USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 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 73:sc= 0.0801 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.966 K(o=-0.89,f=-5.9!) USER MOD Single : A 5 GLN : amide:sc= -1.37 K(o=-1.4,f=-5.1!) 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 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.37 K(o=-0.37,f=-3.9!) USER MOD Single : B 5 HIS : no HD1:sc= -4.14! C(o=-4.1!,f=-5.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0804 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.465 6.357 -0.718 1.00 0.00 N ATOM 11 CA ILE A 2 -2.057 5.896 -0.861 1.00 0.00 C ATOM 12 C ILE A 2 -1.564 6.298 -2.249 1.00 0.00 C ATOM 13 O ILE A 2 -0.418 6.643 -2.445 1.00 0.00 O ATOM 14 CB ILE A 2 -1.999 4.371 -0.714 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.537 3.915 -0.594 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.641 3.722 -1.941 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.442 2.406 -0.830 1.00 0.00 C ATOM 0 HA ILE A 2 -1.430 6.348 -0.093 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.540 4.072 0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.079 4.445 -1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.149 4.163 0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.602 2.637 -1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.680 4.042 -2.020 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.099 4.023 -2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.597 2.089 -0.744 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.044 1.883 -0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.812 2.170 -1.828 1.00 0.00 H new ATOM 29 N VAL A 3 -2.440 6.256 -3.210 1.00 0.00 N ATOM 30 CA VAL A 3 -2.057 6.629 -4.597 1.00 0.00 C ATOM 31 C VAL A 3 -1.497 8.055 -4.626 1.00 0.00 C ATOM 32 O VAL A 3 -0.681 8.392 -5.460 1.00 0.00 O ATOM 33 CB VAL A 3 -3.295 6.550 -5.488 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.884 6.733 -6.945 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.964 5.185 -5.319 1.00 0.00 C ATOM 0 H VAL A 3 -3.414 5.977 -3.093 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.290 5.944 -4.958 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.995 7.335 -5.203 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.767 6.677 -7.582 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.408 7.706 -7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.183 5.947 -7.227 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.847 5.131 -5.956 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.264 4.399 -5.602 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.259 5.051 -4.278 1.00 0.00 H new ATOM 45 N GLU A 4 -1.931 8.899 -3.729 1.00 0.00 N ATOM 46 CA GLU A 4 -1.423 10.302 -3.720 1.00 0.00 C ATOM 47 C GLU A 4 -0.333 10.451 -2.657 1.00 0.00 C ATOM 48 O GLU A 4 0.619 11.188 -2.828 1.00 0.00 O ATOM 49 CB GLU A 4 -2.574 11.258 -3.399 1.00 0.00 C ATOM 50 CG GLU A 4 -2.043 12.692 -3.320 1.00 0.00 C ATOM 51 CD GLU A 4 -3.209 13.677 -3.429 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.219 13.442 -2.784 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.074 14.647 -4.155 1.00 0.00 O ATOM 0 H GLU A 4 -2.614 8.679 -3.004 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.009 10.540 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.345 11.186 -4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.039 10.979 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.513 12.843 -2.380 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.327 12.870 -4.122 1.00 0.00 H new ATOM 60 N GLN A 5 -0.469 9.766 -1.557 1.00 0.00 N ATOM 61 CA GLN A 5 0.554 9.877 -0.479 1.00 0.00 C ATOM 62 C GLN A 5 1.811 9.092 -0.865 1.00 0.00 C ATOM 63 O GLN A 5 2.917 9.582 -0.750 1.00 0.00 O ATOM 64 CB GLN A 5 -0.019 9.311 0.822 1.00 0.00 C ATOM 65 CG GLN A 5 0.463 10.157 2.002 1.00 0.00 C ATOM 66 CD GLN A 5 1.531 9.385 2.779 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.690 9.399 2.416 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.186 8.708 3.839 1.00 0.00 N ATOM 0 H GLN A 5 -1.244 9.134 -1.357 1.00 0.00 H new ATOM 0 HA GLN A 5 0.817 10.926 -0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.108 9.310 0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.296 8.275 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.871 11.102 1.643 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.375 10.399 2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.212 8.697 4.143 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.890 8.189 4.364 1.00 0.00 H new ATOM 77 N CYS A 6 1.655 7.878 -1.315 1.00 0.00 N ATOM 78 CA CYS A 6 2.849 7.072 -1.698 1.00 0.00 C ATOM 79 C CYS A 6 3.538 7.713 -2.904 1.00 0.00 C ATOM 80 O CYS A 6 4.745 7.679 -3.029 1.00 0.00 O ATOM 81 CB CYS A 6 2.416 5.651 -2.062 1.00 0.00 C ATOM 82 SG CYS A 6 3.005 4.490 -0.806 1.00 0.00 S ATOM 0 H CYS A 6 0.756 7.410 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 6 3.542 7.038 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.330 5.600 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.816 5.378 -3.039 1.00 0.00 H new ATOM 87 N CYS A 7 2.782 8.293 -3.795 1.00 0.00 N ATOM 88 CA CYS A 7 3.403 8.927 -4.992 1.00 0.00 C ATOM 89 C CYS A 7 4.017 10.271 -4.601 1.00 0.00 C ATOM 90 O CYS A 7 5.047 10.665 -5.111 1.00 0.00 O ATOM 91 CB CYS A 7 2.338 9.143 -6.070 1.00 0.00 C ATOM 92 SG CYS A 7 3.137 9.601 -7.628 1.00 0.00 S ATOM 0 H CYS A 7 1.765 8.355 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 7 4.184 8.274 -5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.752 8.234 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.646 9.926 -5.760 1.00 0.00 H new ATOM 97 N THR A 8 3.398 10.978 -3.697 1.00 0.00 N ATOM 98 CA THR A 8 3.953 12.293 -3.273 1.00 0.00 C ATOM 99 C THR A 8 4.928 12.080 -2.115 1.00 0.00 C ATOM 100 O THR A 8 5.812 12.879 -1.878 1.00 0.00 O ATOM 101 CB THR A 8 2.813 13.207 -2.816 1.00 0.00 C ATOM 102 OG1 THR A 8 3.303 14.532 -2.671 1.00 0.00 O ATOM 103 CG2 THR A 8 2.268 12.713 -1.475 1.00 0.00 C ATOM 0 H THR A 8 2.532 10.702 -3.234 1.00 0.00 H new ATOM 0 HA THR A 8 4.474 12.755 -4.111 1.00 0.00 H new ATOM 0 HB THR A 8 2.014 13.193 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.575 15.120 -2.380 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.456 13.364 -1.150 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.894 11.695 -1.587 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.065 12.727 -0.731 1.00 0.00 H new ATOM 111 N SER A 9 4.772 11.008 -1.390 1.00 0.00 N ATOM 112 CA SER A 9 5.687 10.744 -0.245 1.00 0.00 C ATOM 113 C SER A 9 6.410 9.412 -0.458 1.00 0.00 C ATOM 114 O SER A 9 6.132 8.684 -1.390 1.00 0.00 O ATOM 115 CB SER A 9 4.874 10.681 1.048 1.00 0.00 C ATOM 116 OG SER A 9 5.685 11.117 2.132 1.00 0.00 O ATOM 0 H SER A 9 4.050 10.303 -1.541 1.00 0.00 H new ATOM 0 HA SER A 9 6.423 11.546 -0.177 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.988 11.310 0.965 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.527 9.663 1.224 1.00 0.00 H new ATOM 0 HG SER A 9 5.167 11.080 2.963 1.00 0.00 H new ATOM 122 N ILE A 10 7.338 9.090 0.401 1.00 0.00 N ATOM 123 CA ILE A 10 8.085 7.809 0.258 1.00 0.00 C ATOM 124 C ILE A 10 7.426 6.734 1.123 1.00 0.00 C ATOM 125 O ILE A 10 6.947 7.011 2.205 1.00 0.00 O ATOM 126 CB ILE A 10 9.523 8.011 0.735 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.223 9.031 -0.161 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.269 6.680 0.678 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.249 8.511 -1.596 1.00 0.00 C ATOM 0 H ILE A 10 7.612 9.662 1.200 1.00 0.00 H new ATOM 0 HA ILE A 10 8.076 7.499 -0.787 1.00 0.00 H new ATOM 0 HB ILE A 10 9.516 8.379 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.702 9.987 -0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.239 9.206 0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.295 6.823 1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.771 5.956 1.322 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.275 6.310 -0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.748 9.237 -2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.789 7.565 -1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.228 8.359 -1.946 1.00 0.00 H new ATOM 141 N CYS A 11 7.404 5.508 0.673 1.00 0.00 N ATOM 142 CA CYS A 11 6.778 4.437 1.506 1.00 0.00 C ATOM 143 C CYS A 11 7.668 3.194 1.509 1.00 0.00 C ATOM 144 O CYS A 11 8.152 2.759 0.483 1.00 0.00 O ATOM 145 CB CYS A 11 5.383 4.048 0.983 1.00 0.00 C ATOM 146 SG CYS A 11 4.935 5.000 -0.493 1.00 0.00 S ATOM 0 H CYS A 11 7.786 5.203 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 11 6.671 4.831 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.365 2.983 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.641 4.216 1.764 1.00 0.00 H new ATOM 151 N SER A 12 7.880 2.618 2.661 1.00 0.00 N ATOM 152 CA SER A 12 8.730 1.401 2.746 1.00 0.00 C ATOM 153 C SER A 12 7.834 0.161 2.808 1.00 0.00 C ATOM 154 O SER A 12 6.659 0.251 3.106 1.00 0.00 O ATOM 155 CB SER A 12 9.585 1.472 4.012 1.00 0.00 C ATOM 156 OG SER A 12 9.118 2.535 4.833 1.00 0.00 O ATOM 0 H SER A 12 7.498 2.941 3.550 1.00 0.00 H new ATOM 0 HA SER A 12 9.376 1.342 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.532 