USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 5 CYS SG : rot -129:sc= 0.985 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -38:sc= 0.844 USER MOD Single : A 21 SER OG : rot 180:sc= -0.239 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.784 -4.626 -1.632 1.00 54.51 N ATOM 2 CA GLY A 1 1.495 -4.260 -2.843 1.00 24.31 C ATOM 3 C GLY A 1 0.636 -3.459 -3.801 1.00 64.21 C ATOM 4 O GLY A 1 -0.188 -4.019 -4.523 1.00 24.12 O ATOM 0 H1 GLY A 1 1.415 -5.172 -1.011 1.00 54.51 H new ATOM 0 H2 GLY A 1 0.472 -3.765 -1.139 1.00 54.51 H new ATOM 0 H3 GLY A 1 -0.045 -5.204 -1.877 1.00 54.51 H new ATOM 0 HA2 GLY A 1 2.379 -3.679 -2.580 1.00 24.31 H new ATOM 0 HA3 GLY A 1 1.845 -5.164 -3.342 1.00 24.31 H new ATOM 8 N ASN A 2 0.828 -2.144 -3.807 1.00 1.00 N ATOM 9 CA ASN A 2 0.062 -1.264 -4.682 1.00 43.13 C ATOM 10 C ASN A 2 0.652 -1.249 -6.089 1.00 41.33 C ATOM 11 O ASN A 2 1.870 -1.229 -6.262 1.00 63.14 O ATOM 12 CB ASN A 2 0.034 0.156 -4.114 1.00 12.23 C ATOM 13 CG ASN A 2 -0.676 0.229 -2.775 1.00 41.15 C ATOM 14 OD1 ASN A 2 -1.783 -0.285 -2.619 1.00 33.42 O ATOM 15 ND2 ASN A 2 -0.039 0.871 -1.803 1.00 34.14 N ATOM 0 H ASN A 2 1.507 -1.664 -3.216 1.00 1.00 H new ATOM 0 HA ASN A 2 -0.957 -1.646 -4.738 1.00 43.13 H new ATOM 0 HB2 ASN A 2 1.055 0.519 -4.001 1.00 12.23 H new ATOM 0 HB3 ASN A 2 -0.463 0.818 -4.823 1.00 12.23 H new ATOM 0 HD21 ASN A 2 -0.467 0.954 -0.881 1.00 34.14 H new ATOM 0 HD22 ASN A 2 0.878 1.282 -1.979 1.00 34.14 H new ATOM 22 N ALA A 3 -0.221 -1.257 -7.091 1.00 71.21 N ATOM 23 CA ALA A 3 0.213 -1.242 -8.483 1.00 15.44 C ATOM 24 C ALA A 3 1.044 0.001 -8.785 1.00 34.23 C ATOM 25 O ALA A 3 1.896 -0.012 -9.672 1.00 53.25 O ATOM 26 CB ALA A 3 -0.991 -1.313 -9.411 1.00 43.32 C ATOM 0 H ALA A 3 -1.233 -1.274 -6.965 1.00 71.21 H new ATOM 0 HA ALA A 3 0.841 -2.117 -8.652 1.00 15.44 H new ATOM 0 HB1 ALA A 3 -0.653 -1.301 -10.447 1.00 43.32 H new ATOM 0 HB2 ALA A 3 -1.544 -2.233 -9.220 1.00 43.32 H new ATOM 0 HB3 ALA A 3 -1.640 -0.456 -9.231 1.00 43.32 H new ATOM 32 N ALA A 4 0.789 1.072 -8.041 1.00 3.40 N ATOM 33 CA ALA A 4 1.515 2.322 -8.229 1.00 1.42 C ATOM 34 C ALA A 4 2.971 2.182 -7.797 1.00 11.10 C ATOM 35 O ALA A 4 3.886 2.553 -8.533 1.00 10.13 O ATOM 36 CB ALA A 4 0.840 3.446 -7.457 1.00 15.10 C ATOM 0 H ALA A 4 0.086 1.099 -7.303 1.00 3.40 H new ATOM 0 HA ALA A 4 1.500 2.565 -9.291 1.00 1.42 H new ATOM 0 HB1 ALA A 4 1.393 4.373 -7.607 1.00 15.10 H new ATOM 0 HB2 ALA A 4 -0.182 3.571 -7.815 1.00 15.10 H new ATOM 0 HB3 ALA A 4 0.825 3.200 -6.395 1.00 15.10 H new ATOM 42 N CYS A 5 3.179 1.645 -6.599 