USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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 -80:sc= 0.0628 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.0255 X(o=-0.025,f=-0.13) USER MOD Single : A 12 ASN : amide:sc= -0.121 K(o=-0.12,f=-2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -38:sc= 1.11 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.299 -0.637 -0.106 1.00 40.33 N ATOM 2 CA TRP A 1 3.127 -0.485 -1.298 1.00 15.12 C ATOM 3 C TRP A 1 2.813 0.823 -2.015 1.00 50.33 C ATOM 4 O TRP A 1 1.721 0.998 -2.556 1.00 43.55 O ATOM 5 CB TRP A 1 2.912 -1.665 -2.246 1.00 61.45 C ATOM 6 CG TRP A 1 4.153 -2.065 -2.987 1.00 35.54 C ATOM 7 CD1 TRP A 1 4.398 -1.907 -4.321 1.00 11.13 C ATOM 8 CD2 TRP A 1 5.315 -2.692 -2.434 1.00 63.14 C ATOM 9 NE1 TRP A 1 5.643 -2.397 -4.631 1.00 64.41 N ATOM 10 CE2 TRP A 1 6.227 -2.884 -3.491 1.00 52.22 C ATOM 11 CE3 TRP A 1 5.676 -3.108 -1.150 1.00 63.11 C ATOM 12 CZ2 TRP A 1 7.473 -3.474 -3.301 1.00 24.02 C ATOM 13 CZ3 TRP A 1 6.914 -3.694 -0.963 1.00 13.02 C ATOM 14 CH2 TRP A 1 7.801 -3.872 -2.033 1.00 55.10 C ATOM 0 H1 TRP A 1 2.531 -1.535 0.365 1.00 40.33 H new ATOM 0 H2 TRP A 1 2.480 0.153 0.546 1.00 40.33 H new ATOM 0 H3 TRP A 1 1.295 -0.638 -0.378 1.00 40.33 H new ATOM 0 HA TRP A 1 4.171 -0.465 -0.985 1.00 15.12 H new ATOM 0 HB2 TRP A 1 2.547 -2.519 -1.675 1.00 61.45 H new ATOM 0 HB3 TRP A 1 2.135 -1.407 -2.966 1.00 61.45 H new ATOM 0 HD1 TRP A 1 3.714 -1.462 -5.028 1.00 11.13 H new ATOM 0 HE1 TRP A 1 6.065 -2.398 -5.560 1.00 64.41 H new ATOM 0 HE3 TRP A 1 5.000 -2.974 -0.318 1.00 63.11 H new ATOM 0 HZ2 TRP A 1 8.157 -3.613 -4.125 1.00 24.02 H new ATOM 0 HZ3 TRP A 1 7.203 -4.020 0.025 1.00 13.02 H new ATOM 0 HH2 TRP A 1 8.762 -4.332 -1.854 1.00 55.10 H new ATOM 25 N TRP A 2 3.776 1.738 -2.016 1.00 32.01 N ATOM 26 CA TRP A 2 3.601 3.031 -2.668 1.00 20.10 C ATOM 27 C TRP A 2 3.764 2.905 -4.179 1.00 11.13 C ATOM 28 O TRP A 2 3.111 3.615 -4.943 1.00 41.35 O ATOM 29 CB TRP A 2 4.606 4.043 -2.117 1.00 5.23 C ATOM 30 CG TRP A 2 5.690 4.394 -3.090 1.00 44.45 C ATOM 31 CD1 TRP A 2 6.960 3.893 -3.119 1.00 64.11 C ATOM 32 CD2 TRP A 2 5.600 5.325 -4.175 1.00 33.40 C ATOM 33 NE1 TRP A 2 7.665 4.456 -4.156 1.00 73.51 N ATOM 34 CE2 TRP A 2 6.852 5.336 -4.820 1.00 1.44 C ATOM 35 CE3 TRP A 2 4.582 6.147 -4.666 1.00 1.14 C ATOM 36 CZ2 TRP A 2 7.111 6.139 -5.927 1.00 45.40 C ATOM 37 CZ3 TRP A 2 4.841 6.944 -5.765 1.00 22.24 C ATOM 38 CH2 TRP A 2 6.097 6.935 -6.386 1.00 60.10 C ATOM 0 H TRP A 2 4.686 1.609 -1.573 1.00 32.01 H new ATOM 0 HA TRP A 2 2.591 3.382 -2.458 1.00 20.10 H new ATOM 0 HB2 TRP A 2 4.076 4.952 -1.831 1.00 5.23 H new ATOM 0 HB3 TRP A 2 5.058 3.639 -1.211 1.00 5.23 H new ATOM 0 HD1 TRP A 2 7.353 3.162 -2.428 1.00 64.11 H new ATOM 0 HE1 TRP A 2 8.636 4.252 -4.393 1.00 73.51 H new ATOM 0 HE3 TRP A 2 3.610 6.159 -4.195 1.00 1.14 H new ATOM 0 HZ2 TRP A 2 8.078 6.134 -6.407 1.00 45.40 H new ATOM 0 HZ3 TRP A 2 4.062 7.585 -6.152 1.00 22.24 H new ATOM 0 HH2 TRP A 2 6.268 7.569 -7.244 1.00 60.10 H new ATOM 49 N TRP A 3 4.637 1.998 -4.602 1.00 1.35 N ATOM 50 CA TRP A 3 4.885 1.780 -6.022 1.00 53.23 C ATOM 51 C TRP A 3 3.948 0.715 -6.581 1.00 30.32 C ATOM 52 O TRP A 3 4.283 0.020 -7.541 1.00 11.52 O ATOM 53 CB TRP A 3 6.340 1.368 -6.250 1.00 32.30 C ATOM 54 CG TRP A 3 6.984 2.076 -7.403 1.00 64.42 C ATOM 55 CD1 TRP A 3 6.835 3.389 -7.746 1.00 15.01 C ATOM 56 