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 -106:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot -99:sc= 1.13 USER MOD Single : A 11 HIS : no HD1:sc=-0.00967 X(o=-0.0097,f=-0.11) USER MOD Single : A 12 ASN : amide:sc= -0.024 X(o=-0.024,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -26:sc= 1.23 USER MOD Single : A 19 HIS : no HD1:sc= -0.0294 X(o=-0.029,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.021 -0.758 0.647 1.00 1.51 N ATOM 2 CA TRP A 1 2.648 -0.582 -0.658 1.00 51.01 C ATOM 3 C TRP A 1 2.101 0.655 -1.363 1.00 23.24 C ATOM 4 O TRP A 1 0.949 0.676 -1.794 1.00 35.40 O ATOM 5 CB TRP A 1 2.421 -1.821 -1.526 1.00 43.44 C ATOM 6 CG TRP A 1 3.616 -2.195 -2.350 1.00 21.40 C ATOM 7 CD1 TRP A 1 3.648 -2.406 -3.699 1.00 43.30 C ATOM 8 CD2 TRP A 1 4.951 -2.406 -1.877 1.00 71.11 C ATOM 9 NE1 TRP A 1 4.923 -2.734 -4.093 1.00 71.42 N ATOM 10 CE2 TRP A 1 5.741 -2.741 -2.994 1.00 52.45 C ATOM 11 CE3 TRP A 1 5.556 -2.343 -0.619 1.00 43.32 C ATOM 12 CZ2 TRP A 1 7.102 -3.011 -2.889 1.00 24.31 C ATOM 13 CZ3 TRP A 1 6.908 -2.612 -0.516 1.00 73.01 C ATOM 14 CH2 TRP A 1 7.669 -2.942 -1.645 1.00 70.12 C ATOM 0 H1 TRP A 1 2.409 -1.606 1.107 1.00 1.51 H new ATOM 0 H2 TRP A 1 2.212 0.075 1.239 1.00 1.51 H new ATOM 0 H3 TRP A 1 0.994 -0.869 0.527 1.00 1.51 H new ATOM 0 HA TRP A 1 3.718 -0.445 -0.504 1.00 51.01 H new ATOM 0 HB2 TRP A 1 2.153 -2.661 -0.885 1.00 43.44 H new ATOM 0 HB3 TRP A 1 1.574 -1.642 -2.188 1.00 43.44 H new ATOM 0 HD1 TRP A 1 2.797 -2.327 -4.359 1.00 43.30 H new ATOM 0 HE1 TRP A 1 5.213 -2.939 -5.049 1.00 71.42 H new ATOM 0 HE3 TRP A 1 4.978 -2.089 0.257 1.00 43.32 H new ATOM 0 HZ2 TRP A 1 7.690 -3.266 -3.758 1.00 24.31 H new ATOM 0 HZ3 TRP A 1 7.386 -2.567 0.451 1.00 73.01 H new ATOM 0 HH2 TRP A 1 8.724 -3.146 -1.532 1.00 70.12 H new ATOM 25 N TRP A 2 2.935 1.682 -1.476 1.00 13.53 N ATOM 26 CA TRP A 2 2.533 2.923 -2.129 1.00 5.42 C ATOM 27 C TRP A 2 2.721 2.829 -3.639 1.00 73.10 C ATOM 28 O TRP A 2 1.977 3.442 -4.405 1.00 62.00 O ATOM 29 CB TRP A 2 3.340 4.099 -1.575 1.00 41.11 C ATOM 30 CG TRP A 2 4.382 4.605 -2.526 1.00 63.20 C ATOM 31 CD1 TRP A 2 5.715 4.309 -2.514 1.00 65.30 C ATOM 32 CD2 TRP A 2 4.177 5.497 -3.627 1.00 63.42 C ATOM 33 NE1 TRP A 2 6.352 4.963 -3.541 1.00 74.24 N ATOM 34 CE2 TRP A 2 5.430 5.697 -4.239 1.00 51.35 C ATOM 35 CE3 TRP A 2 3.057 6.143 -4.157 1.00 5.32 C ATOM 36 CZ2 TRP A 2 5.591 6.518 -5.352 1.00 40.34 C ATOM 37 CZ3 TRP A 2 3.219 6.958 -5.261 1.00 61.12 C ATOM 38 CH2 TRP A 2 4.478 7.139 -5.850 1.00 13.10 C ATOM 0 H TRP A 2 3.893 1.681 -1.125 1.00 13.53 H new ATOM 0 HA TRP A 2 1.475 3.087 -1.923 1.00 5.42 H new ATOM 0 HB2 TRP A 2 2.659 4.913 -1.327 1.00 41.11 H new ATOM 0 HB3 TRP A 2 3.823 3.794 -0.647 1.00 41.11 H new ATOM 0 HD1 TRP A 2 6.198 3.656 -1.802 1.00 65.30 H new ATOM 0 HE1 TRP A 2 7.349 4.910 -3.750 1.00 74.24 H new ATOM 0 HE3 TRP A 2 2.082 6.008 -3.712 1.00 5.32 H new ATOM 0 HZ2 TRP A 2 6.560 6.660 -5.806 1.00 40.34 H new ATOM 0 HZ3 TRP A 2 2.361 7.464 -5.677 1.00 61.12 H new ATOM 0 HH2 TRP A 2 4.571 7.781 -6.713 1.00 13.10 H new ATOM 49 N TRP A 3 3.717 2.058 -4.060 1.00 53.10 N ATOM 50 CA TRP A 3 4.000 1.884 -5.480 1.00 65.01 C ATOM 51 C TRP A 3 3.206 0.717 -6.055 1.00 33.31 C ATOM 52 O TRP A 3 3.623 0.087 -7.027 1.00 60.10 O ATOM 53 CB TRP A 3 5.497 1.654 -5.698 1.00 11.52 C ATOM 54 CG TRP A 3 6.072 2.490 -6.802 1.00 34.43 C ATOM 55 CD1 TRP A 3 