USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 259 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 4 SER OG : rot -12:sc= 0.828 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 14 ASN : amide:sc= -0.175 X(o=-0.17,f=-0.28) USER MOD Single : A 17 LYS NZ :NH3+ 134:sc= 1.28 (180deg=0.269) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.186 (180deg=-0.992) USER MOD Single : A 20 GLN : amide:sc= -3.83! C(o=-3.8!,f=-4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.12 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : A 30 SER OG : rot 71:sc= 0.708 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 35 TYR OH : rot 74:sc= 0.195 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 -6.184 -5.151 -6.593 1.00 0.00 N ATOM 48 CA SER A 4 -4.770 -5.307 -6.880 1.00 0.00 C ATOM 49 C SER A 4 -4.063 -3.970 -6.692 1.00 0.00 C ATOM 50 O SER A 4 -4.617 -2.911 -7.002 1.00 0.00 O ATOM 51 CB SER A 4 -4.576 -5.825 -8.310 1.00 0.00 C ATOM 52 OG SER A 4 -5.822 -5.933 -8.984 1.00 0.00 O ATOM 0 HA SER A 4 -4.338 -6.034 -6.192 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.918 -5.151 -8.859 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.086 -6.798 -8.285 1.00 0.00 H new ATOM 0 HG SER A 4 -6.553 -5.839 -8.338 1.00 0.00 H new ATOM 58 N CYS A 5 -2.852 -4.003 -6.168 1.00 0.00 N ATOM 59 CA CYS A 5 -2.125 -2.773 -5.916 1.00 0.00 C ATOM 60 C CYS A 5 -1.367 -2.333 -7.152 1.00 0.00 C ATOM 61 O CYS A 5 -0.553 -3.077 -7.685 1.00 0.00 O ATOM 62 CB CYS A 5 -1.177 -2.921 -4.725 1.00 0.00 C ATOM 63 SG CYS A 5 -1.644 -1.856 -3.324 1.00 0.00 S ATOM 0 H CYS A 5 -2.356 -4.856 -5.911 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.854 -2.002 -5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.168 -3.961 -4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.162 -2.677 -5.040 1.00 0.00 H new ATOM 68 N LYS A 6 -1.673 -1.126 -7.609 1.00 0.00 N ATOM 69 CA LYS A 6 -0.993 -0.523 -8.742 1.00 0.00 C ATOM 70 C LYS A 6 -1.024 0.991 -8.590 1.00 0.00 C ATOM 71 O LYS A 6 -0.152 1.584 -7.956 1.00 0.00 O ATOM 72 CB LYS A 6 -1.675 -0.924 -10.053 1.00 0.00 C ATOM 73 CG LYS A 6 -1.105 -2.178 -10.687 1.00 0.00 C ATOM 74 CD LYS A 6 -1.928 -2.607 -11.884 1.00 0.00 C ATOM 75 CE LYS A 6 -3.079 -3.518 -11.484 1.00 0.00 C ATOM 76 NZ LYS A 6 -3.553 -4.336 -12.631 1.00 0.00 N ATOM 0 H LYS A 6 -2.401 -0.539 -7.202 1.00 0.00 H new ATOM 0 HA LYS A 6 0.039 -0.874 -8.768 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.738 -1.075 -9.866 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.590 -0.100 -10.762 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.075 -1.997 -10.996 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.081 -2.982 -9.952 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.322 -1.725 -12.389 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.287 -3.124 -12.599 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.760 -4.175 -10.675 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.903 -2.917 -11.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.338 -4.945 -12.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.881 -3.709 -13.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.773 -4.928 -12.981 1.00 0.00 H new ATOM 90 N GLY A 7 -2.088 1.596 -9.103 1.00 0.00 N ATOM 91 CA GLY A 7 -2.241 3.037 -9.039 1.00 0.00 C ATOM 92 C GLY A 7 -2.821 3.491 -7.716 1.00 0.00 C ATOM 93 O GLY A 7 -3.582 4.453 -7.662 1.00 0.00 O ATOM 0 H GLY A 7 -2.855 1.109 -9.567 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.271 3.511 -9.191 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.888 3.369 -9.851 1.00 0.00 H new ATOM 97 N ARG A 8 -2.464 2.787 -6.652 1.00 0.00 N ATOM 98 CA ARG A 8 -2.910 3.141 -5.314 1.00 0.00 C ATOM 99 C ARG A 8 -1.714 3.237 -4.373 1.00 0.00 C ATOM 100 O ARG A 8 -1.873 3.311 -3.161 1.00 0.00 O ATOM 101 CB ARG A 8 -3.933 2.127 -4.791 1.00 0.00 C ATOM 102 CG ARG A 8 -3.379 0.723 -4.607 1.00 0.00 C ATOM 103 CD ARG A 8 -4.473 -0.337 -4.660 1.00 0.00 C ATOM 104 NE ARG A 8 -5.813 0.244 -4.642 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.701 0.103 -5.627 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.443 -0.700 -6.653 