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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.604 K(o=-0.6,f=-5.4!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -2.66 K(o=-2.7,f=-2.1!) USER MOD Single : A 20 ASN : amide:sc= -0.0464 K(o=-0.046,f=-1.2!) 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 11.159 2.827 -2.968 1.00 53.02 N ATOM 16 CA THR A 2 10.703 3.510 -1.763 1.00 62.32 C ATOM 17 C THR A 2 9.313 3.031 -1.358 1.00 2.33 C ATOM 18 O THR A 2 8.415 2.926 -2.194 1.00 51.02 O ATOM 19 CB THR A 2 10.689 5.024 -1.984 1.00 3.14 C ATOM 20 OG1 THR A 2 9.645 5.404 -2.893 1.00 52.14 O ATOM 21 CG2 THR A 2 12.007 5.503 -2.553 1.00 61.34 C ATOM 0 HA THR A 2 11.398 3.273 -0.957 1.00 62.32 H new ATOM 0 HB THR A 2 10.517 5.483 -1.011 1.00 3.14 H new ATOM 0 HG1 THR A 2 9.656 6.376 -3.016 1.00 52.14 H new ATOM 0 HG21 THR A 2 11.969 6.582 -2.700 1.00 61.34 H new ATOM 0 HG22 THR A 2 12.812 5.259 -1.860 1.00 61.34 H new ATOM 0 HG23 THR A 2 12.190 5.013 -3.509 1.00 61.34 H new ATOM 28 N CYS A 3 9.143 2.740 -0.074 1.00 20.44 N ATOM 29 CA CYS A 3 7.861 2.271 0.442 1.00 14.11 C ATOM 30 C CYS A 3 7.276 3.271 1.434 1.00 15.10 C ATOM 31 O CYS A 3 7.994 3.834 2.261 1.00 33.25 O ATOM 32 CB CYS A 3 8.026 0.905 1.112 1.00 62.35 C ATOM 33 SG CYS A 3 7.938 -0.507 -0.038 1.00 52.42 S ATOM 0 H CYS A 3 9.877 2.820 0.630 1.00 20.44 H new ATOM 0 HA CYS A 3 7.172 2.175 -0.397 1.00 14.11 H new ATOM 0 HB2 CYS A 3 8.986 0.880 1.628 1.00 62.35 H new ATOM 0 HB3 CYS A 3 7.253 0.789 1.871 1.00 62.35 H new ATOM 38 N VAL A 4 5.967 3.487 1.347 1.00 1.54 N ATOM 39 CA VAL A 4 5.284 4.420 2.238 1.00 53.34 C ATOM 40 C VAL A 4 4.447 3.680 3.277 1.00 12.04 C ATOM 41 O VAL A 4 4.289 2.462 3.208 1.00 52.23 O ATOM 42 CB VAL A 4 4.371 5.386 1.456 1.00 65.54 C ATOM 43 CG1 VAL A 4 5.183 6.198 0.460 1.00 20.11 C ATOM 44 CG2 VAL A 4 3.257 4.623 0.752 1.00 13.20 C ATOM 0 H VAL A 4 5.358 3.029 0.669 1.00 1.54 H new ATOM 0 HA VAL A 4 6.061 4.995 2.742 1.00 53.34 H new ATOM 0 HB VAL A 4 3.913 6.075 2.165 1.00 65.54 H new ATOM 0 HG11 VAL A 4 4.522 6.874 -0.083 1.00 20.11 H new ATOM 0 HG12 VAL A 4 5.937 6.777 0.992 1.00 20.11 H new ATOM 0 HG13 VAL A 4 5.672 5.526 -0.245 1.00 