USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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+ -113:sc= 0.0591 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0004) USER MOD Single : A 8 SER OG : rot -78:sc= 1.14 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.192 0.869 0.234 1.00 12.02 N ATOM 2 CA GLY A 1 2.229 -0.046 -0.350 1.00 55.42 C ATOM 3 C GLY A 1 1.611 0.498 -1.624 1.00 5.14 C ATOM 4 O GLY A 1 1.648 1.702 -1.874 1.00 45.31 O ATOM 0 H1 GLY A 1 4.144 0.455 0.175 1.00 12.02 H new ATOM 0 H2 GLY A 1 3.173 1.770 -0.285 1.00 12.02 H new ATOM 0 H3 GLY A 1 2.950 1.038 1.231 1.00 12.02 H new ATOM 0 HA2 GLY A 1 2.719 -0.996 -0.564 1.00 55.42 H new ATOM 0 HA3 GLY A 1 1.441 -0.250 0.374 1.00 55.42 H new ATOM 8 N ALA A 2 1.044 -0.392 -2.431 1.00 12.10 N ATOM 9 CA ALA A 2 0.416 0.006 -3.685 1.00 70.50 C ATOM 10 C ALA A 2 -0.665 1.055 -3.449 1.00 42.24 C ATOM 11 O ALA A 2 -0.926 1.894 -4.311 1.00 53.42 O ATOM 12 CB ALA A 2 -0.170 -1.209 -4.390 1.00 43.11 C ATOM 0 H ALA A 2 1.006 -1.393 -2.239 1.00 12.10 H new ATOM 0 HA ALA A 2 1.182 0.449 -4.322 1.00 70.50 H new ATOM 0 HB1 ALA A 2 -0.636 -0.898 -5.325 1.00 43.11 H new ATOM 0 HB2 ALA A 2 0.624 -1.925 -4.601 1.00 43.11 H new ATOM 0 HB3 ALA A 2 -0.918 -1.675 -3.749 1.00 43.11 H new ATOM 18 N TRP A 3 -1.289 1.002 -2.279 1.00 34.53 N ATOM 19 CA TRP A 3 -2.343 1.948 -1.931 1.00 12.13 C ATOM 20 C TRP A 3 -1.822 3.380 -1.968 1.00 11.53 C ATOM 21 O TRP A 3 -2.543 4.305 -2.344 1.00 71.21 O ATOM 22 CB TRP A 3 -2.903 1.632 -0.543 1.00 74.31 C ATOM 23 CG TRP A 3 -1.912 1.844 0.560 1.00 1.45 C ATOM 24 CD1 TRP A 3 -1.078 0.910 1.105 1.00 74.51 C ATOM 25 CD2 TRP A 3 -1.652 3.069 1.255 1.00 53.31 C ATOM 26 NE1 TRP A 3 -0.316 1.480 2.096 1.00 72.50 N ATOM 27 CE2 TRP A 3 -0.649 2.804 2.207 1.00 64.31 C ATOM 28 CE3 TRP A 3 -2.168 4.365 1.164 1.00 72.32 C ATOM 29 CZ2 TRP A 3 -0.154 3.786 3.061 1.00 51.24 C ATOM 30 CZ3 TRP A 3 -1.677 5.339 2.012 1.00 64.40 C ATOM 31 CH2 TRP A 3 -0.677 5.046 2.950 1.00 74.33 C ATOM 0 H TRP A 3 -1.084 0.314 -1.554 1.00 34.53 H new ATOM 0 HA TRP A 3 -3.141 1.852 -2.667 1.00 12.13 H new ATOM 0 HB2 TRP A 3 -3.777 2.257 -0.361 1.00 74.31 H new ATOM 0 HB3 TRP A 3 -3.242 0.596 -0.523 1.00 74.31 H new ATOM 0 HD1 TRP A 3 -1.025 -0.125 0.801 1.00 74.51 H new ATOM 0 HE1 TRP A 3 0.384 0.996 2.658 1.00 72.50 H new ATOM 0 HE3 TRP A 3 -2.937 4.601 0.443 1.00 72.32 H new ATOM 0 HZ2 TRP A 3 0.615 3.562 3.785 1.00 51.24 H new ATOM 0 HZ3 TRP A 3 -2.070 6.343 1.951 1.00 64.40 H new ATOM 0 HH2 TRP A 3 -0.312 5.830 3.598 1.00 74.33 H new ATOM 42 N LYS A 4 -0.565 3.559 -1.575 1.00 33.40 N ATOM 43 CA LYS A 4 0.054 4.879 -1.564 1.00 73.24 C ATOM 44 C LYS A 4 0.302 5.375 -2.985 1.00 70.44 C ATOM 45 O LYS A 4 0.353 6.579 -3.232 1.00 73.34 O ATOM 46 CB LYS A 4 1.372 4.840 -0.789 1.00 3.33 C ATOM 47 CG LYS A 4 2.176 6.125 -0.892 1.00 22.24 