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= -0.644 K(o=-0.64,f=-2.3!) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 9 SER OG : rot 180:sc=0.000497 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -91:sc= 1.25 USER MOD Single : A 14 SER OG : rot 80:sc= 0.909 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.9 K(o=-1.9,f=-5.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.015 X(o=-0.015,f=-0.014) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 5.421 -5.396 -2.224 1.00 23.13 N ATOM 24 CA TYR A 2 4.713 -6.045 -3.320 1.00 73.13 C ATOM 25 C TYR A 2 5.401 -5.768 -4.653 1.00 71.24 C ATOM 26 O TYR A 2 6.418 -5.077 -4.708 1.00 24.00 O ATOM 27 CB TYR A 2 3.262 -5.564 -3.373 1.00 74.12 C ATOM 28 CG TYR A 2 3.092 -4.109 -3.000 1.00 42.42 C ATOM 29 CD1 TYR A 2 2.968 -3.721 -1.672 1.00 35.32 C ATOM 30 CD2 TYR A 2 3.058 -3.121 -3.977 1.00 11.44 C ATOM 31 CE1 TYR A 2 2.812 -2.393 -1.327 1.00 12.22 C ATOM 32 CE2 TYR A 2 2.904 -1.789 -3.641 1.00 20.43 C ATOM 33 CZ TYR A 2 2.781 -1.431 -2.315 1.00 11.44 C ATOM 34 OH TYR A 2 2.627 -0.106 -1.975 1.00 24.01 O ATOM 0 HA TYR A 2 4.726 -7.120 -3.141 1.00 73.13 H new ATOM 0 HB2 TYR A 2 2.873 -5.720 -4.379 1.00 74.12 H new ATOM 0 HB3 TYR A 2 2.661 -6.175 -2.700 1.00 74.12 H new ATOM 0 HD1 TYR A 2 2.994 -4.471 -0.896 1.00 35.32 H new ATOM 0 HD2 TYR A 2 3.154 -3.399 -5.016 1.00 11.44 H new ATOM 0 HE1 TYR A 2 2.715 -2.109 -0.289 1.00 12.22 H new ATOM 0 HE2 TYR A 2 2.880 -1.033 -4.412 1.00 20.43 H new ATOM 0 HH TYR A 2 2.627 0.442 -2.787 1.00 24.01 H new ATOM 44 N TYR A 3 4.838 -6.312 -5.726 1.00 72.14 N ATOM 45 CA TYR A 3 5.397 -6.126 -7.060 1.00 72.22 C ATOM 46 C TYR A 3 4.766 -4.921 -7.752 1.00 64.40 C ATOM 47 O TYR A 3 4.514 -4.944 -8.956 1.00 33.32 O ATOM 48 CB TYR A 3 5.183 -7.383 -7.905 1.00 63.13 C ATOM 49 CG TYR A 3 3.758 -7.888 -7.891 1.00 1.24 C ATOM 50 CD1 TYR A 3 2.816 -7.393 -8.784 1.00 32.23 C ATOM 51 CD2 TYR A 3 3.354 -8.860 -6.984 1.00 21.21 C ATOM 52 CE1 TYR A 3 1.512 -7.851 -8.773 1.00 45.12 C ATOM 53 CE2 TYR A 3 2.053 -9.325 -6.967 1.00 42.12 C ATOM 54 CZ TYR A 3 1.136 -8.817 -7.863 1.00 41.24 C ATOM 55 OH TYR A 3 -0.161 -9.276 -7.851 1.00 21.43 O ATOM 0 H TYR A 3 3.995 -6.885 -5.698 1.00 72.14 H new ATOM 0 HA TYR A 3 6.467 -5.944 -6.956 1.00 72.22 H new ATOM 0 HB2 TYR A 3 5.475 -7.173 -8.934 1.00 63.13 H new ATOM 0 HB3 TYR A 3 5.842 -8.171 -7.542 1.00 63.13 H new ATOM 0 HD1 TYR A 3 3.107 -6.638 -9.499 1.00 32.23 H new ATOM 0 HD2 TYR A 3 4.069 -9.259 -6.280 1.00 21.21 H new ATOM 0 HE1 TYR A 3 0.791 -7.455 -9.473 1.00 45.12 H new ATOM 0 HE2 TYR A 3 1.756 -10.082 -6.256 1.00 42.12 H new ATOM 0 HH TYR A 3 -0.261 -9.955 -7.152 1.00 21.43 H new ATOM 65 N GLY A 4 4.515 -3.868 -6.980 1.00 62.31 N ATOM 66 CA GLY A 4 3.917 -2.668 -7.535 1.00 0.04 C ATOM 67 C GLY A 4 4.667 -1.411 -7.141 1.00 23.12 C ATOM 68 O GLY A 4 4.777 -0.473 -7.929 1.00 63.32 O ATOM 0 H GLY A 4 4.715 -3.825 -5.981 1.00 62.31 H new ATOM 0 HA2 GLY A 4 3.893 -2.747 -8.622 1.00 0.04 H new ATOM 0 HA3 GLY A 4 2.883 -2.591 -7.198 1.00 0.04 H new ATOM 72 N ASN A 5 5.183 -1.391 -5.916 1.00 65.22 N ATOM 73 CA ASN A 5 5.925 -0.239 -5.418 1.00 44.41 C ATOM 74 C ASN A 5 7.353 -0.236 -5.957 1.00 33.31 C ATOM 75 O ASN A 5 8.220 -0.946 -5.449 1.00 43.42 O ATOM 76 