USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0.63 K(o=0.63,f=-0.014) USER MOD Single : A 8 THR OG1 : rot -40:sc= 0.0281 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0198 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0759 K(o=-0.076,f=-0.74) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.786 K(o=0.79,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.456 1.551 -4.635 1.00 0.00 N ATOM 11 CA ILE A 2 4.471 0.918 -5.502 1.00 0.00 C ATOM 12 C ILE A 2 5.408 1.933 -6.177 1.00 0.00 C ATOM 13 O ILE A 2 6.618 1.744 -6.181 1.00 0.00 O ATOM 14 CB ILE A 2 3.788 -0.036 -6.505 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.785 -0.843 -7.355 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.891 0.715 -7.494 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.581 -1.924 -6.656 1.00 0.00 C ATOM 0 HA ILE A 2 5.128 0.323 -4.868 1.00 0.00 H new ATOM 0 HB ILE A 2 3.207 -0.708 -5.874 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.233 -1.307 -8.172 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.490 -0.143 -7.803 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.431 0.004 -8.180 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.112 1.247 -6.947 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.490 1.429 -8.059 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.242 -2.410 -7.373 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.176 -1.480 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.899 -2.662 -6.233 1.00 0.00 H new ATOM 29 N VAL A 3 4.891 3.049 -6.698 1.00 0.00 N ATOM 30 CA VAL A 3 5.694 4.065 -7.417 1.00 0.00 C ATOM 31 C VAL A 3 6.649 4.793 -6.458 1.00 0.00 C ATOM 32 O VAL A 3 7.817 5.027 -6.775 1.00 0.00 O ATOM 33 CB VAL A 3 4.767 5.062 -8.149 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.548 6.053 -9.015 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.774 4.348 -9.079 1.00 0.00 C ATOM 0 H VAL A 3 3.900 3.282 -6.637 1.00 0.00 H new ATOM 0 HA VAL A 3 6.305 3.557 -8.163 1.00 0.00 H new ATOM 0 HB VAL A 3 4.239 5.589 -7.354 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.852 6.732 -9.508 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.230 6.626 -8.387 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.118 5.508 -9.767 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.142 5.087 -9.573 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.323 3.780 -9.830 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.151 3.670 -8.495 1.00 0.00 H new ATOM 45 N GLU A 4 6.159 5.053 -5.247 1.00 0.00 N ATOM 46 CA GLU A 4 6.847 5.679 -4.108 1.00 0.00 C ATOM 47 C GLU A 4 7.989 4.820 -3.521 1.00 0.00 C ATOM 48 O GLU A 4 8.806 5.321 -2.747 1.00 0.00 O ATOM 49 CB GLU A 4 5.749 5.970 -3.069 1.00 0.00 C ATOM 50 CG GLU A 4 6.176 6.629 -1.751 1.00 0.00 C ATOM 51 CD GLU A 4 4.950 6.877 -0.851 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.154 5.926 -0.643 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.772 8.016 -0.354 1.00 0.00 O ATOM 0 H GLU A 4 5.195 4.814 -5.014 1.00 0.00 H new ATOM 0 HA GLU A 4 7.354 6.589 -4.430 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.003 6.611 -3.539 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.255 5.028 -2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.892 5.990 -1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.681 7.573 -1.956 1.00 0.00 H new ATOM 60 N GLN A 5 8.082 3.536 -3.887 1.00 0.00 N ATOM 61 CA GLN A 5 9.121 2.610 -3.411 1.00 0.00 C ATOM 62 C GLN A 5 9.972 2.011 -4.537 1.00 0.00 C ATOM 63 O GLN A 5 11.181 1.868 -4.367 1.00 0.00 O ATOM 64 CB GLN A 5 8.464 1.504 -2.560 1.00 0.00 C ATOM 65 CG GLN A 5 7.799 2.023 -1.268 1.00 0.00 C ATOM 66 CD GLN A 5 8.805 2.539 -0.235 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.208 1.833 0.680 1.00 0.00 O ATOM 68 NE2 GLN A 5 9.252 3.774 -0.336 1.00 0.00 N ATOM 0 H GLN A 5 7.425 3.101 -4.535 1.00 0.00 H new ATOM 0 HA GLN A 5 9.817 3.186 -2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.714 0.992 -3.163 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.220 0.764 -2.296 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.105 2.825 -1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.210 1.221 -0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.925 4.374 -1.093 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.925 4.130 0.343 1.00 0.00 H new ATOM 77 N CYS A 6 9.376 1.683 -5.689 1.00 0.00 N ATOM 78 CA CYS A 6 10.031 0.962 -6.787 1.00 0.00 C ATOM 79 C CYS A 6 10.455 1.850 -7.967 1.00 0.00 C ATOM 80 O CYS A 6 