C ATOM 48 CD LYS A 4 3.263 6.019 -1.948 1.00 42.21 C ATOM 49 CE LYS A 4 4.583 5.561 -1.346 1.00 73.34 C ATOM 50 NZ LYS A 4 5.723 6.404 -1.802 1.00 33.32 N ATOM 0 H LYS A 4 0.045 2.805 -1.260 1.00 33.40 H new ATOM 0 HA LYS A 4 -0.630 5.570 -1.071 1.00 73.24 H new ATOM 0 HB2 LYS A 4 1.161 4.637 0.261 1.00 3.33 H new ATOM 0 HB3 LYS A 4 1.977 4.012 -1.159 1.00 3.33 H new ATOM 0 HG2 LYS A 4 1.510 6.953 -1.135 1.00 22.24 H new ATOM 0 HG3 LYS A 4 2.627 6.352 0.074 1.00 22.24 H new ATOM 0 HD2 LYS A 4 2.952 5.318 -2.722 1.00 42.21 H new ATOM 0 HD3 LYS A 4 3.398 6.987 -2.431 1.00 42.21 H new ATOM 0 HE2 LYS A 4 4.518 5.596 -0.259 1.00 73.34 H new ATOM 0 HE3 LYS A 4 4.767 4.522 -1.621 1.00 73.34 H new ATOM 0 HZ1 LYS A 4 6.604 6.060 -1.370 1.00 33.32 H new ATOM 0 HZ2 LYS A 4 5.802 6.351 -2.838 1.00 33.32 H new ATOM 0 HZ3 LYS A 4 5.561 7.391 -1.517 1.00 33.32 H new ATOM 64 N ASN A 5 0.455 4.438 -3.916 1.00 14.00 N ATOM 65 CA ASN A 5 0.697 4.781 -5.313 1.00 35.32 C ATOM 66 C ASN A 5 -0.360 5.755 -5.825 1.00 31.22 C ATOM 67 O ASN A 5 -0.035 6.796 -6.396 1.00 74.24 O ATOM 68 CB ASN A 5 0.703 3.517 -6.176 1.00 14.32 C ATOM 69 CG ASN A 5 1.280 3.763 -7.556 1.00 64.22 C ATOM 70 OD1 ASN A 5 2.434 4.169 -7.695 1.00 62.11 O ATOM 71 ND2 ASN A 5 0.478 3.517 -8.586 1.00 22.05 N ATOM 0 H ASN A 5 0.416 3.436 -3.728 1.00 14.00 H new ATOM 0 HA ASN A 5 1.672 5.263 -5.379 1.00 35.32 H new ATOM 0 HB2 ASN A 5 1.283 2.741 -5.676 1.00 14.32 H new ATOM 0 HB3 ASN A 5 -0.316 3.141 -6.273 1.00 14.32 H new ATOM 0 HD21 ASN A 5 0.812 3.664 -9.539 1.00 22.05 H new ATOM 0 HD22 ASN A 5 -0.472 3.181 -8.424 1.00 22.05 H new ATOM 78 N PHE A 6 -1.626 5.410 -5.615 1.00 72.43 N ATOM 79 CA PHE A 6 -2.731 6.253 -6.056 1.00 34.13 C ATOM 80 C PHE A 6 -2.597 7.664 -5.491 1.00 53.11 C ATOM 81 O PHE A 6 -2.662 8.648 -6.228 1.00 74.34 O ATOM 82 CB PHE A 6 -4.068 5.644 -5.626 1.00 1.42 C ATOM 83 CG PHE A 6 -5.245 6.543 -5.879 1.00 24.14 C ATOM 84 CD1 PHE A 6 -5.385 7.198 -7.091 1.00 71.24 C ATOM 85 CD2 PHE A 6 -6.210 6.733 -4.903 1.00 30.00 C ATOM 86 CE1 PHE A 6 -6.467 8.025 -7.327 1.00 50.15 C ATOM 87 CE2 PHE A 6 -7.294 7.559 -5.133 1.00 72.45 C ATOM 88 CZ PHE A 6 -7.422 8.206 -6.347 1.00 12.44 C ATOM 0 H PHE A 6 -1.912 4.553 -5.142 1.00 72.43 H new ATOM 0 HA PHE A 6 -2.699 6.311 -7.144 1.00 34.13 H new ATOM 0 HB2 PHE A 6 -4.218 4.704 -6.157 1.00 1.42 H new ATOM 0 HB3 PHE A 6 -4.025 5.406 -4.563 1.00 1.42 H new ATOM 0 HD1 PHE A 6 -4.640 7.061 -7.861 1.00 71.24 H new ATOM 0 HD2 PHE A 6 -6.114 6.230 -3.952 1.00 30.00 H new ATOM 0 HE1 PHE A 6 -6.565 8.529 -8.277 1.00 50.15 H new ATOM 0 HE2 PHE A 6 -8.040 7.699 -4.365 1.00 72.45 H new ATOM 0 HZ PHE A 6 -8.268 8.852 -6.529 1.00 12.44 H new ATOM 98 N TRP A 7 -2.410 7.754 -4.179 1.00 53.44 N ATOM 99 CA TRP A 7 -2.268 9.045 -3.515 1.00 24.01 C ATOM 100 C TRP A 7 -1.086 9.822 -4.084 1.00 4.24 C ATOM 101 O TRP