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= 0.235 K(o=0.24,f=-4.3!) USER MOD Single : A 5 CYS SG : rot -102:sc= -1.33! 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 USER MOD Single : A 25 THR OG1 : rot -67:sc= 0.0217 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.488 -1.133 -0.293 1.00 43.45 N ATOM 2 CA GLY A 1 2.542 -2.164 -1.313 1.00 44.32 C ATOM 3 C GLY A 1 1.506 -1.959 -2.401 1.00 5.44 C ATOM 4 O GLY A 1 0.823 -2.900 -2.801 1.00 13.40 O ATOM 0 H1 GLY A 1 3.215 -1.318 0.427 1.00 43.45 H new ATOM 0 H2 GLY A 1 2.661 -0.204 -0.728 1.00 43.45 H new ATOM 0 H3 GLY A 1 1.549 -1.136 0.154 1.00 43.45 H new ATOM 0 HA2 GLY A 1 3.536 -2.177 -1.760 1.00 44.32 H new ATOM 0 HA3 GLY A 1 2.389 -3.138 -0.849 1.00 44.32 H new ATOM 8 N ASN A 2 1.389 -0.724 -2.879 1.00 22.03 N ATOM 9 CA ASN A 2 0.427 -0.398 -3.925 1.00 41.21 C ATOM 10 C ASN A 2 0.968 -0.780 -5.300 1.00 10.54 C ATOM 11 O ASN A 2 2.178 -0.778 -5.524 1.00 71.10 O ATOM 12 CB ASN A 2 0.093 1.095 -3.893 1.00 23.04 C ATOM 13 CG ASN A 2 -1.193 1.416 -4.630 1.00 5.13 C ATOM 14 OD1 ASN A 2 -1.202 1.553 -5.853 1.00 72.52 O ATOM 15 ND2 ASN A 2 -2.286 1.539 -3.886 1.00 62.20 N ATOM 0 H ASN A 2 1.948 0.067 -2.559 1.00 22.03 H new ATOM 0 HA ASN A 2 -0.482 -0.971 -3.739 1.00 41.21 H new ATOM 0 HB2 ASN A 2 0.006 1.423 -2.857 1.00 23.04 H new ATOM 0 HB3 ASN A 2 0.914 1.658 -4.338 1.00 23.04 H new ATOM 0 HD21 ASN A 2 -3.181 1.756 -4.326 1.00 62.20 H new ATOM 0 HD22 ASN A 2 -2.231 1.417 -2.875 1.00 62.20 H new ATOM 22 N ALA A 3 0.062 -1.105 -6.216 1.00 65.42 N ATOM 23 CA ALA A 3 0.448 -1.487 -7.569 1.00 40.42 C ATOM 24 C ALA A 3 1.336 -0.424 -8.207 1.00 40.41 C ATOM 25 O ALA A 3 2.154 -0.724 -9.076 1.00 74.33 O ATOM 26 CB ALA A 3 -0.789 -1.726 -8.423 1.00 4.32 C ATOM 0 H ALA A 3 -0.944 -1.111 -6.046 1.00 65.42 H new ATOM 0 HA ALA A 3 1.020 -2.413 -7.510 1.00 40.42 H new ATOM 0 HB1 ALA A 3 -0.486 -2.010 -9.431 1.00 4.32 H new ATOM 0 HB2 ALA A 3 -1.385 -2.526 -7.984 1.00 4.32 H new ATOM 0 HB3 ALA A 3 -1.383 -0.813 -8.467 1.00 4.32 H new ATOM 32 N ALA A 4 1.169 0.820 -7.770 1.00 41.30 N ATOM 33 CA ALA A 4 1.957 1.928 -8.298 1.00 34.53 C ATOM 34 C ALA A 4 3.423 1.796 -7.901 1.00 42.10 C ATOM 35 O ALA A 4 4.320 2.055 -8.704 1.00 71.35 O ATOM 36 CB ALA A 4 1.393 3.255 -7.812 1.00 23.35 C ATOM 0 H ALA A 4 0.495 1.086 -7.052 1.00 41.30 H new ATOM 0 HA ALA A 4 1.898 1.898 -9.386 1.00 34.53 H new ATOM 0 HB1 ALA A 4 1.991 4.073 -8.214 1.00 23.35 H new ATOM 0 HB2 ALA A 4 0.362 3.358 -8.151 1.00 23.35 H new ATOM 0 HB3 ALA A 4 1.422 3.285 -6.723 1.00 23.35 H new ATOM 42 N CYS A 5 