USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 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+ 180:sc= 0 (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) USER MOD Single : A 8 SER OG : rot 73:sc= 0.438 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 2.749 -1.120 -0.823 1.00 44.20 N ATOM 2 CA GLY A 1 1.320 -0.907 -0.955 1.00 1.30 C ATOM 3 C GLY A 1 0.961 -0.145 -2.216 1.00 24.24 C ATOM 4 O GLY A 1 1.347 1.012 -2.381 1.00 22.40 O ATOM 0 H1 GLY A 1 2.942 -1.645 0.054 1.00 44.20 H new ATOM 0 H2 GLY A 1 3.095 -1.667 -1.637 1.00 44.20 H new ATOM 0 H3 GLY A 1 3.235 -0.201 -0.791 1.00 44.20 H new ATOM 0 HA2 GLY A 1 0.811 -1.871 -0.959 1.00 1.30 H new ATOM 0 HA3 GLY A 1 0.956 -0.358 -0.086 1.00 1.30 H new ATOM 8 N ALA A 2 0.222 -0.796 -3.108 1.00 42.10 N ATOM 9 CA ALA A 2 -0.189 -0.173 -4.360 1.00 4.51 C ATOM 10 C ALA A 2 -1.162 0.974 -4.109 1.00 32.02 C ATOM 11 O ALA A 2 -1.204 1.942 -4.868 1.00 11.34 O ATOM 12 CB ALA A 2 -0.815 -1.207 -5.284 1.00 0.42 C ATOM 0 H ALA A 2 -0.104 -1.755 -2.987 1.00 42.10 H new ATOM 0 HA ALA A 2 0.699 0.237 -4.841 1.00 4.51 H new ATOM 0 HB1 ALA A 2 -1.117 -0.727 -6.215 1.00 0.42 H new ATOM 0 HB2 ALA A 2 -0.088 -1.991 -5.499 1.00 0.42 H new ATOM 0 HB3 ALA A 2 -1.689 -1.645 -4.801 1.00 0.42 H new ATOM 18 N TRP A 3 -1.943 0.857 -3.041 1.00 0.41 N ATOM 19 CA TRP A 3 -2.917 1.885 -2.691 1.00 32.22 C ATOM 20 C TRP A 3 -2.243 3.243 -2.534 1.00 51.45 C ATOM 21 O TRP A 3 -2.823 4.278 -2.866 1.00 71.54 O ATOM 22 CB TRP A 3 -3.642 1.510 -1.397 1.00 73.43 C ATOM 23 CG TRP A 3 -2.738 1.459 -0.203 1.00 33.41 C ATOM 24 CD1 TRP A 3 -2.098 0.359 0.294 1.00 15.33 C ATOM 25 CD2 TRP A 3 -2.376 2.554 0.645 1.00 63.13 C ATOM 26 NE1 TRP A 3 -1.360 0.705 1.400 1.00 0.32 N ATOM 27 CE2 TRP A 3 -1.512 2.046 1.635 1.00 15.13 C ATOM 28 CE3 TRP A 3 -2.694 3.914 0.662 1.00 13.43 C ATOM 29 CZ2 TRP A 3 -0.967 2.852 2.631 1.00 32.23 C ATOM 30 CZ3 TRP A 3 -2.153 4.713 1.652 1.00 64.34 C ATOM 31 CH2 TRP A 3 -1.296 4.180 2.625 1.00 53.14 C ATOM 0 H TRP A 3 -1.921 0.062 -2.403 1.00 0.41 H new ATOM 0 HA TRP A 3 -3.644 1.952 -3.501 1.00 32.22 H new ATOM 0 HB2 TRP A 3 -4.436 2.233 -1.212 1.00 73.43 H new ATOM 0 HB3 TRP A 3 -4.119 0.538 -1.525 1.00 73.43 H new ATOM 0 HD1 TRP A 3 -2.163 -0.636 -0.121 1.00 15.33 H new ATOM 0 HE1 TRP A 3 -0.791 0.067 1.956 1.00 0.32 H new ATOM 0 HE3 TRP A 3 -3.351 4.334 -0.085 1.00 13.43 H new ATOM 0 HZ2 TRP A 3 -0.307 2.443 3.382 1.00 32.23 H new ATOM 0 HZ3 TRP A 3 -2.395 5.765 1.676 1.00 64.34 H new ATOM 0 HH2 TRP A 3 -0.888 4.830 3.384 1.00 53.14 H new ATOM 42 N LYS A 4 -1.015 3.235 -2.027 1.00 70.04 N ATOM 43 CA LYS A 4 -0.260 4.467 -1.828 1.00 74.43 C ATOM 44 C LYS A 4 0.147 5.077 -3.165 1.00 42.13 C ATOM 45 O LYS A 4 0.333 6.288 -3.274 1.00 55.42 O ATOM 46 CB LYS A 4 0.983 4.195 -0.979 1.00 44.30 C ATOM 47 CG LYS A 4 1.924 5.384 -0.881 1.00 62.33 