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 -150:sc= 0.268 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.32 K(o=0.59,f=-0.045) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0158 (180deg=-0.0158) 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= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 75:sc= 1.24 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 66:sc= 0.605 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.316 8.886 5.660 1.00 0.00 N ATOM 2 CA GLY A 1 -9.364 9.764 6.304 1.00 0.00 C ATOM 3 C GLY A 1 -8.059 9.065 6.498 1.00 0.00 C ATOM 4 O GLY A 1 -7.439 9.154 7.552 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.219 9.387 5.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.218 10.659 5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.755 10.091 7.267 1.00 0.00 H new ATOM 8 N GLY A 2 -7.662 8.362 5.485 1.00 0.00 N ATOM 9 CA GLY A 2 -6.473 7.587 5.520 1.00 0.00 C ATOM 10 C GLY A 2 -6.662 6.376 4.675 1.00 0.00 C ATOM 11 O GLY A 2 -7.668 5.671 4.827 1.00 0.00 O ATOM 0 H GLY A 2 -8.166 8.313 4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.630 8.174 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.241 7.299 6.545 1.00 0.00 H new ATOM 15 N GLY A 3 -5.748 6.138 3.765 1.00 0.00 N ATOM 16 CA GLY A 3 -5.860 4.996 2.901 1.00 0.00 C ATOM 17 C GLY A 3 -5.494 3.720 3.605 1.00 0.00 C ATOM 18 O GLY A 3 -6.318 3.120 4.297 1.00 0.00 O ATOM 0 H GLY A 3 -4.924 6.718 3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.881 4.923 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.212 5.131 2.035 1.00 0.00 H new ATOM 22 N CYS A 4 -4.271 3.329 3.481 1.00 0.00 N ATOM 23 CA CYS A 4 -3.811 2.118 4.089 1.00 0.00 C ATOM 24 C CYS A 4 -2.535 2.382 4.841 1.00 0.00 C ATOM 25 O CYS A 4 -1.643 3.046 4.330 1.00 0.00 O ATOM 26 CB CYS A 4 -3.576 1.038 3.028 1.00 0.00 C ATOM 27 SG CYS A 4 -5.060 0.553 2.093 1.00 0.00 S ATOM 0 H CYS A 4 -3.559 3.837 2.956 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.574 1.763 4.782 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.822 1.395 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.165 0.154 3.515 1.00 0.00 H new ATOM 32 N GLY A 5 -2.441 1.864 6.046 1.00 0.00 N ATOM 33 CA GLY A 5 -1.231 2.016 6.838 1.00 0.00 C ATOM 34 C GLY A 5 -0.257 0.898 6.547 1.00 0.00 C ATOM 35 O GLY A 5 0.680 0.645 7.303 1.00 0.00 O ATOM 0 H GLY A 5 -3.184 1.334 6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.765 2.977 6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.483 2.019 7.899 1.00 0.00 H new ATOM 39 N GLU A 6 -0.497 0.237 5.445 1.00 0.00 N ATOM 40 CA GLU A 6 0.284 -0.874 4.991 1.00 0.00 C ATOM 41 C GLU A 6 1.402 -0.387 4.107 1.00 0.00 C ATOM 42 O GLU A 6 1.274 0.643 3.431 1.00 0.00 O ATOM 43 CB GLU A 6 -0.604 -1.821 4.195 1.00 0.00 C ATOM 44 CG GLU A 6 -1.724 -2.438 4.984 1.00 0.00 C ATOM 45 CD GLU A 6 -1.275 -3.525 5.924 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.364 -3.292 6.759 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.827 -4.642 5.832 1.00 0.00 O ATOM 0 H GLU A 6 -1.269 0.469 4.820 1.00 0.00 H new ATOM 0 HA GLU A 6 0.704 -1.393 5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.028 -1.277 3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.015 -2.618 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.225 -1.658 5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.460 -2.849 4.293 1.00 0.00 H new ATOM 54 N THR A 7 2.474 -1.101 4.101 1.00 0.00 N ATOM 55 CA THR A 7 3.566 -0.806 3.257 1.00 0.00 C ATOM 56 C THR A 7 3.908 -2.023 2.409 1.00 0.00 C ATOM 57 O THR A 7 3.643 -3.158 2.813 1.00 0.00 O ATOM 58 CB THR A 7 4.771 -0.340 4.062 1.00 0.00 C ATOM 59 OG1 THR A 7 4.948 -1.158 5.241 1.00 0.00 O ATOM 60 CG2 THR A 7 4.662 1.125 4.438 1.00 0.00 C ATOM 0 H THR A 7 2.613 -1.919 4.695 1.00 0.00 H new ATOM 0 HA THR A 7 3.284 0.012 2.594 1.00 0.00 H new ATOM 0 HB THR A 7 5.650 -0.452 3.428 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.728 -0.843 5.743 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.541 1.420 5.012 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.600 1.729 3.533 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.767 1.280 5.040 1.00 0.00 H new ATOM 68 N CYS A 8 4.455 -1.796 1.249 1.00 0.00 N ATOM 69 CA CYS A 8 4.752 -2.860 0.335 1.00 0.00 C ATOM 70 C CYS A 8 6.159 -2.733 -0.158 1.00 0.00 C ATOM 71 O CYS A 8 6.458 -3.007 -1.312 1.00 0.00 O ATOM 72 CB CYS A 8 3.790 -2.806 -0.821 1.00 0.00 C ATOM 73 SG CYS A 8 3.823 -1.256 -1.780 1.00 0.00 S ATOM 0 H CYS A 8 4.708 -0.867 0.911 1.00 0.00 H new ATOM 0 HA CYS A 8 4.648 -3.817 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.007 -3.636 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.780 -2.959 -0.441 1.00 0.00 H new ATOM 78 N VAL A 9 7.032 -2.395 0.750 1.00 0.00 N ATOM 79 CA VAL A 9 8.451 -2.209 0.453 1.00 0.00 C ATOM 80 C VAL A 9 9.046 -3.528 -0.052 1.00 0.00 C ATOM 81 O VAL A 9 9.922 -3.540 -0.921 1.00 0.00 O ATOM 82 CB VAL A 9 9.252 -1.752 1.701 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.672 -1.353 1.323 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.541 -0.627 2.438 1.00 0.00 C ATOM 0 H VAL A 9 6.791 -2.236 1.728 1.00 0.00 H new ATOM 0 HA VAL A 9 8.525 -1.431 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 9 9.313 -2.600 2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.211 -1.037 2.216 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.182 -2.205 0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.641 -0.531 0.608 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.130 -0.332 3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.424 0.228 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.559 -0.970 2.765 1.00 0.00 H new ATOM 94 N GLY A 10 8.520 -4.628 0.471 1.00 0.00 N ATOM 95 CA GLY A 10 8.958 -5.944 0.077 1.00 0.00 C ATOM 96 C GLY A 10 8.227 -6.434 -1.157 1.00 0.00 C ATOM 97 O GLY A 10 8.486 -7.539 -1.649 1.00 0.00 O ATOM 0 H GLY A 10 7.782 -4.625 1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.030 -5.927 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.795 -6.642 0.898 1.00 0.00 H new ATOM 101 N GLY A 11 7.308 -5.627 -1.649 1.00 0.00 N ATOM 102 CA GLY A 11 6.610 -5.944 -2.860 1.00 0.00 C ATOM 103 C GLY A 11 5.149 -6.315 -2.675 1.00 0.00 C ATOM 104 O GLY A 11 4.414 -6.387 -3.656 1.00 0.00 O ATOM 0 H GLY A 11 7.032 -4.744 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.671 -5.088 -3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.121 -6.772 -3.351 1.00 0.00 H new ATOM 108 N THR A 12 4.695 -6.517 -1.453 1.00 0.00 N ATOM 109 CA THR A 12 3.356 -6.977 -1.255 1.00 0.00 C ATOM 110 C THR A 12 2.705 -6.222 -0.100 1.00 0.00 C ATOM 111 O THR A 12 3.383 -5.713 0.795 1.00 0.00 O ATOM 112 CB THR A 12 3.351 -8.484 -0.909 1.00 0.00 C ATOM 113 OG1 THR A 12 4.433 -9.147 -1.590 1.00 0.00 O ATOM 114 CG2 THR A 12 2.042 -9.127 -1.347 1.00 0.00 C ATOM 0 H THR A 12 5.234 -6.369 -0.600 1.00 0.00 H new ATOM 0 HA THR A 12 2.801 -6.804 -2.177 1.00 0.00 H new ATOM 0 HB THR A 12 3.466 -8.585 0.170 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.425 -10.101 -1.365 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.056 -10.188 -1.096 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.210 -8.644 -0.835 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.922 -9.011 -2.424 1.00 0.00 H new ATOM 122 N CYS A 13 1.433 -6.123 -0.164 1.00 0.00 N ATOM 123 CA CYS A 13 0.626 -5.549 0.886 1.00 0.00 C ATOM 124 C CYS A 13 -0.116 -6.676 1.593 1.00 0.00 C ATOM 125 O CYS A 13 -0.617 -7.588 0.929 1.00 0.00 O ATOM 126 CB CYS A 13 -0.397 -4.568 0.295 1.00 0.00 C ATOM 127 SG CYS A 13 0.328 -3.167 -0.616 1.00 0.00 S ATOM 0 H CYS A 13 0.890 -6.444 -0.966 1.00 0.00 H new ATOM 0 HA CYS A 13 1.267 -5.011 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.059 -5.116 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.014 -4.177 1.104 1.00 0.00 H new ATOM 132 N ASN A 14 -0.160 -6.643 2.921 1.00 0.00 N ATOM 133 CA ASN A 14 -0.913 -7.654 3.686 1.00 0.00 C ATOM 134 C ASN A 14 -2.388 -7.521 3.396 1.00 0.00 C ATOM 135 O ASN A 14 -3.087 -8.507 3.191 1.00 0.00 O ATOM 136 CB ASN A 14 -0.675 -7.538 5.197 1.00 0.00 C ATOM 137 CG ASN A 14 0.677 -8.037 5.657 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.830 -9.202 6.019 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.648 -7.174 5.680 1.00 0.00 N ATOM 0 H ASN A 14 0.308 -5.940 3.492 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.554 -8.633 3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.782 -6.494 5.490 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.452 -8.097 5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.573 -7.455 6.006 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.486 -6.215 5.372 1.00 0.00 H new ATOM 146 N THR A 15 -2.851 -6.303 3.393 1.00 0.00 N ATOM 147 CA THR A 15 -4.204 -6.008 3.036 1.00 0.00 C ATOM 148 C THR A 15 -4.307 -5.922 1.494 1.00 0.00 C ATOM 149 O THR A 15 -3.758 -5.002 0.877 1.00 0.00 O ATOM 150 CB THR A 15 -4.633 -4.685 3.698 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.420 -4.794 5.128 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.104 -4.384 3.427 1.00 0.00 C ATOM 0 H THR A 15 -2.295 -5.484 3.640 1.00 0.00 H new ATOM 0 HA THR A 15 -4.872 -6.795 3.388 1.00 0.00 H new ATOM 0 HB THR A 15 -4.039 -3.872 3.280 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.463 -4.718 5.323 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.377 -3.444 3.907 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.267 -4.304 2.352 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.720 -5.189 3.828 1.00 0.00 H new ATOM 160 N PRO A 16 -5.023 -6.882 0.852 1.00 0.00 N ATOM 161 CA PRO A 16 -5.108 -6.984 -0.621 1.00 0.00 C ATOM 162 C PRO A 16 -6.021 -5.956 -1.252 1.00 0.00 C ATOM 163 O PRO A 16 -6.187 -5.886 -2.468 1.00 0.00 O ATOM 164 CB PRO A 16 -5.605 -8.396 -0.858 1.00 0.00 C ATOM 165 CG PRO A 16 -6.404 -8.729 0.359 1.00 0.00 C ATOM 166 CD PRO A 16 -5.789 -7.970 1.511 1.00 0.00 C ATOM 0 HA PRO A 16 -4.144 -6.782 -1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.215 -8.455 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.775 -9.091 -0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.448 -8.446 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.386 -9.802 0.551 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.552 -7.573 2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.140 -8.609 2.110 1.00 0.00 H new ATOM 174 N GLY A 17 -6.590 -5.188 -0.415 1.00 0.00 N ATOM 175 CA GLY A 17 -7.458 -4.095 -0.821 1.00 0.00 C ATOM 176 C GLY A 17 -6.645 -2.849 -1.087 1.00 0.00 C ATOM 