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 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.0148 X(o=-0.015,f=-0.092) USER MOD Single : A 12 ASN : amide:sc= 0.27 X(o=0.27,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -46:sc= 1.18 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.002 -0.771 0.710 1.00 44.44 N ATOM 2 CA TRP A 1 2.576 -0.712 -0.630 1.00 54.33 C ATOM 3 C TRP A 1 2.018 0.475 -1.409 1.00 62.41 C ATOM 4 O TRP A 1 0.850 0.480 -1.798 1.00 22.22 O ATOM 5 CB TRP A 1 2.293 -2.011 -1.386 1.00 22.54 C ATOM 6 CG TRP A 1 3.464 -2.501 -2.184 1.00 55.30 C ATOM 7 CD1 TRP A 1 3.495 -2.744 -3.527 1.00 73.35 C ATOM 8 CD2 TRP A 1 4.771 -2.807 -1.688 1.00 61.51 C ATOM 9 NE1 TRP A 1 4.743 -3.184 -3.897 1.00 21.04 N ATOM 10 CE2 TRP A 1 5.545 -3.231 -2.787 1.00 14.43 C ATOM 11 CE3 TRP A 1 5.364 -2.764 -0.424 1.00 5.13 C ATOM 12 CZ2 TRP A 1 6.878 -3.608 -2.656 1.00 44.03 C ATOM 13 CZ3 TRP A 1 6.688 -3.139 -0.296 1.00 23.11 C ATOM 14 CH2 TRP A 1 7.434 -3.556 -1.407 1.00 12.23 C ATOM 0 H1 TRP A 1 2.396 -1.586 1.221 1.00 44.44 H new ATOM 0 H2 TRP A 1 2.231 0.104 1.224 1.00 44.44 H new ATOM 0 H3 TRP A 1 0.969 -0.872 0.641 1.00 44.44 H new ATOM 0 HA TRP A 1 3.654 -0.584 -0.531 1.00 54.33 H new ATOM 0 HB2 TRP A 1 2.000 -2.782 -0.673 1.00 22.54 H new ATOM 0 HB3 TRP A 1 1.446 -1.857 -2.054 1.00 22.54 H new ATOM 0 HD1 TRP A 1 2.661 -2.610 -4.200 1.00 73.35 H new ATOM 0 HE1 TRP A 1 5.026 -3.435 -4.844 1.00 21.04 H new ATOM 0 HE3 TRP A 1 4.798 -2.443 0.438 1.00 5.13 H new ATOM 0 HZ2 TRP A 1 7.454 -3.931 -3.511 1.00 44.03 H new ATOM 0 HZ3 TRP A 1 7.156 -3.110 0.677 1.00 23.11 H new ATOM 0 HH2 TRP A 1 8.467 -3.842 -1.275 1.00 12.23 H new ATOM 25 N TRP A 2 2.860 1.477 -1.634 1.00 12.14 N ATOM 26 CA TRP A 2 2.450 2.669 -2.367 1.00 52.30 C ATOM 27 C TRP A 2 2.787 2.540 -3.848 1.00 40.13 C ATOM 28 O TRP A 2 2.167 3.185 -4.694 1.00 2.43 O ATOM 29 CB TRP A 2 3.127 3.910 -1.783 1.00 42.34 C ATOM 30 CG TRP A 2 3.953 4.662 -2.783 1.00 53.03 C ATOM 31 CD1 TRP A 2 3.592 5.792 -3.461 1.00 35.53 C ATOM 32 CD2 TRP A 2 5.277 4.336 -3.219 1.00 50.53 C ATOM 33 NE1 TRP A 2 4.612 6.188 -4.292 1.00 34.33 N ATOM 34 CE2 TRP A 2 5.657 5.312 -4.161 1.00 41.34 C ATOM 35 CE3 TRP A 2 6.179 3.317 -2.904 1.00 44.11 C ATOM 36 CZ2 TRP A 2 6.899 5.296 -4.790 1.00 23.41 C ATOM 37 CZ3 TRP A 2 7.412 3.302 -3.529 1.00 72.20 C ATOM 38 CH2 TRP A 2 7.763 4.286 -4.463 1.00 1.05 C ATOM 0 H TRP A 2 3.830 1.488 -1.320 1.00 12.14 H new ATOM 0 HA TRP A 2 1.370 2.773 -2.267 1.00 52.30 H new ATOM 0 HB2 TRP A 2 2.364 4.575 -1.379 1.00 42.34 H new ATOM 0 HB3 TRP A 2 3.762 3.610 -0.950 1.00 42.34 H new ATOM 0 HD1 TRP A 2 2.644 6.299 -3.359 1.00 35.53 H new ATOM 0 HE1 TRP A 2 4.594 7.002 -4.907 1.00 34.33 H new ATOM 0 HE3 TRP A 2 5.918 2.555 -2.185 1.00 44.11 H new ATOM 0 HZ2 TRP A 2 7.171 6.053 -5.510 1.00 23.41 H new ATOM 0 HZ3 TRP A 2 8.117 2.518 -3.293 1.00 72.20 H new ATOM 0 HH2 TRP A 2 8.734 4.247 -4.934 1.00 1.05 H new ATOM 49 N TRP A 3 3.772 1.703 -4.155 1.00 54.44 N ATOM 50 CA TRP A 3 4.190 1.490 -5.536 1.00 44.22 C ATOM 51 C TRP A 3 3.359 0.394 -6.194 1.00 43.30 C ATOM 52 O TRP A 3 3.773 -0.200 -7.190 1.00 2.22 O ATOM 53 CB TRP A 3 5.674 1.124 -5.590 1.00 24.32 C ATOM 54 CG TRP A 3 6.428 1.853 -6.660 1.00 41.34 C ATOM 55 CD1 TRP A 3 6.256 3.153 -7.043 1.00 72.25 C ATOM 56 CD2 TRP A 3 7.471 1.324 -7.486 1.00 42.41 C ATOM 57 NE1 TRP A 3 7.129 