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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 3.998 -0.998 -1.198 1.00 21.33 N ATOM 2 CA GLY A 1 2.598 -1.375 -1.149 1.00 34.23 C ATOM 3 C GLY A 1 1.891 -1.152 -2.471 1.00 35.12 C ATOM 4 O GLY A 1 2.223 -1.782 -3.474 1.00 61.12 O ATOM 0 H1 GLY A 1 4.436 -1.169 -0.271 1.00 21.33 H new ATOM 0 H2 GLY A 1 4.485 -1.565 -1.921 1.00 21.33 H new ATOM 0 H3 GLY A 1 4.078 0.011 -1.437 1.00 21.33 H new ATOM 0 HA2 GLY A 1 2.517 -2.426 -0.870 1.00 34.23 H new ATOM 0 HA3 GLY A 1 2.097 -0.799 -0.371 1.00 34.23 H new ATOM 8 N ALA A 2 0.911 -0.254 -2.472 1.00 50.00 N ATOM 9 CA ALA A 2 0.155 0.051 -3.681 1.00 24.33 C ATOM 10 C ALA A 2 -0.878 1.142 -3.422 1.00 32.53 C ATOM 11 O ALA A 2 -1.151 1.970 -4.290 1.00 61.15 O ATOM 12 CB ALA A 2 -0.521 -1.205 -4.211 1.00 11.13 C ATOM 0 H ALA A 2 0.622 0.275 -1.649 1.00 50.00 H new ATOM 0 HA ALA A 2 0.852 0.420 -4.433 1.00 24.33 H new ATOM 0 HB1 ALA A 2 -1.082 -0.963 -5.114 1.00 11.13 H new ATOM 0 HB2 ALA A 2 0.235 -1.955 -4.444 1.00 11.13 H new ATOM 0 HB3 ALA A 2 -1.201 -1.598 -3.456 1.00 11.13 H new ATOM 18 N TRP A 3 -1.450 1.135 -2.223 1.00 50.31 N ATOM 19 CA TRP A 3 -2.455 2.125 -1.851 1.00 22.23 C ATOM 20 C TRP A 3 -1.875 3.534 -1.899 1.00 51.13 C ATOM 21 O TRP A 3 -2.580 4.496 -2.204 1.00 51.33 O ATOM 22 CB TRP A 3 -2.996 1.830 -0.451 1.00 3.44 C ATOM 23 CG TRP A 3 -1.948 1.903 0.618 1.00 23.05 C ATOM 24 CD1 TRP A 3 -1.263 0.857 1.167 1.00 63.50 C ATOM 25 CD2 TRP A 3 -1.467 3.085 1.269 1.00 74.51 C ATOM 26 NE1 TRP A 3 -0.385 1.316 2.119 1.00 15.43 N ATOM 27 CE2 TRP A 3 -0.491 2.680 2.200 1.00 31.32 C ATOM 28 CE3 TRP A 3 -1.765 4.445 1.154 1.00 73.11 C ATOM 29 CZ2 TRP A 3 0.186 3.587 3.010 1.00 12.45 C ATOM 30 CZ3 TRP A 3 -1.093 5.344 1.959 1.00 2.40 C ATOM 31 CH2 TRP A 3 -0.126 4.913 2.877 1.00 41.11 C ATOM 0 H TRP A 3 -1.236 0.456 -1.493 1.00 50.31 H new ATOM 0 HA TRP A 3 -3.273 2.065 -2.569 1.00 22.23 H new ATOM 0 HB2 TRP A 3 -3.791 2.539 -0.220 1.00 3.44 H new ATOM 0 HB3 TRP A 3 -3.443 0.836 -0.444 1.00 3.44 H new ATOM 0 HD1 TRP A 3 -1.392 -0.180 0.893 1.00 63.50 H new ATOM 0 HE1 TRP A 3 0.243 0.736 2.675 1.00 15.43 H new ATOM 0 HE3 TRP A 3 -2.507 4.787 0.448 1.00 73.11 H new ATOM 0 HZ2 TRP A 3 0.931 3.256 3.718 1.00 12.45 H new ATOM 0 HZ3 TRP A 3 -1.317 6.398 1.880 1.00 2.40 H new ATOM 0 HH2 TRP A 3 0.383 5.641 3.491 1.00 41.11 H new ATOM 42 N LYS A 4 -0.586 3.650 -1.597 1.00 75.10 N ATOM 43 CA LYS A 4 0.089 4.942 -1.608 1.00 23.14 C ATOM 44 C LYS A 4 0.244 5.463 -3.033 1.00 11.43 C ATOM 45 O LYS A 4 0.330 6.670 -3.256 1.00 3.12 O ATOM 46 CB LYS A 4 1.463 4.827 -0.943 1.00 42.52 C ATOM 47 CG LYS A 4 2.002 6.151 -0.429 1.00 43.12 C ATOM 48 CD LYS A 4 3.239 6.586 -1.198 1.00 54.11 C ATOM 49 CE LYS A 4 4.480 5.848 -0.721 1.00 1.22 C ATOM 50 NZ LYS A 4 5.569 5.879 -1.737 1.00 14.44 N ATOM 0 H