USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 5 GLN : amide:sc= -0.371 K(o=-0.37,f=-2.6!) 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 15 GLN : amide:sc= -1.04 K(o=-1,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.00067) USER MOD Single : A 19 TYR OH : rot -159:sc= -7.6! USER MOD Single : A 21 ASN : amide:sc= -1! C(o=-1!,f=-1!) USER MOD Single : B 4 GLN : amide:sc= -2.75 K(o=-2.7,f=-3.4) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 171:sc= -1.06 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.41! USER MOD Single : B 27 THR OG1 : rot -120:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.250 1.626 0.952 1.00 0.00 N ATOM 11 CA ILE A 2 -5.835 2.812 1.599 1.00 0.00 C ATOM 12 C ILE A 2 -5.048 4.047 1.194 1.00 0.00 C ATOM 13 O ILE A 2 -4.465 4.794 1.975 1.00 0.00 O ATOM 14 CB ILE A 2 -6.046 2.659 3.133 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.381 3.776 3.949 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.607 1.289 3.597 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.923 3.540 4.293 1.00 0.00 C ATOM 0 HA ILE A 2 -6.855 2.931 1.233 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.116 2.759 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.460 4.709 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.940 3.910 4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.763 1.202 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.192 0.526 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.550 1.150 3.371 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.544 4.384 4.870 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.831 2.628 4.882 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.344 3.439 3.375 1.00 0.00 H new ATOM 29 N VAL A 3 -5.037 4.178 -0.098 1.00 0.00 N ATOM 30 CA VAL A 3 -4.349 5.222 -0.815 1.00 0.00 C ATOM 31 C VAL A 3 -4.614 6.593 -0.224 1.00 0.00 C ATOM 32 O VAL A 3 -3.708 7.411 -0.116 1.00 0.00 O ATOM 33 CB VAL A 3 -4.766 5.172 -2.288 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.907 6.124 -2.572 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.589 5.452 -3.183 1.00 0.00 C ATOM 0 H VAL A 3 -5.529 3.532 -0.715 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.276 5.051 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.123 4.164 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.178 6.063 -3.626 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.767 5.853 -1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.599 7.142 -2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.907 5.412 -4.225 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.192 6.443 -2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.815 4.704 -3.011 1.00 0.00 H new ATOM 45 N GLU A 4 -5.853 6.836 0.174 1.00 0.00 N ATOM 46 CA GLU A 4 -6.207 8.115 0.777 1.00 0.00 C ATOM 47 C GLU A 4 -5.140 8.510 1.789 1.00 0.00 C ATOM 48 O GLU A 4 -4.843 9.689 1.977 1.00 0.00 O ATOM 49 CB GLU A 4 -7.572 8.028 1.461 1.00 0.00 C ATOM 50 CG GLU A 4 -8.712 7.708 0.508 1.00 0.00 C ATOM 51 CD GLU A 4 -9.321 8.951 -0.110 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.786 9.429 -1.131 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.333 9.446 0.430 1.00 0.00 O ATOM 0 H GLU A 4 -6.624 6.173 0.093 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.264 8.872 -0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.532 7.263 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.781 8.975 1.958 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.346 7.055 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.485 7.157 1.044 1.00 0.00 H new ATOM 60 N GLN A 5 -4.554 7.496 2.424 1.00 0.00 N ATOM 61 CA GLN A 5 -3.498 7.713 3.405 1.00 0.00 C ATOM 62 C GLN A 5 -2.117 7.678 2.749 1.00 0.00 C ATOM 63 O GLN A 5 -1.366 8.651 2.796 1.00 0.00 O ATOM 64 CB GLN A 5 -3.580 6.667 4.516 1.00 0.00 C ATOM 65 CG GLN A 5 -3.670 7.273 5.906 1.00 0.00 C ATOM 66 CD GLN A 5 -4.931 6.864 6.644 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.864 6.325 6.050 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.964 7.120 7.946 1.00 0.00 N ATOM 0 H GLN A 5 -4.795 6.516 2.275 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.642 8.703 3.838 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.451 6.034 4.346 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.703 6.022 4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.799 6.969 6.487 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.637 8.360 5.827 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.167 7.569 8.398 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.786 6.868 8.495 1.00 0.00 H new ATOM 77 N CYS A 6 -1.788 6.535 2.155 1.00 0.00 N ATOM 78 CA CYS A 6 -0.494 6.337 1.502 1.00 0.00 C ATOM 79 C CYS A 6 -0.254 7.344 0.376 1.00 0.00 C ATOM 80 O CYS A 6 0.888 7.584 -0.016 1.00 0.00 O ATOM 81 CB CYS A 6 -0.407 4.914 0.943 1.00 0.00 C ATOM 82 SG CYS A 6 0.236 3.685 2.125 1.00 0.00 S ATOM 0 H CYS A 6 -2.405 5.724 2.111 1.00 0.00 H new ATOM 0 HA CYS A 6 0.278 6.493 