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= -0.335 (180deg=-0.335) USER MOD Single : A 2 ASN : amide:sc= -1.14 K(o=-1.1,f=-3.9!) USER MOD Single : A 5 CYS SG : rot -115:sc= 0.974 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -46:sc= 0.462 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0472 USER MOD Single : A 25 THR OG1 : rot -88:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.730 -1.410 0.198 1.00 3.25 N ATOM 2 CA GLY A 1 3.300 -1.618 -1.120 1.00 2.02 C ATOM 3 C GLY A 1 2.266 -1.506 -2.223 1.00 23.23 C ATOM 4 O GLY A 1 1.537 -2.458 -2.498 1.00 23.23 O ATOM 0 H1 GLY A 1 3.477 -1.497 0.917 1.00 3.25 H new ATOM 0 H2 GLY A 1 2.310 -0.460 0.248 1.00 3.25 H new ATOM 0 H3 GLY A 1 1.995 -2.124 0.375 1.00 3.25 H new ATOM 0 HA2 GLY A 1 4.090 -0.886 -1.291 1.00 2.02 H new ATOM 0 HA3 GLY A 1 3.764 -2.603 -1.160 1.00 2.02 H new ATOM 8 N ASN A 2 2.202 -0.339 -2.855 1.00 14.00 N ATOM 9 CA ASN A 2 1.247 -0.105 -3.933 1.00 22.52 C ATOM 10 C ASN A 2 1.761 -0.681 -5.249 1.00 22.53 C ATOM 11 O ASN A 2 2.966 -0.839 -5.440 1.00 45.35 O ATOM 12 CB ASN A 2 0.979 1.393 -4.089 1.00 22.20 C ATOM 13 CG ASN A 2 -0.014 1.690 -5.196 1.00 44.21 C ATOM 14 OD1 ASN A 2 0.252 2.504 -6.081 1.00 12.12 O ATOM 15 ND2 ASN A 2 -1.165 1.030 -5.151 1.00 61.13 N ATOM 0 H ASN A 2 2.799 0.459 -2.640 1.00 14.00 H new ATOM 0 HA ASN A 2 0.315 -0.609 -3.675 1.00 22.52 H new ATOM 0 HB2 ASN A 2 0.600 1.792 -3.148 1.00 22.20 H new ATOM 0 HB3 ASN A 2 1.917 1.907 -4.298 1.00 22.20 H new ATOM 0 HD21 ASN A 2 -1.872 1.188 -5.869 1.00 61.13 H new ATOM 0 HD22 ASN A 2 -1.342 0.365 -4.399 1.00 61.13 H new ATOM 22 N ALA A 3 0.838 -0.994 -6.152 1.00 51.53 N ATOM 23 CA ALA A 3 1.197 -1.549 -7.451 1.00 63.30 C ATOM 24 C ALA A 3 2.116 -0.604 -8.218 1.00 1.05 C ATOM 25 O ALA A 3 2.950 -1.041 -9.010 1.00 53.24 O ATOM 26 CB ALA A 3 -0.055 -1.845 -8.263 1.00 61.32 C ATOM 0 H ALA A 3 -0.164 -0.873 -6.008 1.00 51.53 H new ATOM 0 HA ALA A 3 1.737 -2.481 -7.283 1.00 63.30 H new ATOM 0 HB1 ALA A 3 0.228 -2.259 -9.231 1.00 61.32 H new ATOM 0 HB2 ALA A 3 -0.674 -2.565 -7.728 1.00 61.32 H new ATOM 0 HB3 ALA A 3 -0.618 -0.924 -8.413 1.00 61.32 H new ATOM 32 N ALA A 4 1.957 0.693 -7.976 1.00 42.21 N ATOM 33 CA ALA A 4 2.774 1.700 -8.643 1.00 34.11 C ATOM 34 C ALA A 4 4.216 1.652 -8.149 1.00 53.34 C ATOM 35 O ALA A 4 5.156 1.664 -8.945 1.00 34.03 O ATOM 36 CB ALA A 4 2.185 3.086 -8.425 1.00 73.22 C ATOM 0 H ALA A 4 1.270 1.071 -7.323 1.00 42.21 H new ATOM 0 HA ALA A 4 2.776 1.482 -9.711 1.00 34.11 H new ATOM 0 HB1 ALA A 4 2.805 3.828 -8.928 1.00 73.22 H new ATOM 0 HB2 ALA A 4 1.175 3.120 -8.833 1.00 73.22 H new ATOM 0 HB3 ALA A 4 2.153 3.304 -7.357 1.00 73.22 H new ATOM 42 N CYS A 5 4.384 1.599 -6.832 1.00 51.33 N ATOM 43 CA CYS A 5 5.711 1.551 -6.232 1.00 4.12 C ATOM 44 C CYS A 5 6.445 0.275 -6.634 1.00 75.32 C ATOM 45 O CYS A 5 7.665 0.270 -6.792 1.00 5.42 O ATOM 46 CB CYS A 5 5.608 1.634 -4.708 1.00 31.14 C ATOM 47 SG CYS A 5 7.049 2.408 -3.905 1.00 72.14 S ATOM 0 H CYS A 5 3.617 1.588 -6.160 1.00 51.33 H new ATOM 0 HA CYS A 5 6.279 2.406 -6.599 1.00 4.12 H new ATOM 0 HB2 CYS A 5 4.713 2.198 -4.445 1.00 31.14 H new ATOM 0 HB3 CYS A 5 5.480 0.628 -4.308 1.00 31.14 H new ATOM 0 HG CYS A 5 7.655 1.530 -3.161 1.00 72.14 H new ATOM 52 N VAL A 6 5.690 -0.807 -6.799 1.00 63.43 N ATOM 53 CA VAL A 6 6.267 -2.090 -7.185 1.00 0.24 C ATOM 54 C VAL A 6 7.018 -1.979 -8.507 1.00 23.54 C ATOM 55 O VAL A 6 8.133 -2.485 -8.643 1.00 34.41 O ATOM 56 CB VAL A 6 5.183 -3.177 -7.312 1.00 24.02 C ATOM 57 CG1 VAL A 6 5.804 -4.504 -7.722 1.00 13.03 C ATOM 58 CG2 VAL A 6 4.416 -3.319 -6.006 1.00 53.32 C ATOM 0 H VAL A 6 4.678 -0.821 -6.672 1.00 63.43 H new ATOM 0 HA VAL A 6 6.965 -2.374 -6.397 1.00 0.24 H new ATOM 0 HB VAL A 6 4.480 -2.876 -8.089 1.00 24.02 H new ATOM 0 HG11 VAL A 6 5.024 -5.260 -7.807 1.00 13.03 H new ATOM 0 HG12 VAL A 6 6.305 -4.390 -8.683 1.00 13.03 H new ATOM 0 HG13 VAL A 6 6.529 -4.814 -6.970 1.00 13.03 H new ATOM 0 HG21 VAL A 6 3.654 -4.091 -6.114 1.00 53.32 H new ATOM 0 HG22 VAL A 6 5.105 -3.597 -5.208 1.00 53.32 H new ATOM 0 HG23 VAL A 6 3.939 -2.371 -5.759 1.00 53.32 H new ATOM 68 N ILE A 7 6.401 -1.315 -9.478 1.00 3.34 N ATOM 69 CA ILE A 7 7.013 -1.136 -10.789 1.00 32.53 C ATOM 70 C ILE A 7 8.295 -0.317 -10.691 1.00 22.35 C ATOM 71 O ILE A 7 9.350 -0.736 -11.167 1.00 15.33 O ATOM 72 CB ILE A 7 6.049 -0.444 -11.770 1.00 74.32 C ATOM 73 CG1 ILE A 7 4.762 -1.260 -11.916 1.00 2.20 C ATOM 74 CG2 ILE A 7 6.717 -0.253 -13.123 1.00 62.13 C ATOM 75 CD1 ILE A 7 3.657 -0.520 -12.636 1.00 75.44 C ATOM 0 H ILE A 7 5.478 -0.892 -9.382 1.00 3.34 H new ATOM 0 HA ILE A 7 7.249 -2.131 -11.165 1.00 32.53 H new ATOM 0 HB ILE A 7 5.792 0.537 -11.372 1.00 74.32 H new ATOM 0 HG12 ILE A 7 4.984 -2.180 -12.456 1.00 2.20 H new ATOM 0 HG13 ILE A 7 4.410 -1.549 -10.926 1.00 2.20 H new ATOM 0 HG21 ILE A 7 6.023 0.237 -13.805 1.00 62.13 H new ATOM 0 HG22 ILE A 7 7.607 0.365 -13.005 1.00 62.13 H new ATOM 0 HG23 ILE A 7 7.000 -1.224 -13.529 1.00 62.13 H new ATOM 0 HD11 ILE A 7 2.776 -1.158 -12.703 1.00 75.44 H new ATOM 0 HD12 ILE A 7 3.407 0.387 -12.085 1.00 75.44 H new ATOM 0 HD13 ILE A 7 3.990 -0.255 -13.639 1.00 75.44 H new ATOM 87 N GLY A 8 