177 O GLY A 17 -7.131 -1.862 -1.640 1.00 0.00 O ATOM 0 H GLY A 17 -6.482 -5.279 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.011 -4.375 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.194 -3.898 -0.042 1.00 0.00 H new ATOM 181 N CYS A 18 -5.402 -2.921 -0.702 1.00 0.00 N ATOM 182 CA CYS A 18 -4.485 -1.848 -0.847 1.00 0.00 C ATOM 183 C CYS A 18 -3.520 -2.155 -1.974 1.00 0.00 C ATOM 184 O CYS A 18 -2.980 -3.266 -2.061 1.00 0.00 O ATOM 185 CB CYS A 18 -3.740 -1.650 0.467 1.00 0.00 C ATOM 186 SG CYS A 18 -4.843 -1.453 1.908 1.00 0.00 S ATOM 0 H CYS A 18 -4.998 -3.752 -0.269 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.017 -0.929 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.084 -2.504 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.102 -0.770 0.385 1.00 0.00 H new ATOM 191 N THR A 19 -3.319 -1.188 -2.817 1.00 0.00 N ATOM 192 CA THR A 19 -2.479 -1.304 -3.973 1.00 0.00 C ATOM 193 C THR A 19 -1.067 -0.903 -3.579 1.00 0.00 C ATOM 194 O THR A 19 -0.884 -0.113 -2.663 1.00 0.00 O ATOM 195 CB THR A 19 -2.980 -0.323 -5.030 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.415 -0.396 -5.092 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.414 -0.649 -6.399 1.00 0.00 C ATOM 0 H THR A 19 -3.748 -0.268 -2.717 1.00 0.00 H new ATOM 0 HA THR A 19 -2.494 -2.323 -4.358 1.00 0.00 H new ATOM 0 HB THR A 19 -2.653 0.679 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.714 -0.184 -6.001 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.790 0.068 -7.128 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.326 -0.595 -6.365 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.719 -1.655 -6.689 1.00 0.00 H new ATOM 205 N CYS A 20 -0.089 -1.431 -4.237 1.00 0.00 N ATOM 206 CA CYS A 20 1.251 -1.085 -3.916 1.00 0.00 C ATOM 207 C CYS A 20 1.708 0.135 -4.695 1.00 0.00 C ATOM 208 O CYS A 20 1.969 0.082 -5.911 1.00 0.00 O ATOM 209 CB CYS A 20 2.185 -2.247 -4.143 1.00 0.00 C ATOM 210 SG CYS A 20 3.928 -1.909 -3.700 1.00 0.00 S ATOM 0 H CYS A 20 -0.194 -2.102 -4.998 1.00 0.00 H new ATOM 0 HA CYS A 20 1.278 -0.834 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.833 -3.100 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.139 -2.536 -5.193 1.00 0.00 H new ATOM 215 N SER A 21 1.763 1.220 -4.008 1.00 0.00 N ATOM 216 CA SER A 21 2.279 2.446 -4.501 1.00 0.00 C ATOM 217 C SER A 21 3.602 2.606 -3.787 1.00 0.00 C ATOM 218 O SER A 21 3.752 3.468 -2.918 1.00 0.00 O ATOM 219 CB SER A 21 1.304 3.601 -4.166 1.00 0.00 C ATOM 220 OG SER A 21 1.753 4.867 -4.658 1.00 0.00 O ATOM 0 H SER A 21 1.435 1.279 -3.044 1.00 0.00 H new ATOM 0 HA SER A 21 2.403 2.459 -5.584 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.325 3.378 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.177 3.661 -3.085 1.00 0.00 H new ATOM 0 HG SER A 21 1.102 5.560 -4.421 1.00 0.00 H new ATOM 226 N TRP A 22 4.512 1.677 -4.115 1.00 0.00 N ATOM 227 CA TRP A 22 5.790 1.488 -3.482 1.00 0.00 C ATOM 228 C TRP A 22 6.435 2.799 -3.061 1.00 0.00 C ATOM 229 O TRP A 22 6.525 3.756 -3.848 1.00 0.00 O ATOM 230 CB TRP A 22 6.719 0.670 -4.395 1.00 0.00 C ATOM 231 CG TRP A 22 7.968 0.153 -3.720 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.125 -1.071 -3.155 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.216 0.841 -3.522 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.380 -1.193 -2.621 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.068 -0.038 -2.829 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.691 2.107 -3.860 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.360 