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.399 4.603 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.232 4.921 0.060 1.00 0.00 H new ATOM 87 N CYS A 7 -1.329 7.914 -0.156 1.00 0.00 N ATOM 88 CA CYS A 7 -1.224 8.874 -1.253 1.00 0.00 C ATOM 89 C CYS A 7 -0.865 10.273 -0.759 1.00 0.00 C ATOM 90 O CYS A 7 -0.029 10.948 -1.360 1.00 0.00 O ATOM 91 CB CYS A 7 -2.534 8.930 -2.043 1.00 0.00 C ATOM 92 SG CYS A 7 -2.512 10.105 -3.438 1.00 0.00 S ATOM 0 H CYS A 7 -2.283 7.729 0.153 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.419 8.530 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.759 7.934 -2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.343 9.202 -1.365 1.00 0.00 H new ATOM 97 N THR A 8 -1.501 10.711 0.331 1.00 0.00 N ATOM 98 CA THR A 8 -1.241 12.039 0.891 1.00 0.00 C ATOM 99 C THR A 8 0.253 12.355 0.869 1.00 0.00 C ATOM 100 O THR A 8 0.658 13.504 0.693 1.00 0.00 O ATOM 101 CB THR A 8 -1.783 12.134 2.320 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.745 13.472 2.782 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.019 11.286 3.313 1.00 0.00 C ATOM 0 H THR A 8 -2.197 10.167 0.841 1.00 0.00 H new ATOM 0 HA THR A 8 -1.756 12.774 0.273 1.00 0.00 H new ATOM 0 HB THR A 8 -2.806 11.762 2.263 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.097 13.513 3.696 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.458 11.402 4.304 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.071 10.239 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.023 11.605 3.338 1.00 0.00 H new ATOM 111 N SER A 9 1.061 11.314 1.023 1.00 0.00 N ATOM 112 CA SER A 9 2.508 11.444 0.999 1.00 0.00 C ATOM 113 C SER A 9 3.099 10.331 0.139 1.00 0.00 C ATOM 114 O SER A 9 2.399 9.752 -0.688 1.00 0.00 O ATOM 115 CB SER A 9 3.077 11.383 2.419 1.00 0.00 C ATOM 116 OG SER A 9 4.092 12.355 2.604 1.00 0.00 O ATOM 0 H SER A 9 0.731 10.360 1.167 1.00 0.00 H new ATOM 0 HA SER A 9 2.774 12.410 0.571 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.277 11.545 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.482 10.389 2.610 1.00 0.00 H new ATOM 0 HG SER A 9 4.438 12.297 3.519 1.00 0.00 H new ATOM 122 N ILE A 10 4.372 10.023 0.337 1.00 0.00 N ATOM 123 CA ILE A 10 5.017 8.963 -0.427 1.00 0.00 C ATOM 124 C ILE A 10 5.197 7.729 0.444 1.00 0.00 C ATOM 125 O ILE A 10 6.284 7.467 0.958 1.00 0.00 O ATOM 126 CB ILE A 10 6.380 9.408 -0.993 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.276 10.817 -1.572 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.853 8.441 -2.066 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.233 11.900 -0.528 1.00 0.00 C ATOM 0 H ILE A 10 4.976 10.488 1.015 1.00 0.00 H new ATOM 0 HA ILE A 10 4.369 8.726 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 10 7.106 9.410 -0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.127 10.993 -2.230 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.378 10.882 -2.187 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.817 8.771 -2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.957 7.444 -1.637 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.125 8.413 -2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.159 12.872 -1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.367 11.750 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.142 11.863 0.072 1.00 0.00 H new ATOM 141 N CYS A 11 4.106 6.986 0.620 1.00 0.00 N ATOM 142 CA CYS A 11 4.112 5.783 1.449 1.00 0.00 C ATOM 143 C CYS A 11 5.332 4.912 1.184 1.00 0.00 C ATOM 144 O CYS A 11 5.725 4.701 0.038 1.00 0.00 O ATOM 145 CB CYS A 11 2.840 4.962 1.222 1.00 0.00 C ATOM 146 SG CYS A 11 1.986 4.491 2.762 1.00 0.00 S ATOM 0 H CYS A 11 3.202 7.198 0.197 1.00 0.00 H new ATOM 0 HA CYS A 11 4.151 6.115 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.155 5.536 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.095 4.059 0.668 1.00 0.00 H new ATOM 151 N SER A 12 5.912 4.396 2.259 1.00 0.00 N ATOM 152 CA SER A 12 7.075 3.529 2.159 1.00 0.00 C ATOM 153 C SER A 12 6.635 2.071 2.117 1.00 0.00 C ATOM 154 O SER A 12 5.750 1.662 2.861 1.00 0.00 O ATOM 155 CB SER A 12 8.015 3.760 3.341 1.00 0.00 C ATOM 156 OG SER A 12 7.944 5.101 3.796 1.00 0.00 O ATOM 0 H SER A 12 5.594 4.564 3.213 1.00 0.00 H new ATOM 0 HA SER A 12 7.609 3.766 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.755 3.083 4.154 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.038 3.526 3.047 1.00 0.00 H new ATOM 0 HG SER A 12 8.554 5.222 4.554 1.00 0.00 H new ATOM 162 N LEU A 13 7.252 1.293 1.238 1.00 0.00 N ATOM 163 CA LEU A 13 6.922 -0.125 1.087 1.00 0.00 C ATOM 164 C LEU A 13 6.727 -0.805 2.429 1.00 0.00 C ATOM 165 O LEU A 13 5.878 -1.680 2.574 1.00 0.00 O ATOM 166 CB LEU A 13 8.020 -0.835 0.312 1.00 0.00 C ATOM 167 CG LEU A 13 8.343 -0.212 -1.041 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.114 0.480 -1.613 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.496 0.768 -0.915 1.00 0.00 C ATOM 0 H LEU A 13 7.989 1.619 0.613 1.00 0.00 H new ATOM 0 HA LEU A 13 5.982 -0.186 