USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=13 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 27 THR OG1 : rot 131:sc= 1.15 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.886 USER MOD Set 2.1: A 20 GLN : amide:sc= 0.861 K(o=1.6,f=0.015) USER MOD Set 2.2: A 38 GLN :FLIP amide:sc= 0.762 F(o=-0.24,f=1.6) USER MOD Single : A 1 GLN :FLIP amide:sc= 0.951 F(o=0,f=0.95) USER MOD Single : A 1 GLN N :NH3+ -177:sc= 0 (180deg=-0.00738) USER MOD Single : A 2 ASN :FLIP amide:sc= -2.09! C(o=-3!,f=-2.1!) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) 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 140:sc= -2.63! 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 -64:sc= 0.0305 USER MOD Single : A 32 SER OG : rot 140: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= -1.76! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.184 -1.042 10.224 1.00 0.00 N ATOM 2 CA GLN A 1 -3.913 -0.620 8.998 1.00 0.00 C ATOM 3 C GLN A 1 -4.269 0.862 9.061 1.00 0.00 C ATOM 4 O GLN A 1 -4.705 1.358 10.104 1.00 0.00 O ATOM 5 CB GLN A 1 -5.190 -1.450 8.822 1.00 0.00 C ATOM 6 CG GLN A 1 -4.935 -2.886 8.390 1.00 0.00 C ATOM 7 CD GLN A 1 -6.213 -3.688 8.249 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.634 -4.328 9.334 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.819 -3.731 7.177 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -2.907 -2.041 10.137 1.00 0.00 H new ATOM 0 H2 GLN A 1 -2.333 -0.456 10.341 1.00 0.00 H new ATOM 0 H3 GLN A 1 -3.801 -0.925 11.053 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.257 -0.787 8.144 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -5.741 -1.456 9.763 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.828 -0.966 8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.403 -2.886 7.438 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.285 -3.371 9.118 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.460 -3.224 6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.679 -4.273 7.099 1.00 0.00 H new ATOM 20 N ASN A 2 -4.078 1.556 7.934 1.00 0.00 N ATOM 21 CA ASN A 2 -4.373 2.990 7.838 1.00 0.00 C ATOM 22 C ASN A 2 -5.175 3.323 6.583 1.00 0.00 C ATOM 23 O ASN A 2 -5.815 4.377 6.519 1.00 0.00 O ATOM 24 CB ASN A 2 -3.077 3.814 7.844 1.00 0.00 C ATOM 25 CG ASN A 2 -2.960 4.701 9.068 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.394 4.158 10.140 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -3.376 5.859 9.053 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.719 1.146 7.072 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.974 3.248 8.710 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.221 3.140 7.804 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.038 4.431 6.947 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.804 6.236 8.208 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.293 6.442 9.886 1.00 0.00 H new ATOM 34 N CYS A 3 -5.140 2.423 5.583 1.00 0.00 N ATOM 35 CA CYS A 3 -5.835 2.635 4.305 1.00 0.00 C ATOM 36 C CYS A 3 -5.821 1.352 3.460 1.00 0.00 C ATOM 37 O CYS A 3 -5.304 0.317 3.894 1.00 0.00 O ATOM 38 CB CYS A 3 -5.164 3.821 3.560 1.00 0.00 C ATOM 39 SG CYS A 3 -5.060 3.691 1.742 1.00 0.00 S ATOM 0 H CYS A 3 -4.635 1.539 5.639 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.881 2.882 4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.711 4.731 3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.154 3.941 3.951 1.00 0.00 H new ATOM 44 N GLY A 4 -6.398 1.439 2.252 1.00 0.00 N ATOM 45 CA GLY A 4 -6.441 0.308 1.344 1.00 0.00 C ATOM 46 C GLY A 4 -7.851 -0.053 0.919 1.00 0.00 C ATOM 47 O GLY A 4 -8.791 0.702 1.169 1.00 0.00 O ATOM 0 H GLY A 4 -6.838 2.285 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.847 0.536 0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.979 -0.555 1.824 1.00 0.00 H new ATOM 51 N ARG A 5 -7.995 -1.228 0.292 1.00 0.00 N ATOM 52 CA ARG A 5 -9.297 -1.719 -0.207 1.00 0.00 C ATOM 53 C ARG A 5 -10.218 -2.181 0.929 1.00 0.00 C ATOM 54 O ARG A 5 -11.404 -2.457 0.708 1.00 0.00 O ATOM 55 CB ARG A 5 -9.089 -2.883 -1.188 1.00 0.00 C ATOM 56 CG ARG A 5 -7.976 -2.648 -2.197 1.00 0.00 C ATOM 57 CD ARG A 5 -8.007 -3.668 -3.329 1.00 0.00 C ATOM 58 NE ARG A 5 -9.111 -3.425 -4.267 1.00 0.00 N ATOM 59 CZ ARG A 5 -9.379 -4.178 -5.343 1.00 0.00 C ATOM 60 NH1 ARG A 5 -8.631 -5.238 -5.646 1.00 0.00 N ATOM 61 NH2 ARG A 5 -10.405 -3.865 -6.123 1.00 0.00 N ATOM 0 H ARG A 5 -7.219 -1.866 0.114 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.776 -0.881 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.867 -3.787 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.020 -3.064 -1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.068 -1.644 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.012 -2.697 -1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.061 -3.637 -3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.103 -4.670 -2.910 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.718 -2.625 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.839 -5.489 -5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.851 -5.799 -6.469 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.985 -3.055 -5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.614 -4.434 -6.943 1.00 0.00 H new ATOM 75 N GLN A 6 -9.659 -2.250 2.134 1.00 0.00 N ATOM 76 CA GLN A 6 -10.400 -2.692 3.324 1.00 0.00 C ATOM 77 C GLN A 6 -10.932 -1.518 4.149 1.00 0.00 C ATOM 78 O GLN A 6 -11.903 -1.670 4.896 1.00 0.00 O ATOM 79 CB GLN A 6 -9.517 -3.582 4.203 1.00 0.00 C ATOM 80 CG GLN A 6 -9.355 -5.000 3.673 1.00 0.00 C ATOM 81 CD GLN A 6 -8.458 -5.851 4.550 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.163 -5.841 4.257 1.00 0.00 O flip ATOM 83 NE2 GLN A 6 -8.924 -6.510 5.479 1.00 0.00 N flip ATOM 0 H GLN A 6 -8.686 -2.004 2.318 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.259 -3.262 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.532 -3.124 4.295 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.944 -3.625 5.205 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.336 -5.470 3.598 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.942 -4.962 2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.926 -6.488 5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.308 -7.079 6.060 1.00 0.00 H new ATOM 92 N ALA A 7 -10.291 -0.356 4.008 1.00 0.00 N ATOM 93 CA ALA A 7 -10.685 0.854 4.741 1.00 0.00 C ATOM 94 C ALA A 7 -11.626 1.746 3.917 1.00 0.00 C ATOM 95 O ALA A 7 -11.963 2.861 4.336 1.00 0.00 O ATOM 96 CB ALA A 7 -9.438 1.633 5.143 1.00 0.00 C ATOM 0 H ALA A 7 -9.491 -0.225 3.389 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.232 0.545 5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.730 2.531 5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.810 1.011 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.881 1.915 4.249 1.00 0.00 H new ATOM 102 N GLY A 8 -12.062 1.238 2.756 1.00 0.00 N ATOM 103 CA GLY A 8 -12.939 1.999 1.870 1.00 0.00 C ATOM 104 C GLY A 8 -12.152 2.788 0.835 1.00 0.00 C ATOM 105 O GLY A 8 -12.668 3.735 0.237 1.00 0.00 O ATOM 0 H GLY A 8 -11.821 0.308 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.624 1.318 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.548 2.682 2.461 1.00 0.00 H new ATOM 109 N ASN A 9 -10.882 2.376 0.637 1.00 0.00 N ATOM 110 CA ASN A 9 -9.936 2.999 -0.312 1.00 0.00 C ATOM 111 C ASN A 9 -9.637 4.463 0.050 1.00 0.00 C ATOM 112 O ASN A 9 -10.251 5.397 -0.483 1.00 0.00 O ATOM 113 CB ASN A 9 -10.420 2.876 -1.772 1.00 0.00 C ATOM 114 CG ASN A 9 -10.410 1.443 -2.272 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.414 0.971 -2.819 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.524 0.744 -2.084 1.00 0.00 N ATOM 0 H ASN A 9 -10.478 1.587 1.142 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.002 2.444 -0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.430 3.277 -1.851 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.784 3.485 -2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.577 -0.225 -2.398 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.326 1.176 -1.625 1.00 0.00 H new ATOM 123 N ARG A 10 -8.702 4.634 0.985 1.00 0.00 N ATOM 124 CA ARG A 10 -8.271 5.955 1.443 1.00 0.00 C ATOM 125 C ARG A 10 -6.820 6.205 1.002 1.00 0.00 C ATOM 126 O ARG A 10 -6.353 5.582 0.043 1.00 0.00 O ATOM 127 CB ARG A 10 -8.417 6.050 2.974 1.00 0.00 C ATOM 128 CG ARG A 10 -9.857 6.179 3.448 1.00 0.00 C ATOM 129 CD ARG A 10 -9.937 6.282 4.963 1.00 0.00 C ATOM 130 NE ARG A 10 -11.321 6.417 5.433 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.680 6.562 6.717 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.769 6.593 7.688 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.963 6.675 7.029 1.00 0.00 N ATOM 0 H ARG A 