C ATOM 48 CD LYS A 4 2.754 5.335 0.391 1.00 60.23 C ATOM 49 CE LYS A 4 2.550 6.582 1.238 1.00 70.35 C ATOM 50 NZ LYS A 4 3.481 6.622 2.399 1.00 33.43 N ATOM 0 H LYS A 4 -0.521 2.388 -1.746 1.00 70.04 H new ATOM 0 HA LYS A 4 -0.901 5.177 -1.305 1.00 74.43 H new ATOM 0 HB2 LYS A 4 0.671 3.905 0.024 1.00 44.30 H new ATOM 0 HB3 LYS A 4 1.524 3.348 -1.402 1.00 44.30 H new ATOM 0 HG2 LYS A 4 2.585 5.398 -1.748 1.00 62.33 H new ATOM 0 HG3 LYS A 4 1.347 6.309 -0.905 1.00 62.33 H new ATOM 0 HD2 LYS A 4 2.483 4.452 0.970 1.00 60.23 H new ATOM 0 HD3 LYS A 4 3.809 5.236 0.135 1.00 60.23 H new ATOM 0 HE2 LYS A 4 2.700 7.468 0.622 1.00 70.35 H new ATOM 0 HE3 LYS A 4 1.521 6.613 1.596 1.00 70.35 H new ATOM 0 HZ1 LYS A 4 3.310 7.487 2.951 1.00 33.43 H new ATOM 0 HZ2 LYS A 4 3.321 5.789 3.001 1.00 33.43 H new ATOM 0 HZ3 LYS A 4 4.463 6.618 2.057 1.00 33.43 H new ATOM 64 N ASN A 5 0.284 4.230 -4.180 1.00 54.15 N ATOM 65 CA ASN A 5 0.668 4.687 -5.511 1.00 4.31 C ATOM 66 C ASN A 5 -0.303 5.745 -6.025 1.00 12.54 C ATOM 67 O ASN A 5 0.108 6.762 -6.585 1.00 22.31 O ATOM 68 CB ASN A 5 0.716 3.508 -6.484 1.00 65.41 C ATOM 69 CG ASN A 5 1.939 3.547 -7.381 1.00 10.24 C ATOM 70 OD1 ASN A 5 3.056 3.277 -6.938 1.00 53.15 O ATOM 71 ND2 ASN A 5 1.732 3.885 -8.648 1.00 3.50 N ATOM 0 H ASN A 5 0.135 3.224 -4.106 1.00 54.15 H new ATOM 0 HA ASN A 5 1.660 5.133 -5.442 1.00 4.31 H new ATOM 0 HB2 ASN A 5 0.712 2.575 -5.920 1.00 65.41 H new ATOM 0 HB3 ASN A 5 -0.183 3.512 -7.100 1.00 65.41 H new ATOM 0 HD21 ASN A 5 2.516 3.929 -9.299 1.00 3.50 H new ATOM 0 HD22 ASN A 5 0.789 4.101 -8.971 1.00 3.50 H new ATOM 78 N PHE A 6 -1.594 5.500 -5.829 1.00 55.00 N ATOM 79 CA PHE A 6 -2.625 6.431 -6.273 1.00 14.15 C ATOM 80 C PHE A 6 -2.464 7.787 -5.591 1.00 23.32 C ATOM 81 O PHE A 6 -2.454 8.827 -6.249 1.00 30.11 O ATOM 82 CB PHE A 6 -4.016 5.863 -5.980 1.00 3.11 C ATOM 83 CG PHE A 6 -5.123 6.599 -6.679 1.00 31.14 C ATOM 84 CD1 PHE A 6 -5.517 7.856 -6.249 1.00 25.12 C ATOM 85 CD2 PHE A 6 -5.771 6.033 -7.765 1.00 11.22 C ATOM 86 CE1 PHE A 6 -6.535 8.536 -6.890 1.00 10.03 C ATOM 87 CE2 PHE A 6 -6.790 6.709 -8.410 1.00 21.51 C ATOM 88 CZ PHE A 6 -7.173 7.961 -7.971 1.00 71.11 C ATOM 0 H PHE A 6 -1.951 4.665 -5.366 1.00 55.00 H new ATOM 0 HA PHE A 6 -2.515 6.569 -7.349 1.00 14.15 H new ATOM 0 HB2 PHE A 6 -4.042 4.815 -6.278 1.00 3.11 H new ATOM 0 HB3 PHE A 6 -4.193 5.893 -4.905 1.00 3.11 H new ATOM 0 HD1 PHE A 6 -5.023 8.310 -5.403 1.00 25.12 H new ATOM 0 HD2 PHE A 6 -5.477 5.053 -8.111 1.00 11.22 H new ATOM 0 HE1 PHE A 6 -6.831 9.516 -6.546 1.00 10.03 H new ATOM 0 HE2 PHE A 6 -7.286 6.258 -9.257 1.00 21.51 H new ATOM 0 HZ PHE A 6 -7.970 8.490 -8.472 1.00 71.11 H new ATOM 98 N TRP A 7 -2.338 7.766 -4.269 1.00 22.31 N ATOM 99 CA TRP A 7 -2.177 8.993 -3.497 1.00 72.21 C ATOM 100 C TRP A 7 -1.002 9.813 -4.017 1.00 42.00 C ATOM 101 O TRP A 7 -1.116 