USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 15 GLN : amide:sc= 0.141 K(o=2.4,f=-4.3!) USER MOD Set 1.2: A 18 ASN : amide:sc= 1.75 K(o=2.4,f=-2.5) USER MOD Set 1.3: A 21 ASN : amide:sc= 0.531 K(o=2.4,f=0.13) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 46:sc= 0.308 USER MOD Single : B 1 PHE N :NH3+ -170:sc= -0.0125 (180deg=-0.117) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : B 5 HIS : no HD1:sc= 0.251 K(o=0.25,f=-1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 K(o=0,f=-0.9) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 3.955 4.688 3.507 1.00 0.00 N ATOM 78 CA CYS A 6 4.110 5.136 2.123 1.00 0.00 C ATOM 79 C CYS A 6 3.319 6.420 1.785 1.00 0.00 C ATOM 80 O CYS A 6 3.424 6.927 0.667 1.00 0.00 O ATOM 81 CB CYS A 6 3.756 3.979 1.178 1.00 0.00 C ATOM 82 SG CYS A 6 4.581 2.402 1.553 1.00 0.00 S ATOM 0 HA CYS A 6 5.154 5.418 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.678 3.823 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.009 4.271 0.159 1.00 0.00 H new ATOM 87 N CYS A 7 2.539 6.960 2.732 1.00 0.00 N ATOM 88 CA CYS A 7 1.811 8.224 2.593 1.00 0.00 C ATOM 89 C CYS A 7 2.703 9.461 2.826 1.00 0.00 C ATOM 90 O CYS A 7 2.422 10.534 2.287 1.00 0.00 O ATOM 91 CB CYS A 7 0.635 8.204 3.582 1.00 0.00 C ATOM 92 SG CYS A 7 -0.666 9.428 3.273 1.00 0.00 S ATOM 0 H CYS A 7 2.395 6.516 3.639 1.00 0.00 H new ATOM 0 HA CYS A 7 1.454 8.309 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.186 7.211 3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.026 8.361 4.587 1.00 0.00 H new ATOM 97 N THR A 8 3.782 9.319 3.608 1.00 0.00 N ATOM 98 CA THR A 8 4.703 10.409 3.996 1.00 0.00 C ATOM 99 C THR A 8 6.148 10.149 3.562 1.00 0.00 C ATOM 100 O THR A 8 6.811 11.066 3.068 1.00 0.00 O ATOM 101 CB THR A 8 4.652 10.666 5.511 1.00 0.00 C ATOM 102 OG1 THR A 8 4.866 9.465 6.226 1.00 0.00 O ATOM 103 CG2 THR A 8 3.297 11.228 5.948 1.00 0.00 C ATOM 0 H THR A 8 4.051 8.418 4.003 1.00 0.00 H new ATOM 0 HA THR A 8 4.357 11.298 3.468 1.00 0.00 H new ATOM 0 HB THR A 8 5.435 11.392 5.728 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.832 9.647 7.188 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.303 11.395 7.025 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.112 12.172 5.435 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.510 10.518 5.695 1.00 0.00 H new ATOM 111 N SER A 9 6.618 8.902 3.649 1.00 0.00 N ATOM 112 CA SER A 9 7.854 8.429 3.005 1.00 0.00 C ATOM 113 C SER A 9 7.546 7.793 1.646 1.00 0.00 C ATOM 114 O SER A 9 6.445 7.291 1.427 1.00 0.00 O ATOM 115 CB SER A 9 8.588 7.418 3.895 1.00 0.00 C ATOM 116 OG SER A 9 8.965 8.011 5.130 1.00 0.00 O ATOM 0 H SER A 9 6.141 8.174 4.181 1.00 0.00 H new ATOM 0 HA SER A 9 8.500 9.294 2.855 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.946 6.557 4.081 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.474 7.049 3.379 1.00 0.00 H new ATOM 0 HG SER A 9 9.430 7.348 5.683 1.00 0.00 H new ATOM 122 N ILE A 10 8.513 7.781 0.728 1.00 0.00 N ATOM 123 CA ILE A 10 8.365 7.142 -0.591 1.00 0.00 C ATOM 124 C ILE A 10 8.947 5.727 -0.521 1.00 0.00 C ATOM 125 O ILE A 10 10.158 5.542 -0.374 1.00 0.00 O ATOM 126 CB ILE A 10 8.965 8.024 -1.710 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.231 9.385 -1.723 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.825 7.329 -3.075 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.733 10.394 -2.756 1.00 0.00 C ATOM 0 H ILE A 10 9.425 8.214 0.873 1.00 0.00 H new ATOM 0 HA ILE A 10 7.312 7.044 -0.854 1.00 0.00 H new ATOM 0 HB ILE A 10 10.026 8.182 -1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.171 9.205 -1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.315 9.833 -0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.252 7.963 -3.852 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.353 6.376 -3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.770 7.155 -3.288 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.151 11.313 -2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.784 10.614 -2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.622 9.976 -3.757 1.00 