USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 -29:sc= 0.0433 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0198 USER MOD Single : A 8 ASN : amide:sc= -0.736 K(o=-0.74,f=-6.1!) USER MOD Single : A 11 ASN : amide:sc=-0.00408 X(o=-0.0041,f=0) USER MOD Single : A 17 ASN : amide:sc= -3.13 K(o=-3.1,f=-2.1!) USER MOD Single : A 20 ASN : amide:sc= -1.55 K(o=-1.6,f=-9.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 10.936 2.957 -3.223 1.00 31.11 N ATOM 16 CA THR A 2 10.561 3.563 -1.952 1.00 53.44 C ATOM 17 C THR A 2 9.198 3.057 -1.489 1.00 2.44 C ATOM 18 O THR A 2 8.271 2.924 -2.288 1.00 40.25 O ATOM 19 CB THR A 2 10.537 5.088 -2.077 1.00 65.31 C ATOM 20 OG1 THR A 2 9.570 5.512 -3.050 1.00 14.01 O ATOM 21 CG2 THR A 2 11.891 5.618 -2.496 1.00 64.24 C ATOM 0 HA THR A 2 11.306 3.278 -1.209 1.00 53.44 H new ATOM 0 HB THR A 2 10.271 5.482 -1.096 1.00 65.31 H new ATOM 0 HG1 THR A 2 9.470 4.819 -3.736 1.00 14.01 H new ATOM 0 HG21 THR A 2 11.847 6.704 -2.578 1.00 64.24 H new ATOM 0 HG22 THR A 2 12.637 5.340 -1.751 1.00 64.24 H new ATOM 0 HG23 THR A 2 12.166 5.192 -3.461 1.00 64.24 H new ATOM 28 N CYS A 3 9.083 2.779 -0.195 1.00 71.11 N ATOM 29 CA CYS A 3 7.833 2.288 0.374 1.00 14.04 C ATOM 30 C CYS A 3 7.266 3.286 1.380 1.00 44.22 C ATOM 31 O CYS A 3 8.003 3.867 2.176 1.00 1.30 O ATOM 32 CB CYS A 3 8.053 0.933 1.048 1.00 11.22 C ATOM 33 SG CYS A 3 7.950 -0.491 -0.085 1.00 12.03 S ATOM 0 H CYS A 3 9.840 2.885 0.480 1.00 71.11 H new ATOM 0 HA CYS A 3 7.114 2.169 -0.437 1.00 14.04 H new ATOM 0 HB2 CYS A 3 9.033 0.932 1.526 1.00 11.22 H new ATOM 0 HB3 CYS A 3 7.313 0.808 1.838 1.00 11.22 H new ATOM 38 N VAL A 4 5.951 3.480 1.338 1.00 61.31 N ATOM 39 CA VAL A 4 5.285 4.408 2.246 1.00 31.34 C ATOM 40 C VAL A 4 4.459 3.663 3.290 1.00 72.42 C ATOM 41 O VAL A 4 4.295 2.445 3.212 1.00 45.11 O ATOM 42 CB VAL A 4 4.366 5.384 1.484 1.00 74.13 C ATOM 43 CG1 VAL A 4 5.170 6.210 0.492 1.00 43.24 C ATOM 44 CG2 VAL A 4 3.244 4.633 0.780 1.00 71.33 C ATOM 0 H VAL A 4 5.326 3.007 0.685 1.00 61.31 H new ATOM 0 HA VAL A 4 6.071 4.975 2.745 1.00 31.34 H new ATOM 0 HB VAL A 4 3.914 6.063 2.207 1.00 74.13 H new ATOM 0 HG11 VAL A 4 4.505 6.893 -0.036 1.00 43.24 H new