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.861 0.740 -5.567 1.00 0.00 N ATOM 0 H ARG A 8 -1.864 1.963 -6.691 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.399 4.114 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.323 2.480 -3.836 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.774 2.086 -5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.641 0.521 -5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.861 0.661 -3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.352 -0.936 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.362 -1.013 -3.812 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.086 0.791 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.562 -1.213 -6.690 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.126 -0.804 -7.404 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.074 1.337 -4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.541 0.633 -6.320 1.00 0.00 H new ATOM 121 N CYS A 9 -0.517 3.208 -4.951 1.00 0.00 N ATOM 122 CA CYS A 9 0.713 3.433 -4.198 1.00 0.00 C ATOM 123 C CYS A 9 1.369 4.713 -4.693 1.00 0.00 C ATOM 124 O CYS A 9 2.297 5.239 -4.084 1.00 0.00 O ATOM 125 CB CYS A 9 1.677 2.246 -4.362 1.00 0.00 C ATOM 126 SG CYS A 9 2.870 2.044 -2.996 1.00 0.00 S ATOM 0 H CYS A 9 -0.372 3.030 -5.945 1.00 0.00 H new ATOM 0 HA CYS A 9 0.472 3.527 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.093 1.330 -4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.229 2.369 -5.294 1.00 0.00 H new ATOM 131 N THR A 10 0.856 5.209 -5.809 1.00 0.00 N ATOM 132 CA THR A 10 1.390 6.393 -6.453 1.00 0.00 C ATOM 133 C THR A 10 0.489 7.602 -6.219 1.00 0.00 C ATOM 134 O THR A 10 0.826 8.723 -6.601 1.00 0.00 O ATOM 135 CB THR A 10 1.513 6.147 -7.965 1.00 0.00 C ATOM 136 OG1 THR A 10 0.729 4.995 -8.318 1.00 0.00 O ATOM 137 CG2 THR A 10 2.963 5.920 -8.363 1.00 0.00 C ATOM 0 H THR A 10 0.057 4.799 -6.292 1.00 0.00 H new ATOM 0 HA THR A 10 2.370 6.599 -6.022 1.00 0.00 H new ATOM 0 HB THR A 10 1.148 7.027 -8.495 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.801 4.833 -9.282 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.023 5.748 -9.438 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.554 6.798 -8.102 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.354 5.050 -7.834 1.00 0.00 H new ATOM 145 N GLU A 11 -0.661 7.367 -5.599 1.00 0.00 N ATOM 146 CA GLU A 11 -1.627 8.432 -5.367 1.00 0.00 C ATOM 147 C GLU A 11 -1.620 8.867 -3.905 1.00 0.00 C ATOM 148 O GLU A 11 -2.142 9.927 -3.558 1.00 0.00 O ATOM 149 CB GLU A 11 -3.033 7.981 -5.782 1.00 0.00 C ATOM 150 CG GLU A 11 -3.518 6.722 -5.078 1.00 0.00 C ATOM 151 CD GLU A 11 -4.955 6.380 -5.420 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.547 7.071 -6.279 1.00 0.00 O ATOM 153 OE2 GLU A 11 -5.505 5.420 -4.842 1.00 0.00 O ATOM 0 H GLU A 11 -0.946 6.452 -5.249 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.339 9.288 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.736 8.790 -5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.044 7.809 -6.858 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.874 5.886 -5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.427 6.855 -4.000 1.00 0.00 H new ATOM 160 N GLY A 12 -1.008 8.054 -3.061 1.00 0.00 N ATOM 161 CA GLY A 12 -1.009 8.323 -1.640 1.00 0.00 C ATOM 162 C GLY A 12 -2.147 7.620 -0.933 1.00 0.00 C ATOM 163 O GLY A 12 -3.198 7.380 -1.530 1.00 0.00 O ATOM 0 H GLY A 12 -0.508 7.208 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.061 8.002 -1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.087 9.397 -1.474 1.00 0.00 H new ATOM 167 N PHE A 13 -1.924 7.274 0.327 1.00 0.00 N ATOM 168 CA PHE A 13 -2.922 6.586 1.133 1.00 0.00 C ATOM 169 C PHE A 13 -4.225 7.369 1.212 1.00 0.00 C ATOM 170 O PHE A 13 -4.302 8.416 1.863 1.00 0.00 O ATOM 171 CB PHE A 13 -2.393 6.348 2.551 1.00 0.00 C ATOM 172 CG PHE A 13 -3.056 5.202 3.262 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.401 5.256 3.597 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.332 4.071 3.601 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.011 4.205 4.253 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.932 3.018 4.258 