USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 Single : A 1 LEU N :NH3+ -123:sc= 0.0774 (180deg=-0.443) USER MOD Single : A 8 ASN : amide:sc= -0.0843 X(o=-0.084,f=-0.084) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.313 USER MOD Single : A 14 ASN : amide:sc= -0.416 K(o=-0.42,f=-2.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0797 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 32 SER OG : rot -48:sc= 0.0941 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -14.975 -6.859 -4.212 1.00 0.00 N ATOM 2 CA LEU A 1 -13.726 -7.390 -3.595 1.00 0.00 C ATOM 3 C LEU A 1 -13.292 -6.472 -2.451 1.00 0.00 C ATOM 4 O LEU A 1 -13.985 -5.535 -2.100 1.00 0.00 O ATOM 5 CB LEU A 1 -12.618 -7.445 -4.650 1.00 0.00 C ATOM 6 CG LEU A 1 -12.902 -8.583 -5.631 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.189 -8.304 -6.956 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.388 -9.900 -5.045 1.00 0.00 C ATOM 0 H1 LEU A 1 -15.717 -7.587 -4.174 1.00 0.00 H new ATOM 0 H2 LEU A 1 -15.289 -6.016 -3.690 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.791 -6.603 -5.203 1.00 0.00 H new ATOM 0 HA LEU A 1 -13.911 -8.392 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.562 -6.496 -5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -11.651 -7.598 -4.170 1.00 0.00 H new ATOM 0 HG LEU A 1 -13.976 -8.655 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.391 -9.115 -7.656 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -12.552 -7.365 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.115 -8.233 -6.783 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.590 -10.712 -5.743 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -11.314 -9.827 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.894 -10.100 -4.100 1.00 0.00 H new ATOM 22 N LEU A 2 -12.148 -6.733 -1.872 1.00 0.00 N ATOM 23 CA LEU A 2 -11.655 -5.881 -0.752 1.00 0.00 C ATOM 24 C LEU A 2 -10.501 -5.011 -1.262 1.00 0.00 C ATOM 25 O LEU A 2 -10.363 -4.793 -2.452 1.00 0.00 O ATOM 26 CB LEU A 2 -11.172 -6.779 0.394 1.00 0.00 C ATOM 27 CG LEU A 2 -12.273 -7.775 0.764 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.698 -8.856 1.681 1.00 0.00 C ATOM 29 CD2 LEU A 2 -13.401 -7.040 1.490 1.00 0.00 C ATOM 0 H LEU A 2 -11.532 -7.504 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.457 -5.240 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.270 -7.313 0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.911 -6.171 1.260 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.663 -8.238 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.483 -9.565 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.893 -9.380 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.308 -8.394 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.186 -7.749 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.010 -6.577 2.396 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.812 -6.269 0.838 1.00 0.00 H new ATOM 41 N ALA A 3 -9.676 -4.509 -0.378 1.00 0.00 N ATOM 42 CA ALA A 3 -8.536 -3.651 -0.815 1.00 0.00 C ATOM 43 C ALA A 3 -7.364 -3.810 0.162 1.00 0.00 C ATOM 44 O ALA A 3 -7.021 -2.898 0.892 1.00 0.00 O ATOM 45 CB ALA A 3 -8.987 -2.187 -0.849 1.00 0.00 C ATOM 0 H ALA A 3 -9.744 -4.657 0.629 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.213 -3.955 -1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.156 -1.558 -1.168 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.815 -2.078 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.311 -1.883 0.146 1.00 0.00 H new ATOM 51 N CYS A 4 -6.743 -4.964 0.172 1.00 0.00 N ATOM 52 CA CYS A 4 -5.587 -5.196 1.087 1.00 0.00 C ATOM 53 C CYS A 4 -5.033 -6.600 0.844 1.00 0.00 C ATOM 54 O CYS A 4 -5.527 -7.575 1.380 1.00 0.00 O ATOM 55 CB CYS A 4 -6.043 -5.057 2.547 1.00 0.00 C ATOM 56 SG CYS A 4 -4.643 -5.291 3.683 1.00 0.00 S ATOM 0 H CYS A 4 -6.990 -5.758 