11.023 -4.215 1.00 33.43 O ATOM 102 CB TRP A 7 -1.972 8.666 -2.017 1.00 63.52 C ATOM 103 CG TRP A 7 -3.178 8.054 -1.371 1.00 10.41 C ATOM 104 CD1 TRP A 7 -3.228 6.882 -0.672 1.00 0.21 C ATOM 105 CD2 TRP A 7 -4.508 8.584 -1.366 1.00 73.20 C ATOM 106 NE1 TRP A 7 -4.509 6.651 -0.233 1.00 13.03 N ATOM 107 CE2 TRP A 7 -5.313 7.681 -0.645 1.00 34.44 C ATOM 108 CE3 TRP A 7 -5.097 9.734 -1.899 1.00 33.43 C ATOM 109 CZ2 TRP A 7 -6.675 7.893 -0.445 1.00 61.03 C ATOM 110 CZ3 TRP A 7 -6.449 9.943 -1.700 1.00 63.33 C ATOM 111 CH2 TRP A 7 -7.225 9.027 -0.978 1.00 73.22 C ATOM 0 H TRP A 7 -2.344 6.913 -3.709 1.00 22.31 H new ATOM 0 HA TRP A 7 -3.086 9.584 -3.608 1.00 72.21 H new ATOM 0 HB2 TRP A 7 -1.129 7.982 -1.917 1.00 63.52 H new ATOM 0 HB3 TRP A 7 -1.707 9.579 -1.484 1.00 63.52 H new ATOM 0 HD1 TRP A 7 -2.385 6.232 -0.491 1.00 0.21 H new ATOM 0 HE1 TRP A 7 -4.812 5.844 0.311 1.00 13.03 H new ATOM 0 HE3 TRP A 7 -4.507 10.446 -2.456 1.00 33.43 H new ATOM 0 HZ2 TRP A 7 -7.275 7.188 0.111 1.00 61.03 H new ATOM 0 HZ3 TRP A 7 -6.915 10.828 -2.108 1.00 63.33 H new ATOM 0 HH2 TRP A 7 -8.279 9.220 -0.839 1.00 73.22 H new ATOM 122 N SER A 8 0.128 9.147 -4.237 1.00 14.51 N ATOM 123 CA SER A 8 1.325 9.817 -4.731 1.00 24.41 C ATOM 124 C SER A 8 1.024 10.600 -6.005 1.00 32.11 C ATOM 125 O SER A 8 1.581 11.674 -6.233 1.00 72.41 O ATOM 126 CB SER A 8 2.433 8.795 -4.997 1.00 12.11 C ATOM 127 OG SER A 8 2.380 7.731 -4.062 1.00 45.22 O ATOM 0 H SER A 8 0.239 8.145 -4.081 1.00 14.51 H new ATOM 0 HA SER A 8 1.661 10.517 -3.966 1.00 24.41 H new ATOM 0 HB2 SER A 8 2.333 8.400 -6.008 1.00 12.11 H new ATOM 0 HB3 SER A 8 3.405 9.285 -4.941 1.00 12.11 H new ATOM 0 HG SER A 8 1.613 7.155 -4.265 1.00 45.22 H new ATOM 133 N SER A 9 0.138 10.054 -6.832 1.00 12.11 N ATOM 134 CA SER A 9 -0.236 10.699 -8.085 1.00 71.33 C ATOM 135 C SER A 9 -0.972 12.009 -7.824 1.00 1.43 C ATOM 136 O SER A 9 -0.605 13.058 -8.356 1.00 2.04 O ATOM 137 CB SER A 9 -1.115 9.766 -8.921 1.00 25.40 C ATOM 138 OG SER A 9 -0.917 9.984 -10.307 1.00 5.30 O ATOM 0 H SER A 9 -0.334 9.167 -6.657 1.00 12.11 H new ATOM 0 HA SER A 9 0.677 10.919 -8.638 1.00 71.33 H new ATOM 0 HB2 SER A 9 -0.885 8.729 -8.676 1.00 25.40 H new ATOM 0 HB3 SER A 9 -2.163 9.928 -8.670 1.00 25.40 H new ATOM 0 HG SER A 9 -1.489 9.374 -10.819 1.00 5.30 H new ATOM 144 N LEU A 10 -2.013 11.942 -7.001 1.00 3.00 N ATOM 145 CA LEU A 10 -2.802 13.123 -6.667 1.00 61.33 C ATOM 146 C LEU A 10 -1.909 14.246 -6.150 1.00 31.03 C ATOM 147 O LEU A 10 -2.138 15.419 -6.443 1.00 14.52 O ATOM 148 CB LEU A 10 -3.861 12.773 -5.620 1.00 5.52 C ATOM 149 CG LEU A 10 -4.710 11.536 -5.911 1.00 22.43 C ATOM 150 CD1 LEU A 10 -5.730 11.317 -4.805 1.00 33.53 C ATOM 151 CD2 LEU A 10 -5.402 11.669 -7.259 1.00 73.12 C ATOM 0 H LEU A 10 -2.330 11.082 -6.553 1.00 3.00 H new ATOM 0 HA LEU A 10 -3.298 13.468 -7.574 1.00 61.33 H