11.439 1.523 -8.625 1.00 0.00 O ATOM 81 CB CYS A 6 9.098 -0.166 -7.248 1.00 0.00 C ATOM 82 SG CYS A 6 8.887 -1.511 -6.052 1.00 0.00 S ATOM 0 H CYS A 6 8.403 1.917 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 6 10.968 0.560 -6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.120 0.259 -7.472 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.486 -0.582 -8.178 1.00 0.00 H new ATOM 87 N CYS A 7 9.766 2.965 -8.238 1.00 0.00 N ATOM 88 CA CYS A 7 10.114 3.865 -9.352 1.00 0.00 C ATOM 89 C CYS A 7 10.990 5.042 -8.889 1.00 0.00 C ATOM 90 O CYS A 7 12.064 5.273 -9.445 1.00 0.00 O ATOM 91 CB CYS A 7 8.838 4.310 -10.072 1.00 0.00 C ATOM 92 SG CYS A 7 9.094 5.488 -11.432 1.00 0.00 S ATOM 0 H CYS A 7 8.957 3.270 -7.697 1.00 0.00 H new ATOM 0 HA CYS A 7 10.726 3.320 -10.070 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.335 3.427 -10.466 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.166 4.761 -9.342 1.00 0.00 H new ATOM 97 N THR A 8 10.580 5.755 -7.831 1.00 0.00 N ATOM 98 CA THR A 8 11.337 6.904 -7.286 1.00 0.00 C ATOM 99 C THR A 8 12.505 6.498 -6.370 1.00 0.00 C ATOM 100 O THR A 8 13.347 7.325 -6.020 1.00 0.00 O ATOM 101 CB THR A 8 10.380 7.884 -6.586 1.00 0.00 C ATOM 102 OG1 THR A 8 10.948 9.174 -6.481 1.00 0.00 O ATOM 103 CG2 THR A 8 9.942 7.438 -5.190 1.00 0.00 C ATOM 0 H THR A 8 9.717 5.557 -7.326 1.00 0.00 H new ATOM 0 HA THR A 8 11.803 7.405 -8.134 1.00 0.00 H new ATOM 0 HB THR A 8 9.496 7.903 -7.223 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.897 9.096 -6.249 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.269 8.183 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.426 6.480 -5.259 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.818 7.333 -4.550 1.00 0.00 H new ATOM 111 N SER A 9 12.571 5.220 -5.987 1.00 0.00 N ATOM 112 CA SER A 9 13.634 4.600 -5.178 1.00 0.00 C ATOM 113 C SER A 9 13.855 3.135 -5.609 1.00 0.00 C ATOM 114 O SER A 9 13.260 2.680 -6.588 1.00 0.00 O ATOM 115 CB SER A 9 13.266 4.704 -3.689 1.00 0.00 C ATOM 116 OG SER A 9 14.406 4.461 -2.882 1.00 0.00 O ATOM 0 H SER A 9 11.846 4.550 -6.245 1.00 0.00 H new ATOM 0 HA SER A 9 14.573 5.129 -5.339 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.865 5.695 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.483 3.985 -3.450 1.00 0.00 H new ATOM 0 HG SER A 9 14.159 4.532 -1.936 1.00 0.00 H new ATOM 122 N ILE A 10 14.708 2.395 -4.896 1.00 0.00 N ATOM 123 CA ILE A 10 14.922 0.944 -5.079 1.00 0.00 C ATOM 124 C ILE A 10 14.075 0.148 -4.071 1.00 0.00 C ATOM 125 O ILE A 10 13.982 0.515 -2.897 1.00 0.00 O ATOM 126 CB ILE A 10 16.431 0.595 -5.007 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.202 1.340 -6.121 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.642 -0.928 -5.104 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.707 1.046 -6.207 1.00 0.00 C ATOM 0 H ILE A 10 15.287 2.791 -4.155 1.00 0.00 H new ATOM 0 HA ILE A 10 14.587 0.655 -6.075 1.00 0.00 H new ATOM 0 HB ILE A 10 16.823 0.922 -4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.747 1.091 -7.080 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.069 2.412 -5.974 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.707 -1.152 -5.052 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.127 -1.420 -4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.241 -1.291 -6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.144 1.622 -7.022 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.186 1.324 -5.268 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.860 -0.017 -6.391 1.00 0.00 H new ATOM 141 N CYS A 11 13.493 -0.969 -4.522 1.00 0.00 N ATOM 142 CA CYS A 11 12.672 -1.882 -3.723 1.00 0.00 C ATOM 143 C CYS A 11 13.143 -3.345 -3.859 1.00 0.00 C ATOM 144 O CYS A 11 14.062 -3.645 -4.626 1.00 0.00 O ATOM 145 CB CYS A 11 11.202 -1.688 -4.132 1.00 0.00 C ATOM 146 SG CYS A 11 10.746 -2.299 -5.780 1.00 0.00 S ATOM 0 H CYS A 11 13.585 -1.272 -5.491 1.00 0.00 H new ATOM 0 HA CYS A 11 12.778 -1.648 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.572 -2.186 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.970 -0.624 -4.084 1.00 0.00 H new ATOM 151 N SER A 12 12.502 -4.250 -3.108 1.00 0.00 N ATOM 152 CA SER A 12 12.793 -5.693 -3.058 1.00 0.00 C ATOM 153 C SER A 12 11.512 -6.534 -3.153 1.00 0.00 C ATOM 154 O SER A 12 10.415 -6.028 -2.900 1.00 0.00 O ATOM 155 CB SER A 12 13.501 -6.046 -1.737 1.00 0.00 C ATOM 156 OG SER A 12 14.749 -5.392 -1.620 1.00 0.00 O ATOM 0 H SER A 12 11.733 -3.988 -2.491 1.00 0.00 H new ATOM 0 HA SER A 12 