USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 5 GLN : amide:sc= -0.573 X(o=-0.18,f=0.17) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.388 X(o=-0.18,f=-0.61) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.134 USER MOD Single : A 12 SER OG : rot 180:sc= 0.414 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.436 X(o=-0.44,f=-0.44) USER MOD Single : A 19 TYR OH : rot 130:sc= 0.131 USER MOD Single : B 4 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.41) USER MOD Single : B 5 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-4.5!) USER MOD Single : B 9 SER OG : rot -67:sc= 0.855 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.439 1.488 -7.508 1.00 0.00 N ATOM 11 CA ILE A 2 2.348 0.777 -6.193 1.00 0.00 C ATOM 12 C ILE A 2 3.197 -0.483 -6.299 1.00 0.00 C ATOM 13 O ILE A 2 4.100 -0.693 -5.515 1.00 0.00 O ATOM 14 CB ILE A 2 0.829 0.462 -5.890 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.711 -0.630 -4.805 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.037 0.036 -7.157 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.750 -0.736 -4.306 1.00 0.00 C ATOM 0 HA ILE A 2 2.723 1.380 -5.366 1.00 0.00 H new ATOM 0 HB ILE A 2 0.385 1.390 -5.529 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.035 -1.589 -5.208 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.371 -0.396 -3.970 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.999 -0.167 -6.887 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.069 0.839 -7.893 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.485 -0.863 -7.581 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.818 -1.510 -3.541 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.060 0.220 -3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.402 -0.993 -5.141 1.00 0.00 H new ATOM 29 N VAL A 3 2.867 -1.265 -7.286 1.00 0.00 N ATOM 30 CA VAL A 3 3.574 -2.544 -7.562 1.00 0.00 C ATOM 31 C VAL A 3 5.099 -2.332 -7.638 1.00 0.00 C ATOM 32 O VAL A 3 5.852 -3.200 -7.242 1.00 0.00 O ATOM 33 CB VAL A 3 2.964 -3.132 -8.889 1.00 0.00 C ATOM 34 CG1 VAL A 3 3.042 -2.163 -10.091 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.632 -4.478 -9.231 1.00 0.00 C ATOM 0 H VAL A 3 2.108 -1.062 -7.936 1.00 0.00 H new ATOM 0 HA VAL A 3 3.429 -3.259 -6.752 1.00 0.00 H new ATOM 0 HB VAL A 3 1.902 -3.287 -8.698 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.603 -2.636 -10.969 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.494 -1.250 -9.859 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.085 -1.918 -10.294 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.202 -4.874 -10.151 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.703 -4.329 -9.367 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.464 -5.184 -8.418 1.00 0.00 H new ATOM 45 N GLU A 4 5.520 -1.189 -8.129 1.00 0.00 N ATOM 46 CA GLU A 4 6.992 -0.906 -8.234 1.00 0.00 C ATOM 47 C GLU A 4 7.553 0.089 -7.208 1.00 0.00 C ATOM 48 O GLU A 4 8.693 0.500 -7.317 1.00 0.00 O ATOM 49 CB GLU A 4 7.323 -0.377 -9.659 1.00 0.00 C ATOM 50 CG GLU A 4 6.314 0.704 -10.116 1.00 0.00 C ATOM 51 CD GLU A 4 6.858 1.405 -11.370 1.00 0.00 C ATOM 52 OE1 GLU A 4 7.814 2.145 -11.199 1.00 0.00 O ATOM 53 OE2 GLU A 4 6.293 1.163 -12.426 1.00 0.00 O ATOM 0 H GLU A 4 4.911 -0.441 -8.461 1.00 0.00 H new ATOM 0 HA GLU A 4 7.472 -1.861 -8.021 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.331 0.038 -9.668 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.314 -1.206 -10.366 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.347 0.249 -10.330 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.155 1.430 -9.319 1.00 0.00 H new ATOM 60 N GLN A 5 6.759 0.454 -6.240 1.00 0.00 N ATOM 61 CA GLN A 5 7.248 1.415 -5.202 1.00 0.00 C ATOM 62 C GLN A 5 7.387 0.614 -3.909 1.00 0.00 C ATOM 63 O GLN A 5 8.318 0.802 -3.154 1.00 0.00 O ATOM 64 CB GLN A 5 6.231 2.567 -5.034 1.00 0.00 C ATOM 65 CG GLN A 5 6.879 3.667 -4.150 1.00 0.00 C ATOM 66 CD GLN A 5 6.057 4.972 -4.119 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.420 5.908 -3.436 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.966 5.102 -4.825 1.00 0.00 N ATOM 0 H GLN A 5 5.798 0.133 -6.120 1.00 0.00 H new ATOM 0 HA GLN A 5 8.201 1.864 -5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.956 2.975 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.315 2.200 -4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.992 3.290 -3.134 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.880 3.883 -4.523 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.640 4.330 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.440 5.975 -4.795 1.00 0.00 H new ATOM 77 N CYS A 6 6.437 -0.265 -3.717 1.00 0.00 N ATOM 78 CA CYS A 6 6.398 -1.135 -2.512 1.00 0.00 C ATOM 79 C CYS A 6 6.877 -2.584 -2.686 1.00 0.00 C ATOM 80 O CYS A 6 7.068 -3.210 -1.670 1.00 0.00 O ATOM 81 CB CYS A 6 4.973 -1.201 -1.987 1.00 0.00 C ATOM 82 SG CYS A 6 4.051 0.338 -1.743 1.00 0.00 S ATOM 0 H CYS A 6 5.666 -0.417 -4.367 1.00 0.00 H new ATOM 0 HA CYS A 6 7.105 -0.662 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.399 -1.823 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.999 -1.723 -1.031 1.00 0.00 H new ATOM 87 N CYS A 7 7.079 -3.135 -3.856 1.00 0.00 N ATOM 88 CA CYS A 7 7.537 -4.565 -3.927 1.00 0.00 C ATOM 89 C CYS A 7 8.939 -4.504 -4.462 1.00 0.00 C ATOM 90 O CYS A 7 9.825 -5.214 -4.027 1.00 0.00 O ATOM 91 CB CYS A 7 6.655 -5.344 -4.877 1.00 0.00 C ATOM 92 SG CYS A 7 7.304 -6.969 -5.353 1.00 0.00 S ATOM 0 H CYS A 7 6.951 -2.670 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 7 7.490 -5.059 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.677 -5.480 -4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.502 -4.751 -5.778 1.00 0.00 H new ATOM 97 N THR A 8 9.065 -3.620 -5.411 1.00 0.00 N ATOM 98 CA THR A 8 10.373 -3.408 -6.057 1.00 0.00 C ATOM 99 C THR A 8 11.266 -2.658 -5.067 1.00 0.00 C ATOM 100 O THR A 8 12.477 -2.760 -5.095 1.00 0.00 O ATOM 101 CB THR A 8 10.179 -2.578 -7.324 1.00 0.00 C ATOM 102 OG1 THR A 8 9.496 -3.447 -8.217 1.00 0.00 O ATOM 103 CG2 THR A 8 11.513 -2.253 -8.023 1.00 0.00 C ATOM 0 H THR A 8 8.308 -3.035 -5.764 1.00 0.00 H new ATOM 0 HA THR A 8 10.833 -4.358 -6.330 1.00 0.00 H new ATOM 0 HB THR A 8 9.673 -1.645 -7.075 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.331 -2.982 -9.064 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.320 -1.662 -8.918 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.151 -1.687 -7.344 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.013 -3.181 -8.302 1.00 0.00 H new ATOM 111 N SER A 9 10.606 -1.922 -4.217 1.00 0.00 N ATOM 112 CA SER A 9 11.316 -1.119 -3.188 1.00 0.00 C ATOM 113 C SER A 9 10.479 -1.117 -1.912 1.00 0.00 C ATOM 114 O SER A 9 9.472 -1.791 -1.833 1.00 0.00 O ATOM 115 CB SER A 9 11.512 0.317 -3.732 1.00 0.00 C ATOM 116 OG SER A 9 12.291 0.126 -4.906 1.00 0.00 O ATOM 0 H SER A 9 9.589 -1.843 -4.193 1.00 0.00 H new ATOM 0 HA SER A 9 12.295 -1.542 -2.962 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.558 0.794 -3.957 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.024 0.953 -3.010 1.00 0.00 H new ATOM 0 HG SER A 9 12.467 0.993 -5.327 1.00 0.00 H new ATOM 122 N ILE A 10 10.923 -0.353 -0.950 1.00 0.00 N ATOM 123 CA ILE A 10 10.208 -0.244 0.348 1.00 0.00 C ATOM 124 C ILE A 10 9.516 1.121 0.192 1.00 0.00 C ATOM 125 O ILE A 10 10.170 2.118 -0.042 1.00 0.00 O ATOM 126 CB ILE A 10 11.279 -0.295 1.476 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.040 -1.658 1.382 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.605 -0.217 2.860 1.00 0.00 C ATOM 129 CD1 ILE A 10 13.436 -1.468 0.752 1.00 0.00 C ATOM 0 H ILE A 10 11.770 0.211 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 10 9.489 -1.024 0.598 1.00 0.00 H new ATOM 0 HB ILE A 10 11.961 0.547 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.142 -2.091 2.377 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.460 -2.362 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.367 -0.254 3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.048 0.716 2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.923 -1.058 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.945 -2.430 0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.329 -1.057 -0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.021 -0.782 1.364 1.00 0.00 H new ATOM 141 N CYS A 11 8.214 1.112 0.327 1.00 0.00 N ATOM 142 CA CYS A 11 7.414 2.375 0.180 1.00 0.00 C ATOM 143 C CYS A 11 6.911 2.875 1.537 1.00 0.00 C ATOM 144 O CYS A 11 7.254 2.320 2.563 1.00 0.00 O ATOM 145 CB CYS A 11 6.244 2.048 -0.767 1.00 0.00 C ATOM 146 SG CYS A 11 4.837 1.149 -0.072 1.00 0.00 S ATOM 0 H CYS A 11 7.663 0.279 0.534 1.00 0.00 H new ATOM 0 HA CYS A 11 8.028 