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) USER MOD Single : A 5 CYS SG : rot 160:sc= -0.525 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 3:sc= 0.989 USER MOD Single : A 21 SER OG : rot -80:sc= -0.138 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.150 -5.611 0.109 1.00 43.44 N ATOM 2 CA GLY A 1 3.653 -4.835 -1.010 1.00 41.01 C ATOM 3 C GLY A 1 2.622 -4.667 -2.109 1.00 3.43 C ATOM 4 O GLY A 1 2.159 -5.647 -2.690 1.00 11.04 O ATOM 0 H1 GLY A 1 3.892 -5.697 0.833 1.00 43.44 H new ATOM 0 H2 GLY A 1 2.321 -5.134 0.518 1.00 43.44 H new ATOM 0 H3 GLY A 1 2.876 -6.559 -0.221 1.00 43.44 H new ATOM 0 HA2 GLY A 1 3.965 -3.853 -0.656 1.00 41.01 H new ATOM 0 HA3 GLY A 1 4.538 -5.323 -1.418 1.00 41.01 H new ATOM 8 N ASN A 2 2.261 -3.419 -2.393 1.00 63.52 N ATOM 9 CA ASN A 2 1.277 -3.126 -3.428 1.00 75.11 C ATOM 10 C ASN A 2 1.919 -3.146 -4.812 1.00 21.03 C ATOM 11 O ASN A 2 3.011 -2.613 -5.008 1.00 31.41 O ATOM 12 CB ASN A 2 0.629 -1.763 -3.174 1.00 22.33 C ATOM 13 CG ASN A 2 -0.477 -1.833 -2.139 1.00 11.23 C ATOM 14 OD1 ASN A 2 -0.228 -2.111 -0.966 1.00 32.53 O ATOM 15 ND2 ASN A 2 -1.707 -1.579 -2.570 1.00 32.21 N ATOM 0 H ASN A 2 2.635 -2.596 -1.921 1.00 63.52 H new ATOM 0 HA ASN A 2 0.509 -3.899 -3.392 1.00 75.11 H new ATOM 0 HB2 ASN A 2 1.391 -1.058 -2.841 1.00 22.33 H new ATOM 0 HB3 ASN A 2 0.224 -1.376 -4.109 1.00 22.33 H new ATOM 0 HD21 ASN A 2 -2.492 -1.610 -1.919 1.00 32.21 H new ATOM 0 HD22 ASN A 2 -1.867 -1.353 -3.552 1.00 32.21 H new ATOM 22 N ALA A 3 1.233 -3.764 -5.768 1.00 1.32 N ATOM 23 CA ALA A 3 1.735 -3.851 -7.133 1.00 40.15 C ATOM 24 C ALA A 3 1.821 -2.471 -7.776 1.00 2.41 C ATOM 25 O ALA A 3 2.660 -2.231 -8.643 1.00 43.35 O ATOM 26 CB ALA A 3 0.849 -4.767 -7.964 1.00 73.30 C ATOM 0 H ALA A 3 0.328 -4.212 -5.622 1.00 1.32 H new ATOM 0 HA ALA A 3 2.741 -4.270 -7.097 1.00 40.15 H new ATOM 0 HB1 ALA A 3 1.236 -4.823 -8.981 1.00 73.30 H new ATOM 0 HB2 ALA A 3 0.842 -5.764 -7.524 1.00 73.30 H new ATOM 0 HB3 ALA A 3 -0.167 -4.372 -7.983 1.00 73.30 H new ATOM 32 N ALA A 4 0.948 -1.567 -7.344 1.00 53.34 N ATOM 33 CA ALA A 4 0.926 -0.210 -7.877 1.00 5.11 C ATOM 34 C ALA A 4 2.175 0.562 -7.463 1.00 33.13 C ATOM 35 O ALA A 4 2.710 1.357 -8.235 1.00 41.43 O ATOM 36 CB ALA A 4 -0.326 0.520 -7.413 1.00 64.50 C ATOM 0 H ALA A 4 0.247 -1.750 -6.626 1.00 53.34 H new ATOM 0 HA ALA A 4 0.913 -0.274 -8.965 1.00 5.11 H new ATOM 0 HB1 ALA A 4 -0.329 1.532 -7.819 1.00 64.50 H new ATOM 0 HB2 ALA A 4 -1.209 -0.014 -7.763 1.00 64.50 H new ATOM 0 HB3 ALA A 4 -0.338 0.566 -6.324 1.00 64.50 H new ATOM 42 N CYS A 5 