5.728 3.772 -7.124 1.00 33.54 C ATOM 56 CD2 TRP A 3 7.090 2.100 -7.730 1.00 54.00 C ATOM 57 NE1 TRP A 3 6.471 4.202 -8.196 1.00 53.32 N ATOM 58 CE2 TRP A 3 7.314 3.196 -8.586 1.00 62.12 C ATOM 59 CE3 TRP A 3 7.835 0.933 -7.920 1.00 53.30 C ATOM 60 CZ2 TRP A 3 8.251 3.156 -9.615 1.00 42.32 C ATOM 61 CZ3 TRP A 3 8.764 0.895 -8.942 1.00 41.50 C ATOM 62 CH2 TRP A 3 8.966 2.001 -9.779 1.00 5.24 C ATOM 0 H TRP A 3 4.342 1.544 -3.439 1.00 53.10 H new ATOM 0 HA TRP A 3 3.699 2.794 -5.999 1.00 65.01 H new ATOM 0 HB2 TRP A 3 6.029 1.872 -4.772 1.00 11.52 H new ATOM 0 HB3 TRP A 3 5.667 0.601 -5.923 1.00 11.52 H new ATOM 0 HD1 TRP A 3 4.982 4.361 -6.611 1.00 33.54 H new ATOM 0 HE1 TRP A 3 6.405 5.122 -8.631 1.00 53.32 H new ATOM 0 HE3 TRP A 3 7.687 0.076 -7.279 1.00 53.30 H new ATOM 0 HZ2 TRP A 3 8.408 4.007 -10.261 1.00 42.32 H new ATOM 0 HZ3 TRP A 3 9.344 -0.002 -9.099 1.00 41.50 H new ATOM 0 HH2 TRP A 3 9.700 1.940 -10.569 1.00 5.24 H new ATOM 73 N LYS A 4 2.058 0.433 -5.449 1.00 31.52 N ATOM 74 CA LYS A 4 1.203 -0.659 -5.901 1.00 51.50 C ATOM 75 C LYS A 4 0.722 -0.417 -7.328 1.00 60.23 C ATOM 76 O LYS A 4 0.256 -1.337 -8.001 1.00 30.44 O ATOM 77 CB LYS A 4 0.001 -0.813 -4.966 1.00 64.50 C ATOM 78 CG LYS A 4 -0.561 -2.224 -4.927 1.00 53.23 C ATOM 79 CD LYS A 4 -1.614 -2.374 -3.842 1.00 74.43 C ATOM 80 CE LYS A 4 -2.353 -3.699 -3.962 1.00 43.31 C ATOM 81 NZ LYS A 4 -1.540 -4.836 -3.448 1.00 44.41 N ATOM 0 H LYS A 4 1.698 0.944 -4.643 1.00 31.52 H new ATOM 0 HA LYS A 4 1.789 -1.578 -5.884 1.00 51.50 H new ATOM 0 HB2 LYS A 4 0.295 -0.520 -3.958 1.00 64.50 H new ATOM 0 HB3 LYS A 4 -0.785 -0.126 -5.281 1.00 64.50 H new ATOM 0 HG2 LYS A 4 -0.997 -2.470 -5.895 1.00 53.23 H new ATOM 0 HG3 LYS A 4 0.247 -2.934 -4.752 1.00 53.23 H new ATOM 0 HD2 LYS A 4 -1.141 -2.308 -2.862 1.00 74.43 H new ATOM 0 HD3 LYS A 4 -2.326 -1.552 -3.908 1.00 74.43 H new ATOM 0 HE2 LYS A 4 -3.290 -3.643 -3.409 1.00 43.31 H new ATOM 0 HE3 LYS A 4 -2.609 -3.879 -5.006 1.00 43.31 H new ATOM 0 HZ1 LYS A 4 -2.078 -5.720 -3.547 1.00 44.41 H new ATOM 0 HZ2 LYS A 4 -0.657 -4.905 -3.993 1.00 44.41 H new ATOM 0 HZ3 LYS A 4 -1.317 -4.677 -2.445 1.00 44.41 H new ATOM 95 N TYR A 5 0.839 0.825 -7.785 1.00 64.41 N ATOM 96 CA TYR A 5 0.416 1.187 -9.132 1.00 74.44 C ATOM 97 C TYR A 5 1.205 0.407 -10.180 1.00 34.43 C ATOM 98 O TYR A 5 0.651 -0.038 -11.185 1.00 21.03 O ATOM 99 CB TYR A 5 0.592 2.689 -9.359 1.00 25.01 C ATOM 100 CG TYR A 5 0.009 3.541 -8.254 1.00 63.31 C ATOM 101 CD1 TYR A 5 -1.267 3.297 -7.761 1.00 64.55 C ATOM 102 CD2 TYR A 5 0.735 4.589 -7.702 1.00 40.32 C ATOM 103 CE1 TYR A 5 -1.803 4.073 -6.753 1.00 34.32 C ATOM 104 CE2 TYR A 5 0.207 5.370 -6.692 1.00 73.21 C ATOM 105 CZ TYR A 5 -1.063 5.108 -6.221 1.00 60.12 C ATOM 106 OH TYR A 5 -1.594 5.883 -5.215 1.00 63.43 O ATOM 0 H TYR A 5 1.223 1.598 -7.242 1.00 64.41 H new ATOM 0 HA TYR A 5 -0.639 0.932 -9.234 1.00 74.44 H new ATOM 0 HB2 TYR A 5 1.655 2.911 -9.455 1.00 25.01 H new ATOM 0 HB3 TYR A 5 0.122 2.963 -10.304 1.00 25.01 H new ATOM 0 HD1 TYR A 5 -1.849 2.486 -8.173 1.00 64.55 H new ATOM 0 HD2 TYR A 5 1.729 4.797 -8.069 1.00 40.32 H new ATOM 0 HE1 TYR A 5 -2.797 3.871 -6.383 1.00 34.32 H new ATOM 0 HE2 TYR A 5 0.785 6.181 -6.274 1.00 73.21 H new ATOM 0 HH TYR A 5 -0.944 6.567 -4.952 1.00 63.43 H new ATOM 116 N GLU A 6 2.501 0.245 -9.935 1.00 22.20 N ATOM 117 CA GLU A 6 3.367 -0.481 -10.857 1.00 20.23 C ATOM 