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 Single : A 8 THR OG1 : rot 180:sc= 0.00793 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 15 GLN : amide:sc= 0.619 K(o=0.62,f=-3.7!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -95:sc= 0.379 USER MOD Single : A 21 ASN : amide:sc= -0.052 K(o=-0.052,f=-1.3) USER MOD Single : B 1 PHE N :NH3+ -174:sc= -0.0328 (180deg=-0.0589) USER MOD Single : B 3 ASN : amide:sc= 0.251 X(o=0.25,f=-0.22) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : B 5 HIS : no HD1:sc= -0.113 K(o=-0.11,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 3.454 3.005 4.158 1.00 0.00 N ATOM 78 CA CYS A 6 3.904 3.914 3.091 1.00 0.00 C ATOM 79 C CYS A 6 3.295 5.330 3.206 1.00 0.00 C ATOM 80 O CYS A 6 3.967 6.217 3.732 1.00 0.00 O ATOM 81 CB CYS A 6 3.758 3.258 1.709 1.00 0.00 C ATOM 82 SG CYS A 6 4.697 1.717 1.537 1.00 0.00 S ATOM 0 HA CYS A 6 4.972 4.086 3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.704 3.054 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.087 3.962 0.945 1.00 0.00 H new ATOM 87 N CYS A 7 2.051 5.530 2.748 1.00 0.00 N ATOM 88 CA CYS A 7 1.159 6.697 2.880 1.00 0.00 C ATOM 89 C CYS A 7 1.808 8.094 2.808 1.00 0.00 C ATOM 90 O CYS A 7 1.694 8.771 1.785 1.00 0.00 O ATOM 91 CB CYS A 7 0.242 6.526 4.103 1.00 0.00 C ATOM 92 SG CYS A 7 -1.050 5.257 3.934 1.00 0.00 S ATOM 0 H CYS A 7 1.590 4.793 2.214 1.00 0.00 H new ATOM 0 HA CYS A 7 0.564 6.692 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.859 6.280 4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.236 7.482 4.314 1.00 0.00 H new ATOM 97 N THR A 8 2.478 8.544 3.873 1.00 0.00 N ATOM 98 CA THR A 8 3.239 9.809 3.938 1.00 0.00 C ATOM 99 C THR A 8 4.405 9.857 2.931 1.00 0.00 C ATOM 100 O THR A 8 4.832 10.943 2.530 1.00 0.00 O ATOM 101 CB THR A 8 3.778 10.015 5.369 1.00 0.00 C ATOM 102 OG1 THR A 8 2.760 9.754 6.319 1.00 0.00 O ATOM 103 CG2 THR A 8 4.270 11.438 5.641 1.00 0.00 C ATOM 0 H THR A 8 2.511 8.023 4.749 1.00 0.00 H new ATOM 0 HA THR A 8 2.553 10.612 3.671 1.00 0.00 H new ATOM 0 HB THR A 8 4.618 9.326 5.458 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.114 9.886 7.223 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.634 11.507 6.666 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.078 11.682 4.952 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.449 12.140 5.499 1.00 0.00 H new ATOM 111 N SER A 9 4.896 8.699 2.474 1.00 0.00 N ATOM 112 CA SER A 9 5.946 8.549 1.453 1.00 0.00 C ATOM 113 C SER A 9 5.560 7.569 0.332 1.00 0.00 C ATOM 114 O SER A 9 4.663 6.734 0.485 1.00 0.00 O ATOM 115 CB SER A 9 7.272 8.133 2.107 1.00 0.00 C ATOM 116 OG SER A 9 7.181 6.858 2.725 1.00 0.00 O ATOM 0 H SER A 9 4.559 7.800 2.819 1.00 0.00 H new ATOM 0 HA SER A 9 6.068 9.524 0.981 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.059 8.115 1.353 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.559 8.877 2.850 1.00 0.00 H new ATOM 0 HG SER A 9 8.044 6.628 3.128 1.00 0.00 H new ATOM 122 N ILE A 10 6.247 7.675 -0.811 1.00 0.00 N ATOM 123 CA ILE A 10 6.099 6.767 -1.960 1.00 0.00 C ATOM 124 C ILE A 10 7.124 5.634 -1.812 1.00 0.00 C ATOM 125 O ILE A 10 8.329 5.855 -1.960 1.00 0.00 O ATOM 126 CB ILE A 10 6.257 7.514 -3.311 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.399 8.797 -3.365 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.861 6.575 -4.465 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.520 9.597 -4.668 1.00 0.00 C ATOM 0 H ILE A 10 6.937 8.409 -0.969 1.00 0.00 H new ATOM 0 HA ILE A 10 5.092 6.350 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 10 7.301 7.811 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.354 8.525 -3.218 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.681 9.441 -2.532 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.972 7.099 -5.415 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.507 5.697 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.824 6.264 -4.341 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.883 10.479 -4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.556 9.906 -4.811 