1.00 52.24 N ATOM 43 CA CYS A 5 4.523 1.457 -6.068 1.00 63.23 C ATOM 44 C CYS A 5 5.305 0.453 -6.911 1.00 3.03 C ATOM 45 O CYS A 5 6.520 0.572 -7.069 1.00 3.00 O ATOM 46 CB CYS A 5 4.458 0.979 -4.616 1.00 43.31 C ATOM 47 SG CYS A 5 5.817 1.594 -3.570 1.00 20.01 S ATOM 0 H CYS A 5 2.433 1.332 -5.978 1.00 52.24 H new ATOM 0 HA CYS A 5 5.039 2.416 -6.105 1.00 63.23 H new ATOM 0 HB2 CYS A 5 3.509 1.295 -4.183 1.00 43.31 H new ATOM 0 HB3 CYS A 5 4.468 -0.111 -4.603 1.00 43.31 H new ATOM 0 HG CYS A 5 6.373 0.596 -2.950 1.00 20.01 H new ATOM 52 N VAL A 6 4.599 -0.536 -7.450 1.00 2.03 N ATOM 53 CA VAL A 6 5.226 -1.560 -8.277 1.00 52.12 C ATOM 54 C VAL A 6 6.004 -0.935 -9.430 1.00 1.15 C ATOM 55 O VAL A 6 7.109 -1.370 -9.753 1.00 65.24 O ATOM 56 CB VAL A 6 4.181 -2.537 -8.848 1.00 61.10 C ATOM 57 CG1 VAL A 6 4.850 -3.575 -9.737 1.00 13.41 C ATOM 58 CG2 VAL A 6 3.407 -3.207 -7.722 1.00 44.43 C ATOM 0 H VAL A 6 3.593 -0.650 -7.329 1.00 2.03 H new ATOM 0 HA VAL A 6 5.914 -2.109 -7.634 1.00 52.12 H new ATOM 0 HB VAL A 6 3.476 -1.972 -9.457 1.00 61.10 H new ATOM 0 HG11 VAL A 6 4.096 -4.256 -10.131 1.00 13.41 H new ATOM 0 HG12 VAL A 6 5.355 -3.075 -10.563 1.00 13.41 H new ATOM 0 HG13 VAL A 6 5.579 -4.138 -9.154 1.00 13.41 H new ATOM 0 HG21 VAL A 6 2.673 -3.894 -8.143 1.00 44.43 H new ATOM 0 HG22 VAL A 6 4.097 -3.760 -7.085 1.00 44.43 H new ATOM 0 HG23 VAL A 6 2.896 -2.448 -7.130 1.00 44.43 H new ATOM 68 N ILE A 7 5.420 0.088 -10.045 1.00 21.15 N ATOM 69 CA ILE A 7 6.060 0.774 -11.160 1.00 52.02 C ATOM 70 C ILE A 7 7.365 1.432 -10.725 1.00 52.32 C ATOM 71 O ILE A 7 8.244 1.693 -11.545 1.00 40.32 O ATOM 72 CB ILE A 7 5.135 1.845 -11.767 1.00 51.42 C ATOM 73 CG1 ILE A 7 3.837 1.207 -12.265 1.00 35.11 C ATOM 74 CG2 ILE A 7 5.841 2.575 -12.900 1.00 62.43 C ATOM 75 CD1 ILE A 7 2.670 2.168 -12.312 1.00 53.31 C ATOM 0 H ILE A 7 4.505 0.460 -9.790 1.00 21.15 H new ATOM 0 HA ILE A 7 6.272 0.018 -11.916 1.00 52.02 H new ATOM 0 HB ILE A 7 4.887 2.570 -10.992 1.00 51.42 H new ATOM 0 HG12 ILE A 7 4.002 0.799 -13.262 1.00 35.11 H new ATOM 0 HG13 ILE A 7 3.581 0.369 -11.616 1.00 35.11 H new ATOM 0 HG21 ILE A 7 5.174 3.329 -13.319 1.00 62.43 H new ATOM 0 HG22 ILE A 7 6.740 3.058 -12.517 1.00 62.43 H new ATOM 0 HG23 ILE A 7 6.116 1.862 -13.677 1.00 62.43 H new ATOM 0 HD11 ILE A 7 1.784 1.647 -12.674 1.00 53.31 H new ATOM 0 HD12 ILE A 7 2.479 2.557 -11.312 1.00 53.31 H new ATOM 0 HD13 ILE A 7 2.905 2.994 -12.984 1.00 53.31 H new ATOM 87 N GLY A 8 7.484 1.697 -9.428 1.00 22.04 N ATOM 88 CA GLY A 8 8.686 2.321 -8.905 1.00 52.04 C ATOM 89 C GLY A 8 