USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=8 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 Single : A 5 GLN : amide:sc= -0.736 K(o=-0.74,f=-4.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 92:sc= -0.0419 USER MOD Single : A 12 SER OG : rot 180:sc= 0.521 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0513 X(o=0.051,f=-0.13) USER MOD Single : A 18 ASN : amide:sc= -1.17 K(o=-1.2,f=-2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -2.88! C(o=-2.9!,f=-6.3!) USER MOD Single : B 9 SER OG : rot -34:sc= 0.846 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 -0.715 -3.214 8.380 1.00 0.00 N ATOM 11 CA ILE A 2 -0.665 -2.379 7.143 1.00 0.00 C ATOM 12 C ILE A 2 0.542 -1.449 7.047 1.00 0.00 C ATOM 13 O ILE A 2 0.958 -1.090 5.964 1.00 0.00 O ATOM 14 CB ILE A 2 -1.958 -1.501 7.016 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.002 -0.293 8.005 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.226 -2.375 7.203 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.990 -0.696 9.485 1.00 0.00 C ATOM 0 HA ILE A 2 -0.585 -3.102 6.331 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.933 -1.080 6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.148 0.355 7.809 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.899 0.293 7.806 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.115 -1.751 7.112 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.248 -3.152 6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.207 -2.837 8.190 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.022 0.199 10.106 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.859 -1.318 9.700 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.080 -1.256 9.702 1.00 0.00 H new ATOM 29 N VAL A 3 1.065 -1.091 8.187 1.00 0.00 N ATOM 30 CA VAL A 3 2.247 -0.180 8.253 1.00 0.00 C ATOM 31 C VAL A 3 3.522 -0.944 8.597 1.00 0.00 C ATOM 32 O VAL A 3 4.613 -0.500 8.308 1.00 0.00 O ATOM 33 CB VAL A 3 1.959 0.926 9.324 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.659 0.300 10.724 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.178 1.856 9.463 1.00 0.00 C ATOM 0 H VAL A 3 0.717 -1.397 9.095 1.00 0.00 H new ATOM 0 HA VAL A 3 2.404 0.277 7.276 1.00 0.00 H new ATOM 0 HB VAL A 3 1.086 1.486 8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.464 1.095 11.444 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.785 -0.348 10.653 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.518 -0.284 11.053 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.968 2.622 10.210 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.046 1.274 9.774 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.384 2.331 8.504 1.00 0.00 H new ATOM 45 N GLU A 4 3.370 -2.087 9.198 1.00 0.00 N ATOM 46 CA GLU A 4 4.587 -2.875 9.568 1.00 0.00 C ATOM 47 C GLU A 4 5.259 -3.545 8.358 1.00 0.00 C ATOM 48 O GLU A 4 6.451 -3.785 8.316 1.00 0.00 O ATOM 49 CB GLU A 4 4.160 -3.906 10.599 1.00 0.00 C ATOM 50 CG GLU A 4 5.392 -4.608 11.168 1.00 0.00 C ATOM 51 CD GLU A 4 5.575 -4.199 12.646 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.794 -4.686 13.451 1.00 0.00 O ATOM 53 OE2 GLU A 4 6.477 -3.419 12.900 1.00 0.00 O ATOM 0 H GLU A 4 2.476 -2.509 9.448 1.00 0.00 H new ATOM 0 HA GLU A 4 5.341 -2.201 9.976 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.602 -3.423 11.401 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.492 -4.636 10.142 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.278 -5.689 11.089 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.277 -4.338 10.592 1.00 0.00 H new ATOM 60 N GLN A 5 4.451 -3.851 7.394 1.00 0.00 N ATOM 61 CA GLN A 5 4.992 -4.488 6.159 1.00 0.00 C ATOM 62 C GLN A 5 5.335 -3.376 5.143 1.00 0.00 C ATOM 63 O GLN A 5 6.278 -3.500 4.387 1.00 0.00 O ATOM 64 CB GLN A 5 3.938 -5.435 5.556 1.00 0.00 C ATOM 65 CG GLN A 5 4.404 -5.975 4.157 1.00 0.00 C ATOM 66 CD GLN A 5 5.681 -6.839 4.194 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.677 -6.501 4.802 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.702 -7.969 3.537 1.00 0.00 N ATOM 0 H GLN A 5 3.444 -3.692 7.400 1.00 0.00 H new ATOM 0 HA GLN A 5 5.886 -5.064 6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.765 -6.271 6.234 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.989 -4.909 5.450 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.596 -6.563 