USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 237 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 TRP 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=-0.073) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0584) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.279 -1.620 0.173 1.00 20.11 N ATOM 2 CA TRP A 1 2.907 -1.321 -1.109 1.00 71.41 C ATOM 3 C TRP A 1 2.345 -0.035 -1.704 1.00 11.23 C ATOM 4 O TRP A 1 1.188 0.013 -2.122 1.00 63.42 O ATOM 5 CB TRP A 1 2.700 -2.481 -2.084 1.00 72.52 C ATOM 6 CG TRP A 1 3.904 -2.769 -2.929 1.00 72.31 C ATOM 7 CD1 TRP A 1 3.939 -2.900 -4.288 1.00 42.20 C ATOM 8 CD2 TRP A 1 5.246 -2.964 -2.470 1.00 70.22 C ATOM 9 NE1 TRP A 1 5.223 -3.164 -4.702 1.00 34.13 N ATOM 10 CE2 TRP A 1 6.043 -3.208 -3.606 1.00 2.32 C ATOM 11 CE3 TRP A 1 5.852 -2.955 -1.211 1.00 43.53 C ATOM 12 CZ2 TRP A 1 7.413 -3.440 -3.517 1.00 61.31 C ATOM 13 CZ3 TRP A 1 7.212 -3.186 -1.125 1.00 11.10 C ATOM 14 CH2 TRP A 1 7.980 -3.425 -2.272 1.00 24.30 C ATOM 0 H1 TRP A 1 2.678 -2.500 0.558 1.00 20.11 H new ATOM 0 H2 TRP A 1 2.457 -0.839 0.837 1.00 20.11 H new ATOM 0 H3 TRP A 1 1.254 -1.734 0.039 1.00 20.11 H new ATOM 0 HA TRP A 1 3.975 -1.184 -0.939 1.00 71.41 H new ATOM 0 HB2 TRP A 1 2.437 -3.377 -1.521 1.00 72.52 H new ATOM 0 HB3 TRP A 1 1.855 -2.254 -2.734 1.00 72.52 H new ATOM 0 HD1 TRP A 1 3.084 -2.810 -4.941 1.00 42.20 H new ATOM 0 HE1 TRP A 1 5.517 -3.304 -5.669 1.00 34.13 H new ATOM 0 HE3 TRP A 1 5.268 -2.771 -0.321 1.00 43.53 H new ATOM 0 HZ2 TRP A 1 8.007 -3.625 -4.400 1.00 61.31 H new ATOM 0 HZ3 TRP A 1 7.691 -3.182 -0.157 1.00 11.10 H new ATOM 0 HH2 TRP A 1 9.041 -3.601 -2.171 1.00 24.30 H new ATOM 25 N TRP A 2 3.170 1.005 -1.738 1.00 11.30 N ATOM 26 CA TRP A 2 2.754 2.293 -2.282 1.00 73.03 C ATOM 27 C TRP A 2 2.910 2.319 -3.799 1.00 34.12 C ATOM 28 O TRP A 2 2.142 2.979 -4.499 1.00 72.43 O ATOM 29 CB TRP A 2 3.570 3.423 -1.654 1.00 3.41 C ATOM 30 CG TRP A 2 4.579 4.018 -2.589 1.00 41.42 C ATOM 31 CD1 TRP A 2 5.914 3.736 -2.642 1.00 3.53 C ATOM 32 CD2 TRP A 2 4.333 4.998 -3.604 1.00 64.55 C ATOM 33 NE1 TRP A 2 6.514 4.482 -3.629 1.00 34.44 N ATOM 34 CE2 TRP A 2 5.565 5.262 -4.234 1.00 42.45 C ATOM 35 CE3 TRP A 2 3.193 5.675 -4.044 1.00 72.41 C ATOM 36 CZ2 TRP A 2 5.686 6.176 -5.278 1.00 72.23 C ATOM 37 CZ3 TRP A 2 3.314 6.581 -5.080 1.00 42.11 C ATOM 38 CH2 TRP A 2 4.553 6.825 -5.688 1.00 72.44 C ATOM 0 H TRP A 2 4.131 0.982 -1.396 1.00 11.30 H new ATOM 0 HA TRP A 2 1.701 2.438 -2.041 1.00 73.03 H new ATOM 0 HB2 TRP A 2 2.892 4.207 -1.316 1.00 3.41 H new ATOM 0 HB3 TRP A 2 4.083 3.043 -0.771 1.00 3.41 H new ATOM 0 HD1 TRP A 2 6.424 3.031 -2.003 1.00 3.53 H new ATOM 0 HE1 TRP A 2 7.505 4.458 -3.871 1.00 34.44 H new ATOM 0 HE3 TRP A 2 2.234 5.493 -3.582 1.00 72.41 H new ATOM 0 HZ2 TRP A 2 6.640 6.366 -5.747 1.00 72.23 H new ATOM 0 HZ3 TRP A 2 2.439 7.110 -5.427 1.00 42.11 H new ATOM 0 HH2 TRP A 2 4.615 7.539 -6.496 1.00 72.44 H new ATOM 49 N TRP A 3 3.906 1.598 -4.299 1.00 24.11 N ATOM 50 CA TRP A 3 4.162 1.539 -5.734 1.00 32.13 C ATOM 51 C TRP A 3 3.377 0.403 -6.380 1.00 30.40 C ATOM 52 O TRP A 3 3.787 -0.146 -7.403 1.00 44.42 O ATOM 53 CB TRP A 3 5.657 1.358 -5.999 1.00 42.14 C ATOM 54 CG TRP A 3 6.180 2.252 -7.082 1.00 45.15 C ATOM 55 CD1 TRP A 3 5.838 3.555 -7.307 1.00 33.03 C ATOM 56 CD2 TRP A 3 7.138 1.908 -8.089 1.00 44.24 C ATOM 57 NE1 TRP A 3 6.525 4.042 -8.392 1.00 70.35 N ATOM 58 CE2 TRP A 3 7.330 3.051 -8.890 1.00 1.41 C ATOM 59 CE3 TRP A 3 7.854 0.747 -8.392 1.00 23.24 C ATOM 60 CZ2 TRP A 3 8.207 3.064 -9.972 1.00 35.24 C ATOM 61 CZ3 TRP A 3 8.724 0.761 -9.466 1.00 34.33 C ATOM 62 CH2 TRP A 3 8.894 1.913 -10.245 1.00 24.22 C ATOM 0 H TRP A 3 4.550 1.046 -3.733 1.00 24.11 H new ATOM 0 HA TRP A 3 3.834 2.480 -6.176 1.00 32.13 H new ATOM 0 HB2 TRP A 3 6.208 1.553 -5.079 1.00 42.14 H new ATOM 0 HB3 TRP A 3 5.848 0.320 -6.271 1.00 42.14 H new ATOM 0 HD1 TRP A 3 5.131 4.120 -6.718 1.00 33.03 H new ATOM 0 HE1 TRP A 3 6.448 4.988 -8.766 1.00 70.35 H new ATOM 0 HE3 TRP A 3 7.730 -0.146 -7.797 1.00 23.24 H new ATOM 0 HZ2 TRP A 3 8.340 3.951 -10.574 1.00 35.24 H new ATOM 0 HZ3 TRP A 3 9.282 -0.131 -9.709 1.00 34.33 H new ATOM 0 HH2 TRP A 3 9.581 1.892 -11.078 1.00 24.22 H new ATOM 73 N LYS A 4 2.246 0.053 -5.777 1.00 73.12 N ATOM 74 CA LYS A 4 1.402 -1.018 -6.295 1.00 13.44 C ATOM 75 C LYS A 4 0.896 -0.683 -7.694 1.00 71.32 C ATOM 76 O LYS A 4 0.439 -1.562 -8.426 1.00 10.12 O ATOM 77 CB LYS A 4 0.217 -1.259 -5.357 1.00 32.23 C ATOM 78 CG LYS A 4 -0.536 -2.546 -5.647 1.00 52.11 C ATOM 79 CD LYS A 4 -1.551 -2.856 -4.559 1.00 50.35 C ATOM 80 CE LYS A 4 -2.839 -3.416 -5.143 1.00 14.35 C ATOM 81 NZ LYS A 4 -3.609 -4.200 -4.137 1.00 5.21 N ATOM 0 H LYS A 4 1.892 0.495 -4.929 1.00 73.12 H new ATOM 0 HA LYS A 4 2.003 -1.925 -6.353 1.00 13.44 H new ATOM 0 HB2 LYS A 4 0.577 -1.283 -4.329 1.00 32.23 H new ATOM 0 HB3 LYS A 4 -0.473 -0.419 -5.434 1.00 32.23 H new ATOM 0 HG2 LYS A 4 -1.045 -2.462 -6.607 1.00 52.11 H new ATOM 0 HG3 LYS A 4 0.171 -3.371 -5.732 1.00 52.11 H new ATOM 0 HD2 LYS A 4 -1.126 -3.574 -3.857 1.00 50.35 H new ATOM 0 HD3 LYS A 4 -1.770 -1.949 -3.995 1.00 50.35 H new ATOM 0 HE2 LYS A 4 -3.455 -2.597 -5.515 1.00 14.35 H new ATOM 0 HE3 LYS A 4 -2.604 -4.052 -5.997 1.00 14.35 H new ATOM 0 HZ1 LYS A 4 -4.480 -4.565 -4.574 1.00 5.21 H new ATOM 0 HZ2 LYS A 4 -3.031 -4.996 -3.801 1.00 5.21 H new ATOM 0 HZ3 LYS A 4 -3.855 -3.587 -3.334 1.00 5.21 H new ATOM 95 N TYR A 5 0.982 0.591 -8.061 1.00 32.53 N ATOM 96 CA TYR A 5 0.532 1.040 -9.373 1.00 12.54 C ATOM 97 C TYR A 5 1.284 0.316 -10.485 1.00 4.24 C ATOM 98 O TYR A 5 0.753 0.108 -11.575 1.00 33.15 O ATOM 99 CB TYR A 5 0.725 2.551 -9.511 1.00 3.52 C ATOM 100 CG TYR A 5 0.181 3.341 -8.342 1.00 53.10 C ATOM 101 CD1 TYR A 5 -1.086 3.083 -7.834 1.00 32.25 C ATOM 102 CD2 TYR A 5 0.934 4.345 -7.746 1.00 12.14 C ATOM 103 CE1 TYR A 5 -1.588 3.802 -6.766 1.00 41.44 C ATOM 104 CE2 TYR A 5 0.441 5.069 -6.677 1.00 73.31 C ATOM 105 CZ TYR A 5 -0.821 4.794 -6.191 1.00 43.05 C ATOM 106 OH TYR A 5 -1.316 5.512 -5.127 1.00 53.14 O ATOM 0 H TYR A 5 1.359 1.331 -7.468 1.00 32.53 H new ATOM 0 HA TYR A 5 -0.528 0.805 -9.465 1.00 12.54 H new ATOM 0 HB2 TYR A 5 1.788 2.764 -9.619 1.00 3.52 H new ATOM 0 HB3 TYR A 5 0.237 2.889 -10.425 1.00 3.52 H new ATOM 0 HD1 TYR A 5 -1.689 2.307 -8.282 1.00 32.25 H new ATOM 0 HD2 TYR A 5 1.922 4.563 -8.125 1.00 12.14 H new ATOM 0 HE1 TYR A 5 -2.575 3.589 -6.384 1.00 41.44 H new ATOM 0 HE2 TYR A 5 1.040 5.846 -6.225 1.00 73.31 H new ATOM 0 HH TYR A 5 -0.650 6.171 -4.839 1.00 53.14 H new ATOM 116 N GLU A 6 2.526 -0.065 -10.199 1.00 75.32 N ATOM 117 CA GLU A 6 3.352 -0.766 -11.175 1.00 30.21 C ATOM 118 C GLU A 6 3.160 -2.276 -11.066 1.00 23.24 C ATOM 119 O GLU A 6 3.790 -3.046 -11.792 1.00 34.34 