USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 160 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 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 107:sc= 1.29 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.24 K(o=-1.2,f=-2.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00922 X(o=-0.0092,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.540 0.732 -0.809 1.00 33.42 N ATOM 2 CA MET A 1 2.626 0.470 -1.747 1.00 15.44 C ATOM 3 C MET A 1 2.512 -0.933 -2.332 1.00 60.44 C ATOM 4 O MET A 1 2.548 -1.113 -3.550 1.00 14.52 O ATOM 5 CB MET A 1 3.979 0.638 -1.053 1.00 13.32 C ATOM 6 CG MET A 1 4.509 2.062 -1.092 1.00 44.23 C ATOM 7 SD MET A 1 6.000 2.220 -2.095 1.00 12.34 S ATOM 8 CE MET A 1 6.438 3.929 -1.782 1.00 62.32 C ATOM 0 H1 MET A 1 1.638 1.693 -0.424 1.00 33.42 H new ATOM 0 H2 MET A 1 0.628 0.648 -1.302 1.00 33.42 H new ATOM 0 H3 MET A 1 1.578 0.042 -0.032 1.00 33.42 H new ATOM 0 HA MET A 1 2.552 1.191 -2.561 1.00 15.44 H new ATOM 0 HB2 MET A 1 3.887 0.322 -0.014 1.00 13.32 H new ATOM 0 HB3 MET A 1 4.705 -0.024 -1.525 1.00 13.32 H new ATOM 0 HG2 MET A 1 3.737 2.722 -1.488 1.00 44.23 H new ATOM 0 HG3 MET A 1 4.722 2.394 -0.076 1.00 44.23 H new ATOM 0 HE1 MET A 1 7.343 4.180 -2.335 1.00 62.32 H new ATOM 0 HE2 MET A 1 5.624 4.578 -2.105 1.00 62.32 H new ATOM 0 HE3 MET A 1 6.613 4.070 -0.715 1.00 62.32 H new ATOM 18 N TRP A 2 2.376 -1.925 -1.459 1.00 52.40 N ATOM 19 CA TRP A 2 2.258 -3.313 -1.891 1.00 15.31 C ATOM 20 C TRP A 2 0.796 -3.699 -2.086 1.00 33.53 C ATOM 21 O TRP A 2 0.475 -4.567 -2.898 1.00 64.15 O ATOM 22 CB TRP A 2 2.912 -4.244 -0.869 1.00 45.33 C ATOM 23 CG TRP A 2 3.166 -5.623 -1.399 1.00 53.30 C ATOM 24 CD1 TRP A 2 4.175 -6.007 -2.235 1.00 53.14 C ATOM 25 CD2 TRP A 2 2.395 -6.799 -1.130 1.00 25.15 C ATOM 26 NE1 TRP A 2 4.078 -7.351 -2.502 1.00 60.31 N ATOM 27 CE2 TRP A 2 2.996 -7.861 -1.835 1.00 15.41 C ATOM 28 CE3 TRP A 2 1.259 -7.060 -0.360 1.00 11.45 C ATOM 29 CZ2 TRP A 2 2.495 -9.159 -1.793 1.00 31.14 C ATOM 30 CZ3 TRP A 2 0.763 -8.349 -0.319 1.00 1.12 C ATOM 31 CH2 TRP A 2 1.381 -9.386 -1.031 1.00 11.41 C ATOM 0 H TRP A 2 2.345 -1.794 -0.448 1.00 52.40 H new ATOM 0 HA TRP A 2 2.772 -3.416 -2.846 1.00 15.31 H new ATOM 0 HB2 TRP A 2 3.856 -3.808 -0.543 1.00 45.33 H new ATOM 0 HB3 TRP A 2 2.272 -4.313 0.011 1.00 