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.208 8.975 -5.507 1.00 0.00 H new ATOM 141 N CYS A 11 6.658 4.422 -1.505 1.00 0.00 N ATOM 142 CA CYS A 11 7.530 3.258 -1.331 1.00 0.00 C ATOM 143 C CYS A 11 8.099 2.738 -2.664 1.00 0.00 C ATOM 144 O CYS A 11 7.386 2.647 -3.667 1.00 0.00 O ATOM 145 CB CYS A 11 6.776 2.143 -0.600 1.00 0.00 C ATOM 146 SG CYS A 11 6.595 2.360 1.188 1.00 0.00 S ATOM 0 H CYS A 11 5.667 4.219 -1.370 1.00 0.00 H new ATOM 0 HA CYS A 11 8.381 3.579 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.782 2.053 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.292 1.200 -0.783 1.00 0.00 H new ATOM 151 N SER A 12 9.367 2.324 -2.638 1.00 0.00 N ATOM 152 CA SER A 12 9.995 1.450 -3.639 1.00 0.00 C ATOM 153 C SER A 12 9.802 -0.031 -3.274 1.00 0.00 C ATOM 154 O SER A 12 9.488 -0.356 -2.126 1.00 0.00 O ATOM 155 CB SER A 12 11.481 1.809 -3.762 1.00 0.00 C ATOM 156 OG SER A 12 12.075 1.101 -4.839 1.00 0.00 O ATOM 0 H SER A 12 10.010 2.596 -1.895 1.00 0.00 H new ATOM 0 HA SER A 12 9.515 1.605 -4.605 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.590 2.882 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.997 1.569 -2.832 1.00 0.00 H new ATOM 0 HG SER A 12 13.023 1.342 -4.906 1.00 0.00 H new ATOM 162 N LEU A 13 10.018 -0.946 -4.225 1.00 0.00 N ATOM 163 CA LEU A 13 9.827 -2.399 -4.069 1.00 0.00 C ATOM 164 C LEU A 13 10.587 -2.957 -2.844 1.00 0.00 C ATOM 165 O LEU A 13 10.025 -3.712 -2.052 1.00 0.00 O ATOM 166 CB LEU A 13 10.262 -3.071 -5.393 1.00 0.00 C ATOM 167 CG LEU A 13 9.584 -4.414 -5.734 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.070 -4.884 -7.107 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.870 -5.538 -4.741 1.00 0.00 C ATOM 0 H LEU A 13 10.342 -0.691 -5.158 1.00 0.00 H new ATOM 0 HA LEU A 13 8.778 -2.621 -3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.070 -2.374 -6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.340 -3.231 -5.357 1.00 0.00 H new ATOM 0 HG LEU A 13 8.512 -4.218 -5.705 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.595 -5.833 -7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.809 -4.140 -7.860 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.152 -5.014 -7.085 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.354 -6.444 -5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.943 -5.726 -4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.517 -5.248 -3.751 1.00 0.00 H new ATOM 181 N TYR A 14 11.822 -2.494 -2.616 1.00 0.00 N ATOM 182 CA TYR A 14 12.640 -2.841 -1.442 1.00 0.00 C ATOM 183 C TYR A 14 11.937 -2.559 -0.097 1.00 0.00 C ATOM 184 O TYR A 14 12.081 -3.325 0.859 1.00 0.00 O ATOM 185 CB TYR A 14 13.956 -2.049 -1.534 1.00 0.00 C ATOM 186 CG TYR A 14 14.851 -2.184 -0.315 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.721 -3.285 -0.192 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.784 -1.222 0.714 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.522 -3.428 0.958 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.574 -1.368 1.870 1.00 0.00 C ATOM 191 CZ TYR A 14 16.448 -2.471 1.996 1.00 0.00 C ATOM 192 OH TYR A 14 17.209 -2.604 3.117 1.00 0.00 O ATOM 0 H TYR A 14 12.293 -1.854 -3.255 1.00 0.00 H new ATOM 0 HA TYR A 14 12.819 -3.916 -1.458 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.507 -2.382 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.723 -0.995 -1.684 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.774 -4.021 -0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.125 -0.372 0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.193 -4.269 1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.512 -0.636 2.662 1.00 0.00 H new ATOM 0 HH TYR A 14 17.031 -1.855 3.724 1.00 0.00 H new ATOM 202 N GLN A 15 11.145 -1.483 -0.020 1.00 0.00 N ATOM 203 CA GLN A 15 10.379 -1.108 1.176 1.00 0.00 C ATOM 204 C GLN A 15 9.098 -1.944 1.297 1.00 0.00 C ATOM 205 O GLN A 15 8.712 -2.333 2.399 1.00 0.00 O ATOM 206 CB GLN A 15 10.027 0.387 1.129 1.00 0.00 C ATOM 207 CG GLN A 15 11.265 1.285 1.005 1.00 0.00 C ATOM 208 CD GLN A 15 10.880 2.748 0.825 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.834 