new ATOM 0 HB2 LEU A 10 -3.362 12.629 -4.662 1.00 5.52 H new ATOM 0 HB3 LEU A 10 -4.528 13.628 -5.507 1.00 5.52 H new ATOM 0 HG LEU A 10 -4.052 10.668 -5.947 1.00 22.43 H new ATOM 0 HD11 LEU A 10 -6.325 10.432 -5.029 1.00 33.53 H new ATOM 0 HD12 LEU A 10 -5.213 11.176 -3.856 1.00 33.53 H new ATOM 0 HD13 LEU A 10 -6.384 12.186 -4.736 1.00 33.53 H new ATOM 0 HD21 LEU A 10 -6.002 10.779 -7.449 1.00 73.12 H new ATOM 0 HD22 LEU A 10 -6.048 12.547 -7.251 1.00 73.12 H new ATOM 0 HD23 LEU A 10 -4.653 11.776 -8.044 1.00 73.12 H new ATOM 163 N ARG A 11 -0.890 13.878 -5.381 1.00 22.15 N ATOM 164 CA ARG A 11 0.038 14.854 -4.823 1.00 43.41 C ATOM 165 C ARG A 11 0.590 15.766 -5.916 1.00 34.23 C ATOM 166 O ARG A 11 0.518 16.991 -5.813 1.00 30.44 O ATOM 167 CB ARG A 11 1.189 14.145 -4.107 1.00 41.00 C ATOM 168 CG ARG A 11 0.747 13.329 -2.903 1.00 52.51 C ATOM 169 CD ARG A 11 1.842 13.250 -1.851 1.00 64.44 C ATOM 170 NE ARG A 11 3.133 12.887 -2.432 1.00 35.44 N ATOM 171 CZ ARG A 11 4.272 12.889 -1.749 1.00 20.32 C ATOM 172 NH1 ARG A 11 4.281 13.233 -0.468 1.00 72.54 N ATOM 173 NH2 ARG A 11 5.406 12.546 -2.347 1.00 32.22 N ATOM 0 H ARG A 11 -0.686 12.911 -5.130 1.00 22.15 H new ATOM 0 HA ARG A 11 -0.507 15.465 -4.103 1.00 43.41 H new ATOM 0 HB2 ARG A 11 1.696 13.488 -4.814 1.00 41.00 H new ATOM 0 HB3 ARG A 11 1.918 14.888 -3.784 1.00 41.00 H new ATOM 0 HG2 ARG A 11 -0.146 13.776 -2.467 1.00 52.51 H new ATOM 0 HG3 ARG A 11 0.476 12.323 -3.224 1.00 52.51 H new ATOM 0 HD2 ARG A 11 1.929 14.212 -1.345 1.00 64.44 H new ATOM 0 HD3 ARG A 11 1.566 12.516 -1.094 1.00 64.44 H new ATOM 0 HE ARG A 11 3.161 12.618 -3.415 1.00 35.44 H new ATOM 0 HH11 ARG A 11 3.411 13.497 -0.005 1.00 72.54 H new ATOM 0 HH12 ARG A 11 5.157 13.233 0.054 1.00 72.54 H new ATOM 0 HH21 ARG A 11 5.403 12.281 -3.332 1.00 32.22 H new ATOM 0 HH22 ARG A 11 6.280 12.548 -1.822 1.00 32.22 H new ATOM 187 N LYS A 12 1.140 15.160 -6.962 1.00 64.01 N ATOM 188 CA LYS A 12 1.704 15.915 -8.075 1.00 12.21 C ATOM 189 C LYS A 12 0.664 16.856 -8.676 1.00 21.23 C ATOM 190 O LYS A 12 0.974 17.990 -9.037 1.00 2.45 O ATOM 191 CB LYS A 12 2.228 14.962 -9.152 1.00 14.24 C ATOM 192 CG LYS A 12 3.725 14.721 -9.074 1.00 43.44 C ATOM 193 CD LYS A 12 4.135 14.192 -7.710 1.00 63.24 C ATOM 194 CE LYS A 12 4.676 15.301 -6.821 1.00 55.21 C ATOM 195 NZ LYS A 12 5.955 14.913 -6.166 1.00 2.12 N ATOM 0 H LYS A 12 1.207 14.147 -7.063 1.00 64.01 H new ATOM 0 HA LYS A 12 2.532 16.512 -7.694 1.00 12.21 H new ATOM 0 HB2 LYS A 12 1.710 14.007 -9.064 1.00 14.24 H new ATOM 0 HB3 LYS A 12 1.984 15.368 -10.134 1.00 14.24 H new ATOM 0 HG2 LYS A 12 4.020 14.009 -9.845 1.00 43.44 H new ATOM 0 HG3 LYS A 12 4.255 15.651 -9.279 1.00 43.44 H new ATOM 0 HD2 LYS A 12 3.277 13.724 -7.228 1.00 63.24 H new ATOM 0 HD3 LYS A 12 4.894 13.419 -7.832 1.00 63.24 H new ATOM 0 HE2 LYS A 12 4.831 16.201 -7.417 