USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0.0616 X(o=0.062,f=0) USER MOD Single : A 80 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 90 ASN : amide:sc= 0.746 K(o=0.75,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.402 X(o=-0.4,f=-0.044) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0.0741 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0484 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.305 F(o=-1.2,f=0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -6.198 -8.733 -30.831 1.00 11.00 N ATOM 2 CA MET A 65 -5.721 -7.370 -31.064 1.00 43.05 C ATOM 3 C MET A 65 -6.508 -6.437 -30.175 1.00 43.44 C ATOM 4 O MET A 65 -7.717 -6.295 -30.351 1.00 33.24 O ATOM 5 CB MET A 65 -5.945 -6.939 -32.524 1.00 5.43 C ATOM 6 CG MET A 65 -5.311 -7.828 -33.574 1.00 12.32 C ATOM 7 SD MET A 65 -5.711 -7.290 -35.252 1.00 24.52 S ATOM 8 CE MET A 65 -4.856 -8.542 -36.214 1.00 33.21 C ATOM 0 HA MET A 65 -4.653 -7.334 -30.848 1.00 43.05 H new ATOM 0 HB2 MET A 65 -7.018 -6.895 -32.711 1.00 5.43 H new ATOM 0 HB3 MET A 65 -5.558 -5.927 -32.649 1.00 5.43 H new ATOM 0 HG2 MET A 65 -4.229 -7.829 -33.442 1.00 12.32 H new ATOM 0 HG3 MET A 65 -5.650 -8.854 -33.432 1.00 12.32 H new ATOM 0 HE1 MET A 65 -5.006 -8.350 -37.276 1.00 33.21 H new ATOM 0 HE2 MET A 65 -3.790 -8.511 -35.987 1.00 33.21 H new ATOM 0 HE3 MET A 65 -5.252 -9.526 -35.964 1.00 33.21 H new ATOM 18 N SER A 66 -5.857 -5.826 -29.228 1.00 41.20 N ATOM 19 CA SER A 66 -6.509 -4.908 -28.334 1.00 41.41 C ATOM 20 C SER A 66 -6.753 -3.570 -29.042 1.00 32.11 C ATOM 21 O SER A 66 -5.901 -3.098 -29.808 1.00 51.22 O ATOM 22 CB SER A 66 -5.648 -4.738 -27.092 1.00 63.51 C ATOM 23 OG SER A 66 -5.366 -6.015 -26.527 1.00 71.32 O ATOM 0 H SER A 66 -4.860 -5.949 -29.052 1.00 41.20 H new ATOM 0 HA SER A 66 -7.481 -5.299 -28.033 1.00 41.41 H new ATOM 0 HB2 SER A 66 -4.719 -4.229 -27.348 1.00 63.51 H new ATOM 0 HB3 SER A 66 -6.163 -4.112 -26.363 1.00 63.51 H new ATOM 0 HG SER A 66 -4.810 -5.904 -25.728 1.00 71.32 H new ATOM 29 N GLY A 67 -7.915 -2.995 -28.820 1.00 63.05 N ATOM 30 CA GLY A 67 -8.261 -1.755 -29.456 1.00 35.24 C ATOM 31 C GLY A 67 -8.948 -0.818 -28.504 1.00 20.42 C ATOM 32 O GLY A 67 -9.837 -0.062 -28.891 1.00 74.31 O ATOM 0 H GLY A 67 -8.633 -3.372 -28.202 1.00 63.05 H new ATOM 0 HA2 GLY A 67 -7.360 -1.282 -29.846 1.00 35.24 H new ATOM 0 HA3 GLY A 67 -8.912 -1.952 -30.308 1.00 35.24 H new ATOM 36 N SER A 68 -8.543 -0.866 -27.267 1.00 23.41 N ATOM 37 CA SER A 68 -9.107 -0.037 -26.241 1.00 5.14 C ATOM 38 C SER A 68 -7.996 0.515 -25.361 1.00 2.43 C ATOM 39 O SER A 68 -7.490 -0.175 -24.473 1.00 74.30 O ATOM 40 CB SER A 68 -10.120 -0.832 -25.408 1.00 1.22 C ATOM 41 OG SER A 68 -11.217 -1.280 -26.202 1.00 61.31 O ATOM 0 H SER A 68 -7.804 -1.488 -26.939 1.00 23.41 H new ATOM 0 HA SER A 68 -9.634 0.798 -26.704 1.00 5.14 H new ATOM 0 HB2 SER A 68 -9.625 -1.690 -24.954 1.00 1.22 H new ATOM 0 HB3 SER A 68 -10.490 -0.210 -24.593 1.00 1.22 H new ATOM 0 HG SER A 68 -11.843 -1.784 -25.641 1.00 61.31 H new ATOM 47 N GLY A 69 -7.602 1.741 -25.623 1.00 53.53 N ATOM 48 CA GLY A 69 -6.509 2.347 -24.898 1.00 25.23 C ATOM 49 C GLY A 69 -6.916 2.933 -23.561 1.00 50.12 C ATOM 50 O GLY A 69 -7.139 4.141 -23.441 1.00 35.53 O ATOM 0 H GLY A 69 -8.023 2.339 -26.334 1.00 53.53 H new ATOM 0 HA2 GLY A 69 -5.733 1.599 -24.736 1.00 25.23 H new ATOM 0 HA3 GLY A 69 -6.070 3.134 -25.511 1.00 25.23 H new ATOM 54 N ARG A 70 -7.035 2.085 -22.568 1.00 30.10 N ATOM 55 CA ARG A 70 -7.308 2.507 -21.211 1.00 24.31 C ATOM 56 C ARG A 70 -6.740 1.487 -20.239 1.00 63.12 C ATOM 57 O ARG A 70 -7.248 0.374 -20.120 1.00 63.11 O ATOM 58 CB ARG A 70 -8.820 2.839 -20.910 1.00 53.13 C ATOM 59 CG ARG A 70 -9.847 1.706 -21.054 1.00 42.21 C ATOM 60 CD ARG A 70 -10.124 1.327 -22.497 1.00 3.13 C ATOM 61 NE ARG A 70 -10.715 2.439 -23.281 1.00 43.41 N ATOM 62 CZ ARG A 70 -11.709 2.302 -24.189 1.00 22.14 C ATOM 63 NH1 ARG A 70 -12.419 1.176 -24.247 1.00 22.11 N ATOM 64 NH2 ARG A 70 -12.042 3.323 -24.963 1.00 2.31 N ATOM 0 H ARG A 70 -6.945 1.075 -22.677 1.00 30.10 H new ATOM 0 HA ARG A 70 -6.804 3.464 -21.075 1.00 24.31 H new ATOM 0 HB2 ARG A 70 -8.882 3.219 -19.890 1.00 53.13 H new ATOM 0 HB3 ARG A 70 -9.122 3.651 -21.572 1.00 53.13 H new ATOM 0 HG2 ARG A 70 -9.487 0.828 -20.518 1.00 42.21 H new ATOM 0 HG3 ARG A 70 -10.780 2.009 -20.579 1.00 42.21 H new ATOM 0 HD2 ARG A 70 -9.194 1.010 -22.969 1.00 3.13 H new ATOM 0 HD3 ARG A 70 -10.801 0.473 -22.520 1.00 3.13 H new ATOM 0 HE ARG A 70 -10.345 3.376 -23.124 1.00 43.41 H new ATOM 0 HH11 ARG A 70 -12.215 0.411 -23.604 1.00 22.11 H new ATOM 0 HH12 ARG A 70 -13.167 1.079 -24.934 1.00 22.11 H new ATOM 0 HH21 ARG A 70 -11.549 4.212 -24.875 1.00 2.31 H new ATOM 0 HH22 ARG A 70 -12.791 3.221 -25.648 1.00 2.31 H new ATOM 78 N GLY A 71 -5.644 1.845 -19.612 1.00 54.35 N ATOM 79 CA GLY A 71 -4.991 0.966 -18.657 1.00 2.35 C ATOM 80 C GLY A 71 -4.835 1.633 -17.311 1.00 23.11 C ATOM 81 O GLY A 71 -4.183 1.108 -16.395 1.00 61.04 O ATOM 0 H GLY A 71 -5.180 2.744 -19.744 1.00 54.35 H new ATOM 0 HA2 GLY A 71 -5.573 0.051 -18.546 1.00 2.35 H new ATOM 0 HA3 GLY A 71 -4.011 0.677 -19.037 1.00 2.35 H new ATOM 85 N ARG A 72 -5.423 2.790 -17.190 1.00 34.41 N ATOM 86 CA ARG A 72 -5.389 3.546 -15.974 1.00 21.13 C ATOM 87 C ARG A 72 -6.798 3.809 -15.507 1.00 74.22 C ATOM 88 O ARG A 72 -7.763 3.291 -16.095 1.00 72.02 O ATOM 89 CB ARG A 72 -4.628 4.859 -16.146 1.00 31.04 C ATOM 90 CG ARG A 72 -3.147 4.698 -16.395 1.00 42.13 C ATOM 91 CD ARG A 72 -2.449 6.040 -16.368 1.00 63.31 C ATOM 92 NE ARG A 72 -2.551 6.694 -15.049 1.00 45.01 N ATOM 93 CZ ARG A 72 -2.070 7.914 -14.762 1.00 5.01 C ATOM 94 NH1 ARG A 72 -1.471 8.634 -15.709 1.00 45.41 N ATOM 95 NH2 ARG A 72 -2.194 8.410 -13.538 1.00 65.44 N ATOM 0 H ARG A 72 -5.945 3.238 -17.943 1.00 34.41 H new ATOM 0 HA ARG A 72 -4.858 2.962 -15.222 1.00 21.13 H new ATOM 0 HB2 ARG A 72 -5.065 5.411 -16.978 1.00 31.04 H new ATOM 0 HB3 ARG A 72 -4.769 5.466 -15.251 1.00 31.04 H new ATOM 0 HG2 ARG A 