USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 162 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 SER N :NH3+ -110:sc= 0.685 (180deg=0.000335) USER MOD Single : A 1 SER OG : rot 180:sc= 0.234 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.831 F(o=-5.2!,f=-0.83) USER MOD Single : A 5 SER OG : rot 180:sc= 0.108 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -73:sc= 1.76 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0992 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.051) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0541 K(o=-0.054,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.941 -1.299 -7.256 1.00 0.00 N ATOM 2 CA SER A 1 -5.775 -2.188 -7.069 1.00 0.00 C ATOM 3 C SER A 1 -4.574 -1.417 -6.527 1.00 0.00 C ATOM 4 O SER A 1 -3.768 -0.897 -7.295 1.00 0.00 O ATOM 5 CB SER A 1 -5.446 -2.820 -8.421 1.00 0.00 C ATOM 6 OG SER A 1 -6.422 -2.465 -9.388 1.00 0.00 O ATOM 0 H1 SER A 1 -7.669 -1.528 -6.550 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.645 -0.309 -7.139 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.330 -1.433 -8.211 1.00 0.00 H new ATOM 0 HA SER A 1 -6.013 -2.960 -6.338 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.461 -2.491 -8.752 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.403 -3.905 -8.321 1.00 0.00 H new ATOM 0 HG SER A 1 -6.195 -2.877 -10.248 1.00 0.00 H new ATOM 14 N CYS A 2 -4.468 -1.353 -5.197 1.00 0.00 N ATOM 15 CA CYS A 2 -3.370 -0.655 -4.524 1.00 0.00 C ATOM 16 C CYS A 2 -3.358 0.833 -4.862 1.00 0.00 C ATOM 17 O CYS A 2 -2.630 1.279 -5.749 1.00 0.00 O ATOM 18 CB CYS A 2 -2.019 -1.287 -4.878 1.00 0.00 C ATOM 19 SG CYS A 2 -1.879 -3.056 -4.445 1.00 0.00 S ATOM 0 H CYS A 2 -5.138 -1.782 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.534 -0.757 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.847 -1.172 -5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.229 -0.737 -4.367 1.00 0.00 H new ATOM 24 N ASN A 3 -4.166 1.594 -4.140 1.00 0.00 N ATOM 25 CA ASN A 3 -4.256 3.036 -4.338 1.00 0.00 C ATOM 26 C ASN A 3 -4.973 3.654 -3.149 1.00 0.00 C ATOM 27 O ASN A 3 -5.929 4.414 -3.300 1.00 0.00 O ATOM 28 CB ASN A 3 -4.995 3.365 -5.640 1.00 0.00 C ATOM 29 CG ASN A 3 -4.351 4.514 -6.398 1.00 0.00 C ATOM 30 OD1 ASN A 3 -3.947 5.514 -5.809 1.00 0.00 O ATOM 31 ND2 ASN A 3 -4.250 4.377 -7.711 1.00 0.00 N ATOM 0 H ASN A 3 -4.775 1.235 -3.405 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.251 3.450 -4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.016 2.480 -6.276 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.030 3.619 -5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.825 5.117 -8.270 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.597 3.532 -8.164 1.00 0.00 H new ATOM 38 N ASN A 4 -4.517 3.288 -1.960 1.00 0.00 N ATOM 39 CA ASN A 4 -5.115 3.761 -0.725 1.00 0.00 C ATOM 40 C ASN A 4 -4.033 4.071 0.297 1.00 0.00 C ATOM 41 O ASN A 4 -2.982 3.459 0.277 1.00 0.00 O ATOM 42 CB ASN A 4 -6.055 2.686 -0.180 1.00 0.00 C ATOM 43 CG ASN A 4 -5.406 1.309 -0.128 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.803 0.977 1.002 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -5.424 0.556 -1.105 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.726 2.658 -1.827 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.678 4.674 -0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.381 2.968 0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.947 2.639 -0.804 