USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 200 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 22 HIS : no HD1:sc= -1.06! C(o=-0.92!,f=-7.4!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.147 USER MOD Set 2.1: A 12 CYS SG : rot -164:sc= -0.956 USER MOD Set 2.2: A 14 THR OG1 : rot -174:sc= 0.121 USER MOD Set 2.3: A 17 CYS SG : rot 80:sc= -2.8! USER MOD Set 2.4: A 30 HIS : no HE2:sc= -1.17 K(o=-5.5,f=-6.7) USER MOD Set 2.5: A 36 CYS SG : rot -38:sc= -0.711 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.16 (180deg=0.886) USER MOD Single : A 20 SER OG : rot 92:sc= 1.24 USER MOD Single : A 26 ASN : amide:sc= -0.0864 X(o=-0.086,f=-7.4e-05) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0952 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -3.870 -8.093 -9.337 1.00 0.00 N ATOM 16 CA LEU A 10 -4.690 -9.210 -8.898 1.00 0.00 C ATOM 17 C LEU A 10 -4.292 -9.667 -7.496 1.00 0.00 C ATOM 18 O LEU A 10 -5.108 -10.230 -6.765 1.00 0.00 O ATOM 19 CB LEU A 10 -4.560 -10.379 -9.877 1.00 0.00 C ATOM 20 CG LEU A 10 -4.942 -10.063 -11.322 1.00 0.00 C ATOM 21 CD1 LEU A 10 -4.609 -11.241 -12.224 1.00 0.00 C ATOM 22 CD2 LEU A 10 -6.422 -9.708 -11.424 1.00 0.00 C ATOM 0 HA LEU A 10 -5.727 -8.874 -8.871 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.529 -10.734 -9.860 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.185 -11.199 -9.524 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.364 -9.200 -11.652 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.886 -11.003 -13.251 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.540 -11.446 -12.175 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.162 -12.120 -11.894 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.672 -9.487 -12.461 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.023 -10.549 -11.077 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.630 -8.834 -10.806 1.00 0.00 H new ATOM 34 N LYS A 11 -3.040 -9.408 -7.123 1.00 0.00 N ATOM 35 CA LYS A 11 -2.523 -9.801 -5.814 1.00 0.00 C ATOM 36 C LYS A 11 -1.217 -9.064 -5.532 1.00 0.00 C ATOM 37 O LYS A 11 -0.560 -8.598 -6.458 1.00 0.00 O ATOM 38 CB LYS A 11 -2.293 -11.319 -5.781 1.00 0.00 C ATOM 39 CG LYS A 11 -2.452 -11.955 -4.404 1.00 0.00 C ATOM 40 CD LYS A 11 -1.139 -11.990 -3.636 1.00 0.00 C ATOM 41 CE LYS A 11 -0.151 -12.980 -4.241 1.00 0.00 C ATOM 42 NZ LYS A 11 1.173 -12.916 -3.572 1.00 0.00 N ATOM 0 H LYS A 11 -2.362 -8.925 -7.713 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.250 -9.537 -5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.992 -11.794 -6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.289 -11.529 -6.150 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.192 -11.397 -3.831 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.834 -12.970 -4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.696 -10.994 -3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.333 -12.260 -2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.552 -13.990 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.032 -12.771 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.718 -13.773 -3.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.691 -12.078 -3.