3.464 -8.058 1.00 21.52 N ATOM 58 CE2 TRP A 3 7.886 2.359 -8.347 1.00 42.30 C ATOM 59 CE3 TRP A 3 8.097 0.078 -7.581 1.00 14.32 C ATOM 60 CZ2 TRP A 3 8.896 2.183 -9.289 1.00 41.32 C ATOM 61 CZ3 TRP A 3 9.099 -0.095 -8.517 1.00 15.24 C ATOM 62 CH2 TRP A 3 9.491 0.953 -9.360 1.00 70.01 C ATOM 0 H TRP A 3 4.295 1.161 -3.467 1.00 54.44 H new ATOM 0 HA TRP A 3 4.031 2.418 -6.085 1.00 44.22 H new ATOM 0 HB2 TRP A 3 6.129 1.340 -4.624 1.00 24.32 H new ATOM 0 HB3 TRP A 3 5.770 0.051 -5.755 1.00 24.32 H new ATOM 0 HD1 TRP A 3 5.539 3.836 -6.612 1.00 72.25 H new ATOM 0 HE1 TRP A 3 7.202 4.370 -8.521 1.00 21.52 H new ATOM 0 HE3 TRP A 3 7.803 -0.735 -6.934 1.00 14.32 H new ATOM 0 HZ2 TRP A 3 9.199 2.989 -9.941 1.00 41.32 H new ATOM 0 HZ3 TRP A 3 9.588 -1.054 -8.600 1.00 15.24 H new ATOM 0 HH2 TRP A 3 10.278 0.787 -10.080 1.00 70.01 H new ATOM 73 N LYS A 4 2.185 0.131 -5.632 1.00 35.40 N ATOM 74 CA LYS A 4 1.294 -0.893 -6.165 1.00 34.33 C ATOM 75 C LYS A 4 0.943 -0.606 -7.621 1.00 44.32 C ATOM 76 O LYS A 4 0.515 -1.497 -8.354 1.00 63.34 O ATOM 77 CB LYS A 4 0.015 -0.972 -5.328 1.00 11.45 C ATOM 78 CG LYS A 4 -0.496 -2.388 -5.129 1.00 33.12 C ATOM 79 CD LYS A 4 -1.924 -2.398 -4.608 1.00 42.14 C ATOM 80 CE LYS A 4 -2.930 -2.245 -5.739 1.00 32.03 C ATOM 81 NZ LYS A 4 -3.227 -3.547 -6.397 1.00 33.54 N ATOM 0 H LYS A 4 1.828 0.613 -4.807 1.00 35.40 H new ATOM 0 HA LYS A 4 1.813 -1.850 -6.117 1.00 34.33 H new ATOM 0 HB2 LYS A 4 0.201 -0.522 -4.353 1.00 11.45 H new ATOM 0 HB3 LYS A 4 -0.762 -0.379 -5.810 1.00 11.45 H new ATOM 0 HG2 LYS A 4 -0.449 -2.929 -6.074 1.00 33.12 H new ATOM 0 HG3 LYS A 4 0.152 -2.914 -4.428 1.00 33.12 H new ATOM 0 HD2 LYS A 4 -2.112 -3.331 -4.076 1.00 42.14 H new ATOM 0 HD3 LYS A 4 -2.056 -1.589 -3.890 1.00 42.14 H new ATOM 0 HE2 LYS A 4 -3.853 -1.817 -5.348 1.00 32.03 H new ATOM 0 HE3 LYS A 4 -2.541 -1.545 -6.478 1.00 32.03 H new ATOM 0 HZ1 LYS A 4 -3.916 -3.400 -7.162 1.00 33.54 H new ATOM 0 HZ2 LYS A 4 -2.351 -3.944 -6.792 1.00 33.54 H new ATOM 0 HZ3 LYS A 4 -3.622 -4.207 -5.697 1.00 33.54 H new ATOM 95 N TYR A 5 1.129 0.643 -8.034 1.00 3.11 N ATOM 96 CA TYR A 5 0.832 1.048 -9.403 1.00 21.22 C ATOM 97 C TYR A 5 1.638 0.223 -10.402 1.00 12.11 C ATOM 98 O TYR A 5 1.205 0.003 -11.532 1.00 71.44 O ATOM 99 CB TYR A 5 1.132 2.536 -9.593 1.00 71.44 C ATOM 100 CG TYR A 5 0.553 3.414 -8.507 1.00 71.04 C ATOM 101 CD1 TYR A 5 -0.766 3.267 -8.097 1.00 33.00 C ATOM 102 CD2 TYR A 5 1.326 4.391 -7.891 1.00 73.50 C ATOM 103 CE1 TYR A 5 -1.299 4.068 -7.106 1.00 34.12 C ATOM 104 CE2 TYR A 5 0.801 5.195 -6.898 1.00 3.02 C ATOM 105 CZ TYR A 5 -0.512 5.030 -6.509 1.00 43.21 C ATOM 106 OH TYR A 5 -1.039 5.829 -5.520 1.00 43.03 O ATOM 0 H TYR A 5 1.484 1.392 -7.440 1.00 3.11 H new ATOM 0 HA TYR A 5 -0.228 0.872 -9.586 1.00 21.22 H new ATOM 0 HB2 TYR A 5 2.212 2.679 -9.627 1.00 71.44 H new ATOM 0 HB3 TYR A 5 0.738 2.857 -10.557 1.00 71.44 H new ATOM 0 HD1 TYR A 5 -1.385 2.514 -8.561 1.00 33.00 H new ATOM 0 HD2 TYR A 5 2.354 4.524 -8.194 1.00 73.50 H new ATOM 0 HE1 TYR A 5 -2.327 3.941 -6.800 1.00 34.12 H new ATOM 0 HE2 TYR A 5 1.415 5.949 -6.429 1.00 3.02 H new ATOM 0 HH TYR A 5 -0.353 6.453 -5.204 1.00 43.03 H new ATOM 116 N GLU A 6 2.812 -0.230 -9.975 1.00 3.05 N ATOM 117 CA GLU A 6 3.679 -1.030 -10.831 1.00 62.34 C ATOM 118 C GLU A 6 3.369 -2.517 -10.683 1.00 13.03 C ATOM 119 O GLU A 6 4.000 -3.360 -11.320 1.00 24.41 O