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= -0.33 (180deg=-0.33) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00528 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 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0183 USER MOD Single : A 25 LYS NZ :NH3+ -135:sc= 0.538 (180deg=-2.63!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.504 7.991 0.150 1.00 0.00 N ATOM 2 CA GLY A 1 5.025 9.021 -0.745 1.00 0.00 C ATOM 3 C GLY A 1 4.709 8.507 -2.138 1.00 0.00 C ATOM 4 O GLY A 1 3.779 8.993 -2.780 1.00 0.00 O ATOM 0 H2 GLY A 1 5.701 8.406 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.129 9.474 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.776 9.808 -0.817 1.00 0.00 H new ATOM 8 N THR A 2 5.477 7.537 -2.623 1.00 0.00 N ATOM 9 CA THR A 2 5.246 7.004 -3.964 1.00 0.00 C ATOM 10 C THR A 2 4.486 5.682 -3.919 1.00 0.00 C ATOM 11 O THR A 2 4.968 4.716 -3.347 1.00 0.00 O ATOM 12 CB THR A 2 6.577 6.809 -4.717 1.00 0.00 C ATOM 13 OG1 THR A 2 7.536 6.175 -3.861 1.00 0.00 O ATOM 14 CG2 THR A 2 7.126 8.142 -5.201 1.00 0.00 C ATOM 0 H THR A 2 6.253 7.108 -2.119 1.00 0.00 H new ATOM 0 HA THR A 2 4.638 7.735 -4.497 1.00 0.00 H new ATOM 0 HB THR A 2 6.389 6.176 -5.584 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.378 6.053 -4.347 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.065 7.978 -5.729 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.407 8.608 -5.875 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.299 8.796 -4.346 1.00 0.00 H new ATOM 22 N PRO A 3 3.287 5.625 -4.528 1.00 0.00 N ATOM 23 CA PRO A 3 2.455 4.411 -4.554 1.00 0.00 C ATOM 24 C PRO A 3 3.238 3.165 -4.964 1.00 0.00 C ATOM 25 O PRO A 3 4.007 3.191 -5.923 1.00 0.00 O ATOM 26 CB PRO A 3 1.388 4.740 -5.597 1.00 0.00 C ATOM 27 CG PRO A 3 1.267 6.224 -5.553 1.00 0.00 C ATOM 28 CD PRO A 3 2.645 6.745 -5.242 1.00 0.00 C ATOM 0 HA PRO A 3 2.054 4.174 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.682 4.395 -6.588 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.440 4.257 -5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.908 6.614 -6.505 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.552 6.535 -4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.189 7.006 -6.150 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.604 7.643 -4.625 1.00 0.00 H new ATOM 36 N CYS A 4 3.039 2.078 -4.224 1.00 0.00 N ATOM 37 CA CYS A 4 3.735 0.819 -4.492 1.00 0.00 C ATOM 38 C CYS A 4 3.046 0.023 -5.595 1.00 0.00 C ATOM 39 O CYS A 4 3.257 -1.180 -5.726 1.00 0.00 O ATOM 40 CB CYS A 4 3.802 -0.019 -3.214 1.00 0.00 C ATOM 41 SG CYS A 4 4.471 0.884 -1.782 1.00 0.00 S ATOM 0 H CYS A 4 2.399 2.042 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 4 4.744 1.058 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.801 -0.377 -2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.419 -0.898 -3.399 1.00 0.00 H new ATOM 46 N GLY A 5 2.232 0.708 -6.388 1.00 0.00 N ATOM 47 CA GLY A 5 1.525 0.063 -7.478 1.00 0.00 C ATOM 48 C GLY A 5 0.540 -0.988 -7.002 1.00 0.00 C ATOM 49 O GLY A 5 0.257 -1.941 -7.721 1.00 0.00 O ATOM 0 H GLY A 5 2.048 1.707 -6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.992 0.818 -8.056 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.248 -0.401 -8.149 1.00 0.00 H new ATOM 53 N GLU A 6 0.011 -0.802 -5.799 1.00 0.00 N ATOM 54 CA GLU A 6 -0.956 -1.733 -5.234 1.00 0.00 C ATOM 55 C GLU A 6 -1.817 -1.025 -4.191 1.00 0.00 C ATOM 56 O GLU A 6 -1.399 -0.026 -3.593 1.00 0.00 O ATOM 57 CB GLU A 6 -0.260 -2.960 -4.625 1.00 0.00 C ATOM 58 CG GLU A 6 -1.231 -4.017 -4.111 1.00 0.00 C ATOM 59 CD GLU A 6 -2.303 -4.376 -5.128 1.00 0.00 C ATOM 60 OE1 GLU A 6 -1.976 -5.041 -6.131 1.00 0.00 O ATOM 61 OE2 GLU A 6 -3.473 -3.959 -4.933 1.00 0.00 O ATOM 0 H GLU A 6 0.237 -0.012 -5.195 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.600 -2.087 -6.039 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.390 -3.409 -5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.379 -2.635 -3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.675 -4.915 -3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.707 -3.654 -3.200 1.00 0.00 H new ATOM 68 N SER A 7 -3.020 -1.533 -4.007 1.00 0.00 N ATOM 69 CA SER A 7 -3.969 -0.971 -3.075 1.00 0.00 C ATOM 70 C SER A 7 -4.013 -1.744 -1.758 1.00 0.00 C ATOM 71 O SER A 7 -3.277 -2.705 -1.554 1.00 0.00 O ATOM 72 CB SER A 7 -5.359 -0.956 -3.715 1.00 0.00 C ATOM 73 OG SER A 7 -5.729 -2.246 -4.183 1.00 0.00 O ATOM 0 H SER A 7 -3.366 -2.353 -4.505 1.00 0.00 H new ATOM 0 HA SER A 7 -3.648 0.045 -2.844 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.092 -0.607 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.372 -0.249 -4.545 1.00 0.00 H new ATOM 0 HG SER A 7 -6.622 -2.205 -4.585 1.00 0.00 H new ATOM 79 N CYS A 8 -4.899 -1.308 -0.879 1.00 0.00 N ATOM 80 CA CYS A 8 -5.088 -1.936 0.421 1.00 0.00 C ATOM 81 C CYS A 8 -6.528 -1.724 0.873 1.00 0.00 C ATOM 82 O CYS A 8 -6.793 -1.350 2.012 1.00 0.00 O ATOM 83 CB CYS A 8 -4.105 -1.358 1.446 1.00 0.00 C ATOM 84 SG CYS A 8 -4.086 0.464 1.527 1.00 0.00 S ATOM 0 H CYS A 8 -5.509 -0.508 -1.045 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.892 -3.005 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.354 -1.751 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.101 -1.709 1.207 1.00 0.00 H new ATOM 89 N VAL A 9 -7.455 -1.949 -0.054 1.00 0.00 N ATOM 90 CA VAL A 9 -8.878 -1.767 0.208 1.00 0.00 C ATOM 91 C VAL A 9 -9.391 -2.768 1.237 1.00 0.00 C ATOM 92 O VAL A 9 -10.202 -2.435 2.098 1.00 0.00 O ATOM 93 CB VAL A 9 -9.701 -1.898 -1.085 1.00 0.00 C ATOM 94 CG1 VAL A 9 -11.128 -1.413 -0.874 1.00 0.00 C ATOM 95 CG2 VAL A 9 -9.039 -1.145 -2.229 1.00 0.00 C ATOM 0 H VAL A 9 -7.242 -2.261 -1.002 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.999 -0.761 0.609 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.739 -2.954 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.689 -1.516 -1.803 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.603 -2.009 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.115 -0.366 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.640 -1.253 -3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.958 -0.089 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.044 -1.553 -2.405 1.00 0.00 H new ATOM 105 N TYR A 10 -8.908 -3.992 1.137 1.00 0.00 N ATOM 106 CA TYR A 10 -9.307 -5.051 2.059 1.00 0.00 C ATOM 107 C TYR A 10 -8.083 -5.728 2.654 1.00 0.00 C ATOM 108 O TYR A 10 -7.997 -5.932 3.862 1.00 0.00 O ATOM 109 CB TYR A 10 -10.179 -6.102 1.357 1.00 0.00 C ATOM 110 CG TYR A 10 -11.598 -5.653 1.077 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.884 -4.769 0.044 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.653 -6.116 1.852 1.00 0.00 C ATOM 113 CE1 TYR A 10 -13.180 -4.361 -0.208 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.951 -5.714 1.607 1.00 0.00 C ATOM 115 CZ TYR A 10 -14.209 -4.836 0.575 