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.574 -5.127 3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.878 -8.273 3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.543 -8.546 3.542 1.00 0.00 H new ATOM 77 N CYS A 6 4.556 -2.326 5.174 1.00 0.00 N ATOM 78 CA CYS A 6 4.744 -1.157 4.248 1.00 0.00 C ATOM 79 C CYS A 6 5.690 -0.020 4.616 1.00 0.00 C ATOM 80 O CYS A 6 6.159 0.620 3.696 1.00 0.00 O ATOM 81 CB CYS A 6 3.392 -0.507 3.972 1.00 0.00 C ATOM 82 SG CYS A 6 2.198 -1.452 2.997 1.00 0.00 S ATOM 0 H CYS A 6 3.773 -2.223 5.820 1.00 0.00 H new ATOM 0 HA CYS A 6 5.231 -1.648 3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.931 -0.269 4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.571 0.439 3.461 1.00 0.00 H new ATOM 87 N CYS A 7 5.973 0.233 5.871 1.00 0.00 N ATOM 88 CA CYS A 7 6.885 1.357 6.202 1.00 0.00 C ATOM 89 C CYS A 7 8.024 0.801 7.001 1.00 0.00 C ATOM 90 O CYS A 7 9.182 1.069 6.744 1.00 0.00 O ATOM 91 CB CYS A 7 6.110 2.366 6.997 1.00 0.00 C ATOM 92 SG CYS A 7 7.043 3.817 7.548 1.00 0.00 S ATOM 0 H CYS A 7 5.612 -0.289 6.670 1.00 0.00 H new ATOM 0 HA CYS A 7 7.279 1.841 5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.267 2.706 6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.695 1.869 7.874 1.00 0.00 H new ATOM 97 N THR A 8 7.633 0.023 7.970 1.00 0.00 N ATOM 98 CA THR A 8 8.651 -0.607 8.836 1.00 0.00 C ATOM 99 C THR A 8 9.589 -1.434 7.939 1.00 0.00 C ATOM 100 O THR A 8 10.731 -1.704 8.262 1.00 0.00 O ATOM 101 CB THR A 8 7.934 -1.497 9.846 1.00 0.00 C ATOM 102 OG1 THR A 8 7.267 -0.608 10.733 1.00 0.00 O ATOM 103 CG2 THR A 8 8.892 -2.343 10.707 1.00 0.00 C ATOM 0 H THR A 8 6.663 -0.199 8.194 1.00 0.00 H new ATOM 0 HA THR A 8 9.238 0.135 9.377 1.00 0.00 H new ATOM 0 HB THR A 8 7.285 -2.185 9.304 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.782 -1.124 11.410 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.314 -2.952 11.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.484 -2.992 10.062 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.556 -1.684 11.266 1.00 0.00 H new ATOM 111 N SER A 9 9.014 -1.789 6.820 1.00 0.00 N ATOM 112 CA SER A 9 9.675 -2.593 5.768 1.00 0.00 C ATOM 113 C SER A 9 9.105 -2.052 4.448 1.00 0.00 C ATOM 114 O SER A 9 8.631 -0.933 4.380 1.00 0.00 O ATOM 115 CB SER A 9 9.313 -4.095 5.976 1.00 0.00 C ATOM 116 OG SER A 9 9.451 -4.318 7.374 1.00 0.00 O ATOM 0 H SER A 9 8.054 -1.533 6.588 1.00 0.00 H new ATOM 0 HA SER A 9 10.763 -2.523 5.783 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.297 -4.306 5.641 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.978 -4.744 5.406 1.00 0.00 H new ATOM 0 HG SER A 9 8.589 -4.170 7.816 1.00 0.00 H new ATOM 122 N ILE A 10 9.176 -2.875 3.440 1.00 0.00 N ATOM 123 CA ILE A 10 8.666 -2.521 2.090 1.00 0.00 C ATOM 124 C ILE A 10 7.531 -3.494 1.740 1.00 0.00 C ATOM 125 O ILE A 10 7.657 -4.688 1.936 1.00 0.00 O ATOM 126 CB ILE A 10 9.780 -2.680 1.040 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.117 -1.997 1.423 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.293 -2.147 -0.295 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.994 -0.484 1.529 1.00 0.00 C ATOM 0 H ILE A 10 9.581 -3.809 3.501 1.00 0.00 H new ATOM 0 HA ILE A 10 8.319 -1.488 2.092 1.00 0.00 H new ATOM 0 HB ILE A 10 9.997 -3.747 0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.465 -2.397 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.873 -2.245 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.080 -2.259 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.412 -2.706 -0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.036 -1.093 -0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.960 -0.058 1.800 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.674 -0.077 0.570 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.259 -0.231 2.294 1.00 0.00 H new ATOM 141 N CYS A 11 6.463 -2.942 1.233 1.00 0.00 N ATOM 142 CA CYS A 11 5.279 -3.770 0.826 1.00 0.00 C ATOM 143 C CYS A 11 5.191 -3.501 -0.697 1.00 0.00 C ATOM 144 O CYS A 11 5.961 -2.694 -1.190 1.00 0.00 O ATOM 145 CB CYS A 11 4.031 -3.286 1.626 1.00 0.00 C ATOM 146 SG CYS A 11 3.162 -1.746 1.246 1.00 0.00 S ATOM 0 H CYS A 11 6.354 -1.940 1.079 1.00 0.00 H new ATOM 0 HA CYS A 11 5.349 -4.838 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.292 -4.084 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.338 -3.220 2.670 1.00 0.00 H new ATOM 151 N SER A 12 4.302 -4.128 -1.437 1.00 0.00 N ATOM 152 CA SER A 12 4.268 -3.844 -2.920 1.00 0.00 C ATOM 153 C SER A 12 2.950 -3.276 -3.466 1.00 0.00 C ATOM 154 O SER A 12 2.170 -2.713 -2.731 1.00 0.00 O ATOM 155 CB SER A 12 4.665 -5.166 -3.636 1.00 0.00 C ATOM 156 OG SER A 12 3.515 -5.996 -3.645 1.00 0.00 O ATOM 0 H SER A 12 3.617 -4.803 -1.097 1.00 0.00 H new ATOM 0 HA SER A 12 4.971 -3.035 -3.121 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.004 -4.967 -4.652 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.489 -5.654 -3.115 1.00 0.00 H new ATOM 0 HG SER A 12 3.726 -6.842 -4.092 1.00 0.00 H new ATOM 162 N LEU A 13 2.768 -3.443 -4.750 1.00 0.00 N ATOM 163 CA LEU A 13 1.553 -2.959 -5.486 1.00 0.00 C ATOM 164 C LEU A 13 0.605 -4.135 -5.850 1.00 0.00 C ATOM 165 O LEU A 13 -0.445 -3.966 -6.434 1.00 0.00 O ATOM 166 CB LEU A 13 2.138 -2.214 -6.719 1.00 0.00 C ATOM 167 CG LEU A 13 1.058 -1.562 -7.610 1.00 0.00 C ATOM 168 CD1 LEU A 13 0.628 -0.193 -7.034 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.603 -1.348 -9.043 1.00 0.00 C ATOM 0 H LEU A 13 3.444 -3.918 -5.349 1.00 0.00 H new ATOM 0 HA LEU A 13 0.919 -2.298 -4.895 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.828 -1.444 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.717 -2.917 -7.318 1.00 0.00 H new ATOM 0 HG LEU A 13 0.198 -2.231 -7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.133 0.249 -7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.221 -0.331 -6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.492 0.469 -6.987 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.832 -0.888 -9.661 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.476 -0.696 -9.007 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.886 -2.309 -9.472 1.00 0.00 H new ATOM 181 N TYR A 14 1.033 -5.305 -5.478 1.00 0.00 N ATOM 182 CA TYR A 14 0.290 -6.586 -5.712 1.00 0.00 C ATOM 183 C TYR A 14 -0.160 -6.992 -4.315 1.00 0.00 C ATOM 184 O TYR A 14 -1.297 -7.313 -4.039 1.00 0.00 O ATOM 185 CB TYR A 14 1.205 -7.700 -6.247 1.00 0.00 C ATOM 186 CG TYR A 14 0.387 -9.017 -6.323 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.868 -9.050 -6.913 1.00 0.00 C ATOM 188 CD2 TYR A 14 0.894 -10.188 -5.789 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.596 -10.224 -6.962 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.163 -11.361 -5.839 1.00 0.00 C ATOM 191 CZ TYR A 14 -1.086 -11.388 -6.424 1.00 0.00 C ATOM 192 OH TYR A 14 -1.810 -12.563 -6.471 1.00 0.00 O ATOM 0 H TYR A 14 1.920 -5.438 -4.992 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.509 -6.449 -6.441 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.588 -7.435 -7.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.068 -7.828 -5.594 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.281 -8.148 -7.339 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.871 -10.186 -5.328 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.572 -10.230 -7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.574 -12.265 -5.416 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.296 -13.281 -6.046 1.00 0.00 H new ATOM 202 N GLN A 15 0.832 -6.953 -3.475 1.00 0.00 N ATOM 203 CA GLN A 15 0.669 -7.302 -2.046 1.00 0.00 C ATOM 204 C GLN A 15 -0.159 -6.238 -1.339 1.00 0.00 C ATOM 205 O GLN A 15 -0.616 -6.502 -0.249 1.00 0.00 O ATOM 206 CB GLN A 15 2.063 -7.412 -1.375 1.00 0.00 C ATOM 207 CG GLN A 15 2.855 -8.605 -1.961 1.00 0.00 C ATOM 208 CD GLN A 15 2.186 -9.908 -1.497 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.231 -10.263 -0.336 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.552 -10.645 -2.364 1.00 0.00 N ATOM 0 H GLN A 15 1.781 -6.684 -3.733 1.00 0.00 H new ATOM 0 HA GLN A 15 0.154 -8.259 -1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.620 -6.488 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.946 -7.539 -0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.869 -8.553 -3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.892 -8.572 -1.627 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.507 -10.358 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.100 -11.509 -2.065 1.00 0.00 H new ATOM 219 N LEU A 16 -0.346 -5.086 -1.942 1.00 0.00 N ATOM 220 CA LEU A 16 -1.161 -4.030 -1.259 1.00 0.00 C ATOM 221 C LEU A 16 -2.597 -4.116 -1.799 1.00 0.00 C ATOM 222 O LEU A 16 -3.477 -3.403 -1.358 1.00 0.00 O ATOM 223 CB LEU A 16 -0.521 -2.669 -1.558 1.00 0.00 C ATOM 224 CG LEU A 16 -1.090 -1.503 -0.690 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.789 -1.717 0.801 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.377 -0.208 -1.114 1.00 0.00 C ATOM 0 H LEU A 16 0.022 -4.835 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.190 -4.167 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.554 -2.740 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.669 -2.432 -2.611 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.169 -1.456 -0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.199 -0.888 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.244 -2.650 1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.290 -1.766 0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.755 0.626 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.695 -0.312 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.565 -0.018 -2.171 1.00 0.00 H new ATOM 238 N GLU A 17 -2.786 -5.001 -2.750 1.00 0.00 N ATOM 239 CA GLU A 17 -4.143 -5.193 -3.354 1.00 0.00 C ATOM 240 C GLU A 17 -5.038 -6.005 -2.410 1.00 0.00 C ATOM 241 O GLU A 17 -6.242 -5.829 -2.380 1.00 0.00 O ATOM 242 CB GLU A 17 -4.019 -5.935 -4.663 1.00 0.00 C ATOM 243 CG GLU A 17 -3.510 -4.941 -5.712 1.00 0.00 C ATOM 244 CD GLU A 17 -3.509 -5.570 -7.110 1.00 0.00 C ATOM 245 OE1 GLU A 17 -4.572 -6.016 -7.510 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.448 -5.569 -7.709 1.00 0.00 O ATOM 0 H GLU A 17 -2.056 -5.600 -3.135 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.588 -4.212 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.330 -6.774 -4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.983 -6.348 -4.962 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.139 -4.051 -5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.501 -4.619 -5.454 1.00 0.00 H new ATOM 253 N ASN A 18 -4.392 -6.872 -1.675 1.00 0.00 N ATOM 254 CA ASN A 18 -5.109 -7.748 -0.688 1.00 0.00 C ATOM 255 C ASN A 18 -5.374 -7.009 0.651 1.00 0.00 C ATOM 256 O ASN A 18 -5.334 -7.567 1.729 1.00 0.00 O ATOM 257 CB ASN A 18 -4.247 -9.025 -0.454 1.00 0.00 C ATOM 258 CG ASN A 18 -2.817 -8.668 -0.047 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.577 -7.966 0.915 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.840 -9.148 -0.766 1.00 0.00 N ATOM 0 H ASN A 18 -3.383 -7.016 -1.714 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.084 -8.020 -1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.705 -9.638 0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.229 -9.625 -1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.873 -8.934 -0.521 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.043 -9.737 -1.573 1.00 0.00 H new ATOM 267 N TYR A 19 -5.646 -5.741 0.493 1.00 0.00 N ATOM 268 CA TYR A 19 -5.957 -4.794 1.606 1.00 0.00 C ATOM 269 C TYR A 19 -7.406 -4.490 1.230 1.00 0.00 C ATOM 270 O TYR A 19 -8.293 -4.593 2.058 1.00 0.00 O ATOM 271 CB TYR A 19 -5.037 -3.538 1.525 1.00 0.00 C ATOM 272 CG TYR A 19 -3.646 -3.860 2.123 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.884 -4.921 1.669 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.137 -3.073 3.149 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.649 -5.185 2.228 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.894 -3.344 3.705 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.150 -4.405 3.241 1.00 0.00 C ATOM 278 OH TYR A 19 0.087 -4.695 3.783 1.00 0.00 O ATOM 0 H TYR A 19 -5.666 -5.297 -0.425 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.810 -5.156 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.931 -3.221 0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.492 -2.709 2.067 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.257 -5.547 0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.716 -2.240 3.519 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.067 -6.018 1.862 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.511 -2.723 4.501 1.00 0.00 H new ATOM 0 HH TYR A 19 0.295 -4.048 4.489 1.00 0.00 H new ATOM 288 N CYS A 20 -7.595 -4.127 -0.020 1.00 0.00 N ATOM 289 CA CYS A 20 -8.960 -3.822 -0.537 1.00 0.00 C ATOM 290 C CYS A 20 -9.447 -5.098 -1.268 1.00 0.00 C ATOM 291 O CYS A 20 -8.816 -6.131 -1.184 1.00 0.00 O ATOM 292 CB CYS A 20 -8.901 -2.690 -1.535 1.00 0.00 C ATOM 293 