A 7 -1.139 11.045 -4.211 1.00 2.40 O ATOM 102 CB TRP A 7 -2.088 8.849 -2.009 1.00 2.13 C ATOM 103 CG TRP A 7 -3.245 8.154 -1.358 1.00 15.53 C ATOM 104 CD1 TRP A 7 -3.193 7.052 -0.553 1.00 43.21 C ATOM 105 CD2 TRP A 7 -4.628 8.515 -1.458 1.00 65.40 C ATOM 106 NE1 TRP A 7 -4.459 6.705 -0.147 1.00 41.43 N ATOM 107 CE2 TRP A 7 -5.357 7.587 -0.688 1.00 44.40 C ATOM 108 CE3 TRP A 7 -5.320 9.531 -2.121 1.00 41.15 C ATOM 109 CZ2 TRP A 7 -6.742 7.648 -0.566 1.00 73.22 C ATOM 110 CZ3 TRP A 7 -6.695 9.589 -2.000 1.00 11.51 C ATOM 111 CH2 TRP A 7 -7.395 8.653 -1.227 1.00 5.33 C ATOM 0 H TRP A 7 -2.353 6.950 -3.555 1.00 53.44 H new ATOM 0 HA TRP A 7 -3.177 9.620 -3.694 1.00 24.01 H new ATOM 0 HB2 TRP A 7 -1.180 8.273 -1.831 1.00 2.13 H new ATOM 0 HB3 TRP A 7 -1.946 9.822 -1.538 1.00 2.13 H new ATOM 0 HD1 TRP A 7 -2.289 6.530 -0.276 1.00 43.21 H new ATOM 0 HE1 TRP A 7 -4.692 5.918 0.459 1.00 41.43 H new ATOM 0 HE3 TRP A 7 -4.790 10.258 -2.718 1.00 41.15 H new ATOM 0 HZ2 TRP A 7 -7.283 6.927 0.030 1.00 73.22 H new ATOM 0 HZ3 TRP A 7 -7.240 10.369 -2.510 1.00 11.51 H new ATOM 0 HH2 TRP A 7 -8.470 8.726 -1.151 1.00 5.33 H new ATOM 122 N SER A 8 -0.020 9.105 -4.424 1.00 62.22 N ATOM 123 CA SER A 8 1.177 9.729 -4.976 1.00 60.23 C ATOM 124 C SER A 8 0.858 10.459 -6.277 1.00 50.23 C ATOM 125 O SER A 8 1.328 11.573 -6.508 1.00 1.20 O ATOM 126 CB SER A 8 2.260 8.676 -5.222 1.00 12.15 C ATOM 127 OG SER A 8 2.187 8.167 -6.542 1.00 54.20 O ATOM 0 H SER A 8 0.039 8.091 -4.327 1.00 62.22 H new ATOM 0 HA SER A 8 1.545 10.456 -4.252 1.00 60.23 H new ATOM 0 HB2 SER A 8 3.243 9.115 -5.052 1.00 12.15 H new ATOM 0 HB3 SER A 8 2.147 7.860 -4.508 1.00 12.15 H new ATOM 0 HG SER A 8 1.456 7.517 -6.602 1.00 54.20 H new ATOM 133 N SER A 9 0.055 9.823 -7.124 1.00 64.34 N ATOM 134 CA SER A 9 -0.324 10.409 -8.404 1.00 74.04 C ATOM 135 C SER A 9 -1.119 11.695 -8.199 1.00 4.35 C ATOM 136 O SER A 9 -0.773 12.746 -8.741 1.00 72.22 O ATOM 137 CB SER A 9 -1.149 9.412 -9.221 1.00 51.32 C ATOM 138 OG SER A 9 -1.377 9.894 -10.534 1.00 65.14 O ATOM 0 H SER A 9 -0.346 8.902 -6.947 1.00 64.34 H new ATOM 0 HA SER A 9 0.589 10.649 -8.950 1.00 74.04 H new ATOM 0 HB2 SER A 9 -0.628 8.456 -9.267 1.00 51.32 H new ATOM 0 HB3 SER A 9 -2.103 9.232 -8.725 1.00 51.32 H new ATOM 0 HG SER A 9 -1.905 9.238 -11.036 1.00 65.14 H new ATOM 144 N LEU A 10 -2.184 11.605 -7.411 1.00 15.11 N ATOM 145 CA LEU A 10 -3.030 12.761 -7.132 1.00 5.12 C ATOM 146 C LEU A 10 -2.197 13.936 -6.628 1.00 63.43 C ATOM 147 O LEU A 10 -2.416 15.080 -7.025 1.00 41.13 O ATOM 148 CB LEU A 10 -4.098 12.399 -6.099 1.00 32.10 C ATOM 149 CG LEU A 10 -4.918 11.142 -6.394 1.00 11.41 C ATOM 150 CD1 LEU A 10 -5.867 10.842 -5.244 1.00 51.21 C ATOM 151 CD2 LEU A 10 -5.689 11.302 -7.696 1.00 61.02 C ATOM 0 H LEU A 10 -2.483 10.744 -6.954 1.00 15.11 H new ATOM 0 HA LEU A 10 -3.517 13.056 -8.061 