0.310 -2.467 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.976 2.454 -3.502 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.797 1.557 -2.811 1.00 0.00 C ATOM 0 H TRP A 22 4.351 1.011 -4.871 1.00 0.00 H new ATOM 0 HA TRP A 22 5.620 0.927 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.161 -0.177 -4.795 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.010 1.289 -5.244 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.367 -1.840 -3.130 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.741 -2.019 -2.143 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.063 2.805 -4.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.997 -0.379 -1.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.354 3.432 -3.759 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.799 1.857 -2.543 1.00 0.00 H new ATOM 250 N PRO A 23 6.920 2.840 -1.831 1.00 0.00 N ATOM 251 CA PRO A 23 6.912 1.687 -0.933 1.00 0.00 C ATOM 252 C PRO A 23 5.656 1.553 -0.041 1.00 0.00 C ATOM 253 O PRO A 23 5.627 0.709 0.864 1.00 0.00 O ATOM 254 CB PRO A 23 8.162 1.934 -0.065 1.00 0.00 C ATOM 255 CG PRO A 23 8.738 3.231 -0.548 1.00 0.00 C ATOM 256 CD PRO A 23 7.610 3.949 -1.223 1.00 0.00 C ATOM 0 HA PRO A 23 6.908 0.756 -1.500 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.901 1.991 0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.881 1.122 -0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.134 3.817 0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.563 3.060 -1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.982 4.491 -0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.960 4.673 -1.959 1.00 0.00 H new ATOM 264 N VAL A 24 4.624 2.324 -0.295 1.00 0.00 N ATOM 265 CA VAL A 24 3.456 2.280 0.564 1.00 0.00 C ATOM 266 C VAL A 24 2.247 1.680 -0.131 1.00 0.00 C ATOM 267 O VAL A 24 2.141 1.706 -1.337 1.00 0.00 O ATOM 268 CB VAL A 24 3.078 3.670 1.127 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.175 4.224 2.011 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.754 4.649 0.004 1.00 0.00 C ATOM 0 H VAL A 24 4.565 2.979 -1.074 1.00 0.00 H new ATOM 0 HA VAL A 24 3.741 1.634 1.394 1.00 0.00 H new ATOM 0 HB VAL A 24 2.184 3.541 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.878 5.202 2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.345 3.546 2.848 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.093 4.323 1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.492 5.617 0.430 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.624 4.761 -0.643 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.914 4.270 -0.578 1.00 0.00 H new ATOM 280 N CYS A 25 1.357 1.121 0.619 1.00 0.00 N ATOM 281 CA CYS A 25 0.168 0.638 0.066 1.00 0.00 C ATOM 282 C CYS A 25 -0.902 1.709 0.145 1.00 0.00 C ATOM 283 O CYS A 25 -1.068 2.373 1.179 1.00 0.00 O ATOM 284 CB CYS A 25 -0.268 -0.554 0.818 1.00 0.00 C ATOM 285 SG CYS A 25 0.937 -1.912 0.857 1.00 0.00 S ATOM 0 H CYS A 25 1.447 0.993 1.627 1.00 0.00 H new ATOM 0 HA CYS A 25 0.332 0.372 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.494 -0.258 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.196 -0.923 0.381 1.00 0.00 H new ATOM 290 N THR A 26 -1.604 1.869 -0.919 1.00 0.00 N ATOM 291 CA THR A 26 -2.650 2.839 -1.028 1.00 0.00 C ATOM 292 C THR A 26 -3.988 2.166 -1.238 1.00 0.00 C ATOM 293 O THR A 26 -4.065 0.965 -1.227 1.00 0.00 O ATOM 294 CB THR A 26 -2.370 3.794 -2.170 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.936 3.064 -3.339 