20.11 H new ATOM 0 HG21 VAL A 4 2.625 5.323 0.206 1.00 13.20 H new ATOM 0 HG22 VAL A 4 3.691 3.907 0.054 1.00 13.20 H new ATOM 0 HG23 VAL A 4 2.657 4.092 1.491 1.00 13.20 H new ATOM 54 N SER A 5 3.913 4.427 4.237 1.00 1.21 N ATOM 55 CA SER A 5 3.088 3.845 5.290 1.00 53.34 C ATOM 56 C SER A 5 1.898 3.097 4.699 1.00 71.25 C ATOM 57 O SER A 5 1.773 1.883 4.864 1.00 53.13 O ATOM 58 CB SER A 5 2.597 4.936 6.244 1.00 73.51 C ATOM 59 OG SER A 5 3.515 5.137 7.305 1.00 62.22 O ATOM 0 H SER A 5 4.037 5.437 4.308 1.00 1.21 H new ATOM 0 HA SER A 5 3.700 3.135 5.845 1.00 53.34 H new ATOM 0 HB2 SER A 5 2.460 5.868 5.696 1.00 73.51 H new ATOM 0 HB3 SER A 5 1.624 4.658 6.649 1.00 73.51 H new ATOM 0 HG SER A 5 3.179 5.840 7.899 1.00 62.22 H new ATOM 65 N CYS A 6 1.025 3.827 4.012 1.00 11.33 N ATOM 66 CA CYS A 6 -0.156 3.230 3.401 1.00 63.43 C ATOM 67 C CYS A 6 -0.555 3.970 2.129 1.00 14.33 C ATOM 68 O CYS A 6 -0.676 5.196 2.126 1.00 3.20 O ATOM 69 CB CYS A 6 -1.330 3.256 4.377 1.00 5.50 C ATOM 70 SG CYS A 6 -1.055 2.354 5.934 1.00 45.03 S ATOM 0 H CYS A 6 1.114 4.832 3.865 1.00 11.33 H new ATOM 0 HA CYS A 6 0.093 2.199 3.148 1.00 63.43 H new ATOM 0 HB2 CYS A 6 -1.565 4.294 4.612 1.00 5.50 H new ATOM 0 HB3 CYS A 6 -2.205 2.836 3.881 1.00 5.50 H new ATOM 75 N VAL A 7 -0.786 3.219 1.059 1.00 62.11 N ATOM 76 CA VAL A 7 -1.207 3.806 -0.207 1.00 23.44 C ATOM 77 C VAL A 7 -2.624 3.358 -0.536 1.00 20.52 C ATOM 78 O VAL A 7 -2.899 2.163 -0.631 1.00 34.34 O ATOM 79 CB VAL A 7 -0.267 3.412 -1.364 1.00 65.22 C ATOM 80 CG1 VAL A 7 0.995 4.262 -1.344 1.00 20.32 C ATOM 81 CG2 VAL A 7 0.076 1.931 -1.297 1.00 52.22 C ATOM 0 H VAL A 7 -0.689 2.204 1.043 1.00 62.11 H new ATOM 0 HA VAL A 7 -1.170 4.890 -0.096 1.00 23.44 H new ATOM 0 HB VAL A 7 -0.786 3.597 -2.305 1.00 65.22 H new ATOM 0 HG11 VAL A 7 1.645 3.968 -2.168 1.00 20.32 H new ATOM 0 HG12 VAL A 7 0.727 5.313 -1.450 1.00 20.32 H new ATOM 0 HG13 VAL A 7 1.518 4.114 -0.399 1.00 20.32 H new ATOM 0 HG21 VAL A 7 0.740 1.674 -2.122 1.00 52.22 H new ATOM 0 HG22 VAL A 7 0.572 1.715 -0.351 1.00 52.22 H new ATOM 0 HG23 VAL A 7 -0.838 1.342 -1.370 1.00 52.22 H new ATOM 91 N ASN A 8 -3.528 4.318 -0.691 1.00 12.51 N ATOM 92 CA