CD2 TRP A 3 7.879 1.507 -8.366 1.00 12.11 C ATOM 57 NE1 TRP A 3 7.582 3.671 -8.864 1.00 11.42 N ATOM 58 CE2 TRP A 3 8.233 2.534 -9.263 1.00 75.00 C ATOM 59 CE3 TRP A 3 8.417 0.232 -8.556 1.00 71.43 C ATOM 60 CZ2 TRP A 3 9.098 2.322 -10.333 1.00 30.12 C ATOM 61 CZ3 TRP A 3 9.275 0.023 -9.619 1.00 24.33 C ATOM 62 CH2 TRP A 3 9.610 1.063 -10.495 1.00 51.35 C ATOM 0 H TRP A 3 5.185 1.402 -3.982 1.00 1.35 H new ATOM 0 HA TRP A 3 4.694 2.716 -6.546 1.00 53.23 H new ATOM 0 HB2 TRP A 3 6.913 1.568 -5.344 1.00 32.30 H new ATOM 0 HB3 TRP A 3 6.383 0.293 -6.423 1.00 32.30 H new ATOM 0 HD1 TRP A 3 6.220 4.101 -7.216 1.00 15.01 H new ATOM 0 HE1 TRP A 3 7.642 4.580 -9.323 1.00 11.42 H new ATOM 0 HE3 TRP A 3 8.167 -0.576 -7.884 1.00 71.43 H new ATOM 0 HZ2 TRP A 3 9.356 3.122 -11.011 1.00 30.12 H new ATOM 0 HZ3 TRP A 3 9.695 -0.960 -9.777 1.00 24.33 H new ATOM 0 HH2 TRP A 3 10.286 0.868 -11.315 1.00 51.35 H new ATOM 73 N LYS A 4 2.772 0.590 -5.974 1.00 63.23 N ATOM 74 CA LYS A 4 1.786 -0.390 -6.412 1.00 35.42 C ATOM 75 C LYS A 4 1.329 -0.104 -7.839 1.00 4.32 C ATOM 76 O LYS A 4 0.737 -0.961 -8.495 1.00 42.54 O ATOM 77 CB LYS A 4 0.580 -0.386 -5.469 1.00 71.32 C ATOM 78 CG LYS A 4 -0.313 -1.606 -5.618 1.00 24.41 C ATOM 79 CD LYS A 4 -1.384 -1.648 -4.541 1.00 61.22 C ATOM 80 CE LYS A 4 -2.351 -0.481 -4.671 1.00 64.11 C ATOM 81 NZ LYS A 4 -2.461 0.292 -3.403 1.00 22.52 N ATOM 0 H LYS A 4 2.479 1.156 -5.177 1.00 63.23 H new ATOM 0 HA LYS A 4 2.255 -1.374 -6.390 1.00 35.42 H new ATOM 0 HB2 LYS A 4 0.934 -0.329 -4.440 1.00 71.32 H new ATOM 0 HB3 LYS A 4 -0.011 0.511 -5.653 1.00 71.32 H new ATOM 0 HG2 LYS A 4 -0.784 -1.595 -6.601 1.00 24.41 H new ATOM 0 HG3 LYS A 4 0.293 -2.510 -5.565 1.00 24.41 H new ATOM 0 HD2 LYS A 4 -1.934 -2.587 -4.609 1.00 61.22 H new ATOM 0 HD3 LYS A 4 -0.914 -1.625 -3.558 1.00 61.22 H new ATOM 0 HE2 LYS A 4 -2.017 0.180 -5.471 1.00 64.11 H new ATOM 0 HE3 LYS A 4 -3.335 -0.854 -4.955 1.00 64.11 H new ATOM 0 HZ1 LYS A 4 -3.129 1.078 -3.533 1.00 22.52 H new ATOM 0 HZ2 LYS A 4 -2.804 -0.332 -2.645 1.00 22.52 H new ATOM 0 HZ3 LYS A 4 -1.527 0.670 -3.145 1.00 22.52 H new ATOM 95 N TYR A 5 1.610 1.105 -8.313 1.00 61.10 N ATOM 96 CA TYR A 5 1.228 1.504 -9.662 1.00 53.32 C ATOM 97 C TYR A 5 1.890 0.608 -10.704 1.00 74.30 C ATOM 98 O TYR A 5 1.341 0.381 -11.782 1.00 11.41 O ATOM 99 CB TYR A 5 1.610 2.964 -9.912 1.00 43.03 C ATOM 100 CG TYR A 5 1.152 3.906 -8.822 1.00 35.42 C ATOM 101 CD1 TYR A 5 -0.133 3.821 -8.298 1.00 44.02 C ATOM 102 CD2 TYR A 5 2.003 4.879 -8.314 1.00 40.43 C ATOM 103 CE1 TYR A 5 -0.556 4.680 -7.302 1.00 60.25 C ATOM 104 CE2 TYR A 5 1.589 5.741 -7.317 1.00 54.55 C ATOM 105 CZ TYR A 5 0.308 5.638 -6.815 1.00 42.03 C ATOM 106 OH TYR A 5 -0.109 6.494 -5.822 1.00 53.43 O ATOM 0 H TYR A 5 2.101 1.825 -7.783 1.00 61.10 H new ATOM 0 HA TYR A 5 0.147 1.397 -9.752 1.00 53.32 H new ATOM 0 HB2 TYR A 5 2.693 3.035 -10.011 1.00 43.03 H new ATOM 0 HB3 TYR A 5 1.182 3.285 -10.861 1.00 43.03 H new ATOM 0 HD1 TYR A 5 -0.812 3.071 -8.676 1.00 44.02 H new ATOM 0 HD2 TYR A 5 3.006 4.963 -8.705 1.00 40.43 H new ATOM 0 HE1 TYR A 5 -1.558 4.602 -6.907 1.00 60.25 H new ATOM 0 HE2 TYR A 5 2.264 6.491 -6.933 1.00 54.55 H new ATOM 0 HH TYR A 5 0.620 7.107 -5.591 1.00 53.43 H new ATOM 116 N GLU A 6 3.073 0.100 -10.372 1.00 74.14 N ATOM 117 CA GLU A 6 3.810 -0.772 -11.279 1.00 61.11 C ATOM 118 C GLU A 6 3.412 -2.231 -11.075 