USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -1.05 K(o=1.9,f=-7.9) USER MOD Set 1.2: A 9 SER OG : rot 14:sc= 1.12 USER MOD Set 1.3: A 12 SER OG : rot -33:sc= 0.774 USER MOD Set 1.4: A 15 GLN : amide:sc= 1.09 K(o=1.9,f=-7.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 19 TYR OH : rot -158:sc= -0.185 USER MOD Single : A 21 ASN : amide:sc= -4.76! C(o=-4.8!,f=-11!) USER MOD Single : B 5 HIS : no HE2:sc= -5.91! C(o=-5.9!,f=-7.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0144 USER MOD Single : B 10 HIS : no HE2:sc= -2.02! C(o=-2!,f=-5.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -158:sc= -1.25! USER MOD Single : B 26 THR OG1 : rot 65:sc= 0.254 USER MOD Single : B 28 LYS NZ :NH3+ -125:sc= 0.424! (180deg=-0.617!) USER MOD Single : B 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 5.050 -4.738 -7.855 1.00 1.32 N ATOM 11 CA ILE A 2 4.121 -4.005 -6.906 1.00 1.18 C ATOM 12 C ILE A 2 4.472 -4.047 -5.372 1.00 1.03 C ATOM 13 O ILE A 2 4.847 -3.071 -4.736 1.00 1.02 O ATOM 14 CB ILE A 2 2.680 -4.599 -7.229 1.00 1.35 C ATOM 15 CG1 ILE A 2 1.634 -4.077 -6.207 1.00 1.20 C ATOM 16 CG2 ILE A 2 2.667 -6.163 -7.294 1.00 1.87 C ATOM 17 CD1 ILE A 2 0.258 -4.747 -6.362 1.00 2.05 C ATOM 0 HA ILE A 2 4.206 -2.933 -7.083 1.00 1.18 H new ATOM 0 HB ILE A 2 2.409 -4.247 -8.224 1.00 1.35 H new ATOM 0 HG12 ILE A 2 2.004 -4.249 -5.196 1.00 1.20 H new ATOM 0 HG13 ILE A 2 1.523 -2.999 -6.327 1.00 1.20 H new ATOM 0 HG21 ILE A 2 1.658 -6.509 -7.517 1.00 1.87 H new ATOM 0 HG22 ILE A 2 3.348 -6.500 -8.075 1.00 1.87 H new ATOM 0 HG23 ILE A 2 2.986 -6.570 -6.334 1.00 1.87 H new ATOM 0 HD11 ILE A 2 -0.430 -4.341 -5.620 1.00 2.05 H new ATOM 0 HD12 ILE A 2 -0.130 -4.553 -7.362 1.00 2.05 H new ATOM 0 HD13 ILE A 2 0.358 -5.822 -6.214 1.00 2.05 H new ATOM 29 N VAL A 3 4.340 -5.201 -4.801 1.00 0.98 N ATOM 30 CA VAL A 3 4.622 -5.429 -3.368 1.00 0.88 C ATOM 31 C VAL A 3 6.071 -5.113 -3.065 1.00 0.88 C ATOM 32 O VAL A 3 6.325 -4.244 -2.247 1.00 0.84 O ATOM 33 CB VAL A 3 4.166 -6.878 -3.174 1.00 0.84 C ATOM 34 CG1 VAL A 3 2.652 -6.909 -3.311 1.00 0.82 C ATOM 35 CG2 VAL A 3 4.742 -7.893 -4.195 1.00 2.24 C ATOM 0 H VAL A 3 4.032 -6.038 -5.297 1.00 0.98 H new ATOM 0 HA VAL A 3 4.104 -4.784 -2.658 1.00 0.88 H new ATOM 0 HB VAL A 3 4.532 -7.182 -2.193 1.00 0.84 H new ATOM 0 HG11 VAL A 3 2.295 -7.930 -3.178 1.00 0.82 H new ATOM 0 HG12 VAL A 3 2.205 -6.267 -2.552 1.00 0.82 H new ATOM 0 HG13 VAL A 3 2.369 -6.552 -4.301 1.00 0.82 H new ATOM 0 HG21 VAL A 3 4.360 -8.889 -3.973 1.00 2.24 H new ATOM 0 HG22 VAL A 3 4.442 -7.606 -5.203 1.00 2.24 H new ATOM 0 HG23 VAL A 3 5.830 -7.899 -4.128 1.00 2.24 H new ATOM 45 N GLU A 4 6.976 -5.805 -3.703 1.00 0.93 N ATOM 46 CA GLU A 4 8.435 -5.552 -3.495 1.00 0.97 C ATOM 47 C GLU A 4 8.607 -4.004 -3.387 1.00 0.88 C ATOM 48 O GLU A 4 9.329 -3.489 -2.566 1.00 0.86 O ATOM 49 CB GLU A 4 9.248 -6.110 -4.704 1.00 1.05 C ATOM 50 CG GLU A 4 8.749 -7.544 -5.164 1.00 1.23 C ATOM 51 CD GLU A 4 7.795 -7.516 -6.333 1.00 0.94 C ATOM 52 OE1 GLU A 4 6.762 -6.909 -6.218 1.00 1.16 O ATOM 53 OE2 GLU A 4 8.125 -8.080 -7.351 1.00 1.53 O ATOM 0 H GLU A 4 6.765 -6.547 -4.370 1.00 0.93 H new ATOM 0 HA GLU A 4 8.802 -6.047 -2.596 1.00 0.97 H new ATOM 0 HB2 GLU A 4 9.170 -5.416 -5.541 1.00 1.05 H new ATOM 0 HB3 GLU A 4 10.302 -6.166 -4.434 1.00 1.05 H new ATOM 0 HG2 GLU A 4 9.615 -8.151 -5.429 1.00 1.23 H new ATOM 0 HG3 GLU A 4 8.261 -8.035 -4.322 1.00 1.23 H new ATOM 60 N GLN A 5 7.916 -3.287 -4.243 1.00 0.86 N ATOM 61 CA GLN A 5 7.979 -1.801 -4.238 1.00 0.79 C ATOM 62 C GLN A 5 7.460 -1.224 -2.905 1.00 0.58 C ATOM 63 O GLN A 5 8.205 -0.565 -2.207 1.00 0.48 O ATOM 64 CB GLN A 5 7.202 -1.336 -5.497 1.00 1.05 C ATOM 65 CG GLN A 5 6.071 -0.348 -5.247 1.00 0.68 C ATOM 66 CD GLN A 5 6.346 1.044 -4.700 1.00 1.24 C ATOM 67 OE1 GLN A 5 5.504 1.911 -4.740 1.00 2.19 O ATOM 68 NE2 GLN A 5 7.451 1.393 -4.168 1.00 1.58 N ATOM 0 H GLN A 5 7.302 -3.682 -4.955 1.00 0.86 H new ATOM 0 HA GLN A 5 9.000 -1.424 -4.295 1.00 0.79 H new ATOM 0 HB2 GLN A 5 7.909 -0.882 -6.191 1.00 1.05 H new ATOM 0 HB3 GLN A 5 6.789 -2.215 -5.992 1.00 1.05 H new ATOM 0 HG2 GLN A 5 5.546 -0.220 -6.193 1.00 0.68 H new ATOM 0 HG3 GLN A 5 5.375 -0.828 -4.559 1.00 0.68 H new ATOM 0 HE21 GLN A 5 8.216 0.722 -4.094 1.00 1.58 H new ATOM 0 HE22 GLN A 5 7.570 2.343 -3.816 1.00 1.58 H new ATOM 77 N CYS A 6 6.235 -1.476 -2.559 1.00 0.59 N ATOM 78 CA CYS A 6 5.727 -0.910 -1.258 1.00 0.53 C ATOM 79 C CYS A 6 6.505 -1.349 -0.011 1.00 0.64 C ATOM 80 O CYS A 6 6.668 -0.572 0.909 1.00 0.86 O ATOM 81 CB CYS A 6 4.249 -1.280 -1.206 1.00 0.59 C ATOM 82 SG CYS A 6 3.322 -0.505 0.130 1.00 1.16 S ATOM 0 H CYS A 6 5.569 -2.032 -3.095 1.00 0.59 H new ATOM 0 HA CYS A 6 5.876 0.170 -1.239 1.00 0.53 H new ATOM 0 HB2 CYS