USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.391 (180deg=-0.391) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 121:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -125:sc= 0.207 (180deg=-1.01) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc=-0.00588 F(o=-1.5,f=-0.0059) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.326 8.128 0.041 1.00 0.00 N ATOM 2 CA GLY A 1 4.888 9.110 -0.923 1.00 0.00 C ATOM 3 C GLY A 1 4.763 8.544 -2.326 1.00 0.00 C ATOM 4 O GLY A 1 3.900 8.970 -3.090 1.00 0.00 O ATOM 0 H2 GLY A 1 5.394 8.570 0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.924 9.513 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.593 9.941 -0.933 1.00 0.00 H new ATOM 8 N THR A 2 5.623 7.593 -2.680 1.00 0.00 N ATOM 9 CA THR A 2 5.580 7.003 -4.017 1.00 0.00 C ATOM 10 C THR A 2 4.778 5.701 -4.018 1.00 0.00 C ATOM 11 O THR A 2 5.228 4.705 -3.470 1.00 0.00 O ATOM 12 CB THR A 2 7.004 6.733 -4.538 1.00 0.00 C ATOM 13 OG1 THR A 2 7.804 7.912 -4.374 1.00 0.00 O ATOM 14 CG2 THR A 2 6.984 6.331 -6.006 1.00 0.00 C ATOM 0 H THR A 2 6.349 7.218 -2.070 1.00 0.00 H new ATOM 0 HA THR A 2 5.088 7.717 -4.677 1.00 0.00 H new ATOM 0 HB THR A 2 7.430 5.910 -3.964 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.711 7.740 -4.704 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.003 6.147 -6.347 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.391 5.424 -6.127 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.543 7.134 -6.597 1.00 0.00 H new ATOM 22 N PRO A 3 3.583 5.694 -4.638 1.00 0.00 N ATOM 23 CA PRO A 3 2.721 4.504 -4.699 1.00 0.00 C ATOM 24 C PRO A 3 3.476 3.253 -5.139 1.00 0.00 C ATOM 25 O PRO A 3 4.220 3.280 -6.116 1.00 0.00 O ATOM 26 CB PRO A 3 1.668 4.885 -5.737 1.00 0.00 C ATOM 27 CG PRO A 3 1.587 6.369 -5.663 1.00 0.00 C ATOM 28 CD PRO A 3 2.975 6.847 -5.329 1.00 0.00 C ATOM 0 HA PRO A 3 2.308 4.252 -3.722 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.956 4.553 -6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.706 4.424 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.248 6.788 -6.610 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.873 6.683 -4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.533 7.116 -6.226 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.952 7.730 -4.691 1.00 0.00 H new ATOM 36 N CYS A 4 3.280 2.161 -4.409 1.00 0.00 N ATOM 37 CA CYS A 4 3.948 0.911 -4.722 1.00 0.00 C ATOM 38 C CYS A 4 3.072 0.073 -5.632 1.00 0.00 C ATOM 39 O CYS A 4 3.394 -1.069 -5.949 1.00 0.00 O ATOM 40 CB CYS A 4 4.237 0.143 -3.428 1.00 0.00 C ATOM 41 SG CYS A 4 4.883 1.185 -2.079 1.00 0.00 S ATOM 0 H CYS A 4 2.664 2.120 -3.597 1.00 0.00 H new ATOM 0 HA CYS A 4 4.888 1.124 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.320 -0.342 -3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.957 -0.648 -3.639 1.00 0.00 H new ATOM 46 N GLY A 5 1.937 0.643 -6.022 1.00 0.00 N ATOM 47 CA GLY A 5 0.996 -0.068 -6.862 1.00 0.00 C ATOM 48 C GLY A 5 0.140 -1.010 -6.043 1.00 0.00 C ATOM 49 O GLY A 5 -0.998 -1.310 -6.400 1.00 0.00 O ATOM 0 H GLY A 5 1.653 1.589 -5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.359 0.645 -7.385 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.536 -0.631 -7.623 1.00 0.00 H new ATOM 53 N GLU A 6 0.698 -1.460 -4.927 1.00 0.00 N ATOM 54 CA GLU A 6 0.009 -2.360 -4.027 1.00 0.00 C ATOM 55 C GLU A 6 -1.005 -1.575 -3.210 1.00 0.00 C ATOM 56 O GLU A 6 -0.709 -0.487 -2.709 1.00 0.00 O ATOM 57 CB GLU A 6 1.022 -3.068 -3.126 1.00 0.00 C ATOM 58 CG GLU A 6 0.464 -4.274 -2.393 1.00 0.00 C ATOM 59 CD GLU A 6 1.560 -5.153 -1.826 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.344 -5.711 -2.615 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.654 -5.271 -0.590 1.00 0.00 O ATOM 0 H GLU A 6 1.639 -1.209 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.523 -3.122 -4.596 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.871 -3.385 -3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.401 -2.355 -2.394 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.185 -3.938 -1.585 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.153 -4.859 -3.075 1.00 0.00 H new ATOM 68 N SER A 7 -2.201 -2.109 -3.104 1.00 0.00 N ATOM 69 CA SER A 7 -3.264 -1.448 -2.377 1.00 0.00 C ATOM 70 C SER A 7 -3.874 -2.344 -1.312 1.00 0.00 C ATOM 71 O SER A 7 -3.979 -3.559 -1.476 1.00 0.00 O ATOM 72 CB SER A 7 -4.334 -0.967 -3.350 1.00 0.00 C ATOM 73 OG SER A 7 -4.390 -1.797 -4.500 1.00 0.00 O ATOM 0 H SER A 7 -2.464 -3.005 -3.515 1.00 0.00 H new ATOM 0 HA SER A 7 -2.831 -0.591 -1.861 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.305 -0.962 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.123 0.060 -3.649 1.00 0.00 H new ATOM 0 HG SER A 7 -5.085 -1.468 -5.107 1.00 0.00 H new ATOM 79 N CYS A 8 -4.282 -1.715 -0.229 1.00 0.00 N ATOM 80 CA CYS A 8 -4.898 -2.405 0.890 1.00 0.00 C ATOM 81 C CYS A 8 -6.379 -2.060 0.977 1.00 0.00 C ATOM 82 O CYS A 8 -6.891 -1.715 2.040 1.00 0.00 O ATOM 83 CB CYS A 8 -4.180 -2.044 2.194 1.00 0.00 C ATOM 84 SG CYS A 8 -3.883 -0.258 2.412 1.00 0.00 S ATOM 0 H CYS A 8 -4.196 -0.707 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.807 -3.480 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.771 -2.408 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.224 -2.567 2.226 1.00 0.00 H new ATOM 89 N VAL A 9 -7.059 -2.146 -0.161 1.00 0.00 N ATOM 90 CA VAL A 9 -8.483 -1.840 -0.230 1.00 0.00 C ATOM 91 C VAL A 9 -9.296 -2.883 0.530 1.00 0.00 C ATOM 92 O VAL A 9 -10.280 -2.563 1.192 1.00 0.00 O ATOM 93 CB VAL A 9 -8.975 -1.776 -1.687 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.400 -1.246 -1.758 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.042 -0.930 -2.541 1.00 0.00 C ATOM 0 H VAL A 9 -6.646 -2.426 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.625 -0.862 0.230 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.971 -2.791 -2.085 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.724 -1.211 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.061 -1.904 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.437 -0.243 -1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.413 -0.901 -3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.001 0.083 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.043 -1.365 -2.529 1.00 0.00 H new ATOM 105 N TYR A 10 -8.867 -4.130 0.423 1.00 0.00 N ATOM 106 CA TYR A 10 -9.541 -5.238 1.095 1.00 0.00 C ATOM 107 C TYR A 10 -8.632 -5.861 2.149 1.00 0.00 C ATOM 108 O TYR A 10 -9.028 -6.048 3.298 1.00 0.00 O ATOM 109 CB TYR A 10 -9.962 -6.316 0.088 1.00 0.00 C ATOM 110 CG TYR A 10 -11.065 -5.891 -0.861 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.841 -4.934 -1.842 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.332 -6.453 -0.771 1.00 0.00 C ATOM 113 CE1 TYR A 10 -11.848 -4.547 -2.706 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.345 -6.072 -1.632 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.098 -5.119 -2.597 1.00 0.00 C ATOM 116 OH TYR A 10 -14.102 -4.737 -3.455 1.00 0.00 O ATOM 0 H TYR A 10 -8.052 -4.405 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.432 -4.837 1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.090 -6.610 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.291 -7.199 0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.863 -4.484 -1.931 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.529 -7.200 -0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.657 -3.800 -3.463 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.325 -6.519 -1.549 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.919 -5.236 -3.245 1.00 0.00 H new ATOM 126 N ILE A 11 -7.412 -6.178 1.746 1.00 0.00 N ATOM 127 CA ILE A 11 -6.435 -6.780 2.642 1.00 0.00 C ATOM 128 C ILE A 11 -5.195 -5.902 2.724 1.00 0.00 C ATOM 129 O ILE A 11 -4.878 -5.196 1.769 1.00 0.00 O ATOM 130 CB ILE A 11 -6.033 -8.201 2.180 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.521 -8.175 0.734 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.211 -9.155 2.318 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.004 -9.513 0.246 1.00 0.00 