USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -32:sc= 0.409 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 49:sc= 0.238 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -114:sc= 0.187 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00562 K(o=-0.0056,f=-0.63) USER MOD Single : A 38 GLN : amide:sc= -0.193 K(o=-0.19,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.453 3.609 1.377 1.00 0.00 N ATOM 16 CA THR A 2 -9.156 4.083 2.724 1.00 0.00 C ATOM 17 C THR A 2 -7.805 3.555 3.199 1.00 0.00 C ATOM 18 O THR A 2 -7.672 3.086 4.329 1.00 0.00 O ATOM 19 CB THR A 2 -10.258 3.651 3.693 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.703 2.340 3.394 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.466 4.563 3.669 1.00 0.00 C ATOM 0 HA THR A 2 -9.112 5.172 2.700 1.00 0.00 H new ATOM 0 HB THR A 2 -9.807 3.698 4.684 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.630 2.182 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.210 4.200 4.379 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.164 5.574 3.944 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.895 4.572 2.667 1.00 0.00 H new ATOM 29 N CYS A 3 -6.806 3.634 2.326 1.00 0.00 N ATOM 30 CA CYS A 3 -5.465 3.164 2.654 1.00 0.00 C ATOM 31 C CYS A 3 -4.774 4.113 3.628 1.00 0.00 C ATOM 32 O CYS A 3 -4.346 3.706 4.708 1.00 0.00 O ATOM 33 CB CYS A 3 -4.628 3.024 1.381 1.00 0.00 C ATOM 34 SG CYS A 3 -2.934 2.420 1.669 1.00 0.00 S ATOM 0 H CYS A 3 -6.900 4.019 1.386 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.557 2.189 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.135 2.341 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.577 3.993 0.884 1.00 0.00 H new ATOM 39 N ALA A 4 -4.667 5.379 3.237 1.00 0.00 N ATOM 40 CA ALA A 4 -4.026 6.388 4.074 1.00 0.00 C ATOM 41 C ALA A 4 -4.661 6.443 5.459 1.00 0.00 C ATOM 42 O ALA A 4 -3.977 6.666 6.459 1.00 0.00 O ATOM 43 CB ALA A 4 -4.099 7.752 3.404 1.00 0.00 C ATOM 0 H ALA A 4 -5.016 5.731 2.346 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.979 6.109 4.196 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.617 8.496 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.590 7.712 2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.143 8.027 3.251 1.00 0.00 H new ATOM 49 N SER A 5 -5.971 6.240 5.510 1.00 0.00 N ATOM 50 CA SER A 5 -6.702 6.268 6.772 1.00 0.00 C ATOM 51 C SER A 5 -6.352 5.060 7.636 1.00 0.00 C ATOM 52 O SER A 5 -6.449 5.115 8.862 1.00 0.00 O ATOM 53 CB SER A 5 -8.209 6.303 6.511 1.00 0.00 C ATOM 54 OG SER A 5 -8.697 7.633 6.514 1.00 0.00 O ATOM 0 H SER A 5 -6.551 6.054 4.692 1.00 0.00 H new ATOM 0 HA SER A 5 -6.411 7.170 7.310 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.426 5.835 5.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.727 5.721 7.273 1.00 0.00 H new ATOM 0 HG SER A 5 -9.662 7.628 6.343 1.00 0.00 H new ATOM 60 N ARG A 6 -5.948 3.969 6.992 1.00 0.00 N ATOM 61 CA ARG A 6 -5.590 2.750 7.709 1.00 0.00 C ATOM 62 C ARG A 6 -4.081 2.515 7.684 1.00 0.00 C ATOM 63 O ARG A 6 -3.620 1.383 7.832 1.00 0.00 O ATOM 64 CB ARG A 6 -6.318 1.548 7.101 1.00 0.00 C ATOM 65 CG ARG A 6 -7.384 0.961 8.013 1.00 0.00 C ATOM 66 CD ARG A 6 -7.371 -0.559 7.980 1.00 0.00 C ATOM 67 NE ARG A 6 -7.890 -1.086 6.720 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.186 -1.178 6.433 1.00 0.00 C ATOM 69 NH1 ARG A 6 -10.098 -0.777 7.310 1.00 0.00 N ATOM 70 NH2 ARG A 6 -9.573 -1.672 5.264 1.00 0.00 N ATOM 0 H ARG A 6 -5.861 3.904 5.978 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.897 2.869 8.748 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.781 1.850 6.162 