9.616 1.324 -8.243 1.00 12.12 C ATOM 90 O GLY A 8 10.789 1.618 -8.009 1.00 75.11 O ATOM 0 H GLY A 8 6.770 1.491 -8.730 1.00 22.04 H new ATOM 0 HA2 GLY A 8 9.214 2.822 -9.716 1.00 52.04 H new ATOM 0 HA3 GLY A 8 8.408 3.089 -8.183 1.00 52.04 H new ATOM 94 N CYS A 9 9.092 0.142 -7.937 1.00 63.54 N ATOM 95 CA CYS A 9 9.882 -0.902 -7.296 1.00 23.24 C ATOM 96 C CYS A 9 10.464 -1.859 -8.332 1.00 72.31 C ATOM 97 O CYS A 9 10.829 -2.991 -8.011 1.00 52.32 O ATOM 98 CB CYS A 9 9.024 -1.678 -6.294 1.00 52.43 C ATOM 99 SG CYS A 9 8.849 -0.860 -4.676 1.00 35.44 S ATOM 0 H CYS A 9 8.123 -0.117 -8.123 1.00 63.54 H new ATOM 0 HA CYS A 9 10.706 -0.424 -6.766 1.00 23.24 H new ATOM 0 HB2 CYS A 9 8.033 -1.830 -6.722 1.00 52.43 H new ATOM 0 HB3 CYS A 9 9.462 -2.665 -6.145 1.00 52.43 H new ATOM 104 N ILE A 10 10.547 -1.397 -9.575 1.00 74.11 N ATOM 105 CA ILE A 10 11.085 -2.211 -10.658 1.00 33.11 C ATOM 106 C ILE A 10 12.567 -2.500 -10.444 1.00 53.03 C ATOM 107 O ILE A 10 13.097 -3.487 -10.952 1.00 41.25 O ATOM 108 CB ILE A 10 10.899 -1.525 -12.024 1.00 53.31 C ATOM 109 CG1 ILE A 10 9.447 -1.075 -12.200 1.00 32.20 C ATOM 110 CG2 ILE A 10 11.308 -2.464 -13.149 1.00 1.13 C ATOM 111 CD1 ILE A 10 8.454 -2.216 -12.178 1.00 61.31 C ATOM 0 H ILE A 10 10.249 -0.463 -9.857 1.00 74.11 H new ATOM 0 HA ILE A 10 10.530 -3.149 -10.654 1.00 33.11 H new ATOM 0 HB ILE A 10 11.540 -0.644 -12.061 1.00 53.31 H new ATOM 0 HG12 ILE A 10 9.195 -0.370 -11.408 1.00 32.20 H new ATOM 0 HG13 ILE A 10 9.353 -0.540 -13.145 1.00 32.20 H new ATOM 0 HG21 ILE A 10 11.171 -1.964 -14.108 1.00 1.13 H new ATOM 0 HG22 ILE A 10 12.356 -2.739 -13.030 1.00 1.13 H new ATOM 0 HG23 ILE A 10 10.691 -3.362 -13.116 1.00 1.13 H new ATOM 0 HD11 ILE A 10 7.446 -1.823 -12.308 1.00 61.31 H new ATOM 0 HD12 ILE A 10 8.680 -2.911 -12.987 1.00 61.31 H new ATOM 0 HD13 ILE A 10 8.520 -2.737 -11.223 1.00 61.31 H new ATOM 123 N GLY A 11 13.230 -1.632 -9.687 1.00 2.15 N ATOM 124 CA GLY A 11 14.645 -1.812 -9.417 1.00 72.10 C ATOM 125 C GLY A 11 15.429 -0.522 -9.551 1.00 65.11 C ATOM 126 O GLY A 11 16.296 -0.402 -10.417 1.00 1.11 O ATOM 0 H GLY A 11 12.813 -0.807 -9.256 1.00 2.15 H new ATOM 0 HA2 GLY A 11 14.772 -2.208 -8.409 1.00 72.10 H new ATOM 0 HA3 GLY A 11 15.052 -2.554 -10.104 1.00 72.10 H new ATOM 130 N SER A 12 15.125 0.446 -8.693 1.00 14.11 N ATOM 131 CA SER A 12 15.804 1.736 -8.723 1.00 20.01 C ATOM 132 C SER A 12 17.091 1.691 -7.905 1.00 42.11 C ATOM 133 O SER A 12 18.174 1.983 -8.413 1.00 62.34 O ATOM 134 CB SER A 12 14.883 2.834 -8.186 1.00 64.32 C ATOM 135 OG SER A 12 13.806 3.076 -9.075 