ASN A 8 -4.922 4.007 -0.984 1.00 31.42 C ATOM 93 C ASN A 8 -5.126 3.662 -2.455 1.00 4.51 C ATOM 94 O ASN A 8 -4.460 4.208 -3.335 1.00 45.21 O ATOM 95 CB ASN A 8 -5.821 5.181 -0.590 1.00 13.43 C ATOM 96 CG ASN A 8 -7.245 4.749 -0.308 1.00 5.20 C ATOM 97 OD1 ASN A 8 -7.912 4.166 -1.163 1.00 4.21 O ATOM 98 ND2 ASN A 8 -7.719 5.035 0.899 1.00 32.21 N ATOM 0 H ASN A 8 -3.322 5.314 -0.619 1.00 12.51 H new ATOM 0 HA ASN A 8 -5.195 3.131 -0.396 1.00 31.42 H new ATOM 0 HB2 ASN A 8 -5.410 5.669 0.294 1.00 13.43 H new ATOM 0 HB3 ASN A 8 -5.820 5.920 -1.391 1.00 13.43 H new ATOM 0 HD21 ASN A 8 -8.672 4.770 1.149 1.00 32.21 H new ATOM 0 HD22 ASN A 8 -7.130 5.520 1.576 1.00 32.21 H new ATOM 105 N PHE A 9 -6.059 2.749 -2.705 1.00 62.31 N ATOM 106 CA PHE A 9 -6.375 2.314 -4.059 1.00 55.04 C ATOM 107 C PHE A 9 -7.877 2.097 -4.209 1.00 24.41 C ATOM 108 O PHE A 9 -8.495 1.390 -3.408 1.00 71.13 O ATOM 109 CB PHE A 9 -5.628 1.023 -4.394 1.00 53.34 C ATOM 110 CG PHE A 9 -4.132 1.157 -4.329 1.00 14.34 C ATOM 111 CD1 PHE A 9 -3.490 2.216 -4.950 1.00 5.02 C ATOM 112 CD2 PHE A 9 -3.371 0.220 -3.649 1.00 22.43 C ATOM 113 CE1 PHE A 9 -2.115 2.339 -4.892 1.00 71.14 C ATOM 114 CE2 PHE A 9 -1.995 0.338 -3.590 1.00 5.22 C ATOM 115 CZ PHE A 9 -1.366 1.399 -4.212 1.00 55.44 C ATOM 0 H PHE A 9 -6.613 2.293 -1.980 1.00 62.31 H new ATOM 0 HA PHE A 9 -6.059 3.094 -4.752 1.00 55.04 H new ATOM 0 HB2 PHE A 9 -5.944 0.241 -3.704 1.00 53.34 H new ATOM 0 HB3 PHE A 9 -5.912 0.699 -5.395 1.00 53.34 H new ATOM 0 HD1 PHE A 9 -4.070 2.953 -5.485 1.00 5.02 H new ATOM 0 HD2 PHE A 9 -3.858 -0.611 -3.160 1.00 22.43 H new ATOM 0 HE1 PHE A 9 -1.626 3.170 -5.378 1.00 71.14 H new ATOM 0 HE2 PHE A 9 -1.412 -0.399 -3.058 1.00 5.22 H new ATOM 0 HZ PHE A 9 -0.291 1.493 -4.167 1.00 55.44 H new ATOM 125 N GLY A 10 -8.459 2.711 -5.232 1.00 73.31 N ATOM 126 CA GLY A 10 -9.885 2.576 -5.465 1.00 72.44 C ATOM 127 C GLY A 10 -10.717 3.104 -4.311 1.00 55.54 C ATOM 128 O GLY A 10 -11.902 2.789 -4.199 1.00 11.10 O ATOM 0 H GLY A 10 -7.969 3.300 -5.905 1.00 73.31 H new ATOM 0 HA2 GLY A 10 -10.153 3.111 -6.376 1.00 72.44 H new ATOM 0 HA3 GLY A 10 -10.125 1.526 -5.630 1.00 72.44 H new ATOM 132 N ASN A 11 -10.099 3.909 -3.449 1.00 35.20 N ATOM 133 CA ASN A 11 -10.793 4.479 -2.300 1.00 43.11 C ATOM 134 C ASN A 11 -11.409 3.382 -1.437 1.00 0.22 C ATOM 135 O ASN A 11 -12.572 3.467 -1.041 1.00 0.40 O ATOM 136 CB ASN A 11 -11.877 5.452 -2.766 1.00 0.43 C ATOM 137 CG ASN A 11 -11.999 6.659 -1.857 1.00 21.21 C ATOM 138 OD1 ASN A 11 -12.901 6.735 -1.022 1.00 60.42 O ATOM 139 ND2 ASN A 11 -11.089 7.614 -2.016 1.00 60.41 N ATOM 0 H ASN A 11 -9.119 4.180 -3.526 1.00 35.20 H new ATOM 0 HA ASN A 11 -10.064 5.021 -1.697 1.00 43.11 H new ATOM 0 HB2 ASN A 11 -11.652 5.785 -3.779 1.00 0.43 H new ATOM 0 HB3 ASN A 11 -12.835 4.933 -2.807 1.00 0.43 H new ATOM 0 HD21 ASN A 11 -11.121 8.451 -1.434 1.00 60.41 H new ATOM 0 HD22 ASN A 11 -10.358 7.510 -2.720 1.00 60.41 H new ATOM 146 N GLY A 12 -10.622 2.349 -1.149 1.00 13.32 N ATOM 147 CA GLY A 12 -11.112 1.252 -0.337 1.00 44.04 C ATOM 148 C GLY A 12 -10.011 0.309 0.109 1.00 40.24 C ATOM 149 O GLY A 12 -10.032 -0.192 1.233 1.00 3.32 O ATOM 0 H GLY A 12 -9.656 2.253 -1.463 1.00 13.32 H new ATOM 0 HA2 GLY A 12 -11.617 1.654 0.541 1.00 44.04 H new ATOM 0 HA3 GLY A 12 -11.856 0.692 -0.903 1.00 44.04 H new ATOM 153 N PHE A 13 -9.046 0.059 -0.774 1.00 52.42 N ATOM 154 CA PHE A 13 -7.940 -0.836 -0.455 1.00 63.43 C ATOM 155 C PHE A 13 -6.654 -0.054 -0.219 1.00 14.20 C ATOM 156 O PHE A 13 -6.495 1.061 -0.712 1.00 72.22 O ATOM 157 CB PHE A 13 -7.733 -1.848 -1.585 1.00 3.25 C ATOM 158 CG PHE A 13 -8.741 -2.963 -1.583 1.00 61.15 C ATOM 159 CD1 PHE A 13 -8.603 -4.037 -0.720 1.00 32.24 C ATOM 160 CD2 PHE A 13 -9.825 -2.935 -2.445 1.00 2.04 C ATOM 161 CE1 PHE A 13 -9.528 -5.064 -0.716 1.00 13.04 C ATOM 162 CE2 PHE A 13 -10.754 -3.959 -2.446 1.00 54.22 C ATOM 163 CZ PHE A 13 -10.605 -5.025 -1.580 1.00 75.41 C ATOM 0 H PHE A 13 -9.009 0.462 -1.710 1.00 52.42 H new ATOM 0 HA PHE A 13 -8.192 -1.369 0.462 1.00 63.43 H new ATOM 0 HB2 PHE A 13 -7.781 -1.327 -2.542 1.00 3.25 H new ATOM 0 HB3 PHE A 13 -6.733 -2.273 -1.503 1.00 3.25 H new ATOM 0 HD1 PHE A 13 -7.763 -4.073 -0.042 1.00 32.24 H new ATOM 0 HD2 PHE A 13 -9.946 -2.104 -3.124 1.00 2.04 H new ATOM 0 HE1 PHE A 13 -9.409 -5.896 -0.038 1.00 13.04 H new ATOM 0 HE2 PHE A 13 -11.595 -3.926 -3.123 1.00 54.22 H new ATOM 0 HZ PHE A 13 -11.329 -5.826 -1.579 1.00 75.41 H new ATOM 173 N CYS A 14 -5.736 -0.645 0.539 1.00 0.40 N ATOM 174 CA CYS A 14 -4.461 -0.002 0.836 1.00 11.03 C ATOM 175 C CYS A 14 -3.293 -0.871 0.387 1.00 14.10 C ATOM 176 O CYS A 14 -3.443 -2.077 0.177 1.00 61.35 O ATOM 177 CB CYS A 14 -4.336 0.290 2.332 1.00 31.45 C ATOM 178 SG CYS A 14 -5.089 1.864 2.847 1.00 53.42 S ATOM 0 H CYS A 14 -5.851 -1.568 0.959 1.00 0.40 H new ATOM 0 HA CYS A 14 -4.431 0.939 0.286 1.00 11.03 H new ATOM 0 HB2 CYS A 14 -4.801 -0.523 2.890 1.00 31.45 H new ATOM 0 HB3 CYS A 14 -3.280 0.299 2.603 1.00 31.45 H new ATOM 183 N GLY A 15 -2.130 -0.248 0.248 1.00 44.54 N ATOM 184 CA GLY A 15 -0.944 -0.967 -0.168 1.00 11.03 C ATOM 185 C GLY A 15 0.275 -0.571 0.639 1.00 20.25 C ATOM 186 O GLY A 15 0.370 0.557 1.120 1.00 54.03 O ATOM 0 H GLY A 15 -1.988 0.748 0.417 1.00 44.54 H new ATOM 0 HA2 GLY A 15 -1.115 -2.038 -0.064 1.00 11.03 H new ATOM 0 HA3 GLY A 15 -0.757 -0.776 -1.225 1.00 11.03 H new ATOM 190 N ASP A 16 1.209 -1.501 0.788 1.00 1.03 N ATOM 191 CA ASP A 16 2.430 -1.247 1.541 1.00 11.20 C ATOM 192 C ASP A 16 3.483 -0.571 0.667 1.00 52.43 C ATOM 193 O ASP A 16 4.510 -0.109 1.162 1.00 24.22 O ATOM 194 CB ASP A 16 2.987 -2.561 2.094 1.00 11.21 C ATOM 195 CG ASP A 16 3.519 -3.462 0.995 1.00 73.11 C ATOM 196 OD1 ASP A 16 3.219 -3.193 -0.190 1.00 43.32 O ATOM 197 OD2 ASP A 16 4.244 -4.426 1.312 1.00 3.31 O ATOM 0 H ASP A 16 1.144 -2.441 0.396 1.00 1.03 H new ATOM 0 HA ASP A 16 2.186 -0.578 2.366 1.00 11.20 H new ATOM 0 HB2 ASP A 16 3.785 -2.346 2.804 1.00 11.21 H new ATOM 0 HB3 ASP A 16 2.204 -3.084 2.644 1.00 11.21 H new ATOM 202 N ASN A 17 3.230 -0.534 -0.642 1.00 42.31 N ATOM 203 CA ASN A 17 4.163 0.064 -1.591 1.00 21.13 C ATOM 204 C ASN A 17 5.351 -0.865 -1.840 1.00 55.24 C ATOM 205 O ASN A 17 6.297 -0.502 -2.539 1.00 13.51 O ATOM 206 CB ASN A 17 4.656 1.423 -1.085 1.00 22.44 C ATOM 207 CG ASN A 17 5.201 2.293 -2.200 1.00 13.51 C ATOM 208 OD1 ASN A 17 6.209 1.963 -2.824 1.00 53.51 O ATOM 209 ND2 ASN A 17 4.534 3.413 -2.457 1.00 62.43 N ATOM 0 H ASN A 17 2.384 -0.913 -1.068 1.00 42.31 H new ATOM 0 HA ASN A 17 3.634 0.214 -2.532 