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 K(o=0,f=-1.1) 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 3.396 0.168 -0.408 1.00 31.04 N ATOM 2 CA GLY A 1 1.970 -0.055 -0.555 1.00 74.42 C ATOM 3 C GLY A 1 1.461 0.334 -1.929 1.00 71.21 C ATOM 4 O GLY A 1 1.476 1.509 -2.294 1.00 1.01 O ATOM 0 H1 GLY A 1 3.695 -0.113 0.548 1.00 31.04 H new ATOM 0 H2 GLY A 1 3.910 -0.399 -1.112 1.00 31.04 H new ATOM 0 H3 GLY A 1 3.607 1.176 -0.554 1.00 31.04 H new ATOM 0 HA2 GLY A 1 1.749 -1.107 -0.374 1.00 74.42 H new ATOM 0 HA3 GLY A 1 1.436 0.518 0.203 1.00 74.42 H new ATOM 8 N ALA A 2 1.011 -0.655 -2.694 1.00 34.43 N ATOM 9 CA ALA A 2 0.495 -0.410 -4.035 1.00 31.31 C ATOM 10 C ALA A 2 -0.664 0.580 -4.005 1.00 11.21 C ATOM 11 O ALA A 2 -0.921 1.279 -4.985 1.00 42.21 O ATOM 12 CB ALA A 2 0.058 -1.717 -4.679 1.00 61.55 C ATOM 0 H ALA A 2 0.993 -1.634 -2.408 1.00 34.43 H new ATOM 0 HA ALA A 2 1.296 0.027 -4.631 1.00 31.31 H new ATOM 0 HB1 ALA A 2 -0.325 -1.519 -5.680 1.00 61.55 H new ATOM 0 HB2 ALA A 2 0.910 -2.393 -4.744 1.00 61.55 H new ATOM 0 HB3 ALA A 2 -0.725 -2.176 -4.075 1.00 61.55 H new ATOM 18 N TRP A 3 -1.361 0.634 -2.875 1.00 44.15 N ATOM 19 CA TRP A 3 -2.494 1.539 -2.719 1.00 4.31 C ATOM 20 C TRP A 3 -2.021 2.979 -2.547 1.00 62.44 C ATOM 21 O TRP A 3 -2.664 3.915 -3.022 1.00 33.03 O ATOM 22 CB TRP A 3 -3.344 1.122 -1.518 1.00 2.12 C ATOM 23 CG TRP A 3 -2.625 1.248 -0.209 1.00 22.12 C ATOM 24 CD1 TRP A 3 -1.930 0.269 0.442 1.00 32.31 C ATOM 25 CD2 TRP A 3 -2.532 2.420 0.609 1.00 70.42 C ATOM 26 NE1 TRP A 3 -1.411 0.761 1.615 1.00 11.12 N ATOM 27 CE2 TRP A 3 -1.765 2.078 1.740 1.00 13.42 C ATOM 28 CE3 TRP A 3 -3.020 3.724 0.494 1.00 21.04 C ATOM 29 CZ2 TRP A 3 -1.478 2.995 2.748 1.00 31.33 C ATOM 30 CZ3 TRP A 3 -2.734 4.632 1.496 1.00 53.21 C ATOM 31 CH2 TRP A 3 -1.969 4.265 2.611 1.00 63.25 C ATOM 0 H TRP A 3 -1.161 0.062 -2.054 1.00 44.15 H new ATOM 0 HA TRP A 3 -3.101 1.481 -3.623 1.00 4.31 H new ATOM 0 HB2 TRP A 3 -4.245 1.734 -1.490 1.00 2.12 H new ATOM 0 HB3 TRP A 3 -3.665 0.089 -1.650 1.00 2.12 H new ATOM 0 HD1 TRP A 3 -1.807 -0.743 0.087 1.00 32.31 H new ATOM 0 HE1 TRP A 3 -0.853 0.231 2.284 1.00 11.12 H new ATOM 0 HE3 TRP A 3 -3.610 4.017 -0.362 1.00 21.04 H new ATOM 0 HZ2 TRP A 3 -0.888 2.714 3.608 1.00 31.33 H new ATOM 0 HZ3 TRP A 3 -3.107 5.643 1.418 1.00 53.21 H new ATOM 0 HH2 TRP A 3 -1.763 4.998 3.377 1.00 63.25 H new ATOM 42 N LYS A 4 -0.892 3.149 -1.867 1.00 15.12 N ATOM 43 CA LYS A 4 -0.332 4.475 -1.634 1.00 21.34 C ATOM 44 C LYS A 4 0.238 5.059 -2.922 1.00 63.32 C ATOM 45 O LYS A 4 0.310 6.276 -3.084 1.00 73.05 O ATOM 46 CB LYS A 4 0.761 4.408 -0.564 1.00 72.01 C ATOM 47 CG LYS A 4 0.947 5.709 0.197 1.00 0.11 C ATOM 48 CD LYS A 4 2.418 6.021 0.418 1.00 72.54 C ATOM 49 CE LYS A 4 2.637 6.786 1.714 1.00 63.43 C ATOM 50 NZ LYS A 4 2.996 5.879 2.839 1.00 