13.433 -5.920 -3.911 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.864 -5.767 -0.897 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.649 -7.124 -1.681 1.00 0.00 H new ATOM 0 HG SER A 12 15.169 -5.638 -0.769 1.00 0.00 H new ATOM 162 N LEU A 13 11.636 -7.843 -3.402 1.00 0.00 N ATOM 163 CA LEU A 13 10.525 -8.806 -3.392 1.00 0.00 C ATOM 164 C LEU A 13 9.711 -8.797 -2.082 1.00 0.00 C ATOM 165 O LEU A 13 8.492 -8.973 -2.109 1.00 0.00 O ATOM 166 CB LEU A 13 10.996 -10.204 -3.857 1.00 0.00 C ATOM 167 CG LEU A 13 11.909 -11.115 -3.008 1.00 0.00 C ATOM 168 CD1 LEU A 13 13.233 -10.459 -2.629 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.235 -11.691 -1.762 1.00 0.00 C ATOM 0 H LEU A 13 12.534 -8.274 -3.622 1.00 0.00 H new ATOM 0 HA LEU A 13 9.797 -8.474 -4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.094 -10.780 -4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.507 -10.056 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 13 12.122 -11.951 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.826 -11.153 -2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.781 -10.197 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.039 -9.557 -2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.944 -12.319 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.907 -10.876 -1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.373 -12.289 -2.058 1.00 0.00 H new ATOM 181 N TYR A 14 10.357 -8.464 -0.960 1.00 0.00 N ATOM 182 CA TYR A 14 9.724 -8.335 0.357 1.00 0.00 C ATOM 183 C TYR A 14 8.799 -7.103 0.479 1.00 0.00 C ATOM 184 O TYR A 14 7.932 -7.077 1.352 1.00 0.00 O ATOM 185 CB TYR A 14 10.821 -8.311 1.435 1.00 0.00 C ATOM 186 CG TYR A 14 11.692 -9.556 1.467 1.00 0.00 C ATOM 187 CD1 TYR A 14 11.210 -10.740 2.061 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.973 -9.538 0.879 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.010 -11.900 2.076 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.773 -10.699 0.893 1.00 0.00 C ATOM 191 CZ TYR A 14 13.294 -11.886 1.489 1.00 0.00 C ATOM 192 OH TYR A 14 14.060 -13.012 1.503 1.00 0.00 O ATOM 0 H TYR A 14 11.359 -8.272 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 14 9.074 -9.198 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.457 -7.441 1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.353 -8.184 2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.226 -10.758 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.342 -8.634 0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.640 -12.803 2.538 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.756 -10.680 0.446 1.00 0.00 H new ATOM 0 HH TYR A 14 14.914 -12.832 1.057 1.00 0.00 H new ATOM 202 N GLN A 15 8.960 -6.106 -0.401 1.00 0.00 N ATOM 203 CA GLN A 15 8.029 -4.979 -0.553 1.00 0.00 C ATOM 204 C GLN A 15 7.030 -5.228 -1.693 1.00 0.00 C ATOM 205 O GLN A 15 5.844 -4.945 -1.539 1.00 0.00 O ATOM 206 CB GLN A 15 8.805 -3.667 -0.778 1.00 0.00 C ATOM 207 CG GLN A 15 9.659 -3.237 0.427 1.00 0.00 C ATOM 208 CD GLN A 15 8.859 -2.891 1.689 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.639 -2.768 1.702 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.515 -2.711 2.813 1.00 0.00 N ATOM 0 H GLN A 15 9.755 -6.059 -1.039 1.00 0.00 H new ATOM 0 HA GLN A 15 7.456 -4.888 0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.452 -3.783 -1.647 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.097 -2.872 -1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.357 -4.039 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.255 -2.370 0.142 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.530 -2.807 2.832 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.009 -2.475 3.667 1.00 0.00 H new ATOM 219 N LEU A 16 7.482 -5.806 -2.807 1.00 0.00 N ATOM 220 CA LEU A 16 6.650 -6.124 -3.972 1.00 0.00 C ATOM 221 C LEU A 16 5.498 -7.096 -3.636 1.00 0.00 C ATOM 222 O LEU A 16 4.382 -6.895 -4.113 1.00 0.00 O ATOM 223 CB LEU A 16 7.568 -6.670 -5.079 1.00 0.00 C ATOM 224 CG LEU A 16 8.454 -5.620 -5.780 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.535 -6.276 -6.635 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.615 -4.751 -6.711 1.00 0.00 C ATOM 0 H LEU A 16 8.459 -6.073 -2.929 1.00 0.00 H new ATOM 0 HA LEU A 16 6.155 -5.216 -4.318 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.213 -7.436 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.950 -7.160 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 16 8.913 -5.024 -4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.139 -5.505 -7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.172 -6.896 -6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.068 -6.896 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.255 -4.015 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.143 -5.378 -7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.846 -4.237 -6.134 1.00 0.00 H new ATOM 238 N GLU A 17 5.700 -8.087 -2.755 1.00 0.00 N ATOM 239 CA GLU A 17 4.608 -8.969 -2.294 1.00 0.00 C ATOM 240 C GLU A 17 3.476 -8.246 -1.536 1.00 0.00 C ATOM 241 O GLU A 17 2.356 -8.760 -1.492 1.00 0.00 O ATOM 242 CB GLU A 17 5.145 -10.123 -1.427 1.00 0.00 C ATOM 243 CG GLU A 17 5.779 -11.239 -2.266 1.00 0.00 C ATOM 244 CD GLU A 17 5.694 -12.591 -1.535 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.557 -12.885 -0.674 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.754 -13.368 -1.835 1.00 0.00 O ATOM 0 H GLU A 17 6.609 -8.301 -2.345 1.00 0.00 H new ATOM 0 HA GLU A 17 4.170 -9.360 -3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.884 -9.734 -0.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.330 -10.537 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.272 -11.309 -3.228 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.822 -10.997 -2.472 1.00 0.00 H new ATOM 253 N ASN A 18 3.713 -7.045 -0.991 1.00 0.00 N ATOM 254 CA ASN A 18 2.683 -6.263 -0.294 1.00 0.00 C ATOM 255 C ASN A 18 1.660 -5.628 -1.261 1.00 0.00 C ATOM 256 O ASN A 18 0.641 -5.096 -0.812 1.00 0.00 O ATOM 257 CB ASN A 18 3.354 -5.206 0.605 1.00 0.00 C ATOM 258 CG ASN A 18 4.278 -5.791 1.665 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.087 -6.890 2.173 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.304 -5.071 2.063 1.00 0.00 N ATOM 0 H ASN A 18 4.625 -6.588 -1.021 1.00 0.00 H new ATOM 0 HA ASN A 18 2.109 -6.946 0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.925 -4.521 -0.022 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.579 -4.618 1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.929 -5.429 2.786 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.475 -4.155 1.649 1.00 0.00 H new ATOM 267 N TYR A 19 1.908 -5.698 -2.575 1.00 0.00 N ATOM 268 CA TYR A 19 1.068 -5.123 -3.632 1.00 0.00 C ATOM 269 C TYR A 19 0.347 -6.177 -4.500 1.00 0.00 C ATOM 270 O TYR A 19 -0.400 -5.802 -5.409 1.00 0.00 O ATOM 271 CB TYR A 19 1.938 -4.189 -4.483 1.00 0.00 C ATOM 272 CG TYR A 19 2.701 -3.117 -3.717 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.050 -2.265 -2.803 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.088 -3.005 -3.903 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.790 -1.318 -2.070 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.831 -2.044 -3.196 1.00 0.00 C ATOM 277 CZ TYR A 19 4.187 -1.204 -2.264 1.00 0.00 C ATOM 278 OH TYR A 19 4.912 -0.299 -1.552 1.00 0.00 O ATOM 0 H TYR A 19 2.730 -6.175 -2.944 1.00 0.00 H new ATOM 0 HA TYR A 19 0.262 -4.565 -3.156 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.656 -4.795 -5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.300 -3.699 -5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.981 -2.339 -2.665 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.589 -3.664 -4.596 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.291 -0.677 -1.358 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.893 -1.949 -3.366 1.00 0.00 H new ATOM 0 HH TYR A 19 5.855 -0.358 -1.812 1.00 0.00 H new ATOM 288 N CYS A 20 0.539 -7.475 -4.235 1.00 0.00 N ATOM 289 CA CYS A 20 -0.165 -8.561 -4.927 1.00 0.00 C ATOM 290 C CYS A 20 -1.678 -8.589 -4.608 1.00 0.00 C ATOM 291 O CYS A 20 -2.126 -8.063 -3.584 1.00 0.00 O ATOM 292 CB CYS A 20 0.505 -9.912 -4.629 1.00 0.00 C ATOM 293 SG CYS A 20 2.261 -10.027 -5.070 1.00 0.00 S ATOM 0 H CYS A 20 1.195 -7.804 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.088 -8.368 -5.997 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.401 -10.122 -3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.038 -10.692 -5.163 1.00 0.00 H new ATOM 383 N HIS B 5 16.052 0.651 -9.927 1.00 0.00 N ATOM 384 CA HIS B 5 14.838 1.433 -10.189 1.00 0.00 C ATOM 385 C HIS B 5 13.983 0.720 -11.243 1.00 0.00 C ATOM 386 O HIS B 5 14.484 0.240 -12.266 1.00 0.00 O ATOM 387 CB HIS B 5 15.165 2.865 -10.626 1.00 0.00 C ATOM 388 CG HIS B 5 15.577 3.766 -9.491 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.875 4.854 -9.021 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.709 3.665 -8.732 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.582 