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 -130:sc= 0.643 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.539 K(o=0.1,f=-2.6!) 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 USER MOD Single : A 14 ASN : amide:sc= 1.16 K(o=1.2,f=-0.089) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.859 2.641 5.160 1.00 0.00 N ATOM 2 CA GLY A 1 -9.462 3.772 5.938 1.00 0.00 C ATOM 3 C GLY A 1 -9.186 4.914 4.998 1.00 0.00 C ATOM 4 O GLY A 1 -9.596 4.842 3.812 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.055 1.838 5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.247 4.042 6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.573 3.538 6.523 1.00 0.00 H new ATOM 8 N GLY A 2 -8.501 5.942 5.470 1.00 0.00 N ATOM 9 CA GLY A 2 -8.155 7.056 4.607 1.00 0.00 C ATOM 10 C GLY A 2 -7.111 6.626 3.622 1.00 0.00 C ATOM 11 O GLY A 2 -7.146 6.996 2.447 1.00 0.00 O ATOM 0 H GLY A 2 -8.177 6.028 6.434 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.042 7.410 4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.785 7.890 5.204 1.00 0.00 H new ATOM 15 N GLY A 3 -6.219 5.831 4.105 1.00 0.00 N ATOM 16 CA GLY A 3 -5.203 5.238 3.319 1.00 0.00 C ATOM 17 C GLY A 3 -4.999 3.842 3.817 1.00 0.00 C ATOM 18 O GLY A 3 -5.943 3.227 4.336 1.00 0.00 O ATOM 0 H GLY A 3 -6.179 5.570 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.488 5.231 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.278 5.810 3.394 1.00 0.00 H new ATOM 22 N CYS A 4 -3.817 3.348 3.719 1.00 0.00 N ATOM 23 CA CYS A 4 -3.520 2.034 4.202 1.00 0.00 C ATOM 24 C CYS A 4 -2.302 2.067 5.080 1.00 0.00 C ATOM 25 O CYS A 4 -1.357 2.816 4.816 1.00 0.00 O ATOM 26 CB CYS A 4 -3.354 1.031 3.053 1.00 0.00 C ATOM 27 SG CYS A 4 -4.895 0.656 2.163 1.00 0.00 S ATOM 0 H CYS A 4 -3.024 3.837 3.303 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.366 1.693 4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.625 1.424 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.943 0.104 3.452 1.00 0.00 H new ATOM 32 N GLY A 5 -2.316 1.257 6.117 1.00 0.00 N ATOM 33 CA GLY A 5 -1.200 1.189 7.036 1.00 0.00 C ATOM 34 C GLY A 5 -0.155 0.228 6.537 1.00 0.00 C ATOM 35 O GLY A 5 0.861 -0.027 7.197 1.00 0.00 O ATOM 0 H GLY A 5 -3.091 0.634 6.345 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.762 2.180 7.157 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.551 0.874 8.019 1.00 0.00 H new ATOM 39 N GLU A 6 -0.401 -0.287 5.363 1.00 0.00 N ATOM 40 CA GLU A 6 0.464 -1.221 4.732 1.00 0.00 C ATOM 41 C GLU A 6 1.493 -0.514 3.892 1.00 0.00 C ATOM 42 O GLU A 6 1.231 0.553 3.313 1.00 0.00 O ATOM 43 CB GLU A 6 -0.334 -2.178 3.850 1.00 0.00 C ATOM 44 CG GLU A 6 -1.225 -3.121 4.602 1.00 0.00 C ATOM 45 CD GLU A 6 -0.443 -3.966 5.552 1.00 0.00 C ATOM 46 OE1 GLU A 6 0.495 -4.657 5.103 1.00 0.00 O ATOM 47 OE2 GLU A 6 -0.770 -3.986 6.745 1.00 0.00 O ATOM 0 H GLU A 6 -1.229 -0.058 4.814 1.00 0.00 H new ATOM 0 HA GLU A 6 0.970 -1.787 5.514 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.944 -1.594 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.362 -2.760 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.977 -2.554 5.151 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.758 -3.760 3.898 1.00 0.00 H new ATOM 54 N THR A 7 2.634 -1.091 3.834 1.00 0.00 N ATOM 55 CA THR A 7 3.678 -0.656 3.022 1.00 0.00 C ATOM 56 C THR A 7 4.053 -1.834 2.150 1.00 0.00 C ATOM 57 O THR A 7 3.856 -2.961 2.562 1.00 0.00 O ATOM 58 CB THR A 7 4.866 -0.222 3.885 1.00 0.00 C ATOM 59 OG1 THR A 7 