45.33 H new ATOM 0 HD1 TRP A 2 4.937 -5.351 -2.628 1.00 53.14 H new ATOM 0 HE1 TRP A 2 4.710 -7.883 -3.100 1.00 60.31 H new ATOM 0 HE3 TRP A 2 0.777 -6.268 0.194 1.00 11.45 H new ATOM 0 HZ2 TRP A 2 2.969 -9.959 -2.342 1.00 31.14 H new ATOM 0 HZ3 TRP A 2 -0.116 -8.561 0.272 1.00 1.12 H new ATOM 0 HH2 TRP A 2 0.970 -10.383 -0.977 1.00 11.41 H new ATOM 42 N LYS A 3 -0.089 -3.051 -1.336 1.00 4.34 N ATOM 43 CA LYS A 3 -1.518 -3.325 -1.427 1.00 23.34 C ATOM 44 C LYS A 3 -2.115 -2.690 -2.678 1.00 72.21 C ATOM 45 O LYS A 3 -3.128 -3.157 -3.201 1.00 41.41 O ATOM 46 CB LYS A 3 -2.239 -2.802 -0.182 1.00 63.03 C ATOM 47 CG LYS A 3 -2.114 -1.300 0.006 1.00 35.01 C ATOM 48 CD LYS A 3 -2.580 -0.871 1.387 1.00 1.24 C ATOM 49 CE LYS A 3 -1.812 0.346 1.881 1.00 21.44 C ATOM 50 NZ LYS A 3 -0.549 -0.038 2.570 1.00 22.14 N ATOM 0 H LYS A 3 0.159 -2.331 -0.657 1.00 4.34 H new ATOM 0 HA LYS A 3 -1.652 -4.405 -1.490 1.00 23.34 H new ATOM 0 HB2 LYS A 3 -3.295 -3.065 -0.246 1.00 63.03 H new ATOM 0 HB3 LYS A 3 -1.838 -3.305 0.698 1.00 63.03 H new ATOM 0 HG2 LYS A 3 -1.076 -0.999 -0.139 1.00 35.01 H new ATOM 0 HG3 LYS A 3 -2.704 -0.787 -0.754 1.00 35.01 H new ATOM 0 HD2 LYS A 3 -3.646 -0.643 1.358 1.00 1.24 H new ATOM 0 HD3 LYS A 3 -2.449 -1.695 2.089 1.00 1.24 H new ATOM 0 HE2 LYS A 3 -1.582 0.997 1.038 1.00 21.44 H new ATOM 0 HE3 LYS A 3 -2.439 0.918 2.564 1.00 21.44 H new ATOM 0 HZ1 LYS A 3 -0.055 0.819 2.892 1.00 22.14 H new ATOM 0 HZ2 LYS A 3 -0.770 -0.639 3.390 1.00 22.14 H new ATOM 0 HZ3 LYS A 3 0.061 -0.562 1.910 1.00 22.14 H new ATOM 64 N THR A 4 -1.481 -1.624 -3.155 1.00 52.45 N ATOM 65 CA THR A 4 -1.950 -0.925 -4.346 1.00 22.04 C ATOM 66 C THR A 4 -2.116 -1.886 -5.517 1.00 44.45 C ATOM 67 O THR A 4 -3.206 -2.054 -6.064 1.00 31.44 O ATOM 68 CB THR A 4 -0.982 0.202 -4.753 1.00 70.12 C ATOM 69 OG1 THR A 4 0.147 0.221 -3.872 1.00 74.11 O ATOM 70 CG2 THR A 4 -1.680 1.553 -4.720 1.00 52.04 C ATOM 0 H THR A 4 -0.641 -1.225 -2.735 1.00 52.45 H new ATOM 0 HA THR A 4 -2.918 -0.490 -4.097 1.00 22.04 H new ATOM 0 HB THR A 4 -0.644 0.010 -5.771 1.00 70.12 H new ATOM 0 HG1 THR A 4 0.758 0.939 -4.139 1.00 74.11 H new ATOM 0 HG21 THR A 4 -0.977 2.333 -5.011 1.00 52.04 H new ATOM 0 HG22 THR A 4 -2.521 1.545 -5.414 1.00 52.04 H new ATOM 0 HG23 THR A 4 -2.044 1.750 -3.712 1.00 52.04 H new ATOM 78 