118 C GLU A 6 3.045 -1.973 -10.845 1.00 3.14 C ATOM 119 O GLU A 6 3.154 -2.650 -11.867 1.00 63.22 O ATOM 120 CB GLU A 6 4.836 -0.262 -10.491 1.00 25.34 C ATOM 121 CG GLU A 6 5.803 -0.643 -11.599 1.00 42.55 C ATOM 122 CD GLU A 6 7.245 -0.679 -11.130 1.00 15.21 C ATOM 123 OE1 GLU A 6 7.537 -1.425 -10.172 1.00 62.12 O ATOM 124 OE2 GLU A 6 8.079 0.039 -11.719 1.00 64.33 O ATOM 0 H GLU A 6 2.974 0.606 -9.107 1.00 22.20 H new ATOM 0 HA GLU A 6 3.189 -0.097 -11.861 1.00 20.23 H new ATOM 0 HB2 GLU A 6 4.985 0.787 -10.235 1.00 25.34 H new ATOM 0 HB3 GLU A 6 5.070 -0.844 -9.600 1.00 25.34 H new ATOM 0 HG2 GLU A 6 5.529 -1.621 -11.994 1.00 42.55 H new ATOM 0 HG3 GLU A 6 5.709 0.070 -12.418 1.00 42.55 H new ATOM 131 N ILE A 7 2.649 -2.477 -9.681 1.00 23.21 N ATOM 132 CA ILE A 7 2.311 -3.888 -9.536 1.00 4.34 C ATOM 133 C ILE A 7 1.074 -4.244 -10.353 1.00 3.41 C ATOM 134 O ILE A 7 0.967 -5.346 -10.891 1.00 64.12 O ATOM 135 CB ILE A 7 2.063 -4.258 -8.061 1.00 71.04 C ATOM 136 CG1 ILE A 7 3.392 -4.495 -7.341 1.00 41.14 C ATOM 137 CG2 ILE A 7 1.176 -5.491 -7.967 1.00 43.32 C ATOM 138 CD1 ILE A 7 4.139 -5.713 -7.837 1.00 30.31 C ATOM 0 H ILE A 7 2.554 -1.930 -8.825 1.00 23.21 H new ATOM 0 HA ILE A 7 3.164 -4.457 -9.907 1.00 4.34 H new ATOM 0 HB ILE A 7 1.551 -3.428 -7.574 1.00 71.04 H new ATOM 0 HG12 ILE A 7 4.024 -3.616 -7.464 1.00 41.14 H new ATOM 0 HG13 ILE A 7 3.203 -4.605 -6.273 1.00 41.14 H new ATOM 0 HG21 ILE A 7 1.010 -5.740 -6.919 1.00 43.32 H new ATOM 0 HG22 ILE A 7 0.219 -5.288 -8.448 1.00 43.32 H new ATOM 0 HG23 ILE A 7 1.663 -6.329 -8.466 1.00 43.32 H new ATOM 0 HD11 ILE A 7 5.071 -5.819 -7.282 1.00 30.31 H new ATOM 0 HD12 ILE A 7 3.525 -6.602 -7.689 1.00 30.31 H new ATOM 0 HD13 ILE A 7 4.360 -5.597 -8.898 1.00 30.31 H new ATOM 150 N THR A 8 0.140 -3.302 -10.444 1.00 4.32 N ATOM 151 CA THR A 8 -1.089 -3.515 -11.196 1.00 55.21 C ATOM 152 C THR A 8 -0.804 -4.167 -12.544 1.00 45.20 C ATOM 153 O THR A 8 -1.618 -4.933 -13.061 1.00 24.04 O ATOM 154 CB THR A 8 -1.842 -2.191 -11.428 1.00 75.23 C ATOM 155 OG1 THR A 8 -1.164 -1.408 -12.416 1.00 64.24 O ATOM 156 CG2 THR A 8 -1.955 -1.398 -10.135 1.00 23.41 C ATOM 0 H THR A 8 0.212 -2.384 -10.006 1.00 4.32 H new ATOM 0 HA THR A 8 -1.713 -4.180 -10.599 1.00 55.21 H new ATOM 0 HB THR A 8 -2.846 -2.427 -11.779 1.00 75.23 H new ATOM 0 HG1 THR A 8 -0.706 -0.658 -11.982 1.00 64.24 H new ATOM 0 HG21 THR A 8 -2.490 -0.468 -10.324 1.00 23.41 H new ATOM 0 HG22 THR A 8 -2.498 -1.985 -9.394 1.00 23.41 H new ATOM 0 HG23 THR A 8 -0.957 -1.172 -9.758 1.00 23.41 H new ATOM 164 N THR A 9 0.359 -3.859 -13.111 1.00 2.15 N ATOM 165 CA THR A 9 0.753 -4.415 -14.399 1.00 55.31 C ATOM 166 C THR A 9 0.707 -5.938 -14.378 1.00 24.35 C ATOM 167 O THR A 9 -0.080 -6.555 -15.096 1.00 65.30 O ATOM 168 CB THR A 9 2.169 -3.960 -14.798 1.00 40.02 C ATOM 169 OG1 THR A 9 3.110 -4.347 -13.791 1.00 30.23 O ATOM 170 CG2 THR A 9 2.219 -2.452 -14.993 1.00 35.01 C ATOM 0 H THR A 9 1.044 -3.227 -12.697 1.00 2.15 H new ATOM 0 HA THR A 9 0.040 -4.043 -15.135 1.00 55.31 H new ATOM 0 HB THR A 9 2.428 -4.441 -15.741 1.00 40.02 H new ATOM 0 HG1 THR A 9 3.299 -3.582 -13.209 1.00 30.23 H new ATOM 0 HG21 THR A 9 3.229 -2.155 -15.274 1.00 35.01 H new ATOM 0 HG22 THR A 9 1.523 -2.164 -15.781 1.00 35.01 H new ATOM 0 HG23 THR A 9 1.940 -1.955 -14.064 1.00 35.01 H new ATOM 178 N ILE A 10 1.555 -6.539 -13.549 1.00 41.13 N ATOM 179 CA ILE A 