USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0.0191 USER MOD Set 1.2: A 15 GLN : amide:sc= -1.78 K(o=-1.8,f=-13!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 86:sc= 0.0826 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00404 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.332 K(o=-0.33,f=-2.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.048 X(o=-0.048,f=-0.39) USER MOD Single : B 5 HIS : no HE2:sc= -6.69! C(o=-6.7!,f=-7.8!) USER MOD Single : B 9 SER OG : rot -76:sc= 0.124 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.412 6.171 -0.771 1.00 0.00 N ATOM 11 CA ILE A 2 -1.960 5.847 -0.797 1.00 0.00 C ATOM 12 C ILE A 2 -1.403 6.247 -2.163 1.00 0.00 C ATOM 13 O ILE A 2 -0.263 6.643 -2.297 1.00 0.00 O ATOM 14 CB ILE A 2 -1.767 4.341 -0.562 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.337 4.069 -0.081 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.018 3.573 -1.861 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.072 2.563 -0.096 1.00 0.00 C ATOM 0 HA ILE A 2 -1.433 6.390 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.476 4.009 0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.378 4.581 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.199 4.463 0.926 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.879 2.506 -1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.038 3.755 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.316 3.910 -2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.945 2.369 0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.779 2.063 0.566 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.192 2.182 -1.110 1.00 0.00 H new ATOM 29 N VAL A 3 -2.215 6.141 -3.177 1.00 0.00 N ATOM 30 CA VAL A 3 -1.764 6.506 -4.545 1.00 0.00 C ATOM 31 C VAL A 3 -1.169 7.914 -4.539 1.00 0.00 C ATOM 32 O VAL A 3 -0.170 8.176 -5.176 1.00 0.00 O ATOM 33 CB VAL A 3 -2.960 6.462 -5.494 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.461 6.432 -6.935 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.788 5.205 -5.216 1.00 0.00 C ATOM 0 H VAL A 3 -3.179 5.814 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.003 5.800 -4.876 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.579 7.346 -5.340 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.313 6.401 -7.614 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.871 7.326 -7.134 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.842 5.548 -7.087 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.641 5.174 -5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.170 4.321 -5.371 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.143 5.224 -4.186 1.00 0.00 H new ATOM 45 N GLU A 4 -1.773 8.826 -3.829 1.00 0.00 N ATOM 46 CA GLU A 4 -1.233 10.213 -3.794 1.00 0.00 C ATOM 47 C GLU A 4 -0.234 10.346 -2.643 1.00 0.00 C ATOM 48 O GLU A 4 0.768 11.023 -2.755 1.00 0.00 O ATOM 49 CB GLU A 4 -2.377 11.207 -3.591 1.00 0.00 C ATOM 50 CG GLU A 4 -1.808 12.625 -3.529 1.00 0.00 C ATOM 51 CD GLU A 4 -2.856 13.573 -2.944 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.710 14.015 -3.695 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.784 13.845 -1.757 1.00 0.00 O ATOM 0 H GLU A 4 -2.614 8.671 -3.273 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.731 10.426 -4.738 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.094 11.126 -4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.915 10.978 -2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.907 12.640 -2.916 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.520 12.956 -4.527 1.00 0.00 H new ATOM 60 N GLN A 5 -0.499 9.706 -1.537 1.00 0.00 N ATOM 61 CA GLN A 5 0.436 9.798 -0.379 1.00 0.00 C ATOM 62 C GLN A 5 1.733 9.056 -0.706 1.00 0.00 C ATOM 63 O GLN A 5 2.818 9.567 -0.506 1.00 0.00 O ATOM 64 CB GLN A 5 -0.214 9.170 0.857 1.00 0.00 C ATOM 65 CG GLN A 5 -1.137 10.191 1.527 1.00 0.00 C ATOM 66 CD GLN A 5 -1.816 9.550 2.739 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.939 9.096 2.652 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.177 9.493 3.877 1.00 0.00 N ATOM 0 H GLN A 5 -1.322 9.123 -1.385 1.00 0.00 H new ATOM 0 HA GLN A 5 0.659 10.846 -0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.781 8.284 0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.554 8.844 1.558 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.565 11.065 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.888 10.538 0.818 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.234 9.874 3.952 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.621 9.068 4.691 1.00 0.00 H new ATOM 77 N CYS A 6 1.635 7.854 -1.203 