USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 272 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 ALA N :NH3+ 167:sc= -0.0032 (180deg=-0.265) USER MOD Single : A 2 THR OG1 : rot 81:sc= 0.187 USER MOD Single : A 7 SER OG : rot 29:sc= 0.545 USER MOD Single : A 9 THR OG1 : rot 1:sc= -0.975! USER MOD Single : A 12 ASN : amide:sc= -0.0398 X(o=-0.04,f=-0.28) USER MOD Single : A 13 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.48) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.608 F(o=-1.4,f=-0.61) USER MOD Single : A 25 ASN : amide:sc= -6! C(o=-6!,f=-7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc=-0.00717 K(o=-0.0072,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.995 -2.802 -5.091 1.00 1.00 N ATOM 2 CA ALA A 1 2.791 -1.945 -5.235 1.00 1.00 C ATOM 3 C ALA A 1 3.113 -0.515 -4.815 1.00 1.00 C ATOM 4 O ALA A 1 2.277 0.180 -4.270 1.00 1.00 O ATOM 5 CB ALA A 1 1.666 -2.476 -4.336 1.00 1.00 C ATOM 0 H1 ALA A 1 3.720 -3.802 -5.164 1.00 1.00 H new ATOM 0 H2 ALA A 1 4.675 -2.574 -5.844 1.00 1.00 H new ATOM 0 H3 ALA A 1 4.434 -2.631 -4.164 1.00 1.00 H new ATOM 0 HA ALA A 1 2.476 -1.961 -6.278 1.00 1.00 H new ATOM 0 HB1 ALA A 1 0.784 -1.844 -4.445 1.00 1.00 H new ATOM 0 HB2 ALA A 1 1.419 -3.497 -4.627 1.00 1.00 H new ATOM 0 HB3 ALA A 1 1.995 -2.464 -3.297 1.00 1.00 H new ATOM 13 N THR A 2 4.321 -0.099 -5.075 1.00 1.00 N ATOM 14 CA THR A 2 4.721 1.282 -4.701 1.00 1.00 C ATOM 15 C THR A 2 3.680 2.294 -5.159 1.00 1.00 C ATOM 16 O THR A 2 2.854 2.002 -6.002 1.00 1.00 O ATOM 17 CB THR A 2 6.048 1.601 -5.392 1.00 1.00 C ATOM 18 OG1 THR A 2 6.244 2.991 -5.211 1.00 1.00 O ATOM 19 CG2 THR A 2 5.921 1.424 -6.910 1.00 1.00 C ATOM 0 H THR A 2 5.045 -0.655 -5.529 1.00 1.00 H new ATOM 0 HA THR A 2 4.813 1.343 -3.617 1.00 1.00 H new ATOM 0 HB THR A 2 6.836 0.962 -4.994 1.00 1.00 H new ATOM 0 HG1 THR A 2 6.608 3.156 -4.316 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.875 1.655 -7.384 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.645 0.394 -7.134 1.00 1.00 H new ATOM 0 HG23 THR A 2 5.153 2.097 -7.292 1.00 1.00 H new ATOM 27 N CYS A 3 3.739 3.470 -4.594 1.00 1.00 N ATOM 28 CA CYS A 3 2.762 4.516 -4.988 1.00 1.00 C ATOM 29 C CYS A 3 3.345 5.411 -6.077 1.00 1.00 C ATOM 30 O CYS A 3 4.441 5.177 -6.552 1.00 1.00 O ATOM 31 CB CYS A 3 2.451 5.371 -3.752 1.00 1.00 C ATOM 32 SG CYS A 3 1.499 4.592 -2.419 1.00 1.00 S ATOM 0 H CYS A 3 4.416 3.747 -3.883 1.00 1.00 H new ATOM 0 HA CYS A 3 1.859 4.042 -5.373 1.00 1.00 H new ATOM 0 HB2 CYS A 3 3.397 5.716 -3.334 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.907 6.256 -4.082 1.00 1.00 H new ATOM 37 N ASP A 4 2.606 6.418 -6.457 1.00 1.00 N ATOM 38 CA ASP A 4 3.101 7.330 -7.510 1.00 1.00 C ATOM 39 C ASP A 4 2.199 8.555 -7.636 1.00 1.00 C ATOM 40 O ASP A 4 0.991 8.442 -7.597 1.00 1.00 O ATOM 41 CB ASP A 4 3.110 6.577 -8.848 1.00 1.00 C ATOM 42 CG ASP A 4 4.350 6.984 -9.647 1.00 1.00 C ATOM 43 OD1 ASP A 4 4.474 8.174 -9.882 1.00 1.00 O ATOM 44 OD2 ASP A 4 5.101 6.083 -9.978 1.00 1.00 O ATOM 0 H ASP A 4 1.685 6.643 -6.081 1.00 1.00 H new ATOM 0 HA ASP A 4 4.105 7.663 -7.246 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.112 5.501 -8.673 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.207 6.806 -9.414 1.00 1.00 H new ATOM 50 N LEU A 5 2.806 9.702 -7.787 1.00 1.00 N ATOM 51 CA LEU A 5 1.999 10.945 -7.917 1.00 1.00 C ATOM 52 C LEU A 5 1.586 11.177 -9.370 1.00 1.00 C ATOM 53 O LEU A 5 0.741 12.003 -9.652 1.00 1.00 O ATOM 54 CB LEU A 5 2.866 12.128 -7.456 1.00 1.00 C ATOM 55 CG LEU A 5 2.019 13.092 -6.615 1.00 1.00 C ATOM 56 CD1 LEU A 5 1.978 12.599 -5.167 1.00 1.00 C ATOM 57 CD2 LEU A 5 2.659 14.480 -6.652 1.00 1.00 C ATOM 0 H LEU A 5 3.817 9.830 -7.825 1.00 1.00 H new ATOM 0 HA LEU A 5 1.098 10.853 -7.310 1.00 1.00 H new ATOM 0 HB2 LEU A 5 3.711 11.766 -6.871 1.00 1.00 H new ATOM 0 HB3 LEU A 5 3.277 12.649 -8.321 1.00 1.00 H new ATOM 0 HG LEU A 5 1.007 13.138 -7.016 1.00 1.00 H new ATOM 0 HD11 LEU A 5 1.377 13.282 -4.567 1.00 1.00 H new ATOM 0 HD12 LEU A 5 1.537 11.603 -5.134 1.00 1.00 H new