USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0118 X(o=-0.012,f=-0.012) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 9 SER OG : rot 180:sc= -0.401 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -54:sc= 1 USER MOD Single : A 14 SER OG : rot 180:sc= 0.094 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.783 K(o=-0.78,f=-1.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.00094) USER MOD Single : A 31 ASN : amide:sc= -0.46 X(o=-0.46,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 3.712 -1.503 -3.552 1.00 15.25 N ATOM 24 CA TYR A 2 4.210 -2.871 -3.619 1.00 21.42 C ATOM 25 C TYR A 2 3.804 -3.535 -4.931 1.00 64.02 C ATOM 26 O TYR A 2 2.638 -3.497 -5.325 1.00 45.11 O ATOM 27 CB TYR A 2 3.682 -3.687 -2.437 1.00 64.34 C ATOM 28 CG TYR A 2 2.192 -3.549 -2.223 1.00 41.52 C ATOM 29 CD1 TYR A 2 1.672 -2.490 -1.489 1.00 52.42 C ATOM 30 CD2 TYR A 2 1.305 -4.476 -2.754 1.00 34.54 C ATOM 31 CE1 TYR A 2 0.311 -2.359 -1.290 1.00 51.02 C ATOM 32 CE2 TYR A 2 -0.058 -4.353 -2.561 1.00 23.01 C ATOM 33 CZ TYR A 2 -0.550 -3.293 -1.828 1.00 43.14 C ATOM 34 OH TYR A 2 -1.906 -3.167 -1.633 1.00 20.20 O ATOM 0 HA TYR A 2 5.298 -2.837 -3.571 1.00 21.42 H new ATOM 0 HB2 TYR A 2 3.922 -4.738 -2.596 1.00 64.34 H new ATOM 0 HB3 TYR A 2 4.201 -3.375 -1.531 1.00 64.34 H new ATOM 0 HD1 TYR A 2 2.343 -1.757 -1.067 1.00 52.42 H new ATOM 0 HD2 TYR A 2 1.687 -5.308 -3.328 1.00 34.54 H new ATOM 0 HE1 TYR A 2 -0.077 -1.530 -0.716 1.00 51.02 H new ATOM 0 HE2 TYR A 2 -0.734 -5.083 -2.982 1.00 23.01 H new ATOM 0 HH TYR A 2 -2.371 -3.906 -2.078 1.00 20.20 H new ATOM 44 N TYR A 3 4.775 -4.143 -5.603 1.00 62.44 N ATOM 45 CA TYR A 3 4.521 -4.815 -6.873 1.00 5.34 C ATOM 46 C TYR A 3 4.035 -3.823 -7.926 1.00 22.55 C ATOM 47 O TYR A 3 3.038 -4.062 -8.606 1.00 23.12 O ATOM 48 CB TYR A 3 3.488 -5.927 -6.688 1.00 21.24 C ATOM 49 CG TYR A 3 3.380 -6.857 -7.875 1.00 51.21 C ATOM 50 CD1 TYR A 3 4.408 -7.737 -8.189 1.00 44.21 C ATOM 51 CD2 TYR A 3 2.250 -6.855 -8.684 1.00 1.43 C ATOM 52 CE1 TYR A 3 4.314 -8.588 -9.274 1.00 4.44 C ATOM 53 CE2 TYR A 3 2.147 -7.703 -9.769 1.00 52.21 C ATOM 54 CZ TYR A 3 3.182 -8.567 -10.060 1.00 75.21 C ATOM 55 OH TYR A 3 3.083 -9.413 -11.141 1.00 41.43 O ATOM 0 H TYR A 3 5.745 -4.185 -5.290 1.00 62.44 H new ATOM 0 HA TYR A 3 5.458 -5.253 -7.217 1.00 5.34 H new ATOM 0 HB2 TYR A 3 3.748 -6.509 -5.804 1.00 21.24 H new ATOM 0 HB3 TYR A 3 2.513 -5.478 -6.499 1.00 21.24 H new ATOM 0 HD1 TYR A 3 5.296 -7.757 -7.575 1.00 44.21 H new ATOM 0 HD2 TYR A 3 1.438 -6.179 -8.460 1.00 1.43 H new ATOM 0 HE1 TYR A 3 5.123 -9.265 -9.505 1.00 4.44 H new ATOM 0 HE2 TYR A 3 1.261 -7.690 -10.386 1.00 52.21 H new ATOM 0 HH TYR A 3 2.222 -9.273 -11.588 1.00 41.43 H new ATOM 65 N GLY A 4 4.749 -2.709 -8.054 1.00 13.20 N ATOM 66 CA GLY A 4 4.376 -1.697 -9.026 1.00 20.34 C ATOM 67 C GLY A 4 5.457 -0.652 -9.218 1.00 71.22 C ATOM 68 O GLY A 4 6.042 -0.546 -10.295 1.00 53.22 O ATOM 0 H GLY A 4 5.578 -2.489 -7.503 1.00 13.20 H new ATOM 0 HA2 GLY A 4 4.164 -2.176 -9.982 1.00 20.34 H new ATOM 0 HA3 GLY A 4 3.456 -1.209 -8.703 1.00 20.34 H new ATOM 72 N ASN A 5 5.722 0.123 -8.171 1.00 71.43 N ATOM 73 CA ASN A 5 6.739 1.167 -8.231 1.00 75.41 C ATOM 74 C ASN A 5 8.114 0.607 -7.882 1.00 22.01 C ATOM 75 O ASN