0.00 H new ATOM 141 N CYS A 11 8.072 4.723 -0.587 1.00 0.00 N ATOM 142 CA CYS A 11 8.431 3.317 -0.402 1.00 0.00 C ATOM 143 C CYS A 11 9.118 2.726 -1.645 1.00 0.00 C ATOM 144 O CYS A 11 8.491 2.552 -2.691 1.00 0.00 O ATOM 145 CB CYS A 11 7.171 2.526 -0.031 1.00 0.00 C ATOM 146 SG CYS A 11 6.559 2.870 1.638 1.00 0.00 S ATOM 0 H CYS A 11 7.079 4.866 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 11 9.157 3.246 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.385 2.754 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.383 1.460 -0.118 1.00 0.00 H new ATOM 151 N SER A 12 10.395 2.358 -1.498 1.00 0.00 N ATOM 152 CA SER A 12 11.115 1.509 -2.460 1.00 0.00 C ATOM 153 C SER A 12 10.536 0.084 -2.480 1.00 0.00 C ATOM 154 O SER A 12 9.870 -0.339 -1.533 1.00 0.00 O ATOM 155 CB SER A 12 12.611 1.499 -2.124 1.00 0.00 C ATOM 156 OG SER A 12 13.339 0.789 -3.113 1.00 0.00 O ATOM 0 H SER A 12 10.965 2.642 -0.702 1.00 0.00 H new ATOM 0 HA SER A 12 10.987 1.923 -3.460 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.981 2.522 -2.056 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.767 1.038 -1.149 1.00 0.00 H new ATOM 0 HG SER A 12 14.292 0.794 -2.884 1.00 0.00 H new ATOM 162 N LEU A 13 10.816 -0.685 -3.535 1.00 0.00 N ATOM 163 CA LEU A 13 10.338 -2.064 -3.711 1.00 0.00 C ATOM 164 C LEU A 13 10.762 -2.958 -2.524 1.00 0.00 C ATOM 165 O LEU A 13 9.950 -3.702 -1.974 1.00 0.00 O ATOM 166 CB LEU A 13 10.875 -2.577 -5.068 1.00 0.00 C ATOM 167 CG LEU A 13 10.008 -3.595 -5.833 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.699 -4.858 -5.032 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.691 -2.976 -6.308 1.00 0.00 C ATOM 0 H LEU A 13 11.395 -0.361 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 13 9.249 -2.096 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.033 -1.715 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.852 -3.029 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 13 10.613 -3.883 -6.693 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.085 -5.529 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.631 -5.358 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.160 -4.590 -4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.109 -3.726 -6.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.124 -2.622 -5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.902 -2.138 -6.973 1.00 0.00 H new ATOM 181 N TYR A 14 11.999 -2.787 -2.045 1.00 0.00 N ATOM 182 CA TYR A 14 12.523 -3.435 -0.835 1.00 0.00 C ATOM 183 C TYR A 14 11.705 -3.106 0.431 1.00 0.00 C ATOM 184 O TYR A 14 11.487 -3.973 1.277 1.00 0.00 O ATOM 185 CB TYR A 14 13.987 -3.002 -0.662 1.00 0.00 C ATOM 186 CG TYR A 14 14.602 -3.380 0.673 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.025 -4.702 0.911 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.709 -2.412 1.692 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.553 -5.059 2.167 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.238 -2.764 2.947 1.00 0.00 C ATOM 191 CZ TYR A 14 15.659 -4.090 3.189 1.00 0.00 C ATOM 192 OH TYR A 14 16.139 -4.425 4.418 1.00 0.00 O ATOM 0 H TYR A 14 12.681 -2.179 -2.498 1.00 0.00 H new ATOM 0 HA TYR A 14 12.447 -4.515 -0.961 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.581 -3.447 -1.460 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.049 -1.921 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.944 -5.443 0.129 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.384 -1.398 1.509 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.877 -6.073 2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.322 -2.020 3.725 1.00 0.00 H new ATOM 0 HH TYR A 14 16.142 -3.633 4.995 1.00 0.00 H new ATOM 202 N GLN A 15 11.201 -1.873 0.560 1.00 0.00 N ATOM 203 CA GLN A 15 10.369 -1.478 1.701 1.00 0.00 C ATOM 204 C GLN A 15 8.956 -2.045 1.603 1.00 0.00 C ATOM 205 O GLN A 15 8.376 -2.403 2.625 1.00 0.00 O ATOM 206 CB GLN A 15 10.293 0.047 1.850 1.00 0.00 C ATOM 207 CG GLN A 15 11.666 0.724 1.984 1.00 0.00 C ATOM 208 CD GLN A 15 12.466 0.346 3.239 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.087 -0.476 