USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot 180:sc= 0.0702 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.0651 X(o=0.0051,f=-0.13) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0515 USER MOD Single : A 14 ASN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0169 USER MOD Single : A 21 SER OG : rot -53:sc= 0.0287 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00569 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.999 7.203 6.976 1.00 0.00 N ATOM 2 CA GLY A 1 -4.935 8.173 7.087 1.00 0.00 C ATOM 3 C GLY A 1 -4.704 8.869 5.771 1.00 0.00 C ATOM 4 O GLY A 1 -5.413 9.821 5.434 1.00 0.00 O ATOM 0 H2 GLY A 1 -6.140 6.736 7.894 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.185 8.907 7.853 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.018 7.678 7.407 1.00 0.00 H new ATOM 8 N GLY A 2 -3.767 8.358 5.008 1.00 0.00 N ATOM 9 CA GLY A 2 -3.460 8.908 3.717 1.00 0.00 C ATOM 10 C GLY A 2 -3.539 7.841 2.652 1.00 0.00 C ATOM 11 O GLY A 2 -2.843 7.905 1.629 1.00 0.00 O ATOM 0 H GLY A 2 -3.199 7.551 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.156 9.714 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.461 9.344 3.730 1.00 0.00 H new ATOM 15 N GLY A 3 -4.335 6.834 2.925 1.00 0.00 N ATOM 16 CA GLY A 3 -4.544 5.748 2.007 1.00 0.00 C ATOM 17 C GLY A 3 -4.729 4.471 2.776 1.00 0.00 C ATOM 18 O GLY A 3 -5.833 4.164 3.224 1.00 0.00 O ATOM 0 H GLY A 3 -4.857 6.748 3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.421 5.943 1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.692 5.659 1.333 1.00 0.00 H new ATOM 22 N CYS A 4 -3.660 3.757 2.945 1.00 0.00 N ATOM 23 CA CYS A 4 -3.614 2.569 3.763 1.00 0.00 C ATOM 24 C CYS A 4 -2.412 2.690 4.660 1.00 0.00 C ATOM 25 O CYS A 4 -1.425 3.328 4.282 1.00 0.00 O ATOM 26 CB CYS A 4 -3.494 1.279 2.915 1.00 0.00 C ATOM 27 SG CYS A 4 -4.998 0.762 2.020 1.00 0.00 S ATOM 0 H CYS A 4 -2.767 3.985 2.509 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.541 2.492 4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.694 1.420 2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.189 0.464 3.572 1.00 0.00 H new ATOM 32 N GLY A 5 -2.462 2.082 5.825 1.00 0.00 N ATOM 33 CA GLY A 5 -1.328 2.122 6.735 1.00 0.00 C ATOM 34 C GLY A 5 -0.396 0.971 6.456 1.00 0.00 C ATOM 35 O GLY A 5 0.443 0.599 7.276 1.00 0.00 O ATOM 0 H GLY A 5 -3.267 1.557 6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.795 3.066 6.623 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.678 2.074 7.766 1.00 0.00 H new ATOM 39 N GLU A 6 -0.580 0.403 5.302 1.00 0.00 N ATOM 40 CA GLU A 6 0.170 -0.710 4.823 1.00 0.00 C ATOM 41 C GLU A 6 1.361 -0.232 4.032 1.00 0.00 C ATOM 42 O GLU A 6 1.323 0.846 3.421 1.00 0.00 O ATOM 43 CB GLU A 6 -0.730 -1.548 3.937 1.00 0.00 C ATOM 44 CG GLU A 6 -1.757 -2.341 4.670 1.00 0.00 C ATOM 45 CD GLU A 6 -1.167 -3.569 5.274 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.593 -3.506 6.369 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.270 -4.634 4.636 1.00 0.00 O ATOM 0 H GLU A 6 -1.290 0.720 4.642 1.00 0.00 H new ATOM 0 HA GLU A 6 0.529 -1.303 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.235 -0.891 3.229 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.111 -2.230 3.354 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.203 -1.727 5.453 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.560 -2.619 3.987 1.00 0.00 H new ATOM 54 N THR A 7 2.387 -1.005 4.026 1.00 0.00 N ATOM 55 CA THR A 7 3.526 -0.741 3.246 1.00 0.00 C ATOM 56 C THR A 7 3.825 -1.971 2.397 1.00 0.00 C ATOM 57 O THR A 7 3.461 -3.095 2.779 1.00 0.00 O ATOM 58 CB THR A 7 4.705 -0.396 4.134 1.00 0.00 C ATOM 59 OG1 THR A 7 4.807 -1.348 5.214 1.00 0.00 O ATOM 60 CG2 THR A 7 4.603 1.016 4.683 1.00 0.00 C ATOM 0 H THR A 7 2.452 -1.859 4.580 1.00 0.00 H new ATOM 0 HA THR A 7 3.344 0.114 2.595 1.00 0.00 H new ATOM 0 HB THR A 7 5.607 -0.446 3.524 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.572 -1.118 5.781 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.467 1.224 5.314 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.578 1.727 3.857 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.691 1.112 5.272 1.00 0.00 H new ATOM 68 N CYS A 8 4.436 -1.781 1.264 1.00 0.00 N ATOM 69 CA CYS A 8 4.682 -2.867 0.362 1.00 0.00 C ATOM 70 C CYS A 8 6.107 -2.884 -0.075 1.00 0.00 C ATOM 71 O CYS A 8 6.423 -3.269 -1.199 1.00 0.00 O ATOM 72 CB CYS A 8 3.771 -2.749 -0.825 1.00 0.00 C ATOM 73 SG CYS A 8 3.883 -1.189 -1.751 1.00 0.00 S ATOM 0 H CYS A 8 4.776 -0.875 0.941 1.00 0.00 H new ATOM 0 HA CYS A 8 4.480 -3.805 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.985 -3.572 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.743 -2.876 -0.485 1.00 0.00 H new ATOM 78 N VAL A 9 6.973 -2.560 0.853 1.00 0.00 N ATOM 79 CA VAL A 9 8.413 -2.489 0.604 1.00 0.00 C ATOM 80 C VAL A 9 8.921 -3.843 0.107 1.00 0.00 C ATOM 81 O VAL A 9 9.734 -3.910 -0.813 1.00 0.00 O ATOM 82 CB VAL A 9 9.207 -2.080 1.874 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.682 -1.853 1.554 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.605 -0.847 2.515 1.00 0.00 C ATOM 0 H VAL A 9 6.709 -2.335 1.812 1.00 0.00 H new ATOM 0 HA VAL A 9 8.574 -1.722 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 9 9.139 -2.903 2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.212 -1.568 2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.113 -2.771 1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.776 -1.058 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.179 -0.581 3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.629 -0.020 1.806 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.573 -1.052 2.799 1.00 0.00 H new ATOM 94 N GLY A 10 8.360 -4.908 0.671 1.00 0.00 N ATOM 95 CA GLY A 10 8.741 -6.255 0.303 1.00 0.00 C ATOM 96 C GLY A 10 8.109 -6.734 -0.998 1.00 0.00 C ATOM 97 O GLY A 10 8.306 -7.882 -1.397 1.00 0.00 O ATOM 0 H GLY A 10 7.636 -4.857 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.826 -6.304 0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.459 -6.936 1.106 1.00 0.00 H new ATOM 101 N GLY A 11 7.336 -5.884 -1.650 1.00 0.00 N ATOM 102 CA GLY A 11 6.770 -6.256 -2.921 1.00 0.00 C ATOM 103 C GLY A 11 5.264 -6.139 -2.986 1.00 0.00 C ATOM 104 O GLY A 11 4.711 -5.895 -4.061 1.00 0.00 O ATOM 0 H GLY A 11 7.093 -4.949 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.206 -5.628 -3.698 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.054 -7.284 -3.146 1.00 0.00 H new ATOM 108 N THR A 12 4.592 -6.298 -1.866 1.00 0.00 N ATOM 109 CA THR A 12 3.166 -6.274 -1.852 1.00 0.00 C ATOM 110 C THR A 12 2.686 -5.922 -0.465 1.00 0.00 C ATOM 111 O THR A 12 3.487 -5.808 0.479 1.00 0.00 O ATOM 112 CB THR A 12 2.563 -7.636 -2.322 1.00 0.00 C ATOM 113 OG1 THR A 12 1.130 -7.569 -2.430 1.00 0.00 O ATOM 114 CG2 THR A 12 2.960 -8.782 -1.398 1.00 0.00 C ATOM 0 H THR A 12 5.024 -6.445 -0.954 1.00 0.00 H new ATOM 0 HA THR A 12 2.824 -5.515 -2.556 1.00 0.00 H new ATOM 0 HB THR A 12 2.978 -7.834 -3.310 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.783 -8.436 -2.728 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.520 -9.711 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.046 -8.877 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.599 -8.579 -0.390 1.00 0.00 H new ATOM 122 N CYS A 13 1.429 -5.727 -0.363 1.00 0.00 N ATOM 123 CA CYS A 13 0.779 -5.352 0.872 1.00 0.00 C ATOM 124 C CYS A 13 0.181 -6.607 1.495 1.00 0.00 C ATOM 125 O CYS A 13 0.049 -7.627 0.815 1.00 0.00 O ATOM 126 CB CYS A 13 -0.338 -4.344 0.580 1.00 0.00 C ATOM 127 SG CYS A 13 0.172 -2.920 -0.451 1.00 0.00 S ATOM 0 H CYS A 13 0.786 -5.822 -1.149 1.00 0.00 H new ATOM 0 HA CYS A 13 1.498 -4.896 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.156 -4.863 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.728 -3.969 1.526 1.00 0.00 H new ATOM 132 N ASN A 14 -0.176 -6.552 2.764 1.00 0.00 N ATOM 133 CA ASN A 14 -0.780 -7.710 3.427 1.00 0.00 C ATOM 134 C ASN A 14 -2.250 -7.668 3.143 1.00 0.00 C ATOM 135 O ASN A 14 -2.891 -8.681 2.861 1.00 0.00 O ATOM 136 CB ASN A 14 -0.589 -7.652 4.949 1.00 0.00 C ATOM 137 CG ASN A 14 0.824 -7.361 5.366 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.652 -8.268 5.500 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.105 -6.103 5.621 1.00 0.00 N ATOM 0 H ASN A 14 -0.063 -5.731 3.358 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.308 -8.620 3.056 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.246 -6.885 5.360 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.899 -8.603 5.382 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.037 -5.844 5.943 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.391 -5.386 5.497 1.00 0.00 H new ATOM 146 N THR A 15 -2.773 -6.478 3.228 1.00 0.00 N ATOM 147 CA THR A 15 -4.139 -6.200 2.949 1.00 0.00 C ATOM 148 C THR A 15 -4.332 -6.157 1.420 1.00 0.00 C ATOM 149 O THR A 15 -3.800 -5.272 0.747 1.00 0.00 O ATOM 150 CB THR A 15 -4.492 -4.848 3.579 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.005 -4.858 4.933 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.995 -4.618 3.588 1.00 0.00 C ATOM 0 H THR A 15 -2.238 -5.654 3.502 1.00 0.00 H new ATOM 0 HA THR A 15 -4.791 -6.969 3.363 1.00 0.00 H new ATOM 0 HB THR A 15 -4.036 -4.047 2.997 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.215 -4.003 5.363 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.212 -3.651 4.041 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.371 -4.632 2.565 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.480 -5.406 4.164 1.00 0.00 H new ATOM 160 N PRO A 16 -5.115 -7.108 0.859 1.00 0.00 N ATOM 161 CA PRO A 16 -5.298 -7.264 -0.604 1.00 0.00 C ATOM 162 C PRO A 16 -6.168 -6.191 -1.222 1.00 0.00 C ATOM 163 O PRO A 16 -6.453 -6.187 -2.420 1.00 0.00 O ATOM 164 CB PRO A 16 -5.915 -8.642 -0.748 1.00 0.00 C ATOM 165 CG PRO A 16 -6.658 -8.859 0.527 1.00 0.00 C ATOM 166 CD PRO A 16 -5.891 -8.129 1.602 1.00 0.00 C ATOM 0 HA PRO A 16 -4.353 -7.160 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.583 -8.689 -1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.151 -9.405 -0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.677 -8.479 0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.731 -9.922 0.757 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.561 -7.670 2.329 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.237 -8.804 2.154 1.00 0.00 H new ATOM 174 N GLY A 17 -6.607 -5.347 -0.394 1.00 0.00 N ATOM 175 CA GLY A 17 -7.414 -4.225 -0.793 1.00 0.00 C ATOM 176 C GLY A 17 -6.576 -2.988 -0.966 