1.00 55.21 H new ATOM 0 HE3 LYS A 12 3.938 15.548 -6.058 1.00 55.21 H new ATOM 0 HZ1 LYS A 12 6.291 15.696 -5.569 1.00 2.12 H new ATOM 0 HZ2 LYS A 12 5.802 14.070 -5.577 1.00 2.12 H new ATOM 0 HZ3 LYS A 12 6.668 14.702 -6.894 1.00 2.12 H new ATOM 209 N GLY A 13 -0.572 16.377 -8.779 1.00 21.51 N ATOM 210 CA GLY A 13 -1.638 17.188 -9.335 1.00 53.52 C ATOM 211 C GLY A 13 -1.866 18.464 -8.549 1.00 12.21 C ATOM 212 O GLY A 13 -1.876 19.558 -9.115 1.00 33.51 O ATOM 0 H GLY A 13 -0.854 15.441 -8.487 1.00 21.51 H new ATOM 0 HA2 GLY A 13 -1.398 17.439 -10.368 1.00 53.52 H new ATOM 0 HA3 GLY A 13 -2.560 16.607 -9.354 1.00 53.52 H new ATOM 216 N PHE A 14 -2.051 18.326 -7.240 1.00 73.33 N ATOM 217 CA PHE A 14 -2.283 19.476 -6.375 1.00 11.40 C ATOM 218 C PHE A 14 -1.035 20.349 -6.284 1.00 64.12 C ATOM 219 O PHE A 14 -1.124 21.559 -6.077 1.00 5.31 O ATOM 220 CB PHE A 14 -2.699 19.014 -4.977 1.00 1.32 C ATOM 221 CG PHE A 14 -2.797 20.134 -3.980 1.00 73.31 C ATOM 222 CD1 PHE A 14 -3.648 21.205 -4.203 1.00 64.22 C ATOM 223 CD2 PHE A 14 -2.040 20.115 -2.820 1.00 32.50 C ATOM 224 CE1 PHE A 14 -3.739 22.236 -3.288 1.00 53.31 C ATOM 225 CE2 PHE A 14 -2.128 21.143 -1.901 1.00 10.21 C ATOM 226 CZ PHE A 14 -2.980 22.205 -2.135 1.00 24.01 C ATOM 0 H PHE A 14 -2.045 17.429 -6.755 1.00 73.33 H new ATOM 0 HA PHE A 14 -3.088 20.068 -6.809 1.00 11.40 H new ATOM 0 HB2 PHE A 14 -3.663 18.510 -5.042 1.00 1.32 H new ATOM 0 HB3 PHE A 14 -1.979 18.279 -4.617 1.00 1.32 H new ATOM 0 HD1 PHE A 14 -4.246 21.234 -5.102 1.00 64.22 H new ATOM 0 HD2 PHE A 14 -1.373 19.287 -2.632 1.00 32.50 H new ATOM 0 HE1 PHE A 14 -4.404 23.066 -3.475 1.00 53.31 H new ATOM 0 HE2 PHE A 14 -1.532 21.116 -1.001 1.00 10.21 H new ATOM 0 HZ PHE A 14 -3.052 23.009 -1.418 1.00 24.01 H new ATOM 236 N TYR A 15 0.128 19.725 -6.440 1.00 51.42 N ATOM 237 CA TYR A 15 1.395 20.443 -6.373 1.00 2.30 C ATOM 238 C TYR A 15 1.485 21.494 -7.475 1.00 42.22 C ATOM 239 O TYR A 15 2.120 22.535 -7.306 1.00 3.23 O ATOM 240 CB TYR A 15 2.566 19.466 -6.488 1.00 71.43 C ATOM 241 CG TYR A 15 3.728 19.802 -5.581 1.00 14.30 C ATOM 242 CD1 TYR A 15 4.408 21.007 -5.708 1.00 61.24 C ATOM 243 CD2 TYR A 15 4.144 18.916 -4.595 1.00 60.22 C ATOM 244 CE1 TYR A 15 5.470 21.318 -4.882 1.00 65.11 C ATOM 245 CE2 TYR A 15 5.204 19.219 -3.763 1.00 44.24 C ATOM 246 CZ TYR A 15 5.865 20.421 -3.911 1.00 53.10 C ATOM 247 OH TYR A 15 6.922 20.728 -3.085 1.00 14.00 O ATOM 0 H TYR A 15 0.219 18.724 -6.614 1.00 51.42 H new ATOM 0 HA TYR A 15 1.446 20.949 -5.409 1.00 2.30 H new ATOM 0 HB2 TYR A 15 2.214 18.461 -6.255 1.00 71.43 H new ATOM 0 HB3 TYR A 15 2.915 19.450 -7.521 1.00 71.43 H new ATOM 0 HD1 TYR A 15 4.101 21.713 -6.466 1.00 61.24 H new ATOM 0 HD2 TYR A 15 3.629 17.974 -4.477 1.00 60.22 H new ATOM 0 HE1 TYR A 15 5.989 22.258 -4.995 1.00 65.11 H new ATOM 0 HE2 TYR A 15 5.514 18.519 -3.001 1.00 44.24 