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 Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.637 (180deg=-0.0787) USER MOD Single : A 5 ASN : amide:sc= -0.523 X(o=-0.52,f=-0.054) 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 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.199 0.335 -2.441 1.00 34.33 C ATOM 4 O GLY A 1 1.230 1.456 -2.947 1.00 15.04 O ATOM 0 H1 GLY A 1 1.756 0.683 0.658 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.342 0.266 -0.183 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.360 -0.951 0.421 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.884 0.724 -1.182 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.526 -0.978 -1.396 1.00 45.03 H new ATOM 8 N ALA A 2 0.419 -0.642 -2.893 1.00 13.20 N ATOM 9 CA ALA A 2 -0.467 -0.446 -4.034 1.00 44.02 C ATOM 10 C ALA A 2 -1.457 0.684 -3.773 1.00 44.24 C ATOM 11 O ALA A 2 -1.907 1.354 -4.703 1.00 33.22 O ATOM 12 CB ALA A 2 -1.207 -1.736 -4.355 1.00 15.31 C ATOM 0 H ALA A 2 0.383 -1.577 -2.486 1.00 13.20 H new ATOM 0 HA ALA A 2 0.143 -0.167 -4.893 1.00 44.02 H new ATOM 0 HB1 ALA A 2 -1.865 -1.575 -5.209 1.00 15.31 H new ATOM 0 HB2 ALA A 2 -0.487 -2.519 -4.594 1.00 15.31 H new ATOM 0 HB3 ALA A 2 -1.800 -2.040 -3.492 1.00 15.31 H new ATOM 18 N TRP A 3 -1.791 0.890 -2.505 1.00 0.12 N ATOM 19 CA TRP A 3 -2.729 1.940 -2.122 1.00 60.45 C ATOM 20 C TRP A 3 -2.034 3.295 -2.063 1.00 52.52 C ATOM 21 O TRP A 3 -2.636 4.327 -2.364 1.00 31.40 O ATOM 22 CB TRP A 3 -3.362 1.617 -0.768 1.00 12.41 C ATOM 23 CG TRP A 3 -2.380 1.625 0.364 1.00 43.21 C ATOM 24 CD1 TRP A 3 -1.717 0.549 0.881 1.00 11.05 C ATOM 25 CD2 TRP A 3 -1.951 2.764 1.119 1.00 71.22 C ATOM 26 NE1 TRP A 3 -0.902 0.950 1.913 1.00 53.03 N ATOM 27 CE2 TRP A 3 -1.027 2.304 2.078 1.00 50.14 C ATOM 28 CE3 TRP A 3 -2.256 4.127 1.077 1.00 71.11 C ATOM 29 CZ2 TRP A 3 -0.409 3.160 2.985 1.00 24.00 C ATOM 30 CZ3 TRP A 3 -1.642 4.975 1.978 1.00 23.15 C ATOM 31 CH2 TRP A 3 -0.726 4.490 2.922 1.00 60.45 C ATOM 0 H TRP A 3 -1.427 0.344 -1.724 1.00 0.12 H new ATOM 0 HA TRP A 3 -3.512 1.988 -2.879 1.00 60.45 H new ATOM 0 HB2 TRP A 3 -4.150 2.341 -0.561 1.00 12.41 H new ATOM 0 HB3 TRP A 3 -3.836 0.637 -0.821 1.00 12.41 H new ATOM 0 HD1 TRP A 3 -1.818 -0.468 0.531 1.00 11.05 H new ATOM 0 HE1 TRP A 3 -0.302 0.338 2.466 1.00 53.03 H new ATOM 0 HE3 TRP A 3 -2.959 4.511 0.353 1.00 71.11 H new ATOM 0 HZ2 TRP A 3 0.296 2.788 3.713 1.00 24.00 H new ATOM 0 HZ3 TRP A 3 -1.872 6.030 1.955 1.00 23.15 H new ATOM 0 HH2 TRP A 3 -0.262 5.179 3.612 1.00 60.45 H new ATOM 42 N LYS A 4 -0.764 3.288 -1.674 1.00 1.02 N ATOM 43 CA LYS A 4 0.014 4.517 -1.576 1.00 42.34 C ATOM 44 C LYS A 4 0.330 5.072 -2.962 1.00 3.35 C ATOM 45 O LYS A 4 0.445 6.284 -3.144 1.00 22.55 O ATOM 46 CB LYS A 4 1.313 4.263 -0.808 1.00 43.34 C ATOM 47 CG LYS A 4 2.003 5.534 -0.342 1.00 73.04 C ATOM 48 CD