A 5 8.423 0.373 -6.714 1.00 74.22 O ATOM 76 CB ASN A 5 6.383 2.309 -7.277 1.00 60.20 C ATOM 77 CG ASN A 5 4.895 2.601 -7.254 1.00 41.23 C ATOM 78 OD1 ASN A 5 4.185 2.194 -6.335 1.00 21.31 O ATOM 79 ND2 ASN A 5 4.416 3.311 -8.270 1.00 23.34 N ATOM 0 H ASN A 5 5.247 0.048 -7.271 1.00 71.43 H new ATOM 0 HA ASN A 5 6.771 1.551 -9.251 1.00 75.41 H new ATOM 0 HB2 ASN A 5 6.716 2.055 -6.271 1.00 60.20 H new ATOM 0 HB3 ASN A 5 6.922 3.208 -7.574 1.00 60.20 H new ATOM 0 HD21 ASN A 5 3.423 3.539 -8.309 1.00 23.34 H new ATOM 0 HD22 ASN A 5 5.042 3.628 -9.011 1.00 23.34 H new ATOM 86 N GLY A 6 8.938 0.395 -8.904 1.00 0.31 N ATOM 87 CA GLY A 6 10.271 -0.135 -8.685 1.00 1.53 C ATOM 88 C GLY A 6 11.057 0.674 -7.671 1.00 71.23 C ATOM 89 O GLY A 6 11.347 1.849 -7.894 1.00 55.40 O ATOM 0 H GLY A 6 8.706 0.581 -9.880 1.00 0.31 H new ATOM 0 HA2 GLY A 6 10.197 -1.167 -8.343 1.00 1.53 H new ATOM 0 HA3 GLY A 6 10.812 -0.151 -9.631 1.00 1.53 H new ATOM 93 N VAL A 7 11.402 0.043 -6.553 1.00 50.31 N ATOM 94 CA VAL A 7 12.158 0.712 -5.501 1.00 24.40 C ATOM 95 C VAL A 7 13.589 0.993 -5.947 1.00 31.03 C ATOM 96 O VAL A 7 14.072 2.121 -5.846 1.00 15.50 O ATOM 97 CB VAL A 7 12.190 -0.130 -4.211 1.00 63.15 C ATOM 98 CG1 VAL A 7 12.914 0.619 -3.103 1.00 30.44 C ATOM 99 CG2 VAL A 7 10.779 -0.501 -3.783 1.00 13.34 C ATOM 0 H VAL A 7 11.170 -0.930 -6.353 1.00 50.31 H new ATOM 0 HA VAL A 7 11.652 1.656 -5.298 1.00 24.40 H new ATOM 0 HB VAL A 7 12.738 -1.051 -4.411 1.00 63.15 H new ATOM 0 HG11 VAL A 7 12.927 0.009 -2.200 1.00 30.44 H new ATOM 0 HG12 VAL A 7 13.937 0.828 -3.414 1.00 30.44 H new ATOM 0 HG13 VAL A 7 12.397 1.557 -2.900 1.00 30.44 H new ATOM 0 HG21 VAL A 7 10.820 -1.096 -2.870 1.00 13.34 H new ATOM 0 HG22 VAL A 7 10.204 0.407 -3.599 1.00 13.34 H new ATOM 0 HG23 VAL A 7 10.300 -1.080 -4.572 1.00 13.34 H new ATOM 109 N HIS A 8 14.263 -0.041 -6.441 1.00 3.43 N ATOM 110 CA HIS A 8 15.640 0.095 -6.904 1.00 13.44 C ATOM 111 C HIS A 8 15.683 0.646 -8.326 1.00 14.11 C ATOM 112 O HIS A 8 16.004 1.815 -8.540 1.00 21.11 O ATOM 113 CB HIS A 8 16.356 -1.254 -6.845 1.00 75.41 C ATOM 114 CG HIS A 8 16.545 -1.772 -5.452 1.00 75.25 C ATOM 115 ND1 HIS A 8 15.553 -2.426 -4.751 1.00 40.45 N ATOM 116 CD2 HIS A 8 17.620 -1.731 -4.631 1.00 74.41 C ATOM 117 CE1 HIS A 8 16.009 -2.763 -3.558 1.00 45.25 C ATOM 118 NE2 HIS A 8 17.261 -2.353 -3.460 1.00 64.34 N ATOM 0 H HIS A 8 13.879 -0.981 -6.531 1.00 3.43 H new ATOM 0 HA HIS A 8 16.151 0.797 -6.246 1.00 13.44 H new ATOM 0 HB2 HIS A 8 15.787 -1.984 -7.421 1.00 75.41 H new ATOM 0 HB3 HIS A 8 17.331 -1.160 -7.324 1.00 75.41 H new ATOM 0 HD2 HIS A 8 18.581 -1.291 -4.855 1.00 74.41 H new ATOM 0 HE1 HIS A 8 15.453 -3.285 -2.793 1.00 45.25 H new ATOM 0 HE2 HIS A 8 17.864 -2.478 -2.647 1.00 64.34 H new ATOM 126 N SER A 9 15.357 -0.204 -9.295 1.00 3.05 N ATOM 127 CA SER A 9 15.363 0.196 -10.697 1.00 2.33 C ATOM 128 C SER A 9 14.691 -0.862 -11.567 1.00 0.45 C ATOM 129 O SER A 9 15.114 -2.018 -11.598 1.00 41.21 O ATOM 130 CB SER A 9 16.797 0.431 -11.176 1.00 1.01 C ATOM 131 OG SER A 9 16.885 0.335 -12.587 1.00 23.10 O ATOM 0 H SER A 9 15.085 -1.174 -9.134 1.00 3.05 H new ATOM 0 HA SER A 9 14.801 1.125 -10.786 1.00 2.33 H new ATOM 0 HB2 SER A 9 17.135 1.416 -10.854 1.00 1.01 H new ATOM 0 HB3 