5.412 -8.024 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.710 4.714 -7.802 1.00 0.00 N ATOM 0 HA HIS B 5 14.273 1.507 -9.260 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.966 2.836 -11.364 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.292 3.293 -11.119 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.974 5.180 -9.370 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.472 2.907 -8.832 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.286 6.296 -7.478 1.00 0.00 H new ATOM 400 N LEU B 6 12.680 0.670 -10.985 1.00 0.00 N ATOM 401 CA LEU B 6 11.656 -0.025 -11.767 1.00 0.00 C ATOM 402 C LEU B 6 10.453 0.915 -11.954 1.00 0.00 C ATOM 403 O LEU B 6 9.646 1.092 -11.042 1.00 0.00 O ATOM 404 CB LEU B 6 11.249 -1.316 -11.025 1.00 0.00 C ATOM 405 CG LEU B 6 12.367 -2.357 -10.806 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.881 -3.419 -9.818 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.799 -3.047 -12.100 1.00 0.00 C ATOM 0 H LEU B 6 12.283 1.143 -10.173 1.00 0.00 H new ATOM 0 HA LEU B 6 12.037 -0.300 -12.750 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.844 -1.039 -10.052 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.442 -1.792 -11.582 1.00 0.00 H new ATOM 0 HG LEU B 6 13.232 -1.821 -10.416 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.668 -4.157 -9.660 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.632 -2.946 -8.868 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.996 -3.913 -10.220 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.587 -3.768 -11.882 1.00 0.00 H new ATOM 0 HD22 LEU B 6 11.946 -3.564 -12.539 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.172 -2.302 -12.802 1.00 0.00 H new ATOM 419 N CYS B 7 10.341 1.523 -13.136 1.00 0.00 N ATOM 420 CA CYS B 7 9.249 2.425 -13.518 1.00 0.00 C ATOM 421 C CYS B 7 8.422 1.843 -14.672 1.00 0.00 C ATOM 422 O CYS B 7 8.943 1.112 -15.516 1.00 0.00 O ATOM 423 CB CYS B 7 9.822 3.798 -13.894 1.00 0.00 C ATOM 424 SG CYS B 7 10.622 4.730 -12.556 1.00 0.00 S ATOM 0 H CYS B 7 11.029 1.398 -13.879 1.00 0.00 H new ATOM 0 HA CYS B 7 8.579 2.540 -12.666 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.548 3.658 -14.695 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.014 4.407 -14.299 1.00 0.00 H new ATOM 429 N GLY B 8 7.132 2.180 -14.724 1.00 0.00 N ATOM 430 CA GLY B 8 6.236 1.847 -15.844 1.00 0.00 C ATOM 431 C GLY B 8 6.183 0.348 -16.167 1.00 0.00 C ATOM 432 O GLY B 8 5.755 -0.459 -15.346 1.00 0.00 O ATOM 0 H GLY B 8 6.669 2.701 -13.979 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.230 2.195 -15.609 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.561 2.390 -16.732 1.00 0.00 H new ATOM 436 N SER B 9 6.651 -0.044 -17.353 1.00 0.00 N ATOM 437 CA SER B 9 6.730 -1.449 -17.778 1.00 0.00 C ATOM 438 C SER B 9 7.626 -2.319 -16.888 1.00 0.00 C ATOM 439 O SER B 9 7.284 -3.469 -16.610 1.00 0.00 O ATOM 440 CB SER B 9 7.216 -1.524 -19.223 1.00 0.00 C ATOM 441 OG SER B 9 8.453 -0.843 -19.384 1.00 0.00 O ATOM 0 H SER B 9 6.991 0.611 -18.057 1.00 0.00 H new ATOM 0 HA SER B 9 5.721 -1.852 -17.686 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.331 -2.567 -19.517 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.468 -1.087 -19.884 1.00 0.00 H new ATOM 0 HG SER B 9 8.743 -0.908 -20.318 1.00 0.00 H new ATOM 447 N HIS B 10 8.732 -1.775 -16.369 1.00 0.00 N ATOM 448 CA HIS B 10 9.634 -2.498 -15.463 1.00 0.00 C ATOM 449 C HIS B 10 8.992 -2.727 -14.092 1.00 0.00 C ATOM 450 O HIS B 10 9.164 -3.793 -13.496 1.00 0.00 O ATOM 451 CB HIS B 10 10.946 -1.718 -15.301 1.00 0.00 C ATOM 452 CG HIS B 10 11.851 -1.754 -16.505 1.00 0.00 C ATOM 453 ND1 HIS B 10 13.015 -2.481 -16.614 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.710 -1.041 -17.666 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.562 -2.222 -17.809 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.801 -1.346 -18.493 1.00 0.00 N ATOM 0 H HIS B 10 9.028 -0.819 -16.565 1.00 0.00 H new ATOM 0 HA HIS B 10 9.839 -3.474 -15.903 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.709 -0.679 -15.072 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.488 -2.118 -14.444 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.902 -0.364 -17.903 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.483 -2.654 -18.172 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.982 -0.978 -19.427 1.00 0.00 H new ATOM 464 N LEU B 11 8.212 -1.748 -13.614 1.00 0.00 N ATOM 465 CA LEU B 11 7.472 -1.816 -12.353 1.00 0.00 C ATOM 466 C LEU B 11 6.464 -2.970 -12.368 1.00 0.00 C ATOM 467 O LEU B 11 6.456 -3.786 -11.449 1.00 0.00 O ATOM 468 CB LEU B 11 6.805 -0.446 -12.126 1.00 0.00 C ATOM 469 CG LEU B 11 5.977 -0.290 -10.837 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.047 1.175 -10.389 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.503 -0.634 -11.065 1.00 0.00 C ATOM 0 H LEU B 11 8.077 -0.866 -14.108 1.00 0.00 H new ATOM 0 HA LEU B 11 8.144 -2.026 -11.