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.898 0.843 -1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.965 -0.354 -1.056 1.00 0.00 H new ATOM 52 N SER A 5 -4.286 5.014 1.183 1.00 0.00 N ATOM 53 CA SER A 5 -3.310 5.378 2.199 1.00 0.00 C ATOM 54 C SER A 5 -3.291 4.356 3.335 1.00 0.00 C ATOM 55 O SER A 5 -4.313 4.116 3.979 1.00 0.00 O ATOM 56 CB SER A 5 -3.635 6.770 2.739 1.00 0.00 C ATOM 57 OG SER A 5 -4.597 7.411 1.916 1.00 0.00 O ATOM 0 H SER A 5 -5.157 5.543 1.223 1.00 0.00 H new ATOM 0 HA SER A 5 -2.319 5.387 1.746 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.014 6.692 3.758 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.727 7.371 2.782 1.00 0.00 H new ATOM 0 HG SER A 5 -4.795 8.300 2.277 1.00 0.00 H new ATOM 63 N CYS A 6 -2.129 3.757 3.581 1.00 0.00 N ATOM 64 CA CYS A 6 -1.993 2.771 4.646 1.00 0.00 C ATOM 65 C CYS A 6 -1.723 3.460 5.977 1.00 0.00 C ATOM 66 O CYS A 6 -1.207 4.578 6.018 1.00 0.00 O ATOM 67 CB CYS A 6 -0.860 1.787 4.341 1.00 0.00 C ATOM 68 SG CYS A 6 0.788 2.553 4.218 1.00 0.00 S ATOM 0 H CYS A 6 -1.272 3.937 3.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.930 2.218 4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.836 1.026 5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.081 1.276 3.404 1.00 0.00 H new ATOM 73 N GLN A 7 -2.072 2.789 7.064 1.00 0.00 N ATOM 74 CA GLN A 7 -1.864 3.329 8.395 1.00 0.00 C ATOM 75 C GLN A 7 -0.883 2.459 9.162 1.00 0.00 C ATOM 76 O GLN A 7 -0.373 2.854 10.209 1.00 0.00 O ATOM 77 CB GLN A 7 -3.192 3.408 9.147 1.00 0.00 C ATOM 78 CG GLN A 7 -3.453 4.759 9.789 1.00 0.00 C ATOM 79 CD GLN A 7 -4.933 5.041 9.970 1.00 0.00 C ATOM 80 OE1 GLN A 7 -5.480 4.884 11.062 1.00 0.00 O ATOM 81 NE2 GLN A 7 -5.588 5.456 8.899 1.00 0.00 N ATOM 0 H GLN A 7 -2.503 1.865 7.048 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.452 4.334 8.305 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.004 3.181 8.456 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.207 2.640 9.920 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.958 4.798 10.759 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.010 5.542 9.173 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.096 5.573 8.013 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.586 5.660 8.958 1.00 0.00 H new ATOM 90 N SER A 8 -0.621 1.267 8.636 1.00 0.00 N ATOM 91 CA SER A 8 0.300 0.349 9.284 1.00 0.00 C ATOM 92 C SER A 8 1.174 -0.351 8.247 1.00 0.00 C ATOM 93 O SER A 8 2.264 0.111 7.917 1.00 0.00 O ATOM 94 CB SER A 8 -0.488 -0.678 10.106 1.00 0.00 C ATOM 95 OG SER A 8 -1.533 -1.261 9.334 1.00 0.00 O ATOM 0 H SER A 8 -1.031 0.919 7.770 1.00 0.00 H new ATOM 0 HA SER A 8 0.952 0.912 9.952 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.185 -1.459 10.460 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.909 -0.196 10.988 1.00 0.00 H new ATOM 0 HG SER A 8 -2.256 -0.610 9.218 1.00 0.00 H new ATOM 101 N HIS A 9 0.669 -1.460 7.737 1.00 0.00 N ATOM 102 CA HIS A 9 1.352 -2.249 6.722 1.00 0.00 C ATOM 103 C HIS A 9 0.325 -3.058 5.964 1.00 0.00 C ATOM 104 O HIS A 9 0.326 -3.106 4.737 1.00 0.00 O ATOM 105 CB HIS A 9 2.393 -3.178 7.338 1.00 0.00 C ATOM 106 CG HIS A 9 3.398 -3.644 6.337 1.00 0.00 C ATOM 107 ND1 HIS A 9 3.161 -4.677 5.466 1.00 0.00 N ATOM 108 CD2 HIS A 9 4.632 -3.186 6.048 1.00 0.00 C ATOM 109 CE1 HIS A 9 4.205 -4.834 4.681 1.00 0.00 C ATOM 110 NE2 HIS A 9 5.118 -3.941 5.013 1.00 0.00 N ATOM 0 H HIS A 9 -0.234 -1.843 8.017 1.00 0.00 H new ATOM 0 HA HIS