USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 20 GLN :FLIP amide:sc= 0.27 F(o=0.012,f=0.54) USER MOD Set 1.2: A 38 GLN :FLIP amide:sc= 0.267 F(o=-0.12,f=0.54) USER MOD Set 2.1: A 27 THR OG1 : rot 130:sc= 1.06 USER MOD Set 2.2: A 30 TYR OH : rot 120:sc= 1.06 USER MOD Set 3.1: A 1 GLN :FLIP amide:sc=-0.00442 F(o=-2.5,f=-0.93) USER MOD Set 3.2: A 6 GLN : amide:sc= -0.924 K(o=-0.93,f=-6.6!) USER MOD Single : A 1 GLN N :NH3+ -105:sc= 0.0214 (180deg=-0.00486) USER MOD Single : A 2 ASN : amide:sc= -3.51! C(o=-3.5!,f=-4.5!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 160:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 60:sc= 0.396 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.497 -1.115 10.320 1.00 0.00 N ATOM 2 CA GLN A 1 -4.145 -0.653 9.063 1.00 0.00 C ATOM 3 C GLN A 1 -4.428 0.844 9.115 1.00 0.00 C ATOM 4 O GLN A 1 -4.743 1.386 10.178 1.00 0.00 O ATOM 5 CB GLN A 1 -5.450 -1.419 8.823 1.00 0.00 C ATOM 6 CG GLN A 1 -5.245 -2.851 8.354 1.00 0.00 C ATOM 7 CD GLN A 1 -6.551 -3.606 8.199 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.137 -3.534 7.011 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -7.026 -4.246 9.137 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -2.486 -1.285 10.147 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.605 -0.386 11.054 1.00 0.00 H new ATOM 0 H3 GLN A 1 -3.947 -1.997 10.639 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.459 -0.849 8.239 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.030 -1.429 9.746 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.042 -0.885 8.080 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.718 -2.845 7.400 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.609 -3.375 9.067 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.540 -4.273 10.034 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.905 -4.749 9.018 1.00 0.00 H new ATOM 20 N ASN A 2 -4.310 1.499 7.955 1.00 0.00 N ATOM 21 CA ASN A 2 -4.549 2.942 7.838 1.00 0.00 C ATOM 22 C ASN A 2 -5.321 3.285 6.570 1.00 0.00 C ATOM 23 O ASN A 2 -5.982 4.324 6.507 1.00 0.00 O ATOM 24 CB ASN A 2 -3.223 3.723 7.845 1.00 0.00 C ATOM 25 CG ASN A 2 -2.965 4.408 9.173 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.417 3.810 10.099 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.361 5.671 9.273 1.00 0.00 N ATOM 0 H ASN A 2 -4.049 1.049 7.078 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.147 3.232 8.702 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.401 3.041 7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.239 4.469 7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.215 6.184 10.142 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.811 6.129 8.480 1.00 0.00 H new ATOM 34 N CYS A 3 -5.236 2.403 5.558 1.00 0.00 N ATOM 35 CA CYS A 3 -5.890 2.626 4.261 1.00 0.00 C ATOM 36 C CYS A 3 -5.823 1.367 3.379 1.00 0.00 C ATOM 37 O CYS A 3 -5.213 0.362 3.758 1.00 0.00 O ATOM 38 CB CYS A 3 -5.204 3.828 3.574 1.00 0.00 C ATOM 39 SG CYS A 3 -5.272 3.872 1.750 1.00 0.00 S ATOM 0 H CYS A 3 -4.718 1.526 5.617 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.947 2.844 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.658 4.743 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.157 3.842 3.877 1.00 0.00 H new ATOM 44 N GLY A 4 -6.462 1.447 2.200 1.00 0.00 N ATOM 45 CA GLY A 4 -6.475 0.345 1.253 1.00 0.00 C ATOM 46 C GLY A 4 -7.883 -0.112 0.917 1.00 0.00 C ATOM 47 O GLY A 4 -8.856 0.577 1.241 1.00 0.00 O ATOM 0 H GLY A 4 -6.975 2.272 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.967 0.650 0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.913 -0.492 1.666 1.00 0.00 H new ATOM 51 N ARG A 5 -7.990 -1.276 0.263 1.00 0.00 N ATOM 52 CA ARG A 5 -9.287 -1.837 -0.124 1.00 0.00 C ATOM 53 C ARG A 5 -9.925 -2.607 1.047 1.00 0.00 C ATOM 54 O ARG A 5 -10.173 -3.817 0.979 1.00 0.00 O ATOM 55 CB ARG A 5 -9.136 -2.726 -1.367 1.00 0.00 C ATOM 56 CG ARG A 5 -10.428 -2.873 -2.153 1.00 0.00 C ATOM 57 CD ARG A 5 -10.227 -3.693 -3.418 1.00 0.00 C ATOM 58 NE ARG A 5 -11.471 -3.840 -4.181 1.00 0.00 N ATOM 59 CZ ARG A 5 -11.573 -4.464 -5.364 1.00 0.00 C ATOM 60 NH1 ARG A 5 -10.508 -5.013 -5.947 1.00 0.00 N ATOM 61 NH2 ARG A 5 -12.752 -4.538 -5.965 1.00 0.00 N ATOM 0 H ARG A 5 -7.190 -1.848 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.958 -1.016 