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= -3.01! C(o=-3!,f=-10!) USER MOD Single : A 5 CYS SG : rot 131:sc= 0.673 USER MOD Single : A 12 SER OG : rot 78:sc= 0.923 USER MOD Single : A 16 SER OG : rot -54:sc= 0.659 USER MOD Single : A 21 SER OG : rot 180:sc= -0.735 USER MOD Single : A 25 THR OG1 : rot -79:sc= 0.0252 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.209 -1.562 -1.412 1.00 65.52 N ATOM 2 CA GLY A 1 1.196 -1.397 -2.464 1.00 55.10 C ATOM 3 C GLY A 1 0.563 -1.236 -3.832 1.00 14.41 C ATOM 4 O GLY A 1 0.046 -2.196 -4.401 1.00 65.14 O ATOM 0 H1 GLY A 1 0.691 -1.668 -0.497 1.00 65.52 H new ATOM 0 H2 GLY A 1 -0.410 -0.727 -1.382 1.00 65.52 H new ATOM 0 H3 GLY A 1 -0.363 -2.410 -1.602 1.00 65.52 H new ATOM 0 HA2 GLY A 1 1.812 -0.524 -2.247 1.00 55.10 H new ATOM 0 HA3 GLY A 1 1.860 -2.261 -2.474 1.00 55.10 H new ATOM 8 N ASN A 2 0.601 -0.016 -4.360 1.00 31.42 N ATOM 9 CA ASN A 2 0.024 0.268 -5.669 1.00 3.01 C ATOM 10 C ASN A 2 0.966 -0.173 -6.785 1.00 73.15 C ATOM 11 O ASN A 2 2.130 -0.489 -6.541 1.00 53.02 O ATOM 12 CB ASN A 2 -0.278 1.762 -5.802 1.00 75.12 C ATOM 13 CG ASN A 2 0.891 2.629 -5.378 1.00 21.13 C ATOM 14 OD1 ASN A 2 1.720 3.019 -6.200 1.00 70.43 O ATOM 15 ND2 ASN A 2 0.963 2.935 -4.087 1.00 71.15 N ATOM 0 H ASN A 2 1.025 0.791 -3.902 1.00 31.42 H new ATOM 0 HA ASN A 2 -0.906 -0.294 -5.759 1.00 3.01 H new ATOM 0 HB2 ASN A 2 -0.537 1.987 -6.837 1.00 75.12 H new ATOM 0 HB3 ASN A 2 -1.149 2.009 -5.195 1.00 75.12 H new ATOM 0 HD21 ASN A 2 1.728 3.515 -3.742 1.00 71.15 H new ATOM 0 HD22 ASN A 2 0.253 2.590 -3.441 1.00 71.15 H new ATOM 22 N ALA A 3 0.453 -0.191 -8.011 1.00 61.45 N ATOM 23 CA ALA A 3 1.248 -0.591 -9.166 1.00 42.20 C ATOM 24 C ALA A 3 2.399 0.381 -9.403 1.00 0.21 C ATOM 25 O ALA A 3 3.436 0.008 -9.950 1.00 3.12 O ATOM 26 CB ALA A 3 0.370 -0.684 -10.405 1.00 11.20 C ATOM 0 H ALA A 3 -0.509 0.067 -8.230 1.00 61.45 H new ATOM 0 HA ALA A 3 1.673 -1.574 -8.961 1.00 42.20 H new ATOM 0 HB1 ALA A 3 0.977 -0.984 -11.259 1.00 11.20 H new ATOM 0 HB2 ALA A 3 -0.414 -1.423 -10.240 1.00 11.20 H new ATOM 0 HB3 ALA A 3 -0.082 0.287 -10.604 1.00 11.20 H new ATOM 32 N ALA A 4 2.208 1.629 -8.988 1.00 42.32 N ATOM 33 CA ALA A 4 3.231 2.654 -9.154 1.00 41.33 C ATOM 34 C ALA A 4 4.450 2.359 -8.287 1.00 1.00 C ATOM 35 O ALA A 4 5.584 2.371 -8.767 1.00 1.41 O ATOM 36 CB ALA A 4 2.663 4.026 -8.820 1.00 61.24 C ATOM 0 H ALA A 4 1.354 1.954 -8.534 1.00 42.32 H new ATOM 0 HA ALA A 4 3.549 2.649 -10.196 1.00 41.33 H new ATOM 0 HB1 ALA A 4 3.438 4.782 -8.948 1.00 61.24 H new ATOM 0 HB2 ALA A 4 1.828 4.246 -9.485 1.00 