USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 140 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 3 GLN : amide:sc= 0.096 K(o=0.096,f=-5!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 14:sc= 0.695 USER MOD Single : A 11 GLN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.74 K(o=0.74,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 35:sc= 0.591 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.07 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.616 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.142 4.367 7.278 1.00 0.00 N ATOM 29 CA GLN A 3 -0.289 3.205 7.024 1.00 0.00 C ATOM 30 C GLN A 3 0.864 3.595 6.095 1.00 0.00 C ATOM 31 O GLN A 3 1.951 3.026 6.158 1.00 0.00 O ATOM 32 CB GLN A 3 -1.088 2.083 6.359 1.00 0.00 C ATOM 33 CG GLN A 3 -2.126 1.467 7.295 1.00 0.00 C ATOM 34 CD GLN A 3 -2.783 0.268 6.735 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.503 -0.223 5.644 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.661 -0.216 7.583 1.00 0.00 N ATOM 0 HA GLN A 3 0.099 2.858 7.981 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.589 2.474 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.403 1.306 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.644 1.202 8.236 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.885 2.214 7.525 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.830 0.260 8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.174 -1.068 7.355 1.00 0.00 H new ATOM 43 N CYS A 4 0.584 4.539 5.199 1.00 0.00 N ATOM 44 CA CYS A 4 1.455 5.009 4.146 1.00 0.00 C ATOM 45 C CYS A 4 1.033 6.427 3.801 1.00 0.00 C ATOM 46 O CYS A 4 -0.019 6.893 4.246 1.00 0.00 O ATOM 47 CB CYS A 4 1.284 4.128 2.910 1.00 0.00 C ATOM 48 SG CYS A 4 -0.439 3.907 2.371 1.00 0.00 S ATOM 0 H CYS A 4 -0.315 5.020 5.197 1.00 0.00 H new ATOM 0 HA CYS A 4 2.496 4.976 4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.855 4.562 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.715 3.148 3.116 1.00 0.00 H new ATOM 52 N GLN A 5 1.869 7.069 2.994 1.00 0.00 N ATOM 53 CA GLN A 5 1.639 8.335 2.323 1.00 0.00 C ATOM 54 C GLN A 5 1.416 8.096 0.824 1.00 0.00 C ATOM 55 O GLN A 5 0.665 8.832 0.189 1.00 0.00 O ATOM 56 CB GLN A 5 2.861 9.231 2.548 1.00 0.00 C ATOM 57 CG GLN A 5 2.455 10.705 2.471 1.00 0.00 C ATOM 58 CD GLN A 5 3.664 11.630 2.401 1.00 0.00 C ATOM 59 OE1 GLN A 5 3.774 12.458 1.505 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.590 11.502 3.348 1.00 0.00 N ATOM 0 H GLN A 5 2.790 6.688 2.778 1.00 0.00 H new ATOM 0 HA GLN A 5 0.750 8.821 2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.303 9.018 3.521 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.622 9.016 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.828 10.862 1.594 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.853 10.961 3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.475 10.805 4.083 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.415 12.101 3.339 1.00 0.00 H new ATOM 67 N SER A 6 2.097 7.111 0.228 1.00 0.00 N ATOM 68 CA SER A 6 2.041 6.850 -1.207 1.00 0.00 C ATOM 69 C SER A 6 2.441 5.400 -1.475 1.00 0.00 C ATOM 70 O SER A 6 3.050 4.768 -0.622 1.00 0.00 O ATOM 71 CB SER A 6 2.969 7.825 -1.939 1.00 0.00 C ATOM 72 OG SER A 6 2.396 9.117 -1.976 1.00 0.00 O ATOM 0 H SER A 6 2.706 6.470 0.736 1.00 0.00 H new ATOM 0 HA SER A 6 1.027 7.000 -1.577 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.936 7.863 -1.437 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.151 7.472 -2.954 1.00 0.00 H new ATOM 0 HG SER A 6 1.648 9.162 -1.344 1.00 0.00 H new ATOM 77 N VAL A 7 2.101 4.840 -2.642 1.00 0.00 N ATOM 78 CA VAL A 7 2.327 3.436 -2.955 1.00 0.00 C ATOM 79 C VAL A 7 3.785 3.005 -2.713 1.00 