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= 0.00903 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.721 K(o=-0.72,f=-6.2!) USER MOD Single : A 11 ASN : amide:sc= -0.022 X(o=-0.022,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.766 K(o=-0.77,f=-2.8!) USER MOD Single : A 20 ASN : amide:sc= -0.98 X(o=-0.98,f=-0.68) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0117 USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 11.003 2.907 -3.126 1.00 13.53 N ATOM 16 CA THR A 2 10.640 3.414 -1.809 1.00 0.22 C ATOM 17 C THR A 2 9.309 2.828 -1.349 1.00 20.21 C ATOM 18 O THR A 2 8.480 2.429 -2.167 1.00 43.21 O ATOM 19 CB THR A 2 10.557 4.941 -1.832 1.00 41.12 C ATOM 20 OG1 THR A 2 9.487 5.387 -2.679 1.00 0.15 O ATOM 21 CG2 THR A 2 11.847 5.546 -2.342 1.00 3.42 C ATOM 0 HA THR A 2 11.414 3.110 -1.104 1.00 0.22 H new ATOM 0 HB THR A 2 10.376 5.265 -0.807 1.00 41.12 H new ATOM 0 HG1 THR A 2 9.335 4.728 -3.388 1.00 0.15 H new ATOM 0 HG21 THR A 2 11.762 6.633 -2.348 1.00 3.42 H new ATOM 0 HG22 THR A 2 12.670 5.250 -1.691 1.00 3.42 H new ATOM 0 HG23 THR A 2 12.040 5.191 -3.354 1.00 3.42 H new ATOM 28 N CYS A 3 9.111 2.780 -0.036 1.00 14.33 N ATOM 29 CA CYS A 3 7.880 2.244 0.532 1.00 12.50 C ATOM 30 C CYS A 3 7.277 3.214 1.543 1.00 22.41 C ATOM 31 O CYS A 3 7.952 3.655 2.474 1.00 40.02 O ATOM 32 CB CYS A 3 8.146 0.892 1.197 1.00 14.51 C ATOM 33 SG CYS A 3 8.087 -0.527 0.053 1.00 23.22 S ATOM 0 H CYS A 3 9.787 3.106 0.655 1.00 14.33 H new ATOM 0 HA CYS A 3 7.166 2.106 -0.280 1.00 12.50 H new ATOM 0 HB2 CYS A 3 9.126 0.920 1.673 1.00 14.51 H new ATOM 0 HB3 CYS A 3 7.412 0.738 1.988 1.00 14.51 H new ATOM 38 N VAL A 4 6.003 3.544 1.353 1.00 43.03 N ATOM 39 CA VAL A 4 5.308 4.463 2.247 1.00 52.03 C ATOM 40 C VAL A 4 4.482 3.707 3.284 1.00 40.54 C ATOM 41 O VAL A 4 4.342 2.487 3.210 1.00 31.21 O ATOM 42 CB VAL A 4 4.383 5.418 1.468 1.00 34.40 C ATOM 43 CG1 VAL A 4 5.181 6.239 0.468 1.00 54.24 C ATOM 44 CG2 VAL A 4 3.274 4.643 0.769 1.00 13.42 C ATOM 0 H VAL A 4 5.431 3.188 0.587 1.00 43.03 H new ATOM 0 HA VAL A 4 6.076 5.047 2.754 1.00 52.03 H new ATOM 0 HB VAL A 4 3.921 6.103 2.179 1.00 34.40 H new ATOM 0 HG11 VAL A 4 4.510 6.907 -0.072 1.00 