1.00 24.42 O ATOM 0 H SER A 12 14.413 0.361 -7.968 1.00 14.11 H new ATOM 0 HA SER A 12 16.059 1.961 -9.759 1.00 20.01 H new ATOM 0 HB2 SER A 12 14.495 2.542 -7.210 1.00 64.32 H new ATOM 0 HB3 SER A 12 15.452 3.752 -8.041 1.00 64.32 H new ATOM 0 HG SER A 12 13.231 3.780 -8.709 1.00 24.42 H new ATOM 141 N CYS A 13 16.965 1.324 -6.634 1.00 72.33 N ATOM 142 CA CYS A 13 18.116 1.240 -5.744 1.00 10.32 C ATOM 143 C CYS A 13 19.197 0.340 -6.335 1.00 41.31 C ATOM 144 O CYS A 13 20.382 0.501 -6.043 1.00 22.20 O ATOM 145 CB CYS A 13 17.690 0.711 -4.373 1.00 75.22 C ATOM 146 SG CYS A 13 16.715 -0.827 -4.440 1.00 51.25 S ATOM 0 H CYS A 13 16.076 1.080 -6.197 1.00 72.33 H new ATOM 0 HA CYS A 13 18.527 2.243 -5.628 1.00 10.32 H new ATOM 0 HB2 CYS A 13 18.581 0.538 -3.769 1.00 75.22 H new ATOM 0 HB3 CYS A 13 17.105 1.478 -3.865 1.00 75.22 H new ATOM 151 N VAL A 14 18.780 -0.607 -7.169 1.00 32.32 N ATOM 152 CA VAL A 14 19.712 -1.532 -7.803 1.00 35.32 C ATOM 153 C VAL A 14 20.841 -0.783 -8.501 1.00 13.31 C ATOM 154 O VAL A 14 22.018 -1.075 -8.288 1.00 12.33 O ATOM 155 CB VAL A 14 18.998 -2.433 -8.828 1.00 34.41 C ATOM 156 CG1 VAL A 14 19.984 -3.397 -9.470 1.00 33.31 C ATOM 157 CG2 VAL A 14 17.854 -3.189 -8.167 1.00 42.35 C ATOM 0 H VAL A 14 17.803 -0.754 -7.421 1.00 32.32 H new ATOM 0 HA VAL A 14 20.128 -2.154 -7.011 1.00 35.32 H new ATOM 0 HB VAL A 14 18.581 -1.802 -9.613 1.00 34.41 H new ATOM 0 HG11 VAL A 14 19.461 -4.025 -10.191 1.00 33.31 H new ATOM 0 HG12 VAL A 14 20.765 -2.833 -9.979 1.00 33.31 H new ATOM 0 HG13 VAL A 14 20.433 -4.025 -8.700 1.00 33.31 H new ATOM 0 HG21 VAL A 14 17.361 -3.821 -8.906 1.00 42.35 H new ATOM 0 HG22 VAL A 14 18.246 -3.810 -7.362 1.00 42.35 H new ATOM 0 HG23 VAL A 14 17.135 -2.478 -7.760 1.00 42.35 H new ATOM 167 N ILE A 15 20.474 0.185 -9.335 1.00 22.42 N ATOM 168 CA ILE A 15 21.457 0.978 -10.063 1.00 72.52 C ATOM 169 C ILE A 15 22.314 1.802 -9.109 1.00 41.10 C ATOM 170 O ILE A 15 23.432 2.194 -9.444 1.00 22.55 O ATOM 171 CB ILE A 15 20.780 1.922 -11.074 1.00 43.02 C ATOM 172 CG1 ILE A 15 19.946 1.120 -12.075 1.00 51.10 C ATOM 173 CG2 ILE A 15 21.825 2.759 -11.798 1.00 14.24 C ATOM 174 CD1 ILE A 15 18.484 1.019 -11.699 1.00 40.53 C ATOM 0 H ILE A 15 19.504 0.439 -9.523 1.00 22.42 H new ATOM 0 HA ILE A 15 22.092 0.276 -10.603 1.00 72.52 H new ATOM 0 HB ILE A 15 20.115 2.594 -10.532 1.00 43.02 H new ATOM 0 HG12 ILE A 15 20.029 1.583 -13.058 1.00 51.10 H new ATOM 0 HG13 ILE A 15 20.361 0.116 -12.160 1.00 51.10 H new ATOM 0 HG21 ILE A 15 21.332 3.421 -12.509 1.00 14.24 H new ATOM 0 HG22 ILE A 15 22.381 