0.528 4.554 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.631 1.631 3.750 1.00 0.00 H new ATOM 0 HG SER A 12 8.265 2.281 5.243 1.00 0.00 H new ATOM 162 N LEU A 13 8.383 -0.990 2.514 1.00 0.00 N ATOM 163 CA LEU A 13 7.583 -2.249 2.539 1.00 0.00 C ATOM 164 C LEU A 13 6.533 -2.198 3.649 1.00 0.00 C ATOM 165 O LEU A 13 5.454 -2.740 3.520 1.00 0.00 O ATOM 166 CB LEU A 13 8.507 -3.443 2.777 1.00 0.00 C ATOM 167 CG LEU A 13 7.683 -4.731 2.814 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.506 -5.876 2.220 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.322 -5.067 4.264 1.00 0.00 C ATOM 0 H LEU A 13 9.362 -1.111 2.255 1.00 0.00 H new ATOM 0 HA LEU A 13 7.079 -2.356 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.255 -3.500 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.046 -3.317 3.716 1.00 0.00 H new ATOM 0 HG LEU A 13 6.770 -4.595 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.921 -6.796 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.767 -5.640 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.417 -6.010 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.735 -5.985 4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.235 -5.204 4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.739 -4.252 4.692 1.00 0.00 H new ATOM 181 N TYR A 14 6.836 -1.550 4.737 1.00 0.00 N ATOM 182 CA TYR A 14 5.849 -1.468 5.848 1.00 0.00 C ATOM 183 C TYR A 14 4.525 -0.923 5.307 1.00 0.00 C ATOM 184 O TYR A 14 3.522 -1.611 5.287 1.00 0.00 O ATOM 185 CB TYR A 14 6.382 -0.535 6.938 1.00 0.00 C ATOM 186 CG TYR A 14 6.382 -1.256 8.265 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.349 -2.236 8.529 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.417 -0.945 9.233 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.350 -2.905 9.761 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.419 -1.613 10.464 1.00 0.00 C ATOM 191 CZ TYR A 14 6.385 -2.593 10.728 1.00 0.00 C ATOM 192 OH TYR A 14 6.389 -3.251 11.941 1.00 0.00 O ATOM 0 H TYR A 14 7.722 -1.074 4.905 1.00 0.00 H new ATOM 0 HA TYR A 14 5.690 -2.460 6.270 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.392 -0.209 6.690 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.764 0.360 6.999 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.093 -2.476 7.784 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.672 -0.190 9.030 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.094 -3.661 9.965 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.676 -1.373 11.210 1.00 0.00 H new ATOM 0 HH TYR A 14 5.655 -2.916 12.497 1.00 0.00 H new ATOM 202 N GLN A 15 4.514 0.302 4.856 1.00 0.00 N ATOM 203 CA GLN A 15 3.258 0.881 4.311 1.00 0.00 C ATOM 204 C GLN A 15 2.677 -0.089 3.286 1.00 0.00 C ATOM 205 O GLN A 15 1.481 -0.299 3.219 1.00 0.00 O ATOM 206 CB GLN A 15 3.561 2.223 3.643 1.00 0.00 C ATOM 207 CG GLN A 15 3.561 3.326 4.703 1.00 0.00 C ATOM 208 CD GLN A 15 4.996 3.592 5.160 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.830 4.004 4.376 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.324 3.371 6.404 1.00 0.00 N ATOM 0 H GLN A 15 5.322 0.925 4.842 1.00 0.00 H new ATOM 0 HA GLN A 15 2.540 1.041 5.115 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.529 2.183 3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.815 2.438 2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.123 4.237 4.296 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.946 3.029 5.553 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.625 3.026 7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.279 3.544 6.718 1.00 0.00 H new ATOM 219 N LEU A 16 3.520 -0.689 2.494 1.00 0.00 N ATOM 220 CA LEU A 16 3.023 -1.659 1.477 1.00 0.00 C ATOM 221 C LEU A 16 2.299 -2.804 2.184 1.00 0.00 C ATOM 222 O LEU A 16 1.140 -3.071 1.936 1.00 0.00 O ATOM 223 CB LEU A 16 4.199 -2.225 0.701 1.00 0.00 C ATOM 224 CG LEU A 16 4.734 -1.148 -0.234 1.00 0.00 C ATOM 225 CD1 LEU A 16 6.169 -0.808 0.143 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.698 -1.664 -1.665 1.00 0.00 C ATOM 0 H LEU A 16 4.531 -0.551 2.506 1.00 0.00 H new ATOM 0 HA LEU A 16 2.341 -1.152 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.981 -2.552 1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.888 -3.100 0.130 1.00 0.00 H new ATOM 0 HG LEU A 16 4.117 -0.254 -0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.549 -0.037 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.199 -0.442 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.789 -1.701 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.080 -0.897 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.317 -2.558 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.671 -1.908 -1.938 1.00 0.00 H new ATOM 238 N GLU A 17 2.983 -3.485 3.063 1.00 0.00 N ATOM 239 CA GLU A 17 2.348 -4.621 3.794 1.00 0.00 C ATOM 240 C GLU A 17 1.014 -4.178 4.399 1.00 0.00 C ATOM 241 O GLU A 17 0.173 -4.990 4.727 1.00 0.00 O ATOM 242 CB GLU A 17 3.281 -5.092 4.914 1.00 0.00 C ATOM 243 CG GLU A 17 3.567 -6.585 4.749 1.00 0.00 C ATOM 244 CD GLU A 17 4.242 -7.120 6.015 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.329 -6.374 6.976 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.659 -8.266 6.001 1.00 0.00 O ATOM 0 H GLU A 17 3.957 -3.304 3.308 1.00 0.00 H new ATOM 0 HA GLU A 17 2.169 -5.437 3.094 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.213 -4.528 4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.824 -4.904 5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.639 -7.125 4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.210 -6.749 3.884 1.00 0.00 H new ATOM 253 N ASN A 18 0.812 -2.900 4.557 1.00 0.00 N ATOM 254 CA ASN A 18 -0.468 -2.419 5.148 1.00 0.00 C ATOM 255 C ASN A 18 -1.517 -2.252 4.047 1.00 0.00 C ATOM 256 O ASN A 18 -2.563 -1.672 4.259 1.00 0.00 O ATOM 257 CB ASN A 18 -0.237 -1.075 5.844 1.00 0.00 C ATOM 258 CG ASN A 18 -0.775 -1.143 7.274 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.080 -1.563 8.177 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.993 -0.745 7.518 1.00 0.00 N ATOM 0 H ASN A 18 1.476 -2.169 4.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.824 -3.149 5.875 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.827 -0.837 5.855 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.736 -0.278 5.294 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.362 -0.786 8.468 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.576 -0.392 6.759 1.00 0.00 H new ATOM 267 N TYR A 19 -1.253 -2.760 2.875 1.00 0.00 N ATOM 268 CA TYR A 19 -2.244 -2.630 1.769 1.00 0.00 C ATOM 269 C TYR A 19 -2.315 -3.945 0.993 1.00 0.00 C ATOM 270 O TYR A 19 -2.304 -3.962 -0.221 1.00 0.00 O ATOM 271 CB TYR A 19 -1.817 -1.503 0.827 1.00 0.00 C ATOM 272 CG TYR A 19 -1.718 -0.212 1.604 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.828 0.271 2.311 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.513 0.502 1.620 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.731 1.467 3.033 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.416 1.698 2.342 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.525 2.181 3.049 1.00 0.00 C ATOM 278 OH TYR A 19 -1.429 3.361 3.759 1.00 0.00 O ATOM 0 H TYR A 19 -0.396 -3.259 2.635 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.224 -2.400 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.856 -1.740 0.370 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.538 -1.398 0.016 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.757 -0.279 2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.342 0.130 1.075 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.586 1.839 3.578 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.513 2.248 2.354 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.525 3.727 3.665 1.00 0.00 H new ATOM 288 N CYS A 20 -2.386 -5.047 1.687 1.00 0.00 N ATOM 289 CA CYS A 20 -2.456 -6.361 0.989 1.00 0.00 C ATOM 290 C CYS A 20 -2.846 -7.447 1.992 1.00 0.00 C ATOM 291 O CYS A 20 -2.704 -7.282 3.187 1.00 0.00 O ATOM 292 CB CYS A 20 -1.089 -6.683 0.387 1.00 0.00 C ATOM 293 SG CYS A 20 -1.093 -8.373 -0.262 1.00 0.00 S ATOM 0 H CYS A 20 -2.399 -5.094 2.706 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.202 -6.319 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.856 -5.977 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.313 -6.576 1.144 1.00 0.00 H new ATOM 298 N ASN A 21 -3.340 -8.559 1.517 1.00 0.00 N ATOM 299 CA ASN A 21 -3.740 -9.652 2.448 1.00 0.00 C ATOM 300 C ASN A 21 -2.488 -10.294 3.050 1.00 0.00 C ATOM 301 O ASN A 21 -1.519 -10.447 2.326 1.00 0.00 O ATOM 302 CB ASN A 21 -4.540 -10.709 1.684 1.00 0.00 C ATOM 303 CG ASN A 21 -6.025 -10.573 2.030 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.386 -9.834 2.923 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.907 -11.260 1.357 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.521 -10.621 4.225 1.00 0.00 O ATOM 0 H ASN A 21 -3.483 -8.757 0.527 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.356 -9.240 3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.393 -10.587 0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.185 -11.707 1.943 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.898 -11.176 1.581 