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.809 -4.458 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.484 -4.072 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.819 -5.792 2.762 1.00 0.00 H new ATOM 61 N LEU A 5 -4.010 -6.705 0.037 1.00 0.00 N ATOM 62 CA LEU A 5 -3.412 -8.041 -0.254 1.00 0.00 C ATOM 63 C LEU A 5 -1.920 -8.022 0.086 1.00 0.00 C ATOM 64 O LEU A 5 -1.136 -8.742 -0.503 1.00 0.00 O ATOM 65 CB LEU A 5 -3.591 -8.365 -1.739 1.00 0.00 C ATOM 66 CG LEU A 5 -3.025 -7.220 -2.585 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.387 -7.787 -3.855 1.00 0.00 C ATOM 68 CD2 LEU A 5 -4.156 -6.262 -2.969 1.00 0.00 C ATOM 0 H LEU A 5 -3.561 -5.920 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.911 -8.800 0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.081 -9.297 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.647 -8.511 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.271 -6.683 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.985 -6.971 -4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.581 -8.469 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.140 -8.325 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.754 -5.447 -3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.909 -6.800 -3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.611 -5.856 -2.066 1.00 0.00 H new ATOM 80 N PHE A 6 -1.522 -7.203 1.028 1.00 0.00 N ATOM 81 CA PHE A 6 -0.079 -7.137 1.404 1.00 0.00 C ATOM 82 C PHE A 6 0.070 -7.338 2.917 1.00 0.00 C ATOM 83 O PHE A 6 0.403 -8.415 3.375 1.00 0.00 O ATOM 84 CB PHE A 6 0.485 -5.767 0.996 1.00 0.00 C ATOM 85 CG PHE A 6 1.459 -5.932 -0.150 1.00 0.00 C ATOM 86 CD1 PHE A 6 0.984 -6.060 -1.460 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.836 -5.958 0.102 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.885 -6.215 -2.519 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.738 -6.113 -0.958 1.00 0.00 C ATOM 90 CZ PHE A 6 3.262 -6.241 -2.269 1.00 0.00 C ATOM 0 H PHE A 6 -2.135 -6.578 1.552 1.00 0.00 H new ATOM 0 HA PHE A 6 0.473 -7.923 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.327 -5.103 0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.985 -5.302 1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.078 -6.039 -1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.202 -5.859 1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.518 -6.315 -3.530 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.800 -6.134 -0.765 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.957 -6.360 -3.087 1.00 0.00 H new ATOM 100 N GLY A 7 -0.171 -6.310 3.692 1.00 0.00 N ATOM 101 CA GLY A 7 -0.041 -6.436 5.174 1.00 0.00 C ATOM 102 C GLY A 7 1.402 -6.136 5.589 1.00 0.00 C ATOM 103 O GLY A 7 1.891 -6.654 6.575 1.00 0.00 O ATOM 0 H GLY A 7 -0.453 -5.388 3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.724 -5.746 5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.320 -7.441 5.490 1.00 0.00 H new ATOM 107 N ASN A 8 2.083 -5.304 4.842 1.00 0.00 N ATOM 108 CA ASN A 8 3.497 -4.964 5.186 1.00 0.00 C ATOM 109 C ASN A 8 3.766 -3.498 4.841 1.00 0.00 C ATOM 110 O ASN A 8 2.869 -2.769 4.458 1.00 0.00 O ATOM 111 CB ASN A 8 4.445 -5.860 4.386 1.00 0.00 C ATOM 112 CG ASN A 8 4.455 -7.264 4.995 1.00 0.00 C ATOM 113 OD1 ASN A 8 3.877 -8.180 4.447 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.095 -7.470 6.113 1.00 0.00 N ATOM 0 H ASN A 8 1.720 -4.845 4.007 1.00 0.00 H new ATOM 0 HA ASN A 8 3.661 -5.122 6.252 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.127 -5.906 3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.451 -5.441 4.394 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.110 -8.402 6.528 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.580 -6.699 6.572 1.00 0.00 H new ATOM 121 N GLY A 9 4.994 -3.060 4.977 1.00 0.00 N ATOM 122 CA GLY A 9 5.325 -1.638 4.659 1.00 0.00 C ATOM 123 C GLY A 9 6.218 -1.567 3.414 1.00 0.00 