72 -2.715 4.043 -15.638 1.00 42.13 H new ATOM 0 HG3 ARG A 72 -2.986 4.219 -17.361 1.00 42.13 H new ATOM 0 HD2 ARG A 72 -1.398 5.907 -16.625 1.00 63.31 H new ATOM 0 HD3 ARG A 72 -2.883 6.689 -17.128 1.00 63.31 H new ATOM 0 HE ARG A 72 -3.021 6.182 -14.302 1.00 45.01 H new ATOM 0 HH11 ARG A 72 -1.378 8.258 -16.653 1.00 45.41 H new ATOM 0 HH12 ARG A 72 -1.106 9.561 -15.490 1.00 45.41 H new ATOM 0 HH21 ARG A 72 -2.656 7.864 -12.811 1.00 65.44 H new ATOM 0 HH22 ARG A 72 -1.827 9.337 -13.324 1.00 65.44 H new ATOM 109 N GLY A 73 -6.929 4.611 -14.489 1.00 50.34 N ATOM 110 CA GLY A 73 -8.212 4.858 -13.918 1.00 75.54 C ATOM 111 C GLY A 73 -8.417 3.905 -12.792 1.00 25.53 C ATOM 112 O GLY A 73 -9.444 3.234 -12.698 1.00 23.10 O ATOM 0 H GLY A 73 -6.157 5.104 -14.040 1.00 50.34 H new ATOM 0 HA2 GLY A 73 -8.277 5.886 -13.561 1.00 75.54 H new ATOM 0 HA3 GLY A 73 -8.992 4.731 -14.669 1.00 75.54 H new ATOM 116 N ALA A 74 -7.436 3.847 -11.929 1.00 33.55 N ATOM 117 CA ALA A 74 -7.409 2.898 -10.876 1.00 53.23 C ATOM 118 C ALA A 74 -7.509 3.617 -9.575 1.00 13.01 C ATOM 119 O ALA A 74 -7.156 4.806 -9.479 1.00 13.32 O ATOM 120 CB ALA A 74 -6.139 2.076 -10.941 1.00 31.53 C ATOM 0 H ALA A 74 -6.629 4.471 -11.949 1.00 33.55 H new ATOM 0 HA ALA A 74 -8.253 2.215 -10.974 1.00 53.23 H new ATOM 0 HB1 ALA A 74 -6.132 1.352 -10.126 1.00 31.53 H new ATOM 0 HB2 ALA A 74 -6.094 1.550 -11.895 1.00 31.53 H new ATOM 0 HB3 ALA A 74 -5.275 2.734 -10.849 1.00 31.53 H new ATOM 126 N ILE A 75 -7.979 2.945 -8.595 1.00 44.33 N ATOM 127 CA ILE A 75 -8.181 3.531 -7.319 1.00 4.24 C ATOM 128 C ILE A 75 -7.036 3.106 -6.386 1.00 50.33 C ATOM 129 O ILE A 75 -6.337 2.111 -6.654 1.00 20.24 O ATOM 130 CB ILE A 75 -9.572 3.094 -6.737 1.00 24.11 C ATOM 131 CG1 ILE A 75 -10.706 3.399 -7.732 1.00 35.22 C ATOM 132 CG2 ILE A 75 -9.872 3.746 -5.394 1.00 40.51 C ATOM 133 CD1 ILE A 75 -10.841 4.861 -8.105 1.00 41.30 C ATOM 0 H ILE A 75 -8.239 1.960 -8.652 1.00 44.33 H new ATOM 0 HA ILE A 75 -8.183 4.617 -7.407 1.00 4.24 H new ATOM 0 HB ILE A 75 -9.515 2.017 -6.576 1.00 24.11 H new ATOM 0 HG12 ILE A 75 -10.540 2.820 -8.640 1.00 35.22 H new ATOM 0 HG13 ILE A 75 -11.649 3.058 -7.304 1.00 35.22 H new ATOM 0 HG21 ILE A 75 -10.845 3.410 -5.036 1.00 40.51 H new ATOM 0 HG22 ILE A 75 -9.104 3.465 -4.674 1.00 40.51 H new ATOM 0 HG23 ILE A 75 -9.882 4.830 -5.510 1.00 40.51 H new ATOM 0 HD11 ILE A 75 -11.664 4.982 -8.809 1.00 41.30 H new ATOM 0 HD12 ILE A 75 -11.041 5.448 -7.209 1.00 41.30 H new ATOM 0 HD13 ILE A 75 -9.915 5.206 -8.566 1.00 41.30 H new ATOM 145 N ASP A 76 -6.826 3.870 -5.339 1.00 10.00 N ATOM 146 CA ASP A 76 -5.816 3.576 -4.343 1.00 73.22 C ATOM 147 C ASP A 76 -6.292 2.471 -3.425 1.00 64.51 C ATOM 148 O ASP A 76 -7.432 2.494 -2.932 1.00 4.40 O ATOM 149 CB ASP A 76 -5.479 4.827 -3.523 1.00 2.25 C ATOM 150 CG ASP A 76 -4.501 4.559 -2.386 1.00 41.02 C ATOM 151 OD1 ASP A 76 -4.939 4.355 -1.243 1.00 72.12 O ATOM 152 OD2 ASP A 76 -3.265 4.569 -2.623 1.00 10.31 O ATOM 0 H ASP A 76 -7.355 4.721 -5.151 1.00 10.00 H new ATOM 0 HA ASP A 76 -4.914 3.247 -4.860 1.00 73.22 H new ATOM 0 HB2 ASP A 76 -5.057 5.583 -4.185 1.00 2.25 H new ATOM 0 HB3 ASP A 76 -6.399 5.241 -3.111 1.00 2.25 H new ATOM 157 N ARG A 77 -5.430 1.510 -3.231 1.00 43.21 N ATOM 158 CA ARG A 77 -5.641 0.367 -2.364 1.00 62.22 C ATOM 159 C ARG A 77 -4.392 -0.454 -2.469 1.00 74.35 C ATOM 160 O ARG A 77 -3.685 -0.704 -1.477 1.00 4.23 O ATOM 161 CB ARG A 77 -6.851 -0.492 -2.787 1.00 3.33 C ATOM 162 CG ARG A 77 -7.182 -1.580 -1.777 1.00 63.35 C ATOM 163 CD ARG A 77 -8.337 -2.452 -2.221 1.00 13.41 C ATOM 164 NE ARG A 77 -8.731 -3.394 -1.160 1.00 71.10 N ATOM 165 CZ ARG A 77 -9.682 -4.332 -1.269 1.00 45.43 C ATOM 166 NH1 ARG A 77 -10.276 -4.560 -2.435 1.00 72.31 N ATOM 167 NH2 ARG A 77 -10.021 -5.056 -0.214 1.00 32.34 N ATOM 0 H ARG A 77 -4.519 1.495 -3.690 1.00 43.21 H new ATOM 0 HA ARG A 77 -5.851 0.708 -1.350 1.00 62.22 H new ATOM 0 HB2 ARG A 77 -7.720 0.152 -2.918 1.00 3.33 H new ATOM 0 HB3 ARG A 77 -6.645 -0.951 -3.754 1.00 3.33 H new ATOM 0 HG2 ARG A 77 -6.302 -2.203 -1.617 1.00 63.35 H new ATOM 0 HG3 ARG A 77 -7.426 -1.120 -0.819 1.00 63.35 H new ATOM 0 HD2 ARG A 77 -9.188 -1.825 -2.489 1.00 13.41 H new ATOM 0 HD3 ARG A 77 -8.055 -3.006 -3.116 1.00 13.41 H new ATOM 0 HE ARG A 77 -8.240 -3.327 -0.269 1.00 71.10 H new ATOM 0 HH11 ARG A 77 -10.009 -4.019 -3.258 1.00 72.31 H new ATOM 0 HH12 ARG A 77 -10.999 -5.276 -2.508 1.00 72.31 H new ATOM 0 HH21 ARG A 77 -9.558 -4.900 0.682 1.00 32.34 H new ATOM 0 HH22 ARG A 77 -10.745 -5.770 -0.297 1.00 32.34 H new ATOM 181 N GLU A 78 -4.103 -0.839 -3.686 1.00 24.21 N ATOM 182 CA GLU A 78 -2.917 -1.555 -4.011 1.00 54.22 C ATOM 183 C GLU A 78 -2.299 -0.916 -5.228 1.00 14.41 C ATOM 184 O GLU A 78 -2.886 -0.940 -6.323 1.00 42.01 O ATOM 185 CB GLU A 78 -3.232 -3.012 -4.319 1.00 14.41 C ATOM 186 CG GLU A 78 -2.013 -3.849 -4.680 1.00 24.12 C ATOM 187 CD GLU A 78 -2.381 -5.237 -5.108 1.00 71.43 C ATOM 188 OE1 GLU A 78 -2.362 -6.164 -4.265 1.00 52.33 O ATOM 189 OE2 GLU A 78 -2.723 -5.437 -6.294 1.00 13.31 O ATOM 0 H GLU A 78 -4.705 -0.655 -4.489 1.00 24.21 H new ATOM 0 HA GLU A 78 -2.233 -1.522 -3.163 1.00 54.22 H new ATOM 0 HB2 GLU A 78 -3.722 -3.457 -3.453 1.00 14.41 H new ATOM 0 HB3 GLU A 78 -3.944 -3.052 -5.143 1.00 14.41 H new ATOM 0 HG2 GLU A 78 -1.463 -3.358 -5.483 1.00 24.12 H new ATOM 0 HG3 GLU A 78 -1.344 -3.902 -3.821 1.00 24.12 H new ATOM 196 N GLN A 79 -1.188 -0.285 -5.046 1.00 53.32 N ATOM 197 CA GLN A 79 -0.460 0.238 -6.156 1.00 22.13 C ATOM 198 C GLN A 79 0.827 -0.512 -6.323 1.00 35.41 C ATOM 199 O GLN A 79 1.901 -0.066 -5.921 1.00 71.43 O ATOM 200 CB GLN A 79 -0.265 1.742 -6.092 1.00 72.41 C ATOM 201 CG GLN A 79 -1.557 2.518 -6.308 1.00 72.44 C ATOM 202 CD GLN A 79 -1.374 4.010 -6.221 1.00 51.31 C ATOM 203 OE1 GLN A 79 -1.090 4.668 -7.216 1.00 53.21 O ATOM 204 NE2 GLN A 79 -1.571 4.562 -5.060 1.00 13.42 N ATOM 0 H GLN A 79 -0.761 -0.118 -4.135 1.00 53.32 H new ATOM 0 HA GLN A 79 -1.062 0.082 -7.051 1.00 22.13 H new ATOM 