5.216 -1.260 4.832 1.00 0.00 O ATOM 60 CG2 THR A 7 4.571 1.075 4.625 1.00 0.00 C ATOM 0 H THR A 7 2.865 -1.919 4.383 1.00 0.00 H new ATOM 0 HA THR A 7 3.387 0.202 2.416 1.00 0.00 H new ATOM 0 HB THR A 7 5.710 -0.050 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.978 -0.966 5.373 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.435 1.354 5.228 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.361 1.865 3.904 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.706 0.935 5.273 1.00 0.00 H new ATOM 68 N CYS A 8 4.542 -1.605 0.979 1.00 0.00 N ATOM 69 CA CYS A 8 4.863 -2.688 0.096 1.00 0.00 C ATOM 70 C CYS A 8 6.292 -2.607 -0.322 1.00 0.00 C ATOM 71 O CYS A 8 6.651 -2.953 -1.440 1.00 0.00 O ATOM 72 CB CYS A 8 3.937 -2.690 -1.097 1.00 0.00 C ATOM 73 SG CYS A 8 3.907 -1.148 -2.071 1.00 0.00 S ATOM 0 H CYS A 8 4.731 -0.675 0.604 1.00 0.00 H new ATOM 0 HA CYS A 8 4.722 -3.630 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.224 -3.510 -1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.925 -2.899 -0.749 1.00 0.00 H new ATOM 78 N VAL A 9 7.115 -2.221 0.625 1.00 0.00 N ATOM 79 CA VAL A 9 8.558 -2.102 0.428 1.00 0.00 C ATOM 80 C VAL A 9 9.110 -3.483 0.077 1.00 0.00 C ATOM 81 O VAL A 9 9.951 -3.633 -0.820 1.00 0.00 O ATOM 82 CB VAL A 9 9.282 -1.601 1.706 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.721 -1.229 1.405 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.547 -0.446 2.358 1.00 0.00 C ATOM 0 H VAL A 9 6.808 -1.976 1.566 1.00 0.00 H new ATOM 0 HA VAL A 9 8.733 -1.378 -0.368 1.00 0.00 H new ATOM 0 HB VAL A 9 9.285 -2.425 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.205 -0.881 2.317 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.250 -2.102 1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.743 -0.436 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.088 -0.127 3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.480 0.385 1.656 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.543 -0.765 2.638 1.00 0.00 H new ATOM 94 N GLY A 10 8.583 -4.490 0.770 1.00 0.00 N ATOM 95 CA GLY A 10 8.950 -5.860 0.518 1.00 0.00 C ATOM 96 C GLY A 10 8.333 -6.359 -0.770 1.00 0.00 C ATOM 97 O GLY A 10 8.823 -7.308 -1.380 1.00 0.00 O ATOM 0 H GLY A 10 7.896 -4.369 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.035 -5.945 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.623 -6.486 1.348 1.00 0.00 H new ATOM 101 N GLY A 11 7.268 -5.709 -1.184 1.00 0.00 N ATOM 102 CA GLY A 11 6.624 -6.046 -2.423 1.00 0.00 C ATOM 103 C GLY A 11 5.179 -6.463 -2.268 1.00 0.00 C ATOM 104 O GLY A 11 4.484 -6.629 -3.258 1.00 0.00 O ATOM 0 H GLY A 11 6.832 -4.941 -0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.674 -5.188 -3.093 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.177 -6.855 -2.900 1.00 0.00 H new ATOM 108 N THR A 12 4.706 -6.612 -1.051 1.00 0.00 N ATOM 109 CA THR A 12 3.373 -7.079 -0.833 1.00 0.00 C ATOM 110 C THR A 12 2.727 -6.238 0.263 1.00 0.00 C ATOM 111 O THR A 12 3.413 -5.633 1.087 1.00 0.00 O ATOM 112 CB THR A 12 3.402 -8.567 -0.385 1.00 0.00 C ATOM 113 OG1 THR A 12 4.332 -9.300 -1.207 1.00 0.00 O ATOM 114 CG2 THR A 12 2.031 -9.224 -0.526 1.00 0.00 C ATOM 0 H THR A 12 5.233 -6.414 -0.201 1.00 0.00 H new ATOM 0 HA THR A 12 2.802 -6.993 -1.757 1.00 0.00 H new ATOM 0 HB THR A 12 3.701 -8.587 0.663 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.351 -10.238 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.091 -10.263 -0.203 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.308 -8.693 0.093 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.714 -9.185 -1.568 1.00 0.00 H new ATOM 122 N CYS A 13 1.449 -6.191 0.228 1.00 0.00 N ATOM 123 CA CYS A 13 0.632 -5.526 1.224 1.00 0.00 C ATOM 124 C CYS A 13 -0.162 -6.628 1.928 1.00 0.00 C ATOM 125 O CYS A 13 -0.520 -7.616 1.281 1.00 0.00 O ATOM 126 CB CYS A 13 -0.358 -4.550 0.540 1.00 0.00 C ATOM 127 SG CYS A 13 0.395 -3.309 -0.584 1.00 0.00 S ATOM 0 H CYS A 13 0.902 -6.625 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 13 1.249 -4.956 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.082 -5.135 -0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.912 -4.021 1.315 1.00 0.00 H new ATOM 132 N ASN A 14 -0.393 -6.524 3.229 1.00 0.00 N ATOM 133 CA ASN A 14 -1.207 -7.545 3.926 1.00 0.00 C ATOM 134 C ASN A 14 -2.642 -7.478 3.476 1.00 0.00 C ATOM 135 O ASN A 14 -3.294 -8.503 3.284 1.00 0.00 O ATOM 136 CB ASN A 14 -1.126 -7.431 5.454 1.00 0.00 C ATOM 137 CG ASN A 14 0.184 -7.937 6.023 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.306 -9.106 6.385 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.162 -7.085 6.103 1.00 0.00 N ATOM 0 H ASN A 14 -0.045 -5.770 3.822 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.787 -8.514 3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.261 -6.388 5.741 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.948 -7.993 5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.065 -7.379 6.475 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.027 -6.123 5.794 1.00 0.00 H new ATOM 146 N THR A 15 -3.116 -6.279 3.292 1.00 0.00 N ATOM 147 CA THR A 15 -4.432 -6.050 2.794 1.00 0.00 C ATOM 148 C THR A 15 -4.335 -5.877 1.271 1.00 0.00 C ATOM 149 O THR A 15 -3.747 -4.905 0.803 1.00 0.00 O ATOM 150 CB THR A 15 -5.000 -4.760 3.419 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.757 -4.775 4.840 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.499 -4.649 3.167 1.00 0.00 C ATOM 0 H THR A 15 -2.590 -5.427 3.487 1.00 0.00 H new ATOM 0 HA THR A 15 -5.086 -6.885 3.045 1.00 0.00 H new ATOM 0 HB THR A 15 -4.506 -3.904 2.960 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.115 -3.956 5.242 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.877 -3.731 3.617 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.687 -4.631 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.007 -5.506 3.610 1.00 0.00 H new ATOM 160 N PRO A 16 -4.894 -6.816 0.472 1.00 0.00 N ATOM 161 CA PRO A 16 -4.828 -6.750 -1.007 1.00 0.00 C ATOM 162 C PRO A 16 -5.792 -5.733 -1.587 1.00 0.00 C ATOM 163 O PRO A 16 -5.848 -5.479 -2.795 1.00 0.00 O ATOM 164 CB PRO A 16 -5.157 -8.160 -1.444 1.00 0.00 C ATOM 165 CG PRO A 16 -6.036 -8.692 -0.363 1.00 0.00 C ATOM 166 CD PRO A 16 -5.591 -8.039 0.926 1.00 0.00 C ATOM 0 HA PRO A 16 -3.853 -6.417 -1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.665 -8.168 -2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.255 -8.762 -1.554 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.082 -8.466 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.952 -9.777 -0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.439 -7.802 1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.929 -8.689 1.498 1.00 0.00 H new ATOM 174 N GLY A 17 -6.508 -5.151 -0.694 1.00 0.00 N ATOM 175 CA GLY A 17 -7.426 -4.072 -0.995 1.00 0.00 C ATOM 176 C GLY A 17 -6.646 -2.790 -1.131 1.00 0.00 C ATOM 177 O GLY A 17 -7.125 -1.784 -1.668 1.00 0.00 O ATOM 0 H GLY A 17 -6.484 -5.405 