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.039 -12.852 -2.543 1.00 0.00 H new ATOM 56 N CYS A 12 -0.856 -8.947 -4.260 1.00 0.00 N ATOM 57 CA CYS A 12 0.379 -8.277 -3.870 1.00 0.00 C ATOM 58 C CYS A 12 1.580 -8.966 -4.511 1.00 0.00 C ATOM 59 O CYS A 12 1.614 -10.194 -4.604 1.00 0.00 O ATOM 60 CB CYS A 12 0.519 -8.288 -2.347 1.00 0.00 C ATOM 61 SG CYS A 12 -1.021 -7.922 -1.476 1.00 0.00 S ATOM 0 H CYS A 12 -1.403 -9.309 -3.479 1.00 0.00 H new ATOM 0 HA CYS A 12 0.343 -7.244 -4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.882 -9.266 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.274 -7.558 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.759 -7.620 -0.239 1.00 0.00 H new ATOM 67 N PRO A 13 2.581 -8.187 -4.950 1.00 0.00 N ATOM 68 CA PRO A 13 3.784 -8.727 -5.595 1.00 0.00 C ATOM 69 C PRO A 13 4.640 -9.552 -4.639 1.00 0.00 C ATOM 70 O PRO A 13 5.556 -10.258 -5.061 1.00 0.00 O ATOM 71 CB PRO A 13 4.539 -7.475 -6.056 1.00 0.00 C ATOM 72 CG PRO A 13 4.050 -6.381 -5.169 1.00 0.00 C ATOM 73 CD PRO A 13 2.620 -6.717 -4.853 1.00 0.00 C ATOM 0 HA PRO A 13 3.536 -9.410 -6.407 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.617 -7.607 -5.962 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.335 -7.255 -7.104 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.647 -6.319 -4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.124 -5.413 -5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.338 -6.373 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.933 -6.250 -5.559 1.00 0.00 H new ATOM 81 N THR A 14 4.336 -9.463 -3.353 1.00 0.00 N ATOM 82 CA THR A 14 5.065 -10.203 -2.347 1.00 0.00 C ATOM 83 C THR A 14 4.555 -11.644 -2.269 1.00 0.00 C ATOM 84 O THR A 14 3.384 -11.877 -1.960 1.00 0.00 O ATOM 85 CB THR A 14 4.916 -9.527 -0.976 1.00 0.00 C ATOM 86 OG1 THR A 14 3.923 -8.492 -1.061 1.00 0.00 O ATOM 87 CG2 THR A 14 6.240 -8.937 -0.509 1.00 0.00 C ATOM 0 H THR A 14 3.584 -8.881 -2.985 1.00 0.00 H new ATOM 0 HA THR A 14 6.118 -10.215 -2.627 1.00 0.00 H new ATOM 0 HB THR A 14 4.606 -10.278 -0.250 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.889 -8.001 -0.213 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.105 -8.465 0.464 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.983 -9.730 -0.427 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.581 -8.193 -1.229 1.00 0.00 H new ATOM 95 N PRO A 15 5.424 -12.624 -2.570 1.00 0.00 N ATOM 96 CA PRO A 15 5.068 -14.048 -2.537 1.00 0.00 C ATOM 97 C PRO A 15 4.448 -14.473 -1.209 1.00 0.00 C ATOM 98 O PRO A 15 3.413 -15.137 -1.178 1.00 0.00 O ATOM 99 CB PRO A 15 6.409 -14.757 -2.738 1.00 0.00 C ATOM 100 CG PRO A 15 7.258 -13.774 -3.463 1.00 0.00 C ATOM 101 CD PRO A 15 6.821 -12.416 -2.991 1.00 0.00 C ATOM 0 HA PRO A 15 4.318 -14.288 -3.291 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.855 -15.036 -1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.288 -15.675 -3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.314 -13.939 -3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.132 -13.871 -4.541 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.439 -12.061 -2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.893 -11.674 -3.786 1.00 0.00 H new ATOM 109 N GLY A 16 5.071 -14.062 -0.113 1.00 0.00 N ATOM 110 CA GLY A 16 4.576 -14.432 1.201 1.00 0.00 C ATOM 111 C GLY A 16 3.457 -13.542 1.708 1.00 0.00 C ATOM 112 O GLY A 16 3.123 -13.587 2.892 1.00 0.00 O ATOM 0 H GLY A 16 5.909 -13.480 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.221 -15.462 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.402 -14.402 1.912 1.00 0.00 H new ATOM 116 N CYS A 17 2.867 -12.743 0.832 1.00 0.00 N ATOM 117 CA CYS A 17 1.782 -11.863 1.232 1.00 0.00 C ATOM 118 C CYS A 17 0.506 -12.198 0.474 1.00 0.00 C ATOM 119 O CYS A 17 0.498 -12.285 -0.756 1.00 0.00 O ATOM 120 CB CYS A 17 2.160 -10.404 1.004 1.00 0.00 C ATOM 121 SG CYS A 17 0.962 -9.215 1.657 1.00 0.00 S ATOM 0 H CYS A 17 3.120 -12.686 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 17 1.602 -12.014 2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.130 -10.216 1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.277 -10.234 -0.066 1.00 0.00 H new ATOM 0 HG CYS A 17 1.139 -9.079 2.938 1.00 0.00 H new ATOM 127 N ASP A 18 -0.565 -12.397 1.230 1.00 0.00 N ATOM 128 CA ASP A 18 -1.865 -12.713 0.666 1.00 0.00 C ATOM 129 C ASP A 18 -2.590 -11.444 0.249 1.00 0.00 C ATOM 130 O ASP A 18 -3.199 -11.393 -0.820 1.00 0.00 O ATOM 131 CB ASP A 18 -2.712 -13.498 1.674 1.00 0.00 C ATOM 132 CG ASP A 18 -2.859 -12.781 3.002 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.838 -12.582 3.700 1.00 0.00 O ATOM 134 OD2 ASP A 18 -3.995 -12.407 3.350 1.00 0.00 O ATOM 0 H ASP A 18 -0.555 -12.344 2.249 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.711 -13.332 -0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.701 -13.676 1.251 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.257 -14.474 1.842 1.00 0.00 H new ATOM 139 N GLY A 19 -2.532 -10.423 1.095 1.00 0.00 N ATOM 140 CA GLY A 19 -3.182 -9.168 0.780 1.00 0.00 C ATOM 141 C GLY A 19 -4.256 -8.783 1.779 1.00 0.00 C ATOM 142 O GLY A 19 -4.672 -7.624 1.822 1.00 0.00 O ATOM 0 H GLY A 19 -2.047 -10.443 1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.432 -8.378 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.626 -9.236 -0.213 1.00 0.00 H new ATOM 146 N SER A 20 -4.712 -9.742 2.575 1.00 0.00 N ATOM 147 CA SER A 20 -5.748 -9.473 3.567 1.00 0.00 C ATOM 148 C SER A 20 -5.125 -9.052 4.892 1.00 0.00 C ATOM 149 O SER A 20 -4.593 -9.881 5.634 1.00 0.00 O ATOM 150 CB SER A 20 -6.633 -10.703 3.773 1.00 0.00 C ATOM 151 OG SER A 20 -6.415 -11.663 2.751 1.00 0.00 O ATOM 0 H SER A 20 -4.384 -10.708 2.555 1.00 0.00 H new ATOM 0 HA SER A 20 -6.367 -8.657 3.195 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.423 -11.148 4.746 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.681 -10.404 3.779 1.00 0.00 H new ATOM 0 HG SER A 20 -5.727 -12.298 3.040 1.00 0.00 H new ATOM 157 N GLY A 21 -5.185 -7.761 5.179 1.00 0.00 N ATOM 158 CA GLY A 21 -4.627 -7.245 6.407 1.00 0.00 C ATOM 159 C GLY A 21 -3.849 -5.972 6.180 1.00 0.00 C ATOM 160 O GLY A 21 -3.799 -5.466 5.056 1.00 0.00 O ATOM 0 H GLY A 21 -5.614 -7.058 4.577 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.430 -7.058 7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.974 -7.995 6.852 1.00 0.00 H new ATOM 164 N HIS A 22 -3.241 -5.454 7.239 1.00 0.00 N ATOM 165 CA HIS A 22 -2.460 -4.232 7.149 1.00 0.00 C ATOM 166 C HIS A 22 -1.593 -4.074 8.391 1.00 0.00 C ATOM 167 O HIS A 22 -1.896 -4.636 9.445 1.00 0.00 O ATOM 168 CB HIS A 22 -3.387 -3.020 7.006 1.00 0.00 C ATOM 169 CG HIS A 22 -2.749 -1.854 6.323 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.594 -0.644 6.959 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.265 -1.760 5.064 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.019 0.154 6.070 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.802 -0.482 4.912 1.00 0.00 N ATOM 0 H HIS A 22 -3.275 -5.864 8.172 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.818 -4.292 6.270 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.275 -3.316 6.447 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.722 -2.711 7.996 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.247 -2.544 4.321 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.759 1.186 6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.373 -0.088 4.075 1.00 0.00 H new ATOM 181 N ILE A 23 -0.510 -3.319 8.267 1.00 0.00 N ATOM 182 CA ILE A 23 0.377 -3.082 9.395 1.00 0.00 C ATOM 183 C ILE A 23 -0.281 -2.110 10.369 1.00 0.00 C ATOM 184 O ILE A 23 -0.569 -2.467 11.511 1.00 0.00 O ATOM 185 CB ILE A 23 1.743 -2.520 8.950 