2.634 0.323 -6.239 1.00 34.22 N ATOM 43 CA CYS A 5 3.818 0.996 -5.721 1.00 4.13 C ATOM 44 C CYS A 5 5.057 0.615 -6.526 1.00 71.54 C ATOM 45 O CYS A 5 5.965 1.425 -6.711 1.00 51.10 O ATOM 46 CB CYS A 5 4.027 0.644 -4.247 1.00 21.15 C ATOM 47 SG CYS A 5 4.961 1.895 -3.308 1.00 52.41 S ATOM 0 H CYS A 5 2.203 -0.333 -5.587 1.00 34.22 H new ATOM 0 HA CYS A 5 3.663 2.071 -5.813 1.00 4.13 H new ATOM 0 HB2 CYS A 5 3.054 0.504 -3.777 1.00 21.15 H new ATOM 0 HB3 CYS A 5 4.552 -0.309 -4.183 1.00 21.15 H new ATOM 0 HG CYS A 5 4.732 1.744 -2.037 1.00 52.41 H new ATOM 52 N VAL A 6 5.086 -0.626 -7.004 1.00 43.44 N ATOM 53 CA VAL A 6 6.212 -1.115 -7.791 1.00 73.05 C ATOM 54 C VAL A 6 6.482 -0.208 -8.987 1.00 20.31 C ATOM 55 O VAL A 6 7.608 -0.135 -9.481 1.00 14.31 O ATOM 56 CB VAL A 6 5.963 -2.549 -8.295 1.00 30.32 C ATOM 57 CG1 VAL A 6 7.145 -3.039 -9.117 1.00 61.32 C ATOM 58 CG2 VAL A 6 5.692 -3.484 -7.126 1.00 20.31 C ATOM 0 H VAL A 6 4.343 -1.310 -6.860 1.00 43.44 H new ATOM 0 HA VAL A 6 7.082 -1.114 -7.134 1.00 73.05 H new ATOM 0 HB VAL A 6 5.083 -2.542 -8.938 1.00 30.32 H new ATOM 0 HG11 VAL A 6 6.951 -4.054 -9.464 1.00 61.32 H new ATOM 0 HG12 VAL A 6 7.288 -2.383 -9.975 1.00 61.32 H new ATOM 0 HG13 VAL A 6 8.044 -3.032 -8.501 1.00 61.32 H new ATOM 0 HG21 VAL A 6 5.518 -4.493 -7.500 1.00 20.31 H new ATOM 0 HG22 VAL A 6 6.552 -3.488 -6.457 1.00 20.31 H new ATOM 0 HG23 VAL A 6 4.811 -3.142 -6.583 1.00 20.31 H new ATOM 68 N ILE A 7 5.443 0.481 -9.447 1.00 20.43 N ATOM 69 CA ILE A 7 5.569 1.384 -10.584 1.00 10.15 C ATOM 70 C ILE A 7 6.446 2.583 -10.238 1.00 54.23 C ATOM 71 O ILE A 7 7.072 3.180 -11.113 1.00 21.21 O ATOM 72 CB ILE A 7 4.193 1.888 -11.057 1.00 71.14 C ATOM 73 CG1 ILE A 7 3.293 0.707 -11.427 1.00 13.12 C ATOM 74 CG2 ILE A 7 4.353 2.830 -12.241 1.00 73.14 C ATOM 75 CD1 ILE A 7 1.833 1.080 -11.565 1.00 2.01 C ATOM 0 H ILE A 7 4.505 0.431 -9.050 1.00 20.43 H new ATOM 0 HA ILE A 7 6.035 0.816 -11.389 1.00 10.15 H new ATOM 0 HB ILE A 7 3.723 2.437 -10.241 1.00 71.14 H new ATOM 0 HG12 ILE A 7 3.640 0.276 -12.366 1.00 13.12 H new ATOM 0 HG13 ILE A 7 3.392 -0.067 -10.666 1.00 13.12 H new ATOM 0 HG21 ILE A 7 3.372 3.178 -12.564 1.00 73.14 H new ATOM 0 HG22 ILE A 7 4.962 3.684 -11.946 1.00 73.14 H new ATOM 0 HG23 ILE A 7 4.840 2.303 -13.062 1.00 73.14 H new ATOM 0 HD11 ILE A 7 1.255 0.194 -11.828 1.00 2.01 H new ATOM 0 HD12 ILE A 7 1.469 1.483 -10.620 1.00 2.01 H new ATOM 0 HD13 ILE A 7 1.722 1.832 -12.347 1.00 2.01 H new ATOM 87 N GLY A 8 6.486 2.930 -8.955 1.00 61.02 N ATOM 88 CA GLY A 8 7.290 4.055 -8.516 1.00 43.31 C ATOM 89 