C ATOM 124 O GLY A 9 6.909 -0.589 3.198 1.00 0.00 O ATOM 0 H GLY A 9 5.781 -3.627 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.408 -1.073 4.491 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.833 -1.177 5.506 1.00 0.00 H new ATOM 128 N ARG A 10 6.200 -2.587 2.592 1.00 0.00 N ATOM 129 CA ARG A 10 7.040 -2.577 1.356 1.00 0.00 C ATOM 130 C ARG A 10 6.134 -2.766 0.138 1.00 0.00 C ATOM 131 O ARG A 10 5.284 -3.637 0.121 1.00 0.00 O ATOM 132 CB ARG A 10 8.065 -3.713 1.416 1.00 0.00 C ATOM 133 CG ARG A 10 7.354 -5.035 1.713 1.00 0.00 C ATOM 134 CD ARG A 10 8.388 -6.158 1.813 1.00 0.00 C ATOM 135 NE ARG A 10 7.708 -7.433 2.194 1.00 0.00 N ATOM 136 CZ ARG A 10 8.339 -8.590 2.148 1.00 0.00 C ATOM 137 NH1 ARG A 10 9.594 -8.675 1.766 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.704 -9.678 2.492 1.00 0.00 N ATOM 0 H ARG A 10 5.638 -3.428 2.725 1.00 0.00 H new ATOM 0 HA ARG A 10 7.568 -1.627 1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.601 -3.782 0.470 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.806 -3.506 2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.794 -4.958 2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.634 -5.258 0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.902 -6.279 0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.146 -5.903 2.553 1.00 0.00 H new ATOM 0 HE ARG A 10 6.734 -7.408 2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.103 -7.833 1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.059 -9.583 1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.730 -9.627 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.182 -10.579 2.460 1.00 0.00 H new ATOM 152 N CYS A 11 6.295 -1.947 -0.871 1.00 0.00 N ATOM 153 CA CYS A 11 5.427 -2.070 -2.082 1.00 0.00 C ATOM 154 C CYS A 11 6.174 -1.612 -3.331 1.00 0.00 C ATOM 155 O CYS A 11 7.319 -1.205 -3.282 1.00 0.00 O ATOM 156 CB CYS A 11 4.179 -1.188 -1.923 1.00 0.00 C ATOM 157 SG CYS A 11 4.653 0.468 -1.357 1.00 0.00 S ATOM 0 H CYS A 11 6.988 -1.200 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 11 5.144 -3.118 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.650 -1.118 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.492 -1.642 -1.209 1.00 0.00 H new ATOM 162 N SER A 12 5.503 -1.659 -4.448 1.00 0.00 N ATOM 163 CA SER A 12 6.112 -1.214 -5.734 1.00 0.00 C ATOM 164 C SER A 12 5.143 -0.273 -6.467 1.00 0.00 C ATOM 165 O SER A 12 5.363 0.082 -7.609 1.00 0.00 O ATOM 166 CB SER A 12 6.400 -2.433 -6.611 1.00 0.00 C ATOM 167 OG SER A 12 7.108 -3.403 -5.851 1.00 0.00 O ATOM 0 H SER A 12 4.542 -1.993 -4.526 1.00 0.00 H new ATOM 0 HA SER A 12 7.043 -0.685 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.467 -2.856 -6.983 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.986 -2.138 -7.482 1.00 0.00 H new ATOM 0 HG SER A 12 7.292 -4.186 -6.411 1.00 0.00 H new ATOM 173 N SER A 13 4.071 0.134 -5.820 1.00 0.00 N ATOM 174 CA SER A 13 3.088 1.044 -6.470 1.00 0.00 C ATOM 175 C SER A 13 1.959 1.335 -5.477 1.00 0.00 C ATOM 176 O SER A 13 1.835 0.676 -4.461 1.00 0.00 O ATOM 177 CB SER A 13 2.521 0.371 -7.719 1.00 0.00 C ATOM 178 OG SER A 13 1.323 1.029 -8.114 1.00 0.00 O ATOM 0 H SER A 13 3.840 -0.132 -4.863 1.00 0.00 H new ATOM 0 HA SER A 13 3.573 1.976 -6.759 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.251 0.408 -8.527 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.320 -0.681 -7.518 1.00 0.00 H new ATOM 0 HG SER A 13 0.962 0.597 -8.916 1.00 0.00 H new ATOM 184 N ASN A 14 1.148 2.321 -5.754 1.00 0.00 N ATOM 185 CA ASN A 14 0.030 2.667 -4.824 1.00 0.00 C ATOM 186 C ASN A 14 -0.909 1.467 -4.654 1.00 0.00 C ATOM 187 O ASN A 14 -1.367 1.180 -3.562 1.00 0.00 O ATOM 188 CB ASN A 14 -0.759 3.846 -5.399 1.00 0.00 C ATOM 189 CG ASN A 14 -0.135 5.159 -4.922 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.064 5.248 -4.750 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.904 