1.00 0.00 N ATOM 78 CA CYS A 6 2.867 7.085 -1.534 1.00 0.00 C ATOM 79 C CYS A 6 3.514 7.670 -2.789 1.00 0.00 C ATOM 80 O CYS A 6 4.709 7.576 -2.983 1.00 0.00 O ATOM 81 CB CYS A 6 2.509 5.620 -1.783 1.00 0.00 C ATOM 82 SG CYS A 6 3.072 4.621 -0.386 1.00 0.00 S ATOM 0 H CYS A 6 0.757 7.372 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 6 3.566 7.150 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.432 5.514 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.975 5.272 -2.705 1.00 0.00 H new ATOM 87 N CYS A 7 2.738 8.275 -3.645 1.00 0.00 N ATOM 88 CA CYS A 7 3.320 8.864 -4.881 1.00 0.00 C ATOM 89 C CYS A 7 3.896 10.242 -4.557 1.00 0.00 C ATOM 90 O CYS A 7 4.943 10.619 -5.045 1.00 0.00 O ATOM 91 CB CYS A 7 2.232 9.000 -5.947 1.00 0.00 C ATOM 92 SG CYS A 7 2.991 9.467 -7.523 1.00 0.00 S ATOM 0 H CYS A 7 1.729 8.386 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 7 4.111 8.216 -5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.693 8.059 -6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.503 9.752 -5.645 1.00 0.00 H new ATOM 97 N THR A 8 3.224 10.993 -3.728 1.00 0.00 N ATOM 98 CA THR A 8 3.738 12.342 -3.364 1.00 0.00 C ATOM 99 C THR A 8 4.741 12.206 -2.215 1.00 0.00 C ATOM 100 O THR A 8 5.389 13.158 -1.827 1.00 0.00 O ATOM 101 CB THR A 8 2.572 13.232 -2.927 1.00 0.00 C ATOM 102 OG1 THR A 8 1.731 13.490 -4.042 1.00 0.00 O ATOM 103 CG2 THR A 8 3.113 14.553 -2.377 1.00 0.00 C ATOM 0 H THR A 8 2.342 10.730 -3.288 1.00 0.00 H new ATOM 0 HA THR A 8 4.230 12.792 -4.226 1.00 0.00 H new ATOM 0 HB THR A 8 2.000 12.725 -2.150 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.078 12.765 -4.134 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.281 15.186 -2.066 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.757 14.354 -1.521 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.686 15.062 -3.152 1.00 0.00 H new ATOM 111 N SER A 9 4.875 11.026 -1.669 1.00 0.00 N ATOM 112 CA SER A 9 5.836 10.825 -0.548 1.00 0.00 C ATOM 113 C SER A 9 6.520 9.465 -0.710 1.00 0.00 C ATOM 114 O SER A 9 6.204 8.705 -1.603 1.00 0.00 O ATOM 115 CB SER A 9 5.084 10.863 0.783 1.00 0.00 C ATOM 116 OG SER A 9 4.274 12.030 0.830 1.00 0.00 O ATOM 0 H SER A 9 4.359 10.193 -1.952 1.00 0.00 H new ATOM 0 HA SER A 9 6.585 11.616 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.465 9.972 0.890 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.790 10.862 1.613 1.00 0.00 H new ATOM 0 HG SER A 9 3.789 12.057 1.681 1.00 0.00 H new ATOM 122 N ILE A 10 7.455 9.151 0.144 1.00 0.00 N ATOM 123 CA ILE A 10 8.153 7.841 0.031 1.00 0.00 C ATOM 124 C ILE A 10 7.558 6.855 1.038 1.00 0.00 C ATOM 125 O ILE A 10 7.087 7.238 2.091 1.00 0.00 O ATOM 126 CB ILE A 10 9.641 8.037 0.320 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.251 8.912 -0.799 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.324 6.667 0.387 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.648 8.416 -1.201 1.00 0.00 C ATOM 0 H ILE A 10 7.765 9.744 0.914 1.00 0.00 H new ATOM 0 HA ILE A 10 8.027 7.444 -0.976 1.00 0.00 H new ATOM 0 HB ILE A 10 9.788 8.539 1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.595 8.901 -1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.314 9.946 -0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.386 6.800 0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.872 6.073 1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.201 6.152 -0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.047 9.054 -1.990 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.310 8.452 -0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.580 7.390 -1.563 1.00 0.00 H new ATOM 141 N CYS A 11 7.573 5.585 0.726 1.00 0.00 N ATOM 142 CA CYS A 11 7.003 4.581 1.676 1.00 0.00 C ATOM 143 C CYS A 11 7.794 3.274 1.578 1.00 0.00 C ATOM 144 O CYS A 11 8.213 2.867 0.513 1.00 0.00 O ATOM 145 CB CYS A 11 5.523 4.297 1.357 1.00 0.00 C ATOM 146 SG CYS A 11 5.005 5.155 -0.156 1.00 0.00 S ATOM 0 H CYS A 11 7.952 5.201 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 11 7.073 4.989 2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.372 3.224 1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.900 4.617 2.192 1.00 0.00 H new ATOM 151 N SER A 12 8.004 2.616 2.686 1.00 0.00 N ATOM 152 CA SER A 12 8.771 1.337 2.665 1.00 0.00 C ATOM 153 C SER A 12 7.809 0.146 2.722 1.00 0.00 C ATOM 154 O SER A 12 6.637 0.293 3.016 1.00 0.00 O ATOM 155 CB SER A 12 9.706 1.291 3.872 1.00 0.00 C ATOM 156 OG SER A 12 9.059 1.884 4.990 1.00 0.00 O ATOM 0 H SER A 12 7.677 2.909 3.607 1.00 0.00 H new ATOM 0 HA SER A 12 9.351 1.282 1.744 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.976 