ATOM 0 HG12 VAL A 4 5.928 6.783 1.026 1.00 43.24 H new ATOM 0 HG13 VAL A 4 5.654 5.547 -0.225 1.00 43.24 H new ATOM 0 HG21 VAL A 4 2.609 5.342 0.249 1.00 71.33 H new ATOM 0 HG22 VAL A 4 3.670 3.925 0.069 1.00 71.33 H new ATOM 0 HG23 VAL A 4 2.649 4.094 1.517 1.00 71.33 H new ATOM 54 N SER A 5 3.941 4.403 4.264 1.00 43.24 N ATOM 55 CA SER A 5 3.130 3.815 5.323 1.00 0.00 C ATOM 56 C SER A 5 1.926 3.079 4.743 1.00 21.15 C ATOM 57 O SER A 5 1.792 1.865 4.903 1.00 22.10 O ATOM 58 CB SER A 5 2.661 4.898 6.296 1.00 41.25 C ATOM 59 OG SER A 5 2.311 6.086 5.607 1.00 25.43 O ATOM 0 H SER A 5 4.069 5.412 4.342 1.00 43.24 H new ATOM 0 HA SER A 5 3.747 3.095 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.803 4.536 6.862 1.00 41.25 H new ATOM 0 HB3 SER A 5 3.451 5.111 7.016 1.00 41.25 H new ATOM 0 HG SER A 5 2.013 6.762 6.251 1.00 25.43 H new ATOM 65 N CYS A 6 1.050 3.820 4.072 1.00 51.33 N ATOM 66 CA CYS A 6 -0.142 3.235 3.472 1.00 71.41 C ATOM 67 C CYS A 6 -0.532 3.967 2.191 1.00 60.34 C ATOM 68 O CYS A 6 -0.653 5.193 2.178 1.00 74.22 O ATOM 69 CB CYS A 6 -1.315 3.296 4.450 1.00 25.32 C ATOM 70 SG CYS A 6 -1.037 2.444 6.035 1.00 25.10 S ATOM 0 H CYS A 6 1.144 4.826 3.931 1.00 51.33 H new ATOM 0 HA CYS A 6 0.089 2.197 3.233 1.00 71.41 H new ATOM 0 HB2 CYS A 6 -1.547 4.342 4.652 1.00 25.32 H new ATOM 0 HB3 CYS A 6 -2.192 2.862 3.970 1.00 25.32 H new ATOM 75 N VAL A 7 -0.756 3.208 1.126 1.00 51.23 N ATOM 76 CA VAL A 7 -1.166 3.787 -0.148 1.00 23.20 C ATOM 77 C VAL A 7 -2.583 3.340 -0.484 1.00 65.21 C ATOM 78 O VAL A 7 -2.860 2.145 -0.572 1.00 13.33 O ATOM 79 CB VAL A 7 -0.218 3.384 -1.295 1.00 34.20 C ATOM 80 CG1 VAL A 7 1.048 4.228 -1.267 1.00 44.44 C ATOM 81 CG2 VAL A 7 0.117 1.902 -1.217 1.00 23.15 C ATOM 0 H VAL A 7 -0.661 2.192 1.118 1.00 51.23 H new ATOM 0 HA VAL A 7 -1.127 4.871 -0.044 1.00 23.20 H new ATOM 0 HB VAL A 7 -0.727 3.568 -2.241 1.00 34.20 H new ATOM 0 HG11 VAL A 7 1.704 3.928 -2.084 1.00 44.44 H new ATOM 0 HG12 VAL A 7 0.786 5.280 -1.379 1.00 44.44 H new ATOM 0 HG13 VAL A 7 1.562 4.081 -0.317 1.00 44.44 H new ATOM 0 HG21 VAL A 7 0.787 1.637 -2.035 1.00 23.15 H new ATOM 0 HG22 VAL A 7 0.604 1.689 -0.265 1.00 23.15 H new ATOM 0 HG23 VAL A 7 -0.800 1.317 -1.295 1.00 23.15 H new ATOM 91 N ASN A 8 -3.483 4.301 -0.652 1.00 43.04 N ATOM 92 CA ASN A 8 -4.876 3.991 -0.953 1.00 63.25 C ATOM 93 C ASN A 8 -5.072 3.655 -2.428 1.00 35.43 C ATOM 94 O ASN A 8 -4.398 4.204 -3.300 1.00 15.20 O ATOM 95 CB ASN A 8 -5.776 5.163 -0.558 1.00 11.30 C ATOM 96 CG ASN A 8 -7.213 4.736 -0.331 1.00 0.34 C ATOM 97 OD1 ASN A 8 -7.857 4.183 -1.223 1.00 51.41 O ATOM 98 ND2 ASN A 8 -7.723 4.994 0.866 1.00 5.42 N ATOM 0 H ASN A 8 -3.275 5.297 -0.585 1.00 43.04 H new ATOM 0 HA ASN A 8 -5.152 3.112 -0.371 1.00 63.25 H new ATOM 0 HB2 ASN A 8 -5.389 5.625 0.350 1.00 11.30 H new ATOM 0 HB3 ASN A 8 -5.744 5.922 -1.340 1.00 11.30 H new ATOM 0 HD21 ASN A 8 -8.686 4.732 1.077 1.00 5.42 H new ATOM 0 HD22 ASN A 8 -7.152 5.454 1.575 1.00 5.42 H new ATOM 105 N PHE A 9 -6.007 2.750 -2.691 1.00 2.43 N ATOM 106 CA PHE A 9 -6.317 2.324 -4.049 1.00 64.31 C ATOM 107 C PHE A 9 -7.820 2.119 -4.212 1.00 34.52 C ATOM 108 O PHE A 9 -8.451 1.414 -3.421 1.00 20.41 O ATOM 109 CB PHE A 9 -5.577 1.028 -4.385 1.00 44.42 C ATOM 110 CG PHE A 9 -4.083 1.148 -4.306 1.00 45.21 C ATOM 111 CD1 PHE A 9 -3.425 2.206 -4.913 1.00 64.44 C ATOM 112 CD2 PHE A 9 -3.334 0.200 -3.626 1.00 14.32 C ATOM 113 CE1 PHE A 9 -2.049 2.318 -4.843 1.00 41.04 C ATOM 114 CE2 PHE A 9 -1.959 0.306 -3.553 1.00 72.54 C ATOM 115 CZ PHE A 9 -1.315 1.366 -4.162 1.00 20.40 C ATOM 0 H PHE A 9 -6.569 2.293 -1.973 1.00 2.43 H new ATOM 0 HA PHE A 9 -5.990 3.105 -4.736 1.00 64.31 H new ATOM 0 HB2 PHE A 9 -5.906 0.245 -3.702 1.00 44.42 H new ATOM 0 HB3 PHE A 9 -5.855 0.712 -5.391 1.00 44.42 H new ATOM 0 HD1 PHE A 9 -3.994 2.952 -5.447 1.00 64.44 H new ATOM 0 HD2 PHE A 9 -3.832 -0.631 -3.148 1.00 14.32 H new ATOM 0 HE1 PHE A 9 -1.549 3.148 -5.320 1.00 41.04 H new ATOM 0 HE2 PHE A 9 -1.387 -0.439 -3.020 1.00 72.54 H new ATOM 0 HZ PHE A 9 -0.240 1.450 -4.106 1.00 20.40 H new ATOM 125 N GLY A 10 -8.389 2.743 -5.238 1.00 63.22 N ATOM 126 CA GLY A 10 -9.813 2.620 -5.484 1.00 23.23 C ATOM 127 C GLY A 10 -10.653 3.147 -4.335 1.00 33.40 C ATOM 128 O GLY A 10 -11.842 2.841 -4.238 1.00 21.41 O ATOM 0 H GLY A 10 -7.889 3.332 -5.904 1.00 63.22 H new ATOM 0 HA2 GLY A 10 -10.069 3.162 -6.394 1.00 23.23 H new