O ATOM 120 CB GLU A 6 4.827 -0.413 -10.975 1.00 1.53 C ATOM 121 CG GLU A 6 5.052 1.013 -10.500 1.00 2.14 C ATOM 122 CD GLU A 6 4.546 2.045 -11.489 1.00 61.41 C ATOM 123 OE1 GLU A 6 4.257 1.666 -12.644 1.00 4.31 O ATOM 124 OE2 GLU A 6 4.439 3.229 -11.110 1.00 1.35 O ATOM 0 H GLU A 6 2.981 0.100 -9.301 1.00 75.32 H new ATOM 0 HA GLU A 6 3.041 -0.448 -12.170 1.00 30.21 H new ATOM 0 HB2 GLU A 6 5.262 -1.101 -10.250 1.00 1.53 H new ATOM 0 HB3 GLU A 6 5.358 -0.562 -11.915 1.00 1.53 H new ATOM 0 HG2 GLU A 6 4.551 1.156 -9.543 1.00 2.14 H new ATOM 0 HG3 GLU A 6 6.117 1.171 -10.329 1.00 2.14 H new ATOM 131 N ILE A 7 2.288 -2.691 -10.153 1.00 60.33 N ATOM 132 CA ILE A 7 2.013 -4.108 -9.949 1.00 60.11 C ATOM 133 C ILE A 7 0.703 -4.515 -10.615 1.00 63.54 C ATOM 134 O ILE A 7 0.591 -5.607 -11.175 1.00 50.21 O ATOM 135 CB ILE A 7 1.944 -4.458 -8.451 1.00 3.02 C ATOM 136 CG1 ILE A 7 3.354 -4.583 -7.869 1.00 32.21 C ATOM 137 CG2 ILE A 7 1.163 -5.747 -8.243 1.00 41.12 C ATOM 138 CD1 ILE A 7 4.141 -5.743 -8.437 1.00 21.32 C ATOM 0 H ILE A 7 1.760 -2.066 -9.543 1.00 60.33 H new ATOM 0 HA ILE A 7 2.836 -4.658 -10.405 1.00 60.11 H new ATOM 0 HB ILE A 7 1.425 -3.654 -7.929 1.00 3.02 H new ATOM 0 HG12 ILE A 7 3.899 -3.658 -8.057 1.00 32.21 H new ATOM 0 HG13 ILE A 7 3.283 -4.697 -6.787 1.00 32.21 H new ATOM 0 HG21 ILE A 7 1.123 -5.981 -7.179 1.00 41.12 H new ATOM 0 HG22 ILE A 7 0.150 -5.624 -8.626 1.00 41.12 H new ATOM 0 HG23 ILE A 7 1.656 -6.561 -8.775 1.00 41.12 H new ATOM 0 HD11 ILE A 7 5.130 -5.770 -7.980 1.00 21.32 H new ATOM 0 HD12 ILE A 7 3.618 -6.676 -8.226 1.00 21.32 H new ATOM 0 HD13 ILE A 7 4.243 -5.620 -9.515 1.00 21.32 H new ATOM 150 N THR A 8 -0.287 -3.630 -10.553 1.00 65.04 N ATOM 151 CA THR A 8 -1.589 -3.896 -11.151 1.00 22.30 C ATOM 152 C THR A 8 -1.444 -4.413 -12.578 1.00 2.51 C ATOM 153 O THR A 8 -2.273 -5.187 -13.057 1.00 22.11 O ATOM 154 CB THR A 8 -2.471 -2.634 -11.161 1.00 50.31 C ATOM 155 OG1 THR A 8 -2.005 -1.718 -12.159 1.00 30.42 O ATOM 156 CG2 THR A 8 -2.461 -1.956 -9.799 1.00 51.33 C ATOM 0 H THR A 8 -0.211 -2.722 -10.094 1.00 65.04 H new ATOM 0 HA THR A 8 -2.068 -4.660 -10.538 1.00 22.30 H new ATOM 0 HB THR A 8 -3.493 -2.934 -11.393 1.00 50.31 H new ATOM 0 HG1 THR A 8 -2.572 -0.919 -12.160 1.00 30.42 H new ATOM 0 HG21 THR A 8 -3.091 -1.067 -9.830 1.00 51.33 H new ATOM 0 HG22 THR A 8 -2.844 -2.645 -9.047 1.00 51.33 H new ATOM 0 HG23 THR A 8 -1.441 -1.669 -9.543 1.00 51.33 H new ATOM 164 N THR A 9 -0.384 -3.979 -13.254 1.00 73.43 N ATOM 165 CA THR A 9 -0.131 -4.398 -14.627 1.00 42.42 C ATOM 166 C THR A 9 -0.091 -5.917 -14.741 1.00 23.23 C ATOM 167 O THR A 9 -0.803 -6.507 -15.553 1.00 73.23 O ATOM 168 CB THR A 9 1.196 -3.820 -15.155 1.00 1.44 C ATOM 169 OG1 THR A 9 1.605 -4.526 -16.331 1.00 71.11 O ATOM 170 CG2 THR A 9 2.285 -3.913 -14.097 1.00 3.32 C ATOM 0 H THR A 9 0.312 -3.338 -12.873 1.00 73.43 H new ATOM 0 HA THR A 9 -0.953 -4.013 -15.231 1.00 42.42 H new ATOM 0 HB THR A 9 1.037 -2.770 -15.400 1.00 1.44 H new ATOM 0 HG1 THR A 9 2.448 -4.151 -16.661 1.00 71.11 H new ATOM 0 HG21 THR A 9 3.213 -3.499 -14.492 1.00 3.32 H new ATOM 0 HG22 THR A 9 1.983 -3.350 -13.214 1.00 3.32 H new ATOM 0 HG23 THR A 9 2.440 -4.957 -13.826 1.00 3.32 H new ATOM 178 N ILE A 10 0.746 -6.545 -13.921 1.00 72.12 N ATOM 179 CA ILE A 10 0.876 -7.997 -13.929 1.00 45.22 C ATOM 180 C ILE A 10 -0.099 -8.642 -12.951 1.00 