CB ASN A 5 5.946 -0.241 -3.888 1.00 72.32 C ATOM 77 CG ASN A 5 6.498 -1.534 -3.320 1.00 21.23 C ATOM 78 OD1 ASN A 5 5.903 -2.600 -3.480 1.00 40.00 O ATOM 79 ND2 ASN A 5 7.642 -1.445 -2.651 1.00 33.33 N ATOM 0 H ASN A 5 5.101 -2.160 -5.250 1.00 65.22 H new ATOM 0 HA ASN A 5 5.422 0.663 -5.767 1.00 44.41 H new ATOM 0 HB2 ASN A 5 6.549 0.595 -3.534 1.00 72.32 H new ATOM 0 HB3 ASN A 5 4.934 -0.085 -3.513 1.00 72.32 H new ATOM 0 HD21 ASN A 5 8.062 -2.281 -2.245 1.00 33.33 H new ATOM 0 HD22 ASN A 5 8.101 -0.540 -2.543 1.00 33.33 H new ATOM 86 N GLY A 6 7.589 0.568 -6.989 1.00 74.23 N ATOM 87 CA GLY A 6 8.912 0.648 -7.580 1.00 11.12 C ATOM 88 C GLY A 6 9.136 1.949 -8.326 1.00 30.44 C ATOM 89 O GLY A 6 8.698 2.102 -9.466 1.00 3.31 O ATOM 0 H GLY A 6 6.888 1.165 -7.426 1.00 74.23 H new ATOM 0 HA2 GLY A 6 9.663 0.548 -6.797 1.00 11.12 H new ATOM 0 HA3 GLY A 6 9.052 -0.189 -8.265 1.00 11.12 H new ATOM 93 N VAL A 7 9.819 2.889 -7.680 1.00 53.12 N ATOM 94 CA VAL A 7 10.100 4.184 -8.289 1.00 74.33 C ATOM 95 C VAL A 7 11.222 4.076 -9.315 1.00 50.25 C ATOM 96 O VAL A 7 11.306 4.878 -10.246 1.00 53.13 O ATOM 97 CB VAL A 7 10.487 5.231 -7.228 1.00 64.24 C ATOM 98 CG1 VAL A 7 10.794 6.568 -7.885 1.00 14.31 C ATOM 99 CG2 VAL A 7 9.381 5.376 -6.194 1.00 60.15 C ATOM 0 H VAL A 7 10.188 2.778 -6.735 1.00 53.12 H new ATOM 0 HA VAL A 7 9.185 4.505 -8.788 1.00 74.33 H new ATOM 0 HB VAL A 7 11.387 4.890 -6.717 1.00 64.24 H new ATOM 0 HG11 VAL A 7 11.065 7.295 -7.120 1.00 14.31 H new ATOM 0 HG12 VAL A 7 11.623 6.449 -8.583 1.00 14.31 H new ATOM 0 HG13 VAL A 7 9.914 6.919 -8.424 1.00 14.31 H new ATOM 0 HG21 VAL A 7 9.672 6.120 -5.452 1.00 60.15 H new ATOM 0 HG22 VAL A 7 8.462 5.694 -6.686 1.00 60.15 H new ATOM 0 HG23 VAL A 7 9.216 4.418 -5.701 1.00 60.15 H new ATOM 109 N HIS A 8 12.084 3.079 -9.140 1.00 13.43 N ATOM 110 CA HIS A 8 13.202 2.866 -10.052 1.00 32.33 C ATOM 111 C HIS A 8 12.723 2.254 -11.365 1.00 33.13 C ATOM 112 O HIS A 8 11.558 1.880 -11.498 1.00 35.23 O ATOM 113 CB HIS A 8 14.249 1.958 -9.405 1.00 13.42 C ATOM 114 CG HIS A 8 14.640 2.386 -8.024 1.00 22.53 C ATOM 115 ND1 HIS A 8 14.149 1.786 -6.883 1.00 45.00 N ATOM 116 CD2 HIS A 8 15.482 3.358 -7.603 1.00 43.32 C ATOM 117 CE1 HIS A 8 14.671 2.373 -5.821 1.00 23.34 C ATOM 118 NE2 HIS A 8 15.484 3.330 -6.230 1.00 71.02 N ATOM 0 H HIS A 8 12.030 2.406 -8.375 1.00 13.43 H new ATOM 0 HA HIS A 8 13.654 3.835 -10.266 1.00 32.33 H new ATOM 0 HB2 HIS A 8 13.861 0.940 -9.365 1.00 13.42 H new ATOM 0 HB3 HIS A 8 15.138 1.936 -10.035 1.00 13.42 H new ATOM 0 HD2 HIS A 8 16.048 4.031 -8.230 1.00 43.32 H new ATOM 0 HE1 HIS A 8 14.467 2.114 -4.792 1.00 23.34 H new ATOM 0 HE2 HIS A 8 16.025 3.948 -5.625 1.00 71.02 H new ATOM 126 N SER A 9 13.629 2.156 -12.332 1.00 1.01 N ATOM 127 CA SER A 9 13.298 1.594 -13.636 1.00 73.00 C ATOM 128 C SER A 9 13.141 0.079 -13.551 1.00 21.24 C ATOM 129 O SER A 9 14.115 -0.648 -13.352 1.00 20.33 O ATOM 130 CB SER A 9 14.379 1.950 -14.658 1.00 23.51 C ATOM 131 OG SER A 9 14.872 3.261 -14.444 1.00 20.23 O ATOM 0 H SER A 9 14.598 2.459 -12.237 1.00 1.01 H new ATOM 0 HA SER A 9 12.349 2.022 -13.958 1.00 73.00 H new ATOM 0 HB2 SER A 9 15.198 1.234 -14.589 1.00 23.51 H new ATOM 0 HB3 SER A 9 13.971 1.872 -15.666 1.00 23.51 H new ATOM 0 