31.32 N ATOM 0 H LYS A 4 -0.347 2.385 -1.468 1.00 15.12 H new ATOM 0 HA LYS A 4 -1.134 5.125 -1.285 1.00 21.34 H new ATOM 0 HB2 LYS A 4 0.518 3.615 0.143 1.00 72.01 H new ATOM 0 HB3 LYS A 4 1.704 4.135 -1.037 1.00 72.01 H new ATOM 0 HG2 LYS A 4 0.480 6.525 -0.355 1.00 0.11 H new ATOM 0 HG3 LYS A 4 0.439 5.644 1.159 1.00 0.11 H new ATOM 0 HD2 LYS A 4 2.988 5.092 0.442 1.00 72.54 H new ATOM 0 HD3 LYS A 4 2.797 6.607 -0.420 1.00 72.54 H new ATOM 0 HE2 LYS A 4 3.430 7.521 1.573 1.00 63.43 H new ATOM 0 HE3 LYS A 4 1.732 7.338 1.967 1.00 63.43 H new ATOM 0 HZ1 LYS A 4 3.137 6.438 3.704 1.00 31.32 H new ATOM 0 HZ2 LYS A 4 2.229 5.194 2.991 1.00 31.32 H new ATOM 0 HZ3 LYS A 4 3.874 5.371 2.609 1.00 31.32 H new ATOM 64 N ASN A 5 0.642 4.182 -3.836 1.00 53.01 N ATOM 65 CA ASN A 5 1.205 4.612 -5.111 1.00 73.51 C ATOM 66 C ASN A 5 0.260 5.572 -5.827 1.00 73.31 C ATOM 67 O ASN A 5 0.662 6.656 -6.250 1.00 20.12 O ATOM 68 CB ASN A 5 1.489 3.400 -6.001 1.00 30.31 C ATOM 69 CG ASN A 5 2.273 3.768 -7.246 1.00 24.45 C ATOM 70 OD1 ASN A 5 2.930 4.808 -7.294 1.00 23.31 O ATOM 71 ND2 ASN A 5 2.208 2.913 -8.260 1.00 53.41 N ATOM 0 H ASN A 5 0.590 3.170 -3.717 1.00 53.01 H new ATOM 0 HA ASN A 5 2.140 5.134 -4.909 1.00 73.51 H new ATOM 0 HB2 ASN A 5 2.046 2.656 -5.431 1.00 30.31 H new ATOM 0 HB3 ASN A 5 0.546 2.938 -6.292 1.00 30.31 H new ATOM 0 HD21 ASN A 5 2.716 3.106 -9.123 1.00 53.41 H new ATOM 0 HD22 ASN A 5 1.651 2.063 -8.175 1.00 53.41 H new ATOM 78 N PHE A 6 -0.999 5.166 -5.959 1.00 42.13 N ATOM 79 CA PHE A 6 -2.002 5.990 -6.624 1.00 63.23 C ATOM 80 C PHE A 6 -2.063 7.381 -6.001 1.00 45.45 C ATOM 81 O PHE A 6 -1.991 8.390 -6.703 1.00 3.51 O ATOM 82 CB PHE A 6 -3.376 5.322 -6.543 1.00 50.05 C ATOM 83 CG PHE A 6 -4.360 5.851 -7.548 1.00 25.01 C ATOM 84 CD1 PHE A 6 -4.809 7.160 -7.475 1.00 21.55 C ATOM 85 CD2 PHE A 6 -4.835 5.039 -8.565 1.00 51.33 C ATOM 86 CE1 PHE A 6 -5.714 7.650 -8.397 1.00 64.45 C ATOM 87 CE2 PHE A 6 -5.739 5.524 -9.491 1.00 74.02 C ATOM 88 CZ PHE A 6 -6.180 6.830 -9.407 1.00 12.35 C ATOM 0 H PHE A 6 -1.349 4.272 -5.614 1.00 42.13 H new ATOM 0 HA PHE A 6 -1.716 6.092 -7.671 1.00 63.23 H new ATOM 0 HB2 PHE A 6 -3.259 4.249 -6.692 1.00 50.05 H new ATOM 0 HB3 PHE A 6 -3.781 5.463 -5.541 1.00 50.05 H new ATOM 0 HD1 PHE A 6 -4.447 7.805 -6.688 1.00 21.55 H new ATOM 0 HD2 PHE A 6 -4.495 4.016 -8.635 1.00 51.33 H new ATOM 0 HE1 PHE A 6 -6.057 8.672 -8.328 1.00 64.45 H new ATOM 0 HE2 PHE A 6 -6.101 4.882 -10.280 1.00 74.02 H new ATOM 0 HZ PHE A 6 -6.888 7.210 -10.129 1.00 12.35 H new ATOM 98 N TRP A 7 -2.196 7.426 -4.681 1.00 1.30 N ATOM 99 CA TRP A 7 -2.267 8.694 -3.963 1.00 32.12 C ATOM 100 C TRP A 7 -1.075 9.581 -4.305 1.00 32.04 C ATOM 101 O TRP A 7 -1.221 10.790 -4.486 1.00 72.44 O ATOM 102 CB TRP A 7 -2.319 8.447 -2.454 1.00 62.33 C ATOM 103 CG TRP A 7 -3.605 7.827 -1.998 