3.661 1.393 -6.657 1.00 41.43 N ATOM 43 CA CYS A 5 5.019 1.229 -6.153 1.00 30.31 C ATOM 44 C CYS A 5 5.768 0.162 -6.947 1.00 4.35 C ATOM 45 O CYS A 5 6.946 0.325 -7.268 1.00 74.01 O ATOM 46 CB CYS A 5 4.992 0.852 -4.670 1.00 64.02 C ATOM 47 SG CYS A 5 6.347 1.580 -3.694 1.00 12.43 S ATOM 0 H CYS A 5 2.931 1.174 -5.980 1.00 41.43 H new ATOM 0 HA CYS A 5 5.542 2.178 -6.271 1.00 30.31 H new ATOM 0 HB2 CYS A 5 4.040 1.168 -4.243 1.00 64.02 H new ATOM 0 HB3 CYS A 5 5.037 -0.233 -4.581 1.00 64.02 H new ATOM 0 HG CYS A 5 7.264 0.682 -3.488 1.00 12.43 H new ATOM 52 N VAL A 6 5.077 -0.929 -7.260 1.00 25.34 N ATOM 53 CA VAL A 6 5.676 -2.022 -8.017 1.00 22.13 C ATOM 54 C VAL A 6 6.269 -1.521 -9.329 1.00 21.31 C ATOM 55 O VAL A 6 7.403 -1.853 -9.676 1.00 30.21 O ATOM 56 CB VAL A 6 4.645 -3.126 -8.320 1.00 4.42 C ATOM 57 CG1 VAL A 6 5.304 -4.286 -9.051 1.00 0.50 C ATOM 58 CG2 VAL A 6 3.982 -3.602 -7.036 1.00 40.52 C ATOM 0 H VAL A 6 4.102 -1.080 -7.001 1.00 25.34 H new ATOM 0 HA VAL A 6 6.471 -2.438 -7.398 1.00 22.13 H new ATOM 0 HB VAL A 6 3.873 -2.711 -8.968 1.00 4.42 H new ATOM 0 HG11 VAL A 6 4.560 -5.056 -9.257 1.00 0.50 H new ATOM 0 HG12 VAL A 6 5.728 -3.931 -9.990 1.00 0.50 H new ATOM 0 HG13 VAL A 6 6.097 -4.704 -8.431 1.00 0.50 H new ATOM 0 HG21 VAL A 6 3.257 -4.382 -7.268 1.00 40.52 H new ATOM 0 HG22 VAL A 6 4.740 -4.001 -6.361 1.00 40.52 H new ATOM 0 HG23 VAL A 6 3.474 -2.765 -6.557 1.00 40.52 H new ATOM 68 N ILE A 7 5.495 -0.721 -10.054 1.00 2.20 N ATOM 69 CA ILE A 7 5.945 -0.173 -11.328 1.00 13.23 C ATOM 70 C ILE A 7 7.160 0.730 -11.140 1.00 35.42 C ATOM 71 O ILE A 7 7.943 0.934 -12.066 1.00 24.24 O ATOM 72 CB ILE A 7 4.827 0.628 -12.022 1.00 21.30 C ATOM 73 CG1 ILE A 7 3.601 -0.259 -12.249 1.00 51.45 C ATOM 74 CG2 ILE A 7 5.326 1.200 -13.341 1.00 20.45 C ATOM 75 CD1 ILE A 7 2.336 0.521 -12.532 1.00 13.02 C ATOM 0 H ILE A 7 4.554 -0.438 -9.781 1.00 2.20 H new ATOM 0 HA ILE A 7 6.219 -1.020 -11.957 1.00 13.23 H new ATOM 0 HB ILE A 7 4.538 1.457 -11.376 1.00 21.30 H new ATOM 0 HG12 ILE A 7 3.798 -0.931 -13.084 1.00 51.45 H new ATOM 0 HG13 ILE A 7 3.445 -0.882 -11.368 1.00 51.45 H new ATOM 0 HG21 ILE A 7 4.525 1.763 -13.820 1.00 20.45 H new ATOM 0 HG22 ILE A 7 6.173 1.861 -13.154 1.00 20.45 H new ATOM 0 HG23 ILE A 7 5.638 0.386 -13.995 1.00 20.45 H new ATOM 0 HD11 ILE A 7 1.508 -0.171 -12.683 1.00 13.02 H new ATOM 0 HD12 ILE A 7 2.114 1.174 -11.688 1.00 13.02 H new ATOM 0 HD13 ILE A 7 2.473 1.123 -13.430 1.00 13.02 H new ATOM 87 N GLY A 8 7.310 1.267 -9.933 1.00 21.33 N ATOM 88 CA GLY A 8 8.433 2.140 -9.644 1.00 72.21 C ATOM 89 