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.605 -11.881 0.606 1.00 0.00 H new ATOM 383 N HIS B 5 9.648 6.084 -4.329 1.00 0.00 N ATOM 384 CA HIS B 5 8.290 6.653 -4.543 1.00 0.00 C ATOM 385 C HIS B 5 7.395 5.604 -5.204 1.00 0.00 C ATOM 386 O HIS B 5 7.722 5.052 -6.236 1.00 0.00 O ATOM 387 CB HIS B 5 8.389 7.879 -5.453 1.00 0.00 C ATOM 388 CG HIS B 5 8.887 9.059 -4.664 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.100 9.673 -3.712 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.081 9.725 -4.699 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.828 10.679 -3.204 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.047 10.749 -3.777 1.00 0.00 N ATOM 0 HA HIS B 5 7.864 6.943 -3.583 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.065 7.674 -6.283 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.413 8.103 -5.884 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.914 9.487 -5.344 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.481 11.350 -2.432 1.00 0.00 H new ATOM 0 HE2 HIS B 5 10.788 11.419 -3.571 1.00 0.00 H new ATOM 400 N LEU B 6 6.263 5.334 -4.620 1.00 0.00 N ATOM 401 CA LEU B 6 5.335 4.332 -5.210 1.00 0.00 C ATOM 402 C LEU B 6 4.229 5.076 -5.962 1.00 0.00 C ATOM 403 O LEU B 6 3.291 5.576 -5.372 1.00 0.00 O ATOM 404 CB LEU B 6 4.740 3.480 -4.088 1.00 0.00 C ATOM 405 CG LEU B 6 5.827 3.170 -3.060 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.310 2.123 -2.071 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.065 2.627 -3.776 1.00 0.00 C ATOM 0 H LEU B 6 5.939 5.766 -3.755 1.00 0.00 H new ATOM 0 HA LEU B 6 5.864 3.678 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.914 4.009 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.333 2.554 -4.495 1.00 0.00 H new ATOM 0 HG LEU B 6 6.088 4.081 -2.521 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.085 1.901 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.427 2.509 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.049 1.212 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.841 2.406 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.804 1.716 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.434 3.372 -4.481 1.00 0.00 H new ATOM 419 N CYS B 7 4.348 5.177 -7.260 1.00 0.00 N ATOM 420 CA CYS B 7 3.320 5.915 -8.051 1.00 0.00 C ATOM 421 C CYS B 7 2.570 4.961 -8.987 1.00 0.00 C ATOM 422 O CYS B 7 3.161 4.312 -9.826 1.00 0.00 O ATOM 423 CB CYS B 7 4.008 6.994 -8.892 1.00 0.00 C ATOM 424 SG CYS B 7 4.663 8.288 -7.812 1.00 0.00 S ATOM 0 H CYS B 7 5.113 4.780 -7.806 1.00 0.00 H new ATOM 0 HA CYS B 7 2.608 6.367 -7.360 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.815 6.553 -9.477 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.299 7.423 -9.600 1.00 0.00 H new ATOM 429 N GLY B 8 1.267 4.903 -8.857 1.00 0.00 N ATOM 430 CA GLY B 8 0.431 4.026 -9.737 1.00 0.00 C ATOM 431 C GLY B 8 1.199 2.774 -10.168 1.00 0.00 C ATOM 432 O GLY B 8 1.408 1.863 -9.392 1.00 0.00 O ATOM 0 H GLY B 8 0.738 5.436 -8.166 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.476 3.734 -9.207 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.119 4.585 -10.619 1.00 0.00 H new ATOM 436 N SER B 9 1.605 2.725 -11.413 1.00 0.00 N ATOM 437 CA SER B 9 2.352 1.539 -11.930 1.00 0.00 C ATOM 438 C SER B 9 3.293 1.006 -10.852 1.00 0.00 C ATOM 439 O SER B 9 3.062 -0.035 -10.273 1.00 0.00 O ATOM 440 CB SER B 9 3.168 1.947 -13.155 1.00 0.00 C ATOM 441 OG SER B 9 3.124 3.361 -13.297 1.00 0.00 O ATOM 0 H SER B 9 1.449 3.464 -12.099 1.00 0.00 H new ATOM 0 HA SER B 9 1.640 0.760 -12.204 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.200 1.612 -13.047 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.769 1.467 -14.049 1.00 0.00 H new ATOM 0 HG SER B 9 3.648 3.627 -14.081 1.00 0.00 H new ATOM 447 N ASP B 10 4.350 1.716 -10.568 1.00 0.00 N ATOM 448 CA ASP B 10 5.292 1.247 -9.518 1.00 0.00 C ATOM 449 C ASP B 10 4.479 0.831 -8.302 1.00 0.00 C ATOM 450 O ASP B 10 4.708 -0.200 -7.701 1.00 0.00 O ATOM 451 CB ASP B 10 6.226 2.389 -9.125 1.00 0.00 C ATOM 452 CG ASP B 10 7.015 2.855 -10.352 1.00 0.00 C ATOM 453 OD1 ASP B 10 6.392 3.099 -11.373 1.00 0.00 O ATOM 454 OD2 ASP B 10 8.225 2.959 -10.249 1.00 0.00 O ATOM 0 H ASP B 10 4.600 2.597 -11.017 1.00 0.00 H new ATOM 0 HA ASP B 10 5.882 0.409 -9.890 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.650 3.218 -8.715 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.911 2.059 -8.344 1.00 0.00 H new ATOM 459 N LEU B 11 3.522 1.633 -7.947 1.00 0.00 N ATOM 460 CA LEU B 11 2.666 1.314 -6.780 1.00 0.00 C ATOM 461 C LEU B 11 2.265 -0.157 -6.849 1.00 0.00 C ATOM 462 O LEU B 11 2.556 -0.935 -5.962 1.00 