1.00 0.00 C ATOM 116 OH TYR A 10 -15.500 -4.431 0.328 1.00 0.00 O ATOM 0 H TYR A 10 -8.237 -4.283 0.426 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.890 -4.589 2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.706 -6.378 0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.210 -7.001 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.080 -4.394 -0.572 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.455 -6.803 2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.385 -3.673 -1.015 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.759 -6.085 2.220 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.105 -4.859 0.969 1.00 0.00 H new ATOM 126 N ILE A 11 -7.138 -6.076 1.797 1.00 0.00 N ATOM 127 CA ILE A 11 -5.920 -6.730 2.237 1.00 0.00 C ATOM 128 C ILE A 11 -4.739 -5.761 2.167 1.00 0.00 C ATOM 129 O ILE A 11 -4.457 -5.187 1.116 1.00 0.00 O ATOM 130 CB ILE A 11 -5.631 -8.000 1.388 1.00 0.00 C ATOM 131 CG1 ILE A 11 -4.319 -8.668 1.813 1.00 0.00 C ATOM 132 CG2 ILE A 11 -5.607 -7.675 -0.101 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.392 -9.347 3.165 1.00 0.00 C ATOM 0 H ILE A 11 -7.192 -5.916 0.791 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.057 -7.040 3.273 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.443 -8.704 1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.036 -9.405 1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.530 -7.917 1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.403 -8.583 -0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.573 -7.270 -0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.828 -6.939 -0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.427 -9.797 3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.643 -8.611 3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.158 -10.122 3.142 1.00 0.00 H new ATOM 145 N PRO A 12 -4.040 -5.551 3.292 1.00 0.00 N ATOM 146 CA PRO A 12 -2.897 -4.650 3.344 1.00 0.00 C ATOM 147 C PRO A 12 -1.685 -5.246 2.643 1.00 0.00 C ATOM 148 O PRO A 12 -1.544 -6.467 2.547 1.00 0.00 O ATOM 149 CB PRO A 12 -2.608 -4.475 4.837 1.00 0.00 C ATOM 150 CG PRO A 12 -3.731 -5.153 5.556 1.00 0.00 C ATOM 151 CD PRO A 12 -4.306 -6.159 4.598 1.00 0.00 C ATOM 0 HA PRO A 12 -3.108 -3.707 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.649 -4.919 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.555 -3.419 5.103 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.373 -5.641 6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.488 -4.431 5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.825 -7.132 4.697 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.372 -6.312 4.764 1.00 0.00 H new ATOM 159 N CYS A 13 -0.818 -4.381 2.154 1.00 0.00 N ATOM 160 CA CYS A 13 0.381 -4.815 1.457 1.00 0.00 C ATOM 161 C CYS A 13 1.344 -5.517 2.406 1.00 0.00 C ATOM 162 O CYS A 13 1.846 -4.917 3.356 1.00 0.00 O ATOM 163 CB CYS A 13 1.063 -3.619 0.796 1.00 0.00 C ATOM 164 SG CYS A 13 0.061 -2.849 -0.515 1.00 0.00 S ATOM 0 H CYS A 13 -0.921 -3.369 2.226 1.00 0.00 H new ATOM 0 HA CYS A 13 0.089 -5.529 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.288 -2.872 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.015 -3.941 0.374 1.00 0.00 H new ATOM 169 N ILE A 14 1.591 -6.796 2.134 1.00 0.00 N ATOM 170 CA ILE A 14 2.487 -7.606 2.951 1.00 0.00 C ATOM 171 C ILE A 14 3.903 -7.039 2.918 1.00 0.00 C ATOM 172 O ILE A 14 4.596 -6.998 3.933 1.00 0.00 O ATOM 173 CB ILE