1.00 21.13 H new ATOM 0 HB2 ASN A 17 3.835 1.943 -0.591 1.00 22.44 H new ATOM 0 HB3 ASN A 17 5.433 1.269 -0.336 1.00 22.44 H new ATOM 0 HD21 ASN A 17 4.853 4.038 -3.197 1.00 62.43 H new ATOM 0 HD22 ASN A 17 3.703 3.647 -1.914 1.00 62.43 H new ATOM 216 N CYS A 18 5.295 -2.068 -1.266 1.00 32.14 N ATOM 217 CA CYS A 18 6.361 -3.046 -1.429 1.00 43.24 C ATOM 218 C CYS A 18 5.838 -4.318 -2.099 1.00 31.52 C ATOM 219 O CYS A 18 6.611 -5.213 -2.439 1.00 15.10 O ATOM 220 CB CYS A 18 6.975 -3.394 -0.071 1.00 22.42 C ATOM 221 SG CYS A 18 7.113 -1.986 1.081 1.00 34.13 S ATOM 0 H CYS A 18 4.519 -2.385 -0.684 1.00 32.14 H new ATOM 0 HA CYS A 18 7.127 -2.606 -2.068 1.00 43.24 H new ATOM 0 HB2 CYS A 18 6.372 -4.172 0.397 1.00 22.42 H new ATOM 0 HB3 CYS A 18 7.968 -3.814 -0.232 1.00 22.42 H new ATOM 226 N GLY A 19 4.519 -4.393 -2.286 1.00 63.44 N ATOM 227 CA GLY A 19 3.923 -5.559 -2.914 1.00 60.34 C ATOM 228 C GLY A 19 2.797 -6.166 -2.092 1.00 74.24 C ATOM 229 O GLY A 19 2.416 -7.316 -2.311 1.00 31.35 O ATOM 0 H GLY A 19 3.856 -3.667 -2.014 1.00 63.44 H new ATOM 0 HA2 GLY A 19 3.539 -5.280 -3.895 1.00 60.34 H new ATOM 0 HA3 GLY A 19 4.694 -6.312 -3.075 1.00 60.34 H new ATOM 233 N ASN A 20 2.260 -5.399 -1.144 1.00 23.30 N ATOM 234 CA ASN A 20 1.174 -5.882 -0.296 1.00 22.31 C ATOM 235 C ASN A 20 -0.107 -5.087 -0.530 1.00 42.12 C ATOM 236 O ASN A 20 -0.067 -3.888 -0.805 1.00 75.34 O ATOM 237 CB ASN A 20 1.567 -5.794 1.179 1.00 54.32 C ATOM 238 CG ASN A 20 0.706 -6.677 2.061 1.00 20.11 C ATOM 239 OD1 ASN A 20 0.221 -7.722 1.628 1.00 54.42 O ATOM 240 ND2 ASN A 20 0.510 -6.258 3.306 1.00 52.24 N ATOM 0 H ASN A 20 2.559 -4.444 -0.945 1.00 23.30 H new ATOM 0 HA ASN A 20 0.989 -6.923 -0.560 1.00 22.31 H new ATOM 0 HB2 ASN A 20 2.612 -6.082 1.291 1.00 54.32 H new ATOM 0 HB3 ASN A 20 1.484 -4.760 1.513 1.00 54.32 H new ATOM 0 HD21 ASN A 20 -0.062 -6.809 3.946 1.00 52.24 H new ATOM 0 HD22 ASN A 20 0.932 -5.385 3.623 1.00 52.24 H new ATOM 247 N SER A 21 -1.242 -5.767 -0.407 1.00 21.45 N ATOM 248 CA SER A 21 -2.542 -5.134 -0.592 1.00 20.42 C ATOM 249 C SER A 21 -3.543 -5.675 0.424 1.00 40.12 C ATOM 250 O SER A 21 -3.565 -6.872 0.708 1.00 23.50 O ATOM 251 CB SER A 21 -3.049 -5.365 -2.014 1.00 31.35 C ATOM 252 OG SER A 21 -3.719 -6.610 -2.125 1.00 5.21 O ATOM 0 H SER A 21 -1.287 -6.760 -0.179 1.00 21.45 H new ATOM 0 HA SER A 21 -2.432 -4.061 -0.434 1.00 20.42 H new ATOM 0 HB2 SER A 21 -3.726 -4.559 -2.297 1.00 31.35 H new ATOM 0 HB3 SER A 21 -2.211 -5.337 -2.710 1.00 31.35 H new ATOM 0 HG SER A 21 -4.034 -6.731 -3.045 1.00 5.21 H new ATOM 258 N TRP A 22 -4.356 -4.786 0.984 1.00 24.24 N ATOM 259 CA TRP A 22 -5.339 -5.186 1.985 1.00 34.42 C ATOM 260 C TRP A 22 -6.443 -4.142 2.128 1.00 42.02 C ATOM 261 O TRP A 22 -6.209 -2.949 1.942 1.00 2.30 O ATOM 262 CB TRP A 22 -4.643 -5.381 3.330 1.00 20.25 C ATOM 263 CG TRP A 22 -4.021 -4.121 3.840 1.00 52.01 C ATOM 264 CD1 TRP A 22 -4.554 -3.266 4.756 1.00 21.24 C ATOM 265 CD2 TRP A 22 -2.761 -3.563 3.450 1.00 63.54 C ATOM 266 NE1 TRP A 22 -3.702 -2.208 4.965 1.00 44.34 N ATOM 267 CE2 TRP A 22 -2.593 -2.368 4.173 1.00 61.12 C ATOM 268 CE3 TRP A 22 -1.756 -3.959 2.559 1.00 13.04 C ATOM 269 CZ2 TRP A 22 -1.464 -1.563 4.033 1.00 33.22 C ATOM 270 CZ3 TRP A 22 -0.638 -3.161 2.421 1.00 12.33 C ATOM 271 CH2 TRP A 22 -0.500 -1.974 3.153 1.00 15.45 C ATOM 0 H TRP A 22 -4.355 -3.790 0.764 1.00 24.24 H new ATOM 0 HA TRP A 22 -5.796 -6.121 1.660 1.00 34.42 H new ATOM 0 HB2 TRP A 22 -5.365 -5.747 4.060 1.00 20.25 H new ATOM 0 HB3 TRP A 22 -3.874 -6.147 3.230 1.00 20.25 H new ATOM 0 HD1 TRP A 22 -5.507 -3.400 5.247 1.00 21.24 H new ATOM 0 HE1 TRP A 22 -3.867 -1.431 5.604 1.00 44.34 H new ATOM 0 HE3 TRP A 22 -1.854 -4.872 1.990 1.00 13.04 H new ATOM 0 HZ2 TRP A 22 -1.354 -0.649 4.598 1.00 33.22 H new ATOM 0 HZ3 TRP A 22 0.144 -3.457 1.737 1.00 12.33 H new ATOM 0 HH2 TRP A 22 0.386 -1.371 3.020 1.00 15.45 H new ATOM 282 N ALA A 23 -7.645 -4.597 2.474 1.00 11.01 N ATOM 283 CA ALA A 23 -8.776 -3.696 2.658 1.00 21.20 C ATOM 284 C ALA A 23 -8.504 -2.737 3.811 1.00 75.14 C ATOM 285 O ALA A 23 -8.090 -3.157 4.890 1.00 33.22 O ATOM 286 CB ALA A 23 -10.050 -4.487 2.910 1.00 63.12 C ATOM 0 H ALA A 23 -7.859 -5.582 2.632 1.00 11.01 H new ATOM 0 HA ALA A 23 -8.909 -3.113 1.747 1.00 21.20 H new ATOM 0 HB1 ALA A 23 -10.885 -3.799 3.045 1.00 63.12 H new ATOM 0 HB2 ALA A 23 -10.250 -5.137 2.058 