A 6 3.787 -1.008 -2.155 1.00 0.59 H new ATOM 0 HB3 CYS A 6 4.163 -2.362 -1.109 1.00 0.59 H new ATOM 87 N CYS A 7 6.986 -2.551 0.067 1.00 0.61 N ATOM 88 CA CYS A 7 7.741 -2.925 1.279 1.00 0.91 C ATOM 89 C CYS A 7 9.258 -2.675 1.135 1.00 0.86 C ATOM 90 O CYS A 7 9.899 -2.279 2.083 1.00 1.06 O ATOM 91 CB CYS A 7 7.396 -4.363 1.571 1.00 1.07 C ATOM 92 SG CYS A 7 7.378 -5.606 0.268 1.00 1.59 S ATOM 0 H CYS A 7 6.891 -3.277 -0.643 1.00 0.61 H new ATOM 0 HA CYS A 7 7.458 -2.295 2.122 1.00 0.91 H new ATOM 0 HB2 CYS A 7 8.097 -4.710 2.331 1.00 1.07 H new ATOM 0 HB3 CYS A 7 6.406 -4.366 2.026 1.00 1.07 H new ATOM 97 N THR A 8 9.843 -2.873 -0.009 1.00 0.66 N ATOM 98 CA THR A 8 11.334 -2.611 -0.134 1.00 0.67 C ATOM 99 C THR A 8 11.598 -1.114 -0.183 1.00 0.72 C ATOM 100 O THR A 8 12.524 -0.620 0.424 1.00 0.83 O ATOM 101 CB THR A 8 11.966 -3.182 -1.437 1.00 0.99 C ATOM 102 OG1 THR A 8 13.355 -3.109 -1.169 1.00 2.30 O ATOM 103 CG2 THR A 8 12.002 -2.243 -2.655 1.00 2.09 C ATOM 0 H THR A 8 9.380 -3.198 -0.858 1.00 0.66 H new ATOM 0 HA THR A 8 11.777 -3.101 0.733 1.00 0.67 H new ATOM 0 HB THR A 8 11.429 -4.107 -1.648 1.00 0.99 H new ATOM 0 HG1 THR A 8 13.855 -3.452 -1.939 1.00 2.30 H new ATOM 0 HG21 THR A 8 12.465 -2.757 -3.497 1.00 2.09 H new ATOM 0 HG22 THR A 8 10.985 -1.953 -2.921 1.00 2.09 H new ATOM 0 HG23 THR A 8 12.581 -1.352 -2.411 1.00 2.09 H new ATOM 111 N SER A 9 10.779 -0.412 -0.917 1.00 0.82 N ATOM 112 CA SER A 9 10.921 1.047 -1.056 1.00 1.12 C ATOM 113 C SER A 9 9.827 1.985 -0.599 1.00 0.90 C ATOM 114 O SER A 9 9.049 2.529 -1.356 1.00 1.00 O ATOM 115 CB SER A 9 11.223 1.406 -2.505 1.00 1.47 C ATOM 116 OG SER A 9 10.243 0.757 -3.310 1.00 1.63 O ATOM 0 H SER A 9 9.997 -0.810 -1.437 1.00 0.82 H new ATOM 0 HA SER A 9 11.724 1.221 -0.340 1.00 1.12 H new ATOM 0 HB2 SER A 9 11.187 2.486 -2.650 1.00 1.47 H new ATOM 0 HB3 SER A 9 12.226 1.081 -2.782 1.00 1.47 H new ATOM 0 HG SER A 9 9.512 0.437 -2.741 1.00 1.63 H new ATOM 122 N ILE A 10 9.835 2.136 0.682 1.00 1.30 N ATOM 123 CA ILE A 10 8.896 3.016 1.425 1.00 1.33 C ATOM 124 C ILE A 10 7.362 3.062 1.201 1.00 1.63 C ATOM 125 O ILE A 10 6.628 2.909 2.152 1.00 3.21 O ATOM 126 CB ILE A 10 9.603 4.362 1.231 1.00 1.27 C ATOM 127 CG1 ILE A 10 10.741 4.600 2.214 1.00 1.12 C ATOM 128 CG2 ILE A 10 8.726 5.536 1.098 1.00 1.45 C ATOM 129 CD1 ILE A 10 11.972 3.880 1.735 1.00 0.85 C ATOM 0 H ILE A 10 10.498 1.654 1.288 1.00 1.30 H new ATOM 0 HA ILE A 10 8.761 2.606 2.426 1.00 1.33 H new ATOM 0 HB ILE A 10 10.052 4.252 0.244 1.00 1.27 H new ATOM 0 HG12 ILE A 10 10.942 5.668 2.303 1.00 1.12 H new ATOM 0 HG13 ILE A 10 10.461 4.244 3.205 1.00 1.12 H new ATOM 0 HG21 ILE A 10 9.334 6.431 0.966 1.00 1.45 H new ATOM 0 HG22 ILE A 10 8.075 5.408 0.233 1.00 1.45 H new ATOM 0 HG23 ILE A 10 8.118 5.640 1.997 1.00 1.45 H new ATOM 0 HD11 ILE A 10 12.789 4.049 2.437 1.00 0.85 H new ATOM 0 HD12 ILE A 10 11.766 2.812 1.668 1.00 0.85 H new ATOM 0 HD13 ILE A 10 12.255 4.257 0.752 1.00 0.85 H new ATOM 141 N CYS A 11 6.919 3.274 -0.004 1.00 0.25 N ATOM 142 CA CYS A 11 5.449 3.340 -0.323 1.00 0.26 C ATOM 143 C CYS A 11 4.842 4.672 0.216 1.00 0.42 C ATOM 144 O CYS A 11 5.382 5.304 1.105 1.00 0.89 O ATOM 145 CB CYS A 11 4.732 2.118 0.336 1.00 0.51 C ATOM 146 SG CYS A 11 3.230 1.440 -0.408 1.00 0.21 S ATOM 0 H CYS A 11 7.526 3.410 -0.812 1.00 0.25 H new ATOM 0 HA CYS A 11 5.307 3.309 -1.403 1.00 0.26 H new ATOM 0 HB2 CYS A 11 5.459 1.308 0.393 1.00 0.51 H new ATOM 0 HB3 CYS A 11 4.487 2.400 1.360 1.00 0.51 H new ATOM 151 N SER A 12 3.737 5.101 -0.327 1.00 0.19 N ATOM 152 CA SER A 12 3.105 6.372 0.160 1.00 0.28 C ATOM 153 C SER A 12 1.707 6.628 -0.438 1.00 0.26 C ATOM 154 O SER A 12 0.887 5.743 -0.547 1.00 0.77 O ATOM 155 CB SER A 12 4.057 7.572 -0.156 1.00 0.48 C ATOM 156 OG SER A 12 3.930 7.910 -1.538 1.00 1.26 O ATOM 0 H SER A 12 3.241 4.632 -1.085 1.00 0.19 H new ATOM 0 HA SER A 12 2.960 6.270 1.236 1.00 0.28 H new ATOM 0 HB2 SER A 12 3.803 8.429 0.467 1.00 0.48 H new ATOM 0 HB3 SER A 12 5.089 7.306 0.074 1.00 0.48 H new ATOM 0 HG SER A 12 3.748 7.099 -2.058 1.00 1.26 H new ATOM 162 N LEU A 13 1.454 7.833 -0.823 1.00 0.70 N ATOM 163 CA LEU A 13 0.164 8.268 -1.417 1.00 0.91 C ATOM 164 C LEU A 13 -0.264 7.438 -2.657 1.00 0.61 C ATOM 165 O LEU A 13 -1.193 6.656 -2.638 1.00 0.30 O ATOM 166 CB LEU A 13 0.347 9.786 -1.755 1.00 1.55 C ATOM 167 CG LEU A 13 0.412 10.739 -0.519 1.00 1.45 C ATOM 168 CD1 LEU A 13 -0.977 10.828 0.113 1.00 0.95 C ATOM 169 CD2 LEU A 13 1.366 10.256 0.575 1.00 2.04 C ATOM 0 H LEU A 13 2.135 8.589 -0.746 1.00 0.70 H new ATOM 0 HA LEU A 13 -0.651 8.105 -0.711 1.00 0.91 H new ATOM 0 HB2 LEU A 13 1.263 9.905 -2.334 1.00 1.55 H new ATOM 0 HB3 LEU A 13 -0.478 10.102 -2.394 1.00 1.55 H new ATOM 0 HG LEU A 13 0.773 11.698 -0.892 1.00 1.45 H new ATOM 0 HD11 LEU A 13 -0.942 11.491 0.977 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -1.685 11.221 -0.617 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -1.297 9.835 0.430 1.00 0.95 H new ATOM 0 HD21 LEU A 13 1.361 10.966 1.402 1.00 2.04 H new ATOM 0 HD22 LEU A 13 1.043 9.279 0.934 1.00 2.04 H new ATOM 0 HD23 LEU A 13 2.375 10.179 0.170 1.00 2.04 H new ATOM 181 N TYR A 14 0.502 7.637 -3.694 1.00 0.94 N ATOM 182 CA TYR A 14 0.296 6.968 -5.025 1.00 1.17 C ATOM 183 C TYR A 14 0.028 5.502 -4.814 1.00 0.99 C ATOM 184 O TYR A 14 -0.727 4.849 -5.499 1.00 1.17 O ATOM 185 CB TYR A 14 1.567 7.283 -5.858 1.00 1.57 C ATOM 186 CG TYR A 14 1.577 8.813 -5.985 1.00 1.51 C ATOM 187 CD1 TYR A 14 0.470 9.465 -6.500 1.00 2.24 C ATOM 188 CD2 TYR A 14 2.657 9.565 -5.576 1.00 1.19 C ATOM 189 CE1 TYR A 14 0.441 10.835 -6.601 1.00 2.76 C ATOM 190 CE2 TYR A 14 2.618 10.944 -5.683 1.00 1.65 C ATOM 191 CZ TYR A 14 1.515 11.578 -6.192 1.00 2.49 C ATOM 192 OH TYR A 14 1.491 12.948 -6.282 1.00 3.20 O ATOM 0 H TYR A 14 1.304 8.267 -3.677 1.00 0.94 H new ATOM 0 HA TYR A 14 -0.574 7.333 -5.571 1.00 1.17 H new ATOM 0 HB2 TYR A 14 2.467 6.921 -5.361 1.00 1.57 H new ATOM 0 HB3 TYR A 14 1.529 6.804 -6.836 1.00 1.57 H new ATOM 0 HD1 TYR A 14 -0.383 8.889 -6.827 1.00 2.24 H new ATOM 0 HD2 TYR A 14 3.533 9.079 -5.172 1.00 1.19 H new ATOM 0 HE1 TYR A 14 -0.432 11.327 -7.004 1.00 2.76 H new ATOM 0 HE2 TYR A 14 3.468 11.528 -5.361 1.00 1.65 H new ATOM 0 HH TYR A 14 2.336 13.313 -5.946 1.00 3.20 H new ATOM 202 N GLN A 15 0.705 5.026 -3.821 1.00 0.82 N ATOM 203 CA GLN A 15 0.556 3.612 -3.451 1.00 1.10 C ATOM 204 C GLN A 15 -0.911 3.499 -2.901 1.00 1.11 C ATOM 205 O GLN A 15 -1.798 2.950 -3.526 1.00 1.41 O ATOM 206 CB GLN A 15 1.628 3.361 -2.419 1.00 0.99 C ATOM 207 CG GLN A 15 3.032 3.198 -3.077 1.00 0.66 C ATOM 208 CD GLN A 15 3.653 4.530 -3.464 1.00 1.47 C ATOM 209 OE1 GLN A 15 3.315 5.592 -2.993 1.00 2.91 O ATOM 210 NE2 GLN A 15 4.594 4.544 -4.323 1.00 1.06 N ATOM 0 H GLN A 15 1.358 5.561 -3.248 1.00 0.82 H new ATOM 0 HA GLN A 15 0.680 2.876 -4.246 1.00 1.10 H new ATOM 0 HB2 GLN A 15 1.652 4.188 -1.710 1.00 0.99 H new ATOM 0 HB3 GLN A 15 1.385 2.462 -1.852 1.00 0.99 H new ATOM 0 HG2 GLN A 15 3.696 2.679 -2.385 1.00 0.66 H new ATOM 0 HG3 GLN A 15 2.943 2.571 -3.964 1.00 0.66 H new ATOM 0 HE21 GLN A 15 4.911 3.672 -4.746 1.00 1.06 H new ATOM 0 HE22 GLN A 15 5.030 5.427 -4.587 1.00 1.06 H new ATOM 219 N LEU A 16 -1.131 4.046 -1.741 1.00 0.92 N ATOM 220 CA LEU A 16 -2.486 4.018 -1.102 1.00 1.17 C ATOM 221 C LEU A 16 -3.682 4.111 -2.102 1.00 1.25 C ATOM 222 O LEU A 16 -4.713 3.524 -1.855 1.00 2.00 O ATOM 223 CB LEU A 16 -2.532 5.163 -0.116 1.00 1.05 C ATOM 224 CG LEU A 16 -1.535 4.944 1.024 1.00 1.27 C ATOM 225 CD1 LEU A 16 -1.340 6.258 1.772 1.00 1.82 C ATOM 226 CD2 LEU A 16 -2.111 3.965 2.017 1.00 1.13 C ATOM 0 H LEU A 16 -0.416 4.523 -1.192 1.00 0.92 H new ATOM 0 HA LEU A 16 -2.611 3.048 -0.621 1.00 1.17 H new ATOM 0 HB2 LEU A 16 -2.305 6.098 -0.628 1.00 1.05 H new ATOM 0 HB3 LEU A 16 -3.539 5.258 0.290 1.00 1.05 H new ATOM 0 HG LEU A 16 -0.598 4.575 0.606 1.00 1.27 H new ATOM 0 HD11 LEU A 16 -0.631 6.111 2.587 1.00 1.82 H new ATOM 0 HD12 LEU A 16 -0.955 7.013 1.087 1.00 1.82 H new ATOM 0 HD13 LEU A 16 -2.295 6.591 2.178 1.00 1.82 H new ATOM 0 HD21 LEU A 16 -1.400 3.809 2.829 1.00 1.13 H new ATOM 0 HD22 LEU A 16 -3.042 4.362 2.421 1.00 1.13 H new ATOM 0 HD23 LEU A 16 -2.307 3.015 1.520 1.00 1.13 H new ATOM 238 N GLU A 17 -3.493 4.867 -3.153 1.00 0.65 N ATOM 239 CA GLU A 17 -4.495 5.080 -4.241 1.00 0.81 C ATOM 240 C GLU A 17 -4.210 4.286 -5.567 1.00 0.67 C ATOM 241 O GLU A 17 -4.886 3.324 -5.887 1.00 0.95 O ATOM 242 CB GLU A 17 -4.566 6.625 -4.532 1.00 1.07 C ATOM 243 CG GLU A 17 -3.124 7.251 -4.570 1.00 1.16 C ATOM 244 CD GLU A 17 -2.830 8.132 -5.761 1.00 2.01 C ATOM 245 OE1 GLU A 17 -2.725 7.535 -6.810 1.00 3.35 O ATOM 246 OE2 GLU A 17 -2.712 9.322 -5.567 1.00 1.58 O ATOM 0 H GLU A 17 -2.624 5.378 -3.308 1.00 0.65 H new ATOM 0 HA GLU A 17 -5.447 4.686 -3.886 1.00 0.81 H new ATOM 0 HB2 GLU A 17 -5.068 6.798 -5.484 1.00 1.07 H new ATOM 0 HB3 GLU A 17 -5.162 7.118 -3.763 1.00 1.07 H new ATOM 0 HG2 GLU A 17 -2.976 7.836 -3.662 1.00 1.16 H new ATOM 0 HG3 GLU A 17 -2.394 6.441 -4.550 1.00 1.16 H new ATOM 253 N ASN A 18 -3.222 4.654 -6.334 1.00 0.52 N ATOM 254 CA ASN A 18 -2.907 3.921 -7.623 1.00 0.45 C ATOM 255 C ASN A 18 -2.579 2.432 -7.411 1.00 0.21 C ATOM 256 O ASN A 18 -2.520 1.638 -8.329 1.00 0.26 O ATOM 257 CB ASN A 18 -1.689 4.592 -8.291 1.00 0.58 C ATOM 258 CG ASN A 18 -2.095 5.338 -9.541 1.00 1.41 C ATOM 259 OD1 ASN A 18 -2.042 4.847 -10.641 1.00 2.22 O ATOM 260 ND2 ASN A 18 -2.522 6.539 -9.468 1.00 1.69 N ATOM 0 H ASN A 18 -2.604 5.440 -6.132 1.00 0.52 H new ATOM 0 HA ASN A 18 -3.800 3.976 -8.246 1.00 0.45 H new ATOM 0 HB2 ASN A 18 -1.219 5.281 -7.589 1.00 0.58 H new ATOM 0 HB3 ASN A 18 -0.945 3.836 -8.541 1.00 0.58 H new ATOM 0 HD21 ASN A 18 -2.798 7.035 -10.316 1.00 1.69 H new ATOM 0 HD22 ASN A 18 -2.587 7.003 -8.562 1.00 1.69 H new ATOM 267 N TYR A 19 -2.370 2.095 -6.180 1.00 0.25 N ATOM 268 CA TYR A 19 -2.023 0.704 -5.800 1.00 0.49 C ATOM 269 C TYR A 19 -3.055 0.090 -4.795 1.00 0.82 C ATOM 270 O TYR A 19 -2.715 -0.708 -3.944 1.00 1.37 O ATOM 271 CB TYR A 19 -0.557 1.033 -5.383 1.00 0.83 C ATOM 272 CG TYR A 19 0.331 0.004 -4.766 1.00 0.88 C ATOM 273 CD1 TYR A 19 0.036 -0.472 -3.524 1.00 1.88 C ATOM 274 CD2 TYR A 19 1.430 -0.457 -5.431 1.00 1.23 C ATOM 275 CE1 TYR A 19 0.824 -1.414 -2.935 1.00 2.76 C ATOM 276 CE2 TYR A 19 2.218 -1.399 -4.839 1.00 1.80 C ATOM 277 CZ TYR A 19 1.926 -1.893 -3.589 1.00 2.58 C ATOM 278 OH TYR A 19 2.706 -2.867 -3.020 1.00 3.50 O ATOM 0 H TYR A 19 -2.426 2.744 -5.395 1.00 0.25 H new ATOM 0 HA TYR A 19 -2.074 -0.120 -6.511 1.00 0.49 H new ATOM 0 HB2 TYR A 19 -0.048 1.395 -6.276 1.00 0.83 H new ATOM 0 HB3 TYR A 19 -0.607 1.868 -4.684 1.00 0.83 H new ATOM 0 HD1 TYR A 19 -0.832 -0.098 -3.001 1.00 1.88 H new ATOM 0 HD2 TYR A 19 1.672 -0.080 -6.414 1.00 1.23 H new ATOM 0 HE1 TYR A 19 0.578 -1.783 -1.950 1.00 2.76 H new ATOM 0 HE2 TYR A 19 3.089 -1.765 -5.362 1.00 1.80 H new ATOM 0 HH TYR A 19 3.600 -2.845 -3.420 1.00 3.50 H new ATOM 288 N CYS A 20 -4.291 0.502 -4.929 1.00 0.64 N ATOM 289 CA CYS A 20 -5.429 0.008 -4.058 1.00 0.96 C ATOM 290 C CYS A 20 -6.675 -0.432 -4.905 1.00 0.40 C ATOM 291 O CYS A 20 -6.525 -1.205 -5.829 1.00 0.50 O ATOM 292 CB CYS A 20 -5.736 1.172 -3.124 1.00 1.53 C ATOM 293 SG CYS A 20 -6.742 2.550 -3.731 1.00 0.98 S ATOM 0 H CYS A 20 -4.578 1.186 -5.629 1.00 0.64 H new ATOM 0 HA CYS A 20 -5.158 -0.890 -3.502 1.00 0.96 H new ATOM 0 HB2 CYS A 20 -6.234 0.764 -2.245 1.00 1.53 H new ATOM 0 HB3 CYS A 20 -4.784 1.584 -2.789 1.00 1.53 H new ATOM 298 N ASN A 21 -7.804 0.112 -4.514 1.00 0.42 N ATOM 299 CA ASN A 21 -9.202 -0.013 -5.031 1.00 0.88 C ATOM 300 C ASN A 21 -9.746 -1.179 -5.911 1.00 1.33 C ATOM 301 O ASN A 21 -9.188 -2.252 -5.851 1.00 0.70 O ATOM 302 CB ASN A 21 -9.402 1.370 -5.695 1.00 1.74 C ATOM 303 CG ASN A 21 -8.699 1.490 -7.036 1.00 1.11 C ATOM 304 OD1 ASN A 21 -8.980 2.381 -7.814 1.00 1.21 O ATOM 305 ND2 ASN A 21 -7.795 0.667 -7.411 1.00 0.63 N ATOM 306 OXT ASN A 21 -10.732 -0.935 -6.597 1.00 2.56 O ATOM 0 H ASN A 21 -7.791 0.746 -3.715 1.00 0.42 H new ATOM 0 HA ASN A 21 -9.805 -0.316 -4.175 1.00 0.88 H new ATOM 0 HB2 ASN A 21 -10.468 1.551 -5.832 1.00 1.74 H new ATOM 0 HB3 ASN A 21 -9.031 2.146 -5.025 1.00 1.74 H new ATOM 0 HD21 ASN A 21 -7.350 0.778 -8.322 1.00 0.63 H new ATOM 0 HD22 ASN A 21 -7.519 -0.101 -6.799 1.00 0.63 H new ATOM 383 N HIS B 5 7.244 1.805 4.431 1.00 0.96 N ATOM 384 CA HIS B 5 7.212 0.458 3.756 1.00 0.61 C ATOM 385 C HIS B 5 5.944 -0.345 4.203 1.00 0.79 C ATOM 386 O HIS B 5 5.558 -0.283 5.360 1.00 0.91 O ATOM 387 CB HIS B 5 8.452 -0.359 4.109 1.00 0.38 C ATOM 388 CG HIS B 5 9.743 0.394 3.878 1.00 0.57 C ATOM 389 ND1 HIS B 5 10.474 0.218 2.846 1.00 0.49 N ATOM 390 CD2 HIS B 5 10.403 1.357 4.606 1.00 1.11 C ATOM 391 CE1 HIS B 5 11.501 1.002 2.907 1.00 0.91 C ATOM 392 NE2 HIS B 5 11.501 1.731 3.989 1.00 1.27 N ATOM 0 HA HIS B 5 7.185 0.630 2.680 1.00 0.61 H new ATOM 0 HB2 HIS B 5 8.396 -0.660 5.155 1.00 0.38 H new ATOM 0 HB3 HIS B 5 8.460 -1.272 3.514 1.00 0.38 H new ATOM 0 HD1 HIS B 5 10.278 -0.439 2.091 1.00 0.49 H new ATOM 0 HD2 HIS B 5 10.065 1.751 5.553 1.00 1.11 H new ATOM 0 HE1 HIS B 5 12.270 1.048 2.150 1.00 0.91 H new ATOM 400 N LEU B 6 5.302 -1.091 3.334 1.00 0.81 N ATOM 401 CA LEU B 6 4.076 -1.845 3.815 1.00 0.90 C ATOM 402 C LEU B 6 3.819 -3.403 3.725 1.00 0.94 C ATOM 403 O LEU B 6 3.336 -3.937 4.704 1.00 0.88 O ATOM 404 CB LEU B 6 2.846 -1.144 3.190 1.00 0.96 C ATOM 405 CG LEU B 6 2.841 0.373 3.414 1.00 0.99 C ATOM 406 CD1 LEU B 6 1.728 1.004 2.577 1.00 1.93 C ATOM 407 CD2 LEU B 6 2.477 0.716 4.848 1.00 0.31 C ATOM 0 H LEU B 6 5.551 -1.215 2.353 1.00 0.81 H new ATOM 0 HA LEU B 6 4.281 -1.797 4.884 1.00 0.90 H new ATOM 0 HB2 LEU B 6 2.824 -1.347 2.119 1.00 0.96 H new ATOM 0 HB3 LEU B 6 1.937 -1.571 3.614 1.00 0.96 H new ATOM 0 HG LEU B 6 3.836 0.735 3.155 1.00 0.99 H new ATOM 0 HD11 LEU B 6 1.722 2.083 2.734 1.00 1.93 H new ATOM 0 HD12 LEU B 6 1.901 0.792 1.522 1.00 1.93 H new ATOM 0 HD13 LEU B 6 0.766 0.588 2.878 1.00 1.93 H new ATOM 0 HD21 LEU B 6 2.482 1.798 4.976 1.00 0.31 H new ATOM 0 HD22 LEU B 6 1.484 0.328 5.074 1.00 0.31 H new ATOM 0 HD23 LEU B 6 3.204 0.268 5.525 1.00 0.31 H new ATOM 419 N CYS B 7 4.083 -4.108 2.641 1.00 1.53 N ATOM 420 CA CYS B 7 3.817 -5.622 2.551 1.00 