ATOM 120 CB GLU A 6 5.149 -0.769 -10.494 1.00 53.25 C ATOM 121 CG GLU A 6 5.430 0.663 -10.070 1.00 23.44 C ATOM 122 CD GLU A 6 5.110 1.668 -11.159 1.00 4.03 C ATOM 123 OE1 GLU A 6 5.393 1.375 -12.339 1.00 60.01 O ATOM 124 OE2 GLU A 6 4.577 2.748 -10.830 1.00 11.32 O ATOM 0 H GLU A 6 3.184 -0.057 -9.041 1.00 3.05 H new ATOM 0 HA GLU A 6 3.493 -0.739 -11.865 1.00 62.34 H new ATOM 0 HB2 GLU A 6 5.455 -1.443 -9.694 1.00 53.25 H new ATOM 0 HB3 GLU A 6 5.761 -1.008 -11.364 1.00 53.25 H new ATOM 0 HG2 GLU A 6 4.843 0.897 -9.182 1.00 23.44 H new ATOM 0 HG3 GLU A 6 6.480 0.756 -9.792 1.00 23.44 H new ATOM 131 N ILE A 7 2.393 -2.830 -9.837 1.00 54.21 N ATOM 132 CA ILE A 7 1.998 -4.214 -9.605 1.00 10.40 C ATOM 133 C ILE A 7 0.724 -4.558 -10.370 1.00 4.32 C ATOM 134 O ILE A 7 0.582 -5.662 -10.897 1.00 13.25 O ATOM 135 CB ILE A 7 1.775 -4.491 -8.107 1.00 35.53 C ATOM 136 CG1 ILE A 7 3.116 -4.688 -7.397 1.00 15.55 C ATOM 137 CG2 ILE A 7 0.887 -5.713 -7.921 1.00 61.22 C ATOM 138 CD1 ILE A 7 3.863 -5.924 -7.846 1.00 55.55 C ATOM 0 H ILE A 7 1.861 -2.144 -9.301 1.00 54.21 H new ATOM 0 HA ILE A 7 2.814 -4.840 -9.965 1.00 10.40 H new ATOM 0 HB ILE A 7 1.274 -3.630 -7.664 1.00 35.53 H new ATOM 0 HG12 ILE A 7 3.742 -3.812 -7.571 1.00 15.55 H new ATOM 0 HG13 ILE A 7 2.943 -4.748 -6.322 1.00 15.55 H new ATOM 0 HG21 ILE A 7 0.738 -5.896 -6.857 1.00 61.22 H new ATOM 0 HG22 ILE A 7 -0.078 -5.538 -8.397 1.00 61.22 H new ATOM 0 HG23 ILE A 7 1.363 -6.582 -8.376 1.00 61.22 H new ATOM 0 HD11 ILE A 7 4.804 -5.999 -7.300 1.00 55.55 H new ATOM 0 HD12 ILE A 7 3.257 -6.808 -7.647 1.00 55.55 H new ATOM 0 HD13 ILE A 7 4.068 -5.857 -8.915 1.00 55.55 H new ATOM 150 N THR A 8 -0.200 -3.604 -10.429 1.00 0.00 N ATOM 151 CA THR A 8 -1.462 -3.805 -11.130 1.00 22.10 C ATOM 152 C THR A 8 -1.232 -4.392 -12.518 1.00 52.20 C ATOM 153 O THR A 8 -2.071 -5.127 -13.040 1.00 12.01 O ATOM 154 CB THR A 8 -2.245 -2.486 -11.266 1.00 13.11 C ATOM 155 OG1 THR A 8 -1.628 -1.649 -12.250 1.00 55.15 O ATOM 156 CG2 THR A 8 -2.305 -1.752 -9.935 1.00 21.24 C ATOM 0 H THR A 8 -0.098 -2.684 -10.000 1.00 0.00 H new ATOM 0 HA THR A 8 -2.047 -4.506 -10.534 1.00 22.10 H new ATOM 0 HB THR A 8 -3.262 -2.724 -11.578 1.00 13.11 H new ATOM 0 HG1 THR A 8 -2.133 -0.813 -12.331 1.00 55.15 H new ATOM 0 HG21 THR A 8 -2.863 -0.824 -10.056 1.00 21.24 H new ATOM 0 HG22 THR A 8 -2.802 -2.380 -9.195 1.00 21.24 H new ATOM 0 HG23 THR A 8 -1.293 -1.526 -9.598 1.00 21.24 H new ATOM 164 N THR A 9 -0.089 -4.063 -13.113 1.00 35.41 N ATOM 165 CA THR A 9 0.250 -4.558 -14.441 1.00 44.41 C ATOM 166 C THR A 9 0.189 -6.080 -14.494 1.00 11.13 C ATOM 167 O THR A 9 -0.492 -6.654 -15.345 1.00 4.34 O ATOM 168 CB THR A 9 1.656 -4.097 -14.869 1.00 45.12 C ATOM 169 OG1 THR A 9 2.113 -4.881 -15.977 1.00 53.12 O ATOM 170 CG2 THR A 9 2.641 -4.219 -13.716 1.00 35.24 C ATOM 0 H THR A 9 0.617 -3.456 -12.696 1.00 35.41 H new ATOM 0 HA THR A 9 -0.487 -4.144 -15.130 1.00 44.41 H new ATOM 0 HB THR A 9 1.595 -3.050 -15.165 1.00 45.12 H new ATOM 0 HG1 THR A 9 3.007 -4.580 -16.244 1.00 53.12 H new ATOM 0 HG21 THR A 9 3.627 -3.888 -14.043 1.00 35.24 H new ATOM 0 HG22 THR A 9 2.307 -3.598 -12.885 1.00 35.24 H new ATOM 0 HG23 THR A 9 2.696 -5.259 -13.393 1.00 35.24 H new ATOM 178 N ILE A 10 0.903 -6.728 -13.580 1.00 34.15 N ATOM 179 CA ILE A 10 0.927 -8.184 -13.522 1.00 30.34 C ATOM 180 C ILE A 10 -0.174 -8.717 -12.610 1.00 44.31 