A 14 2.508 -9.075 2.468 1.00 0.00 C ATOM 174 CG1 ILE A 14 1.086 -9.652 2.442 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.413 -9.926 3.353 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.391 -9.638 3.789 1.00 0.00 C ATOM 0 H ILE A 14 1.178 -7.296 1.347 1.00 0.00 H new ATOM 0 HA ILE A 14 2.113 -7.580 3.974 1.00 0.00 H new ATOM 0 HB ILE A 14 2.909 -9.094 1.455 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.487 -9.084 1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.128 -10.678 2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.411 -10.955 2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.429 -9.532 3.320 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.047 -9.900 4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.608 -10.062 3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.966 -10.230 4.501 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.315 -8.612 4.149 1.00 0.00 H new ATOM 188 N SER A 15 4.324 -6.591 1.741 1.00 0.00 N ATOM 189 CA SER A 15 5.653 -6.019 1.564 1.00 0.00 C ATOM 190 C SER A 15 5.732 -4.595 2.129 1.00 0.00 C ATOM 191 O SER A 15 6.624 -3.829 1.775 1.00 0.00 O ATOM 192 CB SER A 15 6.007 -6.011 0.078 1.00 0.00 C ATOM 193 OG SER A 15 5.707 -7.263 -0.516 1.00 0.00 O ATOM 0 H SER A 15 3.761 -6.613 0.891 1.00 0.00 H new ATOM 0 HA SER A 15 6.367 -6.634 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.453 -5.221 -0.429 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.067 -5.788 -0.047 1.00 0.00 H new ATOM 0 HG SER A 15 5.939 -7.237 -1.468 1.00 0.00 H new ATOM 199 N GLY A 16 4.804 -4.256 3.021 1.00 0.00 N ATOM 200 CA GLY A 16 4.784 -2.937 3.633 1.00 0.00 C ATOM 201 C GLY A 16 6.068 -2.609 4.370 1.00 0.00 C ATOM 202 O GLY A 16 6.382 -1.444 4.600 1.00 0.00 O ATOM 0 H GLY A 16 4.058 -4.878 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.612 -2.187 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.947 -2.877 4.328 1.00 0.00 H new ATOM 206 N VAL A 17 6.813 -3.646 4.732 1.00 0.00 N ATOM 207 CA VAL A 17 8.073 -3.488 5.446 1.00 0.00 C ATOM 208 C VAL A 17 9.097 -2.697 4.638 1.00 0.00 C ATOM 209 O VAL A 17 10.054 -2.162 5.193 1.00 0.00 O ATOM 210 CB VAL A 17 8.675 -4.854 5.843 1.00 0.00 C ATOM 211 CG1 VAL A 17 7.771 -5.569 6.835 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.912 -5.722 4.613 1.00 0.00 C ATOM 0 H VAL A 17 6.562 -4.616 4.540 1.00 0.00 H new ATOM 0 HA VAL A 17 7.840 -2.926 6.350 1.00 0.00 H new ATOM 0 HB VAL A 17 9.638 -4.673 6.321 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.212 -6.529 7.103 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.660 -4.959 7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.793 -5.732 6.383 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.336 -6.678 4.919 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.965 -5.892 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.604 -5.217 3.939 1.00 0.00 H new ATOM 222 N ILE A 18 8.895 -2.623 3.331 1.00 0.00 N ATOM 223 CA ILE A 18 9.818 -1.888 2.465 1.00 0.00 C ATOM 224 C ILE A 18 9.498 -0.392 2.454 1.00 0.00 C ATOM 225 O ILE A 18 10.150 0.386 1.757 1.00 0.00 O ATOM 226 CB ILE A 18 9.817 -2.419 1.012 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.503 -2.077 0.302 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.059 -3.923 1.001 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.465 -2.501 -1.151 1.00 0.00 C ATOM 0 H ILE A 18 8.110 -3.057 2.846 1.00 0.00 H new ATOM 0 HA ILE A 