USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 12 SER OG : rot 180:sc= 0.0508 USER MOD Set 1.2: A 15 GLN : amide:sc= -2.15! C(o=-2.1!,f=-5.3!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0379 X(o=-0.038,f=-0.41) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -2.71 K(o=-2.7,f=-4.4!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.23! USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.418 6.501 -0.392 1.00 0.00 N ATOM 11 CA ILE A 2 -2.023 6.002 -0.535 1.00 0.00 C ATOM 12 C ILE A 2 -1.517 6.375 -1.924 1.00 0.00 C ATOM 13 O ILE A 2 -0.390 6.791 -2.104 1.00 0.00 O ATOM 14 CB ILE A 2 -2.001 4.483 -0.374 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.549 3.997 -0.353 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.741 3.842 -1.547 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.510 2.477 -0.523 1.00 0.00 C ATOM 0 HA ILE A 2 -1.387 6.448 0.229 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.489 4.203 0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.016 4.476 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.075 4.280 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.728 2.758 -1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.773 4.193 -1.562 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.251 4.117 -2.481 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.525 2.136 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.060 2.006 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.967 2.205 -1.474 1.00 0.00 H new ATOM 29 N VAL A 3 -2.359 6.232 -2.906 1.00 0.00 N ATOM 30 CA VAL A 3 -1.962 6.578 -4.294 1.00 0.00 C ATOM 31 C VAL A 3 -1.328 7.971 -4.300 1.00 0.00 C ATOM 32 O VAL A 3 -0.501 8.285 -5.131 1.00 0.00 O ATOM 33 CB VAL A 3 -3.210 6.575 -5.177 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.829 6.979 -6.597 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.820 5.172 -5.193 1.00 0.00 C ATOM 0 H VAL A 3 -3.313 5.887 -2.804 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.243 5.853 -4.674 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.937 7.283 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.719 6.977 -7.227 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.394 7.978 -6.587 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.102 6.271 -6.994 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.710 5.169 -5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.093 4.464 -5.590 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.093 4.882 -4.178 1.00 0.00 H new ATOM 45 N GLU A 4 -1.711 8.806 -3.372 1.00 0.00 N ATOM 46 CA GLU A 4 -1.132 10.179 -3.313 1.00 0.00 C ATOM 47 C GLU A 4 -0.070 10.231 -2.215 1.00 0.00 C ATOM 48 O GLU A 4 0.953 10.871 -2.356 1.00 0.00 O ATOM 49 CB GLU A 4 -2.239 11.188 -3.001 1.00 0.00 C ATOM 50 CG GLU A 4 -1.639 12.593 -2.924 1.00 0.00 C ATOM 51 CD GLU A 4 -2.762 13.631 -2.900 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.717 13.425 -2.169 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.648 14.614 -3.614 1.00 0.00 O ATOM 0 H GLU A 4 -2.401 8.596 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.679 10.426 -4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.008 11.151 -3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.722 10.935 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.024 12.688 -2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.987 12.768 -3.780 1.00 0.00 H new ATOM 60 N GLN A 5 -0.301 9.556 -1.121 1.00 0.00 N ATOM 61 CA GLN A 5 0.700 9.564 -0.018 1.00 0.00 C ATOM 62 C GLN A 5 1.980 8.884 -0.504 1.00 0.00 C ATOM 63 O GLN A 5 3.074 9.245 -0.115 1.00 0.00 O ATOM 64 CB GLN A 5 0.142 8.804 1.187 1.00 0.00 C ATOM 65 CG GLN A 5 -0.481 9.793 2.175 1.00 0.00 C ATOM 66 CD GLN A 5 -0.156 9.358 3.605 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.339 10.140 4.392 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.414 8.134 3.974 1.00 0.00 N ATOM 0 H GLN A 5 -1.138 9.001 -0.945 1.00 0.00 H new ATOM 0 HA GLN A 5 0.916 10.591 0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.606 8.082 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.938 8.240 1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.097 10.797 1.993 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.561 9.834 2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.830 7.479 3.312 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.200 7.832 4.925 1.00 0.00 H new ATOM 77 N CYS A 6 1.851 7.904 -1.357 1.00 0.00 N ATOM 78 CA CYS A 6 3.057 7.202 -1.877 1.00 0.00 C ATOM 79 C CYS A 6 3.622 7.987 -3.060 1.00 0.00 C ATOM 80 O CYS A 6 4.805 7.950 -3.338 1.00 