ATOM 0 HD13 LEU A 5 2.991 12.560 -4.767 1.00 1.00 H new ATOM 0 HD21 LEU A 5 2.063 15.171 -6.056 1.00 1.00 H new ATOM 0 HD22 LEU A 5 3.668 14.426 -6.244 1.00 1.00 H new ATOM 0 HD23 LEU A 5 2.703 14.833 -7.682 1.00 1.00 H new ATOM 69 N LEU A 6 2.188 10.441 -10.263 1.00 1.00 N ATOM 70 CA LEU A 6 1.842 10.608 -11.701 1.00 1.00 C ATOM 71 C LEU A 6 0.394 10.209 -11.962 1.00 1.00 C ATOM 72 O LEU A 6 -0.059 10.221 -13.090 1.00 1.00 O ATOM 73 CB LEU A 6 2.755 9.688 -12.526 1.00 1.00 C ATOM 74 CG LEU A 6 3.598 10.525 -13.502 1.00 1.00 C ATOM 75 CD1 LEU A 6 4.659 11.324 -12.731 1.00 1.00 C ATOM 76 CD2 LEU A 6 4.301 9.585 -14.486 1.00 1.00 C ATOM 0 H LEU A 6 2.898 9.737 -10.061 1.00 1.00 H new ATOM 0 HA LEU A 6 1.974 11.654 -11.978 1.00 1.00 H new ATOM 0 HB2 LEU A 6 3.408 9.120 -11.863 1.00 1.00 H new ATOM 0 HB3 LEU A 6 2.154 8.965 -13.078 1.00 1.00 H new ATOM 0 HG LEU A 6 2.947 11.216 -14.037 1.00 1.00 H new ATOM 0 HD11 LEU A 6 5.251 11.913 -13.431 1.00 1.00 H new ATOM 0 HD12 LEU A 6 4.168 11.989 -12.021 1.00 1.00 H new ATOM 0 HD13 LEU A 6 5.312 10.637 -12.193 1.00 1.00 H new ATOM 0 HD21 LEU A 6 4.901 10.170 -15.182 1.00 1.00 H new ATOM 0 HD22 LEU A 6 4.947 8.900 -13.937 1.00 1.00 H new ATOM 0 HD23 LEU A 6 3.556 9.015 -15.040 1.00 1.00 H new ATOM 88 N SER A 7 -0.307 9.861 -10.918 1.00 1.00 N ATOM 89 CA SER A 7 -1.725 9.460 -11.100 1.00 1.00 C ATOM 90 C SER A 7 -2.550 9.770 -9.852 1.00 1.00 C ATOM 91 O SER A 7 -2.040 9.758 -8.750 1.00 1.00 O ATOM 92 CB SER A 7 -1.768 7.947 -11.357 1.00 1.00 C ATOM 93 OG SER A 7 -1.660 7.829 -12.767 1.00 1.00 O ATOM 0 H SER A 7 0.038 9.838 -9.958 1.00 1.00 H new ATOM 0 HA SER A 7 -2.145 10.016 -11.938 1.00 1.00 H new ATOM 0 HB2 SER A 7 -0.950 7.434 -10.851 1.00 1.00 H new ATOM 0 HB3 SER A 7 -2.696 7.507 -10.991 1.00 1.00 H new ATOM 0 HG SER A 7 -1.157 8.592 -13.122 1.00 1.00 H new ATOM 99 N GLY A 8 -3.809 10.040 -10.054 1.00 1.00 N ATOM 100 CA GLY A 8 -4.689 10.355 -8.893 1.00 1.00 C ATOM 101 C GLY A 8 -4.734 9.175 -7.920 1.00 1.00 C ATOM 102 O GLY A 8 -4.138 8.144 -8.160 1.00 1.00 O ATOM 0 H GLY A 8 -4.265 10.056 -10.966 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -4.320 11.243 -8.380 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -5.695 10.584 -9.243 1.00 1.00 H new ATOM 106 N THR A 9 -5.441 9.353 -6.838 1.00 1.00 N ATOM 107 CA THR A 9 -5.535 8.258 -5.840 1.00 1.00 C ATOM 108 C THR A 9 -4.165 7.633 -5.590 1.00 1.00 C ATOM 109 O THR A 9 -4.045 6.430 -5.459 1.00 1.00 O ATOM 110 CB THR A 9 -6.473 7.183 -6.392 1.00 1.00 C ATOM 111 OG1 THR A 9 -5.748 6.545 -7.425 1.00 1.00 O ATOM 112 CG2 THR A 9 -7.678 7.821 -7.101 1.00 1.00 C ATOM 0 H THR A 9 -5.953 10.204 -6.605 1.00 1.00 H new ATOM 0 HA THR A 9 -5.911 8.663 -4.900 1.00 1.00 H new ATOM 0 HB THR A 9 -6.806 6.533 -5.582 1.00 1.00 H new ATOM 0 HG1 THR A 9 -4.859 6.950 -7.499 1.00 1.00 H new ATOM 0 HG21 THR A 9 -8.331 7.037 -7.485 1.00 1.00 H new ATOM 0 HG22 THR A 9 -8.231 8.439 -6.394 1.00 1.00 H new ATOM 0 HG23 THR A 9 -7.328 8.439 -7.928 1.00 1.00 H new ATOM 120 N GLY A 10 -3.157 8.462 -5.529 1.00 1.00 N ATOM 121 CA GLY A 10 -1.785 7.929 -5.288 1.00 1.00 C ATOM 122 C GLY A 10 -1.591 7.592 -3.808 1.00 1.00 C ATOM 123 O GLY A 10 -1.619 6.440 -3.423 1.00 1.00 O ATOM 0 H GLY A 10 -3.223 9.474 -5.634 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.624 7.037 -5.894 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -1.043 8.664 -5.599 1.00 1.00 H new ATOM 127 N ILE A 11 -1.392 8.607 -3.009 1.00 1.00 N ATOM 128 CA ILE A 11 -1.197 8.373 -1.565 1.00 1.00 C ATOM 129 C ILE A 11 -2.533 8.067 -0.878 1.00 1.00 C ATOM 130 O ILE A 11 -2.862 8.634 0.141 1.00 1.00 O ATOM 131 CB ILE A 11 -0.566 9.641 -0.963 1.00 1.00 C ATOM 132 CG1 ILE A 11 -0.044 9.355 0.451 1.00 1.00 C ATOM 133 CG2 ILE A 11 -1.635 10.755 -0.903 1.00 1.00 C ATOM 134 CD1 ILE A 11 1.384 8.807 0.357 1.00 1.00 C ATOM 0 H ILE A 11 -1.358 9.583 -3.302 1.00 1.00 H new ATOM 0 HA ILE A 11 -0.545 7.513 -1.412 1.00 1.00 H new ATOM 0 HB ILE A 11 0.269 9.958 -1.587 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -0.058 10.266 1.049 