ATOM 0 HA3 GLY A 10 -10.059 1.572 -5.658 1.00 23.23 H new ATOM 132 N ASN A 11 -10.037 3.941 -3.463 1.00 44.04 N ATOM 133 CA ASN A 11 -10.739 4.509 -2.318 1.00 43.15 C ATOM 134 C ASN A 11 -11.367 3.411 -1.464 1.00 71.23 C ATOM 135 O ASN A 11 -12.536 3.496 -1.086 1.00 14.43 O ATOM 136 CB ASN A 11 -11.816 5.488 -2.789 1.00 55.31 C ATOM 137 CG ASN A 11 -11.232 6.695 -3.495 1.00 40.12 C ATOM 138 OD1 ASN A 11 -11.488 6.922 -4.677 1.00 73.24 O ATOM 139 ND2 ASN A 11 -10.440 7.479 -2.771 1.00 4.11 N ATOM 0 H ASN A 11 -9.054 4.205 -3.528 1.00 44.04 H new ATOM 0 HA ASN A 11 -10.013 5.046 -1.707 1.00 43.15 H new ATOM 0 HB2 ASN A 11 -12.501 4.973 -3.462 1.00 55.31 H new ATOM 0 HB3 ASN A 11 -12.401 5.820 -1.931 1.00 55.31 H new ATOM 0 HD21 ASN A 11 -10.018 8.306 -3.193 1.00 4.11 H new ATOM 0 HD22 ASN A 11 -10.254 7.253 -1.794 1.00 4.11 H new ATOM 146 N GLY A 12 -10.584 2.379 -1.166 1.00 20.11 N ATOM 147 CA GLY A 12 -11.086 1.281 -0.361 1.00 54.24 C ATOM 148 C GLY A 12 -9.992 0.327 0.084 1.00 64.42 C ATOM 149 O GLY A 12 -10.028 -0.187 1.203 1.00 21.21 O ATOM 0 H GLY A 12 -9.614 2.284 -1.467 1.00 20.11 H new ATOM 0 HA2 GLY A 12 -11.591 1.682 0.518 1.00 54.24 H new ATOM 0 HA3 GLY A 12 -11.832 0.729 -0.933 1.00 54.24 H new ATOM 153 N PHE A 13 -9.020 0.084 -0.790 1.00 3.42 N ATOM 154 CA PHE A 13 -7.921 -0.821 -0.470 1.00 62.14 C ATOM 155 C PHE A 13 -6.633 -0.048 -0.209 1.00 62.23 C ATOM 156 O PHE A 13 -6.463 1.071 -0.688 1.00 2.02 O ATOM 157 CB PHE A 13 -7.707 -1.819 -1.610 1.00 31.14 C ATOM 158 CG PHE A 13 -8.714 -2.933 -1.629 1.00 43.02 C ATOM 159 CD1 PHE A 13 -8.671 -3.939 -0.676 1.00 33.15 C ATOM 160 CD2 PHE A 13 -9.702 -2.976 -2.598 1.00 33.41 C ATOM 161 CE1 PHE A 13 -9.595 -4.966 -0.691 1.00 24.21 C ATOM 162 CE2 PHE A 13 -10.630 -4.000 -2.618 1.00 51.43 C ATOM 163 CZ PHE A 13 -10.576 -4.996 -1.663 1.00 41.15 C ATOM 0 H PHE A 13 -8.971 0.499 -1.721 1.00 3.42 H new ATOM 0 HA PHE A 13 -8.186 -1.364 0.437 1.00 62.14 H new ATOM 0 HB2 PHE A 13 -7.748 -1.287 -2.560 1.00 31.14 H new ATOM 0 HB3 PHE A 13 -6.707 -2.245 -1.526 1.00 31.14 H new ATOM 0 HD1 PHE A 13 -7.907 -3.920 0.087 1.00 33.15 H new ATOM 0 HD2 PHE A 13 -9.748 -2.200 -3.347 1.00 33.41 H new ATOM 0 HE1 PHE A 