H new ATOM 0 HH TYR A 15 7.071 19.991 -2.456 1.00 14.00 H new ATOM 257 N ASP A 16 0.844 21.214 -8.604 1.00 63.35 N ATOM 258 CA ASP A 16 0.849 22.134 -9.735 1.00 42.35 C ATOM 259 C ASP A 16 -0.530 22.753 -9.938 1.00 52.34 C ATOM 260 O ASP A 16 -0.882 23.162 -11.044 1.00 70.53 O ATOM 261 CB ASP A 16 1.289 21.410 -11.009 1.00 20.45 C ATOM 262 CG ASP A 16 2.259 22.230 -11.836 1.00 20.21 C ATOM 263 OD1 ASP A 16 2.231 23.473 -11.723 1.00 73.00 O ATOM 264 OD2 ASP A 16 3.046 21.629 -12.597 1.00 70.42 O ATOM 0 H ASP A 16 0.314 20.357 -8.760 1.00 63.35 H new ATOM 0 HA ASP A 16 1.558 22.933 -9.518 1.00 42.35 H new ATOM 0 HB2 ASP A 16 1.756 20.462 -10.742 1.00 20.45 H new ATOM 0 HB3 ASP A 16 0.411 21.175 -11.611 1.00 20.45 H new ATOM 269 N GLY A 17 -1.308 22.818 -8.862 1.00 54.41 N ATOM 270 CA GLY A 17 -2.641 23.387 -8.944 1.00 1.55 C ATOM 271 C GLY A 17 -2.787 24.644 -8.108 1.00 62.21 C ATOM 272 O GLY A 17 -3.041 25.724 -8.640 1.00 64.00 O ATOM 0 H GLY A 17 -1.039 22.487 -7.935 1.00 54.41 H new ATOM 0 HA2 GLY A 17 -2.871 23.617 -9.984 1.00 1.55 H new ATOM 0 HA3 GLY A 17 -3.370 22.647 -8.613 1.00 1.55 H new ATOM 276 N GLU A 18 -2.628 24.502 -6.796 1.00 4.01 N ATOM 277 CA GLU A 18 -2.746 25.635 -5.886 1.00 10.22 C ATOM 278 C GLU A 18 -1.390 26.299 -5.664 1.00 61.11 C ATOM 279 O GLU A 18 -1.248 27.511 -5.819 1.00 43.43 O ATOM 280 CB GLU A 18 -3.330 25.183 -4.546 1.00 22.32 C ATOM 281 CG GLU A 18 -3.528 26.317 -3.554 1.00 71.13 C ATOM 282 CD GLU A 18 -4.917 26.323 -2.945 1.00 42.33 C ATOM 283 OE1 GLU A 18 -5.901 26.244 -3.710 1.00 1.42 O ATOM 284 OE2 GLU A 18 -5.019 26.407 -1.703 1.00 41.13 O ATOM 0 H GLU A 18 -2.417 23.614 -6.340 1.00 4.01 H new ATOM 0 HA GLU A 18 -3.418 26.364 -6.340 1.00 10.22 H new ATOM 0 HB2 GLU A 18 -4.289 24.695 -4.723 1.00 22.32 H new ATOM 0 HB3 GLU A 18 -2.669 24.437 -4.105 1.00 22.32 H new ATOM 0 HG2 GLU A 18 -2.787 26.233 -2.759 1.00 71.13 H new ATOM 0 HG3 GLU A 18 -3.351 27.269 -4.055 1.00 71.13 H new ATOM 291 N ALA A 19 -0.397 25.495 -5.300 1.00 23.34 N ATOM 292 CA ALA A 19 0.948 26.003 -5.058 1.00 30.42 C ATOM 293 C ALA A 19 1.541 26.611 -6.324 1.00 61.11 C ATOM 294 O ALA A 19 2.423 27.467 -6.259 1.00 74.45 O ATOM 295 CB ALA A 19 1.845 24.892 -4.533 1.00 65.42 C ATOM 0 H ALA A 19 -0.498 24.489 -5.166 1.00 23.34 H new ATOM 0 HA ALA A 19 0.883 26.789 -4.305 1.00 30.42 H new ATOM 0 HB1 ALA A 19 2.846 25.285 -4.357 1.00 65.42 H new ATOM 0 HB2 ALA A 19 1.437 24.506 -3.599 1.00 65.42 H new ATOM 0 HB3 ALA A 19 1.895 24.088 -5.267 1.00 65.42 H new ATOM 301 N GLY A 20 1.052 26.162 -7.476 1.00 55.32 N ATOM 302 CA GLY A 20 1.546 26.673 -8.741 1.00 51.24 C ATOM 303 C GLY A 20 1.366 28.173 -8.871 1.00 62.32 C ATOM 304 O GLY A 20 2.182 28.851 -9.495 1.00 64.34 O ATOM 0 H GLY A 20 0.323 25.453 -7.556 1.00 55.32 H new ATOM 0 HA2 GLY A 20 2.603 26.427 -8.841 1.00 51.24 H new ATOM 0 HA3 GLY