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= 0.0887 K(o=0.089,f=-3.7!) USER MOD Single : A 5 CYS SG : rot 129:sc= 0.586 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.108 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.800 -1.114 -0.950 1.00 62.22 N ATOM 2 CA GLY A 1 0.244 -1.098 -1.958 1.00 2.10 C ATOM 3 C GLY A 1 -0.148 -0.301 -3.186 1.00 71.14 C ATOM 4 O GLY A 1 -1.046 -0.695 -3.929 1.00 33.00 O ATOM 0 H1 GLY A 1 -0.483 -1.671 -0.131 1.00 62.22 H new ATOM 0 H2 GLY A 1 -1.006 -0.140 -0.648 1.00 62.22 H new ATOM 0 H3 GLY A 1 -1.660 -1.542 -1.348 1.00 62.22 H new ATOM 0 HA2 GLY A 1 1.152 -0.675 -1.529 1.00 2.10 H new ATOM 0 HA3 GLY A 1 0.477 -2.122 -2.252 1.00 2.10 H new ATOM 8 N ASN A 2 0.526 0.824 -3.400 1.00 40.21 N ATOM 9 CA ASN A 2 0.241 1.680 -4.546 1.00 61.01 C ATOM 10 C ASN A 2 0.910 1.141 -5.807 1.00 75.22 C ATOM 11 O ASN A 2 1.968 0.517 -5.742 1.00 62.24 O ATOM 12 CB ASN A 2 0.718 3.108 -4.274 1.00 14.14 C ATOM 13 CG ASN A 2 -0.102 4.143 -5.019 1.00 14.40 C ATOM 14 OD1 ASN A 2 0.001 4.273 -6.239 1.00 22.31 O ATOM 15 ND2 ASN A 2 -0.923 4.887 -4.286 1.00 51.23 N ATOM 0 H ASN A 2 1.273 1.164 -2.795 1.00 40.21 H new ATOM 0 HA ASN A 2 -0.838 1.688 -4.702 1.00 61.01 H new ATOM 0 HB2 ASN A 2 0.665 3.308 -3.204 1.00 14.14 H new ATOM 0 HB3 ASN A 2 1.765 3.200 -4.564 1.00 14.14 H new ATOM 0 HD21 ASN A 2 -1.500 5.600 -4.732 1.00 51.23 H new ATOM 0 HD22 ASN A 2 -0.976 4.745 -3.277 1.00 51.23 H new ATOM 22 N ALA A 3 0.284 1.387 -6.953 1.00 74.14 N ATOM 23 CA ALA A 3 0.819 0.929 -8.230 1.00 33.14 C ATOM 24 C ALA A 3 2.132 1.630 -8.557 1.00 45.25 C ATOM 25 O ALA A 3 3.016 1.051 -9.189 1.00 33.54 O ATOM 26 CB ALA A 3 -0.196 1.158 -9.340 1.00 42.31 C ATOM 0 H ALA A 3 -0.594 1.901 -7.024 1.00 74.14 H new ATOM 0 HA ALA A 3 1.018 -0.140 -8.151 1.00 33.14 H new ATOM 0 HB1 ALA A 3 0.217 0.812 -10.288 1.00 42.31 H new ATOM 0 HB2 ALA A 3 -1.109 0.605 -9.118 1.00 42.31 H new ATOM 0 HB3 ALA A 3 -0.424 2.222 -9.411 1.00 42.31 H new ATOM 32 N ALA A 4 2.254 2.881 -8.125 1.00 41.03 N ATOM 33 CA ALA A 4 3.461 3.661 -8.372 1.00 72.41 C ATOM 34 C ALA A 4 4.650 3.087 -7.609 1.00 43.34 C ATOM 35 O ALA A 4 5.763 3.022 -8.132 1.00 42.13 O ATOM 36 CB ALA A 4 3.237 5.116 -7.988 1.00 72.30 C ATOM 0 H ALA A 4 1.532 3.376 -7.602 1.00 41.03 H new ATOM 0 HA ALA A 4 3.687 3.609 -9.437 1.00 72.41 H new ATOM 0 HB1 ALA A 4 4.146 5.686 -8.178 1.00 72.30 H new ATOM 0 HB2 ALA A 4 2.420 5.527 -8.581 1.00 72.30 H new ATOM 0 HB3 ALA A 4 2.984 5.178 -6.930 1.00 72.30 H new ATOM 42 N CYS A 5 4.409 2.673 -6.370 1.00 54.11 N ATOM 43 CA CYS