54.24 H new ATOM 0 HG12 VAL A 4 5.931 6.827 0.997 1.00 54.24 H new ATOM 0 HG13 VAL A 4 5.675 5.572 -0.239 1.00 54.24 H new ATOM 0 HG21 VAL A 4 2.633 5.336 0.225 1.00 13.42 H new ATOM 0 HG22 VAL A 4 3.713 3.930 0.071 1.00 13.42 H new ATOM 0 HG23 VAL A 4 2.682 4.107 1.510 1.00 13.42 H new ATOM 54 N SER A 5 3.938 4.443 4.247 1.00 13.03 N ATOM 55 CA SER A 5 3.124 3.844 5.298 1.00 2.10 C ATOM 56 C SER A 5 1.927 3.104 4.707 1.00 20.34 C ATOM 57 O SER A 5 1.800 1.890 4.861 1.00 45.52 O ATOM 58 CB SER A 5 2.641 4.919 6.273 1.00 25.12 C ATOM 59 OG SER A 5 2.086 4.338 7.441 1.00 1.50 O ATOM 0 H SER A 5 4.046 5.455 4.321 1.00 13.03 H new ATOM 0 HA SER A 5 3.743 3.126 5.836 1.00 2.10 H new ATOM 0 HB2 SER A 5 3.474 5.567 6.546 1.00 25.12 H new ATOM 0 HB3 SER A 5 1.895 5.547 5.786 1.00 25.12 H new ATOM 0 HG SER A 5 1.787 5.047 8.048 1.00 1.50 H new ATOM 65 N CYS A 6 1.052 3.844 4.032 1.00 5.35 N ATOM 66 CA CYS A 6 -0.133 3.255 3.422 1.00 75.23 C ATOM 67 C CYS A 6 -0.525 3.996 2.148 1.00 4.00 C ATOM 68 O CYS A 6 -0.603 5.225 2.133 1.00 21.14 O ATOM 69 CB CYS A 6 -1.309 3.296 4.397 1.00 11.02 C ATOM 70 SG CYS A 6 -1.037 2.417 5.967 1.00 11.35 S ATOM 0 H CYS A 6 1.142 4.851 3.894 1.00 5.35 H new ATOM 0 HA CYS A 6 0.107 2.222 3.173 1.00 75.23 H new ATOM 0 HB2 CYS A 6 -1.543 4.338 4.617 1.00 11.02 H new ATOM 0 HB3 CYS A 6 -2.184 2.870 3.906 1.00 11.02 H new ATOM 75 N VAL A 7 -0.801 3.242 1.090 1.00 71.53 N ATOM 76 CA VAL A 7 -1.221 3.831 -0.176 1.00 42.52 C ATOM 77 C VAL A 7 -2.634 3.375 -0.512 1.00 43.32 C ATOM 78 O VAL A 7 -2.901 2.178 -0.610 1.00 42.23 O ATOM 79 CB VAL A 7 -0.272 3.449 -1.331 1.00 51.52 C ATOM 80 CG1 VAL A 7 0.973 4.323 -1.311 1.00 33.44 C ATOM 81 CG2 VAL A 7 0.098 1.976 -1.257 1.00 55.41 C ATOM 0 H VAL A 7 -0.742 2.224 1.084 1.00 71.53 H new ATOM 0 HA VAL A 7 -1.192 4.915 -0.061 1.00 42.52 H new ATOM 0 HB VAL A 7 -0.792 3.620 -2.274 1.00 51.52 H new ATOM 0 HG11 VAL A 7 1.630 4.039 -2.133 1.00 33.44 H new ATOM 0 HG12 VAL A 7 0.685 5.369 -1.421 1.00 33.44 H new ATOM 0 HG13 VAL A 7 1.497 4.189 -0.365 1.00 33.44 H new ATOM 0 HG21 VAL A 7 0.768 1.727 -2.080 1.00 55.41 H new ATOM 0 HG22 VAL A 7 0.597 1.773 -0.309 1.00 55.41 H new ATOM 0 HG23 VAL A 7 -0.805 1.370 -1.328 1.00 55.41 H new ATOM 91 N ASN A 8 -3.543 4.328 -0.666 1.00 51.24 N ATOM 92 CA ASN A 8 -4.934 4.010 -0.965 1.00 14.22 C ATOM 93 C ASN A 8 -5.131 3.669 -2.439 1.00 60.45 C ATOM 94 O ASN A 8 -4.467 4.224 -3.315 1.00 43.04 O ATOM 95 CB ASN A 8 -5.841 5.176 -0.569 1.00 13.20 C ATOM 96 CG ASN A 8 -7.275 4.742 -0.340 1.00 3.51 C ATOM 97 OD1 ASN A 8 -7.920 4.188 -1.231 1.00 1.33 O ATOM 98 ND2 ASN A 8 -7.780 4.990 0.862 1.00 62.11 N ATOM 0 H ASN A 8 -3.344 5.325 -0.589 1.00 51.24 H new ATOM 0 HA ASN A 8 -5.204 3.130 -0.381 1.00 14.22 H new ATOM 0 HB2 ASN A 8 -5.456 5.640 0.339 1.00 13.20 H new ATOM 0 HB3 ASN A 8 -5.815 5.935 -1.351 1.00 13.20 H new ATOM 0 HD21 ASN A 8 -8.739 4.719 1.078 1.00 62.11 H new ATOM 0 HD22 ASN A 8 -7.209 5.451 1.570 1.00 62.11 H new ATOM 105 N PHE A 9 -6.057 2.751 -2.695 1.00 12.10 N ATOM 106 CA PHE A 9 -6.367 2.319 -4.051 1.00 3.10 C ATOM 107 C PHE A 9 -7.869 2.102 -4.207 1.00 75.12 C ATOM 108 O PHE A 9 -8.492 1.402 -3.404 1.00 72.34 O ATOM 109 CB PHE A 9 -5.618 1.028 -4.385 1.00 44.22 C ATOM 110 CG PHE A 9 -4.124 1.161 -4.316 1.00 15.14 C ATOM 111 CD1 PHE A 9 -3.480 2.229 -4.920 1.00 53.34 C ATOM 112 CD2 PHE A 9 -3.364 0.216 -3.647 1.00 53.04 C ATOM 113 CE1 PHE A 9 -2.105 2.350 -4.858 1.00 33.21 C ATOM 114 CE2 PHE A 9 -1.988 0.332 -3.582 1.00 43.34 C ATOM 115 CZ PHE A 9 -1.359 1.401 -4.189 1.00 13.35 C ATOM 0 H PHE A 9 -6.610 2.289 -1.973 1.00 12.10 H new ATOM 0 HA PHE A 9 -6.048 3.100 -4.742 1.00 3.10 H new ATOM 0 HB2 PHE A 9 -5.936 0.245 -3.696 1.00 44.22 H new ATOM 0 HB3 PHE A 9 -5.899 0.704 -5.387 1.00 44.22 H new ATOM 0 HD1 PHE A 9 -4.059 2.975 -5.445 1.00 53.34 H new ATOM 0 HD2 PHE A 9 -3.852 -0.621 -3.171 1.00 53.04 H new ATOM 0 HE1 PHE A 9 -1.614 3.187 -5.333 1.00 33.21 H new ATOM 0 HE2 PHE A 9 -1.406 -0.412 -3.058 1.00 43.34 H new ATOM 0 HZ PHE A 9 -0.284 1.494 -4.140 1.00 13.35 H new ATOM 125 N GLY A 10 -8.445 2.708 -5.239 1.00 32.21 N ATOM 126 CA GLY A 10 -9.870 2.572 -5.479 1.00 34.33 C ATOM 127 C GLY A 10 -10.708 3.105 -4.333 1.00 33.33 C ATOM 128 O GLY A 10 -11.894 2.792 -4.227 1.00 43.33 O ATOM 0 H GLY A 10 -7.951 3.291 -5.914 1.00 32.21 H new ATOM 0 HA2 GLY A 10 -10.133 3.103 -6.394 1.00 34.33 H