A 20 1.025 26.175 -9.559 1.00 51.24 H new ATOM 308 N ARG A 21 0.294 28.692 -8.282 1.00 21.23 N ATOM 309 CA ARG A 21 0.008 30.120 -8.337 1.00 43.30 C ATOM 310 C ARG A 21 0.762 30.868 -7.241 1.00 42.44 C ATOM 311 O ARG A 21 1.117 32.035 -7.404 1.00 42.32 O ATOM 312 CB ARG A 21 -1.495 30.367 -8.196 1.00 42.24 C ATOM 313 CG ARG A 21 -1.864 31.839 -8.102 1.00 72.41 C ATOM 314 CD ARG A 21 -1.433 32.602 -9.345 1.00 34.21 C ATOM 315 NE ARG A 21 -2.136 32.143 -10.540 1.00 72.10 N ATOM 316 CZ ARG A 21 -3.409 32.424 -10.798 1.00 4.21 C ATOM 317 NH1 ARG A 21 -4.114 33.159 -9.949 1.00 44.30 N ATOM 318 NH2 ARG A 21 -3.978 31.970 -11.907 1.00 51.41 N ATOM 0 H ARG A 21 -0.391 28.145 -7.761 1.00 21.23 H new ATOM 0 HA ARG A 21 0.342 30.495 -9.305 1.00 43.30 H new ATOM 0 HB2 ARG A 21 -2.009 29.926 -9.050 1.00 42.24 H new ATOM 0 HB3 ARG A 21 -1.857 29.853 -7.306 1.00 42.24 H new ATOM 0 HG2 ARG A 21 -2.941 31.937 -7.969 1.00 72.41 H new ATOM 0 HG3 ARG A 21 -1.393 32.278 -7.223 1.00 72.41 H new ATOM 0 HD2 ARG A 21 -1.620 33.666 -9.200 1.00 34.21 H new ATOM 0 HD3 ARG A 21 -0.359 32.484 -9.489 1.00 34.21 H new ATOM 0 HE ARG A 21 -1.622 31.576 -11.214 1.00 72.10 H new ATOM 0 HH11 ARG A 21 -3.679 33.510 -9.096 1.00 44.30 H new ATOM 0 HH12 ARG A 21 -5.091 33.373 -10.149 1.00 44.30 H new ATOM 0 HH21 ARG A 21 -3.438 31.405 -12.562 1.00 51.41 H new ATOM 0 HH22 ARG A 21 -4.955 32.186 -12.104 1.00 51.41 H new ATOM 332 N ALA A 22 1.002 30.188 -6.125 1.00 44.12 N ATOM 333 CA ALA A 22 1.715 30.787 -5.004 1.00 11.33 C ATOM 334 C ALA A 22 2.381 29.719 -4.142 1.00 55.34 C ATOM 335 O ALA A 22 1.718 28.810 -3.643 1.00 73.30 O ATOM 336 CB ALA A 22 0.765 31.629 -4.164 1.00 63.11 C ATOM 0 H ALA A 22 0.713 29.222 -5.973 1.00 44.12 H new ATOM 0 HA ALA A 22 2.497 31.432 -5.406 1.00 11.33 H new ATOM 0 HB1 ALA A 22 1.311 32.071 -3.330 1.00 63.11 H new ATOM 0 HB2 ALA A 22 0.340 32.422 -4.780 1.00 63.11 H new ATOM 0 HB3 ALA A 22 -0.037 30.999 -3.780 1.00 63.11 H new ATOM 342 N ILE A 23 3.693 29.836 -3.973 1.00 63.34 N ATOM 343 CA ILE A 23 4.447 28.880 -3.172 1.00 25.10 C ATOM 344 C ILE A 23 4.890 29.499 -1.851 1.00 22.25 C ATOM 345 O ILE A 23 4.814 28.863 -0.799 1.00 71.12 O ATOM 346 CB ILE A 23 5.688 28.367 -3.927 1.00 1.30 C ATOM 347 CG1 ILE A 23 5.287 27.814 -5.296 1.00 35.23 C ATOM 348 CG2 ILE A 23 6.404 27.303 -3.109 1.00 10.24 C ATOM 349 CD1 ILE A 23 6.463 27.372 -6.138 1.00 10.12 C ATOM 0 H ILE A 23 4.256 30.583 -4.380 1.00 63.34 H new ATOM 0 HA ILE A 23 3.781 28.041 -2.973 1.00 25.10 H new ATOM 0 HB ILE A 23 6.372 29.202 -4.080 1.00 1.30 H new ATOM 0 HG12 ILE A 23 4.614 26.968 -5.154 1.00 35.23 H new ATOM 0 HG13 ILE A 23 4.729 28.578 -5.838 1.00 35.23 H new ATOM 0 HG21 ILE A 23 7.278 26.951 -3.656 1.00 10.24 H new ATOM 0 HG22 ILE A 23 6.719 27.728 -2.156 1.00 10.24 H new ATOM 0 HG23 ILE A 23 5.728 26.467 -2.928 1.00 10.24 H new ATOM 