10 1.610 -7.991 -13.434 1.00 12.14 C ATOM 180 C ILE A 10 0.476 -8.516 -12.559 1.00 42.22 C ATOM 181 O ILE A 10 0.074 -9.674 -12.675 1.00 12.05 O ATOM 182 CB ILE A 10 2.955 -8.459 -12.847 1.00 13.43 C ATOM 183 CG1 ILE A 10 2.977 -8.245 -11.332 1.00 13.02 C ATOM 184 CG2 ILE A 10 4.107 -7.718 -13.508 1.00 65.43 C ATOM 185 CD1 ILE A 10 3.351 -6.837 -10.926 1.00 5.15 C ATOM 0 H ILE A 10 2.213 -6.043 -12.948 1.00 41.13 H new ATOM 0 HA ILE A 10 1.504 -8.392 -14.442 1.00 12.14 H new ATOM 0 HB ILE A 10 3.071 -9.524 -13.047 1.00 13.43 H new ATOM 0 HG12 ILE A 10 1.994 -8.483 -10.925 1.00 13.02 H new ATOM 0 HG13 ILE A 10 3.684 -8.943 -10.885 1.00 13.02 H new ATOM 0 HG21 ILE A 10 5.051 -8.059 -13.083 1.00 65.43 H new ATOM 0 HG22 ILE A 10 4.099 -7.915 -14.580 1.00 65.43 H new ATOM 0 HG23 ILE A 10 3.998 -6.647 -13.336 1.00 65.43 H new ATOM 0 HD11 ILE A 10 3.346 -6.758 -9.839 1.00 5.15 H new ATOM 0 HD12 ILE A 10 4.347 -6.602 -11.303 1.00 5.15 H new ATOM 0 HD13 ILE A 10 2.630 -6.134 -11.344 1.00 5.15 H new ATOM 197 N HIS A 11 -0.037 -7.656 -11.685 1.00 43.41 N ATOM 198 CA HIS A 11 -1.127 -8.032 -10.792 1.00 3.31 C ATOM 199 C HIS A 11 -2.304 -8.598 -11.580 1.00 12.40 C ATOM 200 O HIS A 11 -3.145 -9.310 -11.033 1.00 4.15 O ATOM 201 CB HIS A 11 -1.581 -6.825 -9.971 1.00 3.44 C ATOM 202 CG HIS A 11 -2.642 -7.149 -8.965 1.00 30.31 C ATOM 203 ND1 HIS A 11 -2.649 -8.314 -8.227 1.00 64.33 N ATOM 204 CD2 HIS A 11 -3.735 -6.453 -8.575 1.00 52.31 C ATOM 205 CE1 HIS A 11 -3.701 -8.321 -7.429 1.00 22.15 C ATOM 206 NE2 HIS A 11 -4.376 -7.202 -7.620 1.00 34.42 N ATOM 0 H HIS A 11 0.285 -6.694 -11.576 1.00 43.41 H new ATOM 0 HA HIS A 11 -0.760 -8.804 -10.116 1.00 3.31 H new ATOM 0 HB2 HIS A 11 -0.719 -6.403 -9.454 1.00 3.44 H new ATOM 0 HB3 HIS A 11 -1.956 -6.056 -10.647 1.00 3.44 H new ATOM 0 HD2 HIS A 11 -4.045 -5.487 -8.946 1.00 52.31 H new ATOM 0 HE1 HIS A 11 -3.965 -9.108 -6.738 1.00 22.15 H new ATOM 0 HE2 HIS A 11 -5.234 -6.937 -7.136 1.00 34.42 H new ATOM 214 N ASN A 12 -2.358 -8.275 -12.868 1.00 41.41 N ATOM 215 CA ASN A 12 -3.433 -8.750 -13.731 1.00 52.10 C ATOM 216 C ASN A 12 -3.253 -10.229 -14.061 1.00 3.50 C ATOM 217 O ASN A 12 -4.198 -10.905 -14.469 1.00 41.10 O ATOM 218 CB ASN A 12 -3.480 -7.930 -15.022 1.00 4.21 C ATOM 219 CG ASN A 12 -4.488 -6.799 -14.953 1.00 31.33 C ATOM 220 OD1 ASN A 12 -5.318 -6.637 -15.847 1.00 71.34 O ATOM 221 ND2 ASN A 12 -4.420 -6.011 -13.887 1.00 12.55 N ATOM 0 H ASN A 12 -1.670 -7.686 -13.337 1.00 41.41 H new ATOM 0 HA ASN A 12 -4.375 -8.627 -13.196 1.00 52.10 H new ATOM 0 HB2 ASN A 12 -2.491 -7.519 -15.224 1.00 4.21 H new ATOM 0 HB3 ASN A 12 -3.730 -8.585 -15.856 1.00 4.21 H new ATOM 0 HD21 ASN A 12 -5.073 -5.234 -13.785 1.00 12.55 H new ATOM 0 HD22 ASN A 12 -3.715 -6.183 -13.170 1.00 12.55 H new ATOM 228 N LEU A 13 -2.034 -10.724 -13.881 1.00 65.42 N ATOM 229 CA LEU A 13 -1.728 -12.124 -14.159 1.00 11.41 C ATOM 230 C LEU A 13 -1.274 -12.843 -12.893 1.00 63.31 C ATOM 231 O LEU A 13 -1.339 -14.070 -12.806 1.00 51.32 O ATOM 232 CB LEU A 13 -0.645 -12.226 -15.234 1.00 40.02 C ATOM 233 CG LEU A 13 0.086 -13.566 -15.325 1.00 72.14 C ATOM 234 CD1 LEU A 13 -0.872 -14.669 -15.748 1.00 54.20 C ATOM 235 CD2 LEU A 13 1.254 -13.471 -16.296 1.00 23.44 C ATOM 0 H LEU A 13 -1.241 -10.178 -13.544 1.00 65.42 H new ATOM 0 HA LEU A 13 -2.637 -12.604 -14.522 1.00 11.41 H new ATOM 0 HB2 LEU A 13 -1.101 -12.017 -16.202 1.00 40.02 