C GLY A 8 8.765 3.716 -8.433 1.00 4.42 C ATOM 90 O GLY A 8 9.620 4.561 -8.700 1.00 44.25 O ATOM 0 H GLY A 8 5.976 2.452 -8.212 1.00 61.02 H new ATOM 0 HA2 GLY A 8 7.150 4.888 -9.205 1.00 43.31 H new ATOM 0 HA3 GLY A 8 6.941 4.387 -7.538 1.00 43.31 H new ATOM 94 N CYS A 9 9.066 2.477 -8.059 1.00 51.12 N ATOM 95 CA CYS A 9 10.448 2.028 -7.939 1.00 34.03 C ATOM 96 C CYS A 9 10.731 0.876 -8.899 1.00 33.15 C ATOM 97 O CYS A 9 10.895 -0.270 -8.478 1.00 2.33 O ATOM 98 CB CYS A 9 10.741 1.593 -6.502 1.00 20.24 C ATOM 99 SG CYS A 9 9.505 0.451 -5.804 1.00 23.34 S ATOM 0 H CYS A 9 8.371 1.765 -7.834 1.00 51.12 H new ATOM 0 HA CYS A 9 11.099 2.862 -8.199 1.00 34.03 H new ATOM 0 HB2 CYS A 9 11.720 1.115 -6.471 1.00 20.24 H new ATOM 0 HB3 CYS A 9 10.799 2.479 -5.870 1.00 20.24 H new ATOM 104 N ILE A 10 10.786 1.188 -10.189 1.00 1.22 N ATOM 105 CA ILE A 10 11.051 0.180 -11.208 1.00 35.14 C ATOM 106 C ILE A 10 12.439 -0.427 -11.033 1.00 54.13 C ATOM 107 O ILE A 10 12.662 -1.594 -11.351 1.00 33.30 O ATOM 108 CB ILE A 10 10.934 0.769 -12.626 1.00 24.20 C ATOM 109 CG1 ILE A 10 9.564 1.421 -12.820 1.00 43.42 C ATOM 110 CG2 ILE A 10 11.164 -0.314 -13.670 1.00 20.25 C ATOM 111 CD1 ILE A 10 8.407 0.470 -12.613 1.00 72.34 C ATOM 0 H ILE A 10 10.651 2.131 -10.554 1.00 1.22 H new ATOM 0 HA ILE A 10 10.299 -0.599 -11.085 1.00 35.14 H new ATOM 0 HB ILE A 10 11.700 1.534 -12.750 1.00 24.20 H new ATOM 0 HG12 ILE A 10 9.466 2.256 -12.126 1.00 43.42 H new ATOM 0 HG13 ILE A 10 9.507 1.836 -13.827 1.00 43.42 H new ATOM 0 HG21 ILE A 10 11.078 0.118 -14.667 1.00 20.25 H new ATOM 0 HG22 ILE A 10 12.161 -0.737 -13.542 1.00 20.25 H new ATOM 0 HG23 ILE A 10 10.418 -1.100 -13.549 1.00 20.25 H new ATOM 0 HD11 ILE A 10 7.468 1.001 -12.767 1.00 72.34 H new ATOM 0 HD12 ILE A 10 8.480 -0.352 -13.325 1.00 72.34 H new ATOM 0 HD13 ILE A 10 8.438 0.075 -11.598 1.00 72.34 H new ATOM 123 N GLY A 11 13.369 0.375 -10.524 1.00 64.41 N ATOM 124 CA GLY A 11 14.724 -0.101 -10.314 1.00 62.43 C ATOM 125 C GLY A 11 15.716 1.031 -10.138 1.00 12.44 C ATOM 126 O GLY A 11 16.697 1.127 -10.874 1.00 65.41 O ATOM 0 H GLY A 11 13.209 1.345 -10.253 1.00 64.41 H new ATOM 0 HA2 GLY A 11 14.748 -0.741 -9.432 1.00 62.43 H new ATOM 0 HA3 GLY A 11 15.025 -0.715 -11.162 1.00 62.43 H new ATOM 130 N SER A 12 15.459 1.894 -9.159 1.00 72.32 N ATOM 131 CA SER A 12 16.334 3.029 -8.892 1.00 14.24 C ATOM 132 C SER A 12 17.467 2.632 -7.950 1.00 72.25 C ATOM 133 O SER A 12 18.628 2.974 -8.178 1.00 54.20 O ATOM 134 CB SER A 12 15.534 4.185 -8.286 1.00 61.52 C ATOM 135 OG SER A 12 14.740 4.826 -9.269 1.00 