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.416 -3.471 7.956 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.647 -2.284 10.160 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.820 -4.800 8.558 1.00 0.00 C ATOM 0 H ILE A 23 -0.226 -2.862 7.400 1.00 0.00 H new ATOM 0 HA ILE A 23 0.555 -4.041 9.882 1.00 0.00 H new ATOM 0 HB ILE A 23 1.576 -1.564 8.454 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.736 -3.652 7.123 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.301 -2.985 7.545 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.606 -1.888 9.826 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.174 -1.570 10.834 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.807 -3.226 10.684 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.290 -5.418 7.793 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.525 -4.631 9.372 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.936 -5.308 8.943 1.00 0.00 H new ATOM 200 N THR A 24 -0.540 -0.892 9.902 1.00 0.00 N ATOM 201 CA THR A 24 -1.170 0.132 10.724 1.00 0.00 C ATOM 202 C THR A 24 -2.630 -0.205 10.999 1.00 0.00 C ATOM 203 O THR A 24 -3.176 0.167 12.035 1.00 0.00 O ATOM 204 CB THR A 24 -1.090 1.508 10.042 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.511 1.368 8.736 1.00 0.00 O ATOM 206 CG2 THR A 24 -0.260 2.477 10.871 1.00 0.00 C ATOM 0 H THR A 24 -0.321 -0.591 8.952 1.00 0.00 H new ATOM 0 HA THR A 24 -0.629 0.166 11.669 1.00 0.00 H new ATOM 0 HB THR A 24 -2.100 1.908 9.954 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.463 2.246 8.304 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.218 3.443 10.368 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.716 2.599 11.853 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.750 2.084 10.987 1.00 0.00 H new ATOM 214 N GLY A 25 -3.254 -0.908 10.064 1.00 0.00 N ATOM 215 CA GLY A 25 -4.643 -1.289 10.229 1.00 0.00 C ATOM 216 C GLY A 25 -5.589 -0.303 9.574 1.00 0.00 C ATOM 217 O GLY A 25 -6.675 -0.036 10.087 1.00 0.00 O ATOM 0 H GLY A 25 -2.823 -1.221 9.194 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.800 -2.279 9.801 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.874 -1.361 11.292 1.00 0.00 H new ATOM 221 N ASN A 26 -5.177 0.236 8.436 1.00 0.00 N ATOM 222 CA ASN A 26 -5.991 1.204 7.710 1.00 0.00 C ATOM 223 C ASN A 26 -6.595 0.559 6.467 1.00 0.00 C ATOM 224 O ASN A 26 -7.405 1.162 5.762 1.00 0.00 O ATOM 225 CB ASN A 26 -5.137 2.415 7.315 1.00 0.00 C ATOM 226 CG ASN A 26 -5.961 3.637 6.942 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.302 4.451 7.802 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.271 3.787 5.659 1.00 0.00 N ATOM 0 H ASN A 26 -4.283 0.020 7.994 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.801 1.539 8.358 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.476 2.670 8.143 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.501 2.143 6.472 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.810 4.598 5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.970 3.091 4.977 1.00 0.00 H new ATOM 235 N TYR A 27 -6.203 -0.677 6.206 1.00 0.00 N ATOM 236 CA TYR A 27 -6.686 -1.403 5.040 1.00 0.00 C ATOM 237 C TYR A 27 -7.215 -2.775 5.422 1.00 0.00 C ATOM 238 O TYR A 27 -6.841 -3.335 6.454 1.00 0.00 O ATOM 239 CB TYR A 27 -5.566 -1.577 4.016 1.00 0.00 C ATOM 240 CG TYR A 27 -5.413 -0.428 3.054 1.00 0.00 C ATOM 241 CD1 TYR A 27 -4.991 0.820 3.484 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.673 -0.605 1.706 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.839 1.861 2.595 1.00 0.00 C ATOM 244 CE2 TYR A 27 -5.515 0.427 0.811 