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.589 0.774 6.862 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.220 1.305 9.034 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.365 1.324 7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.352 -0.916 8.129 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.968 -0.944 8.807 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.220 -1.402 6.019 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.807 -0.396 8.210 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.090 -0.850 7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.877 -1.981 4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.566 -1.743 5.044 1.00 0.00 H new ATOM 84 N CYS A 7 -3.314 3.587 7.502 1.00 0.00 N ATOM 85 CA CYS A 7 -1.860 3.484 7.465 1.00 0.00 C ATOM 86 C CYS A 7 -1.268 3.654 8.864 1.00 0.00 C ATOM 87 O CYS A 7 -1.923 4.185 9.761 1.00 0.00 O ATOM 88 CB CYS A 7 -1.274 4.532 6.517 1.00 0.00 C ATOM 89 SG CYS A 7 -1.110 3.964 4.792 1.00 0.00 S ATOM 0 H CYS A 7 -3.675 4.533 7.378 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.600 2.491 7.097 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.906 5.420 6.538 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.293 4.831 6.885 1.00 0.00 H new ATOM 94 N PRO A 8 -0.019 3.196 9.074 1.00 0.00 N ATOM 95 CA PRO A 8 0.795 2.559 8.039 1.00 0.00 C ATOM 96 C PRO A 8 0.563 1.052 7.943 1.00 0.00 C ATOM 97 O PRO A 8 1.459 0.303 7.553 1.00 0.00 O ATOM 98 CB PRO A 8 2.212 2.849 8.518 1.00 0.00 C ATOM 99 CG PRO A 8 2.113 2.842 10.008 1.00 0.00 C ATOM 100 CD PRO A 8 0.706 3.276 10.355 1.00 0.00 C ATOM 0 HA PRO A 8 0.565 2.934 7.042 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.913 2.093 8.163 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.567 3.811 8.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.320 1.848 10.404 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.846 3.519 10.447 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.261 2.624 11.107 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.689 4.288 10.761 1.00 0.00 H new ATOM 108 N ARG A 9 -0.641 0.612 8.298 1.00 0.00 N ATOM 109 CA ARG A 9 -0.982 -0.806 8.246 1.00 0.00 C ATOM 110 C ARG A 9 -2.283 -1.024 7.474 1.00 0.00 C ATOM 111 O ARG A 9 -3.240 -1.591 8.000 1.00 0.00 O ATOM 112 CB ARG A 9 -1.114 -1.372 9.662 1.00 0.00 C ATOM 113 CG ARG A 9 0.216 -1.744 10.297 1.00 0.00 C ATOM 114 CD ARG A 9 0.896 -0.537 10.923 1.00 0.00 C ATOM 115 NE ARG A 9 0.669 -0.465 12.366 1.00 0.00 N ATOM 116 CZ ARG A 9 -0.288 0.265 12.938 1.00 0.00 C ATOM 117 NH1 ARG A 9 -1.118 0.991 12.199 1.00 0.00 N ATOM 118 NH2 ARG A 9 -0.417 0.267 14.258 1.00 0.00 N ATOM 0 H ARG A 9 -1.395 1.216 8.624 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.180 -1.330 7.726 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.615 -0.637 10.292 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.752 -2.255 9.633 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.055 -2.507 11.059 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.871 -2.180 9.542 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.967 -0.583 10.727 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.524 0.373 10.452 1.00 0.00 H new ATOM 0 HE ARG A 9 1.282 -1.008 12.973 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.027 0.994 11.183 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.847 1.546 12.647 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.216 -0.289 14.833 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.149 0.825 14.698 1.00 0.00 H new ATOM 132 N PRO A 10 -2.335 -0.571 6.209 1.00 0.00 