SER A 9 17.462 -0.300 -10.716 1.00 1.01 H new ATOM 0 HG SER A 9 17.811 0.491 -12.868 1.00 23.10 H new ATOM 137 N THR A 10 13.639 -0.457 -12.273 1.00 25.54 N ATOM 138 CA THR A 10 12.907 -1.369 -13.142 1.00 53.02 C ATOM 139 C THR A 10 13.760 -1.802 -14.328 1.00 63.55 C ATOM 140 O THR A 10 13.541 -2.866 -14.909 1.00 2.01 O ATOM 141 CB THR A 10 11.609 -0.725 -13.666 1.00 44.40 C ATOM 142 OG1 THR A 10 10.994 -1.580 -14.635 1.00 71.40 O ATOM 143 CG2 THR A 10 11.893 0.634 -14.289 1.00 63.23 C ATOM 0 H THR A 10 13.276 0.496 -12.259 1.00 25.54 H new ATOM 0 HA THR A 10 12.654 -2.243 -12.542 1.00 53.02 H new ATOM 0 HB THR A 10 10.932 -0.587 -12.823 1.00 44.40 H new ATOM 0 HG1 THR A 10 10.169 -1.164 -14.962 1.00 71.40 H new ATOM 0 HG21 THR A 10 10.962 1.070 -14.652 1.00 63.23 H new ATOM 0 HG22 THR A 10 12.334 1.292 -13.541 1.00 63.23 H new ATOM 0 HG23 THR A 10 12.587 0.515 -15.121 1.00 63.23 H new ATOM 151 N LYS A 11 14.735 -0.973 -14.684 1.00 42.14 N ATOM 152 CA LYS A 11 15.624 -1.271 -15.801 1.00 4.31 C ATOM 153 C LYS A 11 16.295 -2.628 -15.615 1.00 43.11 C ATOM 154 O LYS A 11 16.383 -3.421 -16.552 1.00 41.04 O ATOM 155 CB LYS A 11 16.688 -0.179 -15.938 1.00 52.31 C ATOM 156 CG LYS A 11 16.229 1.019 -16.752 1.00 33.31 C ATOM 157 CD LYS A 11 16.278 0.731 -18.243 1.00 41.52 C ATOM 158 CE LYS A 11 15.565 1.811 -19.043 1.00 35.14 C ATOM 159 NZ LYS A 11 15.526 1.491 -20.496 1.00 65.54 N ATOM 0 H LYS A 11 14.930 -0.089 -14.215 1.00 42.14 H new ATOM 0 HA LYS A 11 15.025 -1.303 -16.711 1.00 4.31 H new ATOM 0 HB2 LYS A 11 16.980 0.158 -14.944 1.00 52.31 H new ATOM 0 HB3 LYS A 11 17.576 -0.605 -16.404 1.00 52.31 H new ATOM 0 HG2 LYS A 11 15.212 1.287 -16.465 1.00 33.31 H new ATOM 0 HG3 LYS A 11 16.861 1.878 -16.525 1.00 33.31 H new ATOM 0 HD2 LYS A 11 17.316 0.662 -18.567 1.00 41.52 H new ATOM 0 HD3 LYS A 11 15.817 -0.236 -18.443 1.00 41.52 H new ATOM 0 HE2 LYS A 11 14.548 1.927 -18.670 1.00 35.14 H new ATOM 0 HE3 LYS A 11 16.070 2.766 -18.895 1.00 35.14 H new ATOM 0 HZ1 LYS A 11 15.032 2.251 -21.006 1.00 65.54 H new ATOM 0 HZ2 LYS A 11 16.497 1.405 -20.859 1.00 65.54 H new ATOM 0 HZ3 LYS A 11 15.022 0.593 -20.640 1.00 65.54 H new ATOM 173 N SER A 12 16.766 -2.889 -14.400 1.00 11.12 N ATOM 174 CA SER A 12 17.431 -4.150 -14.092 1.00 51.31 C ATOM 175 C SER A 12 16.446 -5.313 -14.158 1.00 65.43 C ATOM 176 O SER A 12 16.807 -6.425 -14.543 1.00 30.13 O ATOM 177 CB SER A 12 18.072 -4.087 -12.704 1.00 74.32 C ATOM 178 OG SER A 12 17.092 -3.897 -11.698 1.00 71.13 O ATOM 0 H SER A 12 16.700 -2.244 -13.613 1.00 11.12 H new ATOM 0 HA SER A 12 18.210 -4.314 -14.837 1.00 51.31 H new ATOM 0 HB2 SER A 12 18.621 -5.009 -12.512 1.00 74.32 H new ATOM 0 HB3 SER A 12 18.795 -3.272 -12.670 1.00 74.32 H new ATOM 0 HG SER A 12 16.548 -3.111 -11.915 1.00 71.13 H new ATOM 184 N GLY A 13 15.200 -5.048 -13.780 1.00 33.11 N ATOM 185 CA GLY A 13 14.182 -6.082 -13.803 1.00 55.11 C ATOM 186 C GLY A 13 13.026 -5.779 -12.869 1.00 65.24 C ATOM 187 O GLY A 13 13.143 -5.941 -11.655 1.00 14.24 O ATOM 0 H GLY A 13 14.877 -4.136 -13.458 1.00 33.11 H new ATOM 0 HA2 GLY A 13 13.804 -6.193 -14.819 1.00 55.11 H new ATOM 0 HA3 GLY A 13 14.630 -7.035 -13.524 1.00 55.11 H new ATOM 191 N SER A 14 11.909 -5.337 -13.437 1.00 71.00 N ATOM 192 CA SER