LYS A 4 3.514 5.420 -0.451 1.00 40.51 C ATOM 49 CE LYS A 4 4.027 6.034 -1.745 1.00 5.55 C ATOM 50 NZ LYS A 4 4.170 7.513 -1.638 1.00 63.02 N ATOM 0 H LYS A 4 -0.251 2.444 -1.421 1.00 1.02 H new ATOM 0 HA LYS A 4 -0.582 5.253 -1.036 1.00 42.34 H new ATOM 0 HB2 LYS A 4 1.097 3.638 0.059 1.00 43.34 H new ATOM 0 HB3 LYS A 4 1.997 3.700 -1.444 1.00 43.34 H new ATOM 0 HG2 LYS A 4 1.657 6.377 -0.940 1.00 73.04 H new ATOM 0 HG3 LYS A 4 1.726 5.741 0.692 1.00 73.04 H new ATOM 0 HD2 LYS A 4 3.980 5.918 0.399 1.00 40.51 H new ATOM 0 HD3 LYS A 4 3.805 4.371 -0.404 1.00 40.51 H new ATOM 0 HE2 LYS A 4 4.991 5.593 -1.999 1.00 5.55 H new ATOM 0 HE3 LYS A 4 3.342 5.793 -2.558 1.00 5.55 H new ATOM 0 HZ1 LYS A 4 4.522 7.894 -2.540 1.00 63.02 H new ATOM 0 HZ2 LYS A 4 3.245 7.936 -1.421 1.00 63.02 H new ATOM 0 HZ3 LYS A 4 4.843 7.743 -0.879 1.00 63.02 H new ATOM 64 N ASN A 5 0.468 4.178 -3.935 1.00 43.11 N ATOM 65 CA ASN A 5 0.770 4.579 -5.304 1.00 41.43 C ATOM 66 C ASN A 5 -0.251 5.593 -5.812 1.00 2.44 C ATOM 67 O ASN A 5 0.103 6.567 -6.476 1.00 41.43 O ATOM 68 CB ASN A 5 0.791 3.356 -6.223 1.00 52.45 C ATOM 69 CG ASN A 5 0.970 3.732 -7.682 1.00 5.03 C ATOM 70 OD1 ASN A 5 2.089 3.751 -8.196 1.00 72.22 O ATOM 71 ND2 ASN A 5 -0.134 4.034 -8.355 1.00 64.21 N ATOM 0 H ASN A 5 0.376 3.171 -3.801 1.00 43.11 H new ATOM 0 HA ASN A 5 1.754 5.047 -5.310 1.00 41.43 H new ATOM 0 HB2 ASN A 5 1.600 2.691 -5.920 1.00 52.45 H new ATOM 0 HB3 ASN A 5 -0.139 2.800 -6.105 1.00 52.45 H new ATOM 0 HD21 ASN A 5 -0.076 4.295 -9.339 1.00 64.21 H new ATOM 0 HD22 ASN A 5 -1.040 4.005 -7.888 1.00 64.21 H new ATOM 78 N PHE A 6 -1.519 5.358 -5.493 1.00 32.21 N ATOM 79 CA PHE A 6 -2.592 6.250 -5.916 1.00 72.03 C ATOM 80 C PHE A 6 -2.407 7.643 -5.322 1.00 15.20 C ATOM 81 O PHE A 6 -2.522 8.649 -6.023 1.00 35.42 O ATOM 82 CB PHE A 6 -3.951 5.682 -5.500 1.00 64.22 C ATOM 83 CG PHE A 6 -5.105 6.269 -6.262 1.00 24.15 C ATOM 84 CD1 PHE A 6 -5.471 7.592 -6.078 1.00 13.41 C ATOM 85 CD2 PHE A 6 -5.823 5.497 -7.160 1.00 51.15 C ATOM 86 CE1 PHE A 6 -6.532 8.136 -6.777 1.00 75.01 C ATOM 87 CE2 PHE A 6 -6.885 6.035 -7.863 1.00 2.32 C ATOM 88 CZ PHE A 6 -7.241 7.356 -7.670 1.00 23.10 C ATOM 0 H PHE A 6 -1.829 4.557 -4.943 1.00 32.21 H new ATOM 0 HA PHE A 6 -2.557 6.330 -7.003 1.00 72.03 H new ATOM 0 HB2 PHE A 6 -3.943 4.601 -5.643 1.00 64.22 H new ATOM 0 HB3 PHE A 6 -4.100 5.861 -4.435 1.00 64.22 H new ATOM 0 HD1 PHE A 6 -4.921 8.206 -5.380 1.00 13.41 H new ATOM 0 HD2 PHE A 6 -5.550 4.463 -7.313 1.00 51.15 H new ATOM 0 HE1 PHE A 6 -6.806 9.169 -6.625 1.00 75.01 H new ATOM 0 HE2 PHE A 6 -7.436 5.423 -8.562 1.00 2.32 H new ATOM 0 HZ PHE A 6 -8.072 7.778 -8.216 1.00 23.10 H new ATOM 98 N TRP A 7 -2.121 7.693 -4.026 1.00 53.51 N ATOM 99 CA TRP A 7 -1.921 8.963 -3.337 1.00 12.05 C ATOM 100 C TRP A 7 -0.765 9.742 -3.955 1.00 33.15 C ATOM 101 O TRP A 7 -0.817 