0.259 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.632 1.821 3.650 1.00 0.00 H new ATOM 0 HG SER A 12 9.656 1.855 5.767 1.00 0.00 H new ATOM 162 N LEU A 13 8.302 -1.033 2.431 1.00 0.00 N ATOM 163 CA LEU A 13 7.443 -2.249 2.453 1.00 0.00 C ATOM 164 C LEU A 13 6.423 -2.168 3.587 1.00 0.00 C ATOM 165 O LEU A 13 5.269 -2.509 3.421 1.00 0.00 O ATOM 166 CB LEU A 13 8.309 -3.497 2.642 1.00 0.00 C ATOM 167 CG LEU A 13 7.411 -4.720 2.858 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.275 -4.719 1.832 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.240 -5.995 2.692 1.00 0.00 C ATOM 0 H LEU A 13 9.275 -1.202 2.177 1.00 0.00 H new ATOM 0 HA LEU A 13 6.913 -2.310 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.942 -3.648 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.972 -3.365 3.497 1.00 0.00 H new ATOM 0 HG LEU A 13 6.990 -4.682 3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.640 -5.591 1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.681 -3.812 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.693 -4.753 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.603 -6.866 2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.662 -6.026 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.047 -6.002 3.425 1.00 0.00 H new ATOM 181 N TYR A 14 6.837 -1.720 4.737 1.00 0.00 N ATOM 182 CA TYR A 14 5.890 -1.618 5.881 1.00 0.00 C ATOM 183 C TYR A 14 4.561 -1.036 5.390 1.00 0.00 C ATOM 184 O TYR A 14 3.535 -1.687 5.429 1.00 0.00 O ATOM 185 CB TYR A 14 6.484 -0.702 6.952 1.00 0.00 C ATOM 186 CG TYR A 14 6.234 -1.289 8.321 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.927 -1.594 8.724 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.308 -1.526 9.189 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.694 -2.136 9.995 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.074 -2.068 10.460 1.00 0.00 C ATOM 191 CZ TYR A 14 5.768 -2.373 10.863 1.00 0.00 C ATOM 192 OH TYR A 14 5.538 -2.907 12.115 1.00 0.00 O ATOM 0 H TYR A 14 7.791 -1.419 4.935 1.00 0.00 H new ATOM 0 HA TYR A 14 5.719 -2.608 6.304 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.555 -0.581 6.788 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.037 0.290 6.884 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.099 -1.411 8.055 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.315 -1.291 8.879 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.687 -2.371 10.306 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.902 -2.251 11.129 1.00 0.00 H new ATOM 0 HH TYR A 14 6.390 -3.009 12.589 1.00 0.00 H new ATOM 202 N GLN A 15 4.573 0.182 4.917 1.00 0.00 N ATOM 203 CA GLN A 15 3.313 0.803 4.422 1.00 0.00 C ATOM 204 C GLN A 15 2.672 -0.124 3.394 1.00 0.00 C ATOM 205 O GLN A 15 1.472 -0.316 3.376 1.00 0.00 O ATOM 206 CB GLN A 15 3.630 2.151 3.767 1.00 0.00 C ATOM 207 CG GLN A 15 3.826 3.213 4.852 1.00 0.00 C ATOM 208 CD GLN A 15 5.321 3.456 5.064 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.085 3.480 4.119 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.774 3.639 6.273 1.00 0.00 N ATOM 0 H GLN A 15 5.402 0.773 4.853 1.00 0.00 H new ATOM 0 HA GLN A 15 2.628 0.960 5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.530 2.068 3.157 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.819 2.443 3.100 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.334 4.141 4.561 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.364 2.886 5.784 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.133 3.619 7.066 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.769 3.802 6.425 1.00 0.00 H new ATOM 219 N LEU A 16 3.465 -0.703 2.540 1.00 0.00 N ATOM 220 CA LEU A 16 2.906 -1.626 1.511 1.00 0.00 C ATOM 221 C LEU A 16 2.191 -2.787 2.197 1.00 0.00 C ATOM 222 O LEU A 16 1.040 -3.071 1.932 1.00 0.00 O ATOM 223 CB LEU A 16 4.038 -2.174 0.659 1.00 0.00 C ATOM 224 CG LEU A 16 4.570 -1.056 -0.229 1.00 0.00 C ATOM 225 CD1 LEU A 16 6.010 -0.739 0.146 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.520 -1.507 -1.682 1.00 0.00 C ATOM 0 H LEU A 16 4.477 -0.579 2.508 1.00 0.00 H new ATOM 0 HA LEU A 16 2.200 -1.082 0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.834 -2.563 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.683 -3.004 0.049 1.00 0.00 H new ATOM 0 HG LEU A 16 3.958 -0.165 -0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.385 0.061 -0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.053 -0.422 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.625 -1.629 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.899 -0.711 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.135 -2.398 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.490 -1.735 -1.957 1.00 0.00 H new ATOM 238 N GLU A 17 2.873 -3.466 3.079 1.00 0.00 N ATOM 239 CA GLU A 17 2.250 -4.617 3.790 1.00 0.00 C ATOM 240 C GLU A 17 0.954 -4.170 4.470 1.00 0.00 C ATOM 241 O GLU A 17 0.129 -4.979 4.846 1.00 0.00 O ATOM 242 CB GLU A 17 3.225 -5.146 4.844 1.00 0.00 C ATOM 243 CG GLU A 17 3.054 -6.660 4.988 1.00 0.00 C ATOM 244 CD GLU A 17 3.923 -7.163 6.143 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.991 -6.476 7.149 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.504 -8.226 6.002 1.00 0.00 O ATOM 0 H GLU A 17 3.840 -3.271 3.338 1.00 0.00 H new ATOM 0 HA GLU A 17 2.022 -5.405 3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.250 -4.911 4.556 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.043 -4.657 5.801 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.008 -6.903 5.173 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.338 -7.159 4.061 1.00 0.00 H new ATOM 253 N ASN A 18 0.766 -2.890 4.634 1.00 0.00 N ATOM 254 CA ASN A 18 -0.477 -2.398 5.290 1.00 0.00 C ATOM 255 C ASN A 18 -1.600 -2.301 4.253 1.00 0.00 C ATOM 256 O ASN A 18 -2.735 -2.018 4.581 1.00 0.00 O ATOM 257 CB ASN A 18 -0.220 -1.017 5.897 1.00 0.00 C ATOM 258 CG ASN A 18 -0.622 -1.022 7.374 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.343 -1.894 7.817 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.183 -0.077 8.160 1.00 0.00 N ATOM 0 H ASN A 18 1.420 -2.163 4.342 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.771 -3.092 6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.833 -0.755 5.797 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.789 -0.260 5.357 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.445 -0.071 9.146 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.422 0.655 7.789 1.00 0.00 H new ATOM 267 N TYR A 19 -1.295 -2.534 3.005 1.00 0.00 N ATOM 268 CA TYR A 19 -2.351 -2.454 1.956 1.00 0.00 C ATOM 269 C TYR A 19 -2.398 -3.772 1.179 1.00 0.00 C ATOM 270 O TYR A 19 -2.435 -3.787 -0.036 1.00 0.00 O ATOM 271 CB TYR A 19 -2.036 -1.303 0.997 1.00 0.00 C ATOM 272 CG TYR A 19 -1.829 -0.035 1.789 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.918 0.584 2.417 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.548 0.519 1.901 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.724 1.758 3.158 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.353 1.692 2.642 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.441 2.311 3.271 1.00 0.00 C ATOM 278 OH TYR A 19 -1.248 3.465 4.002 1.00 0.00 O ATOM 0 H TYR A 19 -0.363 -2.776 2.667 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.318 -2.276 2.427 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.142 -1.533 0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.853 -1.172 0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.906 0.157 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.291 0.042 1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.563 2.236 3.642 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.635 2.119 2.728 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.300 3.712 3.979 1.00 0.00 H new ATOM 288 N CYS A 20 -2.399 -4.878 1.870 1.00 0.00 N ATOM 289 CA CYS A 20 -2.448 -6.193 1.171 1.00 0.00 C ATOM 290 C CYS A 20 -2.910 -7.272 2.151 1.00 0.00 C ATOM 291 O CYS A 20 -2.826 -7.108 3.353 1.00 0.00 O ATOM 292 CB CYS A 20 -1.056 -6.546 0.641 1.00 0.00 C ATOM 293 SG CYS A 20 -1.113 -8.163 -0.175 1.00 0.00 S ATOM 0 H CYS A 20 -2.368 -4.928 2.888 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.147 -6.134 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.718 -5.784 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.337 -6.565 1.460 1.00 0.00 H new ATOM 298 N ASN A 21 -3.400 -8.373 1.651 1.00 0.00 N ATOM 299 CA ASN A 21 -3.869 -9.459 2.559 1.00 0.00 C ATOM 300 C ASN A 21 -2.738 -9.852 3.511 1.00 0.00 C ATOM 301 O ASN A 21 -2.924 -9.719 4.709 1.00 0.00 O ATOM 302 CB ASN A 21 -4.285 -10.677 1.730 1.00 0.00 C ATOM 303 CG ASN A 21 -5.802 -10.865 1.820 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.546 -9.904 1.809 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.296 -12.071 1.908 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.703 -10.279 3.025 1.00 0.00 O ATOM 0 H ASN A 21 -3.496 -8.568 0.654 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.723 -9.105 3.136 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.986 -10.541 0.691 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.775 -11.569 2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.305 -12.206 