61.24 H new ATOM 0 HB3 ALA A 4 2.316 4.034 -7.787 1.00 61.24 H new ATOM 42 N CYS A 5 4.210 2.094 -7.007 1.00 53.42 N ATOM 43 CA CYS A 5 5.288 1.797 -6.072 1.00 13.03 C ATOM 44 C CYS A 5 6.004 0.507 -6.460 1.00 23.11 C ATOM 45 O CYS A 5 7.230 0.417 -6.383 1.00 53.31 O ATOM 46 CB CYS A 5 4.738 1.680 -4.649 1.00 23.24 C ATOM 47 SG CYS A 5 6.000 1.861 -3.347 1.00 61.42 S ATOM 0 H CYS A 5 3.278 2.079 -6.594 1.00 53.42 H new ATOM 0 HA CYS A 5 6.006 2.616 -6.111 1.00 13.03 H new ATOM 0 HB2 CYS A 5 3.970 2.440 -4.504 1.00 23.24 H new ATOM 0 HB3 CYS A 5 4.252 0.711 -4.537 1.00 23.24 H new ATOM 0 HG CYS A 5 5.591 2.722 -2.463 1.00 61.42 H new ATOM 52 N VAL A 6 5.231 -0.490 -6.877 1.00 61.54 N ATOM 53 CA VAL A 6 5.791 -1.775 -7.279 1.00 60.32 C ATOM 54 C VAL A 6 6.813 -1.604 -8.397 1.00 51.15 C ATOM 55 O VAL A 6 7.956 -2.045 -8.280 1.00 64.50 O ATOM 56 CB VAL A 6 4.690 -2.745 -7.749 1.00 24.13 C ATOM 57 CG1 VAL A 6 5.296 -4.071 -8.184 1.00 4.25 C ATOM 58 CG2 VAL A 6 3.661 -2.955 -6.648 1.00 63.33 C ATOM 0 H VAL A 6 4.215 -0.433 -6.945 1.00 61.54 H new ATOM 0 HA VAL A 6 6.284 -2.194 -6.401 1.00 60.32 H new ATOM 0 HB VAL A 6 4.185 -2.305 -8.609 1.00 24.13 H new ATOM 0 HG11 VAL A 6 4.503 -4.743 -8.513 1.00 4.25 H new ATOM 0 HG12 VAL A 6 5.991 -3.901 -9.006 1.00 4.25 H new ATOM 0 HG13 VAL A 6 5.828 -4.520 -7.346 1.00 4.25 H new ATOM 0 HG21 VAL A 6 2.890 -3.643 -6.996 1.00 63.33 H new ATOM 0 HG22 VAL A 6 4.150 -3.373 -5.768 1.00 63.33 H new ATOM 0 HG23 VAL A 6 3.205 -2.000 -6.390 1.00 63.33 H new ATOM 68 N ILE A 7 6.393 -0.960 -9.481 1.00 43.22 N ATOM 69 CA ILE A 7 7.273 -0.729 -10.620 1.00 52.53 C ATOM 70 C ILE A 7 8.427 0.195 -10.245 1.00 52.12 C ATOM 71 O ILE A 7 9.516 0.106 -10.810 1.00 51.14 O ATOM 72 CB ILE A 7 6.507 -0.118 -11.808 1.00 55.44 C ATOM 73 CG1 ILE A 7 5.350 -1.030 -12.221 1.00 33.23 C ATOM 74 CG2 ILE A 7 7.447 0.117 -12.981 1.00 1.11 C ATOM 75 CD1 ILE A 7 4.377 -0.378 -13.178 1.00 43.14 C ATOM 0 H ILE A 7 5.450 -0.589 -9.594 1.00 43.22 H new ATOM 0 HA ILE A 7 7.669 -1.701 -10.914 1.00 52.53 H new ATOM 0 HB ILE A 7 6.095 0.843 -11.499 1.00 55.44 H new ATOM 0 HG12 ILE A 7 5.755 -1.930 -12.685 1.00 33.23 H new ATOM 0 HG13 ILE A 7 4.811 -1.347 -11.328 1.00 33.23 H new ATOM 0 HG21 ILE A 7 6.890 0.549 -13.813 1.00 1.11 H new ATOM 0 HG22 ILE A 7 8.240 0.802 -12.680 1.00 1.11 H new ATOM 0 HG23 ILE A 7 7.885 -0.831 -13.292 1.00 1.11 H new ATOM 0 HD11 ILE A 7 3.584 -1.083 -13.427 1.00 43.14 H new ATOM 0 HD12 ILE A 7 3.943 0.506 -12.710 1.00 43.14 H new ATOM 0 HD13 ILE A 7 4.902 -0.086 -14.088 1.00 43.14 H new ATOM 87 N GLY A 8 8.180 1.082 -9.285 1.00 63.25 N ATOM 88 CA GLY A 8 9.209 2.008 -8.850 1.00 13.25 C ATOM 89 C GLY A 8 10.303 1.327 -8.052 1.00 72.40 C ATOM 90 O GLY A 8 11.421 1.834 -7.958 1.00 61.45 O ATOM 0 H GLY A 8 7.287 1.175 -8.802 1.00 63.25 H new ATOM 0 HA2 GLY A 8 9.648 2.494 -9.721 1.00 13.25 H new ATOM 0 HA3 GLY A 8 8.755 2.792 -8.243 1.00 13.25 H new ATOM 94 N CYS A 9 9.981 0.174 -7.474 1.00 11.43 N ATOM 95 CA CYS A 9 10.944 -0.578 -6.678 1.00 15.41 C ATOM 96 C CYS A 9 12.076 -1.108 -7.552 1.00 41.24 C ATOM 97 O CYS A 9 13.244 -1.068 -7.165 1.00 2.44 O ATOM 98 CB CYS A 9 10.250 -1.739 -5.963 1.00 54.05 C ATOM 99 SG CYS A 9 9.209 -1.231 -4.557 1.00 74.53 S ATOM 0 H CYS A 9 9.060 -0.260 -7.542 1.00 11.43 H new ATOM 0 HA CYS A 9 11.368 0.096 -5.934 1.00 15.41 H new ATOM 0 HB2 CYS A 9 9.633 -2.278 -6.682 1.00 54.05 H new ATOM 0 HB3 CYS A 9 11.007 -2.437 -5.607 1.00 54.05 H new ATOM 104 N ILE A 10 11.722 -1.604 -8.733 1.00 51.52 N ATOM 105 CA ILE A 10 12.708 -2.140 -9.663 1.00 21.12 C ATOM 106 C ILE A 10 13.643 -1.045 -10.165 1.00 23.14 C ATOM 107 O ILE A 10 14.783 -1.313 -10.543 1.00 52.21 O ATOM 108 CB ILE A 10 12.033 -2.817 -10.871 1.00 4.24 C ATOM 109 CG1 ILE A 10 11.052 -3.891 -10.398 1.00 74.03 C ATOM 110 CG2 ILE A 10 13.082 -3.419 -11.794 1.00 52.02 C ATOM 111 CD1 ILE A 10 9.611 -3.429 -10.385 1.00 61.33 C ATOM 0 H ILE A 10 10.760 -1.646 -9.068 1.00 51.52 H new ATOM 0 HA ILE A 10 13.286 -2.885 -9.115 1.00 21.12 H new ATOM 0 HB ILE A 10 11.476 -2.063 -11.428 1.00 4.24 H new ATOM 0 HG12 ILE A 10 11.140 -4.763 -11.046 1.00 74.03 H new ATOM 0 HG13 ILE A 10 11.332 -4.211 -9.394 1.00 74.03 H new ATOM 0 HG21 ILE A 10 12.590 -3.894 -12.643 1.00 52.02 H new ATOM 0 HG22 ILE A 10 13.746 -2.632 -12.153 1.00 52.02 H new ATOM 0 HG23 ILE A 10 13.663 -4.163 -11.249 1.00 52.02 H new ATOM 0 HD11 ILE A 10 8.972 -4.241 -10.039 1.00 61.33 H new ATOM 0 HD12 ILE A 10 9.508 -2.576 -9.714 1.00 61.33 H new ATOM 0 HD13 ILE A 10 9.314 -3.137 -11.392 1.00 61.33 H new ATOM 123 N GLY A 11 13.153 0.191 -10.163 1.00 62.01 N ATOM 124 CA GLY A 11 13.959 1.309 -10.619 1.00 33.23 C ATOM 125 C GLY A 11 14.720 1.973 -9.489 1.00 45.00 C ATOM 126 O GLY A 11 15.747 2.614 -9.716 1.00 14.01 O ATOM 0 H GLY A 11 12.213 0.438 -9.854 1.00 62.01 H new ATOM 0 HA2 GLY A 11 14.665 0.961 -11.373 1.00 33.23 H new ATOM 0 HA3 GLY A 11 13.315 2.045 -11.101 1.00 33.23 H new ATOM 130 N SER A 12 14.217 1.821 -8.268 1.00 51.43 N ATOM 131 CA SER A 12 14.854 2.416 -7.099 1.00 51.43 C ATOM 132 C SER A 12 15.940 1.499 -6.547 1.00 24.12 C ATOM 133 O SER A 12 16.915 1.960 -5.952 1.00 22.41 O ATOM 134 CB SER A 12 