3.260 -0.285 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.561 3.465 1.881 1.00 0.00 N ATOM 0 H GLN A 15 11.016 -0.838 -0.799 1.00 0.00 H new ATOM 0 HA GLN A 15 10.999 -1.305 2.051 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.363 0.573 0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.478 0.655 2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.884 1.178 1.896 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.868 0.960 0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.596 3.047 2.811 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.278 4.439 1.770 1.00 0.00 H new ATOM 219 N LEU A 16 8.463 -2.271 0.165 1.00 0.00 N ATOM 220 CA LEU A 16 7.276 -3.135 0.118 1.00 0.00 C ATOM 221 C LEU A 16 7.565 -4.552 0.640 1.00 0.00 C ATOM 222 O LEU A 16 6.723 -5.135 1.322 1.00 0.00 O ATOM 223 CB LEU A 16 6.690 -3.181 -1.304 1.00 0.00 C ATOM 224 CG LEU A 16 6.247 -1.827 -1.863 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.615 -1.976 -3.239 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.257 -1.089 -0.961 1.00 0.00 C ATOM 0 H LEU A 16 8.761 -1.941 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 16 6.534 -2.697 0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.436 -3.608 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.834 -3.856 -1.307 1.00 0.00 H new ATOM 0 HG LEU A 16 7.161 -1.236 -1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.311 -0.996 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.339 -2.414 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.742 -2.624 -3.170 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.987 -0.138 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.361 -1.696 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.716 -0.906 0.010 1.00 0.00 H new ATOM 238 N GLU A 17 8.774 -5.076 0.410 1.00 0.00 N ATOM 239 CA GLU A 17 9.209 -6.380 0.937 1.00 0.00 C ATOM 240 C GLU A 17 9.206 -6.464 2.480 1.00 0.00 C ATOM 241 O GLU A 17 9.080 -7.561 3.030 1.00 0.00 O ATOM 242 CB GLU A 17 10.599 -6.745 0.392 1.00 0.00 C ATOM 243 CG GLU A 17 10.570 -7.125 -1.094 1.00 0.00 C ATOM 244 CD GLU A 17 11.961 -7.587 -1.569 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.803 -6.734 -1.940 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.226 -8.815 -1.574 1.00 0.00 O ATOM 0 H GLU A 17 9.485 -4.606 -0.151 1.00 0.00 H new ATOM 0 HA GLU A 17 8.471 -7.102 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.274 -5.901 0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.004 -7.577 0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.843 -7.921 -1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.244 -6.270 -1.686 1.00 0.00 H new ATOM 253 N ASN A 18 9.287 -5.336 3.198 1.00 0.00 N ATOM 254 CA ASN A 18 9.230 -5.313 4.666 1.00 0.00 C ATOM 255 C ASN A 18 7.832 -5.678 5.213 1.00 0.00 C ATOM 256 O ASN A 18 7.724 -6.324 6.257 1.00 0.00 O ATOM 257 CB ASN A 18 9.687 -3.926 5.151 1.00 0.00 C ATOM 258 CG ASN A 18 9.817 -3.861 6.664 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.957 -3.348 7.367 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.890 -4.383 7.218 1.00 0.00 N ATOM 0 H ASN A 18 9.394 -4.413 2.777 1.00 0.00 H new ATOM 0 HA ASN A 18 9.901 -6.079 5.055 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.646 -3.681 4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.974 -3.173 4.817 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.004 -4.359 8.231 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.608 -4.811 6.634 1.00 0.00 H new ATOM 267 N TYR A 19 6.764 -5.330 4.485 1.00 0.00 N ATOM 268 CA TYR A 19 5.374 -5.632 4.857 1.00 0.00 C ATOM 269 C TYR A 19 4.980 -7.101 4.605 1.00 0.00 C ATOM 270 O TYR A 19 3.925 -7.541 5.066 1.00 0.00 O ATOM 271 CB TYR A 19 4.430 -4.672 4.120 1.00 0.00 C ATOM 272 CG TYR A 19 4.637 -3.206 4.468 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.053 -2.665 5.629 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.433 -2.390 3.643 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.281 -1.317 5.973 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.649 -1.038 3.972 