N PRO A 5 -1.010 -2.532 -5.915 1.00 24.23 N ATOM 79 CA PRO A 5 -1.008 -3.489 -7.026 1.00 3.43 C ATOM 80 C PRO A 5 -1.755 -4.773 -6.686 1.00 31.52 C ATOM 81 O PRO A 5 -2.116 -5.548 -7.573 1.00 14.32 O ATOM 82 CB PRO A 5 0.480 -3.777 -7.243 1.00 51.20 C ATOM 83 CG PRO A 5 1.116 -3.501 -5.924 1.00 52.44 C ATOM 84 CD PRO A 5 0.324 -2.380 -5.309 1.00 41.25 C ATOM 0 HA PRO A 5 -1.512 -3.092 -7.907 1.00 3.43 H new ATOM 0 HB2 PRO A 5 0.642 -4.809 -7.552 1.00 51.20 H new ATOM 0 HB3 PRO A 5 0.896 -3.141 -8.024 1.00 51.20 H new ATOM 0 HG2 PRO A 5 1.097 -4.387 -5.289 1.00 52.44 H new ATOM 0 HG3 PRO A 5 2.162 -3.219 -6.046 1.00 52.44 H new ATOM 0 HD2 PRO A 5 0.284 -2.465 -4.223 1.00 41.25 H new ATOM 0 HD3 PRO A 5 0.760 -1.408 -5.537 1.00 41.25 H new ATOM 92 N THR A 6 -1.985 -4.995 -5.395 1.00 71.32 N ATOM 93 CA THR A 6 -2.689 -6.187 -4.938 1.00 50.21 C ATOM 94 C THR A 6 -4.199 -6.006 -5.041 1.00 32.44 C ATOM 95 O THR A 6 -4.930 -6.955 -5.328 1.00 32.44 O ATOM 96 CB THR A 6 -2.322 -6.532 -3.483 1.00 33.25 C ATOM 97 OG1 THR A 6 -0.915 -6.777 -3.377 1.00 34.23 O ATOM 98 CG2 THR A 6 -3.092 -7.755 -3.006 1.00 12.51 C ATOM 0 H THR A 6 -1.694 -4.365 -4.648 1.00 71.32 H new ATOM 0 HA THR A 6 -2.379 -7.006 -5.587 1.00 50.21 H new ATOM 0 HB THR A 6 -2.591 -5.684 -2.853 1.00 33.25 H new ATOM 0 HG1 THR A 6 -0.486 -6.027 -2.915 1.00 34.23 H new ATOM 0 HG21 THR A 6 -2.816 -7.980 -1.976 1.00 12.51 H new ATOM 0 HG22 THR A 6 -4.162 -7.555 -3.060 1.00 12.51 H new ATOM 0 HG23 THR A 6 -2.850 -8.608 -3.640 1.00 12.51 H new ATOM 106 N LEU A 7 -4.662 -4.784 -4.805 1.00 45.50 N ATOM 107 CA LEU A 7 -6.086 -4.478 -4.872 1.00 35.23 C ATOM 108 C LEU A 7 -6.484 -4.040 -6.277 1.00 53.25 C ATOM 109 O LEU A 7 -7.669 -3.964 -6.604 1.00 41.51 O ATOM 110 CB LEU A 7 -6.441 -3.383 -3.864 1.00 72.21 C ATOM 111 CG LEU A 7 -6.145 -3.699 -2.398 1.00 20.04 C ATOM 112 CD1 LEU A 7 -6.100 -2.421 -1.575 1.00 14.22 C ATOM 113 CD2 LEU A 7 -7.184 -4.659 -1.838 1.00 75.54 C ATOM 0 H LEU A 7 -4.071 -3.988 -4.565 1.00 45.50 H new ATOM 0 HA LEU A 7 -6.639 -5.384 -4.624 1.00 35.23 H new ATOM 0 HB2 LEU A 7 -5.899 -2.477 -4.136 1.00 72.21 H new ATOM 0 HB3 LEU A 7 -7.504 -3.160 -3.959 1.00 72.21 H new ATOM 0 HG LEU A 7 -5.168 -4.179 -2.341 1.00 20.04 H new ATOM 0 HD11 LEU A 7 -5.888 -2.666 -0.534 1.00 14.22 H new ATOM 0 HD12 LEU