0.00 O ATOM 463 CB LEU B 11 1.418 2.197 -6.849 1.00 0.00 C ATOM 464 CG LEU B 11 0.882 2.552 -5.454 1.00 0.00 C ATOM 465 CD1 LEU B 11 2.018 2.898 -4.495 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.013 3.779 -5.582 1.00 0.00 C ATOM 0 H LEU B 11 3.294 2.507 -8.422 1.00 0.00 H new ATOM 0 HA LEU B 11 3.198 1.496 -5.847 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.653 3.113 -7.390 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.641 1.682 -7.415 1.00 0.00 H new ATOM 0 HG LEU B 11 0.338 1.692 -5.063 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.606 3.145 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.688 2.044 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.572 3.753 -4.881 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.404 4.048 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.566 4.611 -5.982 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.841 3.557 -6.255 1.00 0.00 H new ATOM 478 N ALA B 12 1.610 -0.550 -7.906 1.00 0.00 N ATOM 479 CA ALA B 12 1.207 -1.973 -8.036 1.00 0.00 C ATOM 480 C ALA B 12 2.461 -2.823 -8.213 1.00 0.00 C ATOM 481 O ALA B 12 2.666 -3.793 -7.514 1.00 0.00 O ATOM 482 CB ALA B 12 0.301 -2.147 -9.256 1.00 0.00 C ATOM 0 H ALA B 12 1.338 0.053 -8.682 1.00 0.00 H new ATOM 0 HA ALA B 12 0.665 -2.284 -7.143 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.009 -3.193 -9.346 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.590 -1.530 -9.138 1.00 0.00 H new ATOM 0 HB3 ALA B 12 0.838 -1.842 -10.154 1.00 0.00 H new ATOM 488 N GLU B 13 3.310 -2.462 -9.139 1.00 0.00 N ATOM 489 CA GLU B 13 4.553 -3.249 -9.355 1.00 0.00 C ATOM 490 C GLU B 13 5.251 -3.462 -8.013 1.00 0.00 C ATOM 491 O GLU B 13 5.867 -4.482 -7.779 1.00 0.00 O ATOM 492 CB GLU B 13 5.484 -2.485 -10.299 1.00 0.00 C ATOM 493 CG GLU B 13 5.826 -3.365 -11.502 1.00 0.00 C ATOM 494 CD GLU B 13 7.228 -3.018 -12.005 1.00 0.00 C ATOM 495 OE1 GLU B 13 8.089 -2.771 -11.177 1.00 0.00 O ATOM 496 OE2 GLU B 13 7.417 -3.004 -13.210 1.00 0.00 O ATOM 0 H GLU B 13 3.194 -1.656 -9.753 1.00 0.00 H new ATOM 0 HA GLU B 13 4.304 -4.214 -9.797 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.005 -1.565 -10.633 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.395 -2.198 -9.774 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.779 -4.417 -11.222 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.095 -3.214 -12.296 1.00 0.00 H new ATOM 503 N ALA B 14 5.151 -2.512 -7.122 1.00 0.00 N ATOM 504 CA ALA B 14 5.803 -2.679 -5.794 1.00 0.00 C ATOM 505 C ALA B 14 5.029 -3.725 -4.997 1.00 0.00 C ATOM 506 O ALA B 14 5.594 -4.676 -4.493 1.00 0.00 O ATOM 507 CB ALA B 14 5.792 -1.348 -5.039 1.00 0.00 C ATOM 0 H ALA B 14 4.649 -1.634 -7.256 1.00 0.00 H new ATOM 0 HA ALA B 14 6.836 -3.001 -5.928 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.270 -1.476 -4.068 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.335 -0.599 -5.615 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.763 -1.020 -4.896 1.00 0.00 H new ATOM 513 N LEU B 15 3.737 -3.574 -4.892 1.00 0.00 N ATOM 514 CA LEU B 15 2.943 -4.581 -4.139 1.00 0.00 C ATOM 515 C LEU B 15 2.966 -5.892 -4.929 1.00 0.00 C ATOM 516 O LEU B 15 2.889 -6.972 -4.379 1.00 0.00 O ATOM 517 CB LEU B 15 1.500 -4.097 -3.994 1.00 0.00 C ATOM 518 CG LEU B 15 1.463 -2.869 -3.086 1.00 0.00 C ATOM 519 CD1 LEU B 15 0.229 -2.029 -3.413 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.399 -3.315 -1.624 1.00 0.00 C ATOM 0 H LEU B 15 3.202 -2.803 -5.292 1.00 0.00 H new ATOM 0 HA LEU B 15 3.366 -4.728 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.088 -3.851 -4.973 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.879 -4.890 -3.577 1.00 0.00 H new ATOM 0 HG LEU B 15 2.362 -2.274 -3.247 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.203 -1.153 -2.765 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.272 -1.709 -4.454 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.670 -2.625 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.373 -2.438 -0.977 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.500 -3.911 -1.464 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.278 -3.914 -1.388 1.00 0.00 H new ATOM 532 N TYR B 16 3.081 -5.788 -6.226 1.00 0.00 N ATOM 533 CA TYR B 16 3.123 -6.998 -7.093 1.00 0.00 C ATOM 534 C TYR B 16 4.370 -7.811 -6.769 1.00 0.00 C ATOM 535 O TYR B 16 4.465 -8.983 -7.074 1.00 0.00 O ATOM 536 CB TYR B 16 3.206 -6.561 -8.557 1.00 0.00 C ATOM 537 CG TYR B 16 2.152 -7.270 -9.359 1.00 0.00 C ATOM 538 CD1 TYR B 16 2.335 -8.608 -9.725 1.00 0.00 C ATOM 539 CD2 TYR B 16 0.993 -6.589 -9.740 1.00 0.00 C ATOM 540 CE1 TYR B 16 1.351 -9.268 -10.475 1.00 0.00 C ATOM 541 CE2 TYR B 16 0.008 -7.244 -10.490 1.00 0.00 C ATOM 542 CZ TYR B 16 0.186 -8.585 -10.859 1.00 0.00 C ATOM 543 OH TYR B 16 -0.783 -9.233 -11.598 1.00 0.00 O ATOM 0 H TYR B 16 3.148 -4.902 -6.727 1.00 0.00 H new ATOM 0 HA TYR B 16 2.228 -7.596 -6.921 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.069 -5.482 -8.633 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.194 -6.786 -8.958 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.233 -9.132 -9.430 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.856 -5.556 -9.456 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.489 -10.301 -10.757 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.888 -6.717 -10.784 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.524 -8.617 -11.778 1.00 0.00 H new ATOM 553 N LEU B 17 5.342 -7.179 -6.183 1.00 0.00 N ATOM 554 CA LEU B 17 6.601 -7.876 -5.867 1.00 0.00 C ATOM 555 C LEU B 17 6.663 -8.204 -4.372 1.00 0.00 C ATOM 556 O LEU B 17 7.548 -8.896 -3.912 1.00 0.00 O ATOM 557 CB LEU B 17 7.737 -6.948 -6.256 1.00 0.00 C ATOM 558 CG LEU B 17 9.081 -7.596 -5.969 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.039 -9.105 -6.259 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.115 -6.950 -6.875 1.00 0.00 C ATOM 0 H LEU B 17 5.312 -6.197 -5.908 1.00 0.00 H new ATOM 0 HA LEU B 17 6.672 -8.817 -6.413 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.665 -6.701 -7.315 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.654 -6.012 -5.704 1.00 0.00 H new ATOM 0 HG LEU B 17 9.331 -7.456 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.014 -9.544 -6.045 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.283 -9.575 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.790 -9.267 -7.308 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.092 -7.397 -6.690 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.835 -7.108 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.161 -5.880 -6.670 1.00 0.00 H new ATOM 572 N VAL B 18 5.726 -7.720 -3.606 1.00 0.00 N ATOM 573 CA VAL B 18 5.739 -8.020 -2.149 1.00 0.00 C ATOM 574 C VAL B 18 4.695 -9.095 -1.858 1.00 0.00 C ATOM 575 O VAL B 18 4.926 -10.014 -1.097 1.00 0.00 O ATOM 576 CB VAL B 18 5.423 -6.745 -1.359 1.00 0.00 C ATOM 577 CG1 VAL B 18 6.092 -5.558 -2.038 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.911 -6.506 -1.314 1.00 0.00 C ATOM 0 H VAL B 18 4.955 -7.132 -3.924 1.00 0.00 H new ATOM 0 HA VAL B 18 6.723 -8.380 -1.850 1.00 0.00 H new ATOM 0 HB VAL B 18 5.796 -6.859 -0.341 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.871 -4.648 -1.481 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.170 -5.714 -2.064 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.714 -5.461 -3.056 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.703 -5.597 -0.750 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.529 -6.398 -2.329 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.423 -7.353 -0.831 1.00 0.00 H new ATOM 588 N CYS B 19 3.544 -8.989 -2.463 1.00 0.00 N ATOM 589 CA CYS B 19 2.489 -10.003 -2.225 1.00 0.00 C ATOM 590 C CYS B 19 2.443 -10.977 -3.405 1.00 0.00 C ATOM 591 O CYS B 19 2.508 -12.177 -3.234 1.00 0.00 O ATOM 592 CB CYS B 19 1.134 -9.310 -2.083 1.00 0.00 C ATOM 593 SG CYS B 19 0.863 -8.869 -0.350 1.00 0.00 S ATOM 0 H CYS B 19 3.292 -8.243 -3.111 1.00 0.00 H new ATOM 0 HA CYS B 19 2.713 -10.550 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.103 -8.416 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.338 -9.969 -2.431 1.00 0.00 H new ATOM 598 N GLY B 20 2.330 -10.466 -4.603 1.00 0.00 N ATOM 599 CA GLY B 20 2.278 -11.362 -5.793 1.00 0.00 C ATOM 600 C GLY B 20 0.832 -11.798 -6.037 1.00 0.00 C ATOM 601 O GLY B 20 0.020 -11.040 -6.528 1.00 0.00 O ATOM 0 H GLY B 20 2.272 -9.468 -4.807 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.666 -10.844 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.911 -12.235 -5.633 1.00 0.00 H new ATOM 605 N GLU B 21 0.503 -13.012 -5.691 1.00 0.00 N ATOM 606 CA GLU B 21 -0.892 -13.491 -5.898 1.00 0.00 C ATOM 607 C GLU B 21 -1.665 -13.379 -4.580 1.00 0.00 C ATOM 608 O GLU B 21 -2.813 -13.764 -4.487 1.00 0.00 O ATOM 609 CB GLU B 21 -0.873 -14.951 -6.360 1.00 0.00 C ATOM 610 CG GLU B 21 0.148 -15.738 -5.536 1.00 0.00 C ATOM 611 CD GLU B 21 0.009 -17.231 -5.842 1.00 0.00 C ATOM 612 OE1 GLU B 21 -1.106 -17.665 -6.083 1.00 0.00 O ATOM 613 OE2 GLU B 21 1.020 -17.914 -5.831 1.00 0.00 O ATOM 0 H GLU B 21 1.139 -13.692 -5.274 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.377 -12.881 -6.660 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -1.864 -15.391 -6.247 