C ATOM 181 O ILE A 10 -0.596 -9.867 -12.735 1.00 3.22 O ATOM 182 CB ILE A 10 2.288 -8.705 -13.023 1.00 32.32 C ATOM 183 CG1 ILE A 10 2.388 -8.560 -11.503 1.00 30.21 C ATOM 184 CG2 ILE A 10 3.424 -7.960 -13.707 1.00 55.35 C ATOM 185 CD1 ILE A 10 2.842 -7.189 -11.055 1.00 42.54 C ATOM 0 H ILE A 10 1.472 -6.268 -12.870 1.00 34.15 H new ATOM 0 HA ILE A 10 0.759 -8.543 -14.538 1.00 30.34 H new ATOM 0 HB ILE A 10 2.370 -9.762 -13.275 1.00 32.32 H new ATOM 0 HG12 ILE A 10 1.415 -8.774 -11.061 1.00 30.21 H new ATOM 0 HG13 ILE A 10 3.083 -9.307 -11.120 1.00 30.21 H new ATOM 0 HG21 ILE A 10 4.379 -8.340 -13.344 1.00 55.35 H new ATOM 0 HG22 ILE A 10 3.360 -8.110 -14.785 1.00 55.35 H new ATOM 0 HG23 ILE A 10 3.348 -6.896 -13.483 1.00 55.35 H new ATOM 0 HD11 ILE A 10 2.890 -7.159 -9.966 1.00 42.54 H new ATOM 0 HD12 ILE A 10 3.829 -6.980 -11.468 1.00 42.54 H new ATOM 0 HD13 ILE A 10 2.135 -6.438 -11.408 1.00 42.54 H new ATOM 197 N HIS A 11 -0.636 -7.872 -11.694 1.00 51.31 N ATOM 198 CA HIS A 11 -1.690 -8.256 -10.762 1.00 74.33 C ATOM 199 C HIS A 11 -2.917 -8.768 -11.511 1.00 53.22 C ATOM 200 O HIS A 11 -3.754 -9.470 -10.945 1.00 64.20 O ATOM 201 CB HIS A 11 -2.076 -7.070 -9.878 1.00 31.21 C ATOM 202 CG HIS A 11 -3.074 -7.415 -8.815 1.00 42.24 C ATOM 203 ND1 HIS A 11 -3.040 -8.597 -8.107 1.00 33.14 N ATOM 204 CD2 HIS A 11 -4.136 -6.723 -8.341 1.00 34.40 C ATOM 205 CE1 HIS A 11 -4.040 -8.619 -7.243 1.00 51.14 C ATOM 206 NE2 HIS A 11 -4.720 -7.493 -7.365 1.00 73.22 N ATOM 0 H HIS A 11 -0.297 -6.917 -11.577 1.00 51.31 H new ATOM 0 HA HIS A 11 -1.309 -9.060 -10.132 1.00 74.33 H new ATOM 0 HB2 HIS A 11 -1.178 -6.672 -9.406 1.00 31.21 H new ATOM 0 HB3 HIS A 11 -2.485 -6.278 -10.505 1.00 31.21 H new ATOM 0 HD2 HIS A 11 -4.463 -5.747 -8.669 1.00 34.40 H new ATOM 0 HE1 HIS A 11 -4.263 -9.421 -6.555 1.00 51.14 H new ATOM 0 HE2 HIS A 11 -5.545 -7.237 -6.822 1.00 73.22 H new ATOM 214 N ASN A 12 -3.018 -8.410 -12.787 1.00 43.42 N ATOM 215 CA ASN A 12 -4.143 -8.831 -13.613 1.00 73.41 C ATOM 216 C ASN A 12 -4.005 -10.297 -14.014 1.00 43.11 C ATOM 217 O ASN A 12 -4.977 -10.937 -14.416 1.00 55.43 O ATOM 218 CB ASN A 12 -4.241 -7.956 -14.864 1.00 51.21 C ATOM 219 CG ASN A 12 -5.281 -6.861 -14.723 1.00 44.34 C ATOM 220 OD1 ASN A 12 -6.376 -6.955 -15.277 1.00 13.23 O ATOM 221 ND2 ASN A 12 -4.940 -5.814 -13.980 1.00 72.03 N ATOM 0 H ASN A 12 -2.334 -7.829 -13.271 1.00 43.42 H new ATOM 0 HA ASN A 12 -5.054 -8.717 -13.026 1.00 73.41 H new ATOM 0 HB2 ASN A 12 -3.269 -7.506 -15.067 1.00 51.21 H new ATOM 0 HB3 ASN A 12 -4.489 -8.580 -15.722 1.00 51.21 H new ATOM 0 HD21 ASN A 12 -5.597 -5.045 -13.850 1.00 72.03 H new ATOM 0 HD22 ASN A 12 -4.021 -5.779 -13.539 1.00 72.03 H new ATOM 228 N LEU A 13 -2.790 -10.823 -13.901 1.00 52.01 N ATOM 229 CA LEU A 13 -2.523 -12.214 -14.251 1.00 13.10 C ATOM 230 C LEU A 13 -2.020 -12.993 -13.040 1.00 41.01 C ATOM 231 O LEU A 13 -2.090 -14.222 -13.006 1.00 43.35 O ATOM 232 CB LEU A 13 -1.496 -12.288 -15.382 1.00 53.22 C ATOM 233 CG LEU A 13 -0.037 -12.073 -14.979 1.00 70.21 C ATOM 234 CD1 LEU A 13 0.765 -13.350 -15.179 1.00 42.40 C ATOM 235 CD2 LEU A 13 0.573 -10.928 -15.774 1.00 11.32 C ATOM 0 H LEU A 13 -1.975 -10.307 -13.570 1.00 52.01 H new ATOM 0 HA LEU A 13 -3.457 -12.664 -14.587 1.00 13.10 H new ATOM 0 HB2 LEU A 13 -1.580 -13.265 -15.859 1.00 53.22 H new ATOM 0 HB3 LEU A 13 -1.758 -11.543 -16.133 1.00 53.22 