new ATOM 0 HA3 GLY A 10 -10.109 1.521 -5.641 1.00 34.33 H new ATOM 132 N ASN A 11 -10.094 3.914 -3.471 1.00 34.12 N ATOM 133 CA ASN A 11 -10.796 4.489 -2.329 1.00 52.24 C ATOM 134 C ASN A 11 -11.409 3.396 -1.459 1.00 40.02 C ATOM 135 O ASN A 11 -12.578 3.474 -1.078 1.00 11.25 O ATOM 136 CB ASN A 11 -11.884 5.453 -2.806 1.00 40.42 C ATOM 137 CG ASN A 11 -11.348 6.846 -3.072 1.00 22.12 C ATOM 138 OD1 ASN A 11 -11.332 7.311 -4.211 1.00 74.12 O ATOM 139 ND2 ASN A 11 -10.903 7.519 -2.017 1.00 2.31 N ATOM 0 H ASN A 11 -9.113 4.185 -3.543 1.00 34.12 H new ATOM 0 HA ASN A 11 -10.072 5.040 -1.728 1.00 52.24 H new ATOM 0 HB2 ASN A 11 -12.338 5.062 -3.716 1.00 40.42 H new ATOM 0 HB3 ASN A 11 -12.672 5.507 -2.055 1.00 40.42 H new ATOM 0 HD21 ASN A 11 -10.529 8.461 -2.134 1.00 2.31 H new ATOM 0 HD22 ASN A 11 -10.935 7.094 -1.090 1.00 2.31 H new ATOM 146 N GLY A 12 -10.615 2.377 -1.149 1.00 60.43 N ATOM 147 CA GLY A 12 -11.105 1.285 -0.328 1.00 74.12 C ATOM 148 C GLY A 12 -10.003 0.343 0.122 1.00 23.25 C ATOM 149 O GLY A 12 -10.031 -0.160 1.246 1.00 23.21 O ATOM 0 H GLY A 12 -9.645 2.287 -1.450 1.00 60.43 H new ATOM 0 HA2 GLY A 12 -11.607 1.694 0.549 1.00 74.12 H new ATOM 0 HA3 GLY A 12 -11.851 0.722 -0.889 1.00 74.12 H new ATOM 153 N PHE A 13 -9.032 0.096 -0.752 1.00 72.41 N ATOM 154 CA PHE A 13 -7.926 -0.799 -0.427 1.00 21.24 C ATOM 155 C PHE A 13 -6.642 -0.019 -0.176 1.00 25.45 C ATOM 156 O PHE A 13 -6.475 1.095 -0.668 1.00 2.11 O ATOM 157 CB PHE A 13 -7.710 -1.808 -1.555 1.00 53.52 C ATOM 158 CG PHE A 13 -8.741 -2.900 -1.590 1.00 35.20 C ATOM 159 CD1 PHE A 13 -8.713 -3.927 -0.661 1.00 24.21 C ATOM 160 CD2 PHE A 13 -9.738 -2.899 -2.553 1.00 61.34 C ATOM 161 CE1 PHE A 13 -9.661 -4.933 -0.690 1.00 71.23 C ATOM 162 CE2 PHE A 13 -10.688 -3.902 -2.588 1.00 5.03 C ATOM 163 CZ PHE A 13 -10.649 -4.920 -1.655 1.00 1.33 C ATOM 0 H PHE A 13 -8.988 0.501 -1.687 1.00 72.41 H new ATOM 0 HA PHE A 13 -8.186 -1.333 0.487 1.00 21.24 H new ATOM 0 HB2 PHE A 13 -7.718 -1.281 -2.509 1.00 53.52 H new ATOM 0 HB3 PHE A 13 -6.722 -2.256 -1.447 1.00 53.52 H new ATOM 0 HD1 PHE A 13 -7.942 -3.942 0.095 1.00 24.21 H new ATOM 0 HD2 PHE A 13 -9.773 -2.105 -3.284 1.00 61.34 H new ATOM 0 HE1 