C GLY A 8 9.628 1.385 -9.096 1.00 41.54 C ATOM 90 O GLY A 8 10.753 1.885 -9.125 1.00 23.11 O ATOM 0 H GLY A 8 6.674 1.113 -9.150 1.00 21.33 H new ATOM 0 HA2 GLY A 8 8.725 2.665 -10.554 1.00 72.21 H new ATOM 0 HA3 GLY A 8 8.124 2.898 -8.924 1.00 72.21 H new ATOM 94 N CYS A 9 9.385 0.179 -8.594 1.00 41.42 N ATOM 95 CA CYS A 9 10.449 -0.645 -8.035 1.00 64.20 C ATOM 96 C CYS A 9 10.911 -1.695 -9.042 1.00 54.33 C ATOM 97 O CYS A 9 11.493 -2.713 -8.670 1.00 22.54 O ATOM 98 CB CYS A 9 9.973 -1.329 -6.752 1.00 13.31 C ATOM 99 SG CYS A 9 10.348 -0.399 -5.231 1.00 23.42 S ATOM 0 H CYS A 9 8.460 -0.249 -8.563 1.00 41.42 H new ATOM 0 HA CYS A 9 11.292 0.005 -7.801 1.00 64.20 H new ATOM 0 HB2 CYS A 9 8.896 -1.485 -6.814 1.00 13.31 H new ATOM 0 HB3 CYS A 9 10.434 -2.314 -6.686 1.00 13.31 H new ATOM 104 N ILE A 10 10.646 -1.438 -10.319 1.00 11.12 N ATOM 105 CA ILE A 10 11.035 -2.359 -11.379 1.00 72.13 C ATOM 106 C ILE A 10 12.552 -2.455 -11.495 1.00 23.42 C ATOM 107 O ILE A 10 13.087 -3.460 -11.961 1.00 24.30 O ATOM 108 CB ILE A 10 10.454 -1.929 -12.739 1.00 60.34 C ATOM 109 CG1 ILE A 10 8.927 -1.860 -12.668 1.00 22.04 C ATOM 110 CG2 ILE A 10 10.895 -2.892 -13.832 1.00 2.12 C ATOM 111 CD1 ILE A 10 8.290 -1.277 -13.909 1.00 73.24 C ATOM 0 H ILE A 10 10.164 -0.600 -10.644 1.00 11.12 H new ATOM 0 HA ILE A 10 10.631 -3.336 -11.112 1.00 72.13 H new ATOM 0 HB ILE A 10 10.833 -0.936 -12.981 1.00 60.34 H new ATOM 0 HG12 ILE A 10 8.533 -2.863 -12.505 1.00 22.04 H new ATOM 0 HG13 ILE A 10 8.638 -1.260 -11.805 1.00 22.04 H new ATOM 0 HG21 ILE A 10 10.476 -2.575 -14.787 1.00 2.12 H new ATOM 0 HG22 ILE A 10 11.983 -2.896 -13.896 1.00 2.12 H new ATOM 0 HG23 ILE A 10 10.542 -3.896 -13.597 1.00 2.12 H new ATOM 0 HD11 ILE A 10 7.207 -1.259 -13.788 1.00 73.24 H new ATOM 0 HD12 ILE A 10 8.655 -0.261 -14.062 1.00 73.24 H new ATOM 0 HD13 ILE A 10 8.548 -1.890 -14.773 1.00 73.24 H new ATOM 123 N GLY A 11 13.241 -1.402 -11.065 1.00 22.52 N ATOM 124 CA GLY A 11 14.691 -1.389 -11.127 1.00 21.03 C ATOM 125 C GLY A 11 15.299 -0.312 -10.250 1.00 51.24 C ATOM 126 O GLY A 11 16.356 0.233 -10.568 1.00 52.31 O ATOM 0 H GLY A 11 12.821 -0.558 -10.675 1.00 22.52 H new ATOM 0 HA2 GLY A 11 15.074 -2.362 -10.820 1.00 21.03 H new ATOM 0 HA3 GLY A 11 15.006 -1.234 -12.159 1.00 21.03 H new ATOM 130 N SER A 12 14.629 -0.003 -9.145 1.00 10.23 N ATOM 131 CA SER A 12 15.107 1.021 -8.222 1.00 72.43 C ATOM 132 C SER A 12 16.194 0.463 -7.309 1.00 1.54 C ATOM 133 O SER A 12 17.030 1.207 -6.793 1.00 73.13 O ATOM 134 CB SER A 12 13.948 1.562 -7.383 1.00 52.23 C ATOM 135 OG SER A 12 14.423 