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.368 -2.306 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.789 -3.713 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.183 -3.349 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.808 -1.886 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.472 -3.216 -4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.845 -4.679 -3.154 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.320 -3.439 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.596 -4.963 -5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.605 -5.483 -6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.574 -4.122 -5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.837 -5.011 -6.865 1.00 0.00 H new ATOM 75 N GLN A 6 -10.180 -1.856 2.119 1.00 0.00 N ATOM 76 CA GLN A 6 -10.788 -2.370 3.358 1.00 0.00 C ATOM 77 C GLN A 6 -11.426 -1.227 4.141 1.00 0.00 C ATOM 78 O GLN A 6 -12.477 -1.396 4.767 1.00 0.00 O ATOM 79 CB GLN A 6 -9.752 -3.083 4.241 1.00 0.00 C ATOM 80 CG GLN A 6 -9.511 -4.533 3.852 1.00 0.00 C ATOM 81 CD GLN A 6 -8.419 -5.186 4.677 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.244 -5.149 4.313 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.804 -5.791 5.796 1.00 0.00 N ATOM 0 H GLN A 6 -9.969 -0.859 2.157 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.552 -3.095 3.076 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.808 -2.540 4.188 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.084 -3.045 5.278 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.437 -5.096 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.242 -4.582 2.797 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.789 -5.797 6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.114 -6.249 6.391 1.00 0.00 H new ATOM 92 N ALA A 7 -10.768 -0.068 4.092 1.00 0.00 N ATOM 93 CA ALA A 7 -11.230 1.142 4.772 1.00 0.00 C ATOM 94 C ALA A 7 -11.963 2.073 3.802 1.00 0.00 C ATOM 95 O ALA A 7 -12.622 3.029 4.226 1.00 0.00 O ATOM 96 CB ALA A 7 -10.047 1.868 5.400 1.00 0.00 C ATOM 0 H ALA A 7 -9.896 0.058 3.577 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.930 0.848 5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.399 2.768 5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.560 1.213 6.123 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.334 2.143 4.622 1.00 0.00 H new ATOM 102 N GLY A 8 -11.844 1.774 2.502 1.00 0.00 N ATOM 103 CA GLY A 8 -12.475 2.582 1.468 1.00 0.00 C ATOM 104 C GLY A 8 -11.506 3.569 0.840 1.00 0.00 C ATOM 105 O GLY A 8 -11.909 4.658 0.423 1.00 0.00 O ATOM 0 H GLY A 8 -11.315 0.977 2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.878 1.929 0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.317 3.125 1.897 1.00 0.00 H new ATOM 109 N ASN A 9 -10.214 3.171 0.771 1.00 0.00 N ATOM 110 CA ASN A 9 -9.122 3.996 0.206 1.00 0.00 C ATOM 111 C ASN A 9 -9.072 5.403 0.835 1.00 0.00 C ATOM 112 O ASN A 9 -9.611 6.371 0.283 1.00 0.00 O ATOM 113 CB ASN A 9 -9.220 4.086 -1.331 1.00 0.00 C ATOM 114 CG ASN A 9 -8.938 2.759 -2.011 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.846 1.961 -2.244 1.00 0.00 O ATOM 116 ND2 ASN A 9 -7.672 2.517 -2.334 1.00 0.00 N ATOM 0 H ASN A 9 -9.899 2.262 1.109 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.188 3.493 0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.217 4.428 -1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.514 4.833 -1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.421 1.642 -2.794 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.951 3.207 -2.122 1.00 0.00 H new ATOM 123 N ARG A 10 -8.440 5.487 2.011 1.00 0.00 N ATOM 124 CA ARG A 10 -8.302 6.755 2.739 1.00 0.00 C ATOM 125 C ARG A 10 -6.957 7.435 2.449 1.00 0.00 C ATOM 126 O ARG A 10 -6.762 8.604 2.795 1.00 0.00 O ATOM 127 CB ARG A 10 -8.449 6.521 4.246 1.00 0.00 C ATOM 128 CG ARG A 10 -9.882 6.261 4.693 1.00 0.00 C ATOM 129 CD ARG A 10 -9.981 6.075 6.201 1.00 0.00 C ATOM 130 NE ARG A 10 -9.455 4.775 6.638 1.00 0.00 N ATOM 131 CZ ARG A 10 -9.487 4.325 7.902 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.018 5.055 8.881 1.00 0.00 N ATOM 133 NH2 ARG A 10 -8.981 3.132 8.183 1.00 0.00 N ATOM 0 H ARG A 10 -8.014 4.688 2.481 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.096 7.417 2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.829 5.672 