8.197 0.853 -10.067 1.00 42.21 N ATOM 88 CA GLY A 8 9.357 1.712 -9.916 1.00 11.33 C ATOM 89 C GLY A 8 10.420 1.100 -9.025 1.00 14.32 C ATOM 90 O GLY A 8 11.582 1.505 -9.064 1.00 12.44 O ATOM 0 H GLY A 8 7.336 1.221 -9.664 1.00 42.21 H new ATOM 0 HA2 GLY A 8 9.784 1.917 -10.898 1.00 11.33 H new ATOM 0 HA3 GLY A 8 9.045 2.669 -9.499 1.00 11.33 H new ATOM 94 N CYS A 9 10.022 0.122 -8.218 1.00 15.41 N ATOM 95 CA CYS A 9 10.947 -0.546 -7.311 1.00 40.11 C ATOM 96 C CYS A 9 11.880 -1.479 -8.077 1.00 63.20 C ATOM 97 O CYS A 9 12.993 -1.763 -7.632 1.00 33.42 O ATOM 98 CB CYS A 9 10.175 -1.335 -6.252 1.00 23.13 C ATOM 99 SG CYS A 9 9.943 -0.442 -4.681 1.00 44.43 S ATOM 0 H CYS A 9 9.064 -0.226 -8.174 1.00 15.41 H new ATOM 0 HA CYS A 9 11.549 0.217 -6.818 1.00 40.11 H new ATOM 0 HB2 CYS A 9 9.197 -1.601 -6.654 1.00 23.13 H new ATOM 0 HB3 CYS A 9 10.703 -2.268 -6.053 1.00 23.13 H new ATOM 104 N ILE A 10 11.419 -1.952 -9.230 1.00 45.11 N ATOM 105 CA ILE A 10 12.213 -2.852 -10.058 1.00 41.51 C ATOM 106 C ILE A 10 13.509 -2.185 -10.507 1.00 62.52 C ATOM 107 O ILE A 10 14.498 -2.858 -10.794 1.00 24.42 O ATOM 108 CB ILE A 10 11.428 -3.312 -11.301 1.00 24.12 C ATOM 109 CG1 ILE A 10 10.136 -4.016 -10.883 1.00 31.23 C ATOM 110 CG2 ILE A 10 12.286 -4.232 -12.158 1.00 13.44 C ATOM 111 CD1 ILE A 10 9.111 -4.107 -11.992 1.00 2.23 C ATOM 0 H ILE A 10 10.500 -1.727 -9.612 1.00 45.11 H new ATOM 0 HA ILE A 10 12.448 -3.722 -9.444 1.00 41.51 H new ATOM 0 HB ILE A 10 11.166 -2.435 -11.893 1.00 24.12 H new ATOM 0 HG12 ILE A 10 10.375 -5.022 -10.537 1.00 31.23 H new ATOM 0 HG13 ILE A 10 9.699 -3.484 -10.038 1.00 31.23 H new ATOM 0 HG21 ILE A 10 11.718 -4.549 -13.033 1.00 13.44 H new ATOM 0 HG22 ILE A 10 13.181 -3.699 -12.480 1.00 13.44 H new ATOM 0 HG23 ILE A 10 12.574 -5.107 -11.576 1.00 13.44 H new ATOM 0 HD11 ILE A 10 8.221 -4.618 -11.624 1.00 2.23 H new ATOM 0 HD12 ILE A 10 8.843 -3.104 -12.323 1.00 2.23 H new ATOM 0 HD13 ILE A 10 9.530 -4.665 -12.829 1.00 2.23 H new ATOM 123 N GLY A 11 13.497 -0.857 -10.564 1.00 72.04 N ATOM 124 CA GLY A 11 14.678 -0.121 -10.978 1.00 35.34 C ATOM 125 C GLY A 11 15.218 0.771 -9.878 1.00 45.45 C ATOM 126 O GLY A 11 16.423 0.794 -9.624 1.00 53.44 O ATOM 0 H GLY A 11 12.691 -0.277 -10.331 1.00 72.04 H new ATOM 0 HA2 GLY A 11 15.452 -0.824 -11.285 1.00 35.34 H new ATOM 0 HA3 GLY A 11 14.437 0.487 -11.850 1.00 35.34 H new ATOM 130 N SER A 12 14.327 1.510 -9.226 1.00 11.14 N ATOM 131 CA SER A 12 14.722 2.413 -8.151 1.00 43.22 C ATOM 132 C SER A 12 15.568 1.684 -7.112 1.00 30.32 C ATOM 133 O SER A 12 16.515 2.245 -6.560 1.00 65.45 O ATOM 