13.813 2.703 -6.015 1.00 52.05 C ATOM 135 OG SER A 12 12.878 3.675 -6.451 1.00 33.32 O ATOM 0 H SER A 12 13.370 1.291 -8.063 1.00 51.43 H new ATOM 0 HA SER A 12 15.316 3.354 -7.406 1.00 51.43 H new ATOM 0 HB2 SER A 12 13.291 1.782 -5.755 1.00 52.05 H new ATOM 0 HB3 SER A 12 14.311 3.053 -5.111 1.00 52.05 H new ATOM 0 HG SER A 12 12.225 3.255 -7.049 1.00 33.32 H new ATOM 141 N CYS A 13 15.765 0.197 -6.748 1.00 3.22 N ATOM 142 CA CYS A 13 16.729 -0.787 -6.270 1.00 72.35 C ATOM 143 C CYS A 13 17.922 -0.884 -7.217 1.00 73.31 C ATOM 144 O CYS A 13 19.070 -0.957 -6.780 1.00 65.15 O ATOM 145 CB CYS A 13 16.063 -2.157 -6.130 1.00 35.41 C ATOM 146 SG CYS A 13 15.468 -2.526 -4.448 1.00 55.20 S ATOM 0 H CYS A 13 14.964 -0.201 -7.239 1.00 3.22 H new ATOM 0 HA CYS A 13 17.088 -0.463 -5.293 1.00 72.35 H new ATOM 0 HB2 CYS A 13 15.222 -2.213 -6.822 1.00 35.41 H new ATOM 0 HB3 CYS A 13 16.774 -2.927 -6.430 1.00 35.41 H new ATOM 151 N VAL A 14 17.641 -0.884 -8.516 1.00 74.44 N ATOM 152 CA VAL A 14 18.689 -0.971 -9.525 1.00 45.15 C ATOM 153 C VAL A 14 19.755 0.097 -9.304 1.00 30.35 C ATOM 154 O VAL A 14 20.947 -0.157 -9.477 1.00 4.12 O ATOM 155 CB VAL A 14 18.115 -0.820 -10.947 1.00 10.55 C ATOM 156 CG1 VAL A 14 17.330 0.478 -11.070 1.00 64.31 C ATOM 157 CG2 VAL A 14 19.229 -0.879 -11.980 1.00 43.23 C ATOM 0 H VAL A 14 16.696 -0.825 -8.894 1.00 74.44 H new ATOM 0 HA VAL A 14 19.141 -1.958 -9.427 1.00 45.15 H new ATOM 0 HB VAL A 14 17.433 -1.649 -11.135 1.00 10.55 H new ATOM 0 HG11 VAL A 14 16.932 0.568 -12.081 1.00 64.31 H new ATOM 0 HG12 VAL A 14 16.507 0.475 -10.355 1.00 64.31 H new ATOM 0 HG13 VAL A 14 17.988 1.322 -10.863 1.00 64.31 H new ATOM 0 HG21 VAL A 14 18.805 -0.771 -12.978 1.00 43.23 H new ATOM 0 HG22 VAL A 14 19.938 -0.072 -11.797 1.00 43.23 H new ATOM 0 HG23 VAL A 14 19.743 -1.837 -11.906 1.00 43.23 H new ATOM 167 N ILE A 15 19.317 1.291 -8.919 1.00 21.32 N ATOM 168 CA ILE A 15 20.234 2.397 -8.671 1.00 72.44 C ATOM 169 C ILE A 15 21.100 2.129 -7.446 1.00 23.34 C ATOM 170 O ILE A 15 22.218 2.634 -7.340 1.00 71.13 O ATOM 171 CB ILE A 15 19.476 3.722 -8.471 1.00 13.15 C ATOM 172 CG1 ILE A 15 18.593 4.019 -9.684 1.00 51.05 C ATOM 173 CG2 ILE A 15 20.455 4.861 -8.230 1.00 10.24 C ATOM 174 CD1 ILE A 15 17.566 5.101 -9.435 1.00 10.24 C ATOM 0 H ILE A 15 18.333 1.517 -8.772 1.00 21.32 H new ATOM 0 HA ILE A 15 20.871 2.482 -9.551 1.00 72.44 H new ATOM 0 HB ILE A 15 18.835 3.628 -7.594 1.00 13.15 H new ATOM 0 HG12 ILE A 15 19.226 4.316 -10.520 1.00 51.05 H new ATOM 0 HG13 ILE A 15 18.080 3.105 -9.982 1.00 51.05 H new ATOM 0 HG21 ILE A 15 19.904 5.791 -8.090 1.00 10.24 H new ATOM 0 HG22 ILE A 15 21.045 4.651 -7.338 1.00 10.24 H new ATOM 0 HG23 ILE A 15 21.119 4.958 -9.089 1.00 10.24 H new ATOM 0 HD11 ILE A 15 16.976 5.258 -10.338 1.00 10.24 H new ATOM 0 HD12 ILE A 15 16.908 4.798 -8.620 1.00 10.24 H new ATOM 0 HD13 ILE A 15 18.072 6.028 -9.167 1.00 10.24 H new ATOM 186 N SER A 16 20.578 1.329 -6.521 1.00 55.14 N ATOM 187 CA SER A 16 21.302 0.995 -5.301 1.00 64.11 C ATOM 188 C SER A 16 22.018 -0.345 -5.444 1.00 34.12 C ATOM 189 O SER A 16 22.212 -1.064 -4.464 1.00 43.40 O ATOM 190 CB SER A 16 20.344 0.950 -4.109 1.00 50.05 C ATOM 191 OG SER A 16 21.051 0.794 -2.892 1.00 5.35 O ATOM 0 H SER A 16 19.655 0.900 -6.594 1.00 55.14 H new ATOM 0 HA SER A 16 22.049 1.770 -5.128 1.00 64.11 H new ATOM 0 HB2 SER A 16 19.756 1.867 -4.076 1.00 50.05 H new ATOM 0 HB3 SER A 16 19.642 0.125 -4.234 1.00 50.05 H new ATOM 0 HG SER A 16 21.628 0.004 -2.948 1.00 5.35 H new ATOM 197 N GLU A 17 22.406 -0.674 -6.672 1.00 1.30 N ATOM 198 CA GLU A 17 23.099 -1.928 -6.943 1.00 51.35 C ATOM 199 C GLU A 17 22.333 -3.110 -6.358 1.00 75.53 C ATOM 200 O GLU A 17 22.923 -4.123 -5.985 1.00 31.12 O ATOM 201 CB GLU A 17 24.516 -1.888 -6.367 1.00 32.50 C ATOM 202 CG GLU A 17 25.477 -1.031 -7.173 1.00 22.22 C ATOM 203 CD GLU A 17 25.860 -1.669 -8.494 1.00 51.34 C ATOM 204 OE1 GLU A 17 25.392 -2.794 -8.769 1.00 4.54 O ATOM 205 OE2 GLU A 17 26.627 -1.042 -9.255 1.00 2.43 O ATOM 0 H GLU A 17 22.252 -0.090 -7.494 1.00 1.30 H new ATOM 0 HA GLU A 17 23.158 -2.055 -8.024 1.00 51.35 H new ATOM 0 HB2 GLU A 17 24.473 -1.509 -5.346 1.00 32.50 H new ATOM 0 HB3 GLU A 17 24.906 -2.904 -6.314 1.00 32.50 H new ATOM 0 HG2 GLU A 17 25.021 -0.059 -7.362 1.00 22.22 H new ATOM 0 HG3 GLU A 17 26.378 -0.851 -6.586 1.00 22.22 H new ATOM 212 N GLY A 18 21.012 -2.973 -6.282 1.00 22.15 N ATOM 213 CA GLY A 18 20.186 -4.036 -5.741 1.00 30.55 C ATOM 214 C GLY A 18 20.589 -4.425 -4.332 1.00 5.51 C ATOM 215 O GLY A 18 20.279 -5.523 -3.871 1.00 31.23 O ATOM 0 H GLY A 18 20.500 -2.145 -6.586 1.00 22.15 H new ATOM 0 HA2 GLY A 18 19.143 -3.718 -5.742 1.00 30.55 H new ATOM 0 HA3 GLY A 18 20.254 -4.910 -6.389 1.00 30.55 H new ATOM 219 N ILE A 19 21.284 -3.522 -3.647 1.00 64.24 N ATOM 220 CA ILE A 19 21.731 -3.777 -2.284 1.00 2.24 C ATOM 221 C ILE A 19 20.563 -3.732 -1.305 1.00 14.31 C ATOM 222 O ILE A 19 20.608 -4.344 -0.239 1.00 30.40 O ATOM 223 CB ILE A 19 22.797 -2.757 -1.841 1.00 13.24 C ATOM 224 CG1 ILE A 19 24.016 -2.827 -2.763 1.00 14.20 C ATOM 225 CG2 ILE A 19 23.203 -3.009 -0.396 1.00 64.05 C ATOM 226 CD1 ILE A 19 24.749 -4.148 -2.696 1.00 2.13 