0.00 O ATOM 81 CB CYS A 6 2.671 5.798 -2.346 1.00 0.00 C ATOM 82 SG CYS A 6 3.169 4.580 -1.104 1.00 0.00 S ATOM 0 H CYS A 6 0.961 7.559 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 6 3.805 7.129 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.595 5.743 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.152 5.577 -3.299 1.00 0.00 H new ATOM 87 N CYS A 7 2.781 8.695 -3.762 1.00 0.00 N ATOM 88 CA CYS A 7 3.264 9.480 -4.932 1.00 0.00 C ATOM 89 C CYS A 7 3.831 10.820 -4.453 1.00 0.00 C ATOM 90 O CYS A 7 4.740 11.367 -5.044 1.00 0.00 O ATOM 91 CB CYS A 7 2.093 9.747 -5.883 1.00 0.00 C ATOM 92 SG CYS A 7 2.078 8.531 -7.225 1.00 0.00 S ATOM 0 H CYS A 7 1.780 8.764 -3.576 1.00 0.00 H new ATOM 0 HA CYS A 7 4.041 8.916 -5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.153 9.703 -5.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.174 10.753 -6.296 1.00 0.00 H new ATOM 97 N THR A 8 3.289 11.359 -3.395 1.00 0.00 N ATOM 98 CA THR A 8 3.783 12.670 -2.888 1.00 0.00 C ATOM 99 C THR A 8 4.852 12.449 -1.815 1.00 0.00 C ATOM 100 O THR A 8 5.845 13.148 -1.762 1.00 0.00 O ATOM 101 CB THR A 8 2.605 13.450 -2.290 1.00 0.00 C ATOM 102 OG1 THR A 8 1.812 13.981 -3.342 1.00 0.00 O ATOM 103 CG2 THR A 8 3.126 14.595 -1.417 1.00 0.00 C ATOM 0 H THR A 8 2.525 10.947 -2.860 1.00 0.00 H new ATOM 0 HA THR A 8 4.222 13.235 -3.710 1.00 0.00 H new ATOM 0 HB THR A 8 2.003 12.779 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.057 14.479 -2.964 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.284 15.144 -0.996 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.734 14.189 -0.609 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.731 15.269 -2.024 1.00 0.00 H new ATOM 111 N SER A 9 4.659 11.489 -0.954 1.00 0.00 N ATOM 112 CA SER A 9 5.666 11.242 0.114 1.00 0.00 C ATOM 113 C SER A 9 6.399 9.927 -0.163 1.00 0.00 C ATOM 114 O SER A 9 6.109 9.228 -1.113 1.00 0.00 O ATOM 115 CB SER A 9 4.962 11.160 1.469 1.00 0.00 C ATOM 116 OG SER A 9 5.660 11.965 2.410 1.00 0.00 O ATOM 0 H SER A 9 3.851 10.867 -0.944 1.00 0.00 H new ATOM 0 HA SER A 9 6.387 12.060 0.128 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.930 11.500 1.377 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.928 10.126 1.812 1.00 0.00 H new ATOM 0 HG SER A 9 5.210 11.916 3.279 1.00 0.00 H new ATOM 122 N ILE A 10 7.352 9.591 0.663 1.00 0.00 N ATOM 123 CA ILE A 10 8.113 8.327 0.460 1.00 0.00 C ATOM 124 C ILE A 10 7.482 7.214 1.298 1.00 0.00 C ATOM 125 O ILE A 10 7.153 7.409 2.450 1.00 0.00 O ATOM 126 CB ILE A 10 9.560 8.540 0.908 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.268 9.479 -0.073 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.287 7.195 0.957 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.612 8.724 -1.356 1.00 0.00 C ATOM 0 H ILE A 10 7.637 10.141 1.473 1.00 0.00 H new ATOM 0 HA ILE A 10 8.089 8.047 -0.593 1.00 0.00 H new ATOM 0 HB ILE A 10 9.569 8.987 1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.627 10.331 -0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.176 9.876 0.381 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.318 7.350 1.276 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.784 6.535 1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.279 6.741 -0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.115 9.397 -2.050 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.269 7.887 -1.121 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.697 8.349 -1.814 1.00 0.00 H new ATOM 141 N CYS A 11 7.310 6.048 0.736 1.00 0.00 N ATOM 142 CA CYS A 11 6.700 4.937 1.526 1.00 0.00 C ATOM 143 C CYS A 11 7.518 3.660 1.335 1.00 0.00 C ATOM 144 O CYS A 11 7.865 3.288 0.232 1.00 0.00 O ATOM 145 CB CYS A 11 5.257 4.692 1.074 1.00 0.00 C ATOM 146 SG CYS A 11 5.095 5.034 -0.696 1.00 0.00 S ATOM 0 H CYS A 11 7.562 5.817 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 11 6.698 5.216 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.973 3.660 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.577 5.329 1.639 1.00 0.00 H new ATOM 151 N SER A 12 7.833 2.990 2.408 1.00 0.00 N ATOM 152 CA SER A 12 8.635 1.741 2.302 1.00 0.00 C ATOM 153 C SER A 12 7.718 0.518 2.407 1.00 0.00 C ATOM 154 O SER A 12 6.537 0.631 2.680 1.00 0.00 O ATOM 155 CB SER A 12 9.657 1.703 3.436 1.00 0.00 C ATOM 156 OG SER A 12 9.309 2.675 4.415 1.00 0.00 O ATOM 0 H SER A 12 7.568 3.255 3.357 1.00 0.00 H new ATOM 0 HA SER A 12 9.146 1.723 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.682 0.710 3.885 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.656 1.902 3.048 1.00 0.00 H new ATOM 0 HG SER A 12 9.962 