134 CB SER A 12 13.486 3.019 -7.485 1.00 14.32 C ATOM 135 OG SER A 12 13.840 3.760 -6.330 1.00 21.12 O ATOM 0 H SER A 12 13.326 1.502 -9.423 1.00 11.14 H new ATOM 0 HA SER A 12 15.321 3.214 -8.585 1.00 43.22 H new ATOM 0 HB2 SER A 12 12.969 3.667 -8.192 1.00 14.32 H new ATOM 0 HB3 SER A 12 12.790 2.226 -7.213 1.00 14.32 H new ATOM 0 HG SER A 12 13.032 4.138 -5.924 1.00 21.12 H new ATOM 141 N CYS A 13 15.218 0.429 -6.849 1.00 65.10 N ATOM 142 CA CYS A 13 15.943 -0.379 -5.876 1.00 62.51 C ATOM 143 C CYS A 13 17.434 -0.415 -6.201 1.00 73.31 C ATOM 144 O CYS A 13 18.276 -0.422 -5.303 1.00 61.44 O ATOM 145 CB CYS A 13 15.382 -1.803 -5.845 1.00 44.44 C ATOM 146 SG CYS A 13 16.020 -2.824 -4.478 1.00 13.40 S ATOM 0 H CYS A 13 14.437 -0.050 -7.296 1.00 65.10 H new ATOM 0 HA CYS A 13 15.814 0.077 -4.894 1.00 62.51 H new ATOM 0 HB2 CYS A 13 14.296 -1.753 -5.770 1.00 44.44 H new ATOM 0 HB3 CYS A 13 15.614 -2.294 -6.790 1.00 44.44 H new ATOM 151 N VAL A 14 17.752 -0.438 -7.492 1.00 0.54 N ATOM 152 CA VAL A 14 19.140 -0.471 -7.936 1.00 62.11 C ATOM 153 C VAL A 14 19.738 0.931 -7.979 1.00 75.23 C ATOM 154 O VAL A 14 20.925 1.119 -7.713 1.00 31.13 O ATOM 155 CB VAL A 14 19.268 -1.115 -9.330 1.00 11.24 C ATOM 156 CG1 VAL A 14 20.731 -1.265 -9.716 1.00 62.24 C ATOM 157 CG2 VAL A 14 18.558 -2.460 -9.362 1.00 24.04 C ATOM 0 H VAL A 14 17.067 -0.434 -8.248 1.00 0.54 H new ATOM 0 HA VAL A 14 19.689 -1.074 -7.213 1.00 62.11 H new ATOM 0 HB VAL A 14 18.790 -0.461 -10.059 1.00 11.24 H new ATOM 0 HG11 VAL A 14 20.802 -1.722 -10.703 1.00 62.24 H new ATOM 0 HG12 VAL A 14 21.205 -0.284 -9.735 1.00 62.24 H new ATOM 0 HG13 VAL A 14 21.237 -1.898 -8.987 1.00 62.24 H new ATOM 0 HG21 VAL A 14 18.658 -2.901 -10.354 1.00 24.04 H new ATOM 0 HG22 VAL A 14 19.004 -3.125 -8.623 1.00 24.04 H new ATOM 0 HG23 VAL A 14 17.502 -2.319 -9.133 1.00 24.04 H new ATOM 167 N ILE A 15 18.907 1.912 -8.316 1.00 71.31 N ATOM 168 CA ILE A 15 19.353 3.297 -8.392 1.00 51.34 C ATOM 169 C ILE A 15 19.788 3.811 -7.024 1.00 54.01 C ATOM 170 O ILE A 15 20.593 4.736 -6.924 1.00 45.23 O ATOM 171 CB ILE A 15 18.247 4.215 -8.945 1.00 55.11 C ATOM 172 CG1 ILE A 15 17.813 3.747 -10.336 1.00 1.40 C ATOM 173 CG2 ILE A 15 18.729 5.657 -8.992 1.00 11.33 C ATOM 174 CD1 ILE A 15 18.909 3.844 -11.375 1.00 14.14 C ATOM 0 H ILE A 15 17.922 1.773 -8.541 1.00 71.31 H new ATOM 0 HA ILE A 15 20.205 3.317 -9.072 1.00 51.34 H new ATOM 0 HB ILE A 15 17.386 4.162 -8.279 1.00 55.11 H new ATOM 0 HG12 ILE A 15 17.473 2.713 -10.273 1.00 1.40 H new ATOM 0 HG13 ILE A 15 16.961 4.343 -10.662 1.00 1.40 H new ATOM 0 HG21 ILE A 