2.344 -6.301 1.00 62.12 O ATOM 0 H SER A 12 13.754 -0.447 -8.866 1.00 10.23 H new ATOM 0 HA SER A 12 15.532 1.835 -8.809 1.00 72.43 H new ATOM 0 HB2 SER A 12 13.291 2.165 -8.010 1.00 52.23 H new ATOM 0 HB3 SER A 12 13.352 0.732 -7.002 1.00 52.23 H new ATOM 0 HG SER A 12 13.663 2.679 -5.781 1.00 62.12 H new ATOM 141 N CYS A 13 16.177 -0.851 -7.112 1.00 11.41 N ATOM 142 CA CYS A 13 17.160 -1.510 -6.261 1.00 14.14 C ATOM 143 C CYS A 13 18.578 -1.119 -6.664 1.00 64.45 C ATOM 144 O CYS A 13 19.484 -1.078 -5.831 1.00 54.41 O ATOM 145 CB CYS A 13 16.995 -3.029 -6.338 1.00 63.03 C ATOM 146 SG CYS A 13 15.852 -3.718 -5.098 1.00 41.34 S ATOM 0 H CYS A 13 15.493 -1.481 -7.531 1.00 11.41 H new ATOM 0 HA CYS A 13 16.991 -1.185 -5.234 1.00 14.14 H new ATOM 0 HB2 CYS A 13 16.638 -3.295 -7.333 1.00 63.03 H new ATOM 0 HB3 CYS A 13 17.972 -3.496 -6.215 1.00 63.03 H new ATOM 151 N VAL A 14 18.765 -0.834 -7.949 1.00 54.33 N ATOM 152 CA VAL A 14 20.072 -0.445 -8.464 1.00 60.14 C ATOM 153 C VAL A 14 20.632 0.749 -7.699 1.00 33.41 C ATOM 154 O VAL A 14 21.842 0.859 -7.499 1.00 72.43 O ATOM 155 CB VAL A 14 20.003 -0.094 -9.962 1.00 43.25 C ATOM 156 CG1 VAL A 14 19.095 1.105 -10.189 1.00 33.11 C ATOM 157 CG2 VAL A 14 21.397 0.172 -10.511 1.00 71.15 C ATOM 0 H VAL A 14 18.027 -0.865 -8.653 1.00 54.33 H new ATOM 0 HA VAL A 14 20.733 -1.301 -8.329 1.00 60.14 H new ATOM 0 HB VAL A 14 19.582 -0.945 -10.497 1.00 43.25 H new ATOM 0 HG11 VAL A 14 19.059 1.338 -11.253 1.00 33.11 H new ATOM 0 HG12 VAL A 14 18.091 0.873 -9.834 1.00 33.11 H new ATOM 0 HG13 VAL A 14 19.484 1.964 -9.643 1.00 33.11 H new ATOM 0 HG21 VAL A 14 21.330 0.418 -11.571 1.00 71.15 H new ATOM 0 HG22 VAL A 14 21.847 1.006 -9.972 1.00 71.15 H new ATOM 0 HG23 VAL A 14 22.014 -0.718 -10.384 1.00 71.15 H new ATOM 167 N ILE A 15 19.744 1.640 -7.272 1.00 75.11 N ATOM 168 CA ILE A 15 20.149 2.825 -6.527 1.00 11.03 C ATOM 169 C ILE A 15 20.668 2.453 -5.142 1.00 64.32 C ATOM 170 O ILE A 15 21.424 3.206 -4.528 1.00 53.00 O ATOM 171 CB ILE A 15 18.984 3.821 -6.375 1.00 33.51 C ATOM 172 CG1 ILE A 15 18.459 4.238 -7.750 1.00 13.50 C ATOM 173 CG2 ILE A 15 19.428 5.039 -5.579 1.00 31.52 C ATOM 174 CD1 ILE A 15 17.101 4.903 -7.702 1.00 11.31 C ATOM 0 H ILE A 15 18.739 1.564 -7.429 1.00 75.11 H new ATOM 0 HA ILE A 15 20.948 3.298 -7.098 1.00 11.03 H new ATOM 0 HB ILE A 15 18.176 3.332 -5.831 1.00 33.51 H new ATOM 0 HG12 ILE A 15 19.173 4.921 -8.211 1.00 13.50 H new ATOM 0 HG13 ILE A 15 18.401 3.358 -8.390 1.00 13.50 H new ATOM 0 HG21 ILE A 15 18.593 5.733 -5.480 1.00 31.52 H new ATOM 0 HG22 ILE A 15 19.758 