1.00 20.01 C ATOM 119 O GLU A 6 3.824 -3.110 -11.833 1.00 3.42 O ATOM 120 CB GLU A 6 5.317 -0.609 -11.067 1.00 14.42 C ATOM 121 CG GLU A 6 5.746 0.830 -10.834 1.00 52.31 C ATOM 122 CD GLU A 6 5.461 1.724 -12.025 1.00 54.13 C ATOM 123 OE1 GLU A 6 5.911 1.389 -13.141 1.00 32.23 O ATOM 124 OE2 GLU A 6 4.787 2.759 -11.842 1.00 15.35 O ATOM 0 H GLU A 6 3.541 0.277 -9.483 1.00 74.14 H new ATOM 0 HA GLU A 6 3.561 -0.485 -12.300 1.00 61.11 H new ATOM 0 HB2 GLU A 6 5.623 -1.213 -10.213 1.00 14.42 H new ATOM 0 HB3 GLU A 6 5.842 -1.000 -11.938 1.00 14.42 H new ATOM 0 HG2 GLU A 6 5.229 1.222 -9.958 1.00 52.31 H new ATOM 0 HG3 GLU A 6 6.813 0.856 -10.612 1.00 52.31 H new ATOM 131 N ILE A 7 2.609 -2.480 -10.046 1.00 61.51 N ATOM 132 CA ILE A 7 2.155 -3.832 -9.742 1.00 50.23 C ATOM 133 C ILE A 7 0.862 -4.156 -10.482 1.00 34.41 C ATOM 134 O ILE A 7 0.655 -5.285 -10.929 1.00 72.11 O ATOM 135 CB ILE A 7 1.931 -4.024 -8.231 1.00 12.13 C ATOM 136 CG1 ILE A 7 3.265 -4.264 -7.522 1.00 2.04 C ATOM 137 CG2 ILE A 7 0.976 -5.181 -7.980 1.00 33.22 C ATOM 138 CD1 ILE A 7 3.933 -5.563 -7.914 1.00 33.53 C ATOM 0 H ILE A 7 2.259 -1.764 -9.409 1.00 61.51 H new ATOM 0 HA ILE A 7 2.941 -4.511 -10.073 1.00 50.23 H new ATOM 0 HB ILE A 7 1.484 -3.116 -7.827 1.00 12.13 H new ATOM 0 HG12 ILE A 7 3.939 -3.437 -7.744 1.00 2.04 H new ATOM 0 HG13 ILE A 7 3.100 -4.260 -6.445 1.00 2.04 H new ATOM 0 HG21 ILE A 7 0.828 -5.304 -6.907 1.00 33.22 H new ATOM 0 HG22 ILE A 7 0.018 -4.972 -8.457 1.00 33.22 H new ATOM 0 HG23 ILE A 7 1.397 -6.097 -8.396 1.00 33.22 H new ATOM 0 HD11 ILE A 7 4.873 -5.666 -7.373 1.00 33.53 H new ATOM 0 HD12 ILE A 7 3.278 -6.398 -7.666 1.00 33.53 H new ATOM 0 HD13 ILE A 7 4.130 -5.562 -8.986 1.00 33.53 H new ATOM 150 N THR A 8 -0.007 -3.158 -10.609 1.00 74.35 N ATOM 151 CA THR A 8 -1.281 -3.337 -11.296 1.00 2.54 C ATOM 152 C THR A 8 -1.084 -3.988 -12.660 1.00 21.25 C ATOM 153 O THR A 8 -1.986 -4.644 -13.182 1.00 65.42 O ATOM 154 CB THR A 8 -2.011 -1.993 -11.482 1.00 35.34 C ATOM 155 OG1 THR A 8 -1.364 -1.220 -12.498 1.00 2.11 O ATOM 156 CG2 THR A 8 -2.039 -1.207 -10.179 1.00 71.45 C ATOM 0 H THR A 8 0.148 -2.218 -10.245 1.00 74.35 H new ATOM 0 HA THR A 8 -1.889 -3.990 -10.670 1.00 2.54 H new ATOM 0 HB THR A 8 -3.037 -2.201 -11.784 1.00 35.34 H new ATOM 0 HG1 THR A 8 -0.571 -0.783 -12.122 1.00 2.11 H new ATOM 0 HG21 THR A 8 -2.559 -0.262 -10.335 1.00 71.45 H new ATOM 0 HG22 THR A 8 -2.559 -1.786 -9.416 1.00 71.45 H new ATOM 0 HG23 THR A 8 -1.018 -1.009 -9.851 1.00 71.45 H new ATOM 164 N THR A 9 0.101 -3.804 -13.233 1.00 24.02 N ATOM 165 CA THR A 9 0.416 -4.374 -14.537 1.00 5.33 C ATOM 166 C THR A 9 0.334 -5.896 -14.506 1.00 43.42 C ATOM 167 O THR A 9 -0.401 -6.502 -15.286 1.00 24.40 O ATOM 168 CB THR A 9 1.823 -3.956 -15.007 1.00 75.23 C ATOM 169 OG1 THR A 9 1.739 -2.773 -15.810 1.00 24.05 O ATOM 170 CG2 THR A 9 2.479 -5.072 -15.806 1.00 42.24 C ATOM 0 H THR A 9 0.859 -3.265 -12.814 1.00 24.02 H new ATOM 0 HA THR A 9 -0.323 -3.988 -15.238 1.00 5.33 H new ATOM 0 HB THR A 9 2.433 -3.754 -14.126 1.00 75.23 H new ATOM 0 HG1 THR A 9 2.637 -2.512 -16.104 1.00 24.05 H new ATOM 0 HG21 THR A 9 3.471 -4.755 -16.127 1.00 42.24 H new ATOM 0 HG22 THR A 9 2.567 -5.962 -15.183 1.00 42.24 H new ATOM 0 HG23 THR A 9 1.870 -5.300 -16.681 1.00 42.24 H new ATOM 178 N ILE A 10 1.092 -6.506 -13.601 1.00 72.34 N ATOM 179 CA ILE A 10 1.102 -7.958 -13.469 1.00 44.20 