LYS A 4 0.012 2.864 -1.342 1.00 75.10 H new ATOM 0 HA LYS A 4 -0.522 5.649 -1.047 1.00 23.14 H new ATOM 0 HB2 LYS A 4 1.398 4.124 -0.113 1.00 42.52 H new ATOM 0 HB3 LYS A 4 2.171 4.410 -1.660 1.00 42.52 H new ATOM 0 HG2 LYS A 4 1.231 6.917 -0.515 1.00 43.12 H new ATOM 0 HG3 LYS A 4 2.244 6.060 0.630 1.00 43.12 H new ATOM 0 HD2 LYS A 4 3.091 6.401 -2.262 1.00 54.11 H new ATOM 0 HD3 LYS A 4 3.384 7.660 -1.078 1.00 54.11 H new ATOM 0 HE2 LYS A 4 4.836 6.297 0.206 1.00 1.22 H new ATOM 0 HE3 LYS A 4 4.223 4.813 -0.496 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 6.397 5.365 -1.374 1.00 14.44 H new ATOM 0 HZ2 LYS A 4 5.239 5.428 -2.614 1.00 14.44 H new ATOM 0 HZ3 LYS A 4 5.832 6.866 -1.934 1.00 14.44 H new ATOM 64 N ASN A 5 0.276 4.546 -3.994 1.00 24.35 N ATOM 65 CA ASN A 5 0.419 4.914 -5.397 1.00 65.15 C ATOM 66 C ASN A 5 -0.623 5.954 -5.796 1.00 2.30 C ATOM 67 O ASN A 5 -0.287 7.014 -6.326 1.00 72.41 O ATOM 68 CB ASN A 5 0.287 3.676 -6.287 1.00 12.01 C ATOM 69 CG ASN A 5 1.129 3.775 -7.544 1.00 74.34 C ATOM 70 OD1 ASN A 5 0.891 4.815 -8.335 1.00 63.15 O flip ATOM 71 ND2 ASN A 5 1.982 2.926 -7.801 1.00 60.11 N flip ATOM 0 H ASN A 5 0.205 3.542 -3.826 1.00 24.35 H new ATOM 0 HA ASN A 5 1.410 5.348 -5.533 1.00 65.15 H new ATOM 0 HB2 ASN A 5 0.585 2.793 -5.722 1.00 12.01 H new ATOM 0 HB3 ASN A 5 -0.759 3.540 -6.563 1.00 12.01 H new ATOM 0 HD21 ASN A 5 2.131 2.143 -7.164 1.00 60.11 H new ATOM 0 HD22 ASN A 5 2.540 3.005 -8.651 1.00 60.11 H new ATOM 78 N PHE A 6 -1.889 5.645 -5.536 1.00 61.15 N ATOM 79 CA PHE A 6 -2.981 6.553 -5.868 1.00 71.51 C ATOM 80 C PHE A 6 -2.727 7.943 -5.292 1.00 70.52 C ATOM 81 O PHE A 6 -2.792 8.943 -6.006 1.00 55.12 O ATOM 82 CB PHE A 6 -4.307 6.003 -5.339 1.00 14.33 C ATOM 83 CG PHE A 6 -5.514 6.640 -5.968 1.00 24.31 C ATOM 84 CD1 PHE A 6 -5.827 7.965 -5.712 1.00 31.21 C ATOM 85 CD2 PHE A 6 -6.334 5.913 -6.816 1.00 23.11 C ATOM 86 CE1 PHE A 6 -6.937 8.552 -6.289 1.00 41.41 C ATOM 87 CE2 PHE A 6 -7.445 6.495 -7.396 1.00 42.44 C ATOM 88 CZ PHE A 6 -7.746 7.817 -7.133 1.00 50.23 C ATOM 0 H PHE A 6 -2.184 4.773 -5.097 1.00 61.15 H new ATOM 0 HA PHE A 6 -3.036 6.634 -6.954 1.00 71.51 H new ATOM 0 HB2 PHE A 6 -4.341 4.928 -5.514 1.00 14.33 H new ATOM 0 HB3 PHE A 6 -4.348 6.152 -4.260 1.00 14.33 H new ATOM 0 HD1 PHE A 6 -5.197 8.545 -5.054 1.00 31.21 H new ATOM 0 HD2 PHE A 6 -6.102 4.879 -7.026 1.00 23.11 H new ATOM 0 HE1 PHE A 6 -7.172 9.585 -6.080 1.00 41.41 H new ATOM 0 HE2 PHE A 6 -8.077 5.917 -8.054 1.00 42.44 H new ATOM 0 HZ PHE A 6 -8.612 8.275 -7.587 1.00 50.23 H new ATOM 98 N TRP A 7 -2.438 7.996 -3.997 1.00 61.51 N ATOM 99 CA TRP A 7 -2.175 9.263 -3.324 1.00 64.52 C ATOM 100 C TRP A 7 -1.101 10.057 -4.060 1.00 22.32 C ATOM 101 O TRP A 7 -1.200 11.276 -4.193 1.00 41.33 O ATOM 102 CB TRP A 7 -1.743 9.015 -1.878 1.00 3.31 C ATOM 103 CG TRP A 7 -2.858 