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -0.691 8.635 0.952 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -1.196 11.658 -0.478 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -1.997 10.967 -1.909 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -2.467 10.428 -0.280 1.00 1.00 H new ATOM 0 HD11 ILE A 11 1.762 8.601 1.359 1.00 1.00 H new ATOM 0 HD12 ILE A 11 1.383 7.886 -0.226 1.00 1.00 H new ATOM 0 HD13 ILE A 11 2.025 9.543 -0.128 1.00 1.00 H new ATOM 146 N ASN A 12 -3.280 7.167 -1.460 1.00 1.00 N ATOM 147 CA ASN A 12 -4.593 6.812 -0.863 1.00 1.00 C ATOM 148 C ASN A 12 -4.425 5.832 0.295 1.00 1.00 C ATOM 149 O ASN A 12 -5.397 5.363 0.847 1.00 1.00 O ATOM 150 CB ASN A 12 -5.457 6.149 -1.945 1.00 1.00 C ATOM 151 CG ASN A 12 -6.932 6.311 -1.580 1.00 1.00 C ATOM 152 OD1 ASN A 12 -7.531 5.445 -0.972 1.00 1.00 O ATOM 153 ND2 ASN A 12 -7.554 7.402 -1.935 1.00 1.00 N ATOM 0 H ASN A 12 -3.038 6.668 -2.316 1.00 1.00 H new ATOM 0 HA ASN A 12 -5.062 7.720 -0.484 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -5.258 6.604 -2.915 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -5.205 5.092 -2.031 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -8.539 7.526 -1.702 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -7.055 8.131 -2.445 1.00 1.00 H new ATOM 160 N HIS A 13 -3.192 5.546 0.632 1.00 1.00 N ATOM 161 CA HIS A 13 -2.922 4.599 1.753 1.00 1.00 C ATOM 162 C HIS A 13 -3.645 3.264 1.558 1.00 1.00 C ATOM 163 O HIS A 13 -3.050 2.287 1.151 1.00 1.00 O ATOM 164 CB HIS A 13 -3.418 5.228 3.065 1.00 1.00 C ATOM 165 CG HIS A 13 -2.528 6.416 3.438 1.00 1.00 C ATOM 166 ND1 HIS A 13 -1.324 6.557 3.095 1.00 1.00 N ATOM 167 CD2 HIS A 13 -2.819 7.531 4.197 1.00 1.00 C ATOM 168 CE1 HIS A 13 -0.840 7.638 3.563 1.00 1.00 C ATOM 169 NE2 HIS A 13 -1.726 8.320 4.276 1.00 1.00 N ATOM 0 H HIS A 13 -2.362 5.928 0.178 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.849 4.410 1.781 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.451 5.557 2.954 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.404 4.486 3.863 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.774 7.740 4.657 1.00 1.00 H new ATOM 0 HE1 HIS A 13 0.177 7.963 3.398 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.611 9.211 4.759 1.00 1.00 H new ATOM 178 N SER A 14 -4.916 3.261 1.864 1.00 1.00 N ATOM 179 CA SER A 14 -5.730 2.021 1.721 1.00 1.00 C ATOM 180 C SER A 14 -5.300 1.171 0.531 1.00 1.00 C ATOM 181 O SER A 14 -5.429 -0.034 0.559 1.00 1.00 O ATOM 182 CB SER A 14 -7.191 2.437 1.519 1.00 1.00 C ATOM 183 OG SER A 14 -7.914 1.217 1.627 1.00 1.00 O ATOM 0 H SER A 14 -5.428 4.073 2.210 1.00 1.00 H new ATOM 0 HA SER A 14 -5.592 1.420 2.620 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.509 3.157 2.273 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.342 2.906 0.547 1.00 1.00 H new ATOM 0 HG SER A 14 -8.871 1.393 1.510 1.00 1.00 H new ATOM 189 N ALA A 15 -4.801 1.799 -0.497 1.00 1.00 N ATOM 190 CA ALA A 15 -4.371 1.001 -1.676 1.00 1.00 C ATOM 191 C ALA A 15 -3.486 -0.152 -1.243 1.00 1.00 C ATOM 192 O ALA A 15 -3.889 -1.297 -1.268 1.00 1.00 O ATOM 193 CB ALA A 15 -3.553 1.889 -2.617 1.00 1.00 C ATOM 0 H ALA A 15 -4.674 2.808 -0.572 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.262 0.618 -2.174 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.236 1.307 -3.482 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.164 2.728 -2.948 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -2.675 2.265 -2.091 1.00 1.00 H new ATOM 199 N CYS A 16 -2.291 0.180 -0.855 1.00 1.00 N ATOM 200 CA CYS A 16 -1.351 -0.873 -0.414 1.00 1.00 C ATOM 201 C CYS A 16 -2.045 -1.881 0.496 1.00 1.00 C ATOM 202 O CYS A 16 -1.961 -3.065 0.286 1.00 1.00 O ATOM 203 CB CYS A 16 -0.210 -0.205 0.370 1.00 1.00 C ATOM 204 SG CYS A 16 1.112 -1.275 0.988 1.00 1.00 S ATOM 0 H CYS A 16 -1.928 1.133 -0.825 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.973 -1.400 -1.290 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.241 0.552 -0.271 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.647 