4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.065 7.391 4.778 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.515 7.095 4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.263 5.371 4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.432 6.873 6.700 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.023 6.165 6.508 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.036 4.171 5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.410 5.974 8.677 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.033 4.695 9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.572 2.564 7.441 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.001 2.782 9.141 1.00 0.00 H new ATOM 147 N ALA A 11 -6.035 6.689 1.801 1.00 0.00 N ATOM 148 CA ALA A 11 -4.676 7.166 1.443 1.00 0.00 C ATOM 149 C ALA A 11 -3.834 7.487 2.682 1.00 0.00 C ATOM 150 O ALA A 11 -4.308 8.160 3.602 1.00 0.00 O ATOM 151 CB ALA A 11 -4.728 8.372 0.505 1.00 0.00 C ATOM 0 H ALA A 11 -6.213 5.728 1.508 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.191 6.345 0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.714 8.691 0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.247 8.097 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.260 9.189 0.992 1.00 0.00 H new ATOM 157 N CYS A 12 -2.586 7.004 2.692 1.00 0.00 N ATOM 158 CA CYS A 12 -1.682 7.230 3.821 1.00 0.00 C ATOM 159 C CYS A 12 -0.606 8.256 3.477 1.00 0.00 C ATOM 160 O CYS A 12 0.170 8.062 2.537 1.00 0.00 O ATOM 161 CB CYS A 12 -1.040 5.914 4.254 1.00 0.00 C ATOM 162 SG CYS A 12 -2.231 4.667 4.834 1.00 0.00 S ATOM 0 H CYS A 12 -2.182 6.456 1.932 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.271 7.629 4.647 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.478 5.503 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.323 6.116 5.050 1.00 0.00 H new ATOM 167 N ALA A 13 -0.575 9.351 4.252 1.00 0.00 N ATOM 168 CA ALA A 13 0.397 10.434 4.053 1.00 0.00 C ATOM 169 C ALA A 13 0.927 10.980 5.391 1.00 0.00 C ATOM 170 O ALA A 13 1.462 12.096 5.450 1.00 0.00 O ATOM 171 CB ALA A 13 -0.234 11.554 3.228 1.00 0.00 C ATOM 0 H ALA A 13 -1.218 9.509 5.028 1.00 0.00 H new ATOM 0 HA ALA A 13 1.249 10.025 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.493 12.354 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.540 11.163 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.106 11.946 3.753 1.00 0.00 H new ATOM 177 N ASN A 14 0.801 10.177 6.459 1.00 0.00 N ATOM 178 CA ASN A 14 1.254 10.580 7.794 1.00 0.00 C ATOM 179 C ASN A 14 2.692 10.129 8.065 1.00 0.00 C ATOM 180 O ASN A 14 3.604 10.957 8.136 1.00 0.00 O ATOM 181 CB ASN A 14 0.298 10.044 8.872 1.00 0.00 C ATOM 182 CG ASN A 14 -1.055 10.730 8.848 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.263 11.743 9.515 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.984 10.180 8.073 1.00 0.00 N ATOM 0 H ASN A 14 0.389 9.245 6.421 1.00 0.00 H new ATOM 0 HA ASN A 14 1.244 11.669 7.832 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.160 8.972 8.729 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.752 10.179 9.854 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.912 10.598 8.015 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.769 9.340 7.537 1.00 0.00 H new ATOM 191 N GLN A 15 2.880 8.815 8.214 1.00 0.00 N ATOM 192 CA GLN A 15 4.201 8.225 8.484 1.00 0.00 C ATOM 193 C GLN A 15 4.370 6.873 7.792 1.00 0.00 C ATOM 194 O GLN A 15 5.479 6.508 7.392 1.00 0.00 O ATOM 195 CB GLN A 15 4.427 8.054 9.994 1.00 0.00 C ATOM 196 CG GLN A 15 4.694 9.359 10.731 1.00 0.00 C ATOM 197 CD GLN A 15 4.910 9.155 12.217 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.036 8.954 12.671 1.00 0.00 O ATOM 199 NE2 GLN A 15 3.827 9.207 12.985 1.00 0.00 N ATOM 0 H GLN A 15 2.127 8.130 8.152 1.00 0.00 H new ATOM 0 HA GLN A 15 4.943 8.915 8.082 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.551 7.575 10.430 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.270 7.381 10.151 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.573 9.841 10.303 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.854 10.036 10.579 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.912 9.376 12.566 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.910 9.078 13.993 1.00 0.00 H new ATOM 208 N LEU A 16 3.261 6.146 7.657 1.00 0.00 N ATOM 209 CA LEU A 16 3.259 4.824 7.025 1.00 0.00 C ATOM 210 