0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.926 -0.846 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.726 -1.873 0.159 1.00 0.00 H new ATOM 0 HG LEU A 13 8.642 -1.007 -1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.361 0.920 -2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.313 -0.248 -1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.787 1.264 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.712 1.203 -1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.226 1.560 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.379 0.246 -0.547 1.00 0.00 H new ATOM 181 N TYR A 14 7.506 -0.387 3.412 1.00 0.00 N ATOM 182 CA TYR A 14 7.390 -0.960 4.753 1.00 0.00 C ATOM 183 C TYR A 14 5.946 -0.835 5.217 1.00 0.00 C ATOM 184 O TYR A 14 5.395 -1.733 5.853 1.00 0.00 O ATOM 185 CB TYR A 14 8.324 -0.269 5.761 1.00 0.00 C ATOM 186 CG TYR A 14 9.401 0.594 5.143 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.328 0.060 4.257 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.488 1.947 5.445 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.310 0.849 3.690 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.466 2.743 4.883 1.00 0.00 C ATOM 191 CZ TYR A 14 11.375 2.190 4.006 1.00 0.00 C ATOM 192 OH TYR A 14 12.351 2.979 3.443 1.00 0.00 O ATOM 0 H TYR A 14 8.218 0.337 3.315 1.00 0.00 H new ATOM 0 HA TYR A 14 7.688 -2.007 4.704 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.722 0.348 6.428 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.799 -1.033 6.376 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.280 -0.990 4.007 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.778 2.384 6.132 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.023 0.418 3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.519 3.793 5.129 1.00 0.00 H new ATOM 0 HH TYR A 14 12.257 3.898 3.769 1.00 0.00 H new ATOM 202 N GLN A 15 5.333 0.283 4.848 1.00 0.00 N ATOM 203 CA GLN A 15 3.940 0.550 5.179 1.00 0.00 C ATOM 204 C GLN A 15 3.038 -0.149 4.179 1.00 0.00 C ATOM 205 O GLN A 15 1.923 -0.558 4.503 1.00 0.00 O ATOM 206 CB GLN A 15 3.675 2.057 5.172 1.00 0.00 C ATOM 207 CG GLN A 15 4.529 2.830 6.164 1.00 0.00 C ATOM 208 CD GLN A 15 4.260 2.434 7.604 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.440 1.557 7.877 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.952 3.082 8.534 1.00 0.00 N ATOM 0 H GLN A 15 5.785 1.026 4.314 1.00 0.00 H new ATOM 0 HA GLN A 15 3.728 0.168 6.178 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.857 2.445 4.170 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.623 2.233 5.396 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.582 2.664 5.937 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.341 3.897 6.044 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.622 3.802 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.814 2.860 9.520 1.00 0.00 H new ATOM 219 N LEU A 16 3.543 -0.298 2.962 1.00 0.00 N ATOM 220 CA LEU A 16 2.806 -0.965 1.908 1.00 0.00 C ATOM 221 C LEU A 16 2.814 -2.475 2.125 1.00 0.00 C ATOM 222 O LEU A 16 1.953 -3.190 1.612 1.00 0.00 O ATOM 223 CB LEU A 16 3.407 -0.628 0.547 1.00 0.00 C ATOM 224 CG LEU A 16 2.381 -0.498 -0.578 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.524 0.742 -0.374 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.070 -0.457 -1.931 1.00 0.00 C ATOM 0 H LEU A 16 4.465 0.037 2.684 1.00 0.00 H new ATOM 0 HA LEU A 16 1.774 -0.614 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.960 0.308 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.127 -1.401 0.279 1.00 0.00 H new ATOM 0 HG LEU A 16 1.732 -1.373 -0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.798 0.820 -1.184 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.999 0.669 0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.160 1.627 -0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.321 -0.364 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.745 0.398 -1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.639 -1.375 -2.078 1.00 0.00 H new ATOM 238 N GLU A 17 3.787 -2.955 2.899 1.00 0.00 N ATOM 239 CA GLU A 17 3.895 -4.377 3.190 1.00 0.00 C ATOM 240 C GLU A 17 2.861 -4.786 4.233 1.00 0.00 C ATOM 241 O GLU A 17 2.544 -5.967 4.382 1.00 0.00 O ATOM 242 CB GLU A 17 5.304 -4.715 3.683 1.00 0.00 C ATOM 243 CG GLU A 17 5.832 -6.037 3.152 1.00 0.00 C ATOM 244 CD GLU A 17 7.014 -6.555 3.947 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.143 -6.072 3.716 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.812 -7.444 4.800 1.00 0.00 O ATOM 0 H GLU A 17 4.508 -2.379 3.333 1.00 0.00 H new ATOM 0 HA GLU A 17 3.704 -4.933 2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.985 -3.916 3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.301 -4.745 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.033 -6.778 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.126 -5.914 2.110 1.00 0.00 H new ATOM 253 N ASN A 18 2.324 -3.795 4.944 1.00 0.00 N ATOM 254 CA ASN A 18 1.311 -4.046 5.967 1.00 0.00 C ATOM 255 C ASN A 18 -0.082 -4.110 