PHE A 13 -9.629 -5.728 0.041 1.00 71.23 H new ATOM 0 HE2 PHE A 13 -11.460 -3.890 -3.344 1.00 5.03 H new ATOM 0 HZ PHE A 13 -11.390 -5.705 -1.680 1.00 1.33 H new ATOM 173 N CYS A 14 -5.734 -0.614 0.589 1.00 61.52 N ATOM 174 CA CYS A 14 -4.459 0.020 0.898 1.00 0.33 C ATOM 175 C CYS A 14 -3.294 -0.846 0.436 1.00 62.34 C ATOM 176 O CYS A 14 -3.446 -2.050 0.221 1.00 75.45 O ATOM 177 CB CYS A 14 -4.335 0.287 2.399 1.00 15.34 C ATOM 178 SG CYS A 14 -5.085 1.854 2.940 1.00 11.00 S ATOM 0 H CYS A 14 -5.858 -1.536 1.007 1.00 61.52 H new ATOM 0 HA CYS A 14 -4.426 0.970 0.364 1.00 0.33 H new ATOM 0 HB2 CYS A 14 -4.802 -0.534 2.943 1.00 15.34 H new ATOM 0 HB3 CYS A 14 -3.279 0.289 2.671 1.00 15.34 H new ATOM 183 N GLY A 15 -2.132 -0.223 0.291 1.00 1.50 N ATOM 184 CA GLY A 15 -0.952 -0.943 -0.139 1.00 44.25 C ATOM 185 C GLY A 15 0.284 -0.526 0.631 1.00 22.50 C ATOM 186 O GLY A 15 0.387 0.613 1.088 1.00 41.44 O ATOM 0 H GLY A 15 -1.987 0.772 0.464 1.00 1.50 H new ATOM 0 HA2 GLY A 15 -1.114 -2.013 -0.011 1.00 44.25 H new ATOM 0 HA3 GLY A 15 -0.791 -0.771 -1.203 1.00 44.25 H new ATOM 190 N ASP A 16 1.224 -1.451 0.775 1.00 1.53 N ATOM 191 CA ASP A 16 2.462 -1.179 1.492 1.00 11.25 C ATOM 192 C ASP A 16 3.499 -0.540 0.569 1.00 43.01 C ATOM 193 O ASP A 16 4.549 -0.084 1.022 1.00 1.52 O ATOM 194 CB ASP A 16 3.024 -2.477 2.075 1.00 21.32 C ATOM 195 CG ASP A 16 3.541 -3.411 0.997 1.00 14.25 C ATOM 196 OD1 ASP A 16 3.210 -3.189 -0.190 1.00 52.14 O ATOM 197 OD2 ASP A 16 4.285 -4.356 1.331 1.00 35.12 O ATOM 0 H ASP A 16 1.152 -2.398 0.404 1.00 1.53 H new ATOM 0 HA ASP A 16 2.241 -0.482 2.300 1.00 11.25 H new ATOM 0 HB2 ASP A 16 3.832 -2.242 2.768 1.00 21.32 H new ATOM 0 HB3 ASP A 16 2.247 -2.982 2.649 1.00 21.32 H new ATOM 202 N ASN A 17 3.206 -0.529 -0.732 1.00 13.44 N ATOM 203 CA ASN A 17 4.119 0.030 -1.723 1.00 13.52 C ATOM 204 C ASN A 17 5.324 -0.890 -1.927 1.00 35.21 C ATOM 205 O ASN A 17 6.277 -0.532 -2.619 1.00 33.33 O ATOM 206 CB ASN A 17 4.584 1.429 -1.306 1.00 33.43 C ATOM 207 CG ASN A 17 4.114 2.504 -2.266 1.00 60.11 C ATOM 208 OD1 ASN A 17 3.173 2.299 -3.034 1.00 75.12 O ATOM 209 ND2 ASN A 17 4.767 3.660 -2.227 1.00 35.13 N ATOM 0 H ASN A 17 2.341 -0.902 -1.122 