13 -9.550 -5.744 0.056 1.00 24.21 H new ATOM 0 HE2 PHE A 13 -11.396 -4.021 -3.379 1.00 51.43 H new ATOM 0 HZ PHE A 13 -11.300 -5.797 -1.676 1.00 41.15 H new ATOM 173 N CYS A 14 -5.728 -0.654 0.551 1.00 1.04 N ATOM 174 CA CYS A 14 -4.453 -0.024 0.871 1.00 11.31 C ATOM 175 C CYS A 14 -3.287 -0.893 0.417 1.00 74.54 C ATOM 176 O CYS A 14 -3.444 -2.092 0.180 1.00 32.33 O ATOM 177 CB CYS A 14 -4.340 0.242 2.373 1.00 34.32 C ATOM 178 SG CYS A 14 -5.089 1.812 2.909 1.00 20.11 S ATOM 0 H CYS A 14 -5.854 -1.581 0.957 1.00 1.04 H new ATOM 0 HA CYS A 14 -4.412 0.926 0.338 1.00 11.31 H new ATOM 0 HB2 CYS A 14 -4.815 -0.577 2.913 1.00 34.32 H new ATOM 0 HB3 CYS A 14 -3.287 0.240 2.653 1.00 34.32 H new ATOM 183 N GLY A 15 -2.117 -0.276 0.305 1.00 54.53 N ATOM 184 CA GLY A 15 -0.933 -0.996 -0.112 1.00 72.32 C ATOM 185 C GLY A 15 0.292 -0.589 0.680 1.00 4.45 C ATOM 186 O GLY A 15 0.389 0.547 1.146 1.00 43.12 O ATOM 0 H GLY A 15 -1.969 0.715 0.497 1.00 54.53 H new ATOM 0 HA2 GLY A 15 -1.101 -2.067 0.006 1.00 72.32 H new ATOM 0 HA3 GLY A 15 -0.755 -0.816 -1.172 1.00 72.32 H new ATOM 190 N ASP A 16 1.228 -1.515 0.834 1.00 52.33 N ATOM 191 CA ASP A 16 2.454 -1.248 1.575 1.00 34.31 C ATOM 192 C ASP A 16 3.495 -0.574 0.683 1.00 54.23 C ATOM 193 O ASP A 16 4.529 -0.111 1.165 1.00 5.21 O ATOM 194 CB ASP A 16 3.022 -2.554 2.132 1.00 60.12 C ATOM 195 CG ASP A 16 3.557 -3.457 1.037 1.00 14.23 C ATOM 196 OD1 ASP A 16 3.240 -3.205 -0.148 1.00 24.51 O ATOM 197 OD2 ASP A 16 4.301 -4.406 1.355 1.00 24.42 O ATOM 0 H ASP A 16 1.162 -2.460 0.455 1.00 52.33 H new ATOM 0 HA ASP A 16 2.215 -0.574 2.398 1.00 34.31 H new ATOM 0 HB2 ASP A 16 3.821 -2.329 2.838 1.00 60.12 H new ATOM 0 HB3 ASP A 16 2.245 -3.079 2.687 1.00 60.12 H new ATOM 202 N ASN A 17 3.224 -0.540 -0.621 1.00 65.24 N ATOM 203 CA ASN A 17 4.144 0.055 -1.585 1.00 22.34 C ATOM 204 C ASN A 17 5.335 -0.869 -1.839 1.00 75.14 C ATOM 205 O ASN A 17 6.275 -0.502 -2.544 1.00 71.42 O ATOM 206 CB ASN A 17 4.634 1.421 -1.095 1.00 4.33 C ATOM 207 CG ASN A 17 5.223 2.259 -2.215 1.00 43.01 C ATOM 208 OD1 ASN A 17 5.524 1.750 -3.294 1.00 43.35 O ATOM 209 ND2 ASN A 17 5.389 3.552 -1.961 1.00 0.52 N ATOM 0 H ASN A 17 2.372 -0.919 -1.034 1.00 