4.066 1.00 0.00 O ATOM 210 NE2 GLN A 15 13.629 0.933 3.427 1.00 0.00 N ATOM 0 H GLN A 15 11.357 -1.127 -0.118 1.00 0.00 H new ATOM 0 HA GLN A 15 10.853 -1.896 2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.776 0.462 0.985 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.692 0.288 2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.262 0.476 1.106 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.522 1.804 1.977 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.968 1.621 2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.191 0.700 4.245 1.00 0.00 H new ATOM 219 N LEU A 16 8.420 -2.192 0.387 1.00 0.00 N ATOM 220 CA LEU A 16 7.159 -2.915 0.183 1.00 0.00 C ATOM 221 C LEU A 16 7.294 -4.406 0.546 1.00 0.00 C ATOM 222 O LEU A 16 6.398 -4.966 1.175 1.00 0.00 O ATOM 223 CB LEU A 16 6.619 -2.734 -1.244 1.00 0.00 C ATOM 224 CG LEU A 16 6.269 -1.297 -1.644 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.632 -1.264 -3.033 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.318 -0.588 -0.676 1.00 0.00 C ATOM 0 H LEU A 16 8.837 -1.822 -0.467 1.00 0.00 H new ATOM 0 HA LEU A 16 6.429 -2.476 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.361 -3.116 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.727 -3.350 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 16 7.220 -0.765 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.391 -0.235 -3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.330 -1.673 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.720 -1.861 -3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.122 0.423 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.380 -1.140 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.774 -0.542 0.313 1.00 0.00 H new ATOM 238 N GLU A 17 8.435 -5.042 0.257 1.00 0.00 N ATOM 239 CA GLU A 17 8.727 -6.398 0.751 1.00 0.00 C ATOM 240 C GLU A 17 8.818 -6.460 2.289 1.00 0.00 C ATOM 241 O GLU A 17 8.436 -7.469 2.881 1.00 0.00 O ATOM 242 CB GLU A 17 10.016 -6.957 0.125 1.00 0.00 C ATOM 243 CG GLU A 17 9.882 -7.251 -1.373 1.00 0.00 C ATOM 244 CD GLU A 17 11.167 -7.904 -1.919 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.129 -7.176 -2.266 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 11.227 -9.156 -2.004 1.00 0.00 O ATOM 0 H GLU A 17 9.175 -4.640 -0.318 1.00 0.00 H new ATOM 0 HA GLU A 17 7.886 -7.020 0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.825 -6.243 0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.297 -7.873 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.032 -7.911 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.681 -6.326 -1.913 1.00 0.00 H new ATOM 253 N ASN A 18 9.240 -5.385 2.969 1.00 0.00 N ATOM 254 CA ASN A 18 9.342 -5.334 4.436 1.00 0.00 C ATOM 255 C ASN A 18 7.988 -5.331 5.183 1.00 0.00 C ATOM 256 O ASN A 18 7.971 -5.532 6.399 1.00 0.00 O ATOM 257 CB ASN A 18 10.263 -4.173 4.865 1.00 0.00 C ATOM 258 CG ASN A 18 11.739 -4.443 4.602 1.00 0.00 C ATOM 259 OD1 ASN A 18 12.206 -5.576 4.572 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.536 -3.409 4.464 1.00 0.00 N ATOM 0 H ASN A 18 9.523 -4.518 2.513 1.00 0.00 H new ATOM 0 HA ASN A 18 9.797 -6.275 4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.966 -3.268 4.334 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.120 -3.980 5.928 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.538 -3.551 4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.154 -2.464 4.488 1.00 0.00 H new ATOM 267 N TYR A 19 6.853 -5.202 4.484 1.00 0.00 N ATOM 268 CA TYR A 19 5.518 -5.499 5.037 1.00 0.00 C ATOM 269 C TYR A 19 5.256 -7.015 5.175 1.00 0.00 C ATOM 270 O TYR A 19 4.374 -7.425 5.934 1.00 0.00 O ATOM 271 CB TYR A 19 4.441 -4.857 4.150 1.00 0.00 C ATOM 272 CG TYR A 19 4.355 -3.346 4.247 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.275 -2.541 3.553 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.359 -2.742 5.038 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.231 -1.140 3.668 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.312 -1.342 5.166 1.00 0.00 C ATOM 277 CZ TYR A 19 4.249 -0.537 4.485 1.00 0.00 