8.536 -0.999 1.00 1.45 C ATOM 104 CD1 TRP A 7 -2.852 7.431 -0.197 1.00 33.22 C ATOM 105 CD2 TRP A 7 -4.142 9.147 -0.834 1.00 53.23 C ATOM 106 NE1 TRP A 7 -4.056 7.318 0.456 1.00 31.41 N ATOM 107 CE2 TRP A 7 -4.864 8.359 0.083 1.00 73.41 C ATOM 108 CE3 TRP A 7 -4.752 10.284 -1.371 1.00 10.32 C ATOM 109 CZ2 TRP A 7 -6.164 8.672 0.472 1.00 21.01 C ATOM 110 CZ3 TRP A 7 -6.042 10.594 -0.984 1.00 20.22 C ATOM 111 CH2 TRP A 7 -6.736 9.791 -0.069 1.00 74.11 C ATOM 0 H TRP A 7 -2.380 7.177 -3.392 1.00 61.51 H new ATOM 0 HA TRP A 7 -3.096 9.846 -3.326 1.00 64.52 H new ATOM 0 HB2 TRP A 7 -0.940 8.278 -1.868 1.00 3.31 H new ATOM 0 HB3 TRP A 7 -1.335 9.937 -1.465 1.00 3.31 H new ATOM 0 HD1 TRP A 7 -2.023 6.747 -0.091 1.00 33.22 H new ATOM 0 HE1 TRP A 7 -4.307 6.579 1.112 1.00 31.41 H new ATOM 0 HE3 TRP A 7 -4.225 10.909 -2.076 1.00 10.32 H new ATOM 0 HZ2 TRP A 7 -6.701 8.054 1.176 1.00 21.01 H new ATOM 0 HZ3 TRP A 7 -6.523 11.470 -1.394 1.00 20.22 H new ATOM 0 HH2 TRP A 7 -7.743 10.061 0.215 1.00 74.11 H new ATOM 122 N SER A 8 -0.075 9.358 -4.536 1.00 33.45 N ATOM 123 CA SER A 8 1.019 9.999 -5.255 1.00 20.02 C ATOM 124 C SER A 8 0.495 10.782 -6.455 1.00 1.02 C ATOM 125 O SER A 8 0.906 11.917 -6.697 1.00 31.12 O ATOM 126 CB SER A 8 2.035 8.953 -5.718 1.00 41.21 C ATOM 127 OG SER A 8 3.355 9.338 -5.376 1.00 42.30 O ATOM 0 H SER A 8 0.021 8.347 -4.436 1.00 33.45 H new ATOM 0 HA SER A 8 1.510 10.695 -4.575 1.00 20.02 H new ATOM 0 HB2 SER A 8 1.804 7.990 -5.262 1.00 41.21 H new ATOM 0 HB3 SER A 8 1.959 8.821 -6.797 1.00 41.21 H new ATOM 0 HG SER A 8 3.985 8.652 -5.681 1.00 42.30 H new ATOM 133 N SER A 9 -0.415 10.167 -7.203 1.00 61.13 N ATOM 134 CA SER A 9 -0.993 10.804 -8.381 1.00 33.51 C ATOM 135 C SER A 9 -1.626 12.144 -8.018 1.00 62.33 C ATOM 136 O SER A 9 -1.353 13.164 -8.652 1.00 53.13 O ATOM 137 CB SER A 9 -2.040 9.889 -9.019 1.00 72.40 C ATOM 138 OG SER A 9 -1.792 9.717 -10.403 1.00 65.15 O ATOM 0 H SER A 9 -0.768 9.229 -7.015 1.00 61.13 H new ATOM 0 HA SER A 9 -0.191 10.983 -9.098 1.00 33.51 H new ATOM 0 HB2 SER A 9 -2.031 8.919 -8.522 1.00 72.40 H new ATOM 0 HB3 SER A 9 -3.034 10.312 -8.874 1.00 72.40 H new ATOM 0 HG SER A 9 -2.474 9.127 -10.787 1.00 65.15 H new ATOM 144 N LEU A 10 -2.472 12.133 -6.994 1.00 40.44 N ATOM 145 CA LEU A 10 -3.145 13.348 -6.546 1.00 22.45 C ATOM 146 C LEU A 10 -2.132 14.412 -6.136 1.00 63.04 C ATOM 147 O LEU A 10 -2.248 15.575 -6.523 1.00 62.14 O ATOM 148 CB LEU A 10 -4.075 13.035 -5.372 1.00 70.22 C ATOM 149 CG LEU A 10 -5.055 11.880 -5.582 1.00 71.01 C ATOM 150 CD1 LEU A 10 -5.832 11.601 -4.305 1.00 74.11 C ATOM 151 CD2 LEU A 10 -6.005 12.189 -6.730 1.00 61.42 C ATOM 0 H LEU A 10 -2.708 11.298 -6.459 1.00 40.44 H new ATOM 0 HA LEU A 10 -3.735 13.735 -7.377 1.00 22.45 H new ATOM 0 HB2 LEU A 10 -3.462 12.811 -4.499 1.00 70.22 H new ATOM 0 HB3 LEU A 10 -4.647 