10.967 -4.060 1.00 43.24 O ATOM 102 CB TRP A 7 -1.653 8.723 -1.850 1.00 35.21 C ATOM 103 CG TRP A 7 -2.857 8.237 -1.100 1.00 52.25 C ATOM 104 CD1 TRP A 7 -2.937 7.128 -0.308 1.00 4.15 C ATOM 105 CD2 TRP A 7 -4.154 8.844 -1.076 1.00 3.11 C ATOM 106 NE1 TRP A 7 -4.205 7.009 0.209 1.00 65.04 N ATOM 107 CE2 TRP A 7 -4.970 8.050 -0.247 1.00 21.31 C ATOM 108 CE3 TRP A 7 -4.704 9.982 -1.671 1.00 51.14 C ATOM 109 CZ2 TRP A 7 -6.305 8.358 -0.002 1.00 13.13 C ATOM 110 CZ3 TRP A 7 -6.030 10.287 -1.427 1.00 63.33 C ATOM 111 CH2 TRP A 7 -6.818 9.478 -0.598 1.00 11.11 C ATOM 0 H TRP A 7 -2.022 6.870 -3.432 1.00 53.51 H new ATOM 0 HA TRP A 7 -2.831 9.553 -3.445 1.00 12.05 H new ATOM 0 HB2 TRP A 7 -0.850 7.993 -1.746 1.00 35.21 H new ATOM 0 HB3 TRP A 7 -1.302 9.650 -1.397 1.00 35.21 H new ATOM 0 HD1 TRP A 7 -2.123 6.444 -0.116 1.00 4.15 H new ATOM 0 HE1 TRP A 7 -4.524 6.266 0.831 1.00 65.04 H new ATOM 0 HE3 TRP A 7 -4.104 10.612 -2.310 1.00 51.14 H new ATOM 0 HZ2 TRP A 7 -6.915 7.735 0.636 1.00 13.13 H new ATOM 0 HZ3 TRP A 7 -6.466 11.164 -1.883 1.00 63.33 H new ATOM 0 HH2 TRP A 7 -7.851 9.743 -0.426 1.00 11.11 H new ATOM 122 N SER A 8 0.276 9.023 -4.361 1.00 44.43 N ATOM 123 CA SER A 8 1.447 9.649 -4.966 1.00 31.52 C ATOM 124 C SER A 8 1.063 10.414 -6.229 1.00 32.34 C ATOM 125 O SER A 8 1.607 11.481 -6.510 1.00 52.43 O ATOM 126 CB SER A 8 2.502 8.591 -5.297 1.00 52.35 C ATOM 127 OG SER A 8 3.810 9.128 -5.201 1.00 53.24 O ATOM 0 H SER A 8 0.333 8.008 -4.282 1.00 44.43 H new ATOM 0 HA SER A 8 1.863 10.355 -4.248 1.00 31.52 H new ATOM 0 HB2 SER A 8 2.401 7.747 -4.615 1.00 52.35 H new ATOM 0 HB3 SER A 8 2.335 8.209 -6.304 1.00 52.35 H new ATOM 0 HG SER A 8 4.466 8.432 -5.415 1.00 53.24 H new ATOM 133 N SER A 9 0.122 9.859 -6.986 1.00 15.23 N ATOM 134 CA SER A 9 -0.334 10.486 -8.221 1.00 2.31 C ATOM 135 C SER A 9 -1.052 11.801 -7.930 1.00 65.23 C ATOM 136 O SER A 9 -0.703 12.847 -8.479 1.00 64.11 O ATOM 137 CB SER A 9 -1.264 9.542 -8.984 1.00 74.12 C ATOM 138 OG SER A 9 -0.538 8.479 -9.577 1.00 12.12 O ATOM 0 H SER A 9 -0.339 8.976 -6.766 1.00 15.23 H new ATOM 0 HA SER A 9 0.541 10.698 -8.836 1.00 2.31 H new ATOM 0 HB2 SER A 9 -2.015 9.139 -8.305 1.00 74.12 H new ATOM 0 HB3 SER A 9 -1.797 10.097 -9.756 1.00 74.12 H new ATOM 0 HG SER A 9 -1.156 7.889 -10.057 1.00 12.12 H new ATOM 144 N LEU A 10 -2.056 11.740 -7.064 1.00 34.34 N ATOM 145 CA LEU A 10 -2.825 12.925 -6.698 1.00 60.45 C ATOM 146 C LEU A 10 -1.903 14.057 -6.256 1.00 73.41 C ATOM 147 O LEU A 10 -2.088 15.209 -6.647 1.00 2.31 O ATOM 148 CB LEU A 10 -3.814 12.591 -5.580 1.00 71.44 C ATOM 149 CG LEU A 10 -4.721 11.384 -5.825 1.00 21.11 C ATOM 150 CD1 LEU A 10 -5.688 11.199 -4.666 1.00 1.33 C ATOM 151 CD2 LEU A 10 -5.480 11.543 -7.134 1.00 45.54 C ATOM 0 H LEU A 10 -2.358 10.882 -6.601 1.00 34.34 H new ATOM 0 HA LEU A 10 -3.379 13.254 -7.577 1.00 60.45 H