A 14 10.729 -5.005 -12.646 1.00 63.44 C ATOM 193 C SER A 14 10.209 -6.233 -11.906 1.00 31.53 C ATOM 194 O SER A 14 9.863 -6.161 -10.727 1.00 11.54 O ATOM 195 CB SER A 14 9.631 -4.434 -13.545 1.00 72.42 C ATOM 196 OG SER A 14 9.760 -4.911 -14.873 1.00 74.14 O ATOM 0 H SER A 14 11.796 -5.200 -14.441 1.00 71.00 H new ATOM 0 HA SER A 14 11.014 -4.253 -11.911 1.00 63.44 H new ATOM 0 HB2 SER A 14 8.653 -4.709 -13.150 1.00 72.42 H new ATOM 0 HB3 SER A 14 9.682 -3.345 -13.540 1.00 72.42 H new ATOM 0 HG SER A 14 9.046 -4.533 -15.427 1.00 74.14 H new ATOM 202 N SER A 15 10.157 -7.362 -12.607 1.00 14.52 N ATOM 203 CA SER A 15 9.675 -8.606 -12.018 1.00 41.32 C ATOM 204 C SER A 15 10.648 -9.119 -10.960 1.00 53.55 C ATOM 205 O SER A 15 10.237 -9.621 -9.914 1.00 41.41 O ATOM 206 CB SER A 15 9.479 -9.666 -13.104 1.00 0.23 C ATOM 207 OG SER A 15 8.480 -9.271 -14.028 1.00 1.41 O ATOM 0 H SER A 15 10.443 -7.440 -13.583 1.00 14.52 H new ATOM 0 HA SER A 15 8.717 -8.405 -11.538 1.00 41.32 H new ATOM 0 HB2 SER A 15 10.420 -9.831 -13.629 1.00 0.23 H new ATOM 0 HB3 SER A 15 9.200 -10.614 -12.645 1.00 0.23 H new ATOM 0 HG SER A 15 8.375 -9.964 -14.713 1.00 1.41 H new ATOM 213 N VAL A 16 11.940 -8.988 -11.241 1.00 64.25 N ATOM 214 CA VAL A 16 12.973 -9.437 -10.315 1.00 41.21 C ATOM 215 C VAL A 16 13.021 -8.552 -9.075 1.00 14.14 C ATOM 216 O VAL A 16 13.471 -8.979 -8.012 1.00 42.44 O ATOM 217 CB VAL A 16 14.361 -9.442 -10.982 1.00 65.01 C ATOM 218 CG1 VAL A 16 15.413 -9.977 -10.022 1.00 61.43 C ATOM 219 CG2 VAL A 16 14.333 -10.259 -12.265 1.00 31.43 C ATOM 0 H VAL A 16 12.297 -8.575 -12.103 1.00 64.25 H new ATOM 0 HA VAL A 16 12.715 -10.455 -10.022 1.00 41.21 H new ATOM 0 HB VAL A 16 14.625 -8.416 -11.238 1.00 65.01 H new ATOM 0 HG11 VAL A 16 16.387 -9.973 -10.511 1.00 61.43 H new ATOM 0 HG12 VAL A 16 15.450 -9.346 -9.134 1.00 61.43 H new ATOM 0 HG13 VAL A 16 15.157 -10.996 -9.732 1.00 61.43 H new ATOM 0 HG21 VAL A 16 15.322 -10.251 -12.723 1.00 31.43 H new ATOM 0 HG22 VAL A 16 14.047 -11.286 -12.036 1.00 31.43 H new ATOM 0 HG23 VAL A 16 13.610 -9.826 -12.956 1.00 31.43 H new ATOM 229 N ASN A 17 12.552 -7.316 -9.217 1.00 72.54 N ATOM 230 CA ASN A 17 12.541 -6.370 -8.108 1.00 33.22 C ATOM 231 C ASN A 17 11.529 -6.789 -7.045 1.00 61.44 C ATOM 232 O ASN A 17 11.813 -6.736 -5.849 1.00 34.13 O ATOM 233 CB ASN A 17 12.213 -4.964 -8.613 1.00 42.40 C ATOM 234 CG ASN A 17 13.438 -4.236 -9.132 1.00 42.02 C ATOM 235 OD1 ASN A 17 14.530 -4.802 -9.195 1.00 12.32 O ATOM 236 ND2 ASN A 17 13.262 -2.974 -9.507 1.00 61.44 N ATOM 0 H ASN A 17 12.175 -6.947 -10.090 1.00 72.54 H new ATOM 0 HA ASN A 17 13.534 -6.365 -7.658 1.00 33.22 H new ATOM 0 HB2 ASN A 17 11.469 -5.030 -9.407 1.00 42.40 H new ATOM 0 HB3 ASN A 17 11.765 -4.386 -7.805 1.00 42.40 H new ATOM 0 HD21 ASN A 17 14.050 -2.434 -9.865 1.00 61.44 H new ATOM 0 HD22 ASN A 17 12.339 -2.545 -9.437 1.00 61.44 H new ATOM 243 N TRP A 18 10.350 -7.206 -7.492 1.00 32.54 N ATOM 244 CA TRP A 18 9.296 -7.636 -6.579 1.00 51.43 C ATOM 245 C TRP A 18 9.733 -8.857 -5.778 1.00 4.30 C ATOM 246 O TRP A 18 9.786 -8.819 -4.549 1.00 52.45 O ATOM 247 CB TRP A 18 8.017 -7.952 -7.357 1.00 3.10 C ATOM 248 CG TRP A 18 7.714 -6.953 -8.432 1.00 72.14 C ATOM 249 CD1 TRP A 18 7.316 -7.221 -9.711 1.00 