USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 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 1 GLY N :NH3+ -166:sc= 1.28 (180deg=1.1) USER MOD Single : A 7 ASN : amide:sc= 0.152! X(o=0.15!,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.5!) USER MOD Single : A 12 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.33) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 52:sc= 0.469 USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= 1.7 (180deg=0.0737) USER MOD Single : A 32 THR OG1 : rot 58:sc= 0.842 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.388 2.027 -2.810 1.00 0.00 N ATOM 2 CA GLY A 1 -8.833 1.219 -1.695 1.00 0.00 C ATOM 3 C GLY A 1 -8.542 2.080 -0.490 1.00 0.00 C ATOM 4 O GLY A 1 -9.115 3.157 -0.360 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.796 1.394 -3.527 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.128 2.660 -2.445 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.629 2.593 -3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.540 0.435 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.918 0.724 -2.021 1.00 0.00 H new ATOM 10 N PHE A 2 -7.664 1.601 0.389 1.00 0.00 N ATOM 11 CA PHE A 2 -7.286 2.342 1.590 1.00 0.00 C ATOM 12 C PHE A 2 -6.750 3.726 1.225 1.00 0.00 C ATOM 13 O PHE A 2 -7.188 4.734 1.770 1.00 0.00 O ATOM 14 CB PHE A 2 -6.230 1.557 2.379 1.00 0.00 C ATOM 15 CG PHE A 2 -5.815 2.213 3.667 1.00 0.00 C ATOM 16 CD1 PHE A 2 -6.662 2.217 4.764 1.00 0.00 C ATOM 17 CD2 PHE A 2 -4.574 2.822 3.781 1.00 0.00 C ATOM 18 CE1 PHE A 2 -6.280 2.817 5.949 1.00 0.00 C ATOM 19 CE2 PHE A 2 -4.187 3.423 4.963 1.00 0.00 C ATOM 20 CZ PHE A 2 -5.041 3.420 6.049 1.00 0.00 C ATOM 0 H PHE A 2 -7.199 0.698 0.291 1.00 0.00 H new ATOM 0 HA PHE A 2 -8.172 2.471 2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -6.620 0.563 2.599 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.349 1.422 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.631 1.746 4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.902 2.826 2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.950 2.814 6.796 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.218 3.895 5.038 1.00 0.00 H new ATOM 0 HZ PHE A 2 -4.741 3.888 6.975 1.00 0.00 H new ATOM 30 N GLY A 3 -5.800 3.761 0.301 1.00 0.00 N ATOM 31 CA GLY A 3 -5.234 5.024 -0.125 1.00 0.00 C ATOM 32 C GLY A 3 -5.535 5.320 -1.580 1.00 0.00 C ATOM 33 O GLY A 3 -6.186 6.311 -1.901 1.00 0.00 O ATOM 0 H GLY A 3 -5.412 2.938 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.630 5.827 0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.155 5.006 0.025 1.00 0.00 H new ATOM 37 N CYS A 4 -5.063 4.442 -2.456 1.00 0.00 N ATOM 38 CA CYS A 4 -5.262 4.582 -3.895 1.00 0.00 C ATOM 39 C CYS A 4 -6.746 4.571 -4.263 1.00 0.00 C ATOM 40 O CYS A 4 -7.555 3.890 -3.619 1.00 0.00 O ATOM 41 CB CYS A 4 -4.539 3.440 -4.605 1.00 0.00 C ATOM 42 SG CYS A 4 -3.926 2.159 -3.462 1.00 0.00 S ATOM 0 H CYS A 4 -4.532 3.613 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.855 5.542 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.217 2.981 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.700 3.845 -5.170 1.00 0.00 H new ATOM 47 N PRO A 5 -7.129 5.320 -5.310 1.00 0.00 N ATOM 48 CA PRO A 5 -6.210 6.138 -6.101 1.00 0.00 C ATOM 49 C PRO A 5 -6.091 7.570 -5.578 1.00 0.00 C ATOM 50 O PRO A 5 -5.368 8.388 -6.141 1.00 0.00 O ATOM 51 CB PRO A 5 -6.858 6.144 -7.493 1.00 0.00 C ATOM 52 CG PRO A 5 -8.223 5.533 -7.332 1.00 0.00 C ATOM 53 CD PRO A 5 -8.481 5.402 -5.855 1.00 0.00 C ATOM 0 HA PRO A 5 -5.195 5.740 -6.076 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.931 7.159 -7.882 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.259 5.573 -8.202 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.982 6.159 -7.801 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.268 4.559 -7.818 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.028 6.258 -5.460 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.068 4.514 -5.622 1.00 0.00 H new ATOM 61 N PHE