1.00 13.44 H new ATOM 0 HA ASN A 17 3.582 0.113 -2.668 1.00 13.52 H new ATOM 0 HB2 ASN A 17 4.211 1.650 -0.306 1.00 33.43 H new ATOM 0 HB3 ASN A 17 5.672 1.446 -1.251 1.00 33.43 H new ATOM 0 HD21 ASN A 17 4.494 4.421 -2.849 1.00 35.13 H new ATOM 0 HD22 ASN A 17 5.541 3.787 -1.575 1.00 35.13 H new ATOM 216 N CYS A 18 5.272 -2.078 -1.324 1.00 2.35 N ATOM 217 CA CYS A 18 6.352 -3.047 -1.441 1.00 3.35 C ATOM 218 C CYS A 18 5.849 -4.345 -2.077 1.00 23.22 C ATOM 219 O CYS A 18 6.635 -5.244 -2.376 1.00 22.41 O ATOM 220 CB CYS A 18 6.946 -3.347 -0.063 1.00 45.14 C ATOM 221 SG CYS A 18 7.007 -1.915 1.067 1.00 72.42 S ATOM 0 H CYS A 18 4.489 -2.389 -0.749 1.00 2.35 H new ATOM 0 HA CYS A 18 7.124 -2.619 -2.080 1.00 3.35 H new ATOM 0 HB2 CYS A 18 6.361 -4.138 0.406 1.00 45.14 H new ATOM 0 HB3 CYS A 18 7.957 -3.733 -0.194 1.00 45.14 H new ATOM 226 N GLY A 19 4.535 -4.436 -2.280 1.00 33.24 N ATOM 227 CA GLY A 19 3.955 -5.626 -2.877 1.00 40.03 C ATOM 228 C GLY A 19 2.821 -6.212 -2.050 1.00 60.43 C ATOM 229 O GLY A 19 2.429 -7.360 -2.257 1.00 12.23 O ATOM 0 H GLY A 19 3.863 -3.706 -2.041 1.00 33.24 H new ATOM 0 HA2 GLY A 19 3.583 -5.382 -3.872 1.00 40.03 H new ATOM 0 HA3 GLY A 19 4.733 -6.379 -3.003 1.00 40.03 H new ATOM 233 N ASN A 20 2.292 -5.429 -1.109 1.00 12.22 N ATOM 234 CA ASN A 20 1.201 -5.892 -0.256 1.00 54.53 C ATOM 235 C ASN A 20 -0.078 -5.099 -0.510 1.00 1.12 C ATOM 236 O ASN A 20 -0.035 -3.902 -0.794 1.00 43.03 O ATOM 237 CB ASN A 20 1.591 -5.775 1.217 1.00 61.44 C ATOM 238 CG ASN A 20 0.712 -6.622 2.116 1.00 61.43 C ATOM 239 OD1 ASN A 20 0.427 -7.781 1.813 1.00 74.31 O ATOM 240 ND2 ASN A 20 0.275 -6.045 3.230 1.00 42.24 N ATOM 0 H ASN A 20 2.601 -4.475 -0.920 1.00 12.22 H new ATOM 0 HA ASN A 20 1.013 -6.938 -0.500 1.00 54.53 H new ATOM 0 HB2 ASN A 20 2.631 -6.078 1.340 1.00 61.44 H new ATOM 0 HB3 ASN A 20 1.524 -4.732 1.526 1.00 61.44 H new ATOM 0 HD21 ASN A 20 -0.321 -6.565 3.874 1.00 42.24 H new ATOM 0 HD22 ASN A 20 0.536 -5.082 3.442 1.00 42.24 H new ATOM 247 N SER A 21 -1.213 -5.778 -0.393 1.00 22.13 N ATOM 248 CA SER A 21 -2.514 -5.150 -0.595 1.00 14.04 C ATOM 249 C SER A 21 -3.521 -5.686 0.417 1.00 15.34 C ATOM 250 O SER A 21 -3.556 -6.885 0.694 