HG SER A 9 15.563 3.463 -15.109 1.00 20.23 H new ATOM 137 N THR A 10 11.907 -0.392 -13.703 1.00 0.15 N ATOM 138 CA THR A 10 11.621 -1.820 -13.642 1.00 13.43 C ATOM 139 C THR A 10 12.239 -2.555 -14.825 1.00 21.31 C ATOM 140 O THR A 10 12.542 -3.746 -14.740 1.00 5.53 O ATOM 141 CB THR A 10 10.104 -2.088 -13.621 1.00 0.12 C ATOM 142 OG1 THR A 10 9.537 -1.797 -14.903 1.00 43.21 O ATOM 143 CG2 THR A 10 9.420 -1.245 -12.555 1.00 50.12 C ATOM 0 H THR A 10 11.090 0.195 -13.869 1.00 0.15 H new ATOM 0 HA THR A 10 12.061 -2.192 -12.717 1.00 13.43 H new ATOM 0 HB THR A 10 9.947 -3.141 -13.385 1.00 0.12 H new ATOM 0 HG1 THR A 10 8.573 -1.972 -14.882 1.00 43.21 H new ATOM 0 HG21 THR A 10 8.350 -1.451 -12.559 1.00 50.12 H new ATOM 0 HG22 THR A 10 9.833 -1.490 -11.577 1.00 50.12 H new ATOM 0 HG23 THR A 10 9.587 -0.188 -12.764 1.00 50.12 H new ATOM 151 N LYS A 11 12.425 -1.840 -15.929 1.00 53.20 N ATOM 152 CA LYS A 11 13.009 -2.424 -17.130 1.00 44.34 C ATOM 153 C LYS A 11 14.392 -2.999 -16.839 1.00 13.34 C ATOM 154 O LYS A 11 14.837 -3.935 -17.502 1.00 23.35 O ATOM 155 CB LYS A 11 13.106 -1.372 -18.238 1.00 62.21 C ATOM 156 CG LYS A 11 14.173 -0.320 -17.987 1.00 33.33 C ATOM 157 CD LYS A 11 15.432 -0.600 -18.790 1.00 0.04 C ATOM 158 CE LYS A 11 15.567 0.356 -19.965 1.00 24.11 C ATOM 159 NZ LYS A 11 14.739 -0.072 -21.126 1.00 15.41 N ATOM 0 H LYS A 11 12.179 -0.854 -16.017 1.00 53.20 H new ATOM 0 HA LYS A 11 12.360 -3.235 -17.462 1.00 44.34 H new ATOM 0 HB2 LYS A 11 13.315 -1.871 -19.184 1.00 62.21 H new ATOM 0 HB3 LYS A 11 12.140 -0.879 -18.345 1.00 62.21 H new ATOM 0 HG2 LYS A 11 13.784 0.664 -18.250 1.00 33.33 H new ATOM 0 HG3 LYS A 11 14.416 -0.293 -16.925 1.00 33.33 H new ATOM 0 HD2 LYS A 11 16.305 -0.509 -18.144 1.00 0.04 H new ATOM 0 HD3 LYS A 11 15.411 -1.627 -19.155 1.00 0.04 H new ATOM 0 HE2 LYS A 11 15.268 1.357 -19.655 1.00 24.11 H new ATOM 0 HE3 LYS A 11 16.613 0.415 -20.267 1.00 24.11 H new ATOM 0 HZ1 LYS A 11 14.858 0.605 -21.906 1.00 15.41 H new ATOM 0 HZ2 LYS A 11 15.041 -1.017 -21.438 1.00 15.41 H new ATOM 0 HZ3 LYS A 11 13.738 -0.104 -20.846 1.00 15.41 H new ATOM 173 N SER A 12 15.065 -2.433 -15.842 1.00 13.12 N ATOM 174 CA SER A 12 16.397 -2.888 -15.464 1.00 25.21 C ATOM 175 C SER A 12 16.357 -4.326 -14.956 1.00 75.30 C ATOM 176 O SER A 12 17.322 -5.075 -15.100 1.00 30.10 O ATOM 177 CB SER A 12 16.987 -1.972 -14.389 1.00 73.52 C ATOM 178 OG SER A 12 16.348 -2.175 -13.141 1.00 11.24 O ATOM 0 H SER A 12 14.709 -1.658 -15.282 1.00 13.12 H new ATOM 0 HA SER A 12 17.031 -2.852 -16.350 1.00 25.21 H new ATOM 0 HB2 SER A 12 18.055 -2.163 -14.290 1.00 73.52 H new ATOM 0 HB3 SER A 12 16.877 -0.931 -14.693 1.00 73.52 H new ATOM 0 HG SER A 12 15.587 -1.563 -13.060 1.00 11.24 H new ATOM 184 N GLY A 13 15.230 -4.705 -14.360 1.00 72.23 N ATOM 185 CA GLY A 13 15.083 -6.052 -13.840 1.00 15.25 C ATOM 186 C GLY A 13 13.917 -6.177 -12.878 1.00 64.42 C ATOM 187 O GLY A 13 14.007 -5.756 -11.725 1.00 52.42 O ATOM 0 H GLY A 13 14.417 -4.103 -14.228 1.00 72.23 H new ATOM 0 HA2 GLY A 13 14.942 -6.745 -14.669 1.00 15.25 H new ATOM 0 HA3 GLY A 13 16.002 -6.345 -13.332 1.00 15.25 H new ATOM 191 N SER A 14 12.820 -6.758 -13.353 1.00 50.33 N ATOM 192 CA SER A 14 11.630 -6.933 -12.529 1.00 53.42 C ATOM 193 C SER