C ATOM 0 H ILE A 11 -7.072 -6.027 0.796 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.897 -6.863 3.626 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.225 -8.557 2.819 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.327 -7.846 0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.724 -7.436 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.913 -10.151 1.989 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.526 -9.196 3.361 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.039 -8.802 1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.659 -9.416 -0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.176 -9.835 0.877 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.804 -10.251 0.293 1.00 0.00 H new ATOM 145 N PRO A 12 -4.479 -5.923 3.861 1.00 0.00 N ATOM 146 CA PRO A 12 -3.274 -5.114 4.044 1.00 0.00 C ATOM 147 C PRO A 12 -2.170 -5.494 3.066 1.00 0.00 C ATOM 148 O PRO A 12 -2.108 -6.626 2.583 1.00 0.00 O ATOM 149 CB PRO A 12 -2.829 -5.399 5.476 1.00 0.00 C ATOM 150 CG PRO A 12 -3.989 -6.065 6.140 1.00 0.00 C ATOM 151 CD PRO A 12 -4.785 -6.731 5.051 1.00 0.00 C ATOM 0 HA PRO A 12 -3.479 -4.059 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.949 -6.042 5.491 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.560 -4.477 5.992 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.648 -6.796 6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.599 -5.337 6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.490 -7.772 4.917 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.852 -6.729 5.275 1.00 0.00 H new ATOM 159 N CYS A 13 -1.310 -4.536 2.779 1.00 0.00 N ATOM 160 CA CYS A 13 -0.208 -4.745 1.854 1.00 0.00 C ATOM 161 C CYS A 13 0.897 -5.582 2.486 1.00 0.00 C ATOM 162 O CYS A 13 1.357 -5.293 3.593 1.00 0.00 O ATOM 163 CB CYS A 13 0.364 -3.402 1.400 1.00 0.00 C ATOM 164 SG CYS A 13 -0.863 -2.286 0.647 1.00 0.00 S ATOM 0 H CYS A 13 -1.353 -3.597 3.176 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.598 -5.286 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.815 -2.903 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.163 -3.584 0.681 1.00 0.00 H new ATOM 169 N ILE A 14 1.336 -6.600 1.763 1.00 0.00 N ATOM 170 CA ILE A 14 2.405 -7.468 2.223 1.00 0.00 C ATOM 171 C ILE A 14 3.756 -6.796 1.984 1.00 0.00 C ATOM 172 O ILE A 14 4.687 -6.933 2.780 1.00 0.00 O ATOM 173 CB ILE A 14 2.357 -8.852 1.528 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.514 -9.740 2.001 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.376 -8.702 0.010 1.00 0.00 C ATOM 176 CD1 ILE A 14 3.471 -11.149 1.449 1.00 0.00 C ATOM 0 H ILE A 14 0.963 -6.846 0.846 1.00 0.00 H new ATOM 0 HA ILE A 14 2.269 -7.636 3.291 1.00 0.00 H new ATOM 0 HB ILE A 14 1.421 -9.336 1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.457 -9.276 1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.502 -9.786 3.090 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.342 -9.688 -0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.511 -8.121 -0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.289 -8.190 -0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.322 -11.715 1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.545 -11.633 1.759 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.515 -11.115 0.360 1.00 0.00 H new ATOM 188 N SER A 15 3.849 -6.050 0.887 1.00 0.00 N ATOM 189 CA SER A 15 5.071 -5.344 0.536 1.00 0.00 C ATOM 190 C SER A 15 5.228 -4.076 1.375 1.00 0.00 C ATOM 191 O SER A 15 6.205 -3.345 1.235 1.00 0.00 O ATOM 192 CB SER A 15 5.061 -4.992 -0.952 1.00 0.00 C ATOM 193 OG SER A 15 4.795 -6.139 -1.740 1.00 0.00 O ATOM 0 H SER A 15 3.085 -5.920 0.223 1.00 0.00 H new ATOM 0 HA SER A 15 5.918 -5.998 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.306 -4.230 -1.145 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.023 -4.566 -1.236 1.00 0.00 H new ATOM 0 HG SER A 15 3.990 -5.987 -2.277 1.00 0.00 H new ATOM 199 N GLY A 16 4.262 -3.828 2.255 1.00 0.00 N ATOM 200 CA GLY A 16 4.303 -2.655 3.115 1.00 0.00 C ATOM 201 C GLY