1.00 53.54 O ATOM 251 CB SER A 21 -3.008 -5.394 -2.020 1.00 5.44 C ATOM 252 OG SER A 21 -3.663 -6.646 -2.128 1.00 61.14 O ATOM 0 H SER A 21 -1.259 -6.769 -0.158 1.00 22.13 H new ATOM 0 HA SER A 21 -2.409 -4.075 -0.446 1.00 14.04 H new ATOM 0 HB2 SER A 21 -3.691 -4.597 -2.312 1.00 5.44 H new ATOM 0 HB3 SER A 21 -2.165 -5.361 -2.711 1.00 5.44 H new ATOM 0 HG SER A 21 -3.970 -6.776 -3.049 1.00 61.14 H new ATOM 258 N TRP A 22 -4.326 -4.793 0.983 1.00 2.34 N ATOM 259 CA TRP A 22 -5.314 -5.190 1.981 1.00 5.11 C ATOM 260 C TRP A 22 -6.424 -4.151 2.110 1.00 72.23 C ATOM 261 O TRP A 22 -6.195 -2.957 1.921 1.00 55.04 O ATOM 262 CB TRP A 22 -4.625 -5.373 3.331 1.00 20.45 C ATOM 263 CG TRP A 22 -4.006 -4.107 3.833 1.00 65.34 C ATOM 264 CD1 TRP A 22 -4.542 -3.248 4.742 1.00 24.34 C ATOM 265 CD2 TRP A 22 -2.748 -3.549 3.440 1.00 2.20 C ATOM 266 NE1 TRP A 22 -3.694 -2.187 4.946 1.00 61.14 N ATOM 267 CE2 TRP A 22 -2.585 -2.348 4.157 1.00 14.23 C ATOM 268 CE3 TRP A 22 -1.742 -3.947 2.553 1.00 1.31 C ATOM 269 CZ2 TRP A 22 -1.458 -1.541 4.012 1.00 33.35 C ATOM 270 CZ3 TRP A 22 -0.626 -3.147 2.411 1.00 52.23 C ATOM 271 CH2 TRP A 22 -0.490 -1.956 3.136 1.00 45.05 C ATOM 0 H TRP A 22 -4.315 -3.796 0.770 1.00 2.34 H new ATOM 0 HA TRP A 22 -5.766 -6.129 1.660 1.00 5.11 H new ATOM 0 HB2 TRP A 22 -5.351 -5.733 4.060 1.00 20.45 H new ATOM 0 HB3 TRP A 22 -3.855 -6.140 3.242 1.00 20.45 H new ATOM 0 HD1 TRP A 22 -5.495 -3.381 5.232 1.00 24.34 H new ATOM 0 HE1 TRP A 22 -3.862 -1.407 5.581 1.00 61.14 H new ATOM 0 HE3 TRP A 22 -1.837 -4.863 1.990 1.00 1.31 H new ATOM 0 HZ2 TRP A 22 -1.352 -0.622 4.570 1.00 33.35 H new ATOM 0 HZ3 TRP A 22 0.156 -3.445 1.729 1.00 52.23 H new ATOM 0 HH2 TRP A 22 0.396 -1.353 3.002 1.00 45.05 H new ATOM 282 N ALA A 23 -7.626 -4.611 2.448 1.00 31.51 N ATOM 283 CA ALA A 23 -8.764 -3.715 2.619 1.00 31.32 C ATOM 284 C ALA A 23 -8.519 -2.764 3.783 1.00 73.11 C ATOM 285 O ALA A 23 -8.129 -3.191 4.871 1.00 41.05 O ATOM 286 CB ALA A 23 -10.039 -4.514 2.841 1.00 54.44 C ATOM 0 H ALA A 23 -7.836 -5.596 2.608 1.00 31.51 H new ATOM 0 HA ALA A 23 -8.882 -3.125 1.710 1.00 31.32 H new ATOM 0 HB1 ALA A 23 -10.879 -3.831 2.967 1.00 54.44 H new ATOM 0 HB2 ALA A 23 -10.220 -5.157 1.980 1.00 54.44 H new ATOM 0 HB3 ALA A 23 -9.933 -5.127 3.736 1.00 54.44 H new ATOM 292 N CYS A 24 -8.730 -1.473 3.553 1.00 3.40 N ATOM 293 CA CYS A 24 -8.508 -0.475 4.594 1.00 0.42 C ATOM 294 C CYS A 24 -9.583 0.605 4.584 1.00 42.13 C ATOM 295 O CYS A 24 -10.329 0.754 3.616 1.00 71.43 O ATOM 296 CB CYS A 24 -7.132 0.171 4.414 1.00 5.01 C ATOM 297 SG CYS A 24 -7.058 1.410 3.078 1.00 11.53 S ATOM 0 H CYS A 24 -9.052 -1.094 2.662 1.00 3.40 H new ATOM 0 HA CYS A 24 -8.555 -0.987 5.555 1.00 0.42 H new ATOM 0 HB2 CYS A 24 -6.840 0.645 5.351 1.00 5.01 H new ATOM 0 HB3 CYS A 24 -6.400 -0.610 4.211 1.00 5.01 H new ATOM 302 N SER A 25 -9.633 1.372 5.667 1.00 3.44 N ATOM 303 CA SER A 25 -10.588 2.464 5.796 1.00 12.14 C ATOM 304 C SER A 25 -9.881 3.808 5.626 1.00 61.41 C ATOM 305 O SER A 25 -10.516 4.824 5.338 1.00 62.31 O ATOM 306 CB SER A 25 -11.284 2.405 7.157 1.00 12.31 C ATOM 307 OG SER A 25 -10.400 1.946 8.163 1.00 43.54 O ATOM 0 H SER A 25 -9.019 1.256 6.473 1.00 3.44 H new ATOM 0 HA SER A 25 -11.340 2.361 5.014 1.00 12.14 H new ATOM 0 HB2 SER A 25 -11.658 3.394 7.421 1.00 12.31 H new ATOM 0 HB3 SER A 25 -12.148 1.743 7.098 1.00 12.31 H new ATOM 0 HG SER A 25 -10.869 1.919 9.023 1.00 43.54 H new ATOM 313 N GLY A 26 -8.559 3.805 5.804 1.00 52.32 N ATOM 314 CA GLY A 26 -7.782 5.023 5.665 1.00 74.32 C ATOM 315 C GLY A 26 -6.754 5.186 6.771 1.00 22.12 C ATOM 316 O GLY A 26 -7.075 5.662 7.859 1.00 22.30 O ATOM 0 H GLY A 26 -8.014 2.977 6.043 1.00 52.32 H new ATOM 0 HA2 GLY A 26 -7.275 5.019 4.700 1.00 74.32 H new ATOM 0 HA3 GLY A 26 -8.454 5.881 5.668 1.00 74.32 H new ATOM 320 N CYS A 27 -5.512 4.791 6.491 1.00 41.42 N ATOM 321 CA CYS A 27 -4.436 4.899 7.473 1.00 0.24 C ATOM 322 C CYS A 27 -4.311 6.330 7.992 1.00 12.30 C ATOM 323 O CYS A 27 -4.875 7.242 7.351 1.00 11.12 O ATOM 324 CB CYS A 27 -3.102 4.453 6.866 1.00 51.12 C ATOM 325 SG CYS A 27 -2.803 2.656 6.945 1.00 23.41 S ATOM 326 OXT CYS A 27 -3.654 6.524 9.035 1.00 30.52 O ATOM 0 H CYS A 27 -5.228 4.395 5.595 1.00 41.42 H new ATOM 0 HA CYS A 27 -4.684 4.244 8.308 1.00 0.24 H new ATOM 0 HB2 CYS A 27 -3.067 4.770 5.824 1.00 51.12 H new ATOM 0 HB3 CYS A 27 -2.292 4.967 7.383 1.00 51.12 H new