C ATOM 180 C ILE A 10 -0.034 -8.436 -12.572 1.00 31.31 C ATOM 181 O ILE A 10 -0.485 -9.577 -12.678 1.00 74.24 O ATOM 182 CB ILE A 10 2.440 -8.461 -12.896 1.00 24.10 C ATOM 183 CG1 ILE A 10 2.458 -8.307 -11.374 1.00 23.22 C ATOM 184 CG2 ILE A 10 3.603 -7.707 -13.524 1.00 13.42 C ATOM 185 CD1 ILE A 10 2.879 -6.930 -10.911 1.00 23.14 C ATOM 0 H ILE A 10 1.706 -6.018 -12.949 1.00 72.34 H new ATOM 0 HA ILE A 10 0.968 -8.367 -14.470 1.00 44.20 H new ATOM 0 HB ILE A 10 2.546 -9.519 -13.137 1.00 24.10 H new ATOM 0 HG12 ILE A 10 1.464 -8.525 -10.983 1.00 23.22 H new ATOM 0 HG13 ILE A 10 3.137 -9.047 -10.950 1.00 23.22 H new ATOM 0 HG21 ILE A 10 4.541 -8.074 -13.109 1.00 13.42 H new ATOM 0 HG22 ILE A 10 3.598 -7.863 -14.603 1.00 13.42 H new ATOM 0 HG23 ILE A 10 3.504 -6.643 -13.311 1.00 13.42 H new ATOM 0 HD11 ILE A 10 2.869 -6.894 -9.822 1.00 23.14 H new ATOM 0 HD12 ILE A 10 3.885 -6.717 -11.272 1.00 23.14 H new ATOM 0 HD13 ILE A 10 2.187 -6.186 -11.305 1.00 23.14 H new ATOM 197 N HIS A 11 -0.494 -7.556 -11.689 1.00 14.13 N ATOM 198 CA HIS A 11 -1.581 -7.887 -10.774 1.00 20.42 C ATOM 199 C HIS A 11 -2.811 -8.364 -11.541 1.00 2.21 C ATOM 200 O HIS A 11 -3.691 -9.014 -10.979 1.00 13.50 O ATOM 201 CB HIS A 11 -1.940 -6.675 -9.914 1.00 63.10 C ATOM 202 CG HIS A 11 -3.038 -6.942 -8.931 1.00 41.21 C ATOM 203 ND1 HIS A 11 -3.113 -8.097 -8.181 1.00 45.41 N ATOM 204 CD2 HIS A 11 -4.109 -6.194 -8.576 1.00 22.23 C ATOM 205 CE1 HIS A 11 -4.183 -8.048 -7.408 1.00 62.52 C ATOM 206 NE2 HIS A 11 -4.805 -6.904 -7.628 1.00 65.11 N ATOM 0 H HIS A 11 -0.131 -6.608 -11.587 1.00 14.13 H new ATOM 0 HA HIS A 11 -1.243 -8.695 -10.126 1.00 20.42 H new ATOM 0 HB2 HIS A 11 -1.052 -6.347 -9.374 1.00 63.10 H new ATOM 0 HB3 HIS A 11 -2.238 -5.853 -10.565 1.00 63.10 H new ATOM 0 HD2 HIS A 11 -4.368 -5.221 -8.965 1.00 22.23 H new ATOM 0 HE1 HIS A 11 -4.496 -8.814 -6.714 1.00 62.52 H new ATOM 0 HE2 HIS A 11 -5.663 -6.597 -7.169 1.00 65.11 H new ATOM 214 N ASN A 12 -2.864 -8.035 -12.828 1.00 23.03 N ATOM 215 CA ASN A 12 -3.986 -8.428 -13.671 1.00 74.24 C ATOM 216 C ASN A 12 -3.888 -9.901 -14.056 1.00 62.24 C ATOM 217 O ASN A 12 -4.872 -10.512 -14.477 1.00 44.40 O ATOM 218 CB ASN A 12 -4.032 -7.562 -14.932 1.00 20.12 C ATOM 219 CG ASN A 12 -4.801 -6.272 -14.720 1.00 31.44 C ATOM 220 OD1 ASN A 12 -5.675 -6.193 -13.856 1.00 2.30 O ATOM 221 ND2 ASN A 12 -4.479 -5.255 -15.509 1.00 43.34 N ATOM 0 H ASN A 12 -2.143 -7.497 -13.309 1.00 23.03 H new ATOM 0 HA ASN A 12 -4.904 -8.280 -13.103 1.00 74.24 H new ATOM 0 HB2 ASN A 12 -3.015 -7.328 -15.246 1.00 20.12 H new ATOM 0 HB3 ASN A 12 -4.493 -8.128 -15.741 1.00 20.12 H new ATOM 0 HD21 ASN A 12 -4.963 -4.362 -15.413 1.00 43.34 H new ATOM 0 HD22 ASN A 12 -3.748 -5.366 -16.211 1.00 43.34 H new ATOM 228 N LEU A 13 -2.695 -10.467 -13.909 1.00 42.22 N ATOM 229 CA LEU A 13 -2.467 -11.869 -14.241 1.00 22.14 C ATOM 230 C LEU A 13 -1.997 -12.648 -13.017 1.00 24.45 C ATOM 231 O LEU A 13 -2.075 -13.877 -12.982 1.00 2.42 O ATOM 232 CB LEU A 13 -1.433 -11.987 -15.362 1.00 53.12 C ATOM 233 CG LEU A 13 0.032 -11.867 -14.940 1.00 54.15 C ATOM 234 CD1 LEU A 13 0.729 -13.215 -15.043 1.00 53.44 C ATOM 235 CD2 LEU A 13 0.748 -10.828 -15.790 1.00 52.54 C ATOM 0 H LEU A 13 -1.871 -9.977 -13.562 1.00 42.22 H new ATOM 0 HA LEU A 13 -3.411 -12.295 -14.580 1.00 22.14 H new ATOM 0 HB2 LEU A 13 -1.570 -12.949 -15.856 1.00 53.12 H new ATOM 0 