10 -8.222 3.861 1.446 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.900 6.725 0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.973 5.164 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.849 6.909 3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.312 7.061 2.998 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.431 5.316 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.487 5.396 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.355 7.140 5.299 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.063 6.399 4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.778 6.506 7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.062 6.704 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.670 6.651 6.295 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.243 6.786 8.004 1.00 0.00 H new ATOM 147 N ALA A 11 -6.113 7.128 1.679 1.00 0.00 N ATOM 148 CA ALA A 11 -4.715 7.430 1.359 1.00 0.00 C ATOM 149 C ALA A 11 -3.920 7.742 2.623 1.00 0.00 C ATOM 150 O ALA A 11 -4.434 8.397 3.535 1.00 0.00 O ATOM 151 CB ALA A 11 -4.621 8.592 0.379 1.00 0.00 C ATOM 0 H ALA A 11 -6.492 7.676 2.451 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.284 6.545 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.574 8.797 0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.143 8.334 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.079 9.478 0.820 1.00 0.00 H new ATOM 157 N CYS A 12 -2.667 7.270 2.671 1.00 0.00 N ATOM 158 CA CYS A 12 -1.797 7.503 3.827 1.00 0.00 C ATOM 159 C CYS A 12 -0.811 8.635 3.544 1.00 0.00 C ATOM 160 O CYS A 12 0.002 8.549 2.617 1.00 0.00 O ATOM 161 CB CYS A 12 -1.051 6.219 4.206 1.00 0.00 C ATOM 162 SG CYS A 12 -2.135 4.900 4.843 1.00 0.00 S ATOM 0 H CYS A 12 -2.236 6.726 1.924 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.421 7.800 4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.518 5.848 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.300 6.455 4.960 1.00 0.00 H new ATOM 167 N ALA A 13 -0.902 9.701 4.351 1.00 0.00 N ATOM 168 CA ALA A 13 -0.035 10.876 4.203 1.00 0.00 C ATOM 169 C ALA A 13 0.569 11.321 5.548 1.00 0.00 C ATOM 170 O ALA A 13 0.961 12.485 5.710 1.00 0.00 O ATOM 171 CB ALA A 13 -0.819 12.014 3.558 1.00 0.00 C ATOM 0 H ALA A 13 -1.572 9.773 5.117 1.00 0.00 H new ATOM 0 HA ALA A 13 0.799 10.601 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.173 12.885 3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.174 11.701 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.671 12.271 4.187 1.00 0.00 H new ATOM 177 N ASN A 14 0.670 10.381 6.499 1.00 0.00 N ATOM 178 CA ASN A 14 1.221 10.675 7.825 1.00 0.00 C ATOM 179 C ASN A 14 2.720 10.355 7.893 1.00 0.00 C ATOM 180 O ASN A 14 3.555 11.252 7.744 1.00 0.00 O ATOM 181 CB ASN A 14 0.440 9.916 8.912 1.00 0.00 C ATOM 182 CG ASN A 14 -0.968 10.451 9.103 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.910 9.997 8.453 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.116 11.422 9.997 1.00 0.00 N ATOM 0 H ASN A 14 0.377 9.412 6.372 1.00 0.00 H new ATOM 0 HA ASN A 14 1.110 11.744 8.007 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.390 8.860 8.647 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.981 9.983 9.856 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.039 11.822 10.168 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.307 11.768 10.513 1.00 0.00 H new ATOM 191 N GLN A 15 3.046 9.078 8.117 1.00 0.00 N ATOM 192 CA GLN A 15 4.441 8.614 8.209 1.00 0.00 C ATOM 193 C GLN A 15 4.609 7.224 7.595 1.00 0.00 C ATOM 194 O GLN A 15 5.715 6.845 7.196 1.00 0.00 O ATOM 195 CB GLN A 15 4.914 8.588 9.670 1.00 0.00 C ATOM 196 CG GLN A 15 5.164 9.967 10.262 1.00 0.00 C ATOM 197 CD GLN A 15 5.625 9.907 11.705 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.822 9.839 11.985 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.674 9.933 12.632 1.00 0.00 N ATOM 0 H GLN A 15 2.356 8.337 8.240 1.00 0.00 H new ATOM 0 HA GLN A 15 5.052 9.320 7.646 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.167 8.074 10.274 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.832 8.004 9.734 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.916 10.484 9.665 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.249 10.556 10.201 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.694 9.990 12.356 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.924 