74.00 C ATOM 250 CD2 TRP A 18 7.786 -5.527 -8.323 1.00 30.40 C ATOM 251 NE1 TRP A 18 7.136 -6.048 -10.403 1.00 51.40 N ATOM 252 CE2 TRP A 18 7.417 -4.994 -9.574 1.00 22.44 C ATOM 253 CE3 TRP A 18 8.124 -4.649 -7.290 1.00 21.21 C ATOM 254 CZ2 TRP A 18 7.379 -3.624 -9.816 1.00 42.14 C ATOM 255 CZ3 TRP A 18 8.086 -3.289 -7.533 1.00 22.35 C ATOM 256 CH2 TRP A 18 7.715 -2.787 -8.787 1.00 63.20 C ATOM 0 H TRP A 18 10.100 -7.256 -8.480 1.00 32.54 H new ATOM 0 HA TRP A 18 9.098 -6.821 -5.883 1.00 51.43 H new ATOM 0 HB2 TRP A 18 8.108 -8.941 -7.805 1.00 3.10 H new ATOM 0 HB3 TRP A 18 7.178 -7.993 -6.662 1.00 3.10 H new ATOM 0 HD1 TRP A 18 7.165 -8.210 -10.118 1.00 74.00 H new ATOM 0 HE1 TRP A 18 6.841 -5.974 -11.377 1.00 51.40 H new ATOM 0 HE3 TRP A 18 8.410 -5.026 -6.319 1.00 21.21 H new ATOM 0 HZ2 TRP A 18 7.094 -3.235 -10.782 1.00 42.14 H new ATOM 0 HZ3 TRP A 18 8.347 -2.601 -6.742 1.00 22.35 H new ATOM 0 HH2 TRP A 18 7.694 -1.719 -8.945 1.00 63.20 H new ATOM 267 N GLY A 19 10.047 -9.940 -6.482 1.00 64.20 N ATOM 268 CA GLY A 19 10.477 -11.157 -5.818 1.00 74.45 C ATOM 269 C GLY A 19 11.665 -10.932 -4.905 1.00 42.33 C ATOM 270 O GLY A 19 11.884 -11.691 -3.962 1.00 35.00 O ATOM 0 H GLY A 19 10.011 -9.997 -7.500 1.00 64.20 H new ATOM 0 HA2 GLY A 19 9.648 -11.562 -5.237 1.00 74.45 H new ATOM 0 HA3 GLY A 19 10.736 -11.904 -6.568 1.00 74.45 H new ATOM 274 N GLU A 20 12.436 -9.886 -5.187 1.00 50.11 N ATOM 275 CA GLU A 20 13.610 -9.565 -4.384 1.00 43.05 C ATOM 276 C GLU A 20 13.223 -8.747 -3.156 1.00 52.52 C ATOM 277 O GLU A 20 13.708 -8.995 -2.053 1.00 64.12 O ATOM 278 CB GLU A 20 14.633 -8.795 -5.222 1.00 42.32 C ATOM 279 CG GLU A 20 15.597 -9.691 -5.981 1.00 71.15 C ATOM 280 CD GLU A 20 16.497 -10.492 -5.061 1.00 1.02 C ATOM 281 OE1 GLU A 20 17.548 -9.960 -4.648 1.00 4.12 O ATOM 282 OE2 GLU A 20 16.149 -11.651 -4.753 1.00 63.54 O ATOM 0 H GLU A 20 12.269 -9.247 -5.965 1.00 50.11 H new ATOM 0 HA GLU A 20 14.056 -10.501 -4.049 1.00 43.05 H new ATOM 0 HB2 GLU A 20 14.104 -8.161 -5.933 1.00 42.32 H new ATOM 0 HB3 GLU A 20 15.202 -8.135 -4.568 1.00 42.32 H new ATOM 0 HG2 GLU A 20 15.030 -10.374 -6.614 1.00 71.15 H new ATOM 0 HG3 GLU A 20 16.211 -9.080 -6.642 1.00 71.15 H new ATOM 289 N ALA A 21 12.345 -7.769 -3.357 1.00 1.02 N ATOM 290 CA ALA A 21 11.891 -6.915 -2.267 1.00 12.34 C ATOM 291 C ALA A 21 11.078 -7.708 -1.249 1.00 61.33 C ATOM 292 O ALA A 21 11.435 -7.778 -0.073 1.00 12.20 O ATOM 293 CB ALA A 21 11.070 -5.755 -2.812 1.00 23.14 C ATOM 0 H ALA A 21 11.934 -7.549 -4.264 1.00 1.02 H new ATOM 0 HA ALA A 21 12.770 -6.518 -1.760 1.00 12.34 H new ATOM 0 HB1 ALA A 21 10.737 -5.125 -1.987 1.00 23.14 H new ATOM 0 HB2 ALA A 21 11.682 -5.165 -3.495 1.00 23.14 H new ATOM 0 HB3 ALA A 21 10.202 -6.143 -3.345 1.00 23.14 H new ATOM 299 N PHE A 22 9.983 -8.305 -1.709 1.00 44.04 N ATOM 300 CA PHE A 22 9.119 -9.093 -0.839 1.00 13.35 C ATOM 301 C PHE A 22 9.918 -10.166 -0.106 1.00 34.43 C ATOM 302 O PHE A 22 9.600 -10.527 1.028 1.00 51.43 O ATOM 303 CB PHE A 22 7.996 -9.742 -1.651 1.00 1.42 C ATOM 304 CG PHE A 22 7.118 -8.750 -2.359 1.00 43.22 C ATOM 305 CD1 PHE A 22 6.652 -7.623 -1.701 1.00 31.42 C ATOM 306 CD2 PHE A 22 6.760 -8.944 -3.683 1.00 50.45 C ATOM 307 CE1 PHE A 22 5.843 -6.710 -2.350 1.00 44.31 