HB3 LEU A 13 -1.641 -11.216 -16.103 1.00 53.12 H new ATOM 0 HG LEU A 13 0.066 -11.542 -13.900 1.00 54.15 H new ATOM 0 HD11 LEU A 13 1.770 -13.110 -14.739 1.00 53.44 H new ATOM 0 HD12 LEU A 13 0.231 -13.933 -14.391 1.00 53.44 H new ATOM 0 HD13 LEU A 13 0.686 -13.569 -16.073 1.00 53.44 H new ATOM 0 HD21 LEU A 13 1.789 -10.756 -15.476 1.00 52.54 H new ATOM 0 HD22 LEU A 13 0.705 -11.123 -16.838 1.00 52.54 H new ATOM 0 HD23 LEU A 13 0.264 -9.860 -15.666 1.00 52.54 H new ATOM 247 N PHE A 14 -1.510 -11.926 -12.013 1.00 31.13 N ATOM 248 CA PHE A 14 -1.029 -12.550 -10.786 1.00 5.45 C ATOM 249 C PHE A 14 -2.194 -12.973 -9.897 1.00 34.40 C ATOM 250 O PHE A 14 -2.068 -13.888 -9.083 1.00 5.14 O ATOM 251 CB PHE A 14 -0.116 -11.587 -10.024 1.00 4.35 C ATOM 252 CG PHE A 14 1.338 -11.958 -10.093 1.00 43.52 C ATOM 253 CD1 PHE A 14 1.873 -12.884 -9.213 1.00 4.03 C ATOM 254 CD2 PHE A 14 2.170 -11.380 -11.039 1.00 74.23 C ATOM 255 CE1 PHE A 14 3.211 -13.226 -9.274 1.00 60.32 C ATOM 256 CE2 PHE A 14 3.508 -11.719 -11.106 1.00 1.11 C ATOM 257 CZ PHE A 14 4.029 -12.644 -10.223 1.00 21.03 C ATOM 0 H PHE A 14 -1.438 -10.909 -12.025 1.00 31.13 H new ATOM 0 HA PHE A 14 -0.462 -13.440 -11.059 1.00 5.45 H new ATOM 0 HB2 PHE A 14 -0.246 -10.582 -10.425 1.00 4.35 H new ATOM 0 HB3 PHE A 14 -0.426 -11.556 -8.979 1.00 4.35 H new ATOM 0 HD1 PHE A 14 1.238 -13.344 -8.471 1.00 4.03 H new ATOM 0 HD2 PHE A 14 1.768 -10.656 -11.732 1.00 74.23 H new ATOM 0 HE1 PHE A 14 3.617 -13.948 -8.580 1.00 60.32 H new ATOM 0 HE2 PHE A 14 4.145 -11.261 -11.848 1.00 1.11 H new ATOM 0 HZ PHE A 14 5.074 -12.912 -10.274 1.00 21.03 H new ATOM 267 N ARG A 15 -3.329 -12.301 -10.060 1.00 33.33 N ATOM 268 CA ARG A 15 -4.517 -12.606 -9.272 1.00 35.22 C ATOM 269 C ARG A 15 -4.886 -14.082 -9.393 1.00 54.21 C ATOM 270 O ARG A 15 -5.442 -14.672 -8.467 1.00 34.41 O ATOM 271 CB ARG A 15 -5.692 -11.737 -9.724 1.00 52.10 C ATOM 272 CG ARG A 15 -6.009 -11.864 -11.205 1.00 42.42 C ATOM 273 CD ARG A 15 -7.242 -12.722 -11.440 1.00 12.51 C ATOM 274 NE ARG A 15 -7.976 -12.310 -12.633 1.00 54.33 N ATOM 275 CZ ARG A 15 -9.085 -12.906 -13.056 1.00 75.22 C ATOM 276 NH1 ARG A 15 -9.586 -13.935 -12.386 1.00 2.11 N ATOM 277 NH2 ARG A 15 -9.697 -12.473 -14.152 1.00 23.45 N ATOM 0 H ARG A 15 -3.451 -11.542 -10.730 1.00 33.33 H new ATOM 0 HA ARG A 15 -4.294 -12.389 -8.227 1.00 35.22 H new ATOM 0 HB2 ARG A 15 -6.576 -12.008 -9.147 1.00 52.10 H new ATOM 0 HB3 ARG A 15 -5.470 -10.694 -9.497 1.00 52.10 H new ATOM 0 HG2 ARG A 15 -6.168 -10.873 -11.630 1.00 42.42 H new ATOM 0 HG3 ARG A 15 -5.156 -12.301 -11.724 1.00 42.42 H new ATOM 0 HD2 ARG A 15 -6.944 -13.766 -11.540 1.00 12.51 H new ATOM 0 HD3 ARG A 15 -7.898 -12.660 -10.571 1.00 12.51 H new ATOM 0 HE ARG A 15 -7.617 -11.521 -13.171 1.00 54.33 H new ATOM 0 HH11 ARG A 15 -9.120 -14.271 -11.543 1.00 2.11 H new ATOM 0 HH12 ARG A 15 -10.438 -14.391 -12.713 1.00 2.11 H new ATOM 0 HH21 ARG A 15 -9.315 -11.682 -14.670 1.00 23.45 H new ATOM 0 HH22 ARG A 15 -10.549 -12.932 -14.476 1.00 23.45 H new ATOM 291 N LYS A 16 -4.574 -14.672 -10.542 1.00 3.12 N ATOM 292 CA LYS A 16 -4.871 -16.078 -10.786 1.00 22.43 C ATOM 293 C LYS A 16 -4.109 -16.972 -9.812 1.00 72.22 C ATOM 294 O LYS A 16 -4.530 -18.094 -9.524 1.00 43.41 O ATOM 295 CB LYS A 16 -4.514 -16.454 -12.226 1.00 24.14 C ATOM 296 CG LYS A 16 -3.019 -16.570 -12.471 1.00 72.31 C ATOM 297 CD LYS A 16 -2.537 -18.002 -12.311 1.00 35.52 C ATOM 298 CE LYS A 16 -1.166 -18.203 -12.938 1.00 54.11 C ATOM 299 NZ LYS A 16 -0.636 -19.571 -12.687 1.00 31.53 N ATOM 0 H LYS A 16 -4.115 -14.197 -11.319 1.00 3.12 H new ATOM 0 HA LYS A 16 -5.939 -16.230 -10.632 1.00 22.43 H new ATOM 0 HB2 LYS A 16 -4.989 -17.403 -12.473 1.00 24.14 H new ATOM 0 HB3 LYS A 16 -4.928 -15.705 -12.901 1.00 24.14 H new ATOM 0 HG2 LYS A 16 -2.786 -16.217 -13.475 1.00 72.31 H new ATOM 0 HG3 LYS A 16 -2.484 -15.925 -11.774 1.00 72.31 H new ATOM 0 HD2 LYS A 16 -2.495 -18.256 -11.252 1.00 35.52 H new ATOM 0 HD3 LYS A 16 -3.253 -18.682 -12.774 1.00 35.52 H new ATOM 0 HE2 LYS A 16 -1.229 -18.030 -14.012 1.00 54.11 H new ATOM 0 HE3 LYS A 16 -0.471 -17.465 -12.536 1.00 54.11 H new ATOM 0 HZ1 LYS A 16 0.300 -19.668 -13.130 1.00 31.53 H new ATOM 0 HZ2 LYS A 16 -0.551 -19.728 -11.662 1.00 31.53 H new ATOM 0 HZ3 LYS A 16 -1.286 -20.275 -13.093 1.00 31.53 H new ATOM 313 N LEU A 17 -2.988 -16.469 -9.307 1.00 53.12 N ATOM 314 CA LEU A 17 -2.169 -17.221 -8.364 1.00 25.40 C ATOM 315 C LEU A 17 -2.531 -16.868 -6.925 1.00 43.10 C ATOM 316 O LEU A 17 -2.465 -17.712 -6.031 1.00 22.22 O ATOM 317 CB LEU A 17 -0.685 -16.943 -8.612 1.00 10.43 C ATOM 318 CG LEU A 17 0.300 -17.763 -7.779 1.00 64.41 C ATOM 319 CD1 LEU A 17 0.769 -18.984 -8.556 1.00 53.11 C ATOM 320 CD2 LEU A 17 1.487 -16.908 -7.361 1.00 1.44 C ATOM 0 H LEU A 17 -2.626 -15.543 -9.535 1.00 53.12 H new ATOM 0 HA LEU A 17 -2.364 -18.282 -8.518 1.00 25.40 H new ATOM 0 HB2 LEU A 17 -0.474 -17.121 -9.666 1.00 10.43 H new ATOM 0 HB3 LEU A 17 -0.497 -15.886 -8.423 1.00 10.43 H new ATOM 0 HG LEU A 17 -0.212 -18.104 -6.879 1.00 64.41 H new ATOM 0 HD11 LEU A 17 1.470 -19.556 -7.947 1.00 53.11 H new ATOM 0 HD12 LEU A 17 -0.089 -19.609 -8.805 1.00 53.11 H new ATOM 0 HD13 LEU A 17 1.263 -18.664 -9.473 1.00 53.11 H new ATOM 0 HD21 LEU A 17 2.177 -17.509 -6.769 1.00 1.44 H new ATOM 0 HD22 LEU A 17 1.999 -16.537 -8.249 1.00 1.44 H new ATOM 0 HD23 LEU A 17 1.136 -16.065 -6.765 1.00 1.44 H new ATOM 332 N THR A 18 -2.916 -15.614 -6.708 1.00 21.10 N ATOM 333 CA THR A 18 -3.290 -15.149 -5.378 1.00 42.35 C ATOM 334 C THR A 18 -4.403 -16.007 -4.788 1.00 62.13 C ATOM 335 O THR A 18 -4.418 -16.282 -3.588 1.00 71.41 O ATOM 336 CB THR A 18 -3.751 -13.679 -5.407 1.00 24.23 C ATOM 337 OG1 THR A 18 -4.956 -13.558 -6.170 1.00 61.23 O ATOM 338 CG2 THR A 18 -2.674 -12.786 -6.004 1.00 40.21 C ATOM 0 H THR A 18 -2.977 -14.902 -7.436 1.00 21.10 H new ATOM 0 HA THR A 18 -2.401 -15.232 -4.752 1.00 42.35 H new ATOM 0 HB THR A 18 -3.938 -13.360 -4.382 1.00 24.23 H new ATOM 0 HG1 THR A 18 -4.919 -14.164 -6.939 1.00 61.23 H new ATOM 0 HG21 THR A 18 -3.022 -11.753 -6.014 1.00 40.21 H new ATOM 0 HG22 THR A 18 -1.768 -12.858 -5.403 1.00 40.21 H new ATOM 0 HG23 THR A 18 -2.459 -13.107 -7.023 1.00 40.21 H new ATOM 346 N HIS A 19 -5.333 -16.429 -5.639 1.00 52.51 N ATOM 347 CA HIS A 19 -6.450 -17.258 -5.201 1.00 53.21 C ATOM 348 C HIS A 19 -5.954 -18.590 -4.649 1.00 23.53 C ATOM 349 O HIS A 19 -6.649 -19.251 -3.877 1.00 72.42 O ATOM 350 CB HIS A 19 -7.417 -17.501 -6.360 1.00 73.41 C ATOM 351 CG HIS A 19 -8.695 -16.728 -6.247 1.00 20.22 C ATOM 352 ND1 HIS A 19 -9.748 -17.127 -5.451 1.00 71.31 N ATOM 353 CD2 HIS A 19 -9.085 -15.572 -6.833 1.00 73.31 C ATOM 354 CE1 HIS A 19 -10.732 -16.251 -5.554 1.00 65.32 C ATOM 355 NE2 HIS A 19 -10.354 -15.298 -6.387 1.00 15.44 N ATOM 