N ATOM 133 CA PRO A 10 -3.522 -0.717 5.367 1.00 0.00 C ATOM 134 C PRO A 10 -3.608 -2.092 4.715 1.00 0.00 C ATOM 135 O PRO A 10 -4.699 -2.608 4.473 1.00 0.00 O ATOM 136 CB PRO A 10 -3.315 0.363 4.310 1.00 0.00 C ATOM 137 CG PRO A 10 -1.836 0.443 4.148 1.00 0.00 C ATOM 138 CD PRO A 10 -1.241 0.121 5.497 1.00 0.00 C ATOM 0 HA PRO A 10 -4.448 -0.619 5.934 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.804 0.100 3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.732 1.318 4.630 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.489 -0.262 3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.535 1.437 3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.360 -0.514 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.930 1.024 6.023 1.00 0.00 H new ATOM 146 N CYS A 11 -2.451 -2.677 4.428 1.00 0.00 N ATOM 147 CA CYS A 11 -2.395 -3.990 3.797 1.00 0.00 C ATOM 148 C CYS A 11 -1.925 -5.055 4.784 1.00 0.00 C ATOM 149 O CYS A 11 -1.575 -4.751 5.924 1.00 0.00 O ATOM 150 CB CYS A 11 -1.463 -3.954 2.584 1.00 0.00 C ATOM 151 SG CYS A 11 -2.155 -4.736 1.092 1.00 0.00 S ATOM 0 H CYS A 11 -1.539 -2.263 4.622 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.401 -4.249 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.219 -2.916 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.529 -4.452 2.842 1.00 0.00 H new ATOM 156 N ASN A 12 -1.921 -6.305 4.333 1.00 0.00 N ATOM 157 CA ASN A 12 -1.496 -7.421 5.167 1.00 0.00 C ATOM 158 C ASN A 12 -0.037 -7.774 4.893 1.00 0.00 C ATOM 159 O ASN A 12 0.664 -7.049 4.188 1.00 0.00 O ATOM 160 CB ASN A 12 -2.387 -8.639 4.912 1.00 0.00 C ATOM 161 CG ASN A 12 -3.842 -8.368 5.244 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.676 -8.214 4.352 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.153 -8.308 6.534 1.00 0.00 N ATOM 0 H ASN A 12 -2.209 -6.570 3.391 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.589 -7.124 6.212 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.304 -8.934 3.866 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.031 -9.478 5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.116 -8.128 6.819 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.429 -8.442 7.240 1.00 0.00 H new ATOM 170 N ALA A 13 0.415 -8.892 5.453 1.00 0.00 N ATOM 171 CA ALA A 13 1.790 -9.335 5.264 1.00 0.00 C ATOM 172 C ALA A 13 1.959 -10.024 3.916 1.00 0.00 C ATOM 173 O ALA A 13 1.266 -10.994 3.611 1.00 0.00 O ATOM 174 CB ALA A 13 2.205 -10.268 6.392 1.00 0.00 C ATOM 0 H ALA A 13 -0.150 -9.506 6.040 1.00 0.00 H new ATOM 0 HA ALA A 13 2.436 -8.457 5.280 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.235 -10.591 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.128 -9.744 7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.550 -11.139 6.404 1.00 0.00 H new ATOM 180 N GLY A 14 2.881 -9.510 3.109 1.00 0.00 N ATOM 181 CA GLY A 14 3.121 -10.081 1.797 1.00 0.00 C ATOM 182 C GLY A 14 2.677 -9.160 0.677 1.00 0.00 C ATOM 183 O GLY A 14 3.123 -9.297 -0.462 1.00 0.00 O ATOM 0 H GLY A 14 3.467 -8.708 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.184 -10.297 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.592 -11.031 1.714 1.00 0.00 H new ATOM 187 N LEU A 15 1.797 -8.216 1.002 1.00 0.00 N ATOM 188 CA LEU A 15 1.294 -7.266 0.015 1.00 0.00 C ATOM 189 C LEU A 15 1.749 -5.849 0.347 1.00 0.00 C ATOM 190 O LEU A 15 2.440 -5.625 1.341 1.00 0.00 O ATOM 191 CB LEU A 15 -0.234 -7.322 -0.046 1.00 0.00 C ATOM 192 CG LEU A 15 -0.816 -8.679 -0.449 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.305 -9.436 0.776 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.946 -8.498 -1.453 1.00 0.00 C ATOM 0 H LEU A 15 1.418 -8.089 1.941 1.00 0.00 H new ATOM 0 HA LEU A 15 1.699 -7.542 -0.959 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.632 -7.049 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.582 -6.570 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.027 -9.265 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.715 -10.398 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.472 -9.598 1.460 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.079 -8.855 1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.348 -9.473 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.735 -7.893 -1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.565 -7.998 -2.344 1.00 0.00 H new ATOM 206 N CYS A 16 1.357 -4.894 -0.490 1.00 0.00 N ATOM 207 CA CYS A 16 1.725 -3.499 -0.283 1.00 0.00 C ATOM 208 C CYS A 16 0.665 -2.563 -0.856 1.00 0.00 C ATOM 209 O CYS A 16 0.013 -2.882 -1.850 1.00 0.00 O ATOM 210 CB CYS A 16 3.083 -3.209 -0.926 1.00 0.00 C ATOM 211 SG CYS A 16 4.441 -4.240 -0.282 1.00 0.00 S ATOM 0 H CYS A 16 0.785 -5.061 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 16 1.793 -3.323 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.004 -3.361 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.331 -2.159 -0.769 1.00 0.00 H new ATOM 216 N CYS A 17 0.497 -1.409 -0.219 1.00 0.00 N ATOM 217 CA CYS A 17 -0.486 -0.426 -0.662 1.00 0.00 C ATOM 218 C CYS A 17 0.113 0.518 -1.700 1.00 0.00 C ATOM 219 O CYS A 17 1.152 1.135 -1.464 1.00 0.00 O ATOM 220 CB CYS A 17 -1.005 0.376 0.532 1.00 0.00 C ATOM 221 SG CYS A 17 -2.763 0.837 0.411 1.00 0.00 S ATOM 0 H CYS A 17 1.029 -1.131 0.606 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.316 -0.962 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.855 -0.207 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.409 1.283 0.634 1.00 0.00 H new ATOM 226 N SER A 18 -0.550 0.623 -2.848 1.00 0.00 N ATOM 227 CA SER A 18 -0.088 1.491 -3.927 1.00 0.00 C ATOM 228 C SER A 18 -0.617 2.911 -3.752 1.00 0.00 C ATOM 229 O SER A 18 -1.762 3.111 -3.342 1.00 0.00 O ATOM 230 CB SER A 18 -0.528 0.933 -5.281 1.00 0.00 C ATOM 231 OG SER A 18 -0.121 1.782 -6.340 1.00 0.00 O ATOM 0 H SER A 18 -1.411 0.117 -3.055 1.00 0.00 H new ATOM 0 HA SER A 18 1.001 1.524 -3.891 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.103 -0.061 -5.424 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.612 0.821 -5.297 1.00 0.00 H new ATOM 0 HG SER A 18 0.826 2.010 -6.231 1.00 0.00 H new ATOM 237 N ILE A 19 0.230 3.892 -4.066 1.00 0.00 N ATOM 238 CA ILE A 19 -0.130 5.302 -3.947 1.00 0.00 C ATOM 239 C ILE A 19 -1.496 5.596 -4.560 1.00 0.00 C ATOM 240 O ILE A 19 -2.191 6.519 -4.135 1.00 0.00 O ATOM 241 CB ILE A 19 0.923 6.208 -4.616 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.053 5.872 -6.105 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.266 6.064 -3.916 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.009 7.089 -7.004 1.00 0.00 C ATOM 0 H ILE A 19 1.178 3.732 -4.407 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.170 5.518 -2.879 1.00 0.00 H new ATOM 0 HB ILE A 19 0.596 7.244 -4.526 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.991 5.342 -6.269 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.249 5.192 -6.388 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.999 6.710 -4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.164 6.351 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.599 5.028 -3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.106 6.777 -8.044 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.060 