4.726 -4.589 1.00 31.52 H new ATOM 0 HG23 ILE A 15 20.251 5.532 -6.097 1.00 31.52 H new ATOM 0 HD11 ILE A 15 16.792 5.172 -8.712 1.00 11.31 H new ATOM 0 HD12 ILE A 15 16.374 4.215 -7.271 1.00 11.31 H new ATOM 0 HD13 ILE A 15 17.158 5.802 -7.089 1.00 11.31 H new ATOM 186 N SER A 16 20.260 1.285 -4.657 1.00 73.53 N ATOM 187 CA SER A 16 20.682 0.812 -3.344 1.00 1.20 C ATOM 188 C SER A 16 21.890 -0.113 -3.462 1.00 35.01 C ATOM 189 O SER A 16 22.019 -1.080 -2.712 1.00 74.23 O ATOM 190 CB SER A 16 19.532 0.082 -2.647 1.00 3.41 C ATOM 191 OG SER A 16 19.583 0.274 -1.244 1.00 32.22 O ATOM 0 H SER A 16 19.637 0.648 -5.154 1.00 73.53 H new ATOM 0 HA SER A 16 20.967 1.679 -2.747 1.00 1.20 H new ATOM 0 HB2 SER A 16 18.579 0.445 -3.033 1.00 3.41 H new ATOM 0 HB3 SER A 16 19.582 -0.983 -2.874 1.00 3.41 H new ATOM 0 HG SER A 16 18.837 -0.201 -0.822 1.00 32.22 H new ATOM 197 N GLU A 17 22.771 0.192 -4.409 1.00 51.32 N ATOM 198 CA GLU A 17 23.967 -0.612 -4.626 1.00 65.23 C ATOM 199 C GLU A 17 23.613 -2.091 -4.755 1.00 0.15 C ATOM 200 O GLU A 17 24.400 -2.963 -4.390 1.00 64.10 O ATOM 201 CB GLU A 17 24.959 -0.412 -3.478 1.00 51.11 C ATOM 202 CG GLU A 17 25.502 1.004 -3.383 1.00 31.01 C ATOM 203 CD GLU A 17 26.222 1.266 -2.074 1.00 70.14 C ATOM 204 OE1 GLU A 17 25.543 1.590 -1.078 1.00 4.04 O ATOM 205 OE2 GLU A 17 27.465 1.146 -2.048 1.00 11.33 O ATOM 0 H GLU A 17 22.679 0.990 -5.038 1.00 51.32 H new ATOM 0 HA GLU A 17 24.429 -0.284 -5.557 1.00 65.23 H new ATOM 0 HB2 GLU A 17 24.471 -0.669 -2.538 1.00 51.11 H new ATOM 0 HB3 GLU A 17 25.792 -1.104 -3.604 1.00 51.11 H new ATOM 0 HG2 GLU A 17 26.187 1.183 -4.212 1.00 31.01 H new ATOM 0 HG3 GLU A 17 24.680 1.712 -3.490 1.00 31.01 H new ATOM 212 N GLY A 18 22.421 -2.365 -5.275 1.00 54.24 N ATOM 213 CA GLY A 18 21.982 -3.738 -5.442 1.00 54.11 C ATOM 214 C GLY A 18 22.111 -4.547 -4.167 1.00 15.24 C ATOM 215 O GLY A 18 22.292 -5.764 -4.211 1.00 44.25 O ATOM 0 H GLY A 18 21.751 -1.660 -5.584 1.00 54.24 H new ATOM 0 HA2 GLY A 18 20.943 -3.746 -5.770 1.00 54.11 H new ATOM 0 HA3 GLY A 18 22.569 -4.211 -6.229 1.00 54.11 H new ATOM 219 N ILE A 19 22.018 -3.870 -3.027 1.00 30.11 N ATOM 220 CA ILE A 19 22.126 -4.534 -1.734 1.00 22.12 C ATOM 221 C ILE A 19 20.910 -5.413 -1.464 1.00 32.22 C ATOM 222 O ILE A 19 20.983 -6.375 -0.700 1.00 61.13 O ATOM 223 CB ILE A 19 22.274 -3.515 -0.588 1.00 74.24 C ATOM 224 CG1 ILE A 19 23.521 -2.655 -0.799 1.00 42.13 C ATOM 225 CG2 ILE A 19 22.338 -4.231 0.752 1.00 31.44 C ATOM 226 CD1 ILE A 19 23.462 -1.320 -0.089 1.00 60.53 C ATOM 0 H ILE A 19 21.868 -2.863 -2.973 1.00 