C ATOM 278 OH TYR A 19 4.218 0.812 4.639 1.00 0.00 O ATOM 0 H TYR A 19 6.831 -4.887 3.514 1.00 0.00 H new ATOM 0 HA TYR A 19 5.478 -5.078 6.041 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.634 -5.130 3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.472 -5.280 4.416 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.023 -3.003 2.925 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.630 -3.355 5.547 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.944 -0.529 3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.557 -0.883 5.787 1.00 0.00 H new ATOM 0 HH TYR A 19 4.322 1.243 3.765 1.00 0.00 H new ATOM 288 N CYS A 20 6.020 -7.844 4.453 1.00 0.00 N ATOM 289 CA CYS A 20 5.839 -9.297 4.323 1.00 0.00 C ATOM 290 C CYS A 20 7.054 -10.105 4.840 1.00 0.00 C ATOM 291 O CYS A 20 6.925 -11.282 5.186 1.00 0.00 O ATOM 292 CB CYS A 20 5.577 -9.582 2.836 1.00 0.00 C ATOM 293 SG CYS A 20 4.292 -8.541 2.077 1.00 0.00 S ATOM 0 H CYS A 20 6.819 -7.505 3.918 1.00 0.00 H new ATOM 0 HA CYS A 20 5.001 -9.616 4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.508 -9.447 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.290 -10.628 2.726 1.00 0.00 H new ATOM 298 N ASN A 21 8.232 -9.473 4.910 1.00 0.00 N ATOM 299 CA ASN A 21 9.513 -10.026 5.365 1.00 0.00 C ATOM 300 C ASN A 21 9.444 -10.585 6.802 1.00 0.00 C ATOM 301 O ASN A 21 9.172 -9.853 7.764 1.00 0.00 O ATOM 302 CB ASN A 21 10.562 -8.903 5.214 1.00 0.00 C ATOM 303 CG ASN A 21 11.997 -9.306 5.514 1.00 0.00 C ATOM 304 OD1 ASN A 21 12.311 -10.439 5.855 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.919 -8.377 5.389 1.00 0.00 N ATOM 0 H ASN A 21 8.321 -8.496 4.631 1.00 0.00 H new ATOM 0 HA ASN A 21 9.790 -10.888 4.757 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.516 -8.521 4.194 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.287 -8.081 5.875 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.897 -8.600 5.576 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.657 -7.433 5.105 1.00 0.00 H new ATOM 313 N PHE B 1 3.742 3.526 -8.148 1.00 0.00 N ATOM 314 CA PHE B 1 3.946 2.214 -7.527 1.00 0.00 C ATOM 315 C PHE B 1 5.166 2.202 -6.585 1.00 0.00 C ATOM 316 O PHE B 1 5.165 1.513 -5.564 1.00 0.00 O ATOM 317 CB PHE B 1 4.110 1.178 -8.656 1.00 0.00 C ATOM 318 CG PHE B 1 3.994 -0.278 -8.235 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.065 -0.926 -7.587 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.824 -1.005 -8.528 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.956 -2.275 -7.212 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.722 -2.361 -8.168 1.00 0.00 C ATOM 323 CZ PHE B 1 3.784 -2.996 -7.504 1.00 0.00 C ATOM 0 H1 PHE B 1 2.824 3.540 -8.636 1.00 0.00 H new ATOM 0 H2 PHE B 1 3.756 4.263 -7.415 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.502 3.707 -8.835 1.00 0.00 H new ATOM 0 HA PHE B 1 3.083 1.970 -6.907 1.00 0.00 H new ATOM 0 HB2 PHE B 1 3.358 1.378 -9.420 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.084 1.326 -9.122 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.974 -0.382 -7.378 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.001 -0.519 -9.031 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.773 -2.760 -6.699 1.00 0.00 H new ATOM 0 HE2 PHE B 1 1.825 -2.915 -8.403 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.701 -4.034 -7.219 1.00 0.00 H new ATOM 333 N VAL B 2 6.207 2.968 -6.936 1.00 0.00 N ATOM 334 CA VAL B 2 7.517 2.993 -6.247 1.00 0.00 C ATOM 335 C VAL B 2 8.217 4.366 -6.298 1.00 0.00 C ATOM 336 O VAL B 2 8.997 4.699 -5.404 1.00 0.00 O ATOM 337 CB VAL B 2 8.408 1.870 -6.832 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.856 2.127 -8.278 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.638 1.578 -5.974 1.00 0.00 C ATOM 0 H VAL B 2 6.166 3.608 -7.729 1.00 0.00 H new ATOM 0 HA VAL B 2 7.342 2.814 -5.186 1.00 0.00 H new ATOM 0 HB VAL B 2 7.758 0.995 -6.829 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.476 1.298 -8.619 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.980 2.213 -8.921 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.430 