0.00 C ATOM 80 O VAL A 7 4.047 1.882 -2.292 1.00 0.00 O ATOM 81 CB VAL A 7 1.823 3.192 -4.385 1.00 0.00 C ATOM 82 CG1 VAL A 7 2.704 3.836 -5.464 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.669 1.698 -4.634 1.00 0.00 C ATOM 0 H VAL A 7 1.657 5.360 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 7 1.763 2.797 -2.275 1.00 0.00 H new ATOM 0 HB VAL A 7 0.852 3.680 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.288 3.623 -6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.738 4.915 -5.310 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.713 3.429 -5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.311 1.534 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.633 1.206 -4.505 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.952 1.283 -3.925 1.00 0.00 H new ATOM 93 N ARG A 8 4.723 3.931 -2.941 1.00 0.00 N ATOM 94 CA ARG A 8 6.111 3.941 -2.473 1.00 0.00 C ATOM 95 C ARG A 8 6.306 3.163 -1.163 1.00 0.00 C ATOM 96 O ARG A 8 7.192 2.321 -1.035 1.00 0.00 O ATOM 97 CB ARG A 8 6.479 5.430 -2.285 1.00 0.00 C ATOM 98 CG ARG A 8 7.967 5.792 -2.332 1.00 0.00 C ATOM 99 CD ARG A 8 8.865 5.055 -1.336 1.00 0.00 C ATOM 100 NE ARG A 8 8.397 5.128 0.063 1.00 0.00 N ATOM 101 CZ ARG A 8 9.046 4.524 1.066 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.205 3.902 0.843 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.534 4.522 2.293 1.00 0.00 N ATOM 0 H ARG A 8 4.513 4.757 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 8 6.755 3.443 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.966 6.005 -3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.081 5.758 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.337 5.597 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.066 6.863 -2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.934 4.008 -1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.871 5.470 -1.394 1.00 0.00 H new ATOM 0 HE ARG A 8 7.550 5.657 0.272 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.602 3.885 -0.096 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.694 3.444 1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.642 4.982 2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.033 4.060 3.053 1.00 0.00 H new ATOM 114 N ASP A 9 5.481 3.485 -0.179 1.00 0.00 N ATOM 115 CA ASP A 9 5.527 3.004 1.183 1.00 0.00 C ATOM 116 C ASP A 9 5.088 1.547 1.208 1.00 0.00 C ATOM 117 O ASP A 9 5.793 0.667 1.720 1.00 0.00 O ATOM 118 CB ASP A 9 4.586 3.940 1.944 1.00 0.00 C ATOM 119 CG ASP A 9 5.026 5.395 1.855 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.251 5.631 1.723 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.112 6.245 1.851 1.00 0.00 O ATOM 0 H ASP A 9 4.709 4.135 -0.327 1.00 0.00 H new ATOM 0 HA ASP A 9 6.518 3.017 1.637 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.577 3.842 1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.544 3.638 2.991 1.00 0.00 H new ATOM 125 N CYS A 10 3.944 1.263 0.576 1.00 0.00 N ATOM 126 CA CYS A 10 3.558 -0.128 0.453 1.00 0.00 C ATOM 127 C CYS A 10 4.627 -0.922 -0.285 1.00 0.00 C ATOM 128 O CYS A 10 4.758 -2.103 -0.014 1.00 0.00 O ATOM 129 CB CYS A 10 2.197 -0.407 -0.191 1.00 0.00 C ATOM 130 SG CYS A 10 1.240 -1.687 0.665 1.00 0.00 S ATOM 0 H CYS A 10 3.305 1.944 0.165 1.00 0.00 H new ATOM 0 HA CYS A 10 3.457 -0.452 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.618 0.516 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.349 -0.710 -1.227 1.00 0.00 H new ATOM 134 N GLN A 11 5.378 -0.334 -1.226 1.00 0.00 N ATOM 135 CA GLN A 11 6.404 -1.102 -1.928 1.00 0.00 C ATOM 136 C GLN A 11 7.512 -1.591 -0.977 1.00 0.00 C ATOM 137 O GLN A 11 8.257 -2.496 -1.340 1.00 0.00 O ATOM 138 CB GLN A 11 6.946 -0.330 -3.137 1.00 