9.896 13.620 1.00 0.00 H new ATOM 208 N LEU A 16 3.505 6.476 7.526 1.00 0.00 N ATOM 209 CA LEU A 16 3.501 5.119 6.969 1.00 0.00 C ATOM 210 C LEU A 16 3.037 5.140 5.504 1.00 0.00 C ATOM 211 O LEU A 16 2.982 6.214 4.895 1.00 0.00 O ATOM 212 CB LEU A 16 2.633 4.166 7.835 1.00 0.00 C ATOM 213 CG LEU A 16 1.249 4.681 8.271 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.327 3.515 8.580 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.348 5.585 9.498 1.00 0.00 C ATOM 0 H LEU A 16 2.592 6.791 7.853 1.00 0.00 H new ATOM 0 HA LEU A 16 4.520 4.733 6.988 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.490 3.240 7.279 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.199 3.915 8.732 1.00 0.00 H new ATOM 0 HG LEU A 16 0.842 5.264 7.445 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.648 3.894 8.887 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.212 2.896 7.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.754 2.917 9.385 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.352 5.930 9.777 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.785 5.027 10.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.978 6.444 9.267 1.00 0.00 H new ATOM 227 N CYS A 17 2.702 3.962 4.932 1.00 0.00 N ATOM 228 CA CYS A 17 2.288 3.898 3.524 1.00 0.00 C ATOM 229 C CYS A 17 1.254 2.834 3.220 1.00 0.00 C ATOM 230 O CYS A 17 1.323 1.698 3.694 1.00 0.00 O ATOM 231 CB CYS A 17 3.495 3.704 2.591 1.00 0.00 C ATOM 232 SG CYS A 17 5.127 3.757 3.410 1.00 0.00 S ATOM 0 H CYS A 17 2.711 3.064 5.416 1.00 0.00 H new ATOM 0 HA CYS A 17 1.816 4.863 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.392 2.745 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.467 4.476 1.822 1.00 0.00 H new ATOM 237 N CYS A 18 0.296 3.259 2.395 1.00 0.00 N ATOM 238 CA CYS A 18 -0.808 2.432 1.934 1.00 0.00 C ATOM 239 C CYS A 18 -0.582 1.920 0.517 1.00 0.00 C ATOM 240 O CYS A 18 0.162 2.519 -0.265 1.00 0.00 O ATOM 241 CB CYS A 18 -2.088 3.258 1.951 1.00 0.00 C ATOM 242 SG CYS A 18 -3.578 2.341 1.455 1.00 0.00 S ATOM 0 H CYS A 18 0.270 4.209 2.024 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.883 1.573 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.237 3.654 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.964 4.113 1.286 1.00 0.00 H new ATOM 247 N SER A 19 -1.241 0.801 0.212 1.00 0.00 N ATOM 248 CA SER A 19 -1.189 0.188 -1.115 1.00 0.00 C ATOM 249 C SER A 19 -2.572 -0.351 -1.500 1.00 0.00 C ATOM 250 O SER A 19 -3.441 -0.508 -0.635 1.00 0.00 O ATOM 251 CB SER A 19 -0.143 -0.938 -1.164 1.00 0.00 C ATOM 252 OG SER A 19 -0.378 -1.892 -0.146 1.00 0.00 O ATOM 0 H SER A 19 -1.825 0.295 0.878 1.00 0.00 H new ATOM 0 HA SER A 19 -0.893 0.953 -1.833 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.173 -1.426 -2.138 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.856 -0.517 -1.049 1.00 0.00 H new ATOM 0 HG SER A 19 -0.222 -2.793 -0.499 1.00 0.00 H new ATOM 258 N GLN A 20 -2.772 -0.637 -2.799 1.00 0.00 N ATOM 259 CA GLN A 20 -4.054 -1.163 -3.298 1.00 0.00 C ATOM 260 C GLN A 20 -4.245 -2.627 -2.869 1.00 0.00 C ATOM 261 O GLN A 20 -3.984 -3.567 -3.632 1.00 0.00 O ATOM 262 CB GLN A 20 -4.139 -1.023 -4.827 1.00 0.00 C ATOM 263 CG GLN A 20 -4.363 0.405 -5.302 1.00 0.00 C ATOM 264 CD GLN A 20 -4.548 0.497 -6.803 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.668 0.415 -7.308 1.00 0.00 O ATOM 266 NE2 GLN A 20 -3.448 0.668 -7.527 1.00 0.00 N ATOM 0 H GLN A 20 -2.062 -0.513 -3.521 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.860 -0.575 -2.859 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.218 -1.403 -5.269 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.951 -1.650 -5.195 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.242 0.816 -4.805 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.513 1.020 -5.006 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.540 0.731 -7.067 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.512 0.737 -8.543 1.00 0.00 H new ATOM 275 N TYR A 21 -4.685 -2.795 -1.612 1.00 0.00 N ATOM 276 CA TYR A 21 -4.910 -4.116 -1.009 1.00 0.00 C ATOM 277 C TYR A 21 -5.880 -4.001 0.169 1.00 0.00 C ATOM 278 O TYR A 21 -6.924 -4.659 0.201 1.00 0.00 O ATOM 279 CB TYR A 21 -3.555 -4.732 -0.556 1.00 0.00 C ATOM 280 CG TYR A 21 -3.660 -5.922 0.387 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.873 -7.201 -0.100 