A 5 5.460 2.106 -5.534 1.00 52.21 C ATOM 44 C CYS A 5 6.024 0.833 -6.158 1.00 73.11 C ATOM 45 O CYS A 5 7.199 0.510 -5.983 1.00 51.41 O ATOM 46 CB CYS A 5 4.921 1.806 -4.134 1.00 74.42 C ATOM 47 SG CYS A 5 6.180 1.196 -2.967 1.00 71.05 S ATOM 0 H CYS A 5 3.494 2.720 -5.922 1.00 54.11 H new ATOM 0 HA CYS A 5 6.264 2.838 -5.457 1.00 52.21 H new ATOM 0 HB2 CYS A 5 4.473 2.712 -3.727 1.00 74.42 H new ATOM 0 HB3 CYS A 5 4.126 1.065 -4.214 1.00 74.42 H new ATOM 0 HG CYS A 5 6.139 1.903 -1.877 1.00 71.05 H new ATOM 52 N VAL A 6 5.177 0.113 -6.887 1.00 62.34 N ATOM 53 CA VAL A 6 5.590 -1.124 -7.539 1.00 24.41 C ATOM 54 C VAL A 6 6.803 -0.896 -8.434 1.00 5.35 C ATOM 55 O VAL A 6 7.676 -1.757 -8.545 1.00 24.12 O ATOM 56 CB VAL A 6 4.449 -1.722 -8.383 1.00 62.50 C ATOM 57 CG1 VAL A 6 4.892 -3.024 -9.034 1.00 50.11 C ATOM 58 CG2 VAL A 6 3.211 -1.940 -7.526 1.00 51.55 C ATOM 0 H VAL A 6 4.201 0.365 -7.041 1.00 62.34 H new ATOM 0 HA VAL A 6 5.853 -1.826 -6.747 1.00 24.41 H new ATOM 0 HB VAL A 6 4.196 -1.016 -9.174 1.00 62.50 H new ATOM 0 HG11 VAL A 6 4.073 -3.432 -9.626 1.00 50.11 H new ATOM 0 HG12 VAL A 6 5.748 -2.834 -9.681 1.00 50.11 H new ATOM 0 HG13 VAL A 6 5.173 -3.740 -8.262 1.00 50.11 H new ATOM 0 HG21 VAL A 6 2.415 -2.363 -8.138 1.00 51.55 H new ATOM 0 HG22 VAL A 6 3.447 -2.627 -6.713 1.00 51.55 H new ATOM 0 HG23 VAL A 6 2.883 -0.987 -7.112 1.00 51.55 H new ATOM 68 N ILE A 7 6.852 0.270 -9.069 1.00 13.21 N ATOM 69 CA ILE A 7 7.959 0.613 -9.953 1.00 30.23 C ATOM 70 C ILE A 7 9.276 0.670 -9.187 1.00 2.54 C ATOM 71 O ILE A 7 10.349 0.485 -9.760 1.00 73.41 O ATOM 72 CB ILE A 7 7.724 1.965 -10.651 1.00 4.42 C ATOM 73 CG1 ILE A 7 6.350 1.985 -11.324 1.00 4.34 C ATOM 74 CG2 ILE A 7 8.823 2.234 -11.669 1.00 33.42 C ATOM 75 CD1 ILE A 7 6.179 0.915 -12.379 1.00 33.14 C ATOM 0 H ILE A 7 6.138 0.993 -8.988 1.00 13.21 H new ATOM 0 HA ILE A 7 8.015 -0.171 -10.708 1.00 30.23 H new ATOM 0 HB ILE A 7 7.751 2.754 -9.900 1.00 4.42 H new ATOM 0 HG12 ILE A 7 5.580 1.860 -10.563 1.00 4.34 H new ATOM 0 HG13 ILE A 7 6.192 2.962 -11.780 1.00 4.34 H new ATOM 0 HG21 ILE A 7 8.643 3.193 -12.154 1.00 33.42 H new ATOM 0 HG22 ILE A 7 9.789 2.258 -11.164 1.00 33.42 H new ATOM 0 HG23 ILE A 7 8.826 1.443 -12.419 1.00 33.42 H new ATOM 0 HD11 ILE A 7 5.182 0.989 -12.814 1.00 33.14 H new ATOM 0 HD12 ILE A 7 6.927 1.052 -13.160 1.00 33.14 H new ATOM 0 HD13 ILE A 7 6.305 -0.068 -11.924 1.00 33.14 H new ATOM 87 N GLY A 8 9.187 0.928 -7.885 1.00 61.01 N ATOM 88 CA GLY A 8 10.379 1.004 -7.061 1.00 31.34 C ATOM 89 C GLY A 8 10.923 -0.365 -6.700 1.00 54.43 C ATOM 