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.275 3.084 4.584 1.00 0.00 C ATOM 0 H PHE A 13 -1.050 7.461 0.818 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.123 5.631 0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.320 6.161 2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.532 7.256 3.138 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.979 6.132 3.341 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.284 4.013 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.059 4.259 4.506 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.355 2.143 4.518 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.748 2.259 5.097 1.00 0.00 H new ATOM 187 N ASN A 14 -5.245 6.853 0.548 1.00 0.00 N ATOM 188 CA ASN A 14 -6.587 7.376 0.685 1.00 0.00 C ATOM 189 C ASN A 14 -7.362 6.492 1.631 1.00 0.00 C ATOM 190 O ASN A 14 -7.650 5.339 1.312 1.00 0.00 O ATOM 191 CB ASN A 14 -7.300 7.398 -0.658 1.00 0.00 C ATOM 192 CG ASN A 14 -8.511 8.302 -0.656 1.00 0.00 C ATOM 193 OD1 ASN A 14 -8.459 9.443 -0.204 1.00 0.00 O ATOM 194 ND2 ASN A 14 -9.612 7.786 -1.160 1.00 0.00 N ATOM 0 H ASN A 14 -5.164 6.066 -0.096 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.527 8.395 1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.605 7.729 -1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.607 6.385 -0.919 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.469 8.339 -1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.608 6.833 -1.524 1.00 0.00 H new ATOM 201 N VAL A 15 -7.722 7.026 2.782 1.00 0.00 N ATOM 202 CA VAL A 15 -8.423 6.239 3.790 1.00 0.00 C ATOM 203 C VAL A 15 -9.905 6.107 3.432 1.00 0.00 C ATOM 204 O VAL A 15 -10.788 6.177 4.287 1.00 0.00 O ATOM 205 CB VAL A 15 -8.257 6.829 5.209 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.314 5.725 6.256 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.947 7.598 5.328 1.00 0.00 C ATOM 0 H VAL A 15 -7.544 7.995 3.046 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.971 5.247 3.798 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.080 7.522 5.384 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.195 6.159 7.249 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.276 5.215 6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.512 5.010 6.074 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.853 8.003 6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.112 6.927 5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.938 8.415 4.606 1.00 0.00 H new ATOM 217 N ASP A 16 -10.150 5.934 2.141 1.00 0.00 N ATOM 218 CA ASP A 16 -11.470 5.642 1.615 1.00 0.00 C ATOM 219 C ASP A 16 -11.326 4.836 0.332 1.00 0.00 C ATOM 220 O ASP A 16 -12.145 4.931 -0.582 1.00 0.00 O ATOM 221 CB ASP A 16 -12.270 6.923 1.359 1.00 0.00 C ATOM 222 CG ASP A 16 -13.769 6.670 1.355 1.00 0.00 C ATOM 223 OD1 ASP A 16 -14.198 5.574 1.774 1.00 0.00 O ATOM 224 OD2 ASP A 16 -14.530 7.567 0.934 1.00 0.00 O ATOM 0 H ASP A 16 -9.427 5.994 1.424 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.021 5.062 2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.029 7.660 2.126 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.972 7.350 0.402 1.00 0.00 H new ATOM 229 N LYS A 17 -10.243 4.073 0.265 1.00 0.00 N ATOM 230 CA LYS A 17 -9.999 3.169 -0.844 1.00 0.00 C ATOM 231 C LYS A 17 -10.140 1.735 -0.368 1.00 0.00 C ATOM 232 O LYS A 17 -9.974 1.457 0.819 1.00 0.00 O ATOM 233 CB LYS A 17 -8.594 3.384 -1.413 1.00 0.00 C ATOM 234 CG LYS A 17 -8.539 4.343 -2.585 1.00 0.00 C ATOM 235 CD LYS A 17 -8.674 3.607 -3.904 1.00 0.00 C ATOM 236 CE LYS A 17 -9.129 4.537 -5.013 1.00 0.00 C ATOM 237 NZ LYS A 17 -8.110 5.570 -5.331 1.00 0.00 N ATOM 0 H LYS A 17 -9.513 4.065 0.977 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.728 3.371 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.947 3.759 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.190 2.421 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.337 5.079 -2.493 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.597 4.891 -2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.717 3.159 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.388 2.791 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.345 3.954 -5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.058 5.024 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.995 5.639 -6.