13.933 -5.138 1.00 70.22 H new ATOM 0 HG LEU A 10 -4.485 10.987 -5.839 1.00 71.01 H new ATOM 0 HD11 LEU A 10 -6.524 10.776 -4.473 1.00 74.11 H new ATOM 0 HD12 LEU A 10 -5.138 11.335 -3.508 1.00 74.11 H new ATOM 0 HD13 LEU A 10 -6.391 12.491 -4.018 1.00 74.11 H new ATOM 0 HD21 LEU A 10 -6.695 11.356 -6.865 1.00 61.42 H new ATOM 0 HD22 LEU A 10 -6.568 13.094 -6.503 1.00 61.42 H new ATOM 0 HD23 LEU A 10 -5.433 12.338 -7.646 1.00 61.42 H new ATOM 163 N ARG A 11 -1.138 14.005 -5.353 1.00 43.54 N ATOM 164 CA ARG A 11 -0.103 14.924 -4.893 1.00 15.02 C ATOM 165 C ARG A 11 0.559 15.632 -6.071 1.00 55.40 C ATOM 166 O ARG A 11 0.624 16.861 -6.114 1.00 12.21 O ATOM 167 CB ARG A 11 0.951 14.172 -4.078 1.00 73.25 C ATOM 168 CG ARG A 11 0.882 14.452 -2.586 1.00 73.12 C ATOM 169 CD ARG A 11 1.030 13.176 -1.772 1.00 72.24 C ATOM 170 NE ARG A 11 0.517 13.330 -0.414 1.00 14.41 N ATOM 171 CZ ARG A 11 0.236 12.308 0.386 1.00 12.04 C ATOM 172 NH1 ARG A 11 0.418 11.064 -0.034 1.00 31.35 N ATOM 173 NH2 ARG A 11 -0.228 12.529 1.610 1.00 42.42 N ATOM 0 H ARG A 11 -1.027 13.046 -5.024 1.00 43.54 H new ATOM 0 HA ARG A 11 -0.575 15.675 -4.259 1.00 15.02 H new ATOM 0 HB2 ARG A 11 0.830 13.101 -4.244 1.00 73.25 H new ATOM 0 HB3 ARG A 11 1.942 14.442 -4.444 1.00 73.25 H new ATOM 0 HG2 ARG A 11 1.669 15.154 -2.310 1.00 73.12 H new ATOM 0 HG3 ARG A 11 -0.069 14.929 -2.348 1.00 73.12 H new ATOM 0 HD2 ARG A 11 0.499 12.365 -2.270 1.00 72.24 H new ATOM 0 HD3 ARG A 11 2.081 12.892 -1.732 1.00 72.24 H new ATOM 0 HE ARG A 11 0.366 14.275 -0.060 1.00 14.41 H new ATOM 0 HH11 ARG A 11 0.775 10.890 -0.974 1.00 31.35 H new ATOM 0 HH12 ARG A 11 0.201 10.281 0.582 1.00 31.35 H new ATOM 0 HH21 ARG A 11 -0.369 13.485 1.937 1.00 42.42 H new ATOM 0 HH22 ARG A 11 -0.443 11.743 2.223 1.00 42.42 H new ATOM 187 N LYS A 12 1.049 14.849 -7.026 1.00 2.33 N ATOM 188 CA LYS A 12 1.706 15.400 -8.205 1.00 72.14 C ATOM 189 C LYS A 12 0.786 16.372 -8.936 1.00 54.32 C ATOM 190 O LYS A 12 1.245 17.338 -9.545 1.00 75.32 O ATOM 191 CB LYS A 12 2.129 14.274 -9.151 1.00 24.41 C ATOM 192 CG LYS A 12 3.586 13.869 -9.002 1.00 11.55 C ATOM 193 CD LYS A 12 3.902 13.438 -7.579 1.00 72.12 C ATOM 194 CE LYS A 12 4.510 14.576 -6.774 1.00 22.43 C ATOM 195 NZ LYS A 12 5.722 14.140 -6.027 1.00 25.14 N ATOM 0 H LYS A 12 1.003 13.830 -7.006 1.00 2.33 H new ATOM 0 HA LYS A 12 2.592 15.943 -7.876 1.00 72.14 H new ATOM 0 HB2 LYS A 12 1.498 13.403 -8.971 1.00 24.41 H new ATOM 0 HB3 LYS A 12 1.951 14.589 -10.179 1.00 24.41 H new ATOM 0 HG2 LYS A 12 3.810 13.053 -9.689 1.00 11.55 H new ATOM 0 HG3 LYS A 12 4.227 14.705 -9.281 1.00 11.55 H new ATOM 0 HD2 LYS A 12 2.990 13.093 -7.091 1.00 72.12 H new ATOM 0 HD3 LYS A 12 4.593 12.595 -7.598 1.00 72.12 H new ATOM 0 HE2 LYS A 12 4.771 15.396 -7.443 1.00 22.43 H new ATOM 0 HE3 LYS A 12 3.770 14.961 -6.073 1.00 22.43 H new ATOM 