1.00 0.00 C ATOM 177 O GLY A 17 -7.028 -1.972 -1.505 1.00 0.00 O ATOM 0 H GLY A 17 -6.426 -5.394 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.925 -4.455 -1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.185 -4.044 -0.044 1.00 0.00 H new ATOM 181 N CYS A 18 -5.362 -3.069 -0.508 1.00 0.00 N ATOM 182 CA CYS A 18 -4.454 -1.984 -0.612 1.00 0.00 C ATOM 183 C CYS A 18 -3.471 -2.274 -1.715 1.00 0.00 C ATOM 184 O CYS A 18 -2.864 -3.353 -1.764 1.00 0.00 O ATOM 185 CB CYS A 18 -3.759 -1.726 0.727 1.00 0.00 C ATOM 186 SG CYS A 18 -4.911 -1.280 2.081 1.00 0.00 S ATOM 0 H CYS A 18 -4.979 -3.897 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.994 -1.071 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.202 -2.618 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.033 -0.923 0.601 1.00 0.00 H new ATOM 191 N THR A 19 -3.345 -1.345 -2.598 1.00 0.00 N ATOM 192 CA THR A 19 -2.524 -1.472 -3.752 1.00 0.00 C ATOM 193 C THR A 19 -1.133 -0.957 -3.407 1.00 0.00 C ATOM 194 O THR A 19 -0.983 -0.134 -2.508 1.00 0.00 O ATOM 195 CB THR A 19 -3.139 -0.629 -4.869 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.561 -0.900 -4.909 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.542 -0.980 -6.222 1.00 0.00 C ATOM 0 H THR A 19 -3.826 -0.448 -2.535 1.00 0.00 H new ATOM 0 HA THR A 19 -2.454 -2.510 -4.078 1.00 0.00 H new ATOM 0 HB THR A 19 -2.936 0.423 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.976 -0.367 -5.619 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.001 -0.362 -6.994 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.467 -0.798 -6.204 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.728 -2.032 -6.440 1.00 0.00 H new ATOM 205 N CYS A 20 -0.146 -1.436 -4.075 1.00 0.00 N ATOM 206 CA CYS A 20 1.187 -1.044 -3.790 1.00 0.00 C ATOM 207 C CYS A 20 1.588 0.168 -4.603 1.00 0.00 C ATOM 208 O CYS A 20 1.636 0.134 -5.840 1.00 0.00 O ATOM 209 CB CYS A 20 2.131 -2.190 -4.044 1.00 0.00 C ATOM 210 SG CYS A 20 3.890 -1.824 -3.678 1.00 0.00 S ATOM 0 H CYS A 20 -0.239 -2.111 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 20 1.243 -0.769 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.818 -3.042 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.045 -2.490 -5.089 1.00 0.00 H new ATOM 215 N SER A 21 1.856 1.221 -3.907 1.00 0.00 N ATOM 216 CA SER A 21 2.328 2.444 -4.452 1.00 0.00 C ATOM 217 C SER A 21 3.690 2.660 -3.790 1.00 0.00 C ATOM 218 O SER A 21 3.925 3.674 -3.113 1.00 0.00 O ATOM 219 CB SER A 21 1.324 3.562 -4.090 1.00 0.00 C ATOM 220 OG SER A 21 1.676 4.821 -4.656 1.00 0.00 O ATOM 0 H SER A 21 1.746 1.251 -2.893 1.00 0.00 H new ATOM 0 HA SER A 21 2.423 2.441 -5.538 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.330 3.278 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.269 3.658 -3.006 1.00 0.00 H new ATOM 0 HG SER A 21 2.598 5.044 -4.410 1.00 0.00 H new ATOM 226 N TRP A 22 4.556 1.650 -3.997 1.00 0.00 N ATOM 227 CA TRP A 22 5.845 1.454 -3.361 1.00 0.00 C ATOM 228 C TRP A 22 6.538 2.750 -2.953 1.00 0.00 C ATOM 229 O TRP A 22 6.685 3.681 -3.752 1.00 0.00 O ATOM 230 CB TRP A 22 6.753 0.598 -4.252 1.00 0.00 C ATOM 231 CG TRP A 22 7.954 0.023 -3.550 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.025 -1.199 -2.965 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.237 0.636 -3.340 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.260 -1.389 -2.408 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.020 -0.280 -2.617 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.795 1.865 -3.686 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.321 -0.008 -2.238 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.091 2.135 -3.308 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.841 1.204 -2.590 1.00 0.00 C ATOM 0 H TRP A 22 4.346 0.905 -4.662 1.00 0.00 H new ATOM 0 HA TRP A 22 5.649 0.925 -2.428 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.165 -0.220 -4.669 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.094 1.205 -5.091 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.221 -1.919 -2.942 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.563 -2.229 -1.914 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.221 2.593 -4.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.905 -0.728 -1.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.534 3.084 -3.572 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.854 1.447 -2.307 1.00 0.00 H new ATOM 250 N PRO A 23 7.020 2.793 -1.717 1.00 0.00 N ATOM 251 CA PRO A 23 6.971 1.654 -0.801 1.00 0.00 C ATOM 252 C PRO A 23 5.713 1.588 0.070 1.00 0.00 C ATOM 253 O PRO A 23 5.606 0.720 0.944 1.00 0.00 O ATOM 254 CB PRO A 23 8.218 1.874 0.073 1.00 0.00 C ATOM 255 CG PRO A 23 8.840 3.141 -0.437 1.00 0.00 C ATOM 256 CD PRO A 23 7.741 3.891 -1.118 1.00 0.00 C ATOM 0 HA PRO A 23 6.947 0.712 -1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.950 1.963 1.126 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.909 1.035 -0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.263 3.725 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.654 2.926 -1.130 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.128 4.459 -0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.116 4.597 -1.859 1.00 0.00 H new ATOM 264 N VAL A 24 4.762 2.457 -0.164 1.00 0.00 N ATOM 265 CA VAL A 24 3.583 2.484 0.668 1.00 0.00 C ATOM 266 C VAL A 24 2.355 1.967 -0.061 1.00 0.00 C ATOM 267 O VAL A 24 2.279 2.019 -1.269 1.00 0.00 O ATOM 268 CB VAL A 24 3.305 3.884 1.259 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.429 4.312 2.186 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.096 4.920 0.158 1.00 0.00 C ATOM 0 H VAL A 24 4.778 3.148 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 24 3.794 1.810 1.498 1.00 0.00 H new ATOM 0 HB VAL A 24 2.384 3.820 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.211 5.301 2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.518 3.597 3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.366 4.346 1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.903 5.894 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.991 4.977 -0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.245 4.629 -0.458 1.00 0.00 H new ATOM 280 N CYS A 25 1.423 1.438 0.663 1.00 0.00 N ATOM 281 CA CYS A 25 0.232 0.964 0.084 1.00 0.00 C ATOM 282 C CYS A 25 -0.868 2.014 0.092 1.00 0.00 C ATOM 283 O CYS A 25 -0.998 2.814 1.035 1.00 0.00 O ATOM 284 CB CYS A 25 -0.217 -0.221 0.836 1.00 0.00 C ATOM 285 SG CYS A 25 0.955 -1.601 0.851 1.00 0.00 S ATOM 0 H CYS A 25 1.477 1.327 1.676 1.00 0.00 H new ATOM 0 HA CYS A 25 0.436 0.713 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.421 0.075 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.159 -0.568 0.411 1.00 0.00 H new ATOM 290 N THR A 26 -1.641 1.990 -0.940 1.00 0.00 N ATOM 291 CA THR A 26 -2.749 2.861 -1.142 1.00 0.00 C ATOM 292 C THR A 26 -4.039 2.063 -1.173 1.00 0.00 C ATOM 293 O THR A 26 -4.002 0.856 -1.087 1.00 0.00 O ATOM 294 CB THR A 26 -2.554 3.588 -2.451 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.016 