H new ATOM 0 HB3 LEU A 13 0.093 -11.444 -15.054 1.00 40.02 H new ATOM 0 HG LEU A 13 0.478 -13.812 -14.338 1.00 72.14 H new ATOM 0 HD11 LEU A 13 -0.334 -15.615 -15.807 1.00 54.20 H new ATOM 0 HD12 LEU A 13 -1.675 -14.754 -15.016 1.00 54.20 H new ATOM 0 HD13 LEU A 13 -1.294 -14.430 -16.724 1.00 54.20 H new ATOM 0 HD21 LEU A 13 1.763 -14.434 -16.348 1.00 23.44 H new ATOM 0 HD22 LEU A 13 0.884 -13.202 -17.285 1.00 23.44 H new ATOM 0 HD23 LEU A 13 1.953 -12.709 -15.951 1.00 23.44 H new ATOM 247 N PHE A 14 -0.815 -12.072 -11.913 1.00 21.43 N ATOM 248 CA PHE A 14 -0.351 -12.636 -10.650 1.00 63.24 C ATOM 249 C PHE A 14 -1.529 -13.062 -9.779 1.00 2.20 C ATOM 250 O PHE A 14 -1.422 -13.998 -8.987 1.00 11.14 O ATOM 251 CB PHE A 14 0.512 -11.620 -9.900 1.00 42.51 C ATOM 252 CG PHE A 14 1.981 -11.928 -9.949 1.00 43.14 C ATOM 253 CD1 PHE A 14 2.547 -12.816 -9.049 1.00 72.52 C ATOM 254 CD2 PHE A 14 2.797 -11.329 -10.896 1.00 10.43 C ATOM 255 CE1 PHE A 14 3.898 -13.103 -9.092 1.00 44.21 C ATOM 256 CE2 PHE A 14 4.149 -11.611 -10.944 1.00 30.43 C ATOM 257 CZ PHE A 14 4.701 -12.498 -10.040 1.00 74.50 C ATOM 0 H PHE A 14 -0.754 -11.055 -11.969 1.00 21.43 H new ATOM 0 HA PHE A 14 0.250 -13.518 -10.873 1.00 63.24 H new ATOM 0 HB2 PHE A 14 0.342 -10.630 -10.322 1.00 42.51 H new ATOM 0 HB3 PHE A 14 0.192 -11.582 -8.859 1.00 42.51 H new ATOM 0 HD1 PHE A 14 1.925 -13.290 -8.304 1.00 72.52 H new ATOM 0 HD2 PHE A 14 2.371 -10.634 -11.604 1.00 10.43 H new ATOM 0 HE1 PHE A 14 4.326 -13.799 -8.386 1.00 44.21 H new ATOM 0 HE2 PHE A 14 4.774 -11.138 -11.688 1.00 30.43 H new ATOM 0 HZ PHE A 14 5.758 -12.718 -10.074 1.00 74.50 H new ATOM 267 N ARG A 15 -2.651 -12.367 -9.931 1.00 53.24 N ATOM 268 CA ARG A 15 -3.849 -12.671 -9.158 1.00 11.22 C ATOM 269 C ARG A 15 -4.335 -14.089 -9.442 1.00 63.13 C ATOM 270 O ARG A 15 -4.972 -14.720 -8.599 1.00 1.14 O ATOM 271 CB ARG A 15 -4.958 -11.667 -9.479 1.00 3.33 C ATOM 272 CG ARG A 15 -5.435 -11.727 -10.920 1.00 75.03 C ATOM 273 CD ARG A 15 -6.615 -12.674 -11.077 1.00 62.12 C ATOM 274 NE ARG A 15 -7.886 -11.959 -11.146 1.00 51.52 N ATOM 275 CZ ARG A 15 -9.068 -12.563 -11.190 1.00 52.10 C ATOM 276 NH1 ARG A 15 -9.141 -13.887 -11.172 1.00 3.43 N ATOM 277 NH2 ARG A 15 -10.181 -11.843 -11.252 1.00 0.31 N ATOM 0 H ARG A 15 -2.756 -11.589 -10.583 1.00 53.24 H new ATOM 0 HA ARG A 15 -3.596 -12.597 -8.100 1.00 11.22 H new ATOM 0 HB2 ARG A 15 -5.805 -11.850 -8.817 1.00 3.33 H new ATOM 0 HB3 ARG A 15 -4.598 -10.660 -9.266 1.00 3.33 H new ATOM 0 HG2 ARG A 15 -5.721 -10.729 -11.252 1.00 75.03 H new ATOM 0 HG3 ARG A 15 -4.617 -12.054 -11.562 1.00 75.03 H new ATOM 0 HD2 ARG A 15 -6.484 -13.269 -11.981 1.00 62.12 H new ATOM 0 HD3 ARG A 15 -6.636 -13.369 -10.238 1.00 62.12 H new ATOM 0 HE ARG A 15 -7.865 -10.939 -11.161 1.00 51.52 H new ATOM 0 HH11 ARG A 15 -8.288 -14.444 -11.124 1.00 3.43 H new ATOM 0 HH12 ARG A 15 -10.050 -14.348 -11.206 1.00 3.43 H new ATOM 0 HH21 ARG A 15 -10.129 -10.824 -11.266 1.00 0.31 H new ATOM 0 HH22 ARG A 15 -11.088 -12.308 -11.286 1.00 0.31 H new ATOM 291 N LYS A 16 -4.030 -14.585 -10.637 1.00 3.23 N ATOM 292 CA LYS A 16 -4.434 -15.928 -11.034 1.00 25.41 C ATOM 293 C LYS A 16 -3.733 -16.981 -10.181 1.00 35.42 C ATOM 294 O LYS A 16 -4.244 -18.088 -9.999 1.00 42.33 O ATOM 295 CB LYS A 16 -4.117 -16.162 -12.513 1.00 31.12 C ATOM 296 CG LYS A 16 -4.690 -17.458 -13.060 1.00 25.21 C ATOM 297 CD LYS A 16 -3.764 -18.086 -14.088 1.00 70.43 C ATOM 298 CE LYS A 16 -4.426 -18.173 -15.455 1.00 11.31 C ATOM 299 NZ LYS A 16 -5.129 -19.471 -15.650 1.00 24.21 N ATOM 0 H LYS A 16 -3.504 -14.076 -11.347 1.00 3.23 H new ATOM 0 HA LYS A 16 -5.509 -16.017 -10.880 1.00 25.41 H new ATOM 0 HB2 LYS A 16 -4.507 -15.328 -13.096 1.00 31.12 H new ATOM 0 HB3 LYS A 16 -3.035 -16.167 -12.648 1.00 31.12 H new ATOM 0 HG2 LYS A 16 -4.855 -18.158 -12.241 1.00 25.21 H new ATOM 0 HG3 LYS A 16 -5.662 -17.264 -13.514 1.00 25.21 H new ATOM 0 HD2 LYS A 16 -2.849 -17.498 -14.162 1.00 70.43 H new ATOM 0 HD3 LYS A 16 -3.476 -19.084 -13.758 1.00 70.43 H new ATOM 0 HE2 LYS A 16 -5.137 -17.355 -15.567 1.00 11.31 H new ATOM 0 HE3 LYS A 16 -3.672 -18.048 -16.232 1.00 11.31 H new ATOM 0 HZ1 LYS A 16 -5.567 -19.491 -16.593 1.00 24.21 H new ATOM 0 HZ2 LYS A 16 -4.446 -20.251 -15.569 1.00 24.21 H new ATOM 0 HZ3 LYS A 16 -5.866 -19.579 -14.924 1.00 24.21 H new ATOM 313 N LEU A 17 -2.564 -16.631 -9.658 1.00 44.42 N ATOM 314 CA LEU A 17 -1.794 -17.545 -8.822 1.00 61.32 C ATOM 315 C LEU A 17 -2.243 -17.461 -7.367 1.00 22.42 C ATOM 316 O LEU A 17 -2.225 -18.456 -6.641 1.00 70.33 O ATOM 317 CB LEU A 17 -0.301 -17.229 -8.926 1.00 40.04 C ATOM 318 CG LEU A 17 0.283 -17.204 -10.339 1.00 52.24 C ATOM 319 CD1 LEU A 17 1.542 -16.351 -10.382 1.00 35.41 C ATOM 320 CD2 LEU A 17 0.577 -18.617 -10.820 1.00 62.31 C ATOM 0 H LEU A 17 -2.128 -15.720 -9.798 1.00 44.42 H new ATOM 0 HA LEU A 17 -1.970 -18.560 -9.179 1.00 61.32 H new ATOM 0 HB2 LEU A 17 -0.122 -16.258 -8.463 1.00 40.04 H new ATOM 0 HB3 LEU A 17 0.248 -17.967 -8.341 1.00 40.04 H new ATOM 0 HG LEU A 17 -0.454 -16.760 -11.008 1.00 52.24 H new ATOM 0 HD11 LEU A 17 1.943 -16.345 -11.395 1.00 35.41 H new ATOM 0 HD12 LEU A 17 1.301 -15.331 -10.081 1.00 35.41 H new ATOM 0 HD13 LEU A 17 2.285 -16.764 -9.700 1.00 35.41 H new ATOM 0 HD21 LEU A 17 0.992 -18.580 -11.827 1.00 62.31 H new ATOM 0 HD22 LEU A 17 1.295 -19.088 -10.149 1.00 62.31 H new ATOM 0 HD23 LEU A 17 -0.345 -19.198 -10.829 1.00 62.31 H new ATOM 332 N THR A 18 -2.648 -16.267 -6.946 1.00 24.14 N ATOM 333 CA THR A 18 -3.102 -16.053 -5.578 1.00 15.13 C ATOM 334 C THR A 18 -4.368 -16.852 -5.287 1.00 63.24 C ATOM 335 O THR A 18 -4.576 -17.319 -4.167 1.00 64.52 O ATOM 336 CB THR A 18 -3.377 -14.562 -5.304 1.00 25.13 C ATOM 337 OG1 THR A 18 -4.456 -14.103 -6.126 1.00 24.34 O ATOM 338 CG2 THR A 18 -2.135 -13.725 -5.574 1.00 33.23 C ATOM 0 H THR A 18 -2.671 -15.433 -7.533 1.00 24.14 H new ATOM 0 HA THR A 18 -2.301 -16.394 -4.923 1.00 15.13 H new ATOM 0 HB THR A 18 -3.649 -14.452 -4.254 1.00 25.13 H new ATOM 0 HG1 THR A 18 -4.511 -14.657 -6.933 1.00 24.34 H new ATOM 0 HG21 THR A 18 -2.353 -12.676 -5.374 1.00 33.23 H new ATOM 0 HG22 THR A 18 -1.324 -14.057 -4.926 1.00 33.23 H new ATOM 0 HG23 THR A 18 -1.837 -13.841 -6.616 1.00 33.23 H new ATOM 346 N HIS A 19 -5.211 -17.007 -6.304 1.00 3.24 N ATOM 347 CA HIS A 19 -6.456 -17.752 -6.157 1.00 51.31 C ATOM 348 C HIS A 19 -6.189 -19.158 -5.629 1.00 71.13 C ATOM 349 O HIS A 19 -6.959 -19.687 -4.828 1.00 34.31 O ATOM 350 CB HIS A 19 -7.190 -17.828 -7.496 1.00 40.23 C ATOM 351 CG HIS A 19 -8.681 -17.867 -7.361 1.00 11.22 C ATOM 352 ND1 HIS A 19 -9.402 -16.897 -6.697 1.00 11.20 N ATOM 353 CD2 HIS A 19 -9.588 -18.766 -7.810 1.00 44.11 C ATOM 354 CE1 HIS A 19 -10.687 -17.199 -6.742 1.00 54.53 C ATOM 355 NE2 HIS A 19 -10.827 -18.328 -7.413 