2.652 5.145 1.00 0.00 H new ATOM 162 N LEU A 13 8.264 -0.649 2.180 1.00 0.00 N ATOM 163 CA LEU A 13 7.462 -1.899 2.253 1.00 0.00 C ATOM 164 C LEU A 13 6.428 -1.800 3.375 1.00 0.00 C ATOM 165 O LEU A 13 5.319 -2.284 3.256 1.00 0.00 O ATOM 166 CB LEU A 13 8.388 -3.082 2.522 1.00 0.00 C ATOM 167 CG LEU A 13 7.566 -4.368 2.574 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.807 -4.543 1.257 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.500 -5.558 2.782 1.00 0.00 C ATOM 0 H LEU A 13 9.247 -0.787 1.944 1.00 0.00 H new ATOM 0 HA LEU A 13 6.944 -2.043 1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.144 -3.152 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.917 -2.937 3.464 1.00 0.00 H new ATOM 0 HG LEU A 13 6.855 -4.312 3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.220 -5.461 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.142 -3.693 1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.518 -4.600 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.915 -6.477 2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.209 -5.612 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.043 -5.435 3.719 1.00 0.00 H new ATOM 181 N TYR A 14 6.779 -1.176 4.463 1.00 0.00 N ATOM 182 CA TYR A 14 5.812 -1.048 5.587 1.00 0.00 C ATOM 183 C TYR A 14 4.473 -0.552 5.042 1.00 0.00 C ATOM 184 O TYR A 14 3.476 -1.248 5.086 1.00 0.00 O ATOM 185 CB TYR A 14 6.350 -0.047 6.612 1.00 0.00 C ATOM 186 CG TYR A 14 7.422 -0.709 7.446 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.156 -1.923 8.093 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.684 -0.111 7.568 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.151 -2.537 8.865 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.678 -0.725 8.341 1.00 0.00 C ATOM 191 CZ TYR A 14 9.412 -1.939 8.988 1.00 0.00 C ATOM 192 OH TYR A 14 10.392 -2.545 9.749 1.00 0.00 O ATOM 0 H TYR A 14 7.692 -0.750 4.623 1.00 0.00 H new ATOM 0 HA TYR A 14 5.676 -2.017 6.067 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.757 0.827 6.104 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.541 0.305 7.252 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.185 -2.385 7.997 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.890 0.823 7.066 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.946 -3.472 9.366 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.649 -0.263 8.438 1.00 0.00 H new ATOM 0 HH TYR A 14 11.206 -2.000 9.728 1.00 0.00 H new ATOM 202 N GLN A 15 4.444 0.642 4.516 1.00 0.00 N ATOM 203 CA GLN A 15 3.173 1.180 3.960 1.00 0.00 C ATOM 204 C GLN A 15 2.570 0.138 3.024 1.00 0.00 C ATOM 205 O GLN A 15 1.377 -0.089 3.010 1.00 0.00 O ATOM 206 CB GLN A 15 3.459 2.466 3.180 1.00 0.00 C ATOM 207 CG GLN A 15 3.593 3.638 4.155 1.00 0.00 C ATOM 208 CD GLN A 15 4.843 3.445 5.015 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.928 3.832 4.627 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.738 2.856 6.175 1.00 0.00 N ATOM 0 H GLN A 15 5.247 1.268 4.448 1.00 0.00 H new ATOM 0 HA GLN A 15 2.476 1.401 4.769 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.375 2.356 2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.654 2.660 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.658 4.577 3.605 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.708 3.701 4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.828 2.531 6.501 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.566 2.721 6.755 1.00 0.00 H new ATOM 219 N LEU A 16 3.395 -0.499 2.243 1.00 0.00 N ATOM 220 CA LEU A 16 2.885 -1.533 1.300 1.00 0.00 C ATOM 221 C LEU A 16 2.217 -2.669 2.074 1.00 0.00 C ATOM 222 O LEU A 16 1.070 -3.001 1.851 1.00 0.00 O ATOM 223 CB LEU A 16 4.050 -2.096 0.507 1.00 0.00 C ATOM 224 CG LEU A 16 4.525 -1.042 -0.485 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.938 -0.603 -0.133 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.522 -1.636 -1.886 1.00 0.00 C ATOM 0 H LEU A 16 4.403 -0.348 2.216 1.00 0.00 H new ATOM 0 HA LEU A 16 2.155 -1.077 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.862 -2.376 1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.746 -3.000 -0.020 1.00 0.00 H new ATOM 0 HG LEU A 16 3.858 -0.181 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.273 0.151 -0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.948 -0.182 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.607 -1.463 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.861 -0.886 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.191 -2.496 -1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.512 -1.953 -2.145 1.00 0.00 