11.03 C ATOM 181 O ILE A 10 -0.450 -9.814 -13.089 1.00 61.31 O ATOM 182 CB ILE A 10 2.309 -8.435 -13.572 1.00 61.14 C ATOM 183 CG1 ILE A 10 2.534 -8.340 -12.062 1.00 14.11 C ATOM 184 CG2 ILE A 10 3.325 -7.583 -14.319 1.00 70.51 C ATOM 185 CD1 ILE A 10 2.930 -6.956 -11.596 1.00 21.51 C ATOM 0 H ILE A 10 1.343 -6.071 -13.243 1.00 72.12 H new ATOM 0 HA ILE A 10 0.644 -8.329 -14.941 1.00 45.22 H new ATOM 0 HB ILE A 10 2.441 -9.474 -13.875 1.00 61.14 H new ATOM 0 HG12 ILE A 10 1.621 -8.641 -11.547 1.00 14.11 H new ATOM 0 HG13 ILE A 10 3.311 -9.048 -11.773 1.00 14.11 H new ATOM 0 HG21 ILE A 10 4.333 -7.905 -14.056 1.00 70.51 H new ATOM 0 HG22 ILE A 10 3.176 -7.697 -15.393 1.00 70.51 H new ATOM 0 HG23 ILE A 10 3.195 -6.536 -14.044 1.00 70.51 H new ATOM 0 HD11 ILE A 10 3.073 -6.963 -10.515 1.00 21.51 H new ATOM 0 HD12 ILE A 10 3.859 -6.660 -12.083 1.00 21.51 H new ATOM 0 HD13 ILE A 10 2.144 -6.247 -11.853 1.00 21.51 H new ATOM 197 N HIS A 11 -0.536 -7.868 -11.962 1.00 24.21 N ATOM 198 CA HIS A 11 -1.474 -8.363 -10.961 1.00 24.43 C ATOM 199 C HIS A 11 -2.724 -8.934 -11.623 1.00 12.31 C ATOM 200 O HIS A 11 -3.457 -9.716 -11.018 1.00 45.42 O ATOM 201 CB HIS A 11 -1.860 -7.243 -9.995 1.00 23.14 C ATOM 202 CG HIS A 11 -2.732 -7.699 -8.866 1.00 74.42 C ATOM 203 ND1 HIS A 11 -2.555 -8.903 -8.217 1.00 11.11 N ATOM 204 CD2 HIS A 11 -3.793 -7.105 -8.271 1.00 21.10 C ATOM 205 CE1 HIS A 11 -3.470 -9.030 -7.272 1.00 41.13 C ATOM 206 NE2 HIS A 11 -4.233 -7.952 -7.284 1.00 33.11 N ATOM 0 H HIS A 11 -0.255 -6.896 -11.833 1.00 24.21 H new ATOM 0 HA HIS A 11 -0.984 -9.161 -10.403 1.00 24.43 H new ATOM 0 HB2 HIS A 11 -0.953 -6.799 -9.586 1.00 23.14 H new ATOM 0 HB3 HIS A 11 -2.377 -6.459 -10.549 1.00 23.14 H new ATOM 0 HD2 HIS A 11 -4.215 -6.144 -8.525 1.00 21.10 H new ATOM 0 HE1 HIS A 11 -3.576 -9.872 -6.604 1.00 41.13 H new ATOM 0 HE2 HIS A 11 -5.021 -7.777 -6.661 1.00 33.11 H new ATOM 214 N ASN A 12 -2.962 -8.536 -12.869 1.00 11.25 N ATOM 215 CA ASN A 12 -4.125 -9.006 -13.612 1.00 71.33 C ATOM 216 C ASN A 12 -3.922 -10.441 -14.089 1.00 64.13 C ATOM 217 O ASN A 12 -4.880 -11.134 -14.435 1.00 44.23 O ATOM 218 CB ASN A 12 -4.395 -8.092 -14.809 1.00 61.43 C ATOM 219 CG ASN A 12 -5.579 -7.173 -14.579 1.00 62.05 C ATOM 220 OD1 ASN A 12 -6.567 -7.220 -15.312 1.00 61.03 O ATOM 221 ND2 ASN A 12 -5.484 -6.330 -13.558 1.00 24.34 N ATOM 0 H ASN A 12 -2.365 -7.889 -13.385 1.00 11.25 H new ATOM 0 HA ASN A 12 -4.986 -8.982 -12.944 1.00 71.33 H new ATOM 0 HB2 ASN A 12 -3.508 -7.493 -15.013 1.00 61.43 H new ATOM 0 HB3 ASN A 12 -4.578 -8.701 -15.694 1.00 61.43 H new ATOM 0 HD21 ASN A 12 -6.249 -5.687 -13.355 1.00 24.34 H new ATOM 0 HD22 ASN A 12 -4.646 -6.326 -12.977 1.00 24.34 H new ATOM 228 N LEU A 13 -2.668 -10.881 -14.105 1.00 34.44 N ATOM 229 CA LEU A 13 -2.338 -12.235 -14.538 1.00 50.55 C ATOM 230 C LEU A 13 -1.675 -13.021 -13.412 1.00 44.32 C ATOM 231 O LEU A 13 -1.653 -14.252 -13.429 1.00 51.42 O ATOM 232 CB LEU A 13 -1.415 -12.189 -15.757 1.00 65.31 C ATOM 233 CG LEU A 13 0.060 -11.900 -15.472 1.00 15.22 C ATOM 234 CD1 LEU A 13 0.910 -13.126 -15.763 1.00 25.21 C ATOM 235 CD2 LEU A 13 0.538 -10.710 -16.291 1.00 54.10 C ATOM 0 H LEU A 13 -1.864 -10.320 -13.823 1.00 34.44 H new ATOM 0 HA LEU A 13 -3.265 -12.740 -14.810 1.00 50.55 H new ATOM 0 HB2 LEU A 13 -1.484 -13.145 -16.276 1.00 65.31 H new ATOM 0 HB3 LEU A 13 -1.788 -11.427 -16.442 