90 O GLY A 8 12.030 -0.482 -6.176 1.00 23.44 O ATOM 0 H GLY A 8 8.311 1.086 -7.387 1.00 61.01 H new ATOM 0 HA2 GLY A 8 11.147 1.569 -7.590 1.00 31.34 H new ATOM 0 HA3 GLY A 8 10.151 1.553 -6.148 1.00 31.34 H new ATOM 94 N CYS A 9 10.141 -1.402 -6.981 1.00 25.44 N ATOM 95 CA CYS A 9 10.549 -2.770 -6.681 1.00 40.31 C ATOM 96 C CYS A 9 11.051 -3.475 -7.937 1.00 64.25 C ATOM 97 O CYS A 9 11.738 -4.494 -7.857 1.00 32.41 O ATOM 98 CB CYS A 9 9.381 -3.551 -6.076 1.00 61.45 C ATOM 99 SG CYS A 9 8.462 -2.641 -4.794 1.00 75.02 S ATOM 0 H CYS A 9 9.222 -1.322 -7.416 1.00 25.44 H new ATOM 0 HA CYS A 9 11.364 -2.730 -5.958 1.00 40.31 H new ATOM 0 HB2 CYS A 9 8.692 -3.829 -6.874 1.00 61.45 H new ATOM 0 HB3 CYS A 9 9.761 -4.478 -5.646 1.00 61.45 H new ATOM 104 N ILE A 10 10.705 -2.926 -9.096 1.00 52.54 N ATOM 105 CA ILE A 10 11.121 -3.501 -10.369 1.00 45.12 C ATOM 106 C ILE A 10 12.641 -3.526 -10.490 1.00 24.54 C ATOM 107 O ILE A 10 13.247 -4.590 -10.614 1.00 71.15 O ATOM 108 CB ILE A 10 10.537 -2.718 -11.559 1.00 54.14 C ATOM 109 CG1 ILE A 10 9.009 -2.682 -11.474 1.00 23.44 C ATOM 110 CG2 ILE A 10 10.984 -3.340 -12.874 1.00 3.42 C ATOM 111 CD1 ILE A 10 8.359 -1.909 -12.599 1.00 74.54 C ATOM 0 H ILE A 10 10.137 -2.083 -9.180 1.00 52.54 H new ATOM 0 HA ILE A 10 10.739 -4.522 -10.393 1.00 45.12 H new ATOM 0 HB ILE A 10 10.909 -1.694 -11.518 1.00 54.14 H new ATOM 0 HG12 ILE A 10 8.629 -3.704 -11.479 1.00 23.44 H new ATOM 0 HG13 ILE A 10 8.717 -2.238 -10.523 1.00 23.44 H new ATOM 0 HG21 ILE A 10 10.563 -2.775 -13.706 1.00 3.42 H new ATOM 0 HG22 ILE A 10 12.072 -3.319 -12.935 1.00 3.42 H new ATOM 0 HG23 ILE A 10 10.638 -4.372 -12.924 1.00 3.42 H new ATOM 0 HD11 ILE A 10 7.276 -1.926 -12.474 1.00 74.54 H new ATOM 0 HD12 ILE A 10 8.710 -0.877 -12.582 1.00 74.54 H new ATOM 0 HD13 ILE A 10 8.621 -2.366 -13.553 1.00 74.54 H new ATOM 123 N GLY A 11 13.253 -2.346 -10.449 1.00 71.43 N ATOM 124 CA GLY A 11 14.698 -2.256 -10.553 1.00 55.44 C ATOM 125 C GLY A 11 15.229 -0.915 -10.086 1.00 63.22 C ATOM 126 O GLY A 11 16.309 -0.491 -10.497 1.00 41.35 O ATOM 0 H GLY A 11 12.774 -1.451 -10.346 1.00 71.43 H new ATOM 0 HA2 GLY A 11 15.152 -3.050 -9.960 1.00 55.44 H new ATOM 0 HA3 GLY A 11 14.996 -2.421 -11.588 1.00 55.44 H new ATOM 130 N SER A 12 14.469 -0.246 -9.226 1.00 10.14 N ATOM 131 CA SER A 12 14.867 1.057 -8.706 1.00 44.14 C ATOM 132 C SER A 12 16.088 0.931 -7.800 1.00 20.41 C ATOM 133 O SER A 12 17.019 1.733 -7.877 1.00 63.52 O ATOM 134 CB SER A 12 13.711 1.698 -7.937 1.00 11.40 C ATOM 135 OG SER A 12 14.067 2.984 -7.459 1.00 22.01 O ATOM 0 