 O ATOM 444 CB LEU A 30 -7.494 -1.574 3.603 1.00 0.00 C ATOM 445 CG LEU A 30 -7.744 -0.097 3.973 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.521 0.731 3.613 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.968 0.473 3.266 1.00 0.00 C ATOM 0 H LEU A 30 -7.247 -4.018 3.299 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.121 -2.360 4.780 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.640 -1.926 4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.206 -1.614 2.553 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.930 -0.053 5.046 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.698 1.774 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.656 0.361 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.331 0.653 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.104 1.515 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.826 0.413 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.851 -0.101 3.548 1.00 0.00 H new ATOM 459 N GLU A 31 -9.248 -2.636 1.489 1.00 0.00 N ATOM 460 CA GLU A 31 -10.083 -2.446 0.309 1.00 0.00 C ATOM 461 C GLU A 31 -11.262 -3.414 0.319 1.00 0.00 C ATOM 462 O GLU A 31 -12.417 -3.000 0.192 1.00 0.00 O ATOM 463 CB GLU A 31 -9.244 -2.631 -0.964 1.00 0.00 C ATOM 464 CG GLU A 31 -9.988 -2.298 -2.253 1.00 0.00 C ATOM 465 CD GLU A 31 -9.177 -2.636 -3.486 1.00 0.00 C ATOM 466 OE1 GLU A 31 -8.479 -1.747 -4.016 1.00 0.00 O ATOM 467 OE2 GLU A 31 -9.230 -3.799 -3.935 1.00 0.00 O ATOM 0 H GLU A 31 -8.301 -2.952 1.282 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.480 -1.431 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.357 -2.002 -0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.899 -3.664 -1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.930 -2.846 -2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.236 -1.237 -2.263 1.00 0.00 H new ATOM 474 N ARG A 32 -10.976 -4.697 0.497 1.00 0.00 N ATOM 475 CA ARG A 32 -12.016 -5.722 0.496 1.00 0.00 C ATOM 476 C ARG A 32 -11.814 -6.673 1.669 1.00 0.00 C ATOM 477 O ARG A 32 -10.928 -6.471 2.498 1.00 0.00 O ATOM 478 CB ARG A 32 -12.019 -6.526 -0.824 1.00 0.00 C ATOM 479 CG ARG A 32 -12.157 -5.687 -2.111 1.00 0.00 C ATOM 480 CD ARG A 32 -13.395 -4.794 -2.114 1.00 0.00 C ATOM 481 NE ARG A 32 -14.571 -5.461 -1.551 1.00 0.00 N ATOM 482 CZ ARG A 32 -15.411 -4.891 -0.683 1.00 0.00 C ATOM 483 NH1 ARG A 32 -15.174 -3.667 -0.227 1.00 0.00 N ATOM 484 NH2 ARG A 32 -16.478 -5.555 -0.261 1.00 0.00 N ATOM 0 H ARG A 32 -10.032 -5.055 0.644 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.977 -5.217 0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.094 -7.099 -0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.838 -7.245 -0.790 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.269 -5.067 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.197 -6.356 -2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.187 -3.889 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.612 -4.484 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.760 -6.421 -1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.347 -3.158 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.819 -3.236 0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.657 -6.501 -0.599 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.120 -5.120 0.402 1.00 0.00 H new ATOM 498 N SER A 33 -12.650 -7.695 1.749 1.00 0.00 N ATOM 499 CA SER A 33 -12.536 -8.702 2.798 1.00 0.00 C ATOM 500 C SER A 33 -13.163 -10.013 2.339 1.00 0.00 C ATOM 501 CB SER A 33 -13.194 -8.215 4.096 1.00 0.00 C ATOM 502 OG SER A 33 -12.536 -7.061 4.594 1.00 0.00 O ATOM 0 H SER A 33 -13.419 -7.852 1.098 1.00 0.00 H new ATOM 0 HA SER A 33 -11.478 -8.872 2.999 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.245 -7.989 3.914 1.00 0.00 H new ATOM 0 HB3 SER A 33 -13.163 -9.007 4.844 1.00 0.00 H new ATOM 0 HG SER A 33 -11.806 -6.814 3.989 1.00 0.00 H new TER 508 SER A 33