A 7 -5.318 -1.767 -1.961 1.00 14.22 H new ATOM 0 HD13 LEU A 7 -7.062 -1.913 -1.640 1.00 14.22 H new ATOM 0 HD21 LEU A 7 -6.957 -4.872 -0.794 1.00 75.54 H new ATOM 0 HD22 LEU A 7 -8.173 -4.207 -1.909 1.00 75.54 H new ATOM 0 HD23 LEU A 7 -7.168 -5.587 -2.410 1.00 75.54 H new ATOM 125 N LYS A 8 -5.486 -3.754 -7.107 1.00 74.41 N ATOM 126 CA LYS A 8 -5.730 -3.327 -8.480 1.00 34.14 C ATOM 127 C LYS A 8 -5.810 -4.528 -9.417 1.00 43.54 C ATOM 128 O LYS A 8 -6.852 -4.791 -10.017 1.00 33.43 O ATOM 129 CB LYS A 8 -4.625 -2.376 -8.944 1.00 22.23 C ATOM 130 CG LYS A 8 -4.807 -1.881 -10.368 1.00 2.42 C ATOM 131 CD LYS A 8 -4.355 -0.437 -10.518 1.00 74.51 C ATOM 132 CE LYS A 8 -4.684 0.108 -11.899 1.00 43.33 C ATOM 133 NZ LYS A 8 -5.700 1.195 -11.839 1.00 42.21 N ATOM 0 H LYS A 8 -4.500 -3.810 -6.852 1.00 74.41 H new ATOM 0 HA LYS A 8 -6.686 -2.804 -8.507 1.00 34.14 H new ATOM 0 HB2 LYS A 8 -4.589 -1.519 -8.272 1.00 22.23 H new ATOM 0 HB3 LYS A 8 -3.664 -2.883 -8.865 1.00 22.23 H new ATOM 0 HG2 LYS A 8 -4.239 -2.514 -11.050 1.00 2.42 H new ATOM 0 HG3 LYS A 8 -5.856 -1.967 -10.653 1.00 2.42 H new ATOM 0 HD2 LYS A 8 -4.838 0.178 -9.758 1.00 74.51 H new ATOM 0 HD3 LYS A 8 -3.281 -0.371 -10.346 1.00 74.51 H new ATOM 0 HE2 LYS A 8 -3.775 0.486 -12.366 1.00 43.33 H new ATOM 0 HE3 LYS A 8 -5.054 -0.700 -12.530 1.00 43.33 H new ATOM 0 HZ1 LYS A 8 -5.897 1.540 -12.800 1.00 42.21 H new ATOM 0 HZ2 LYS A 8 -6.577 0.828 -11.417 1.00 42.21 H new ATOM 0 HZ3 LYS A 8 -5.337 1.978 -11.258 1.00 42.21 H new ATOM 147 N TYR A 9 -4.703 -5.252 -9.538 1.00 42.24 N ATOM 148 CA TYR A 9 -4.647 -6.424 -10.404 1.00 12.11 C ATOM 149 C TYR A 9 -5.170 -7.661 -9.680 1.00 43.00 C ATOM 150 O TYR A 9 -5.942 -8.441 -10.238 1.00 30.15 O ATOM 151 CB TYR A 9 -3.214 -6.665 -10.880 1.00 25.15 C ATOM 152 CG TYR A 9 -3.071 -6.693 -12.385 1.00 15.24 C ATOM 153 CD1 TYR A 9 -3.269 -7.868 -13.099 1.00 33.10 C ATOM 154 CD2 TYR A 9 -2.739 -5.544 -13.092 1.00 65.52 C ATOM 155 CE1 TYR A 9 -3.140 -7.899 -14.474 1.00 41.41 C ATOM 156 CE2 TYR A 9 -2.609 -5.565 -14.467 1.00 65.33 C ATOM 157 CZ TYR A 9 -2.810 -6.745 -15.154 1.00 1.44 C ATOM 158 OH TYR A 9 -2.680 -6.770 -16.523 1.00 41.23 O ATOM 0 H TYR A 9 -3.832 -5.048 -9.047 1.00 42.24 H new ATOM 0 HA TYR A 9 -5.282 -6.236 -11.269 1.00 12.11 H new ATOM 0 HB2 TYR A 9 -2.570 -5.883 -10.477 1.00 25.15 H new ATOM 0 HB3 TYR A 9 -2.859 -7.612 -10.472 1.00 25.15 H new ATOM 0 HD1 TYR A 9 -3.528 -8.773 -12.570 1.00 33.10 H new ATOM 0 HD2 TYR A 9 -2.580 -4.619 -12.558 1.00 65.52 H new ATOM 0 HE1 TYR A 9 -3.297 -8.821 -15.014 1.00 41.41 H new ATOM 0 HE2 TYR A 9 -2.351 -4.663 -15.002 1.00 65.33 H new ATOM 0 HH TYR A 9 -2.445 -5.875 -16.846 1.00 41.23 H new ATOM 168 N PHE A 10 -4.743 -7.833 -8.433 1.00 61.34 N ATOM 169 CA PHE A 10 -5.166 -8.975 -7.631 1.00 74.12 C ATOM 170 C PHE A 10 -6.482 -8.680 -6.918 1.00 34.25 C ATOM 171 O PHE A 10 -7.044 -9.544 -6.246 1.00 75.52 O ATOM 172 CB PHE A 10 -4.087 -9.334 -6.608 1.00 34.54 C ATOM 173 CG PHE A 10 -3.122 -10.377 -7.095 1.00 42.51 C ATOM 174 CD1 PHE A 10 -3.542 -11.677 -7.324 1.00 13.23 C ATOM 175 CD2 PHE A 10 -1.793 -10.056 -7.324 1.00 55.24 C ATOM 176 CE1 PHE A 10 -2.656 -12.638 -7.773 1.00 34.12 C ATOM 177 CE2 PHE A 10 -0.903 -11.013 -7.774 1.00 12.32 C ATOM 178 CZ PHE A 10 -1.335 -12.306 -7.997 1.00 42.41 C ATOM 0 H PHE A 10 -4.105 -7.196 -7.956 1.00 61.34 H new ATOM 0 HA PHE A 10 -5.318 -9.822 -8.300 1.00 74.12 H new ATOM 0 HB2 PHE A 10 -3.533 -8.433 -6.345 1.00 34.54 H new ATOM 0 HB3 PHE A 10 -4.566 -9.691 -5.697 1.00 34.54 H new ATOM 0 HD1 PHE A 10 -4.574 -11.943 -7.150 1.00 13.23 H new ATOM 0 HD2 PHE A 10 -1.449 -9.047 -7.149 1.00 55.24 H new ATOM 0 HE1 PHE A 10 -2.997 -13.648 -7.948 1.00 34.12 H new ATOM 0 HE2 PHE A 10 0.129 -10.750 -7.951 1.00 12.32 H new ATOM 0 HZ PHE A 10 -0.640 -13.056 -8.346 1.00 42.41 H new ATOM 188 N GLY A 11 -6.968 -7.452 -7.068 1.00 12.41 N ATOM 189 CA GLY A 11 -8.213 -7.063 -6.432 1.00 35.30 C ATOM 190 C GLY A 11 -9.342 -8.032 -6.727 1.00 4.24 C ATOM 191 O GLY A 11 -10.068 -8.443 -5.823 1.00 21.31 O ATOM 0 H GLY A 11 -6.521 -6.719 -7.619 1.00 12.41 H new ATOM 0 HA2 GLY A 11 -8.063 -7.002 -5.354 1.00 35.30 H new ATOM 0 HA3 GLY A 11 -8.495 -6.067 -6.772 1.00 35.30 H new ATOM 195 N GLY A 12 -9.490 -8.396 -7.997 1.00 34.33 N ATOM 196 CA GLY A 12 -10.541 -9.318 -8.386 1.00 35.23 C ATOM 197 C GLY A 12 -10.369 -10.690 -7.764 1.00 43.04 C ATOM 198 O GLY A 12 -11.296 -11.500 -7.763 1.00 21.04 O ATOM 0 H GLY A 12 -8.901 -8.069 -8.763 1.00 34.33 H new ATOM 0 HA2 GLY A 12 -11.507 -8.908 -8.092 1.00 35.23 H new ATOM 0 HA3 GLY A 12 -10.553 -9.414 -9.472 1.00 35.23 H new ATOM 202 N