C LEU A 16 2.790 4.921 5.565 1.00 0.00 C ATOM 211 O LEU A 16 2.704 6.026 5.021 1.00 0.00 O ATOM 212 CB LEU A 16 2.409 3.809 7.842 1.00 0.00 C ATOM 213 CG LEU A 16 1.016 4.267 8.317 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.153 3.060 8.638 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.105 5.162 9.553 1.00 0.00 C ATOM 0 H LEU A 16 2.343 6.453 7.980 1.00 0.00 H new ATOM 0 HA LEU A 16 4.282 4.448 7.017 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.280 2.913 7.235 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.985 3.518 8.720 1.00 0.00 H new ATOM 0 HG LEU A 16 0.568 4.843 7.507 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.829 3.394 8.973 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.042 2.444 7.745 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.625 2.474 9.427 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.103 5.464 9.857 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.581 4.613 10.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.695 6.048 9.319 1.00 0.00 H new ATOM 227 N CYS A 17 2.490 3.770 4.928 1.00 0.00 N ATOM 228 CA CYS A 17 2.086 3.769 3.517 1.00 0.00 C ATOM 229 C CYS A 17 0.990 2.777 3.185 1.00 0.00 C ATOM 230 O CYS A 17 0.982 1.639 3.660 1.00 0.00 O ATOM 231 CB CYS A 17 3.286 3.487 2.608 1.00 0.00 C ATOM 232 SG CYS A 17 4.915 3.883 3.330 1.00 0.00 S ATOM 0 H CYS A 17 2.520 2.848 5.363 1.00 0.00 H new ATOM 0 HA CYS A 17 1.686 4.768 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.274 2.432 2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.166 4.057 1.687 1.00 0.00 H new ATOM 237 N CYS A 18 0.078 3.251 2.335 1.00 0.00 N ATOM 238 CA CYS A 18 -1.062 2.476 1.857 1.00 0.00 C ATOM 239 C CYS A 18 -0.827 1.886 0.470 1.00 0.00 C ATOM 240 O CYS A 18 -0.094 2.448 -0.347 1.00 0.00 O ATOM 241 CB CYS A 18 -2.283 3.383 1.799 1.00 0.00 C ATOM 242 SG CYS A 18 -3.807 2.580 1.200 1.00 0.00 S ATOM 0 H CYS A 18 0.113 4.197 1.956 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.211 1.648 2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.468 3.783 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.058 4.231 1.152 1.00 0.00 H new ATOM 247 N SER A 19 -1.470 0.738 0.234 1.00 0.00 N ATOM 248 CA SER A 19 -1.422 0.047 -1.055 1.00 0.00 C ATOM 249 C SER A 19 -2.822 -0.425 -1.456 1.00 0.00 C ATOM 250 O SER A 19 -3.706 -0.554 -0.602 1.00 0.00 O ATOM 251 CB SER A 19 -0.458 -1.148 -1.012 1.00 0.00 C ATOM 252 OG SER A 19 -0.719 -1.977 0.108 1.00 0.00 O ATOM 0 H SER A 19 -2.039 0.262 0.934 1.00 0.00 H new ATOM 0 HA SER A 19 -1.054 0.753 -1.799 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.555 -1.730 -1.929 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.570 -0.788 -0.970 1.00 0.00 H new ATOM 0 HG SER A 19 -0.337 -2.866 -0.047 1.00 0.00 H new ATOM 258 N GLN A 20 -3.019 -0.687 -2.761 1.00 0.00 N ATOM 259 CA GLN A 20 -4.314 -1.151 -3.286 1.00 0.00 C ATOM 260 C GLN A 20 -4.560 -2.622 -2.912 1.00 0.00 C ATOM 261 O GLN A 20 -4.382 -3.537 -3.727 1.00 0.00 O ATOM 262 CB GLN A 20 -4.383 -0.950 -4.809 1.00 0.00 C ATOM 263 CG GLN A 20 -4.539 0.503 -5.233 1.00 0.00 C ATOM 264 CD GLN A 20 -4.616 0.666 -6.738 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.828 0.617 -7.277 1.00 0.00 O flip ATOM 266 NE2 GLN A 20 -3.597 0.833 -7.408 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.295 -0.585 -3.472 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.103 -0.554 -2.829 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.477 -1.355 -5.260 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.220 -1.525 -5.204 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.441 0.915 -4.780 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.698 1.081 -4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.686 0.864 -6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.664 0.940 -8.420 1.00 0.00 H new ATOM 275 N TYR A 21 -4.950 -2.825 -1.645 1.00 0.00 N ATOM 276 CA TYR A 21 -5.215 -4.159 -1.086 1.00 0.00 C ATOM 277 C TYR A 21 -6.117 -4.045 0.144 1.00 0.00 C ATOM 278 O TYR A 21 -7.148 -4.718 0.245 1.00 0.00 O ATOM 279 CB TYR A 21 -3.873 -4.851 -0.713 1.00 0.00 C ATOM 280 CG TYR A 21 -3.998 -6.169 0.041 1.00 0.00 C ATOM 281 CD1 TYR A 21 -4.068 -6.197 1.432 1.00 0.00 C ATOM 282 CD2 TYR A 21 -4.036 -7.374 -0.640 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.176 -7.393 2.116 1.00 0.00 