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.967 -4.284 -1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.170 -3.978 -0.204 1.00 0.00 H new ATOM 181 N CYS A 18 -5.427 -2.859 -0.671 1.00 0.00 N ATOM 182 CA CYS A 18 -4.508 -1.798 -0.751 1.00 0.00 C ATOM 183 C CYS A 18 -3.549 -2.114 -1.863 1.00 0.00 C ATOM 184 O CYS A 18 -2.981 -3.205 -1.928 1.00 0.00 O ATOM 185 CB CYS A 18 -3.761 -1.636 0.569 1.00 0.00 C ATOM 186 SG CYS A 18 -4.849 -1.363 2.000 1.00 0.00 S ATOM 0 H CYS A 18 -5.050 -3.691 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.026 -0.860 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.159 -2.527 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.070 -0.797 0.484 1.00 0.00 H new ATOM 191 N THR A 19 -3.417 -1.191 -2.738 1.00 0.00 N ATOM 192 CA THR A 19 -2.609 -1.315 -3.892 1.00 0.00 C ATOM 193 C THR A 19 -1.219 -0.833 -3.561 1.00 0.00 C ATOM 194 O THR A 19 -1.049 0.048 -2.729 1.00 0.00 O ATOM 195 CB THR A 19 -3.203 -0.419 -4.954 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.616 -0.662 -4.977 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.627 -0.712 -6.330 1.00 0.00 C ATOM 0 H THR A 19 -3.889 -0.289 -2.668 1.00 0.00 H new ATOM 0 HA THR A 19 -2.565 -2.348 -4.236 1.00 0.00 H new ATOM 0 HB THR A 19 -2.971 0.619 -4.717 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.905 -0.824 -5.899 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.081 -0.046 -7.064 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.549 -0.554 -6.314 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.838 -1.747 -6.600 1.00 0.00 H new ATOM 205 N CYS A 20 -0.261 -1.389 -4.181 1.00 0.00 N ATOM 206 CA CYS A 20 1.081 -1.016 -3.945 1.00 0.00 C ATOM 207 C CYS A 20 1.451 0.189 -4.785 1.00 0.00 C ATOM 208 O CYS A 20 1.438 0.143 -6.019 1.00 0.00 O ATOM 209 CB CYS A 20 2.010 -2.177 -4.246 1.00 0.00 C ATOM 210 SG CYS A 20 3.792 -1.815 -3.990 1.00 0.00 S ATOM 0 H CYS A 20 -0.380 -2.126 -4.876 1.00 0.00 H new ATOM 0 HA CYS A 20 1.188 -0.749 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.730 -3.022 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.860 -2.486 -5.280 1.00 0.00 H new ATOM 215 N SER A 21 1.728 1.258 -4.125 1.00 0.00 N ATOM 216 CA SER A 21 2.235 2.437 -4.726 1.00 0.00 C ATOM 217 C SER A 21 3.569 2.649 -4.034 1.00 0.00 C ATOM 218 O SER A 21 3.724 3.539 -3.171 1.00 0.00 O ATOM 219 CB SER A 21 1.263 3.618 -4.502 1.00 0.00 C ATOM 220 OG SER A 21 1.626 4.763 -5.272 1.00 0.00 O ATOM 0 H SER A 21 1.603 1.336 -3.116 1.00 0.00 H new ATOM 0 HA SER A 21 2.348 2.361 -5.807 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.251 3.310 -4.766 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.250 3.882 -3.444 1.00 0.00 H new ATOM 0 HG SER A 21 0.987 5.486 -5.104 1.00 0.00 H new ATOM 226 N TRP A 22 4.482 1.711 -4.348 1.00 0.00 N ATOM 227 CA TRP A 22 5.763 1.525 -3.715 1.00 0.00 C ATOM 228 C TRP A 22 6.418 2.836 -3.303 1.00 0.00 C ATOM 229 O TRP A 22 6.491 3.786 -4.081 1.00 0.00 O ATOM 230 CB TRP A 22 6.689 0.683 -4.616 1.00 0.00 C ATOM 231 CG TRP A 22 7.917 0.144 -3.918 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.034 -1.070 -3.322 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.180 0.798 -3.729 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.281 -1.215 -2.765 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.001 -0.085 -2.999 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.693 2.040 -4.097 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.294 0.236 -2.634 