5.344 1.00 0.00 C ATOM 256 O ASN A 18 -1.090 -3.930 6.028 1.00 0.00 O ATOM 257 CB ASN A 18 1.357 -2.950 7.032 1.00 0.00 C ATOM 258 CG ASN A 18 1.363 -3.511 8.440 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.469 -4.264 8.825 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.374 -3.144 9.219 1.00 0.00 N ATOM 0 H ASN A 18 2.573 -2.813 4.830 1.00 0.00 H new ATOM 0 HA ASN A 18 1.525 -5.007 6.434 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.248 -2.340 6.883 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.496 -2.292 6.910 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.431 -3.489 10.177 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.094 -2.518 8.859 1.00 0.00 H new ATOM 267 N TYR A 19 -0.124 -4.365 4.042 1.00 0.00 N ATOM 268 CA TYR A 19 -1.375 -4.455 3.307 1.00 0.00 C ATOM 269 C TYR A 19 -1.639 -5.890 2.866 1.00 0.00 C ATOM 270 O TYR A 19 -2.788 -6.300 2.700 1.00 0.00 O ATOM 271 CB TYR A 19 -1.305 -3.567 2.067 1.00 0.00 C ATOM 272 CG TYR A 19 -1.703 -2.128 2.292 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.036 -1.747 2.269 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.742 -1.141 2.486 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.398 -0.430 2.435 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.104 0.182 2.656 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.427 0.526 2.629 1.00 0.00 C ATOM 278 OH TYR A 19 -2.777 1.839 2.784 1.00 0.00 O ATOM 0 H TYR A 19 0.707 -4.514 3.469 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.182 -4.127 3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.287 -3.591 1.678 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.950 -3.991 1.297 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.801 -2.495 2.119 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.303 -1.413 2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.440 -0.147 2.413 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.348 0.938 2.809 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.009 2.410 2.572 1.00 0.00 H new ATOM 288 N CYS A 20 -0.561 -6.641 2.658 1.00 0.00 N ATOM 289 CA CYS A 20 -0.666 -8.028 2.210 1.00 0.00 C ATOM 290 C CYS A 20 -1.585 -8.832 3.124 1.00 0.00 C ATOM 291 O CYS A 20 -1.583 -8.655 4.341 1.00 0.00 O ATOM 292 CB CYS A 20 0.713 -8.706 2.131 1.00 0.00 C ATOM 293 SG CYS A 20 2.130 -7.568 1.988 1.00 0.00 S ATOM 0 H CYS A 20 0.396 -6.313 2.792 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.095 -8.006 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.849 -9.321 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.720 -9.380 1.274 1.00 0.00 H new ATOM 298 N ASN A 21 -2.373 -9.717 2.521 1.00 0.00 N ATOM 299 CA ASN A 21 -3.305 -10.552 3.268 1.00 0.00 C ATOM 300 C ASN A 21 -2.944 -12.029 3.120 1.00 0.00 C ATOM 301 O ASN A 21 -1.866 -12.370 2.634 1.00 0.00 O ATOM 302 CB ASN A 21 -4.737 -10.304 2.779 1.00 0.00 C ATOM 303 CG ASN A 21 -5.738 -11.278 3.372 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.978 -11.283 4.579 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.327 -12.109 2.520 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.714 -12.896 3.598 1.00 0.00 O ATOM 0 H ASN A 21 -2.384 -9.874 1.513 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.239 -10.288 4.324 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.032 -9.286 3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.763 -10.380 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.009 -12.787 2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.097 -12.069 1.527 1.00 0.00 H new ATOM 366 N GLN B 4 8.009 8.687 -4.761 1.00 0.00 N ATOM 367 CA GLN B 4 6.708 8.512 -5.383 1.00 0.00 C ATOM 368 C GLN B 4 5.604 9.251 -4.614 1.00 0.00 C ATOM 369 O GLN B 4 5.800 10.379 -4.168 1.00 0.00 O ATOM 370 CB GLN B 4 6.407 7.015 -5.524 1.00 0.00 C ATOM 371 CG GLN B 4 6.403 6.253 -4.209 1.00 0.00 C ATOM 372 CD GLN B 4 6.487 4.753 -4.409 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.923 4.210 -5.360 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.191 4.074 -3.511 1.00 0.00 N ATOM 0 HA GLN B 4 6.732 8.957 -6.378 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.435 6.895 -6.003 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.147 6.568 -6.188 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.244 6.583 -3.599 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.495 6.493 -3.656 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.642 4.565 -2.739 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.281 3.061 -3.593 1.00 0.00 H new ATOM 383 N ALA B 5 4.447 8.614 -4.481 1.00 0.00 N ATOM 384 CA ALA B 5 3.298 9.193 -3.786 1.00 0.00 C ATOM 385 C ALA B 5 2.317 8.106 -3.380 1.00 0.00 C ATOM 386 O ALA B 5 1.849 8.061 -2.246 1.00 0.00 O ATOM 387 CB ALA B 5 2.588 10.189 -4.679 1.00 0.00 C ATOM 0 H ALA B 5 4.276 7.679 -4.852 1.00 0.00 H new ATOM 0 HA ALA B 5 3.666 9.700 -2.894 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.735 10.611 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA B 5 3.277 10.988 -4.952 