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.584 0.317 -12.126 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.155 -0.238 -12.976 1.00 0.00 H new ATOM 0 HG LEU B 11 6.386 -0.969 -10.089 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.465 1.305 -9.476 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.085 1.448 -10.200 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.640 1.815 -11.172 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.952 -0.512 -10.132 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.087 0.031 -11.822 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.419 -1.667 -11.403 1.00 0.00 H new ATOM 483 N VAL B 12 5.651 -3.072 -13.429 1.00 0.00 N ATOM 484 CA VAL B 12 4.599 -4.098 -13.510 1.00 0.00 C ATOM 485 C VAL B 12 5.155 -5.484 -13.825 1.00 0.00 C ATOM 486 O VAL B 12 4.663 -6.468 -13.279 1.00 0.00 O ATOM 487 CB VAL B 12 3.478 -3.731 -14.493 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.730 -2.480 -14.014 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.937 -3.514 -15.939 1.00 0.00 C ATOM 0 H VAL B 12 5.701 -2.458 -14.242 1.00 0.00 H new ATOM 0 HA VAL B 12 4.159 -4.133 -12.513 1.00 0.00 H new ATOM 0 HB VAL B 12 2.821 -4.601 -14.504 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.939 -2.235 -14.723 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.292 -2.671 -13.034 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.426 -1.644 -13.944 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.078 -3.259 -16.559 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.662 -2.701 -15.972 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.398 -4.427 -16.315 1.00 0.00 H new ATOM 499 N GLU B 13 6.203 -5.585 -14.645 1.00 0.00 N ATOM 500 CA GLU B 13 6.848 -6.862 -14.982 1.00 0.00 C ATOM 501 C GLU B 13 7.514 -7.490 -13.746 1.00 0.00 C ATOM 502 O GLU B 13 7.331 -8.676 -13.474 1.00 0.00 O ATOM 503 CB GLU B 13 7.869 -6.637 -16.112 1.00 0.00 C ATOM 504 CG GLU B 13 8.491 -7.926 -16.670 1.00 0.00 C ATOM 505 CD GLU B 13 7.495 -8.710 -17.548 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.756 -9.574 -17.025 1.00 0.00 O ATOM 507 OE2 GLU B 13 7.462 -8.482 -18.782 1.00 0.00 O ATOM 0 H GLU B 13 6.633 -4.779 -15.099 1.00 0.00 H new ATOM 0 HA GLU B 13 6.088 -7.563 -15.327 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.380 -6.102 -16.926 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.667 -5.994 -15.742 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.376 -7.678 -17.257 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.822 -8.556 -15.845 1.00 0.00 H new ATOM 514 N ALA B 14 8.232 -6.692 -12.950 1.00 0.00 N ATOM 515 CA ALA B 14 8.863 -7.148 -11.713 1.00 0.00 C ATOM 516 C ALA B 14 7.835 -7.515 -10.636 1.00 0.00 C ATOM 517 O ALA B 14 7.957 -8.548 -9.978 1.00 0.00 O ATOM 518 CB ALA B 14 9.770 -6.038 -11.205 1.00 0.00 C ATOM 0 H ALA B 14 8.391 -5.705 -13.150 1.00 0.00 H new ATOM 0 HA ALA B 14 9.433 -8.052 -11.927 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.252 -6.357 -10.281 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.531 -5.818 -11.954 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.178 -5.143 -11.015 1.00 0.00 H new ATOM 524 N LEU B 15 6.788 -6.697 -10.481 1.00 0.00 N ATOM 525 CA LEU B 15 5.696 -6.952 -9.553 1.00 0.00 C ATOM 526 C LEU B 15 4.940 -8.236 -9.929 1.00 0.00 C ATOM 527 O LEU B 15 4.697 -9.069 -9.067 1.00 0.00 O ATOM 528 CB LEU B 15 4.824 -5.683 -9.531 1.00 0.00 C ATOM 529 CG LEU B 15 3.551 -5.771 -8.688 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.819 -6.166 -7.233 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.836 -4.420 -8.691 1.00 0.00 C ATOM 0 H LEU B 15 6.680 -5.830 -11.007 1.00 0.00 H new ATOM 0 HA LEU B 15 6.055 -7.143 -8.542 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.428 -4.855 -9.159 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.544 -5.438 -10.556 1.00 0.00 H new ATOM 0 HG LEU B 15 2.936 -6.549 -9.140 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.876 -6.211 -6.689 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.301 -7.143 