0.317 1.221 1.00 1.00 H new ATOM 209 N ALA A 17 -2.742 -1.383 1.479 1.00 1.00 N ATOM 210 CA ALA A 17 -3.441 -2.301 2.421 1.00 1.00 C ATOM 211 C ALA A 17 -4.541 -3.116 1.757 1.00 1.00 C ATOM 212 O ALA A 17 -4.845 -4.206 2.198 1.00 1.00 O ATOM 213 CB ALA A 17 -4.093 -1.448 3.516 1.00 1.00 C ATOM 0 H ALA A 17 -2.858 -0.388 1.670 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.698 -2.998 2.809 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.613 -2.096 4.221 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.324 -0.882 4.042 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.806 -0.758 3.064 1.00 1.00 H new ATOM 219 N ALA A 18 -5.118 -2.594 0.726 1.00 1.00 N ATOM 220 CA ALA A 18 -6.198 -3.357 0.061 1.00 1.00 C ATOM 221 C ALA A 18 -5.642 -4.516 -0.736 1.00 1.00 C ATOM 222 O ALA A 18 -5.960 -5.659 -0.479 1.00 1.00 O ATOM 223 CB ALA A 18 -6.941 -2.423 -0.893 1.00 1.00 C ATOM 0 H ALA A 18 -4.896 -1.686 0.317 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.865 -3.751 0.828 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.740 -2.972 -1.391 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.367 -1.592 -0.331 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.246 -2.038 -1.639 1.00 1.00 H new ATOM 229 N HIS A 19 -4.825 -4.203 -1.687 1.00 1.00 N ATOM 230 CA HIS A 19 -4.247 -5.273 -2.509 1.00 1.00 C ATOM 231 C HIS A 19 -3.395 -6.192 -1.650 1.00 1.00 C ATOM 232 O HIS A 19 -3.272 -7.361 -1.938 1.00 1.00 O ATOM 233 CB HIS A 19 -3.387 -4.645 -3.610 1.00 1.00 C ATOM 234 CG HIS A 19 -1.923 -4.997 -3.377 1.00 1.00 C ATOM 235 ND1 HIS A 19 -1.021 -4.424 -2.520 1.00 1.00 N flip ATOM 236 CD2 HIS A 19 -1.286 -5.907 -3.972 1.00 1.00 C flip ATOM 237 CE1 HIS A 19 0.174 -5.040 -2.639 1.00 1.00 C flip ATOM 238 NE2 HIS A 19 -0.078 -5.954 -3.568 1.00 1.00 N flip ATOM 0 H HIS A 19 -4.535 -3.255 -1.928 1.00 1.00 H new ATOM 0 HA HIS A 19 -5.049 -5.861 -2.956 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.708 -5.007 -4.587 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.515 -3.563 -3.613 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -1.222 -3.649 -1.888 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.707 -6.559 -4.723 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.097 -4.841 -2.114 1.00 1.00 H new ATOM 247 N CYS A 20 -2.832 -5.647 -0.598 1.00 1.00 N ATOM 248 CA CYS A 20 -1.987 -6.495 0.283 1.00 1.00 C ATOM 249 C CYS A 20 -2.848 -7.519 1.016 1.00 1.00 C ATOM 250 O CYS A 20 -2.538 -8.693 1.030 1.00 1.00 O ATOM 251 CB CYS A 20 -1.282 -5.598 1.301 1.00 1.00 C ATOM 252 SG CYS A 20 0.150 -4.663 0.698 1.00 1.00 S ATOM 0 H CYS A 20 -2.921 -4.670 -0.319 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.252 -7.026 -0.322 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.011 -4.890 1.695 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -0.957 -6.219 2.136 1.00 1.00 H new ATOM 257 N LEU A 21 -3.943 -7.071 1.574 1.00 1.00 N ATOM 258 CA LEU A 21 -4.811 -8.022 2.305 1.00 1.00 C ATOM 259 C LEU A 21 -5.186 -9.176 1.395 1.00 1.00 C ATOM 260 O LEU A 21 -4.932 -10.326 1.703 1.00 1.00 O ATOM 261 CB LEU A 21 -6.094 -7.288 2.732 1.00 1.00 C ATOM 262 CG LEU A 21 -6.243 -7.347 4.266 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.392 -6.426 4.715 1.00 1.00 C ATOM 264 CD2 LEU A 21 -6.568 -8.785 4.707 1.00 1.00 C ATOM 0 H LEU A 21 -4.264 -6.103 1.553 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.282 -8.405 3.178 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.058 -6.250 2.401 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -6.961 -7.745 2.255 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.306 -7.023 4.719 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.492 -6.472 5.799 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.176 -5.401 4.414 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.322 -6.752 4.250 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.672 -8.818 5.792 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -7.501 -9.106 4.243 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -5.762 -9.451 