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.356 4.855 -1.776 1.00 0.00 C ATOM 0 H THR A 26 -1.468 1.316 -1.765 1.00 0.00 H new ATOM 0 HA THR A 26 -2.686 3.402 -0.095 1.00 0.00 H new ATOM 0 HB THR A 26 -3.298 4.312 -2.412 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.760 3.692 -4.070 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.180 5.522 -2.620 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.740 5.430 -0.933 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.419 4.375 -1.491 1.00 0.00 H new ATOM 304 N ARG A 27 -5.024 2.928 -1.471 1.00 0.00 N ATOM 305 CA ARG A 27 -6.299 2.410 -1.611 1.00 0.00 C ATOM 306 C ARG A 27 -6.795 2.580 -3.019 1.00 0.00 C ATOM 307 O ARG A 27 -6.399 3.500 -3.734 1.00 0.00 O ATOM 308 CB ARG A 27 -7.257 3.026 -0.565 1.00 0.00 C ATOM 309 CG ARG A 27 -7.177 4.558 -0.338 1.00 0.00 C ATOM 310 CD ARG A 27 -7.607 5.387 -1.539 1.00 0.00 C ATOM 311 NE ARG A 27 -9.019 5.192 -1.907 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.480 5.245 -3.167 1.00 0.00 C ATOM 313 NH1 ARG A 27 -8.625 5.301 -4.186 1.00 0.00 N ATOM 314 NH2 ARG A 27 -10.785 5.195 -3.400 1.00 0.00 N ATOM 0 H ARG A 27 -4.972 3.942 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.265 1.338 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.278 2.782 -0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.074 2.534 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.803 4.821 0.515 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.153 4.823 -0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.438 6.442 -1.323 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.978 5.131 -2.392 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.688 5.005 -1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.620 5.304 -4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.975 5.341 -5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.439 5.116 -2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.134 5.235 -4.358 1.00 0.00 H new ATOM 328 N ASN A 28 -7.597 1.680 -3.405 1.00 0.00 N ATOM 329 CA ASN A 28 -8.282 1.711 -4.687 1.00 0.00 C ATOM 330 C ASN A 28 -9.721 1.316 -4.439 1.00 0.00 C ATOM 331 O ASN A 28 -9.983 0.355 -3.703 1.00 0.00 O ATOM 332 CB ASN A 28 -7.628 0.762 -5.733 1.00 0.00 C ATOM 333 CG ASN A 28 -7.884 -0.725 -5.481 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.841 -1.296 -5.992 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.051 -1.345 -4.699 1.00 0.00 N ATOM 0 H ASN A 28 -7.824 0.860 -2.842 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.215 2.714 -5.107 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.002 1.020 -6.724 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.552 0.937 -5.742 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.184 -2.335 -4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.264 -0.841 -4.290 1.00 0.00 H new ATOM 342 N GLY A 29 -10.643 2.109 -4.939 1.00 0.00 N ATOM 343 CA GLY A 29 -12.077 1.839 -4.788 1.00 0.00 C ATOM 344 C GLY A 29 -12.621 2.138 -3.386 1.00 0.00 C ATOM 345 O GLY A 29 -13.757 2.572 -3.239 1.00 0.00 O ATOM 0 H GLY A 29 -10.433 2.959 -5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.628 2.435 -5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.267 0.792 -5.025 1.00 0.00 H new ATOM 349 N LEU A 30 -11.785 1.918 -2.387 1.00 0.00 N ATOM 350 CA LEU A 30 -12.111 2.089 -0.986 1.00 0.00 C ATOM 351 C LEU A 30 -12.574 3.486 -0.642 1.00 0.00 C ATOM 352 O LEU A 30 -12.039 4.475 -1.147 1.00 0.00 O ATOM 353 CB LEU A 30 -10.929 1.677 -0.120 1.00 0.00 C ATOM 354 