1.00 21.04 N ATOM 0 H HIS A 19 -5.054 -16.627 -7.237 1.00 3.24 H new ATOM 0 HA HIS A 19 -7.083 -17.226 -5.437 1.00 51.31 H new ATOM 0 HB2 HIS A 19 -6.911 -16.967 -8.103 1.00 40.23 H new ATOM 0 HB3 HIS A 19 -6.859 -18.717 -8.032 1.00 40.23 H new ATOM 0 HD2 HIS A 19 -9.376 -19.661 -8.375 1.00 44.11 H new ATOM 0 HE1 HIS A 19 -11.487 -16.621 -6.304 1.00 54.53 H new ATOM 0 HE2 HIS A 19 -11.712 -18.798 -7.605 1.00 21.04 H new ATOM 363 N ARG A 20 -5.094 -19.758 -6.085 1.00 0.25 N ATOM 364 CA ARG A 20 -4.727 -21.103 -5.660 1.00 20.24 C ATOM 365 C ARG A 20 -3.574 -21.062 -4.661 1.00 63.53 C ATOM 366 O ARG A 20 -3.189 -22.088 -4.098 1.00 70.44 O ATOM 367 CB ARG A 20 -4.338 -21.955 -6.870 1.00 14.05 C ATOM 368 CG ARG A 20 -3.150 -21.408 -7.643 1.00 51.32 C ATOM 369 CD ARG A 20 -1.846 -22.036 -7.179 1.00 23.42 C ATOM 370 NE ARG A 20 -1.588 -23.313 -7.839 1.00 63.14 N ATOM 371 CZ ARG A 20 -0.631 -24.155 -7.464 1.00 13.13 C ATOM 372 NH1 ARG A 20 0.153 -23.857 -6.437 1.00 42.22 N ATOM 373 NH2 ARG A 20 -0.458 -25.298 -8.115 1.00 54.11 N ATOM 0 H ARG A 20 -4.446 -19.334 -6.749 1.00 0.25 H new ATOM 0 HA ARG A 20 -5.592 -21.551 -5.172 1.00 20.24 H new ATOM 0 HB2 ARG A 20 -4.107 -22.966 -6.533 1.00 14.05 H new ATOM 0 HB3 ARG A 20 -5.194 -22.030 -7.541 1.00 14.05 H new ATOM 0 HG2 ARG A 20 -3.288 -21.599 -8.707 1.00 51.32 H new ATOM 0 HG3 ARG A 20 -3.099 -20.327 -7.517 1.00 51.32 H new ATOM 0 HD2 ARG A 20 -1.022 -21.351 -7.380 1.00 23.42 H new ATOM 0 HD3 ARG A 20 -1.880 -22.186 -6.100 1.00 23.42 H new ATOM 0 HE ARG A 20 -2.175 -23.573 -8.632 1.00 63.14 H new ATOM 0 HH11 ARG A 20 0.022 -22.980 -5.933 1.00 42.22 H new ATOM 0 HH12 ARG A 20 0.887 -24.505 -6.151 1.00 42.22 H new ATOM 0 HH21 ARG A 20 -1.060 -25.531 -8.905 1.00 54.11 H new ATOM 0 HH22 ARG A 20 0.277 -25.943 -7.826 1.00 54.11 H new ATOM 387 N LEU A 21 -3.026 -19.872 -4.447 1.00 4.51 N ATOM 388 CA LEU A 21 -1.916 -19.696 -3.517 1.00 25.42 C ATOM 389 C LEU A 21 -2.380 -19.008 -2.237 1.00 74.05 C ATOM 390 O LEU A 21 -2.542 -19.649 -1.199 1.00 12.13 O ATOM 391 CB LEU A 21 -0.799 -18.881 -4.172 1.00 14.23 C ATOM 392 CG LEU A 21 0.024 -19.605 -5.237 1.00 44.22 C ATOM 393 CD1 LEU A 21 0.991 -18.643 -5.910 1.00 2.44 C ATOM 394 CD2 LEU A 21 0.776 -20.778 -4.625 1.00 11.34 C ATOM 0 H LEU A 21 -3.332 -19.014 -4.905 1.00 4.51 H new ATOM 0 HA LEU A 21 -1.533 -20.683 -3.258 1.00 25.42 H new ATOM 0 HB2 LEU A 21 -1.242 -17.994 -4.625 1.00 14.23 H new ATOM 0 HB3 LEU A 21 -0.122 -18.536 -3.390 1.00 14.23 H new ATOM 0 HG LEU A 21 -0.658 -19.992 -5.994 1.00 44.22 H new ATOM 0 HD11 LEU A 21 1.568 -19.176 -6.665 1.00 2.44 H new ATOM 0 HD12 LEU A 21 0.431 -17.837 -6.384 1.00 2.44 H new ATOM 0 HD13 LEU A 21 1.667 -18.226 -5.164 1.00 2.44 H new ATOM 0 HD21 LEU A 21 1.356 -21.281 -5.398 1.00 11.34 H new ATOM 0 HD22 LEU A 21 1.447 -20.414 -3.847 1.00 11.34 H new ATOM 0 HD23 LEU A 21 0.064 -21.480 -4.191 1.00 11.34 H new ATOM 406 N PHE A 22 -2.596 -17.699 -2.321 1.00 24.34 N ATOM 407 CA PHE A 22 -3.044 -16.924 -1.170 1.00 5.41 C ATOM 408 C PHE A 22 -4.278 -17.556 -0.535 1.00 31.55 C ATOM 409 O PHE A 22 -4.477 -17.475 0.678 1.00 45.33 O ATOM 410 CB PHE A 22 -3.352 -15.484 -1.587 1.00 61.21 C ATOM 411 CG PHE A 22 -2.137 -14.604 -1.646 1.00 4.43 C ATOM 412 CD1 PHE A 22 -1.038 -14.966 -2.408 1.00 71.34 C ATOM 413 CD2 PHE A 22 -2.093 -13.413 -0.938 1.00 42.15 C ATOM 414 CE1 PHE A 22 0.082 -14.158 -2.463 1.00 73.12 