C ATOM 308 CE2 PHE A 22 5.952 -8.033 -4.338 1.00 60.12 C ATOM 309 CZ PHE A 22 5.494 -6.914 -3.671 1.00 20.13 C ATOM 0 H PHE A 22 9.673 -8.258 -2.680 1.00 44.04 H new ATOM 0 HA PHE A 22 8.682 -8.422 -0.099 1.00 13.35 H new ATOM 0 HB2 PHE A 22 8.434 -10.417 -2.386 1.00 1.42 H new ATOM 0 HB3 PHE A 22 7.382 -10.349 -0.986 1.00 1.42 H new ATOM 0 HD1 PHE A 22 6.924 -7.456 -0.669 1.00 31.42 H new ATOM 0 HD2 PHE A 22 7.116 -9.817 -4.210 1.00 50.45 H new ATOM 0 HE1 PHE A 22 5.484 -5.837 -1.825 1.00 44.31 H new ATOM 0 HE2 PHE A 22 5.679 -8.196 -5.370 1.00 60.12 H new ATOM 0 HZ PHE A 22 4.864 -6.200 -4.181 1.00 20.13 H new ATOM 319 N SER A 23 10.956 -10.674 -0.762 1.00 20.11 N ATOM 320 CA SER A 23 11.799 -11.710 -0.176 1.00 14.14 C ATOM 321 C SER A 23 12.473 -11.206 1.097 1.00 51.02 C ATOM 322 O SER A 23 12.712 -11.971 2.030 1.00 21.23 O ATOM 323 CB SER A 23 12.858 -12.165 -1.181 1.00 75.54 C ATOM 324 OG SER A 23 14.005 -12.671 -0.520 1.00 53.35 O ATOM 0 H SER A 23 11.234 -10.385 -1.700 1.00 20.11 H new ATOM 0 HA SER A 23 11.164 -12.558 0.081 1.00 14.14 H new ATOM 0 HB2 SER A 23 12.440 -12.934 -1.831 1.00 75.54 H new ATOM 0 HB3 SER A 23 13.142 -11.328 -1.819 1.00 75.54 H new ATOM 0 HG SER A 23 14.666 -12.957 -1.185 1.00 53.35 H new ATOM 330 N ALA A 24 12.777 -9.913 1.125 1.00 12.54 N ATOM 331 CA ALA A 24 13.421 -9.305 2.283 1.00 45.33 C ATOM 332 C ALA A 24 12.498 -9.319 3.496 1.00 11.30 C ATOM 333 O ALA A 24 12.871 -9.795 4.567 1.00 3.22 O ATOM 334 CB ALA A 24 13.851 -7.881 1.960 1.00 21.15 C ATOM 0 H ALA A 24 12.588 -9.266 0.359 1.00 12.54 H new ATOM 0 HA ALA A 24 14.305 -9.894 2.527 1.00 45.33 H new ATOM 0 HB1 ALA A 24 14.330 -7.439 2.833 1.00 21.15 H new ATOM 0 HB2 ALA A 24 14.554 -7.893 1.127 1.00 21.15 H new ATOM 0 HB3 ALA A 24 12.977 -7.290 1.688 1.00 21.15 H new ATOM 340 N GLY A 25 11.289 -8.793 3.320 1.00 4.55 N ATOM 341 CA GLY A 25 10.332 -8.754 4.410 1.00 14.01 C ATOM 342 C GLY A 25 10.129 -10.112 5.052 1.00 74.22 C ATOM 343 O GLY A 25 9.912 -10.210 6.260 1.00 64.23 O ATOM 0 H GLY A 25 10.956 -8.394 2.443 1.00 4.55 H new ATOM 0 HA2 GLY A 25 10.674 -8.046 5.165 1.00 14.01 H new ATOM 0 HA3 GLY A 25 9.376 -8.385 4.037 1.00 14.01 H new ATOM 347 N VAL A 26 10.196 -11.164 4.242 1.00 43.14 N ATOM 348 CA VAL A 26 10.018 -12.523 4.737 1.00 33.41 C ATOM 349 C VAL A 26 11.057 -12.862 5.800 1.00 62.14 C ATOM 350 O VAL A 26 10.736 -13.452 6.832 1.00 43.20 O ATOM 351 CB VAL A 26 10.112 -13.554 3.596 1.00 54.41 C ATOM 352 CG1 VAL A 26 9.888 -14.961 4.127 1.00 32.23 C ATOM 353 CG2 VAL A 26 9.112 -13.224 2.498 1.00 72.22 C ATOM 0 H VAL A 26 10.372 -11.100 3.239 1.00 43.14 H new ATOM 0 HA VAL A 26 9.022 -12.570 5.178 1.00 33.41 H new ATOM 0 HB VAL A 26 11.114 -13.509 3.170 1.00 54.41 H new ATOM 0 HG11 VAL A 26 9.958 -15.675 3.306 1.00 32.23 H new ATOM 0 HG12 VAL A 26 10.646 -15.192 4.875 1.00 32.23 H new ATOM 0 HG13 VAL A 26 8.899 -15.026 4.580 1.00 32.23 H new ATOM 0 HG21 VAL A 26 9.191 -13.962 1.700 1.00 72.22 H new ATOM 0 HG22 VAL A 26 8.102 -13.241 2.908 1.00 72.22 H new ATOM 0 HG23 VAL A 26 9.325 -12.233 2.098 1.00 72.22 H new ATOM 363 N HIS A 27 12.305 -12.485 5.540 1.00 2.23 N ATOM 364 CA HIS A 27 13.393 -12.748 6.475 1.00 3.54 C ATOM 365 C HIS A 27 13.149 -12.041 7.805 1.00 4.43 C ATOM 366 