H new ATOM 238 N GLU A 17 2.940 -3.277 2.972 1.00 0.00 N ATOM 239 CA GLU A 17 2.370 -4.409 3.759 1.00 0.00 C ATOM 240 C GLU A 17 1.002 -4.032 4.339 1.00 0.00 C ATOM 241 O GLU A 17 0.228 -4.887 4.717 1.00 0.00 O ATOM 242 CB GLU A 17 3.325 -4.760 4.901 1.00 0.00 C ATOM 243 CG GLU A 17 2.922 -6.103 5.513 1.00 0.00 C ATOM 244 CD GLU A 17 4.165 -6.806 6.059 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.016 -7.165 5.261 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.245 -6.975 7.264 1.00 0.00 O ATOM 0 H GLU A 17 3.906 -3.038 3.197 1.00 0.00 H new ATOM 0 HA GLU A 17 2.244 -5.267 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.349 -4.811 4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.300 -3.980 5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.198 -5.948 6.313 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.438 -6.727 4.761 1.00 0.00 H new ATOM 253 N ASN A 18 0.700 -2.768 4.429 1.00 0.00 N ATOM 254 CA ASN A 18 -0.616 -2.360 5.003 1.00 0.00 C ATOM 255 C ASN A 18 -1.682 -2.288 3.906 1.00 0.00 C ATOM 256 O ASN A 18 -2.750 -1.746 4.111 1.00 0.00 O ATOM 257 CB ASN A 18 -0.480 -0.990 5.669 1.00 0.00 C ATOM 258 CG ASN A 18 -1.215 -0.999 7.010 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.249 -1.622 7.144 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.721 -0.329 8.015 1.00 0.00 N ATOM 0 H ASN A 18 1.303 -2.001 4.132 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.920 -3.102 5.741 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.572 -0.751 5.821 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.893 -0.216 5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.203 -0.328 8.914 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.147 0.194 7.902 1.00 0.00 H new ATOM 267 N TYR A 19 -1.417 -2.828 2.749 1.00 0.00 N ATOM 268 CA TYR A 19 -2.442 -2.777 1.667 1.00 0.00 C ATOM 269 C TYR A 19 -2.513 -4.131 0.958 1.00 0.00 C ATOM 270 O TYR A 19 -2.513 -4.204 -0.255 1.00 0.00 O ATOM 271 CB TYR A 19 -2.073 -1.693 0.653 1.00 0.00 C ATOM 272 CG TYR A 19 -1.979 -0.360 1.354 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.143 0.292 1.783 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.727 0.224 1.576 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.052 1.529 2.436 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.635 1.460 2.230 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.798 2.114 2.659 1.00 0.00 C ATOM 278 OH TYR A 19 -1.708 3.331 3.302 1.00 0.00 O ATOM 0 H TYR A 19 -0.545 -3.298 2.506 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.412 -2.546 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.122 -1.934 0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.823 -1.649 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.109 -0.158 1.611 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.169 -0.278 1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.949 2.032 2.767 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.332 1.909 2.403 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.767 3.593 3.376 1.00 0.00 H new ATOM 288 N CYS A 20 -2.578 -5.203 1.699 1.00 0.00 N ATOM 289 CA CYS A 20 -2.650 -6.542 1.048 1.00 0.00 C ATOM 290 C CYS A 20 -3.073 -7.600 2.069 1.00 0.00 C ATOM 291 O CYS A 20 -2.958 -7.408 3.263 1.00 0.00 O ATOM 292 CB CYS A 20 -1.277 -6.903 0.479 1.00 0.00 C ATOM 293 SG CYS A 20 -1.352 -8.537 -0.295 1.00 0.00 S ATOM 0 H CYS A 20 -2.584 -5.211 2.719 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.385 -6.510 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.968 -6.157 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.530 -6.899 1.273 1.00 0.00 H new ATOM 298 N ASN A 21 -3.561 -8.720 1.604 1.00 0.00 N ATOM 299 CA ASN A 21 -3.988 -9.794 2.543 1.00 0.00 C ATOM 300 C ASN A 21 -2.857 -10.089 3.529 1.00 0.00 C ATOM 301 O ASN A 21 -1.729 -9.736 3.228 1.00 0.00 O ATOM 302 CB ASN A 21 -4.316 -11.061 1.749 1.00 0.00 C ATOM 303 CG ASN A 21 -5.686 -11.588 2.175 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.781 -12.466 3.010 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.762 -11.086 1.632 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.138 -10.663 4.568 1.00 0.00 O ATOM 0 H ASN A 21 -3.682 -8.936 0.614 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.872 -9.468 3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.314 -10.845 0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.553 -11.820 1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.681 -11.431 1.909 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.683 -10.349 0.931 1.00 0.00 H new ATOM 383 N HIS B 5 9.764 6.245 -4.074 1.00 0.00 N ATOM 384 CA HIS B 5 8.395 6.801 -4.253 1.00 0.00 C ATOM 385 C HIS B 5 7.522 5.754 -4.946 1.00 0.00 C ATOM 386 O HIS B 5 7.904 5.169 -5.940 1.00 0.00 O ATOM 387 CB HIS B 5 8.466 8.066 -5.113 1.00 0.00 C ATOM 388 CG HIS B 5 8.801 9.246 -4.243 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.938 9.683 -3.260 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.898 10.066 -4.216 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.523 10.738 -2.674 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.723 11.008 -3.226 1.00 0.00 N ATOM 0 HA HIS B 5 7.966 7.053 -3.283 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.221 7.948 -5.891 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.513 8.230 -5.616 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.030 9.282 -3.024 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.758 9.987 -4.864 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.087 11.301 -1.862 1.00 0.00 H new ATOM 400 N LEU B 6 6.354 5.508 -4.424 1.00 0.00 N ATOM 401 CA LEU B 6 5.455 4.496 -5.039 1.00 0.00 C ATOM 402 C LEU B 6 4.390 5.212 -5.870 1.00 0.00 C ATOM 403 O LEU B 6 3.550 5.915 -5.344 1.00 0.00 O ATOM 404 CB LEU B 6 4.796 3.686 -3.923 1.00 0.00 C ATOM 405 CG LEU B 6 5.090 2.199 -4.128 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.591 1.997 -4.345 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.648 1.415 -2.889 1.00 0.00 C ATOM 0 H LEU B 6 5.982 5.968 -3.593 1.00 0.00 H new ATOM 0 HA LEU B 6 6.020 3.827 -5.688 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.172 4.011 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.720 3.858 -3.922 1.00 0.00 H new ATOM 0 HG LEU B 6 4.545 1.841 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.798 0.937 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.909 2.554 -5.227 1.00 0.00 H new ATOM 0 HD13 LEU B 6 7.136 2.357 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.857 0.355 -3.035 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.193 1.776 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.578 1.555 -2.732 1.00 0.00 H new ATOM 419 N CYS B 7 4.422 5.055 -7.167 1.00 0.00 N ATOM 420 CA CYS B 7 3.414 5.752 -8.013 1.00 0.00 C ATOM 421 C CYS B 7 2.771 4.779 -9.013 1.00 0.00 C ATOM 422 O CYS B 7 3.443 4.018 -9.678 1.00 0.00 O ATOM 423 CB CYS B 7 4.096 6.883 -8.791 1.00 0.00 C ATOM 424 SG CYS B 7 3.995 8.433 -7.857 1.00 0.00 S ATOM 0 H CYS B 7 5.096 4.480 -7.672 1.00 0.00 H new ATOM 0 HA CYS B 7 2.638 6.153 -7.361 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.140 6.629 -8.977 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.619 7.004 -9.764 1.00 0.00 H new ATOM 429 N GLY B 8 1.467 4.839 -9.129 1.00 0.00 N ATOM 430 CA GLY B 8 0.715 3.969 -10.092 1.00 0.00 C ATOM 431 C GLY B 8 1.427 2.633 -10.331 1.00 0.00 C ATOM 432 O GLY B 8 1.593 1.835 -9.431 1.00 0.00 O ATOM 0 H GLY B 8 0.877 5.469 -8.585 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.287 3.782 -9.706 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.599 4.493 -11.041 1.00 0.00 H new ATOM 436 N SER B 9 1.822 2.383 -11.556 1.00 0.00 N ATOM 437 CA SER B 9 2.504 1.096 -11.897 1.00 0.00 C ATOM 438 C SER B 9 3.423 0.663 -10.754 1.00 0.00 C ATOM 439 O SER B 9 3.178 -0.327 -10.093 1.00 0.00 O ATOM 440 CB SER B 9 3.330 1.284 -13.171 1.00 0.00 C ATOM 441 OG SER B 9 4.437 2.129 -12.893 1.00 0.00 O ATOM 0 H SER B 9 1.700 3.022 -12.341 1.00 0.00 H new ATOM 0 HA SER B 9 1.750 0.325 -12.054 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.678 0.319 -13.538 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.713 1.720 -13.957 1.00 0.00 H new ATOM 0 HG SER B 9 4.969 2.250 -13.707 1.00 0.00 H new ATOM 447 N ASP B 10 4.478 1.391 -10.515 1.00 0.00 N ATOM 448 CA ASP B 10 5.405 1.012 -9.412 1.00 0.00 C ATOM 449 C ASP B 10 4.586 0.651 -8.180 1.00 0.00 C ATOM 450 O ASP B 10 4.960 -0.193 -7.391 1.00 0.00 O ATOM 451 CB ASP B 10 6.315 2.197 -9.086 1.00 0.00 C ATOM 452 CG ASP B 10 7.166 2.539 -10.311 1.00 0.00 C ATOM 453 OD1 ASP B 10 6.621 3.100 -11.248 1.00 0.00 O ATOM 454 OD2 ASP B 10 8.347 2.233 -10.292 1.00 0.00 O ATOM 0 H ASP B 10 4.738 2.230 -11.034 1.00 0.00 H new ATOM 0 HA ASP B 10 6.013 0.160 -9.715 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.716 3.060 -8.794 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.958 1.954 -8.240 1.00 0.00 H new ATOM 459 N LEU B 11 3.467 1.288 -8.015 1.00 0.00 N ATOM 460 CA LEU B 11 2.605 0.996 -6.842 1.00 0.00 C ATOM 461 C LEU B 11 2.126 -0.451 -6.930 1.00 0.00 C ATOM 462 O LEU B 11 2.297 -1.227 -6.011 1.00 0.00 O ATOM 463 CB LEU B 11 1.413 1.957 -6.867 1.00 0.00 C ATOM 