1.00 23.34 C ATOM 104 CD1 TRP A 7 -3.748 6.696 -1.245 1.00 5.11 C ATOM 105 CD2 TRP A 7 -4.928 8.302 -2.266 1.00 51.22 C ATOM 106 NE1 TRP A 7 -5.080 6.440 -1.029 1.00 53.25 N ATOM 107 CE2 TRP A 7 -5.825 7.411 -1.645 1.00 10.32 C ATOM 108 CE3 TRP A 7 -5.443 9.395 -2.969 1.00 61.21 C ATOM 109 CZ2 TRP A 7 -7.206 7.581 -1.708 1.00 25.42 C ATOM 110 CZ3 TRP A 7 -6.813 9.561 -3.031 1.00 13.31 C ATOM 111 CH2 TRP A 7 -7.682 8.659 -2.403 1.00 21.12 C ATOM 0 H TRP A 7 -2.257 6.600 -4.086 1.00 1.30 H new ATOM 0 HA TRP A 7 -3.178 9.207 -4.272 1.00 32.12 H new ATOM 0 HB2 TRP A 7 -1.490 7.798 -2.170 1.00 62.33 H new ATOM 0 HB3 TRP A 7 -2.175 9.394 -1.933 1.00 62.33 H new ATOM 0 HD1 TRP A 7 -2.933 6.092 -0.874 1.00 5.11 H new ATOM 0 HE1 TRP A 7 -5.454 5.655 -0.496 1.00 53.25 H new ATOM 0 HE3 TRP A 7 -4.782 10.097 -3.455 1.00 61.21 H new ATOM 0 HZ2 TRP A 7 -7.877 6.886 -1.225 1.00 25.42 H new ATOM 0 HZ3 TRP A 7 -7.222 10.401 -3.573 1.00 13.31 H new ATOM 0 HH2 TRP A 7 -8.748 8.818 -2.469 1.00 21.12 H new ATOM 122 N SER A 8 0.104 8.973 -4.391 1.00 11.32 N ATOM 123 CA SER A 8 1.322 9.710 -4.708 1.00 31.24 C ATOM 124 C SER A 8 1.171 10.469 -6.022 1.00 42.50 C ATOM 125 O SER A 8 1.553 11.635 -6.125 1.00 41.14 O ATOM 126 CB SER A 8 2.514 8.754 -4.791 1.00 53.15 C ATOM 127 OG SER A 8 3.581 9.197 -3.971 1.00 61.42 O ATOM 0 H SER A 8 0.242 7.973 -4.246 1.00 11.32 H new ATOM 0 HA SER A 8 1.499 10.432 -3.911 1.00 31.24 H new ATOM 0 HB2 SER A 8 2.205 7.755 -4.483 1.00 53.15 H new ATOM 0 HB3 SER A 8 2.852 8.679 -5.824 1.00 53.15 H new ATOM 0 HG SER A 8 4.330 8.568 -4.040 1.00 61.42 H new ATOM 133 N SER A 9 0.612 9.800 -7.025 1.00 34.45 N ATOM 134 CA SER A 9 0.413 10.409 -8.334 1.00 62.14 C ATOM 135 C SER A 9 -0.453 11.660 -8.226 1.00 3.31 C ATOM 136 O SER A 9 -0.079 12.732 -8.705 1.00 21.12 O ATOM 137 CB SER A 9 -0.235 9.408 -9.293 1.00 42.10 C ATOM 138 OG SER A 9 0.546 9.245 -10.464 1.00 60.32 O ATOM 0 H SER A 9 0.289 8.835 -6.956 1.00 34.45 H new ATOM 0 HA SER A 9 1.389 10.697 -8.725 1.00 62.14 H new ATOM 0 HB2 SER A 9 -0.353 8.446 -8.794 1.00 42.10 H new ATOM 0 HB3 SER A 9 -1.233 9.752 -9.563 1.00 42.10 H new ATOM 0 HG SER A 9 0.112 8.599 -11.060 1.00 60.32 H new ATOM 144 N LEU A 10 -1.612 11.517 -7.593 1.00 61.32 N ATOM 145 CA LEU A 10 -2.533 12.635 -7.421 1.00 30.35 C ATOM 146 C LEU A 10 -1.841 13.810 -6.738 1.00 42.24 C ATOM 147 O LEU A 10 -2.083 14.968 -7.079 1.00 3.43 O ATOM 148 CB LEU A 10 -3.748 12.198 -6.601 1.00 32.15 C ATOM 149 CG LEU A 10 -4.436 10.909 -7.054 1.00 2.54 C ATOM 150 CD1 LEU A 10 -5.648 10.617 -6.184 1.00 14.15 C ATOM 151 CD2 LEU A 10 -4.839 11.006 -8.518 1.00 4.32 C ATOM 0 H LEU A 10 -1.936 10.638 -7.190 1.00 61.32 H new ATOM 0 HA LEU A 10 -2.865 12.956 -8.408 1.00 30.35 H new ATOM 0 HB2 LEU A 10 -3.436 12.074 -5.564 1.00 32.15 H new ATOM 0 HB3 LEU A 10 -4.482 13.004 -6.619 