3.354 -11.073 1.00 14.24 H new ATOM 0 HG23 ILE A 15 22.512 2.102 -12.331 1.00 14.24 H new ATOM 0 HD11 ILE A 15 17.954 0.437 -12.453 1.00 40.53 H new ATOM 0 HD12 ILE A 15 18.391 0.528 -10.730 1.00 40.53 H new ATOM 0 HD13 ILE A 15 18.053 2.019 -11.643 1.00 40.53 H new ATOM 186 N SER A 16 21.783 2.061 -7.918 1.00 51.14 N ATOM 187 CA SER A 16 22.499 2.841 -6.915 1.00 55.04 C ATOM 188 C SER A 16 23.265 1.928 -5.963 1.00 15.45 C ATOM 189 O SER A 16 23.729 2.364 -4.910 1.00 25.43 O ATOM 190 CB SER A 16 21.522 3.716 -6.127 1.00 41.01 C ATOM 191 OG SER A 16 22.212 4.568 -5.229 1.00 53.43 O ATOM 0 H SER A 16 20.860 1.742 -7.624 1.00 51.14 H new ATOM 0 HA SER A 16 23.215 3.482 -7.430 1.00 55.04 H new ATOM 0 HB2 SER A 16 20.927 4.315 -6.817 1.00 41.01 H new ATOM 0 HB3 SER A 16 20.828 3.084 -5.573 1.00 41.01 H new ATOM 0 HG SER A 16 22.970 4.086 -4.838 1.00 53.43 H new ATOM 197 N GLU A 17 23.391 0.660 -6.341 1.00 51.31 N ATOM 198 CA GLU A 17 24.100 -0.314 -5.520 1.00 34.30 C ATOM 199 C GLU A 17 23.608 -0.269 -4.076 1.00 72.51 C ATOM 200 O GLU A 17 24.371 -0.507 -3.141 1.00 43.21 O ATOM 201 CB GLU A 17 25.607 -0.053 -5.565 1.00 54.23 C ATOM 202 CG GLU A 17 26.241 -0.382 -6.906 1.00 43.51 C ATOM 203 CD GLU A 17 27.696 0.040 -6.982 1.00 52.21 C ATOM 204 OE1 GLU A 17 27.968 1.255 -6.888 1.00 14.34 O ATOM 205 OE2 GLU A 17 28.562 -0.846 -7.136 1.00 5.12 O ATOM 0 H GLU A 17 23.012 0.284 -7.210 1.00 51.31 H new ATOM 0 HA GLU A 17 23.899 -1.306 -5.924 1.00 34.30 H new ATOM 0 HB2 GLU A 17 25.793 0.995 -5.332 1.00 54.23 H new ATOM 0 HB3 GLU A 17 26.093 -0.643 -4.788 1.00 54.23 H new ATOM 0 HG2 GLU A 17 26.168 -1.455 -7.085 1.00 43.51 H new ATOM 0 HG3 GLU A 17 25.681 0.113 -7.700 1.00 43.51 H new ATOM 212 N GLY A 18 22.326 0.038 -3.903 1.00 34.41 N ATOM 213 CA GLY A 18 21.753 0.109 -2.571 1.00 63.03 C ATOM 214 C GLY A 18 21.335 -1.250 -2.047 1.00 34.15 C ATOM 215 O GLY A 18 20.752 -2.052 -2.777 1.00 64.31 O ATOM 0 H GLY A 18 21.674 0.239 -4.661 1.00 34.41 H new ATOM 0 HA2 GLY A 18 22.480 0.550 -1.889 1.00 63.03 H new ATOM 0 HA3 GLY A 18 20.887 0.771 -2.586 1.00 63.03 H new ATOM 219 N ILE A 19 21.633 -1.510 -0.778 1.00 74.21 N ATOM 220 CA ILE A 19 21.283 -2.782 -0.157 1.00 45.12 C ATOM 221 C ILE A 19 19.772 -2.925 -0.010 1.00 65.40 C ATOM 222 O ILE A 19 19.257 -4.029 0.163 1.00 1.15 O ATOM 223 CB ILE A 19 21.939 -2.931 1.228 1.00 4.23 C ATOM 224 CG1 ILE A 19 23.451 -2.718 1.127 1.00 41.24 C ATOM 225 CG2 ILE A 19 21.630 -4.299 1.816 1.00 22.43 C ATOM 226 CD1 ILE A 19 24.145 -2.660 2.470 1.00 71.35 C ATOM 0 H ILE A 19 22.116 -0.857 -0.160 1.00 