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.240 9.686 -5.581 1.00 0.00 H new ATOM 393 N LEU B 6 2.018 7.236 -4.336 1.00 0.00 N ATOM 394 CA LEU B 6 1.099 6.120 -4.139 1.00 0.00 C ATOM 395 C LEU B 6 -0.357 6.537 -4.273 1.00 0.00 C ATOM 396 O LEU B 6 -1.043 6.781 -3.280 1.00 0.00 O ATOM 397 CB LEU B 6 1.324 5.425 -2.791 1.00 0.00 C ATOM 398 CG LEU B 6 2.341 4.285 -2.826 1.00 0.00 C ATOM 399 CD1 LEU B 6 1.745 3.056 -3.494 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.596 4.727 -3.556 1.00 0.00 C ATOM 0 H LEU B 6 2.409 7.284 -5.277 1.00 0.00 H new ATOM 0 HA LEU B 6 1.319 5.409 -4.935 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.655 6.168 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.371 5.034 -2.435 1.00 0.00 H new ATOM 0 HG LEU B 6 2.604 4.024 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.485 2.255 -3.509 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.867 2.729 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.455 3.302 -4.516 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.314 3.907 -3.575 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.342 5.011 -4.577 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.035 5.581 -3.041 1.00 0.00 H new ATOM 412 N CYS B 7 -0.829 6.584 -5.512 1.00 0.00 N ATOM 413 CA CYS B 7 -2.216 6.934 -5.791 1.00 0.00 C ATOM 414 C CYS B 7 -2.726 6.182 -7.014 1.00 0.00 C ATOM 415 O CYS B 7 -2.056 6.121 -8.046 1.00 0.00 O ATOM 416 CB CYS B 7 -2.378 8.443 -5.977 1.00 0.00 C ATOM 417 SG CYS B 7 -3.621 9.190 -4.872 1.00 0.00 S ATOM 0 H CYS B 7 -0.270 6.384 -6.342 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.816 6.637 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.416 8.926 -5.806 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.657 8.645 -7.011 1.00 0.00 H new ATOM 422 N GLY B 8 -3.912 5.597 -6.882 1.00 0.00 N ATOM 423 CA GLY B 8 -4.493 4.837 -7.972 1.00 0.00 C ATOM 424 C GLY B 8 -4.000 3.404 -7.980 1.00 0.00 C ATOM 425 O GLY B 8 -4.161 2.681 -6.997 1.00 0.00 O ATOM 0 H GLY B 8 -4.482 5.636 -6.037 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.579 4.848 -7.885 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.245 5.313 -8.921 1.00 0.00 H new ATOM 429 N SER B 9 -3.385 2.996 -9.083 1.00 0.00 N ATOM 430 CA SER B 9 -2.851 1.644 -9.201 1.00 0.00 C ATOM 431 C SER B 9 -1.432 1.574 -8.639 1.00 0.00 C ATOM 432 O SER B 9 -0.899 0.487 -8.418 1.00 0.00 O ATOM 433 CB SER B 9 -2.861 1.195 -10.664 1.00 0.00 C ATOM 434 OG SER B 9 -3.415 -0.102 -10.797 1.00 0.00 O ATOM 0 H SER B 9 -3.244 3.580 -9.907 1.00 0.00 H new ATOM 0 HA SER B 9 -3.486 0.973 -8.622 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.437 1.902 -11.261 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.844 1.201 -11.056 1.00 0.00 H new ATOM 0 HG SER B 9 -3.411 -0.364 -11.741 1.00 0.00 H new ATOM 440 N ASP B 10 -0.825 2.741 -8.400 1.00 0.00 N ATOM 441 CA ASP B 10 0.529 2.803 -7.852 1.00 0.00 C ATOM 442 C ASP B 10 0.667 1.850 -6.671 1.00 0.00 C ATOM 443 O ASP B 10 1.676 1.161 -6.528 1.00 0.00 O ATOM 444 CB ASP B 10 0.859 4.233 -7.418 1.00 0.00 C ATOM 445 CG ASP B 10 1.773 4.939 -8.400 1.00 0.00 C ATOM 446 OD1 ASP B 10 2.686 4.280 -8.941 1.00 0.00 O ATOM 447 OD2 ASP B 10 1.577 6.151 -8.627 1.00 0.00 O ATOM 0 H ASP B 10 -1.250 3.651 -8.577 1.00 0.00 H new ATOM 0 HA ASP B 10 1.232 2.501 -8.628 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.066 4.801 -7.314 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.332 4.212 -6.436 1.00 0.00 H new ATOM 452 N LEU B 11 -0.370 1.802 -5.842 1.00 0.00 N ATOM 453 CA LEU B 11 -0.382 0.915 -4.689 1.00 0.00 C ATOM 454 C LEU B 11 -0.331 -0.526 -5.147 1.00 0.00 C ATOM 455 O LEU B 11 0.711 -1.161 -5.080 1.00 0.00 O ATOM 456 CB LEU B 11 -1.636 1.134 -3.855 1.00 0.00 C ATOM 457 CG LEU B 11 -1.703 2.453 -3.103 1.00 0.00 C ATOM 458 CD1 LEU B 11 -3.118 2.681 -2.631 1.00 0.00 C ATOM 459 CD2 LEU B 11 -0.741 2.458 -1.926 1.00 0.00 C ATOM 0 H LEU B 11 -1.212 2.368 -5.949 1.00 0.00 H new ATOM 0 HA LEU B 11 0.492 1.137 -4.077 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.504 1.066 -4.511 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.718 0.321 -3.134 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.408 3.260 -3.773 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.173 3.626 -2.090 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.787 2.715 -3.491 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.417 1.867 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.809 3.413 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.001 1.651 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.277 2.313 -2.288 1.00 0.00 H new ATOM 471 N VAL B 12 -1.464 -1.026 -5.629 1.00 0.00 N ATOM 472 CA VAL B 12 -1.566 -2.393 -6.118 1.00 0.00 C ATOM 473 C VAL B 12 -0.320 -2.793 -6.891 1.00 0.00 C ATOM 474 O VAL B 12 0.215 -3.886 -6.707 1.00 0.00 O ATOM 475 CB VAL B 12 -2.794 -2.556 -7.026 1.00 0.00 C ATOM 476 CG1 VAL B 12 -4.062 -2.685 -6.200 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.911 -1.387 -7.985 1.00 0.00 C