3.178 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.873 2.986 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.638 1.466 -1.600 1.00 0.00 H new ATOM 151 N SER A 12 6.112 3.912 1.489 1.00 0.00 N ATOM 152 CA SER A 12 5.542 4.505 2.743 1.00 0.00 C ATOM 153 C SER A 12 4.025 4.294 2.755 1.00 0.00 C ATOM 154 O SER A 12 3.461 3.781 1.806 1.00 0.00 O ATOM 155 CB SER A 12 5.855 6.009 2.784 1.00 0.00 C ATOM 156 OG SER A 12 5.128 6.585 1.712 1.00 0.00 O ATOM 0 H SER A 12 5.827 4.379 0.628 1.00 0.00 H new ATOM 0 HA SER A 12 5.984 4.021 3.614 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.556 6.445 3.737 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.924 6.189 2.672 1.00 0.00 H new ATOM 0 HG SER A 12 5.289 7.551 1.690 1.00 0.00 H new ATOM 162 N LEU A 13 3.409 4.709 3.829 1.00 0.00 N ATOM 163 CA LEU A 13 1.925 4.554 3.952 1.00 0.00 C ATOM 164 C LEU A 13 1.200 5.863 3.625 1.00 0.00 C ATOM 165 O LEU A 13 0.059 6.059 3.989 1.00 0.00 O ATOM 166 CB LEU A 13 1.602 4.100 5.388 1.00 0.00 C ATOM 167 CG LEU A 13 1.784 5.184 6.517 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.479 4.519 7.884 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.204 5.801 6.569 1.00 0.00 C ATOM 0 H LEU A 13 3.866 5.149 4.628 1.00 0.00 H new ATOM 0 HA LEU A 13 1.579 3.808 3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.570 3.749 5.413 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.235 3.246 5.628 1.00 0.00 H new ATOM 0 HG LEU A 13 1.098 6.000 6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.599 5.253 8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.455 4.145 7.886 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.168 3.690 8.047 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.251 6.538 7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.936 5.015 6.755 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.425 6.285 5.618 1.00 0.00 H new ATOM 181 N TYR A 14 1.941 6.693 2.941 1.00 0.00 N ATOM 182 CA TYR A 14 1.505 8.042 2.463 1.00 0.00 C ATOM 183 C TYR A 14 1.404 7.866 0.958 1.00 0.00 C ATOM 184 O TYR A 14 0.381 8.083 0.340 1.00 0.00 O ATOM 185 CB TYR A 14 2.563 9.068 2.774 1.00 0.00 C ATOM 186 CG TYR A 14 2.244 10.397 2.057 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.984 10.988 2.086 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.259 11.019 1.355 1.00 0.00 C ATOM 189 CE1 TYR A 14 0.772 12.177 1.418 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.037 12.207 0.688 1.00 0.00 C ATOM 191 CZ TYR A 14 1.791 12.793 0.717 1.00 0.00 C ATOM 192 OH TYR A 14 1.542 13.978 0.058 1.00 0.00 O ATOM 0 H TYR A 14 2.901 6.472 2.676 1.00 0.00 H new ATOM 0 HA TYR A 14 0.578 8.378 2.928 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.617 9.231 3.850 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.540 8.701 2.458 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.177 10.519 2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.240 10.569 1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.206 12.633 1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.842 12.678 0.143 1.00 0.00 H new ATOM 0 HH TYR A 14 2.360 14.284 -0.386 1.00 0.00 H new ATOM 202 N GLN A 15 2.524 7.461 0.420 1.00 0.00 N ATOM 203 CA GLN A 15 2.584 7.232 -1.045 1.00 0.00 C ATOM 204 C GLN A 15 1.615 6.081 -1.373 1.00 0.00 C ATOM 205 O GLN A 15 1.186 5.952 -2.500 1.00 0.00 O ATOM 206 CB GLN A 15 4.047 6.885 -1.442 1.00 0.00 C ATOM 207 CG GLN A 15 4.940 8.155 -1.311 1.00 0.00 C ATOM 208 CD GLN A 15 4.454 9.264 -2.259 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.371 9.084 -3.457 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.126 10.429 -1.762 1.00 0.00 N ATOM 0 H GLN A 15 3.389 7.282 0.929 1.00 0.00 H new ATOM 0 HA GLN A 15 2.290 8.118 -1.608 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.430 6.091 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.078 6.511 -2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.920 8.515 -0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.975 7.902 -1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.192 10.592 -0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.805 11.175 -2.379 1.00 0.00 H new ATOM 219 N LEU A 16 1.303 5.286 -0.373 1.00 0.00 N ATOM 220 CA LEU A 16 0.359 4.136 -0.560 1.00 0.00 C ATOM 221 C LEU A 16 -1.028 4.628 -0.065 1.00 0.00 C ATOM 222 O LEU A 16 -2.034 4.004 -0.324 1.00 0.00 O ATOM 223 CB LEU A 16 0.870 2.909 0.276 1.00 0.00 C ATOM 224 CG LEU A 16 0.047 1.587 0.039 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.083 1.224 -1.457 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.759 0.403 0.738 1.00 0.00 C ATOM 0 H LEU A 16 1.667 5.387 0.574 1.00 0.00 H new ATOM 0 HA LEU A 16 0.293 3.814 -1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.915 2.724 0.029 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.833 3.163 1.335 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.949 1.765 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.659 0.305 -1.560 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.591 2.031 -1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.909 1.079 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.190 -0.512 0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.761 0.286 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.828 0.600 1.808 1.00 0.00 H new ATOM 238 N GLU A 17 -1.048 5.742 0.638 1.00 0.00 N ATOM 239 CA GLU A 17 -2.329 6.346 1.182 1.00 0.00 C ATOM 240 C GLU A 17 -3.162 6.800 0.006 1.00 0.00 C ATOM 241 O GLU A 17 -4.346 6.538 -0.060 1.00 0.00 O ATOM 242 CB GLU A 17 -2.021 7.565 2.046 1.00 0.00 C ATOM 243 CG GLU A 17 -3.272 8.260 2.648 1.00 0.00 C ATOM 244 CD GLU A 17 -4.240 7.294 3.372 1.00 0.00 C ATOM 245 OE1 GLU A 17 -4.953 6.585 2.679 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.214 7.317 4.592 1.00 0.00 O ATOM 0 H GLU A 17 -0.210 6.276 0.867 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.852 5.604 1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.363 7.261 2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.471 8.290 1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.946 9.027 3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.812 8.769 1.850 1.00 0.00 H new ATOM 253 N ASN A 18 -2.481 7.484 -0.873 1.00 0.00 N ATOM 254 CA ASN A 18 -3.139 8.006 -2.114 1.00 0.00 C ATOM 255 C ASN A 18 -3.815 6.859 -2.926 1.00 0.00 C ATOM 256 O ASN A 18 -4.346 7.105 -3.991 1.00 0.00 O ATOM 257 CB ASN A 18 -2.064 8.724 -2.984 1.00 0.00 C ATOM 258 CG ASN A 18 -2.720 9.360 -4.233 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.515 10.275 -4.138 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.410 8.902 -5.418 1.00 0.00 N ATOM 0 H ASN A 18 -1.489 7.707 -0.787 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.923 8.708 -1.831 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.565 9.494 -2.395 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.299 8.011 -3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.834 9.312 -6.250 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.744 8.135 -5.510 1.00 0.00 H new ATOM 267 N TYR A 19 -3.779 5.649 -2.412 1.00 0.00 N ATOM 268 CA TYR A 19 -4.403 4.487 -3.114 1.00 0.00 C ATOM 269 C TYR A 19 -5.741 4.104 -2.456 1.00 0.00 C ATOM 270 O TYR A 19 -5.943 3.051 -1.882 1.00 0.00 O ATOM 271 CB TYR A 19 -3.416 3.303 -3.082 1.00 0.00 C ATOM 272 CG TYR A 19 -2.267 3.583 -4.056 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.342 4.587 -3.822 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.157 2.828 -5.202 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.327 4.820 -4.731 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.147 3.065 -6.101 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.224 4.062 -5.872 1.00 0.00 C ATOM 278 OH TYR A 19 0.802 4.296 -6.764 1.00 0.00 O ATOM 0 H TYR A 19 -3.336 5.419 -1.523 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.616 4.756 -4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.028 3.164 -2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.926 2.380 -3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.414 5.189 -2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.872 2.042 -5.396 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.391 5.604 -4.543 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.075 2.465 -6.996 1.00 0.00 H new ATOM 0 HH TYR A 19 1.253 3.451 -6.973 1.00 0.00 H new ATOM 288 N CYS A 20 -6.621 5.060 -2.584 1.00 0.00 N ATOM 289 CA CYS A 20 -8.020 5.015 -2.076 1.00 0.00 C ATOM 290 C CYS A 20 -8.878 5.135 -3.351 1.00 0.00 C ATOM 291 O CYS A 20 -8.331 5.176 -4.439 1.00 0.00 O ATOM 292 CB CYS A 20 -8.277 6.224 -1.133 1.00 0.00 C ATOM 293 SG CYS A 20 -7.171 6.443 0.288 1.00 0.00 S ATOM 0 H CYS A 20 -6.403 