new ATOM 0 HB2 LEU A 10 -3.250 12.417 -4.664 1.00 71.44 H new ATOM 0 HB3 LEU A 10 -4.443 13.464 -5.406 1.00 71.44 H new ATOM 0 HG LEU A 10 -4.096 10.494 -5.896 1.00 21.11 H new ATOM 0 HD11 LEU A 10 -6.325 10.336 -4.858 1.00 1.33 H new ATOM 0 HD12 LEU A 10 -5.126 11.038 -3.746 1.00 1.33 H new ATOM 0 HD13 LEU A 10 -6.307 12.091 -4.562 1.00 1.33 H new ATOM 0 HD21 LEU A 10 -6.120 10.675 -7.291 1.00 45.54 H new ATOM 0 HD22 LEU A 10 -6.093 12.443 -7.092 1.00 45.54 H new ATOM 0 HD23 LEU A 10 -4.771 11.625 -7.958 1.00 45.54 H new ATOM 163 N ARG A 11 -0.910 13.719 -5.440 1.00 43.25 N ATOM 164 CA ARG A 11 0.042 14.707 -4.946 1.00 33.01 C ATOM 165 C ARG A 11 0.700 15.454 -6.102 1.00 41.10 C ATOM 166 O ARG A 11 0.662 16.683 -6.163 1.00 43.23 O ATOM 167 CB ARG A 11 1.111 14.030 -4.087 1.00 5.54 C ATOM 168 CG ARG A 11 0.896 14.210 -2.593 1.00 32.32 C ATOM 169 CD ARG A 11 1.715 13.213 -1.788 1.00 63.12 C ATOM 170 NE ARG A 11 1.263 13.125 -0.402 1.00 71.44 N ATOM 171 CZ ARG A 11 1.504 14.059 0.510 1.00 22.04 C ATOM 172 NH1 ARG A 11 2.189 15.147 0.186 1.00 65.54 N ATOM 173 NH2 ARG A 11 1.059 13.907 1.751 1.00 23.32 N ATOM 0 H ARG A 11 -0.744 12.769 -5.107 1.00 43.25 H new ATOM 0 HA ARG A 11 -0.503 15.427 -4.335 1.00 33.01 H new ATOM 0 HB2 ARG A 11 1.129 12.965 -4.317 1.00 5.54 H new ATOM 0 HB3 ARG A 11 2.088 14.431 -4.356 1.00 5.54 H new ATOM 0 HG2 ARG A 11 1.170 15.225 -2.305 1.00 32.32 H new ATOM 0 HG3 ARG A 11 -0.161 14.087 -2.359 1.00 32.32 H new ATOM 0 HD2 ARG A 11 1.649 12.230 -2.254 1.00 63.12 H new ATOM 0 HD3 ARG A 11 2.765 13.506 -1.809 1.00 63.12 H new ATOM 0 HE ARG A 11 0.733 12.301 -0.119 1.00 71.44 H new ATOM 0 HH11 ARG A 11 2.533 15.268 -0.767 1.00 65.54 H new ATOM 0 HH12 ARG A 11 2.372 15.863 0.889 1.00 65.54 H new ATOM 0 HH21 ARG A 11 0.531 13.072 2.005 1.00 23.32 H new ATOM 0 HH22 ARG A 11 1.245 14.625 2.451 1.00 23.32 H new ATOM 187 N LYS A 12 1.304 14.704 -7.017 1.00 60.51 N ATOM 188 CA LYS A 12 1.971 15.293 -8.172 1.00 74.12 C ATOM 189 C LYS A 12 0.994 16.125 -8.998 1.00 65.40 C ATOM 190 O LYS A 12 1.379 17.113 -9.621 1.00 50.22 O ATOM 191 CB LYS A 12 2.588 14.197 -9.044 1.00 44.53 C ATOM 192 CG LYS A 12 4.079 14.009 -8.819 1.00 34.20 C ATOM 193 CD LYS A 12 4.386 13.681 -7.367 1.00 60.15 C ATOM 194 CE LYS A 12 4.821 14.918 -6.597 1.00 23.12 C ATOM 195 NZ LYS A 12 5.989 14.640 -5.715 1.00 73.31 N ATOM 0 H LYS A 12 1.345 13.685 -6.981 1.00 60.51 H new ATOM 0 HA LYS A 12 2.763 15.948 -7.809 1.00 74.12 H new ATOM 0 HB2 LYS A 12 2.077 13.255 -8.845 1.00 44.53 H new ATOM 0 HB3 LYS A 12 2.415 14.438 -10.093 1.00 44.53 H new ATOM 0 HG2 LYS A 12 4.447 13.207 -9.460 1.00 34.20 H new ATOM 0 HG3 LYS A 12 4.609 14.917 -9.108 1.00 34.20 H new ATOM 0 HD2 LYS A 12 3.503 13.249 -6.896 1.00 60.15 H new ATOM 0 HD3 LYS A 12 5.172 12.927 -7.321 1.00 60.15 H new ATOM 0 HE2 LYS A 12 5.077 15.712 -7.299 1.00 