H new ATOM 0 HG LEU A 13 -0.007 -11.811 -13.921 1.00 70.21 H new ATOM 0 HD11 LEU A 13 1.801 -13.178 -14.887 1.00 42.40 H new ATOM 0 HD12 LEU A 13 0.342 -14.145 -14.565 1.00 42.40 H new ATOM 0 HD13 LEU A 13 0.727 -13.643 -16.228 1.00 42.40 H new ATOM 0 HD21 LEU A 13 1.612 -10.789 -15.474 1.00 11.32 H new ATOM 0 HD22 LEU A 13 0.531 -11.161 -16.838 1.00 11.32 H new ATOM 0 HD23 LEU A 13 0.014 -10.012 -15.580 1.00 11.32 H new ATOM 247 N PHE A 14 -1.514 -12.270 -12.046 1.00 55.02 N ATOM 248 CA PHE A 14 -1.000 -12.893 -10.832 1.00 74.11 C ATOM 249 C PHE A 14 -2.143 -13.333 -9.921 1.00 3.42 C ATOM 250 O PHE A 14 -1.993 -14.258 -9.123 1.00 75.31 O ATOM 251 CB PHE A 14 -0.081 -11.924 -10.086 1.00 15.23 C ATOM 252 CG PHE A 14 1.376 -12.264 -10.210 1.00 42.43 C ATOM 253 CD1 PHE A 14 1.959 -13.193 -9.364 1.00 62.33 C ATOM 254 CD2 PHE A 14 2.163 -11.654 -11.174 1.00 5.23 C ATOM 255 CE1 PHE A 14 3.300 -13.507 -9.476 1.00 65.14 C ATOM 256 CE2 PHE A 14 3.505 -11.964 -11.291 1.00 4.12 C ATOM 257 CZ PHE A 14 4.074 -12.893 -10.442 1.00 2.44 C ATOM 0 H PHE A 14 -1.449 -11.252 -12.058 1.00 55.02 H new ATOM 0 HA PHE A 14 -0.428 -13.775 -11.120 1.00 74.11 H new ATOM 0 HB2 PHE A 14 -0.244 -10.916 -10.466 1.00 15.23 H new ATOM 0 HB3 PHE A 14 -0.355 -11.915 -9.031 1.00 15.23 H new ATOM 0 HD1 PHE A 14 1.359 -13.677 -8.608 1.00 62.33 H new ATOM 0 HD2 PHE A 14 1.723 -10.928 -11.841 1.00 5.23 H new ATOM 0 HE1 PHE A 14 3.743 -14.232 -8.809 1.00 65.14 H new ATOM 0 HE2 PHE A 14 4.108 -11.480 -12.045 1.00 4.12 H new ATOM 0 HZ PHE A 14 5.122 -13.139 -10.533 1.00 2.44 H new ATOM 267 N ARG A 15 -3.283 -12.661 -10.045 1.00 62.13 N ATOM 268 CA ARG A 15 -4.450 -12.980 -9.232 1.00 71.23 C ATOM 269 C ARG A 15 -4.844 -14.445 -9.399 1.00 15.15 C ATOM 270 O ARG A 15 -5.460 -15.038 -8.513 1.00 12.15 O ATOM 271 CB ARG A 15 -5.625 -12.078 -9.613 1.00 75.12 C ATOM 272 CG ARG A 15 -6.118 -12.288 -11.036 1.00 13.03 C ATOM 273 CD ARG A 15 -6.607 -10.987 -11.653 1.00 74.33 C ATOM 274 NE ARG A 15 -7.736 -11.200 -12.556 1.00 22.33 N ATOM 275 CZ ARG A 15 -8.484 -10.216 -13.042 1.00 65.14 C ATOM 276 NH1 ARG A 15 -8.224 -8.958 -12.715 1.00 44.25 N ATOM 277 NH2 ARG A 15 -9.493 -10.490 -13.858 1.00 54.24 N ATOM 0 H ARG A 15 -3.423 -11.892 -10.701 1.00 62.13 H new ATOM 0 HA ARG A 15 -4.193 -12.807 -8.187 1.00 71.23 H new ATOM 0 HB2 ARG A 15 -6.449 -12.257 -8.922 1.00 75.12 H new ATOM 0 HB3 ARG A 15 -5.327 -11.037 -9.491 1.00 75.12 H new ATOM 0 HG2 ARG A 15 -5.313 -12.701 -11.644 1.00 13.03 H new ATOM 0 HG3 ARG A 15 -6.926 -13.020 -11.038 1.00 13.03 H new ATOM 0 HD2 ARG A 15 -6.901 -10.298 -10.861 1.00 74.33 H new ATOM 0 HD3 ARG A 15 -5.790 -10.515 -12.199 1.00 74.33 H new ATOM 0 HE ARG A 15 -7.962 -12.157 -12.828 1.00 22.33 H new ATOM 0 HH11 ARG A 15 -7.448 -8.744 -12.089 1.00 44.25 H new ATOM 0 HH12 ARG A 15 -8.800 -8.204 -13.090 1.00 44.25 H new ATOM 0 HH21 ARG A 15 -9.695 -11.457 -14.113 1.00 54.24 H new ATOM 0 HH22 ARG A 15 -10.067 -9.734 -14.231 1.00 54.24 H new ATOM 291 N LYS A 16 -4.486 -15.023 -10.540 1.00 50.20 N ATOM 292 CA LYS A 16 -4.801 -16.418 -10.824 1.00 1.13 C ATOM 293 C LYS A 16 -3.922 -17.353 -9.999 1.00 44.42 C ATOM 294 O LYS A 16 -4.301 -18.490 -9.717 1.00 63.22 O ATOM 295 CB LYS A 16 -4.617 -16.711 -12.315 1.00 12.44 C ATOM 296 CG LYS A 16 -5.140 -18.073 -12.736 1.00 31.01 C ATOM 297 CD LYS A 16 -4.209 -18.744 -13.732 1.00 20.14 C ATOM 298 CE LYS