SG CYS A 20 -7.955 -2.936 -3.059 1.00 0.00 S ATOM 0 H CYS A 20 -6.848 -4.030 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.624 -3.533 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.924 -2.441 -1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.489 -1.819 -1.025 1.00 0.00 H new ATOM 365 N GLN B 4 9.672 1.441 -1.726 1.00 0.00 N ATOM 366 CA GLN B 4 10.097 2.273 -0.559 1.00 0.00 C ATOM 367 C GLN B 4 9.156 2.026 0.624 1.00 0.00 C ATOM 368 O GLN B 4 8.201 1.278 0.536 1.00 0.00 O ATOM 369 CB GLN B 4 10.068 3.758 -1.021 1.00 0.00 C ATOM 370 CG GLN B 4 10.755 4.709 -0.020 1.00 0.00 C ATOM 371 CD GLN B 4 10.642 6.130 -0.574 1.00 0.00 C ATOM 372 OE1 GLN B 4 11.474 6.604 -1.323 1.00 0.00 O ATOM 373 NE2 GLN B 4 9.600 6.829 -0.213 1.00 0.00 N ATOM 0 HA GLN B 4 11.102 2.014 -0.225 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.559 3.842 -1.990 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.033 4.070 -1.160 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.280 4.642 0.959 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.801 4.433 0.113 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.907 6.423 0.416 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.479 7.781 -0.560 1.00 0.00 H new ATOM 382 N HIS B 5 9.479 2.687 1.700 1.00 0.00 N ATOM 383 CA HIS B 5 8.682 2.591 2.948 1.00 0.00 C ATOM 384 C HIS B 5 7.626 3.738 2.851 1.00 0.00 C ATOM 385 O HIS B 5 7.855 4.763 2.228 1.00 0.00 O ATOM 386 CB HIS B 5 9.637 2.793 4.155 1.00 0.00 C ATOM 387 CG HIS B 5 10.876 1.887 4.041 1.00 0.00 C ATOM 388 ND1 HIS B 5 10.998 0.732 4.597 1.00 0.00 N ATOM 389 CD2 HIS B 5 12.074 2.065 3.371 1.00 0.00 C ATOM 390 CE1 HIS B 5 12.154 0.222 4.311 1.00 0.00 C ATOM 391 NE2 HIS B 5 12.860 1.020 3.549 1.00 0.00 N ATOM 0 H HIS B 5 10.286 3.307 1.764 1.00 0.00 H new ATOM 0 HA HIS B 5 8.188 1.628 3.078 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.949 3.836 4.205 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.107 2.574 5.082 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.289 0.284 5.177 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.329 2.936 2.785 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.494 -0.743 4.658 1.00 0.00 H new ATOM 399 N LEU B 6 6.516 3.482 3.491 1.00 0.00 N ATOM 400 CA LEU B 6 5.318 4.385 3.577 1.00 0.00 C ATOM 401 C LEU B 6 5.205 4.808 5.044 1.00 0.00 C ATOM 402 O LEU B 6 6.153 5.325 5.593 1.00 0.00 O ATOM 403 CB LEU B 6 4.122 3.521 3.011 1.00 0.00 C ATOM 404 CG LEU B 6 4.366 3.201 1.492 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.437 2.060 1.014 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.016 4.427 0.631 1.00 0.00 C ATOM 0 H LEU B 6 6.381 2.609 4.001 1.00 0.00 H new ATOM 0 HA LEU B 6 5.353 5.310 3.001 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.032 2.594 3.577 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.183 4.061 3.132 1.00 0.00 H new ATOM 0 HG LEU B 6 5.414 2.921 1.387 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.624 1.856 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.635 1.161 1.598 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.397 2.358 1.147 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.189 4.195 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.968 4.687 0.778 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.643 5.269 0.924 1.00 0.00 H new ATOM 418 N CYS B 7 4.045 4.566 5.574 1.00 0.00 N ATOM 419 CA CYS B 7 3.572 4.832 6.987 1.00 0.00 C ATOM 420 C CYS B 7 2.230 5.532 7.188 1.00 0.00 C ATOM 421 O CYS B 7 1.384 4.939 7.830 1.00 0.00 O ATOM 422 CB CYS B 7 4.603 5.672 7.849 1.00 0.00 C ATOM 423 SG CYS B 7 5.776 4.707 8.838 1.00 0.00 S ATOM 0 H CYS B 7 3.305 4.139 5.016 1.00 0.00 H new ATOM 0 HA CYS B 7 3.465 3.798 7.315 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.169 6.317 7.177 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.042 6.323 8.519 1.00 0.00 H new ATOM 428 N GLY B 8 2.023 6.725 6.693 1.00 0.00 N ATOM 429 CA GLY B 8 0.686 7.354 6.932 1.00 0.00 C ATOM 430 C GLY B 8 0.059 8.011 5.725 1.00 0.00 C ATOM 431 O GLY B 8 -0.806 7.423 5.105 1.00 0.00 O ATOM 0 H GLY B 8 2.692 7.275 6.154 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.004 6.590 7.305 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.789 8.101 7.719 1.00 0.00 H new ATOM 435 N SER B 9 0.520 9.193 5.405 1.00 0.00 N ATOM 436 CA SER B 9 -0.077 9.892 