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.542 -5.754 1.763 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.968 -8.285 0.751 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.636 -6.833 2.622 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.848 -8.095 2.111 1.00 0.00 C ATOM 286 OH TYR A 21 -3.941 -9.172 2.963 1.00 0.00 O ATOM 0 H TYR A 21 -4.895 -2.018 -0.986 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.356 -4.777 -1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.002 -5.041 -1.443 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.967 -3.954 -0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.967 -7.354 -1.165 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.375 -4.766 2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.135 -9.275 0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.544 -6.688 3.688 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.834 -8.867 3.888 1.00 0.00 H new ATOM 296 N GLY A 22 -5.505 -3.153 1.119 1.00 0.00 N ATOM 297 CA GLY A 22 -6.292 -2.939 2.325 1.00 0.00 C ATOM 298 C GLY A 22 -5.414 -2.736 3.544 1.00 0.00 C ATOM 299 O GLY A 22 -5.920 -2.690 4.670 1.00 0.00 O ATOM 0 H GLY A 22 -4.651 -2.597 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.933 -2.068 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.947 -3.795 2.488 1.00 0.00 H new ATOM 303 N PHE A 23 -4.097 -2.613 3.318 1.00 0.00 N ATOM 304 CA PHE A 23 -3.147 -2.428 4.407 1.00 0.00 C ATOM 305 C PHE A 23 -2.215 -1.238 4.166 1.00 0.00 C ATOM 306 O PHE A 23 -1.796 -0.966 3.031 1.00 0.00 O ATOM 307 CB PHE A 23 -2.306 -3.697 4.615 1.00 0.00 C ATOM 308 CG PHE A 23 -1.890 -3.949 6.047 1.00 0.00 C ATOM 309 CD1 PHE A 23 -2.352 -5.069 6.722 1.00 0.00 C ATOM 310 CD2 PHE A 23 -1.041 -3.075 6.721 1.00 0.00 C ATOM 311 CE1 PHE A 23 -1.983 -5.313 8.030 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.669 -3.316 8.030 1.00 0.00 C ATOM 313 CZ PHE A 23 -1.141 -4.436 8.685 1.00 0.00 C ATOM 0 H PHE A 23 -3.674 -2.639 2.390 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.734 -2.224 5.303 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.875 -4.556 4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.411 -3.629 3.997 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.010 -5.761 6.217 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.668 -2.197 6.214 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.353 -6.190 8.541 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.010 -2.629 8.540 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.852 -4.626 9.708 1.00 0.00 H new ATOM 323 N CYS A 24 -1.937 -0.523 5.261 1.00 0.00 N ATOM 324 CA CYS A 24 -1.028 0.619 5.271 1.00 0.00 C ATOM 325 C CYS A 24 -0.098 0.506 6.483 1.00 0.00 C ATOM 326 O CYS A 24 -0.556 0.209 7.591 1.00 0.00 O ATOM 327 CB CYS A 24 -1.838 1.918 5.301 1.00 0.00 C ATOM 328 SG CYS A 24 -0.853 3.446 5.449 1.00 0.00 S ATOM 0 H CYS A 24 -2.344 -0.726 6.174 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.417 0.628 4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.434 1.976 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.536 1.873 6.137 1.00 0.00 H new ATOM 333 N GLY A 25 1.201 0.745 6.263 1.00 0.00 N ATOM 334 CA GLY A 25 2.187 0.628 7.330 1.00 0.00 C ATOM 335 C GLY A 25 3.600 0.915 6.852 1.00 0.00 C ATOM 336 O GLY A 25 3.845 1.940 6.217 1.00 0.00 O ATOM 0 H GLY A 25 1.586 1.019 5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.932 1.319 8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.146 -0.377 7.749 1.00 0.00 H new ATOM 340 N SER A 26 4.528 -0.002 7.149 1.00 0.00 N ATOM 341 CA SER A 26 5.935 0.162 6.758 1.00 0.00 C ATOM 342 C SER A 26 6.535 -1.111 6.161 1.00 0.00 C ATOM 343 O SER A 26 7.576 -1.055 5.501 1.00 0.00 O ATOM 344 CB SER A 26 6.764 0.576 7.968 1.00 0.00 C ATOM 345 OG SER A 26 6.389 1.860 8.435 1.00 0.00 O ATOM 0 H SER A 26 4.332 -0.864 7.658 1.00 0.00 H new ATOM 0 HA SER A 26 5.959 0.934 5.