A 6 -6.813 7.864 -4.504 1.00 0.00 N ATOM 62 CA PHE A 6 -6.802 9.196 -3.907 1.00 0.00 C ATOM 63 C PHE A 6 -5.435 9.512 -3.311 1.00 0.00 C ATOM 64 O PHE A 6 -4.707 10.367 -3.813 1.00 0.00 O ATOM 65 CB PHE A 6 -7.882 9.305 -2.826 1.00 0.00 C ATOM 66 CG PHE A 6 -9.265 8.988 -3.319 1.00 0.00 C ATOM 67 CD1 PHE A 6 -9.976 9.912 -4.069 1.00 0.00 C ATOM 68 CD2 PHE A 6 -9.854 7.767 -3.032 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.248 9.623 -4.524 1.00 0.00 C ATOM 70 CE2 PHE A 6 -11.126 7.473 -3.483 1.00 0.00 C ATOM 71 CZ PHE A 6 -11.824 8.402 -4.230 1.00 0.00 C ATOM 0 H PHE A 6 -7.417 7.195 -4.026 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.013 9.921 -4.693 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.634 8.629 -2.008 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.874 10.316 -2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.531 10.868 -4.300 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.312 7.037 -2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.791 10.350 -5.109 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.574 6.518 -3.252 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.819 8.174 -4.584 1.00 0.00 H new ATOM 81 N ASN A 7 -5.088 8.807 -2.249 1.00 0.00 N ATOM 82 CA ASN A 7 -3.809 9.003 -1.584 1.00 0.00 C ATOM 83 C ASN A 7 -2.880 7.845 -1.913 1.00 0.00 C ATOM 84 O ASN A 7 -2.416 7.118 -1.029 1.00 0.00 O ATOM 85 CB ASN A 7 -3.996 9.132 -0.069 1.00 0.00 C ATOM 86 CG ASN A 7 -4.482 10.511 0.340 1.00 0.00 C ATOM 87 OD1 ASN A 7 -5.613 10.675 0.797 1.00 0.00 O ATOM 88 ND2 ASN A 7 -3.635 11.511 0.166 1.00 0.00 N ATOM 0 H ASN A 7 -5.677 8.090 -1.826 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.363 9.930 -1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.711 8.383 0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.050 8.920 0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.910 12.461 0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.706 11.332 -0.216 1.00 0.00 H new ATOM 95 N GLU A 8 -2.624 7.671 -3.201 1.00 0.00 N ATOM 96 CA GLU A 8 -1.768 6.596 -3.678 1.00 0.00 C ATOM 97 C GLU A 8 -0.327 6.816 -3.249 1.00 0.00 C ATOM 98 O GLU A 8 0.352 5.883 -2.813 1.00 0.00 O ATOM 99 CB GLU A 8 -1.860 6.488 -5.198 1.00 0.00 C ATOM 100 CG GLU A 8 -1.423 5.140 -5.742 1.00 0.00 C ATOM 101 CD GLU A 8 -2.152 4.775 -7.017 1.00 0.00 C ATOM 102 OE1 GLU A 8 -3.401 4.837 -7.020 1.00 0.00 O ATOM 103 OE2 GLU A 8 -1.481 4.425 -8.007 1.00 0.00 O ATOM 0 H GLU A 8 -3.000 8.266 -3.939 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.112 5.661 -3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.888 6.678 -5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.244 7.268 -5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.350 5.157 -5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.602 4.371 -4.990 1.00 0.00 H new ATOM 110 N ASN A 9 0.128 8.056 -3.353 1.00 0.00 N ATOM 111 CA ASN A 9 1.491 8.401 -2.972 1.00 0.00 C ATOM 112 C ASN A 9 1.687 8.190 -1.483 1.00 0.00 C ATOM 113 O ASN A 9 2.737 7.729 -1.050 1.00 0.00 O ATOM 114 CB ASN A 9 1.804 9.855 -3.335 1.00 0.00 C ATOM 115 CG ASN A 9 2.185 10.024 -4.793 1.00 0.00 C ATOM 116 OD1 ASN A 9 2.731 9.115 -5.415 1.00 0.00 O ATOM 117 ND2 ASN A 9 1.902 11.193 -5.346 1.00 0.00 N ATOM 0 H ASN A 9 -0.426 8.840 -3.698 1.00 0.00 H new ATOM 0 HA ASN A 9 2.173 7.751 -3.520 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.935 10.475 -3.116 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.619 10.215 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.138 11.365 -6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.448 11.921 -4.795 1.00 0.00 H new ATOM 124 N GLU A 10 0.653 8.494 -0.711 1.00 0.00 N ATOM 125 CA GLU A 10 0.707 8.346 0.735 1.00 0.00 C ATOM 126 C GLU A 10 0.709 6.871 1.109 1.00 0.00 C ATOM 127 O GLU A 10 1.415 6.451 2.023 1.00 0.00 O ATOM 128 CB GLU A 10 -0.467 9.071 1.400 1.00 0.00 C ATOM 129 CG GLU A 10 -0.382 10.592 1.311 1.00 0.00 C ATOM 130 CD GLU A 10 -0.438 11.105 -0.116 1.00 0.00 C ATOM 131 OE1 GLU A 10 -1.235 10.560 -0.912 1.00 0.00 O ATOM 132 OE2 GLU A 10 0.313 12.041 -0.445 1.00 0.00 O ATOM 0 H GLU A 10 -0.237 8.846 -1.065 1.00 0.00 H new ATOM 0 HA GLU A 10 1.630 8.800 1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.396 8.741 0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.514 8.780 2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.201 11.030 1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.545 10.927 1.776 1.00 0.00 H new ATOM 139 N CYS A 11 -0.084 6.086 0.392 1.00 0.00 N ATOM 140 CA CYS A 11 -0.148 4.648 0.617 1.00 0.00 C ATOM 141 C CYS A 11 1.207 4.033 0.294 1.00 0.00 C ATOM 142 O CYS A 11 1.759 3.238 1.068 1.00 0.00 O ATOM 143 CB CYS A 11 -1.253 4.040 -0.258 1.00 0.00 C ATOM 144 SG CYS A 11 -1.266 2.220 -0.325 1.00 0.00 S ATOM 0 H CYS A 11 -0.694 6.422 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.386 4.440 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.219 4.382 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.146 4.425 -1.272 1.00 0.00 H new ATOM 149 N HIS A 12 1.756 4.447 -0.841 1.00 0.00 N ATOM 150 CA HIS A 12 3.053 3.976 -1.285 1.00 0.00 C ATOM 151 C HIS A 12 4.131 4.427 -0.300 1.00 0.00 C ATOM 152 O HIS A 12 5.019 3.651 0.059 1.00 0.00 O ATOM 153 CB HIS A 12 3.350 4.506 -2.692 1.00 0.00 C ATOM 154 CG HIS A 12 4.411 3.740 -3.417 1.00 0.00 C ATOM 155 ND1 HIS A 12 4.149 2.911 -4.488 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.746 3.686 -3.223 1.00 0.00 C ATOM 157 CE1 HIS A 12 5.281 2.381 -4.916 1.00 0.00 C ATOM 158 NE2 HIS A 12 6.266 2.834 -4.165 1.00 0.00 N ATOM 0 H HIS A 12 1.315 5.115 -1.473 1.00 0.00 H new ATOM 0 HA HIS A 12 3.048 2.887 -1.322 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.432 4.482 -3.280 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.655 5.550 -2.620 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.303 4.216 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.383 1.693 -5.742 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.251 2.591 -4.267 1.00 0.00 H new ATOM 167 N ALA A 13 4.038 5.682 0.134 1.00 0.00 N ATOM 168 CA ALA A 13 4.985 6.242 1.092 1.00 0.00 C ATOM 169 C ALA A 13 4.902 5.490 2.411 1.00 0.00 C ATOM 170 O ALA A 13 5.922 5.223 3.042 1.00 0.00 O ATOM 171 CB ALA A 13 4.726 7.726 1.307 1.00 0.00 C ATOM 0 H ALA A 13 3.312 6.333 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 13 5.991 6.131 0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.445 8.120 2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.832 8.255 0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.715 7.867 1.690 1.00 0.00 H new ATOM 177 N HIS A 14 3.679 5.159 2.822 1.00 0.00 N ATOM 178 CA HIS A 14 3.464 4.402 4.048 1.00 0.00 C ATOM 179 C HIS A 14 4.248 3.109 3.975 1.00 0.00 C ATOM 180 O HIS A 14 5.008 2.775 4.881 1.00 0.00 O ATOM 181 CB HIS A 14 1.981 4.086 4.248 1.00 0.00 C ATOM 182 CG HIS A 14 1.710 3.215 5.442 1.00 0.00 C ATOM 183 ND1 HIS A 14 2.084 3.554 6.727 1.00 0.00 N ATOM 184 CD2 HIS A 14 1.128 1.995 5.533 1.00 0.00 C ATOM 185 CE1 HIS A 14 1.748 2.580 7.553 1.00 0.00 C ATOM 186 NE2 HIS A 14 1.164 1.621 6.855 1.00 0.00 N ATOM 0 H HIS A 14 2.824 5.404 2.322 1.00 0.00 H new ATOM 0 HA HIS A 14 3.802 5.004 4.892 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.430 5.020 4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.599 3.593 3.354 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.712 1.422 4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.921 2.569 8.619 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.800 0.747 7.235 1.00 0.00 H new ATOM 195 N CYS A 15 4.035 2.382 2.890 1.00 0.00 N ATOM 196 CA CYS A 15 4.748 1.126 2.665 1.00 0.00 C ATOM 197 C CYS A 15 6.257 1.354 2.724 1.00 0.00 C ATOM 198 O CYS A 15 7.007 0.561 3.301 1.00 0.00 O ATOM 199 CB CYS A 15 4.352 0.515 1.319 1.00 0.00 C ATOM 200 SG CYS A 15 2.960 -0.654 1.416 1.00 0.00 S ATOM 0 H CYS A 15 3.378 2.635 2.152 1.00 0.00 H new ATOM 0 HA CYS A 15 4.471 0.427 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.091 1.318 