0 H HIS A 19 -5.335 -16.211 -6.635 1.00 52.51 H new ATOM 0 HA HIS A 19 -6.974 -16.728 -4.406 1.00 53.21 H new ATOM 0 HB2 HIS A 19 -6.924 -17.236 -7.295 1.00 73.41 H new ATOM 0 HB3 HIS A 19 -7.649 -18.565 -6.412 1.00 73.41 H new ATOM 0 HD2 HIS A 19 -8.506 -14.976 -7.523 1.00 73.31 H new ATOM 0 HE1 HIS A 19 -11.683 -16.305 -5.044 1.00 65.32 H new ATOM 0 HE2 HIS A 19 -10.915 -14.489 -6.655 1.00 15.44 H new ATOM 363 N ARG A 20 -4.748 -18.979 -5.049 1.00 64.13 N ATOM 364 CA ARG A 20 -4.159 -20.234 -4.596 1.00 14.41 C ATOM 365 C ARG A 20 -3.072 -19.980 -3.556 1.00 43.32 C ATOM 366 O ARG A 20 -2.659 -20.892 -2.838 1.00 50.52 O ATOM 367 CB ARG A 20 -3.577 -21.006 -5.781 1.00 22.12 C ATOM 368 CG ARG A 20 -4.542 -21.152 -6.946 1.00 64.22 C ATOM 369 CD ARG A 20 -5.777 -21.946 -6.551 1.00 1.15 C ATOM 370 NE ARG A 20 -6.721 -22.077 -7.657 1.00 11.40 N ATOM 371 CZ ARG A 20 -7.996 -22.414 -7.499 1.00 53.41 C ATOM 372 NH1 ARG A 20 -8.477 -22.652 -6.287 1.00 31.13 N ATOM 373 NH2 ARG A 20 -8.793 -22.512 -8.555 1.00 74.02 N ATOM 0 H ARG A 20 -4.159 -18.443 -5.686 1.00 64.13 H new ATOM 0 HA ARG A 20 -4.946 -20.830 -4.135 1.00 14.41 H new ATOM 0 HB2 ARG A 20 -2.677 -20.498 -6.127 1.00 22.12 H new ATOM 0 HB3 ARG A 20 -3.274 -21.998 -5.444 1.00 22.12 H new ATOM 0 HG2 ARG A 20 -4.840 -20.165 -7.298 1.00 64.22 H new ATOM 0 HG3 ARG A 20 -4.039 -21.648 -7.776 1.00 64.22 H new ATOM 0 HD2 ARG A 20 -5.477 -22.937 -6.211 1.00 1.15 H new ATOM 0 HD3 ARG A 20 -6.269 -21.456 -5.711 1.00 1.15 H new ATOM 0 HE ARG A 20 -6.383 -21.900 -8.603 1.00 11.40 H new ATOM 0 HH11 ARG A 20 -7.868 -22.577 -5.473 1.00 31.13 H new ATOM 0 HH12 ARG A 20 -9.457 -22.911 -6.169 1.00 31.13 H new ATOM 0 HH21 ARG A 20 -8.427 -22.329 -9.489 1.00 74.02 H new ATOM 0 HH22 ARG A 20 -9.772 -22.771 -8.433 1.00 74.02 H new ATOM 387 N LEU A 21 -2.611 -18.736 -3.481 1.00 51.14 N ATOM 388 CA LEU A 21 -1.571 -18.361 -2.530 1.00 24.30 C ATOM 389 C LEU A 21 -2.179 -17.928 -1.200 1.00 72.21 C ATOM 390 O LEU A 21 -1.612 -18.176 -0.136 1.00 0.22 O ATOM 391 CB LEU A 21 -0.711 -17.233 -3.102 1.00 51.32 C ATOM 392 CG LEU A 21 -0.058 -16.302 -2.080 1.00 15.32 C ATOM 393 CD1 LEU A 21 0.867 -17.083 -1.160 1.00 75.50 C ATOM 394 CD2 LEU A 21 0.703 -15.187 -2.783 1.00 33.31 C ATOM 0 H LEU A 21 -2.941 -17.970 -4.068 1.00 51.14 H new ATOM 0 HA LEU A 21 -0.943 -19.234 -2.354 1.00 24.30 H new ATOM 0 HB2 LEU A 21 0.075 -17.677 -3.713 1.00 51.32 H new ATOM 0 HB3 LEU A 21 -1.331 -16.632 -3.767 1.00 51.32 H new ATOM 0 HG LEU A 21 -0.844 -15.852 -1.474 1.00 15.32 H new ATOM 0 HD11 LEU A 21 1.322 -16.403 -0.440 1.00 75.50 H new ATOM 0 HD12 LEU A 21 0.295 -17.844 -0.629 1.00 75.50 H new ATOM 0 HD13 LEU A 21 1.648 -17.562 -1.751 1.00 75.50 H new ATOM 0 HD21 LEU A 21 1.161 -14.534 -2.040 1.00 33.31 H new ATOM 0 HD22 LEU A 21 1.479 -15.619 -3.415 1.00 33.31 H new ATOM 0 HD23 LEU A 21 0.014 -14.608 -3.399 1.00 33.31 H new ATOM 406 N PHE A 22 -3.338 -17.282 -1.268 1.00 54.13 N ATOM 407 CA PHE A 22 -4.025 -16.815 -0.070 1.00 32.34 C ATOM 408 C PHE A 22 -4.934 -17.903 0.495 1.00 60.31 C ATOM 409 O PHE A 22 -5.220 -17.929 1.692 1.00 1.11 O ATOM 410 CB PHE A 22 -4.845 -15.561 -0.381 1.00 61.41 C ATOM 411 CG PHE A 22 -4.025 -14.304 -0.421 1.00 43.33 C ATOM 412 CD1 PHE A 22 -3.735 -13.612 0.744 1.00 70.31 C ATOM 413 CD2 PHE A 22 -3.544 -13.813 -1.624 1.00 42.35 C ATOM 414 CE1 PHE A 22 -2.980 -12.455 0.710 1.00 12.25 C