A 9 1.876 -1.572 6.048 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.904 -2.660 8.149 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.893 -4.041 7.776 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.144 -2.373 6.542 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.299 -5.570 3.896 1.00 0.00 H new ATOM 0 HE2 HIS A 9 6.032 -3.831 4.573 1.00 0.00 H new ATOM 119 N SER A 10 -0.562 -3.688 6.717 1.00 0.00 N ATOM 120 CA SER A 10 -1.617 -4.496 6.144 1.00 0.00 C ATOM 121 C SER A 10 -2.846 -3.637 5.873 1.00 0.00 C ATOM 122 O SER A 10 -3.944 -4.147 5.661 1.00 0.00 O ATOM 123 CB SER A 10 -1.958 -5.634 7.102 1.00 0.00 C ATOM 124 OG SER A 10 -1.161 -5.548 8.273 1.00 0.00 O ATOM 0 H SER A 10 -0.568 -3.652 7.736 1.00 0.00 H new ATOM 0 HA SER A 10 -1.280 -4.917 5.197 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.014 -5.590 7.369 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.793 -6.593 6.611 1.00 0.00 H new ATOM 0 HG SER A 10 -1.391 -6.282 8.880 1.00 0.00 H new ATOM 130 N ASP A 11 -2.645 -2.324 5.877 1.00 0.00 N ATOM 131 CA ASP A 11 -3.712 -1.374 5.639 1.00 0.00 C ATOM 132 C ASP A 11 -3.828 -1.087 4.149 1.00 0.00 C ATOM 133 O ASP A 11 -4.072 0.044 3.730 1.00 0.00 O ATOM 134 CB ASP A 11 -3.400 -0.092 6.399 1.00 0.00 C ATOM 135 CG ASP A 11 -4.273 0.096 7.621 1.00 0.00 C ATOM 136 OD1 ASP A 11 -5.498 0.244 7.468 1.00 0.00 O ATOM 137 OD2 ASP A 11 -3.719 0.097 8.739 1.00 0.00 O ATOM 0 H ASP A 11 -1.736 -1.894 6.046 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.661 -1.785 5.985 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.354 -0.102 6.704 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.529 0.760 5.732 1.00 0.00 H new ATOM 142 N CYS A 12 -3.620 -2.127 3.362 1.00 0.00 N ATOM 143 CA CYS A 12 -3.662 -2.037 1.923 1.00 0.00 C ATOM 144 C CYS A 12 -4.842 -2.821 1.360 1.00 0.00 C ATOM 145 O CYS A 12 -5.626 -3.404 2.107 1.00 0.00 O ATOM 146 CB CYS A 12 -2.357 -2.582 1.368 1.00 0.00 C ATOM 147 SG CYS A 12 -0.929 -1.477 1.618 1.00 0.00 S ATOM 0 H CYS A 12 -3.416 -3.063 3.711 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.789 -0.995 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.147 -3.543 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.477 -2.768 0.301 1.00 0.00 H new ATOM 152 N ALA A 13 -4.963 -2.829 0.038 1.00 0.00 N ATOM 153 CA ALA A 13 -6.051 -3.536 -0.624 1.00 0.00 C ATOM 154 C ALA A 13 -5.720 -5.011 -0.815 1.00 0.00 C ATOM 155 O ALA A 13 -6.502 -5.885 -0.454 1.00 0.00 O ATOM 156 CB ALA A 13 -6.358 -2.886 -1.964 1.00 0.00 C ATOM 0 H ALA A 13 -4.321 -2.354 -0.596 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.932 -3.472 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.173 -3.422 -2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.650 -1.848 -1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.471 -2.921 -2.597 1.00 0.00 H new ATOM 162 N SER A 14 -4.559 -5.276 -1.387 1.00 0.00 N ATOM 163 CA SER A 14 -4.127 -6.643 -1.632 1.00 0.00 C ATOM 164 C SER A 14 -2.667 -6.832 -1.219 1.00 0.00 C ATOM 165 O SER A 14 -2.329 -6.683 -0.046 1.00 0.00 O ATOM 166 CB SER A 14 -4.329 -7.000 -3.110 1.00 0.00 C ATOM 167 OG SER A 14 -5.006 -8.235 -3.255 1.00 0.00 O ATOM 0 H SER A 14 -3.897 -4.562 -1.691 1.00 0.00 H new ATOM 0 HA SER A 14 -4.734 -7.316 -1.026 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.898 -6.211 -3.602 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.361 -7.053 -3.609 1.00 0.00 H new ATOM 0 HG SER A 14 -5.122 -8.435 -4.207 1.00 0.00 H new ATOM 173 N HIS A 15 -1.802 -7.144 -2.180 1.00 0.00 N ATOM 174 CA HIS A 15 -0.386 -7.341 -1.896 1.00 0.00 C ATOM 175 C HIS A 15 0.347 -6.013 -1.978 1.00 0.00 C ATOM 176 O HIS A 15 1.483 -5.933 -2.445 1.00 0.00 O ATOM 177 CB HIS A 15 0.226 -8.339 -2.881 1.00 0.00 C ATOM 178 CG HIS A 15 1.027 -9.419 -2.220 1.00 0.00 C ATOM 179 ND1 HIS A 15 2.200 -9.920 -2.742 1.00 0.00 N ATOM 180 CD2 HIS A 15 0.810 -10.103 -1.072 1.00 0.00 C ATOM 181 CE1 HIS A 15 2.666 -10.863 -1.945 1.00 0.00 C ATOM 182 NE2 HIS A 15 1.841 -10.997 -0.923 1.00 0.00 N ATOM 0 H HIS A 15 -2.057 -7.265 -3.160 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.286 -7.744 -0.888 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.572 -8.796 -3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.865 -7.801 -3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.022 -9.970 -0.397 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.571 -11.430 -2.103 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.951 -11.655 -0.151 1.00 0.00 H new ATOM 191 N CYS A 16 -0.320 -4.975 -1.514 1.00 0.00 N ATOM 192 CA CYS A 16 0.244 -3.642 -1.516 1.00 0.00 C ATOM 193 C CYS A 16 1.059 -3.421 -0.248 1.00 0.00 C ATOM 194 O CYS A 16 0.764 -4.007 0.794 1.00 0.00 O ATOM 195 CB CYS A 16 -0.873 -2.595 -1.599 1.00 0.00 C ATOM 196 SG CYS A 16 -2.376 -3.147 -2.478 1.00 0.00 S ATOM 0 H CYS A 16 -1.262 -5.032 -1.127 1.00 0.00 H new ATOM 0 HA CYS A 16 0.894 -3.538 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.149 -2.298 -0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.483 -1.707 -2.097 1.00 0.00 H new ATOM 201 N ILE A 17 2.070 -2.575 -0.339 1.00 0.00 N ATOM 202 CA ILE A 17 2.914 -2.261 0.801 1.00 0.00 C ATOM 203 C ILE A 17 2.878 -0.762 1.062 1.00 0.00 C ATOM 204 O ILE A 17 2.524 0.019 0.170 1.00 0.00 O ATOM 205 CB ILE A 17 4.377 -2.711 0.582 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.970 -2.045 -0.662 1.00 0.00 C ATOM 207 CG2 ILE A 17 4.456 -4.226 0.459 1.00 0.00 C ATOM 208 CD1 ILE A 17 6.331 -1.429 -0.434 1.00 0.00 C ATOM 0 H ILE A 17 2.328 -2.089 -1.198 1.00 0.00 H new ATOM 0 HA ILE A 17 2.525 -2.805 1.661 1.00 0.00 H new ATOM 0 HB ILE A 17 4.961 -2.401 1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.046 -2.786 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.285 -1.272 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.493 -4.525 0.305 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.077 -4.685 1.372 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.854 -4.554 -0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.686 -0.977 -1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.259 -0.664 0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.031 -2.201 -0.116 1.00 0.00 H new ATOM 220 N CYS A 18 3.242 -0.362 2.271 1.00 0.00 N ATOM 221 CA CYS A 18 3.251 1.048 2.637 1.00 0.00 C ATOM 222 C CYS A 18 4.311 1.790 1.838 1.00 0.00 C ATOM 223 O CYS A 18 5.502 1.489 1.935 1.00 0.00 O ATOM 224 CB CYS A 18 3.510 1.215 4.132 1.00 0.00 C ATOM 225 SG CYS A 18 1.999 1.218 5.149 1.00 0.00 S ATOM 0 H CYS A 18 3.535 -0.994 3.016 1.00 0.00 H new ATOM 0 HA CYS A 18 2.273 1.469 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.162 0.409 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.048 2.149 4.295 1.00 0.00 H new ATOM 230 N THR A 19 3.875 2.747 1.038 1.00 0.00 N ATOM 231 CA THR A 19 4.789 3.514 0.217 1.00 0.00 C ATOM 232 C THR A 19 4.414 4.989 0.218 1.00 0.00 C ATOM 233 O THR A 19 3.443 5.391 