H SER A 12 13.574 -0.585 -8.874 1.00 10.14 H new ATOM 0 HA SER A 12 15.128 1.693 -9.552 1.00 44.14 H new ATOM 0 HB2 SER A 12 12.838 1.776 -8.585 1.00 11.40 H new ATOM 0 HB3 SER A 12 13.430 1.060 -7.099 1.00 11.40 H new ATOM 0 HG SER A 12 13.311 3.373 -6.972 1.00 22.01 H new ATOM 141 N CYS A 13 16.076 -0.083 -6.940 1.00 42.33 N ATOM 142 CA CYS A 13 17.180 -0.316 -6.018 1.00 24.25 C ATOM 143 C CYS A 13 18.504 -0.421 -6.769 1.00 64.20 C ATOM 144 O CYS A 13 19.567 -0.128 -6.221 1.00 30.33 O ATOM 145 CB CYS A 13 16.937 -1.593 -5.211 1.00 32.04 C ATOM 146 SG CYS A 13 16.515 -3.045 -6.226 1.00 70.42 S ATOM 0 H CYS A 13 15.313 -0.756 -6.863 1.00 42.33 H new ATOM 0 HA CYS A 13 17.236 0.533 -5.336 1.00 24.25 H new ATOM 0 HB2 CYS A 13 17.831 -1.818 -4.629 1.00 32.04 H new ATOM 0 HB3 CYS A 13 16.130 -1.413 -4.500 1.00 32.04 H new ATOM 151 N VAL A 14 18.432 -0.841 -8.028 1.00 41.13 N ATOM 152 CA VAL A 14 19.624 -0.983 -8.856 1.00 73.42 C ATOM 153 C VAL A 14 20.121 0.373 -9.342 1.00 1.54 C ATOM 154 O VAL A 14 21.294 0.711 -9.177 1.00 13.23 O ATOM 155 CB VAL A 14 19.355 -1.886 -10.075 1.00 45.33 C ATOM 156 CG1 VAL A 14 20.640 -2.130 -10.852 1.00 43.01 C ATOM 157 CG2 VAL A 14 18.730 -3.201 -9.637 1.00 34.03 C ATOM 0 H VAL A 14 17.561 -1.089 -8.497 1.00 41.13 H new ATOM 0 HA VAL A 14 20.390 -1.444 -8.232 1.00 73.42 H new ATOM 0 HB VAL A 14 18.651 -1.377 -10.733 1.00 45.33 H new ATOM 0 HG11 VAL A 14 20.431 -2.770 -11.709 1.00 43.01 H new ATOM 0 HG12 VAL A 14 21.042 -1.178 -11.199 1.00 43.01 H new ATOM 0 HG13 VAL A 14 21.369 -2.617 -10.205 1.00 43.01 H new ATOM 0 HG21 VAL A 14 18.547 -3.826 -10.511 1.00 34.03 H new ATOM 0 HG22 VAL A 14 19.408 -3.717 -8.957 1.00 34.03 H new ATOM 0 HG23 VAL A 14 17.786 -3.004 -9.128 1.00 34.03 H new ATOM 167 N ILE A 15 19.222 1.147 -9.940 1.00 41.42 N ATOM 168 CA ILE A 15 19.569 2.469 -10.448 1.00 65.32 C ATOM 169 C ILE A 15 19.898 3.427 -9.308 1.00 54.14 C ATOM 170 O ILE A 15 20.610 4.413 -9.498 1.00 61.22 O ATOM 171 CB ILE A 15 18.428 3.065 -11.293 1.00 1.11 C ATOM 172 CG1 ILE A 15 17.980 2.066 -12.362 1.00 12.32 C ATOM 173 CG2 ILE A 15 18.871 4.372 -11.934 1.00 14.02 C ATOM 174 CD1 ILE A 15 19.092 1.638 -13.293 1.00 41.23 C ATOM 0 H ILE A 15 18.248 0.882 -10.085 1.00 41.42 H new ATOM 0 HA ILE A 15 20.449 2.344 -11.079 1.00 65.32 H new ATOM 0 HB ILE A 15 17.581 3.272 -10.639 1.00 1.11 H new ATOM 0 HG12 ILE A 15 17.567 1.184 -11.873 1.00 12.32 H new ATOM 0 HG13 ILE A 15 17.176 2.511 -12.949 1.00 12.32 H new ATOM 0 HG21 ILE A 15 18.054 4.781 -12.528 1.00 14.02 H new ATOM 0 HG22 ILE A 15 19.146 5.084 -11.156 1.00 14.02 H new ATOM 0 HG23 ILE A 15 19.731 4.188 -12.578 1.00 14.02 H new ATOM 0 HD11 ILE A 15 18.702 0.930 -14.024 1.00 41.23 H new ATOM 0 HD12 ILE A 15 19.490 2.511 -13.810 1.00 41.23 H new ATOM 0 HD13 ILE A 15 19.887 1.164 -12.717 1.00 41.23 H new ATOM 186 N SER A 16 19.374 3.130 -8.123 1.00 63.33 N ATOM 187 CA SER A 16 19.610 3.966 -6.952 1.00 71.01 C ATOM 188 C SER A 16 20.794 3.446 -6.143 1.00 44.50 C ATOM 189 O SER A 16 21.427 4.195 -5.400 1.00 3.34 O ATOM 190 CB SER A 16 18.359 4.013 -6.073 1.00 53.20 C ATOM 191 OG SER A 16 17.367 4.851 -6.641 1.00 43.25 O ATOM 0 H SER A 16 18.783 2.317 -7.949 1.00 63.33 H new ATOM 0 HA SER A 16 19.842 4.974 -7.296 1.00 71.01 H new ATOM 0 HB2 SER A 16 17.961 3.006 -5.948 1.00 53.20 H new ATOM 0 HB3 SER A 16 18.622 4.377 -5.080 1.00 53.20 H new ATOM 0 HG SER A 16 16.577 4.863 -6.061 1.00 43.25 H new ATOM 197 N GLU A 17 21.087 2.159 -6.294 1.00 62.44 N ATOM 198 CA GLU A 17 22.195 1.538 -5.577 1.00 50.32 C ATOM 199 C GLU A 17 22.119 1.849 -4.085 1.00 43.32 C ATOM 200 O GLU A 17 23.076 2.349 -3.495 1.00 12.41 O ATOM 201 CB GLU A 17 23.532 2.021 -6.143 1.00 1.41 C ATOM 202 CG GLU A 17 23.965 1.281 -7.397 1.00 44.31 C ATOM 203 CD GLU A 17 25.364 1.659 -7.844 1.00 4.34 C ATOM 204 OE1 GLU A 17 25.800 2.790 -7.540 1.00 75.41 O ATOM 205 OE2 GLU A 17 26.024 0.824 -8.497 1.00 20.22 O ATOM 0 H GLU A 17 20.573 1.526 -6.906 1.00 62.44 H new ATOM 0 HA GLU A 17 22.122 0.459 -5.710 1.00 50.32 H new ATOM 0 HB2 GLU A 17 23.459 3.085 -6.366 1.00 1.41 H new ATOM 0 HB3 GLU A 17 24.302 1.907 -5.380 1.00 1.41 H new ATOM 0 HG2 GLU A 17 23.924 0.207 -7.213 1.00 44.31 H new ATOM 0 HG3 GLU A 17 23.261 1.494 -8.201 1.00 44.31 H new ATOM 212 N GLY A 18 20.973 1.549 -3.481 1.00 42.53 N ATOM 213 CA GLY A 18 20.793 1.804 -2.064 1.00 54.31 C ATOM 214 C GLY A 18 20.980 0.558 -1.222 1.00 75.55 C ATOM 215 O GLY A 18 22.075 -0.001 -1.164 1.00 5.14 O ATOM 0 H GLY A 18 20.167 1.134 -3.948 1.00 42.53 H new ATOM 0 HA2 GLY A 18 21.503 2.566 -1.742 1.00 54.31 H new ATOM 0 HA3 GLY A 18 19.794 2.207 -1.895 1.00 54.31 H new ATOM 219 N ILE A 19 19.908 0.121 -0.569 1.00 25.05 N ATOM 220 CA ILE A 19 19.960 -1.067 0.274 1.00 23.13 C ATOM 221 C ILE A 19 20.065 -2.334 -0.568 1.00 21.23 C ATOM 222 O ILE A 19 21.009 -3.110 -0.426 1.00 22.01 O ATOM 223 CB ILE A 19 18.720 -1.168 1.182 1.00 71.34 C ATOM 224 CG1 ILE A 19 18.471 0.163 1.893 1.00 45.41 C ATOM 225 CG2 ILE A 19 18.894 -2.291 2.193 1.00 31.14 C ATOM 226 CD1 ILE A 19 19.628 0.610 2.760 1.00 15.12 C ATOM 0 H ILE A 19 18.994 0.572 -0.608 1.00 25.05 H new ATOM 0 HA