0 HD11 ILE A 23 6.103 26.991 -7.094 1.00 10.12 H new ATOM 0 HD12 ILE A 23 7.126 28.220 -6.311 1.00 10.12 H new ATOM 0 HD13 ILE A 23 7.009 26.586 -5.617 1.00 10.12 H new ATOM 361 N ARG A 24 5.351 30.744 -1.912 1.00 24.34 N ATOM 362 CA ARG A 24 5.806 31.449 -0.720 1.00 12.54 C ATOM 363 C ARG A 24 4.991 32.720 -0.496 1.00 51.14 C ATOM 364 O ARG A 24 5.495 33.706 0.042 1.00 33.24 O ATOM 365 CB ARG A 24 7.290 31.798 -0.842 1.00 63.11 C ATOM 366 CG ARG A 24 8.208 30.588 -0.771 1.00 13.13 C ATOM 367 CD ARG A 24 8.547 30.064 -2.157 1.00 63.12 C ATOM 368 NE ARG A 24 9.925 30.368 -2.535 1.00 31.21 N ATOM 369 CZ ARG A 24 10.379 30.291 -3.781 1.00 2.51 C ATOM 370 NH1 ARG A 24 9.569 29.923 -4.764 1.00 3.51 N ATOM 371 NH2 ARG A 24 11.646 30.584 -4.046 1.00 1.15 N ATOM 0 H ARG A 24 5.419 31.285 -2.774 1.00 24.34 H new ATOM 0 HA ARG A 24 5.664 30.790 0.137 1.00 12.54 H new ATOM 0 HB2 ARG A 24 7.457 32.315 -1.787 1.00 63.11 H new ATOM 0 HB3 ARG A 24 7.558 32.494 -0.047 1.00 63.11 H new ATOM 0 HG2 ARG A 24 9.126 30.856 -0.248 1.00 13.13 H new ATOM 0 HG3 ARG A 24 7.729 29.800 -0.190 1.00 13.13 H new ATOM 0 HD2 ARG A 24 8.393 28.985 -2.184 1.00 63.12 H new ATOM 0 HD3 ARG A 24 7.866 30.502 -2.887 1.00 63.12 H new ATOM 0 HE ARG A 24 10.574 30.655 -1.802 1.00 31.21 H new ATOM 0 HH11 ARG A 24 8.594 29.698 -4.565 1.00 3.51 H new ATOM 0 HH12 ARG A 24 9.921 29.865 -5.720 1.00 3.51 H new ATOM 0 HH21 ARG A 24 12.272 30.869 -3.293 1.00 1.15 H new ATOM 0 HH22 ARG A 24 11.994 30.525 -5.003 1.00 1.15 H new ATOM 385 N ARG A 25 3.730 32.689 -0.915 1.00 12.34 N ATOM 386 CA ARG A 25 2.846 33.839 -0.762 1.00 71.40 C ATOM 387 C ARG A 25 1.438 33.394 -0.378 1.00 55.23 C ATOM 388 O ARG A 25 0.686 34.147 0.242 1.00 60.23 O ATOM 389 CB ARG A 25 2.801 34.650 -2.058 1.00 72.12 C ATOM 390 CG ARG A 25 4.137 35.266 -2.438 1.00 65.31 C ATOM 391 CD ARG A 25 4.092 35.881 -3.828 1.00 4.10 C ATOM 392 NE ARG A 25 3.183 37.022 -3.892 1.00 2.30 N ATOM 393 CZ ARG A 25 3.098 37.836 -4.938 1.00 50.23 C ATOM 394 NH1 ARG A 25 3.863 37.635 -6.003 1.00 13.44 N ATOM 395 NH2 ARG A 25 2.246 38.853 -4.922 1.00 10.35 N ATOM 0 H ARG A 25 3.298 31.881 -1.363 1.00 12.34 H new ATOM 0 HA ARG A 25 3.241 34.466 0.037 1.00 71.40 H new ATOM 0 HB2 ARG A 25 2.465 34.004 -2.869 1.00 72.12 H new ATOM 0 HB3 ARG A 25 2.061 35.444 -1.954 1.00 72.12 H new ATOM 0 HG2 ARG A 25 4.407 36.030 -1.709 1.00 65.31 H new ATOM 0 HG3 ARG A 25 4.914 34.503 -2.402 1.00 65.31 H new ATOM 0 HD2 ARG A 25 5.094 36.199 -4.116 1.00 4.10 H new ATOM 0 HD3 ARG A 25 3.777 35.126 -4.549 1.00 4.10 H new ATOM 0 HE ARG A 25 2.580 37.204 -3.089 1.00 2.30 H new ATOM 0 HH11 ARG A 25 4.519 36.854 -6.020 1.00 13.44 H new ATOM 0 HH12 ARG A 25 3.796 38.262 -6.805 1.00 13.44 H new ATOM 0 HH21 ARG A 25 1.655 39.011 -4.106 1.00 10.35 H new ATOM 0 HH22 ARG A 25 2.182 39.477 -5.726 1.00 10.35 H new TER 409 ARG A 25