USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 129:sc= 1.23 USER MOD Set 1.2: A 23 THR OG1 : rot 45:sc= 1.14 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 1.1 (180deg=0.339) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0502 X(o=-0.05,f=-0.05) USER MOD Single : A 12 THR OG1 : rot 100:sc= 1.2 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.833 1.546 4.864 1.00 0.00 N ATOM 2 CA CYS A 1 1.910 2.548 4.345 1.00 0.00 C ATOM 3 C CYS A 1 0.585 2.488 5.097 1.00 0.00 C ATOM 4 O CYS A 1 0.029 3.514 5.483 1.00 0.00 O ATOM 5 CB CYS A 1 1.682 2.318 2.850 1.00 0.00 C ATOM 6 SG CYS A 1 3.132 1.619 1.994 1.00 0.00 S ATOM 0 H3 CYS A 1 3.514 1.284 4.123 1.00 0.00 H new ATOM 0 HA CYS A 1 2.344 3.537 4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.834 1.646 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.414 3.265 2.381 1.00 0.00 H new ATOM 11 N GLY A 2 0.090 1.270 5.305 1.00 0.00 N ATOM 12 CA GLY A 2 -1.162 1.071 6.019 1.00 0.00 C ATOM 13 C GLY A 2 -2.388 1.398 5.184 1.00 0.00 C ATOM 14 O GLY A 2 -3.434 0.769 5.335 1.00 0.00 O ATOM 0 H GLY A 2 0.538 0.410 4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.223 0.034 6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.164 1.693 6.914 1.00 0.00 H new ATOM 18 N GLU A 3 -2.255 2.397 4.323 1.00 0.00 N ATOM 19 CA GLU A 3 -3.344 2.846 3.466 1.00 0.00 C ATOM 20 C GLU A 3 -3.937 1.709 2.634 1.00 0.00 C ATOM 21 O GLU A 3 -3.222 0.835 2.124 1.00 0.00 O ATOM 22 CB GLU A 3 -2.863 3.970 2.547 1.00 0.00 C ATOM 23 CG GLU A 3 -1.670 3.592 1.685 1.00 0.00 C ATOM 24 CD GLU A 3 -1.359 4.641 0.643 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.265 4.980 -0.140 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.209 5.121 0.594 1.00 0.00 O ATOM 0 H GLU A 3 -1.388 2.920 4.199 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.134 3.218 4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.685 4.273 1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.600 4.836 3.155 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.797 3.445 2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.868 2.641 1.191 1.00 0.00 H new ATOM 33 N THR A 4 -5.252 1.738 2.503 1.00 0.00 N ATOM 34 CA THR A 4 -5.980 0.744 1.741 1.00 0.00 C ATOM 35 C THR A 4 -6.083 1.178 0.282 1.00 0.00 C ATOM 36 O THR A 4 -6.729 2.177 -0.034 1.00 0.00 O ATOM 37 CB THR A 4 -7.396 0.561 2.325 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.305 0.206 3.710 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.182 -0.503 1.572 1.00 0.00 C ATOM 0 H THR A 4 -5.844 2.454 2.924 1.00 0.00 H new ATOM 0 HA THR A 4 -5.443 -0.203 1.798 1.00 0.00 H new ATOM 0 HB THR A 4 -7.927 1.507 2.218 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.206 0.092 4.078 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.174 -0.603 2.013 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.277 -0.213 0.526 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.658 -1.457 1.637 1.00 0.00 H new ATOM 47 N CYS A 5 -5.451 0.429 -0.606 1.00 0.00 N ATOM 48 CA CYS A 5 -5.481 0.756 -2.023 1.00 0.00 C ATOM 49 C CYS A 5 -6.686 0.103 -2.696 1.00 0.00 C ATOM 50 O CYS A 5 -6.548 -0.679 -3.633 1.00 0.00 O ATOM 51 CB CYS A 5 -4.173 0.334 -2.702 1.00 0.00 C ATOM 52 SG CYS A 5 -3.787 -1.443 -2.583 1.00 0.00 S ATOM 0 H CYS A 5 -4.913 -0.406 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.580 1.836 -2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.221 0.611 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.352 0.900 -2.261 1.00 0.00 H new ATOM 57 N PHE A 6 -7.870 0.439 -2.192 1.00 0.00 N ATOM 58 CA PHE A 6 -9.125 -0.097 -2.712 1.00 0.00 C ATOM 59 C PHE A 6 -9.227 0.103 -4.223 1.00 0.00 C ATOM 60 O PHE A 6 -9.605 -0.812 -4.954 1.00 0.00 O ATOM 61 CB PHE A 6 -10.307 0.581 -2.011 1.00 0.00 C ATOM 62 CG PHE A 6 -11.652 0.049 -2.423 