C ATOM 284 CE2 TYR A 21 -4.144 -8.576 0.037 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.213 -8.579 1.414 1.00 0.00 C ATOM 286 OH TYR A 21 -4.320 -9.772 2.090 1.00 0.00 O ATOM 0 H TYR A 21 -5.091 -2.067 -0.977 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.726 -4.764 -1.835 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.310 -5.029 -1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.285 -4.161 -0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.037 -5.270 1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.980 -7.376 -1.719 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.231 -7.399 3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.174 -9.507 -0.510 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.334 -10.512 1.448 1.00 0.00 H new ATOM 296 N GLY A 22 -5.697 -3.181 1.058 1.00 0.00 N ATOM 297 CA GLY A 22 -6.394 -2.970 2.314 1.00 0.00 C ATOM 298 C GLY A 22 -5.419 -2.893 3.470 1.00 0.00 C ATOM 299 O GLY A 22 -5.829 -2.902 4.635 1.00 0.00 O ATOM 0 H GLY A 22 -4.861 -2.607 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.975 -2.049 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.100 -3.783 2.483 1.00 0.00 H new ATOM 303 N PHE A 23 -4.119 -2.814 3.138 1.00 0.00 N ATOM 304 CA PHE A 23 -3.069 -2.753 4.142 1.00 0.00 C ATOM 305 C PHE A 23 -2.200 -1.502 4.002 1.00 0.00 C ATOM 306 O PHE A 23 -1.705 -1.186 2.910 1.00 0.00 O ATOM 307 CB PHE A 23 -2.163 -3.996 4.067 1.00 0.00 C ATOM 308 CG PHE A 23 -1.606 -4.464 5.399 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.098 -3.565 6.337 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.595 -5.814 5.709 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.600 -4.008 7.547 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.094 -6.261 6.919 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.598 -5.357 7.838 1.00 0.00 C ATOM 0 H PHE A 23 -3.780 -2.791 2.176 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.574 -2.717 5.107 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.729 -4.813 3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.330 -3.780 3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.094 -2.508 6.114 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.983 -6.527 4.997 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.213 -3.300 8.264 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.091 -7.317 7.145 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.209 -5.706 8.783 1.00 0.00 H new ATOM 323 N CYS A 24 -2.059 -0.785 5.119 1.00 0.00 N ATOM 324 CA CYS A 24 -1.203 0.389 5.204 1.00 0.00 C ATOM 325 C CYS A 24 -0.277 0.241 6.415 1.00 0.00 C ATOM 326 O CYS A 24 -0.741 -0.059 7.518 1.00 0.00 O ATOM 327 CB CYS A 24 -2.038 1.667 5.308 1.00 0.00 C ATOM 328 SG CYS A 24 -1.052 3.181 5.552 1.00 0.00 S ATOM 0 H CYS A 24 -2.539 -1.007 5.991 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.603 0.466 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.632 1.775 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.738 1.565 6.137 1.00 0.00 H new ATOM 333 N GLY A 25 1.027 0.454 6.196 1.00 0.00 N ATOM 334 CA GLY A 25 2.008 0.311 7.263 1.00 0.00 C ATOM 335 C GLY A 25 3.406 0.707 6.828 1.00 0.00 C ATOM 336 O GLY A 25 3.572 1.638 6.039 1.00 0.00 O ATOM 0 H GLY A 25 1.419 0.724 5.294 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.708 0.926 8.112 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.018 -0.724 7.606 1.00 0.00 H new ATOM 340 N SER A 26 4.411 -0.012 7.335 1.00 0.00 N ATOM 341 CA SER A 26 5.813 0.276 7.014 1.00 0.00 C ATOM 342 C SER A 26 6.548 -0.936 6.447 1.00 0.00 C ATOM 343 O SER A 26 7.600 -0.787 5.818 1.00 0.00 O ATOM 344 CB SER A 26 6.539 0.755 8.263 1.00 0.00 C ATOM 345 OG SER A 26 6.041 2.007 8.701 1.00 0.00 O ATOM 0 H SER A 26 4.280 -0.799 7.970 1.00 0.00 H new ATOM 0 HA SER A 26 5.810 1.051 6.248 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.425 0.018 9.058 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.606 0.838 8.056 1.00 0.00 H new ATOM 0 HG SER A 26 6.525 2.288 9.505 1.00 0.00 H new ATOM 351 N THR A 27 5.993 -2.132 6.674 1.00 0.00 N ATOM 352 CA THR A 27 6.595 -3.390 6.209 1.00 0.00 C ATOM 353 C THR A 27 6.684 -3.447 4.672 1.00 0.00 C ATOM 354 O THR A 27 5.967 -2.726 3.972 1.00 0.00 O ATOM 355 CB THR A 27 5.807 -4.611 6.748 1.00 0.00 C ATOM 356 OG1 THR A 27 5.364 -4.355 8.089 1.00 0.00 