23.12 H new ATOM 0 HE3 LYS A 12 3.989 15.282 -5.994 1.00 23.12 H new ATOM 0 HZ1 LYS A 12 6.255 15.508 -5.207 1.00 73.31 H new ATOM 0 HZ2 LYS A 12 5.737 13.901 -5.028 1.00 73.31 H new ATOM 0 HZ3 LYS A 12 6.791 14.317 -6.293 1.00 73.31 H new ATOM 209 N GLY A 13 -0.271 15.718 -8.997 1.00 34.33 N ATOM 210 CA GLY A 13 -1.283 16.438 -9.748 1.00 62.32 C ATOM 211 C GLY A 13 -1.618 17.781 -9.130 1.00 64.15 C ATOM 212 O GLY A 13 -1.621 18.804 -9.816 1.00 33.24 O ATOM 0 H GLY A 13 -0.614 14.902 -8.489 1.00 34.33 H new ATOM 0 HA2 GLY A 13 -0.934 16.589 -10.770 1.00 62.32 H new ATOM 0 HA3 GLY A 13 -2.187 15.832 -9.806 1.00 62.32 H new ATOM 216 N PHE A 14 -1.901 17.779 -7.832 1.00 52.12 N ATOM 217 CA PHE A 14 -2.242 19.007 -7.122 1.00 62.44 C ATOM 218 C PHE A 14 -1.048 19.956 -7.073 1.00 61.45 C ATOM 219 O PHE A 14 -1.212 21.173 -6.990 1.00 43.00 O ATOM 220 CB PHE A 14 -2.711 18.686 -5.702 1.00 33.11 C ATOM 221 CG PHE A 14 -3.345 19.854 -5.002 1.00 2.01 C ATOM 222 CD1 PHE A 14 -2.561 20.838 -4.420 1.00 35.21 C ATOM 223 CD2 PHE A 14 -4.723 19.969 -4.926 1.00 75.23 C ATOM 224 CE1 PHE A 14 -3.142 21.913 -3.775 1.00 10.25 C ATOM 225 CE2 PHE A 14 -5.310 21.042 -4.283 1.00 2.35 C ATOM 226 CZ PHE A 14 -4.518 22.016 -3.707 1.00 2.32 C ATOM 0 H PHE A 14 -1.901 16.941 -7.250 1.00 52.12 H new ATOM 0 HA PHE A 14 -3.052 19.497 -7.663 1.00 62.44 H new ATOM 0 HB2 PHE A 14 -3.426 17.864 -5.741 1.00 33.11 H new ATOM 0 HB3 PHE A 14 -1.859 18.340 -5.116 1.00 33.11 H new ATOM 0 HD1 PHE A 14 -1.485 20.764 -4.471 1.00 35.21 H new ATOM 0 HD2 PHE A 14 -5.347 19.210 -5.375 1.00 75.23 H new ATOM 0 HE1 PHE A 14 -2.521 22.673 -3.324 1.00 10.25 H new ATOM 0 HE2 PHE A 14 -6.386 21.119 -4.231 1.00 2.35 H new ATOM 0 HZ PHE A 14 -4.973 22.856 -3.204 1.00 2.32 H new ATOM 236 N TYR A 15 0.153 19.389 -7.125 1.00 54.44 N ATOM 237 CA TYR A 15 1.375 20.184 -7.084 1.00 33.51 C ATOM 238 C TYR A 15 1.412 21.186 -8.234 1.00 25.52 C ATOM 239 O TYR A 15 1.978 22.272 -8.107 1.00 65.53 O ATOM 240 CB TYR A 15 2.602 19.273 -7.146 1.00 20.21 C ATOM 241 CG TYR A 15 3.748 19.741 -6.277 1.00 73.41 C ATOM 242 CD1 TYR A 15 4.388 20.948 -6.528 1.00 15.14 C ATOM 243 CD2 TYR A 15 4.190 18.975 -5.205 1.00 14.21 C ATOM 244 CE1 TYR A 15 5.435 21.379 -5.737 1.00 21.11 C ATOM 245 CE2 TYR A 15 5.235 19.399 -4.408 1.00 25.21 C ATOM 246 CZ TYR A 15 5.855 20.601 -4.678 1.00 43.02 C ATOM 247 OH TYR A 15 6.898 21.027 -3.887 1.00 55.33 O ATOM 0 H TYR A 15 0.306 18.383 -7.196 1.00 54.44 H new ATOM 0 HA TYR A 15 1.388 20.737 -6.145 1.00 33.51 H new ATOM 0 HB2 TYR A 15 2.313 18.267 -6.841 1.00 20.21 H new ATOM 0 HB3 TYR A 15 2.944 19.207 -8.179 1.00 20.21 H new ATOM 0 HD1 TYR A 15 4.061 21.560 -7.356 1.00 15.14 H new ATOM 0 HD2 TYR A 15 3.708 18.032 -4.992 1.00 14.21 H new ATOM 0 HE1 TYR A 15 5.922 22.320 -5.946 1.00 21.11 H new ATOM 0 HE2 TYR A 15 5.565 18.792 -3.578 1.00 25.21 