C ATOM 0 H ILE A 19 21.549 -2.608 -4.014 1.00 64.24 H new ATOM 0 HA ILE A 19 22.170 -4.775 -2.277 1.00 2.24 H new ATOM 0 HB ILE A 19 22.371 -1.756 -1.909 1.00 13.24 H new ATOM 0 HG12 ILE A 19 23.695 -2.650 -3.790 1.00 14.20 H new ATOM 0 HG13 ILE A 19 24.706 -2.024 -2.502 1.00 14.20 H new ATOM 0 HG21 ILE A 19 23.957 -2.280 -0.097 1.00 64.05 H new ATOM 0 HG22 ILE A 19 22.330 -2.913 0.249 1.00 64.05 H new ATOM 0 HG23 ILE A 19 23.614 -4.014 -0.303 1.00 64.05 H new ATOM 0 HD11 ILE A 19 25.601 -4.126 -3.375 1.00 2.13 H new ATOM 0 HD12 ILE A 19 25.100 -4.318 -1.678 1.00 2.13 H new ATOM 0 HD13 ILE A 19 24.074 -4.954 -2.986 1.00 2.13 H new ATOM 238 N GLY A 20 19.515 -3.002 -1.676 1.00 34.31 N ATOM 239 CA GLY A 20 18.347 -2.892 -0.821 1.00 24.14 C ATOM 240 C GLY A 20 17.049 -3.013 -1.593 1.00 71.12 C ATOM 241 O GLY A 20 16.099 -2.272 -1.343 1.00 54.34 O ATOM 0 H GLY A 20 19.454 -2.485 -2.553 1.00 34.31 H new ATOM 0 HA2 GLY A 20 18.385 -3.669 -0.057 1.00 24.14 H new ATOM 0 HA3 GLY A 20 18.369 -1.934 -0.302 1.00 24.14 H new ATOM 245 N SER A 21 17.008 -3.949 -2.536 1.00 20.41 N ATOM 246 CA SER A 21 15.818 -4.161 -3.352 1.00 21.33 C ATOM 247 C SER A 21 14.635 -4.587 -2.487 1.00 43.40 C ATOM 248 O SER A 21 13.494 -4.202 -2.743 1.00 55.05 O ATOM 249 CB SER A 21 16.089 -5.221 -4.421 1.00 45.25 C ATOM 250 OG SER A 21 17.289 -4.942 -5.122 1.00 62.33 O ATOM 0 H SER A 21 17.785 -4.573 -2.754 1.00 20.41 H new ATOM 0 HA SER A 21 15.569 -3.218 -3.839 1.00 21.33 H new ATOM 0 HB2 SER A 21 16.157 -6.204 -3.954 1.00 45.25 H new ATOM 0 HB3 SER A 21 15.255 -5.257 -5.122 1.00 45.25 H new ATOM 0 HG SER A 21 17.441 -5.634 -5.799 1.00 62.33 H new ATOM 255 N LEU A 22 14.917 -5.383 -1.462 1.00 15.35 N ATOM 256 CA LEU A 22 13.877 -5.862 -0.557 1.00 51.32 C ATOM 257 C LEU A 22 13.134 -4.695 0.085 1.00 53.30 C ATOM 258 O LEU A 22 11.906 -4.699 0.172 1.00 33.53 O ATOM 259 CB LEU A 22 14.487 -6.751 0.527 1.00 31.44 C ATOM 260 CG LEU A 22 14.658 -8.228 0.167 1.00 14.41 C ATOM 261 CD1 LEU A 22 13.313 -8.854 -0.170 1.00 3.31 C ATOM 262 CD2 LEU A 22 15.627 -8.384 -0.995 1.00 63.31 C ATOM 0 H LEU A 22 15.856 -5.711 -1.236 1.00 15.35 H new ATOM 0 HA LEU A 22 13.164 -6.446 -1.139 1.00 51.32 H new ATOM 0 HB2 LEU A 22 15.464 -6.347 0.793 1.00 31.44 H new ATOM 0 HB3 LEU A 22 13.862 -6.685 1.417 1.00 31.44 H new ATOM 0 HG LEU A 22 15.071 -8.748 1.031 1.00 14.41 H new ATOM 0 HD11 LEU A 22 13.454 -9.905 -0.424 1.00 3.31 H new ATOM 0 HD12 LEU A 22 12.649 -8.774 0.691 1.00 3.31 H new ATOM 0 HD13 LEU A 22 12.871 -8.332 -1.019 1.00 3.31 H new ATOM 0 HD21 LEU A 22 15.737 -9.441 -1.238 1.00 