18 10.812 -2.045 2.884 1.00 0.00 H new ATOM 0 HB ILE A 18 10.626 -1.931 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.679 -2.555 0.832 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.338 -1.001 0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.056 -4.285 -0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.024 -4.140 1.459 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.270 -4.423 1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.504 -2.225 -1.585 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.266 -2.003 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.597 -3.581 -1.218 1.00 0.00 H new ATOM 241 N GLY A 19 8.497 0.008 3.229 1.00 0.00 N ATOM 242 CA GLY A 19 8.123 1.407 3.287 1.00 0.00 C ATOM 243 C GLY A 19 6.678 1.629 2.900 1.00 0.00 C ATOM 244 O GLY A 19 6.105 2.684 3.176 1.00 0.00 O ATOM 0 H GLY A 19 7.939 -0.611 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.289 1.784 4.296 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.768 1.981 2.622 1.00 0.00 H new ATOM 248 N CYS A 20 6.094 0.635 2.251 1.00 0.00 N ATOM 249 CA CYS A 20 4.709 0.718 1.813 1.00 0.00 C ATOM 250 C CYS A 20 3.755 0.779 2.998 1.00 0.00 C ATOM 251 O CYS A 20 3.746 -0.095 3.860 1.00 0.00 O ATOM 252 CB CYS A 20 4.345 -0.468 0.925 1.00 0.00 C ATOM 253 SG CYS A 20 5.303 -0.559 -0.620 1.00 0.00 S ATOM 0 H CYS A 20 6.559 -0.242 2.015 1.00 0.00 H new ATOM 0 HA CYS A 20 4.609 1.638 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.495 -1.389 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.284 -0.413 0.680 1.00 0.00 H new ATOM 258 N SER A 21 2.947 1.815 3.014 1.00 0.00 N ATOM 259 CA SER A 21 1.968 2.025 4.061 1.00 0.00 C ATOM 260 C SER A 21 0.605 2.258 3.433 1.00 0.00 C ATOM 261 O SER A 21 0.503 2.894 2.384 1.00 0.00 O ATOM 262 CB SER A 21 2.363 3.226 4.916 1.00 0.00 C ATOM 263 OG SER A 21 3.690 3.094 5.397 1.00 0.00 O ATOM 0 H SER A 21 2.949 2.541 2.297 1.00 0.00 H new ATOM 0 HA SER A 21 1.927 1.143 4.700 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.275 4.140 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.676 3.320 5.757 1.00 0.00 H new ATOM 0 HG SER A 21 3.920 3.876 5.940 1.00 0.00 H new ATOM 269 N CYS A 22 -0.434 1.736 4.059 1.00 0.00 N ATOM 270 CA CYS A 22 -1.779 1.895 3.537 1.00 0.00 C ATOM 271 C CYS A 22 -2.267 3.323 3.752 1.00 0.00 C ATOM 272 O CYS A 22 -2.262 3.831 4.874 1.00 0.00 O ATOM 273 CB CYS A 22 -2.733 0.902 4.206 1.00 0.00 C ATOM 274 SG CYS A 22 -4.408 0.878 3.488 1.00 0.00 S ATOM 0 H CYS A 22 -0.373 1.201 4.925 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.760 1.691 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.306 -0.098 4.137 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.807 1.144 5.266 1.00 0.00 H new ATOM 279 N THR A 23 -2.676 3.970 2.673 1.00 0.00 N ATOM 280 CA THR A 23 -3.163 5.336 2.729 1.00 0.00 C ATOM 281 C THR A 23 -4.190 5.562 1.627 1.00 0.00 C ATOM 282 O THR A 23 -3.911 5.330 0.456 1.00 0.00 O ATOM 283 CB THR A 23 -2.008 6.349 2.576 1.00 0.00 C ATOM 284 OG1 THR A 23 -1.007 6.100 3.572 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.510 7.780 2.710 1.00 0.00 C ATOM 0 H THR A 23 -2.679 3.564 1.737 1.00 0.00 H new ATOM 0 HA THR A 23 -3.626 5.491 3.703 1.00 0.00 H new ATOM 0 HB THR A 23 -1.580 6.225 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.276 6.744 3.469 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.674 8.471 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.252 