15 17.936 6.293 -9.385 1.00 11.33 H new ATOM 0 HG22 ILE A 15 18.993 5.985 -7.987 1.00 11.33 H new ATOM 0 HG23 ILE A 15 19.604 5.727 -9.638 1.00 11.33 H new ATOM 0 HD11 ILE A 15 18.531 3.496 -12.336 1.00 14.14 H new ATOM 0 HD12 ILE A 15 19.233 4.881 -11.466 1.00 14.14 H new ATOM 0 HD13 ILE A 15 19.754 3.225 -11.072 1.00 14.14 H new ATOM 186 N SER A 16 19.250 3.203 -5.972 1.00 13.25 N ATOM 187 CA SER A 16 19.580 3.600 -4.608 1.00 4.21 C ATOM 188 C SER A 16 20.685 2.716 -4.037 1.00 70.14 C ATOM 189 O SER A 16 20.803 2.559 -2.823 1.00 32.43 O ATOM 190 CB SER A 16 18.339 3.524 -3.717 1.00 1.12 C ATOM 191 OG SER A 16 18.568 4.153 -2.468 1.00 5.40 O ATOM 0 H SER A 16 18.584 2.434 -6.038 1.00 13.25 H new ATOM 0 HA SER A 16 19.938 4.629 -4.632 1.00 4.21 H new ATOM 0 HB2 SER A 16 17.497 4.001 -4.219 1.00 1.12 H new ATOM 0 HB3 SER A 16 18.065 2.481 -3.558 1.00 1.12 H new ATOM 0 HG SER A 16 19.432 3.862 -2.109 1.00 5.40 H new ATOM 197 N GLU A 17 21.492 2.141 -4.924 1.00 55.11 N ATOM 198 CA GLU A 17 22.586 1.272 -4.509 1.00 62.30 C ATOM 199 C GLU A 17 22.096 0.210 -3.529 1.00 10.04 C ATOM 200 O GLU A 17 22.833 -0.219 -2.641 1.00 55.53 O ATOM 201 CB GLU A 17 23.706 2.095 -3.869 1.00 31.33 C ATOM 202 CG GLU A 17 25.038 1.367 -3.808 1.00 21.51 C ATOM 203 CD GLU A 17 26.197 2.295 -3.499 1.00 72.33 C ATOM 204 OE1 GLU A 17 26.377 2.646 -2.315 1.00 23.22 O ATOM 205 OE2 GLU A 17 26.923 2.670 -4.443 1.00 64.45 O ATOM 0 H GLU A 17 21.408 2.262 -5.933 1.00 55.11 H new ATOM 0 HA GLU A 17 22.974 0.771 -5.396 1.00 62.30 H new ATOM 0 HB2 GLU A 17 23.833 3.020 -4.432 1.00 31.33 H new ATOM 0 HB3 GLU A 17 23.408 2.375 -2.859 1.00 31.33 H new ATOM 0 HG2 GLU A 17 24.988 0.589 -3.047 1.00 21.51 H new ATOM 0 HG3 GLU A 17 25.220 0.870 -4.761 1.00 21.51 H new ATOM 212 N GLY A 18 20.845 -0.210 -3.696 1.00 4.51 N ATOM 213 CA GLY A 18 20.277 -1.217 -2.819 1.00 1.51 C ATOM 214 C GLY A 18 20.441 -2.621 -3.365 1.00 44.25 C ATOM 215 O GLY A 18 19.981 -2.923 -4.467 1.00 2.20 O ATOM 0 H GLY A 18 20.215 0.129 -4.423 1.00 4.51 H new ATOM 0 HA2 GLY A 18 20.754 -1.153 -1.841 1.00 1.51 H new ATOM 0 HA3 GLY A 18 19.217 -1.010 -2.671 1.00 1.51 H new ATOM 219 N ILE A 19 21.100 -3.480 -2.596 1.00 21.34 N ATOM 220 CA ILE A 19 21.324 -4.860 -3.010 1.00 1.32 C ATOM 221 C ILE A 19 20.022 -5.653 -3.009 1.00 15.45 C ATOM 222 O ILE A 19 19.778 -6.469 -3.896 1.00 44.34 O ATOM 223 CB ILE A 19 22.342 -5.564 -2.093 1.00 72.54 C ATOM 224 CG1 ILE A 19 23.669 -4.803 -2.088 1.00 60.23 C ATOM 225 CG2 ILE A 19 22.552 -7.003 -2.543 1.00 14.25 C ATOM 226 CD1 ILE A 19 24.304 -4.687 -3.456 1.00 64.32 C ATOM 0 H