63.31 H new ATOM 0 HD22 LEU A 22 15.242 -7.850 -1.864 1.00 63.31 H new ATOM 0 HD23 LEU A 22 16.597 -7.973 -0.717 1.00 63.31 H new ATOM 274 N VAL A 23 13.886 -3.694 0.532 1.00 65.25 N ATOM 275 CA VAL A 23 13.299 -2.518 1.163 1.00 63.34 C ATOM 276 C VAL A 23 12.838 -1.507 0.119 1.00 31.20 C ATOM 277 O VAL A 23 11.943 -0.702 0.372 1.00 34.54 O ATOM 278 CB VAL A 23 14.298 -1.836 2.117 1.00 54.25 C ATOM 279 CG1 VAL A 23 14.721 -2.793 3.220 1.00 3.12 C ATOM 280 CG2 VAL A 23 15.507 -1.328 1.347 1.00 42.34 C ATOM 0 H VAL A 23 14.904 -3.674 0.469 1.00 65.25 H new ATOM 0 HA VAL A 23 12.438 -2.862 1.736 1.00 63.34 H new ATOM 0 HB VAL A 23 13.806 -0.981 2.580 1.00 54.25 H new ATOM 0 HG11 VAL A 23 15.427 -2.294 3.884 1.00 3.12 H new ATOM 0 HG12 VAL A 23 13.844 -3.103 3.789 1.00 3.12 H new ATOM 0 HG13 VAL A 23 15.196 -3.670 2.779 1.00 3.12 H new ATOM 0 HG21 VAL A 23 16.202 -0.849 2.036 1.00 42.34 H new ATOM 0 HG22 VAL A 23 16.003 -2.165 0.855 1.00 42.34 H new ATOM 0 HG23 VAL A 23 15.184 -0.606 0.597 1.00 42.34 H new ATOM 290 N GLY A 24 13.456 -1.555 -1.057 1.00 42.22 N ATOM 291 CA GLY A 24 13.095 -0.638 -2.123 1.00 2.14 C ATOM 292 C GLY A 24 11.606 -0.637 -2.407 1.00 3.10 C ATOM 293 O GLY A 24 11.002 0.420 -2.594 1.00 64.04 O ATOM 0 H GLY A 24 14.200 -2.212 -1.291 1.00 42.22 H new ATOM 0 HA2 GLY A 24 13.411 0.370 -1.854 1.00 2.14 H new ATOM 0 HA3 GLY A 24 13.635 -0.910 -3.030 1.00 2.14 H new ATOM 297 N THR A 25 11.011 -1.825 -2.441 1.00 71.12 N ATOM 298 CA THR A 25 9.584 -1.958 -2.708 1.00 2.33 C ATOM 299 C THR A 25 8.760 -1.165 -1.699 1.00 65.22 C ATOM 300 O THR A 25 7.617 -0.799 -1.969 1.00 10.03 O ATOM 301 CB THR A 25 9.140 -3.432 -2.670 1.00 65.33 C ATOM 302 OG1 THR A 25 9.104 -3.899 -1.317 1.00 14.41 O ATOM 303 CG2 THR A 25 10.084 -4.302 -3.486 1.00 65.43 C ATOM 0 H THR A 25 11.495 -2.709 -2.287 1.00 71.12 H new ATOM 0 HA THR A 25 9.411 -1.560 -3.708 1.00 2.33 H new ATOM 0 HB THR A 25 8.142 -3.499 -3.103 1.00 65.33 H new ATOM 0 HG1 THR A 25 10.013 -4.112 -1.020 1.00 14.41 H new ATOM 0 HG21 THR A 25 9.751 -5.339 -3.445 1.00 65.43 H new ATOM 0 HG22 THR A 25 10.087 -3.963 -4.522 1.00 65.43 H new ATOM 0 HG23 THR A 25 11.092 -4.228 -3.077 1.00 65.43 H new ATOM 310 N ALA A 26 9.349 -0.903 -0.537 1.00 22.01 N ATOM 311 CA ALA A 26 8.670 -0.151 0.511 1.00 61.11 C ATOM 312 C ALA A 26 8.827 1.351 0.298 1.00 32.25 C ATOM 313 O ALA A 26 7.999 2.142 0.752 1.00 62.35 O ATOM 314 CB ALA A 26 9.204 -0.551 1.878 1.00 22.23 C ATOM 0 H ALA A 26 10.295 -1.200 -0.298 1.00 22.01 H new ATOM 0 HA ALA A 26 7.607 -0.389 0.465 1.00 61.11 H new ATOM 0 HB1 ALA A 26 8.688 