O ATOM 357 CG2 THR A 27 6.648 -5.885 6.744 1.00 0.00 C ATOM 0 H THR A 27 5.118 -2.257 7.183 1.00 0.00 H new ATOM 0 HA THR A 27 7.611 -3.427 6.603 1.00 0.00 H new ATOM 0 HB THR A 27 4.955 -4.760 6.085 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.407 -4.552 8.160 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.055 -6.714 7.130 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.965 -6.109 5.725 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.526 -5.743 7.374 1.00 0.00 H new ATOM 365 N SER A 28 7.575 -4.318 4.175 1.00 0.00 N ATOM 366 CA SER A 28 7.810 -4.483 2.737 1.00 0.00 C ATOM 367 C SER A 28 6.729 -5.344 2.073 1.00 0.00 C ATOM 368 O SER A 28 6.977 -6.467 1.613 1.00 0.00 O ATOM 369 CB SER A 28 9.194 -5.084 2.505 1.00 0.00 C ATOM 370 OG SER A 28 10.215 -4.225 2.981 1.00 0.00 O ATOM 0 H SER A 28 8.150 -4.925 4.759 1.00 0.00 H new ATOM 0 HA SER A 28 7.762 -3.497 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.263 -6.048 3.009 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.339 -5.269 1.441 1.00 0.00 H new ATOM 0 HG SER A 28 11.090 -4.636 2.821 1.00 0.00 H new ATOM 376 N GLU A 29 5.519 -4.789 2.047 1.00 0.00 N ATOM 377 CA GLU A 29 4.342 -5.427 1.445 1.00 0.00 C ATOM 378 C GLU A 29 3.376 -4.338 1.015 1.00 0.00 C ATOM 379 O GLU A 29 2.765 -4.405 -0.056 1.00 0.00 O ATOM 380 CB GLU A 29 3.644 -6.390 2.430 1.00 0.00 C ATOM 381 CG GLU A 29 4.379 -7.710 2.655 1.00 0.00 C ATOM 382 CD GLU A 29 4.183 -8.699 1.518 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.220 -9.492 1.580 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.994 -8.681 0.568 1.00 0.00 O ATOM 0 H GLU A 29 5.322 -3.872 2.448 1.00 0.00 H new ATOM 0 HA GLU A 29 4.663 -6.019 0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.527 -5.886 3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.642 -6.606 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.444 -7.511 2.777 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.031 -8.160 3.585 1.00 0.00 H new ATOM 391 N TYR A 30 3.262 -3.339 1.884 1.00 0.00 N ATOM 392 CA TYR A 30 2.408 -2.179 1.664 1.00 0.00 C ATOM 393 C TYR A 30 3.234 -0.973 1.232 1.00 0.00 C ATOM 394 O TYR A 30 2.747 -0.114 0.490 1.00 0.00 O ATOM 395 CB TYR A 30 1.619 -1.825 2.938 1.00 0.00 C ATOM 396 CG TYR A 30 1.939 -2.695 4.149 1.00 0.00 C ATOM 397 CD1 TYR A 30 2.671 -2.192 5.217 1.00 0.00 C ATOM 398 CD2 TYR A 30 1.500 -4.016 4.224 1.00 0.00 C ATOM 399 CE1 TYR A 30 2.952 -2.974 6.320 1.00 0.00 C ATOM 400 CE2 TYR A 30 1.784 -4.803 5.322 1.00 0.00 C ATOM 401 CZ TYR A 30 2.506 -4.278 6.367 1.00 0.00 C ATOM 402 OH TYR A 30 2.785 -5.056 7.467 1.00 0.00 O ATOM 0 H TYR A 30 3.766 -3.313 2.770 1.00 0.00 H new ATOM 0 HA TYR A 30 1.706 -2.436 0.871 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.816 -0.784 3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.553 -1.904 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.026 -1.173 5.184 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.927 -4.431 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.519 -2.566 7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.441 -5.826 5.360 1.00 0.00 H new ATOM 0 HH TYR A 30 1.947 -5.355 7.877 1.00 0.00 H new ATOM 412 N CYS A 31 4.482 -0.921 1.704 1.00 0.00 N ATOM 413 CA CYS A 31 5.384 0.178 1.385 1.00 0.00 C ATOM 414 C CYS A 31 6.689 -0.326 0.768 1.00 0.00 C ATOM 415 O CYS A 31 7.674 -0.580 1.474 1.00 0.00 O ATOM 416 CB CYS A 31 5.673 1.011 2.640 1.00 0.00 C ATOM 417 SG CYS A 31 6.215 2.717 2.289 1.00 0.00 S ATOM 0 H CYS A 31 4.888 -1.633 2.311 1.00 0.00 H new ATOM 0 HA CYS A 31 4.891 0.809 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.774 1.046 3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.442 0.510 3.227 1.00 0.00 H new ATOM 422 N SER A 32 6.676 -0.497 -0.556 1.00 0.00 N ATOM 423 CA SER A 32 7.864 -0.944 -1.289 1.00 0.00 C ATOM 424 C SER A 32 8.084 -0.065 -2.516 1.00 0.00 C ATOM 425 O SER A 32 7.126 0.409 -3.120 1.00 0.00 O ATOM 426 CB SER A 32 7.730 -2.414 -1.695 1.00 0.00 C ATOM 427 OG SER A 32 8.939 -2.911 -2.246 1.00 0.00 O ATOM 0 H SER A 32 5.858 -0.333 -1.142 1.00 0.00 H new ATOM 0 HA SER A 32 8.731 -0.853 -0.634 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.453 -3.009 -0.825 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.926 -2.520 -2.423 1.00 0.00 H new ATOM 0 HG SER A 32 8.823 -3.852 -2.494 1.00 0.00 