2.662 -3.430 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.624 4.762 -2.252 1.00 0.00 C ATOM 0 H THR A 26 -1.510 1.328 -1.705 1.00 0.00 H new ATOM 0 HA THR A 26 -2.812 3.580 -0.325 1.00 0.00 H new ATOM 0 HB THR A 26 -3.509 3.970 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.888 3.126 -4.284 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.487 5.283 -3.200 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.054 5.447 -1.521 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.659 4.405 -1.892 1.00 0.00 H new ATOM 304 N ARG A 27 -5.164 2.711 -1.334 1.00 0.00 N ATOM 305 CA ARG A 27 -6.391 2.068 -1.306 1.00 0.00 C ATOM 306 C ARG A 27 -7.143 2.245 -2.590 1.00 0.00 C ATOM 307 O ARG A 27 -6.988 3.245 -3.307 1.00 0.00 O ATOM 308 CB ARG A 27 -7.226 2.519 -0.091 1.00 0.00 C ATOM 309 CG ARG A 27 -7.270 4.033 0.216 1.00 0.00 C ATOM 310 CD ARG A 27 -7.961 4.870 -0.855 1.00 0.00 C ATOM 311 NE ARG A 27 -9.397 4.590 -0.983 1.00 0.00 N ATOM 312 CZ ARG A 27 -10.111 4.772 -2.099 1.00 0.00 C ATOM 313 NH1 ARG A 27 -9.495 4.937 -3.265 1.00 0.00 N ATOM 314 NH2 ARG A 27 -11.441 4.728 -2.057 1.00 0.00 N ATOM 0 H ARG A 27 -5.222 3.717 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.198 1.001 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.250 2.175 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.842 2.007 0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.783 4.185 1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.250 4.396 0.343 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.824 5.926 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.477 4.689 -1.815 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.885 4.231 -0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.476 4.925 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.041 5.076 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.918 4.555 -1.172 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.983 4.867 -2.910 1.00 0.00 H new ATOM 328 N ASN A 28 -7.903 1.275 -2.880 1.00 0.00 N ATOM 329 CA ASN A 28 -8.826 1.300 -3.988 1.00 0.00 C ATOM 330 C ASN A 28 -10.150 0.800 -3.456 1.00 0.00 C ATOM 331 O ASN A 28 -10.224 -0.288 -2.877 1.00 0.00 O ATOM 332 CB ASN A 28 -8.328 0.459 -5.205 1.00 0.00 C ATOM 333 CG ASN A 28 -8.438 -1.060 -5.048 1.00 0.00 C ATOM 334 OD1 ASN A 28 -9.431 -1.671 -5.459 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.462 -1.669 -4.436 1.00 0.00 N ATOM 0 H ASN A 28 -7.920 0.402 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.921 2.314 -4.377 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.895 0.757 -6.087 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -7.285 0.712 -5.396 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.505 -2.677 -4.285 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.655 -1.138 -4.108 1.00 0.00 H new ATOM 342 N GLY A 29 -11.153 1.643 -3.515 1.00 0.00 N ATOM 343 CA GLY A 29 -12.486 1.313 -3.003 1.00 0.00 C ATOM 344 C GLY A 29 -12.586 1.376 -1.473 1.00 0.00 C ATOM 345 O GLY A 29 -13.619 1.755 -0.930 1.00 0.00 O ATOM 0 H GLY A 29 -11.081 2.578 -3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.213 2.000 -3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.757 0.311 -3.336 1.00 0.00 H new ATOM 349 N LEU A 30 -11.507 1.030 -0.800 1.00 0.00 N ATOM 350 CA LEU A 30 -11.450 1.005 0.650 1.00 0.00 C ATOM 351 C LEU A 30 -11.528 2.378 1.282 1.00 0.00 C ATOM 352 O LEU A 30 -11.181 3.383 0.659 1.00 0.00 O ATOM 353 CB LEU A 30 -10.196 0.282 1.149 1.00 0.00 C