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.216 0.001 0.897 1.00 0.00 H new ATOM 205 N LEU A 16 6.685 2.467 2.157 1.00 0.00 N ATOM 206 CA LEU A 16 8.096 2.836 2.137 1.00 0.00 C ATOM 207 C LEU A 16 8.621 3.076 3.548 1.00 0.00 C ATOM 208 O LEU A 16 9.804 2.864 3.825 1.00 0.00 O ATOM 209 CB LEU A 16 8.301 4.092 1.289 1.00 0.00 C ATOM 210 CG LEU A 16 8.780 3.843 -0.144 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.974 2.731 -0.788 1.00 0.00 C ATOM 212 CD2 LEU A 16 8.677 5.113 -0.974 1.00 0.00 C ATOM 0 H LEU A 16 6.071 3.140 1.698 1.00 0.00 H new ATOM 0 HA LEU A 16 8.654 2.008 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.360 4.641 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.025 4.735 1.790 1.00 0.00 H new ATOM 0 HG LEU A 16 9.826 3.539 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.328 2.568 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.093 1.814 -0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.921 3.011 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.022 4.914 -1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.639 5.446 -1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.295 5.891 -0.527 1.00 0.00 H new ATOM 224 N SER A 17 7.730 3.496 4.439 1.00 0.00 N ATOM 225 CA SER A 17 8.096 3.774 5.819 1.00 0.00 C ATOM 226 C SER A 17 8.372 2.486 6.591 1.00 0.00 C ATOM 227 O SER A 17 9.033 2.509 7.626 1.00 0.00 O ATOM 228 CB SER A 17 6.988 4.566 6.519 1.00 0.00 C ATOM 229 OG SER A 17 6.463 5.580 5.677 1.00 0.00 O ATOM 0 H SER A 17 6.745 3.651 4.227 1.00 0.00 H new ATOM 0 HA SER A 17 9.009 4.369 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.188 3.889 6.817 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.381 5.016 7.431 1.00 0.00 H new ATOM 0 HG SER A 17 6.202 5.189 4.817 1.00 0.00 H new ATOM 235 N ILE A 18 7.880 1.354 6.088 1.00 0.00 N ATOM 236 CA ILE A 18 8.099 0.090 6.775 1.00 0.00 C ATOM 237 C ILE A 18 9.210 -0.709 6.103 1.00 0.00 C ATOM 238 O ILE A 18 9.225 -1.938 6.143 1.00 0.00 O ATOM 239 CB ILE A 18 6.811 -0.767 6.886 1.00 0.00 C ATOM 240 CG1 ILE A 18 5.763 -0.338 5.856 1.00 0.00 C ATOM 241 CG2 ILE A 18 6.238 -0.665 8.293 1.00 0.00 C ATOM 242 CD1 ILE A 18 4.501 -1.173 5.880 1.00 0.00 C ATOM 0 H ILE A 18 7.339 1.289 5.226 1.00 0.00 H new ATOM 0 HA ILE A 18 8.404 0.341 7.791 1.00 0.00 H new ATOM 0 HB ILE A 18 7.077 -1.804 6.679 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.500 0.705 6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.203 -0.392 4.860 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.334 -1.270 8.362 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.973 -1.027 9.012 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.997 0.375 8.513 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.808 -0.807 5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.749 -2.214 5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.035 -1.100 6.863 1.00 0.00 H new ATOM 254 N GLY A 19 10.130 0.004 5.462 1.00 0.00 N ATOM 255 CA GLY A 19 11.263 -0.636 4.813 1.00 0.00 C ATOM 256 C GLY A 19 10.975 -1.110 3.400 1.00 0.00 C ATOM 257 O GLY A 19 11.897 -1.273 2.597 1.00 0.00 O ATOM 0 H GLY A 19 10.112 1.020 5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.098 0.064 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.580 -1.488 5.414 1.00 0.00 H new ATOM 261 N ARG A 20 9.706 -1.317 3.081 1.00 0.00 N ATOM 262 CA ARG A 20 9.322 -1.787 1.756 1.00 0.00 C ATOM 263 C ARG A 20 9.609 -0.716 0.703 1.00 0.00 C ATOM 264 O ARG A 20 9.708 0.468 1.020 1.00 0.00 O ATOM 265 CB ARG A 20 7.845 -2.188 1.732 1.00 0.00 C ATOM 266 CG ARG A 20 7.541 -3.464 2.509 1.00 0.00 C ATOM 267 CD ARG A 20 7.266 -3.181 3.979 1.00 0.00 C ATOM 268 NE ARG A 20 6.556 -4.280 4.630 1.00 0.00 N ATOM 269 CZ ARG A 20 6.832 -4.738 5.850 1.00 0.00 C ATOM 270 NH1 ARG A 20 7.798 -4.181 6.575 1.00 0.00 N ATOM 271 NH2 ARG A 20 6.130 -5.746 6.350 1.00 0.00 N ATOM 0 H ARG A 20 8.925 -1.168 3.720 1.00 0.00 H new ATOM 0 HA ARG A 20 9.917 -2.669 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.250 -1.373 