0 HZ1 LYS A 12 6.107 14.944 -5.491 1.00 25.14 H new ATOM 0 HZ2 LYS A 12 5.468 13.375 -5.370 1.00 25.14 H new ATOM 0 HZ3 LYS A 12 6.438 13.796 -6.698 1.00 25.14 H new ATOM 209 N GLY A 13 -0.517 16.111 -8.870 1.00 4.40 N ATOM 210 CA GLY A 13 -1.480 16.974 -9.529 1.00 33.43 C ATOM 211 C GLY A 13 -1.574 18.340 -8.880 1.00 13.33 C ATOM 212 O GLY A 13 -1.392 19.363 -9.540 1.00 54.14 O ATOM 0 H GLY A 13 -0.922 15.318 -8.372 1.00 4.40 H new ATOM 0 HA2 GLY A 13 -1.201 17.091 -10.576 1.00 33.43 H new ATOM 0 HA3 GLY A 13 -2.461 16.499 -9.512 1.00 33.43 H new ATOM 216 N PHE A 14 -1.861 18.359 -7.582 1.00 62.02 N ATOM 217 CA PHE A 14 -1.982 19.611 -6.844 1.00 25.31 C ATOM 218 C PHE A 14 -0.665 20.382 -6.863 1.00 13.51 C ATOM 219 O PHE A 14 -0.650 21.609 -6.752 1.00 33.44 O ATOM 220 CB PHE A 14 -2.404 19.337 -5.399 1.00 72.41 C ATOM 221 CG PHE A 14 -2.943 20.547 -4.692 1.00 54.33 C ATOM 222 CD1 PHE A 14 -2.084 21.497 -4.164 1.00 54.53 C ATOM 223 CD2 PHE A 14 -4.309 20.735 -4.555 1.00 74.35 C ATOM 224 CE1 PHE A 14 -2.577 22.613 -3.514 1.00 32.14 C ATOM 225 CE2 PHE A 14 -4.808 21.848 -3.906 1.00 51.23 C ATOM 226 CZ PHE A 14 -3.941 22.788 -3.384 1.00 20.24 C ATOM 0 H PHE A 14 -2.014 17.522 -7.020 1.00 62.02 H new ATOM 0 HA PHE A 14 -2.746 20.218 -7.330 1.00 25.31 H new ATOM 0 HB2 PHE A 14 -3.163 18.555 -5.393 1.00 72.41 H new ATOM 0 HB3 PHE A 14 -1.547 18.954 -4.845 1.00 72.41 H new ATOM 0 HD1 PHE A 14 -1.017 21.364 -4.261 1.00 54.53 H new ATOM 0 HD2 PHE A 14 -4.992 20.003 -4.960 1.00 74.35 H new ATOM 0 HE1 PHE A 14 -1.897 23.347 -3.108 1.00 32.14 H new ATOM 0 HE2 PHE A 14 -5.875 21.983 -3.807 1.00 51.23 H new ATOM 0 HZ PHE A 14 -4.329 23.658 -2.875 1.00 20.24 H new ATOM 236 N TYR A 15 0.438 19.656 -7.004 1.00 75.41 N ATOM 237 CA TYR A 15 1.759 20.270 -7.035 1.00 3.33 C ATOM 238 C TYR A 15 1.856 21.298 -8.158 1.00 2.42 C ATOM 239 O TYR A 15 2.573 22.293 -8.044 1.00 65.54 O ATOM 240 CB TYR A 15 2.838 19.201 -7.213 1.00 22.32 C ATOM 241 CG TYR A 15 4.101 19.478 -6.429 1.00 31.13 C ATOM 242 CD1 TYR A 15 4.898 20.577 -6.723 1.00 62.11 C ATOM 243 CD2 TYR A 15 4.496 18.641 -5.392 1.00 61.23 C ATOM 244 CE1 TYR A 15 6.053 20.833 -6.010 1.00 10.32 C ATOM 245 CE2 TYR A 15 5.649 18.890 -4.673 1.00 14.34 C ATOM 246 CZ TYR A 15 6.424 19.987 -4.985 1.00 52.44 C ATOM 247 OH TYR A 15 7.573 20.240 -4.271 1.00 53.24 O ATOM 0 H TYR A 15 0.443 18.640 -7.099 1.00 75.41 H new ATOM 0 HA TYR A 15 1.916 20.780 -6.085 1.00 3.33 H new ATOM 0 HB2 TYR A 15 2.435 18.236 -6.907 1.00 22.32 H new ATOM 0 HB3 TYR A 15 3.087 19.121 -8.271 1.00 22.32 H new ATOM 0 HD1 TYR A 15 4.610 21.243 -7.523 1.00 62.11 H new ATOM 0 HD2 TYR A 15 3.891 17.781 -5.144 1.00 61.23 H new ATOM 0 HE1 TYR A 15 6.662 21.691 -6.253 1.00 10.32 H new ATOM 0 HE2 TYR A 15 5.942 18.229 -3.871 1.00 14.34 H new ATOM 0 HH TYR A 15 7.690 19.551 -3.584 1.00 53.24 H