ATOM 354 CG LEU A 30 -10.213 -1.222 1.047 1.00 0.00 C ATOM 355 CD1 LEU A 30 -8.873 -1.786 1.459 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.319 -1.826 1.907 1.00 0.00 C ATOM 0 H LEU A 30 -10.634 0.755 -1.249 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.337 0.454 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.339 0.654 0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.036 0.553 2.192 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.412 -1.485 0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.896 -2.873 1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.096 -1.392 0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.659 -1.500 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.303 -2.912 1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.159 -1.552 2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.286 -1.446 1.576 1.00 0.00 H new ATOM 368 N PRO A 31 -11.999 2.427 2.529 1.00 0.00 N ATOM 369 CA PRO A 31 -12.058 3.658 3.305 1.00 0.00 C ATOM 370 C PRO A 31 -10.660 4.224 3.509 1.00 0.00 C ATOM 371 O PRO A 31 -9.706 3.472 3.804 1.00 0.00 O ATOM 372 CB PRO A 31 -12.646 3.214 4.655 1.00 0.00 C ATOM 373 CG PRO A 31 -13.282 1.891 4.399 1.00 0.00 C ATOM 374 CD PRO A 31 -12.522 1.271 3.273 1.00 0.00 C ATOM 0 HA PRO A 31 -12.646 4.435 2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -11.868 3.135 5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -13.376 3.936 5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -13.242 1.262 5.288 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.334 2.009 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -11.718 0.631 3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -13.165 0.651 2.649 1.00 0.00 H new ATOM 382 N VAL A 32 -10.534 5.527 3.355 1.00 0.00 N ATOM 383 CA VAL A 32 -9.261 6.172 3.490 1.00 0.00 C ATOM 384 C VAL A 32 -8.743 6.058 4.898 1.00 0.00 C ATOM 385 O VAL A 32 -9.338 6.542 5.857 1.00 0.00 O ATOM 386 CB VAL A 32 -9.251 7.644 2.989 1.00 0.00 C ATOM 387 CG1 VAL A 32 -10.286 8.507 3.706 1.00 0.00 C ATOM 388 CG2 VAL A 32 -7.857 8.259 3.106 1.00 0.00 C ATOM 0 H VAL A 32 -11.307 6.155 3.135 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.578 5.637 2.830 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.527 7.618 1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.240 9.526 3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.282 8.099 3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.076 8.513 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.882 9.288 2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.539 8.245 4.149 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.154 7.683 2.505 1.00 0.00 H new ATOM 398 N THR A 33 -7.691 5.356 5.009 1.00 0.00 N ATOM 399 CA THR A 33 -7.042 5.151 6.253 1.00 0.00 C ATOM 400 C THR A 33 -5.834 6.072 6.316 1.00 0.00 C ATOM 401 O THR A 33 -4.813 5.801 5.695 1.00 0.00 O ATOM 402 CB THR A 33 -6.614 3.677 6.374 1.00 0.00 C ATOM 403 OG1 THR A 33 -7.764 2.839 6.114 1.00 0.00 O ATOM 404 CG2 THR A 33 -6.071 3.368 7.763 1.00 0.00 C ATOM 0 H THR A 33 -7.238 4.892 4.222 1.00 0.00 H new ATOM 0 HA THR A 33 -7.714 5.377 7.081 1.00 0.00 H new ATOM 0 HB THR A 33 -5.822 3.483 5.651 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.505 1.897 6.186 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.778 2.319 7.814 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.204 3.997 7.963 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.842 3.566 8.507 1.00 0.00 H new TER 412 THR A 33