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.981 2.358 -3.735 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.770 1.460 -3.009 1.00 0.00 C ATOM 0 H TRP A 22 4.318 1.035 -5.094 1.00 0.00 H new ATOM 0 HA TRP A 22 5.589 0.978 -2.788 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.119 -0.154 -5.021 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.005 1.293 -5.462 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.255 -1.818 -3.290 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.613 -2.036 -2.259 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.090 2.740 -4.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.906 -0.455 -2.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.390 3.317 -4.016 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.777 1.740 -2.739 1.00 0.00 H new ATOM 250 N PRO A 23 6.917 2.884 -2.076 1.00 0.00 N ATOM 251 CA PRO A 23 6.906 1.744 -1.165 1.00 0.00 C ATOM 252 C PRO A 23 5.679 1.653 -0.237 1.00 0.00 C ATOM 253 O PRO A 23 5.691 0.878 0.719 1.00 0.00 O ATOM 254 CB PRO A 23 8.179 1.971 -0.330 1.00 0.00 C ATOM 255 CG PRO A 23 8.756 3.265 -0.816 1.00 0.00 C ATOM 256 CD PRO A 23 7.634 3.989 -1.490 1.00 0.00 C ATOM 0 HA PRO A 23 6.865 0.809 -1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.946 2.021 0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.886 1.152 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.156 3.850 0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.579 3.090 -1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.022 4.552 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.989 4.696 -2.240 1.00 0.00 H new ATOM 264 N VAL A 24 4.625 2.389 -0.502 1.00 0.00 N ATOM 265 CA VAL A 24 3.481 2.353 0.392 1.00 0.00 C ATOM 266 C VAL A 24 2.237 1.786 -0.281 1.00 0.00 C ATOM 267 O VAL A 24 2.097 1.853 -1.484 1.00 0.00 O ATOM 268 CB VAL A 24 3.164 3.733 1.015 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.308 4.219 1.891 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.835 4.766 -0.057 1.00 0.00 C ATOM 0 H VAL A 24 4.531 3.007 -1.308 1.00 0.00 H new ATOM 0 HA VAL A 24 3.769 1.681 1.200 1.00 0.00 H new ATOM 0 HB VAL A 24 2.283 3.608 1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.055 5.191 2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.477 3.505 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.213 4.309 1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.617 5.724 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.687 4.878 -0.728 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.966 4.436 -0.626 1.00 0.00 H new ATOM 280 N CYS A 25 1.354 1.202 0.482 1.00 0.00 N ATOM 281 CA CYS A 25 0.155 0.708 -0.053 1.00 0.00 C ATOM 282 C CYS A 25 -0.947 1.745 0.123 1.00 0.00 C ATOM 283 O CYS A 25 -1.032 2.413 1.166 1.00 0.00 O ATOM 284 CB CYS A 25 -0.207 -0.553 0.659 1.00 0.00 C ATOM 285 SG CYS A 25 1.086 -1.844 0.643 1.00 0.00 S ATOM 0 H CYS A 25 1.462 1.065 1.487 1.00 0.00 H new ATOM 0 HA CYS A 25 0.276 0.503 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.447 -0.312 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.112 -0.960 0.209 1.00 0.00 H new ATOM 290 N THR A 26 -1.752 1.889 -0.875 1.00 0.00 N ATOM 291 CA THR A 26 -2.834 2.835 -0.881 1.00 0.00 C ATOM 292 C THR A 26 -4.157 2.159 -1.190 1.00 0.00 C ATOM 293 O THR A 26 -4.219 0.968 -1.324 1.00 0.00 O ATOM 294 CB THR A 26 -2.578 3.926 -1.914 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.191 3.339 -3.181 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.533 