O HIS A 27 13.339 -12.623 8.873 1.00 71.50 O ATOM 367 CB HIS A 27 14.726 -12.293 5.880 1.00 24.51 C ATOM 368 CG HIS A 27 15.910 -13.022 6.437 1.00 4.15 C ATOM 369 ND1 HIS A 27 16.470 -12.723 7.662 1.00 60.03 N ATOM 370 CD2 HIS A 27 16.640 -14.043 5.931 1.00 64.00 C ATOM 371 CE1 HIS A 27 17.494 -13.527 7.883 1.00 22.54 C ATOM 372 NE2 HIS A 27 17.619 -14.339 6.848 1.00 14.54 N ATOM 0 H HIS A 27 12.588 -11.997 4.690 1.00 2.23 H new ATOM 0 HA HIS A 27 13.432 -13.822 6.656 1.00 3.54 H new ATOM 0 HB2 HIS A 27 14.699 -12.433 4.799 1.00 24.51 H new ATOM 0 HB3 HIS A 27 14.849 -11.225 6.060 1.00 24.51 H new ATOM 0 HD2 HIS A 27 16.482 -14.534 4.982 1.00 64.00 H new ATOM 0 HE1 HIS A 27 18.123 -13.522 8.761 1.00 22.54 H new ATOM 0 HE2 HIS A 27 18.327 -15.067 6.747 1.00 14.54 H new ATOM 380 N ARG A 28 12.729 -10.782 7.732 1.00 0.14 N ATOM 381 CA ARG A 28 12.461 -9.995 8.930 1.00 24.34 C ATOM 382 C ARG A 28 11.307 -10.595 9.728 1.00 51.01 C ATOM 383 O ARG A 28 11.280 -10.516 10.957 1.00 63.21 O ATOM 384 CB ARG A 28 12.138 -8.548 8.554 1.00 30.13 C ATOM 385 CG ARG A 28 13.364 -7.654 8.463 1.00 32.10 C ATOM 386 CD ARG A 28 14.354 -8.171 7.431 1.00 3.52 C ATOM 387 NE ARG A 28 15.255 -7.120 6.963 1.00 34.21 N ATOM 388 CZ ARG A 28 16.363 -7.357 6.271 1.00 63.12 C ATOM 389 NH1 ARG A 28 16.706 -8.601 5.968 1.00 62.45 N ATOM 390 NH2 ARG A 28 17.131 -6.348 5.880 1.00 63.10 N ATOM 0 H ARG A 28 12.567 -10.285 6.856 1.00 0.14 H new ATOM 0 HA ARG A 28 13.356 -10.010 9.552 1.00 24.34 H new ATOM 0 HB2 ARG A 28 11.619 -8.538 7.595 1.00 30.13 H new ATOM 0 HB3 ARG A 28 11.451 -8.134 9.292 1.00 30.13 H new ATOM 0 HG2 ARG A 28 13.059 -6.641 8.201 1.00 32.10 H new ATOM 0 HG3 ARG A 28 13.848 -7.598 9.438 1.00 32.10 H new ATOM 0 HD2 ARG A 28 14.938 -8.983 7.864 1.00 3.52 H new ATOM 0 HD3 ARG A 28 13.810 -8.586 6.583 1.00 3.52 H new ATOM 0 HE ARG A 28 15.020 -6.151 7.180 1.00 34.21 H new ATOM 0 HH11 ARG A 28 16.118 -9.379 6.267 1.00 62.45 H new ATOM 0 HH12 ARG A 28 17.558 -8.780 5.436 1.00 62.45 H new ATOM 0 HH21 ARG A 28 16.870 -5.389 6.111 1.00 63.10 H new ATOM 0 HH22 ARG A 28 17.982 -6.531 5.348 1.00 63.10 H new ATOM 404 N LEU A 29 10.355 -11.193 9.021 1.00 34.41 N ATOM 405 CA LEU A 29 9.197 -11.806 9.663 1.00 74.55 C ATOM 406 C LEU A 29 9.605 -13.044 10.456 1.00 50.42 C ATOM 407 O LEU A 29 8.991 -13.373 11.470 1.00 4.04 O ATOM 408 CB LEU A 29 8.148 -12.182 8.614 1.00 14.04 C ATOM 409 CG LEU A 29 7.309 -11.029 8.061 1.00 30.32 C ATOM 410 CD1 LEU A 29 6.704 -11.406 6.718 1.00 73.30 C ATOM 411 CD2 LEU A 29 6.219 -10.641 9.049 1.00 11.33 C ATOM 0 H LEU A 29 10.362 -11.267 8.004 1.00 34.41 H new ATOM 0 HA LEU A 29 8.769 -11.080 10.354 1.00 74.55 H new ATOM 0 HB2 LEU A 29 8.655 -12.669 7.781 1.00 14.04 H new ATOM 0 HB3 LEU A 29 7.474 -12.919 9.051 1.00 14.04 H new ATOM 0 HG LEU A 29 7.961 -10.168 7.914 1.00 30.32 H new ATOM 0 HD11 LEU A 29 6.110 -10.574 6.340 1.00 73.30 H new ATOM 0 HD12 LEU A 29 7.502 -11.634 6.011 1.00 73.30 H new ATOM 0 HD13 LEU A 29 6.066 -12.281 6.839 1.00 73.30 H new ATOM 0 HD21 LEU A 29 5.632 -9.819 8.639 1.00 11.33 H new ATOM 0 HD22 LEU A 29 5.569 -11.497 9.228 1.00 11.33 H new ATOM 0 HD23 LEU A 29 6.674 -10.328 9.989 1.00 11.33 H new ATOM 423 N ALA A 30 10.646 -13.724 9.987 1.00 2.41 N ATOM 424 