65.24 H new ATOM 0 HA ASN A 17 3.605 0.194 -2.522 1.00 22.34 H new ATOM 0 HB2 ASN A 17 3.803 1.960 -0.639 1.00 4.33 H new ATOM 0 HB3 ASN A 17 5.385 1.278 -0.318 1.00 4.33 H new ATOM 0 HD21 ASN A 17 5.780 4.166 -2.675 1.00 0.52 H new ATOM 0 HD22 ASN A 17 5.125 3.931 -1.052 1.00 0.52 H new ATOM 216 N CYS A 18 5.286 -2.071 -1.265 1.00 40.41 N ATOM 217 CA CYS A 18 6.356 -3.045 -1.432 1.00 15.42 C ATOM 218 C CYS A 18 5.831 -4.325 -2.087 1.00 24.52 C ATOM 219 O CYS A 18 6.607 -5.219 -2.427 1.00 4.40 O ATOM 220 CB CYS A 18 6.987 -3.379 -0.079 1.00 62.45 C ATOM 221 SG CYS A 18 7.138 -1.959 1.057 1.00 21.10 S ATOM 0 H CYS A 18 4.514 -2.391 -0.680 1.00 40.41 H new ATOM 0 HA CYS A 18 7.113 -2.606 -2.082 1.00 15.42 H new ATOM 0 HB2 CYS A 18 6.391 -4.153 0.404 1.00 62.45 H new ATOM 0 HB3 CYS A 18 7.978 -3.799 -0.249 1.00 62.45 H new ATOM 226 N GLY A 19 4.512 -4.408 -2.262 1.00 0.54 N ATOM 227 CA GLY A 19 3.915 -5.582 -2.874 1.00 52.12 C ATOM 228 C GLY A 19 2.786 -6.175 -2.048 1.00 52.22 C ATOM 229 O GLY A 19 2.384 -7.317 -2.274 1.00 34.54 O ATOM 0 H GLY A 19 3.848 -3.683 -1.990 1.00 0.54 H new ATOM 0 HA2 GLY A 19 3.535 -5.317 -3.861 1.00 52.12 H new ATOM 0 HA3 GLY A 19 4.685 -6.339 -3.022 1.00 52.12 H new ATOM 233 N ASN A 20 2.269 -5.407 -1.089 1.00 13.44 N ATOM 234 CA ASN A 20 1.180 -5.879 -0.238 1.00 14.14 C ATOM 235 C ASN A 20 -0.099 -5.085 -0.483 1.00 20.30 C ATOM 236 O ASN A 20 -0.058 -3.886 -0.757 1.00 71.15 O ATOM 237 CB ASN A 20 1.571 -5.773 1.237 1.00 62.43 C ATOM 238 CG ASN A 20 0.690 -6.622 2.132 1.00 74.31 C ATOM 239 OD1 ASN A 20 -0.525 -6.686 1.946 1.00 34.21 O ATOM 240 ND2 ASN A 20 1.300 -7.280 3.111 1.00 11.10 N ATOM 0 H ASN A 20 2.586 -4.460 -0.883 1.00 13.44 H new ATOM 0 HA ASN A 20 0.994 -6.923 -0.491 1.00 14.14 H new ATOM 0 HB2 ASN A 20 2.610 -6.080 1.357 1.00 62.43 H new ATOM 0 HB3 ASN A 20 1.508 -4.732 1.553 1.00 62.43 H new ATOM 0 HD21 ASN A 20 0.759 -7.867 3.745 1.00 11.10 H new ATOM 0 HD22 ASN A 20 2.310 -7.198 3.229 1.00 11.10 H new ATOM 247 N SER A 21 -1.234 -5.767 -0.373 1.00 53.21 N ATOM 248 CA SER A 21 -2.534 -5.136 -0.568 1.00 23.41 C ATOM 249 C SER A 21 -3.542 -5.679 0.438 1.00 63.23 C ATOM 250 O SER A 21 -3.564 -6.877 0.720 1.00 25.32 