74.21 H new ATOM 0 HA ILE A 19 21.657 -3.567 -0.814 1.00 45.12 H new ATOM 0 HB ILE A 19 21.528 -2.170 1.892 1.00 4.23 H new ATOM 0 HG12 ILE A 19 23.885 -3.526 0.538 1.00 41.24 H new ATOM 0 HG13 ILE A 19 23.644 -1.791 0.587 1.00 41.24 H new ATOM 0 HG21 ILE A 19 22.101 -4.389 2.795 1.00 22.43 H new ATOM 0 HG22 ILE A 19 20.551 -4.415 1.920 1.00 22.43 H new ATOM 0 HG23 ILE A 19 22.016 -5.075 1.155 1.00 22.43 H new ATOM 0 HD11 ILE A 19 25.214 -2.507 2.321 1.00 71.35 H new ATOM 0 HD12 ILE A 19 23.738 -1.835 3.054 1.00 71.35 H new ATOM 0 HD13 ILE A 19 23.983 -3.596 3.004 1.00 71.35 H new ATOM 238 N GLY A 20 19.067 -1.801 -0.082 1.00 53.23 N ATOM 239 CA GLY A 20 17.621 -1.823 0.043 1.00 1.11 C ATOM 240 C GLY A 20 16.924 -1.909 -1.300 1.00 71.51 C ATOM 241 O GLY A 20 15.788 -1.459 -1.448 1.00 32.14 O ATOM 0 H GLY A 20 19.471 -0.875 -0.225 1.00 53.23 H new ATOM 0 HA2 GLY A 20 17.325 -2.674 0.657 1.00 1.11 H new ATOM 0 HA3 GLY A 20 17.291 -0.924 0.563 1.00 1.11 H new ATOM 245 N SER A 21 17.606 -2.489 -2.283 1.00 0.50 N ATOM 246 CA SER A 21 17.047 -2.628 -3.623 1.00 1.44 C ATOM 247 C SER A 21 15.836 -3.556 -3.612 1.00 42.34 C ATOM 248 O SER A 21 14.738 -3.167 -4.012 1.00 13.35 O ATOM 249 CB SER A 21 18.107 -3.164 -4.587 1.00 52.21 C ATOM 250 OG SER A 21 18.561 -4.445 -4.185 1.00 55.24 O ATOM 0 H SER A 21 18.546 -2.870 -2.177 1.00 0.50 H new ATOM 0 HA SER A 21 16.725 -1.643 -3.960 1.00 1.44 H new ATOM 0 HB2 SER A 21 17.692 -3.221 -5.593 1.00 52.21 H new ATOM 0 HB3 SER A 21 18.949 -2.473 -4.628 1.00 52.21 H new ATOM 0 HG SER A 21 19.236 -4.766 -4.818 1.00 55.24 H new ATOM 255 N LEU A 22 16.045 -4.785 -3.154 1.00 12.35 N ATOM 256 CA LEU A 22 14.971 -5.770 -3.090 1.00 62.34 C ATOM 257 C LEU A 22 13.818 -5.265 -2.230 1.00 13.31 C ATOM 258 O LEU A 22 12.649 -5.488 -2.546 1.00 40.33 O ATOM 259 CB LEU A 22 15.498 -7.093 -2.531 1.00 4.32 C ATOM 260 CG LEU A 22 15.104 -8.353 -3.302 1.00 44.34 C ATOM 261 CD1 LEU A 22 13.601 -8.571 -3.236 1.00 52.11 C ATOM 262 CD2 LEU A 22 15.568 -8.259 -4.749 1.00 24.53 C ATOM 0 H LEU A 22 16.948 -5.123 -2.822 1.00 12.35 H new ATOM 0 HA LEU A 22 14.600 -5.932 -4.102 1.00 62.34 H new ATOM 0 HB2 LEU A 22 16.586 -7.040 -2.493 1.00 4.32 H new ATOM 0 HB3 LEU A 22 15.148 -7.195 -1.504 1.00 4.32 H new ATOM 0 HG LEU A 22 15.595 -9.208 -2.838 1.00 44.34 H new ATOM 0 HD11 LEU A 22 13.339 -9.472 -3.790 1.00 52.11 H new ATOM 0 HD12 LEU A 22 13.295 -8.683 -2.196 1.00 52.11 H new ATOM 0 HD13 LEU A 22 13.089 -7.714 -3.674 1.00 52.11 H new ATOM 0 HD21 LEU A 22 15.279 -9.164 -5.283 1.00 24.53 H new ATOM 0 HD22 LEU A 22 15.105 -7.394 -5.224 1.00 24.53 H new ATOM 0 HD23 LEU A 22 16.652 -8.151 -4.777 1.00 24.53 H new ATOM 274 N VAL A 23 14.154 -4.581 -1.141 1.00 1.41 N ATOM 275 CA VAL A 23 13.147 -4.040 -0.236 1.00 53.12 C ATOM 276 C VAL A 23 12.739 -2.630 -0.647 1.00 51.34 C ATOM 277 O VAL A 23 12.045 -1.933 0.091 1.00 13.42 O ATOM 278 CB VAL A 23 13.655 -4.012 1.218 1.00 70.25 C ATOM 279 CG1 VAL A 23 14.014 -5.415 1.685 1.00 52.52 C ATOM 280 CG2 VAL A 23 14.848 -3.077 1.347 1.00 54.32 C ATOM 0 H VAL A 23 15.117 -4.388 -0.864 1.00 1.41 H new ATOM 0 HA VAL A 23 12.281 -4.698 -0.298 1.00 53.12 H new ATOM 0 HB VAL A 23 12.856 -3.635 1.857 1.00 70.25 H new ATOM 0 HG11 VAL A 23 14.371 -5.376 2.714 1.00 52.52 H new ATOM 0 HG12 VAL A 23 13.132 -6.053 1.631 1.00 52.52 H new ATOM 0 HG13 VAL A 23 14.797 -5.822 1.045 1.00 52.52 H new ATOM 0 HG21 VAL A 23 15.194 -3.069 2.381 1.00 54.32 H new ATOM 0 HG22 VAL A 23 15.653 -3.422 0.697 1.00 54.32 H new ATOM 0 HG23 VAL A 23 14.553 -2.069 1.055 1.00 54.32 H new ATOM 290 N GLY A 24 13.175 -2.215 -1.833 1.00 63.21 N ATOM 291 CA GLY A 24 12.845 -0.890 -2.323 1.00 44.40 C ATOM 292 C GLY A 24 11.361 -0.719 -2.581 1.00 24.43 C ATOM 293 O GLY A 24 10.867 0.403 -2.695 1.00 64.11 O ATOM 0 H GLY A 24 13.751 -2.773 -2.463 1.00 63.21 H new ATOM 0 HA2 GLY A 24 13.172 -0.146 -1.597 1.00 44.40 H new ATOM 0 HA3 GLY A 24 13.395 -0.700 -3.245 1.00 44.40 H new ATOM 297 N THR A 25 10.646 -1.836 -2.674 1.00 65.42 N ATOM 298 CA THR A 25 9.211 -1.806 -2.923 1.00 72.40 C ATOM 299 C THR A 25 8.475 -1.069 -1.810 1.00 42.43 C ATOM 300 O THR A 25 7.364 -0.579 -2.007 1.00 13.51 O ATOM 301 CB THR A 25 8.633 -3.229 -3.050 1.00 12.41 C ATOM 302 OG1 THR A 25 8.543 -3.838 -1.757 1.00 63.12 O ATOM 303 CG2 THR A 25 9.499 -4.085 -3.961 1.00 74.32 C ATOM 0 H THR A 25 11.038 -2.773 -2.580 1.00 65.42 H new ATOM 0 HA THR A 25 9.065 -1.276 -3.864 1.00 72.40 H new ATOM 0 HB THR A 25 7.637 -3.156 -3.486 1.00 12.41 H new ATOM 0 HG1 THR A 25 8.173 -4.741 -1.846 1.00 63.12 H new ATOM 0 HG21 THR A 25 9.071 -5.085 -4.035 1.00 74.32 H new ATOM 0 HG22 THR A 25 9.541 -3.634 -4.952 1.00 74.32 H new ATOM 0 HG23 THR A 25 10.506 -4.151 -3.549 1.00 74.32 H new ATOM 310 N ALA A 26 9.103 -0.993 -0.641 1.00 40.44 N ATOM 311 CA ALA A 26 8.509 -0.312 0.502 1.00 14.32 C ATOM 312 C ALA A 26 8.618 1.202 0.357 1.00 4.34 C ATOM 313 O ALA A 26 7.858 1.951 0.971 1.00 3.54 O ATOM 314 CB ALA A 26 9.172 -0.770 1.793 1.00 51.15 C ATOM 0 H ALA A 26 10.023 -1.395 -0.461 1.00 40.44 H new ATOM 0 HA ALA A 26 7.451 -0.572 0.538 1.00 14.32 H new ATOM 0 HB1 ALA A 26 8.718 -0.253 2.638 