4.228 1.00 0.00 C ATOM 437 C SER B 9 0.607 9.482 2.940 1.00 0.00 C ATOM 438 O SER B 9 0.377 10.068 1.901 1.00 0.00 O ATOM 439 CB SER B 9 0.050 11.416 4.474 1.00 0.00 C ATOM 440 OG SER B 9 -0.663 12.050 3.420 1.00 0.00 O ATOM 0 H SER B 9 1.263 9.693 5.892 1.00 0.00 H new ATOM 0 HA SER B 9 -1.126 9.616 4.119 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.365 11.689 5.444 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.096 11.724 4.477 1.00 0.00 H new ATOM 0 HG SER B 9 -0.569 11.524 2.599 1.00 0.00 H new ATOM 446 N HIS B 10 1.434 8.481 3.060 1.00 0.00 N ATOM 447 CA HIS B 10 2.159 7.951 1.883 1.00 0.00 C ATOM 448 C HIS B 10 1.507 6.605 1.693 1.00 0.00 C ATOM 449 O HIS B 10 1.299 6.196 0.573 1.00 0.00 O ATOM 450 CB HIS B 10 3.594 7.724 2.136 1.00 0.00 C ATOM 451 CG HIS B 10 4.262 9.080 2.394 1.00 0.00 C ATOM 452 ND1 HIS B 10 4.638 9.913 1.477 1.00 0.00 N ATOM 453 CD2 HIS B 10 4.597 9.705 3.585 1.00 0.00 C ATOM 454 CE1 HIS B 10 5.159 10.963 2.029 1.00 0.00 C ATOM 455 NE2 HIS B 10 5.155 10.874 3.336 1.00 0.00 N ATOM 0 H HIS B 10 1.638 8.004 3.938 1.00 0.00 H new ATOM 0 HA HIS B 10 2.108 8.641 1.041 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.728 7.066 2.995 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.056 7.230 1.281 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.427 9.296 4.570 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.548 11.807 1.480 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.505 11.555 4.010 1.00 0.00 H new ATOM 463 N LEU B 11 1.227 5.934 2.793 1.00 0.00 N ATOM 464 CA LEU B 11 0.560 4.603 2.694 1.00 0.00 C ATOM 465 C LEU B 11 -0.622 4.762 1.808 1.00 0.00 C ATOM 466 O LEU B 11 -0.778 4.039 0.863 1.00 0.00 O ATOM 467 CB LEU B 11 0.017 4.092 4.035 1.00 0.00 C ATOM 468 CG LEU B 11 0.806 2.902 4.495 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.285 2.468 5.868 1.00 0.00 C ATOM 470 CD2 LEU B 11 0.577 1.710 3.513 1.00 0.00 C ATOM 0 H LEU B 11 1.431 6.252 3.740 1.00 0.00 H new ATOM 0 HA LEU B 11 1.305 3.896 2.329 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.070 4.884 4.782 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.034 3.822 3.931 1.00 0.00 H new ATOM 0 HG LEU B 11 1.863 3.167 4.536 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.850 1.603 6.215 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.403 3.287 6.578 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.770 2.205 5.790 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.151 0.846 3.849 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.483 1.455 3.491 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.902 1.995 2.513 1.00 0.00 H new ATOM 482 N VAL B 12 -1.390 5.737 2.197 1.00 0.00 N ATOM 483 CA VAL B 12 -2.652 6.125 1.493 1.00 0.00 C ATOM 484 C VAL B 12 -2.427 6.692 0.064 1.00 0.00 C ATOM 485 O VAL B 12 -3.396 7.026 -0.590 1.00 0.00 O ATOM 486 CB VAL B 12 -3.376 7.190 2.350 1.00 0.00 C ATOM 487 CG1 VAL B 12 -3.753 6.599 3.720 1.00 0.00 C ATOM 488 CG2 VAL B 12 -2.467 8.400 2.508 1.00 0.00 C ATOM 0 H VAL B 12 -1.187 6.312 3.015 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.246 5.219 1.373 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.297 7.501 1.856 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.262 7.357 4.316 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.414 5.744 3.578 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.850 6.277 4.238 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.969 9.156 3.111 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.542 8.099 3.000 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.237 8.813 1.526 1.00 0.00 H new ATOM 498 N GLU B 13 -1.196 6.795 -0.389 1.00 0.00 N ATOM 499 CA GLU B 13 -0.893 7.329 -1.752 1.00 0.00 C ATOM 500 C GLU B 13 -0.503 6.082 -2.524 1.00 0.00 C ATOM 501 O GLU B 13 -0.690 5.999 -3.721 1.00 0.00 O ATOM 502 CB GLU B 13 0.284 8.332 -1.682 1.00 0.00 C ATOM 503 CG GLU B 13 -0.145 9.593 -0.893 1.00 0.00 C ATOM 504 CD GLU B 13 -1.133 10.466 -1.695 1.00 0.00 C ATOM 505 OE1 GLU B 13 -0.721 10.902 -2.760 1.00 0.00 O ATOM 506 OE2 GLU B 13 -2.238 10.649 -1.205 1.00 0.00 O ATOM 0 H GLU B 13 -0.371 6.523 0.146 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.722 7.870 -2.208 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.143 7.865 -1.200 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.596 8.611 -2.688 