PHE A 13 -9.178 -10.953 -7.236 1.00 42.14 N ATOM 203 CA PHE A 13 -8.885 -12.238 -6.612 1.00 14.45 C ATOM 204 C PHE A 13 -9.195 -12.199 -5.118 1.00 5.22 C ATOM 205 O PHE A 13 -8.676 -13.003 -4.345 1.00 4.22 O ATOM 206 CB PHE A 13 -7.418 -12.613 -6.831 1.00 34.24 C ATOM 207 CG PHE A 13 -7.202 -14.083 -7.049 1.00 31.43 C ATOM 208 CD1 PHE A 13 -8.001 -15.017 -6.409 1.00 32.04 C ATOM 209 CD2 PHE A 13 -6.200 -14.532 -7.894 1.00 11.10 C ATOM 210 CE1 PHE A 13 -7.804 -16.370 -6.607 1.00 23.50 C ATOM 211 CE2 PHE A 13 -5.998 -15.884 -8.097 1.00 31.24 C ATOM 212 CZ PHE A 13 -6.802 -16.805 -7.453 1.00 2.41 C ATOM 0 H PHE A 13 -8.400 -10.293 -7.228 1.00 42.14 H new ATOM 0 HA PHE A 13 -9.518 -12.993 -7.077 1.00 14.45 H new ATOM 0 HB2 PHE A 13 -7.036 -12.066 -7.693 1.00 34.24 H new ATOM 0 HB3 PHE A 13 -6.836 -12.293 -5.967 1.00 34.24 H new ATOM 0 HD1 PHE A 13 -8.787 -14.683 -5.748 1.00 32.04 H new ATOM 0 HD2 PHE A 13 -5.569 -13.817 -8.400 1.00 11.10 H new ATOM 0 HE1 PHE A 13 -8.433 -17.087 -6.101 1.00 23.50 H new ATOM 0 HE2 PHE A 13 -5.213 -16.220 -8.758 1.00 31.24 H new ATOM 0 HZ PHE A 13 -6.648 -17.862 -7.611 1.00 2.41 H new ATOM 222 N ASN A 14 -10.043 -11.257 -4.720 1.00 14.24 N ATOM 223 CA ASN A 14 -10.421 -11.111 -3.319 1.00 35.44 C ATOM 224 C ASN A 14 -11.752 -11.804 -3.039 1.00 64.43 C ATOM 225 O ASN A 14 -12.055 -12.152 -1.898 1.00 13.12 O ATOM 226 CB ASN A 14 -10.517 -9.631 -2.946 1.00 0.44 C ATOM 227 CG ASN A 14 -9.156 -8.967 -2.858 1.00 60.44 C ATOM 228 OD1 ASN A 14 -8.927 -7.915 -3.454 1.00 43.32 O ATOM 229 ND2 ASN A 14 -8.245 -9.582 -2.113 1.00 60.53 N ATOM 0 H ASN A 14 -10.482 -10.583 -5.348 1.00 14.24 H new ATOM 0 HA ASN A 14 -9.650 -11.583 -2.710 1.00 35.44 H new ATOM 0 HB2 ASN A 14 -11.125 -9.111 -3.687 1.00 0.44 H new ATOM 0 HB3 ASN A 14 -11.029 -9.533 -1.989 1.00 0.44 H new ATOM 0 HD21 ASN A 14 -7.311 -9.183 -2.017 1.00 60.53 H new ATOM 0 HD22 ASN A 14 -8.479 -10.453 -1.637 1.00 60.53 H new ATOM 236 N PHE A 15 -12.541 -12.003 -4.090 1.00 11.04 N ATOM 237 CA PHE A 15 -13.839 -12.654 -3.958 1.00 72.31 C ATOM 238 C PHE A 15 -13.740 -13.890 -3.068 1.00 51.22 C ATOM 239 O PHE A 15 -14.671 -14.214 -2.331 1.00 55.34 O ATOM 240 CB PHE A 15 -14.379 -13.046 -5.335 1.00 50.33 C ATOM 241 CG PHE A 15 -15.626 -12.304 -5.723 1.00 73.22 C ATOM 242 CD1 PHE A 15 -15.849 -11.013 -5.273 1.00 45.30 C ATOM 243 CD2 PHE A 15 -16.576 -12.898 -6.538 1.00 72.33 C ATOM 244 CE1 PHE A 15 -16.996 -10.329 -5.628 1.00 2.41 C ATOM 245 CE2 PHE A 15 -17.725 -12.219 -6.897 1.00 13.12 C ATOM 246 CZ PHE A 15 -17.935 -10.932 -6.442 1.00 3.13 C ATOM 0 H PHE A 15 -12.304 -11.723 -5.042 1.00 11.04 H new ATOM 0 HA PHE A 15 -14.526 -11.947 -3.493 1.00 72.31 H new ATOM 0 HB2 PHE A 15 -13.609 -12.863 -6.084 1.00 50.33 H new ATOM 0 HB3 PHE A 15 -14.585 -14.116 -5.345 1.00 50.33 H new ATOM 0 HD1 PHE A 15 -15.118 -10.536 -4.637 1.00 45.30 H new ATOM 0 HD2 PHE A 15 -16.417 -13.904 -6.897 1.00 72.33 H new ATOM 0 HE1 PHE A 15 -17.158 -9.323 -5.269 1.00 2.41 H new ATOM 0 HE2 PHE A 15 -18.458 -12.694 -7.532 1.00 13.12 H new ATOM 0 HZ PHE A 15 -18.831 -10.398 -6.722 1.00 3.13 H new ATOM 256 N SER A 16 -12.604 -14.576 -3.143 1.00 72.12 N ATOM 257 CA SER A 16 -12.384 -15.779 -2.348 1.00 41.34 C ATOM 258 C SER A 16 -12.199 -15.430 -0.875 1.00 3.42 C ATOM 259 O SER A 16 -12.621 -16.176 0.008 1.00 63.01 O ATOM 260 CB SER A 16 -11.159 -16.538 -2.862 1.00 40.23 C ATOM 261 OG SER A 16 -11.347 -17.939 -2.759 1.00 50.45 O ATOM 0 H SER A 16 -11.822 -14.320 -3.746 1.00 72.12 H new ATOM 0 HA SER A 16 -13.264 -16.415 -2.445 1.00 41.34 H new ATOM 0 HB2 SER A 16 -10.970 -16.269 -3.901 1.00 40.23 H new ATOM 0 HB3 SER A 16 -10.279 -16.243 -2.291 1.00 40.23 H new ATOM 0 HG SER A 16 -10.551 -18.401 -3.095 1.00 50.45 H new ATOM 267 N GLN A 17 -11.565 -14.290 -0.618 1.00 64.04 N ATOM 268 CA GLN A 17 -11.322 -13.842 0.748 1.00 55.21 C ATOM 269 C GLN A 17 -12.436 -12.913 1.221 1.00 4.04 C ATOM 270 O GLN A 17 -13.056 -13.151 2.258 1.00 54.41 O ATOM 271 CB GLN A 17 -9.973 -13.129 0.841 1.00 5.44 C ATOM 272 CG GLN A 17 -9.114 -13.600 2.004 1.00 35.42 C ATOM 273 CD GLN A 17 -7.640 -13.318 1.793 1.00 21.54 C ATOM 274 OE1 GLN A 17 -6.796 -14.196 1.978 1.00 43.32 O ATOM 275 NE2 GLN A 17 -7.322 -12.089 1.405 1.00 64.34 N ATOM 0 H GLN A 17 -11.211 -13.660 -1.338 1.00 64.04 H new ATOM 0 HA GLN A 17 -11.306 -14.719 1.395 1.00 55.21 H new ATOM 0 HB2 GLN A 17 -9.426 -13.282 -0.089 1.00 5.44 H new ATOM 0 HB3 GLN A 17 -10.144 -12.057 0.937 1.00 5.44 H new ATOM 0 HG2 GLN A 17 -9.447 -13.109 2.918 1.00 35.42 H new ATOM 0 HG3 GLN A 17 -9.258 -14.671 2.147 1.00 35.42 H new ATOM 0 HE21 GLN A 17 -8.054 -11.393 