2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.531 -2.321 0.697 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.677 -3.961 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.383 -4.151 2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.209 -3.004 4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.678 -2.268 4.067 1.00 0.00 H new ATOM 0 HE ARG A 20 5.797 -4.727 4.115 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.332 -3.398 6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.004 -4.536 7.509 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.381 -6.168 5.801 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.339 -6.099 7.284 1.00 0.00 H new ATOM 285 N LYS A 21 9.786 -1.136 -0.543 1.00 0.00 N ATOM 286 CA LYS A 21 10.079 -0.197 -1.622 1.00 0.00 C ATOM 287 C LYS A 21 8.871 0.017 -2.525 1.00 0.00 C ATOM 288 O LYS A 21 8.799 0.991 -3.275 1.00 0.00 O ATOM 289 CB LYS A 21 11.284 -0.677 -2.428 1.00 0.00 C ATOM 290 CG LYS A 21 12.585 -0.617 -1.643 1.00 0.00 C ATOM 291 CD LYS A 21 12.997 0.820 -1.361 1.00 0.00 C ATOM 292 CE LYS A 21 13.597 0.977 0.029 1.00 0.00 C ATOM 293 NZ LYS A 21 12.566 0.892 1.101 1.00 0.00 N ATOM 0 H LYS A 21 9.733 -2.113 -0.832 1.00 0.00 H new ATOM 0 HA LYS A 21 10.320 0.766 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.110 -1.702 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.380 -0.067 -3.326 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.469 -1.155 -0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.373 -1.120 -2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.722 1.143 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.129 1.472 -1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.348 0.203 0.188 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.109 1.937 0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.659 1.709 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.618 0.893 0.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.700 0.014 1.642 1.00 0.00 H new ATOM 307 N PHE A 22 7.916 -0.889 -2.442 1.00 0.00 N ATOM 308 CA PHE A 22 6.701 -0.789 -3.235 1.00 0.00 C ATOM 309 C PHE A 22 5.507 -1.126 -2.368 1.00 0.00 C ATOM 310 O PHE A 22 5.649 -1.800 -1.345 1.00 0.00 O ATOM 311 CB PHE A 22 6.721 -1.724 -4.448 1.00 0.00 C ATOM 312 CG PHE A 22 8.072 -1.888 -5.090 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.546 -0.943 -5.987 1.00 0.00 C ATOM 314 CD2 PHE A 22 8.867 -2.987 -4.799 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.785 -1.089 -6.580 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.107 -3.138 -5.389 1.00 0.00 C ATOM 317 CZ PHE A 22 10.567 -2.188 -6.280 1.00 0.00 C ATOM 0 H PHE A 22 7.956 -1.706 -1.832 1.00 0.00 H new ATOM 0 HA PHE A 22 6.633 0.234 -3.605 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.358 -2.705 -4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.022 -1.345 -5.194 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.939 -0.082 -6.225 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.512 -3.733 -4.103 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.142 -0.345 -7.277 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.716 -3.998 -5.154 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.537 -2.304 -6.742 1.00 0.00 H new ATOM 327 N GLY A 23 4.344 -0.669 -2.784 1.00 0.00 N ATOM 328 CA GLY A 23 3.131 -0.926 -2.036 1.00 0.00 C ATOM 329 C GLY A 23 1.940 -0.189 -2.603 1.00 0.00 C ATOM 330 O GLY A 23 2.081 0.927 -3.114 1.00 0.00 O ATOM 0 H GLY A 23 4.213 -0.119 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.927 -1.997 -2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.278 -0.630 -0.997 1.00 0.00 H new ATOM 334 N PHE A 24 0.777 -0.824 -2.529 1.00 0.00 N ATOM 335 CA PHE A 24 -0.470 -0.250 -3.020 1.00 0.00 C ATOM 336 C PHE A 24 -1.643 -0.987 -2.389 1.00 0.00 C ATOM 337 O PHE A 24 -1.471 -2.074 -1.849 1.00 0.00 O ATOM 338 CB PHE A 24 -0.553 -0.324 -4.551 1.00 0.00 C ATOM 339 CG PHE A 24 -0.455 -1.720 -5.113 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.780 -2.310 -5.333 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.601 -2.437 -5.425 1.00 0.00 C ATOM 342 CE1 PHE A 24 0.871 -3.588 -5.853 1.00 0.00 C ATOM 343 CE2 PHE A 24 -1.515 -3.714 -5.945 1.00 0.00 C ATOM 344 CZ PHE A 24 -0.278 -4.291 -6.158 1.00 0.00 C ATOM 0 H PHE A 24 0.671 -1.755 -2.125 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.505 0.803 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.495 0.119 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.247 0.283 -4.976 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.682 -1.765 -5.095 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.571 -1.992 -5.260 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.839 -4.036 -6.020 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.415 -4.261 -6.185 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.210 -5.290 -6.562 1.00 0.00 H new ATOM 354 N CYS A 25 -2.828 -0.404 -2.453 1.00 0.00 N ATOM 355 CA CYS A 25 -4.005 -1.022 -1.865 1.00 0.00 C ATOM 356 C CYS A 25 -4.499 -2.183 -2.716 1.00 0.00 C ATOM 357 O CYS A 25 -4.992 -1.995 -3.826 1.00 0.00 O ATOM 358 CB CYS A 25 -5.115 0.012 -1.656 1.00 0.00 C ATOM 359 SG CYS A 25 -5.550 0.986 -3.134 1.00 0.00 S ATOM 0 H CYS A 25 -3.001 0.494 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.722 -1.420 -0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.009 -0.503 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.808 0.697 -0.865 1.00 0.00 H new ATOM 364 N ALA A 26 -4.356 -3.385 -2.179 1.00 0.00 N ATOM 365 CA ALA A 26 -4.773 -4.589 -2.873 1.00 0.00 C ATOM 366 C ALA A 26 -5.677 -5.436 -1.985 1.00 0.00 C ATOM 367 O ALA A 26 -5.916 -5.097 -0.826 1.00 0.00 O ATOM 368 CB ALA A 26 -3.555 -5.389 -3.311 1.00 0.00 C ATOM 0 H ALA A 26 -3.951 -3.551 -1.258 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.340 -4.301 -3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.879 -6.290 -3.831 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.944 -4.784 -3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.968 -5.666 -2.436 1.00 0.00 H new ATOM 374 N GLY A 27 -6.177 -6.531 -2.536 1.00 0.00 N ATOM 375 CA GLY A 27 -7.046 -7.411 -1.784 1.00 0.00 C ATOM 376 C GLY A 27 -8.456 -7.440 -2.342 1.00 0.00 C ATOM 377 O GLY A 27 -9.043 -6.389 -2.591 1.00 0.00 O ATOM 0 H GLY A 27 -5.995 -6.827 -3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.633 -8.420 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.076 -7.087 -0.744 1.00 0.00 H new ATOM 381 N PRO A 28 -9.020 -8.641 -2.561 1.00 0.00 N ATOM 382 CA PRO A 28 -10.379 -8.797 -3.097 1.00 0.00 C ATOM 383 C PRO A 28 -11.428 -8.248 -2.139 1.00 0.00 C ATOM 384 O PRO A 28 -12.435 -7.678 -2.554 1.00 0.00 O ATOM 385 CB PRO A 28 -10.541 -10.317 -3.253 1.00 0.00 C ATOM 386 CG PRO A 28 -9.156 -10.868 -3.199 1.00 0.00 C ATOM 387 CD PRO A 28 -8.379 -9.940 -2.312 1.00 0.00 C ATOM 0 HA PRO A 28 -10.516 -8.251 -4.030 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -11.160 -10.730 -2.457 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.027 -10.566 -4.196 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.154 -11.882 -2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.716 -10.916 -4.195 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.447 -10.231 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.320 -9.925 -2.570 1.00 0.00 H new ATOM 395 N LEU A 29 -11.176 -8.422 -0.851 1.00 0.00 N ATOM 396 CA LEU A 29 -12.081 -7.945 0.176 1.00 0.00 C ATOM 397 C LEU A 29 -11.368 -6.923 1.042 1.00 0.00 C ATOM 398 O LEU A 29 -10.381 -7.249 1.699 1.00 0.00 O ATOM 399 CB LEU A 29 -12.582 -9.109 1.035 1.00 0.00 C ATOM 400 CG LEU A 29 -13.397 -10.167 0.285 1.00 0.00 C ATOM 401 CD1 LEU A 29 -13.706 -11.346 1.193 1.00 0.00 C ATOM 402 CD2 LEU A 29 -14.685 -9.563 -0.258 1.00 0.00 C ATOM 0 H LEU A 29 -10.345 -8.894 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 29 -12.943 -7.478 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.723 -9.595 1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -13.194 -8.707 1.843 