O ATOM 251 CB SER A 21 -3.027 -5.367 -1.995 1.00 22.44 C ATOM 252 OG SER A 21 -3.690 -6.615 -2.115 1.00 25.23 O ATOM 0 H SER A 21 -1.280 -6.761 -0.149 1.00 53.21 H new ATOM 0 HA SER A 21 -2.428 -4.063 -0.408 1.00 23.41 H new ATOM 0 HB2 SER A 21 -3.705 -4.563 -2.282 1.00 22.44 H new ATOM 0 HB3 SER A 21 -2.183 -5.333 -2.684 1.00 22.44 H new ATOM 0 HG SER A 21 -3.996 -6.735 -3.038 1.00 25.23 H new ATOM 258 N TRP A 22 -4.363 -4.794 0.992 1.00 53.53 N ATOM 259 CA TRP A 22 -5.354 -5.196 1.984 1.00 74.42 C ATOM 260 C TRP A 22 -6.464 -4.157 2.114 1.00 4.31 C ATOM 261 O TRP A 22 -6.233 -2.963 1.930 1.00 44.53 O ATOM 262 CB TRP A 22 -4.669 -5.388 3.334 1.00 73.13 C ATOM 263 CG TRP A 22 -4.053 -4.125 3.847 1.00 21.14 C ATOM 264 CD1 TRP A 22 -4.596 -3.266 4.754 1.00 53.53 C ATOM 265 CD2 TRP A 22 -2.789 -3.567 3.467 1.00 4.31 C ATOM 266 NE1 TRP A 22 -3.748 -2.207 4.969 1.00 63.21 N ATOM 267 CE2 TRP A 22 -2.631 -2.368 4.190 1.00 2.23 C ATOM 268 CE3 TRP A 22 -1.776 -3.964 2.589 1.00 11.23 C ATOM 269 CZ2 TRP A 22 -1.502 -1.564 4.058 1.00 52.13 C ATOM 270 CZ3 TRP A 22 -0.657 -3.166 2.460 1.00 0.52 C ATOM 271 CH2 TRP A 22 -0.526 -1.977 3.190 1.00 12.11 C ATOM 0 H TRP A 22 -4.363 -3.798 0.773 1.00 53.53 H new ATOM 0 HA TRP A 22 -5.806 -6.133 1.657 1.00 74.42 H new ATOM 0 HB2 TRP A 22 -5.396 -5.754 4.058 1.00 73.13 H new ATOM 0 HB3 TRP A 22 -3.898 -6.153 3.241 1.00 73.13 H new ATOM 0 HD1 TRP A 22 -5.554 -3.398 5.234 1.00 53.53 H new ATOM 0 HE1 TRP A 22 -3.921 -1.428 5.604 1.00 63.21 H new ATOM 0 HE3 TRP A 22 -1.867 -4.879 2.022 1.00 11.23 H new ATOM 0 HZ2 TRP A 22 -1.399 -0.647 4.620 1.00 52.13 H new ATOM 0 HZ3 TRP A 22 0.131 -3.463 1.784 1.00 0.52 H new ATOM 0 HH2 TRP A 22 0.362 -1.375 3.066 1.00 12.11 H new ATOM 282 N ALA A 23 -7.666 -4.617 2.450 1.00 2.53 N ATOM 283 CA ALA A 23 -8.803 -3.721 2.622 1.00 31.21 C ATOM 284 C ALA A 23 -8.553 -2.766 3.783 1.00 63.34 C ATOM 285 O ALA A 23 -8.166 -3.191 4.872 1.00 21.42 O ATOM 286 CB ALA A 23 -10.078 -4.519 2.852 1.00 41.11 C ATOM 0 H ALA A 23 -7.877 -5.602 2.608 1.00 2.53 H new ATOM 0 HA ALA A 23 -8.924 -3.134 1.712 1.00 31.21 H new ATOM 0 HB1 ALA A 23 -10.917 -3.835 2.979 1.00 41.11 H new ATOM 0 HB2 ALA A 23 -10.263 -5.165 