new ATOM 257 N ASP A 16 1.128 21.051 -9.241 1.00 44.32 N ATOM 258 CA ASP A 16 1.130 21.955 -10.386 1.00 15.24 C ATOM 259 C ASP A 16 -0.185 22.724 -10.473 1.00 35.55 C ATOM 260 O ASP A 16 -0.598 23.148 -11.551 1.00 73.51 O ATOM 261 CB ASP A 16 1.365 21.174 -11.679 1.00 53.14 C ATOM 262 CG ASP A 16 2.783 20.649 -11.789 1.00 35.31 C ATOM 263 OD1 ASP A 16 3.721 21.397 -11.443 1.00 62.32 O ATOM 264 OD2 ASP A 16 2.954 19.489 -12.220 1.00 15.34 O ATOM 0 H ASP A 16 0.529 20.233 -9.351 1.00 44.32 H new ATOM 0 HA ASP A 16 1.941 22.671 -10.251 1.00 15.24 H new ATOM 0 HB2 ASP A 16 0.667 20.339 -11.727 1.00 53.14 H new ATOM 0 HB3 ASP A 16 1.152 21.817 -12.533 1.00 53.14 H new ATOM 269 N GLY A 17 -0.840 22.898 -9.328 1.00 40.13 N ATOM 270 CA GLY A 17 -2.102 23.614 -9.297 1.00 60.14 C ATOM 271 C GLY A 17 -2.001 24.936 -8.562 1.00 61.24 C ATOM 272 O GLY A 17 -2.327 25.986 -9.114 1.00 42.15 O ATOM 0 H GLY A 17 -0.519 22.556 -8.422 1.00 40.13 H new ATOM 0 HA2 GLY A 17 -2.439 23.794 -10.318 1.00 60.14 H new ATOM 0 HA3 GLY A 17 -2.857 22.992 -8.817 1.00 60.14 H new ATOM 276 N GLU A 18 -1.550 24.884 -7.313 1.00 64.40 N ATOM 277 CA GLU A 18 -1.410 26.087 -6.501 1.00 64.22 C ATOM 278 C GLU A 18 -0.018 26.692 -6.661 1.00 41.02 C ATOM 279 O GLU A 18 0.128 27.901 -6.841 1.00 71.41 O ATOM 280 CB GLU A 18 -1.673 25.768 -5.028 1.00 10.30 C ATOM 281 CG GLU A 18 -3.019 26.265 -4.529 1.00 54.51 C ATOM 282 CD GLU A 18 -2.945 26.848 -3.131 1.00 63.30 C ATOM 283 OE1 GLU A 18 -2.898 26.060 -2.163 1.00 13.12 O ATOM 284 OE2 GLU A 18 -2.933 28.090 -3.005 1.00 20.12 O ATOM 0 H GLU A 18 -1.275 24.022 -6.841 1.00 64.40 H new ATOM 0 HA GLU A 18 -2.145 26.814 -6.845 1.00 64.22 H new ATOM 0 HB2 GLU A 18 -1.617 24.689 -4.883 1.00 10.30 H new ATOM 0 HB3 GLU A 18 -0.884 26.213 -4.422 1.00 10.30 H new ATOM 0 HG2 GLU A 18 -3.399 27.022 -5.215 1.00 54.51 H new ATOM 0 HG3 GLU A 18 -3.732 25.441 -4.537 1.00 54.51 H new ATOM 291 N ALA A 19 1.002 25.842 -6.593 1.00 53.45 N ATOM 292 CA ALA A 19 2.381 26.292 -6.732 1.00 3.10 C ATOM 293 C ALA A 19 2.632 26.875 -8.119 1.00 22.33 C ATOM 294 O ALA A 19 3.533 27.692 -8.306 1.00 33.22 O ATOM 295 CB ALA A 19 3.341 25.143 -6.458 1.00 52.45 C ATOM 0 H ALA A 19 0.899 24.838 -6.443 1.00 53.45 H new ATOM 0 HA ALA A 19 2.556 27.080 -5.999 1.00 3.10 H new ATOM 0 HB1 ALA A 19 4.368 25.493 -6.565 1.00 52.45 H new ATOM 0 HB2 ALA A 19 3.187 24.775 -5.444 1.00 52.45 H new ATOM 0 HB3 ALA A 19 3.156 24.337 -7.168 1.00 52.45 H new ATOM 301 N GLY A 20 1.830 26.448 -9.089 1.00 74.01 N ATOM 302 CA GLY A 20 1.982 26.938 -10.447 1.00 31.52 C ATOM 303 C GLY A 20 1.779 28.436 -10.549 1.00 10.22 C ATOM 304 O GLY A 20 2.220 29.065 -11.511 1.00 5.02 O ATOM 0 H GLY A 20 1.078 25.772 -8.959 1.00 74.01 H new ATOM 0 HA2 GLY A 20 2.977 26.684 -10.812 1.00 31.52 H new ATOM 0 HA3 GLY A 20 1.266 26.433 -11.095 1.00 31.52 H