1.00 63.12 H new ATOM 0 HB3 ALA A 23 -9.930 -5.093 3.808 1.00 63.12 H new ATOM 292 N CYS A 24 -8.721 -1.447 3.575 1.00 40.34 N ATOM 293 CA CYS A 24 -8.475 -0.442 4.603 1.00 24.30 C ATOM 294 C CYS A 24 -9.550 0.639 4.610 1.00 3.40 C ATOM 295 O CYS A 24 -10.318 0.779 3.658 1.00 14.50 O ATOM 296 CB CYS A 24 -7.103 0.202 4.386 1.00 73.33 C ATOM 297 SG CYS A 24 -7.055 1.414 3.023 1.00 33.42 S ATOM 0 H CYS A 24 -9.064 -1.075 2.689 1.00 40.34 H new ATOM 0 HA CYS A 24 -8.501 -0.947 5.568 1.00 24.30 H new ATOM 0 HB2 CYS A 24 -6.796 0.696 5.308 1.00 73.33 H new ATOM 0 HB3 CYS A 24 -6.373 -0.582 4.186 1.00 73.33 H new ATOM 302 N SER A 25 -9.576 1.414 5.689 1.00 5.23 N ATOM 303 CA SER A 25 -10.529 2.505 5.831 1.00 42.31 C ATOM 304 C SER A 25 -9.796 3.843 5.929 1.00 44.33 C ATOM 305 O SER A 25 -10.372 4.849 6.345 1.00 41.35 O ATOM 306 CB SER A 25 -11.400 2.293 7.072 1.00 32.51 C ATOM 307 OG SER A 25 -12.735 2.702 6.833 1.00 21.33 O ATOM 0 H SER A 25 -8.943 1.304 6.482 1.00 5.23 H new ATOM 0 HA SER A 25 -11.170 2.520 4.950 1.00 42.31 H new ATOM 0 HB2 SER A 25 -11.384 1.241 7.356 1.00 32.51 H new ATOM 0 HB3 SER A 25 -10.988 2.856 7.910 1.00 32.51 H new ATOM 0 HG SER A 25 -13.272 2.555 7.640 1.00 21.33 H new ATOM 313 N GLY A 26 -8.519 3.846 5.543 1.00 22.22 N ATOM 314 CA GLY A 26 -7.726 5.061 5.595 1.00 75.41 C ATOM 315 C GLY A 26 -6.765 5.080 6.771 1.00 12.44 C ATOM 316 O GLY A 26 -7.151 5.422 7.889 1.00 1.23 O ATOM 0 H GLY A 26 -8.022 3.026 5.195 1.00 22.22 H new ATOM 0 HA2 GLY A 26 -7.162 5.163 4.668 1.00 75.41 H new ATOM 0 HA3 GLY A 26 -8.391 5.922 5.660 1.00 75.41 H new ATOM 320 N CYS A 27 -5.509 4.714 6.520 1.00 53.15 N ATOM 321 CA CYS A 27 -4.493 4.694 7.570 1.00 1.43 C ATOM 322 C CYS A 27 -4.393 6.053 8.257 1.00 74.22 C ATOM 323 O CYS A 27 -3.905 7.006 7.614 1.00 65.33 O ATOM 324 CB CYS A 27 -3.129 4.304 6.996 1.00 54.12 C ATOM 325 SG CYS A 27 -2.846 2.505 6.883 1.00 32.13 S ATOM 326 OXT CYS A 27 -4.802 6.152 9.433 1.00 32.53 O ATOM 0 H CYS A 27 -5.172 4.428 5.601 1.00 53.15 H new ATOM 0 HA CYS A 27 -4.793 3.950 8.308 1.00 1.43 H new ATOM 0 HB2 CYS A 27 -3.029 4.738 6.001 1.00 54.12 H new ATOM 0 HB3 CYS A 27 -2.348 4.744 7.616 1.00 54.12 H new