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.636 -0.155 8.766 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.821 0.578 7.704 1.00 0.00 H new ATOM 0 HG SER A 26 6.936 2.098 9.212 1.00 0.00 H new ATOM 351 N THR A 27 5.875 -2.252 6.393 1.00 0.00 N ATOM 352 CA THR A 27 6.346 -3.555 5.900 1.00 0.00 C ATOM 353 C THR A 27 6.296 -3.633 4.362 1.00 0.00 C ATOM 354 O THR A 27 5.590 -2.853 3.714 1.00 0.00 O ATOM 355 CB THR A 27 5.521 -4.708 6.527 1.00 0.00 C ATOM 356 OG1 THR A 27 5.217 -4.404 7.895 1.00 0.00 O ATOM 357 CG2 THR A 27 6.266 -6.041 6.473 1.00 0.00 C ATOM 0 H THR A 27 5.005 -2.300 6.924 1.00 0.00 H new ATOM 0 HA THR A 27 7.387 -3.663 6.204 1.00 0.00 H new ATOM 0 HB THR A 27 4.605 -4.803 5.944 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.261 -4.547 8.057 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.651 -6.820 6.923 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.476 -6.299 5.435 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.204 -5.956 7.022 1.00 0.00 H new ATOM 365 N SER A 28 7.056 -4.586 3.800 1.00 0.00 N ATOM 366 CA SER A 28 7.151 -4.782 2.349 1.00 0.00 C ATOM 367 C SER A 28 5.940 -5.543 1.783 1.00 0.00 C ATOM 368 O SER A 28 6.062 -6.640 1.223 1.00 0.00 O ATOM 369 CB SER A 28 8.455 -5.510 2.026 1.00 0.00 C ATOM 370 OG SER A 28 8.711 -5.524 0.631 1.00 0.00 O ATOM 0 H SER A 28 7.621 -5.241 4.341 1.00 0.00 H new ATOM 0 HA SER A 28 7.149 -3.803 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.282 -5.024 2.544 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.403 -6.533 2.398 1.00 0.00 H new ATOM 0 HG SER A 28 8.010 -6.035 0.175 1.00 0.00 H new ATOM 376 N GLU A 29 4.769 -4.931 1.953 1.00 0.00 N ATOM 377 CA GLU A 29 3.493 -5.471 1.467 1.00 0.00 C ATOM 378 C GLU A 29 2.560 -4.310 1.163 1.00 0.00 C ATOM 379 O GLU A 29 1.830 -4.314 0.167 1.00 0.00 O ATOM 380 CB GLU A 29 2.842 -6.414 2.501 1.00 0.00 C ATOM 381 CG GLU A 29 3.527 -7.772 2.637 1.00 0.00 C ATOM 382 CD GLU A 29 3.166 -8.734 1.517 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.876 -8.740 0.489 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.176 -9.478 1.669 1.00 0.00 O ATOM 0 H GLU A 29 4.675 -4.038 2.436 1.00 0.00 H new ATOM 0 HA GLU A 29 3.680 -6.056 0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.842 -5.922 3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.800 -6.573 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.607 -7.628 2.651 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.253 -8.217 3.593 1.00 0.00 H new ATOM 391 N TYR A 30 2.611 -3.324 2.053 1.00 0.00 N ATOM 392 CA TYR A 30 1.823 -2.101 1.953 1.00 0.00 C ATOM 393 C TYR A 30 2.698 -0.940 1.498 1.00 0.00 C ATOM 394 O TYR A 30 2.217 -0.005 0.851 1.00 0.00 O ATOM 395 CB TYR A 30 1.176 -1.750 3.308 1.00 0.00 C ATOM 396 CG TYR A 30 1.560 -2.668 4.474 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.185 -4.015 4.496 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.283 -2.180 5.556 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.519 -4.834 5.557 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.622 -2.998 6.618 1.00 0.00 C ATOM 401 CZ TYR A 30 2.235 -4.322 6.614 1.00 0.00 C ATOM 402 OH TYR A 30 2.569 -5.134 7.673 1.00 0.00 O ATOM 0 H TYR A 30 3.211 -3.353 2.877 1.00 0.00 H new ATOM 0 HA TYR A 30 1.036 -2.272 1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.448 -0.727 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.092 -1.772 3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.624 -4.423 3.668 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.585 -1.143 5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.219 -5.872 5.557 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.188 -2.602 7.448 1.00 0.00 H new ATOM 0 HH TYR A 30 2.673 -6.056 7.358 1.00 0.00 H new ATOM 412 N CYS A 31 3.985 -1.020 1.845 1.00 0.00 N ATOM 413 CA CYS A 31 4.953 0.013 1.498 1.00 0.00 C ATOM 414 C CYS A 31 6.186 -0.600 0.828 1.00 0.00 C ATOM 415 O CYS A 31 7.154 -0.982 1.499 1.00 0.00 O ATOM 416 CB CYS A 31 5.350 0.801 2.752 1.00 0.00 C ATOM 417 SG CYS A 31 6.220 2.364 2.411 1.00 0.00 S ATOM 0 H CYS A 31 4.380 -1.800 2.371 1.00 0.00 H new ATOM 0 HA CYS A 31 4.493 0.698 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.452 1.017 3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.987 0.173 3.375 1.00 0.00 H new ATOM 422 N SER A 32 6.124 -0.715 -0.500 1.00 0.00 N ATOM 423 CA SER A 32 7.234 -1.270 -1.279 1.00 0.00 C ATOM 424 C SER A 32 7.688 -0.274 -2.341 1.00 0.00 C ATOM 425 O SER A 32 6.896 0.545 -2.801 1.00 0.00 O ATOM 426 CB SER A 32 6.822 -2.589 -1.931 1.00 0.00 C ATOM 427 OG SER A 32 7.946 -3.281 -2.449 1.00 0.00 O ATOM 0 H SER A 32 5.319 -0.432 -1.058 1.00 0.00 H new ATOM 0 HA SER A 32 8.067 -1.463 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.312 -3.215 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.111 -2.394 -2.734 1.00 0.00 H new ATOM 0 HG SER A 32 7.851 -4.240 -2.270 1.00 0.00 H new ATOM 433 N ARG A 33 8.962 -0.356 -2.728 1.00 0.00 N ATOM 434 CA ARG A 33 9.526 0.560 -3.729 1.00 0.00 C ATOM 435 C ARG A 33 9.508 -0.031 -5.145 1.00 0.00 C ATOM 436 O ARG A 33 9.576 0.713 -6.128 1.00 0.00 O ATOM 437 CB ARG A 33 10.956 0.994 -3.341 1.00 0.00 C ATOM 438 CG ARG A 33 11.935 -0.146 -3.025 1.00 0.00 C ATOM 439 CD ARG A 33 11.923 -0.505 -1.545 1.00 0.00 C ATOM 440 NE ARG A 33 12.865 -1.588 -1.236 1.00 0.00 N ATOM 441 CZ ARG A 33 13.157 -2.014 0.002 1.00 0.00 C ATOM 442 NH1 ARG A 33 12.591 -1.463 1.074 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.026 -3.002 0.164 1.00 0.00 N ATOM 0 H ARG A 33 9.623 -1.044 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 33 8.884 1.441 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.369 1.588 -4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.894 1.647 -2.470 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.673 -1.025 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.942 0.147 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.177 0.376 -0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.917 -0.805 -1.252 1.00 0.00 H new ATOM 0 HE ARG A 33 13.330 -2.049 -2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.921 -0.702 0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.827 -1.802 2.007 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.467 -3.432 -0.649 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.254 -3.332 1.102 1.00 0.00 H new ATOM 457 N ALA A 34 9.418 -1.360 -5.238 1.00 0.00 N ATOM 458 CA ALA A 34 9.399 -2.049 -6.531 1.00 0.00 C ATOM 459 C ALA A 34 8.116 -2.861 -6.735 1.00 0.00 C ATOM 460 O ALA A 34 7.853 -3.341 -7.844 1.00 0.00 O ATOM 461 CB ALA A 34 10.620 -2.950 -6.656 1.00 0.00 C ATOM 0 H ALA A 34 9.357 -1.982 -4.432 1.00 0.00 H new ATOM 0 HA ALA A 34 9.425 -1.288 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.599 -3.459 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.526 -2.348 -6.583 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.610 -3.689 -5.855 1.00 0.00 H new ATOM 467 N ASN A 35 7.318 -3.004 -5.667 1.00 0.00 N ATOM 468 CA ASN A 35 6.067 -3.769 -5.726 1.00 0.00 C ATOM 469 C ASN A 35 4.888 -3.010 -5.099 1.00 0.00 C ATOM 470 O ASN A 35 3.746 -3.481 -5.162 1.00 0.00 O ATOM 471 CB ASN A 35 6.243 -5.120 -5.020 1.00 0.00 C ATOM 472 CG ASN A 35 7.133 -6.074 -5.795 1.00 0.00 C ATOM 473 OD1 ASN A 35 8.350 -6.093 -5.612 1.00 0.00 O ATOM 474 ND2 ASN A 35 6.528 -6.871 -6.668 1.00 0.00 N ATOM 0 H ASN A 35 7.518 -2.599 -4.752 1.00 0.00 H new ATOM 0 HA ASN A 35 5.836 -3.926 -6.780 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.669 -4.955 -4.030 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.265 -5.579 -4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.075 -7.533 -7.219 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.516 -6.822 -6.788 1.00 0.00 H new ATOM 481 N GLY A 36 5.162 -1.837 -4.509 1.00 0.00 N ATOM 482 CA GLY A 36 4.107 -1.062 -3.872 1.00 0.00 C ATOM 483 C GLY A 36 4.226 0.433 -4.094 1.00 0.00 C ATOM 484 O GLY A 36 4.302 0.898 -5.235 1.00 0.00 O ATOM 0 H GLY A 36 6.090 -1.417 -4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.142 -1.400 -4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.118 -1.263 -2.801 1.00 0.00 H new ATOM 488 N CYS A 37 4.242 1.185 -2.975 1.00 0.00 N ATOM 489 CA CYS A 37 4.328 2.662 -2.964 1.00 0.00 C ATOM 490 C CYS A 37 3.200 3.314 -3.772 1.00 0.00 C ATOM 491 O CYS A 37 3.412 3.827 -4.879 1.00 0.00 O ATOM 492 CB CYS A 37 5.700 3.167 -3.446 1.00 0.00 C ATOM 493 SG CYS A 37 6.918 3.385 -2.109 1.00 0.00 S ATOM 0 H CYS A 37 4.195 0.779 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 37 4.208 2.963 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.099 2.463 -4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.566 4.119 -3.960 1.00 0.00 H new ATOM 498 N GLN A 38 1.991 3.263 -3.209 1.00 0.00 N ATOM 499 CA GLN A 38 0.817 3.862 -3.843 1.00 0.00 C ATOM 500 C GLN A 38 0.499 5.175 -3.140 1.00 0.00 C ATOM 501 O GLN A 38 0.252 6.197 -3.788 1.00 0.00 O ATOM 502 CB GLN A 38 -0.385 2.901 -3.797 1.00 0.00 C ATOM 503 CG GLN A 38 -0.030 1.443 -4.100 1.00 0.00 C ATOM 504 CD GLN A 38 0.237 1.186 -5.575 1.00 0.00 C ATOM 505 OE1 GLN A 38 -0.809 0.838 -6.315 1.00 0.00 O flip ATOM 506 NE2 GLN A 38 1.372 1.299 -6.041 