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.934 -1.305 -2.338 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.635 0.906 -2.891 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.170 -1.795 -2.714 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.873 0.421 -3.267 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.141 -0.930 -3.179 1.00 0.00 C ATOM 0 H PHE A 6 -7.987 1.088 -1.414 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.149 -1.168 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.195 0.460 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.273 1.651 -2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.179 -1.985 -1.974 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.431 1.964 -2.963 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.376 -2.853 -2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.631 1.099 -3.630 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.108 -1.310 -3.473 1.00 0.00 H new ATOM 77 N GLY A 7 -8.881 1.301 -4.684 1.00 0.00 N ATOM 78 CA GLY A 7 -8.938 1.590 -6.105 1.00 0.00 C ATOM 79 C GLY A 7 -7.611 1.364 -6.804 1.00 0.00 C ATOM 80 O GLY A 7 -7.352 1.949 -7.852 1.00 0.00 O ATOM 0 H GLY A 7 -8.563 2.075 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.699 0.963 -6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.248 2.625 -6.249 1.00 0.00 H new ATOM 84 N GLY A 8 -6.775 0.506 -6.226 1.00 0.00 N ATOM 85 CA GLY A 8 -5.479 0.207 -6.814 1.00 0.00 C ATOM 86 C GLY A 8 -4.581 1.427 -6.915 1.00 0.00 C ATOM 87 O GLY A 8 -3.883 1.614 -7.908 1.00 0.00 O ATOM 0 H GLY A 8 -6.973 0.010 -5.357 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.981 -0.556 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.625 -0.214 -7.809 1.00 0.00 H new ATOM 91 N THR A 9 -4.597 2.260 -5.885 1.00 0.00 N ATOM 92 CA THR A 9 -3.781 3.463 -5.863 1.00 0.00 C ATOM 93 C THR A 9 -3.248 3.705 -4.455 1.00 0.00 C ATOM 94 O THR A 9 -3.892 3.332 -3.474 1.00 0.00 O ATOM 95 CB THR A 9 -4.584 4.701 -6.312 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.471 4.352 -7.384 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.657 5.816 -6.773 1.00 0.00 C ATOM 0 H THR A 9 -5.168 2.123 -5.051 1.00 0.00 H new ATOM 0 HA THR A 9 -2.956 3.312 -6.559 1.00 0.00 H new ATOM 0 HB THR A 9 -5.160 5.054 -5.457 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.977 5.144 -7.661 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.249 6.676 -7.084 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.000 6.105 -5.953 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.057 5.466 -7.613 1.00 0.00 H new ATOM 105 N CYS A 10 -2.081 4.323 -4.365 1.00 0.00 N ATOM 106 CA CYS A 10 -1.463 4.617 -3.079 1.00 0.00 C ATOM 107 C CYS A 10 -0.981 6.062 -3.050 1.00 0.00 C ATOM 108 O CYS A 10 -0.502 6.588 -4.057 1.00 0.00 O ATOM 109 CB CYS A 10 -0.297 3.660 -2.809 1.00 0.00 C ATOM 110 SG CYS A 10 -0.740 1.892 -2.923 1.00 0.00 S ATOM 0 H CYS A 10 -1.539 4.633 -5.172 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.207 4.478 -2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.503 3.869 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.100 3.860 -1.814 1.00 0.00 H new ATOM 115 N ASN A 11 -1.133 6.698 -1.899 1.00 0.00 N ATOM 116 CA ASN A 11 -0.741 8.090 -1.713 1.00 0.00 C ATOM 117 C ASN A 11 0.713 8.199 -1.255 1.00 0.00 C ATOM 118 O ASN A 11 1.311 9.276 -1.288 1.00 0.00 O ATOM 119 CB ASN A 11 -1.664 8.750 -0.681 1.00 0.00 C ATOM 120 CG ASN A 11 -1.386 10.230 -0.491 1.00 0.00 C ATOM 121 OD1 ASN A 11 -1.570 11.034 -1.403 1.00 0.00 O ATOM 122 ND2 ASN A 11 -0.940 10.600 0.701 1.00 0.00 N ATOM 0 H ASN A 11 -1.532 6.265 -1.066 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.832 8.603 -2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.700 8.619 -0.993 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.552 