4.399 1.00 1.00 H new ATOM 276 N LEU A 22 -5.771 -8.835 0.282 1.00 1.00 N ATOM 277 CA LEU A 22 -6.184 -9.886 -0.687 1.00 1.00 C ATOM 278 C LEU A 22 -5.004 -10.788 -1.033 1.00 1.00 C ATOM 279 O LEU A 22 -5.176 -11.952 -1.335 1.00 1.00 O ATOM 280 CB LEU A 22 -6.667 -9.198 -1.973 1.00 1.00 C ATOM 281 CG LEU A 22 -8.098 -8.705 -1.769 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.286 -7.385 -2.520 1.00 1.00 C ATOM 283 CD2 LEU A 22 -9.074 -9.742 -2.326 1.00 1.00 C ATOM 0 H LEU A 22 -5.981 -7.877 0.002 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.975 -10.490 -0.244 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.013 -8.362 -2.221 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -6.625 -9.894 -2.811 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.287 -8.556 -0.706 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.306 -7.028 -2.378 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.585 -6.644 -2.135 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -8.101 -7.541 -3.583 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -10.097 -9.393 -2.182 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -8.886 -9.884 -3.390 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -8.936 -10.689 -1.803 1.00 1.00 H new ATOM 295 N ARG A 23 -3.826 -10.229 -0.979 1.00 1.00 N ATOM 296 CA ARG A 23 -2.630 -11.008 -1.293 1.00 1.00 C ATOM 297 C ARG A 23 -2.380 -12.027 -0.191 1.00 1.00 C ATOM 298 O ARG A 23 -1.801 -13.070 -0.419 1.00 1.00 O ATOM 299 CB ARG A 23 -1.483 -10.012 -1.318 1.00 1.00 C ATOM 300 CG ARG A 23 -0.741 -10.070 -2.655 1.00 1.00 C ATOM 301 CD ARG A 23 -0.019 -11.414 -2.789 1.00 1.00 C ATOM 302 NE ARG A 23 1.433 -11.210 -2.528 1.00 1.00 N ATOM 303 CZ ARG A 23 2.057 -12.010 -1.710 1.00 1.00 C ATOM 304 NH1 ARG A 23 1.846 -13.297 -1.801 1.00 1.00 N ATOM 305 NH2 ARG A 23 2.872 -11.501 -0.827 1.00 1.00 N ATOM 0 H ARG A 23 -3.655 -9.256 -0.727 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.733 -11.540 -2.239 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.866 -9.005 -1.153 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.791 -10.227 -0.504 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.444 -9.941 -3.478 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.023 -9.253 -2.719 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.431 -12.135 -2.083 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.168 -11.824 -3.788 1.00 1.00 H new ATOM 0 HE ARG A 23 1.935 -10.450 -2.986 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.202 -13.660 -2.504 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.326 -13.938 -1.169 1.00 1.00 H new ATOM 0 HH21 ARG A 23 3.012 -10.492 -0.785 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.369 -12.113 -0.179 1.00 1.00 H new ATOM 319 N GLY A 24 -2.832 -11.690 0.995 1.00 1.00 N ATOM 320 CA GLY A 24 -2.651 -12.606 2.157 1.00 1.00 C ATOM 321 C GLY A 24 -1.910 -11.893 3.292 1.00 1.00 C ATOM 322 O GLY A 24 -1.092 -12.492 3.961 1.00 1.00 O ATOM 0 H GLY A 24 -3.318 -10.818 1.204 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.623 -12.952 2.510 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.092 -13.489 1.848 1.00 1.00 H new ATOM 326 N ASN A 25 -2.212 -10.628 3.489 1.00 1.00 N ATOM 327 CA ASN A 25 -1.540 -9.877 4.558 1.00 1.00 C ATOM 328 C ASN A 25 -2.488 -9.539 5.695 1.00 1.00 C ATOM 329 O ASN A 25 -3.617 -9.989 5.728 1.00 1.00 O ATOM 330 CB ASN A 25 -1.096 -8.575 3.959 1.00 1.00 C ATOM 331 CG ASN A 25 0.403 -8.501 4.039 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.975 -7.955 4.956 1.00 1.00 O ATOM 333 ND2 ASN A 25 1.076 -9.049 3.090 1.00 1.00 N ATOM 0 H ASN A 25 -2.896 -10.099 2.948 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.722 -10.480 4.952 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.424 -8.503 2.922 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.546 -7.739 4.494 1.00 1.00 H new ATOM 0 HD21 ASN A 25 2.096 -9.025 3.108 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.590 -9.508 2.319 1.00 1.00 H new ATOM 340 N ARG A 26 -1.995 -8.737 6.595 1.00 