0.00 C ATOM 139 CG GLN A 11 5.901 -0.306 -4.259 1.00 0.00 C ATOM 140 CD GLN A 11 6.333 0.589 -5.413 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.897 0.127 -6.397 1.00 0.00 O ATOM 142 NE2 GLN A 11 6.062 1.885 -5.306 1.00 0.00 N ATOM 0 H GLN A 11 5.296 0.642 -1.510 1.00 0.00 H new ATOM 0 HA GLN A 11 5.934 -2.004 -2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.199 0.689 -2.844 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.864 -0.797 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.738 -1.319 -4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.949 0.046 -3.862 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.591 2.241 -4.474 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.325 2.525 -6.056 1.00 0.00 H new ATOM 149 N GLN A 12 7.617 -1.043 0.244 1.00 0.00 N ATOM 150 CA GLN A 12 8.378 -1.696 1.306 1.00 0.00 C ATOM 151 C GLN A 12 7.540 -2.806 1.944 1.00 0.00 C ATOM 152 O GLN A 12 8.025 -3.913 2.159 1.00 0.00 O ATOM 153 CB GLN A 12 8.800 -0.694 2.390 1.00 0.00 C ATOM 154 CG GLN A 12 9.765 0.373 1.863 1.00 0.00 C ATOM 155 CD GLN A 12 10.331 1.221 3.002 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.125 2.433 3.049 1.00 0.00 O ATOM 157 NE2 GLN A 12 11.073 0.607 3.917 1.00 0.00 N ATOM 0 H GLN A 12 7.187 -0.158 0.513 1.00 0.00 H new ATOM 0 HA GLN A 12 9.277 -2.120 0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.913 -0.208 2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.272 -1.231 3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.582 -0.107 1.323 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.247 1.016 1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.229 -0.399 3.856 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.487 1.142 4.681 1.00 0.00 H new ATOM 164 N TYR A 13 6.294 -2.484 2.306 1.00 0.00 N ATOM 165 CA TYR A 13 5.439 -3.358 3.109 1.00 0.00 C ATOM 166 C TYR A 13 5.114 -4.700 2.432 1.00 0.00 C ATOM 167 O TYR A 13 4.983 -5.728 3.092 1.00 0.00 O ATOM 168 CB TYR A 13 4.140 -2.608 3.407 1.00 0.00 C ATOM 169 CG TYR A 13 3.331 -3.171 4.560 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.787 -3.007 5.882 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.106 -3.821 4.322 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.026 -3.500 6.955 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.345 -4.310 5.395 1.00 0.00 C ATOM 174 CZ TYR A 13 1.807 -4.152 6.713 1.00 0.00 C ATOM 175 OH TYR A 13 1.069 -4.619 7.760 1.00 0.00 O ATOM 0 H TYR A 13 5.849 -1.603 2.047 1.00 0.00 H new ATOM 0 HA TYR A 13 5.985 -3.605 4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.379 -1.567 3.624 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.520 -2.613 2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.723 -2.502 6.071 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.750 -3.944 3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.380 -3.377 7.968 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.405 -4.807 5.208 1.00 0.00 H new ATOM 0 HH TYR A 13 0.253 -5.043 7.422 1.00 0.00 H new ATOM 184 N CYS A 14 4.912 -4.655 1.117 1.00 0.00 N ATOM 185 CA CYS A 14 4.367 -5.704 0.263 1.00 0.00 C ATOM 186 C CYS A 14 5.206 -5.773 -1.003 1.00 0.00 C ATOM 187 O CYS A 14 5.619 -4.742 -1.527 1.00 0.00 O ATOM 188 CB CYS A 14 2.921 -5.356 -0.127 1.00 0.00 C ATOM 189 SG CYS A 14 1.689 -5.773 1.130 1.00 0.00 S ATOM 0 H CYS A 14 5.144 -3.819 0.581 1.00 0.00 H new ATOM 0 HA CYS A 14 4.383 -6.656 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.861 -4.288 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.671 -5.877 -1.051 1.00 0.00 H new ATOM 193 N LEU A 15 5.410 -6.984 -1.529 1.00 0.00 N ATOM 194 CA LEU A 15 6.099 -7.176 -2.800 1.00 0.00 C ATOM 195 C LEU A 15 5.285 -6.514 -3.920 1.00 0.00 C ATOM 196 O LEU A 15 5.830 -5.754 -4.716 1.00 0.00 O ATOM 197 CB LEU A 15 6.319 -8.682 -3.038 1.00 0.00 C ATOM 198 CG LEU A 15 7.519 -9.056 -3.930 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.483 -8.404 -5.316 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.861 -8.757 -3.248 1.00 0.00 C ATOM 0 H LEU A 15 5.103 -7.850 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 15 7.081 -6.703 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.445 -9.168 -2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.415 -9.095 -3.487 1.00 0.00 H new ATOM 0 HG LEU A 15 7.429 -10.132 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.359 -8.713 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.580 -8.715 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.485 -7.319 -5.208 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.678 -9.037 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.925 -7.693 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.935 -9.329 -2.323 1.00 0.00 H new ATOM 211 N THR A 16 3.972 -6.779 -3.951 1.00 0.00 N ATOM 212 CA THR A 16 3.079 -6.300 -5.004 1.00 0.00 C ATOM 213 C THR A 16 1.868 -5.558 -4.426 1.00 0.00 C ATOM 214 O THR A 16 0.769 -6.112 -4.346 1.00 0.00 O ATOM 215 CB THR A 16 2.653 -7.485 -5.887 1.00 0.00 C ATOM 216 OG1 THR A 16 3.776 -8.289 -6.190 1.00 0.00 O ATOM 217 CG2 THR A 16 2.047 -6.968 -7.194 1.00 0.00 C ATOM 0 H THR A 16 3.500 -7.336 -3.239 1.00 0.00 H new ATOM 0 HA THR A 16 3.615 -5.577 -5.620 1.00 0.00 H new ATOM 0 HB THR A 16 1.914 -8.076 -5.346 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.497 -9.043 -6.751 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.747 -7.812 -7.815 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.175 -6.353 -6.972 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.787 -6.370 -7.727 1.00 0.00 H new ATOM 225 N PRO A 17 2.038 -4.296 -4.008 1.00 0.00 N ATOM 226 CA PRO A 17 0.940 -3.507 -3.529 1.00 0.00 C ATOM 227 C PRO A 17 -0.100 -3.220 -4.611 1.00 0.00 C ATOM 228 O PRO A 17 0.170 -3.311 -5.806 1.00 0.00 O ATOM 229 CB PRO A 17 1.541 -2.267 -2.869 1.00 0.00 C ATOM 230 CG PRO A 17 3.025 -2.296 -3.170 1.00 0.00 C ATOM 231 CD PRO A 17 3.240 -3.753 -3.437 1.00 0.00 C ATOM 0 HA PRO A 17 0.358 -4.054 -2.787 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.083 -1.359 -3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.363 -2.275 -1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.282 -1.678 -4.030 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.622 -1.939 -2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.079 -3.893 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.489 -4.274 -2.513 1.00 0.00 H new ATOM 236 N ASP A 18 -1.305 -2.894 -4.153 1.00 0.00 N ATOM 237 CA ASP A 18 -2.421 -2.428 -4.948 1.00 0.00 C ATOM 238 C ASP A 18 -2.293 -0.910 -5.009 1.00 0.00 C ATOM 239 O ASP A 18 -2.123 -0.332 -6.079 1.00 0.00 O ATOM 240 CB ASP A 18 -3.732 -2.858 -4.262 1.00 0.00 C ATOM 241 CG ASP A 18 -4.974 -2.567 -5.087 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.871 -2.683 -6.325 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.019 -2.239 -4.475 1.00 0.00 O ATOM 0 H ASP A 18 -1.535 -2.954 -3.161 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.425 -2.844 -5.955 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.688 -3.926 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.815 -2.347 -3.303 1.00 0.00 H new ATOM 247 N ARG A 19 -2.364 -0.260 -3.840 1.00 0.00 N ATOM 248 CA ARG A 19 -2.306 1.184 -3.725 1.00 0.00 C ATOM 249 C ARG A 19 -2.002 1.548 -2.280 1.00 0.00 C ATOM 250 O ARG A 19 -2.441 0.861 -1.364 1.00 0.00 O ATOM 251 CB ARG A 19 -3.654 1.825 -4.106 1.00 0.00 C ATOM 252 CG ARG A 19 -4.845 