3.052 -8.322 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.223 0.782 -6.435 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.248 2.478 -5.895 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.322 1.265 -4.979 1.00 0.00 H new ATOM 349 N ASN B 3 7.930 5.190 -7.313 1.00 0.00 N ATOM 350 CA ASN B 3 8.555 6.507 -7.520 1.00 0.00 C ATOM 351 C ASN B 3 7.922 7.637 -6.675 1.00 0.00 C ATOM 352 O ASN B 3 8.557 8.670 -6.455 1.00 0.00 O ATOM 353 CB ASN B 3 8.485 6.805 -9.031 1.00 0.00 C ATOM 354 CG ASN B 3 9.142 8.124 -9.419 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.482 9.112 -9.712 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.455 8.181 -9.445 1.00 0.00 N ATOM 0 H ASN B 3 7.243 4.957 -8.030 1.00 0.00 H new ATOM 0 HA ASN B 3 9.589 6.472 -7.175 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.967 5.993 -9.576 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.441 6.822 -9.342 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.923 9.048 -9.709 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.006 7.358 -9.201 1.00 0.00 H new ATOM 363 N GLN B 4 6.679 7.454 -6.215 1.00 0.00 N ATOM 364 CA GLN B 4 5.869 8.456 -5.502 1.00 0.00 C ATOM 365 C GLN B 4 5.096 7.821 -4.330 1.00 0.00 C ATOM 366 O GLN B 4 5.034 6.596 -4.205 1.00 0.00 O ATOM 367 CB GLN B 4 4.898 9.141 -6.486 1.00 0.00 C ATOM 368 CG GLN B 4 5.613 9.847 -7.653 1.00 0.00 C ATOM 369 CD GLN B 4 4.686 10.630 -8.584 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.497 10.816 -8.353 1.00 0.00 O ATOM 371 NE2 GLN B 4 5.205 11.129 -9.688 1.00 0.00 N ATOM 0 H GLN B 4 6.187 6.568 -6.333 1.00 0.00 H new ATOM 0 HA GLN B 4 6.541 9.206 -5.084 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.212 8.395 -6.887 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.296 9.870 -5.944 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.359 10.529 -7.246 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.150 9.101 -8.239 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.193 10.985 -9.898 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.619 11.659 -10.333 1.00 0.00 H new ATOM 380 N HIS B 5 4.501 8.651 -3.467 1.00 0.00 N ATOM 381 CA HIS B 5 3.703 8.225 -2.308 1.00 0.00 C ATOM 382 C HIS B 5 2.460 7.404 -2.699 1.00 0.00 C ATOM 383 O HIS B 5 1.788 7.719 -3.686 1.00 0.00 O ATOM 384 CB HIS B 5 3.267 9.467 -1.515 1.00 0.00 C ATOM 385 CG HIS B 5 4.412 10.320 -1.029 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.922 11.448 -1.681 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.119 10.119 0.118 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.912 11.907 -0.896 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.041 11.137 0.198 1.00 0.00 N ATOM 0 H HIS B 5 4.562 9.665 -3.556 1.00 0.00 H new ATOM 0 HA HIS B 5 4.334 7.575 -1.702 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.616 10.075 -2.142 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.676 9.148 -0.657 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.982 9.316 0.827 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.519 12.773 -1.114 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.707 11.282 0.956 1.00 0.00 H new ATOM 397 N LEU B 6 2.120 6.396 -1.887 1.00 0.00 N ATOM 398 CA LEU B 6 0.901 5.579 -1.997 1.00 0.00 C ATOM 399 C LEU B 6 0.068 5.768 -0.715 1.00 0.00 C ATOM 400 O LEU B 6 0.566 5.500 0.381 1.00 0.00 O ATOM 401 CB LEU B 6 1.215 4.076 -2.199 1.00 0.00 C ATOM 402 CG LEU B 6 2.146 3.588 -3.327 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.908 4.288 -4.663 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.625 3.675 -2.942 1.00 0.00 C ATOM 0 H LEU B 6 2.709 6.114 -1.103 1.00 0.00 H new ATOM 0 HA LEU B 6 0.346 5.910 -2.875 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.637 3.713 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.260 3.569 -2.336 1.00 0.00 H new ATOM 0 HG LEU B 6 1.885 2.538 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.599 3.894 -5.408 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.883 4.111 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.072 5.359 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.238 