7.608 -6.868 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.829 7.760 -6.748 1.00 0.00 H new ATOM 256 N TYR A 20 -1.878 4.808 -5.558 1.00 0.00 N ATOM 257 CA TYR A 20 -3.163 4.990 -6.223 1.00 0.00 C ATOM 258 C TYR A 20 -4.323 4.717 -5.266 1.00 0.00 C ATOM 259 O TYR A 20 -5.469 5.060 -5.555 1.00 0.00 O ATOM 260 CB TYR A 20 -3.265 4.071 -7.441 1.00 0.00 C ATOM 261 CG TYR A 20 -2.608 4.634 -8.681 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.890 5.924 -9.115 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.706 3.877 -9.418 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.291 6.442 -10.248 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.103 4.388 -10.551 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.399 5.671 -10.962 1.00 0.00 C ATOM 267 OH TYR A 20 -0.801 6.183 -12.090 1.00 0.00 O ATOM 0 H TYR A 20 -1.318 4.038 -5.924 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.227 6.028 -6.551 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.807 3.112 -7.201 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.317 3.878 -7.653 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.588 6.531 -8.558 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.472 2.872 -9.100 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.521 7.446 -10.572 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.403 3.786 -11.112 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.199 5.512 -12.474 1.00 0.00 H new ATOM 277 N GLY A 21 -4.020 4.094 -4.130 1.00 0.00 N ATOM 278 CA GLY A 21 -5.049 3.784 -3.158 1.00 0.00 C ATOM 279 C GLY A 21 -5.578 2.375 -3.322 1.00 0.00 C ATOM 280 O GLY A 21 -6.780 2.138 -3.209 1.00 0.00 O ATOM 0 H GLY A 21 -3.080 3.799 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.646 3.905 -2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.870 4.494 -3.260 1.00 0.00 H new ATOM 284 N TYR A 22 -4.676 1.438 -3.597 1.00 0.00 N ATOM 285 CA TYR A 22 -5.062 0.043 -3.785 1.00 0.00 C ATOM 286 C TYR A 22 -3.920 -0.898 -3.420 1.00 0.00 C ATOM 287 O TYR A 22 -2.759 -0.631 -3.726 1.00 0.00 O ATOM 288 CB TYR A 22 -5.490 -0.197 -5.233 1.00 0.00 C ATOM 289 CG TYR A 22 -6.915 0.215 -5.522 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.976 -0.340 -4.817 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.200 1.160 -6.500 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.280 0.034 -5.079 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.502 1.539 -6.767 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.538 0.973 -6.055 1.00 0.00 C ATOM 295 OH TYR A 22 -10.835 1.348 -6.318 1.00 0.00 O ATOM 0 H TYR A 22 -3.677 1.618 -3.694 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.902 -0.165 -3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.821 0.352 -5.896 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.373 -1.255 -5.467 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.778 -1.076 -4.052 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.391 1.605 -7.060 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.093 -0.407 -4.522 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.707 2.275 -7.530 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.843 2.019 -7.032 1.00 0.00 H new ATOM 305 N CYS A 23 -4.259 -2.004 -2.766 1.00 0.00 N ATOM 306 CA CYS A 23 -3.265 -2.990 -2.360 1.00 0.00 C ATOM 307 C CYS A 23 -2.792 -3.811 -3.556 1.00 0.00 C ATOM 308 O CYS A 23 -3.333 -3.695 -4.655 1.00 0.00 O ATOM 309 CB CYS A 23 -3.844 -3.916 -1.289 1.00 0.00 C ATOM 310 SG CYS A 23 -3.506 -3.379 0.419 1.00 0.00 S ATOM 0 H CYS A 23 -5.217 -2.240 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.409 -2.457 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.923 -3.987 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.437 -4.917 -1.431 1.00 0.00 H new ATOM 315 N GLY A 24 -1.779 -4.643 -3.332 1.00 0.00 N ATOM 316 CA GLY A 24 -1.251 -5.473 -4.399 1.00 0.00 C ATOM 317 C GLY A 24 0.109 -6.053 -4.063 1.00 0.00 C ATOM 318 O GLY A 24 0.397 -6.346 -2.902 1.00 0.00 O ATOM 0 H GLY A 24 -1.315 -4.757 -2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.949 -6.285 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.175 -4.882 -5.312 1.00 0.00 H new ATOM 322 N SER A 25 0.947 -6.221 -5.081 1.00 0.00 N ATOM 323 CA SER A 25 2.284 -6.770 -4.887 1.00 0.00 C ATOM 324 C SER A 25 3.216 -6.347 -6.017 1.00 0.00 C ATOM 325 O SER A 25 2.867 -5.502 -6.842 1.00 0.00 O ATOM 326 CB SER A 25 2.223 -8.296 -4.804 1.00 0.00 C ATOM 327 OG SER A 25 3.461 -8.833 -4.371 1.00 0.00 O ATOM 0 H SER A 25 0.724 -5.985 -6.048 1.00 0.00 H new ATOM 0 HA SER A 25 2.679 -6.377 -3.950 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.433 -8.595 -4.115 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.967 -8.707 -5.781 1.00 0.00 H new ATOM 0 HG SER A 25 3.860 -9.359 -5.095 1.00 0.00 H new ATOM 333 N GLY A 26 4.405 -6.939 -6.047 1.00 0.00 N ATOM 334 CA GLY A 26 5.371 -6.611 -7.079 1.00 0.00 C ATOM 335 C GLY A 26 5.873 -5.185 -6.970 1.00 0.00 C ATOM 336 O GLY A 26 5.763 -4.560 -5.916 1.00 0.00 O ATOM 0 H GLY A 26 4.717 -7.640 -5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.216 -7.297 -7.013 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.916 -6.759 -8.058 1.00 0.00 H new ATOM 340 N ALA A 27 6.426 -4.670 -8.063 1.00 0.00 N ATOM 341 CA ALA A 27 6.947 -3.308 -8.086 1.00 0.00 C ATOM 342 C ALA A 27 5.842 -2.300 -8.380 1.00 0.00 C ATOM 343 O ALA A 27 5.913 -1.145 -7.960 1.00 0.00 O ATOM 344 CB ALA A 27 8.061 -3.188 -9.115 1.00 0.00 C ATOM 0 H ALA A 27 6.525 -5.175 -8.944 1.00 0.00 H new ATOM 0 HA ALA A 27 7.352 -3.084 -7.099 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.441 -2.166 -9.122 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.868 -3.874 -8.859 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.673 -3.437 -10.102 1.00 0.00 H new ATOM 350 N ALA A 28 4.820 -2.743 -9.106 1.00 0.00 N ATOM 351 CA ALA A 28 3.701 -1.878 -9.457 1.00 0.00 C ATOM 352 C ALA A 28 2.946 -1.420 -8.214 1.00 0.00 C ATOM 353 O ALA A 28 2.452 -0.294 -8.155 1.00 0.00 O ATOM 354 CB ALA A 28 2.760 -2.596 -10.413 1.00 0.00 C ATOM 0 H ALA A 28 4.745 -3.696 -9.462 1.00 0.00 H new ATOM 0 HA ALA A 28 4.101 -0.993 -9.952 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.928 -1.939 -10.667 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.300 -2.866 -11.321 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.377 -3.499 -9.937 1.00 0.00 H new ATOM 360 N TYR A 29 2.860 -2.301 -7.223 1.00 0.00 N ATOM 361 CA TYR A 29 2.164 -1.987 -5.980 1.00 0.00 C ATOM 362 C TYR A 29 3.148 -1.838 -4.825 1.00 0.00 C ATOM 363 O TYR A 29 2.905 -1.084 -3.883 1.00 0.00 O ATOM 364 CB TYR A 29 1.138 -3.074 -5.658 1.00 0.00 C ATOM 365 CG TYR A 29 -0.040 -3.094 -6.606 1.00 0.00 C ATOM 366 CD1 TYR A 29 -1.169 -2.323 -6.357 1.00 0.00 C ATOM 367 CD2 TYR A 29 -0.023 -3.882 -7.749 1.00 0.00 C ATOM 368 CE1 TYR A 29 -2.248 -2.338 -7.221 1.00 0.00 C ATOM 369 CE2 TYR A 29 -1.097 -3.902 -8.619 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.207 -3.129 -8.350 1.00 0.00 C ATOM 371 OH TYR A 29 -3.279 -3.146 -9.212 1.00 0.00 O ATOM 0 H TYR A 29 3.263 -3.237 -7.256 1.00 0.00 H new ATOM 0 HA TYR A 29 1.646 -1.037 -6.113 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.631 -4.046 -5.683 