1.00 32.15 H new ATOM 0 HG LEU A 10 -3.730 10.086 -6.946 1.00 2.54 H new ATOM 0 HD11 LEU A 10 -6.125 9.696 -6.521 1.00 14.15 H new ATOM 0 HD12 LEU A 10 -5.333 10.504 -5.147 1.00 14.15 H new ATOM 0 HD13 LEU A 10 -6.357 11.441 -6.259 1.00 14.15 H new ATOM 0 HD21 LEU A 10 -5.327 10.080 -8.823 1.00 4.32 H new ATOM 0 HD22 LEU A 10 -5.528 11.840 -8.651 1.00 4.32 H new ATOM 0 HD23 LEU A 10 -3.951 11.167 -9.130 1.00 4.32 H new ATOM 163 N ARG A 11 -0.977 13.504 -5.775 1.00 54.25 N ATOM 164 CA ARG A 11 -0.249 14.535 -5.046 1.00 50.33 C ATOM 165 C ARG A 11 0.476 15.472 -6.008 1.00 53.31 C ATOM 166 O ARG A 11 0.346 16.693 -5.919 1.00 14.40 O ATOM 167 CB ARG A 11 0.756 13.897 -4.085 1.00 55.11 C ATOM 168 CG ARG A 11 0.493 14.224 -2.624 1.00 71.02 C ATOM 169 CD ARG A 11 0.907 13.078 -1.714 1.00 12.31 C ATOM 170 NE ARG A 11 2.349 13.056 -1.484 1.00 32.33 N ATOM 171 CZ ARG A 11 2.992 13.965 -0.760 1.00 40.55 C ATOM 172 NH1 ARG A 11 2.324 14.964 -0.200 1.00 4.33 N ATOM 173 NH2 ARG A 11 4.306 13.877 -0.597 1.00 32.14 N ATOM 0 H ARG A 11 -0.764 12.550 -5.482 1.00 54.25 H new ATOM 0 HA ARG A 11 -0.971 15.117 -4.473 1.00 50.33 H new ATOM 0 HB2 ARG A 11 0.735 12.815 -4.216 1.00 55.11 H new ATOM 0 HB3 ARG A 11 1.760 14.230 -4.348 1.00 55.11 H new ATOM 0 HG2 ARG A 11 1.040 15.125 -2.348 1.00 71.02 H new ATOM 0 HG3 ARG A 11 -0.566 14.438 -2.483 1.00 71.02 H new ATOM 0 HD2 ARG A 11 0.389 13.168 -0.759 1.00 12.31 H new ATOM 0 HD3 ARG A 11 0.596 12.132 -2.158 1.00 12.31 H new ATOM 0 HE ARG A 11 2.892 12.301 -1.902 1.00 32.33 H new ATOM 0 HH11 ARG A 11 1.314 15.036 -0.325 1.00 4.33 H new ATOM 0 HH12 ARG A 11 2.820 15.661 0.356 1.00 4.33 H new ATOM 0 HH21 ARG A 11 4.823 13.111 -1.028 1.00 32.14 H new ATOM 0 HH22 ARG A 11 4.799 14.576 -0.041 1.00 32.14 H new ATOM 187 N LYS A 12 1.240 14.892 -6.927 1.00 50.54 N ATOM 188 CA LYS A 12 1.985 15.674 -7.907 1.00 65.10 C ATOM 189 C LYS A 12 1.055 16.592 -8.693 1.00 33.11 C ATOM 190 O LYS A 12 1.440 17.691 -9.090 1.00 65.50 O ATOM 191 CB LYS A 12 2.734 14.746 -8.867 1.00 2.42 C ATOM 192 CG LYS A 12 4.199 14.559 -8.513 1.00 22.14 C ATOM 193 CD LYS A 12 4.365 13.906 -7.150 1.00 55.05 C ATOM 194 CE LYS A 12 4.662 14.936 -6.071 1.00 62.33 C ATOM 195 NZ LYS A 12 5.972 14.682 -5.409 1.00 52.52 N ATOM 0 H LYS A 12 1.360 13.883 -7.014 1.00 50.54 H new ATOM 0 HA LYS A 12 2.706 16.291 -7.370 1.00 65.10 H new ATOM 0 HB2 LYS A 12 2.244 13.773 -8.875 1.00 2.42 H new ATOM 0 HB3 LYS A 12 2.661 15.147 -9.878 1.00 2.42 H new ATOM 0 HG2 LYS A 12 4.682 13.945 -9.273 1.00 22.14 H new ATOM 0 HG3 LYS A 12 4.702 15.526 -8.518 1.00 22.14 H new ATOM 0 HD2 LYS A 12 3.457 13.361 -6.894 1.00 55.05 H new ATOM 0 HD3 LYS A 12 5.174 13.177 -7.191 1.00 55.05 H new ATOM 0 HE2 LYS A 12 4.665 15.933 -6.511 1.00 62.33 H new ATOM 0 HE3 LYS A 12 3.868 14.919 -5.324 1.00 62.33 H new ATOM 0 HZ1 LYS A 12 