1.00 5.12 H new ATOM 0 HB2 LEU A 10 -3.611 12.273 -5.132 1.00 32.10 H new ATOM 0 HB3 LEU A 10 -4.783 13.241 -6.004 1.00 32.10 H new ATOM 0 HG LEU A 10 -4.233 10.301 -6.502 1.00 11.41 H new ATOM 0 HD11 LEU A 10 -6.442 9.944 -5.472 1.00 51.21 H new ATOM 0 HD12 LEU A 10 -5.293 10.684 -4.331 1.00 51.21 H new ATOM 0 HD13 LEU A 10 -6.547 11.683 -5.104 1.00 51.21 H new ATOM 0 HD21 LEU A 10 -6.267 10.398 -7.890 1.00 61.02 H new ATOM 0 HD22 LEU A 10 -6.364 12.154 -7.617 1.00 61.02 H new ATOM 0 HD23 LEU A 10 -4.989 11.468 -8.515 1.00 61.02 H new ATOM 163 N ARG A 11 -1.240 13.644 -5.754 1.00 24.34 N ATOM 164 CA ARG A 11 -0.373 14.675 -5.197 1.00 11.43 C ATOM 165 C ARG A 11 0.328 15.454 -6.306 1.00 71.23 C ATOM 166 O ARG A 11 0.341 16.685 -6.303 1.00 62.13 O ATOM 167 CB ARG A 11 0.665 14.050 -4.263 1.00 43.24 C ATOM 168 CG ARG A 11 0.545 14.513 -2.821 1.00 13.32 C ATOM 169 CD ARG A 11 1.867 14.382 -2.081 1.00 50.02 C ATOM 170 NE ARG A 11 2.309 15.656 -1.520 1.00 21.20 N ATOM 171 CZ ARG A 11 3.373 15.783 -0.735 1.00 44.35 C ATOM 172 NH1 ARG A 11 4.101 14.720 -0.421 1.00 51.35 N ATOM 173 NH2 ARG A 11 3.712 16.976 -0.264 1.00 2.33 N ATOM 0 H ARG A 11 -1.045 12.702 -5.416 1.00 24.34 H new ATOM 0 HA ARG A 11 -0.994 15.367 -4.627 1.00 11.43 H new ATOM 0 HB2 ARG A 11 0.565 12.965 -4.297 1.00 43.24 H new ATOM 0 HB3 ARG A 11 1.663 14.290 -4.631 1.00 43.24 H new ATOM 0 HG2 ARG A 11 0.215 15.552 -2.798 1.00 13.32 H new ATOM 0 HG3 ARG A 11 -0.218 13.925 -2.311 1.00 13.32 H new ATOM 0 HD2 ARG A 11 1.763 13.650 -1.280 1.00 50.02 H new ATOM 0 HD3 ARG A 11 2.628 14.003 -2.763 1.00 50.02 H new ATOM 0 HE ARG A 11 1.771 16.494 -1.743 1.00 21.20 H new ATOM 0 HH11 ARG A 11 3.845 13.801 -0.783 1.00 51.35 H new ATOM 0 HH12 ARG A 11 4.917 14.821 0.182 1.00 51.35 H new ATOM 0 HH21 ARG A 11 3.156 17.796 -0.505 1.00 2.33 H new ATOM 0 HH22 ARG A 11 4.529 17.073 0.339 1.00 2.33 H new ATOM 187 N LYS A 12 0.910 14.728 -7.254 1.00 65.52 N ATOM 188 CA LYS A 12 1.613 15.348 -8.371 1.00 2.11 C ATOM 189 C LYS A 12 0.694 16.300 -9.131 1.00 25.33 C ATOM 190 O LYS A 12 1.133 17.335 -9.630 1.00 62.35 O ATOM 191 CB LYS A 12 2.152 14.276 -9.320 1.00 60.35 C ATOM 192 CG LYS A 12 3.622 13.958 -9.108 1.00 41.31 C ATOM 193 CD LYS A 12 3.882 13.433 -7.706 1.00 44.50 C ATOM 194 CE LYS A 12 4.334 14.544 -6.770 1.00 42.01 C ATOM 195 NZ LYS A 12 5.475 14.117 -5.913 1.00 13.30 N ATOM 0 H LYS A 12 0.909 13.708 -7.271 1.00 65.52 H new ATOM 0 HA LYS A 12 2.448 15.921 -7.969 1.00 2.11 H new ATOM 0 HB2 LYS A 12 1.570 13.364 -9.192 1.00 60.35 H new ATOM 0 HB3 LYS A 12 2.005 14.606 -10.348 1.00 60.35 H new ATOM 0 HG2 LYS A 12 3.944 13.218 -9.840 1.00 41.31 H new ATOM 0 HG3 LYS A 12 4.218 14.855 -9.278 1.00 41.31 H new ATOM 0 HD2 LYS A 12 2.975 12.973 -7.315 1.00 44.50 H new ATOM 0 HD3 LYS A 12 4.644 12.655 -7.743 1.00 44.50 H new ATOM 0 HE2 LYS A 12 4.626 15.416 -7.355 1.00 42.01 H new ATOM 0 HE3 LYS A 12 3.500 14.849 -6.138 1.00 42.01 H new ATOM 0 HZ1 LYS A 12 5.754 14.901 -5.290 1.00 13.30 H new ATOM 0 HZ2 LYS A 12 5.189 13.301 -5.336 1.00 13.30 H new ATOM 0 HZ3 LYS A 12 6.280 13.850 -6.515 1.00 13.30 H new ATOM 209 N GLY A 13 -0.584 15.942 -9.212 1.00 43.23 N ATOM 210 CA GLY A 13 -1.544 16.776 -9.912 1.00 1.05 C ATOM 211 C GLY A 13 -1.779 18.100 -9.212 1.00 55.13 C ATOM 212 O GLY A 13 -1.711 19.160 -9.835 1.00 3.12 O ATOM 0 H GLY A 13 -0.971 15.090 -8.806 1.00 43.23 H new ATOM 0 HA2 GLY A 13 -1.188 16.962 -10.925 1.00 1.05 H new ATOM 0 HA3 GLY A 13 -2.490 16.241 -9.999 1.00 1.05 H new ATOM 216 N PHE A 14 -2.060 18.041 -7.915 1.00 20.43 N ATOM 217 CA PHE A 14 -2.310 19.244 -7.130 1.00 45.44 C ATOM 218 C PHE A 14 -1.040 20.081 -6.999 1.00 52.05 C ATOM 219 O PHE A 14 -1.101 21.301 -6.845 1.00 1.00 O ATOM 220 CB PHE A 14 -2.835 18.874 -5.742 1.00 54.31 C ATOM 221 CG PHE A 14 -3.108 20.064 -4.867 1.00 42.53 C ATOM 222 CD1 PHE A 14 -2.094 20.634 -4.115 1.00 4.43 C ATOM 223 CD2 PHE A 14 -4.378 20.613 -4.797 1.00 53.02 C ATOM 224 CE1 PHE A 14 -2.341 21.730 -3.309 1.00 22.10 C ATOM 225 CE2 PHE A 14 -4.631 21.709 -3.994 1.00 32.33 C ATOM 226 CZ PHE A 14 -3.612 22.267 -3.248 1.00 4.03 C ATOM 0 H PHE A 14 -2.120 17.172 -7.385 1.00 20.43 H new ATOM 0 HA PHE A 14 -3.063 19.836 -7.649 1.00 45.44 H new ATOM 0 HB2 PHE A 14 -3.752 18.296 -5.852 1.00 54.31 H new ATOM 0 HB3 PHE A 14 -2.109 18.229 -5.248 1.00 54.31 H new ATOM 0 HD1 PHE A 14 -1.099 20.217 -4.159 1.00 4.43 H new ATOM 0 HD2 PHE A 14 -5.180 20.180 -5.377 1.00 53.02 H new ATOM 0 HE1 PHE A 14 -1.541 22.165 -2.728 1.00 22.10 H new ATOM 0 HE2 PHE A 14 -5.625 22.129 -3.950 1.00 32.33 H new ATOM 0 HZ PHE A 14 -3.808 23.122 -2.618 1.00 4.03 H new ATOM 236 N TYR A 15 0.108 19.416 -7.062 1.00 1.33 N ATOM 237 CA TYR A 15 1.392 20.097 -6.947 1.00 65.11 C ATOM 238 C TYR A 15 1.503 21.227 -7.966 1.00 61.33 C ATOM 239 O TYR A 15 2.131 22.253 -7.706 1.00 41.23 O ATOM 240 CB TYR A 15 2.539 19.104 -7.144 1.00 21.34 C ATOM 241 CG TYR A 15 3.750 19.401 -6.289 1.00 25.41 C ATOM 242 CD1 TYR A 15 4.480 20.570 -6.465 1.00 13.03 C ATOM 243 CD2 TYR A 15 4.165 18.512 -5.305 1.00 22.33 C ATOM 244 CE1 TYR A 15 5.588 20.845 -5.687 1.00 34.24 C ATOM 245 CE2 TYR A 15 5.271 18.779 -4.521 1.00 20.02 C ATOM 246 CZ TYR A 15 5.979 19.946 -4.716 1.00 1.50 C ATOM 247 OH TYR A 15 7.081 20.217 -3.938 1.00 3.21 O ATOM 0 H TYR A 15 0.176 18.407 -7.192 1.00 1.33 H new ATOM 0 HA TYR A 15 1.458 20.526 -5.947 1.00 65.11 H new ATOM 0 HB2 TYR A 15 2.182 18.099 -6.917 1.00 21.34 H new ATOM 0 HB3 TYR A 15 2.835 19.107 -8.193 1.00 21.34 H new ATOM 0 HD1 TYR A 15 4.176 21.276 -7.223 1.00 13.03 H new ATOM 0 HD2 TYR A 15 3.613 17.596 -5.150 1.00 22.33 H new ATOM 0 HE1 TYR A 15 6.145 21.758 -5.838 1.00 34.24 H new ATOM 0 HE2 TYR A 15 5.579 18.078 -3.760 1.00 