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.773 -2.928 -4.641 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.204 -1.702 -5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.844 -4.490 -7.962 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.118 -1.733 -7.013 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.067 -4.520 -9.505 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.090 -3.753 -9.958 1.00 0.00 H new ATOM 381 N CYS A 30 4.261 -2.561 -4.903 1.00 0.00 N ATOM 382 CA CYS A 30 5.282 -2.506 -3.862 1.00 0.00 C ATOM 383 C CYS A 30 6.639 -2.129 -4.449 1.00 0.00 C ATOM 384 O CYS A 30 7.633 -2.825 -4.243 1.00 0.00 O ATOM 385 CB CYS A 30 5.380 -3.852 -3.141 1.00 0.00 C ATOM 386 SG CYS A 30 6.028 -3.737 -1.443 1.00 0.00 S ATOM 0 H CYS A 30 4.479 -3.191 -5.675 1.00 0.00 H new ATOM 0 HA CYS A 30 4.992 -1.739 -3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.391 -4.310 -3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.022 -4.517 -3.720 1.00 0.00 H new ATOM 391 N GLY A 31 6.672 -1.021 -5.182 1.00 0.00 N ATOM 392 CA GLY A 31 7.911 -0.569 -5.786 1.00 0.00 C ATOM 393 C GLY A 31 8.682 0.377 -4.887 1.00 0.00 C ATOM 394 O GLY A 31 9.048 0.020 -3.768 1.00 0.00 O ATOM 0 H GLY A 31 5.863 -0.428 -5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.534 -1.432 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.691 -0.070 -6.730 1.00 0.00 H new ATOM 398 N ALA A 32 8.928 1.587 -5.378 1.00 0.00 N ATOM 399 CA ALA A 32 9.659 2.589 -4.610 1.00 0.00 C ATOM 400 C ALA A 32 8.899 3.908 -4.564 1.00 0.00 C ATOM 401 O ALA A 32 8.801 4.545 -3.516 1.00 0.00 O ATOM 402 CB ALA A 32 11.047 2.795 -5.199 1.00 0.00 C ATOM 0 H ALA A 32 8.632 1.898 -6.303 1.00 0.00 H new ATOM 0 HA ALA A 32 9.761 2.225 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.582 3.545 -4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.597 1.854 -5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.958 3.133 -6.231 1.00 0.00 H new ATOM 408 N GLY A 33 8.363 4.311 -5.709 1.00 0.00 N ATOM 409 CA GLY A 33 7.615 5.553 -5.785 1.00 0.00 C ATOM 410 C GLY A 33 6.128 5.330 -5.994 1.00 0.00 C ATOM 411 O GLY A 33 5.332 6.259 -5.861 1.00 0.00 O ATOM 0 H GLY A 33 8.433 3.799 -6.589 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.767 6.121 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.006 6.158 -6.603 1.00 0.00 H new ATOM 415 N ASN A 34 5.751 4.097 -6.323 1.00 0.00 N ATOM 416 CA ASN A 34 4.349 3.763 -6.550 1.00 0.00 C ATOM 417 C ASN A 34 3.768 3.002 -5.362 1.00 0.00 C ATOM 418 O ASN A 34 2.828 2.222 -5.514 1.00 0.00 O ATOM 419 CB ASN A 34 4.202 2.930 -7.824 1.00 0.00 C ATOM 420 CG ASN A 34 4.933 3.543 -9.002 1.00 0.00 C ATOM 421 OD1 ASN A 34 5.133 4.756 -9.061 1.00 0.00 O ATOM 422 ND2 ASN A 34 5.336 2.704 -9.950 1.00 0.00 N ATOM 0 H ASN A 34 6.396 3.315 -6.438 1.00 0.00 H new ATOM 0 HA ASN A 34 3.795 4.695 -6.666 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.585 1.926 -7.645 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.145 2.829 -8.069 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.833 3.059 -10.767 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.149 1.705 -9.860 1.00 0.00 H new ATOM 429 N CYS A 35 4.331 3.233 -4.180 1.00 0.00 N ATOM 430 CA CYS A 35 3.865 2.566 -2.969 1.00 0.00 C ATOM 431 C CYS A 35 3.455 3.583 -1.908 1.00 0.00 C ATOM 432 O CYS A 35 4.243 4.447 -1.524 1.00 0.00 O ATOM 433 CB CYS A 35 4.955 1.646 -2.415 1.00 0.00 C ATOM 434 SG CYS A 35 6.571 2.457 -2.192 1.00 0.00 S ATOM 0 H CYS A 35 5.109 3.876 -4.035 1.00 0.00 H new ATOM 0 HA CYS A 35 2.992 1.968 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.625 