4.913 -1.428 1.00 0.00 C ATOM 0 H THR A 26 -1.680 1.343 -1.733 1.00 0.00 H new ATOM 0 HA THR A 26 -2.890 3.275 0.115 1.00 0.00 H new ATOM 0 HB THR A 26 -3.505 4.480 -2.060 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.031 4.050 -3.836 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.374 5.678 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.877 5.383 -0.507 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.596 4.388 -1.240 1.00 0.00 H new ATOM 304 N ARG A 27 -5.180 2.930 -1.354 1.00 0.00 N ATOM 305 CA ARG A 27 -6.491 2.451 -1.599 1.00 0.00 C ATOM 306 C ARG A 27 -6.918 2.966 -2.950 1.00 0.00 C ATOM 307 O ARG A 27 -6.909 4.161 -3.210 1.00 0.00 O ATOM 308 CB ARG A 27 -7.421 2.921 -0.489 1.00 0.00 C ATOM 309 CG ARG A 27 -8.892 2.578 -0.648 1.00 0.00 C ATOM 310 CD ARG A 27 -9.692 3.185 0.498 1.00 0.00 C ATOM 311 NE ARG A 27 -11.136 3.184 0.239 1.00 0.00 N ATOM 312 CZ ARG A 27 -12.008 4.037 0.787 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.654 4.773 1.839 1.00 0.00 N ATOM 314 NH2 ARG A 27 -13.250 4.115 0.313 1.00 0.00 N ATOM 0 H ARG A 27 -5.119 3.948 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.525 1.362 -1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.071 2.496 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.330 4.004 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.262 2.956 -1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.023 1.496 -0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.490 2.628 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.358 4.208 0.668 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.501 2.482 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.715 4.687 2.229 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.321 5.423 2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.536 3.524 -0.468 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.915 4.765 0.731 1.00 0.00 H new ATOM 328 N ASN A 28 -7.258 2.064 -3.790 1.00 0.00 N ATOM 329 CA ASN A 28 -7.582 2.364 -5.209 1.00 0.00 C ATOM 330 C ASN A 28 -9.064 2.672 -5.433 1.00 0.00 C ATOM 331 O ASN A 28 -9.564 2.528 -6.535 1.00 0.00 O ATOM 332 CB ASN A 28 -7.166 1.195 -6.141 1.00 0.00 C ATOM 333 CG ASN A 28 -7.934 -0.102 -5.888 1.00 0.00 C ATOM 334 OD1 ASN A 28 -9.014 -0.327 -6.436 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.365 -0.978 -5.113 1.00 0.00 N ATOM 0 H ASN A 28 -7.332 1.075 -3.551 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.010 3.258 -5.456 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.316 1.498 -7.177 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.100 1.005 -6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.814 -1.879 -4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.470 -0.764 -4.672 1.00 0.00 H new ATOM 342 N GLY A 29 -9.753 3.133 -4.425 1.00 0.00 N ATOM 343 CA GLY A 29 -11.165 3.398 -4.607 1.00 0.00 C ATOM 344 C GLY A 29 -12.018 2.217 -4.224 1.00 0.00 C ATOM 345 O GLY A 29 -13.246 2.221 -4.416 1.00 0.00 O ATOM 0 H GLY A 29 -9.381 3.330 -3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.452 4.261 -4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.353 3.658 -5.649 1.00 0.00 H new ATOM 349 N LEU A 30 -11.375 1.195 -3.704 1.00 0.00 N ATOM 350 CA LEU A 30 -12.062 0.034 -3.167 1.00 0.00 C ATOM 351 C LEU A 30 -12.787 0.416 -1.878 1.00 0.00 C ATOM 352 O LEU A 30 -12.609 1.549 -1.393 1.00 0.00 O ATOM 353 CB LEU A 30 -11.064 -1.116 -2.914 1.00 0.00 C ATOM 354 CG LEU A 30 -10.732 -1.994 -4.108 