1.00 65.31 H new ATOM 0 HG LEU A 13 0.165 -11.654 -14.415 1.00 15.22 H new ATOM 0 HD11 LEU A 13 1.956 -12.901 -15.554 1.00 25.21 H new ATOM 0 HD12 LEU A 13 0.584 -13.953 -15.132 1.00 25.21 H new ATOM 0 HD13 LEU A 13 0.801 -13.404 -16.811 1.00 25.21 H new ATOM 0 HD21 LEU A 13 1.589 -10.519 -16.076 1.00 54.10 H new ATOM 0 HD22 LEU A 13 0.419 -10.927 -17.352 1.00 54.10 H new ATOM 0 HD23 LEU A 13 -0.051 -9.830 -16.032 1.00 54.10 H new ATOM 247 N PHE A 14 -1.136 -12.302 -12.433 1.00 41.42 N ATOM 248 CA PHE A 14 -0.473 -12.932 -11.297 1.00 42.35 C ATOM 249 C PHE A 14 -1.495 -13.492 -10.313 1.00 12.52 C ATOM 250 O PHE A 14 -1.193 -14.398 -9.537 1.00 35.33 O ATOM 251 CB PHE A 14 0.437 -11.926 -10.589 1.00 21.21 C ATOM 252 CG PHE A 14 1.899 -12.153 -10.850 1.00 32.14 C ATOM 253 CD1 PHE A 14 2.617 -13.068 -10.096 1.00 54.11 C ATOM 254 CD2 PHE A 14 2.555 -11.452 -11.848 1.00 51.14 C ATOM 255 CE1 PHE A 14 3.962 -13.278 -10.333 1.00 52.25 C ATOM 256 CE2 PHE A 14 3.900 -11.658 -12.091 1.00 0.03 C ATOM 257 CZ PHE A 14 4.604 -12.573 -11.333 1.00 1.02 C ATOM 0 H PHE A 14 -1.145 -11.282 -12.403 1.00 41.42 H new ATOM 0 HA PHE A 14 0.132 -13.757 -11.673 1.00 42.35 H new ATOM 0 HB2 PHE A 14 0.171 -10.919 -10.910 1.00 21.21 H new ATOM 0 HB3 PHE A 14 0.256 -11.977 -9.515 1.00 21.21 H new ATOM 0 HD1 PHE A 14 2.120 -13.623 -9.314 1.00 54.11 H new ATOM 0 HD2 PHE A 14 2.009 -10.736 -12.444 1.00 51.14 H new ATOM 0 HE1 PHE A 14 4.511 -13.992 -9.737 1.00 52.25 H new ATOM 0 HE2 PHE A 14 4.400 -11.104 -12.872 1.00 0.03 H new ATOM 0 HZ PHE A 14 5.655 -12.737 -11.522 1.00 1.02 H new ATOM 267 N ARG A 15 -2.706 -12.944 -10.350 1.00 45.25 N ATOM 268 CA ARG A 15 -3.772 -13.386 -9.461 1.00 34.41 C ATOM 269 C ARG A 15 -4.013 -14.886 -9.605 1.00 74.31 C ATOM 270 O ARG A 15 -4.511 -15.538 -8.686 1.00 45.41 O ATOM 271 CB ARG A 15 -5.063 -12.621 -9.758 1.00 12.15 C ATOM 272 CG ARG A 15 -5.533 -12.753 -11.197 1.00 62.20 C ATOM 273 CD ARG A 15 -6.148 -11.458 -11.704 1.00 5.02 C ATOM 274 NE ARG A 15 -7.161 -10.939 -10.790 1.00 14.12 N ATOM 275 CZ ARG A 15 -7.852 -9.827 -11.014 1.00 15.23 C ATOM 276 NH1 ARG A 15 -7.640 -9.121 -12.116 1.00 32.02 N ATOM 277 NH2 ARG A 15 -8.759 -9.419 -10.134 1.00 44.13 N ATOM 0 H ARG A 15 -2.972 -12.193 -10.987 1.00 45.25 H new ATOM 0 HA ARG A 15 -3.464 -13.181 -8.436 1.00 34.41 H new ATOM 0 HB2 ARG A 15 -5.849 -12.980 -9.094 1.00 12.15 H new ATOM 0 HB3 ARG A 15 -4.911 -11.566 -9.530 1.00 12.15 H new ATOM 0 HG2 ARG A 15 -4.691 -13.030 -11.832 1.00 62.20 H new ATOM 0 HG3 ARG A 15 -6.265 -13.557 -11.269 1.00 62.20 H new ATOM 0 HD2 ARG A 15 -5.364 -10.712 -11.838 1.00 5.02 H new ATOM 0 HD3 ARG A 15 -6.596 -11.628 -12.683 1.00 5.02 H new ATOM 0 HE ARG A 15 -7.348 -11.459 -9.933 1.00 14.12 H new ATOM 0 HH11 ARG A 15 -6.945 -9.431 -12.795 1.00 32.02 H new ATOM 0 HH12 ARG A 15 -8.172 -8.267 -12.285 1.00 32.02 H new ATOM 0 HH21 ARG A 15 -8.925 -9.960 -9.285 1.00 44.13 H new ATOM 0 HH22 ARG A 15 -9.289 -8.565 -10.307 1.00 44.13 H new ATOM 291 N LYS A 16 -3.658 -15.428 -10.765 1.00 32.51 N ATOM 292 CA LYS A 16 -3.834 -16.851 -11.031 1.00 33.22 C ATOM 293 C LYS A 16 -2.976 -17.691 -10.090 1.00 14.11 C ATOM 294 O LYS A 16 -3.177 -18.900 -9.963 1.00 44.31 O ATOM 295 CB LYS A 16 -3.475 -17.168 -12.484 1.00 53.34 C ATOM 296 CG LYS A 16 -1.990 -17.058 -12.782 1.00 1.22 C ATOM 297 CD LYS A 16 -1.294 -18.402 -12.650 1.00 61.14 