5.936 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.241 4.114 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.233 7.132 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.296 6.142 -0.754 1.00 0.00 H new ATOM 365 N GLN B 4 9.833 -2.699 5.185 1.00 0.00 N ATOM 366 CA GLN B 4 10.010 -3.911 4.325 1.00 0.00 C ATOM 367 C GLN B 4 9.134 -3.800 3.076 1.00 0.00 C ATOM 368 O GLN B 4 8.140 -3.098 3.086 1.00 0.00 O ATOM 369 CB GLN B 4 9.610 -5.136 5.172 1.00 0.00 C ATOM 370 CG GLN B 4 10.029 -6.485 4.532 1.00 0.00 C ATOM 371 CD GLN B 4 11.560 -6.602 4.455 1.00 0.00 C ATOM 372 OE1 GLN B 4 12.263 -6.276 5.388 1.00 0.00 O ATOM 373 NE2 GLN B 4 12.123 -7.066 3.374 1.00 0.00 N ATOM 0 HA GLN B 4 11.043 -4.007 3.991 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.066 -5.052 6.158 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.530 -5.131 5.319 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.626 -7.311 5.118 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.603 -6.566 3.532 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.548 -7.345 2.579 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.138 -7.150 3.323 1.00 0.00 H new ATOM 382 N HIS B 5 9.525 -4.503 2.038 1.00 0.00 N ATOM 383 CA HIS B 5 8.717 -4.463 0.768 1.00 0.00 C ATOM 384 C HIS B 5 7.332 -5.110 1.134 1.00 0.00 C ATOM 385 O HIS B 5 7.186 -5.709 2.182 1.00 0.00 O ATOM 386 CB HIS B 5 9.437 -5.287 -0.351 1.00 0.00 C ATOM 387 CG HIS B 5 10.896 -4.847 -0.572 1.00 0.00 C ATOM 388 ND1 HIS B 5 11.274 -3.944 -1.417 1.00 0.00 N ATOM 389 CD2 HIS B 5 12.086 -5.262 0.015 1.00 0.00 C ATOM 390 CE1 HIS B 5 12.561 -3.803 -1.372 1.00 0.00 C ATOM 391 NE2 HIS B 5 13.107 -4.602 -0.495 1.00 0.00 N ATOM 0 H HIS B 5 10.355 -5.095 2.011 1.00 0.00 H new ATOM 0 HA HIS B 5 8.596 -3.449 0.388 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.417 -6.344 -0.087 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.885 -5.182 -1.285 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.163 -6.019 0.781 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.116 -3.109 -1.986 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.095 -4.694 -0.259 1.00 0.00 H new ATOM 399 N LEU B 6 6.358 -4.977 0.267 1.00 0.00 N ATOM 400 CA LEU B 6 4.970 -5.529 0.481 1.00 0.00 C ATOM 401 C LEU B 6 4.429 -6.633 -0.419 1.00 0.00 C ATOM 402 O LEU B 6 3.818 -7.613 -0.042 1.00 0.00 O ATOM 403 CB LEU B 6 4.010 -4.315 0.436 1.00 0.00 C ATOM 404 CG LEU B 6 4.174 -3.388 1.672 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.423 -2.072 1.433 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.541 -4.042 2.905 1.00 0.00 C ATOM 0 H LEU B 6 6.469 -4.487 -0.621 1.00 0.00 H new ATOM 0 HA LEU B 6 5.039 -6.059 1.431 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.195 -3.742 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.981 -4.670 0.385 1.00 0.00 H new ATOM 0 HG LEU B 6 5.239 -3.213 1.827 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.540 -1.424 2.301 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.830 -1.576 0.552 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.365 -2.280 1.275 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.661 -3.385 3.767 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.480 -4.212 2.722 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.032 -4.995 3.104 1.00 0.00 H new ATOM 418 N CYS B 7 4.731 -6.339 -1.618 1.00 0.00 N ATOM 419 CA CYS B 7 4.393 -7.137 -2.844 1.00 0.00 C ATOM 420 C CYS B 7 3.134 -8.040 -2.847 1.00 0.00 C ATOM 421 O CYS B 7 2.214 -7.720 -3.573 1.00 0.00 O ATOM 422 CB CYS B 7 5.599 -8.006 -3.186 1.00 0.00 C ATOM 423 SG CYS B 7 5.810 -8.268 -4.961 1.00 0.00 S ATOM 0 H CYS B 7 5.254 -5.492 -1.843 1.00 0.00 H new ATOM 0 HA CYS B 7 4.142 -6.368 -3.575 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.499 -7.540 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.493 -8.972 -2.693 1.00 0.00 H new ATOM 428 N GLY B 8 3.089 -9.108 -2.089 1.00 0.00 N ATOM 429 CA GLY B 8 1.865 -9.980 -2.107 1.00 0.00 C ATOM 430 C GLY B 8 1.296 -10.297 -0.722 1.00 0.00 C ATOM 431 O GLY B 8 1.966 -10.864 0.118 1.00 0.00 O ATOM 0 H GLY B 8 3.835 -9.414 -1.464 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.093 -9.490 -2.700 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.108 -10.916 -2.610 1.00 0.00 H new ATOM 435 N SER B 9 0.058 -9.891 -0.582 1.00 0.00 N ATOM 436 CA