30.11 H new ATOM 0 HA ILE A 19 23.020 -5.157 -1.773 1.00 22.12 H new ATOM 0 HB ILE A 19 21.401 -2.862 -0.587 1.00 74.24 H new ATOM 0 HG12 ILE A 19 24.395 -3.205 -0.450 1.00 42.13 H new ATOM 0 HG13 ILE A 19 23.658 -2.484 -1.867 1.00 42.13 H new ATOM 0 HG21 ILE A 19 22.443 -3.498 1.552 1.00 31.44 H new ATOM 0 HG22 ILE A 19 21.423 -4.804 0.902 1.00 31.44 H new ATOM 0 HG23 ILE A 19 23.194 -4.905 0.764 1.00 31.44 H new ATOM 0 HD11 ILE A 19 24.379 -0.764 -0.283 1.00 60.53 H new ATOM 0 HD12 ILE A 19 22.608 -0.750 -0.455 1.00 60.53 H new ATOM 0 HD13 ILE A 19 23.356 -1.483 0.984 1.00 60.53 H new ATOM 238 N GLY A 20 19.791 -5.077 -2.098 1.00 15.31 N ATOM 239 CA GLY A 20 18.574 -5.846 -1.915 1.00 30.45 C ATOM 240 C GLY A 20 17.366 -5.181 -2.544 1.00 64.04 C ATOM 241 O GLY A 20 17.077 -4.017 -2.269 1.00 54.21 O ATOM 0 H GLY A 20 19.705 -4.285 -2.736 1.00 15.31 H new ATOM 0 HA2 GLY A 20 18.706 -6.837 -2.349 1.00 30.45 H new ATOM 0 HA3 GLY A 20 18.394 -5.986 -0.849 1.00 30.45 H new ATOM 245 N SER A 21 16.661 -5.921 -3.394 1.00 11.11 N ATOM 246 CA SER A 21 15.481 -5.394 -4.069 1.00 50.32 C ATOM 247 C SER A 21 14.319 -5.241 -3.093 1.00 33.34 C ATOM 248 O SER A 21 13.430 -4.412 -3.291 1.00 41.23 O ATOM 249 CB SER A 21 15.075 -6.312 -5.224 1.00 10.05 C ATOM 250 OG SER A 21 14.749 -7.609 -4.753 1.00 42.54 O ATOM 0 H SER A 21 16.887 -6.887 -3.631 1.00 11.11 H new ATOM 0 HA SER A 21 15.730 -4.410 -4.467 1.00 50.32 H new ATOM 0 HB2 SER A 21 14.219 -5.886 -5.748 1.00 10.05 H new ATOM 0 HB3 SER A 21 15.890 -6.377 -5.945 1.00 10.05 H new ATOM 0 HG SER A 21 14.491 -8.176 -5.509 1.00 42.54 H new ATOM 255 N LEU A 22 14.332 -6.048 -2.037 1.00 51.31 N ATOM 256 CA LEU A 22 13.280 -6.004 -1.028 1.00 35.13 C ATOM 257 C LEU A 22 13.170 -4.611 -0.416 1.00 35.34 C ATOM 258 O LEU A 22 12.070 -4.113 -0.173 1.00 61.31 O ATOM 259 CB LEU A 22 13.554 -7.035 0.068 1.00 31.14 C ATOM 260 CG LEU A 22 12.323 -7.638 0.746 1.00 11.01 C ATOM 261 CD1 LEU A 22 11.869 -8.890 0.012 1.00 32.11 C ATOM 262 CD2 LEU A 22 12.617 -7.951 2.206 1.00 3.40 C ATOM 0 H LEU A 22 15.059 -6.740 -1.858 1.00 51.31 H new ATOM 0 HA LEU A 22 12.334 -6.243 -1.514 1.00 35.13 H new ATOM 0 HB2 LEU A 22 14.141 -7.846 -0.363 1.00 31.14 H new ATOM 0 HB3 LEU A 22 14.172 -6.566 0.833 1.00 31.14 H new ATOM 0 HG LEU A 22 11.516 -6.906 0.708 1.00 11.01 H new ATOM 0 HD11 LEU A 22 10.992 -9.305 0.509 1.00 32.11 H new ATOM 0 HD12 LEU A 22 11.617 -8.637 -1.018 1.00 32.11 H new ATOM 0 HD13 LEU A 22 12.672 -9.627 0.018 1.00 32.11 H new ATOM 0 HD21 LEU A 22 11.730 -8.379 2.672 1.00 3.40 H new ATOM 0 HD22 LEU A 22 