6.190 -4.703 1.00 0.00 N ATOM 0 H ASN A 14 1.211 2.905 -6.588 1.00 0.00 H new ATOM 0 HA ASN A 14 0.446 2.934 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.755 3.804 -6.488 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.800 3.790 -5.082 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.498 7.071 -4.387 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.911 6.115 -4.848 1.00 0.00 H new ATOM 198 N ARG A 15 -1.207 0.774 -5.724 1.00 0.00 N ATOM 199 CA ARG A 15 -2.128 -0.401 -5.630 1.00 0.00 C ATOM 200 C ARG A 15 -1.442 -1.584 -4.935 1.00 0.00 C ATOM 201 O ARG A 15 -2.085 -2.559 -4.591 1.00 0.00 O ATOM 202 CB ARG A 15 -2.572 -0.811 -7.040 1.00 0.00 C ATOM 203 CG ARG A 15 -4.071 -0.538 -7.218 1.00 0.00 C ATOM 204 CD ARG A 15 -4.291 0.916 -7.648 1.00 0.00 C ATOM 205 NE ARG A 15 -5.012 1.652 -6.564 1.00 0.00 N ATOM 206 CZ ARG A 15 -5.634 2.791 -6.799 1.00 0.00 C ATOM 207 NH1 ARG A 15 -5.646 3.334 -7.995 1.00 0.00 N ATOM 208 NH2 ARG A 15 -6.250 3.395 -5.820 1.00 0.00 N ATOM 0 H ARG A 15 -0.852 0.971 -6.660 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.997 -0.117 -5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.002 -0.256 -7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.365 -1.869 -7.202 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.486 -1.214 -7.966 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.598 -0.734 -6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.333 1.395 -7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.868 0.950 -8.572 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.023 1.264 -5.621 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.167 2.874 -8.769 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.135 4.216 -8.150 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.247 2.986 -4.886 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.735 4.276 -5.989 1.00 0.00 H new ATOM 222 N ASP A 16 -0.157 -1.507 -4.714 1.00 0.00 N ATOM 223 CA ASP A 16 0.557 -2.623 -4.032 1.00 0.00 C ATOM 224 C ASP A 16 0.375 -2.511 -2.507 1.00 0.00 C ATOM 225 O ASP A 16 0.870 -3.335 -1.762 1.00 0.00 O ATOM 226 CB ASP A 16 2.048 -2.539 -4.373 1.00 0.00 C ATOM 227 CG ASP A 16 2.406 -3.608 -5.409 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.736 -3.665 -6.428 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.344 -4.350 -5.168 1.00 0.00 O ATOM 0 H ASP A 16 0.430 -0.716 -4.978 1.00 0.00 H new ATOM 0 HA ASP A 16 0.148 -3.576 -4.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.286 -1.549 -4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.645 -2.679 -3.472 1.00 0.00 H new ATOM 234 N CYS A 17 -0.320 -1.499 -2.037 1.00 0.00 N ATOM 235 CA CYS A 17 -0.516 -1.340 -0.566 1.00 0.00 C ATOM 236 C CYS A 17 -1.928 -1.778 -0.174 1.00 0.00 C ATOM 237 O CYS A 17 -2.670 -2.305 -0.982 1.00 0.00 O ATOM 238 CB CYS A 17 -0.314 0.126 -0.195 1.00 0.00 C ATOM 239 SG CYS A 17 1.418 0.575 -0.454 1.00 0.00 S ATOM 0 H CYS A 17 -0.758 -0.779 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 17 0.205 -1.961 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.960 0.759 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.593 0.291 0.846 1.00 0.00 H new ATOM 244 N CYS A 18 -2.298 -1.574 1.068 1.00 0.00 N ATOM 245 CA CYS A 18 -3.645 -1.982 1.530 1.00 0.00 C ATOM 246 C CYS A 18 -4.570 -0.762 1.577 1.00 0.00 C ATOM 247 O CYS A 18 -4.197 0.327 1.184 1.00 0.00 O ATOM 248 CB CYS A 18 -3.514 -2.577 2.929 1.00 0.00 C ATOM 249 SG CYS A 18 -3.084 -4.332 2.823 1.00 0.00 S ATOM 0 H CYS A 18 -1.713 -1.138 1.781 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.067 -2.717 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.749 -2.041 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.451 -2.457 3.473 1.00 0.00 H new ATOM 254 N GLU A 19 -5.775 -0.943 2.057 1.00 0.00 N ATOM 255 CA GLU A 19 -6.738 0.192 2.136 1.00 0.00 C ATOM 256 C GLU A 19 -6.202 1.253 3.095 