ATOM 0 H VAL B 12 -2.333 -0.496 -5.691 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.669 -3.042 -5.248 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.664 -3.470 -7.606 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.919 -2.799 -6.864 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.987 -3.558 -5.551 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.192 -1.790 -5.591 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.787 -1.523 -8.619 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.012 -0.461 -7.419 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.018 -1.336 -8.607 1.00 0.00 H new ATOM 487 N GLU B 13 0.151 -1.892 -7.738 1.00 0.00 N ATOM 488 CA GLU B 13 1.346 -2.144 -8.519 1.00 0.00 C ATOM 489 C GLU B 13 2.541 -2.330 -7.597 1.00 0.00 C ATOM 490 O GLU B 13 3.288 -3.306 -7.710 1.00 0.00 O ATOM 491 CB GLU B 13 1.599 -0.987 -9.485 1.00 0.00 C ATOM 492 CG GLU B 13 0.621 -0.937 -10.647 1.00 0.00 C ATOM 493 CD GLU B 13 1.027 0.068 -11.707 1.00 0.00 C ATOM 494 OE1 GLU B 13 2.231 0.391 -11.790 1.00 0.00 O ATOM 495 OE2 GLU B 13 0.141 0.534 -12.454 1.00 0.00 O ATOM 0 H GLU B 13 -0.277 -0.981 -7.901 1.00 0.00 H new ATOM 0 HA GLU B 13 1.203 -3.056 -9.098 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.545 -0.048 -8.935 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.613 -1.068 -9.878 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.548 -1.926 -11.099 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.371 -0.684 -10.272 1.00 0.00 H new ATOM 502 N ALA B 14 2.702 -1.399 -6.667 1.00 0.00 N ATOM 503 CA ALA B 14 3.796 -1.467 -5.712 1.00 0.00 C ATOM 504 C ALA B 14 3.463 -2.422 -4.571 1.00 0.00 C ATOM 505 O ALA B 14 4.316 -2.732 -3.742 1.00 0.00 O ATOM 506 CB ALA B 14 4.108 -0.079 -5.170 1.00 0.00 C ATOM 0 H ALA B 14 2.090 -0.591 -6.555 1.00 0.00 H new ATOM 0 HA ALA B 14 4.677 -1.849 -6.227 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.929 -0.143 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.393 0.577 -5.992 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.226 0.324 -4.673 1.00 0.00 H new ATOM 512 N LEU B 15 2.210 -2.870 -4.533 1.00 0.00 N ATOM 513 CA LEU B 15 1.739 -3.769 -3.496 1.00 0.00 C ATOM 514 C LEU B 15 1.920 -5.232 -3.879 1.00 0.00 C ATOM 515 O LEU B 15 2.653 -5.967 -3.218 1.00 0.00 O ATOM 516 CB LEU B 15 0.271 -3.493 -3.199 1.00 0.00 C ATOM 517 CG LEU B 15 -0.047 -3.231 -1.732 1.00 0.00 C ATOM 518 CD1 LEU B 15 -1.536 -3.348 -1.494 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.710 -4.193 -0.831 1.00 0.00 C ATOM 0 H LEU B 15 1.499 -2.618 -5.220 1.00 0.00 H new ATOM 0 HA LEU B 15 2.340 -3.585 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.048 -2.631 -3.785 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.320 -4.344 -3.538 1.00 0.00 H new ATOM 0 HG LEU B 15 0.272 -2.218 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.752 -3.159 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.061 -2.618 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.869 -4.352 -1.758 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.465 -3.985 0.211 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.426 -5.217 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.782 -4.068 -0.984 1.00 0.00 H new ATOM 531 N TYR B 16 1.242 -5.675 -4.935 1.00 0.00 N ATOM 532 CA TYR B 16 1.358 -7.063 -5.340 1.00 0.00 C ATOM 533 C TYR B 16 2.806 -7.426 -5.637 1.00 0.00 C ATOM 534 O TYR B 16 3.176 -8.599 -5.602 1.00 0.00 O ATOM 535 CB TYR B 16 0.457 -7.393 -6.533 1.00 0.00 C ATOM 536 CG TYR B 16 0.588 -6.502 -7.747 1.00 0.00 C ATOM 537 CD1 TYR B 16 1.812 -6.286 -8.367 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.538 -5.905 -8.292 1.00 0.00 C ATOM 539 CE1 TYR B 16 1.905 -5.490 -9.494 1.00 0.00 C ATOM 540 CE2 TYR B 16 -0.456 -5.115 -9.420 1.00 0.00 C ATOM 541 CZ TYR B 16 0.767 -4.911 -10.017 1.00 0.00 C ATOM 542 OH TYR B 16 0.856 -4.124 -11.143 1.00 0.00 O ATOM 0 H TYR B 16 0.622 -5.105 -5.510 1.00 0.00 H new ATOM 0 HA TYR B 16 1.017 -7.670 -4.501 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.660 -8.419 -6.840 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.579 -7.360 -6.197 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.702 -6.746 -7.964 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.499 -6.061 -7.824 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.864 -5.322 -9.962 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.345 -4.660 -9.831 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.045 -3.911 -11.465 1.00 0.00 H new ATOM 552 N LEU B 17 3.629 -6.419 -5.917 1.00 0.00 N ATOM 553 CA LEU B 17 5.033 -6.665 -6.199 1.00 0.00 C ATOM 554 C LEU B 17 5.836 -6.775 -4.901 1.00 0.00 C ATOM 555 O LEU B 17 6.790 -7.548 -4.815 1.00 0.00 O ATOM 556 CB LEU B 17 5.601 -5.564 -7.095 1.00 0.00 C ATOM 557 CG LEU B 17 6.119 -6.043 -8.454 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.065 -6.879 -9.171 1.00 0.00 C ATOM 559 CD2 LEU B 17 6.535 -4.858 -9.312 1.00 0.00 C ATOM 0 H LEU B 17 3.350 -5.439 -5.954 1.00 0.00 H new ATOM 0 HA