SER B 9 -0.783 -10.052 0.646 1.00 0.00 C ATOM 437 C SER B 9 -0.484 -8.893 1.577 1.00 0.00 C ATOM 438 O SER B 9 -1.396 -8.287 2.105 1.00 0.00 O ATOM 439 CB SER B 9 -0.501 -11.437 1.390 1.00 0.00 C ATOM 440 OG SER B 9 0.567 -11.247 2.313 1.00 0.00 O ATOM 0 H SER B 9 -0.440 -9.416 -1.335 1.00 0.00 H new ATOM 0 HA SER B 9 -1.833 -10.057 0.355 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.396 -11.776 1.912 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.243 -12.210 0.666 1.00 0.00 H new ATOM 0 HG SER B 9 1.396 -11.070 1.822 1.00 0.00 H new ATOM 446 N HIS B 10 0.785 -8.622 1.753 1.00 0.00 N ATOM 447 CA HIS B 10 1.197 -7.497 2.646 1.00 0.00 C ATOM 448 C HIS B 10 0.769 -6.212 1.962 1.00 0.00 C ATOM 449 O HIS B 10 0.312 -5.304 2.619 1.00 0.00 O ATOM 450 CB HIS B 10 2.678 -7.368 2.834 1.00 0.00 C ATOM 451 CG HIS B 10 3.287 -8.661 3.394 1.00 0.00 C ATOM 452 ND1 HIS B 10 3.190 -9.073 4.617 1.00 0.00 N ATOM 453 CD2 HIS B 10 4.034 -9.643 2.762 1.00 0.00 C ATOM 454 CE1 HIS B 10 3.813 -10.203 4.749 1.00 0.00 C ATOM 455 NE2 HIS B 10 4.352 -10.593 3.621 1.00 0.00 N ATOM 0 H HIS B 10 1.553 -9.132 1.317 1.00 0.00 H new ATOM 0 HA HIS B 10 0.743 -7.687 3.619 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.147 -7.126 1.880 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.889 -6.541 3.512 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.315 -9.632 1.719 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.879 -10.754 5.675 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.894 -11.439 3.446 1.00 0.00 H new ATOM 463 N LEU B 11 0.949 -6.167 0.663 1.00 0.00 N ATOM 464 CA LEU B 11 0.544 -4.952 -0.122 1.00 0.00 C ATOM 465 C LEU B 11 -0.902 -4.682 0.128 1.00 0.00 C ATOM 466 O LEU B 11 -1.284 -3.579 0.429 1.00 0.00 O ATOM 467 CB LEU B 11 0.678 -5.151 -1.639 1.00 0.00 C ATOM 468 CG LEU B 11 1.822 -4.373 -2.238 1.00 0.00 C ATOM 469 CD1 LEU B 11 1.805 -4.520 -3.773 1.00 0.00 C ATOM 470 CD2 LEU B 11 1.722 -2.858 -1.930 1.00 0.00 C ATOM 0 H LEU B 11 1.359 -6.919 0.110 1.00 0.00 H new ATOM 0 HA LEU B 11 1.199 -4.141 0.197 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.818 -6.211 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.251 -4.850 -2.123 1.00 0.00 H new ATOM 0 HG LEU B 11 2.736 -4.775 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.633 -3.956 -4.202 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.906 -5.572 -4.039 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.863 -4.136 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.567 -2.338 -2.381 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.792 -2.464 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.736 -2.704 -0.851 1.00 0.00 H new ATOM 482 N VAL B 12 -1.620 -5.754 -0.017 1.00 0.00 N ATOM 483 CA VAL B 12 -3.105 -5.782 0.169 1.00 0.00 C ATOM 484 C VAL B 12 -3.450 -5.658 1.671 1.00 0.00 C ATOM 485 O VAL B 12 -4.609 -5.517 2.014 1.00 0.00 O ATOM 486 CB VAL B 12 -3.637 -7.140 -0.418 1.00 0.00 C ATOM 487 CG1 VAL B 12 -5.177 -7.314 -0.336 1.00 0.00 C ATOM 488 CG2 VAL B 12 -3.248 -7.215 -1.899 1.00 0.00 C ATOM 0 H VAL B 12 -1.223 -6.659 -0.269 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.575 -4.946 -0.349 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.188 -7.928 0.187 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.458 -8.277 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.493 -7.273 0.706 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.664 -6.514 -0.894 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.609 -8.152 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.695 -6.378 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.163 -7.169 -1.993 1.00 0.00 H new ATOM 498 N GLU B 13 -2.449 -5.699 2.525 1.00 0.00 N ATOM 499 CA GLU B 13 -2.667 -5.596 3.993 1.00 0.00 C ATOM 500 C GLU B 13 -2.141 -4.247 4.427 1.00 0.00 C ATOM 501 O GLU B 13 -2.352 -3.825 5.544 1.00 0.00 O ATOM 502 CB GLU B 13 -1.908 -6.732 4.641 1.00 0.00 C ATOM 503 CG GLU B 13 -1.998 -6.669 6.177 1.00 0.00 C ATOM 504 CD GLU B 13 -1.295 -7.920 6.730 1.00 0.00 C ATOM 505 OE1 GLU B 13 -1.824 -8.994 6.489 1.00 0.00 O ATOM 506 OE2 GLU B 13 -0.269 -7.728 7.361 1.00 0.00 O ATOM 0 H GLU B 13 -1.472 -5.802 2.251 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.716 -5.672 4.278 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.308 -7.684 4.291 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.863 -6.693 4.335 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.522 -5.763 6.553 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.039 -6.639 6.500 1.00 0.00 H new ATOM 513 N ALA B 14 -1.449 -3.628 3.507 1.00 0.00 N ATOM 514 CA ALA B 14 -0.849 -2.293 3.715 1.00 0.00 C ATOM 515 C ALA B 14 -1.670 -1.333 2.835 1.00 0.00 C ATOM 516 O ALA B 14 -1.594 -0.131 2.984 1.00 0.00 O ATOM 517 CB ALA B 14 0.653 -2.344 3.289 1.00 0.00 C ATOM 0 H ALA B 14 -1.273 -4.019 2.581 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.873 -1.964 4.754 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.107 -1.364 3.438 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.178 -3.083 3.894 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.724 -2.620 2.237 1.00 0.00 H new ATOM 523 N LEU B 15 -2.429 -1.926 1.940 1.00 0.00 N ATOM 524 CA LEU B 15 -3.306 -1.164 0.996 1.00 0.00 C ATOM 525 C LEU B 15 -4.704 -1.196 1.591 1.00 0.00 C ATOM 526 O LEU B 15 -5.485 -0.293 1.390 1.00 0.00 O ATOM 527 CB LEU B 15 -3.232 -1.855 -0.390 1.00 0.00 C ATOM 528 CG LEU B 15 -4.352 -1.540 -1.411 1.00 0.00 C ATOM 529 CD1 LEU B 15 -4.651 -0.036 -1.605 1.00 0.00 C ATOM 530 CD2 LEU B 15 -3.898 -2.154 -2.744 1.00 0.00 C ATOM 0 H LEU B 15 -2.476 -2.938 1.824 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.001 -0.126 0.860 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.278 -1.591 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.220 -2.933 -0.227 1.00 0.00 H new ATOM 0 HG LEU B 15 -5.285 -1.958 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -5.449 0.085 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.962 0.399 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.753 0.471 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.652 -1.963 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.952 -1.706 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.767 -3.229 -2.624 1.00 0.00 H new ATOM 542 N TYR B 16 -5.008 -2.224 2.325 1.00 0.00 N ATOM 543 CA TYR B 16 -6.378 -2.266 2.920 1.00 0.00 C ATOM 544 C TYR B 16 -6.400 -1.312 4.098 1.00 0.00 C ATOM 545 O TYR B 16 -7.263 -0.467 4.237 1.00 0.00 O ATOM 546 CB TYR B 16 -6.744 -3.704 3.424 1.00 0.00 C ATOM 547 CG TYR B 16 -8.117 -3.433 4.034 1.00 0.00 C ATOM 548 CD1 TYR B 16 -9.130 -3.126 3.162 1.00 0.00 C ATOM 549 CD2 TYR B 16 -8.360 -3.419 5.393 1.00 0.00 C ATOM 550 CE1 TYR B 16 -10.371 -2.798 3.604 1.00 0.00 C ATOM 551 CE2 TYR B 16 -9.622 -3.090 5.856 1.00 0.00 C ATOM 552 CZ TYR B 16 -10.637 -2.774 4.959 1.00 0.00 C ATOM 553 OH TYR B 16 -11.902 -2.438 5.400 1.00 0.00 O ATOM 0 H TYR B 16 -4.397 -3.013 2.537 1.00 0.00 H new ATOM 0 HA TYR B 16 -7.105 -1.983 2.159 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -6.785 -4.431 2.613 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -6.031 -4.083 4.156 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -8.936 -3.146 2.100 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.571 -3.663 6.089 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -11.150 -2.556 2.896 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -9.819 -3.079 6.918 1.00 0.00 H new ATOM 0 HH TYR B 16 -11.926 -2.469 6.379 1.00 0.00 H new ATOM 563 N LEU B 17 -5.403 -1.538 4.886 1.00 0.00 N ATOM 564 CA LEU B 17 -5.133 -0.781 6.126 1.00 0.00 C ATOM 565 C LEU B 17 -5.195 0.714 5.818 1.00 0.00 C ATOM 566 O LEU B 17 -5.515 1.518 6.670 1.00 0.00 O ATOM 567 CB LEU B 17 -3.757 -1.272 6.595 1.00 0.00 C ATOM 568 CG LEU B 17 -3.782 -1.711 8.108 1.00 0.00 C ATOM 569 CD1 LEU B 17 -4.504 -0.699 9.048 1.00 0.00 C ATOM 570 CD2 LEU B 17 -4.418 -3.120 8.251 1.00 0.00 C ATOM 0 H LEU B 17 -4.716 -2.270 4.706 1.00 0.00 H new ATOM 0 HA LEU B 17 -5.861 -0.939 6.921 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -3.440 -2.112 5.977 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.021 -0.480 6.458 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.741 -1.736 8.430 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -4.479 -1.072 10.072 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.999 0.266 9.001 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -5.540 -0.582 8.730 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.428 -3.410 9.302 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -5.439 -3.099 7.871 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.834 -3.842 7.681 1.00 