1.00 0.00 C ATOM 257 O GLU A 19 -6.187 2.431 2.790 1.00 0.00 O ATOM 258 CB GLU A 19 -8.081 -0.330 2.651 1.00 0.00 C ATOM 259 CG GLU A 19 -9.225 0.400 1.942 1.00 0.00 C ATOM 260 CD GLU A 19 -10.497 -0.446 2.021 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.703 -1.254 1.130 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.243 -0.272 2.970 1.00 0.00 O ATOM 0 H GLU A 19 -6.133 -1.835 2.399 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.867 0.634 1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.157 -1.403 2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.152 -0.178 3.728 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.393 1.372 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.962 0.585 0.900 1.00 0.00 H new ATOM 269 N LEU A 20 -5.763 0.836 4.249 1.00 0.00 N ATOM 270 CA LEU A 20 -5.219 1.802 5.253 1.00 0.00 C ATOM 271 C LEU A 20 -4.037 2.577 4.655 1.00 0.00 C ATOM 272 O LEU A 20 -3.695 3.651 5.114 1.00 0.00 O ATOM 273 CB LEU A 20 -4.750 1.040 6.496 1.00 0.00 C ATOM 274 CG LEU A 20 -3.773 -0.074 6.088 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.569 -0.077 7.033 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.480 -1.432 6.165 1.00 0.00 C ATOM 0 H LEU A 20 -5.756 -0.140 4.545 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.005 2.506 5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.265 1.725 7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.607 0.612 7.016 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.434 0.104 5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.879 -0.868 6.740 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.061 0.886 6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.908 -0.251 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.786 -2.221 5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.822 -1.607 7.185 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.335 -1.436 5.490 1.00 0.00 H new ATOM 288 N THR A 21 -3.419 2.043 3.634 1.00 0.00 N ATOM 289 CA THR A 21 -2.266 2.740 2.996 1.00 0.00 C ATOM 290 C THR A 21 -2.501 2.795 1.480 1.00 0.00 C ATOM 291 O THR A 21 -2.182 1.854 0.786 1.00 0.00 O ATOM 292 CB THR A 21 -0.979 1.965 3.281 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.237 0.570 3.187 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.478 2.300 4.687 1.00 0.00 C ATOM 0 H THR A 21 -3.666 1.148 3.213 1.00 0.00 H new ATOM 0 HA THR A 21 -2.175 3.749 3.397 1.00 0.00 H new ATOM 0 HB THR A 21 -0.218 2.244 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.413 0.072 3.368 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.439 1.747 4.888 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.279 3.369 4.757 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.237 2.023 5.419 1.00 0.00 H new ATOM 302 N PRO A 22 -3.064 3.884 0.997 1.00 0.00 N ATOM 303 CA PRO A 22 -3.365 4.074 -0.451 1.00 0.00 C ATOM 304 C PRO A 22 -2.182 4.711 -1.190 1.00 0.00 C ATOM 305 O PRO A 22 -2.311 5.122 -2.329 1.00 0.00 O ATOM 306 CB PRO A 22 -4.566 5.011 -0.429 1.00 0.00 C ATOM 307 CG PRO A 22 -4.520 5.774 0.887 1.00 0.00 C ATOM 308 CD PRO A 22 -3.489 5.090 1.789 1.00 0.00 C ATOM 0 HA PRO A 22 -3.557 3.137 -0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.532 5.699 -1.274 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.495 4.447 -0.514 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.247 6.815 0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.501 5.776 1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.645 5.747 2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.922 4.806 2.748 1.00 0.00 H new ATOM 316 N VAL A 23 -1.031 4.794 -0.562 1.00 0.00 N ATOM 317 CA VAL A 23 0.147 5.404 -1.248 1.00 0.00 C ATOM 318 C VAL A 23 1.352 4.478 -1.133 1.00 0.00 C ATOM 319 O VAL A 23 1.466 3.686 -0.219 1.00 0.00 O ATOM 320 CB VAL A 23 0.481 6.749 -0.599 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.623 