0 HB2 GLN A 79 0.154 2.008 -5.122 1.00 72.41 H new ATOM 0 HB3 GLN A 79 0.463 2.041 -6.846 1.00 72.41 H new ATOM 0 HG2 GLN A 79 -1.966 2.265 -7.286 1.00 72.44 H new ATOM 0 HG3 GLN A 79 -2.290 2.204 -5.565 1.00 72.44 H new ATOM 0 HE21 GLN A 79 -1.806 3.983 -4.253 1.00 13.42 H new ATOM 0 HE22 GLN A 79 -1.491 5.574 -4.956 1.00 13.42 H new ATOM 213 N SER A 80 0.688 -1.672 -6.888 1.00 33.43 N ATOM 214 CA SER A 80 1.755 -2.604 -7.071 1.00 21.14 C ATOM 215 C SER A 80 2.769 -2.102 -8.089 1.00 54.10 C ATOM 216 O SER A 80 3.977 -2.317 -7.934 1.00 44.02 O ATOM 217 CB SER A 80 1.143 -3.937 -7.470 1.00 42.31 C ATOM 218 OG SER A 80 0.077 -3.720 -8.389 1.00 14.25 O ATOM 0 H SER A 80 -0.206 -2.007 -7.247 1.00 33.43 H new ATOM 0 HA SER A 80 2.313 -2.726 -6.143 1.00 21.14 H new ATOM 0 HB2 SER A 80 1.902 -4.576 -7.922 1.00 42.31 H new ATOM 0 HB3 SER A 80 0.774 -4.458 -6.586 1.00 42.31 H new ATOM 0 HG SER A 80 -0.314 -4.581 -8.646 1.00 14.25 H new ATOM 224 N ALA A 81 2.284 -1.383 -9.091 1.00 60.12 N ATOM 225 CA ALA A 81 3.148 -0.826 -10.112 1.00 23.32 C ATOM 226 C ALA A 81 4.070 0.203 -9.492 1.00 24.25 C ATOM 227 O ALA A 81 5.257 0.197 -9.744 1.00 74.11 O ATOM 228 CB ALA A 81 2.337 -0.213 -11.244 1.00 54.32 C ATOM 0 H ALA A 81 1.294 -1.173 -9.216 1.00 60.12 H new ATOM 0 HA ALA A 81 3.748 -1.630 -10.538 1.00 23.32 H new ATOM 0 HB1 ALA A 81 3.012 0.197 -11.995 1.00 54.32 H new ATOM 0 HB2 ALA A 81 1.710 -0.980 -11.699 1.00 54.32 H new ATOM 0 HB3 ALA A 81 1.706 0.584 -10.850 1.00 54.32 H new ATOM 234 N ALA A 82 3.514 1.036 -8.612 1.00 13.41 N ATOM 235 CA ALA A 82 4.279 2.076 -7.926 1.00 73.51 C ATOM 236 C ALA A 82 5.406 1.460 -7.094 1.00 22.32 C ATOM 237 O ALA A 82 6.559 1.940 -7.111 1.00 4.12 O ATOM 238 CB ALA A 82 3.366 2.915 -7.043 1.00 23.53 C ATOM 0 H ALA A 82 2.527 1.009 -8.356 1.00 13.41 H new ATOM 0 HA ALA A 82 4.725 2.725 -8.680 1.00 73.51 H new ATOM 0 HB1 ALA A 82 3.952 3.684 -6.540 1.00 23.53 H new ATOM 0 HB2 ALA A 82 2.599 3.387 -7.657 1.00 23.53 H new ATOM 0 HB3 ALA A 82 2.892 2.276 -6.298 1.00 23.53 H new ATOM 244 N ILE A 83 5.081 0.383 -6.407 1.00 44.51 N ATOM 245 CA ILE A 83 6.046 -0.329 -5.592 1.00 50.34 C ATOM 246 C ILE A 83 7.156 -0.906 -6.486 1.00 42.32 C ATOM 247 O ILE A 83 8.337 -0.817 -6.156 1.00 23.33 O ATOM 248 CB ILE A 83 5.362 -1.455 -4.762 1.00 63.22 C ATOM 249 CG1 ILE A 83 4.233 -0.849 -3.907 1.00 33.14 C ATOM 250 CG2 ILE A 83 6.388 -2.159 -3.866 1.00 15.22 C ATOM 251 CD1 ILE A 83 3.412 -1.852 -3.120 1.00 13.44 C ATOM 0 H ILE A 83 4.145 -0.022 -6.397 1.00 44.51 H new ATOM 0 HA ILE A 83 6.489 0.373 -4.886 1.00 50.34 H new ATOM 0 HB ILE A 83 4.940 -2.194 -5.443 1.00 63.22 H new ATOM 0 HG12 ILE A 83 4.670 -0.134 -3.210 1.00 33.14 H new ATOM 0 HG13 ILE A 83 3.564 -0.289 -4.561 1.00 33.14 H new ATOM 0 HG21 ILE A 83 5.893 -2.943 -3.293 1.00 15.22 H new ATOM 0 HG22 ILE A 83 7.169 -2.600 -4.485 1.00 15.22 H new ATOM 0 HG23 ILE A 83 6.832 -1.435 -3.183 1.00 15.22 H new ATOM 0 HD11 ILE A 83 2.644 -1.327 -2.551 1.00 13.44 H new ATOM 0 