1.00 0.00 C ATOM 277 CZ TYR A 19 5.083 -0.499 5.145 1.00 0.00 C ATOM 278 OH TYR A 19 5.327 0.797 5.488 1.00 0.00 O ATOM 0 H TYR A 19 6.842 -4.821 3.604 1.00 0.00 H new ATOM 0 HA TYR A 19 5.284 -5.486 5.933 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.564 -4.801 3.046 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.400 -4.946 4.348 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.429 -3.284 6.257 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.881 -2.803 2.752 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.842 -0.908 6.871 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.248 -0.414 3.326 1.00 0.00 H new ATOM 0 HH TYR A 19 4.685 1.382 5.034 1.00 0.00 H new ATOM 288 N CYS A 20 5.826 -7.884 3.922 1.00 0.00 N ATOM 289 CA CYS A 20 5.605 -9.317 3.697 1.00 0.00 C ATOM 290 C CYS A 20 5.878 -10.179 4.952 1.00 0.00 C ATOM 291 O CYS A 20 5.502 -11.353 4.990 1.00 0.00 O ATOM 292 CB CYS A 20 6.471 -9.802 2.523 1.00 0.00 C ATOM 293 SG CYS A 20 6.466 -8.855 0.970 1.00 0.00 S ATOM 0 H CYS A 20 6.690 -7.536 3.507 1.00 0.00 H new ATOM 0 HA CYS A 20 4.549 -9.440 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.502 -9.852 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.164 -10.821 2.287 1.00 0.00 H new ATOM 298 N ASN A 21 6.533 -9.622 5.978 1.00 0.00 N ATOM 299 CA ASN A 21 6.878 -10.315 7.224 1.00 0.00 C ATOM 300 C ASN A 21 5.630 -10.630 8.074 1.00 0.00 C ATOM 301 O ASN A 21 4.931 -9.724 8.551 1.00 0.00 O ATOM 302 CB ASN A 21 7.923 -9.467 7.977 1.00 0.00 C ATOM 303 CG ASN A 21 8.454 -10.124 9.245 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.143 -11.259 9.584 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.283 -9.430 9.989 1.00 0.00 N ATOM 0 H ASN A 21 6.846 -8.651 5.963 1.00 0.00 H new ATOM 0 HA ASN A 21 7.314 -11.288 6.998 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.759 -9.261 7.309 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.478 -8.506 8.236 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.664 -9.837 10.843 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.546 -8.484 9.713 1.00 0.00 H new ATOM 313 N PHE B 1 6.141 3.170 -6.451 1.00 0.00 N ATOM 314 CA PHE B 1 6.033 1.888 -7.152 1.00 0.00 C ATOM 315 C PHE B 1 4.710 1.731 -7.939 1.00 0.00 C ATOM 316 O PHE B 1 4.660 0.997 -8.929 1.00 0.00 O ATOM 317 CB PHE B 1 6.219 0.784 -6.095 1.00 0.00 C ATOM 318 CG PHE B 1 5.997 -0.640 -6.566 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.034 -1.357 -7.191 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.755 -1.262 -6.343 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.822 -2.689 -7.592 1.00 0.00 C ATOM 322 CE2 PHE B 1 4.544 -2.591 -6.743 1.00 0.00 C ATOM 323 CZ PHE B 1 5.578 -3.307 -7.368 1.00 0.00 C ATOM 0 H1 PHE B 1 7.087 3.256 -6.028 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.991 3.948 -7.125 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.422 3.217 -5.701 1.00 0.00 H new ATOM 0 HA PHE B 1 6.805 1.822 -7.919 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.231 0.859 -5.696 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.535 0.982 -5.269 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.991 -0.886 -7.363 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.959 -0.714 -5.861 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.617 -3.239 -8.073 1.00 0.00 H new ATOM 0 HE2 PHE B 1 3.588 -3.062 -6.570 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.419 -4.330 -7.676 1.00 0.00 H new ATOM 333 N VAL B 2 3.653 2.447 -7.530 1.00 0.00 N ATOM 334 CA VAL B 2 2.285 2.389 -8.099 1.00 0.00 C ATOM 335 C VAL B 2 1.652 3.781 -8.276 1.00 0.00 C ATOM 336 O VAL B 2 1.063 4.044 -9.326 1.00 0.00 O ATOM 337 CB VAL B 2 1.391 1.449 -7.243 1.00 0.00 C ATOM 338 CG1 VAL B 2 -0.117 1.736 -7.286 1.00 0.00 C ATOM 339 CG2 VAL B 2 1.563 -0.007 -7.696 1.00 0.00 C ATOM 0 H VAL B 2 3.724 3.113 -6.761 1.00 0.00 H new ATOM 0 HA VAL B 2 2.363 1.974 -9.104 1.00 0.00 H new ATOM 0 HB VAL B 2 1.734 1.632 -6.225 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -0.642 1.020 -6.653 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -0.305 