ATOM 415 CE2 PHE A 22 -2.788 -12.656 -1.664 1.00 32.20 C ATOM 416 CZ PHE A 22 -2.507 -11.976 -0.495 1.00 51.33 C ATOM 0 H PHE A 22 -3.821 -17.070 -2.141 1.00 54.13 H new ATOM 0 HA PHE A 22 -3.271 -16.571 0.678 1.00 32.34 H new ATOM 0 HB2 PHE A 22 -5.343 -15.691 -1.342 1.00 61.41 H new ATOM 0 HB3 PHE A 22 -5.627 -15.452 0.371 1.00 61.41 H new ATOM 0 HD1 PHE A 22 -4.103 -13.981 1.690 1.00 70.31 H new ATOM 0 HD2 PHE A 22 -3.762 -14.340 -2.541 1.00 42.35 H new ATOM 0 HE1 PHE A 22 -2.760 -11.926 1.626 1.00 12.25 H new ATOM 0 HE2 PHE A 22 -2.418 -12.284 -2.608 1.00 32.20 H new ATOM 0 HZ PHE A 22 -1.918 -11.071 -0.524 1.00 51.33 H new ATOM 426 N ARG A 23 -5.385 -18.800 -0.376 1.00 50.03 N ATOM 427 CA ARG A 23 -6.263 -19.889 0.034 1.00 63.41 C ATOM 428 C ARG A 23 -5.515 -20.889 0.912 1.00 51.22 C ATOM 429 O ARG A 23 -6.103 -21.519 1.791 1.00 60.23 O ATOM 430 CB ARG A 23 -6.835 -20.601 -1.193 1.00 54.03 C ATOM 431 CG ARG A 23 -7.565 -21.893 -0.863 1.00 64.01 C ATOM 432 CD ARG A 23 -6.772 -23.111 -1.312 1.00 41.53 C ATOM 433 NE ARG A 23 -7.390 -23.774 -2.457 1.00 32.53 N ATOM 434 CZ ARG A 23 -8.504 -24.494 -2.375 1.00 51.35 C ATOM 435 NH1 ARG A 23 -9.119 -24.641 -1.210 1.00 2.50 N ATOM 436 NH2 ARG A 23 -9.006 -25.067 -3.462 1.00 24.32 N ATOM 0 H ARG A 23 -5.157 -18.794 -1.370 1.00 50.03 H new ATOM 0 HA ARG A 23 -7.082 -19.463 0.614 1.00 63.41 H new ATOM 0 HB2 ARG A 23 -7.521 -19.927 -1.707 1.00 54.03 H new ATOM 0 HB3 ARG A 23 -6.023 -20.819 -1.887 1.00 54.03 H new ATOM 0 HG2 ARG A 23 -7.742 -21.948 0.211 1.00 64.01 H new ATOM 0 HG3 ARG A 23 -8.542 -21.894 -1.347 1.00 64.01 H new ATOM 0 HD2 ARG A 23 -5.758 -22.808 -1.572 1.00 41.53 H new ATOM 0 HD3 ARG A 23 -6.691 -23.816 -0.485 1.00 41.53 H new ATOM 0 HE ARG A 23 -6.943 -23.679 -3.369 1.00 32.53 H new ATOM 0 HH11 ARG A 23 -8.737 -24.201 -0.373 1.00 2.50 H new ATOM 0 HH12 ARG A 23 -9.974 -25.194 -1.151 1.00 2.50 H new ATOM 0 HH21 ARG A 23 -8.537 -24.955 -4.361 1.00 24.32 H new ATOM 0 HH22 ARG A 23 -9.861 -25.620 -3.399 1.00 24.32 H new ATOM 450 N ARG A 24 -4.216 -21.028 0.667 1.00 73.02 N ATOM 451 CA ARG A 24 -3.389 -21.952 1.433 1.00 1.45 C ATOM 452 C ARG A 24 -3.052 -21.370 2.803 1.00 24.44 C ATOM 453 O ARG A 24 -2.196 -20.493 2.923 1.00 72.13 O ATOM 454 CB ARG A 24 -2.101 -22.269 0.671 1.00 31.32 C ATOM 455 CG ARG A 24 -1.905 -23.752 0.399 1.00 44.44 C ATOM 456 CD ARG A 24 -2.018 -24.065 -1.085 1.00 41.01 C ATOM 457 NE ARG A 24 -1.182 -25.199 -1.470 1.00 42.24 N ATOM 458 CZ ARG A 24 0.127 -25.110 -1.677 1.00 4.14 C ATOM 459 NH1 ARG A 24 0.747 -23.946 -1.535 1.00 32.34 N ATOM 460 NH2 ARG A 24 0.820 -26.187 -2.025 1.00 50.20 N ATOM 0 H ARG A 24 -3.714 -20.512 -0.056 1.00 73.02 H new ATOM 0 HA ARG A 24 -3.954 -22.873 1.577 1.00 1.45 H new ATOM 0 HB2 ARG A 24 -2.108 -21.732 -0.277 1.00 31.32 H new ATOM 0 HB3 ARG A 24 -1.250 -21.897 1.242 1.00 31.32 H new ATOM 0 HG2 ARG A 24 -0.927 -24.064 0.764 1.00 44.44 H new ATOM 0 HG3 ARG A 24 -2.649 -24.326 0.951 1.00 44.44 H new ATOM 0 HD2 ARG A 24 -3.058 -24.281 -1.332 1.00 41.01 H new ATOM 0 HD3 ARG A 24 -1.728 -23.188 -1.664 1.00 41.01 H new ATOM 0 HE ARG A 24 -1.628 -26.109 -1.586 1.00 42.24 H new ATOM 0 HH11 ARG A 24 0.218 -23.116 -1.266 1.00 32.34 H new ATOM 0 HH12 ARG A 24 1.752 -23.881 -1.695 1.00 32.34 H new ATOM 0 HH21 ARG A 24 0.347 -27.084 -2.134 1.00 50.20 H new ATOM 0 HH22 ARG A 24 1.825 -26.117 -2.184 1.00 50.20 H new