HD12 ILE A 83 2.939 -2.554 -3.807 1.00 13.44 H new ATOM 0 HD13 ILE A 83 4.062 -2.397 -2.435 1.00 13.44 H new ATOM 263 N ARG A 84 6.769 -1.434 -7.646 1.00 23.31 N ATOM 264 CA ARG A 84 7.727 -1.991 -8.597 1.00 73.30 C ATOM 265 C ARG A 84 8.603 -0.895 -9.212 1.00 22.31 C ATOM 266 O ARG A 84 9.784 -1.106 -9.447 1.00 71.43 O ATOM 267 CB ARG A 84 7.030 -2.822 -9.686 1.00 14.31 C ATOM 268 CG ARG A 84 6.355 -4.076 -9.150 1.00 74.13 C ATOM 269 CD ARG A 84 5.596 -4.845 -10.228 1.00 52.22 C ATOM 270 NE ARG A 84 6.463 -5.361 -11.307 1.00 73.13 N ATOM 271 CZ ARG A 84 6.033 -6.118 -12.339 1.00 41.44 C ATOM 272 NH1 ARG A 84 4.738 -6.441 -12.453 1.00 10.21 N ATOM 273 NH2 ARG A 84 6.886 -6.525 -13.259 1.00 5.11 N ATOM 0 H ARG A 84 5.797 -1.487 -7.950 1.00 23.31 H new ATOM 0 HA ARG A 84 8.379 -2.665 -8.041 1.00 73.30 H new ATOM 0 HB2 ARG A 84 6.285 -2.202 -10.184 1.00 14.31 H new ATOM 0 HB3 ARG A 84 7.763 -3.107 -10.440 1.00 14.31 H new ATOM 0 HG2 ARG A 84 7.108 -4.728 -8.707 1.00 74.13 H new ATOM 0 HG3 ARG A 84 5.665 -3.799 -8.353 1.00 74.13 H new ATOM 0 HD2 ARG A 84 5.070 -5.680 -9.765 1.00 52.22 H new ATOM 0 HD3 ARG A 84 4.838 -4.193 -10.662 1.00 52.22 H new ATOM 0 HE ARG A 84 7.456 -5.129 -11.270 1.00 73.13 H new ATOM 0 HH11 ARG A 84 4.068 -6.115 -11.757 1.00 10.21 H new ATOM 0 HH12 ARG A 84 4.422 -7.013 -13.236 1.00 10.21 H new ATOM 0 HH21 ARG A 84 7.871 -6.268 -13.191 1.00 5.11 H new ATOM 0 HH22 ARG A 84 6.561 -7.097 -14.039 1.00 5.11 H new ATOM 287 N GLU A 85 8.028 0.276 -9.440 1.00 63.22 N ATOM 288 CA GLU A 85 8.776 1.425 -9.974 1.00 54.31 C ATOM 289 C GLU A 85 9.866 1.844 -8.999 1.00 14.51 C ATOM 290 O GLU A 85 11.021 2.065 -9.388 1.00 32.05 O ATOM 291 CB GLU A 85 7.849 2.616 -10.246 1.00 41.24 C ATOM 292 CG GLU A 85 6.762 2.353 -11.268 1.00 4.42 C ATOM 293 CD GLU A 85 7.313 1.944 -12.598 1.00 13.44 C ATOM 294 OE1 GLU A 85 7.602 0.757 -12.793 1.00 13.43 O ATOM 295 OE2 GLU A 85 7.466 2.808 -13.485 1.00 64.32 O ATOM 0 H GLU A 85 7.041 0.465 -9.265 1.00 63.22 H new ATOM 0 HA GLU A 85 9.228 1.116 -10.916 1.00 54.31 H new ATOM 0 HB2 GLU A 85 7.382 2.917 -9.308 1.00 41.24 H new ATOM 0 HB3 GLU A 85 8.452 3.458 -10.586 1.00 41.24 H new ATOM 0 HG2 GLU A 85 6.100 1.571 -10.896 1.00 4.42 H new ATOM 0 HG3 GLU A 85 6.157 3.251 -11.390 1.00 4.42 H new ATOM 302 N TRP A 86 9.500 1.932 -7.734 1.00 71.45 N ATOM 303 CA TRP A 86 10.439 2.276 -6.675 1.00 54.34 C ATOM 304 C TRP A 86 11.503 1.175 -6.549 1.00 51.23 C ATOM 305 O TRP A 86 12.720 1.450 -6.392 1.00 11.21 O ATOM 306 CB TRP A 86 9.664 2.456 -5.367 1.00 33.42 C ATOM 307 CG TRP A 86 10.502 2.724 -4.151 1.00 41.35 C ATOM 308 CD1 TRP A 86 10.904 3.937 -3.671 1.00 74.12 C ATOM 309 CD2 TRP A 86 11.011 1.742 -3.246 1.00 23.32 C ATOM 310 NE1 TRP A 86 11.640 3.763 -2.525 1.00 54.34 N ATOM 311 CE2 TRP A 86 11.719 2.422 -2.244 1.00 41.04 C ATOM 312 CE3 TRP A 86 10.934 0.350 -3.195 1.00 61.34 C ATOM 313 CZ2 TRP A 86 12.349 1.752 -1.201 1.00 71.44 C ATOM 314 CZ3 TRP A 86 11.558 -0.308 -2.165 1.00 14.22 C ATOM 315 