C ATOM 298 CE LYS A 16 0.034 -18.417 -13.393 1.00 34.43 C ATOM 299 NZ LYS A 16 1.073 -19.187 -12.654 1.00 41.43 N ATOM 0 H LYS A 16 -3.246 -14.903 -11.537 1.00 32.51 H new ATOM 0 HA LYS A 16 -4.881 -17.100 -10.859 1.00 33.22 H new ATOM 0 HB2 LYS A 16 -3.810 -18.178 -12.720 1.00 53.34 H new ATOM 0 HB3 LYS A 16 -4.020 -16.489 -13.140 1.00 53.34 H new ATOM 0 HG2 LYS A 16 -1.848 -16.671 -13.791 1.00 1.22 H new ATOM 0 HG3 LYS A 16 -1.533 -16.342 -12.099 1.00 1.22 H new ATOM 0 HD2 LYS A 16 -1.125 -18.624 -11.596 1.00 61.14 H new ATOM 0 HD3 LYS A 16 -1.940 -19.188 -13.041 1.00 61.14 H new ATOM 0 HE2 LYS A 16 -0.108 -18.854 -14.382 1.00 34.43 H new ATOM 0 HE3 LYS A 16 0.378 -17.394 -13.543 1.00 34.43 H new ATOM 0 HZ1 LYS A 16 1.912 -19.304 -13.257 1.00 41.43 H new ATOM 0 HZ2 LYS A 16 1.337 -18.673 -11.789 1.00 41.43 H new ATOM 0 HZ3 LYS A 16 0.696 -20.122 -12.399 1.00 41.43 H new ATOM 313 N LEU A 17 -2.022 -17.043 -9.431 1.00 22.40 N ATOM 314 CA LEU A 17 -1.134 -17.731 -8.500 1.00 1.45 C ATOM 315 C LEU A 17 -1.298 -17.182 -7.086 1.00 31.44 C ATOM 316 O LEU A 17 -1.410 -17.941 -6.122 1.00 71.43 O ATOM 317 CB LEU A 17 0.321 -17.585 -8.949 1.00 71.14 C ATOM 318 CG LEU A 17 1.369 -18.255 -8.060 1.00 73.20 C ATOM 319 CD1 LEU A 17 2.147 -19.299 -8.846 1.00 31.23 C ATOM 320 CD2 LEU A 17 2.312 -17.216 -7.471 1.00 74.10 C ATOM 0 H LEU A 17 -1.843 -16.043 -9.524 1.00 22.40 H new ATOM 0 HA LEU A 17 -1.402 -18.788 -8.494 1.00 1.45 H new ATOM 0 HB2 LEU A 17 0.412 -17.994 -9.955 1.00 71.14 H new ATOM 0 HB3 LEU A 17 0.555 -16.522 -9.014 1.00 71.14 H new ATOM 0 HG LEU A 17 0.855 -18.756 -7.240 1.00 73.20 H new ATOM 0 HD11 LEU A 17 2.888 -19.765 -8.197 1.00 31.23 H new ATOM 0 HD12 LEU A 17 1.461 -20.060 -9.218 1.00 31.23 H new ATOM 0 HD13 LEU A 17 2.650 -18.821 -9.687 1.00 31.23 H new ATOM 0 HD21 LEU A 17 3.051 -17.711 -6.841 1.00 74.10 H new ATOM 0 HD22 LEU A 17 2.819 -16.686 -8.277 1.00 74.10 H new ATOM 0 HD23 LEU A 17 1.742 -16.506 -6.872 1.00 74.10 H new ATOM 332 N THR A 18 -1.314 -15.858 -6.968 1.00 21.21 N ATOM 333 CA THR A 18 -1.466 -15.208 -5.673 1.00 3.25 C ATOM 334 C THR A 18 -2.697 -15.726 -4.938 1.00 41.11 C ATOM 335 O THR A 18 -2.586 -16.517 -4.001 1.00 71.21 O ATOM 336 CB THR A 18 -1.576 -13.679 -5.821 1.00 52.42 C ATOM 337 OG1 THR A 18 -1.550 -13.318 -7.207 1.00 5.13 O ATOM 338 CG2 THR A 18 -0.441 -12.980 -5.088 1.00 62.22 C ATOM 0 H THR A 18 -1.223 -15.215 -7.754 1.00 21.21 H new ATOM 0 HA THR A 18 -0.574 -15.446 -5.094 1.00 3.25 H new ATOM 0 HB THR A 18 -2.521 -13.361 -5.380 1.00 52.42 H new ATOM 0 HG1 THR A 18 -1.622 -12.344 -7.293 1.00 5.13 H new ATOM 0 HG21 THR A 18 -0.541 -11.901 -5.207 1.00 62.22 H new ATOM 0 HG22 THR A 18 -0.482 -13.233 -4.029 1.00 62.22 H new ATOM 0 HG23 THR A 18 0.514 -13.304 -5.502 1.00 62.22 H new ATOM 346 N HIS A 19 -3.871 -15.275 -5.370 1.00 22.45 N ATOM 347 CA HIS A 19 -5.124 -15.695 -4.753 1.00 32.21 C ATOM 348 C HIS A 19 -5.220 -17.217 -4.699 1.00 53.02 C ATOM 349 O HIS A 19 -5.729 -17.783 -3.731 1.00 42.42 O ATOM 350 CB HIS A 19 -6.314 -15.124 -5.526 1.00 24.42 C ATOM 351 CG HIS A 19 -7.240 -14.305 -4.680 1.00 62.55 C ATOM 352 ND1 HIS A 19 -7.871 -14.801 -3.559 1.00 1.41 N ATOM 353 CD2 HIS A 19 -7.639 -13.017 -4.797 1.00 72.53 C ATOM 354 CE1 HIS A 19 -8.620 -13.853 -3.023 1.00 62.24 C ATOM 355 NE2 HIS A 19 -8.496 -12.761 -3.756 1.00 14.24 N ATOM 0 H HIS A 19 -3.980 -14.620 -6.144 1.00 22.45 H new ATOM 0 HA HIS A 19 -5.145 -15.311 -3.733 1.00 32.21 H new ATOM 0 HB2 HIS A 19 -5.943 -14.508 -6.345 1.00 24.42 H new ATOM 0 HB3 HIS A 19 -6.874 -15.945 -5.973 1.00 24.42 H new ATOM 0 HD2 HIS A 19 -7.339 -12.321 -5.566 1.00 72.53 H new ATOM 0 HE1 HIS A 19 -9.229 -13.954 -2.137 1.00 62.24 H new ATOM 0 HE2 HIS A 19 -8.962 -11.871 -3.577 1.00 14.24 H new ATOM 363 N ARG A 20 -4.730 -17.873 -5.745 1.00 65.35 N ATOM 364 CA ARG A 20 -4.762 -19.329 -5.818 1.00 31.10 C ATOM 365 C ARG A 20 -3.880 -19.947 -4.737 1.00 62.13 C ATOM 366 O ARG A 20 -4.030 -21.121 -4.395 1.00 5.25 O ATOM 367 CB ARG A 20 -4.303 -19.803 -7.198 1.00 54.44 C ATOM 368 CG ARG A 20 -5.057 -21.021 -7.706 1.00 11.01 C ATOM 369 CD ARG A 20 -6.539 -20.728 -7.877 1.00 14.32 C ATOM 370 NE ARG A 20 -6.930 -20.683 -9.283 1.00 41.44 N ATOM 371 CZ ARG A 20 -8.193 -20.679 -9.696 1.00 4.42 C ATOM 372 NH1 ARG A 20 -9.182 -20.716 -8.814 1.00 23.33 N ATOM 373 NH2 ARG A 20 -8.468 -20.636 -10.993 1.00 61.32 N ATOM 0 H ARG A 20 -4.306 -17.419 -6.554 1.00 65.35 H new ATOM 0 HA ARG A 20 -5.790 -19.653 -5.654 1.00 31.10 H new ATOM 0 HB2 ARG A 20 -4.424 -18.988 -7.911 1.00 54.44 H new ATOM 0 HB3 ARG A 20 -3.239 -20.036 -7.157 1.00 54.44 H new ATOM 0 HG2 ARG A 20 -4.636 -21.339 -8.660 1.00 11.01 H new ATOM 0 HG3 ARG A 20 -4.927 -21.848 -7.008 1.00 11.01 H new ATOM 0 HD2 ARG A 20 -7.121 -21.493 -7.363 1.00 14.32 H new ATOM 0 HD3 ARG A 20 -6.777 -19.775 -7.404 1.00 14.32 H new ATOM 0 HE ARG A 20 -6.193 -20.653 -9.987 1.00 41.44 H new ATOM 0 HH11 ARG A 20 -8.974 -20.748 -7.816 1.00 23.33 H new ATOM 0 HH12 ARG A 20 -10.151 -20.713 -9.134 1.00 23.33 H new ATOM 0 HH21 ARG A 20 -7.710 -20.606 -11.674 1.00 61.32 H new ATOM 0 HH22 ARG A 20 -9.438 -20.633 -11.309 1.00 61.32 H new ATOM 387 N LEU A 21 -2.960 -19.150 -4.205 1.00 31.35 N ATOM 388 CA LEU A 21 -2.053 -19.619 -3.163 1.00 3.43 C ATOM 389 C LEU A 21 -2.532 -19.177 -1.784 1.00 13.42 C ATOM 390 O LEU A 21 -2.734 -20.001 -0.892 1.00 14.44 O ATOM 391 CB LEU A 21 -0.639 -19.093 -3.416 1.00 42.22 C ATOM 392 CG LEU A 21 0.173 -19.835 -4.478 1.00 61.30 C ATOM 393 CD1 LEU A 21 1.486 -19.116 -4.745 1.00 63.43 C ATOM 394 CD2 LEU A 21 0.428 -21.272 -4.047 1.00 33.24 C ATOM 0 H LEU A 21 -2.822 -18.177 -4.478 1.00 31.35 H new ATOM 0 HA LEU A 21 -2.040 -20.709 -3.191 1.00 3.43 H new ATOM 0 HB2 LEU A 21 -0.710 -18.045 -3.708 1.00 42.22 H new ATOM 0 HB3 LEU A 21 -0.087 -19.126 -2.477 1.00 42.22 H new ATOM 0 HG LEU A 21 -0.403 -19.851 -5.403 1.00 61.30 H new ATOM 0 HD11 LEU A 21 2.050 -19.659 -5.503 1.00 63.43 H new ATOM 0 HD12 LEU A 21 1.282 -18.105 -5.098 1.00 63.43 H new ATOM 0 HD13 LEU A 21 2.068 -19.068 -3.825 1.00 63.43 H new ATOM 0 HD21 LEU A 21 1.007 -21.785 -4.815 1.00 33.24 H new ATOM 0 HD22 LEU A 21 0.984 -21.277 -3.109 1.00 33.24 H new ATOM 0 HD23 LEU A 21 -0.524 -21.784 -3.908 1.00 33.24 H new ATOM 406 N PHE A 22 -2.715 -17.871 -1.617 1.00 3.10 N ATOM 407 CA PHE A 22 -3.172 -17.319 -0.347 1.00 51.01 C ATOM 408 C PHE A 22 -4.443 -18.019 0.124 1.00 74.31 C ATOM 409 O PHE A 22 -4.654 -18.207 1.322 1.00 1.44 O ATOM 410 CB PHE A 22 -3.424 -15.816 -0.481 1.00 54.23 C ATOM 411 CG PHE A 22 -2.280 -14.971 0.000 1.00 43.43 C ATOM 412 CD1 PHE A 22 -1.113 -14.875 -0.741 1.00 43.02 C ATOM 413 CD2 PHE A 22 -2.371 -14.271 1.192 1.00 22.33 C ATOM 414 CE1 PHE A 22 -0.058 -14.099 -0.300 1.00 43.43 C ATOM 415 