7.979 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.964 7.916 3.692 1.00 0.00 H new ATOM 293 N ASP A 24 -5.382 5.995 2.016 1.00 0.00 N ATOM 294 CA ASP A 24 -6.468 6.239 1.070 1.00 0.00 C ATOM 295 C ASP A 24 -6.692 5.025 0.168 1.00 0.00 C ATOM 296 O ASP A 24 -6.659 5.128 -1.051 1.00 0.00 O ATOM 297 CB ASP A 24 -6.206 7.492 0.223 1.00 0.00 C ATOM 298 CG ASP A 24 -7.394 7.853 -0.656 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.504 7.326 -0.414 1.00 0.00 O ATOM 300 OD2 ASP A 24 -7.224 8.648 -1.597 1.00 0.00 O ATOM 0 H ASP A 24 -5.624 6.186 2.988 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.373 6.410 1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.975 8.330 0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.330 7.327 -0.404 1.00 0.00 H new ATOM 305 N LYS A 25 -6.914 3.881 0.803 1.00 0.00 N ATOM 306 CA LYS A 25 -7.173 2.597 0.131 1.00 0.00 C ATOM 307 C LYS A 25 -6.028 2.130 -0.790 1.00 0.00 C ATOM 308 O LYS A 25 -6.148 1.099 -1.456 1.00 0.00 O ATOM 309 CB LYS A 25 -8.551 2.645 -0.591 1.00 0.00 C ATOM 310 CG LYS A 25 -8.550 2.466 -2.116 1.00 0.00 C ATOM 311 CD LYS A 25 -8.302 3.773 -2.857 1.00 0.00 C ATOM 312 CE LYS A 25 -9.337 4.834 -2.502 1.00 0.00 C ATOM 313 NZ LYS A 25 -8.835 6.211 -2.767 1.00 0.00 N ATOM 0 H LYS A 25 -6.921 3.810 1.820 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.215 1.830 0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.185 1.870 -0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.019 3.603 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.782 1.744 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.507 2.050 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.306 4.143 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.323 3.591 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.246 4.662 -3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.605 4.742 -1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.066 6.826 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.804 6.185 -2.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.284 6.585 -3.627 1.00 0.00 H new ATOM 327 N VAL A 26 -4.906 2.843 -0.803 1.00 0.00 N ATOM 328 CA VAL A 26 -3.768 2.437 -1.635 1.00 0.00 C ATOM 329 C VAL A 26 -2.444 2.510 -0.873 1.00 0.00 C ATOM 330 O VAL A 26 -2.253 3.365 -0.016 1.00 0.00 O ATOM 331 CB VAL A 26 -3.666 3.255 -2.945 1.00 0.00 C ATOM 332 CG1 VAL A 26 -4.654 2.740 -3.980 1.00 0.00 C ATOM 333 CG2 VAL A 26 -3.904 4.734 -2.689 1.00 0.00 C ATOM 0 H VAL A 26 -4.757 3.692 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.958 1.397 -1.902 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.655 3.132 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.565 3.329 -4.893 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.438 1.695 -4.201 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.668 2.826 -3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.826 5.283 -3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.899 4.875 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.157 5.107 -1.988 1.00 0.00 H new ATOM 343 N CYS A 27 -1.536 1.588 -1.167 1.00 0.00 N ATOM 344 CA CYS A 27 -0.245 1.556 -0.483 1.00 0.00 C ATOM 345 C CYS A 27 0.752 2.554 -1.072 1.00 0.00 C ATOM 346 O CYS A 27 1.043 2.525 -2.271 1.00 0.00 O ATOM 347 CB CYS A 27 0.360 0.154 -0.540 1.00 0.00 C ATOM 348 SG CYS A 27 -0.613 -1.124 0.314 1.00 0.00 S ATOM 0 H CYS A 27 -1.665 0.858 -1.867 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.436 