ILE A 19 21.489 -3.245 -1.683 1.00 21.34 H new ATOM 0 HA ILE A 19 21.723 -4.825 -4.024 1.00 1.32 H new ATOM 0 HB ILE A 19 21.948 -5.575 -1.077 1.00 72.54 H new ATOM 0 HG12 ILE A 19 23.504 -3.803 -1.687 1.00 60.23 H new ATOM 0 HG13 ILE A 19 24.364 -5.305 -1.415 1.00 60.23 H new ATOM 0 HG21 ILE A 19 23.274 -7.488 -1.886 1.00 14.25 H new ATOM 0 HG22 ILE A 19 21.604 -7.540 -2.500 1.00 14.25 H new ATOM 0 HG23 ILE A 19 22.929 -7.013 -3.566 1.00 14.25 H new ATOM 0 HD11 ILE A 19 25.241 -4.136 -3.377 1.00 64.32 H new ATOM 0 HD12 ILE A 19 24.501 -5.683 -3.851 1.00 64.32 H new ATOM 0 HD13 ILE A 19 23.628 -4.158 -4.127 1.00 64.32 H new ATOM 238 N GLY A 20 19.185 -5.405 -2.005 1.00 0.20 N ATOM 239 CA GLY A 20 17.916 -6.102 -1.908 1.00 21.23 C ATOM 240 C GLY A 20 16.749 -5.249 -2.363 1.00 41.22 C ATOM 241 O GLY A 20 16.213 -4.455 -1.590 1.00 51.12 O ATOM 0 H GLY A 20 19.364 -4.734 -1.258 1.00 0.20 H new ATOM 0 HA2 GLY A 20 17.956 -7.009 -2.512 1.00 21.23 H new ATOM 0 HA3 GLY A 20 17.754 -6.413 -0.876 1.00 21.23 H new ATOM 245 N SER A 21 16.355 -5.411 -3.622 1.00 44.23 N ATOM 246 CA SER A 21 15.248 -4.645 -4.182 1.00 11.44 C ATOM 247 C SER A 21 14.009 -4.757 -3.298 1.00 40.22 C ATOM 248 O SER A 21 13.188 -3.840 -3.240 1.00 5.01 O ATOM 249 CB SER A 21 14.926 -5.132 -5.596 1.00 13.34 C ATOM 250 OG SER A 21 13.846 -4.402 -6.153 1.00 4.11 O ATOM 0 H SER A 21 16.786 -6.066 -4.274 1.00 44.23 H new ATOM 0 HA SER A 21 15.548 -3.598 -4.227 1.00 11.44 H new ATOM 0 HB2 SER A 21 15.806 -5.026 -6.230 1.00 13.34 H new ATOM 0 HB3 SER A 21 14.677 -6.193 -5.571 1.00 13.34 H new ATOM 0 HG SER A 21 13.661 -4.731 -7.057 1.00 4.11 H new ATOM 255 N LEU A 22 13.880 -5.887 -2.612 1.00 41.10 N ATOM 256 CA LEU A 22 12.742 -6.121 -1.731 1.00 35.15 C ATOM 257 C LEU A 22 12.600 -4.994 -0.713 1.00 11.22 C ATOM 258 O LEU A 22 11.502 -4.712 -0.231 1.00 64.14 O ATOM 259 CB LEU A 22 12.898 -7.460 -1.007 1.00 43.13 C ATOM 260 CG LEU A 22 12.495 -8.703 -1.801 1.00 43.03 C ATOM 261 CD1 LEU A 22 13.590 -9.086 -2.785 1.00 21.22 C ATOM 262 CD2 LEU A 22 12.191 -9.861 -0.862 1.00 11.54 C ATOM 0 H LEU A 22 14.550 -6.656 -2.649 1.00 41.10 H new ATOM 0 HA LEU A 22 11.841 -6.149 -2.343 1.00 35.15 H new ATOM 0 HB2 LEU A 22 13.940 -7.568 -0.705 1.00 43.13 H new ATOM 0 HB3 LEU A 22 12.304 -7.428 -0.094 1.00 43.13 H new ATOM 0 HG LEU A 22 11.591 -8.473 -2.365 1.00 43.03 H new ATOM 0 HD11 LEU A 22 13.286 -9.973 -3.341 1.00 21.22 H new ATOM 0 HD12 LEU A 22 13.760 -8.263 -3.479 1.00 21.22 H new ATOM 0 HD13 LEU A 22 14.511 -9.297 -2.241 1.00 21.22 H new ATOM 0 HD21 LEU A 22 11.906 -10.737 -1.445 1.00 