2.747 -6.924 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -0.476 1.645 -8.311 1.00 0.00 H new ATOM 0 HG21 VAL B 2 0.931 -0.654 -7.088 1.00 0.00 H new ATOM 0 HG22 VAL B 2 1.275 -0.099 -8.743 1.00 0.00 H new ATOM 0 HG23 VAL B 2 2.605 -0.304 -7.579 1.00 0.00 H new ATOM 349 N ASN B 3 1.752 4.673 -7.281 1.00 0.00 N ATOM 350 CA ASN B 3 1.057 5.968 -7.261 1.00 0.00 C ATOM 351 C ASN B 3 1.757 7.006 -6.361 1.00 0.00 C ATOM 352 O ASN B 3 2.461 6.644 -5.422 1.00 0.00 O ATOM 353 CB ASN B 3 -0.388 5.716 -6.777 1.00 0.00 C ATOM 354 CG ASN B 3 -1.248 6.970 -6.779 1.00 0.00 C ATOM 355 OD1 ASN B 3 -1.416 7.627 -7.797 1.00 0.00 O ATOM 356 ND2 ASN B 3 -1.764 7.379 -5.646 1.00 0.00 N ATOM 0 H ASN B 3 2.327 4.513 -6.454 1.00 0.00 H new ATOM 0 HA ASN B 3 1.067 6.390 -8.266 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -0.852 4.964 -7.415 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -0.360 5.304 -5.768 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -2.304 8.244 -5.614 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -1.625 6.833 -4.796 1.00 0.00 H new ATOM 363 N GLN B 4 1.492 8.293 -6.598 1.00 0.00 N ATOM 364 CA GLN B 4 1.746 9.388 -5.653 1.00 0.00 C ATOM 365 C GLN B 4 0.478 9.655 -4.802 1.00 0.00 C ATOM 366 O GLN B 4 -0.390 10.433 -5.196 1.00 0.00 O ATOM 367 CB GLN B 4 2.290 10.627 -6.399 1.00 0.00 C ATOM 368 CG GLN B 4 1.514 11.079 -7.655 1.00 0.00 C ATOM 369 CD GLN B 4 2.093 12.337 -8.311 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.085 12.921 -7.892 1.00 0.00 O ATOM 371 NE2 GLN B 4 1.490 12.809 -9.383 1.00 0.00 N ATOM 0 H GLN B 4 1.084 8.613 -7.476 1.00 0.00 H new ATOM 0 HA GLN B 4 2.528 9.109 -4.947 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.317 11.461 -5.698 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.320 10.423 -6.691 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.512 10.268 -8.383 1.00 0.00 H new ATOM 0 HG3 GLN B 4 0.475 11.266 -7.383 1.00 0.00 H new ATOM 0 HE21 GLN B 4 0.662 12.340 -9.751 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.851 13.643 -9.845 1.00 0.00 H new ATOM 380 N HIS B 5 0.257 8.994 -3.657 1.00 0.00 N ATOM 381 CA HIS B 5 1.137 8.086 -2.894 1.00 0.00 C ATOM 382 C HIS B 5 0.519 6.684 -2.715 1.00 0.00 C ATOM 383 O HIS B 5 -0.639 6.447 -3.071 1.00 0.00 O ATOM 384 CB HIS B 5 1.466 8.751 -1.544 1.00 0.00 C ATOM 385 CG HIS B 5 2.428 9.917 -1.636 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.576 10.799 -2.712 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.366 10.229 -0.698 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.596 11.614 -2.392 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.080 11.303 -1.178 1.00 0.00 N ATOM 0 H HIS B 5 -0.643 9.091 -3.187 1.00 0.00 H new ATOM 0 HA HIS B 5 2.058 7.924 -3.454 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.538 9.097 -1.088 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.888 8.000 -0.877 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.520 9.727 0.246 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.973 12.406 -3.022 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.843 11.779 -0.697 1.00 0.00 H new ATOM 397 N LEU B 6 1.287 5.741 -2.152 1.00 0.00 N ATOM 398 CA LEU B 6 0.821 4.394 -1.789 1.00 0.00 C ATOM 399 C LEU B 6 0.069 4.432 -0.452 1.00 0.00 C ATOM 400 O LEU B 6 0.651 4.217 0.610 1.00 0.00 O ATOM 401 CB LEU B 6 2.006 3.402 -1.754 1.00 0.00 C ATOM 402 CG LEU B 6 2.310 2.733 -3.103 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.673 3.732 -4.191 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.487 1.779 -2.947 1.00 0.00 C ATOM 0 H LEU B 6 2.271 5.896 -1.931 1.00 0.00 H new ATOM 0 HA LEU B 6 0.124 4.043 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.897 3.930 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.795 2.627 -1.017 1.00 0.00 H new ATOM 0 HG LEU B 6 1.400 2.212 -3.400 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.877 3.200 -5.120 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.843 4.422 -4.343 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.559 4.291 -3.891 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.701 