8.240 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.737 11.582 0.887 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.800 9.903 1.432 1.00 0.00 H new ATOM 129 N THR A 12 1.277 7.088 -0.809 1.00 0.00 N ATOM 130 CA THR A 12 2.646 7.085 -0.324 1.00 0.00 C ATOM 131 C THR A 12 3.614 6.539 -1.378 1.00 0.00 C ATOM 132 O THR A 12 3.438 5.435 -1.897 1.00 0.00 O ATOM 133 CB THR A 12 2.757 6.235 0.955 1.00 0.00 C ATOM 134 OG1 THR A 12 1.658 6.527 1.826 1.00 0.00 O ATOM 135 CG2 THR A 12 4.066 6.502 1.679 1.00 0.00 C ATOM 0 H THR A 12 0.810 6.182 -0.773 1.00 0.00 H new ATOM 0 HA THR A 12 2.918 8.118 -0.106 1.00 0.00 H new ATOM 0 HB THR A 12 2.732 5.184 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.974 5.831 1.734 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.116 5.888 2.578 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.901 6.255 1.024 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.121 7.555 1.955 1.00 0.00 H new ATOM 143 N PRO A 13 4.656 7.324 -1.712 1.00 0.00 N ATOM 144 CA PRO A 13 5.660 6.937 -2.706 1.00 0.00 C ATOM 145 C PRO A 13 6.455 5.703 -2.282 1.00 0.00 C ATOM 146 O PRO A 13 6.940 5.613 -1.149 1.00 0.00 O ATOM 147 CB PRO A 13 6.579 8.161 -2.795 1.00 0.00 C ATOM 148 CG PRO A 13 6.356 8.909 -1.525 1.00 0.00 C ATOM 149 CD PRO A 13 4.926 8.656 -1.145 1.00 0.00 C ATOM 0 HA PRO A 13 5.200 6.667 -3.657 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.622 7.863 -2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.335 8.775 -3.662 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.034 8.565 -0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.541 9.974 -1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.789 8.668 -0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.260 9.412 -1.560 1.00 0.00 H new ATOM 157 N GLY A 14 6.580 4.752 -3.196 1.00 0.00 N ATOM 158 CA GLY A 14 7.302 3.532 -2.905 1.00 0.00 C ATOM 159 C GLY A 14 6.374 2.426 -2.453 1.00 0.00 C ATOM 160 O GLY A 14 6.780 1.273 -2.319 1.00 0.00 O ATOM 0 H GLY A 14 6.192 4.805 -4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.846 3.210 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.044 3.724 -2.130 1.00 0.00 H new ATOM 164 N CYS A 15 5.120 2.778 -2.225 1.00 0.00 N ATOM 165 CA CYS A 15 4.127 1.813 -1.795 1.00 0.00 C ATOM 166 C CYS A 15 3.476 1.155 -3.006 1.00 0.00 C ATOM 167 O CYS A 15 3.057 1.828 -3.947 1.00 0.00 O ATOM 168 CB CYS A 15 3.076 2.495 -0.916 1.00 0.00 C ATOM 169 SG CYS A 15 3.709 3.070 0.695 1.00 0.00 S ATOM 0 H CYS A 15 4.766 3.729 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 15 4.616 1.038 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.663 3.347 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.255 1.799 -0.744 1.00 0.00 H new ATOM 174 N SER A 16 3.401 -0.166 -2.970 1.00 0.00 N ATOM 175 CA SER A 16 2.809 -0.940 -4.042 1.00 0.00 C ATOM 176 C SER A 16 1.492 -1.522 -3.560 1.00 0.00 C ATOM 177 O SER A 16 1.401 -1.998 -2.426 1.00 0.00 O ATOM 178 CB SER A 16 3.765 -2.055 -4.466 1.00 0.00 C ATOM 179 OG SER A 16 5.065 -1.540 -4.698 1.00 0.00 O ATOM 0 H SER A 16 3.750 -0.729 -2.195 1.00 0.00 H new ATOM 0 HA SER A 16 2.625 -0.300 -4.905 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.805 -2.821 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.392 -2.536 -5.370 1.00 0.00 H new ATOM 0 HG SER A 16 5.662 -2.269 -4.967 1.00 0.00 H new ATOM 185 N CYS A 17 0.473 -1.458 -4.395 1.00 0.00 N ATOM 186 CA CYS A 17 -0.833 -1.960 -4.015 1.00 0.00 C ATOM 187 C CYS A 17 -0.868 -3.478 -3.959 1.00 0.00 C ATOM 188 O CYS A 17 -0.662 -4.161 -4.962 1.00 0.00 O ATOM 189 CB CYS A 17 -1.911 -1.462 -4.972 1.00 0.00 C ATOM 190 SG CYS A 17 -3.595 -2.002 -4.527 1.00 0.00 S ATOM 0 H CYS A 17 0.523 -1.066 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.034 -1.577 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.884 -0.373 -5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.681 -1.812 -5.978 1.00 0.00 H new ATOM 195 N THR A 18 -1.176 -3.980 -2.783 1.00 0.00 N ATOM 196 CA THR A 18 -1.307 -5.398 -2.543 1.00 0.00 C ATOM 197 C THR A 18 -2.700 -5.616 -1.974 1.00 0.00 C ATOM 198 O THR A 18 -2.865 -5.913 -0.790 1.00 0.00 O ATOM 199 CB THR A 18 -0.230 -5.915 -1.564 1.00 0.00 C ATOM 200 OG1 THR A 18 1.063 -5.449 -1.979 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.223 -7.436 -1.511 1.00 0.00 C ATOM 0 H THR A 18 -1.344 -3.406 -1.957 1.00 0.00 H new ATOM 0 HA THR A 18 -1.166 -5.953 -3.470 1.00 0.00 H new ATOM 0 HB THR A 18 -0.463 -5.534 -0.570 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.520 -5.033 -1.219 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.545 -7.772 -0.814 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.197 -7.793 -1.177 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.011 -7.834 -2.504 1.00 0.00 H new ATOM 209 N TRP A 19 -3.688 -5.369 -2.840 1.00 0.00 N ATOM 210 CA TRP A 19 -5.112 -5.440 -2.509 1.00 0.00 C ATOM 211 C TRP A 19 -5.414 -6.445 -1.397 1.00 0.00 C ATOM 212 O TRP A 19 -5.007 -7.606 -1.463 1.00 0.00 O ATOM 213 CB TRP A 19 -5.922 -5.794 -3.759 1.00 0.00 C ATOM 214 CG TRP A 19 -7.227 -5.061 -3.846 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.483 -3.923 -4.555 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.448 -5.401 -3.179 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.792 -3.543 -4.383 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.405 -4.434 -3.541 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.825 -6.432 -2.317 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.713 -4.471 -3.066 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.120 -6.464 -1.843 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.053 -5.490 -2.219 1.00 0.00 C ATOM 0 H TRP A 19 -3.515 -5.109 -3.811 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.401 -4.456 -2.140 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.327 -5.570 -4.645 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.114 -6.867 -3.767 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.761 -3.398 -5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.235 -2.731 -4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.115 -7.192 -2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.434 -3.721 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.419 -7.254 -1.170 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.060 -5.544 -1.833 1.00 0.00 H new ATOM 233 N PRO A 20 -6.127 -5.999 -0.348 1.00 0.00 N ATOM 234 CA PRO A 20 -6.631 -4.634 -0.231 1.00 0.00 C ATOM 235 C PRO A 20 -5.754 -3.711 0.620 1.00 0.00 C ATOM 236 O PRO A 20 -6.269 -2.826 1.297 1.00 0.00 O ATOM 237 CB PRO A 20 -7.958 -4.874 0.480 1.00 0.00 C ATOM 238 CG PRO A 20 -7.703 -6.042 1.386 1.00 0.00 C ATOM 239 CD PRO A 20 -6.523 -6.802 0.815 1.00 0.00 C ATOM 0 HA PRO A 20 -6.680 -4.132 -1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.268 -3.995 1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.754 -5.092 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.488 -5.703 2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.582 -6.683 1.444 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.712 -6.887 1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.800 -7.816 0.527 1.00 0.00 H new ATOM 247 N ILE A 21 -4.441 -3.903 0.605 1.00 0.00 N ATOM 248 CA ILE A 21 -3.562 -3.066 1.409 1.00 0.00 C ATOM 249 C ILE A 21 -2.289 -2.700 0.654 1.00 0.00 C ATOM 250 O ILE A 21 -1.681 -3.529 -0.013 1.00 0.00 O ATOM 251 CB ILE A 21 -3.185 -3.759 2.745 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.447 -5.078 2.484 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.431 -4.005 3.589 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.947 -5.757 3.742 1.00 0.00 C ATOM 0 H ILE A 21 -3.968 -4.619 0.054 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.116 -2.153 1.627 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.517 -3.096 3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.114 -5.759 1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.600 -4.886 1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.148 -4.492 4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.916 -3.054 3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.121 -4.646 3.040 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.436 -6.683 3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.254 -5.096 4.261 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.791 -5.982 4.394 1.00 0.00 H new ATOM 266 N CYS A 22 -1.884 -1.453 0.763 1.00 0.00 N ATOM 267 CA CYS A 22 -0.673 -1.001 0.098 1.00 0.00 C ATOM 268 C CYS A 22 0.537 -1.320 0.960 1.00 0.00 C ATOM 269 O CYS A 22 0.481 -1.260 2.191 1.00 0.00 O ATOM 270 CB CYS A 22 -0.733 0.486 -0.218 1.00 0.00 C ATOM 271 SG CYS A 22 0.426 0.998 -1.523 1.00 0.00 S ATOM 0 H CYS A 22 -2.369 -0.735 1.301 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.585 -1.531 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.747 0.744 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.519 1.051 0.689 1.00 0.00 H new ATOM 276 N THR A 23 1.614 -1.685 0.301 1.00 0.00 N ATOM 277 CA THR A 23 2.849 -2.056 0.977 1.00 0.00 C ATOM 278 C THR A 23 4.064 -1.477 0.269 1.00 0.00 C ATOM 279 O THR A 23 4.258 -1.705 -0.921 1.00 0.00 O ATOM 280 CB THR A 23 3.001 -3.591 1.026 1.00 0.00 C ATOM 281 OG1 THR A 23 2.706 -4.150 -0.261 1.00 0.00 O ATOM 282 CG2 THR A 23 2.084 -4.209 2.072 1.00 0.00 C ATOM 0 H THR A 23 1.664 -1.735 -0.717 1.00 0.00 H new ATOM 0 HA THR A 23 2.794 -1.652 1.988 1.00 0.00 H new ATOM 0 HB THR A 23 4.031 -3.817 1.301 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.155 -3.626 -0.956 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.217 -5.291 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.330 -3.807 3.055 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.047 -3.973 1.832 1.00 0.00 H new ATOM 290 N ARG A 24 4.895 -0.754 1.003 1.00 0.00 N ATOM 291 CA ARG A 24 6.094 -0.179 0.429 1.00 0.00 C ATOM 292 C ARG A 24 7.233 -1.161 0.601 1.00 0.00 C ATOM 293 O ARG A 24 7.449 -1.673 1.698 1.00 0.00 O ATOM 294 CB ARG A 24 6.398 1.189 1.061 1.00 0.00 C ATOM 295 CG ARG A 24 7.511 1.215 2.102 1.00 0.00 C ATOM 296 CD ARG A 24 8.845 1.574 1.468 1.00 0.00 C ATOM 297 NE ARG A 24 8.789 2.863 0.777 1.00 0.00 N ATOM 298 CZ ARG A 24 9.770 3.344 0.013 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.864 2.623 -0.211 1.00 0.00 N ATOM 300 NH2 ARG A 24 9.638 4.540 -0.555 1.00 0.00 N ATOM 0 H ARG A 24 4.759 -0.554 1.994 1.00 0.00 H new ATOM 0 HA ARG A 24 5.952 0.001 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.658 1.885 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.485 1.563 1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.268 1.938 2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.585 0.240 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.616 1.607 2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.133 0.795 0.762 1.00 0.00 H new ATOM 0 HE ARG A 24 7.947 3.428 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.957 1.695 0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.611 2.997 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.789 5.085 -0.405 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.386 4.912 -1.140 1.00 0.00 H new ATOM 314 N ASP A 25 7.929 -1.436 -0.491 1.00 0.00 N ATOM 315 CA ASP A 25 9.046 -2.386 -0.492 1.00 0.00 C ATOM 316 C ASP A 25 8.596 -3.739 0.067 1.00 0.00 C ATOM 317 O ASP A 25 9.379 -4.474 0.666 1.00 0.00 O ATOM 318 CB ASP A 25 10.226 -1.839 0.325 