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.418 6.489 -4.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.202 5.306 -4.899 1.00 0.00 H new ATOM 251 N LYS A 18 -10.454 0.837 -1.288 1.00 0.00 N ATOM 252 CA LYS A 18 -10.596 -0.582 -0.969 1.00 0.00 C ATOM 253 C LYS A 18 -9.267 -1.175 -0.503 1.00 0.00 C ATOM 254 O LYS A 18 -9.084 -1.445 0.683 1.00 0.00 O ATOM 255 CB LYS A 18 -11.125 -1.353 -2.182 1.00 0.00 C ATOM 256 CG LYS A 18 -11.857 -0.483 -3.195 1.00 0.00 C ATOM 257 CD LYS A 18 -10.937 -0.021 -4.318 1.00 0.00 C ATOM 258 CE LYS A 18 -11.650 -0.001 -5.660 1.00 0.00 C ATOM 259 NZ LYS A 18 -12.205 -1.333 -6.012 1.00 0.00 N ATOM 0 H LYS A 18 -10.617 1.064 -2.269 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.314 -0.674 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.290 -1.847 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.799 -2.137 -1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.692 -1.042 -3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.278 0.386 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.560 0.976 -4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.073 -0.683 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.456 0.732 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.955 0.319 -6.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.169 -1.462 -7.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.643 -2.076 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.192 -1.394 -5.689 1.00 0.00 H new ATOM 273 N CYS A 19 -8.348 -1.385 -1.435 1.00 0.00 N ATOM 274 CA CYS A 19 -7.011 -1.843 -1.089 1.00 0.00 C ATOM 275 C CYS A 19 -6.039 -0.674 -1.146 1.00 0.00 C ATOM 276 O CYS A 19 -6.281 0.309 -1.859 1.00 0.00 O ATOM 277 CB CYS A 19 -6.554 -2.972 -2.018 1.00 0.00 C ATOM 278 SG CYS A 19 -5.504 -4.220 -1.210 1.00 0.00 S ATOM 0 H CYS A 19 -8.503 -1.246 -2.433 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.032 -2.241 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.433 -3.466 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.007 -2.540 -2.856 1.00 0.00 H new ATOM 283 N GLN A 20 -4.945 -0.772 -0.398 1.00 0.00 N ATOM 284 CA GLN A 20 -4.035 0.348 -0.239 1.00 0.00 C ATOM 285 C GLN A 20 -2.575 -0.070 -0.291 1.00 0.00 C ATOM 286 O GLN A 20 -2.207 -1.163 0.143 1.00 0.00 O ATOM 287 CB GLN A 20 -4.302 1.043 1.090 1.00 0.00 C ATOM 288 CG GLN A 20 -4.174 2.547 1.011 1.00 0.00 C ATOM 289 CD GLN A 20 -5.443 3.205 0.525 1.00 0.00 C ATOM 290 OE1 GLN A 20 -5.407 4.145 -0.263 1.00 0.00 O ATOM 291 NE2 GLN A 20 -6.577 2.708 0.992 1.00 0.00 N ATOM 0 H GLN A 20 -4.670 -1.616 0.105 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.217 1.024 -1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.305 0.788 1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.605 0.664 1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.917 2.940 1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.354 2.805 0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.560 1.925 1.646 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.468 3.108 0.698 1.00 0.00 H new ATOM 300 N CYS A 21 -1.752 0.819 -0.829 1.00 0.00 N ATOM 301 CA CYS A 21 -0.310 0.692 -0.726 1.00 0.00 C ATOM 302 C CYS A 21 0.291 2.073 -0.495 1.00 0.00 C ATOM 303 O CYS A 21 0.154 2.960 -1.326 1.00 0.00 O ATOM 304 CB CYS A 21 0.258 0.097 -2.017 1.00 0.00 C ATOM 305 SG CYS A 21 0.032 -1.704 -2.196 1.00 0.00 S ATOM 0 H CYS A 21 -2.064 1.642 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.061 0.032 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.211 0.594 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.324 0.322 -2.065 1.00 0.00 H new ATOM 310 N ASP A 22 0.941 2.256 0.639 1.00 0.00 N ATOM 311 CA ASP A 22 1.589 3.525 0.954 1.00 0.00 C ATOM 312 C ASP A 22 2.727 3.292 1.937 1.00 0.00 C ATOM 313 O ASP A 22 2.954 2.161 2.362 1.00 0.00 O ATOM 314 CB ASP A 22 0.568 4.509 1.539 1.00 0.00 C ATOM 315 CG ASP A 22 1.048 5.950 1.521 1.00 0.00 C ATOM 316 OD1 ASP A 22 0.835 6.643 0.509 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.631 