61.54 O ATOM 0 H SER A 12 14.652 1.828 -8.538 1.00 72.32 H new ATOM 0 HA SER A 12 16.768 3.352 -9.838 1.00 14.24 H new ATOM 0 HB2 SER A 12 14.895 3.810 -7.486 1.00 61.52 H new ATOM 0 HB3 SER A 12 16.216 4.907 -7.837 1.00 61.52 H new ATOM 0 HG SER A 12 14.238 5.559 -8.856 1.00 61.54 H new ATOM 141 N CYS A 13 17.121 1.907 -6.892 1.00 24.12 N ATOM 142 CA CYS A 13 18.107 1.462 -5.914 1.00 44.03 C ATOM 143 C CYS A 13 18.803 0.188 -6.384 1.00 74.53 C ATOM 144 O CYS A 13 19.949 -0.078 -6.021 1.00 14.30 O ATOM 145 CB CYS A 13 17.440 1.222 -4.559 1.00 31.13 C ATOM 146 SG CYS A 13 16.106 -0.018 -4.596 1.00 53.11 S ATOM 0 H CYS A 13 16.165 1.615 -6.690 1.00 24.12 H new ATOM 0 HA CYS A 13 18.856 2.246 -5.808 1.00 44.03 H new ATOM 0 HB2 CYS A 13 18.198 0.903 -3.844 1.00 31.13 H new ATOM 0 HB3 CYS A 13 17.035 2.165 -4.193 1.00 31.13 H new ATOM 151 N VAL A 14 18.101 -0.598 -7.195 1.00 32.32 N ATOM 152 CA VAL A 14 18.650 -1.844 -7.716 1.00 60.32 C ATOM 153 C VAL A 14 19.961 -1.600 -8.455 1.00 22.32 C ATOM 154 O VAL A 14 20.855 -2.448 -8.450 1.00 53.41 O ATOM 155 CB VAL A 14 17.659 -2.540 -8.668 1.00 51.42 C ATOM 156 CG1 VAL A 14 16.326 -2.774 -7.974 1.00 1.03 C ATOM 157 CG2 VAL A 14 17.472 -1.718 -9.935 1.00 22.20 C ATOM 0 H VAL A 14 17.151 -0.394 -7.505 1.00 32.32 H new ATOM 0 HA VAL A 14 18.834 -2.491 -6.859 1.00 60.32 H new ATOM 0 HB VAL A 14 18.071 -3.510 -8.948 1.00 51.42 H new ATOM 0 HG11 VAL A 14 15.639 -3.266 -8.662 1.00 1.03 H new ATOM 0 HG12 VAL A 14 16.477 -3.405 -7.099 1.00 1.03 H new ATOM 0 HG13 VAL A 14 15.905 -1.818 -7.663 1.00 1.03 H new ATOM 0 HG21 VAL A 14 16.769 -2.224 -10.597 1.00 22.20 H new ATOM 0 HG22 VAL A 14 17.082 -0.734 -9.676 1.00 22.20 H new ATOM 0 HG23 VAL A 14 18.431 -1.607 -10.441 1.00 22.20 H new ATOM 167 N ILE A 15 20.070 -0.437 -9.088 1.00 75.31 N ATOM 168 CA ILE A 15 21.273 -0.081 -9.830 1.00 34.20 C ATOM 169 C ILE A 15 22.447 0.164 -8.888 1.00 72.34 C ATOM 170 O ILE A 15 23.603 0.170 -9.310 1.00 62.12 O ATOM 171 CB ILE A 15 21.051 1.175 -10.693 1.00 74.22 C ATOM 172 CG1 ILE A 15 19.817 0.999 -11.581 1.00 33.24 C ATOM 173 CG2 ILE A 15 22.282 1.460 -11.540 1.00 2.25 C ATOM 174 CD1 ILE A 15 19.959 -0.109 -12.601 1.00 21.14 C ATOM 0 H ILE A 15 19.340 0.275 -9.102 1.00 75.31 H new ATOM 0 HA ILE A 15 21.503 -0.924 -10.482 1.00 34.20 H new ATOM 0 HB ILE A 15 20.883 2.026 -10.033 1.00 74.22 H new ATOM 0 HG12 ILE A 15 18.952 0.793 -10.950 1.00 33.24 H new ATOM 0 HG13 ILE A 15 19.616 1.936 -12.100 1.00 33.24 H new ATOM 0 HG21 ILE A 15 22.110 2.351 -12.144 1.00 2.25 H new ATOM 0 HG22 ILE A 15 23.141 1.624 -10.890 