A 16 -4.982 -19.565 -14.752 1.00 55.12 C ATOM 299 NZ LYS A 16 -4.744 -21.025 -14.585 1.00 60.30 N ATOM 0 H LYS A 16 -3.977 -14.546 -11.284 1.00 50.20 H new ATOM 0 HA LYS A 16 -5.842 -16.592 -10.552 1.00 1.13 H new ATOM 0 HB2 LYS A 16 -5.127 -15.941 -12.894 1.00 12.44 H new ATOM 0 HB3 LYS A 16 -3.557 -16.646 -12.561 1.00 12.44 H new ATOM 0 HG2 LYS A 16 -5.253 -18.708 -11.857 1.00 31.01 H new ATOM 0 HG3 LYS A 16 -6.130 -17.963 -13.179 1.00 31.01 H new ATOM 0 HD2 LYS A 16 -3.618 -17.986 -14.246 1.00 20.14 H new ATOM 0 HD3 LYS A 16 -3.509 -19.388 -13.200 1.00 20.14 H new ATOM 0 HE2 LYS A 16 -6.047 -19.357 -14.653 1.00 55.12 H new ATOM 0 HE3 LYS A 16 -4.690 -19.262 -15.758 1.00 55.12 H new ATOM 0 HZ1 LYS A 16 -5.289 -21.549 -15.299 1.00 60.30 H new ATOM 0 HZ2 LYS A 16 -3.731 -21.228 -14.705 1.00 60.30 H new ATOM 0 HZ3 LYS A 16 -5.046 -21.319 -13.634 1.00 60.30 H new ATOM 313 N LEU A 17 -2.747 -16.866 -9.614 1.00 51.02 N ATOM 314 CA LEU A 17 -1.814 -17.658 -8.820 1.00 11.30 C ATOM 315 C LEU A 17 -2.090 -17.491 -7.329 1.00 41.51 C ATOM 316 O LEU A 17 -1.914 -18.424 -6.545 1.00 50.21 O ATOM 317 CB LEU A 17 -0.373 -17.250 -9.133 1.00 14.54 C ATOM 318 CG LEU A 17 0.720 -18.118 -8.511 1.00 24.34 C ATOM 319 CD1 LEU A 17 0.606 -19.553 -9.001 1.00 35.44 C ATOM 320 CD2 LEU A 17 2.097 -17.552 -8.829 1.00 74.53 C ATOM 0 H LEU A 17 -2.418 -15.927 -9.839 1.00 51.02 H new ATOM 0 HA LEU A 17 -1.953 -18.707 -9.081 1.00 11.30 H new ATOM 0 HB2 LEU A 17 -0.242 -17.256 -10.215 1.00 14.54 H new ATOM 0 HB3 LEU A 17 -0.227 -16.223 -8.800 1.00 14.54 H new ATOM 0 HG LEU A 17 0.588 -18.114 -7.429 1.00 24.34 H new ATOM 0 HD11 LEU A 17 1.393 -20.156 -8.547 1.00 35.44 H new ATOM 0 HD12 LEU A 17 -0.367 -19.957 -8.722 1.00 35.44 H new ATOM 0 HD13 LEU A 17 0.711 -19.577 -10.086 1.00 35.44 H new ATOM 0 HD21 LEU A 17 2.863 -18.183 -8.378 1.00 74.53 H new ATOM 0 HD22 LEU A 17 2.239 -17.525 -9.909 1.00 74.53 H new ATOM 0 HD23 LEU A 17 2.177 -16.542 -8.428 1.00 74.53 H new ATOM 332 N THR A 18 -2.526 -16.295 -6.943 1.00 64.14 N ATOM 333 CA THR A 18 -2.827 -16.005 -5.547 1.00 71.53 C ATOM 334 C THR A 18 -3.759 -17.057 -4.956 1.00 70.24 C ATOM 335 O THR A 18 -3.657 -17.400 -3.778 1.00 62.21 O ATOM 336 CB THR A 18 -3.473 -14.616 -5.389 1.00 31.23 C ATOM 337 OG1 THR A 18 -4.740 -14.586 -6.056 1.00 45.43 O ATOM 338 CG2 THR A 18 -2.569 -13.531 -5.955 1.00 34.32 C ATOM 0 H THR A 18 -2.678 -15.512 -7.579 1.00 64.14 H new ATOM 0 HA THR A 18 -1.879 -16.020 -5.009 1.00 71.53 H new ATOM 0 HB THR A 18 -3.619 -14.426 -4.326 1.00 31.23 H new ATOM 0 HG1 THR A 18 -4.650 -14.981 -6.948 1.00 45.43 H new ATOM 0 HG21 THR A 18 -3.046 -12.559 -5.832 1.00 34.32 H new ATOM 0 HG22 THR A 18 -1.617 -13.537 -5.424 1.00 34.32 H new ATOM 0 HG23 THR A 18 -2.395 -13.718 -7.015 1.00 34.32 H new ATOM 346 N HIS A 19 -4.668 -17.567 -5.782 1.00 1.21 N ATOM 347 CA HIS A 19 -5.618 -18.582 -5.340 1.00 40.45 C ATOM 348 C HIS A 19 -4.900 -19.726 -4.631 1.00 71.14 C ATOM 349 O HIS A 19 -5.467 -20.378 -3.754 1.00 64.01 O ATOM 350 CB HIS A 19 -6.410 -19.121 -6.532 1.00 33.24 C ATOM 351 CG HIS A 19 -7.866 -18.771 -6.491 1.00 21.13 C ATOM 352 ND1 HIS A 19 -8.704 -19.155 -5.465 1.00 61.22 N ATOM 353 CD2 HIS A 19 -8.632 -18.066 -7.356 1.00 63.43 C ATOM 354 CE1 HIS A 19 -9.922 -18.703 -5.703 1.00 34.44 C ATOM 355 NE2 HIS A 19 -9.905 -18.039 -6.844 1.00 14.10 N ATOM 0 H HIS A 19 -4.766 -17.294 -6.760 