7.428 -1.361 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.749 7.649 -0.633 1.00 0.00 C ATOM 0 H VAL A 23 -0.860 4.467 0.389 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.095 5.554 -2.300 1.00 0.00 H new ATOM 0 HB VAL A 23 0.787 6.580 0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.855 8.385 -0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.506 6.789 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.322 7.594 -2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.512 8.607 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.053 7.810 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.563 7.174 -0.085 1.00 0.00 H new ATOM 332 N CYS A 24 2.253 4.592 -2.064 1.00 0.00 N ATOM 333 CA CYS A 24 3.475 3.752 -2.048 1.00 0.00 C ATOM 334 C CYS A 24 4.647 4.628 -2.489 1.00 0.00 C ATOM 335 O CYS A 24 4.946 4.732 -3.664 1.00 0.00 O ATOM 336 CB CYS A 24 3.288 2.585 -3.018 1.00 0.00 C ATOM 337 SG CYS A 24 4.777 1.553 -3.054 1.00 0.00 S ATOM 0 H CYS A 24 2.192 5.243 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 24 3.666 3.351 -1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.429 1.986 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.076 2.964 -4.018 1.00 0.00 H new ATOM 342 N LYS A 25 5.300 5.262 -1.554 1.00 0.00 N ATOM 343 CA LYS A 25 6.449 6.145 -1.920 1.00 0.00 C ATOM 344 C LYS A 25 7.752 5.521 -1.458 1.00 0.00 C ATOM 345 O LYS A 25 7.842 4.935 -0.401 1.00 0.00 O ATOM 346 CB LYS A 25 6.293 7.519 -1.280 1.00 0.00 C ATOM 347 CG LYS A 25 7.391 8.461 -1.784 1.00 0.00 C ATOM 348 CD LYS A 25 7.013 8.995 -3.167 1.00 0.00 C ATOM 349 CE LYS A 25 5.939 10.075 -3.021 1.00 0.00 C ATOM 350 NZ LYS A 25 5.480 10.504 -4.373 1.00 0.00 N ATOM 0 H LYS A 25 5.091 5.209 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 25 6.463 6.257 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.312 7.931 -1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.347 7.432 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.523 9.289 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.343 7.932 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.892 9.406 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.644 8.183 -3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.098 9.691 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.338 10.928 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.750 11.238 -4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.286 10.886 -4.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.084 9.687 -4.880 1.00 0.00 H new ATOM 364 N ARG A 26 8.762 5.666 -2.258 1.00 0.00 N ATOM 365 CA ARG A 26 10.100 5.099 -1.920 1.00 0.00 C ATOM 366 C ARG A 26 9.981 3.585 -1.689 1.00 0.00 C ATOM 367 O ARG A 26 10.742 3.002 -0.939 1.00 0.00 O ATOM 368 CB ARG A 26 10.626 5.774 -0.654 1.00 0.00 C ATOM 369 CG ARG A 26 12.152 5.849 -0.713 1.00 0.00 C ATOM 370 CD ARG A 26 12.627 7.139 -0.042 1.00 0.00 C ATOM 371 NE ARG A 26 14.020 7.452 -0.492 1.00 0.00 N ATOM 372 CZ ARG A 26 14.539 8.655 -0.334 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.859 9.631 0.223 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.757 8.881 -0.742 1.00 0.00 N ATOM 0 H ARG A 26 8.722 6.161 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 26 10.790 5.278 -2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.205 6.775 -0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.313 5.214 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.589 4.985 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.488 5.821 -1.750 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.958 7.961 -0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.600 7.029 1.042 1.00 0.00 H new ATOM 0 HE ARG A 26 14.580 6.720 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.905 9.469 0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.285 10.551 0.333 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.296 