ILE A 19 20.849 -0.973 0.897 1.00 23.13 H new ATOM 0 HB ILE A 19 17.852 -1.395 0.563 1.00 71.34 H new ATOM 0 HG12 ILE A 19 18.268 0.932 1.147 1.00 45.41 H new ATOM 0 HG13 ILE A 19 17.577 0.074 2.511 1.00 45.41 H new ATOM 0 HG21 ILE A 19 18.010 -2.350 2.827 1.00 31.14 H new ATOM 0 HG22 ILE A 19 19.027 -3.237 1.667 1.00 31.14 H new ATOM 0 HG23 ILE A 19 19.770 -2.093 2.810 1.00 31.14 H new ATOM 0 HD11 ILE A 19 19.382 1.561 3.233 1.00 15.12 H new ATOM 0 HD12 ILE A 19 19.818 -0.140 3.528 1.00 15.12 H new ATOM 0 HD13 ILE A 19 20.519 0.731 2.144 1.00 15.12 H new ATOM 238 N GLY A 20 19.088 -2.537 -1.447 1.00 3.32 N ATOM 239 CA GLY A 20 19.090 -3.710 -2.301 1.00 21.35 C ATOM 240 C GLY A 20 17.833 -3.818 -3.141 1.00 20.03 C ATOM 241 O GLY A 20 16.794 -3.259 -2.790 1.00 31.44 O ATOM 0 H GLY A 20 18.295 -1.910 -1.583 1.00 3.32 H new ATOM 0 HA2 GLY A 20 19.960 -3.676 -2.957 1.00 21.35 H new ATOM 0 HA3 GLY A 20 19.190 -4.604 -1.685 1.00 21.35 H new ATOM 245 N SER A 21 17.927 -4.537 -4.255 1.00 4.03 N ATOM 246 CA SER A 21 16.790 -4.711 -5.151 1.00 22.55 C ATOM 247 C SER A 21 15.573 -5.228 -4.389 1.00 62.32 C ATOM 248 O SER A 21 14.467 -4.707 -4.536 1.00 11.12 O ATOM 249 CB SER A 21 17.148 -5.679 -6.280 1.00 53.04 C ATOM 250 OG SER A 21 17.400 -6.980 -5.777 1.00 42.55 O ATOM 0 H SER A 21 18.779 -5.008 -4.559 1.00 4.03 H new ATOM 0 HA SER A 21 16.543 -3.740 -5.579 1.00 22.55 H new ATOM 0 HB2 SER A 21 16.333 -5.717 -7.003 1.00 53.04 H new ATOM 0 HB3 SER A 21 18.028 -5.314 -6.810 1.00 53.04 H new ATOM 0 HG SER A 21 17.625 -7.580 -6.519 1.00 42.55 H new ATOM 255 N LEU A 22 15.785 -6.257 -3.576 1.00 4.24 N ATOM 256 CA LEU A 22 14.707 -6.846 -2.790 1.00 13.02 C ATOM 257 C LEU A 22 14.065 -5.804 -1.879 1.00 75.24 C ATOM 258 O LEU A 22 12.926 -5.966 -1.439 1.00 63.22 O ATOM 259 CB LEU A 22 15.236 -8.013 -1.955 1.00 3.14 C ATOM 260 CG LEU A 22 14.269 -8.593 -0.923 1.00 34.42 C ATOM 261 CD1 LEU A 22 13.076 -9.237 -1.613 1.00 21.55 C ATOM 262 CD2 LEU A 22 14.980 -9.601 -0.032 1.00 62.30 C ATOM 0 H LEU A 22 16.694 -6.701 -3.444 1.00 4.24 H new ATOM 0 HA LEU A 22 13.948 -7.216 -3.480 1.00 13.02 H new ATOM 0 HB2 LEU A 22 15.535 -8.813 -2.633 1.00 3.14 H new ATOM 0 HB3 LEU A 22 16.136 -7.683 -1.435 1.00 3.14 H new ATOM 0 HG LEU A 22 13.905 -7.779 -0.297 1.00 34.42 H new ATOM 0 HD11 LEU A 22 12.398 -9.645 -0.863 1.00 21.55 H new ATOM 0 HD12 LEU A 22 12.552 -8.489 -2.207 1.00 21.55 H new ATOM 0 HD13 LEU A 22 13.422 -10.040 -2.264 1.00 21.55 H new ATOM 0 HD21 LEU A 22 14.276 -10.003 0.696 1.00 62.30 H new ATOM 0 HD22 LEU A 22 15.373 -10.413 -0.643 