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.607 9.293 0.048 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.737 10.181 -0.641 1.00 0.00 H new ATOM 513 N ALA B 14 0.026 5.143 -1.781 1.00 0.00 N ATOM 514 CA ALA B 14 0.463 3.859 -2.360 1.00 0.00 C ATOM 515 C ALA B 14 -0.756 2.934 -2.314 1.00 0.00 C ATOM 516 O ALA B 14 -0.890 2.024 -3.105 1.00 0.00 O ATOM 517 CB ALA B 14 1.638 3.322 -1.496 1.00 0.00 C ATOM 0 H ALA B 14 0.172 5.225 -0.775 1.00 0.00 H new ATOM 0 HA ALA B 14 0.816 3.942 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.983 2.371 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.458 4.041 -1.509 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.299 3.178 -0.470 1.00 0.00 H new ATOM 523 N LEU B 15 -1.619 3.229 -1.379 1.00 0.00 N ATOM 524 CA LEU B 15 -2.865 2.455 -1.158 1.00 0.00 C ATOM 525 C LEU B 15 -4.032 3.105 -1.941 1.00 0.00 C ATOM 526 O LEU B 15 -5.138 2.603 -1.941 1.00 0.00 O ATOM 527 CB LEU B 15 -3.054 2.439 0.375 1.00 0.00 C ATOM 528 CG LEU B 15 -4.340 1.749 0.799 1.00 0.00 C ATOM 529 CD1 LEU B 15 -4.418 0.285 0.279 1.00 0.00 C ATOM 530 CD2 LEU B 15 -4.445 1.734 2.325 1.00 0.00 C ATOM 0 H LEU B 15 -1.500 4.010 -0.734 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.825 1.431 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.206 1.933 0.837 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.056 3.463 0.748 1.00 0.00 H new ATOM 0 HG LEU B 15 -5.165 2.313 0.363 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -5.354 -0.168 0.606 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.375 0.283 -0.810 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.580 -0.287 0.676 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.369 1.238 2.621 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.594 1.196 2.743 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.446 2.758 2.700 1.00 0.00 H new ATOM 542 N TYR B 16 -3.720 4.204 -2.583 1.00 0.00 N ATOM 543 CA TYR B 16 -4.691 4.991 -3.414 1.00 0.00 C ATOM 544 C TYR B 16 -4.393 4.516 -4.834 1.00 0.00 C ATOM 545 O TYR B 16 -5.259 4.121 -5.588 1.00 0.00 O ATOM 546 CB TYR B 16 -4.389 6.502 -3.257 1.00 0.00 C ATOM 547 CG TYR B 16 -4.689 7.288 -4.546 1.00 0.00 C ATOM 548 CD1 TYR B 16 -5.980 7.602 -4.925 1.00 0.00 C ATOM 549 CD2 TYR B 16 -3.639 7.688 -5.350 1.00 0.00 C ATOM 550 CE1 TYR B 16 -6.211 8.305 -6.090 1.00 0.00 C ATOM 551 CE2 TYR B 16 -3.870 8.391 -6.512 1.00 0.00 C ATOM 552 CZ TYR B 16 -5.161 8.707 -6.892 1.00 0.00 C ATOM 553 OH TYR B 16 -5.398 9.421 -8.050 1.00 0.00 O ATOM 0 H TYR B 16 -2.784 4.608 -2.564 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.736 4.850 -3.137 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.984 6.907 -2.439 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.342 6.636 -2.986 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.811 7.296 -4.307 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.626 7.447 -5.064 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.224 8.543 -6.378 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.038 8.697 -7.129 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.546 9.622 -8.490 1.00 0.00 H new ATOM 563 N LEU B 17 -3.128 4.581 -5.139 1.00 0.00 N ATOM 564 CA LEU B 17 -2.627 4.162 -6.470 1.00 0.00 C ATOM 565 C LEU B 17 -3.078 2.723 -6.737 1.00 0.00 C ATOM 566 O LEU B 17 -3.300 2.334 -7.870 1.00 0.00 O ATOM 567 CB LEU B 17 -1.107 4.258 -6.438 1.00 0.00 C ATOM 568 CG LEU B 17 -0.464 3.780 -7.768 1.00 0.00 C ATOM 569 CD1 LEU B 17 -1.048 4.506 -9.013 1.00 0.00 C ATOM 570 CD2 LEU B 17 1.036 4.092 -7.703 1.00 0.00 C ATOM 0 H LEU B 17 -2.405 4.916 -4.502 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.017 4.797 -7.265 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.813 5.290 -6.244 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.723 3.657 -5.614 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.669 2.715 -7.875 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.562 4.132 -9.914 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.120 4.318 -9.075 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.873 5.578 -8.925 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.516 3.767 -8.626 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.179 5.165 -7.578 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.481 3.566 -6.858 1.00 0.00 H new ATOM 582 N VAL B 18 -3.201 1.992 -5.650 1.00 0.00 N ATOM 583 CA VAL B 18 -3.620 0.563 -5.736 1.00 0.00 C ATOM 584 C VAL B 18 -5.086 0.257 -5.377 1.00 0.00 C ATOM 585 O VAL B 18 -5.746 -0.486 -6.076 1.00 0.00 O ATOM 586 CB VAL B 18 -2.657 -0.263 -4.816 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.242 -0.580 -3.425 1.00 0.00 C ATOM 588 CG2 VAL B 18 -2.257 -1.575 -5.535 1.00 0.00 C ATOM 0 H VAL B 18 -3.027 2.331 -4.704 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.552 0.285 -6.788 1.00 0.00 H new ATOM 0 HB VAL B 18 -1.782 0.362 -4.639 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.517 -1.154 -2.847 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.466 0.351 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -4.157 -1.162 -3.539 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.587 -2.150 -4.896 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.151 -2.162 -5.745 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.751 -1.337 -6.471 1.00 0.00 H new ATOM 598 N CYS B 19 -5.538 0.843 -4.300 1.00 0.00 N ATOM 599 CA CYS B 19 -6.940 0.630 -3.823 1.00 0.00 C ATOM 600 C CYS B 19 -7.621 1.960 -3.568 1.00 0.00 C ATOM 601 O CYS B 19 -8.352 2.145 -2.615 1.00 0.00 O ATOM 602 CB CYS B 19 -6.916 -0.213 -2.532 1.00 0.00 C ATOM 603 SG CYS B 19 -6.280 -1.902 -2.625 1.00 0.00 S ATOM 0 H CYS B 19 -4.985 1.473 -3.718 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.503 0.101 -4.591 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.322 0.326 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.935 -0.262 -2.148 1.00 0.00 H new ATOM 608 N GLY B 20 -7.366 2.858 -4.473 1.00 0.00 N ATOM 609 CA GLY B 20 -7.962 4.212 -4.353 1.00 0.00 C ATOM 610 C GLY B 20 -9.249 4.318 -5.155 1.00 0.00 C ATOM 611 O GLY B 20 -10.001 5.254 -4.960 1.00 0.00 O ATOM 0 H GLY B 20 -6.772 2.713 -5.289 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.164 4.432 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.249 4.959 -4.703 1.00 0.00 H new ATOM 615 N GLU B 21 -9.457 3.364 -6.030 1.00 0.00 N ATOM 616 CA GLU B 21 -10.696 3.387 -6.862 1.00 0.00 C ATOM 617 C GLU B 21 -11.604 2.229 -6.464 1.00 0.00 C ATOM 618 O GLU B 21 -12.449 1.793 -7.222 1.00 0.00 O ATOM 619 CB GLU B 21 -10.323 3.251 -8.340 1.00 0.00 C ATOM 620 CG GLU B 21 -9.135 4.175 -8.709 1.00 0.00 C ATOM 621 CD GLU B 21 -8.953 4.218 -10.242 1.00 0.00 C ATOM 622 OE1 GLU B 21 -8.940 3.150 -10.837 1.00 0.00 O ATOM 623 OE2 GLU B 21 -8.834 5.330 -10.733 1.00 0.00 O ATOM 0 H GLU B 21 -8.829 2.579 -6.202 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.218 4.330 -6.701 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.062 2.215 -8.557 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.185 3.499 -8.959 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.314 5.180 -8.328 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.222 3.813 -8.236 1.00 0.00 H new ATOM 630 N ARG B 22 -11.377 1.780 -5.263 1.00 0.00 N ATOM 631 CA ARG B 22 -12.160 0.656 -4.678 1.00 0.00 C ATOM 632 C ARG B 22 -12.395 1.048 -3.223 1.00 0.00 C ATOM 633 O ARG B 22 -13.470 0.900 -2.679 1.00 0.00 O ATOM 634 CB ARG B 22 -11.327 -0.637 -4.789 1.00 0.00 C ATOM 635 CG ARG B 22 -12.250 -1.809 -5.235 1.00 0.00 C ATOM 636 CD ARG B 22 -11.383 -3.037 -5.525 1.00 0.00 C ATOM 637 NE ARG B 22 -12.265 -4.074 -6.145 1.00 0.00 N ATOM 638 CZ ARG B 22 -12.072 -4.434 -7.388 1.00 0.00 C ATOM 639 NH1 ARG B 22 -12.193 -3.553 -8.341 1.00 0.00 N ATOM 640 NH2 ARG B 22 -11.756 -5.672 -7.653 1.00 0.00 N ATOM 0 H ARG B 22 -10.659 2.157 -4.644 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.107 0.476 -5.186 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.519 -0.502 -5.508 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.864 -0.868 -3.830 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.976 -2.036 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.815 -1.527 -6.124 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.565 -2.778 -6.197 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -10.934 -3.415 -4.606 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.015 -4.499 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -12.437 -2.589 -8.116 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -12.044 -3.828 -9.312 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -11.662 -6.348 -6.895 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -11.603 -5.964 -8.618 1.00 0.00 H new