1.00 1.21 H new ATOM 0 HA HIS A 19 -6.308 -18.118 -4.635 1.00 40.45 H new ATOM 0 HB2 HIS A 19 -5.976 -18.730 -7.452 1.00 33.24 H new ATOM 0 HB3 HIS A 19 -6.306 -20.206 -6.566 1.00 33.24 H new ATOM 0 HD2 HIS A 19 -8.303 -17.610 -8.278 1.00 63.43 H new ATOM 0 HE1 HIS A 19 -10.785 -18.851 -5.071 1.00 34.44 H new ATOM 0 HE2 HIS A 19 -10.708 -17.580 -7.275 1.00 14.10 H new ATOM 363 N ARG A 20 -3.651 -19.965 -5.018 1.00 52.21 N ATOM 364 CA ARG A 20 -2.857 -21.032 -4.421 1.00 12.32 C ATOM 365 C ARG A 20 -1.665 -20.461 -3.659 1.00 1.42 C ATOM 366 O ARG A 20 -1.148 -21.087 -2.733 1.00 32.51 O ATOM 367 CB ARG A 20 -2.370 -21.999 -5.501 1.00 22.43 C ATOM 368 CG ARG A 20 -1.808 -21.306 -6.731 1.00 71.12 C ATOM 369 CD ARG A 20 -1.464 -22.305 -7.825 1.00 40.10 C ATOM 370 NE ARG A 20 -2.573 -23.213 -8.105 1.00 64.51 N ATOM 371 CZ ARG A 20 -3.637 -22.874 -8.823 1.00 73.33 C ATOM 372 NH1 ARG A 20 -3.737 -21.654 -9.332 1.00 3.23 N ATOM 373 NH2 ARG A 20 -4.605 -23.757 -9.035 1.00 12.02 N ATOM 0 H ARG A 20 -3.167 -19.434 -5.742 1.00 52.21 H new ATOM 0 HA ARG A 20 -3.490 -21.573 -3.718 1.00 12.32 H new ATOM 0 HB2 ARG A 20 -1.603 -22.647 -5.077 1.00 22.43 H new ATOM 0 HB3 ARG A 20 -3.198 -22.640 -5.802 1.00 22.43 H new ATOM 0 HG2 ARG A 20 -2.535 -20.587 -7.109 1.00 71.12 H new ATOM 0 HG3 ARG A 20 -0.916 -20.743 -6.457 1.00 71.12 H new ATOM 0 HD2 ARG A 20 -1.196 -21.768 -8.735 1.00 40.10 H new ATOM 0 HD3 ARG A 20 -0.589 -22.883 -7.527 1.00 40.10 H new ATOM 0 HE ARG A 20 -2.528 -24.160 -7.728 1.00 64.51 H new ATOM 0 HH11 ARG A 20 -2.995 -20.972 -9.172 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -4.556 -21.397 -9.883 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -4.532 -24.697 -8.646 1.00 12.02 H new ATOM 0 HH22 ARG A 20 -5.422 -23.495 -9.587 1.00 12.02 H new ATOM 387 N LEU A 21 -1.233 -19.268 -4.054 1.00 63.44 N ATOM 388 CA LEU A 21 -0.101 -18.612 -3.409 1.00 63.23 C ATOM 389 C LEU A 21 -0.351 -18.440 -1.915 1.00 3.34 C ATOM 390 O LEU A 21 0.297 -19.082 -1.088 1.00 30.41 O ATOM 391 CB LEU A 21 0.160 -17.250 -4.055 1.00 22.21 C ATOM 392 CG LEU A 21 1.627 -16.893 -4.299 1.00 72.13 C ATOM 393 CD1 LEU A 21 1.787 -16.180 -5.633 1.00 25.11 C ATOM 394 CD2 LEU A 21 2.162 -16.032 -3.164 1.00 64.53 C ATOM 0 H LEU A 21 -1.650 -18.736 -4.818 1.00 63.44 H new ATOM 0 HA LEU A 21 0.777 -19.244 -3.541 1.00 63.23 H new ATOM 0 HB2 LEU A 21 -0.365 -17.216 -5.010 1.00 22.21 H new ATOM 0 HB3 LEU A 21 -0.280 -16.480 -3.422 1.00 22.21 H new ATOM 0 HG LEU A 21 2.206 -17.816 -4.332 1.00 72.13 H new ATOM 0 HD11 LEU A 21 2.837 -15.933 -5.790 1.00 25.11 H new ATOM 0 HD12 LEU A 21 1.443 -16.831 -6.437 1.00 25.11 H new ATOM 0 HD13 LEU A 21 1.196 -15.264 -5.629 1.00 25.11 H new ATOM 0 HD21 LEU A 21 3.207 -15.788 -3.354 1.00 64.53 H new ATOM 0 HD22 LEU A 21 1.580 -15.113 -3.099 1.00 64.53 H new ATOM 0 HD23 LEU A 21 2.083 -16.578 -2.224 1.00 64.53 H new ATOM 406 N PHE A 22 -1.296 -17.569 -1.575 1.00 23.54 N ATOM 407 CA PHE A 22 -1.633 -17.313 -0.179 1.00 62.31 C ATOM 408 C PHE A 22 -3.094 -17.655 0.099 1.00 3.11 C ATOM 409 O PHE A 22 -3.448 -18.059 1.207 1.00 43.30 O ATOM 410 CB PHE A 22 -1.364 -15.848 0.172 1.00 71.41 C ATOM 411 CG PHE A 22 -2.454 -14.916 -0.274 1.00 2.35 C ATOM 412 CD1 PHE A 22 -2.415 -14.334 -1.531 1.00 33.43 C ATOM 413 CD2 PHE A 22 -3.517 -14.621 0.565 1.00 41.44 C ATOM 414 CE1 PHE A 22 -3.416 -13.475 -1.943 1.00 34.14 C