1.00 N ATOM 341 CA ARG A 26 -2.819 -8.312 7.747 1.00 1.00 C ATOM 342 C ARG A 26 -3.189 -6.842 7.565 1.00 1.00 C ATOM 343 O ARG A 26 -4.074 -6.334 8.223 1.00 1.00 O ATOM 344 CB ARG A 26 -2.000 -8.472 9.040 1.00 1.00 C ATOM 345 CG ARG A 26 -2.874 -8.084 10.237 1.00 1.00 C ATOM 346 CD ARG A 26 -2.827 -9.200 11.284 1.00 1.00 C ATOM 347 NE ARG A 26 -1.418 -9.397 11.729 1.00 1.00 N ATOM 348 CZ ARG A 26 -0.719 -8.367 12.125 1.00 1.00 C ATOM 349 NH1 ARG A 26 -1.043 -7.775 13.243 1.00 1.00 N ATOM 350 NH2 ARG A 26 0.281 -7.969 11.391 1.00 1.00 N ATOM 0 H ARG A 26 -1.048 -8.357 6.577 1.00 1.00 H new ATOM 0 HA ARG A 26 -3.721 -8.921 7.809 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.657 -9.501 9.143 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.111 -7.842 9.003 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.521 -7.148 10.671 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.901 -7.918 9.913 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.457 -8.943 12.135 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.221 -10.126 10.864 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.003 -10.329 11.724 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.831 -8.118 13.792 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.508 -6.969 13.567 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.505 -8.460 10.525 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.840 -7.167 11.682 1.00 1.00 H new ATOM 364 N GLY A 27 -2.493 -6.186 6.660 1.00 1.00 N ATOM 365 CA GLY A 27 -2.800 -4.733 6.420 1.00 1.00 C ATOM 366 C GLY A 27 -1.522 -3.946 6.105 1.00 1.00 C ATOM 367 O GLY A 27 -0.432 -4.449 6.279 1.00 1.00 O ATOM 0 H GLY A 27 -1.745 -6.581 6.090 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.503 -4.638 5.592 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.284 -4.310 7.300 1.00 1.00 H new ATOM 371 N GLY A 28 -1.681 -2.717 5.648 1.00 1.00 N ATOM 372 CA GLY A 28 -0.466 -1.906 5.320 1.00 1.00 C ATOM 373 C GLY A 28 -0.789 -0.436 5.031 1.00 1.00 C ATOM 374 O GLY A 28 -1.851 0.054 5.357 1.00 1.00 O ATOM 0 H GLY A 28 -2.577 -2.255 5.493 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.237 -1.961 6.151 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.031 -2.341 4.453 1.00 1.00 H new ATOM 378 N TYR A 29 0.166 0.234 4.423 1.00 1.00 N ATOM 379 CA TYR A 29 -0.030 1.668 4.080 1.00 1.00 C ATOM 380 C TYR A 29 1.053 2.132 3.106 1.00 1.00 C ATOM 381 O TYR A 29 2.006 1.420 2.853 1.00 1.00 O ATOM 382 CB TYR A 29 0.061 2.503 5.368 1.00 1.00 C ATOM 383 CG TYR A 29 1.388 2.219 6.068 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.510 2.961 5.770 1.00 1.00 C ATOM 385 CD2 TYR A 29 1.480 1.218 7.016 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.705 2.714 6.408 1.00 1.00 C ATOM 387 CE2 TYR A 29 2.676 0.969 7.655 1.00 1.00 C ATOM 388 CZ TYR A 29 3.800 1.715 7.356 1.00 1.00 C ATOM 389 OH TYR A 29 4.999 1.466 7.993 1.00 1.00 O ATOM 0 H TYR A 29 1.069 -0.157 4.153 1.00 1.00 H new ATOM 0 HA TYR A 29 -1.006 1.796 3.612 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.018 3.564 5.132 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.770 2.261 6.030 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.452 3.744 5.029 1.00 1.00 H new ATOM 0 HD2 TYR A 29 0.609 0.627 7.258 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.575 3.306 6.165 1.00 1.00 H new ATOM 0 HE2 TYR A 29 2.735 0.185 8.395 1.00 1.00 H new ATOM 0 HH TYR A 29 4.884 0.730 8.630 1.00 1.00 H new ATOM 399 N CYS A 30 0.889 3.311 2.573 1.00 1.00 N ATOM 400 CA CYS A 30 1.906 3.823 1.612 1.00 1.00 C ATOM 401 C CYS A 30 2.974 4.635 2.335 1.00 1.00 C ATOM 402 O CYS A 30 2.787 5.800 2.615 1.00 1.00 O ATOM 403 CB CYS A 30 1.197 4.726 0.591 1.00 1.00 C ATOM 404 SG CYS A 30 2.210 5.443 -0.729 1.00 1.00 S ATOM 0 H CYS A 30 0.104 3.936 2.758 1.00 1.00 H new ATOM 0 HA CYS A 30 2.387 2.979 1.118 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.398 4.148 0.127 1.00 1.00 H new ATOM 0 HB3 CYS A 30 0.724 5.544 1.135 1.00 1.00 H new ATOM 409 N ASN A 31 4.081 4.002 2.623 1.00 1.00 N ATOM 410 