1.00 0.00 N flip ATOM 0 H GLN A 38 1.800 2.812 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 38 1.029 4.057 -4.894 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.842 2.955 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.134 3.238 -4.514 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.852 1.163 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.845 0.801 -3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.147 1.569 -5.436 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.536 1.123 -7.032 1.00 0.00 H new ATOM 515 N SER A 39 0.508 5.124 -1.802 1.00 0.00 N ATOM 516 CA SER A 39 0.286 6.292 -0.960 1.00 0.00 C ATOM 517 C SER A 39 1.623 7.005 -0.684 1.00 0.00 C ATOM 518 O SER A 39 2.623 6.721 -1.353 1.00 0.00 O ATOM 519 CB SER A 39 -0.376 5.835 0.336 1.00 0.00 C ATOM 520 OG SER A 39 -1.787 5.816 0.210 1.00 0.00 O ATOM 0 H SER A 39 0.671 4.265 -1.277 1.00 0.00 H new ATOM 0 HA SER A 39 -0.368 7.004 -1.463 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.018 4.840 0.599 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.090 6.502 1.149 1.00 0.00 H new ATOM 0 HG SER A 39 -2.109 6.717 -0.003 1.00 0.00 H new ATOM 526 N ASN A 40 1.642 7.930 0.292 1.00 0.00 N ATOM 527 CA ASN A 40 2.861 8.671 0.641 1.00 0.00 C ATOM 528 C ASN A 40 3.855 7.774 1.400 1.00 0.00 C ATOM 529 O ASN A 40 3.872 7.735 2.637 1.00 0.00 O ATOM 530 CB ASN A 40 2.509 9.915 1.467 1.00 0.00 C ATOM 531 CG ASN A 40 3.479 11.060 1.242 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.486 11.182 1.941 1.00 0.00 O ATOM 533 ND2 ASN A 40 3.180 11.905 0.262 1.00 0.00 N ATOM 0 H ASN A 40 0.826 8.180 0.851 1.00 0.00 H new ATOM 0 HA ASN A 40 3.342 8.993 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.501 10.242 1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.501 9.653 2.525 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.795 12.694 0.063 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.335 11.765 -0.292 1.00 0.00 H new ATOM 540 N CYS A 41 4.660 7.037 0.628 1.00 0.00 N ATOM 541 CA CYS A 41 5.667 6.127 1.185 1.00 0.00 C ATOM 542 C CYS A 41 7.024 6.820 1.338 1.00 0.00 C ATOM 543 O CYS A 41 7.317 7.788 0.632 1.00 0.00 O ATOM 544 CB CYS A 41 5.811 4.883 0.291 1.00 0.00 C ATOM 545 SG CYS A 41 6.482 5.225 -1.370 1.00 0.00 S ATOM 0 H CYS A 41 4.633 7.053 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 41 5.329 5.823 2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.460 4.164 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.834 4.411 0.185 1.00 0.00 H new ATOM 550 N ARG A 42 7.846 6.300 2.279 1.00 0.00 N ATOM 551 CA ARG A 42 9.207 6.817 2.590 1.00 0.00 C ATOM 552 C ARG A 42 9.184 8.180 3.295 1.00 0.00 C ATOM 553 O ARG A 42 10.023 8.446 4.161 1.00 0.00 O ATOM 554 CB ARG A 42 10.106 6.891 1.336 1.00 0.00 C ATOM 555 CG ARG A 42 10.562 5.530 0.805 1.00 0.00 C ATOM 556 CD ARG A 42 9.583 4.943 -0.211 1.00 0.00 C ATOM 557 NE ARG A 42 9.519 5.736 -1.449 1.00 0.00 N ATOM 558 CZ ARG A 42 9.624 5.234 -2.687 1.00 0.00 C ATOM 559 NH1 ARG A 42 9.799 3.931 -2.893 1.00 0.00 N ATOM 560 NH2 ARG A 42 9.551 6.050 -3.731 1.00 0.00 N ATOM 0 H ARG A 42 7.583 5.499 2.853 1.00 0.00 H new ATOM 0 HA ARG A 42 9.635 6.091 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.565 7.413 0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.986 7.490 1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 42 11.543 5.634 0.342 1.00 0.00 H new ATOM 0 HG3 ARG A 42 10.675 4.837 1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.881 3.922 -0.451 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.590 4.889 0.235 1.00 0.00 H new ATOM 0 HE ARG A 42 9.385 6.743 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.856 3.292 -2.100 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.876 3.571 -3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.416 7.051 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.630 5.676 -4.677 1.00 0.00 H new ATOM 574 N GLY A 43 8.225 9.024 2.917 1.00 0.00 N ATOM 575 CA GLY A 43 8.096 10.348 3.508 1.00 0.00 C ATOM 576 C GLY A 43 8.605 11.444 2.592 1.00 0.00 C ATOM 577 O GLY A 43 7.802 11.971 1.794 1.00 0.00 O ATOM 578 OXT GLY A 43 9.806 11.776 2.673 1.00 0.00 O ATOM 0 H GLY A 43 7.528 8.811 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.049 10.535 3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.648 10.378 4.448 1.00 0.00 H new TER 582 GLY A 43