6.393 2.530 1.00 0.00 O ATOM 0 H ASP A 22 1.037 1.543 1.362 1.00 0.00 H new ATOM 0 HA ASP A 22 1.997 3.955 0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.362 4.436 0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.342 4.221 2.566 1.00 0.00 H new ATOM 322 N GLU A 23 3.425 4.351 2.314 1.00 0.00 N ATOM 323 CA GLU A 23 4.307 4.300 3.468 1.00 0.00 C ATOM 324 C GLU A 23 3.441 4.185 4.719 1.00 0.00 C ATOM 325 O GLU A 23 3.778 3.486 5.674 1.00 0.00 O ATOM 326 CB GLU A 23 5.196 5.550 3.527 1.00 0.00 C ATOM 327 CG GLU A 23 5.698 5.899 4.922 1.00 0.00 C ATOM 328 CD GLU A 23 6.933 5.116 5.315 1.00 0.00 C ATOM 329 OE1 GLU A 23 6.838 3.880 5.478 1.00 0.00 O ATOM 330 OE2 GLU A 23 8.005 5.732 5.482 1.00 0.00 O ATOM 0 H GLU A 23 3.398 5.253 1.839 1.00 0.00 H new ATOM 0 HA GLU A 23 4.970 3.438 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.054 5.402 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.636 6.398 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.920 6.965 4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.906 5.707 5.646 1.00 0.00 H new ATOM 337 N LEU A 24 2.285 4.846 4.671 1.00 0.00 N ATOM 338 CA LEU A 24 1.323 4.810 5.764 1.00 0.00 C ATOM 339 C LEU A 24 0.579 3.481 5.806 1.00 0.00 C ATOM 340 O LEU A 24 -0.308 3.284 6.639 1.00 0.00 O ATOM 341 CB LEU A 24 0.315 5.944 5.616 1.00 0.00 C ATOM 342 CG LEU A 24 0.898 7.351 5.743 1.00 0.00 C ATOM 343 CD1 LEU A 24 -0.058 8.383 5.162 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.216 7.667 7.196 1.00 0.00 C ATOM 0 H LEU A 24 1.993 5.417 3.878 1.00 0.00 H new ATOM 0 HA LEU A 24 1.878 4.928 6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.169 5.855 4.643 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.461 5.820 6.371 1.00 0.00 H new ATOM 0 HG LEU A 24 1.827 7.391 5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.376 9.378 5.262 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.230 8.167 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.006 8.344 5.699 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.630 8.673 7.267 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.304 7.607 7.789 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.942 6.948 7.574 1.00 0.00 H new ATOM 356 N CYS A 25 0.935 2.570 4.909 1.00 0.00 N ATOM 357 CA CYS A 25 0.320 1.254 4.881 1.00 0.00 C ATOM 358 C CYS A 25 0.640 0.508 6.169 1.00 0.00 C ATOM 359 O CYS A 25 -0.179 -0.260 6.667 1.00 0.00 O ATOM 360 CB CYS A 25 0.794 0.454 3.663 1.00 0.00 C ATOM 361 SG CYS A 25 1.830 -0.992 4.061 1.00 0.00 S ATOM 0 H CYS A 25 1.646 2.720 4.193 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.760 1.376 4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.079 0.116 3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.356 1.117 3.005 1.00 0.00 H new ATOM 366 N SER A 26 1.831 0.751 6.708 1.00 0.00 N ATOM 367 CA SER A 26 2.233 0.169 7.975 1.00 0.00 C ATOM 368 C SER A 26 1.522 0.865 9.132 1.00 0.00 C ATOM 369 O SER A 26 1.145 0.233 10.121 1.00 0.00 O ATOM 370 CB SER A 26 3.749 0.290 8.128 1.00 0.00 C ATOM 371 OG SER A 26 4.299 1.014 7.037 1.00 0.00 O ATOM 0 H SER A 26 2.536 1.352 6.280 1.00 0.00 H new ATOM 0 HA SER A 26 1.953 -0.884 7.992 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.988 0.794 9.065 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.197 -0.703 8.177 1.00 0.00 H new ATOM 0 HG SER A 26 5.270 1.086 7.148 1.00 0.00 H new ATOM 377 N TYR A 27 1.327 2.173 8.989 1.00 0.00 N ATOM 378 CA TYR A 27 0.638 2.968 9.997 1.00 0.00 C ATOM 379 C TYR A 27 -0.805 2.494 10.155 1.00 0.00 C ATOM 380 O TYR A 27 -1.287 2.301 11.268 1.00 0.00 O ATOM 381 CB TYR A 27 0.672 4.458 9.619 1.00 0.00 C ATOM 382 CG TYR A 27 -0.231 5.327 10.472 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.089 5.607 11.796 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.405 5.861 9.955 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.736 6.392 12.578 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.232 6.648 10.731 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.895 6.910 12.041 1.00 0.00 C ATOM 388 OH TYR A 27 -2.723 7.687 12.817 1.00 0.00 O ATOM 0 H TYR A 27 1.640 2.707 8.178 1.00 0.00 H new ATOM 