8.132 -1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.170 9.806 -0.626 1.00 0.00 H new ATOM 388 N GLY A 27 9.026 2.952 -2.328 1.00 0.00 N ATOM 389 CA GLY A 27 8.844 1.478 -2.152 1.00 0.00 C ATOM 390 C GLY A 27 8.391 1.190 -0.719 1.00 0.00 C ATOM 391 O GLY A 27 8.722 0.168 -0.147 1.00 0.00 O ATOM 0 H GLY A 27 8.364 3.395 -2.965 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.105 1.104 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.778 0.957 -2.361 1.00 0.00 H new ATOM 395 N SER A 28 7.633 2.085 -0.139 1.00 0.00 N ATOM 396 CA SER A 28 7.150 1.887 1.252 1.00 0.00 C ATOM 397 C SER A 28 5.704 2.365 1.346 1.00 0.00 C ATOM 398 O SER A 28 5.389 3.497 1.021 1.00 0.00 O ATOM 399 CB SER A 28 8.021 2.692 2.217 1.00 0.00 C ATOM 400 OG SER A 28 9.286 2.057 2.349 1.00 0.00 O ATOM 0 H SER A 28 7.327 2.953 -0.579 1.00 0.00 H new ATOM 0 HA SER A 28 7.207 0.831 1.516 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.149 3.709 1.847 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.535 2.765 3.190 1.00 0.00 H new ATOM 0 HG SER A 28 9.848 2.572 2.966 1.00 0.00 H new ATOM 406 N CYS A 29 4.827 1.502 1.774 1.00 0.00 N ATOM 407 CA CYS A 29 3.388 1.878 1.884 1.00 0.00 C ATOM 408 C CYS A 29 3.212 2.998 2.911 1.00 0.00 C ATOM 409 O CYS A 29 3.870 3.031 3.933 1.00 0.00 O ATOM 410 CB CYS A 29 2.577 0.661 2.329 1.00 0.00 C ATOM 411 SG CYS A 29 2.409 -0.491 0.945 1.00 0.00 S ATOM 0 H CYS A 29 5.045 0.546 2.054 1.00 0.00 H new ATOM 0 HA CYS A 29 3.038 2.224 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.070 0.169 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.593 0.974 2.677 1.00 0.00 H new ATOM 416 N VAL A 30 2.312 3.908 2.642 1.00 0.00 N ATOM 417 CA VAL A 30 2.058 5.029 3.586 1.00 0.00 C ATOM 418 C VAL A 30 0.599 5.473 3.454 1.00 0.00 C ATOM 419 O VAL A 30 -0.071 5.158 2.483 1.00 0.00 O ATOM 420 CB VAL A 30 2.988 6.204 3.267 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.434 5.802 3.557 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.855 6.588 1.790 1.00 0.00 C ATOM 0 H VAL A 30 1.738 3.919 1.799 1.00 0.00 H new ATOM 0 HA VAL A 30 2.250 4.696 4.606 1.00 0.00 H new ATOM 0 HB VAL A 30 2.712 7.057 3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.096 6.637 3.330 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.533 5.535 4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.705 4.946 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.519 7.424 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.126 5.736 1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.825 6.878 1.581 1.00 0.00 H new ATOM 432 N SER A 31 0.105 6.201 4.425 1.00 0.00 N ATOM 433 CA SER A 31 -1.310 6.670 4.371 1.00 0.00 C ATOM 434 C SER A 31 -1.366 8.063 3.734 1.00 0.00 C ATOM 435 O SER A 31 -2.022 8.960 4.231 1.00 0.00 O ATOM 436 CB SER A 31 -1.876 6.730 5.791 1.00 0.00 C ATOM 437 OG SER A 31 -0.880 7.228 6.674 1.00 0.00 O ATOM 0 H SER A 31 0.624 6.490 5.254 1.00 0.00 H new ATOM 0 HA SER A 31 -1.902 5.978 3.772 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.756 7.373 5.817 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.197 5.738 6.109 1.00 0.00 H new ATOM 0 HG SER A 31 -1.241 7.269 7.584 1.00 0.00 H new ATOM 443 N SER A 32 -0.682 8.248 2.631 1.00 0.00 N ATOM 444 CA SER A 32 -0.687 9.578 1.947 1.00 0.00 C ATOM 445 C SER A 32 -0.145 10.651 2.895 1.00 0.00 C ATOM 446 O SER A 32 0.460 10.285 3.889 1.00 0.00 O ATOM 447 CB SER A 32 -2.117 9.937 1.535 1.00 0.00 C ATOM 448 OG SER A 32 -2.078 10.873 0.465 1.00 0.00 O ATOM 449 OXT SER A 32 -0.343 11.820 2.609 1.00 0.00 O ATOM 0 H SER A 32 -0.118 7.531 2.174 1.00 0.00 H new ATOM 0 HA SER A 32 -0.054 9.527 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.655 9.040 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.657 10.359 2.383 1.00 0.00 H new ATOM 0 HG SER A 32 -1.456 11.597 0.687 1.00 0.00 H new TER 455 SER A 32