11.54 H new ATOM 0 HD22 LEU A 22 13.077 -10.092 -0.270 1.00 11.54 H new ATOM 0 HD23 LEU A 22 11.372 -9.585 -0.197 1.00 11.54 H new ATOM 274 N VAL A 23 13.718 -4.350 -0.391 1.00 35.32 N ATOM 275 CA VAL A 23 13.718 -3.251 0.567 1.00 31.11 C ATOM 276 C VAL A 23 13.462 -1.918 -0.126 1.00 55.24 C ATOM 277 O VAL A 23 12.822 -1.028 0.433 1.00 3.11 O ATOM 278 CB VAL A 23 15.053 -3.172 1.330 1.00 5.11 C ATOM 279 CG1 VAL A 23 15.044 -2.003 2.304 1.00 71.51 C ATOM 280 CG2 VAL A 23 15.330 -4.480 2.056 1.00 0.33 C ATOM 0 H VAL A 23 14.635 -4.571 -0.780 1.00 35.32 H new ATOM 0 HA VAL A 23 12.914 -3.449 1.276 1.00 31.11 H new ATOM 0 HB VAL A 23 15.854 -3.007 0.609 1.00 5.11 H new ATOM 0 HG11 VAL A 23 15.996 -1.964 2.834 1.00 71.51 H new ATOM 0 HG12 VAL A 23 14.896 -1.073 1.755 1.00 71.51 H new ATOM 0 HG13 VAL A 23 14.234 -2.134 3.022 1.00 71.51 H new ATOM 0 HG21 VAL A 23 16.277 -4.406 2.590 1.00 0.33 H new ATOM 0 HG22 VAL A 23 14.528 -4.679 2.766 1.00 0.33 H new ATOM 0 HG23 VAL A 23 15.384 -5.293 1.332 1.00 0.33 H new ATOM 290 N GLY A 24 13.965 -1.787 -1.350 1.00 51.21 N ATOM 291 CA GLY A 24 13.780 -0.559 -2.101 1.00 14.21 C ATOM 292 C GLY A 24 12.325 -0.299 -2.437 1.00 15.42 C ATOM 293 O GLY A 24 11.917 0.849 -2.623 1.00 64.31 O ATOM 0 H GLY A 24 14.497 -2.510 -1.835 1.00 51.21 H new ATOM 0 HA2 GLY A 24 14.172 0.279 -1.524 1.00 14.21 H new ATOM 0 HA3 GLY A 24 14.359 -0.610 -3.023 1.00 14.21 H new ATOM 297 N THR A 25 11.537 -1.367 -2.516 1.00 52.45 N ATOM 298 CA THR A 25 10.120 -1.249 -2.835 1.00 74.01 C ATOM 299 C THR A 25 9.406 -0.342 -1.840 1.00 14.14 C ATOM 300 O THR A 25 8.352 0.218 -2.141 1.00 1.22 O ATOM 301 CB THR A 25 9.430 -2.626 -2.844 1.00 34.21 C ATOM 302 OG1 THR A 25 9.263 -3.099 -1.503 1.00 23.43 O ATOM 303 CG2 THR A 25 10.241 -3.633 -3.645 1.00 50.14 C ATOM 0 H THR A 25 11.857 -2.324 -2.363 1.00 52.45 H new ATOM 0 HA THR A 25 10.056 -0.812 -3.831 1.00 74.01 H new ATOM 0 HB THR A 25 8.453 -2.515 -3.314 1.00 34.21 H new ATOM 0 HG1 THR A 25 10.060 -3.600 -1.231 1.00 23.43 H new ATOM 0 HG21 THR A 25 9.734 -4.598 -3.637 1.00 50.14 H new ATOM 0 HG22 THR A 25 10.341 -3.284 -4.673 1.00 50.14 H new ATOM 0 HG23 THR A 25 11.230 -3.740 -3.200 1.00 50.14 H new ATOM 310 N ALA A 26 9.986 -0.201 -0.653 1.00 4.05 N ATOM 311 CA ALA A 26 9.406 0.641 0.387 1.00 64.25 C ATOM 312 C ALA A 26 9.648 2.118 0.095 1.00 71.13 C ATOM 313 O ALA A 26 8.898 2.982 0.551 1.00 64.23 O ATOM 314 CB ALA A 26 9.978 0.269 1.747 1.00 52.32 C ATOM 0 H ALA A 26 10.858 -0.659 -0.387 1.00 4.05 H new ATOM 0 HA ALA A 26 8.329 0.472 0.399 1.00 64.25 H new ATOM 0 HB1 ALA A 26 9.536 