0.890 -3.973 1.00 0.00 C ATOM 253 CD ARG A 19 -6.201 1.367 -4.507 1.00 0.00 C ATOM 254 NE ARG A 19 -7.073 0.196 -4.459 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.033 -0.088 -3.572 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.798 0.870 -3.041 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.173 -1.369 -3.229 1.00 0.00 N ATOM 0 H ARG A 19 -2.464 -0.737 -2.944 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.533 1.552 -4.399 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.820 2.699 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.597 2.180 -5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.596 -0.042 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.967 0.654 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.599 2.178 -3.898 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.110 1.747 -5.524 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.932 -0.494 -5.197 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.656 1.844 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.524 0.628 -2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.563 -2.076 -3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.890 -1.641 -2.556 1.00 0.00 H new ATOM 268 N CYS A 20 -1.379 2.709 -2.084 1.00 0.00 N ATOM 269 CA CYS A 20 -1.650 3.488 -0.887 1.00 0.00 C ATOM 270 C CYS A 20 -2.950 4.236 -1.168 1.00 0.00 C ATOM 271 O CYS A 20 -2.997 5.050 -2.089 1.00 0.00 O ATOM 272 CB CYS A 20 -0.511 4.454 -0.591 1.00 0.00 C ATOM 273 SG CYS A 20 -0.781 5.374 0.939 1.00 0.00 S ATOM 0 H CYS A 20 -0.700 3.120 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.739 2.851 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.425 3.900 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.405 5.153 -1.420 1.00 0.00 H new ATOM 277 N SER A 21 -4.040 3.885 -0.490 1.00 0.00 N ATOM 278 CA SER A 21 -5.357 4.420 -0.766 1.00 0.00 C ATOM 279 C SER A 21 -6.219 4.237 0.478 1.00 0.00 C ATOM 280 O SER A 21 -6.047 3.260 1.193 1.00 0.00 O ATOM 281 CB SER A 21 -5.944 3.704 -1.990 1.00 0.00 C ATOM 282 OG SER A 21 -5.512 4.392 -3.148 1.00 0.00 O ATOM 0 H SER A 21 -4.026 3.211 0.276 1.00 0.00 H new ATOM 0 HA SER A 21 -5.314 5.484 -0.999 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.614 2.666 -2.018 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.033 3.691 -1.938 1.00 0.00 H new ATOM 0 HG SER A 21 -4.605 4.734 -3.006 1.00 0.00 H new ATOM 287 N TYR A 22 -7.129 5.175 0.760 1.00 0.00 N ATOM 288 CA TYR A 22 -7.988 5.107 1.941 1.00 0.00 C ATOM 289 C TYR A 22 -7.150 4.960 3.223 1.00 0.00 C ATOM 290 O TYR A 22 -7.468 4.169 4.107 1.00 0.00 O ATOM 291 CB TYR A 22 -9.027 4.000 1.747 1.00 0.00 C ATOM 292 CG TYR A 22 -10.252 4.077 2.636 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.294 4.966 2.313 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.403 3.192 3.721 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.478 4.972 3.070 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.587 3.200 4.479 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.624 4.090 4.152 1.00 0.00 C ATOM 298 OH TYR A 22 -13.783 4.089 4.870 1.00 0.00 O ATOM 0 H TYR A 22 -7.288 5.997 0.178 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.536 6.041 2.064 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.355 4.015 0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.541 3.039 1.914 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.183 5.646 1.481 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.608 2.506 3.971 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.276 5.655 2.819 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.699 2.522 5.312 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.725 3.420 5.584 1.00 