A 14 11.880 -7.954 -11.424 1.00 13.24 C ATOM 194 O SER A 14 11.371 -7.817 -10.311 1.00 21.50 O ATOM 195 CB SER A 14 10.447 -7.377 -13.392 1.00 21.30 C ATOM 196 OG SER A 14 9.595 -8.254 -12.676 1.00 14.12 O ATOM 0 H SER A 14 12.731 -7.115 -14.304 1.00 50.33 H new ATOM 0 HA SER A 14 11.394 -5.974 -12.067 1.00 53.42 H new ATOM 0 HB2 SER A 14 9.883 -6.503 -13.719 1.00 21.30 H new ATOM 0 HB3 SER A 14 10.814 -7.874 -14.290 1.00 21.30 H new ATOM 0 HG SER A 14 9.011 -7.733 -12.086 1.00 14.12 H new ATOM 202 N SER A 15 12.667 -8.977 -11.739 1.00 60.20 N ATOM 203 CA SER A 15 12.982 -10.025 -10.775 1.00 4.53 C ATOM 204 C SER A 15 13.866 -9.483 -9.655 1.00 33.55 C ATOM 205 O SER A 15 13.607 -9.721 -8.475 1.00 24.44 O ATOM 206 CB SER A 15 13.681 -11.194 -11.470 1.00 60.35 C ATOM 207 OG SER A 15 13.650 -12.359 -10.664 1.00 71.44 O ATOM 0 H SER A 15 13.099 -9.103 -12.655 1.00 60.20 H new ATOM 0 HA SER A 15 12.047 -10.378 -10.340 1.00 4.53 H new ATOM 0 HB2 SER A 15 13.196 -11.396 -12.425 1.00 60.35 H new ATOM 0 HB3 SER A 15 14.715 -10.926 -11.688 1.00 60.35 H new ATOM 0 HG SER A 15 14.102 -13.092 -11.131 1.00 71.44 H new ATOM 213 N VAL A 16 14.910 -8.754 -10.033 1.00 42.32 N ATOM 214 CA VAL A 16 15.832 -8.177 -9.062 1.00 63.01 C ATOM 215 C VAL A 16 15.182 -7.025 -8.304 1.00 23.55 C ATOM 216 O VAL A 16 15.489 -6.786 -7.137 1.00 4.23 O ATOM 217 CB VAL A 16 17.118 -7.669 -9.742 1.00 13.13 C ATOM 218 CG1 VAL A 16 16.820 -6.453 -10.606 1.00 62.10 C ATOM 219 CG2 VAL A 16 18.179 -7.346 -8.700 1.00 73.24 C ATOM 0 H VAL A 16 15.139 -8.549 -11.005 1.00 42.32 H new ATOM 0 HA VAL A 16 16.090 -8.970 -8.360 1.00 63.01 H new ATOM 0 HB VAL A 16 17.504 -8.458 -10.388 1.00 13.13 H new ATOM 0 HG11 VAL A 16 17.740 -6.108 -11.078 1.00 62.10 H new ATOM 0 HG12 VAL A 16 16.096 -6.722 -11.375 1.00 62.10 H new ATOM 0 HG13 VAL A 16 16.410 -5.657 -9.985 1.00 62.10 H new ATOM 0 HG21 VAL A 16 19.081 -6.989 -9.197 1.00 73.24 H new ATOM 0 HG22 VAL A 16 17.805 -6.574 -8.027 1.00 73.24 H new ATOM 0 HG23 VAL A 16 18.412 -8.244 -8.128 1.00 73.24 H new ATOM 229 N ASN A 17 14.281 -6.316 -8.975 1.00 3.40 N ATOM 230 CA ASN A 17 13.587 -5.188 -8.364 1.00 51.00 C ATOM 231 C ASN A 17 12.582 -5.668 -7.321 1.00 72.25 C ATOM 232 O ASN A 17 12.808 -5.534 -6.119 1.00 31.11 O ATOM 233 CB ASN A 17 12.872 -4.361 -9.435 1.00 22.40 C ATOM 234 CG ASN A 17 13.814 -3.423 -10.165 1.00 73.21 C ATOM 235 OD1 ASN A 17 14.999 -3.715 -10.323 1.00 42.34 O ATOM 236 ND2 ASN A 17 13.288 -2.289 -10.614 1.00 22.11 N ATOM 0 H ASN A 17 14.014 -6.502 -9.942 1.00 3.40 H new ATOM 0 HA ASN A 17 14.329 -4.563 -7.867 1.00 51.00 H new ATOM 0 HB2 ASN A 17 12.402 -5.032 -10.154 1.00 22.40 H new ATOM 0 HB3 ASN A 17 12.074 -3.782 -8.970 1.00 22.40 H new ATOM 0 HD21 ASN A 17 13.872 -1.618 -11.113 1.00 22.11 H new ATOM 0 HD22 ASN A 17 12.300 -2.089 -10.460 1.00 22.11 H new ATOM 243 N TRP A 18 11.473 -6.228 -7.791 1.00 60.11 N ATOM 244 CA TRP A 18 10.433 -6.729 -6.899 1.00 62.24 C ATOM 245 C TRP A 18 10.990 -7.788 -5.954 1.00 63.04 C ATOM 246 O TRP A 18 10.636 -7.831 -4.777 1.00 71.01 O ATOM 247 CB TRP A 18 9.274 -7.311 -7.710 1.00 51.43 C ATOM 248 CG TRP A 18 8.877 -6.456 -8.876 1.00 61.31 C ATOM 249 CD1 TRP A 18 8.634 -6.874 -10.153 1.00 74.42 C ATOM 250 CD2 TRP A 18 8.680 -5.038 -8.872 1.00 21.24 C ATOM 251 NE1 TRP A 18 8.297 -5.801 -10.943 1.00 21.51 N ATOM 252 CE2 TRP A 18 8.318 -4.664 -10.180 1.00 55.23 C ATOM 253 CE3 TRP A 18 8.773 -4.049 -7.889 1.00 54.43 C ATOM 254 CZ2 TRP A 18 8.050 -3.343 -10.529 1.00 54.20 C ATOM 255 CZ3 TRP A 18 8.507 -2.738 -8.237 1.00 53.11 C ATOM 256 CH2 TRP A 18 8.148 -2.395 -9.547 1.00 51.53 C ATOM 0 H TRP A 18 11.271 -6.347 -8.784 1.00 60.11 H new ATOM 0 HA TRP A 18 10.067 -5.893 -6.303 1.00 62.24 H new ATOM 0 HB2 TRP A 18 9.554 -8.300 -8.072 1.00 51.43 H new ATOM 0 HB3 TRP A 18 8.412 -7.444 -7.056 1.00 51.43 H new ATOM 0 HD1 TRP A 18 8.697 -7.897 -10.492 1.00 74.42 H new ATOM 0 HE1 TRP A 18 8.068 -5.844 -11.936 1.00 21.51 H new ATOM 0 HE3 TRP A 18 9.048 -4.304 -6.876 1.00 54.43 H new ATOM 0 HZ2 TRP A 18 7.775 -3.076 -11.539 1.00 54.20 H new ATOM 0 HZ3 TRP A 18 8.577 -1.965 -7.486 1.00 53.11 H new ATOM 0 HH2 TRP A 18 7.945 -1.362 -9.787 1.00 51.53 H new ATOM 267 N GLY A 19 11.865 -8.642 -6.478 1.00 40.41 N ATOM 268 CA GLY A 19 12.457 -9.689 -5.666 1.00 52.12 C ATOM 269 C GLY A 19 13.074 -9.154 -4.389 1.00 51.34 C ATOM 270 O GLY A 19 12.802 -9.661 -3.302 1.00 1.13 O ATOM 0 H GLY A 19 12.174 -8.627 -7.450 1.00 40.41 H new ATOM 0 HA2 GLY A 19 11.694 -10.426 -5.416 1.00 52.12 H new ATOM 0 HA3 GLY A 19 13.221 -10.206 -6.246 1.00 52.12 H new ATOM 274 N GLU A 20 13.908 -8.127 -4.522 1.00 21.10 N ATOM 275 CA GLU A 20 14.567 -7.525 -3.369 1.00 22.42 C ATOM 276 C GLU A 20 13.546 -7.108 -2.315 1.00 14.40 C ATOM 277 O GLU A 20 13.839 -7.099 -1.120 1.00 1.21 O ATOM 278 CB GLU A 20 15.395 -6.313 -3.801 1.00 73.34 C ATOM 279 CG GLU A 20 16.775 -6.261 -3.168 1.00 61.54 C ATOM 280 CD GLU A 20 16.839 -5.317 -1.984 1.00 52.52 C ATOM 281 OE1 GLU A 20 16.669 -4.096 -2.190 1.00 64.30 O ATOM 282 OE2 GLU A 20 17.058 -5.796 -0.853 1.00 21.44 O ATOM 0 H GLU A 20 14.143 -7.695 -5.416 1.00 21.10 H new ATOM 0 HA GLU A 20 15.230 -8.271 -2.932 1.00 22.42 H new ATOM 0 HB2 GLU A 20 15.502 -6.325 -4.886 1.00 73.34 H new ATOM 0 HB3 GLU A 20 14.852 -5.403 -3.545 1.00 73.34 H new ATOM 0 HG2 GLU A 20 17.060 -7.262 -2.845 1.00 61.54 H new ATOM 0 HG3 GLU A 20 17.502 -5.948 -3.917 1.00 61.54 H new ATOM 289 N ALA A 21 12.345 -6.761 -2.768 1.00 20.42 N ATOM 290 CA ALA A 21 11.279 -6.344 -1.865 1.00 44.01 C ATOM 291 C ALA A 21 10.808 -7.506 -0.998 1.00 32.31 C ATOM 292 O ALA A 21 10.875 -7.445 0.230 1.00 63.11 O ATOM 293 CB ALA A 21 10.115 -5.766 -2.655 1.00 54.03 C ATOM 0 H ALA A 21 12.086 -6.761 -3.755 1.00 20.42 H new ATOM 0 HA ALA A 21 11.676 -5.572 -1.206 1.00 44.01 H new ATOM 0 HB1 ALA A 21 9.326 -5.459 -1.968 1.00 54.03 H new ATOM 0 HB2 ALA A 21 10.456 -4.902 -3.226 1.00 54.03 H new ATOM 0 HB3 ALA A 21 9.727 -6.522 -3.338 1.00 54.03 H new ATOM 299 N PHE A 22 10.329 -8.564 -1.644 1.00 24.41 N ATOM 300 CA PHE A 22 9.845 -9.741 -0.931 1.00 54.40 C ATOM 301 C PHE A 22 10.980 -10.424 -0.175 1.00 31.42 C ATOM 302 O PHE A 22 10.759 -11.061 0.856 1.00 50.53 O ATOM 303 CB PHE A 22 9.201 -10.726 -1.909 1.00 23.55 C ATOM 304 CG PHE A 22 8.108 -10.119 -2.740 1.00 34.14 C ATOM 305 CD1 PHE A 22 6.817 -10.022 -2.246 1.00 13.14 C ATOM 306 CD2 PHE A 22 8.370 -9.646 -4.015 1.00 42.12 C ATOM 307 CE1 PHE A 22 5.808 -9.463 -3.008 1.00 31.23 C ATOM 308 CE2 PHE A 22 7.366 -9.086 -4.782 1.00 14.15 C ATOM 309 CZ PHE A 22 6.083 -8.996 -4.278 1.00 13.53 C ATOM 0 H PHE A 22 10.266 -8.631 -2.660 1.00 24.41 H new ATOM 0 HA PHE A 22 9.096 -9.416 -0.209 1.00 54.40 H new ATOM 0 HB2 PHE A 22 9.971 -11.124 -2.570 1.00 23.55 H new ATOM 0 HB3 PHE A 22 8.795 -11.568 -1.349 1.00 23.55 H new ATOM 0 HD1 PHE A 22 6.596 -10.387 -1.254 1.00 13.14 H new ATOM 0 HD2 PHE A 22 9.371 -9.716 -4.415 1.00 42.12 H new ATOM 0 HE1 PHE A 22 4.806 -9.392 -2.611 1.00 31.23 H new ATOM 0 HE2 PHE A 22 7.584 -8.719 -5.774 1.00 14.15 H new ATOM 0 HZ PHE A 22 5.296 -8.561 -4.876 1.00 13.53 H new ATOM 319 N SER A 23 12.196 -10.289 -0.695 1.00 15.31 N ATOM 320 CA SER A 23 13.366 -10.897 -0.072 1.00 54.42 C ATOM 321 C SER A 23 13.566 -10.364 1.343 1.00 2.32 C ATOM 322 O SER A 23 13.827 -11.125 2.274 1.00 62.42 O ATOM 323 CB SER A 23 14.615 -10.627 -0.913 1.00 0.31 C ATOM 324 OG SER A 23 15.695 -11.447 -0.500 1.00 15.52 O ATOM 0 H SER A 23 12.397 -9.764 -1.546 1.00 15.31 H new ATOM 0 HA SER A 23 13.200 -11.973 -0.016 1.00 54.42 H new ATOM 0 HB2 SER A 23 14.396 -10.811 -1.965 1.00 0.31 H new ATOM 0 HB3 SER A 23 14.897 -9.578 -0.825 1.00 0.31 H new ATOM 0 HG SER A 23 16.481 -11.257 -1.054 1.00 15.52 H new ATOM 330 N ALA A 24 13.442 -9.049 1.497 1.00 64.41 N ATOM 331 CA ALA A 24 13.608 -8.414 2.798 1.00 12.50 C ATOM 332 C ALA A 24 12.606 -8.962 3.809 1.00 65.54 C ATOM 333 O ALA A 24 12.843 -8.925 5.015 1.00 5.22 O ATOM 334 CB ALA A 24 13.459 -6.905 2.671 1.00 51.32 C ATOM 0 H ALA A 24 13.227 -8.404 0.737 1.00 64.41 H new ATOM 0 HA ALA A 24 14.611 -8.641 3.160 1.00 12.50 H new ATOM 0 HB1 ALA A 24 13.585 -6.443 3.650 1.00 51.32 H new ATOM 0 HB2 ALA A 24 14.217 -6.521 1.988 1.00 51.32 H new ATOM 0 HB3 ALA A 24 12.468 -6.669 2.283 1.00 51.32 H new ATOM 340 N GLY A 25 11.485 -9.472 3.307 1.00 23.23 N ATOM 341 CA GLY A 25 10.464 -10.021 4.181 1.00 44.24 C ATOM 342 C GLY A 25 10.709 -11.479 4.514 1.00 70.11 C ATOM 343 O GLY A 25 10.497 -11.908 5.648 1.00 22.41 O ATOM 0 H GLY A 25 11.266 -9.515 2.312 1.00 23.23 H new ATOM 0 HA2 GLY A 25 10.430 -9.442 5.104 1.00 44.24 H new ATOM 0 HA3 GLY A 25 9.489 -9.919 3.704 1.00 44.24 H new ATOM 347 N VAL A 26 11.155 -12.244 3.523 1.00 72.44 N ATOM 348 CA VAL A 26 11.428 -13.664 3.716 1.00 52.52 C ATOM 349 C VAL A 26 12.565 -13.874 4.709 1.00 65.14 C ATOM 350 O VAL A 26 12.483 -14.728 5.592 1.00 13.34 O ATOM 351 CB VAL A 26 11.788 -14.352 2.386 1.00 53.02 C ATOM 352 CG1 VAL A 26 11.999 -15.844 2.596 1.00 13.44 C ATOM 353 CG2 VAL A 26 10.706 -14.100 1.346 1.00 4.41 C ATOM 0 H VAL A 26 11.335 -11.905 2.578 1.00 72.44 H new ATOM 0 HA VAL A 26 10.516 -14.111 4.112 1.00 52.52 H new ATOM 0 HB VAL A 26 12.721 -13.926 2.018 1.00 53.02 H new ATOM 0 HG11 VAL A 26 12.252 -16.313 1.645 1.00 13.44 H new ATOM 0 HG12 VAL A 26 12.811 -16.000 3.306 1.00 13.44 H new ATOM 0 HG13 VAL A 26 11.084 -16.289 2.988 1.00 13.44 H new ATOM 0 HG21 VAL A 26 10.977 -14.593 0.412 1.00 4.41 H new ATOM 0 HG22 VAL A 26 9.757 -14.498 1.705 1.00 4.41 H new ATOM 0 HG23 VAL A 26 10.608 -13.028 1.175 1.00 4.41 H new ATOM 363 N HIS A 27 13.628 -13.090 4.558 1.00 42.14 N ATOM 364 CA HIS A 27 14.784 -13.190 5.442 1.00 14.52 C ATOM 365 C HIS A 27 14.372 -12.993 6.898 1.00 32.21 C ATOM 366 O HIS A 27 15.050 -13.461 7.813 