13.439 -8.664 2.267 1.00 3.40 H new ATOM 0 HD23 LEU A 22 12.893 -7.034 2.726 1.00 3.40 H new ATOM 274 N VAL A 23 14.317 -3.986 -0.170 1.00 33.21 N ATOM 275 CA VAL A 23 14.350 -2.649 0.411 1.00 74.23 C ATOM 276 C VAL A 23 14.166 -1.580 -0.661 1.00 35.24 C ATOM 277 O VAL A 23 13.737 -0.464 -0.371 1.00 43.23 O ATOM 278 CB VAL A 23 15.674 -2.393 1.154 1.00 11.42 C ATOM 279 CG1 VAL A 23 16.854 -2.519 0.203 1.00 52.45 C ATOM 280 CG2 VAL A 23 15.656 -1.023 1.816 1.00 21.00 C ATOM 0 H VAL A 23 15.236 -4.384 -0.364 1.00 33.21 H new ATOM 0 HA VAL A 23 13.526 -2.592 1.122 1.00 74.23 H new ATOM 0 HB VAL A 23 15.785 -3.147 1.933 1.00 11.42 H new ATOM 0 HG11 VAL A 23 17.781 -2.335 0.747 1.00 52.45 H new ATOM 0 HG12 VAL A 23 16.875 -3.523 -0.220 1.00 52.45 H new ATOM 0 HG13 VAL A 23 16.753 -1.789 -0.600 1.00 52.45 H new ATOM 0 HG21 VAL A 23 16.599 -0.858 2.337 1.00 21.00 H new ATOM 0 HG22 VAL A 23 15.522 -0.253 1.056 1.00 21.00 H new ATOM 0 HG23 VAL A 23 14.834 -0.975 2.530 1.00 21.00 H new ATOM 290 N GLY A 24 14.492 -1.931 -1.901 1.00 41.40 N ATOM 291 CA GLY A 24 14.356 -0.990 -2.998 1.00 34.12 C ATOM 292 C GLY A 24 12.921 -0.549 -3.208 1.00 74.33 C ATOM 293 O GLY A 24 12.646 0.639 -3.377 1.00 10.43 O ATOM 0 H GLY A 24 14.848 -2.850 -2.166 1.00 41.40 H new ATOM 0 HA2 GLY A 24 14.977 -0.116 -2.802 1.00 34.12 H new ATOM 0 HA3 GLY A 24 14.730 -1.448 -3.914 1.00 34.12 H new ATOM 297 N THR A 25 12.001 -1.509 -3.201 1.00 31.33 N ATOM 298 CA THR A 25 10.587 -1.215 -3.395 1.00 51.31 C ATOM 299 C THR A 25 10.084 -0.221 -2.354 1.00 43.34 C ATOM 300 O THR A 25 9.087 0.467 -2.570 1.00 32.10 O ATOM 301 CB THR A 25 9.731 -2.494 -3.322 1.00 44.52 C ATOM 302 OG1 THR A 25 9.627 -2.936 -1.964 1.00 71.34 O ATOM 303 CG2 THR A 25 10.336 -3.598 -4.176 1.00 74.10 C ATOM 0 H THR A 25 12.211 -2.498 -3.063 1.00 31.33 H new ATOM 0 HA THR A 25 10.489 -0.778 -4.389 1.00 51.31 H new ATOM 0 HB THR A 25 8.737 -2.263 -3.705 1.00 44.52 H new ATOM 0 HG1 THR A 25 10.506 -3.231 -1.648 1.00 71.34 H new ATOM 0 HG21 THR A 25 9.715 -4.491 -4.109 1.00 74.10 H new ATOM 0 HG22 THR A 25 10.387 -3.268 -5.214 1.00 74.10 H new ATOM 0 HG23 THR A 25 11.340 -3.826 -3.818 1.00 74.10 H new ATOM 310 N ALA A 26 10.782 -0.150 -1.225 1.00 51.54 N ATOM 311 CA ALA A 26 10.407 0.763 -0.152 1.00 64.12 C ATOM 312 C ALA A 26 10.228 2.183 -0.677 1.00 3.51 C ATOM 313 O ALA A 26 9.433 2.958 -0.143 1.00 63.52 O ATOM 314 CB ALA A 26 11.452 0.734 0.953 1.00 3.44 C ATOM 0 H ALA A 26 11.610 -0.713 -1.030 1.00 51.54 H new ATOM 0 HA ALA A 26 9.452 0.433 0.257 1.00 64.12 H new ATOM 0 HB1 ALA A 26 11.160 1.420 