A 16 5.567 -2.583 3.955 1.00 0.00 C ATOM 202 O GLY A 16 5.980 -1.506 4.383 1.00 0.00 O ATOM 0 H GLY A 16 3.445 -4.423 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.229 -1.757 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.435 -2.663 3.774 1.00 0.00 H new ATOM 206 N VAL A 17 6.179 -3.737 4.180 1.00 0.00 N ATOM 207 CA VAL A 17 7.399 -3.834 4.970 1.00 0.00 C ATOM 208 C VAL A 17 8.535 -3.015 4.363 1.00 0.00 C ATOM 209 O VAL A 17 9.444 -2.577 5.065 1.00 0.00 O ATOM 210 CB VAL A 17 7.845 -5.308 5.120 1.00 0.00 C ATOM 211 CG1 VAL A 17 9.014 -5.433 6.087 1.00 0.00 C ATOM 212 CG2 VAL A 17 6.680 -6.176 5.575 1.00 0.00 C ATOM 0 H VAL A 17 5.845 -4.631 3.821 1.00 0.00 H new ATOM 0 HA VAL A 17 7.171 -3.426 5.955 1.00 0.00 H new ATOM 0 HB VAL A 17 8.178 -5.658 4.143 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.305 -6.480 6.172 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.857 -4.851 5.716 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.718 -5.058 7.067 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.013 -7.209 5.675 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.314 -5.818 6.537 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.878 -6.123 4.839 1.00 0.00 H new ATOM 222 N ILE A 18 8.483 -2.813 3.057 1.00 0.00 N ATOM 223 CA ILE A 18 9.527 -2.048 2.371 1.00 0.00 C ATOM 224 C ILE A 18 9.318 -0.538 2.508 1.00 0.00 C ATOM 225 O ILE A 18 10.058 0.250 1.921 1.00 0.00 O ATOM 226 CB ILE A 18 9.645 -2.416 0.871 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.458 -1.867 0.073 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.749 -3.926 0.707 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.567 -2.100 -1.420 1.00 0.00 C ATOM 0 H ILE A 18 7.740 -3.161 2.450 1.00 0.00 H new ATOM 0 HA ILE A 18 10.459 -2.321 2.866 1.00 0.00 H new ATOM 0 HB ILE A 18 10.552 -1.957 0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.541 -2.330 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.371 -0.797 0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.831 -4.172 -0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.631 -4.289 1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.859 -4.399 1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.691 -1.684 -1.918 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.465 -1.613 -1.800 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.623 -3.170 -1.618 1.00 0.00 H new ATOM 241 N GLY A 19 8.323 -0.133 3.290 1.00 0.00 N ATOM 242 CA GLY A 19 8.076 1.283 3.480 1.00 0.00 C ATOM 243 C GLY A 19 6.692 1.703 3.042 1.00 0.00 C ATOM 244 O GLY A 19 6.207 2.770 3.425 1.00 0.00 O ATOM 0 H GLY A 19 7.688 -0.754 3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.209 1.532 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.817 1.854 2.921 1.00 0.00 H new ATOM 248 N CYS A 20 6.058 0.872 2.232 1.00 0.00 N ATOM 249 CA CYS A 20 4.720 1.166 1.736 1.00 0.00 C ATOM 250 C CYS A 20 3.721 1.230 2.889 1.00 0.00 C ATOM 251 O CYS A 20 3.595 0.295 3.675 1.00 0.00 O ATOM 252 CB CYS A 20 4.276 0.118 0.714 1.00 0.00 C ATOM 253 SG CYS A 20 5.459 -0.139 -0.650 1.00 0.00 S ATOM 0 H CYS A 20 6.446 -0.012 1.903 1.00 0.00 H new ATOM 0 HA CYS A 20 4.750 2.138 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.118 -0.830 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.315 0.418 0.296 1.00 0.00 H new ATOM 258 N SER A 21 3.020 2.344 2.980 1.00 0.00 N ATOM 259 CA SER A 21 2.036 2.554 4.027 1.00 0.00 C ATOM 260 C SER A 21 0.661 2.775 3.417 1.00 0.00 C ATOM 261 O SER A 21 0.543 3.380 2.348 1.00 0.00 O ATOM 262 CB SER A 21 2.425 3.764 4.868 1.00 0.00 C ATOM 263 OG SER A 21 3.782 3.688 5.273 1.00 0.00 O ATOM 0 H SER A 21 3.115 3.127 2.333 1.00 0.00 H new ATOM 0 HA SER A 21 2.004 1.669 4.662 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.264 4.677 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.783 3.822 5.747 1.00 0.00 H new ATOM 0 HG SER A 21 4.008 4.476 5.810 1.00 0.00 H new ATOM 269 N CYS A 22 -0.370 2.280 4.086 1.00 0.00 N ATOM 270 CA CYS A 22 -1.730 2.424 3.591 1.00 0.00 C ATOM 271 C CYS A 