ATOM 415 CE2 PHE A 22 -4.521 -13.762 0.158 1.00 32.30 C ATOM 416 CZ PHE A 22 -4.471 -13.190 -1.098 1.00 13.32 C ATOM 0 H PHE A 22 -1.842 -17.029 -2.247 1.00 23.54 H new ATOM 0 HA PHE A 22 -1.004 -17.950 0.444 1.00 62.31 H new ATOM 0 HB2 PHE A 22 -1.239 -15.758 1.251 1.00 71.41 H new ATOM 0 HB3 PHE A 22 -0.424 -15.540 -0.285 1.00 71.41 H new ATOM 0 HD1 PHE A 22 -1.593 -14.554 -2.196 1.00 33.43 H new ATOM 0 HD2 PHE A 22 -3.562 -15.067 1.548 1.00 41.44 H new ATOM 0 HE1 PHE A 22 -3.374 -13.027 -2.925 1.00 34.14 H new ATOM 0 HE2 PHE A 22 -5.343 -13.539 0.821 1.00 32.30 H new ATOM 0 HZ PHE A 22 -5.256 -12.521 -1.419 1.00 13.32 H new ATOM 426 N ARG A 23 -3.937 -17.489 -0.914 1.00 72.34 N ATOM 427 CA ARG A 23 -5.360 -17.778 -0.779 1.00 61.04 C ATOM 428 C ARG A 23 -5.587 -19.251 -0.452 1.00 50.00 C ATOM 429 O ARG A 23 -6.512 -19.598 0.282 1.00 32.41 O ATOM 430 CB ARG A 23 -6.101 -17.410 -2.066 1.00 70.31 C ATOM 431 CG ARG A 23 -7.473 -16.801 -1.826 1.00 62.51 C ATOM 432 CD ARG A 23 -7.374 -15.488 -1.066 1.00 31.22 C ATOM 433 NE ARG A 23 -7.691 -14.341 -1.912 1.00 4.30 N ATOM 434 CZ ARG A 23 -7.953 -13.128 -1.438 1.00 2.13 C ATOM 435 NH1 ARG A 23 -7.936 -12.906 -0.131 1.00 0.33 N ATOM 436 NH2 ARG A 23 -8.232 -12.134 -2.272 1.00 31.25 N ATOM 0 H ARG A 23 -3.660 -17.156 -1.837 1.00 72.34 H new ATOM 0 HA ARG A 23 -5.751 -17.177 0.042 1.00 61.04 H new ATOM 0 HB2 ARG A 23 -5.495 -16.706 -2.636 1.00 70.31 H new ATOM 0 HB3 ARG A 23 -6.212 -18.304 -2.680 1.00 70.31 H new ATOM 0 HG2 ARG A 23 -7.970 -16.633 -2.781 1.00 62.51 H new ATOM 0 HG3 ARG A 23 -8.090 -17.502 -1.264 1.00 62.51 H new ATOM 0 HD2 ARG A 23 -8.054 -15.510 -0.215 1.00 31.22 H new ATOM 0 HD3 ARG A 23 -6.366 -15.376 -0.666 1.00 31.22 H new ATOM 0 HE ARG A 23 -7.712 -14.479 -2.922 1.00 4.30 H new ATOM 0 HH11 ARG A 23 -7.721 -13.667 0.513 1.00 0.33 H new ATOM 0 HH12 ARG A 23 -8.137 -11.974 0.231 1.00 0.33 H new ATOM 0 HH21 ARG A 23 -8.245 -12.301 -3.278 1.00 31.25 H new ATOM 0 HH22 ARG A 23 -8.433 -11.203 -1.907 1.00 31.25 H new ATOM 450 N ARG A 24 -4.737 -20.112 -1.002 1.00 50.10 N ATOM 451 CA ARG A 24 -4.846 -21.547 -0.770 1.00 71.11 C ATOM 452 C ARG A 24 -6.223 -22.061 -1.181 1.00 21.14 C ATOM 453 O ARG A 24 -6.353 -23.169 -1.701 1.00 64.14 O ATOM 454 CB ARG A 24 -4.589 -21.868 0.703 1.00 24.23 C ATOM 455 CG ARG A 24 -3.119 -22.068 1.035 1.00 2.34 C ATOM 456 CD ARG A 24 -2.601 -23.392 0.497 1.00 30.42 C ATOM 457 NE ARG A 24 -2.334 -24.351 1.566 1.00 2.44 N ATOM 458 CZ ARG A 24 -1.781 -25.541 1.365 1.00 63.42 C ATOM 459 NH1 ARG A 24 -1.438 -25.918 0.141 1.00 43.03 N ATOM 460 NH2 ARG A 24 -1.569 -26.358 2.389 1.00 31.00 N ATOM 0 H ARG A 24 -3.965 -19.841 -1.611 1.00 50.10 H new ATOM 0 HA ARG A 24 -4.094 -22.047 -1.380 1.00 71.11 H new ATOM 0 HB2 ARG A 24 -4.985 -21.059 1.317 1.00 24.23 H new ATOM 0 HB3 ARG A 24 -5.139 -22.770 0.971 1.00 24.23 H new ATOM 0 HG2 ARG A 24 -2.535 -21.250 0.614 1.00 2.34 H new ATOM 0 HG3 ARG A 24 -2.981 -22.034 2.116 1.00 2.34 H new ATOM 0 HD2 ARG A 24 -3.332 -23.813 -0.194 1.00 30.42 H new ATOM 0 HD3 ARG A 24 -1.687 -23.220 -0.072 1.00 30.42 H new ATOM 0 HE ARG A 24 -2.586 -24.092 2.520 1.00 2.44 H new ATOM 0 HH11 ARG A 24 -1.599 -25.293 -0.649 1.00 43.03 H new ATOM 0 HH12 ARG A 24 -1.013 -26.833 -0.011 1.00 43.03 H new ATOM 0 HH21 ARG A 24 -1.831 -26.072 3.332 1.00 31.00 H new ATOM 0 HH22 ARG A 24 -1.144 -27.272 2.233 1.00 31.00 H new