C ATOM 415 CE2 PHE A 22 -0.976 -12.600 -0.990 1.00 22.42 C ATOM 416 CZ PHE A 22 0.112 -12.973 -1.754 1.00 65.11 C ATOM 0 H PHE A 22 -2.468 -17.153 -3.173 1.00 24.34 H new ATOM 0 HA PHE A 22 -2.241 -16.918 -0.433 1.00 5.41 H new ATOM 0 HB2 PHE A 22 -3.832 -15.492 -2.565 1.00 61.21 H new ATOM 0 HB3 PHE A 22 -4.067 -15.056 -0.884 1.00 61.21 H new ATOM 0 HD1 PHE A 22 -1.057 -15.891 -2.966 1.00 71.34 H new ATOM 0 HD2 PHE A 22 -2.941 -13.117 -0.339 1.00 42.15 H new ATOM 0 HE1 PHE A 22 0.933 -14.453 -3.060 1.00 73.12 H new ATOM 0 HE2 PHE A 22 -0.954 -11.674 -0.434 1.00 22.42 H new ATOM 0 HZ PHE A 22 0.985 -12.339 -1.797 1.00 65.11 H new ATOM 426 N ARG A 23 -5.105 -18.187 -1.362 1.00 41.24 N ATOM 427 CA ARG A 23 -6.321 -18.832 -0.883 1.00 31.11 C ATOM 428 C ARG A 23 -6.232 -20.347 -1.043 1.00 54.05 C ATOM 429 O ARG A 23 -7.249 -21.027 -1.185 1.00 10.35 O ATOM 430 CB ARG A 23 -7.539 -18.299 -1.639 1.00 52.14 C ATOM 431 CG ARG A 23 -7.554 -16.786 -1.781 1.00 45.42 C ATOM 432 CD ARG A 23 -7.705 -16.101 -0.432 1.00 23.13 C ATOM 433 NE ARG A 23 -8.259 -14.756 -0.559 1.00 44.24 N ATOM 434 CZ ARG A 23 -8.438 -13.934 0.469 1.00 65.12 C ATOM 435 NH1 ARG A 23 -8.108 -14.318 1.694 1.00 24.41 N ATOM 436 NH2 ARG A 23 -8.947 -12.725 0.272 1.00 11.24 N ATOM 0 H ARG A 23 -4.955 -18.265 -2.368 1.00 41.24 H new ATOM 0 HA ARG A 23 -6.431 -18.602 0.177 1.00 31.11 H new ATOM 0 HB2 ARG A 23 -7.565 -18.749 -2.632 1.00 52.14 H new ATOM 0 HB3 ARG A 23 -8.444 -18.616 -1.121 1.00 52.14 H new ATOM 0 HG2 ARG A 23 -6.631 -16.455 -2.257 1.00 45.42 H new ATOM 0 HG3 ARG A 23 -8.374 -16.489 -2.435 1.00 45.42 H new ATOM 0 HD2 ARG A 23 -8.352 -16.700 0.208 1.00 23.13 H new ATOM 0 HD3 ARG A 23 -6.733 -16.048 0.058 1.00 23.13 H new ATOM 0 HE ARG A 23 -8.523 -14.430 -1.489 1.00 44.24 H new ATOM 0 HH11 ARG A 23 -7.716 -15.247 1.849 1.00 24.41 H new ATOM 0 HH12 ARG A 23 -8.246 -13.685 2.482 1.00 24.41 H new ATOM 0 HH21 ARG A 23 -9.201 -12.426 -0.669 1.00 11.24 H new ATOM 0 HH22 ARG A 23 -9.084 -12.094 1.062 1.00 11.24 H new ATOM 450 N ARG A 24 -5.010 -20.869 -1.022 1.00 12.55 N ATOM 451 CA ARG A 24 -4.789 -22.302 -1.166 1.00 64.24 C ATOM 452 C ARG A 24 -5.631 -23.087 -0.165 1.00 55.50 C ATOM 453 O ARG A 24 -6.707 -23.584 -0.499 1.00 51.41 O ATOM 454 CB ARG A 24 -3.308 -22.633 -0.973 1.00 23.15 C ATOM 455 CG ARG A 24 -2.747 -22.158 0.358 1.00 63.31 C ATOM 456 CD ARG A 24 -2.955 -23.194 1.452 1.00 61.12 C ATOM 457 NE ARG A 24 -3.504 -22.602 2.669 1.00 72.14 N ATOM 458 CZ ARG A 24 -4.046 -23.313 3.652 1.00 41.43 C ATOM 459 NH1 ARG A 24 -4.110 -24.634 3.562 1.00 51.23 N ATOM 460 NH2 ARG A 24 -4.524 -22.701 4.728 1.00 74.32 N ATOM 0 H ARG A 24 -4.158 -20.320 -0.907 1.00 12.55 H new ATOM 0 HA ARG A 24 -5.091 -22.591 -2.173 1.00 64.24 H new ATOM 0 HB2 ARG A 24 -3.172 -23.712 -1.051 1.00 23.15 H new ATOM 0 HB3 ARG A 24 -2.735 -22.180 -1.782 1.00 23.15 H new ATOM 0 HG2 ARG A 24 -1.683 -21.948 0.251 1.00 63.31 H new ATOM 0 HG3 ARG A 24 -3.229 -21.223 0.644 1.00 63.31 H new ATOM 0 HD2 ARG A 24 -3.628 -23.972 1.092 1.00 61.12 H new ATOM 0 HD3 ARG A 24 -2.004 -23.676 1.680 1.00 61.12 H new ATOM 0 HE ARG A 24 -3.469 -21.588 2.770 1.00 72.14 H new ATOM 0 HH11 ARG A 24 -3.743 -25.107 2.737 1.00 51.23 H new ATOM 0 HH12 ARG A 24 -4.527 -25.177 4.318 1.00 51.23 H new ATOM 0 HH21 ARG A 24 -4.475 -21.685 4.801 1.00 74.32 H new ATOM 0 HH22 ARG A 24 -4.940 -23.247 5.483 1.00 74.32 H new