CA ASN A 31 5.170 4.723 3.325 1.00 1.00 C ATOM 411 C ASN A 31 5.447 6.071 2.677 1.00 1.00 C ATOM 412 O ASN A 31 5.463 6.192 1.465 1.00 1.00 O ATOM 413 CB ASN A 31 6.441 3.892 3.247 1.00 1.00 C ATOM 414 CG ASN A 31 7.144 3.905 4.607 1.00 1.00 C ATOM 415 OD1 ASN A 31 6.990 4.823 5.389 1.00 1.00 O ATOM 416 ND2 ASN A 31 7.928 2.911 4.926 1.00 1.00 N ATOM 0 H ASN A 31 4.273 3.025 2.402 1.00 1.00 H new ATOM 0 HA ASN A 31 4.862 4.882 4.358 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.202 2.868 2.959 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.103 4.292 2.479 1.00 1.00 H new ATOM 0 HD21 ASN A 31 8.407 2.908 5.827 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.062 2.138 4.275 1.00 1.00 H new ATOM 423 N GLY A 32 5.672 7.062 3.498 1.00 1.00 N ATOM 424 CA GLY A 32 5.952 8.417 2.951 1.00 1.00 C ATOM 425 C GLY A 32 7.118 8.352 1.968 1.00 1.00 C ATOM 426 O GLY A 32 7.280 9.218 1.132 1.00 1.00 O ATOM 0 H GLY A 32 5.674 6.991 4.516 1.00 1.00 H new ATOM 0 HA2 GLY A 32 5.065 8.807 2.451 1.00 1.00 H new ATOM 0 HA3 GLY A 32 6.188 9.105 3.763 1.00 1.00 H new ATOM 430 N LYS A 33 7.914 7.322 2.091 1.00 1.00 N ATOM 431 CA LYS A 33 9.067 7.186 1.170 1.00 1.00 C ATOM 432 C LYS A 33 8.588 6.711 -0.197 1.00 1.00 C ATOM 433 O LYS A 33 9.374 6.297 -1.028 1.00 1.00 O ATOM 434 CB LYS A 33 10.038 6.140 1.751 1.00 1.00 C ATOM 435 CG LYS A 33 11.326 6.124 0.913 1.00 1.00 C ATOM 436 CD LYS A 33 12.540 6.334 1.827 1.00 1.00 C ATOM 437 CE LYS A 33 12.560 7.786 2.317 1.00 1.00 C ATOM 438 NZ LYS A 33 13.506 8.599 1.505 1.00 1.00 N ATOM 0 H LYS A 33 7.813 6.580 2.783 1.00 1.00 H new ATOM 0 HA LYS A 33 9.563 8.150 1.061 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.269 6.378 2.789 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.574 5.154 1.746 1.00 1.00 H new ATOM 0 HG2 LYS A 33 11.416 5.175 0.385 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.289 6.907 0.156 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.493 5.652 2.676 1.00 1.00 H new ATOM 0 HD3 LYS A 33 13.460 6.108 1.287 1.00 1.00 H new ATOM 0 HE2 LYS A 33 11.558 8.211 2.253 1.00 1.00 H new ATOM 0 HE3 LYS A 33 12.853 7.818 3.366 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 13.506 9.580 1.851 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 14.464 8.202 1.587 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 13.210 8.584 0.508 1.00 1.00 H new ATOM 452 N ALA A 34 7.298 6.782 -0.395 1.00 1.00 N ATOM 453 CA ALA A 34 6.720 6.345 -1.695 1.00 1.00 C ATOM 454 C ALA A 34 6.867 4.840 -1.873 1.00 1.00 C ATOM 455 O ALA A 34 7.267 4.374 -2.922 1.00 1.00 O ATOM 456 CB ALA A 34 7.475 7.050 -2.830 1.00 1.00 C ATOM 0 H ALA A 34 6.622 7.124 0.288 1.00 1.00 H new ATOM 0 HA ALA A 34 5.660 6.600 -1.713 1.00 1.00 H new ATOM 0 HB1 ALA A 34 7.062 6.739 -3.790 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.369 8.129 -2.722 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.531 6.783 -2.786 1.00 1.00 H new ATOM 462 N VAL A 35 6.542 4.102 -0.841 1.00 1.00 N ATOM 463 CA VAL A 35 6.656 2.625 -0.936 1.00 1.00 C ATOM 464 C VAL A 35 5.522 1.935 -0.179 1.00 1.00 C ATOM 465 O VAL A 35 5.186 2.314 0.923 1.00 1.00 O ATOM 466 CB VAL A 35 7.989 2.211 -0.304 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.100 0.683 -0.319 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.141 2.809 -1.118 1.00 1.00 C ATOM 0 H VAL A 35 6.206 4.460 0.053 1.00 1.00 H new ATOM 0 HA VAL A 35 6.601 2.330 -1.984 1.00 1.00 H new ATOM 0 HB VAL A 35 8.038 2.574 0.723 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.047 0.383 0.130 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.276 0.253 0.250 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.056 0.325 -1.348 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.092 2.517 -0.672 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.092 2.440 -2.143 1.00 1.00 H new ATOM 0 HG23 VAL A 35 9.060 3.896 -1.120 1.00 1.00 H new ATOM 478 N CYS A 36 4.959 0.928 -0.793 1.00 1.00 N ATOM 479 CA CYS A 36 3.848 0.195 -0.134 1.00 1.00 C ATOM 480 C CYS A 36 4.395 -0.819 0.868 1.00 1.00 