1.748 1.00 3.44 H new ATOM 0 HB2 ALA A 26 11.528 -0.276 1.355 1.00 3.44 H new ATOM 0 HB3 ALA A 26 12.418 1.037 0.549 1.00 3.44 H new ATOM 320 N PHE A 27 10.973 2.520 -1.725 1.00 13.41 N ATOM 321 CA PHE A 27 10.897 3.849 -2.321 1.00 0.32 C ATOM 322 C PHE A 27 9.477 4.157 -2.785 1.00 75.14 C ATOM 323 O PHE A 27 9.031 5.304 -2.742 1.00 12.21 O ATOM 324 CB PHE A 27 11.866 3.959 -3.500 1.00 22.42 C ATOM 325 CG PHE A 27 11.927 5.334 -4.100 1.00 3.11 C ATOM 326 CD1 PHE A 27 12.226 6.435 -3.313 1.00 65.14 C ATOM 327 CD2 PHE A 27 11.685 5.526 -5.451 1.00 1.44 C ATOM 328 CE1 PHE A 27 12.284 7.702 -3.863 1.00 11.04 C ATOM 329 CE2 PHE A 27 11.742 6.791 -6.005 1.00 55.03 C ATOM 330 CZ PHE A 27 12.040 7.880 -5.210 1.00 41.32 C ATOM 0 H PHE A 27 11.636 1.891 -2.179 1.00 13.41 H new ATOM 0 HA PHE A 27 11.178 4.577 -1.560 1.00 0.32 H new ATOM 0 HB2 PHE A 27 12.864 3.672 -3.168 1.00 22.42 H new ATOM 0 HB3 PHE A 27 11.570 3.248 -4.271 1.00 22.42 H new ATOM 0 HD1 PHE A 27 12.416 6.302 -2.258 1.00 65.14 H new ATOM 0 HD2 PHE A 27 11.449 4.678 -6.077 1.00 1.44 H new ATOM 0 HE1 PHE A 27 12.520 8.552 -3.239 1.00 11.04 H new ATOM 0 HE2 PHE A 27 11.553 6.928 -7.060 1.00 55.03 H new ATOM 0 HZ PHE A 27 12.082 8.869 -5.641 1.00 41.32 H new ATOM 353 N LEU A 29 6.836 3.849 -1.415 1.00 1.22 N ATOM 354 CA LEU A 29 6.103 4.529 -0.352 1.00 75.55 C ATOM 355 C LEU A 29 7.058 5.240 0.600 1.00 40.20 C ATOM 356 O LEU A 29 7.075 4.965 1.799 1.00 53.40 O ATOM 357 CB LEU A 29 5.244 3.527 0.422 1.00 12.21 C ATOM 358 CG LEU A 29 5.943 2.239 0.858 1.00 3.43 C ATOM 359 CD1 LEU A 29 5.325 1.704 2.140 1.00 30.14 C ATOM 360 CD2 LEU A 29 5.874 1.195 -0.246 1.00 64.31 C ATOM 0 HA LEU A 29 5.455 5.276 -0.811 1.00 75.55 H new ATOM 0 HB2 LEU A 29 4.854 4.024 1.310 1.00 12.21 H new ATOM 0 HB3 LEU A 29 4.387 3.260 -0.196 1.00 12.21 H new ATOM 0 HG LEU A 29 6.992 2.465 1.052 1.00 3.43 H new ATOM 0 HD11 LEU A 29 5.835 0.787 2.435 1.00 30.14 H new ATOM 0 HD12 LEU A 29 5.428 2.447 2.931 1.00 30.14 H new ATOM 0 HD13 LEU A 29 4.268 1.494 1.974 1.00 30.14 H new ATOM 0 HD21 LEU A 29 6.377 0.285 0.082 1.00 64.31 H new ATOM 0 HD22 LEU A 29 4.831 0.972 -0.472 1.00 64.31 H new ATOM 0 HD23 LEU A 29 6.365 1.578 -1.141 1.00 64.31 H new ATOM 372 N GLY A 30 7.852 6.159 0.057 1.00 31.52 N ATOM 373 CA GLY A 30 8.798 6.897 0.873 1.00 13.22 C ATOM 374 C GLY A 30 8.115 7.864 1.820 1.00 22.04 C ATOM 375 O GLY A 30 8.756 8.758 2.373 1.00 54.32 O ATOM 0 H GLY A 30 7.856 6.405 -0.933 1.00 31.52 H new ATOM 0 HA2 GLY A 30 9.402 6.195 1.448 1.00 13.22 H new ATOM 0 HA3 GLY A 30 9.480 7.448 0.225 1.00 13.22 H new