CE2 PHE A 22 -1.319 -13.493 1.638 1.00 12.10 C ATOM 416 CZ PHE A 22 -0.162 -13.406 0.890 1.00 5.30 C ATOM 0 H PHE A 22 -2.554 -17.175 -2.345 1.00 3.10 H new ATOM 0 HA PHE A 22 -2.391 -17.485 0.395 1.00 51.01 H new ATOM 0 HB2 PHE A 22 -3.624 -15.581 -1.526 1.00 54.23 H new ATOM 0 HB3 PHE A 22 -4.320 -15.554 0.082 1.00 54.23 H new ATOM 0 HD1 PHE A 22 -1.027 -15.413 -1.674 1.00 43.02 H new ATOM 0 HD2 PHE A 22 -3.275 -14.334 1.780 1.00 22.33 H new ATOM 0 HE1 PHE A 22 0.847 -14.035 -0.886 1.00 43.43 H new ATOM 0 HE2 PHE A 22 -1.402 -12.954 2.570 1.00 12.10 H new ATOM 0 HZ PHE A 22 0.661 -12.797 1.235 1.00 5.30 H new ATOM 426 N ARG A 23 -5.288 -18.403 -0.828 1.00 24.30 N ATOM 427 CA ARG A 23 -6.539 -19.081 -0.511 1.00 61.14 C ATOM 428 C ARG A 23 -6.275 -20.467 0.070 1.00 4.11 C ATOM 429 O ARG A 23 -7.030 -20.951 0.913 1.00 24.42 O ATOM 430 CB ARG A 23 -7.410 -19.199 -1.763 1.00 74.41 C ATOM 431 CG ARG A 23 -6.915 -20.240 -2.754 1.00 71.10 C ATOM 432 CD ARG A 23 -7.813 -20.314 -3.979 1.00 63.42 C ATOM 433 NE ARG A 23 -7.716 -21.608 -4.651 1.00 11.41 N ATOM 434 CZ ARG A 23 -8.368 -22.694 -4.251 1.00 50.23 C ATOM 435 NH1 ARG A 23 -9.160 -22.642 -3.189 1.00 60.52 N ATOM 436 NH2 ARG A 23 -8.229 -23.834 -4.915 1.00 22.41 N ATOM 0 H ARG A 23 -5.129 -18.256 -1.825 1.00 24.30 H new ATOM 0 HA ARG A 23 -7.066 -18.487 0.236 1.00 61.14 H new ATOM 0 HB2 ARG A 23 -8.428 -19.449 -1.465 1.00 74.41 H new ATOM 0 HB3 ARG A 23 -7.452 -18.229 -2.259 1.00 74.41 H new ATOM 0 HG2 ARG A 23 -5.898 -19.997 -3.061 1.00 71.10 H new ATOM 0 HG3 ARG A 23 -6.877 -21.216 -2.270 1.00 71.10 H new ATOM 0 HD2 ARG A 23 -8.847 -20.136 -3.682 1.00 63.42 H new ATOM 0 HD3 ARG A 23 -7.541 -19.522 -4.677 1.00 63.42 H new ATOM 0 HE ARG A 23 -7.115 -21.681 -5.472 1.00 11.41 H new ATOM 0 HH11 ARG A 23 -9.270 -21.767 -2.677 1.00 60.52 H new ATOM 0 HH12 ARG A 23 -9.660 -23.477 -2.884 1.00 60.52 H new ATOM 0 HH21 ARG A 23 -7.621 -23.877 -5.733 1.00 22.41 H new ATOM 0 HH22 ARG A 23 -8.730 -24.668 -4.607 1.00 22.41 H new ATOM 450 N ARG A 24 -5.198 -21.099 -0.386 1.00 75.15 N ATOM 451 CA ARG A 24 -4.836 -22.429 0.087 1.00 63.51 C ATOM 452 C ARG A 24 -5.984 -23.413 -0.122 1.00 44.23 C ATOM 453 O ARG A 24 -5.838 -24.612 0.116 1.00 42.22 O ATOM 454 CB ARG A 24 -4.455 -22.381 1.568 1.00 52.22 C ATOM 455 CG ARG A 24 -2.966 -22.197 1.808 1.00 24.23 C ATOM 456 CD ARG A 24 -2.668 -20.855 2.459 1.00 64.44 C ATOM 457 NE ARG A 24 -3.384 -20.687 3.720 1.00 73.21 N ATOM 458 CZ ARG A 24 -3.112 -19.728 4.597 1.00 14.34 C ATOM 459 NH1 ARG A 24 -2.145 -18.855 4.352 1.00 52.33 N ATOM 460 NH2 ARG A 24 -3.809 -19.640 5.723 1.00 10.33 N ATOM 0 H ARG A 24 -4.561 -20.711 -1.082 1.00 75.15 H new ATOM 0 HA ARG A 24 -3.978 -22.771 -0.491 1.00 63.51 H new ATOM 0 HB2 ARG A 24 -4.995 -21.564 2.047 1.00 52.22 H new ATOM 0 HB3 ARG A 24 -4.781 -23.304 2.048 1.00 52.22 H new ATOM 0 HG2 ARG A 24 -2.597 -23.001 2.444 1.00 24.23 H new ATOM 0 HG3 ARG A 24 -2.432 -22.270 0.861 1.00 24.23 H new ATOM 0 HD2 ARG A 24 -1.596 -20.768 2.637 1.00 64.44 H new ATOM 0 HD3 ARG A 24 -2.944 -20.052 1.776 1.00 64.44 H new ATOM 0 HE ARG A 24 -4.134 -21.342 3.939 1.00 73.21 H new ATOM 0 HH11 ARG A 24 -1.607 -18.919 3.488 1.00 52.33 H new ATOM 0 HH12 ARG A 24 -1.939 -18.119 5.028 1.00 52.33 H new ATOM 0 HH21 ARG A 24 -4.554 -20.309 5.915 1.00 10.33 H new ATOM 0 HH22 ARG A 24 -3.599 -18.903 6.396 1.00 10.33 H new