H new ATOM 433 N ARG A 33 9.348 0.147 -2.880 1.00 0.00 N ATOM 434 CA ARG A 33 9.686 0.995 -4.031 1.00 0.00 C ATOM 435 C ARG A 33 9.795 0.199 -5.345 1.00 0.00 C ATOM 436 O ARG A 33 9.968 0.790 -6.417 1.00 0.00 O ATOM 437 CB ARG A 33 10.982 1.790 -3.760 1.00 0.00 C ATOM 438 CG ARG A 33 12.190 0.949 -3.339 1.00 0.00 C ATOM 439 CD ARG A 33 13.412 1.816 -3.086 1.00 0.00 C ATOM 440 NE ARG A 33 14.577 1.020 -2.680 1.00 0.00 N ATOM 441 CZ ARG A 33 15.773 1.530 -2.349 1.00 0.00 C ATOM 442 NH1 ARG A 33 15.992 2.844 -2.369 1.00 0.00 N ATOM 443 NH2 ARG A 33 16.757 0.715 -1.997 1.00 0.00 N ATOM 0 H ARG A 33 10.154 -0.253 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 33 8.862 1.697 -4.159 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.243 2.345 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.782 2.524 -2.980 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.947 0.388 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.415 0.219 -4.117 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.653 2.376 -3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.184 2.546 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 33 14.469 0.006 -2.647 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.243 3.482 -2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.908 3.212 -2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.602 -0.293 -1.979 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.669 1.096 -1.744 1.00 0.00 H new ATOM 457 N ALA A 34 9.683 -1.131 -5.256 1.00 0.00 N ATOM 458 CA ALA A 34 9.772 -2.001 -6.432 1.00 0.00 C ATOM 459 C ALA A 34 8.575 -2.950 -6.541 1.00 0.00 C ATOM 460 O ALA A 34 8.345 -3.539 -7.603 1.00 0.00 O ATOM 461 CB ALA A 34 11.070 -2.795 -6.400 1.00 0.00 C ATOM 0 H ALA A 34 9.530 -1.629 -4.379 1.00 0.00 H new ATOM 0 HA ALA A 34 9.760 -1.359 -7.313 1.00 0.00 H new ATOM 0 HB1 ALA A 34 11.125 -3.438 -7.279 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.917 -2.108 -6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.099 -3.408 -5.499 1.00 0.00 H new ATOM 467 N ASN A 35 7.819 -3.093 -5.444 1.00 0.00 N ATOM 468 CA ASN A 35 6.651 -3.983 -5.409 1.00 0.00 C ATOM 469 C ASN A 35 5.445 -3.336 -4.718 1.00 0.00 C ATOM 470 O ASN A 35 4.329 -3.860 -4.803 1.00 0.00 O ATOM 471 CB ASN A 35 7.005 -5.288 -4.685 1.00 0.00 C ATOM 472 CG ASN A 35 7.922 -6.179 -5.502 1.00 0.00 C ATOM 473 OD1 ASN A 35 7.465 -7.019 -6.276 1.00 0.00 O ATOM 474 ND2 ASN A 35 9.227 -5.999 -5.331 1.00 0.00 N ATOM 0 H ASN A 35 7.996 -2.602 -4.567 1.00 0.00 H new ATOM 0 HA ASN A 35 6.375 -4.187 -6.444 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.485 -5.053 -3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.089 -5.831 -4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.893 -6.569 -5.852 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.563 -5.291 -4.679 1.00 0.00 H new ATOM 481 N GLY A 36 5.669 -2.200 -4.047 1.00 0.00 N ATOM 482 CA GLY A 36 4.595 -1.524 -3.335 1.00 0.00 C ATOM 483 C GLY A 36 4.416 -0.076 -3.740 1.00 0.00 C ATOM 484 O GLY A 36 4.293 0.232 -4.928 1.00 0.00 O ATOM 0 H GLY A 36 6.577 -1.739 -3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.662 -2.059 -3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.794 -1.571 -2.264 1.00 0.00 H new ATOM 488 N CYS A 37 4.423 0.813 -2.721 1.00 0.00 N ATOM 489 CA CYS A 37 4.243 2.276 -2.878 1.00 0.00 C ATOM 490 C CYS A 37 3.133 2.641 -3.864 1.00 0.00 C ATOM 491 O CYS A 37 3.339 2.660 -5.085 1.00 0.00 O ATOM 492 CB CYS A 37 5.552 2.969 -3.276 1.00 0.00 C ATOM 493 SG CYS A 37 6.646 3.348 -1.872 1.00 0.00 S ATOM 0 H CYS A 37 4.556 0.530 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 37 3.937 2.640 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.088 2.333 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.316 3.895 -3.800 1.00 0.00 H new ATOM 498 N GLN A 38 1.953 2.911 -3.317 1.00 0.00 N ATOM 499 CA GLN A 38 0.798 3.287 -4.122 1.00 0.00 C ATOM 500 C GLN A 38 0.320 4.666 -3.684 1.00 0.00 C ATOM 501 O GLN A 38 0.097 5.546 -4.521 1.00 0.00 O ATOM 502 CB GLN A 38 -0.304 2.228 -4.000 1.00 0.00 C ATOM 503 CG GLN A 38 0.192 0.801 -4.268 1.00 0.00 C ATOM 504 CD GLN A 38 0.143 0.430 -5.738 1.00 0.00 C ATOM 505 OE1 GLN A 38 -0.983 -0.125 -6.172 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 1.107 0.639 -6.476 1.00 0.00 N flip ATOM 0 H GLN A 38 1.771 2.876 