0 HA TYR A 27 1.152 2.839 10.950 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.696 4.821 9.704 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.382 4.565 8.574 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.997 5.204 12.220 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.675 5.657 8.929 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.474 6.599 13.605 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.140 7.057 10.313 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.496 7.973 12.286 1.00 0.00 H new ATOM 398 N TYR A 28 -1.485 2.296 9.034 1.00 0.00 N ATOM 399 CA TYR A 28 -2.873 1.853 9.057 1.00 0.00 C ATOM 400 C TYR A 28 -2.970 0.328 9.057 1.00 0.00 C ATOM 401 O TYR A 28 -4.056 -0.227 9.233 1.00 0.00 O ATOM 402 CB TYR A 28 -3.630 2.426 7.859 1.00 0.00 C ATOM 403 CG TYR A 28 -4.079 3.861 8.045 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.118 4.182 8.912 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.464 4.894 7.349 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.531 5.492 9.078 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.870 6.207 7.509 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.904 6.501 8.373 1.00 0.00 C ATOM 409 OH TYR A 28 -5.312 7.807 8.533 1.00 0.00 O ATOM 0 H TYR A 28 -1.100 2.435 8.100 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.326 2.220 9.978 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.993 2.367 6.977 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.504 1.805 7.663 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.611 3.396 9.465 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.654 4.668 6.671 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.339 5.725 9.755 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.380 6.997 6.960 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.767 8.392 7.966 1.00 0.00 H new ATOM 419 N GLN A 29 -1.829 -0.334 8.855 1.00 0.00 N ATOM 420 CA GLN A 29 -1.750 -1.799 8.842 1.00 0.00 C ATOM 421 C GLN A 29 -2.761 -2.405 7.870 1.00 0.00 C ATOM 422 O GLN A 29 -3.476 -3.355 8.201 1.00 0.00 O ATOM 423 CB GLN A 29 -1.965 -2.358 10.250 1.00 0.00 C ATOM 424 CG GLN A 29 -0.707 -2.358 11.100 1.00 0.00 C ATOM 425 CD GLN A 29 -0.885 -1.613 12.408 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.707 -2.179 13.484 1.00 0.00 O ATOM 427 NE2 GLN A 29 -1.233 -0.338 12.327 1.00 0.00 N ATOM 0 H GLN A 29 -0.934 0.128 8.696 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.752 -2.075 8.501 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.733 -1.770 10.752 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.343 -3.378 10.174 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.415 -3.387 11.310 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.108 -1.904 10.536 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.371 0.096 11.414 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.363 0.210 13.177 1.00 0.00 H new ATOM 436 N SER A 30 -2.808 -1.854 6.664 1.00 0.00 N ATOM 437 CA SER A 30 -3.771 -2.287 5.661 1.00 0.00 C ATOM 438 C SER A 30 -3.186 -2.144 4.257 1.00 0.00 C ATOM 439 O SER A 30 -3.550 -1.233 3.511 1.00 0.00 O ATOM 440 CB SER A 30 -5.066 -1.469 5.778 1.00 0.00 C ATOM 441 OG SER A 30 -5.550 -1.444 7.115 1.00 0.00 O ATOM 0 H SER A 30 -2.188 -1.104 6.357 1.00 0.00 H new ATOM 0 HA SER A 30 -4.000 -3.338 5.836 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.885 -0.450 5.437 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.826 -1.894 5.123 1.00 0.00 H new ATOM 0 HG SER A 30 -4.957 -0.893 7.667 1.00 0.00 H new ATOM 447 N CYS A 31 -2.262 -3.027 3.909 1.00 0.00 N ATOM 448 CA CYS A 31 -1.681 -3.020 2.573 1.00 0.00 C ATOM 449 C CYS A 31 -1.934 -4.344 1.864 1.00 0.00 C ATOM 450 O CYS A 31 -2.076 -5.389 2.506 1.00 0.00 O ATOM 451 CB CYS A 31 -0.177 -2.749 2.634 1.00 0.00 C ATOM 452 SG CYS A 31 0.480 -2.484 4.313 1.00 0.00 S ATOM 0 H CYS A 31 -1.900 -3.753 4.527 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.161 -2.220 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.349 -3.590 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.045 -1.870 2.028 1.00 0.00 H new ATOM 457 N CYS A 32 -1.993 -4.300 0.540 1.00 0.00 