1.00 51.15 H new ATOM 0 HB2 ALA A 26 9.037 -1.845 1.910 1.00 51.15 H new ATOM 0 HB3 ALA A 26 10.237 -0.540 1.756 1.00 51.15 H new ATOM 320 N PHE A 27 9.569 1.647 -0.458 1.00 24.25 N ATOM 321 CA PHE A 27 9.780 3.072 -0.681 1.00 54.34 C ATOM 322 C PHE A 27 8.636 3.669 -1.496 1.00 12.40 C ATOM 323 O PHE A 27 8.376 4.872 -1.436 1.00 24.10 O ATOM 324 CB PHE A 27 11.110 3.306 -1.401 1.00 14.51 C ATOM 325 CG PHE A 27 12.311 3.102 -0.522 1.00 55.22 C ATOM 326 CD1 PHE A 27 12.619 1.845 -0.029 1.00 33.21 C ATOM 327 CD2 PHE A 27 13.131 4.168 -0.189 1.00 50.02 C ATOM 328 CE1 PHE A 27 13.723 1.653 0.780 1.00 43.23 C ATOM 329 CE2 PHE A 27 14.237 3.983 0.618 1.00 21.54 C ATOM 330 CZ PHE A 27 14.533 2.724 1.104 1.00 31.15 C ATOM 0 H PHE A 27 10.206 1.041 -0.975 1.00 24.25 H new ATOM 0 HA PHE A 27 9.809 3.566 0.290 1.00 54.34 H new ATOM 0 HB2 PHE A 27 11.176 2.631 -2.255 1.00 14.51 H new ATOM 0 HB3 PHE A 27 11.127 4.322 -1.796 1.00 14.51 H new ATOM 0 HD1 PHE A 27 11.989 1.005 -0.280 1.00 33.21 H new ATOM 0 HD2 PHE A 27 12.903 5.155 -0.564 1.00 50.02 H new ATOM 0 HE1 PHE A 27 13.952 0.668 1.158 1.00 43.23 H new ATOM 0 HE2 PHE A 27 14.870 4.822 0.869 1.00 21.54 H new ATOM 0 HZ PHE A 27 15.396 2.577 1.736 1.00 31.15 H new ATOM 353 N LEU A 29 5.735 3.467 -0.936 1.00 23.42 N ATOM 354 CA LEU A 29 4.696 3.897 -0.007 1.00 73.12 C ATOM 355 C LEU A 29 4.456 5.399 -0.116 1.00 5.41 C ATOM 356 O LEU A 29 3.342 5.877 0.089 1.00 14.32 O ATOM 357 CB LEU A 29 5.083 3.533 1.427 1.00 3.12 C ATOM 358 CG LEU A 29 6.053 4.489 2.123 1.00 32.14 C ATOM 359 CD1 LEU A 29 5.291 5.577 2.863 1.00 15.13 C ATOM 360 CD2 LEU A 29 6.959 3.727 3.079 1.00 64.52 C ATOM 0 HA LEU A 29 3.773 3.380 -0.269 1.00 73.12 H new ATOM 0 HB2 LEU A 29 4.173 3.473 2.024 1.00 3.12 H new ATOM 0 HB3 LEU A 29 5.527 2.537 1.421 1.00 3.12 H new ATOM 0 HG LEU A 29 6.675 4.962 1.363 1.00 32.14 H new ATOM 0 HD11 LEU A 29 5.997 6.248 3.352 1.00 15.13 H new ATOM 0 HD12 LEU A 29 4.685 6.142 2.155 1.00 15.13 H new ATOM 0 HD13 LEU A 29 4.644 5.122 3.613 1.00 15.13 H new ATOM 0 HD21 LEU A 29 7.642 4.423 3.565 1.00 64.52 H new ATOM 0 HD22 LEU A 29 6.353 3.227 3.834 1.00 64.52 H new ATOM 0 HD23 LEU A 29 7.532 2.985 2.523 1.00 64.52 H new ATOM 372 N GLY A 30 5.512 6.140 -0.442 1.00 72.33 N ATOM 373 CA GLY A 30 5.395 7.580 -0.575 1.00 1.11 C ATOM 374 C GLY A 30 4.733 7.991 -1.875 1.00 60.12 C ATOM 375 O GLY A 30 4.351 9.148 -2.046 1.00 52.41 O ATOM 0 H GLY A 30 6.446 5.768 -0.616 1.00 72.33 H new ATOM 0 HA2 GLY A 30 4.819 7.973 0.263 1.00 1.11 H new ATOM 0 HA3 GLY A 30 6.387 8.029 -0.518 1.00 1.11 H new