CH2 TRP A 86 12.258 0.391 -1.178 1.00 51.21 C ATOM 0 H TRP A 86 8.547 1.768 -7.409 1.00 71.45 H new ATOM 0 HA TRP A 86 10.951 3.209 -6.909 1.00 54.34 H new ATOM 0 HB2 TRP A 86 8.962 3.280 -5.492 1.00 33.42 H new ATOM 0 HB3 TRP A 86 9.073 1.558 -5.189 1.00 33.42 H new ATOM 0 HD1 TRP A 86 10.677 4.891 -4.125 1.00 74.12 H new ATOM 0 HE1 TRP A 86 12.060 4.510 -1.972 1.00 54.34 H new ATOM 0 HE3 TRP A 86 10.394 -0.199 -3.952 1.00 61.34 H new ATOM 0 HZ2 TRP A 86 12.891 2.290 -0.437 1.00 71.44 H new ATOM 0 HZ3 TRP A 86 11.507 -1.386 -2.116 1.00 14.22 H new ATOM 0 HH2 TRP A 86 12.737 -0.158 -0.380 1.00 51.21 H new ATOM 326 N ALA A 87 11.047 -0.061 -6.649 1.00 40.21 N ATOM 327 CA ALA A 87 11.912 -1.215 -6.583 1.00 21.22 C ATOM 328 C ALA A 87 12.931 -1.187 -7.716 1.00 33.12 C ATOM 329 O ALA A 87 14.114 -1.389 -7.485 1.00 12.40 O ATOM 330 CB ALA A 87 11.093 -2.495 -6.628 1.00 73.42 C ATOM 0 H ALA A 87 10.061 -0.289 -6.779 1.00 40.21 H new ATOM 0 HA ALA A 87 12.454 -1.187 -5.638 1.00 21.22 H new ATOM 0 HB1 ALA A 87 11.760 -3.356 -6.577 1.00 73.42 H new ATOM 0 HB2 ALA A 87 10.406 -2.518 -5.782 1.00 73.42 H new ATOM 0 HB3 ALA A 87 10.525 -2.531 -7.557 1.00 73.42 H new ATOM 336 N ARG A 88 12.476 -0.895 -8.927 1.00 21.55 N ATOM 337 CA ARG A 88 13.364 -0.825 -10.085 1.00 23.33 C ATOM 338 C ARG A 88 14.312 0.365 -9.997 1.00 14.34 C ATOM 339 O ARG A 88 15.445 0.288 -10.481 1.00 45.04 O ATOM 340 CB ARG A 88 12.606 -0.815 -11.413 1.00 71.24 C ATOM 341 CG ARG A 88 11.822 -2.092 -11.693 1.00 63.54 C ATOM 342 CD ARG A 88 11.280 -2.113 -13.112 1.00 70.13 C ATOM 343 NE ARG A 88 10.341 -1.019 -13.393 1.00 43.34 N ATOM 344 CZ ARG A 88 10.343 -0.275 -14.510 1.00 63.13 C ATOM 345 NH1 ARG A 88 11.278 -0.457 -15.442 1.00 12.22 N ATOM 346 NH2 ARG A 88 9.416 0.633 -14.691 1.00 12.51 N ATOM 0 H ARG A 88 11.496 -0.702 -9.136 1.00 21.55 H new ATOM 0 HA ARG A 88 13.959 -1.738 -10.063 1.00 23.33 H new ATOM 0 HB2 ARG A 88 11.917 0.030 -11.419 1.00 71.24 H new ATOM 0 HB3 ARG A 88 13.317 -0.653 -12.223 1.00 71.24 H new ATOM 0 HG2 ARG A 88 12.466 -2.957 -11.536 1.00 63.54 H new ATOM 0 HG3 ARG A 88 10.997 -2.176 -10.986 1.00 63.54 H new ATOM 0 HD2 ARG A 88 12.113 -2.056 -13.812 1.00 70.13 H new ATOM 0 HD3 ARG A 88 10.780 -3.065 -13.288 1.00 70.13 H new ATOM 0 HE ARG A 88 9.635 -0.809 -12.687 1.00 43.34 H new ATOM 0 HH11 ARG A 88 11.999 -1.166 -15.309 1.00 12.22 H new ATOM 0 HH12 ARG A 88 11.272 0.113 -16.288 1.00 12.22 H new ATOM 0 HH21 ARG A 88 8.695 0.773 -13.984 1.00 12.51 H new ATOM 0 HH22 ARG A 88 9.416 1.200 -15.539 1.00 12.51 H new ATOM 360 N ARG A 89 13.854 1.455 -9.366 1.00 10.43 N ATOM 361 CA ARG A 89 14.705 2.630 -9.131 1.00 2.23 C ATOM 362 C ARG A 89 15.893 2.229 -8.264 1.00 65.53 C ATOM 363 O ARG A 89 17.042 2.577 -8.554 1.00 43.44 O ATOM 364 CB ARG A 89 13.920 3.748 -8.420 1.00 74.02 C ATOM 365 CG ARG A 89 14.780 4.954 -8.026 1.00 2.54 C ATOM 366 CD ARG A 89 13.998 5.962 -7.208 1.00 14.24 C ATOM 367 NE ARG A 89 14.846 7.060 -6.727 1.00 54.14 N ATOM 368 CZ ARG A 