20.02 H new ATOM 0 HH TYR A 15 7.221 19.485 -3.302 1.00 3.21 H new ATOM 257 N ASP A 16 0.888 21.030 -9.127 1.00 71.41 N ATOM 258 CA ASP A 16 0.915 22.031 -10.186 1.00 54.44 C ATOM 259 C ASP A 16 -0.463 22.659 -10.376 1.00 2.14 C ATOM 260 O ASP A 16 -0.795 23.137 -11.460 1.00 30.34 O ATOM 261 CB ASP A 16 1.388 21.404 -11.499 1.00 14.42 C ATOM 262 CG ASP A 16 2.737 20.726 -11.363 1.00 51.43 C ATOM 263 OD1 ASP A 16 2.765 19.525 -11.025 1.00 23.12 O ATOM 264 OD2 ASP A 16 3.764 21.398 -11.595 1.00 25.40 O ATOM 0 H ASP A 16 0.365 20.186 -9.358 1.00 71.41 H new ATOM 0 HA ASP A 16 1.615 22.814 -9.893 1.00 54.44 H new ATOM 0 HB2 ASP A 16 0.651 20.676 -11.837 1.00 14.42 H new ATOM 0 HB3 ASP A 16 1.448 22.176 -12.266 1.00 14.42 H new ATOM 269 N GLY A 17 -1.261 22.653 -9.312 1.00 54.54 N ATOM 270 CA GLY A 17 -2.594 23.224 -9.383 1.00 31.23 C ATOM 271 C GLY A 17 -2.735 24.474 -8.537 1.00 32.54 C ATOM 272 O GLY A 17 -3.131 25.526 -9.035 1.00 54.33 O ATOM 0 H GLY A 17 -1.009 22.264 -8.404 1.00 54.54 H new ATOM 0 HA2 GLY A 17 -2.829 23.463 -10.420 1.00 31.23 H new ATOM 0 HA3 GLY A 17 -3.322 22.482 -9.054 1.00 31.23 H new ATOM 276 N GLU A 18 -2.412 24.357 -7.252 1.00 63.34 N ATOM 277 CA GLU A 18 -2.507 25.486 -6.335 1.00 55.44 C ATOM 278 C GLU A 18 -1.214 26.296 -6.332 1.00 63.50 C ATOM 279 O GLU A 18 -1.233 27.517 -6.483 1.00 25.33 O ATOM 280 CB GLU A 18 -2.820 24.997 -4.920 1.00 1.54 C ATOM 281 CG GLU A 18 -3.160 26.117 -3.950 1.00 43.12 C ATOM 282 CD GLU A 18 -2.218 26.167 -2.763 1.00 22.21 C ATOM 283 OE1 GLU A 18 -0.988 26.190 -2.982 1.00 75.53 O ATOM 284 OE2 GLU A 18 -2.709 26.183 -1.615 1.00 72.42 O ATOM 0 H GLU A 18 -2.083 23.492 -6.824 1.00 63.34 H new ATOM 0 HA GLU A 18 -3.317 26.131 -6.676 1.00 55.44 H new ATOM 0 HB2 GLU A 18 -3.656 24.298 -4.963 1.00 1.54 H new ATOM 0 HB3 GLU A 18 -1.962 24.444 -4.537 1.00 1.54 H new ATOM 0 HG2 GLU A 18 -3.126 27.071 -4.476 1.00 43.12 H new ATOM 0 HG3 GLU A 18 -4.182 25.986 -3.593 1.00 43.12 H new ATOM 291 N ALA A 19 -0.091 25.605 -6.158 1.00 54.14 N ATOM 292 CA ALA A 19 1.212 26.258 -6.137 1.00 14.14 C ATOM 293 C ALA A 19 1.550 26.854 -7.499 1.00 31.11 C ATOM 294 O ALA A 19 2.335 27.796 -7.598 1.00 14.24 O ATOM 295 CB ALA A 19 2.289 25.273 -5.707 1.00 75.11 C ATOM 0 H ALA A 19 -0.058 24.594 -6.030 1.00 54.14 H new ATOM 0 HA ALA A 19 1.171 27.073 -5.414 1.00 14.14 H new ATOM 0 HB1 ALA A 19 3.257 25.774 -5.696 1.00 75.11 H new ATOM 0 HB2 ALA A 19 2.062 24.899 -4.709 1.00 75.11 H new ATOM 0 HB3 ALA A 19 2.320 24.439 -6.408 1.00 75.11 H new ATOM 301 N GLY A 20 0.953 26.297 -8.548 1.00 54.13 N ATOM 302 CA GLY A 20 1.204 26.786 -9.891 1.00 44.32 C ATOM 303 C GLY A 20 0.921 28.269 -10.031 1.00 23.13 C ATOM 304 O GLY A 20 1.612 28.973 -10.767 1.00 63.02 O ATOM 0 H GLY A 20 0.300 25.516 -8.492 1.00 54.13 H new ATOM 0 HA2 GLY A 20 2.243 26.591 -10.157 1.00 44.32 H new