1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.672 -12.878 1.917 1.00 0.00 H new ATOM 383 N HIS B 5 9.718 5.778 -4.263 1.00 0.00 N ATOM 384 CA HIS B 5 8.379 6.405 -4.459 1.00 0.00 C ATOM 385 C HIS B 5 7.439 5.407 -5.148 1.00 0.00 C ATOM 386 O HIS B 5 7.756 4.856 -6.182 1.00 0.00 O ATOM 387 CB HIS B 5 8.522 7.646 -5.346 1.00 0.00 C ATOM 388 CG HIS B 5 9.452 8.633 -4.697 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.127 9.969 -4.600 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.688 8.471 -4.134 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.157 10.573 -3.990 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.136 9.696 -3.686 1.00 0.00 N ATOM 0 HA HIS B 5 7.970 6.687 -3.489 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.906 7.361 -6.326 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.546 8.104 -5.506 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.269 10.412 -4.929 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.225 7.537 -4.054 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.198 11.629 -3.770 1.00 0.00 H new ATOM 400 N LEU B 6 6.284 5.174 -4.584 1.00 0.00 N ATOM 401 CA LEU B 6 5.322 4.217 -5.208 1.00 0.00 C ATOM 402 C LEU B 6 4.233 4.997 -5.951 1.00 0.00 C ATOM 403 O LEU B 6 3.338 5.557 -5.348 1.00 0.00 O ATOM 404 CB LEU B 6 4.694 3.352 -4.115 1.00 0.00 C ATOM 405 CG LEU B 6 5.780 2.898 -3.138 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.137 2.466 -1.819 1.00 0.00 C ATOM 407 CD2 LEU B 6 6.543 1.718 -3.742 1.00 0.00 C ATOM 0 H LEU B 6 5.964 5.605 -3.717 1.00 0.00 H new ATOM 0 HA LEU B 6 5.846 3.577 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.926 3.916 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.204 2.486 -4.559 1.00 0.00 H new ATOM 0 HG LEU B 6 6.468 3.723 -2.951 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.913 2.143 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.591 3.305 -1.388 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.448 1.641 -2.003 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.318 1.392 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.853 0.895 -3.928 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.003 2.025 -4.681 1.00 0.00 H new ATOM 419 N CYS B 7 4.308 5.053 -7.256 1.00 0.00 N ATOM 420 CA CYS B 7 3.285 5.813 -8.029 1.00 0.00 C ATOM 421 C CYS B 7 2.545 4.892 -9.011 1.00 0.00 C ATOM 422 O CYS B 7 3.148 4.257 -9.852 1.00 0.00 O ATOM 423 CB CYS B 7 3.975 6.922 -8.827 1.00 0.00 C ATOM 424 SG CYS B 7 4.562 8.210 -7.701 1.00 0.00 S ATOM 0 H CYS B 7 5.033 4.606 -7.817 1.00 0.00 H new ATOM 0 HA CYS B 7 2.567 6.235 -7.326 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.812 6.510 -9.391 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.281 7.348 -9.551 1.00 0.00 H new ATOM 429 N GLY B 8 1.238 4.852 -8.917 1.00 0.00 N ATOM 430 CA GLY B 8 0.413 4.012 -9.845 1.00 0.00 C ATOM 431 C GLY B 8 1.167 2.751 -10.281 1.00 0.00 C ATOM 432 O GLY B 8 1.485 1.899 -9.478 1.00 0.00 O ATOM 0 H GLY B 8 0.699 5.374 -8.226 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.517 3.729 -9.352 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.142 4.597 -10.724 1.00 0.00 H new ATOM 436 N SER B 9 1.436 2.629 -11.559 1.00 0.00 N ATOM 437 CA SER B 9 2.156 1.425 -12.080 1.00 0.00 C ATOM 438 C SER B 9 3.191 0.953 -11.060 1.00 0.00 C ATOM 439 O SER B 9 3.102 -0.138 -10.530 1.00 0.00 O ATOM 440 CB SER B 9 2.861 1.785 -13.389 1.00 0.00 C ATOM 441 OG SER B 9 2.495 3.105 -13.772 1.00 0.00 O ATOM 0 H SER B 9 1.185 3.318 -12.268 1.00 0.00 H new ATOM 0 HA SER B 9 1.437 0.625 -12.255 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.942 1.717 -13.264 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.585 1.077 -14.171 1.00 0.00 H new ATOM 0 HG SER B 9 1.588 3.098 -14.144 1.00 0.00 H new ATOM 447 N ASP B 10 4.164 1.767 -10.768 1.00 0.00 N ATOM 448 CA ASP B 10 5.187 1.365 -9.769 1.00 0.00 C ATOM 449 C ASP B 10 4.466 0.869 -8.525 1.00 0.00 C ATOM 450 O ASP B 10 4.756 -0.187 -7.996 1.00 0.00 O ATOM 451 CB ASP B 10 6.033 2.581 -9.400 1.00 0.00 C ATOM 452 CG ASP B 10 6.711 3.132 -10.656 1.00 0.00 C ATOM 453 OD1 ASP B 10 6.115 3.977 -11.304 1.00 0.00 O ATOM 454 OD2 ASP B 10 7.812 2.699 -10.950 1.00 0.00 O ATOM 0 H ASP B 10 4.294 2.692 -11.178 1.00 0.00 H new ATOM 0 HA ASP B 10 5.829 0.584 -10.177 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.407 3.349 -8.946 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.784 2.304 -8.660 1.00 0.00 H new ATOM 459 N LEU B 11 3.520 1.631 -8.063 1.00 0.00 N ATOM 460 CA LEU B 11 2.752 1.230 -6.859 1.00 0.00 C ATOM 461 C LEU B 11 2.392 -0.248 -6.979 1.00 0.00 C ATOM 462 O LEU B 11 2.739 -1.054 -6.139 1.00 0.00 O ATOM 463 CB LEU B 11 1.480 2.074 -6.798 1.00 0.00 C ATOM 464 CG LEU B 11 0.816 2.019 -5.416 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.858 1.975 -4.297 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.020 3.280 -5.248 1.00 0.00 C ATOM 0 H LEU B 11 3.244 2.523 -8.473 1.00 0.00 H new ATOM 0 HA LEU B 11 3.338 1.385 -5.953 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.720 3.109 -7.043 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.776 1.723 -7.552 1.00 0.00 H new ATOM 0 HG LEU B 11 0.207 1.118 -5.352 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.354 1.937 -3.331 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.482 1.089 -4.416 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.482 2.868 -4.345 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.505 3.268 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.624 4.156 -5.322 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.779 3.320 -6.029 1.00 0.00 H new ATOM 478 N ALA B 12 1.713 -0.616 -8.032 1.00 0.00 N ATOM 479 CA ALA B 12 1.354 -2.046 -8.214 1.00 0.00 C ATOM 480 C ALA B 12 2.643 -2.850 -8.343 1.00 0.00 C ATOM 481 O ALA B 12 2.881 -3.774 -7.601 1.00 0.00 O ATOM 482 CB ALA B 12 0.521 -2.223 -9.486 1.00 0.00 C ATOM 0 H ALA B 12 1.394 0.012 -8.770 1.00 0.00 H new ATOM 0 HA ALA B 12 0.770 -2.390 -7.361 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.264 -3.275 -9.609 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.392 -1.633 -9.408 1.00 0.00 H new ATOM 0 HB3 ALA B 12 1.097 -1.887 -10.348 1.00 0.00 H new ATOM 488 N GLU B 13 3.485 -2.496 -9.277 1.00 0.00 N ATOM 489 CA GLU B 13 4.762 -3.241 -9.441 1.00 0.00 C ATOM 490 C GLU B 13 5.403 -3.444 -8.070 1.00 0.00 C ATOM 491 O GLU B 13 6.023 -4.455 -7.808 1.00 0.00 O ATOM 492 CB GLU B 13 5.710 -2.444 -10.337 1.00 0.00 C ATOM 493 CG GLU B 13 6.452 -3.401 -11.270 1.00 0.00 C ATOM 494 CD GLU B 13 7.959 -3.187 -11.127 1.00 0.00 C ATOM 495 OE1 GLU B 13 8.423 -2.120 -11.495 1.00 0.00 O ATOM 496 OE2 GLU B 13 8.624 -4.093 -10.653 1.00 0.00 O ATOM 0 H GLU B 13 3.343 -1.726 -9.930 1.00 0.00 H new ATOM 0 HA GLU B 13 4.564 -4.209 -9.901 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.149 -1.713 -10.919 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.422 -1.888 -9.728 1.00 0.00 H new ATOM 0 HG2 GLU B 13 6.196 -4.433 -11.029 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.146 -3.230 -12.302 1.00 0.00 H new ATOM 503 N ALA B 14 5.253 -2.495 -7.186 1.00 0.00 N ATOM 504 CA ALA B 14 5.851 -2.651 -5.832 1.00 0.00 C ATOM 505 C ALA B 14 5.044 -3.691 -5.060 1.00 0.00 C ATOM 506 O ALA B 14 5.584 -4.650 -4.543 1.00 0.00 O ATOM 507 CB ALA B 14 5.807 -1.313 -5.091 1.00 0.00 C ATOM 0 H ALA B 14 4.745 -1.624 -7.342 1.00 0.00 H new ATOM 0 HA ALA B 14 6.889 -2.973 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.246 -1.431 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.372 -0.568 -5.651 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.772 -0.985 -4.993 1.00 0.00 H new ATOM 513 N LEU B 15 3.751 -3.525 -4.992 1.00 0.00 N ATOM 514 CA LEU B 15 2.927 -4.526 -4.264 1.00 0.00 C ATOM 515 C LEU B 15 2.987 -5.848 -5.033 1.00 0.00 C ATOM 516 O LEU B 15 2.877 -6.921 -4.473 1.00 0.00 O ATOM 517 CB LEU B 15 1.476 -4.043 -4.196 1.00 0.00 C ATOM 518 CG LEU B 15 1.375 -2.857 -3.239 1.00 0.00 C ATOM 519 CD1 LEU B 15 0.070 -2.102 -3.500 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.385 -3.367 -1.797 1.00 0.00 C ATOM 0 H LEU B 15 3.236 -2.748 -5.405 1.00 0.00 H new ATOM 0 HA LEU B 15 3.306 -4.660 -3.251 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.132 -3.753 -5.189 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.828 -4.852 -3.858 1.00 0.00 H new ATOM 0 HG LEU B 15 2.221 -2.188 -3.397 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.003 -1.255 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.058 -1.741 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.776 -2.771 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.313 -2.522 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.537 -4.034 -1.641 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.312 -3.909 -1.609 1.00 0.00 H new ATOM 532 N TYR B 16 3.170 -5.761 -6.322 1.00 0.00 N ATOM 533 CA TYR B 16 3.253 -6.978 -7.177 1.00 0.00 C ATOM 534 C TYR B 16 4.483 -7.787 -6.788 1.00 0.00 C ATOM 535 O TYR B 16 4.581 -8.967 -7.056 1.00 0.00 O ATOM 536 CB TYR B 16 3.406 -6.544 -8.636 1.00 0.00 C ATOM 537 CG TYR B 16 2.432 -7.294 -9.502 1.00 0.00 C ATOM 538 CD1 TYR B 16 2.382 -8.691 -9.455 1.00 0.00 C ATOM 539 CD2 TYR B 16 1.579 -6.587 -10.356 1.00 0.00 C ATOM 540 CE1 TYR B 16 1.473 -9.384 -10.265 1.00 0.00 C ATOM 541 CE2 TYR B 16 0.669 -7.277 -11.165 1.00 0.00 C ATOM 542 CZ TYR B 16 0.615 -8.677 -11.120 1.00 0.00 C ATOM 543 OH TYR B 16 -0.281 -9.359 -11.918 1.00 0.00 O ATOM 0 H TYR B 16 3.267 -4.880 -6.828 1.00 0.00 H new ATOM 0 HA TYR B 16 2.353 -7.579 -7.046 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.233 -5.472 -8.725 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.425 -6.731 -8.975 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.043 -9.234 -8.796 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.623 -5.508 -10.391 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.433 -10.463 -10.231 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.009 -6.731 -11.823 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.800 -8.719 -12.448 1.00 0.00 H new ATOM 553 N LEU B 17 5.438 -7.144 -6.187 1.00 0.00 N ATOM 554 CA LEU B 17 6.682 -7.836 -5.807 1.00 0.00 C ATOM 555 C LEU B 17 6.686 -8.120 -4.300 1.00 0.00 C ATOM 556 O LEU B 17 7.584 -8.750 -3.778 1.00 0.00 O ATOM 557 CB LEU B 17 7.835 -6.922 -6.182 1.00 0.00 C ATOM 558 CG LEU B 17 9.163 -7.569 -5.832 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.117 -9.082 -6.094 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.240 -6.950 -6.708 1.00 0.00 C ATOM 0 H LEU B 17 5.404 -6.154 -5.942 1.00 0.00 H new ATOM 0 HA LEU B 17 6.771 -8.792 -6.322 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.801 -6.703 -7.249 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.738 -5.971 -5.658 1.00 0.00 H new ATOM 0 HG LEU B 17 9.375 -7.405 -4.775 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.079 -9.525 -5.836 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.334 -9.533 -5.484 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.905 -9.262 -7.148 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.204 -7.401 -6.473 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.002 -7.128 -7.757 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.287 -5.877 -6.523 1.00 0.00 H new ATOM 572 N VAL B 18 5.688 -7.665 -3.594 1.00 0.00 N ATOM 573 CA VAL B 18 5.637 -7.919 -2.128 1.00 0.00 C ATOM 574 C VAL B 18 4.604 -9.004 -1.842 1.00 0.00 C ATOM 575 O VAL B 18 4.851 -9.936 -1.102 1.00 0.00 O ATOM 576 CB VAL B 18 5.252 -6.627 -1.400 1.00 0.00 C ATOM 577 CG1 VAL B 18 5.951 -5.457 -2.072 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.737 -6.407 -1.466 1.00 0.00 C ATOM 0 H VAL B 18 4.906 -7.128 -3.969 1.00 0.00 H new ATOM 0 HA VAL B 18 6.614 -8.250 -1.776 1.00 0.00 H new ATOM 0 HB VAL B 18 5.554 -6.703 -0.355 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.684 -4.532 -1.562 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.030 -5.601 -2.022 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.641 -5.398 -3.115 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.480 -5.485 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.425 -6.333 -2.508 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.227 -7.246 -0.993 1.00 0.00 H new ATOM 588 N CYS B 19 3.446 -8.887 -2.426 1.00 0.00 N ATOM 589 CA CYS B 19 2.394 -9.908 -2.195 1.00 0.00 C ATOM 590 C CYS B 19 2.344 -10.855 -3.394 1.00 0.00 C ATOM 591 O CYS B 19 2.131 -12.043 -3.253 1.00 0.00 O ATOM 592 CB CYS B 19 1.041 -9.214 -2.027 1.00 0.00 C ATOM 593 SG CYS B 19 0.821 -8.736 -0.293 1.00 0.00 S ATOM 0 H CYS B 19 3.184 -8.127 -3.054 1.00 0.00 H new ATOM 0 HA CYS B 19 2.620 -10.476 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.989 -8.334 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.237 -9.881 -2.337 1.00 0.00 H new ATOM 598 N GLY B 20 2.539 -10.335 -4.574 1.00 0.00 N ATOM 599 CA GLY B 20 2.506 -11.200 -5.788 1.00 0.00 C ATOM 600 C GLY B 20 1.153 -11.903 -5.874 1.00 0.00 C ATOM 601 O GLY B 20 0.236 -11.431 -6.515 1.00 0.00 O ATOM 0 H GLY B 20 2.720 -9.347 -4.751 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.673 -10.598 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.309 -11.936 -5.745 1.00 0.00 H new ATOM 605 N GLU B 21 1.017 -13.028 -5.227 1.00 0.00 N ATOM 606 CA GLU B 21 -0.282 -13.754 -5.268 1.00 0.00 C ATOM 607 C GLU B 21 -0.997 -13.590 -3.925 1.00 0.00 C ATOM 608 O GLU B 21 -2.132 -13.993 -3.762 1.00 0.00 O ATOM 609 CB GLU B 21 -0.042 -15.242 -5.550 1.00 0.00 C ATOM 610 CG GLU B 21 1.143 -15.752 -4.722 1.00 0.00 C ATOM 611 CD GLU B 21 0.846 -15.578 -3.231 1.00 0.00 C ATOM 612 OE1 GLU B 21 -0.286 -15.811 -2.842 1.00 0.00 O ATOM 613 OE2 GLU B 21 1.757 -15.216 -2.505 1.00 0.00 O ATOM 0 H GLU B 21 1.748 -13.474 -4.673 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.902 -13.340 -6.063 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.937 -15.815 -5.308 