0.00 H new ATOM 307 N GLY A 23 -6.026 5.685 3.290 1.00 0.00 N ATOM 308 CA GLY A 23 -5.075 5.633 4.400 1.00 0.00 C ATOM 309 C GLY A 23 -4.463 4.244 4.644 1.00 0.00 C ATOM 310 O GLY A 23 -3.803 4.031 5.662 1.00 0.00 O ATOM 0 H GLY A 23 -5.749 6.337 2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.271 6.343 4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.578 5.960 5.310 1.00 0.00 H new ATOM 314 N THR A 24 -4.675 3.314 3.712 1.00 0.00 N ATOM 315 CA THR A 24 -4.355 1.904 3.821 1.00 0.00 C ATOM 316 C THR A 24 -3.388 1.563 2.693 1.00 0.00 C ATOM 317 O THR A 24 -3.611 1.978 1.555 1.00 0.00 O ATOM 318 CB THR A 24 -5.661 1.100 3.701 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.601 1.563 4.651 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.448 -0.397 3.933 1.00 0.00 C ATOM 0 H THR A 24 -5.099 3.545 2.813 1.00 0.00 H new ATOM 0 HA THR A 24 -3.889 1.662 4.776 1.00 0.00 H new ATOM 0 HB THR A 24 -6.026 1.245 2.684 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.922 2.451 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.400 -0.919 3.837 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.746 -0.783 3.194 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.046 -0.557 4.933 1.00 0.00 H new ATOM 328 N CYS A 25 -2.319 0.819 2.978 1.00 0.00 N ATOM 329 CA CYS A 25 -1.457 0.302 1.921 1.00 0.00 C ATOM 330 C CYS A 25 -2.028 -1.055 1.489 1.00 0.00 C ATOM 331 O CYS A 25 -1.714 -2.117 2.022 1.00 0.00 O ATOM 332 CB CYS A 25 0.034 0.438 2.285 1.00 0.00 C ATOM 333 SG CYS A 25 1.034 -1.006 2.605 1.00 0.00 S ATOM 0 H CYS A 25 -2.033 0.564 3.923 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.463 0.896 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.513 0.985 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.091 1.069 3.172 1.00 0.00 H new ATOM 337 N TYR A 26 -2.992 -0.981 0.569 1.00 0.00 N ATOM 338 CA TYR A 26 -3.690 -2.113 -0.019 1.00 0.00 C ATOM 339 C TYR A 26 -2.692 -2.934 -0.828 1.00 0.00 C ATOM 340 O TYR A 26 -1.866 -2.327 -1.513 1.00 0.00 O ATOM 341 CB TYR A 26 -4.762 -1.576 -0.975 1.00 0.00 C ATOM 342 CG TYR A 26 -6.017 -1.035 -0.327 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.114 -1.898 -0.144 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.203 0.354 -0.217 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.414 -1.373 -0.045 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.503 0.876 -0.107 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.609 0.016 -0.064 1.00 0.00 C ATOM 348 OH TYR A 26 -9.819 0.503 -0.467 1.00 0.00 O ATOM 0 H TYR A 26 -3.318 -0.087 0.201 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.143 -2.726 0.760 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.318 -0.784 -1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.046 -2.377 -1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.957 -2.965 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.350 1.017 -0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.261 -2.037 0.045 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.651 1.945 -0.055 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.807 1.482 -0.428 1.00 0.00 H new ATOM 357 N CYS A 27 -2.786 -4.275 -0.802 1.00 0.00 N ATOM 358 CA CYS A 27 -1.880 -5.156 -1.532 1.00 0.00 C ATOM 359 C CYS A 27 -2.598 -6.185 -2.397 1.00 0.00 C ATOM 360 O CYS A 27 -3.550 -6.824 -1.954 1.00 0.00 O ATOM 361 CB CYS A 27 -0.862 -5.826 -0.607 1.00 0.00 C ATOM 362 SG CYS A 27 0.008 -4.721 0.516 1.00 0.00 S ATOM 0 H CYS A 27 -3.499 -4.773 -0.269 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.336 -4.506 -2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.377 -6.584 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.126 -6.345 -1.221 1.00 0.00 H new