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.690 -3.022 -3.736 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.969 -2.696 -4.647 1.00 0.00 C ATOM 0 H LEU A 30 -10.358 1.142 -3.640 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.797 -0.313 -3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.136 -0.687 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.466 -1.750 -2.124 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.338 -1.344 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.465 -3.642 -4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.782 -2.517 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.070 -3.650 -2.930 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.693 -3.315 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.400 -3.324 -3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.702 -1.952 -4.960 1.00 0.00 H new ATOM 368 N PRO A 31 -13.635 -0.491 -1.323 1.00 0.00 N ATOM 369 CA PRO A 31 -14.343 -0.276 -0.043 1.00 0.00 C ATOM 370 C PRO A 31 -13.414 0.233 1.049 1.00 0.00 C ATOM 371 O PRO A 31 -12.186 0.097 0.958 1.00 0.00 O ATOM 372 CB PRO A 31 -14.882 -1.666 0.278 1.00 0.00 C ATOM 373 CG PRO A 31 -15.158 -2.242 -1.063 1.00 0.00 C ATOM 374 CD PRO A 31 -14.007 -1.799 -1.914 1.00 0.00 C ATOM 0 HA PRO A 31 -15.120 0.486 -0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.155 -2.262 0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.784 -1.617 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.223 -3.329 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.106 -1.881 -1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.180 -2.509 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.294 -1.701 -2.961 1.00 0.00 H new ATOM 382 N VAL A 32 -13.990 0.796 2.070 1.00 0.00 N ATOM 383 CA VAL A 32 -13.263 1.494 3.063 1.00 0.00 C ATOM 384 C VAL A 32 -12.231 0.640 3.804 1.00 0.00 C ATOM 385 O VAL A 32 -12.544 -0.382 4.431 1.00 0.00 O ATOM 386 CB VAL A 32 -14.205 2.232 4.036 1.00 0.00 C ATOM 387 CG1 VAL A 32 -15.096 3.198 3.281 1.00 0.00 C ATOM 388 CG2 VAL A 32 -15.034 1.288 4.907 1.00 0.00 C ATOM 0 H VAL A 32 -14.997 0.777 2.230 1.00 0.00 H new ATOM 0 HA VAL A 32 -12.677 2.239 2.525 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.569 2.793 4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -15.754 3.710 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -14.479 3.931 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.696 2.648 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -15.675 1.871 5.568 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -15.651 0.654 4.271 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -14.368 0.665 5.504 1.00 0.00 H new ATOM 398 N THR A 33 -10.992 1.004 3.614 1.00 0.00 N ATOM 399 CA THR A 33 -9.894 0.413 4.331 1.00 0.00 C ATOM 400 C THR A 33 -9.421 1.430 5.370 1.00 0.00 C ATOM 401 O THR A 33 -8.717 1.110 6.333 1.00 0.00 O ATOM 402 CB THR A 33 -8.738 0.141 3.356 1.00 0.00 C ATOM 403 OG1 THR A 33 -9.285 -0.213 2.076 1.00 0.00 O ATOM 404 CG2 THR A 33 -7.879 -1.007 3.864 1.00 0.00 C ATOM 0 H THR A 33 -10.713 1.727 2.950 1.00 0.00 H new ATOM 0 HA THR A 33 -10.204 -0.520 4.802 1.00 0.00 H new ATOM 0 HB THR A 33 -8.121 1.036 3.272 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.555 -0.387 1.445 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.064 -1.189 3.164 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.468 -0.750 4.840 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.489 -1.906 3.953 1.00 0.00 H new TER 412 THR A 33