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.100 1.659 1.261 1.00 0.00 C ATOM 246 OH TYR A 27 -4.916 2.683 0.360 1.00 0.00 O ATOM 0 H TYR A 27 -5.549 -1.201 6.787 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.497 -0.817 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.624 -1.717 4.547 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.750 -2.488 3.447 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.778 0.979 4.531 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.005 -1.569 1.351 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.516 2.831 2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.715 0.271 -0.239 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.145 2.372 -0.540 1.00 0.00 H new ATOM 256 N ALA A 28 -8.091 -3.302 4.583 1.00 0.00 N ATOM 257 CA ALA A 28 -8.660 -4.621 4.790 1.00 0.00 C ATOM 258 C ALA A 28 -8.029 -5.601 3.813 1.00 0.00 C ATOM 259 O ALA A 28 -7.681 -6.726 4.171 1.00 0.00 O ATOM 260 CB ALA A 28 -10.171 -4.580 4.612 1.00 0.00 C ATOM 0 H ALA A 28 -8.426 -2.829 3.743 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.450 -4.950 5.808 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.583 -5.577 4.770 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.604 -3.889 5.335 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.409 -4.245 3.603 1.00 0.00 H new ATOM 266 N SER A 29 -7.882 -5.157 2.571 1.00 0.00 N ATOM 267 CA SER A 29 -7.285 -5.967 1.519 1.00 0.00 C ATOM 268 C SER A 29 -6.657 -5.066 0.458 1.00 0.00 C ATOM 269 O SER A 29 -7.273 -4.096 0.013 1.00 0.00 O ATOM 270 CB SER A 29 -8.342 -6.875 0.883 1.00 0.00 C ATOM 271 OG SER A 29 -8.995 -7.667 1.864 1.00 0.00 O ATOM 0 H SER A 29 -8.173 -4.228 2.266 1.00 0.00 H new ATOM 0 HA SER A 29 -6.507 -6.592 1.957 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.076 -6.268 0.354 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.872 -7.522 0.143 1.00 0.00 H new ATOM 0 HG SER A 29 -9.666 -8.236 1.432 1.00 0.00 H new ATOM 277 N HIS A 30 -5.420 -5.369 0.085 1.00 0.00 N ATOM 278 CA HIS A 30 -4.713 -4.598 -0.933 1.00 0.00 C ATOM 279 C HIS A 30 -4.015 -5.539 -1.910 1.00 0.00 C ATOM 280 O HIS A 30 -3.974 -6.748 -1.680 1.00 0.00 O ATOM 281 CB HIS A 30 -3.705 -3.632 -0.290 1.00 0.00 C ATOM 282 CG HIS A 30 -2.697 -4.290 0.608 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.770 -4.273 1.981 1.00 0.00 N ATOM 284 CD2 HIS A 30 -1.569 -4.981 0.304 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.711 -4.934 2.459 1.00 0.00 C ATOM 286 NE2 HIS A 30 -0.950 -5.388 1.481 1.00 0.00 N ATOM 0 H HIS A 30 -4.883 -6.145 0.473 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.440 -4.001 -1.483 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.176 -3.100 -1.081 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.253 -2.885 0.285 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.503 -3.833 2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.209 -5.183 -0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.505 -5.078 3.509 1.00 0.00 H new ATOM 294 N ARG A 31 -3.473 -4.994 -3.000 1.00 0.00 N ATOM 295 CA ARG A 31 -2.790 -5.814 -4.005 1.00 0.00 C ATOM 296 C ARG A 31 -1.411 -5.249 -4.349 1.00 0.00 C ATOM 297 O ARG A 31 -0.829 -5.609 -5.372 1.00 0.00 O ATOM 298 CB ARG A 31 -3.620 -5.900 -5.292 1.00 0.00 C ATOM 299 CG ARG A 31 -5.097 -6.195 -5.080 1.00 0.00 C ATOM 300 CD ARG A 31 -5.381 -7.685 -4.972 1.00 0.00 C ATOM 301 NE ARG A 31 -5.221 -8.178 -3.609 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.707 -9.337 -3.171 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.327 -10.163 -4.002 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.555 -9.671 -1.898 1.00 0.00 N