H new ATOM 0 HH TYR A 15 7.068 20.364 -3.185 1.00 55.33 H new ATOM 257 N ASP A 16 0.805 20.813 -9.355 1.00 21.42 N ATOM 258 CA ASP A 16 0.767 21.678 -10.528 1.00 33.11 C ATOM 259 C ASP A 16 -0.596 22.350 -10.663 1.00 72.21 C ATOM 260 O ASP A 16 -1.084 22.570 -11.771 1.00 2.41 O ATOM 261 CB ASP A 16 1.081 20.875 -11.791 1.00 73.21 C ATOM 262 CG ASP A 16 1.911 21.662 -12.786 1.00 72.21 C ATOM 263 OD1 ASP A 16 3.155 21.634 -12.675 1.00 54.10 O ATOM 264 OD2 ASP A 16 1.317 22.305 -13.676 1.00 73.45 O ATOM 0 H ASP A 16 0.332 19.917 -9.476 1.00 21.42 H new ATOM 0 HA ASP A 16 1.523 22.453 -10.402 1.00 33.11 H new ATOM 0 HB2 ASP A 16 1.615 19.965 -11.516 1.00 73.21 H new ATOM 0 HB3 ASP A 16 0.148 20.567 -12.263 1.00 73.21 H new ATOM 269 N GLY A 17 -1.207 22.672 -9.527 1.00 11.01 N ATOM 270 CA GLY A 17 -2.508 23.314 -9.541 1.00 15.15 C ATOM 271 C GLY A 17 -2.559 24.542 -8.653 1.00 24.34 C ATOM 272 O GLY A 17 -2.968 25.616 -9.091 1.00 71.14 O ATOM 0 H GLY A 17 -0.824 22.500 -8.597 1.00 11.01 H new ATOM 0 HA2 GLY A 17 -2.758 23.598 -10.563 1.00 15.15 H new ATOM 0 HA3 GLY A 17 -3.265 22.601 -9.214 1.00 15.15 H new ATOM 276 N GLU A 18 -2.142 24.382 -7.400 1.00 75.22 N ATOM 277 CA GLU A 18 -2.145 25.486 -6.448 1.00 44.44 C ATOM 278 C GLU A 18 -0.812 26.230 -6.475 1.00 32.25 C ATOM 279 O GLU A 18 -0.776 27.457 -6.561 1.00 65.22 O ATOM 280 CB GLU A 18 -2.426 24.971 -5.035 1.00 61.15 C ATOM 281 CG GLU A 18 -2.569 26.075 -4.002 1.00 14.31 C ATOM 282 CD GLU A 18 -3.997 26.569 -3.870 1.00 51.11 C ATOM 283 OE1 GLU A 18 -4.675 26.708 -4.910 1.00 64.52 O ATOM 284 OE2 GLU A 18 -4.437 26.817 -2.728 1.00 43.11 O ATOM 0 H GLU A 18 -1.798 23.499 -7.022 1.00 75.22 H new ATOM 0 HA GLU A 18 -2.935 26.179 -6.737 1.00 44.44 H new ATOM 0 HB2 GLU A 18 -3.340 24.377 -5.049 1.00 61.15 H new ATOM 0 HB3 GLU A 18 -1.618 24.305 -4.733 1.00 61.15 H new ATOM 0 HG2 GLU A 18 -2.224 25.709 -3.035 1.00 14.31 H new ATOM 0 HG3 GLU A 18 -1.924 26.910 -4.276 1.00 14.31 H new ATOM 291 N ALA A 19 0.280 25.477 -6.398 1.00 63.22 N ATOM 292 CA ALA A 19 1.615 26.063 -6.415 1.00 33.05 C ATOM 293 C ALA A 19 1.869 26.813 -7.718 1.00 11.14 C ATOM 294 O ALA A 19 2.694 27.724 -7.770 1.00 13.51 O ATOM 295 CB ALA A 19 2.668 24.984 -6.210 1.00 73.14 C ATOM 0 H ALA A 19 0.267 24.460 -6.323 1.00 63.22 H new ATOM 0 HA ALA A 19 1.681 26.779 -5.596 1.00 33.05 H new ATOM 0 HB1 ALA A 19 3.660 25.436 -6.225 1.00 73.14 H new ATOM 0 HB2 ALA A 19 2.506 24.496 -5.249 1.00 73.14 H new ATOM 0 HB3 ALA A 19 2.593 24.246 -7.009 1.00 73.14 H new ATOM 301 N GLY A 20 1.155 26.423 -8.769 1.00 72.31 N ATOM 302 CA GLY A 20 1.319 27.069 -10.058 1.00 73.53 C ATOM 303 C GLY A 20 1.071 28.562 -9.994 1.00 54.50 C ATOM 304 O GLY A 20 1.614 29.324 -10.795 1.00 30.34 O ATOM 0 H GLY A 20 0.466 25.671 -8.751 1.00 72.31 H new ATOM 0 HA2 GLY A 20 2.329 26.887 -10.426 1.00 73.53 H new ATOM 