N ATOM 458 CA CYS A 32 -2.173 -5.506 -0.254 1.00 0.00 C ATOM 459 C CYS A 32 -0.866 -6.287 -0.324 1.00 0.00 C ATOM 460 O CYS A 32 0.209 -5.727 -0.105 1.00 0.00 O ATOM 461 CB CYS A 32 -2.651 -5.150 -1.659 1.00 0.00 C ATOM 462 SG CYS A 32 -3.637 -3.624 -1.719 1.00 0.00 S ATOM 0 H CYS A 32 -1.919 -3.442 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.930 -6.129 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.786 -5.041 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.246 -5.974 -2.052 1.00 0.00 H new ATOM 467 N THR A 33 -0.959 -7.576 -0.627 1.00 0.00 N ATOM 468 CA THR A 33 0.214 -8.432 -0.750 1.00 0.00 C ATOM 469 C THR A 33 1.143 -7.953 -1.865 1.00 0.00 C ATOM 470 O THR A 33 2.353 -8.185 -1.827 1.00 0.00 O ATOM 471 CB THR A 33 -0.215 -9.879 -1.035 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.648 -9.953 -1.078 1.00 0.00 O ATOM 473 CG2 THR A 33 0.322 -10.820 0.032 1.00 0.00 C ATOM 0 H THR A 33 -1.844 -8.055 -0.793 1.00 0.00 H new ATOM 0 HA THR A 33 0.756 -8.385 0.195 1.00 0.00 H new ATOM 0 HB THR A 33 0.196 -10.184 -1.997 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.923 -10.876 -1.262 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.006 -11.839 -0.190 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.411 -10.772 0.045 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.066 -10.524 1.007 1.00 0.00 H new ATOM 481 N ASP A 34 0.567 -7.260 -2.841 1.00 0.00 N ATOM 482 CA ASP A 34 1.316 -6.781 -3.999 1.00 0.00 C ATOM 483 C ASP A 34 1.992 -5.445 -3.722 1.00 0.00 C ATOM 484 O ASP A 34 2.434 -4.764 -4.648 1.00 0.00 O ATOM 485 CB ASP A 34 0.383 -6.631 -5.199 1.00 0.00 C ATOM 486 CG ASP A 34 0.840 -7.441 -6.391 1.00 0.00 C ATOM 487 OD1 ASP A 34 1.611 -8.401 -6.203 1.00 0.00 O ATOM 488 OD2 ASP A 34 0.412 -7.138 -7.523 1.00 0.00 O ATOM 0 H ASP A 34 -0.423 -7.016 -2.854 1.00 0.00 H new ATOM 0 HA ASP A 34 2.090 -7.518 -4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.622 -6.943 -4.915 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.323 -5.579 -5.480 1.00 0.00 H new ATOM 493 N TYR A 35 2.087 -5.080 -2.448 1.00 0.00 N ATOM 494 CA TYR A 35 2.665 -3.804 -2.066 1.00 0.00 C ATOM 495 C TYR A 35 4.144 -3.771 -2.421 1.00 0.00 C ATOM 496 O TYR A 35 4.627 -2.846 -3.078 1.00 0.00 O ATOM 497 CB TYR A 35 2.491 -3.566 -0.565 1.00 0.00 C ATOM 498 CG TYR A 35 3.228 -2.347 -0.072 1.00 0.00 C ATOM 499 CD1 TYR A 35 3.050 -1.123 -0.690 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.106 -2.424 0.998 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.721 0.001 -0.259 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.785 -1.308 1.440 1.00 0.00 C ATOM 503 CZ TYR A 35 4.590 -0.096 0.806 1.00 0.00 C ATOM 504 OH TYR A 35 5.260 1.021 1.243 1.00 0.00 O ATOM 0 H TYR A 35 1.770 -5.652 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 35 2.147 -3.015 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.430 -3.457 -0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.844 -4.442 -0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.372 -1.046 -1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.261 -3.372 1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.567 0.950 -0.752 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.465 -1.381 2.276 1.00 0.00 H new ATOM 0 HH TYR A 35 4.640 1.606 1.726 1.00 0.00 H new ATOM 514 N THR A 36 4.846 -4.800 -1.996 1.00 0.00 N ATOM 515 CA THR A 36 6.276 -4.887 -2.190 1.00 0.00 C ATOM 516 C THR A 36 6.613 -5.182 -3.643 1.00 0.00 C ATOM 517 O THR A 36 7.659 -4.776 -4.141 1.00 0.00 O ATOM 518 CB THR A 36 6.851 -5.978 -1.287 1.00 0.00 C ATOM 519 OG1 THR A 36 5.828 -6.943 -1.009 1.00 0.00 O ATOM 520 CG2 THR A 36 7.349 -5.372 0.011 1.00 0.00 C ATOM 0 H THR A 36 4.441 -5.598 -1.507 1.00 0.00 H new ATOM 0 HA THR A 36 6.720 -3.926 -1.929 1.00 0.00 H new ATOM 0 HB THR A 36 7.688 -6.462 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.191 -7.647 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.757 -6.158 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.127 -4.640 -0.204 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.522 -4.882 0.525 1.00 0.00 H new ATOM 528 N ALA A 37 5.713 -5.879 -4.315 1.00 0.00 N ATOM 