C ATOM 481 O CYS A 36 5.336 -1.532 0.575 1.00 1.00 O ATOM 482 CB CYS A 36 3.057 -0.556 -1.216 1.00 1.00 C ATOM 483 SG CYS A 36 2.030 -1.947 -0.680 1.00 1.00 S ATOM 0 H CYS A 36 5.221 0.586 -1.717 1.00 1.00 H new ATOM 0 HA CYS A 36 3.212 0.904 0.395 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.413 0.163 -1.723 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.766 -0.926 -1.956 1.00 1.00 H new ATOM 488 N VAL A 37 3.797 -0.863 2.031 1.00 1.00 N ATOM 489 CA VAL A 37 4.270 -1.822 3.066 1.00 1.00 C ATOM 490 C VAL A 37 3.098 -2.463 3.794 1.00 1.00 C ATOM 491 O VAL A 37 2.210 -1.777 4.245 1.00 1.00 O ATOM 492 CB VAL A 37 5.119 -1.049 4.085 1.00 1.00 C ATOM 493 CG1 VAL A 37 4.449 0.291 4.418 1.00 1.00 C ATOM 494 CG2 VAL A 37 5.254 -1.876 5.364 1.00 1.00 C ATOM 0 H VAL A 37 3.007 -0.279 2.305 1.00 1.00 H new ATOM 0 HA VAL A 37 4.849 -2.609 2.582 1.00 1.00 H new ATOM 0 HB VAL A 37 6.105 -0.862 3.659 1.00 1.00 H new ATOM 0 HG11 VAL A 37 5.058 0.833 5.142 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.351 0.885 3.509 1.00 1.00 H new ATOM 0 HG13 VAL A 37 3.461 0.109 4.840 1.00 1.00 H new ATOM 0 HG21 VAL A 37 5.857 -1.329 6.089 1.00 1.00 H new ATOM 0 HG22 VAL A 37 4.265 -2.064 5.782 1.00 1.00 H new ATOM 0 HG23 VAL A 37 5.737 -2.826 5.134 1.00 1.00 H new ATOM 504 N CYS A 38 3.117 -3.771 3.888 1.00 1.00 N ATOM 505 CA CYS A 38 2.017 -4.464 4.581 1.00 1.00 C ATOM 506 C CYS A 38 2.508 -5.637 5.413 1.00 1.00 C ATOM 507 O CYS A 38 3.211 -6.502 4.928 1.00 1.00 O ATOM 508 CB CYS A 38 1.042 -4.996 3.528 1.00 1.00 C ATOM 509 SG CYS A 38 1.671 -5.287 1.865 1.00 1.00 S ATOM 0 H CYS A 38 3.848 -4.375 3.513 1.00 1.00 H new ATOM 0 HA CYS A 38 1.541 -3.750 5.253 1.00 1.00 H new ATOM 0 HB2 CYS A 38 0.630 -5.935 3.898 1.00 1.00 H new ATOM 0 HB3 CYS A 38 0.214 -4.291 3.453 1.00 1.00 H new ATOM 514 N ARG A 39 2.122 -5.641 6.660 1.00 1.00 N ATOM 515 CA ARG A 39 2.535 -6.736 7.542 1.00 1.00 C ATOM 516 C ARG A 39 1.503 -7.856 7.496 1.00 1.00 C ATOM 517 O ARG A 39 0.338 -7.616 7.198 1.00 1.00 O ATOM 518 CB ARG A 39 2.646 -6.218 8.984 1.00 1.00 C ATOM 519 CG ARG A 39 1.568 -5.161 9.237 1.00 1.00 C ATOM 520 CD ARG A 39 1.556 -4.808 10.727 1.00 1.00 C ATOM 521 NE ARG A 39 1.714 -3.336 10.874 1.00 1.00 N ATOM 522 CZ ARG A 39 2.718 -2.863 11.561 1.00 1.00 C ATOM 523 NH1 ARG A 39 3.935 -3.126 11.167 1.00 1.00 N ATOM 524 NH2 ARG A 39 2.469 -2.135 12.616 1.00 1.00 N ATOM 0 H ARG A 39 1.538 -4.926 7.094 1.00 1.00 H new ATOM 0 HA ARG A 39 3.500 -7.116 7.208 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.532 -7.043 9.687 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.635 -5.791 9.152 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.767 -4.270 8.641 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.592 -5.538 8.932 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.622 -5.135 11.184 1.00 1.00 H new ATOM 0 HD3 ARG A 39 2.363 -5.327 11.244 1.00 1.00 H new ATOM 0 HE ARG A 39 1.043 -2.701 10.441 1.00 1.00 H new ATOM 0 HH11 ARG A 39 4.090 -3.693 10.334 1.00 1.00 H new ATOM 0 HH12 ARG A 39 4.731 -2.764 11.693 1.00 1.00 H new ATOM 0 HH21 ARG A 39 1.505 -1.946 12.889 1.00 1.00 H new ATOM 0 HH22 ARG A 39 3.239 -1.756 13.167 1.00 1.00 H new ATOM 538 N ASN A 40 1.954 -9.053 7.782 1.00 1.00 N ATOM 539 CA ASN A 40 1.050 -10.219 7.767 1.00 1.00 C ATOM 540 C ASN A 40 1.045 -10.925 9.118 1.00 1.00 C ATOM 541 O ASN A 40 2.126 -11.048 9.671 1.00 1.00 O ATOM 542 CB ASN A 40 1.561 -11.198 6.699 1.00 1.00 C ATOM 543 CG ASN A 40 0.728 -12.467 6.730 1.00 1.00 C ATOM 544 OD1 ASN A 40 -0.460 -12.446 6.988 1.00 1.00 O ATOM 545 ND2 ASN A 40 1.315 -13.596 6.471 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.040 -11.308 9.523 1.00 1.00 O ATOM 0 H ASN A 40 2.922 -9.263 8.026 1.00 1.00 H new ATOM 0 HA ASN A 40 0.035 -9.885 7.550 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.504 -10.738 5.713 1.00 1.00 H new ATOM 0 HB3 ASN A 40 2.609 -11.435 6.880 1.00 1.00 H new ATOM 0 HD21 ASN A 40 0.779 -14.464 6.484 1.00 1.00 H new ATOM 0 HD22 ASN A 40 2.312 -13.615 6.254 1.00 1.00 H new TER 553 ASN A 40