1.00 0.00 C ATOM 319 CG ASP A 25 10.762 -0.528 -0.221 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.354 -0.124 -1.329 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.580 0.120 0.470 1.00 0.00 O ATOM 0 H ASP A 25 7.742 -1.013 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 25 9.376 -2.524 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.911 -1.695 1.358 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.028 -2.578 0.336 1.00 0.00 H new ATOM 326 N GLY A 26 7.314 -4.053 -0.133 1.00 0.00 N ATOM 327 CA GLY A 26 6.756 -5.301 0.353 1.00 0.00 C ATOM 328 C GLY A 26 6.469 -5.272 1.844 1.00 0.00 C ATOM 329 O GLY A 26 6.238 -6.309 2.461 1.00 0.00 O ATOM 0 H GLY A 26 6.650 -3.457 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.834 -5.517 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.450 -6.113 0.136 1.00 0.00 H new ATOM 333 N LEU A 27 6.482 -4.079 2.427 1.00 0.00 N ATOM 334 CA LEU A 27 6.225 -3.917 3.849 1.00 0.00 C ATOM 335 C LEU A 27 4.972 -3.076 4.082 1.00 0.00 C ATOM 336 O LEU A 27 4.802 -2.012 3.477 1.00 0.00 O ATOM 337 CB LEU A 27 7.426 -3.261 4.534 1.00 0.00 C ATOM 338 CG LEU A 27 8.741 -4.038 4.438 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.876 -3.241 5.059 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.610 -5.395 5.116 1.00 0.00 C ATOM 0 H LEU A 27 6.669 -3.207 1.932 1.00 0.00 H new ATOM 0 HA LEU A 27 6.064 -4.906 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.575 -2.272 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.187 -3.114 5.587 1.00 0.00 H new ATOM 0 HG LEU A 27 8.969 -4.200 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.804 -3.808 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.986 -2.293 4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.654 -3.049 6.109 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.554 -5.933 5.038 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.359 -5.254 6.167 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.823 -5.971 4.629 1.00 0.00 H new ATOM 352 N PRO A 28 4.075 -3.545 4.963 1.00 0.00 N ATOM 353 CA PRO A 28 2.825 -2.844 5.286 1.00 0.00 C ATOM 354 C PRO A 28 3.048 -1.622 6.176 1.00 0.00 C ATOM 355 O PRO A 28 2.436 -1.486 7.233 1.00 0.00 O ATOM 356 CB PRO A 28 2.009 -3.908 6.020 1.00 0.00 C ATOM 357 CG PRO A 28 3.026 -4.795 6.649 1.00 0.00 C ATOM 358 CD PRO A 28 4.209 -4.807 5.718 1.00 0.00 C ATOM 0 HA PRO A 28 2.336 -2.449 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.356 -3.460 6.769 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.371 -4.462 5.332 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.310 -4.424 7.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.631 -5.801 6.789 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.150 -4.847 6.267 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.189 -5.673 5.057 1.00 0.00 H new ATOM 366 N VAL A 29 3.931 -0.740 5.738 1.00 0.00 N ATOM 367 CA VAL A 29 4.246 0.469 6.484 1.00 0.00 C ATOM 368 C VAL A 29 3.292 1.591 6.103 1.00 0.00 C ATOM 369 O VAL A 29 2.982 2.465 6.909 1.00 0.00 O ATOM 370 CB VAL A 29 5.705 0.920 6.235 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.064 2.117 7.104 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.671 -0.228 6.484 1.00 0.00 C ATOM 0 H VAL A 29 4.446 -0.839 4.863 1.00 0.00 H new ATOM 0 HA VAL A 29 4.132 0.242 7.544 1.00 0.00 H new ATOM 0 HB VAL A 29 5.789 1.223 5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.095 2.413 6.908 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.398 2.948 6.872 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.957 1.849 8.155 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.692 0.110 6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.577 -0.565 7.516 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.437 -1.053 5.811 1.00 0.00 H new