new ATOM 308 N ARG A 21 1.108 29.010 -9.556 1.00 32.15 N ATOM 309 CA ARG A 21 0.845 30.444 -9.539 1.00 73.22 C ATOM 310 C ARG A 21 1.638 31.129 -8.430 1.00 55.53 C ATOM 311 O ARG A 21 2.001 32.300 -8.546 1.00 34.42 O ATOM 312 CB ARG A 21 -0.650 30.707 -9.350 1.00 12.41 C ATOM 313 CG ARG A 21 -0.990 32.176 -9.159 1.00 12.53 C ATOM 314 CD ARG A 21 -2.482 32.427 -9.312 1.00 12.52 C ATOM 315 NE ARG A 21 -3.012 33.255 -8.231 1.00 22.52 N ATOM 316 CZ ARG A 21 -2.903 34.578 -8.197 1.00 62.01 C ATOM 317 NH1 ARG A 21 -2.287 35.221 -9.180 1.00 11.05 N ATOM 318 NH2 ARG A 21 -3.411 35.261 -7.179 1.00 62.02 N ATOM 0 H ARG A 21 0.736 28.504 -8.752 1.00 32.15 H new ATOM 0 HA ARG A 21 1.161 30.858 -10.496 1.00 73.22 H new ATOM 0 HB2 ARG A 21 -1.190 30.328 -10.218 1.00 12.41 H new ATOM 0 HB3 ARG A 21 -1.003 30.146 -8.485 1.00 12.41 H new ATOM 0 HG2 ARG A 21 -0.665 32.500 -8.170 1.00 12.53 H new ATOM 0 HG3 ARG A 21 -0.443 32.775 -9.887 1.00 12.53 H new ATOM 0 HD2 ARG A 21 -2.671 32.915 -10.268 1.00 12.52 H new ATOM 0 HD3 ARG A 21 -3.010 31.474 -9.330 1.00 12.52 H new ATOM 0 HE ARG A 21 -3.492 32.791 -7.460 1.00 22.52 H new ATOM 0 HH11 ARG A 21 -1.896 34.699 -9.964 1.00 11.05 H new ATOM 0 HH12 ARG A 21 -2.205 36.237 -9.152 1.00 11.05 H new ATOM 0 HH21 ARG A 21 -3.886 34.770 -6.422 1.00 62.02 H new ATOM 0 HH22 ARG A 21 -3.327 36.277 -7.154 1.00 62.02 H new ATOM 332 N ALA A 22 1.902 30.392 -7.356 1.00 52.54 N ATOM 333 CA ALA A 22 2.652 30.929 -6.228 1.00 23.32 C ATOM 334 C ALA A 22 2.994 29.832 -5.225 1.00 31.11 C ATOM 335 O ALA A 22 2.107 29.262 -4.589 1.00 21.33 O ATOM 336 CB ALA A 22 1.864 32.040 -5.550 1.00 22.42 C ATOM 0 H ALA A 22 1.608 29.422 -7.244 1.00 52.54 H new ATOM 0 HA ALA A 22 3.586 31.342 -6.608 1.00 23.32 H new ATOM 0 HB1 ALA A 22 2.437 32.431 -4.709 1.00 22.42 H new ATOM 0 HB2 ALA A 22 1.675 32.841 -6.265 1.00 22.42 H new ATOM 0 HB3 ALA A 22 0.914 31.645 -5.189 1.00 22.42 H new ATOM 342 N ILE A 23 4.283 29.541 -5.089 1.00 43.34 N ATOM 343 CA ILE A 23 4.741 28.513 -4.163 1.00 71.23 C ATOM 344 C ILE A 23 4.547 28.951 -2.716 1.00 0.03 C ATOM 345 O ILE A 23 3.742 28.374 -1.984 1.00 50.24 O ATOM 346 CB ILE A 23 6.225 28.171 -4.390 1.00 44.21 C ATOM 347 CG1 ILE A 23 6.484 27.880 -5.870 1.00 0.22 C ATOM 348 CG2 ILE A 23 6.632 26.983 -3.532 1.00 24.21 C ATOM 349 CD1 ILE A 23 7.236 28.984 -6.580 1.00 71.12 C ATOM 0 H ILE A 23 5.029 30.003 -5.609 1.00 43.34 H new ATOM 0 HA ILE A 23 4.139 27.625 -4.355 1.00 71.23 H new ATOM 0 HB ILE A 23 6.829 29.030 -4.097 1.00 44.21 H new ATOM 0 HG12 ILE A 23 7.050 26.952 -5.956 1.00 0.22 H new ATOM 0 HG13 ILE A 23 5.530 27.719 -6.373 1.00 0.22 H new ATOM 0 HG21 ILE A 23 7.684 26.753 -3.704 1.00 24.21 H new ATOM 0 HG22 ILE A 23 6.480 27.225 -2.480 1.00 24.21 H new ATOM 0 HG23 ILE A 23 6.024 26.118 -3.796 1.00 24.21 H new ATOM 0 HD11 ILE A 23 7.384 28.710 -7.625 