6.138 15.405 -4.680 1.00 52.52 H new ATOM 0 HZ2 LYS A 12 5.961 13.741 -4.967 1.00 52.52 H new ATOM 0 HZ3 LYS A 12 6.733 14.723 -6.117 1.00 52.52 H new ATOM 209 N GLY A 13 -0.174 16.134 -8.913 1.00 31.12 N ATOM 210 CA GLY A 13 -1.141 16.927 -9.649 1.00 42.41 C ATOM 211 C GLY A 13 -1.579 18.161 -8.886 1.00 55.40 C ATOM 212 O GLY A 13 -1.516 19.276 -9.405 1.00 12.22 O ATOM 0 H GLY A 13 -0.517 15.228 -8.594 1.00 31.12 H new ATOM 0 HA2 GLY A 13 -0.709 17.228 -10.603 1.00 42.41 H new ATOM 0 HA3 GLY A 13 -2.014 16.314 -9.874 1.00 42.41 H new ATOM 216 N PHE A 14 -2.027 17.963 -7.651 1.00 14.23 N ATOM 217 CA PHE A 14 -2.481 19.069 -6.815 1.00 73.04 C ATOM 218 C PHE A 14 -1.326 20.009 -6.483 1.00 33.14 C ATOM 219 O PHE A 14 -1.529 21.201 -6.249 1.00 61.24 O ATOM 220 CB PHE A 14 -3.109 18.537 -5.525 1.00 41.22 C ATOM 221 CG PHE A 14 -3.795 19.597 -4.712 1.00 33.25 C ATOM 222 CD1 PHE A 14 -3.086 20.350 -3.790 1.00 45.15 C ATOM 223 CD2 PHE A 14 -5.151 19.839 -4.867 1.00 43.03 C ATOM 224 CE1 PHE A 14 -3.714 21.326 -3.040 1.00 50.23 C ATOM 225 CE2 PHE A 14 -5.784 20.814 -4.120 1.00 74.04 C ATOM 226 CZ PHE A 14 -5.066 21.558 -3.205 1.00 24.41 C ATOM 0 H PHE A 14 -2.086 17.047 -7.206 1.00 14.23 H new ATOM 0 HA PHE A 14 -3.233 19.628 -7.372 1.00 73.04 H new ATOM 0 HB2 PHE A 14 -3.830 17.759 -5.775 1.00 41.22 H new ATOM 0 HB3 PHE A 14 -2.333 18.070 -4.918 1.00 41.22 H new ATOM 0 HD1 PHE A 14 -2.029 20.172 -3.656 1.00 45.15 H new ATOM 0 HD2 PHE A 14 -5.719 19.259 -5.579 1.00 43.03 H new ATOM 0 HE1 PHE A 14 -3.149 21.907 -2.326 1.00 50.23 H new ATOM 0 HE2 PHE A 14 -6.841 20.994 -4.252 1.00 74.04 H new ATOM 0 HZ PHE A 14 -5.560 22.319 -2.620 1.00 24.41 H new ATOM 236 N TYR A 15 -0.115 19.464 -6.462 1.00 32.31 N ATOM 237 CA TYR A 15 1.073 20.252 -6.155 1.00 35.32 C ATOM 238 C TYR A 15 1.173 21.466 -7.073 1.00 22.01 C ATOM 239 O TYR A 15 1.691 22.512 -6.682 1.00 43.34 O ATOM 240 CB TYR A 15 2.330 19.391 -6.289 1.00 51.12 C ATOM 241 CG TYR A 15 3.398 19.716 -5.269 1.00 71.13 C ATOM 242 CD1 TYR A 15 4.039 20.949 -5.274 1.00 73.14 C ATOM 243 CD2 TYR A 15 3.767 18.790 -4.302 1.00 31.05 C ATOM 244 CE1 TYR A 15 5.016 21.250 -4.345 1.00 34.00 C ATOM 245 CE2 TYR A 15 4.741 19.083 -3.367 1.00 65.14 C ATOM 246 CZ TYR A 15 5.363 20.314 -3.393 1.00 40.03 C ATOM 247 OH TYR A 15 6.335 20.609 -2.465 1.00 44.14 O ATOM 0 H TYR A 15 0.070 18.479 -6.654 1.00 32.31 H new ATOM 0 HA TYR A 15 0.990 20.603 -5.127 1.00 35.32 H new ATOM 0 HB2 TYR A 15 2.053 18.341 -6.191 1.00 51.12 H new ATOM 0 HB3 TYR A 15 2.743 19.520 -7.289 1.00 51.12 H new ATOM 0 HD1 TYR A 15 3.769 21.685 -6.017 1.00 73.14 H new ATOM 0 HD2 TYR A 15 3.284 17.824 -4.281 1.00 31.05 H new ATOM 0 HE1 TYR A 15 5.505 22.213 -4.364 1.00 34.00 H new ATOM 0 HE2 TYR A 15 5.014 18.352 -2.620 1.00 65.14 H new ATOM 0 HH TYR A 15 6.459 19.843 -1.866 1.00 44.14 H new