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.471 -5.426 -6.769 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.930 -4.487 -8.089 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.494 -3.659 -8.272 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.574 -4.150 -9.714 1.00 0.00 H new ATOM 543 N TYR B 16 4.667 -8.468 -11.214 1.00 0.00 N ATOM 544 CA TYR B 16 4.033 -9.697 -11.702 1.00 0.00 C ATOM 545 C TYR B 16 4.941 -10.931 -11.566 1.00 0.00 C ATOM 546 O TYR B 16 4.454 -12.011 -11.241 1.00 0.00 O ATOM 547 CB TYR B 16 3.596 -9.481 -13.155 1.00 0.00 C ATOM 548 CG TYR B 16 2.662 -10.559 -13.664 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.289 -10.485 -13.358 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.156 -11.636 -14.426 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.410 -11.486 -13.811 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.277 -12.636 -14.884 1.00 0.00 C ATOM 553 CZ TYR B 16 0.900 -12.559 -14.582 1.00 0.00 C ATOM 554 OH TYR B 16 0.038 -13.518 -15.018 1.00 0.00 O ATOM 0 H TYR B 16 4.882 -7.801 -11.955 1.00 0.00 H new ATOM 0 HA TYR B 16 3.162 -9.906 -11.080 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.103 -8.513 -13.239 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.480 -9.445 -13.792 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.910 -9.659 -12.775 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.209 -11.695 -14.659 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.641 -11.432 -13.568 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.656 -13.462 -15.467 1.00 0.00 H new ATOM 0 HH TYR B 16 0.530 -14.188 -15.537 1.00 0.00 H new ATOM 564 N LEU B 17 6.261 -10.781 -11.730 1.00 0.00 N ATOM 565 CA LEU B 17 7.243 -11.845 -11.494 1.00 0.00 C ATOM 566 C LEU B 17 7.338 -12.233 -10.007 1.00 0.00 C ATOM 567 O LEU B 17 7.490 -13.413 -9.691 1.00 0.00 O ATOM 568 CB LEU B 17 8.599 -11.385 -12.066 1.00 0.00 C ATOM 569 CG LEU B 17 9.742 -12.409 -11.952 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.456 -13.697 -12.726 1.00 0.00 C ATOM 571 CD2 LEU B 17 11.033 -11.802 -12.499 1.00 0.00 C ATOM 0 H LEU B 17 6.683 -9.904 -12.035 1.00 0.00 H new ATOM 0 HA LEU B 17 6.923 -12.753 -12.005 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.464 -11.131 -13.117 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.900 -10.471 -11.554 1.00 0.00 H new ATOM 0 HG LEU B 17 9.838 -12.658 -10.895 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.294 -14.384 -12.612 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.550 -14.162 -12.337 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.319 -13.464 -13.782 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.840 -12.530 -12.417 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.893 -11.532 -13.546 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.288 -10.911 -11.925 1.00 0.00 H new ATOM 583 N VAL B 18 7.197 -11.264 -9.094 1.00 0.00 N ATOM 584 CA VAL B 18 7.173 -11.509 -7.639 1.00 0.00 C ATOM 585 C VAL B 18 5.819 -12.073 -7.192 1.00 0.00 C ATOM 586 O VAL B 18 5.758 -13.008 -6.390 1.00 0.00 O ATOM 587 CB VAL B 18 7.557 -10.231 -6.864 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.265 -10.365 -5.361 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.057 -9.962 -7.011 1.00 0.00 C ATOM 0 H VAL B 18 7.095 -10.280 -9.342 1.00 0.00 H new ATOM 0 HA VAL B 18 7.921 -12.267 -7.406 1.00 0.00 H new ATOM 0 HB VAL B 18 6.963 -9.418 -7.281 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.549 -9.444 -4.852 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.201 -10.548 -5.212 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.837 -11.198 -4.952 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.320 -9.058 -6.461 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.619 -10.806 -6.612 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.301 -9.830 -8.065 1.00 0.00 H new ATOM 599 N CYS B 19 4.715 -11.573 -7.752 1.00 0.00 N ATOM 600 CA CYS B 19 3.385 -12.136 -7.524 1.00 0.00 C ATOM 601 C CYS B 19 3.219 -13.515 -8.193 1.00 0.00 C ATOM 602 O CYS B 19 2.355 -14.275 -7.778 1.00 0.00 O ATOM 603 CB CYS B 19 2.308 -11.129 -7.951 1.00 0.00 C ATOM 604 SG CYS B 19 2.349 -9.549 -7.052 1.00 0.00 S ATOM 0 H CYS B 19 4.719 -10.766 -8.376 1.00 0.00 H new ATOM 0 HA CYS B 19 3.262 -12.316 -6.456 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.419 -10.928 -9.017 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.328 -11.585 -7.813 1.00 0.00 H new ATOM 609 N GLY B 20 4.048 -13.881 -9.174 1.00 0.00 N