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.802 -10.525 -0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.286 -12.087 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -12.774 -11.796 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.280 -11.002 2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -15.251 -10.329 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -15.282 -9.177 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.445 -8.750 -0.943 1.00 0.00 H new ATOM 414 N ARG A 30 -11.865 -5.687 1.017 1.00 0.00 N ATOM 415 CA ARG A 30 -11.279 -4.595 1.793 1.00 0.00 C ATOM 416 C ARG A 30 -9.868 -4.286 1.302 1.00 0.00 C ATOM 417 O ARG A 30 -8.892 -4.509 2.017 1.00 0.00 O ATOM 418 CB ARG A 30 -11.260 -4.932 3.288 1.00 0.00 C ATOM 419 CG ARG A 30 -12.561 -4.613 4.006 1.00 0.00 C ATOM 420 CD ARG A 30 -12.803 -3.112 4.076 1.00 0.00 C ATOM 421 NE ARG A 30 -11.651 -2.396 4.630 1.00 0.00 N ATOM 422 CZ ARG A 30 -11.641 -1.089 4.903 1.00 0.00 C ATOM 423 NH1 ARG A 30 -12.723 -0.348 4.680 1.00 0.00 N ATOM 424 NH2 ARG A 30 -10.544 -0.525 5.399 1.00 0.00 N ATOM 0 H ARG A 30 -12.678 -5.416 0.464 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.900 -3.711 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.040 -5.993 3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.449 -4.382 3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.391 -5.093 3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.533 -5.026 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.020 -2.733 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.682 -2.915 4.690 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.803 -2.930 4.819 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.566 -0.778 4.299 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.710 0.650 4.890 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.713 -1.091 5.570 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.534 0.473 5.608 1.00 0.00 H new ATOM 438 N ALA A 31 -9.782 -3.770 0.078 1.00 0.00 N ATOM 439 CA ALA A 31 -8.506 -3.423 -0.545 1.00 0.00 C ATOM 440 C ALA A 31 -7.696 -2.449 0.311 1.00 0.00 C ATOM 441 O ALA A 31 -7.885 -1.230 0.247 1.00 0.00 O ATOM 442 CB ALA A 31 -8.744 -2.840 -1.930 1.00 0.00 C ATOM 0 H ALA A 31 -10.594 -3.581 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.922 -4.339 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -7.788 -2.584 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.258 -3.574 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.357 -1.943 -1.847 1.00 0.00 H new ATOM 448 N THR A 32 -6.789 -3.001 1.096 1.00 0.00 N ATOM 449 CA THR A 32 -5.934 -2.218 1.969 1.00 0.00 C ATOM 450 C THR A 32 -4.515 -2.216 1.409 1.00 0.00 C ATOM 451 O THR A 32 -4.159 -3.089 0.620 1.00 0.00 O ATOM 452 CB THR A 32 -5.960 -2.788 3.403 1.00 0.00 C ATOM 453 OG1 THR A 32 -7.313 -3.087 3.772 1.00 0.00 O ATOM 454 CG2 THR A 32 -5.371 -1.804 4.405 1.00 0.00 C ATOM 0 H THR A 32 -6.624 -4.006 1.146 1.00 0.00 H new ATOM 0 HA THR A 32 -6.300 -1.192 2.014 1.00 0.00 H new ATOM 0 HB THR A 32 -5.354 -3.694 3.419 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.694 -3.723 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.405 -2.238 5.404 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.336 -1.589 4.138 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.949 -0.880 4.391 1.00 0.00 H new ATOM 462 N CYS A 33 -3.711 -1.233 1.788 1.00 0.00 N ATOM 463 CA CYS A 33 -2.349 -1.141 1.277 1.00 0.00 C ATOM 464 C CYS A 33 -1.525 -2.365 1.621 1.00 0.00 C ATOM 465 O CYS A 33 -1.341 -2.717 2.785 1.00 0.00 O ATOM 466 CB CYS A 33 -1.643 0.106 1.789 1.00 0.00 C ATOM 467 SG CYS A 33 -2.410 1.668 1.257 1.00 0.00 S ATOM 0 H CYS A 33 -3.973 -0.494 2.441 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.436 -1.080 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.622 0.077 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.607 0.089 1.450 1.00 0.00 H new ATOM 472 N THR A 34 -1.047 -2.995 0.577 1.00 0.00 N ATOM 473 CA THR A 34 -0.212 -4.169 0.669 