529 CA ALA A 37 5.901 -6.222 -5.713 1.00 0.00 C ATOM 530 C ALA A 37 5.844 -4.980 -6.599 1.00 0.00 C ATOM 531 O ALA A 37 6.736 -4.746 -7.416 1.00 0.00 O ATOM 532 CB ALA A 37 4.849 -7.231 -6.145 1.00 0.00 C ATOM 0 H ALA A 37 4.840 -6.220 -3.912 1.00 0.00 H new ATOM 0 HA ALA A 37 6.890 -6.667 -5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.997 -7.483 -7.195 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.939 -8.132 -5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.856 -6.801 -6.011 1.00 0.00 H new ATOM 538 N GLU A 38 4.806 -4.175 -6.415 1.00 0.00 N ATOM 539 CA GLU A 38 4.583 -3.022 -7.275 1.00 0.00 C ATOM 540 C GLU A 38 5.381 -1.801 -6.820 1.00 0.00 C ATOM 541 O GLU A 38 6.098 -1.196 -7.614 1.00 0.00 O ATOM 542 CB GLU A 38 3.095 -2.691 -7.334 1.00 0.00 C ATOM 543 CG GLU A 38 2.342 -3.512 -8.370 1.00 0.00 C ATOM 544 CD GLU A 38 2.747 -3.183 -9.793 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.430 -2.161 -10.004 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.384 -3.952 -10.710 1.00 0.00 O ATOM 0 H GLU A 38 4.108 -4.299 -5.681 1.00 0.00 H new ATOM 0 HA GLU A 38 4.935 -3.285 -8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.652 -2.861 -6.353 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.973 -1.632 -7.560 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.517 -4.572 -8.184 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.272 -3.341 -8.254 1.00 0.00 H new ATOM 553 N CYS A 39 5.274 -1.440 -5.543 1.00 0.00 N ATOM 554 CA CYS A 39 5.926 -0.227 -5.053 1.00 0.00 C ATOM 555 C CYS A 39 7.410 -0.476 -4.789 1.00 0.00 C ATOM 556 O CYS A 39 8.254 0.347 -5.142 1.00 0.00 O ATOM 557 CB CYS A 39 5.235 0.294 -3.790 1.00 0.00 C ATOM 558 SG CYS A 39 4.674 2.026 -3.925 1.00 0.00 S ATOM 0 H CYS A 39 4.751 -1.960 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 39 5.840 0.535 -5.827 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.377 -0.341 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.922 0.208 -2.948 1.00 0.00 H new ATOM 563 N LYS A 40 7.714 -1.624 -4.185 1.00 0.00 N ATOM 564 CA LYS A 40 9.098 -2.028 -3.906 1.00 0.00 C ATOM 565 C LYS A 40 9.885 -0.956 -3.139 1.00 0.00 C ATOM 566 O LYS A 40 10.945 -0.529 -3.594 1.00 0.00 O ATOM 567 CB LYS A 40 9.820 -2.350 -5.217 1.00 0.00 C ATOM 568 CG LYS A 40 10.453 -3.728 -5.243 1.00 0.00 C ATOM 569 CD LYS A 40 10.358 -4.347 -6.625 1.00 0.00 C ATOM 570 CE LYS A 40 9.864 -5.782 -6.561 1.00 0.00 C ATOM 571 NZ LYS A 40 10.740 -6.701 -7.335 1.00 0.00 N ATOM 0 H LYS A 40 7.015 -2.299 -3.875 1.00 0.00 H new ATOM 0 HA LYS A 40 9.050 -2.913 -3.272 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.111 -2.270 -6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.594 -1.601 -5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.499 -3.657 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.957 -4.373 -4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.682 -3.756 -7.244 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.336 -4.319 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.824 -6.107 -5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.847 -5.834 -6.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.371 -7.671 -7.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.758 -6.406 -8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.705 -6.670 -6.947 1.00 0.00 H new ATOM 585 N PRO A 41 9.399 -0.516 -1.962 1.00 0.00 N ATOM 586 CA PRO A 41 10.066 0.529 -1.184 1.00 0.00 C ATOM 587 C PRO A 41 11.160 -0.023 -0.269 1.00 0.00 C ATOM 588 O PRO A 41 12.001 0.721 0.231 1.00 0.00 O ATOM 589 CB PRO A 41 8.919 1.108 -0.363 1.00 0.00 C ATOM 590 CG PRO A 41 8.028 -0.057 -0.103 1.00 0.00 C ATOM 591 CD PRO A 41 8.163 -0.976 -1.294 1.00 0.00 C ATOM 0 HA PRO A 41 10.580 1.254 -1.815 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.278 1.549 0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.397 1.894 -0.908 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.316 -0.568 0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.994 0.266 0.023 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.240 -2.019 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.300 -0.901 -1.956 1.00 0.00 H new