3.320 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.882 4.710 -2.718 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.809 3.057 -2.063 1.00 0.00 H new ATOM 416 N CYS B 7 -1.178 6.235 -0.830 1.00 0.00 N ATOM 417 CA CYS B 7 -2.027 6.547 0.328 1.00 0.00 C ATOM 418 C CYS B 7 -3.526 6.500 -0.008 1.00 0.00 C ATOM 419 O CYS B 7 -3.947 7.012 -1.050 1.00 0.00 O ATOM 420 CB CYS B 7 -1.639 7.937 0.846 1.00 0.00 C ATOM 421 SG CYS B 7 -2.183 8.288 2.535 1.00 0.00 S ATOM 0 H CYS B 7 -1.629 6.408 -1.728 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.862 5.788 1.093 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.555 8.039 0.799 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.059 8.690 0.179 1.00 0.00 H new ATOM 426 N GLY B 8 -4.338 5.898 0.867 1.00 0.00 N ATOM 427 CA GLY B 8 -5.799 5.747 0.743 1.00 0.00 C ATOM 428 C GLY B 8 -6.257 4.728 -0.314 1.00 0.00 C ATOM 429 O GLY B 8 -7.190 3.958 -0.075 1.00 0.00 O ATOM 0 H GLY B 8 -3.980 5.480 1.726 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.203 5.451 1.711 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.231 6.718 0.501 1.00 0.00 H new ATOM 433 N SER B 9 -5.568 4.690 -1.456 1.00 0.00 N ATOM 434 CA SER B 9 -5.729 3.751 -2.574 1.00 0.00 C ATOM 435 C SER B 9 -4.361 3.250 -3.064 1.00 0.00 C ATOM 436 O SER B 9 -3.319 3.809 -2.710 1.00 0.00 O ATOM 437 CB SER B 9 -6.478 4.431 -3.734 1.00 0.00 C ATOM 438 OG SER B 9 -7.803 4.778 -3.365 1.00 0.00 O ATOM 0 H SER B 9 -4.826 5.365 -1.640 1.00 0.00 H new ATOM 0 HA SER B 9 -6.309 2.898 -2.222 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.938 5.327 -4.041 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.502 3.762 -4.595 1.00 0.00 H new ATOM 0 HG SER B 9 -8.251 5.209 -4.122 1.00 0.00 H new ATOM 444 N HIS B 10 -4.366 2.205 -3.900 1.00 0.00 N ATOM 445 CA HIS B 10 -3.218 1.577 -4.587 1.00 0.00 C ATOM 446 C HIS B 10 -2.134 0.919 -3.713 1.00 0.00 C ATOM 447 O HIS B 10 -1.547 -0.070 -4.150 1.00 0.00 O ATOM 448 CB HIS B 10 -2.624 2.563 -5.608 1.00 0.00 C ATOM 449 CG HIS B 10 -1.691 1.920 -6.607 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.353 2.271 -6.815 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.025 0.924 -7.479 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.085 1.475 -7.804 1.00 0.00 C ATOM 453 NE2 HIS B 10 -0.896 0.654 -8.220 1.00 0.00 N ATOM 0 H HIS B 10 -5.240 1.735 -4.136 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.644 0.708 -5.089 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.438 3.048 -6.146 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.085 3.345 -5.073 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.987 0.442 -7.570 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.086 1.492 -8.209 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.817 -0.047 -8.957 1.00 0.00 H new ATOM 461 N LEU B 11 -1.896 1.374 -2.476 1.00 0.00 N ATOM 462 CA LEU B 11 -0.889 0.802 -1.568 1.00 0.00 C ATOM 463 C LEU B 11 -1.106 -0.704 -1.332 1.00 0.00 C ATOM 464 O LEU B 11 -0.171 -1.492 -1.468 1.00 0.00 O ATOM 465 CB LEU B 11 -0.896 1.597 -0.245 1.00 0.00 C ATOM 466 CG LEU B 11 0.059 1.069 0.848 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.510 0.928 0.385 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.037 2.017 2.047 1.00 0.00 C ATOM 0 H LEU B 11 -2.404 2.160 -2.071 1.00 0.00 H new ATOM 0 HA LEU B 11 0.093 0.890 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.636 2.633 -0.462 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.911 1.599 0.153 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.302 0.074 1.107 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.119 0.552 1.207 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.559 0.231 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.887 1.901 0.069 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.711 1.644 2.818 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.360 3.009 1.732 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.975 2.074 2.447 1.00 0.00 H new ATOM 480 N VAL B 12 -2.342 -1.121 -1.037 1.00 0.00 N ATOM 481 CA VAL B 12 -2.685 -2.533 -0.813 1.00 0.00 C ATOM 482 C VAL B 12 -2.513 -3.380 -2.078 1.00 0.00 C ATOM 483 O VAL B 12 -2.037 -4.510 -2.002 1.00 0.00 O ATOM 484 CB VAL B 12 -4.105 -2.676 -0.231 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.225 -1.975 1.127 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.224 -2.144 -1.140 1.00 0.00 C ATOM 0 H VAL B 12 -3.137 -0.488 -0.946 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.979 -2.919 -0.077 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.243 -3.753 -0.131 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.238 -2.095 1.510 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.517 -2.417 1.828 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.005 -0.914 1.010 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.188 -2.285 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.065 -1.082 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.214 -2.687 -2.085 1.00 0.00 H new ATOM 496 N GLU B 13 -2.824 -2.825 -3.251 1.00 0.00 N ATOM 497 CA GLU B 13 -2.681 -3.510 -4.543 1.00 0.00 C ATOM 498 C GLU B 13 -1.202 -3.697 -4.908 1.00 0.00 C ATOM 499 O GLU B 13 -0.788 -4.798 -5.276 1.00 0.00 O ATOM 500 CB GLU B 13 -3.405 -2.729 -5.653 1.00 0.00 C ATOM 501 CG GLU B 13 -4.911 -2.576 -5.401 1.00 0.00 C ATOM 502 CD GLU B 13 -5.587 -1.823 -6.562 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.580 -0.568 -6.557 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.133 -2.480 -7.483 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.187 -1.875 -3.334 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.138 -4.495 -4.450 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.956 -1.740 -5.744 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.252 -3.237 -6.605 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.367 -3.559 -5.286 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.075 -2.037 -4.468 1.00 0.00 H new ATOM 511 N ALA B 14 -0.386 -2.653 -4.733 1.00 0.00 N ATOM 512 CA ALA B 14 1.061 -2.721 -4.910 1.00 0.00 C ATOM 513 C ALA B 14 1.701 -3.731 -3.943 1.00 0.00 C ATOM 514 O ALA B 14 2.561 -4.510 -4.352 1.00 0.00 O ATOM 515 CB ALA B 14 1.644 -1.312 -4.740 1.00 0.00 C ATOM 0 H ALA B 14 -0.719 -1.728 -4.461 1.00 0.00 H new ATOM 0 HA ALA B 14 1.289 -3.080 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.726 -1.348 -4.870 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.211 -0.646 -5.487 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.410 -0.939 -3.743 1.00 0.00 H new ATOM 521 N LEU B 15 1.239 -3.794 -2.689 1.00 0.00 N ATOM 522 CA LEU B 15 1.726 -4.755 -1.697 1.00 0.00 C ATOM 523 C LEU B 15 1.374 -6.209 -2.047 1.00 0.00 C ATOM 524 O LEU B 15 2.248 -7.073 -1.959 1.00 0.00 O ATOM 525 CB LEU B 15 1.216 -4.346 -0.302 1.00 0.00 C ATOM 526 CG LEU B 15 2.036 -3.192 0.304 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.340 -2.589 1.522 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.396 -3.696 0.778 1.00 0.00 C ATOM 0 H LEU B 15 0.511 -3.174 -2.333 1.00 0.00 H new ATOM 0 HA LEU B 15 2.816 -4.725 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.170 -4.048 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.257 -5.207 0.365 1.00 0.00 H new ATOM 0 HG LEU B 15 2.142 -2.442 -0.479 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.947 -1.778 1.923 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.364 -2.201 1.229 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.211 -3.357 2.285 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.963 -2.868 1.204 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.255 -4.466 1.536 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.944 -4.114 -0.067 1.00 0.00 H new ATOM 540 N TYR B 16 0.158 -6.492 -2.528 1.00 0.00 N ATOM 541 CA TYR B 16 -0.200 -7.831 -3.022 1.00 0.00 C ATOM 542 C TYR B 16 0.565 -8.231 -4.298 1.00 0.00 C ATOM 543 O TYR B 16 0.843 -9.415 -4.491 1.00 0.00 O ATOM 544 CB TYR B 16 -1.717 -7.933 -3.243 1.00 0.00 C ATOM 545 CG TYR B 16 -2.513 -8.165 -1.971 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.253 -9.303 -1.180 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.519 -7.260 -1.582 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.969 -9.516 0.012 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.236 -7.468 -0.388 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.960 -8.596 0.417 1.00 0.00 C ATOM 551 OH TYR B 16 -4.631 -8.791 1.584 1.00 0.00 O ATOM 0 H TYR B 16 -0.599 -5.810 -2.587 1.00 0.00 H new ATOM 0 HA TYR B 16 0.100 -8.539 -2.250 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.067 -7.016 -3.716 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.918 -8.747 -3.939 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.501 -10.014 -1.490 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.741 -6.404 -2.201 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.760 -10.385 0.618 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.998 -6.764 -0.087 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.278 -8.066 1.715 1.00 0.00 H new ATOM 561 N LEU B 17 0.944 -7.272 -5.152 1.00 0.00 N ATOM 562 CA LEU B 17 1.748 -7.521 -6.359 1.00 0.00 C ATOM 563 C LEU B 17 3.246 -7.722 -6.050 1.00 0.00 C ATOM 564 O LEU B 17 3.891 -8.567 -6.675 1.00 0.00 O ATOM 565 CB LEU B 17 1.518 -6.372 -7.361 1.00 0.00 C ATOM 566 CG LEU B 17 0.132 -6.406 -8.038 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.130 -5.087 -8.765 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.019 -7.537 -9.064 1.00 0.00 C ATOM 0 H LEU B 17 0.699 -6.290 -5.025 1.00 0.00 H new ATOM 0 HA LEU B 17 1.418 -8.460 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.636 -5.421 -6.842 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.289 -6.413 -8.130 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.599 -6.570 -7.247 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.111 -5.122 -9.239 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.102 -4.265 -8.049 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.636 -4.932 -9.525 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.973 -7.522 -9.515 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.772 -7.401 -9.840 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.178 -8.495 -8.569 1.00 0.00 H new ATOM 580 N VAL B 18 3.796 -7.001 -5.067 1.00 0.00 N ATOM 581 CA VAL B 18 5.181 -7.161 -4.575 1.00 0.00 C ATOM 582 C VAL B 18 5.346 -8.470 -3.804 1.00 0.00 C ATOM 583 O VAL B 18 6.268 -9.240 -4.076 1.00 0.00 O ATOM 584 CB VAL B 18 5.583 -5.939 -3.722 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.859 -6.123 -2.895 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.826 -4.755 -4.656 1.00 0.00 C ATOM 0 H VAL B 18 3.283 -6.270 -4.575 1.00 0.00 H new ATOM 0 HA VAL B 18 5.853 -7.212 -5.432 1.00 0.00 H new ATOM 0 HB VAL B 18 4.762 -5.786 -3.022 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.061 -5.213 -2.330 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.729 -6.957 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.697 -6.330 -3.560 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.111 -3.882 -4.070 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.626 -5.001 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.914 -4.537 -5.212 1.00 0.00 H new ATOM 596 N CYS B 19 4.416 -8.765 -2.898 1.00 0.00 N ATOM 597 CA CYS B 19 4.353 -10.016 -2.139 1.00 0.00 C ATOM 598 C CYS B 19 3.477 -11.063 -2.859 1.00 0.00 C ATOM 599 O CYS B 19 2.524 -11.589 -2.283 1.00 0.00 O ATOM 600 CB CYS B 19 3.912 -9.717 -0.698 1.00 0.00 C ATOM 601 SG CYS B 19 4.869 -8.419 0.131 1.00 0.00 S ATOM 0 H CYS B 19 3.661 -8.121 -2.663 1.00 0.00 H new ATOM 0 HA CYS B 19 5.343 -10.468 -2.082 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.862 -9.426 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.984 -10.633 -0.112 1.00 0.00 H new ATOM 606 N GLY B 20 3.779 -11.340 -4.136 1.00 0.00 N ATOM 607 CA GLY B 20 2.948 -12.155 -5.038 1.00 0.00 C ATOM 608 C GLY B 20 2.702 -13.599 -4.577 1.00 0.00 C ATOM 609 O GLY B 20 1.626 -14.151 -4.816 1.00 0.00 O ATOM 0 H GLY B 20 4.629 -10.995 -4.582 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.984 -11.661 -5.162 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.422 -12.180 -6.019 1.00 0.00 H new