1.00 62.30 H new ATOM 0 HD23 LEU A 22 15.801 -9.110 0.490 1.00 62.30 H new ATOM 274 N VAL A 23 14.801 -4.733 -1.602 1.00 64.13 N ATOM 275 CA VAL A 23 14.303 -3.663 -0.747 1.00 51.41 C ATOM 276 C VAL A 23 13.449 -2.679 -1.539 1.00 73.21 C ATOM 277 O VAL A 23 12.667 -1.920 -0.968 1.00 73.23 O ATOM 278 CB VAL A 23 15.458 -2.897 -0.075 1.00 42.02 C ATOM 279 CG1 VAL A 23 14.920 -1.913 0.952 1.00 4.41 C ATOM 280 CG2 VAL A 23 16.438 -3.868 0.566 1.00 1.34 C ATOM 0 H VAL A 23 15.745 -4.583 -1.958 1.00 64.13 H new ATOM 0 HA VAL A 23 13.692 -4.133 0.023 1.00 51.41 H new ATOM 0 HB VAL A 23 15.990 -2.331 -0.840 1.00 42.02 H new ATOM 0 HG11 VAL A 23 15.751 -1.381 1.416 1.00 4.41 H new ATOM 0 HG12 VAL A 23 14.261 -1.198 0.460 1.00 4.41 H new ATOM 0 HG13 VAL A 23 14.363 -2.454 1.717 1.00 4.41 H new ATOM 0 HG21 VAL A 23 17.248 -3.310 1.036 1.00 1.34 H new ATOM 0 HG22 VAL A 23 15.921 -4.462 1.320 1.00 1.34 H new ATOM 0 HG23 VAL A 23 16.848 -4.528 -0.198 1.00 1.34 H new ATOM 290 N GLY A 24 13.604 -2.699 -2.860 1.00 12.34 N ATOM 291 CA GLY A 24 12.840 -1.804 -3.710 1.00 31.25 C ATOM 292 C GLY A 24 11.352 -1.868 -3.429 1.00 74.31 C ATOM 293 O GLY A 24 10.701 -0.839 -3.248 1.00 53.52 O ATOM 0 H GLY A 24 14.245 -3.319 -3.356 1.00 12.34 H new ATOM 0 HA2 GLY A 24 13.191 -0.782 -3.565 1.00 31.25 H new ATOM 0 HA3 GLY A 24 13.021 -2.057 -4.755 1.00 31.25 H new ATOM 297 N THR A 25 10.809 -3.082 -3.394 1.00 40.51 N ATOM 298 CA THR A 25 9.388 -3.276 -3.137 1.00 32.12 C ATOM 299 C THR A 25 8.948 -2.526 -1.884 1.00 61.45 C ATOM 300 O THR A 25 7.843 -1.987 -1.828 1.00 63.32 O ATOM 301 CB THR A 25 9.046 -4.769 -2.974 1.00 75.14 C ATOM 302 OG1 THR A 25 7.742 -4.913 -2.399 1.00 61.13 O ATOM 303 CG2 THR A 25 10.073 -5.467 -2.096 1.00 72.42 C ATOM 0 H THR A 25 11.333 -3.945 -3.541 1.00 40.51 H new ATOM 0 HA THR A 25 8.854 -2.880 -4.001 1.00 32.12 H new ATOM 0 HB THR A 25 9.061 -5.232 -3.961 1.00 75.14 H new ATOM 0 HG1 THR A 25 7.531 -5.865 -2.300 1.00 61.13 H new ATOM 0 HG21 THR A 25 9.810 -6.520 -1.996 1.00 72.42 H new ATOM 0 HG22 THR A 25 11.060 -5.381 -2.551 1.00 72.42 H new ATOM 0 HG23 THR A 25 10.086 -5.001 -1.111 1.00 72.42 H new ATOM 310 N ALA A 26 9.820 -2.496 -0.882 1.00 41.20 N ATOM 311 CA ALA A 26 9.522 -1.809 0.369 1.00 62.41 C ATOM 312 C ALA A 26 9.772 -0.310 0.245 1.00 30.24 C ATOM 313 O ALA A 26 9.136 0.494 0.928 1.00 62.52 O ATOM 314 CB ALA A 26 10.353 -2.393 1.502 1.00 32.31 C ATOM 0 H ALA A 26 10.738 -2.939 -0.912 1.00 41.20 H new ATOM 0 HA ALA A 26 8.466 -1.957 0.594 1.00 62.41 H new ATOM 0 HB1 ALA A 26 10.121 -1.871 2.430 1.00 32.31 H