ATOM 257 N ASP A 16 0.673 21.318 -8.295 1.00 3.42 N ATOM 258 CA ASP A 16 0.704 22.402 -9.270 1.00 3.43 C ATOM 259 C ASP A 16 -0.697 22.955 -9.512 1.00 44.42 C ATOM 260 O ASP A 16 -0.985 23.498 -10.578 1.00 60.21 O ATOM 261 CB ASP A 16 1.309 21.915 -10.587 1.00 72.23 C ATOM 262 CG ASP A 16 2.819 21.798 -10.523 1.00 40.34 C ATOM 263 OD1 ASP A 16 3.427 22.441 -9.642 1.00 22.55 O ATOM 264 OD2 ASP A 16 3.393 21.064 -11.355 1.00 13.23 O ATOM 0 H ASP A 16 0.241 20.458 -8.634 1.00 3.42 H new ATOM 0 HA ASP A 16 1.326 23.202 -8.868 1.00 3.43 H new ATOM 0 HB2 ASP A 16 0.883 20.945 -10.842 1.00 72.23 H new ATOM 0 HB3 ASP A 16 1.035 22.604 -11.386 1.00 72.23 H new ATOM 269 N GLY A 17 -1.565 22.813 -8.515 1.00 64.11 N ATOM 270 CA GLY A 17 -2.925 23.302 -8.640 1.00 72.14 C ATOM 271 C GLY A 17 -3.207 24.475 -7.722 1.00 64.23 C ATOM 272 O GLY A 17 -3.602 25.547 -8.179 1.00 32.23 O ATOM 0 H GLY A 17 -1.350 22.368 -7.623 1.00 64.11 H new ATOM 0 HA2 GLY A 17 -3.107 23.601 -9.672 1.00 72.14 H new ATOM 0 HA3 GLY A 17 -3.620 22.493 -8.415 1.00 72.14 H new ATOM 276 N GLU A 18 -3.004 24.270 -6.424 1.00 42.44 N ATOM 277 CA GLU A 18 -3.241 25.320 -5.440 1.00 73.13 C ATOM 278 C GLU A 18 -1.988 26.166 -5.234 1.00 52.23 C ATOM 279 O GLU A 18 -2.066 27.387 -5.097 1.00 34.44 O ATOM 280 CB GLU A 18 -3.683 24.710 -4.108 1.00 40.32 C ATOM 281 CG GLU A 18 -4.269 25.724 -3.139 1.00 64.24 C ATOM 282 CD GLU A 18 -5.775 25.606 -3.012 1.00 20.34 C ATOM 283 OE1 GLU A 18 -6.442 25.369 -4.041 1.00 4.45 O ATOM 284 OE2 GLU A 18 -6.287 25.750 -1.881 1.00 62.54 O ATOM 0 H GLU A 18 -2.677 23.388 -6.030 1.00 42.44 H new ATOM 0 HA GLU A 18 -4.035 25.964 -5.818 1.00 73.13 H new ATOM 0 HB2 GLU A 18 -4.424 23.934 -4.301 1.00 40.32 H new ATOM 0 HB3 GLU A 18 -2.828 24.224 -3.639 1.00 40.32 H new ATOM 0 HG2 GLU A 18 -3.814 25.589 -2.158 1.00 64.24 H new ATOM 0 HG3 GLU A 18 -4.014 26.730 -3.473 1.00 64.24 H new ATOM 291 N ALA A 19 -0.834 25.508 -5.214 1.00 2.22 N ATOM 292 CA ALA A 19 0.436 26.199 -5.026 1.00 70.12 C ATOM 293 C ALA A 19 0.778 27.058 -6.239 1.00 10.24 C ATOM 294 O ALA A 19 1.519 28.034 -6.131 1.00 1.21 O ATOM 295 CB ALA A 19 1.548 25.196 -4.757 1.00 71.33 C ATOM 0 H ALA A 19 -0.752 24.497 -5.326 1.00 2.22 H new ATOM 0 HA ALA A 19 0.339 26.857 -4.163 1.00 70.12 H new ATOM 0 HB1 ALA A 19 2.490 25.726 -4.619 1.00 71.33 H new ATOM 0 HB2 ALA A 19 1.316 24.628 -3.856 1.00 71.33 H new ATOM 0 HB3 ALA A 19 1.636 24.515 -5.603 1.00 71.33 H new ATOM 301 N GLY A 20 0.233 26.688 -7.394 1.00 30.24 N ATOM 302 CA GLY A 20 0.493 27.435 -8.610 1.00 42.11 C ATOM 303 C GLY A 20 0.065 28.885 -8.502 1.00 41.34 C ATOM 304 O GLY A 20 0.591 29.749 -9.205 1.00 22.50 O ATOM 0 H GLY A 20 -0.384 25.884 -7.509 1.00 30.24 H new ATOM 0 HA2 GLY A 20 1.557 27.390 -8.840 1.00 42.11 H new ATOM 0 HA3 GLY A 20 -0.033 26.965 -9.441 1.00 42.11 H new ATOM 