ATOM 610 CA GLY B 20 4.124 -15.233 -9.739 1.00 0.00 C ATOM 611 C GLY B 20 2.778 -15.748 -10.264 1.00 0.00 C ATOM 612 O GLY B 20 2.312 -16.814 -9.867 1.00 0.00 O ATOM 0 H GLY B 20 4.702 -13.230 -9.609 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.850 -15.239 -10.552 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.495 -15.918 -8.976 1.00 0.00 H new ATOM 616 N GLU B 21 2.137 -14.943 -11.116 1.00 0.00 N ATOM 617 CA GLU B 21 0.788 -15.153 -11.671 1.00 0.00 C ATOM 618 C GLU B 21 -0.384 -15.061 -10.663 1.00 0.00 C ATOM 619 O GLU B 21 -1.531 -15.311 -11.041 1.00 0.00 O ATOM 620 CB GLU B 21 0.713 -16.412 -12.566 1.00 0.00 C ATOM 621 CG GLU B 21 1.827 -16.501 -13.620 1.00 0.00 C ATOM 622 CD GLU B 21 1.583 -17.682 -14.577 1.00 0.00 C ATOM 623 OE1 GLU B 21 2.032 -18.817 -14.285 1.00 0.00 O ATOM 624 OE2 GLU B 21 0.944 -17.481 -15.642 1.00 0.00 O ATOM 0 H GLU B 21 2.563 -14.082 -11.458 1.00 0.00 H new ATOM 0 HA GLU B 21 0.632 -14.283 -12.309 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.756 -17.298 -11.932 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.253 -16.428 -13.072 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.872 -15.571 -14.187 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.792 -16.620 -13.127 1.00 0.00 H new ATOM 631 N ARG B 22 -0.154 -14.630 -9.407 1.00 0.00 N ATOM 632 CA ARG B 22 -1.245 -14.283 -8.457 1.00 0.00 C ATOM 633 C ARG B 22 -2.003 -13.010 -8.878 1.00 0.00 C ATOM 634 O ARG B 22 -3.124 -12.791 -8.418 1.00 0.00 O ATOM 635 CB ARG B 22 -0.704 -14.103 -7.021 1.00 0.00 C ATOM 636 CG ARG B 22 -0.284 -15.420 -6.350 1.00 0.00 C ATOM 637 CD ARG B 22 0.369 -15.198 -4.970 1.00 0.00 C ATOM 638 NE ARG B 22 1.762 -14.718 -5.094 1.00 0.00 N ATOM 639 CZ ARG B 22 2.588 -14.368 -4.124 1.00 0.00 C ATOM 640 NH1 ARG B 22 2.254 -14.343 -2.869 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.814 -14.012 -4.358 1.00 0.00 N ATOM 0 H ARG B 22 0.782 -14.511 -9.019 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.943 -15.120 -8.478 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.152 -13.429 -7.047 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.469 -13.623 -6.411 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.158 -16.061 -6.236 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.415 -15.948 -6.999 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.216 -14.474 -4.403 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.355 -16.131 -4.406 1.00 0.00 H new ATOM 0 HE ARG B 22 2.130 -14.649 -6.043 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.309 -14.603 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.937 -14.064 -2.165 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.167 -13.996 -5.315 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.425 -13.748 -3.585 1.00 0.00 H new ATOM 655 N GLY B 23 -1.399 -12.180 -9.737 1.00 0.00 N ATOM 656 CA GLY B 23 -1.874 -10.835 -10.077 1.00 0.00 C ATOM 657 C GLY B 23 -1.523 -9.800 -9.003 1.00 0.00 C ATOM 658 O GLY B 23 -1.085 -10.141 -7.903 1.00 0.00 O ATOM 0 H GLY B 23 -0.542 -12.434 -10.228 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.438 -10.529 -11.028 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.955 -10.859 -10.215 1.00 0.00 H new ATOM 662 N PHE B 24 -1.705 -8.519 -9.330 1.00 0.00 N ATOM 663 CA PHE B 24 -1.405 -7.386 -8.447 1.00 0.00 C ATOM 664 C PHE B 24 -2.501 -6.308 -8.425 1.00 0.00 C ATOM 665 O PHE B 24 -3.401 -6.276 -9.269 1.00 0.00 O ATOM 666 CB PHE B 24 -0.015 -6.824 -8.776 1.00 0.00 C ATOM 667 CG PHE B 24 0.126 -6.209 -10.154 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.272 -4.876 -10.374 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.662 -6.965 -11.214 1.00 0.00 C ATOM 670 CE1 PHE B 24 -0.152 -4.305 -11.653 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.786 -6.390 -12.493 1.00 0.00 C ATOM 672 CZ PHE B 24 0.375 -5.061 -12.714 1.00 0.00 C ATOM 0 H PHE B 24 -2.074 -8.232 -10.237 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.390 -7.763 -7.424 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.239 -6.069 -8.032 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.716 -7.627 -8.678 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.670 -4.291 -9.558 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.977 -7.984 -11.046 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.465 -3.285 -11.820 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.197 -6.969 -13.307 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.465 -4.624 -13.697 1.00 0.00 H new