1.305 -3.905 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.363 2.334 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.240 1.014 -2.211 1.00 0.00 H new ATOM 416 N CYS B 7 -1.231 4.708 -0.507 1.00 0.00 N ATOM 417 CA CYS B 7 -2.138 4.666 0.641 1.00 0.00 C ATOM 418 C CYS B 7 -3.498 4.078 0.224 1.00 0.00 C ATOM 419 O CYS B 7 -3.888 4.181 -0.942 1.00 0.00 O ATOM 420 CB CYS B 7 -2.266 6.083 1.221 1.00 0.00 C ATOM 421 SG CYS B 7 -2.623 6.175 2.999 1.00 0.00 S ATOM 0 H CYS B 7 -1.697 4.975 -1.374 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.740 4.014 1.418 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.338 6.621 1.027 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.056 6.606 0.683 1.00 0.00 H new ATOM 426 N GLY B 8 -4.219 3.437 1.150 1.00 0.00 N ATOM 427 CA GLY B 8 -5.506 2.788 0.857 1.00 0.00 C ATOM 428 C GLY B 8 -5.394 1.725 -0.245 1.00 0.00 C ATOM 429 O GLY B 8 -4.521 0.856 -0.199 1.00 0.00 O ATOM 0 H GLY B 8 -3.929 3.352 2.124 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.890 2.325 1.766 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.230 3.545 0.554 1.00 0.00 H new ATOM 433 N SER B 9 -6.249 1.804 -1.268 1.00 0.00 N ATOM 434 CA SER B 9 -6.257 0.869 -2.406 1.00 0.00 C ATOM 435 C SER B 9 -4.931 0.818 -3.182 1.00 0.00 C ATOM 436 O SER B 9 -4.536 -0.258 -3.633 1.00 0.00 O ATOM 437 CB SER B 9 -7.412 1.210 -3.357 1.00 0.00 C ATOM 438 OG SER B 9 -7.358 2.572 -3.759 1.00 0.00 O ATOM 0 H SER B 9 -6.966 2.527 -1.334 1.00 0.00 H new ATOM 0 HA SER B 9 -6.396 -0.125 -1.981 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.366 0.566 -4.235 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.364 1.010 -2.865 1.00 0.00 H new ATOM 0 HG SER B 9 -8.103 2.764 -4.366 1.00 0.00 H new ATOM 444 N HIS B 10 -4.185 1.927 -3.275 1.00 0.00 N ATOM 445 CA HIS B 10 -2.869 1.955 -3.934 1.00 0.00 C ATOM 446 C HIS B 10 -1.799 1.182 -3.155 1.00 0.00 C ATOM 447 O HIS B 10 -0.950 0.537 -3.769 1.00 0.00 O ATOM 448 CB HIS B 10 -2.427 3.407 -4.168 1.00 0.00 C ATOM 449 CG HIS B 10 -3.342 4.172 -5.091 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.178 5.227 -4.716 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.491 3.945 -6.430 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.813 5.610 -5.838 1.00 0.00 C ATOM 453 NE2 HIS B 10 -4.418 4.859 -6.881 1.00 0.00 N ATOM 0 H HIS B 10 -4.475 2.829 -2.897 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.979 1.451 -4.894 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.377 3.923 -3.209 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.419 3.409 -4.584 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.982 3.196 -7.019 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.538 6.408 -5.893 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.748 4.950 -7.842 1.00 0.00 H new ATOM 461 N LEU B 11 -1.862 1.186 -1.816 1.00 0.00 N ATOM 462 CA LEU B 11 -1.021 0.329 -0.973 1.00 0.00 C ATOM 463 C LEU B 11 -1.401 -1.150 -1.144 1.00 0.00 C ATOM 464 O LEU B 11 -0.521 -1.997 -1.281 1.00 0.00 O ATOM 465 CB LEU B 11 -1.150 0.769 0.499 1.00 0.00 C ATOM 466 CG LEU B 11 -0.323 -0.077 1.489 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.180 0.145 1.311 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.723 0.284 2.918 1.00 0.00 C ATOM 0 H LEU B 11 -2.498 1.784 -1.288 1.00 0.00 H new ATOM 0 HA LEU B 11 0.019 0.436 -1.282 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.841 1.811 0.583 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.200 0.724 0.789 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.532 -1.128 1.288 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.726 -0.469 2.027 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.471 -0.133 0.298 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.415 1.196 1.481 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.140 -0.312 3.620 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.530 1.342 3.093 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.784 0.080 3.061 1.00 0.00 H new ATOM 480 N VAL B 12 -2.700 -1.460 -1.177 1.00 0.00 N ATOM 