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.619 -15.004 -7.419 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.158 -15.400 -5.770 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.010 -15.558 -4.473 1.00 0.00 H new ATOM 620 N ARG B 22 -1.044 -12.851 -3.559 1.00 0.00 N ATOM 621 CA ARG B 22 -1.741 -12.709 -2.253 1.00 0.00 C ATOM 622 C ARG B 22 -2.917 -11.747 -2.413 1.00 0.00 C ATOM 623 O ARG B 22 -3.804 -11.686 -1.585 1.00 0.00 O ATOM 624 CB ARG B 22 -0.763 -12.144 -1.220 1.00 0.00 C ATOM 625 CG ARG B 22 -0.394 -13.229 -0.207 1.00 0.00 C ATOM 626 CD ARG B 22 -1.670 -13.872 0.336 1.00 0.00 C ATOM 627 NE ARG B 22 -1.410 -14.448 1.685 1.00 0.00 N ATOM 628 CZ ARG B 22 -0.621 -15.480 1.814 1.00 0.00 C ATOM 629 NH1 ARG B 22 -0.514 -16.348 0.845 1.00 0.00 N ATOM 630 NH2 ARG B 22 0.058 -15.646 2.916 1.00 0.00 N ATOM 0 H ARG B 22 -0.082 -12.512 -3.576 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.105 -13.682 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.135 -11.778 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.212 -11.293 -0.708 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.234 -13.984 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.185 -12.798 0.610 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.466 -13.129 0.395 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.012 -14.653 -0.343 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.849 -14.036 2.508 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.047 -16.221 -0.015 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.103 -17.154 0.948 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.028 -14.970 3.675 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.675 -16.452 3.018 1.00 0.00 H new ATOM 644 N GLY B 23 -2.925 -10.990 -3.473 1.00 0.00 N ATOM 645 CA GLY B 23 -4.035 -10.023 -3.691 1.00 0.00 C ATOM 646 C GLY B 23 -3.774 -8.767 -2.862 1.00 0.00 C ATOM 647 O GLY B 23 -4.035 -8.728 -1.676 1.00 0.00 O ATOM 0 H GLY B 23 -2.209 -10.999 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.109 -9.767 -4.748 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.986 -10.472 -3.405 1.00 0.00 H new ATOM 651 N PHE B 24 -3.251 -7.740 -3.472 1.00 0.00 N ATOM 652 CA PHE B 24 -2.966 -6.492 -2.711 1.00 0.00 C ATOM 653 C PHE B 24 -3.892 -5.374 -3.183 1.00 0.00 C ATOM 654 O PHE B 24 -4.004 -5.100 -4.361 1.00 0.00 O ATOM 655 CB PHE B 24 -1.514 -6.075 -2.944 1.00 0.00 C ATOM 656 CG PHE B 24 -1.269 -5.935 -4.426 1.00 0.00 C ATOM 657 CD1 PHE B 24 -0.904 -7.054 -5.184 1.00 0.00 C ATOM 658 CD2 PHE B 24 -1.412 -4.686 -5.043 1.00 0.00 C ATOM 659 CE1 PHE B 24 -0.680 -6.924 -6.561 1.00 0.00 C ATOM 660 CE2 PHE B 24 -1.187 -4.555 -6.420 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.821 -5.674 -7.179 1.00 0.00 C ATOM 0 H PHE B 24 -3.009 -7.711 -4.462 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.132 -6.675 -1.649 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.309 -5.131 -2.439 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.838 -6.817 -2.520 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.795 -8.017 -4.708 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.696 -3.824 -4.458 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.399 -7.787 -7.146 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.296 -3.592 -6.896 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.647 -5.574 -8.240 1.00 0.00 H new ATOM 671 N PHE B 25 -4.550 -4.719 -2.269 1.00 0.00 N ATOM 672 CA PHE B 25 -5.461 -3.611 -2.659 1.00 0.00 C ATOM 673 C PHE B 25 -4.747 -2.279 -2.436 1.00 0.00 C ATOM 674 O PHE B 25 -4.182 -2.037 -1.387 1.00 0.00 O ATOM 675 CB PHE B 25 -6.724 -3.663 -1.801 1.00 0.00 C ATOM 676 CG PHE B 25 -6.346 -3.522 -0.347 1.00 0.00 C ATOM 677 CD1 PHE B 25 -6.262 -2.250 0.234 1.00 0.00 C ATOM 678 CD2 PHE B 25 -6.077 -4.662 0.423 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.910 -2.116 1.583 1.00 0.00 C ATOM 680 CE2 PHE B 25 -5.725 -4.529 1.773 1.00 0.00 C ATOM 681 CZ PHE B 25 -5.642 -3.255 2.353 1.00 0.00 C ATOM 0 H PHE B 25 -4.496 -4.904 -1.267 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.735 -3.711 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.407 -2.864 -2.090 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.249 -4.605 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.469 -1.372 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.141 -5.643 -0.024 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.845 -1.135 2.029 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.518 -5.407 2.366 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.371 -3.152 3.393 1.00 0.00 H new