0 HA3 GLY A 20 0.632 26.620 -10.776 1.00 73.53 H new ATOM 308 N ARG A 21 0.246 28.983 -9.040 1.00 45.42 N ATOM 309 CA ARG A 21 -0.075 30.396 -8.877 1.00 1.03 C ATOM 310 C ARG A 21 0.863 31.054 -7.869 1.00 22.22 C ATOM 311 O ARG A 21 1.300 32.188 -8.061 1.00 13.21 O ATOM 312 CB ARG A 21 -1.526 30.562 -8.422 1.00 72.52 C ATOM 313 CG ARG A 21 -2.152 31.879 -8.850 1.00 61.00 C ATOM 314 CD ARG A 21 -3.528 32.069 -8.231 1.00 3.32 C ATOM 315 NE ARG A 21 -3.660 33.370 -7.580 1.00 24.24 N ATOM 316 CZ ARG A 21 -4.828 33.942 -7.311 1.00 41.11 C ATOM 317 NH1 ARG A 21 -5.959 33.332 -7.636 1.00 31.42 N ATOM 318 NH2 ARG A 21 -4.866 35.128 -6.716 1.00 72.51 N ATOM 0 H ARG A 21 -0.212 28.366 -8.369 1.00 45.42 H new ATOM 0 HA ARG A 21 0.055 30.886 -9.842 1.00 1.03 H new ATOM 0 HB2 ARG A 21 -2.120 29.740 -8.823 1.00 72.52 H new ATOM 0 HB3 ARG A 21 -1.568 30.486 -7.335 1.00 72.52 H new ATOM 0 HG2 ARG A 21 -1.503 32.704 -8.557 1.00 61.00 H new ATOM 0 HG3 ARG A 21 -2.233 31.908 -9.937 1.00 61.00 H new ATOM 0 HD2 ARG A 21 -4.290 31.972 -9.004 1.00 3.32 H new ATOM 0 HD3 ARG A 21 -3.710 31.279 -7.503 1.00 3.32 H new ATOM 0 HE ARG A 21 -2.808 33.866 -7.318 1.00 24.24 H new ATOM 0 HH11 ARG A 21 -5.934 32.421 -8.094 1.00 31.42 H new ATOM 0 HH12 ARG A 21 -6.855 33.774 -7.428 1.00 31.42 H new ATOM 0 HH21 ARG A 21 -3.998 35.601 -6.465 1.00 72.51 H new ATOM 0 HH22 ARG A 21 -5.764 35.567 -6.510 1.00 72.51 H new ATOM 332 N ALA A 22 1.168 30.333 -6.794 1.00 42.54 N ATOM 333 CA ALA A 22 2.055 30.846 -5.757 1.00 50.25 C ATOM 334 C ALA A 22 2.671 29.709 -4.950 1.00 34.42 C ATOM 335 O ALA A 22 1.966 28.809 -4.491 1.00 1.15 O ATOM 336 CB ALA A 22 1.301 31.798 -4.841 1.00 53.54 C ATOM 0 H ALA A 22 0.814 29.393 -6.619 1.00 42.54 H new ATOM 0 HA ALA A 22 2.864 31.391 -6.243 1.00 50.25 H new ATOM 0 HB1 ALA A 22 1.976 32.173 -4.072 1.00 53.54 H new ATOM 0 HB2 ALA A 22 0.914 32.634 -5.424 1.00 53.54 H new ATOM 0 HB3 ALA A 22 0.472 31.270 -4.370 1.00 53.54 H new ATOM 342 N ILE A 23 3.988 29.754 -4.781 1.00 52.32 N ATOM 343 CA ILE A 23 4.697 28.727 -4.029 1.00 1.25 C ATOM 344 C ILE A 23 4.905 29.153 -2.579 1.00 45.02 C ATOM 345 O ILE A 23 4.798 28.340 -1.661 1.00 54.00 O ATOM 346 CB ILE A 23 6.065 28.410 -4.660 1.00 44.14 C ATOM 347 CG1 ILE A 23 5.909 28.134 -6.157 1.00 54.22 C ATOM 348 CG2 ILE A 23 6.709 27.222 -3.962 1.00 32.33 C ATOM 349 CD1 ILE A 23 7.222 27.898 -6.869 1.00 4.01 C ATOM 0 H ILE A 23 4.586 30.491 -5.155 1.00 52.32 H new ATOM 0 HA ILE A 23 4.077 27.831 -4.057 1.00 1.25 H new ATOM 0 HB ILE A 23 6.715 29.276 -4.534 1.00 44.14 H new ATOM 0 HG12 ILE A 23 5.270 27.261 -6.292 1.00 54.22 H new ATOM 0 HG13 ILE A 23 5.399 28.978 -6.622 1.00 54.22 H new ATOM 0 HG21 ILE A 23 7.675 27.011 -4.420 1.00 32.33 H new ATOM 0 HG22 ILE A 23 6.851 27.453 -2.906 1.00 32.33 H new ATOM 0 HG23 ILE A 23 6.063 26.349 -4.059 1.00 32.33 H new ATOM 