481 CA VAL B 12 -3.202 -2.836 -1.350 1.00 0.00 C ATOM 482 C VAL B 12 -2.750 -3.423 -2.694 1.00 0.00 C ATOM 483 O VAL B 12 -2.206 -4.526 -2.720 1.00 0.00 O ATOM 484 CB VAL B 12 -4.734 -2.880 -1.172 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.340 -4.241 -1.521 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.111 -2.575 0.285 1.00 0.00 C ATOM 0 H VAL B 12 -3.440 -0.764 -1.085 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.770 -3.467 -0.573 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.131 -2.131 -1.857 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.420 -4.207 -1.375 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.122 -4.480 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.911 -5.007 -0.875 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.195 -2.610 0.395 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.656 -3.316 0.942 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.750 -1.582 0.554 1.00 0.00 H new ATOM 496 N GLU B 13 -2.878 -2.681 -3.800 1.00 0.00 N ATOM 497 CA GLU B 13 -2.356 -3.104 -5.111 1.00 0.00 C ATOM 498 C GLU B 13 -0.831 -3.280 -5.101 1.00 0.00 C ATOM 499 O GLU B 13 -0.324 -4.294 -5.587 1.00 0.00 O ATOM 500 CB GLU B 13 -2.734 -2.096 -6.206 1.00 0.00 C ATOM 501 CG GLU B 13 -4.220 -2.171 -6.580 1.00 0.00 C ATOM 502 CD GLU B 13 -4.540 -1.230 -7.758 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.787 -0.021 -7.533 1.00 0.00 O ATOM 504 OE2 GLU B 13 -4.557 -1.699 -8.923 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.344 -1.774 -3.815 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.814 -4.070 -5.325 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.498 -1.088 -5.866 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.129 -2.283 -7.093 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.481 -3.195 -6.847 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.830 -1.901 -5.718 1.00 0.00 H new ATOM 511 N ALA B 14 -0.095 -2.331 -4.513 1.00 0.00 N ATOM 512 CA ALA B 14 1.360 -2.398 -4.419 1.00 0.00 C ATOM 513 C ALA B 14 1.840 -3.638 -3.642 1.00 0.00 C ATOM 514 O ALA B 14 2.778 -4.312 -4.069 1.00 0.00 O ATOM 515 CB ALA B 14 1.860 -1.102 -3.779 1.00 0.00 C ATOM 0 H ALA B 14 -0.496 -1.494 -4.089 1.00 0.00 H new ATOM 0 HA ALA B 14 1.778 -2.501 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.947 -1.131 -3.699 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.564 -0.254 -4.396 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.426 -0.996 -2.785 1.00 0.00 H new ATOM 521 N LEU B 15 1.174 -3.984 -2.537 1.00 0.00 N ATOM 522 CA LEU B 15 1.516 -5.156 -1.733 1.00 0.00 C ATOM 523 C LEU B 15 1.057 -6.478 -2.370 1.00 0.00 C ATOM 524 O LEU B 15 1.793 -7.459 -2.274 1.00 0.00 O ATOM 525 CB LEU B 15 0.972 -4.981 -0.303 1.00 0.00 C ATOM 526 CG LEU B 15 1.640 -3.858 0.517 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.997 -3.790 1.903 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.140 -4.089 0.703 1.00 0.00 C ATOM 0 H LEU B 15 0.380 -3.456 -2.175 1.00 0.00 H new ATOM 0 HA LEU B 15 2.603 -5.224 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.098 -4.781 -0.360 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.093 -5.922 0.233 1.00 0.00 H new ATOM 0 HG LEU B 15 1.498 -2.929 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.468 -2.997 2.484 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.068 -3.581 1.800 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.132 -4.743 2.414 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.564 -3.272 1.286 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.301 -5.031 1.227 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.626 -4.129 -0.272 1.00 0.00 H new ATOM 540 N TYR B 16 -0.067 -6.533 -3.094 1.00 0.00 N ATOM 541 CA TYR B 16 -0.434 -7.728 -3.875 1.00 0.00 C ATOM 542 C TYR B 16 0.614 -8.076 -4.950 1.00 0.00 C ATOM 543 O TYR B 16 0.850 -9.255 -5.216 1.00 0.00 O ATOM 544 CB TYR B 16 -1.819 -7.561 -4.523 1.00 0.00 C ATOM 545 CG TYR B 16 -2.974 -8.052 -3.669 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.023 -9.402 -3.264 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.022 -7.181 -3.319 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.098 -9.873 -2.486 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.105 -7.650 -2.551 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.147 -8.996 -2.131 1.00 0.00 C ATOM 551 OH TYR B 16 -6.210 -9.436 -1.405 1.00 0.00 O ATOM 0 H TYR B 16 -0.739 -5.768 -3.158 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.468 -8.558 -3.170 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.975 -6.507 -4.752 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.830 -8.098 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.232 -10.078 -3.552 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.996 -6.150 -3.640 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.120 -10.903 -2.161 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.906 -6.977 -2.283 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.833 -8.694 -1.254 1.00 0.00 H new ATOM 561 N LEU B 17 1.285 -7.072 -5.527 1.00 0.00 N ATOM 562 CA LEU B 17 2.346 -7.247 -6.528 1.00 0.00 C ATOM 563 C LEU B 17 3.705 -7.694 -5.941 1.00 0.00 C ATOM 564 O LEU B 17 4.569 -8.140 -6.700 1.00 0.00 O ATOM 565 CB LEU B 17 2.495 -5.931 -7.316 1.00 0.00 C ATOM 566 CG LEU B 17 1.314 -5.595 -8.248 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.442 -4.153 -8.744 1.00 0.00 C ATOM 568 CD2 LEU B 17 1.267 -6.517 -9.470 1.00 0.00 C ATOM 0 H LEU B 17 1.102 -6.093 -5.306 1.00 0.00 H new ATOM 0 HA LEU B 17 2.044 -8.063 -7.184 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.624 -5.113 -6.607 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.406 -5.983 -7.912 1.00 0.00 H new ATOM 0 HG LEU B 17 0.400 -5.732 -7.670 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.605 -3.919 -9.403 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.434 -3.473 -7.892 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.378 -4.038 -9.291 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.420 -6.245 -10.099 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.190 -6.413 -10.040 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.158 -7.551 -9.142 1.00 0.00 H new ATOM 580 N VAL B 18 3.911 -7.589 -4.619 1.00 0.00 N ATOM 581 CA VAL B 18 5.209 -7.825 -3.949 1.00 0.00 C ATOM 582 C VAL B 18 5.152 -8.957 -2.914 1.00 0.00 C ATOM 583 O VAL B 18 6.033 -9.817 -2.893 1.00 0.00 O ATOM 584 CB VAL B 18 5.714 -6.506 -3.328 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.004 -6.666 -2.519 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.993 -5.487 -4.437 1.00 0.00 C ATOM 0 H VAL B 18 3.168 -7.333 -3.969 1.00 0.00 H new ATOM 0 HA VAL B 18 5.920 -8.160 -4.704 1.00 0.00 H new ATOM 0 HB VAL B 18 4.926 -6.174 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.301 -5.699 -2.112 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.836 -7.368 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.795 -7.045 -3.166 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.349 -4.557 -3.995 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.752 -5.882 -5.112 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.076 -5.296 -4.995 1.00 0.00 H new ATOM 596 N CYS B 19 4.104 -8.989 -2.089 1.00 0.00 N ATOM 597 CA CYS B 19 3.888 -9.971 -1.022 1.00 0.00 C ATOM 598 C CYS B 19 2.772 -10.990 -1.322 1.00 0.00 C ATOM 599 O CYS B 19 2.730 -12.038 -0.670 1.00 0.00 O ATOM 600 CB CYS B 19 3.527 -9.218 0.264 1.00 0.00 C ATOM 601 SG CYS B 19 4.662 -7.924 0.815 1.00 0.00 S ATOM 0 H CYS B 19 3.351 -8.304 -2.147 1.00 0.00 H new ATOM 0 HA CYS B 19 4.813 -10.540 -0.927 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.544 -8.768 0.126 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.433 -9.949 1.067 1.00 0.00 H new ATOM 606 N GLY B 20 1.848 -10.679 -2.238 1.00 0.00 N ATOM 607 CA GLY B 20 0.601 -11.428 -2.448 1.00 0.00 C ATOM 608 C GLY B 20 0.797 -12.920 -2.786 1.00 0.00 C ATOM 609 O GLY B 20 1.789 -13.304 -3.402 1.00 0.00 O ATOM 0 H GLY B 20 1.947 -9.883 -2.868 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.010 -11.350 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.041 -10.957 -3.256 1.00 0.00 H new