ATOM 0 HA3 GLY A 20 0.585 26.233 -10.597 1.00 44.32 H new ATOM 308 N ARG A 21 -0.098 28.744 -9.323 1.00 53.21 N ATOM 309 CA ARG A 21 -0.473 30.152 -9.374 1.00 10.22 C ATOM 310 C ARG A 21 0.402 30.982 -8.439 1.00 21.33 C ATOM 311 O ARG A 21 0.755 32.119 -8.749 1.00 62.01 O ATOM 312 CB ARG A 21 -1.946 30.324 -8.997 1.00 62.14 C ATOM 313 CG ARG A 21 -2.420 31.767 -9.037 1.00 11.44 C ATOM 314 CD ARG A 21 -3.057 32.180 -7.719 1.00 12.40 C ATOM 315 NE ARG A 21 -4.381 31.590 -7.542 1.00 71.23 N ATOM 316 CZ ARG A 21 -5.206 31.917 -6.554 1.00 2.13 C ATOM 317 NH1 ARG A 21 -4.845 32.826 -5.658 1.00 62.40 N ATOM 318 NH2 ARG A 21 -6.395 31.335 -6.460 1.00 2.41 N ATOM 0 H ARG A 21 -0.679 28.175 -8.707 1.00 53.21 H new ATOM 0 HA ARG A 21 -0.322 30.505 -10.394 1.00 10.22 H new ATOM 0 HB2 ARG A 21 -2.558 29.730 -9.676 1.00 62.14 H new ATOM 0 HB3 ARG A 21 -2.105 29.926 -7.995 1.00 62.14 H new ATOM 0 HG2 ARG A 21 -1.577 32.422 -9.256 1.00 11.44 H new ATOM 0 HG3 ARG A 21 -3.140 31.893 -9.846 1.00 11.44 H new ATOM 0 HD2 ARG A 21 -2.412 31.877 -6.894 1.00 12.40 H new ATOM 0 HD3 ARG A 21 -3.136 33.266 -7.679 1.00 12.40 H new ATOM 0 HE ARG A 21 -4.689 30.888 -8.215 1.00 71.23 H new ATOM 0 HH11 ARG A 21 -3.932 33.276 -5.727 1.00 62.40 H new ATOM 0 HH12 ARG A 21 -5.480 33.075 -4.900 1.00 62.40 H new ATOM 0 HH21 ARG A 21 -6.676 30.636 -7.147 1.00 2.41 H new ATOM 0 HH22 ARG A 21 -7.028 31.587 -5.701 1.00 2.41 H new ATOM 332 N ALA A 22 0.748 30.404 -7.293 1.00 13.23 N ATOM 333 CA ALA A 22 1.582 31.089 -6.313 1.00 42.13 C ATOM 334 C ALA A 22 2.063 30.126 -5.233 1.00 11.42 C ATOM 335 O ALA A 22 1.274 29.368 -4.668 1.00 52.05 O ATOM 336 CB ALA A 22 0.820 32.248 -5.689 1.00 11.40 C ATOM 0 H ALA A 22 0.464 29.463 -7.021 1.00 13.23 H new ATOM 0 HA ALA A 22 2.458 31.481 -6.829 1.00 42.13 H new ATOM 0 HB1 ALA A 22 1.455 32.750 -4.959 1.00 11.40 H new ATOM 0 HB2 ALA A 22 0.532 32.955 -6.467 1.00 11.40 H new ATOM 0 HB3 ALA A 22 -0.074 31.871 -5.193 1.00 11.40 H new ATOM 342 N ILE A 23 3.361 30.162 -4.950 1.00 73.12 N ATOM 343 CA ILE A 23 3.945 29.292 -3.937 1.00 4.51 C ATOM 344 C ILE A 23 4.074 30.015 -2.600 1.00 53.12 C ATOM 345 O ILE A 23 3.703 29.480 -1.555 1.00 73.25 O ATOM 346 CB ILE A 23 5.333 28.781 -4.366 1.00 42.25 C ATOM 347 CG1 ILE A 23 5.240 28.057 -5.711 1.00 42.01 C ATOM 348 CG2 ILE A 23 5.911 27.861 -3.302 1.00 25.11 C ATOM 349 CD1 ILE A 23 6.582 27.626 -6.259 1.00 65.41 C ATOM 0 H ILE A 23 4.027 30.784 -5.408 1.00 73.12 H new ATOM 0 HA ILE A 23 3.272 28.442 -3.825 1.00 4.51 H new ATOM 0 HB ILE A 23 6.000 29.636 -4.480 1.00 42.25 H new ATOM 0 HG12 ILE A 23 4.604 27.179 -5.599 1.00 42.01 H new ATOM 0 HG13 ILE A 23 4.755 28.712 -6.434 1.00 42.01 H new ATOM 0 HG21 ILE A 23 6.892 27.508 -3.620 1.00 25.11 H new ATOM 0 HG22 ILE A 23 6.008 28.406 -2.363 1.00 25.11 H new ATOM 0 HG23 ILE A 23 5.248 27.008 -3.159 1.00 25.11 H