ATOM 0 H ARG A 31 -3.492 -3.996 -3.210 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.670 -6.808 -3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.526 -4.958 -5.832 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.197 -6.676 -5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.438 -5.696 -4.173 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.671 -5.778 -5.908 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.397 -7.885 -5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.709 -8.230 -5.635 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.703 -7.597 -2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.434 -9.912 -4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.697 -11.049 -3.659 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.068 -9.041 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.925 -10.558 -1.556 1.00 0.00 H new ATOM 318 N SER A 32 -0.892 -4.373 -3.507 1.00 0.00 N ATOM 319 CA SER A 32 0.411 -3.774 -3.755 1.00 0.00 C ATOM 320 C SER A 32 1.222 -3.694 -2.469 1.00 0.00 C ATOM 321 O SER A 32 0.759 -4.123 -1.414 1.00 0.00 O ATOM 322 CB SER A 32 0.240 -2.380 -4.362 1.00 0.00 C ATOM 323 OG SER A 32 -0.446 -1.518 -3.471 1.00 0.00 O ATOM 0 H SER A 32 -1.348 -4.061 -2.650 1.00 0.00 H new ATOM 0 HA SER A 32 0.952 -4.404 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.218 -1.960 -4.599 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.311 -2.453 -5.300 1.00 0.00 H new ATOM 0 HG SER A 32 -0.541 -0.633 -3.881 1.00 0.00 H new ATOM 329 N LEU A 33 2.422 -3.140 -2.556 1.00 0.00 N ATOM 330 CA LEU A 33 3.290 -3.005 -1.394 1.00 0.00 C ATOM 331 C LEU A 33 2.908 -1.774 -0.573 1.00 0.00 C ATOM 332 O LEU A 33 3.702 -0.855 -0.398 1.00 0.00 O ATOM 333 CB LEU A 33 4.756 -2.928 -1.830 1.00 0.00 C ATOM 334 CG LEU A 33 5.274 -4.176 -2.547 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.700 -3.966 -3.026 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.192 -5.387 -1.636 1.00 0.00 C ATOM 0 H LEU A 33 2.819 -2.775 -3.422 1.00 0.00 H new ATOM 0 HA LEU A 33 3.161 -3.886 -0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.881 -2.069 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.374 -2.748 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 33 4.643 -4.356 -3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.050 -4.865 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.731 -3.124 -3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.344 -3.758 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.565 -6.265 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.797 -5.214 -0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.155 -5.553 -1.343 1.00 0.00 H new ATOM 348 N SER A 34 1.684 -1.768 -0.073 1.00 0.00 N ATOM 349 CA SER A 34 1.185 -0.663 0.727 1.00 0.00 C ATOM 350 C SER A 34 0.845 -1.138 2.139 1.00 0.00 C ATOM 351 O SER A 34 -0.322 -1.208 2.523 1.00 0.00 O ATOM 352 CB SER A 34 -0.048 -0.048 0.060 1.00 0.00 C ATOM 353 OG SER A 34 0.221 1.260 -0.444 1.00 0.00 O ATOM 0 H SER A 34 1.012 -2.524 -0.209 1.00 0.00 H new ATOM 0 HA SER A 34 1.962 0.098 0.798 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.379 -0.691 -0.755 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.865 0.000 0.780 1.00 0.00 H new ATOM 0 HG SER A 34 -0.587 1.621 -0.864 1.00 0.00 H new ATOM 359 N GLY A 35 1.877 -1.479 2.900 1.00 0.00 N ATOM 360 CA GLY A 35 1.675 -1.942 4.261 1.00 0.00 C ATOM 361 C GLY A 35 1.227 -3.386 4.328 1.00 0.00 C ATOM 362 O GLY A 35 0.224 -3.699 4.971 1.00 0.00 O ATOM 0 H GLY A 35 2.851 -1.444 2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.604 -1.828 4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.930 -1.312 4.748 1.00 0.00 H new ATOM 366 N CYS A 36 1.982 -4.265 3.681 1.00 0.00 N ATOM 367 CA CYS A 36 1.663 -5.686 3.661 1.00 0.00 C ATOM 368 C CYS A 36 1.835 -6.300 5.050 1.00 0.00 C ATOM 369 O CYS A 36 2.887 -6.149 5.674 1.00 0.00 O ATOM 370 CB CYS A 36 2.554 -6.410 2.651 1.00 0.00 C ATOM 371 SG CYS A 36 2.422 -5.769 0.964 1.00 0.00 S ATOM 0 H CYS A 36 2.824 -4.017 3.161 1.00 0.00 H new ATOM 0 HA CYS A 36 0.621 -5.800 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.591 -6.335 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.296 -7.469 2.648 1.00 0.00 H new ATOM 0 HG CYS A 36 1.187 -5.448 0.717 1.00 0.00 H new ATOM 377 N PRO A 37 0.801 -7.015 5.547 1.00 0.00 N ATOM 378 CA PRO A 37 0.835 -7.646 6.874 1.00 0.00 C ATOM 379 C PRO A 37 1.863 -8.769 6.964 1.00 0.00 C ATOM 380 O PRO A 37 2.263 -9.178 8.056 1.00 0.00 O ATOM 381 CB PRO A 37 -0.579 -8.211 7.037 1.00 0.00 C ATOM 382 CG PRO A 37 -1.081 -8.389 5.648 1.00 0.00 C ATOM 383 CD PRO A 37 -0.476 -7.267 4.855 1.00 0.00 C ATOM 0 HA PRO A 37 1.121 -6.935 7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.567 -9.158 7.577 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.214 -7.529 7.603 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.786 -9.358 5.245 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.170 -8.349 5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.321 -7.548 3.813 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.115 -6.384 4.855 1.00 0.00 H new ATOM 391 N ARG A 38 2.284 -9.272 5.812 1.00 0.00 N ATOM 392 CA ARG A 38 3.266 -10.342 5.763 1.00 0.00 C ATOM 393 C ARG A 38 4.403 -9.970 4.818 1.00 0.00 C ATOM 394 O ARG A 38 4.360 -10.269 3.624 1.00 0.00 O ATOM 395 CB ARG A 38 2.616 -11.662 5.331 1.00 0.00 C ATOM 396 CG ARG A 38 1.728 -12.289 6.397 1.00 0.00 C ATOM 397 CD ARG A 38 0.256 -12.060 6.107 1.00 0.00 C ATOM 398 NE ARG A 38 -0.531 -11.919 7.332 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.856 -11.777 7.356 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.556 -11.824 6.229 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.484 -11.612 8.512 1.00 0.00 N ATOM 0 H ARG A 38 1.959 -8.955 4.899 1.00 0.00 H new ATOM 0 HA ARG A 38 3.674 -10.480 6.764 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.022 -11.487 4.434 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.399 -12.370 5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.926 -13.359 6.452 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.977 -11.868 7.371 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.142 -11.163 5.498 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.132 -12.894 5.522 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.035 -11.930 8.223 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.080 -11.969 5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.570 -11.715 6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.953 -11.594 9.383 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.498 -11.503 8.531 1.00 0.00 H new ATOM 415 N ALA A 39 5.406 -9.296 5.360 1.00 0.00 N ATOM 416 CA ALA A 39 6.557 -8.868 4.580 1.00 0.00 C ATOM 417 C ALA A 39 7.839 -9.081 5.373 1.00 0.00 C ATOM 418 O ALA A 39 7.819 -9.907 6.309 1.00 0.00 O ATOM 419 CB ALA A 39 6.410 -7.407 4.185 1.00 0.00 C ATOM 420 OXT ALA A 39 8.858 -8.429 5.064 1.00 0.00 O ATOM 0 H ALA A 39 5.445 -9.032 6.344 1.00 0.00 H new ATOM 0 HA ALA A 39 6.609 -9.468 3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.278 -7.099 3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.507 -7.281 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.339 -6.793 5.083 1.00 0.00 H new