1.00 14.23 O ATOM 367 CB HIS A 27 15.840 -12.154 5.055 1.00 72.02 C ATOM 368 CG HIS A 27 17.243 -12.595 5.337 1.00 70.30 C ATOM 369 ND1 HIS A 27 18.099 -11.899 6.164 1.00 33.35 N ATOM 370 CD2 HIS A 27 17.938 -13.670 4.897 1.00 23.24 C ATOM 371 CE1 HIS A 27 19.260 -12.526 6.220 1.00 22.14 C ATOM 372 NE2 HIS A 27 19.189 -13.604 5.461 1.00 70.24 N ATOM 0 H HIS A 27 13.713 -12.379 3.832 1.00 42.14 H new ATOM 0 HA HIS A 27 15.208 -14.188 5.334 1.00 14.52 H new ATOM 0 HB2 HIS A 27 15.745 -11.930 3.993 1.00 72.02 H new ATOM 0 HB3 HIS A 27 15.644 -11.228 5.595 1.00 72.02 H new ATOM 0 HD2 HIS A 27 17.577 -14.437 4.228 1.00 23.24 H new ATOM 0 HE1 HIS A 27 20.121 -12.210 6.790 1.00 22.14 H new ATOM 0 HE2 HIS A 27 19.941 -14.278 5.317 1.00 70.24 H new ATOM 380 N ARG A 28 13.258 -12.299 7.104 1.00 13.43 N ATOM 381 CA ARG A 28 12.757 -12.039 8.449 1.00 41.12 C ATOM 382 C ARG A 28 12.381 -13.341 9.150 1.00 62.12 C ATOM 383 O ARG A 28 12.759 -13.571 10.299 1.00 31.35 O ATOM 384 CB ARG A 28 11.544 -11.108 8.393 1.00 21.45 C ATOM 385 CG ARG A 28 11.426 -10.189 9.598 1.00 21.33 C ATOM 386 CD ARG A 28 12.431 -9.050 9.530 1.00 12.22 C ATOM 387 NE ARG A 28 12.854 -8.613 10.858 1.00 14.20 N ATOM 388 CZ ARG A 28 12.084 -7.907 11.679 1.00 32.32 C ATOM 389 NH1 ARG A 28 10.858 -7.561 11.311 1.00 61.33 N ATOM 390 NH2 ARG A 28 12.540 -7.547 12.872 1.00 13.11 N ATOM 0 H ARG A 28 12.685 -11.906 6.357 1.00 13.43 H new ATOM 0 HA ARG A 28 13.551 -11.556 9.019 1.00 41.12 H new ATOM 0 HB2 ARG A 28 11.603 -10.502 7.489 1.00 21.45 H new ATOM 0 HB3 ARG A 28 10.638 -11.709 8.315 1.00 21.45 H new ATOM 0 HG2 ARG A 28 10.416 -9.782 9.649 1.00 21.33 H new ATOM 0 HG3 ARG A 28 11.585 -10.762 10.511 1.00 21.33 H new ATOM 0 HD2 ARG A 28 13.303 -9.369 8.959 1.00 12.22 H new ATOM 0 HD3 ARG A 28 11.990 -8.209 8.995 1.00 12.22 H new ATOM 0 HE ARG A 28 13.792 -8.863 11.172 1.00 14.20 H new ATOM 0 HH11 ARG A 28 10.503 -7.837 10.395 1.00 61.33 H new ATOM 0 HH12 ARG A 28 10.269 -7.019 11.944 1.00 61.33 H new ATOM 0 HH21 ARG A 28 13.482 -7.812 13.159 1.00 13.11 H new ATOM 0 HH22 ARG A 28 11.948 -7.005 13.502 1.00 13.11 H new ATOM 404 N LEU A 29 11.635 -14.189 8.451 1.00 62.24 N ATOM 405 CA LEU A 29 11.207 -15.469 9.006 1.00 42.44 C ATOM 406 C LEU A 29 12.409 -16.347 9.339 1.00 11.10 C ATOM 407 O LEU A 29 12.331 -17.221 10.201 1.00 31.43 O ATOM 408 CB LEU A 29 10.289 -16.193 8.019 1.00 25.34 C ATOM 409 CG LEU A 29 10.986 -16.979 6.908 1.00 72.13 C ATOM 410 CD1 LEU A 29 11.047 -18.458 7.257 1.00 54.01 C ATOM 411 CD2 LEU A 29 10.271 -16.772 5.580 1.00 5.42 C ATOM 0 H LEU A 29 11.314 -14.014 7.499 1.00 62.24 H new ATOM 0 HA LEU A 29 10.658 -15.273 9.927 1.00 42.44 H new ATOM 0 HB2 LEU A 29 9.655 -16.880 8.580 1.00 25.34 H new ATOM 0 HB3 LEU A 29 9.631 -15.456 7.558 1.00 25.34 H new ATOM 0 HG LEU A 29 12.006 -16.607 6.811 1.00 72.13 H new ATOM 0 HD11 LEU A 29 11.546 -19.001 6.455 1.00 54.01 H new ATOM 0 HD12 LEU A 29 11.603 -18.590 8.185 1.00 54.01 H new ATOM 0 HD13 LEU A 29 10.035 -18.844 7.382 1.00 54.01 H new ATOM 0 HD21 LEU A 29 10.780 -17.338 4.800 1.00 5.42 H new ATOM 0 HD22 LEU A 29 9.240 -17.116 5.664 1.00 5.42 H new ATOM 0 HD23 LEU A 29 10.280 -15.713 5.323 1.00 5.42 H new ATOM 423 N ALA A 30 13.520 -16.106 8.651 1.00 23.11 N ATOM 424 