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.155 -15.392 -6.612 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.329 -16.803 -4.945 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.047 -15.205 -4.988 1.00 0.00 H new ATOM 620 N ARG B 22 -0.343 -12.998 -2.962 1.00 0.00 N ATOM 621 CA ARG B 22 -0.991 -12.807 -1.634 1.00 0.00 C ATOM 622 C ARG B 22 -2.264 -11.979 -1.813 1.00 0.00 C ATOM 623 O ARG B 22 -3.141 -11.978 -0.972 1.00 0.00 O ATOM 624 CB ARG B 22 -0.030 -12.080 -0.692 1.00 0.00 C ATOM 625 CG ARG B 22 0.844 -13.104 0.034 1.00 0.00 C ATOM 626 CD ARG B 22 -0.048 -14.107 0.768 1.00 0.00 C ATOM 627 NE ARG B 22 0.734 -14.764 1.854 1.00 0.00 N ATOM 628 CZ ARG B 22 1.172 -15.983 1.697 1.00 0.00 C ATOM 629 NH1 ARG B 22 0.431 -16.995 2.059 1.00 0.00 N ATOM 630 NH2 ARG B 22 2.354 -16.191 1.183 1.00 0.00 N ATOM 0 H ARG B 22 0.609 -12.640 -3.038 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.243 -13.777 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.595 -11.387 -1.256 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.591 -11.487 0.031 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.483 -13.624 -0.680 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.502 -12.600 0.742 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.917 -13.599 1.187 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.422 -14.856 0.070 1.00 0.00 H new ATOM 0 HE ARG B 22 0.927 -14.260 2.720 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.491 -16.833 2.465 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.774 -17.948 1.936 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.935 -15.401 0.904 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.696 -17.144 1.060 1.00 0.00 H new ATOM 644 N GLY B 23 -2.370 -11.281 -2.907 1.00 0.00 N ATOM 645 CA GLY B 23 -3.587 -10.458 -3.154 1.00 0.00 C ATOM 646 C GLY B 23 -3.461 -9.106 -2.448 1.00 0.00 C ATOM 647 O GLY B 23 -3.916 -8.931 -1.335 1.00 0.00 O ATOM 0 H GLY B 23 -1.665 -11.244 -3.643 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.722 -10.306 -4.225 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.471 -10.984 -2.793 1.00 0.00 H new ATOM 651 N PHE B 24 -2.857 -8.142 -3.092 1.00 0.00 N ATOM 652 CA PHE B 24 -2.719 -6.801 -2.458 1.00 0.00 C ATOM 653 C PHE B 24 -3.770 -5.863 -3.048 1.00 0.00 C ATOM 654 O PHE B 24 -3.861 -5.694 -4.248 1.00 0.00 O ATOM 655 CB PHE B 24 -1.317 -6.242 -2.714 1.00 0.00 C ATOM 656 CG PHE B 24 -1.067 -6.134 -4.200 1.00 0.00 C ATOM 657 CD1 PHE B 24 -0.621 -7.250 -4.919 1.00 0.00 C ATOM 658 CD2 PHE B 24 -1.277 -4.915 -4.857 1.00 0.00 C ATOM 659 CE1 PHE B 24 -0.383 -7.146 -6.296 1.00 0.00 C ATOM 660 CE2 PHE B 24 -1.038 -4.809 -6.233 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.591 -5.926 -6.953 1.00 0.00 C ATOM 0 H PHE B 24 -2.455 -8.226 -4.026 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.867 -6.888 -1.382 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.217 -5.262 -2.248 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.569 -6.890 -2.257 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.461 -8.190 -4.412 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.624 -4.056 -4.302 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.039 -8.006 -6.851 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.198 -3.868 -6.739 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.407 -5.846 -8.014 1.00 0.00 H new ATOM 671 N PHE B 25 -4.583 -5.272 -2.216 1.00 0.00 N ATOM 672 CA PHE B 25 -5.645 -4.372 -2.737 1.00 0.00 C ATOM 673 C PHE B 25 -5.231 -2.904 -2.600 1.00 0.00 C ATOM 674 O PHE B 25 -4.777 -2.467 -1.560 1.00 0.00 O ATOM 675 CB PHE B 25 -6.937 -4.609 -1.953 1.00 0.00 C ATOM 676 CG PHE B 25 -6.700 -4.310 -0.491 1.00 0.00 C ATOM 677 CD1 PHE B 25 -6.219 -5.313 0.362 1.00 0.00 C ATOM 678 CD2 PHE B 25 -6.960 -3.028 0.012 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.998 -5.033 1.718 1.00 0.00 C ATOM 680 CE2 PHE B 25 -6.740 -2.749 1.367 1.00 0.00 C ATOM 681 CZ PHE B 25 -6.259 -3.751 2.221 1.00 0.00 C ATOM 0 H PHE B 25 -4.557 -5.374 -1.201 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.801 -4.592 -3.793 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.733 -3.973 -2.341 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.266 -5.641 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.019 -6.301 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.330 -2.255 -0.645 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.627 -5.805 2.375 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.941 -1.761 1.754 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.090 -3.535 3.266 1.00 0.00 H new