1.00 0.00 C ATOM 474 C THR A 34 1.117 -3.857 0.001 1.00 0.00 C ATOM 475 O THR A 34 1.153 -3.435 -1.159 1.00 0.00 O ATOM 476 CB THR A 34 -0.863 -5.379 -0.026 1.00 0.00 C ATOM 477 OG1 THR A 34 -2.288 -5.319 0.125 1.00 0.00 O ATOM 478 CG2 THR A 34 -0.341 -6.684 0.558 1.00 0.00 C ATOM 0 H THR A 34 -1.231 -2.700 -0.382 1.00 0.00 H new ATOM 0 HA THR A 34 -0.073 -4.425 1.719 1.00 0.00 H new ATOM 0 HB THR A 34 -0.606 -5.346 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.697 -6.090 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.815 -7.525 0.051 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.739 -6.739 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.572 -6.725 1.622 1.00 0.00 H new ATOM 486 N CYS A 35 2.196 -4.024 0.732 1.00 0.00 N ATOM 487 CA CYS A 35 3.506 -3.733 0.194 1.00 0.00 C ATOM 488 C CYS A 35 4.064 -4.928 -0.573 1.00 0.00 C ATOM 489 O CYS A 35 3.552 -6.042 -0.454 1.00 0.00 O ATOM 490 CB CYS A 35 4.445 -3.318 1.319 1.00 0.00 C ATOM 491 SG CYS A 35 3.695 -2.181 2.535 1.00 0.00 S ATOM 0 H CYS A 35 2.193 -4.358 1.696 1.00 0.00 H new ATOM 0 HA CYS A 35 3.418 -2.907 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.790 -4.212 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.325 -2.841 0.886 1.00 0.00 H new ATOM 496 N GLY A 36 5.106 -4.683 -1.366 1.00 0.00 N ATOM 497 CA GLY A 36 5.722 -5.737 -2.163 1.00 0.00 C ATOM 498 C GLY A 36 6.124 -6.951 -1.343 1.00 0.00 C ATOM 499 O GLY A 36 5.861 -8.086 -1.733 1.00 0.00 O ATOM 0 H GLY A 36 5.539 -3.766 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.026 -6.048 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.604 -5.337 -2.664 1.00 0.00 H new ATOM 503 N LYS A 37 6.757 -6.711 -0.206 1.00 0.00 N ATOM 504 CA LYS A 37 7.188 -7.795 0.666 1.00 0.00 C ATOM 505 C LYS A 37 6.307 -7.848 1.905 1.00 0.00 C ATOM 506 O LYS A 37 6.801 -8.005 3.022 1.00 0.00 O ATOM 507 CB LYS A 37 8.657 -7.613 1.064 1.00 0.00 C ATOM 508 CG LYS A 37 9.638 -7.945 -0.050 1.00 0.00 C ATOM 509 CD LYS A 37 11.068 -7.978 0.464 1.00 0.00 C ATOM 510 CE LYS A 37 12.037 -8.446 -0.611 1.00 0.00 C ATOM 511 NZ LYS A 37 13.425 -8.577 -0.089 1.00 0.00 N ATOM 0 H LYS A 37 6.984 -5.777 0.136 1.00 0.00 H new ATOM 0 HA LYS A 37 7.093 -8.737 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.814 -6.581 1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.872 -8.245 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.384 -8.911 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.552 -7.205 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.356 -6.984 0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.131 -8.642 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.705 -9.407 -1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.027 -7.740 -1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.054 -8.898 -0.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.752 -7.655 0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.440 -9.270 0.686 1.00 0.00 H new ATOM 525 N GLN A 38 5.000 -7.707 1.682 1.00 0.00 N ATOM 526 CA GLN A 38 4.009 -7.723 2.753 1.00 0.00 C ATOM 527 C GLN A 38 4.306 -6.610 3.753 1.00 0.00 C ATOM 528 O GLN A 38 4.646 -5.495 3.305 1.00 0.00 O ATOM 529 CB GLN A 38 3.976 -9.092 3.448 1.00 0.00 C ATOM 530 CG GLN A 38 2.648 -9.405 4.121 1.00 0.00 C ATOM 531 CD GLN A 38 2.548 -10.847 4.581 1.00 0.00 C ATOM 532 OE1 GLN A 38 2.895 -11.182 5.711 1.00 0.00 O ATOM 533 NE2 GLN A 38 2.072 -11.715 3.701 1.00 0.00 N ATOM 534 OXT GLN A 38 4.213 -6.849 4.972 1.00 0.00 O ATOM 0 H GLN A 38 4.601 -7.579 0.752 1.00 0.00 H new ATOM 0 HA GLN A 38 3.024 -7.549 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.193 -9.868 2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.769 -9.130 4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.516 -8.745 4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.835 -9.193 3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.794 -11.399 2.772 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.983 -12.700 3.952 1.00 0.00 H new TER 543 GLN A 38