22 -2.155 3.884 3.520 1.00 0.00 C ATOM 272 O CYS A 22 -2.322 4.553 4.538 1.00 0.00 O ATOM 273 CB CYS A 22 -2.712 1.632 4.458 1.00 0.00 C ATOM 274 SG CYS A 22 -2.744 -0.150 4.091 1.00 0.00 S ATOM 0 H CYS A 22 -0.291 1.777 4.970 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.747 2.021 2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.451 1.773 5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.714 2.040 4.321 1.00 0.00 H new ATOM 279 N THR A 23 -2.340 4.356 2.300 1.00 0.00 N ATOM 280 CA THR A 23 -2.764 5.715 2.042 1.00 0.00 C ATOM 281 C THR A 23 -4.085 5.676 1.285 1.00 0.00 C ATOM 282 O THR A 23 -4.111 5.504 0.066 1.00 0.00 O ATOM 283 CB THR A 23 -1.708 6.475 1.216 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.400 6.202 1.740 1.00 0.00 O ATOM 285 CG2 THR A 23 -1.965 7.975 1.243 1.00 0.00 C ATOM 0 H THR A 23 -2.198 3.801 1.456 1.00 0.00 H new ATOM 0 HA THR A 23 -2.887 6.238 2.990 1.00 0.00 H new ATOM 0 HB THR A 23 -1.772 6.135 0.182 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.222 6.900 1.446 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.204 8.485 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.950 8.183 0.825 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.925 8.333 2.272 1.00 0.00 H new ATOM 293 N ASP A 24 -5.175 5.791 2.032 1.00 0.00 N ATOM 294 CA ASP A 24 -6.526 5.739 1.475 1.00 0.00 C ATOM 295 C ASP A 24 -6.707 4.524 0.563 1.00 0.00 C ATOM 296 O ASP A 24 -7.020 4.656 -0.624 1.00 0.00 O ATOM 297 CB ASP A 24 -6.893 7.018 0.721 1.00 0.00 C ATOM 298 CG ASP A 24 -8.371 7.047 0.374 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.137 6.245 0.961 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.773 7.847 -0.490 1.00 0.00 O ATOM 0 H ASP A 24 -5.150 5.923 3.043 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.204 5.646 2.324 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.643 7.887 1.330 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.301 7.088 -0.192 1.00 0.00 H new ATOM 305 N LYS A 25 -6.511 3.341 1.145 1.00 0.00 N ATOM 306 CA LYS A 25 -6.660 2.058 0.446 1.00 0.00 C ATOM 307 C LYS A 25 -5.487 1.742 -0.483 1.00 0.00 C ATOM 308 O LYS A 25 -5.395 0.632 -0.989 1.00 0.00 O ATOM 309 CB LYS A 25 -7.970 2.005 -0.357 1.00 0.00 C ATOM 310 CG LYS A 25 -9.211 2.352 0.453 1.00 0.00 C ATOM 311 CD LYS A 25 -10.439 2.525 -0.434 1.00 0.00 C ATOM 312 CE LYS A 25 -10.196 3.510 -1.578 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.852 4.880 -1.102 1.00 0.00 N ATOM 0 H LYS A 25 -6.242 3.242 2.124 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.680 1.300 1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.895 2.693 -1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.089 1.004 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.399 1.566 1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.034 3.271 1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.726 1.557 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.275 2.874 0.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.388 3.136 -2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.088 3.561 -2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.509 5.568 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.928 4.917 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.879 5.112 -1.386 1.00 0.00 H new ATOM 327 N VAL A 26 -4.594 2.694 -0.718 1.00 0.00 N ATOM 328 CA VAL A 26 -3.455 2.442 -1.604 1.00 0.00 C ATOM 329 C VAL A 26 -2.144 2.637 -0.856 1.00 0.00 C ATOM 330 O VAL A 26 -1.935 3.667 -0.230 1.00 0.00 O ATOM 331 CB VAL A 26 -3.477 3.361 -2.845 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.385 2.962 -3.828 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.841 3.330 -3.519 1.00 0.00 C ATOM 0 H VAL A 26 -4.630 3.632 -0.319 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.535 1.409 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.285 4.382 -2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.417 3.622 -4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.412 3.046 -3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.543 1.932 -4.149 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.831 3.985 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.068 2.311 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.602 3.671 -2.817 1.00 0.00 H new ATOM 343 N CYS A 27 -1.267 1.649 -0.901 1.00 0.00 N ATOM 344 CA CYS A 27 0.002 1.751 -0.195 1.00 0.00 C ATOM 345 C CYS A 27 1.039 2.568 -0.961 1.00 0.00 C ATOM 346 O CYS A 27 1.401 2.250 -2.098 1.00 0.00 O ATOM 347 CB CYS A 27 0.541 0.361 0.134 1.00 0.00 C ATOM 348 SG CYS A 27 -0.405 -0.481 1.444 1.00 0.00 S ATOM 0 H CYS A 27 -1.405 0.777 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.192 2.287 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.525 -0.251 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.583 0.446 0.444 1.00 0.00 H new ATOM 353 N TYR A 28 1.528 3.614 -0.306 1.00 0.00 N ATOM 354 CA TYR A 28 2.546 4.488 -0.873 1.00 0.00 C ATOM 355 C TYR A 28 3.856 4.279 -0.136 1.00 0.00 C ATOM 356 O TYR A 28 3.873 4.110 1.082 1.00 0.00 O ATOM 357 CB TYR A 28 2.165 5.966 -0.757 1.00 0.00 C ATOM 358 CG TYR A 28 1.022 6.429 -1.643 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.041 5.595 -1.959 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.010 7.722 -2.152 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.080 6.033 -2.757 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.025 8.167 -2.952 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.067 7.319 -3.250 1.00 0.00 C ATOM 364 OH TYR A 28 -2.101 7.756 -4.047 1.00 0.00 O ATOM 0 H TYR A 28 1.230 3.880 0.633 1.00 0.00 H new ATOM 0 HA TYR A 28 2.640 4.235 -1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.901 6.173 0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.044 6.567 -0.988 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.056 4.586 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.825 8.391 -1.918 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.899 5.370 -2.993 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.016 9.174 -3.341 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.940 8.686 -4.311 1.00 0.00 H new ATOM 374 N LEU A 29 4.942 4.328 -0.866 1.00 0.00 N ATOM 375 CA LEU A 29 6.265 4.178 -0.295 1.00 0.00 C ATOM 376 C LEU A 29 6.761 5.551 0.095 1.00 0.00 C ATOM 377 O LEU A 29 7.440 6.229 -0.682 1.00 0.00 O ATOM 378 CB LEU A 29 7.224 3.512 -1.289 1.00 0.00 C ATOM 379 CG LEU A 29 8.365 2.693 -0.668 1.00 0.00 C ATOM 380 CD1 LEU A 29 9.095 1.907 -1.744 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.343 3.586 0.082 1.00 0.00 C ATOM 0 H LEU A 29 4.938 4.473 -1.876 1.00 0.00 H new ATOM 0 HA LEU A 29 6.220 3.532 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.645 2.858 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.659 4.287 -1.920 1.00 0.00 H new ATOM 0 HG LEU A 29 7.926 1.997 0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.901 1.331 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.397 1.229 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.511 2.596 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.138 2.976 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.774 4.313 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.818 4.110 0.881 1.00 0.00 H new ATOM 393 N ASN A 30 6.359 5.964 1.287 1.00 0.00 N ATOM 394 CA ASN A 30 6.707 7.275 1.835 1.00 0.00 C ATOM 395 C ASN A 30 6.329 8.391 0.865 1.00 0.00 C ATOM 396 O ASN A 30 6.934 9.460 0.861 1.00 0.00 O ATOM 397 CB ASN A 30 8.204 7.357 2.159 1.00 0.00 C ATOM 398 CG ASN A 30 8.641 6.444 3.298 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.711 5.682 3.864 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.811 6.422 3.671 1.00 0.00 N flip ATOM 0 H ASN A 30 5.779 5.400 1.908 1.00 0.00 H new ATOM 0 HA ASN A 30 6.141 7.404 2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.773 7.104 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.454 8.386 2.415 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.502 7.019 3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.091 5.807 4.435 1.00 0.00 H new