new ATOM 0 HD11 ILE A 23 6.440 27.120 -7.214 1.00 65.41 H new ATOM 0 HD12 ILE A 23 7.214 28.502 -6.404 1.00 65.41 H new ATOM 0 HD13 ILE A 23 7.061 26.945 -5.555 1.00 65.41 H new ATOM 361 N ARG A 24 4.600 31.235 -2.641 1.00 72.23 N ATOM 362 CA ARG A 24 4.776 32.032 -1.433 1.00 64.23 C ATOM 363 C ARG A 24 3.934 33.303 -1.493 1.00 23.13 C ATOM 364 O ARG A 24 3.378 33.738 -0.485 1.00 14.14 O ATOM 365 CB ARG A 24 6.251 32.393 -1.246 1.00 22.52 C ATOM 366 CG ARG A 24 6.882 31.759 -0.016 1.00 74.14 C ATOM 367 CD ARG A 24 6.940 30.244 -0.138 1.00 50.32 C ATOM 368 NE ARG A 24 6.523 29.580 1.094 1.00 61.44 N ATOM 369 CZ ARG A 24 6.589 28.266 1.278 1.00 22.24 C ATOM 370 NH1 ARG A 24 7.053 27.480 0.316 1.00 4.35 N ATOM 371 NH2 ARG A 24 6.191 27.735 2.428 1.00 51.44 N ATOM 0 H ARG A 24 4.912 31.693 -3.498 1.00 72.23 H new ATOM 0 HA ARG A 24 4.444 31.436 -0.583 1.00 64.23 H new ATOM 0 HB2 ARG A 24 6.807 32.082 -2.130 1.00 22.52 H new ATOM 0 HB3 ARG A 24 6.345 33.477 -1.175 1.00 22.52 H new ATOM 0 HG2 ARG A 24 7.889 32.153 0.122 1.00 74.14 H new ATOM 0 HG3 ARG A 24 6.309 32.032 0.870 1.00 74.14 H new ATOM 0 HD2 ARG A 24 6.299 29.921 -0.959 1.00 50.32 H new ATOM 0 HD3 ARG A 24 7.956 29.939 -0.388 1.00 50.32 H new ATOM 0 HE ARG A 24 6.162 30.156 1.854 1.00 61.44 H new ATOM 0 HH11 ARG A 24 7.361 27.884 -0.569 1.00 4.35 H new ATOM 0 HH12 ARG A 24 7.102 26.472 0.461 1.00 4.35 H new ATOM 0 HH21 ARG A 24 5.834 28.336 3.171 1.00 51.44 H new ATOM 0 HH22 ARG A 24 6.242 26.726 2.569 1.00 51.44 H new ATOM 385 N ARG A 25 3.847 33.893 -2.680 1.00 55.50 N ATOM 386 CA ARG A 25 3.074 35.115 -2.870 1.00 42.34 C ATOM 387 C ARG A 25 1.705 34.805 -3.469 1.00 45.54 C ATOM 388 O ARG A 25 0.982 35.709 -3.888 1.00 75.11 O ATOM 389 CB ARG A 25 3.832 36.087 -3.777 1.00 72.45 C ATOM 390 CG ARG A 25 4.745 37.038 -3.023 1.00 4.34 C ATOM 391 CD ARG A 25 6.167 36.990 -3.560 1.00 60.31 C ATOM 392 NE ARG A 25 6.989 36.015 -2.847 1.00 52.32 N ATOM 393 CZ ARG A 25 8.138 35.541 -3.315 1.00 2.23 C ATOM 394 NH1 ARG A 25 8.599 35.950 -4.489 1.00 5.25 N ATOM 395 NH2 ARG A 25 8.829 34.656 -2.607 1.00 41.52 N ATOM 0 H ARG A 25 4.302 33.545 -3.524 1.00 55.50 H new ATOM 0 HA ARG A 25 2.928 35.578 -1.894 1.00 42.34 H new ATOM 0 HB2 ARG A 25 4.426 35.516 -4.491 1.00 72.45 H new ATOM 0 HB3 ARG A 25 3.113 36.668 -4.354 1.00 72.45 H new ATOM 0 HG2 ARG A 25 4.359 38.054 -3.103 1.00 4.34 H new ATOM 0 HG3 ARG A 25 4.746 36.780 -1.964 1.00 4.34 H new ATOM 0 HD2 ARG A 25 6.146 36.740 -4.621 1.00 60.31 H new ATOM 0 HD3 ARG A 25 6.620 37.978 -3.475 1.00 60.31 H new ATOM 0 HE ARG A 25 6.663 35.680 -1.940 1.00 52.32 H new ATOM 0 HH11 ARG A 25 8.071 36.630 -5.035 1.00 5.25 H new ATOM 0 HH12 ARG A 25 9.482 35.584 -4.846 1.00 5.25 H new ATOM 0 HH21 ARG A 25 8.478 34.340 -1.703 1.00 41.52 H new ATOM 0 HH22 ARG A 25 9.711 34.292 -2.967 1.00 41.52 H new TER 409 ARG A 25