1.50 C ATOM 421 C CYS B 7 3.476 -6.452 3.828 1.00 0.72 C ATOM 422 O CYS B 7 4.312 -6.913 4.575 1.00 1.30 O ATOM 423 CB CYS B 7 5.011 -6.330 1.855 1.00 2.46 C ATOM 424 SG CYS B 7 5.376 -5.811 0.162 1.00 3.24 S ATOM 0 H CYS B 7 4.479 -3.706 1.791 1.00 1.53 H new ATOM 0 HA CYS B 7 2.879 -5.616 1.995 1.00 1.50 H new ATOM 0 HB2 CYS B 7 5.903 -6.171 2.461 1.00 2.46 H new ATOM 0 HB3 CYS B 7 4.816 -7.402 1.849 1.00 2.46 H new ATOM 429 N GLY B 8 2.195 -6.613 4.009 1.00 1.12 N ATOM 430 CA GLY B 8 1.602 -7.374 5.172 1.00 0.42 C ATOM 431 C GLY B 8 0.513 -6.481 5.754 1.00 0.37 C ATOM 432 O GLY B 8 -0.049 -5.709 4.992 1.00 0.43 O ATOM 0 H GLY B 8 1.494 -6.233 3.373 1.00 1.12 H new ATOM 0 HA2 GLY B 8 1.189 -8.328 4.843 1.00 0.42 H new ATOM 0 HA3 GLY B 8 2.363 -7.597 5.920 1.00 0.42 H new ATOM 436 N SER B 9 0.229 -6.608 7.029 1.00 0.29 N ATOM 437 CA SER B 9 -0.834 -5.745 7.683 1.00 0.28 C ATOM 438 C SER B 9 -0.683 -4.318 7.161 1.00 0.30 C ATOM 439 O SER B 9 -1.478 -3.898 6.353 1.00 0.39 O ATOM 440 CB SER B 9 -0.669 -5.733 9.223 1.00 0.30 C ATOM 441 OG SER B 9 -0.628 -7.126 9.542 1.00 0.50 O ATOM 0 H SER B 9 0.684 -7.272 7.655 1.00 0.29 H new ATOM 0 HA SER B 9 -1.817 -6.150 7.443 1.00 0.28 H new ATOM 0 HB2 SER B 9 0.243 -5.220 9.529 1.00 0.30 H new ATOM 0 HB3 SER B 9 -1.500 -5.228 9.716 1.00 0.30 H new ATOM 0 HG SER B 9 -0.522 -7.237 10.510 1.00 0.50 H new ATOM 447 N HIS B 10 0.344 -3.648 7.617 1.00 0.30 N ATOM 448 CA HIS B 10 0.666 -2.239 7.225 1.00 0.42 C ATOM 449 C HIS B 10 0.098 -1.888 5.833 1.00 0.41 C ATOM 450 O HIS B 10 -0.578 -0.902 5.645 1.00 0.33 O ATOM 451 CB HIS B 10 2.233 -2.098 7.274 1.00 0.74 C ATOM 452 CG HIS B 10 2.653 -0.781 7.930 1.00 0.46 C ATOM 453 ND1 HIS B 10 3.716 -0.095 7.650 1.00 0.70 N ATOM 454 CD2 HIS B 10 2.037 -0.053 8.929 1.00 0.63 C ATOM 455 CE1 HIS B 10 3.760 0.962 8.406 1.00 0.79 C ATOM 456 NE2 HIS B 10 2.735 1.025 9.214 1.00 0.95 N ATOM 0 H HIS B 10 1.009 -4.043 8.282 1.00 0.30 H new ATOM 0 HA HIS B 10 0.200 -1.534 7.913 1.00 0.42 H new ATOM 0 HB2 HIS B 10 2.658 -2.935 7.828 1.00 0.74 H new ATOM 0 HB3 HIS B 10 2.636 -2.148 6.263 1.00 0.74 H new ATOM 0 HD1 HIS B 10 4.410 -0.345 6.946 1.00 0.70 H new ATOM 0 HD2 HIS B 10 1.110 -0.330 9.410 1.00 0.63 H new ATOM 0 HE1 HIS B 10 4.549 1.699 8.370 1.00 0.79 H new ATOM 464 N LEU B 11 0.388 -2.740 4.888 1.00 0.56 N ATOM 465 CA LEU B 11 -0.087 -2.536 3.482 1.00 0.70 C ATOM 466 C LEU B 11 -1.592 -2.764 3.281 1.00 0.68 C ATOM 467 O LEU B 11 -2.336 -1.841 2.977 1.00 0.74 O ATOM 468 CB LEU B 11 0.778 -3.503 2.586 1.00 0.78 C ATOM 469 CG LEU B 11 0.629 -3.177 1.109 1.00 0.92 C ATOM 470 CD1 LEU B 11 1.817 -3.738 0.330 1.00 0.96 C ATOM 471 CD2 LEU B 11 -0.571 -3.931 0.547 1.00 0.95 C ATOM 0 H LEU B 11 0.943 -3.584 5.030 1.00 0.56 H new ATOM 0 HA LEU B 11 0.046 -1.491 3.203 1.00 0.70 H new ATOM 0 HB2 LEU B 11 1.827 -3.425 2.873 1.00 0.78 H new ATOM 0 HB3 LEU B 11 0.474 -4.535 2.764 1.00 0.78 H new ATOM 0 HG LEU B 11 0.540 -2.095 1.015 1.00 0.92 H new ATOM 0 HD11 LEU B 11 1.703 -3.501 -0.728 1.00 0.96 H new ATOM 0 HD12 LEU B 11 2.740 -3.295 0.704 1.00 0.96 H new ATOM 0 HD13 LEU B 11 1.857 -4.820 0.457 1.00 0.96 H new ATOM 0 HD21 LEU B 11 -0.682 -3.700 -0.513 1.00 0.95 H new ATOM 0 HD22 LEU B 11 -0.418 -5.003 0.671 1.00 0.95 H new ATOM 0 HD23 LEU B 11 -1.473 -3.629 1.080 1.00 0.95 H new ATOM 483 N VAL B 12 -2.005 -3.989 3.481 1.00 0.64 N ATOM 484 CA VAL B 12 -3.471 -4.284 3.282 1.00 0.66 C ATOM 485 C VAL B 12 -4.306 -3.268 4.063 1.00 0.66 C ATOM 486 O VAL B 12 -5.249 -2.716 3.550 1.00 0.82 O ATOM 487 CB VAL B 12 -3.776 -5.754 3.739 1.00 0.58 C ATOM 488 CG1 VAL B 12 -2.938 -6.734 2.905 1.00 0.80 C ATOM 489 CG2 VAL B 12 -3.439 -6.016 5.208 1.00 0.52 C ATOM 0 H VAL B 12 -1.422 -4.777 3.763 1.00 0.64 H new ATOM 0 HA VAL B 12 -3.732 -4.197 2.227 1.00 0.66 H new ATOM 0 HB VAL B 12 -4.848 -5.896 3.598 1.00 0.58 H new ATOM 0 HG11 VAL B 12 -3.150 -7.755 3.222 1.00 0.80 H new ATOM 0 HG12 VAL B 12 -3.190 -6.622 1.850 1.00 0.80 H new ATOM 0 HG13 VAL B 12 -1.879 -6.521 3.050 1.00 0.80 H new ATOM 0 HG21 VAL B 12 -3.674 -7.051 5.456 1.00 0.52 H new ATOM 0 HG22 VAL B 12 -2.377 -5.835 5.376 1.00 0.52 H new ATOM 0 HG23 VAL B 12 -4.025 -5.349 5.840 1.00 0.52 H new ATOM 499 N GLU B 13 -3.884 -3.057 5.268 1.00 0.48 N ATOM 500 CA GLU B 13 -4.467 -2.127 6.286 1.00 0.41 C ATOM 501 C GLU B 13 -4.468 -0.715 5.631 1.00 0.41 C ATOM 502 O GLU B 13 -5.492 -0.134 5.304 1.00 0.46 O ATOM 503 CB GLU B 13 -3.501 -2.431 7.433 1.00 0.64 C ATOM 504 CG GLU B 13 -3.853 -2.011 8.843 1.00 0.41 C ATOM 505 CD GLU B 13 -2.898 -2.792 9.762 1.00 0.91 C ATOM 506 OE1 GLU B 13 -1.703 -2.571 9.658 1.00 1.52 O ATOM 507 OE2 GLU B 13 -3.424 -3.589 10.510 1.00 1.05 O ATOM 0 H GLU B 13 -3.066 -3.547 5.631 1.00 0.48 H new ATOM 0 HA GLU B 13 -5.494 -2.215 6.640 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -3.340 -3.509 7.445 1.00 0.64 H new ATOM 0 HB3 GLU B 13 -2.546 -1.969 7.185 1.00 0.64 H new ATOM 0 HG2 GLU B 13 -3.730 -0.936 8.973 1.00 0.41 H new ATOM 0 HG3 GLU B 13 -4.893 -2.243 9.072 1.00 0.41 H new ATOM 514 N ALA B 14 -3.293 -0.188 5.443 1.00 0.37 N ATOM 515 CA ALA B 14 -3.117 1.158 4.811 1.00 0.42 C ATOM 516 C ALA B 14 -4.186 1.452 3.761 1.00 0.60 C ATOM 517 O ALA B 14 -4.909 2.425 3.779 1.00 0.51 O ATOM 518 CB ALA B 14 -1.784 1.190 4.137 1.00 0.50 C ATOM 0 H ALA B 14 -2.419 -0.643 5.707 1.00 0.37 H new ATOM 0 HA ALA B 14 -3.199 1.909 5.597 1.00 0.42 H new ATOM 0 HB1 ALA B 14 -1.636 2.163 3.670 1.00 0.50 H new ATOM 0 HB2 ALA B 14 -0.999 1.018 4.874 1.00 0.50 H new ATOM 0 HB3 ALA B 14 -1.743 0.412 3.375 1.00 0.50 H new ATOM 524 N LEU B 15 -4.228 0.519 2.860 1.00 0.87 N ATOM 525 CA LEU B 15 -5.164 0.588 1.742 1.00 1.02 C ATOM 526 C LEU B 15 -6.571 0.459 2.289 1.00 1.06 C ATOM 527 O LEU B 15 -7.342 1.368 2.115 1.00 1.15 O ATOM 528 CB LEU B 15 -4.651 -0.512 0.825 1.00 1.05 C ATOM 529 CG LEU B 15 -3.268 -0.024 0.303 1.00 0.74 C ATOM 530 CD1 LEU B 15 -2.478 -1.217 -0.049 1.00 0.30 C ATOM 531 CD2 LEU B 15 -3.496 0.681 -1.006 1.00 1.28 C ATOM 0 H LEU B 15 -3.630 -0.307 2.863 1.00 0.87 H new ATOM 0 HA LEU B 15 -5.218 1.516 1.173 1.00 1.02 H new ATOM 0 HB2 LEU B 15 -4.555 -1.455 1.363 1.00 1.05 H new ATOM 0 HB3 LEU B 15 -5.341 -0.685 -0.001 1.00 1.05 H new ATOM 0 HG LEU B 15 -2.783 0.606 1.048 1.00 0.74 H new ATOM 0 HD11 LEU B 15 -1.500 -0.910 -0.420 1.00 0.30 H new ATOM 0 HD12 LEU B 15 -2.351 -1.843 0.834 1.00 0.30 H new ATOM 0 HD13 LEU B 15 -2.998 -1.782 -0.823 1.00 0.30 H new ATOM 0 HD21 LEU B 15 -2.543 1.036 -1.399 1.00 1.28 H new ATOM 0 HD22 LEU B 15 -3.947 -0.010 -1.718 1.00 1.28 H new ATOM 0 HD23 LEU B 15 -4.163 1.529 -0.851 1.00 1.28 H new ATOM 543 N TYR B 16 -6.885 -0.627 2.922 1.00 1.04 N ATOM 544 CA TYR B 16 -8.232 -0.893 3.535 1.00 1.11 C ATOM 545 C TYR B 16 -8.947 0.390 3.988 1.00 1.03 C ATOM 546 O TYR B 16 -10.126 0.629 3.825 1.00 1.21 O ATOM 547 CB TYR B 16 -8.048 -1.750 4.770 1.00 1.10 C ATOM 548 CG TYR B 16 -7.790 -3.223 4.614 1.00 1.07 C ATOM 549 CD1 TYR B 16 -7.919 -3.912 3.443 1.00 1.23 C ATOM 550 CD2 TYR B 16 -7.388 -3.880 5.749 1.00 2.05 C ATOM 551 CE1 TYR B 16 -7.642 -5.256 3.417 1.00 2.30 C ATOM 552 CE2 TYR B 16 -7.113 -5.218 5.722 1.00 2.95 C ATOM 553 CZ TYR B 16 -7.239 -5.919 4.553 1.00 3.08 C ATOM 554 OH TYR B 16 -6.967 -7.266 4.521 1.00 4.19 O ATOM 0 H TYR B 16 -6.227 -1.395 3.053 1.00 1.04 H new ATOM 0 HA TYR B 16 -8.835 -1.380 2.768 1.00 1.11 H new ATOM 0 HB2 TYR B 16 -7.218 -1.331 5.338 1.00 1.10 H new ATOM 0 HB3 TYR B 16 -8.943 -1.638 5.383 1.00 1.10 H new ATOM 0 HD1 TYR B 16 -8.236 -3.404 2.544 1.00 1.23 H new ATOM 0 HD2 TYR B 16 -7.288 -3.333 6.675 1.00 2.05 H new ATOM 0 HE1 TYR B 16 -7.742 -5.802 2.490 1.00 2.30 H new ATOM 0 HE2 TYR B 16 -6.796 -5.723 6.623 1.00 2.95 H new ATOM 0 HH TYR B 16 -6.695 -7.566 5.413 1.00 4.19 H new ATOM 564 N LEU B 17 -8.122 1.185 4.579 1.00 0.75 N ATOM 565 CA LEU B 17 -8.594 2.494 5.118 1.00 0.63 C ATOM 566 C LEU B 17 -8.464 3.689 4.233 1.00 0.63 C ATOM 567 O LEU B 17 -9.415 4.407 4.014 1.00 0.65 O ATOM 568 CB LEU B 17 -7.835 2.888 6.391 1.00 0.47 C ATOM 569 CG LEU B 17 -7.291 1.704 7.073 1.00 0.74 C ATOM 570 CD1 LEU B 17 -6.395 2.137 8.226 1.00 0.80 C ATOM 571 CD2 LEU B 17 -8.410 0.824 7.634 1.00 1.58 C ATOM 0 H LEU B 17 -7.130 0.993 4.719 1.00 0.75 H new ATOM 0 HA LEU B 17 -9.653 2.281 5.264 1.00 0.63 H new ATOM 0 HB2 LEU B 17 -7.023 3.570 6.137 1.00 0.47 H new ATOM 0 HB3 LEU B 17 -8.503 3.424 7.065 1.00 0.47 H new ATOM 0 HG LEU B 17 -6.721 1.133 6.340 1.00 0.74 H new ATOM 0 HD11 LEU B 17 -5.995 1.255 8.727 1.00 0.80 H new ATOM 0 HD12 LEU B 17 -5.572 2.740 7.841 1.00 0.80 H new ATOM 0 HD13 LEU B 17 -6.975 2.726 8.936 1.00 0.80 H new ATOM 0 HD21 LEU B 17 -7.976 -0.043 8.132 1.00 1.58 H new ATOM 0 HD22 LEU B 17 -8.999 1.397 8.350 1.00 1.58 H new ATOM 0 HD23 LEU B 17 -9.053 0.490 6.820 1.00 1.58 H new ATOM 583 N VAL B 18 -7.281 3.882 3.738 1.00 0.61 N ATOM 584 CA VAL B 18 -7.124 5.064 2.885 1.00 0.62 C ATOM 585 C VAL B 18 -7.947 4.995 1.570 1.00 0.59 C ATOM 586 O VAL B 18 -8.357 5.979 0.990 1.00 0.40 O ATOM 587 CB VAL B 18 -5.597 5.249 2.604 1.00 0.62 C ATOM 588 CG1 VAL B 18 -5.379 6.488 1.714 1.00 0.64 C ATOM 589 CG2 VAL B 18 -4.875 5.558 3.934 1.00 0.71 C ATOM 0 H VAL B 18 -6.456 3.300 3.881 1.00 0.61 H new ATOM 0 HA VAL B 18 -7.526 5.930 3.411 1.00 0.62 H new ATOM 0 HB VAL B 18 -5.221 4.343 2.130 1.00 0.62 H new ATOM 0 HG11 VAL B 18 -4.314 6.614 1.520 1.00 0.64 H new ATOM 0 HG12 VAL B 18 -5.906 6.355 0.769 1.00 0.64 H new ATOM 0 HG13 VAL B 18 -5.762 7.373 2.222 1.00 0.64 H new ATOM 0 HG21 VAL B 18 -3.809 5.689 3.748 1.00 0.71 H new ATOM 0 HG22 VAL B 18 -5.283 6.472 4.365 1.00 0.71 H new ATOM 0 HG23 VAL B 18 -5.023 4.731 4.629 1.00 0.71 H new ATOM 599 N CYS B 19 -8.135 3.773 1.169 1.00 0.79 N ATOM 600 CA CYS B 19 -8.888 3.376 -0.066 1.00 0.83 C ATOM 601 C CYS B 19 -9.955 2.242 0.045 1.00 1.15 C ATOM 602 O CYS B 19 -10.945 2.287 -0.648 1.00 1.59 O ATOM 603 CB CYS B 19 -7.836 2.990 -1.067 1.00 1.13 C ATOM 604 SG CYS B 19 -8.421 2.330 -2.640 1.00 1.84 S ATOM 0 H CYS B 19 -7.771 2.971 1.684 1.00 0.79 H new ATOM 0 HA CYS B 19 -9.506 4.232 -0.338 1.00 0.83 H new ATOM 0 HB2 CYS B 19 -7.223 3.868 -1.273 1.00 1.13 H new ATOM 0 HB3 CYS B 19 -7.184 2.247 -0.607 1.00 1.13 H new ATOM 609 N GLY B 20 -9.761 1.253 0.890 1.00 1.03 N ATOM 610 CA GLY B 20 -10.734 0.081 1.071 1.00 1.35 C ATOM 611 C GLY B 20 -12.175 0.413 0.765 1.00 1.30 C ATOM 612 O GLY B 20 -12.826 -0.248 -0.012 1.00 1.48 O ATOM 0 H GLY B 20 -8.940 1.194 1.492 1.00 1.03 H new ATOM 0 HA2 GLY B 20 -10.418 -0.740 0.427 1.00 1.35 H new ATOM 0 HA3 GLY B 20 -10.667 -0.276 2.099 1.00 1.35 H new ATOM 616 N GLU B 21 -12.601 1.440 1.435 1.00 1.19 N ATOM 617 CA GLU B 21 -13.986 1.997 1.312 1.00 1.31 C ATOM 618 C GLU B 21 -14.555 1.925 -0.159 1.00 1.17 C ATOM 619 O GLU B 21 -15.742 1.820 -0.401 1.00 1.31 O ATOM 620 CB GLU B 21 -13.841 3.432 1.900 1.00 1.26 C ATOM 621 CG GLU B 21 -15.253 4.116 1.872 1.00 1.88 C ATOM 622 CD GLU B 21 -15.233 5.514 2.469 1.00 2.70 C ATOM 623 OE1 GLU B 21 -14.660 6.364 1.815 1.00 3.29 O ATOM 624 OE2 GLU B 21 -15.796 5.632 3.541 1.00 3.06 O ATOM 0 H GLU B 21 -12.018 1.947 2.100 1.00 1.19 H new ATOM 0 HA GLU B 21 -14.738 1.421 1.852 1.00 1.31 H new ATOM 0 HB2 GLU B 21 -13.459 3.388 2.920 1.00 1.26 H new ATOM 0 HB3 GLU B 21 -13.126 4.012 1.317 1.00 1.26 H new ATOM 0 HG2 GLU B 21 -15.608 4.169 0.843 1.00 1.88 H new ATOM 0 HG3 GLU B 21 -15.963 3.499 2.423 1.00 1.88 H new ATOM 631 N ARG B 22 -13.650 1.974 -1.103 1.00 1.10 N ATOM 632 CA ARG B 22 -13.945 1.918 -2.573 1.00 1.03 C ATOM 633 C ARG B 22 -13.739 0.495 -3.191 1.00 1.01 C ATOM 634 O ARG B 22 -14.700 -0.051 -3.702 1.00 1.02 O ATOM 635 CB ARG B 22 -13.012 2.977 -3.231 1.00 0.96 C ATOM 636 CG ARG B 22 -13.283 3.233 -4.759 1.00 1.55 C ATOM 637 CD ARG B 22 -13.178 1.942 -5.603 1.00 2.11 C ATOM 638 NE ARG B 22 -13.056 2.363 -7.052 1.00 3.27 N ATOM 639 CZ ARG B 22 -11.939 2.279 -7.643 1.00 3.08 C ATOM 640 NH1 ARG B 22 -11.414 1.166 -7.837 1.00 3.16 N ATOM 641 NH2 ARG B 22 -11.385 3.336 -8.008 1.00 3.26 N ATOM 0 H ARG B 22 -12.654 2.056 -0.900 1.00 1.10 H new ATOM 0 HA ARG B 22 -14.997 2.136 -2.757 1.00 1.03 H new ATOM 0 HB2 ARG B 22 -13.119 3.919 -2.694 1.00 0.96 H new ATOM 0 HB3 ARG B 22 -11.978 2.656 -3.108 1.00 0.96 H new ATOM 0 HG2 ARG B 22 -14.277 3.663 -4.881 1.00 1.55 H new ATOM 0 HG3 ARG B 22 -12.569 3.967 -5.133 1.00 1.55 H new ATOM 0 HD2 ARG B 22 -12.312 1.353 -5.299 1.00 2.11 H new ATOM 0 HD3 ARG B 22 -14.057 1.315 -5.457 1.00 2.11 H new ATOM 0 HE ARG B 22 -13.873 2.714 -7.552 1.00 3.27 H new ATOM 0 HH11 ARG B 22 -11.884 0.318 -7.519 1.00 3.16 H new ATOM 0 HH12 ARG B 22 -10.514 1.103 -8.313 1.00 3.16 H new ATOM 0 HH21 ARG B 22 -11.832 4.235 -7.828 1.00 3.26 H new ATOM 0 HH22 ARG B 22 -10.485 3.301 -8.486 1.00 3.26 H new ATOM 655 N GLY B 23 -12.565 -0.107 -3.192 1.00 1.00 N ATOM 656 CA GLY B 23 -12.440 -1.474 -3.801 1.00 1.01 C ATOM 657 C GLY B 23 -11.229 -2.091 -3.167 1.00 1.00 C ATOM 658 O GLY B 23 -10.597 -1.459 -2.335 1.00 1.71 O ATOM 0 H GLY B 23 -11.705 0.282 -2.805 1.00 1.00 H new ATOM 0 HA2 GLY B 23 -13.331 -2.072 -3.608 1.00 1.01 H new ATOM 0 HA3 GLY B 23 -12.327 -1.412 -4.883 1.00 1.01 H new ATOM 662 N PHE B 24 -10.913 -3.292 -3.529 1.00 0.76 N ATOM 663 CA PHE B 24 -9.708 -3.868 -2.892 1.00 0.77 C ATOM 664 C PHE B 24 -8.999 -4.969 -3.738 1.00 1.20 C ATOM 665 O PHE B 24 -9.596 -5.649 -4.549 1.00 2.20 O ATOM 666 CB PHE B 24 -10.111 -4.440 -1.506 1.00 1.06 C ATOM 667 CG PHE B 24 -8.828 -4.219 -0.733 1.00 1.04 C ATOM 668 CD1 PHE B 24 -8.525 -2.925 -0.381 1.00 1.61 C ATOM 669 CD2 PHE B 24 -7.958 -5.236 -0.440 1.00 2.38 C ATOM 670 CE1 PHE B 24 -7.360 -2.637 0.254 1.00 1.58 C ATOM 671 CE2 PHE B 24 -6.778 -4.951 0.202 1.00 2.36 C ATOM 672 CZ PHE B 24 -6.492 -3.649 0.541 1.00 0.96 C ATOM 0 H PHE B 24 -11.406 -3.877 -4.203 1.00 0.76 H new ATOM 0 HA PHE B 24 -8.980 -3.062 -2.797 1.00 0.77 H new ATOM 0 HB2 PHE B 24 -10.956 -3.909 -1.068 1.00 1.06 H new ATOM 0 HB3 PHE B 24 -10.388 -5.493 -1.557 1.00 1.06 H new ATOM 0 HD1 PHE B 24 -9.220 -2.131 -0.612 1.00 1.61 H new ATOM 0 HD2 PHE B 24 -8.198 -6.253 -0.712 1.00 2.38 H new ATOM 0 HE1 PHE B 24 -7.124 -1.620 0.528 1.00 1.58 H new ATOM 0 HE2 PHE B 24 -6.081 -5.742 0.438 1.00 2.36 H new ATOM 0 HZ PHE B 24 -5.563 -3.424 1.044 1.00 0.96 H new ATOM 682 N TYR B 25 -7.734 -5.127 -3.478 1.00 0.59 N ATOM 683 CA TYR B 25 -6.869 -6.126 -4.185 1.00 0.96 C ATOM 684 C TYR B 25 -6.148 -7.154 -3.257 1.00 0.65 C ATOM 685 O TYR B 25 -6.236 -7.110 -2.044 1.00 1.29 O ATOM 686 CB TYR B 25 -5.890 -5.256 -5.008 1.00 1.33 C ATOM 687 CG TYR B 25 -4.798 -4.567 -4.162 1.00 1.51 C ATOM 688 CD1 TYR B 25 -4.887 -4.345 -2.789 1.00 0.72 C ATOM 689 CD2 TYR B 25 -3.669 -4.140 -4.825 1.00 2.71 C ATOM 690 CE1 TYR B 25 -3.863 -3.710 -2.109 1.00 0.89 C ATOM 691 CE2 TYR B 25 -2.662 -3.510 -4.132 1.00 3.02 C ATOM 692 CZ TYR B 25 -2.763 -3.304 -2.804 1.00 2.10 C ATOM 693 OH TYR B 25 -1.705 -2.666 -2.235 1.00 2.52 O ATOM 0 H TYR B 25 -7.237 -4.582 -2.773 1.00 0.59 H new ATOM 0 HA TYR B 25 -7.471 -6.790 -4.806 1.00 0.96 H new ATOM 0 HB2 TYR B 25 -5.411 -5.881 -5.762 1.00 1.33 H new ATOM 0 HB3 TYR B 25 -6.458 -4.493 -5.540 1.00 1.33 H new ATOM 0 HD1 TYR B 25 -5.764 -4.672 -2.250 1.00 0.72 H new ATOM 0 HD2 TYR B 25 -3.574 -4.300 -5.889 1.00 2.71 H new ATOM 0 HE1 TYR B 25 -3.934 -3.539 -1.045 1.00 0.89 H new ATOM 0 HE2 TYR B 25 -1.780 -3.176 -4.658 1.00 3.02 H new ATOM 0 HH TYR B 25 -1.213 -2.171 -2.923 1.00 2.52 H new ATOM 703 N THR B 26 -5.431 -8.064 -3.848 1.00 1.57 N ATOM 704 CA THR B 26 -4.679 -9.135 -3.069 1.00 1.45 C ATOM 705 C THR B 26 -3.129 -9.082 -3.185 1.00 1.22 C ATOM 706 O THR B 26 -2.495 -9.989 -3.695 1.00 1.35 O ATOM 707 CB THR B 26 -5.201 -10.489 -3.559 1.00 1.82 C ATOM 708 OG1 THR B 26 -4.903 -10.468 -4.943 1.00 2.22 O ATOM 709 CG2 THR B 26 -6.718 -10.482 -3.622 1.00 1.84 C ATOM 0 H THR B 26 -5.320 -8.128 -4.860 1.00 1.57 H new ATOM 0 HA THR B 26 -4.869 -8.963 -2.009 1.00 1.45 H new ATOM 0 HB THR B 26 -4.803 -11.292 -2.938 1.00 1.82 H new ATOM 0 HG1 THR B 26 -3.931 -10.452 -5.068 1.00 2.22 H new ATOM 0 HG21 THR B 26 -7.072 -11.452 -3.972 1.00 1.84 H new ATOM 0 HG22 THR B 26 -7.122 -10.285 -2.629 1.00 1.84 H new ATOM 0 HG23 THR B 26 -7.050 -9.705 -4.310 1.00 1.84 H new ATOM 717 N PRO B 27 -2.549 -8.009 -2.699 1.00 1.00 N ATOM 718 CA PRO B 27 -1.159 -7.573 -3.069 1.00 1.08 C ATOM 719 C PRO B 27 0.033 -8.546 -2.835 1.00 1.08 C ATOM 720 O PRO B 27 0.511 -9.158 -3.768 1.00 2.34 O ATOM 721 CB PRO B 27 -1.029 -6.236 -2.300 1.00 1.06 C ATOM 722 CG PRO B 27 -1.961 -6.450 -1.074 1.00 0.56 C ATOM 723 CD PRO B 27 -3.185 -7.093 -1.711 1.00 0.91 C ATOM 0 HA PRO B 27 -1.068 -7.511 -4.153 1.00 1.08 H new ATOM 0 HB2 PRO B 27 -0.000 -6.043 -1.997 1.00 1.06 H new ATOM 0 HB3 PRO B 27 -1.347 -5.388 -2.907 1.00 1.06 H new ATOM 0 HG2 PRO B 27 -1.505 -7.096 -0.324 1.00 0.56 H new ATOM 0 HG3 PRO B 27 -2.206 -5.510 -0.579 1.00 0.56 H new ATOM 0 HD2 PRO B 27 -3.793 -7.631 -0.983 1.00 0.91 H new ATOM 0 HD3 PRO B 27 -3.834 -6.359 -2.189 1.00 0.91 H new ATOM 731 N LYS B 28 0.454 -8.660 -1.597 1.00 0.90 N ATOM 732 CA LYS B 28 1.583 -9.500 -1.046 1.00 1.34 C ATOM 733 C LYS B 28 2.790 -9.959 -1.920 1.00 0.87 C ATOM 734 O LYS B 28 2.680 -10.378 -3.056 1.00 0.77 O ATOM 735 CB LYS B 28 0.980 -10.803 -0.352 1.00 2.30 C ATOM 736 CG LYS B 28 0.721 -11.982 -1.315 1.00 1.82 C ATOM 737 CD LYS B 28 -0.539 -11.675 -2.135 1.00 1.32 C ATOM 738 CE LYS B 28 -0.459 -12.272 -3.536 1.00 0.77 C ATOM 739 NZ LYS B 28 0.692 -11.583 -4.182 1.00 0.25 N ATOM 0 H LYS B 28 -0.003 -8.134 -0.852 1.00 0.90 H new ATOM 0 HA LYS B 28 2.050 -8.761 -0.395 1.00 1.34 H new ATOM 0 HB2 LYS B 28 1.665 -11.133 0.429 1.00 2.30 H new ATOM 0 HB3 LYS B 28 0.043 -10.538 0.137 1.00 2.30 H new ATOM 0 HG2 LYS B 28 1.576 -12.126 -1.975 1.00 1.82 H new ATOM 0 HG3 LYS B 28 0.591 -12.908 -0.754 1.00 1.82 H new ATOM 0 HD2 LYS B 28 -1.414 -12.071 -1.620 1.00 1.32 H new ATOM 0 HD3 LYS B 28 -0.673 -10.596 -2.206 1.00 1.32 H new ATOM 0 HE2 LYS B 28 -0.303 -13.350 -3.498 1.00 0.77 H new ATOM 0 HE3 LYS B 28 -1.382 -12.103 -4.091 1.00 0.77 H new ATOM 0 HZ1 LYS B 28 0.380 -11.148 -5.074 1.00 0.25 H new ATOM 0 HZ2 LYS B 28 1.056 -10.845 -3.546 1.00 0.25 H new ATOM 0 HZ3 LYS B 28 1.444 -12.274 -4.378 1.00 0.25 H new ATOM 753 N THR B 29 3.892 -9.827 -1.263 1.00 1.52 N ATOM 754 CA THR B 29 5.245 -10.172 -1.773 1.00 1.64 C ATOM 755 C THR B 29 5.542 -11.638 -1.408 1.00 2.97 C ATOM 756 O THR B 29 6.274 -12.235 -2.176 1.00 3.39 O ATOM 757 CB THR B 29 6.343 -9.230 -1.139 1.00 1.83 C ATOM 758 OG1 THR B 29 7.581 -9.693 -1.647 1.00 2.50 O ATOM 759 CG2 THR B 29 6.599 -9.477 0.326 1.00 2.24 C ATOM 760 OXT THR B 29 5.026 -12.069 -0.389 1.00 3.76 O ATOM 0 H THR B 29 3.913 -9.463 -0.311 1.00 1.52 H new ATOM 0 HA THR B 29 5.269 -10.036 -2.854 1.00 1.64 H new ATOM 0 HB THR B 29 6.015 -8.210 -1.338 1.00 1.83 H new ATOM 0 HG1 THR B 29 8.308 -9.143 -1.288 1.00 2.50 H new ATOM 0 HG21 THR B 29 7.366 -8.789 0.682 1.00 2.24 H new ATOM 0 HG22 THR B 29 5.679 -9.318 0.888 1.00 2.24 H new ATOM 0 HG23 THR B 29 6.938 -10.503 0.468 1.00 2.24 H new