0.857 1.00 0.00 O ATOM 234 CB THR A 19 4.797 2.997 -1.231 1.00 0.00 C ATOM 235 OG1 THR A 19 3.663 2.148 -1.451 1.00 0.00 O ATOM 236 CG2 THR A 19 6.078 2.233 -1.529 1.00 0.00 C ATOM 0 H THR A 19 2.894 3.010 0.941 1.00 0.00 H new ATOM 0 HA THR A 19 5.785 3.396 0.644 1.00 0.00 H new ATOM 0 HB THR A 19 4.745 3.855 -1.901 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.672 1.823 -2.375 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.059 1.878 -2.559 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.935 2.891 -1.388 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.159 1.382 -0.853 1.00 0.00 H new ATOM 244 N PHE A 20 5.187 5.782 -0.514 1.00 0.00 N ATOM 245 CA PHE A 20 4.955 7.220 -0.621 1.00 0.00 C ATOM 246 C PHE A 20 3.612 7.516 -1.291 1.00 0.00 C ATOM 247 O PHE A 20 3.104 8.635 -1.226 1.00 0.00 O ATOM 248 CB PHE A 20 6.090 7.873 -1.416 1.00 0.00 C ATOM 249 CG PHE A 20 6.478 7.112 -2.658 1.00 0.00 C ATOM 250 CD1 PHE A 20 7.453 6.129 -2.611 1.00 0.00 C ATOM 251 CD2 PHE A 20 5.860 7.376 -3.869 1.00 0.00 C ATOM 252 CE1 PHE A 20 7.803 5.424 -3.747 1.00 0.00 C ATOM 253 CE2 PHE A 20 6.207 6.677 -5.009 1.00 0.00 C ATOM 254 CZ PHE A 20 7.178 5.699 -4.947 1.00 0.00 C ATOM 0 H PHE A 20 5.990 5.450 -1.049 1.00 0.00 H new ATOM 0 HA PHE A 20 4.930 7.636 0.386 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.790 8.882 -1.698 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.964 7.969 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.946 5.911 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.097 8.138 -3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.564 4.659 -3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.719 6.896 -5.947 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.449 5.149 -5.836 1.00 0.00 H new ATOM 264 N ARG A 21 3.037 6.502 -1.925 1.00 0.00 N ATOM 265 CA ARG A 21 1.751 6.643 -2.596 1.00 0.00 C ATOM 266 C ARG A 21 0.656 5.970 -1.780 1.00 0.00 C ATOM 267 O ARG A 21 -0.428 5.679 -2.282 1.00 0.00 O ATOM 268 CB ARG A 21 1.806 6.040 -4.006 1.00 0.00 C ATOM 269 CG ARG A 21 1.808 4.517 -4.040 1.00 0.00 C ATOM 270 CD ARG A 21 3.105 3.975 -4.616 1.00 0.00 C ATOM 271 NE ARG A 21 3.534 4.720 -5.800 1.00 0.00 N ATOM 272 CZ ARG A 21 3.791 4.163 -6.982 1.00 0.00 C ATOM 273 NH1 ARG A 21 3.600 2.862 -7.168 1.00 0.00 N ATOM 274 NH2 ARG A 21 4.219 4.918 -7.983 1.00 0.00 N ATOM 0 H ARG A 21 3.443 5.569 -1.989 1.00 0.00 H new ATOM 0 HA ARG A 21 1.524 7.705 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.951 6.403 -4.577 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.702 6.404 -4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.667 4.129 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.968 4.164 -4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.886 4.021 -3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.975 2.925 -4.876 1.00 0.00 H new ATOM 0 HE ARG A 21 3.643 5.731 -5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.254 2.283 -6.403 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.799 2.442 -8.076 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.350 5.920 -7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.418 4.497 -8.891 1.00 0.00 H new ATOM 288 N GLY A 22 0.958 5.710 -0.519 1.00 0.00 N ATOM 289 CA GLY A 22 0.008 5.058 0.341 1.00 0.00 C ATOM 290 C GLY A 22 0.193 3.561 0.313 1.00 0.00 C ATOM 291 O GLY A 22 1.000 3.010 1.060 1.00 0.00 O ATOM 0 H GLY A 22 1.848 5.941 -0.079 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.125 