464 CG LEU B 11 0.839 2.218 -5.461 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.942 2.243 -4.403 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.145 3.578 -5.467 1.00 0.00 C ATOM 0 H LEU B 11 3.109 2.004 -8.647 1.00 0.00 H new ATOM 0 HA LEU B 11 3.156 1.129 -5.911 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.722 2.903 -7.312 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.631 1.545 -7.505 1.00 0.00 H new ATOM 0 HG LEU B 11 0.143 1.415 -5.217 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.502 2.429 -3.423 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.458 1.283 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.654 3.035 -4.638 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.268 3.780 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.866 4.354 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.660 3.573 -6.202 1.00 0.00 H new ATOM 478 N ALA B 12 1.548 -0.830 -8.035 1.00 0.00 N ATOM 479 CA ALA B 12 1.091 -2.237 -8.171 1.00 0.00 C ATOM 480 C ALA B 12 2.315 -3.118 -8.383 1.00 0.00 C ATOM 481 O ALA B 12 2.432 -4.176 -7.805 1.00 0.00 O ATOM 482 CB ALA B 12 0.151 -2.375 -9.368 1.00 0.00 C ATOM 0 H ALA B 12 1.374 -0.231 -8.842 1.00 0.00 H new ATOM 0 HA ALA B 12 0.554 -2.538 -7.272 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -0.176 -3.411 -9.456 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.717 -1.731 -9.225 1.00 0.00 H new ATOM 0 HB3 ALA B 12 0.675 -2.081 -10.278 1.00 0.00 H new ATOM 488 N GLU B 13 3.240 -2.678 -9.202 1.00 0.00 N ATOM 489 CA GLU B 13 4.465 -3.487 -9.438 1.00 0.00 C ATOM 490 C GLU B 13 5.190 -3.666 -8.110 1.00 0.00 C ATOM 491 O GLU B 13 5.729 -4.716 -7.822 1.00 0.00 O ATOM 492 CB GLU B 13 5.378 -2.763 -10.429 1.00 0.00 C ATOM 493 CG GLU B 13 4.923 -3.070 -11.858 1.00 0.00 C ATOM 494 CD GLU B 13 5.935 -2.493 -12.848 1.00 0.00 C ATOM 495 OE1 GLU B 13 5.972 -1.282 -12.987 1.00 0.00 O ATOM 496 OE2 GLU B 13 6.657 -3.271 -13.450 1.00 0.00 O ATOM 0 H GLU B 13 3.195 -1.796 -9.713 1.00 0.00 H new ATOM 0 HA GLU B 13 4.196 -4.459 -9.851 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.348 -1.688 -10.249 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.411 -3.081 -10.288 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.833 -4.147 -11.999 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.937 -2.641 -12.038 1.00 0.00 H new ATOM 503 N ALA B 14 5.190 -2.655 -7.287 1.00 0.00 N ATOM 504 CA ALA B 14 5.862 -2.785 -5.968 1.00 0.00 C ATOM 505 C ALA B 14 5.097 -3.817 -5.150 1.00 0.00 C ATOM 506 O ALA B 14 5.670 -4.731 -4.592 1.00 0.00 O ATOM 507 CB ALA B 14 5.847 -1.438 -5.245 1.00 0.00 C ATOM 0 H ALA B 14 4.756 -1.750 -7.470 1.00 0.00 H new ATOM 0 HA ALA B 14 6.898 -3.098 -6.100 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.341 -1.538 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.373 -0.697 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.816 -1.117 -5.094 1.00 0.00 H new ATOM 513 N LEU B 15 3.797 -3.697 -5.096 1.00 0.00 N ATOM 514 CA LEU B 15 3.005 -4.694 -4.334 1.00 0.00 C ATOM 515 C LEU B 15 3.078 -6.026 -5.083 1.00 0.00 C ATOM 516 O LEU B 15 2.995 -7.091 -4.506 1.00 0.00 O ATOM 517 CB LEU B 15 1.546 -4.240 -4.242 1.00 0.00 C ATOM 518 CG LEU B 15 1.413 -3.158 -3.171 1.00 0.00 C ATOM 519 CD1 LEU B 15 0.141 -2.348 -3.425 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.328 -3.815 -1.792 1.00 0.00 C ATOM 0 H LEU B 15 3.257 -2.957 -5.544 1.00 0.00 H new ATOM 0 HA LEU B 15 3.403 -4.799 -3.325 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.213 -3.855 -5.206 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.905 -5.088 -3.999 1.00 0.00 H new ATOM 0 HG LEU B 15 2.281 -2.499 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.043 -1.575 -2.662 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.197 -1.882 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.725 -3.009 -3.385 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.233 -3.044 -1.027 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.459 -4.472 -1.755 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.231 -4.397 -1.610 1.00 0.00 H new ATOM 532 N TYR B 16 3.241 -5.957 -6.379 1.00 0.00 N ATOM 533 CA TYR B 16 3.334 -7.194 -7.207 1.00 0.00 C ATOM 534 C TYR B 16 4.581 -7.965 -6.802 1.00 0.00 C ATOM 535 O TYR B 16 4.722 -9.140 -7.078 1.00 0.00 O ATOM 536 CB TYR B 16 3.477 -6.793 -8.684 1.00 0.00 C ATOM 537 CG TYR B 16 2.470 -7.489 -9.583 1.00 0.00 C ATOM 538 CD1 TYR B 16 1.388 -8.218 -9.060 1.00 0.00 C ATOM 539 CD2 TYR B 16 2.629 -7.381 -10.971 1.00 0.00 C ATOM 540 CE1 TYR B 16 0.475 -8.834 -9.926 1.00 0.00 C ATOM 541 CE2 TYR