1.00 2.25 H new ATOM 0 HG23 ILE A 15 22.478 0.610 -12.194 1.00 2.25 H new ATOM 0 HD11 ILE A 15 19.047 -0.176 -13.195 1.00 21.14 H new ATOM 0 HD12 ILE A 15 20.803 0.105 -13.256 1.00 21.14 H new ATOM 0 HD13 ILE A 15 20.129 -1.056 -12.088 1.00 21.14 H new ATOM 186 N SER A 16 22.142 0.364 -7.610 1.00 74.42 N ATOM 187 CA SER A 16 23.172 0.611 -6.608 1.00 75.00 C ATOM 188 C SER A 16 23.595 -0.689 -5.931 1.00 74.44 C ATOM 189 O SER A 16 24.490 -0.699 -5.088 1.00 1.14 O ATOM 190 CB SER A 16 22.665 1.603 -5.560 1.00 11.34 C ATOM 191 OG SER A 16 23.495 1.600 -4.411 1.00 43.33 O ATOM 0 H SER A 16 21.190 0.360 -7.244 1.00 74.42 H new ATOM 0 HA SER A 16 24.040 1.037 -7.112 1.00 75.00 H new ATOM 0 HB2 SER A 16 22.635 2.605 -5.988 1.00 11.34 H new ATOM 0 HB3 SER A 16 21.644 1.347 -5.276 1.00 11.34 H new ATOM 0 HG SER A 16 24.247 0.988 -4.552 1.00 43.33 H new ATOM 197 N GLU A 17 22.943 -1.785 -6.309 1.00 11.20 N ATOM 198 CA GLU A 17 23.251 -3.091 -5.738 1.00 52.12 C ATOM 199 C GLU A 17 23.259 -3.030 -4.213 1.00 42.14 C ATOM 200 O GLU A 17 24.179 -3.528 -3.566 1.00 44.14 O ATOM 201 CB GLU A 17 24.605 -3.588 -6.247 1.00 64.11 C ATOM 202 CG GLU A 17 24.756 -3.505 -7.757 1.00 4.33 C ATOM 203 CD GLU A 17 25.759 -4.505 -8.299 1.00 3.42 C ATOM 204 OE1 GLU A 17 25.460 -5.717 -8.279 1.00 13.42 O ATOM 205 OE2 GLU A 17 26.844 -4.074 -8.743 1.00 61.15 O ATOM 0 H GLU A 17 22.199 -1.794 -7.007 1.00 11.20 H new ATOM 0 HA GLU A 17 22.475 -3.789 -6.052 1.00 52.12 H new ATOM 0 HB2 GLU A 17 25.397 -3.003 -5.779 1.00 64.11 H new ATOM 0 HB3 GLU A 17 24.744 -4.622 -5.933 1.00 64.11 H new ATOM 0 HG2 GLU A 17 23.787 -3.678 -8.225 1.00 4.33 H new ATOM 0 HG3 GLU A 17 25.068 -2.498 -8.032 1.00 4.33 H new ATOM 212 N GLY A 18 22.226 -2.414 -3.646 1.00 22.52 N ATOM 213 CA GLY A 18 22.134 -2.298 -2.202 1.00 73.51 C ATOM 214 C GLY A 18 20.831 -2.851 -1.658 1.00 63.33 C ATOM 215 O GLY A 18 19.912 -3.155 -2.420 1.00 3.34 O ATOM 0 H GLY A 18 21.452 -1.994 -4.160 1.00 22.52 H new ATOM 0 HA2 GLY A 18 22.969 -2.828 -1.744 1.00 73.51 H new ATOM 0 HA3 GLY A 18 22.227 -1.250 -1.918 1.00 73.51 H new ATOM 219 N ILE A 19 20.752 -2.984 -0.339 1.00 20.14 N ATOM 220 CA ILE A 19 19.553 -3.505 0.306 1.00 53.15 C ATOM 221 C ILE A 19 18.386 -2.533 0.163 1.00 70.44 C ATOM 222 O ILE A 19 17.223 -2.928 0.236 1.00 21.24 O ATOM 223 CB ILE A 19 19.793 -3.784 1.801 1.00 70.51 C ATOM 224 CG1 ILE A 19 21.072 -4.602 1.990 1.00 23.20 C ATOM 225 CG2 ILE A 19 18.599 -4.511 2.402 1.00 25.43 C ATOM 226 CD1 ILE A 19 21.039 -5.945 1.295 1.00 63.22 C ATOM 0 H ILE A 19 21.504 -2.738 0.305 1.00 20.14 H