0.905 2.514 1.00 52.32 H new ATOM 0 HB2 ALA A 26 9.749 -0.774 1.965 1.00 52.32 H new ATOM 0 HB3 ALA A 26 11.059 0.409 1.738 1.00 52.32 H new ATOM 320 N PHE A 27 10.699 2.402 -0.667 1.00 60.43 N ATOM 321 CA PHE A 27 11.040 3.775 -1.019 1.00 3.25 C ATOM 322 C PHE A 27 9.945 4.406 -1.874 1.00 23.12 C ATOM 323 O PHE A 27 9.756 5.623 -1.863 1.00 35.31 O ATOM 324 CB PHE A 27 12.375 3.816 -1.766 1.00 55.43 C ATOM 325 CG PHE A 27 13.131 5.100 -1.573 1.00 73.30 C ATOM 326 CD1 PHE A 27 13.830 5.338 -0.401 1.00 34.44 C ATOM 327 CD2 PHE A 27 13.142 6.068 -2.564 1.00 0.43 C ATOM 328 CE1 PHE A 27 14.527 6.517 -0.220 1.00 12.34 C ATOM 329 CE2 PHE A 27 13.838 7.250 -2.389 1.00 33.35 C ATOM 330 CZ PHE A 27 14.530 7.475 -1.215 1.00 31.03 C ATOM 0 H PHE A 27 11.329 1.699 -1.053 1.00 60.43 H new ATOM 0 HA PHE A 27 11.131 4.348 -0.096 1.00 3.25 H new ATOM 0 HB2 PHE A 27 12.995 2.985 -1.431 1.00 55.43 H new ATOM 0 HB3 PHE A 27 12.191 3.668 -2.830 1.00 55.43 H new ATOM 0 HD1 PHE A 27 13.830 4.593 0.381 1.00 34.44 H new ATOM 0 HD2 PHE A 27 12.601 5.898 -3.483 1.00 0.43 H new ATOM 0 HE1 PHE A 27 15.069 6.689 0.698 1.00 12.34 H new ATOM 0 HE2 PHE A 27 13.840 7.996 -3.169 1.00 33.35 H new ATOM 0 HZ PHE A 27 15.072 8.398 -1.075 1.00 31.03 H new ATOM 353 N LEU A 29 7.030 4.392 -1.356 1.00 11.13 N ATOM 354 CA LEU A 29 6.004 4.917 -0.461 1.00 74.33 C ATOM 355 C LEU A 29 6.554 6.057 0.389 1.00 13.21 C ATOM 356 O LEU A 29 6.797 5.893 1.584 1.00 62.13 O ATOM 357 CB LEU A 29 5.469 3.804 0.442 1.00 60.21 C ATOM 358 CG LEU A 29 4.830 2.611 -0.270 1.00 31.23 C ATOM 359 CD1 LEU A 29 4.752 1.412 0.663 1.00 65.01 C ATOM 360 CD2 LEU A 29 3.446 2.977 -0.787 1.00 23.23 C ATOM 0 HA LEU A 29 5.188 5.305 -1.071 1.00 74.33 H new ATOM 0 HB2 LEU A 29 6.290 3.437 1.058 1.00 60.21 H new ATOM 0 HB3 LEU A 29 4.731 4.235 1.119 1.00 60.21 H new ATOM 0 HG LEU A 29 5.455 2.343 -1.122 1.00 31.23 H new ATOM 0 HD11 LEU A 29 4.295 0.573 0.139 1.00 65.01 H new ATOM 0 HD12 LEU A 29 5.756 1.135 0.985 1.00 65.01 H new ATOM 0 HD13 LEU A 29 4.149 1.668 1.535 1.00 65.01 H new ATOM 0 HD21 LEU A 29 3.006 2.116 -1.291 1.00 23.23 H new ATOM 0 HD22 LEU A 29 2.811 3.271 0.049 1.00 23.23 H new ATOM 0 HD23 LEU A 29 3.528 3.806 -1.490 1.00 23.23 H new ATOM 372 N GLY A 30 6.745 7.215 -0.236 1.00 4.35 N ATOM 373 CA GLY A 30 7.263 8.367 0.480 1.00 42.03 C ATOM 374 C GLY A 30 7.931 9.369 -0.441 1.00 21.00 C ATOM 375 O GLY A 30 7.402 10.456 -0.675 1.00 23.42 O ATOM 0 H GLY A 30 6.551 7.376 -1.224 1.00 4.35 H new ATOM 0 HA2 GLY A 30 6.448 8.856 1.014 1.00 42.03 H new ATOM 0 HA3 GLY A 30 7.980 8.033 1.230 1.00 42.03 H new