B 16 1.714 -7.997 -11.835 1.00 0.00 C ATOM 542 CZ TYR B 16 0.637 -8.723 -11.313 1.00 0.00 C ATOM 543 OH TYR B 16 -0.265 -9.330 -12.163 1.00 0.00 O ATOM 0 H TYR B 16 3.314 -5.085 -6.904 1.00 0.00 H new ATOM 0 HA TYR B 16 2.443 -7.805 -7.061 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.355 -5.714 -8.776 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.485 -7.030 -9.024 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.260 -8.303 -7.991 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.459 -6.821 -11.376 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.355 -9.395 -9.523 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.840 -7.912 -12.904 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.008 -9.154 -13.092 1.00 0.00 H new ATOM 553 N LEU B 17 5.504 -7.297 -6.180 1.00 0.00 N ATOM 554 CA LEU B 17 6.762 -7.953 -5.787 1.00 0.00 C ATOM 555 C LEU B 17 6.757 -8.227 -4.279 1.00 0.00 C ATOM 556 O LEU B 17 7.636 -8.879 -3.753 1.00 0.00 O ATOM 557 CB LEU B 17 7.888 -7.005 -6.165 1.00 0.00 C ATOM 558 CG LEU B 17 9.238 -7.610 -5.825 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.236 -9.125 -6.072 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.282 -6.969 -6.725 1.00 0.00 C ATOM 0 H LEU B 17 5.434 -6.312 -5.926 1.00 0.00 H new ATOM 0 HA LEU B 17 6.888 -8.911 -6.291 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.841 -6.784 -7.231 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.765 -6.059 -5.638 1.00 0.00 H new ATOM 0 HG LEU B 17 9.458 -7.430 -4.773 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.214 -9.536 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.475 -9.594 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.018 -9.322 -7.122 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.263 -7.388 -6.500 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.034 -7.166 -7.768 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.299 -5.893 -6.553 1.00 0.00 H new ATOM 572 N VAL B 18 5.769 -7.743 -3.575 1.00 0.00 N ATOM 573 CA VAL B 18 5.717 -7.992 -2.107 1.00 0.00 C ATOM 574 C VAL B 18 4.659 -9.056 -1.806 1.00 0.00 C ATOM 575 O VAL B 18 4.894 -9.988 -1.063 1.00 0.00 O ATOM 576 CB VAL B 18 5.367 -6.689 -1.375 1.00 0.00 C ATOM 577 CG1 VAL B 18 6.041 -5.523 -2.082 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.851 -6.464 -1.373 1.00 0.00 C ATOM 0 H VAL B 18 5.000 -7.189 -3.951 1.00 0.00 H new ATOM 0 HA VAL B 18 6.690 -8.345 -1.764 1.00 0.00 H new ATOM 0 HB VAL B 18 5.715 -6.760 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.796 -4.594 -1.567 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.121 -5.668 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.689 -5.470 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.622 -5.536 -0.850 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.491 -6.400 -2.400 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.360 -7.296 -0.868 1.00 0.00 H new ATOM 588 N CYS B 19 3.493 -8.914 -2.372 1.00 0.00 N ATOM 589 CA CYS B 19 2.416 -9.903 -2.112 1.00 0.00 C ATOM 590 C CYS B 19 2.327 -10.895 -3.274 1.00 0.00 C ATOM 591 O CYS B 19 2.211 -12.088 -3.076 1.00 0.00 O ATOM 592 CB CYS B 19 1.083 -9.169 -1.970 1.00 0.00 C ATOM 593 SG CYS B 19 0.552 -9.207 -0.240 1.00 0.00 S ATOM 0 H CYS B 19 3.241 -8.154 -3.004 1.00 0.00 H new ATOM 0 HA CYS B 19 2.640 -10.446 -1.194 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.186 -8.138 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.329 -9.637 -2.603 1.00 0.00 H new ATOM 598 N GLY B 20 2.372 -10.412 -4.486 1.00 0.00 N ATOM 599 CA GLY B 20 2.280 -11.332 -5.655 1.00 0.00 C ATOM 600 C GLY B 20 0.856 -11.883 -5.750 1.00 0.00 C ATOM 601 O GLY B 20 -0.107 -11.142 -5.776 1.00 0.00 O ATOM 0 H GLY B 20 2.468 -9.423 -4.717 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.540 -10.802 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.993 -12.150 -5.547 1.00 0.00 H new ATOM 605 N GLU B 21 0.713 -13.179 -5.792 1.00 0.00 N ATOM 606 CA GLU B 21 -0.652 -13.775 -5.876 1.00 0.00 C ATOM 607 C GLU B 21 -1.400 -13.525 -4.563 1.00 0.00 C ATOM 608 O GLU B 21 -2.577 -13.805 -4.443 1.00 0.00 O ATOM 609 CB GLU B 21 -0.549 -15.285 -6.128 1.00 0.00 C ATOM 610 CG GLU B 21 0.627 -15.875 -5.340 1.00 0.00 C ATOM 611 CD GLU B 21 0.610 -15.346 -3.904 1.00 0.00 C ATOM 612 OE1 GLU B 21 -0.399 -15.524 -3.241 1.00 0.00 O ATOM 613 OE2 GLU B 21 1.604 -14.773 -3.494 1.00 0.00 O ATOM 0 H GLU B 21 1.480 -13.851 -5.772 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.195 -13.312 -6.700 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -1.477 -15.775 -5.832 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.414 -15.475 -7.193 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.564 -16.963 -5.337 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.568 -15.612 -5.823 1.00 0.00 H new ATOM 620 N ARG B 22 -0.723 -12.999 -3.576 1.00 0.00 N ATOM 621 CA ARG B 22 -1.386 -12.729 -2.270 1.00 0.00 C ATOM 622 C ARG B 22 -2.549 -11.756 -2.474 1.00 0.00 C ATOM 623 O ARG B 22 -3.387 -11.588 -1.610 1.00 0.00 O ATOM 624 CB ARG B 22 -0.369 -12.107 -1.310 1.00 0.00 C ATOM 625 CG ARG B 22 0.592 -13.185 -0.803 1.00 0.00 C ATOM 626 CD ARG B 22 -0.196 -14.293 -0.099 1.00 0.00 C ATOM 627 NE ARG B 22 -1.101 -13.694 0.922 1.00 0.00 N ATOM 628 CZ ARG B 22 -1.847 -14.466 1.661 1.00 0.00 C ATOM 629 NH1 ARG B 22 -2.783 -15.190 1.109 1.00 0.00 N ATOM 630 NH2 ARG B 22 -1.659 -14.515 2.951 1.00 0.00 N ATOM 0 H ARG B 22 0.264 -12.745 -3.620 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.765 -13.663 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.188 -11.319 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.885 -11.643 -0.470 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.158 -13.602 -1.636 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.315 -12.746 -0.115 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.777 -14.858 -0.827 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.490 -14.995 0.376 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.137 -12.682 1.042 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.930 -15.151 0.100 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.367 -15.795 1.686 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.928 -13.949 3.382 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.243 -15.119 3.529 1.00 0.00 H new ATOM 644 N GLY B 23 -2.606 -11.113 -3.606 1.00 0.00 N ATOM 645 CA GLY B 23 -3.714 -10.150 -3.858 1.00 0.00 C ATOM 646 C GLY B 23 -3.581 -8.958 -2.909 1.00 0.00 C ATOM 647 O GLY B 23 -3.780 -9.077 -1.714 1.00 0.00 O ATOM 0 H GLY B 23 -1.934 -11.212 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.685 -9.809 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.676 -10.640 -3.710 1.00 0.00 H new ATOM 651 N PHE B 24 -3.241 -7.810 -3.427 1.00 0.00 N ATOM 652 CA PHE B 24 -3.093 -6.616 -2.550 1.00 0.00 C ATOM 653 C PHE B 24 -4.078 -5.532 -2.986 1.00 0.00 C ATOM 654 O PHE B 24 -4.231 -5.252 -4.158 1.00 0.00 O ATOM 655 CB PHE B 24 -1.665 -6.079 -2.647 1.00 0.00 C ATOM 656 CG PHE B 24 -1.258 -5.993 -4.098 1.00 0.00 C ATOM 657 CD1 PHE B 24 -1.555 -4.845 -4.843 1.00 0.00 C ATOM 658 CD2 PHE B 24 -0.586 -7.065 -4.698 1.00 0.00 C ATOM 659 CE1 PHE B 24 -1.178 -4.767 -6.191 1.00 0.00 C ATOM 660 CE2 PHE B 24 -0.209 -6.988 -6.044 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.504 -5.840 -6.791 1.00 0.00 C ATOM 0 H PHE B 24 -3.060 -7.648 -4.418 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.302 -6.900 -1.519 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.602 -5.095 -2.182 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.982 -6.732 -2.104 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.075 -4.020 -4.379 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.359 -7.950 -4.123 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.406 -3.882 -6.766 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.310 -7.814 -6.507 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.212 -5.782 -7.829 1.00 0.00 H new ATOM 671 N PHE B 25 -4.747 -4.918 -2.050 1.00 0.00 N ATOM 672 CA PHE B 25 -5.720 -3.852 -2.413 1.00 0.00 C ATOM 673 C PHE B 25 -5.079 -2.481 -2.194 1.00 0.00 C ATOM 674 O PHE B 25 -4.725 -2.119 -1.089 1.00 0.00 O ATOM 675 CB PHE B 25 -6.973 -3.981 -1.546 1.00 0.00 C ATOM 676 CG PHE B 25 -6.600 -3.839 -0.090 1.00 0.00 C ATOM 677 CD1 PHE B 25 -6.143 -4.952 0.630 1.00 0.00 C ATOM 678 CD2 PHE B 25 -6.712 -2.595 0.543 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.801 -4.819 1.983 1.00 0.00 C ATOM 680 CE2 PHE B 25 -6.370 -2.461 1.894 1.00 0.00 C ATOM 681 CZ PHE B 25 -5.914 -3.573 2.614 1.00 0.00 C ATOM 0 H PHE B 25 -4.662 -5.108 -1.052 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.999 -3.957 -3.461 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.698 -3.216 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.448 -4.947 -1.717 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.054 -5.912 0.142 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.063 -1.737 -0.012 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.451 -5.676 2.539 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.458 -1.501 2.381 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.649 -3.470 3.656 1.00 0.00 H new