LEU B 17 5.114 -7.614 -6.729 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.827 -4.815 -7.261 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.415 -5.069 -6.566 1.00 0.00 H new ATOM 0 HG LEU B 17 6.993 -6.671 -8.284 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.455 -7.208 -10.134 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.816 -7.749 -8.564 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.169 -6.278 -9.329 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.901 -5.216 -10.274 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.677 -4.204 -9.470 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.326 -4.303 -8.807 1.00 0.00 H new ATOM 571 N VAL B 18 5.433 -6.006 -3.890 1.00 0.00 N ATOM 572 CA VAL B 18 6.110 -6.028 -2.593 1.00 0.00 C ATOM 573 C VAL B 18 5.730 -7.269 -1.798 1.00 0.00 C ATOM 574 O VAL B 18 6.566 -7.870 -1.123 1.00 0.00 O ATOM 575 CB VAL B 18 5.773 -4.790 -1.737 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.473 -3.551 -2.271 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.277 -4.576 -1.664 1.00 0.00 C ATOM 0 H VAL B 18 4.644 -5.362 -3.943 1.00 0.00 H new ATOM 0 HA VAL B 18 7.178 -6.031 -2.812 1.00 0.00 H new ATOM 0 HB VAL B 18 6.138 -4.971 -0.726 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.218 -2.693 -1.649 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.552 -3.706 -2.252 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.152 -3.365 -3.296 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.064 -3.697 -1.055 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.882 -4.426 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.806 -5.451 -1.216 1.00 0.00 H new ATOM 587 N CYS B 19 4.456 -7.634 -1.868 1.00 0.00 N ATOM 588 CA CYS B 19 3.952 -8.791 -1.141 1.00 0.00 C ATOM 589 C CYS B 19 4.155 -10.079 -1.922 1.00 0.00 C ATOM 590 O CYS B 19 4.861 -10.983 -1.475 1.00 0.00 O ATOM 591 CB CYS B 19 2.472 -8.604 -0.821 1.00 0.00 C ATOM 592 SG CYS B 19 2.100 -7.041 0.032 1.00 0.00 S ATOM 0 H CYS B 19 3.753 -7.145 -2.422 1.00 0.00 H new ATOM 0 HA CYS B 19 4.518 -8.871 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.901 -8.646 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.136 -9.435 -0.201 1.00 0.00 H new ATOM 597 N GLY B 20 3.522 -10.163 -3.082 1.00 0.00 N ATOM 598 CA GLY B 20 3.637 -11.355 -3.895 1.00 0.00 C ATOM 599 C GLY B 20 3.040 -12.560 -3.197 1.00 0.00 C ATOM 600 O GLY B 20 3.478 -12.933 -2.109 1.00 0.00 O ATOM 0 H GLY B 20 2.932 -9.429 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.132 -11.197 -4.848 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.687 -11.545 -4.118 1.00 0.00 H new ATOM 604 N GLU B 21 2.026 -13.161 -3.812 1.00 0.00 N ATOM 605 CA GLU B 21 1.355 -14.322 -3.230 1.00 0.00 C ATOM 606 C GLU B 21 0.435 -13.897 -2.084 1.00 0.00 C ATOM 607 O GLU B 21 -0.054 -14.734 -1.325 1.00 0.00 O ATOM 608 CB GLU B 21 2.379 -15.345 -2.728 1.00 0.00 C ATOM 609 CG GLU B 21 2.183 -16.735 -3.310 1.00 0.00 C ATOM 610 CD GLU B 21 2.451 -17.833 -2.300 1.00 0.00 C ATOM 611 OE1 GLU B 21 1.636 -17.991 -1.366 1.00 0.00 O ATOM 612 OE2 GLU B 21 3.473 -18.535 -2.442 1.00 0.00 O ATOM 0 H GLU B 21 1.650 -12.865 -4.713 1.00 0.00 H new ATOM 0 HA GLU B 21 0.751 -14.786 -4.009 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.381 -14.995 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.320 -15.403 -1.641 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.162 -16.829 -3.681 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.846 -16.864 -4.165 1.00 0.00 H new ATOM 619 N ARG B 22 0.197 -12.593 -1.973 1.00 0.00 N ATOM 620 CA ARG B 22 -0.662 -12.048 -0.944 1.00 0.00 C ATOM 621 C ARG B 22 -1.567 -10.983 -1.547 1.00 0.00 C ATOM 622 O ARG B 22 -1.174 -9.829 -1.707 1.00 0.00 O ATOM 623 CB ARG B 22 0.164 -11.460 0.196 1.00 0.00 C ATOM 624 CG ARG B 22 0.658 -12.500 1.189 1.00 0.00 C ATOM 625 CD ARG B 22 1.990 -13.096 0.761 1.00 0.00 C ATOM 626 NE ARG B 22 3.096 -12.610 1.581 1.00 0.00 N ATOM 627 CZ ARG B 22 3.357 -13.049 2.811 1.00 0.00 C ATOM 628 NH1 ARG B 22 2.595 -13.984 3.365 1.00 0.00 N ATOM 629 NH2 ARG B 22 4.383 -12.553 3.487 1.00 0.00 N ATOM 0 H ARG B 22 0.597 -11.891 -2.596 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.275 -12.851 -0.536 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.022 -10.933 -0.222 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.437 -10.721 0.726 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.763 -12.043 2.173 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.083 -13.294 1.284 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.939 -14.183 0.828 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.178 -12.850 -0.284 1.00 0.00 H new ATOM 0 HE ARG B 22 3.705 -11.892 1.189 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.805 -14.370 2.848 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.800 -14.316 4.307 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.972 -11.835 3.065 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.583 -12.889 4.429 1.00 0.00 H