1.838 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.478 -0.135 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.358 0.185 -0.103 1.00 0.00 H new ATOM 353 N TYR A 28 1.312 3.400 -0.213 1.00 0.00 N ATOM 354 CA TYR A 28 2.318 4.368 -0.633 1.00 0.00 C ATOM 355 C TYR A 28 3.657 4.008 -0.020 1.00 0.00 C ATOM 356 O TYR A 28 3.730 3.588 1.128 1.00 0.00 O ATOM 357 CB TYR A 28 1.978 5.799 -0.214 1.00 0.00 C ATOM 358 CG TYR A 28 0.820 6.428 -0.954 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.484 6.009 -0.743 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.041 7.452 -1.864 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.536 6.594 -1.419 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.005 8.042 -2.545 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.291 7.610 -2.318 1.00 0.00 C ATOM 364 OH TYR A 28 -2.337 8.193 -2.995 1.00 0.00 O ATOM 0 H TYR A 28 1.085 3.434 0.781 1.00 0.00 H new ATOM 0 HA TYR A 28 2.351 4.329 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.753 5.805 0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.861 6.422 -0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.680 5.213 -0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.050 7.794 -2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.547 6.257 -1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.185 8.837 -3.251 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.993 8.893 -3.589 1.00 0.00 H new ATOM 374 N LEU A 29 4.707 4.205 -0.778 1.00 0.00 N ATOM 375 CA LEU A 29 6.053 3.938 -0.320 1.00 0.00 C ATOM 376 C LEU A 29 6.706 5.267 -0.012 1.00 0.00 C ATOM 377 O LEU A 29 7.313 5.894 -0.885 1.00 0.00 O ATOM 378 CB LEU A 29 6.851 3.169 -1.383 1.00 0.00 C ATOM 379 CG LEU A 29 8.010 2.307 -0.864 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.516 1.388 -1.963 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.150 3.170 -0.341 1.00 0.00 C ATOM 0 H LEU A 29 4.655 4.556 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 29 6.030 3.314 0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.162 2.525 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.251 3.888 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 29 7.634 1.704 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.338 0.782 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.707 0.736 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.866 1.986 -2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.955 2.530 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.523 3.805 -1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.789 3.794 0.477 1.00 0.00 H new ATOM 393 N ASN A 30 6.528 5.704 1.227 1.00 0.00 N ATOM 394 CA ASN A 30 7.064 6.981 1.701 1.00 0.00 C ATOM 395 C ASN A 30 6.661 8.129 0.780 1.00 0.00 C ATOM 396 O ASN A 30 7.380 9.117 0.648 1.00 0.00 O ATOM 397 CB ASN A 30 8.587 6.915 1.820 1.00 0.00 C ATOM 398 CG ASN A 30 9.044 5.996 2.937 1.00 0.00 C ATOM 399 OD1 ASN A 30 9.760 4.938 2.583 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 8.752 6.228 4.107 1.00 0.00 N flip ATOM 0 H ASN A 30 6.008 5.186 1.935 1.00 0.00 H new ATOM 0 HA ASN A 30 6.640 7.170 2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.007 6.570 0.875 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.978 7.917 1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.199 7.053 4.341 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.062 5.596 4.845 1.00 0.00 H new