1.00 71.12 H new ATOM 0 HD12 ILE A 23 6.662 29.909 -6.525 1.00 71.12 H new ATOM 0 HD13 ILE A 23 8.205 29.130 -6.102 1.00 71.12 H new ATOM 361 N ARG A 24 5.289 29.976 -2.309 1.00 30.10 N ATOM 362 CA ARG A 24 5.198 30.492 -0.949 1.00 4.44 C ATOM 363 C ARG A 24 4.876 31.984 -0.954 1.00 23.13 C ATOM 364 O ARG A 24 5.300 32.723 -0.065 1.00 52.53 O ATOM 365 CB ARG A 24 6.508 30.245 -0.198 1.00 44.23 C ATOM 366 CG ARG A 24 7.740 30.728 -0.947 1.00 53.40 C ATOM 367 CD ARG A 24 8.417 29.592 -1.698 1.00 14.31 C ATOM 368 NE ARG A 24 9.580 29.079 -0.980 1.00 61.42 N ATOM 369 CZ ARG A 24 10.455 28.231 -1.510 1.00 32.42 C ATOM 370 NH1 ARG A 24 10.299 27.804 -2.755 1.00 74.24 N ATOM 371 NH2 ARG A 24 11.489 27.808 -0.793 1.00 53.33 N ATOM 0 H ARG A 24 5.960 30.465 -2.902 1.00 30.10 H new ATOM 0 HA ARG A 24 4.391 29.965 -0.441 1.00 4.44 H new ATOM 0 HB2 ARG A 24 6.462 30.745 0.769 1.00 44.23 H new ATOM 0 HB3 ARG A 24 6.608 29.178 -0.001 1.00 44.23 H new ATOM 0 HG2 ARG A 24 7.456 31.512 -1.649 1.00 53.40 H new ATOM 0 HG3 ARG A 24 8.445 31.171 -0.243 1.00 53.40 H new ATOM 0 HD2 ARG A 24 7.702 28.784 -1.855 1.00 14.31 H new ATOM 0 HD3 ARG A 24 8.724 29.941 -2.684 1.00 14.31 H new ATOM 0 HE ARG A 24 9.729 29.388 -0.019 1.00 61.42 H new ATOM 0 HH11 ARG A 24 9.506 28.126 -3.309 1.00 74.24 H new ATOM 0 HH12 ARG A 24 10.972 27.153 -3.159 1.00 74.24 H new ATOM 0 HH21 ARG A 24 11.612 28.134 0.166 1.00 53.33 H new ATOM 0 HH22 ARG A 24 12.160 27.157 -1.201 1.00 53.33 H new ATOM 385 N ARG A 25 4.125 32.418 -1.960 1.00 43.44 N ATOM 386 CA ARG A 25 3.748 33.821 -2.082 1.00 41.41 C ATOM 387 C ARG A 25 4.981 34.720 -2.061 1.00 23.32 C ATOM 388 O ARG A 25 6.095 34.267 -2.325 1.00 43.43 O ATOM 389 CB ARG A 25 2.797 34.216 -0.951 1.00 20.24 C ATOM 390 CG ARG A 25 1.342 33.880 -1.233 1.00 71.21 C ATOM 391 CD ARG A 25 0.794 34.705 -2.387 1.00 74.41 C ATOM 392 NE ARG A 25 -0.185 35.692 -1.938 1.00 64.31 N ATOM 393 CZ ARG A 25 -0.951 36.396 -2.764 1.00 64.31 C ATOM 394 NH1 ARG A 25 -0.852 36.222 -4.075 1.00 34.32 N ATOM 395 NH2 ARG A 25 -1.817 37.275 -2.279 1.00 55.52 N ATOM 0 H ARG A 25 3.765 31.818 -2.703 1.00 43.44 H new ATOM 0 HA ARG A 25 3.240 33.952 -3.037 1.00 41.41 H new ATOM 0 HB2 ARG A 25 3.106 33.712 -0.035 1.00 20.24 H new ATOM 0 HB3 ARG A 25 2.885 35.287 -0.771 1.00 20.24 H new ATOM 0 HG2 ARG A 25 1.251 32.819 -1.467 1.00 71.21 H new ATOM 0 HG3 ARG A 25 0.746 34.061 -0.339 1.00 71.21 H new ATOM 0 HD2 ARG A 25 1.616 35.213 -2.892 1.00 74.41 H new ATOM 0 HD3 ARG A 25 0.331 34.043 -3.119 1.00 74.41 H new ATOM 0 HE ARG A 25 -0.286 35.849 -0.935 1.00 64.31 H new ATOM 0 HH11 ARG A 25 -0.187 35.546 -4.451 1.00 34.32 H new ATOM 0 HH12 ARG A 25 -1.441 36.764 -4.707 1.00 34.32 H new ATOM 0 HH21 ARG A 25 -1.895 37.411 -1.271 1.00 55.52 H new ATOM 0 HH22 ARG A 25 -2.405 37.815 -2.914 1.00 55.52 H new TER 409 ARG A 25