new ATOM 643 N GLY B 23 -2.774 -11.404 -1.898 1.00 0.00 N ATOM 644 CA GLY B 23 -3.761 -10.519 -2.508 1.00 0.00 C ATOM 645 C GLY B 23 -3.898 -9.155 -1.840 1.00 0.00 C ATOM 646 O GLY B 23 -4.587 -8.282 -2.366 1.00 0.00 O ATOM 0 H GLY B 23 -3.097 -12.363 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.497 -10.370 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.732 -11.015 -2.492 1.00 0.00 H new ATOM 650 N PHE B 24 -3.254 -8.965 -0.689 1.00 0.00 N ATOM 651 CA PHE B 24 -3.315 -7.698 0.037 1.00 0.00 C ATOM 652 C PHE B 24 -4.751 -7.223 0.202 1.00 0.00 C ATOM 653 O PHE B 24 -5.693 -7.957 -0.094 1.00 0.00 O ATOM 654 CB PHE B 24 -2.460 -6.626 -0.654 1.00 0.00 C ATOM 655 CG PHE B 24 -2.808 -6.385 -2.097 1.00 0.00 C ATOM 656 CD1 PHE B 24 -2.200 -7.122 -3.101 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.737 -5.418 -2.449 1.00 0.00 C ATOM 658 CE1 PHE B 24 -2.514 -6.901 -4.428 1.00 0.00 C ATOM 659 CE2 PHE B 24 -4.054 -5.193 -3.776 1.00 0.00 C ATOM 660 CZ PHE B 24 -3.441 -5.935 -4.766 1.00 0.00 C ATOM 0 H PHE B 24 -2.681 -9.678 -0.237 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.905 -7.868 1.032 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.563 -5.689 -0.107 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.412 -6.918 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.473 -7.878 -2.843 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.218 -4.834 -1.678 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.035 -7.484 -5.201 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.780 -4.438 -4.038 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.686 -5.760 -5.803 1.00 0.00 H new ATOM 670 N PHE B 25 -4.918 -6.003 0.703 1.00 0.00 N ATOM 671 CA PHE B 25 -6.255 -5.465 0.936 1.00 0.00 C ATOM 672 C PHE B 25 -6.577 -4.260 0.045 1.00 0.00 C ATOM 673 O PHE B 25 -7.230 -4.408 -0.988 1.00 0.00 O ATOM 674 CB PHE B 25 -6.420 -5.099 2.414 1.00 0.00 C ATOM 675 CG PHE B 25 -7.823 -5.274 2.921 1.00 0.00 C ATOM 676 CD1 PHE B 25 -8.496 -6.470 2.738 1.00 0.00 C ATOM 677 CD2 PHE B 25 -8.467 -4.240 3.583 1.00 0.00 C ATOM 678 CE1 PHE B 25 -9.786 -6.634 3.205 1.00 0.00 C ATOM 679 CE2 PHE B 25 -9.758 -4.398 4.051 1.00 0.00 C ATOM 680 CZ PHE B 25 -10.419 -5.596 3.862 1.00 0.00 C ATOM 0 H PHE B 25 -4.155 -5.374 0.953 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.967 -6.246 0.669 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.747 -5.715 3.010 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.116 -4.062 2.560 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.007 -7.284 2.224 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.955 -3.301 3.735 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.299 -7.573 3.057 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.250 -3.585 4.564 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.428 -5.721 4.227 1.00 0.00 H new ATOM 690 N TYR B 26 -6.151 -3.067 0.465 1.00 0.00 N ATOM 691 CA TYR B 26 -6.434 -1.837 -0.278 1.00 0.00 C ATOM 692 C TYR B 26 -7.887 -1.801 -0.746 1.00 0.00 C ATOM 693 O TYR B 26 -8.192 -2.181 -1.876 1.00 0.00 O ATOM 694 CB TYR B 26 -5.510 -1.674 -1.491 1.00 0.00 C ATOM 695 CG TYR B 26 -5.673 -0.334 -2.193 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.444 0.684 -1.632 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.060 -0.083 -3.416 1.00 0.00 C ATOM 698 CE1 TYR B 26 -6.599 1.898 -2.264 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.215 1.131 -4.054 1.00 0.00 C ATOM 700 CZ TYR B 26 -5.983 2.117 -3.477 1.00 0.00 C ATOM 701 OH TYR B 26 -6.141 3.324 -4.120 1.00 0.00 O ATOM 0 H TYR B 26 -5.608 -2.926 1.317 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.253 -1.010 0.409 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.475 -1.784 -1.168 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.709 -2.476 -2.202 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.930 0.517 -0.682 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.453 -0.850 -3.874 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.200 2.673 -1.812 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.734 1.307 -5.005 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.640 3.314 -4.962 1.00 0.00 H new ATOM 711 N THR B 27 -8.778 -1.349 0.129 1.00 0.00 N ATOM 712 CA THR B 27 -10.197 -1.275 -0.203 1.00 0.00 C ATOM 713 C THR B 27 -10.795 0.061 0.225 1.00 0.00 C ATOM 714 O THR B 27 -10.122 0.887 0.842 1.00 0.00 O ATOM 715 CB THR B 27 -10.955 -2.424 0.461 1.00 0.00 C ATOM 716 OG1 THR B 27 -10.795 -2.384 1.868 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.504 -3.788 -0.014 1.00 0.00 C ATOM 0 H THR B 27 -8.545 -1.030 1.069 1.00 0.00 H new ATOM 0 HA THR B 27 -10.294 -1.359 -1.285 1.00 0.00 H new ATOM 0 HB THR B 27 -11.999 -2.284 0.179 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.373 -3.214 2.173 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.081 -4.560 0.495 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.660 -3.869 -1.090 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.445 -3.919 0.210 1.00 0.00 H new