new ATOM 0 HA ILE A 19 19.307 -4.442 -0.195 1.00 53.15 H new ATOM 0 HB ILE A 19 19.913 -2.832 2.319 1.00 70.51 H new ATOM 0 HG12 ILE A 19 21.919 -4.028 1.614 1.00 23.20 H new ATOM 0 HG13 ILE A 19 21.240 -4.758 3.056 1.00 23.20 H new ATOM 0 HG21 ILE A 19 18.783 -4.701 3.459 1.00 25.43 H new ATOM 0 HG22 ILE A 19 17.706 -3.895 2.295 1.00 25.43 H new ATOM 0 HG23 ILE A 19 18.451 -5.458 1.883 1.00 25.43 H new ATOM 0 HD11 ILE A 19 21.978 -6.470 1.472 1.00 63.22 H new ATOM 0 HD12 ILE A 19 20.213 -6.538 1.688 1.00 63.22 H new ATOM 0 HD13 ILE A 19 20.903 -5.797 0.224 1.00 63.22 H new ATOM 238 N GLY A 20 18.706 -1.259 -0.044 1.00 75.43 N ATOM 239 CA GLY A 20 17.673 -0.251 -0.196 1.00 41.14 C ATOM 240 C GLY A 20 16.798 -0.496 -1.410 1.00 11.55 C ATOM 241 O GLY A 20 15.717 0.081 -1.530 1.00 42.32 O ATOM 0 H GLY A 20 19.661 -0.907 -0.109 1.00 75.43 H new ATOM 0 HA2 GLY A 20 17.051 -0.235 0.699 1.00 41.14 H new ATOM 0 HA3 GLY A 20 18.138 0.731 -0.279 1.00 41.14 H new ATOM 245 N SER A 21 17.266 -1.352 -2.312 1.00 33.12 N ATOM 246 CA SER A 21 16.520 -1.668 -3.525 1.00 3.42 C ATOM 247 C SER A 21 15.308 -2.538 -3.207 1.00 3.12 C ATOM 248 O SER A 21 14.177 -2.201 -3.561 1.00 24.24 O ATOM 249 CB SER A 21 17.424 -2.380 -4.533 1.00 32.30 C ATOM 250 OG SER A 21 17.880 -3.621 -4.021 1.00 54.25 O ATOM 0 H SER A 21 18.158 -1.839 -2.226 1.00 33.12 H new ATOM 0 HA SER A 21 16.168 -0.733 -3.960 1.00 3.42 H new ATOM 0 HB2 SER A 21 16.879 -2.545 -5.462 1.00 32.30 H new ATOM 0 HB3 SER A 21 18.278 -1.746 -4.772 1.00 32.30 H new ATOM 0 HG SER A 21 18.630 -3.467 -3.409 1.00 54.25 H new ATOM 255 N LEU A 22 15.552 -3.659 -2.537 1.00 3.21 N ATOM 256 CA LEU A 22 14.482 -4.579 -2.170 1.00 33.30 C ATOM 257 C LEU A 22 13.384 -3.857 -1.395 1.00 24.11 C ATOM 258 O LEU A 22 12.199 -4.139 -1.569 1.00 14.32 O ATOM 259 CB LEU A 22 15.038 -5.733 -1.333 1.00 45.53 C ATOM 260 CG LEU A 22 15.777 -6.826 -2.105 1.00 70.53 C ATOM 261 CD1 LEU A 22 17.179 -6.366 -2.473 1.00 61.41 C ATOM 262 CD2 LEU A 22 15.832 -8.110 -1.290 1.00 74.32 C ATOM 0 H LEU A 22 16.482 -3.952 -2.237 1.00 3.21 H new ATOM 0 HA LEU A 22 14.051 -4.979 -3.088 1.00 33.30 H new ATOM 0 HB2 LEU A 22 15.717 -5.320 -0.587 1.00 45.53 H new ATOM 0 HB3 LEU A 22 14.212 -6.194 -0.791 1.00 45.53 H new ATOM 0 HG LEU A 22 15.230 -7.026 -3.026 1.00 70.53 H new ATOM 0 HD11 LEU A 22 17.689 -7.157 -3.022 1.00 61.41 H new ATOM 0 HD12 LEU A 22 17.117 -5.474 -3.096 1.00 61.41 H new ATOM 0 HD13 LEU A 22 17.737 -6.137 -1.565 1.00 61.41 H new ATOM 0 HD21 LEU A 22 16.362 -8.877 -1.855 1.00 74.32 H new ATOM 0 HD22 LEU A 22 16.355 -7.924 -0.352 1.00 74.32 H new ATOM 0 HD23 LEU A 22 14.818 -8.450 -1.078 1.00 74.32 H new ATOM 274 N VAL A 23 13.788 -2.923 -0.540 1.00 12.41 N ATOM 275 CA VAL A 23 12.839 -2.157 0.260 1.00 51.04 C ATOM 276 C VAL A 23 12.290 -0.971 -0.525 1.00 72.15 C ATOM 277 O VAL A 23 11.209 -0.464 -0.229 1.00 74.35 O ATOM 278 CB VAL A 23 13.486 -1.643 1.559 1.00 4.21 C ATOM 279 CG1 VAL A 23 14.083 -2.796 2.351 1.00 24.11 C ATOM 280 CG2 VAL A 23 14.544 -0.595 1.248 1.00 1.44 C ATOM 0 H VAL A 23 14.766 -2.678 -0.383 1.00 12.41 H new ATOM 0 HA VAL A 23 12.021 -2.832 0.513 1.00 51.04 H new ATOM 0 HB VAL A 23 12.713 -1.176 2.170 1.00 4.21 H new ATOM 0 HG11 VAL A 23 14.536 -2.413 3.266 1.00 24.11 H new ATOM 0 HG12 VAL A 23 13.298 -3.508 2.605 1.00 24.11 H new ATOM 0 HG13 VAL A 23 14.844 -3.294 1.751 1.00 24.11 H new ATOM 0 HG21 VAL A 23 14.991 -0.242 2.177 1.00 1.44 H new ATOM 0 HG22 VAL A 23 15.317 -1.034 0.617 1.00 1.44 H new ATOM 0 HG23 VAL A 23 14.083 0.244 0.726 1.00 1.44 H new ATOM 290 N GLY A 24 13.043 -0.533 -1.530 1.00 23.03 N ATOM 291 CA GLY A 24 12.615 0.590 -2.343 1.00 4.31 C ATOM 292 C GLY A 24 11.308 0.321 -3.061 1.00 41.33 C ATOM 293 O GLY A 24 10.332 1.051 -2.885 1.00 35.44 O ATOM 0 H GLY A 24 13.942 -0.936 -1.795 1.00 23.03 H new ATOM 0 HA2 GLY A 24 12.504 1.471 -1.711 1.00 4.31 H new ATOM 0 HA3 GLY A 24 13.388 0.819 -3.076 1.00 4.31 H new ATOM 297 N THR A 25 11.288 -0.729 -3.877 1.00 14.43 N ATOM 298 CA THR A 25 10.092 -1.091 -4.627 1.00 13.41 C ATOM 299 C THR A 25 8.948 -1.464 -3.691 1.00 72.11 C ATOM 300 O THR A 25 7.778 -1.392 -4.066 1.00 51.11 O ATOM 301 CB THR A 25 10.363 -2.267 -5.583 1.00 20.51 C ATOM 302 OG1 THR A 25 10.418 -3.494 -4.846 1.00 63.23 O ATOM 303 CG2 THR A 25 11.669 -2.063 -6.336 1.00 52.00 C ATOM 0 H THR A 25 12.087 -1.343 -4.035 1.00 14.43 H new ATOM 0 HA THR A 25 9.808 -0.216 -5.212 1.00 13.41 H new ATOM 0 HB THR A 25 9.549 -2.314 -6.306 1.00 20.51 H new ATOM 0 HG1 THR A 25 10.589 -4.238 -5.461 1.00 63.23 H new ATOM 0 HG21 THR A 25 11.839 -2.907 -7.005 1.00 52.00 H new ATOM 0 HG22 THR A 25 11.613 -1.143 -6.918 1.00 52.00 H new ATOM 0 HG23 THR A 25 12.492 -1.993 -5.625 1.00 52.00 H new ATOM 310 N ALA A 26 9.293 -1.863 -2.471 1.00 43.24 N ATOM 311 CA ALA A 26 8.294 -2.245 -1.481 1.00 25.00 C ATOM 312 C ALA A 26 7.772 -1.025 -0.729 1.00 70.44 C ATOM 313 O ALA A 26 6.682 -1.056 -0.158 1.00 52.21 O ATOM 314 CB ALA A 26 8.878 -3.258 -0.507 1.00 13.22 C ATOM 0 H ALA A 26 10.257 -1.930 -2.145 1.00 43.24 H new ATOM 0 HA ALA A 26 7.455 -2.703 -2.005 1.00 25.00 H new ATOM 0 HB1 ALA A 26 8.121 -3.535 0.227 1.00 