308 N ARG A 21 -0.893 29.154 -7.622 1.00 33.23 N ATOM 309 CA ARG A 21 -1.394 30.509 -7.427 1.00 0.20 C ATOM 310 C ARG A 21 -0.350 31.380 -6.735 1.00 2.25 C ATOM 311 O ARG A 21 -0.103 32.514 -7.144 1.00 3.00 O ATOM 312 CB ARG A 21 -2.682 30.486 -6.602 1.00 54.25 C ATOM 313 CG ARG A 21 -3.540 31.728 -6.779 1.00 15.33 C ATOM 314 CD ARG A 21 -4.383 32.003 -5.543 1.00 40.30 C ATOM 315 NE ARG A 21 -5.796 32.175 -5.871 1.00 22.41 N ATOM 316 CZ ARG A 21 -6.305 33.298 -6.365 1.00 64.33 C ATOM 317 NH1 ARG A 21 -5.520 34.343 -6.588 1.00 70.01 N ATOM 318 NH2 ARG A 21 -7.601 33.376 -6.638 1.00 43.53 N ATOM 0 H ARG A 21 -1.338 28.451 -7.032 1.00 33.23 H new ATOM 0 HA ARG A 21 -1.606 30.935 -8.407 1.00 0.20 H new ATOM 0 HB2 ARG A 21 -3.266 29.609 -6.880 1.00 54.25 H new ATOM 0 HB3 ARG A 21 -2.427 30.378 -5.548 1.00 54.25 H new ATOM 0 HG2 ARG A 21 -2.901 32.587 -6.984 1.00 15.33 H new ATOM 0 HG3 ARG A 21 -4.191 31.602 -7.644 1.00 15.33 H new ATOM 0 HD2 ARG A 21 -4.272 31.179 -4.838 1.00 40.30 H new ATOM 0 HD3 ARG A 21 -4.015 32.900 -5.045 1.00 40.30 H new ATOM 0 HE ARG A 21 -6.427 31.389 -5.712 1.00 22.41 H new ATOM 0 HH11 ARG A 21 -4.523 34.286 -6.380 1.00 70.01 H new ATOM 0 HH12 ARG A 21 -5.913 35.204 -6.967 1.00 70.01 H new ATOM 0 HH21 ARG A 21 -8.207 32.573 -6.469 1.00 43.53 H new ATOM 0 HH22 ARG A 21 -7.991 34.239 -7.017 1.00 43.53 H new ATOM 332 N ALA A 22 0.259 30.842 -5.683 1.00 63.22 N ATOM 333 CA ALA A 22 1.277 31.569 -4.935 1.00 63.20 C ATOM 334 C ALA A 22 2.182 30.612 -4.166 1.00 70.34 C ATOM 335 O ALA A 22 1.760 29.995 -3.187 1.00 51.35 O ATOM 336 CB ALA A 22 0.625 32.561 -3.983 1.00 61.32 C ATOM 0 H ALA A 22 0.065 29.905 -5.330 1.00 63.22 H new ATOM 0 HA ALA A 22 1.894 32.117 -5.647 1.00 63.20 H new ATOM 0 HB1 ALA A 22 1.397 33.097 -3.431 1.00 61.32 H new ATOM 0 HB2 ALA A 22 0.026 33.272 -4.552 1.00 61.32 H new ATOM 0 HB3 ALA A 22 -0.016 32.026 -3.283 1.00 61.32 H new ATOM 342 N ILE A 23 3.427 30.492 -4.616 1.00 75.30 N ATOM 343 CA ILE A 23 4.390 29.610 -3.970 1.00 21.44 C ATOM 344 C ILE A 23 5.042 30.292 -2.772 1.00 23.53 C ATOM 345 O ILE A 23 5.034 29.760 -1.661 1.00 55.03 O ATOM 346 CB ILE A 23 5.489 29.160 -4.951 1.00 54.10 C ATOM 347 CG1 ILE A 23 4.862 28.599 -6.229 1.00 63.13 C ATOM 348 CG2 ILE A 23 6.391 28.124 -4.298 1.00 31.13 C ATOM 349 CD1 ILE A 23 5.879 28.208 -7.279 1.00 31.00 C ATOM 0 H ILE A 23 3.792 30.995 -5.425 1.00 75.30 H new ATOM 0 HA ILE A 23 3.837 28.734 -3.631 1.00 21.44 H new ATOM 0 HB ILE A 23 6.096 30.026 -5.216 1.00 54.10 H new ATOM 0 HG12 ILE A 23 4.259 27.727 -5.976 1.00 63.13 H new ATOM 0 HG13 ILE A 23 4.185 29.343 -6.649 1.00 63.13 H new ATOM 0 HG21 ILE A 23 7.162 27.816 -5.004 1.00 31.13 H new ATOM 0 HG22 ILE A 23 6.860 28.556 -3.414 1.00 31.13 H new ATOM 0 HG23 ILE A 23 5.798 27.257 -4.008 1.00 31.13 H new ATOM 0 HD11 ILE A 23 5.364 27.819 -8.157 1.00 31.00 H new ATOM 0 HD12 ILE A 23 6.466 29.082 -7.560 1.00 31.00 H new ATOM 0 HD13 ILE A 23 6.541 27.441 -6.877 1.00 31.00 H new ATOM 361 N ARG A 24 5.606 31.472 -3.005 1.00 11.45 N ATOM 362 CA ARG A 24 6.262 32.228 -1.944 1.00 62.04 C ATOM 363 C ARG A 24 5.751 33.665 -1.904 1.00 75.01 C ATOM 364 O ARG A 24 5.514 34.220 -0.831 1.00 52.21 O ATOM 365 CB ARG A 24 7.778 32.221 -2.147 1.00 65.35 C ATOM 366 CG ARG A 24 8.535 31.478 -1.058 1.00 42.15 C ATOM 367 CD ARG A 24 8.409 29.971 -1.221 1.00 44.41 C ATOM 368 NE ARG A 24 9.612 29.381 -1.804 1.00 14.50 N ATOM 369 CZ ARG A 24 9.840 28.074 -1.850 1.00 63.21 C ATOM 370 NH1 ARG A 24 8.953 27.224 -1.351 1.00 3.22 N ATOM 371 NH2 ARG A 24 10.958 27.613 -2.397 1.00 42.40 N ATOM 0 H ARG A 24 5.622 31.926 -3.918 1.00 11.45 H new ATOM 0 HA ARG A 24 6.027 31.750 -0.993 1.00 62.04 H new ATOM 0 HB2 ARG A 24 8.005 31.765 -3.111 1.00 65.35 H new ATOM 0 HB3 ARG A 24 8.135 33.250 -2.189 1.00 65.35 H new ATOM 0 HG2 ARG A 24 9.587 31.761 -1.087 1.00 42.15 H new ATOM 0 HG3 ARG A 24 8.152 31.773 -0.081 1.00 42.15 H new ATOM 0 HD2 ARG A 24 8.216 29.516 -0.249 1.00 44.41 H new ATOM 0 HD3 ARG A 24 7.551 29.745 -1.854 1.00 44.41 H new ATOM 0 HE ARG A 24 10.315 30.007 -2.197 1.00 14.50 H new ATOM 0 HH11 ARG A 24 8.092 27.574 -0.930 1.00 3.22 H new ATOM 0 HH12 ARG A 24 9.131 26.220 -1.388 1.00 3.22 H new ATOM 0 HH21 ARG A 24 11.643 28.263 -2.782 1.00 42.40 H new ATOM 0 HH22 ARG A 24 11.132 26.609 -2.432 1.00 42.40 H new ATOM 385 N ARG A 25 5.583 34.261 -3.080 1.00 52.10 N ATOM 386 CA ARG A 25 5.101 35.634 -3.179 1.00 61.40 C ATOM 387 C ARG A 25 3.615 35.714 -2.843 1.00 31.32 C ATOM 388 O ARG A 25 3.118 36.761 -2.427 1.00 62.24 O ATOM 389 CB ARG A 25 5.347 36.183 -4.586 1.00 21.35 C ATOM 390 CG ARG A 25 5.695 37.662 -4.609 1.00 42.15 C ATOM 391 CD ARG A 25 6.418 38.044 -5.892 1.00 23.43 C ATOM 392 NE ARG A 25 7.779 37.516 -5.930 1.00 64.33 N ATOM 393 CZ ARG A 25 8.677 37.863 -6.846 1.00 12.30 C ATOM 394 NH1 ARG A 25 8.359 38.735 -7.793 1.00 73.44 N ATOM 395 NH2 ARG A 25 9.895 37.339 -6.815 1.00 5.42 N ATOM 0 H ARG A 25 5.773 33.815 -3.977 1.00 52.10 H new ATOM 0 HA ARG A 25 5.652 36.239 -2.459 1.00 61.40 H new ATOM 0 HB2 ARG A 25 6.157 35.620 -5.050 1.00 21.35 H new ATOM 0 HB3 ARG A 25 4.456 36.018 -5.192 1.00 21.35 H new ATOM 0 HG2 ARG A 25 4.784 38.253 -4.514 1.00 42.15 H new ATOM 0 HG3 ARG A 25 6.322 37.903 -3.751 1.00 42.15 H new ATOM 0 HD2 ARG A 25 5.859 37.668 -6.749 1.00 23.43 H new ATOM 0 HD3 ARG A 25 6.448 39.130 -5.982 1.00 23.43 H new ATOM 0 HE ARG A 25 8.056 36.844 -5.214 1.00 64.33 H new ATOM 0 HH11 ARG A 25 7.424 39.141 -7.819 1.00 73.44 H new ATOM 0 HH12 ARG A 25 9.050 39.000 -8.495 1.00 73.44 H new ATOM 0 HH21 ARG A 25 10.143 36.669 -6.087 1.00 5.42 H new ATOM 0 HH22 ARG A 25 10.583 37.606 -7.519 1.00 5.42 H new TER 409 ARG A 25