1.264 1.00 64.34 H new ATOM 0 HE22 GLN A 17 -6.345 -11.840 1.248 1.00 64.34 H new ATOM 284 N ILE A 18 -12.682 -11.855 0.456 1.00 32.11 N ATOM 285 CA ILE A 18 -13.721 -10.891 0.798 1.00 70.44 C ATOM 286 C ILE A 18 -15.110 -11.473 0.559 1.00 13.02 C ATOM 287 O ILE A 18 -16.120 -10.859 0.907 1.00 73.52 O ATOM 288 CB ILE A 18 -13.574 -9.593 -0.017 1.00 3.41 C ATOM 289 CG1 ILE A 18 -13.782 -9.873 -1.507 1.00 12.34 C ATOM 290 CG2 ILE A 18 -12.207 -8.968 0.224 1.00 35.32 C ATOM 291 CD1 ILE A 18 -14.984 -9.166 -2.092 1.00 15.30 C ATOM 0 H ILE A 18 -12.176 -11.643 -0.404 1.00 32.11 H new ATOM 0 HA ILE A 18 -13.603 -10.661 1.857 1.00 70.44 H new ATOM 0 HB ILE A 18 -14.338 -8.888 0.311 1.00 3.41 H new ATOM 0 HG12 ILE A 18 -12.890 -9.568 -2.054 1.00 12.34 H new ATOM 0 HG13 ILE A 18 -13.895 -10.947 -1.654 1.00 12.34 H new ATOM 0 HG21 ILE A 18 -12.118 -8.051 -0.359 1.00 35.32 H new ATOM 0 HG22 ILE A 18 -12.094 -8.737 1.283 1.00 35.32 H new ATOM 0 HG23 ILE A 18 -11.428 -9.668 -0.079 1.00 35.32 H new ATOM 0 HD11 ILE A 18 -15.070 -9.410 -3.151 1.00 15.30 H new ATOM 0 HD12 ILE A 18 -15.885 -9.489 -1.571 1.00 15.30 H new ATOM 0 HD13 ILE A 18 -14.864 -8.089 -1.977 1.00 15.30 H new ATOM 303 N LEU A 19 -15.154 -12.661 -0.034 1.00 55.32 N ATOM 304 CA LEU A 19 -16.421 -13.328 -0.318 1.00 5.42 C ATOM 305 C LEU A 19 -17.544 -12.749 0.536 1.00 52.10 C ATOM 306 O LEU A 19 -18.295 -13.486 1.174 1.00 34.02 O ATOM 307 CB LEU A 19 -16.295 -14.831 -0.065 1.00 73.13 C ATOM 308 CG LEU A 19 -17.329 -15.717 -0.762 1.00 65.11 C ATOM 309 CD1 LEU A 19 -17.200 -15.600 -2.273 1.00 13.40 C ATOM 310 CD2 LEU A 19 -17.172 -17.166 -0.323 1.00 1.41 C ATOM 0 H LEU A 19 -14.328 -13.182 -0.328 1.00 55.32 H new ATOM 0 HA LEU A 19 -16.665 -13.161 -1.367 1.00 5.42 H new ATOM 0 HB2 LEU A 19 -15.301 -15.150 -0.379 1.00 73.13 H new ATOM 0 HB3 LEU A 19 -16.361 -15.005 1.009 1.00 73.13 H new ATOM 0 HG LEU A 19 -18.324 -15.376 -0.475 1.00 65.11 H new ATOM 0 HD11 LEU A 19 -17.943 -16.237 -2.752 1.00 13.40 H new ATOM 0 HD12 LEU A 19 -17.362 -14.565 -2.573 1.00 13.40 H new ATOM 0 HD13 LEU A 19 -16.202 -15.914 -2.578 1.00 13.40 H new ATOM 0 HD21 LEU A 19 -17.916 -17.782 -0.829 1.00 1.41 H new ATOM 0 HD22 LEU A 19 -16.173 -17.518 -0.581 1.00 1.41 H new ATOM 0 HD23 LEU A 19 -17.315 -17.237 0.755 1.00 1.41 H new TER 322 LEU A 19