CG LEU A 30 -10.653 0.192 -0.121 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.268 -0.108 0.414 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.687 -0.539 0.712 1.00 0.00 C ATOM 0 H LEU A 30 -10.826 1.604 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.959 1.436 -0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.038 2.202 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.112 2.001 0.904 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.709 -0.154 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.098 -1.185 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.522 0.384 -0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.185 0.260 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.474 -1.608 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.653 -0.173 1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.679 -0.363 0.297 1.00 0.00 H new ATOM 368 N PRO A 31 -13.542 3.572 0.249 1.00 0.00 N ATOM 369 CA PRO A 31 -14.139 4.829 0.637 1.00 0.00 C ATOM 370 C PRO A 31 -13.181 5.688 1.430 1.00 0.00 C ATOM 371 O PRO A 31 -12.303 5.173 2.156 1.00 0.00 O ATOM 372 CB PRO A 31 -15.359 4.434 1.476 1.00 0.00 C ATOM 373 CG PRO A 31 -15.111 3.031 1.922 1.00 0.00 C ATOM 374 CD PRO A 31 -14.098 2.429 0.982 1.00 0.00 C ATOM 0 HA PRO A 31 -14.410 5.432 -0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.478 5.100 2.330 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.275 4.501 0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.740 3.014 2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.036 2.455 1.908 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.321 1.893 1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.563 1.713 0.305 1.00 0.00 H new ATOM 382 N VAL A 32 -13.318 6.979 1.283 1.00 0.00 N ATOM 383 CA VAL A 32 -12.470 7.904 1.967 1.00 0.00 C ATOM 384 C VAL A 32 -12.804 7.854 3.436 1.00 0.00 C ATOM 385 O VAL A 32 -13.906 8.210 3.855 1.00 0.00 O ATOM 386 CB VAL A 32 -12.641 9.339 1.461 1.00 0.00 C ATOM 387 CG1 VAL A 32 -11.610 10.260 2.096 1.00 0.00 C ATOM 388 CG2 VAL A 32 -12.573 9.401 -0.052 1.00 0.00 C ATOM 0 H VAL A 32 -14.021 7.413 0.685 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.435 7.617 1.782 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.631 9.684 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.749 11.275 1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.733 10.252 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.608 9.914 1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.698 10.433 -0.380 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -11.606 9.028 -0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -13.367 8.787 -0.477 1.00 0.00 H new ATOM 398 N THR A 33 -11.884 7.389 4.183 1.00 0.00 N ATOM 399 CA THR A 33 -12.067 7.189 5.592 1.00 0.00 C ATOM 400 C THR A 33 -11.085 8.089 6.385 1.00 0.00 C ATOM 401 O THR A 33 -11.048 8.083 7.616 1.00 0.00 O ATOM 402 CB THR A 33 -11.859 5.682 5.915 1.00 0.00 C ATOM 403 OG1 THR A 33 -12.631 4.893 4.968 1.00 0.00 O ATOM 404 CG2 THR A 33 -12.342 5.336 7.314 1.00 0.00 C ATOM 0 H THR A 33 -10.959 7.127 3.842 1.00 0.00 H new ATOM 0 HA THR A 33 -13.077 7.470 5.889 1.00 0.00 H new ATOM 0 HB THR A 33 -10.793 5.466 5.848 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.268 5.017 4.066 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.180 4.275 7.503 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.788 5.923 8.046 1.00 0.00 H new ATOM 0 HG23 THR A 33 -13.405 5.561 7.398 1.00 0.00 H new TER 412 THR A 33