13.22 H new ATOM 0 HB2 ALA A 26 9.196 -4.146 -1.053 1.00 13.22 H new ATOM 0 HB3 ALA A 26 9.735 -2.819 0.003 1.00 13.22 H new ATOM 320 N PHE A 27 8.557 0.047 -0.733 1.00 13.00 N ATOM 321 CA PHE A 27 8.174 1.277 -0.050 1.00 14.03 C ATOM 322 C PHE A 27 7.208 2.095 -0.903 1.00 22.15 C ATOM 323 O PHE A 27 6.221 2.633 -0.401 1.00 14.20 O ATOM 324 CB PHE A 27 9.414 2.111 0.279 1.00 71.35 C ATOM 325 CG PHE A 27 9.918 1.910 1.679 1.00 33.02 C ATOM 326 CD1 PHE A 27 10.066 0.635 2.200 1.00 63.41 C ATOM 327 CD2 PHE A 27 10.243 2.996 2.475 1.00 43.51 C ATOM 328 CE1 PHE A 27 10.529 0.447 3.489 1.00 50.23 C ATOM 329 CE2 PHE A 27 10.707 2.815 3.764 1.00 12.34 C ATOM 330 CZ PHE A 27 10.851 1.539 4.271 1.00 32.24 C ATOM 0 H PHE A 27 9.462 0.089 -1.202 1.00 13.00 H new ATOM 0 HA PHE A 27 7.671 1.006 0.878 1.00 14.03 H new ATOM 0 HB2 PHE A 27 10.208 1.859 -0.424 1.00 71.35 H new ATOM 0 HB3 PHE A 27 9.182 3.166 0.133 1.00 71.35 H new ATOM 0 HD1 PHE A 27 9.817 -0.222 1.592 1.00 63.41 H new ATOM 0 HD2 PHE A 27 10.132 3.996 2.083 1.00 43.51 H new ATOM 0 HE1 PHE A 27 10.639 -0.552 3.884 1.00 50.23 H new ATOM 0 HE2 PHE A 27 10.957 3.671 4.374 1.00 12.34 H new ATOM 0 HZ PHE A 27 11.215 1.395 5.278 1.00 32.24 H new ATOM 353 N LEU A 29 7.469 4.859 -1.885 1.00 52.33 N ATOM 354 CA LEU A 29 7.442 6.230 -1.386 1.00 74.14 C ATOM 355 C LEU A 29 6.126 6.524 -0.673 1.00 73.31 C ATOM 356 O LEU A 29 5.560 7.607 -0.813 1.00 44.42 O ATOM 357 CB LEU A 29 7.642 7.217 -2.538 1.00 21.31 C ATOM 358 CG LEU A 29 9.062 7.317 -3.097 1.00 30.35 C ATOM 359 CD1 LEU A 29 9.074 8.129 -4.382 1.00 52.20 C ATOM 360 CD2 LEU A 29 9.998 7.931 -2.066 1.00 43.34 C ATOM 0 HA LEU A 29 8.256 6.346 -0.670 1.00 74.14 H new ATOM 0 HB2 LEU A 29 6.972 6.937 -3.351 1.00 21.31 H new ATOM 0 HB3 LEU A 29 7.336 8.207 -2.199 1.00 21.31 H new ATOM 0 HG LEU A 29 9.414 6.311 -3.325 1.00 30.35 H new ATOM 0 HD11 LEU A 29 10.093 8.189 -4.765 1.00 52.20 H new ATOM 0 HD12 LEU A 29 8.436 7.647 -5.123 1.00 52.20 H new ATOM 0 HD13 LEU A 29 8.702 9.134 -4.181 1.00 52.20 H new ATOM 0 HD21 LEU A 29 11.004 7.995 -2.480 1.00 43.34 H new ATOM 0 HD22 LEU A 29 9.648 8.930 -1.807 1.00 43.34 H new ATOM 0 HD23 LEU A 29 10.013 7.308 -1.171 1.00 43.34 H new ATOM 372 N GLY A 30 5.644 5.551 0.095 1.00 62.34 N ATOM 373 CA GLY A 30 4.400 5.725 0.820 1.00 13.33 C ATOM 374 C GLY A 30 3.936 4.448 1.491 1.00 33.24 C ATOM 375 O GLY A 30 4.581 3.956 2.417 1.00 35.42 O ATOM 0 H GLY A 30 6.094 4.645 0.228 1.00 62.34 H new ATOM 0 HA2 GLY A 30 4.528 6.502 1.574 1.00 13.33 H new ATOM 0 HA3 GLY A 30 3.628 6.072 0.133 1.00 13.33 H new