new ATOM 0 HB2 ALA A 26 10.122 -3.452 1.614 1.00 32.31 H new ATOM 0 HB3 ALA A 26 11.412 -2.275 1.275 1.00 32.31 H new ATOM 320 N PHE A 27 10.702 0.060 -0.629 1.00 20.04 N ATOM 321 CA PHE A 27 11.037 1.463 -0.840 1.00 41.41 C ATOM 322 C PHE A 27 9.784 2.283 -1.134 1.00 2.41 C ATOM 323 O PHE A 27 9.645 3.415 -0.669 1.00 12.14 O ATOM 324 CB PHE A 27 12.034 1.604 -1.992 1.00 71.34 C ATOM 325 CG PHE A 27 12.955 2.782 -1.849 1.00 35.34 C ATOM 326 CD1 PHE A 27 12.549 4.047 -2.243 1.00 22.40 C ATOM 327 CD2 PHE A 27 14.225 2.624 -1.318 1.00 51.35 C ATOM 328 CE1 PHE A 27 13.395 5.132 -2.112 1.00 53.14 C ATOM 329 CE2 PHE A 27 15.075 3.706 -1.185 1.00 52.21 C ATOM 330 CZ PHE A 27 14.659 4.962 -1.582 1.00 35.13 C ATOM 0 H PHE A 27 11.237 -0.592 -1.202 1.00 20.04 H new ATOM 0 HA PHE A 27 11.493 1.843 0.074 1.00 41.41 H new ATOM 0 HB2 PHE A 27 12.630 0.694 -2.059 1.00 71.34 H new ATOM 0 HB3 PHE A 27 11.484 1.695 -2.929 1.00 71.34 H new ATOM 0 HD1 PHE A 27 11.561 4.186 -2.657 1.00 22.40 H new ATOM 0 HD2 PHE A 27 14.555 1.644 -1.004 1.00 51.35 H new ATOM 0 HE1 PHE A 27 13.068 6.113 -2.424 1.00 53.14 H new ATOM 0 HE2 PHE A 27 16.063 3.570 -0.771 1.00 52.21 H new ATOM 0 HZ PHE A 27 15.321 5.809 -1.478 1.00 35.13 H new ATOM 353 N LEU A 29 6.985 2.189 0.062 1.00 53.23 N ATOM 354 CA LEU A 29 6.359 2.613 1.310 1.00 43.13 C ATOM 355 C LEU A 29 7.253 3.595 2.061 1.00 63.42 C ATOM 356 O LEU A 29 7.823 3.262 3.099 1.00 35.24 O ATOM 357 CB LEU A 29 6.061 1.399 2.192 1.00 42.44 C ATOM 358 CG LEU A 29 4.989 0.440 1.673 1.00 3.02 C ATOM 359 CD1 LEU A 29 5.558 -0.458 0.586 1.00 72.23 C ATOM 360 CD2 LEU A 29 4.423 -0.393 2.814 1.00 74.15 C ATOM 0 HA LEU A 29 5.423 3.116 1.066 1.00 43.13 H new ATOM 0 HB2 LEU A 29 6.986 0.839 2.329 1.00 42.44 H new ATOM 0 HB3 LEU A 29 5.756 1.756 3.176 1.00 42.44 H new ATOM 0 HG LEU A 29 4.179 1.028 1.242 1.00 3.02 H new ATOM 0 HD11 LEU A 29 4.781 -1.134 0.229 1.00 72.23 H new ATOM 0 HD12 LEU A 29 5.915 0.154 -0.242 1.00 72.23 H new ATOM 0 HD13 LEU A 29 6.386 -1.039 0.991 1.00 72.23 H new ATOM 0 HD21 LEU A 29 3.661 -1.070 2.427 1.00 74.15 H new ATOM 0 HD22 LEU A 29 5.224 -0.972 3.274 1.00 74.15 H new ATOM 0 HD23 LEU A 29 3.978 0.266 3.559 1.00 74.15 H new ATOM 372 N GLY A 30 7.370 4.807 1.529 1.00 42.54 N ATOM 373 CA GLY A 30 8.194 5.820 2.163 1.00 65.41 C ATOM 374 C GLY A 30 7.830 7.224 1.723 1.00 62.54 C ATOM 375 O GLY A 30 6.778 7.744 2.093 1.00 20.11 O ATOM 0 H GLY A 30 6.909 5.106 0.670 1.00 42.54 H new ATOM 0 HA2 GLY A 30 8.090 5.743 3.245 1.00 65.41 H new ATOM 0 HA3 GLY A 30 9.242 5.630 1.930 1.00 65.41 H new