CA ALA A 30 11.139 -14.922 10.655 1.00 44.31 C ATOM 425 C ALA A 30 11.596 -14.609 12.076 1.00 64.51 C ATOM 426 O ALA A 30 11.568 -15.474 12.951 1.00 45.22 O ATOM 427 CB ALA A 30 12.277 -15.541 9.857 1.00 42.55 C ATOM 0 H ALA A 30 11.164 -13.466 9.147 1.00 2.41 H new ATOM 0 HA ALA A 30 10.320 -15.638 10.714 1.00 44.31 H new ATOM 0 HB1 ALA A 30 12.635 -16.435 10.368 1.00 42.55 H new ATOM 0 HB2 ALA A 30 11.920 -15.810 8.863 1.00 42.55 H new ATOM 0 HB3 ALA A 30 13.092 -14.823 9.768 1.00 42.55 H new ATOM 433 N ASN A 31 12.018 -13.369 12.298 1.00 54.42 N ATOM 434 CA ASN A 31 12.482 -12.943 13.613 1.00 1.11 C ATOM 435 C ASN A 31 11.313 -12.493 14.484 1.00 73.32 C ATOM 436 O ASN A 31 11.376 -12.563 15.710 1.00 11.45 O ATOM 437 CB ASN A 31 13.497 -11.806 13.475 1.00 15.23 C ATOM 438 CG ASN A 31 14.891 -12.310 13.156 1.00 74.30 C ATOM 439 OD1 ASN A 31 15.844 -12.035 13.884 1.00 22.44 O ATOM 440 ND2 ASN A 31 15.015 -13.053 12.062 1.00 52.41 N ATOM 0 H ASN A 31 12.048 -12.641 11.584 1.00 54.42 H new ATOM 0 HA ASN A 31 12.963 -13.795 14.094 1.00 1.11 H new ATOM 0 HB2 ASN A 31 13.171 -11.125 12.689 1.00 15.23 H new ATOM 0 HB3 ASN A 31 13.524 -11.233 14.402 1.00 15.23 H new ATOM 0 HD21 ASN A 31 15.928 -13.421 11.796 1.00 52.41 H new ATOM 0 HD22 ASN A 31 14.197 -13.256 11.488 1.00 52.41 H new ATOM 447 N GLY A 32 10.245 -12.033 13.839 1.00 13.44 N ATOM 448 CA GLY A 32 9.076 -11.579 14.570 1.00 11.02 C ATOM 449 C GLY A 32 7.801 -11.707 13.761 1.00 54.41 C ATOM 450 O GLY A 32 7.306 -10.724 13.210 1.00 35.23 O ATOM 0 H GLY A 32 10.168 -11.967 12.824 1.00 13.44 H new ATOM 0 HA2 GLY A 32 8.979 -12.157 15.489 1.00 11.02 H new ATOM 0 HA3 GLY A 32 9.215 -10.538 14.861 1.00 11.02 H new ATOM 454 N GLY A 33 7.267 -12.923 13.687 1.00 43.50 N ATOM 455 CA GLY A 33 6.048 -13.153 12.935 1.00 34.13 C ATOM 456 C GLY A 33 6.021 -14.519 12.278 1.00 12.14 C ATOM 457 O GLY A 33 5.885 -15.538 12.955 1.00 55.54 O ATOM 0 H GLY A 33 7.657 -13.752 14.135 1.00 43.50 H new ATOM 0 HA2 GLY A 33 5.190 -13.056 13.601 1.00 34.13 H new ATOM 0 HA3 GLY A 33 5.946 -12.383 12.170 1.00 34.13 H new ATOM 461 N ASN A 34 6.150 -14.540 10.956 1.00 73.33 N ATOM 462 CA ASN A 34 6.137 -15.792 10.207 1.00 43.32 C ATOM 463 C ASN A 34 6.953 -15.666 8.924 1.00 51.35 C ATOM 464 O ASN A 34 6.534 -15.008 7.972 1.00 65.23 O ATOM 465 CB ASN A 34 4.700 -16.196 9.873 1.00 20.41 C ATOM 466 CG ASN A 34 3.859 -15.019 9.419 1.00 74.31 C ATOM 467 OD1 ASN A 34 3.446 -14.188 10.228 1.00 70.12 O ATOM 468 ND2 ASN A 34 3.600 -14.944 8.119 1.00 41.15 N ATOM 0 H ASN A 34 6.265 -13.705 10.381 1.00 73.33 H new ATOM 0 HA ASN A 34 6.589 -16.564 10.830 1.00 43.32 H new ATOM 0 HB2 ASN A 34 4.711 -16.954 9.090 1.00 20.41 H new ATOM 0 HB3 ASN A 34 4.240 -16.651 10.750 1.00 20.41 H new ATOM 0 HD21 ASN A 34 3.038 -14.175 7.755 1.00 41.15 H new ATOM 0 HD22 ASN A 34 3.963 -15.656 7.485 1.00 41.15 H new ATOM 475 N GLY A 35 8.120 -16.302 8.906 1.00 44.23 N ATOM 476 CA GLY A 35 8.976 -16.249 7.735 1.00 61.12 C ATOM 477 C GLY A 35 8.685 -17.366 6.753 1.00 75.32 C ATOM 478 O GLY A 35 7.609 -17.413 6.156 1.00 53.11 O ATOM 0 H GLY A 35 8.488 -16.853 9.681 1.00 44.23 H new ATOM 0 HA2 GLY A 35 8.846 -15.288 7.237 1.00 61.12 H new ATOM 0 HA3 GLY A 35 10.019 -16.307 8.048 1.00 61.12 H new