5.424 1.361 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.005 5.309 0.026 1.00 0.00 H new ATOM 295 N CYS A 23 -0.547 2.905 -0.560 1.00 0.00 N ATOM 296 CA CYS A 23 -0.472 1.466 -0.697 1.00 0.00 C ATOM 297 C CYS A 23 -0.233 1.075 -2.134 1.00 0.00 C ATOM 298 O CYS A 23 -1.039 1.363 -3.015 1.00 0.00 O ATOM 299 CB CYS A 23 -1.752 0.817 -0.193 1.00 0.00 C ATOM 300 SG CYS A 23 -1.729 0.384 1.572 1.00 0.00 S ATOM 0 H CYS A 23 -1.213 3.353 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 23 0.367 1.114 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.586 1.494 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.940 -0.086 -0.774 1.00 0.00 H new ATOM 305 N GLY A 24 0.875 0.414 -2.351 1.00 0.00 N ATOM 306 CA GLY A 24 1.233 -0.031 -3.680 1.00 0.00 C ATOM 307 C GLY A 24 1.924 -1.370 -3.647 1.00 0.00 C ATOM 308 O GLY A 24 2.747 -1.618 -2.772 1.00 0.00 O ATOM 0 H GLY A 24 1.549 0.170 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.336 -0.098 -4.296 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.887 0.705 -4.148 1.00 0.00 H new ATOM 312 N ALA A 25 1.580 -2.241 -4.580 1.00 0.00 N ATOM 313 CA ALA A 25 2.174 -3.571 -4.639 1.00 0.00 C ATOM 314 C ALA A 25 3.640 -3.498 -5.038 1.00 0.00 C ATOM 315 O ALA A 25 3.981 -2.973 -6.099 1.00 0.00 O ATOM 316 CB ALA A 25 1.408 -4.461 -5.607 1.00 0.00 C ATOM 0 H ALA A 25 0.892 -2.053 -5.309 1.00 0.00 H new ATOM 0 HA ALA A 25 2.112 -4.007 -3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.868 -5.449 -5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.373 -4.552 -5.276 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.433 -4.020 -6.604 1.00 0.00 H new ATOM 322 N VAL A 26 4.499 -4.028 -4.180 1.00 0.00 N ATOM 323 CA VAL A 26 5.933 -4.032 -4.434 1.00 0.00 C ATOM 324 C VAL A 26 6.288 -5.093 -5.471 1.00 0.00 C ATOM 325 O VAL A 26 7.256 -4.957 -6.218 1.00 0.00 O ATOM 326 CB VAL A 26 6.732 -4.269 -3.129 1.00 0.00 C ATOM 327 CG1 VAL A 26 6.449 -5.648 -2.550 1.00 0.00 C ATOM 328 CG2 VAL A 26 8.224 -4.077 -3.360 1.00 0.00 C ATOM 0 H VAL A 26 4.227 -4.463 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 26 6.206 -3.052 -4.825 1.00 0.00 H new ATOM 0 HB VAL A 26 6.402 -3.527 -2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.025 -5.783 -1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.386 -5.738 -2.327 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.733 -6.412 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.762 -4.249 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.569 -4.784 -4.114 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.411 -3.060 -3.704 1.00 0.00 H new ATOM 338 N ASN A 27 5.484 -6.143 -5.511 1.00 0.00 N ATOM 339 CA ASN A 27 5.683 -7.235 -6.447 1.00 0.00 C ATOM 340 C ASN A 27 4.388 -8.020 -6.614 1.00 0.00 C ATOM 341 O ASN A 27 3.496 -7.955 -5.763 1.00 0.00 O ATOM 342 CB ASN A 27 6.813 -8.157 -5.966 1.00 0.00 C ATOM 343 CG ASN A 27 6.359 -9.148 -4.912 1.00 0.00 C ATOM 344 OD1 ASN A 27 6.272 -8.824 -3.727 1.00 0.00 O ATOM 345 ND2 ASN A 27 6.078 -10.366 -5.335 1.00 0.00 N ATOM 0 H ASN A 27 4.678 -6.261 -4.897 1.00 0.00 H new ATOM 0 HA ASN A 27 5.969 -6.821 -7.414 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.218 -8.702 -6.819 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.623 -7.550 -5.562 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.776 -11.079 -4.671 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.163 -10.594 -6.326 1.00 0.00 H new TER 352 ASN A 27