0.018 2.651 1.00 22.23 H new ATOM 0 HB2 ALA A 26 9.034 -1.616 2.038 1.00 22.23 H new ATOM 0 HB3 ALA A 26 10.273 -0.343 1.926 1.00 22.23 H new ATOM 320 N PHE A 27 9.894 1.738 -0.393 1.00 31.33 N ATOM 321 CA PHE A 27 10.160 3.146 -0.664 1.00 31.43 C ATOM 322 C PHE A 27 8.973 3.798 -1.366 1.00 14.23 C ATOM 323 O PHE A 27 8.735 4.998 -1.224 1.00 42.34 O ATOM 324 CB PHE A 27 11.418 3.293 -1.522 1.00 21.21 C ATOM 325 CG PHE A 27 12.145 4.589 -1.303 1.00 54.12 C ATOM 326 CD1 PHE A 27 12.946 4.770 -0.188 1.00 23.43 C ATOM 327 CD2 PHE A 27 12.025 5.627 -2.213 1.00 3.30 C ATOM 328 CE1 PHE A 27 13.617 5.961 0.016 1.00 14.14 C ATOM 329 CE2 PHE A 27 12.693 6.821 -2.014 1.00 64.25 C ATOM 330 CZ PHE A 27 13.489 6.988 -0.898 1.00 0.42 C ATOM 0 H PHE A 27 10.589 1.096 -0.776 1.00 31.33 H new ATOM 0 HA PHE A 27 10.318 3.650 0.289 1.00 31.43 H new ATOM 0 HB2 PHE A 27 12.094 2.466 -1.306 1.00 21.21 H new ATOM 0 HB3 PHE A 27 11.142 3.214 -2.574 1.00 21.21 H new ATOM 0 HD1 PHE A 27 13.048 3.971 0.531 1.00 23.43 H new ATOM 0 HD2 PHE A 27 11.403 5.502 -3.087 1.00 3.30 H new ATOM 0 HE1 PHE A 27 14.240 6.088 0.889 1.00 14.14 H new ATOM 0 HE2 PHE A 27 12.592 7.623 -2.731 1.00 64.25 H new ATOM 0 HZ PHE A 27 14.011 7.920 -0.740 1.00 0.42 H new ATOM 353 N LEU A 29 6.113 3.598 -0.622 1.00 1.24 N ATOM 354 CA LEU A 29 5.146 3.992 0.397 1.00 32.21 C ATOM 355 C LEU A 29 5.814 4.816 1.493 1.00 21.42 C ATOM 356 O LEU A 29 5.680 4.516 2.679 1.00 73.43 O ATOM 357 CB LEU A 29 4.484 2.754 1.005 1.00 10.14 C ATOM 358 CG LEU A 29 3.795 1.809 0.020 1.00 21.14 C ATOM 359 CD1 LEU A 29 3.763 0.393 0.574 1.00 74.45 C ATOM 360 CD2 LEU A 29 2.387 2.295 -0.289 1.00 13.00 C ATOM 0 HA LEU A 29 4.383 4.608 -0.080 1.00 32.21 H new ATOM 0 HB2 LEU A 29 5.243 2.190 1.548 1.00 10.14 H new ATOM 0 HB3 LEU A 29 3.747 3.083 1.737 1.00 10.14 H new ATOM 0 HG LEU A 29 4.367 1.802 -0.908 1.00 21.14 H new ATOM 0 HD11 LEU A 29 3.269 -0.266 -0.140 1.00 74.45 H new ATOM 0 HD12 LEU A 29 4.782 0.046 0.744 1.00 74.45 H new ATOM 0 HD13 LEU A 29 3.215 0.383 1.516 1.00 74.45 H new ATOM 0 HD21 LEU A 29 1.912 1.610 -0.992 1.00 13.00 H new ATOM 0 HD22 LEU A 29 1.805 2.332 0.632 1.00 13.00 H new ATOM 0 HD23 LEU A 29 2.434 3.291 -0.729 1.00 13.00 H new ATOM 372 N GLY A 30 6.534 5.858 1.088 1.00 74.21 N ATOM 373 CA GLY A 30 7.210 6.710 2.048 1.00 43.33 C ATOM 374 C GLY A 30 8.644 6.284 2.292 1.00 21.23 C ATOM 375 O GLY A 30 9.206 5.503 1.524 1.00 31.13 O ATOM 0 H GLY A 30 6.661 6.127 0.112 1.00 74.21 H new ATOM 0 HA2 GLY A 30 7.196 7.739 1.689 1.00 43.33 H new ATOM 0 HA3 GLY A 30 6.664 6.694 2.991 1.00 43.33 H new