0.00 H new ATOM 582 N VAL B 18 -4.882 1.023 4.580 1.00 0.00 N ATOM 583 CA VAL B 18 -4.890 2.431 4.122 1.00 0.00 C ATOM 584 C VAL B 18 -6.250 2.811 3.499 1.00 0.00 C ATOM 585 O VAL B 18 -6.901 3.720 3.982 1.00 0.00 O ATOM 586 CB VAL B 18 -3.665 2.557 3.143 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.998 2.535 1.638 1.00 0.00 C ATOM 588 CG2 VAL B 18 -2.855 3.813 3.511 1.00 0.00 C ATOM 0 H VAL B 18 -4.619 0.343 3.866 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.779 3.144 4.939 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.077 1.651 3.287 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -3.078 2.629 1.060 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.490 1.595 1.388 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -4.662 3.366 1.400 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.004 3.907 2.837 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.489 4.695 3.420 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -2.497 3.728 4.537 1.00 0.00 H new ATOM 598 N CYS B 19 -6.650 2.113 2.469 1.00 0.00 N ATOM 599 CA CYS B 19 -7.942 2.394 1.788 1.00 0.00 C ATOM 600 C CYS B 19 -8.367 1.307 0.848 1.00 0.00 C ATOM 601 O CYS B 19 -9.211 0.510 1.210 1.00 0.00 O ATOM 602 CB CYS B 19 -7.841 3.729 0.987 1.00 0.00 C ATOM 603 SG CYS B 19 -7.995 5.347 1.770 1.00 0.00 S ATOM 0 H CYS B 19 -6.120 1.342 2.064 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.692 2.462 2.576 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.874 3.718 0.484 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.605 3.685 0.211 1.00 0.00 H new ATOM 608 N GLY B 20 -7.787 1.289 -0.323 1.00 0.00 N ATOM 609 CA GLY B 20 -8.176 0.252 -1.290 1.00 0.00 C ATOM 610 C GLY B 20 -8.777 1.057 -2.435 1.00 0.00 C ATOM 611 O GLY B 20 -8.109 1.521 -3.340 1.00 0.00 O ATOM 0 H GLY B 20 -7.071 1.943 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.319 -0.336 -1.617 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.898 -0.445 -0.865 1.00 0.00 H new ATOM 615 N GLU B 21 -10.066 1.179 -2.294 1.00 0.00 N ATOM 616 CA GLU B 21 -10.947 1.929 -3.234 1.00 0.00 C ATOM 617 C GLU B 21 -11.855 2.708 -2.240 1.00 0.00 C ATOM 618 O GLU B 21 -13.031 2.909 -2.470 1.00 0.00 O ATOM 619 CB GLU B 21 -11.711 0.885 -4.089 1.00 0.00 C ATOM 620 CG GLU B 21 -12.590 1.594 -5.139 1.00 0.00 C ATOM 621 CD GLU B 21 -14.031 1.065 -5.035 1.00 0.00 C ATOM 622 OE1 GLU B 21 -14.239 -0.050 -5.486 1.00 0.00 O ATOM 623 OE2 GLU B 21 -14.846 1.800 -4.500 1.00 0.00 O ATOM 0 H GLU B 21 -10.575 0.762 -1.515 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.466 2.599 -3.946 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.002 0.223 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.332 0.262 -3.445 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.573 2.672 -4.977 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.196 1.416 -6.140 1.00 0.00 H new ATOM 630 N ARG B 22 -11.201 3.094 -1.163 1.00 0.00 N ATOM 631 CA ARG B 22 -11.722 3.854 0.040 1.00 0.00 C ATOM 632 C ARG B 22 -11.603 2.696 1.023 1.00 0.00 C ATOM 633 O ARG B 22 -10.994 2.758 2.073 1.00 0.00 O ATOM 634 CB ARG B 22 -13.239 4.287 -0.026 1.00 0.00 C ATOM 635 CG ARG B 22 -13.359 5.610 -0.804 1.00 0.00 C ATOM 636 CD ARG B 22 -14.785 6.198 -0.702 1.00 0.00 C ATOM 637 NE ARG B 22 -15.718 5.363 -1.528 1.00 0.00 N ATOM 638 CZ ARG B 22 -16.344 5.921 -2.533 1.00 0.00 C ATOM 639 NH1 ARG B 22 -15.654 6.319 -3.567 1.00 0.00 N ATOM 640 NH2 ARG B 22 -17.637 6.064 -2.475 1.00 0.00 N ATOM 0 H ARG B 22 -10.208 2.885 -1.062 1.00 0.00 H new ATOM 0 HA ARG B 22 -11.207 4.797 0.222 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.829 3.511 -0.513 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.639 4.407 0.981 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.639 6.329 -0.414 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.107 5.442 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.113 6.212 0.337 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -14.793 7.230 -1.053 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.862 4.377 -1.310 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.642 6.193 -3.584 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.127 6.756 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -18.149 5.743 -1.654 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -18.138 6.497 -3.251 1.00 0.00 H new