1.994 1.00 41.11 H new ATOM 0 HB3 ALA A 23 -9.969 -5.129 3.749 1.00 41.11 H new ATOM 292 N CYS A 24 -8.758 -1.475 3.546 1.00 72.43 N ATOM 293 CA CYS A 24 -8.529 -0.474 4.582 1.00 64.22 C ATOM 294 C CYS A 24 -9.599 0.613 4.567 1.00 21.45 C ATOM 295 O CYS A 24 -10.343 0.761 3.598 1.00 13.25 O ATOM 296 CB CYS A 24 -7.150 0.163 4.400 1.00 44.43 C ATOM 297 SG CYS A 24 -7.063 1.375 3.038 1.00 13.41 S ATOM 0 H CYS A 24 -9.079 -1.099 2.654 1.00 72.43 H new ATOM 0 HA CYS A 24 -8.578 -0.982 5.545 1.00 64.22 H new ATOM 0 HB2 CYS A 24 -6.864 0.656 5.329 1.00 44.43 H new ATOM 0 HB3 CYS A 24 -6.419 -0.625 4.218 1.00 44.43 H new ATOM 302 N SER A 25 -9.645 1.384 5.647 1.00 53.51 N ATOM 303 CA SER A 25 -10.594 2.482 5.771 1.00 35.44 C ATOM 304 C SER A 25 -9.879 3.823 5.604 1.00 73.52 C ATOM 305 O SER A 25 -10.506 4.840 5.310 1.00 14.31 O ATOM 306 CB SER A 25 -11.298 2.428 7.128 1.00 51.24 C ATOM 307 OG SER A 25 -12.521 1.720 7.040 1.00 43.42 O ATOM 0 H SER A 25 -9.032 1.267 6.454 1.00 53.51 H new ATOM 0 HA SER A 25 -11.342 2.382 4.985 1.00 35.44 H new ATOM 0 HB2 SER A 25 -10.648 1.948 7.859 1.00 51.24 H new ATOM 0 HB3 SER A 25 -11.485 3.441 7.485 1.00 51.24 H new ATOM 0 HG SER A 25 -12.950 1.698 7.921 1.00 43.42 H new ATOM 313 N GLY A 26 -8.559 3.813 5.792 1.00 45.44 N ATOM 314 CA GLY A 26 -7.775 5.028 5.658 1.00 31.30 C ATOM 315 C GLY A 26 -6.763 5.193 6.777 1.00 71.22 C ATOM 316 O GLY A 26 -7.101 5.668 7.861 1.00 42.02 O ATOM 0 H GLY A 26 -8.020 2.982 6.035 1.00 45.44 H new ATOM 0 HA2 GLY A 26 -7.254 5.017 4.700 1.00 31.30 H new ATOM 0 HA3 GLY A 26 -8.444 5.889 5.647 1.00 31.30 H new ATOM 320 N CYS A 27 -5.516 4.805 6.514 1.00 43.05 N ATOM 321 CA CYS A 27 -4.453 4.918 7.511 1.00 51.05 C ATOM 322 C CYS A 27 -4.343 6.348 8.032 1.00 13.32 C ATOM 323 O CYS A 27 -4.944 7.251 7.411 1.00 12.50 O ATOM 324 CB CYS A 27 -3.111 4.477 6.923 1.00 44.12 C ATOM 325 SG CYS A 27 -2.806 2.681 7.007 1.00 14.01 S ATOM 326 OXT CYS A 27 -3.656 6.554 9.054 1.00 34.28 O ATOM 0 H CYS A 27 -5.218 4.411 5.622 1.00 43.05 H new ATOM 0 HA CYS A 27 -4.708 4.262 8.343 1.00 51.05 H new ATOM 0 HB2 CYS A 27 -3.063 4.793 5.881 1.00 44.12 H new ATOM 0 HB3 CYS A 27 -2.309 4.994 7.450 1.00 44.12 H new