CA ALA A 30 14.740 -16.872 8.877 1.00 13.02 C ATOM 425 C ALA A 30 15.131 -16.859 10.351 1.00 40.30 C ATOM 426 O ALA A 30 15.399 -17.904 10.941 1.00 60.30 O ATOM 427 CB ALA A 30 15.873 -16.324 8.023 1.00 2.31 C ATOM 0 H ALA A 30 13.601 -15.386 7.933 1.00 23.11 H new ATOM 0 HA ALA A 30 14.550 -17.906 8.588 1.00 13.02 H new ATOM 0 HB1 ALA A 30 16.777 -16.905 8.202 1.00 2.31 H new ATOM 0 HB2 ALA A 30 15.600 -16.392 6.970 1.00 2.31 H new ATOM 0 HB3 ALA A 30 16.054 -15.281 8.284 1.00 2.31 H new ATOM 433 N ASN A 31 15.162 -15.667 10.939 1.00 24.44 N ATOM 434 CA ASN A 31 15.523 -15.518 12.345 1.00 74.32 C ATOM 435 C ASN A 31 14.281 -15.554 13.231 1.00 24.22 C ATOM 436 O ASN A 31 14.343 -15.973 14.386 1.00 14.35 O ATOM 437 CB ASN A 31 16.281 -14.207 12.562 1.00 34.22 C ATOM 438 CG ASN A 31 16.861 -14.100 13.959 1.00 44.10 C ATOM 439 OD1 ASN A 31 16.268 -13.484 14.844 1.00 31.25 O ATOM 440 ND2 ASN A 31 18.028 -14.700 14.162 1.00 23.50 N ATOM 0 H ASN A 31 14.942 -14.791 10.465 1.00 24.44 H new ATOM 0 HA ASN A 31 16.168 -16.352 12.620 1.00 74.32 H new ATOM 0 HB2 ASN A 31 17.085 -14.130 11.831 1.00 34.22 H new ATOM 0 HB3 ASN A 31 15.608 -13.368 12.385 1.00 34.22 H new ATOM 0 HD21 ASN A 31 18.468 -14.661 15.081 1.00 23.50 H new ATOM 0 HD22 ASN A 31 18.484 -15.200 13.399 1.00 23.50 H new ATOM 447 N GLY A 32 13.155 -15.112 12.681 1.00 75.42 N ATOM 448 CA GLY A 32 11.915 -15.103 13.435 1.00 54.22 C ATOM 449 C GLY A 32 11.230 -13.751 13.407 1.00 54.10 C ATOM 450 O GLY A 32 11.479 -12.903 14.263 1.00 51.02 O ATOM 0 H GLY A 32 13.079 -14.760 11.727 1.00 75.42 H new ATOM 0 HA2 GLY A 32 11.241 -15.857 13.029 1.00 54.22 H new ATOM 0 HA3 GLY A 32 12.120 -15.382 14.469 1.00 54.22 H new ATOM 454 N GLY A 33 10.364 -13.548 12.418 1.00 13.04 N ATOM 455 CA GLY A 33 9.655 -12.287 12.300 1.00 44.11 C ATOM 456 C GLY A 33 8.311 -12.439 11.616 1.00 45.24 C ATOM 457 O GLY A 33 7.739 -11.462 11.134 1.00 32.32 O ATOM 0 H GLY A 33 10.141 -14.234 11.697 1.00 13.04 H new ATOM 0 HA2 GLY A 33 9.508 -11.862 13.293 1.00 44.11 H new ATOM 0 HA3 GLY A 33 10.267 -11.581 11.739 1.00 44.11 H new ATOM 461 N ASN A 34 7.808 -13.668 11.571 1.00 54.13 N ATOM 462 CA ASN A 34 6.523 -13.945 10.938 1.00 41.32 C ATOM 463 C ASN A 34 6.552 -13.567 9.460 1.00 63.01 C ATOM 464 O ASN A 34 5.662 -12.876 8.967 1.00 34.03 O ATOM 465 CB ASN A 34 5.405 -13.180 11.649 1.00 2.12 C ATOM 466 CG ASN A 34 5.617 -13.109 13.149 1.00 1.22 C ATOM 467 OD1 ASN A 34 5.966 -14.103 13.786 1.00 42.12 O ATOM 468 ND2 ASN A 34 5.406 -11.929 13.721 1.00 10.00 N ATOM 0 H ASN A 34 8.270 -14.488 11.965 1.00 54.13 H new ATOM 0 HA ASN A 34 6.330 -15.015 11.018 1.00 41.32 H new ATOM 0 HB2 ASN A 34 5.346 -12.169 11.245 1.00 2.12 H new ATOM 0 HB3 ASN A 34 4.450 -13.662 11.442 1.00 2.12 H new ATOM 0 HD21 ASN A 34 5.533 -11.820 14.727 1.00 10.00 H new ATOM 0 HD22 ASN A 34 5.118 -11.132 13.154 1.00 10.00 H new ATOM 475 N GLY A 35 7.583 -14.027 8.757 1.00 4.43 N ATOM 476 CA GLY A 35 7.709 -13.727 7.343 1.00 65.42 C ATOM 477 C GLY A 35 7.433 -14.934 6.468 1.00 31.01 C ATOM 478 O GLY A 35 7.956 -15.038 5.358 1.00 31.44 O ATOM 0 H GLY A 35 8.333 -14.602 9.142 1.00 4.43 H new ATOM 0 HA2 GLY A 35 7.017 -12.926 7.081 1.00 65.42 H new ATOM 0 HA3 GLY A 35 8.715 -13.358 7.141 1.00 65.42 H new