0 HD11 ILE A 23 7.034 27.709 -7.926 1.00 4.01 H new ATOM 0 HD12 ILE A 23 7.856 28.779 -6.765 1.00 4.01 H new ATOM 0 HD13 ILE A 23 7.724 27.036 -6.430 1.00 4.01 H new ATOM 361 N ARG A 24 5.203 30.433 -2.381 1.00 50.13 N ATOM 362 CA ARG A 24 5.426 30.968 -1.043 1.00 72.34 C ATOM 363 C ARG A 24 4.401 32.048 -0.712 1.00 13.30 C ATOM 364 O ARG A 24 3.988 32.194 0.439 1.00 40.43 O ATOM 365 CB ARG A 24 6.840 31.539 -0.928 1.00 62.03 C ATOM 366 CG ARG A 24 7.866 30.532 -0.435 1.00 33.44 C ATOM 367 CD ARG A 24 8.369 29.649 -1.566 1.00 33.31 C ATOM 368 NE ARG A 24 8.712 28.307 -1.102 1.00 52.00 N ATOM 369 CZ ARG A 24 9.750 28.044 -0.316 1.00 51.20 C ATOM 370 NH1 ARG A 24 10.542 29.026 0.092 1.00 10.10 N ATOM 371 NH2 ARG A 24 9.997 26.797 0.064 1.00 40.11 N ATOM 0 H ARG A 24 5.296 31.119 -3.130 1.00 50.13 H new ATOM 0 HA ARG A 24 5.312 30.152 -0.329 1.00 72.34 H new ATOM 0 HB2 ARG A 24 7.151 31.914 -1.903 1.00 62.03 H new ATOM 0 HB3 ARG A 24 6.824 32.391 -0.248 1.00 62.03 H new ATOM 0 HG2 ARG A 24 8.706 31.059 0.018 1.00 33.44 H new ATOM 0 HG3 ARG A 24 7.423 29.911 0.343 1.00 33.44 H new ATOM 0 HD2 ARG A 24 7.604 29.581 -2.340 1.00 33.31 H new ATOM 0 HD3 ARG A 24 9.245 30.109 -2.023 1.00 33.31 H new ATOM 0 HE ARG A 24 8.122 27.529 -1.398 1.00 52.00 H new ATOM 0 HH11 ARG A 24 10.355 29.986 -0.198 1.00 10.10 H new ATOM 0 HH12 ARG A 24 11.338 28.822 0.696 1.00 10.10 H new ATOM 0 HH21 ARG A 24 9.390 26.039 -0.247 1.00 40.11 H new ATOM 0 HH22 ARG A 24 10.794 26.596 0.668 1.00 40.11 H new ATOM 385 N ARG A 25 3.995 32.803 -1.728 1.00 12.02 N ATOM 386 CA ARG A 25 3.020 33.871 -1.544 1.00 53.21 C ATOM 387 C ARG A 25 1.597 33.320 -1.573 1.00 23.34 C ATOM 388 O ARG A 25 0.774 33.656 -0.721 1.00 73.25 O ATOM 389 CB ARG A 25 3.187 34.936 -2.630 1.00 22.22 C ATOM 390 CG ARG A 25 4.037 36.119 -2.197 1.00 1.24 C ATOM 391 CD ARG A 25 4.295 37.073 -3.353 1.00 32.14 C ATOM 392 NE ARG A 25 4.163 38.470 -2.949 1.00 53.33 N ATOM 393 CZ ARG A 25 4.207 39.488 -3.801 1.00 45.52 C ATOM 394 NH1 ARG A 25 4.380 39.266 -5.097 1.00 35.01 N ATOM 395 NH2 ARG A 25 4.079 40.732 -3.358 1.00 4.44 N ATOM 0 H ARG A 25 4.326 32.695 -2.687 1.00 12.02 H new ATOM 0 HA ARG A 25 3.196 34.325 -0.569 1.00 53.21 H new ATOM 0 HB2 ARG A 25 3.638 34.478 -3.510 1.00 22.22 H new ATOM 0 HB3 ARG A 25 2.202 35.297 -2.928 1.00 22.22 H new ATOM 0 HG2 ARG A 25 3.536 36.652 -1.389 1.00 1.24 H new ATOM 0 HG3 ARG A 25 4.987 35.760 -1.801 1.00 1.24 H new ATOM 0 HD2 ARG A 25 5.297 36.903 -3.747 1.00 32.14 H new ATOM 0 HD3 ARG A 25 3.595 36.861 -4.161 1.00 32.14 H new ATOM 0 HE ARG A 25 4.030 38.675 -1.959 1.00 53.33 H new ATOM 0 HH11 ARG A 25 4.480 38.311 -5.442 1.00 35.01 H new ATOM 0 HH12 ARG A 25 4.413 40.050 -5.749 1.00 35.01 H new ATOM 0 HH21 ARG A 25 3.947 40.908 -2.362 1.00 4.44 H new ATOM 0 HH22 ARG A 25 4.113 41.513 -4.013 1.00 4.44 H new TER 409 ARG A 25