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 38 1.073 3.337 -5.176 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.733 2.274 -2.999 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.105 2.464 -4.701 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.216 0.703 -3.907 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.416 0.097 -3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.953 1.068 -6.101 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.059 0.383 -7.462 1.00 0.00 H new ATOM 515 N SER A 39 0.164 4.843 -2.363 1.00 0.00 N ATOM 516 CA SER A 39 -0.218 6.128 -1.788 1.00 0.00 C ATOM 517 C SER A 39 1.049 6.909 -1.397 1.00 0.00 C ATOM 518 O SER A 39 2.140 6.596 -1.885 1.00 0.00 O ATOM 519 CB SER A 39 -1.113 5.887 -0.574 1.00 0.00 C ATOM 520 OG SER A 39 -1.753 7.083 -0.159 1.00 0.00 O ATOM 0 H SER A 39 0.299 4.103 -1.675 1.00 0.00 H new ATOM 0 HA SER A 39 -0.773 6.719 -2.516 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.864 5.136 -0.817 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.517 5.488 0.246 1.00 0.00 H new ATOM 0 HG SER A 39 -2.305 7.429 -0.891 1.00 0.00 H new ATOM 526 N ASN A 40 0.909 7.921 -0.524 1.00 0.00 N ATOM 527 CA ASN A 40 2.050 8.722 -0.066 1.00 0.00 C ATOM 528 C ASN A 40 2.965 7.893 0.851 1.00 0.00 C ATOM 529 O ASN A 40 2.820 7.897 2.081 1.00 0.00 O ATOM 530 CB ASN A 40 1.551 9.978 0.652 1.00 0.00 C ATOM 531 CG ASN A 40 1.080 11.049 -0.312 1.00 0.00 C ATOM 532 OD1 ASN A 40 -0.092 11.094 -0.686 1.00 0.00 O ATOM 533 ND2 ASN A 40 1.996 11.920 -0.721 1.00 0.00 N ATOM 0 H ASN A 40 0.014 8.202 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 40 2.636 9.026 -0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.733 9.710 1.320 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.351 10.380 1.273 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.739 12.663 -1.371 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.956 11.846 -0.385 1.00 0.00 H new ATOM 540 N CYS A 41 3.890 7.161 0.221 1.00 0.00 N ATOM 541 CA CYS A 41 4.829 6.296 0.941 1.00 0.00 C ATOM 542 C CYS A 41 6.163 6.990 1.209 1.00 0.00 C ATOM 543 O CYS A 41 6.580 7.870 0.452 1.00 0.00 O ATOM 544 CB CYS A 41 5.077 5.006 0.138 1.00 0.00 C ATOM 545 SG CYS A 41 6.103 5.233 -1.356 1.00 0.00 S ATOM 0 H CYS A 41 4.008 7.151 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 41 4.376 6.058 1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.559 4.275 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.116 4.585 -0.157 1.00 0.00 H new ATOM 550 N ARG A 42 6.826 6.564 2.306 1.00 0.00 N ATOM 551 CA ARG A 42 8.155 7.079 2.734 1.00 0.00 C ATOM 552 C ARG A 42 8.220 8.623 2.792 1.00 0.00 C ATOM 553 O ARG A 42 9.289 9.221 2.611 1.00 0.00 O ATOM 554 CB ARG A 42 9.265 6.511 1.820 1.00 0.00 C ATOM 555 CG ARG A 42 9.392 4.987 1.878 1.00 0.00 C ATOM 556 CD ARG A 42 10.120 4.417 0.665 1.00 0.00 C ATOM 557 NE ARG A 42 9.368 4.607 -0.584 1.00 0.00 N ATOM 558 CZ ARG A 42 9.913 4.618 -1.810 1.00 0.00 C ATOM 559 NH1 ARG A 42 11.222 4.450 -1.983 1.00 0.00 N ATOM 560 NH2 ARG A 42 9.137 4.798 -2.870 1.00 0.00 N ATOM 0 H ARG A 42 6.454 5.846 2.928 1.00 0.00 H new ATOM 0 HA ARG A 42 8.316 6.733 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.065 6.811 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.219 6.957 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.926 4.704 2.785 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.398 4.545 1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.096 4.894 0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.299 3.353 0.819 1.00 0.00 H new ATOM 0 HE ARG A 42 8.359 4.740 -0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.829 4.310 -1.176 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.618 4.461 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.132 4.927 -2.751 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.545 4.807 -3.805 1.00 0.00 H new ATOM 574 N GLY A 43 7.070 9.251 3.072 1.00 0.00 N ATOM 575 CA GLY A 43 6.998 10.702 3.155 1.00 0.00 C ATOM 576 C GLY A 43 6.396 11.326 1.911 1.00 0.00 C ATOM 577 O GLY A 43 5.159 11.493 1.870 1.00 0.00 O ATOM 578 OXT GLY A 43 7.162 11.646 0.978 1.00 0.00 O ATOM 0 H GLY A 43 6.185 8.773 3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.403 10.984 4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.999 11.104 3.311 1.00 0.00 H new TER 582 GLY A 43