1.247 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.076 0.798 -3.089 1.00 0.00 H new ATOM 439 N ARG A 36 2.217 3.471 -1.438 1.00 0.00 N ATOM 440 CA ARG A 36 1.699 4.378 -0.420 1.00 0.00 C ATOM 441 C ARG A 36 2.171 3.962 0.969 1.00 0.00 C ATOM 442 O ARG A 36 2.788 4.748 1.687 1.00 0.00 O ATOM 443 CB ARG A 36 0.170 4.402 -0.459 1.00 0.00 C ATOM 444 CG ARG A 36 -0.434 5.701 0.052 1.00 0.00 C ATOM 445 CD ARG A 36 0.103 6.907 -0.703 1.00 0.00 C ATOM 446 NE ARG A 36 -0.969 7.701 -1.299 1.00 0.00 N ATOM 447 CZ ARG A 36 -0.800 8.928 -1.788 1.00 0.00 C ATOM 448 NH1 ARG A 36 0.395 9.504 -1.754 1.00 0.00 N ATOM 449 NH2 ARG A 36 -1.828 9.580 -2.313 1.00 0.00 N ATOM 0 H ARG A 36 1.553 2.760 -1.746 1.00 0.00 H new ATOM 0 HA ARG A 36 2.080 5.377 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.161 4.236 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.213 3.574 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.519 5.662 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.216 5.810 1.114 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.682 7.532 -0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.784 6.571 -1.485 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.902 7.291 -1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.190 9.007 -1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.519 10.444 -2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.749 9.142 -2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.698 10.520 -2.687 1.00 0.00 H new ATOM 463 N CYS A 37 1.875 2.721 1.340 1.00 0.00 N ATOM 464 CA CYS A 37 2.268 2.200 2.644 1.00 0.00 C ATOM 465 C CYS A 37 2.813 0.781 2.522 1.00 0.00 C ATOM 466 O CYS A 37 2.593 0.106 1.516 1.00 0.00 O ATOM 467 CB CYS A 37 1.078 2.223 3.605 1.00 0.00 C ATOM 468 SG CYS A 37 0.896 3.786 4.527 1.00 0.00 S ATOM 0 H CYS A 37 1.365 2.058 0.757 1.00 0.00 H new ATOM 0 HA CYS A 37 3.058 2.839 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.165 2.039 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.183 1.404 4.317 1.00 0.00 H new ATOM 473 N GLN A 38 3.527 0.336 3.550 1.00 0.00 N ATOM 474 CA GLN A 38 4.106 -1.002 3.558 1.00 0.00 C ATOM 475 C GLN A 38 5.114 -1.158 2.423 1.00 0.00 C ATOM 476 O GLN A 38 5.107 -2.155 1.701 1.00 0.00 O ATOM 477 CB GLN A 38 3.005 -2.060 3.440 1.00 0.00 C ATOM 478 CG GLN A 38 2.593 -2.656 4.777 1.00 0.00 C ATOM 479 CD GLN A 38 3.007 -4.108 4.921 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.004 -4.866 3.951 1.00 0.00 O ATOM 481 NE2 GLN A 38 3.365 -4.503 6.137 1.00 0.00 N ATOM 0 H GLN A 38 3.719 0.883 4.389 1.00 0.00 H new ATOM 0 HA GLN A 38 4.628 -1.145 4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.131 -1.613 2.965 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.349 -2.860 2.785 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.039 -2.073 5.583 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.511 -2.578 4.888 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.353 -3.841 6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.652 -5.469 6.296 1.00 0.00 H new ATOM 490 N CYS A 39 5.981 -0.163 2.276 1.00 0.00 N ATOM 491 CA CYS A 39 7.000 -0.183 1.233 1.00 0.00 C ATOM 492 C CYS A 39 8.369 -0.510 1.818 1.00 0.00 C ATOM 493 O CYS A 39 9.211 -1.114 1.155 1.00 0.00 O ATOM 494 CB CYS A 39 7.047 1.165 0.512 1.00 0.00 C ATOM 495 SG CYS A 39 7.674 1.073 -1.197 1.00 0.00 S ATOM 0 H CYS A 39 5.999 0.669 2.866 1.00 0.00 H new ATOM 0 HA CYS A 39 6.737 -0.961 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.044 1.592 0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.676 1.848 1.082 1.00 0.00 H new