89 14.563 7.862 -5.685 1.00 2.44 C ATOM 369 NH1 ARG A 89 13.375 7.782 -5.068 1.00 70.33 N ATOM 370 NH2 ARG A 89 15.455 8.769 -5.292 1.00 41.22 N ATOM 0 H ARG A 89 12.903 1.548 -9.010 1.00 10.43 H new ATOM 0 HA ARG A 89 15.048 3.003 -10.096 1.00 2.23 H new ATOM 0 HB2 ARG A 89 13.115 4.085 -9.073 1.00 74.02 H new ATOM 0 HB3 ARG A 89 13.453 3.338 -7.524 1.00 74.02 H new ATOM 0 HG2 ARG A 89 15.643 4.613 -7.454 1.00 2.54 H new ATOM 0 HG3 ARG A 89 15.164 5.436 -8.925 1.00 2.54 H new ATOM 0 HD2 ARG A 89 13.188 6.369 -7.813 1.00 14.24 H new ATOM 0 HD3 ARG A 89 13.539 5.459 -6.357 1.00 14.24 H new ATOM 0 HE ARG A 89 15.721 7.228 -7.224 1.00 54.14 H new ATOM 0 HH11 ARG A 89 12.678 7.109 -5.388 1.00 70.33 H new ATOM 0 HH12 ARG A 89 13.168 8.394 -4.278 1.00 70.33 H new ATOM 0 HH21 ARG A 89 16.347 8.852 -5.780 1.00 41.22 H new ATOM 0 HH22 ARG A 89 15.247 9.380 -4.503 1.00 41.22 H new ATOM 384 N ASN A 90 15.602 1.479 -7.217 1.00 31.00 N ATOM 385 CA ASN A 90 16.635 0.987 -6.312 1.00 4.13 C ATOM 386 C ASN A 90 17.440 -0.113 -6.952 1.00 12.33 C ATOM 387 O ASN A 90 18.642 -0.233 -6.730 1.00 42.01 O ATOM 388 CB ASN A 90 16.037 0.488 -5.003 1.00 62.21 C ATOM 389 CG ASN A 90 15.656 1.594 -4.055 1.00 50.31 C ATOM 390 OD1 ASN A 90 16.462 2.027 -3.249 1.00 21.33 O ATOM 391 ND2 ASN A 90 14.437 2.043 -4.120 1.00 75.54 N ATOM 0 H ASN A 90 14.655 1.194 -6.968 1.00 31.00 H new ATOM 0 HA ASN A 90 17.295 1.827 -6.095 1.00 4.13 H new ATOM 0 HB2 ASN A 90 15.154 -0.112 -5.222 1.00 62.21 H new ATOM 0 HB3 ASN A 90 16.755 -0.169 -4.512 1.00 62.21 H new ATOM 0 HD21 ASN A 90 14.130 2.780 -3.485 1.00 75.54 H new ATOM 0 HD22 ASN A 90 13.788 1.659 -4.806 1.00 75.54 H new ATOM 398 N GLY A 91 16.783 -0.911 -7.740 1.00 64.20 N ATOM 399 CA GLY A 91 17.436 -1.993 -8.398 1.00 54.04 C ATOM 400 C GLY A 91 17.156 -3.306 -7.718 1.00 12.23 C ATOM 401 O GLY A 91 18.005 -4.202 -7.712 1.00 73.15 O ATOM 0 H GLY A 91 15.786 -0.828 -7.941 1.00 64.20 H new ATOM 0 HA2 GLY A 91 17.104 -2.042 -9.435 1.00 54.04 H new ATOM 0 HA3 GLY A 91 18.511 -1.814 -8.415 1.00 54.04 H new ATOM 405 N HIS A 92 15.984 -3.421 -7.124 1.00 62.44 N ATOM 406 CA HIS A 92 15.581 -4.658 -6.480 1.00 64.33 C ATOM 407 C HIS A 92 15.045 -5.570 -7.555 1.00 62.12 C ATOM 408 O HIS A 92 14.482 -5.090 -8.547 1.00 61.24 O ATOM 409 CB HIS A 92 14.485 -4.441 -5.412 1.00 60.14 C ATOM 410 CG HIS A 92 14.807 -3.440 -4.338 1.00 1.42 C ATOM 411 ND1 HIS A 92 16.026 -3.335 -3.703 1.00 72.33 N ATOM 412 CD2 HIS A 92 14.036 -2.462 -3.815 1.00 23.54 C ATOM 413 CE1 HIS A 92 15.960 -2.318 -2.845 1.00 70.22 C ATOM 414 NE2 HIS A 92 14.769 -1.755 -2.873 1.00 52.14 N ATOM 0 H HIS A 92 15.293 -2.673 -7.073 1.00 62.44 H new ATOM 0 HA HIS A 92 16.445 -5.084 -5.969 1.00 64.33 H new ATOM 0 HB2 HIS A 92 13.571 -4.124 -5.915 1.00 60.14 H new ATOM 0 HB3 HIS A 92 14.272 -5.399 -4.937 1.00 60.14 H new ATOM 0 HD2 HIS A 92 13.010 -2.262 -4.087 1.00 23.54 H new ATOM 0 HE1 HIS A 92 16.774 -1.998 -2.211 1.00 70.22 H new ATOM 0 HE2 HIS A 92 14.451 -0.962 -2.316 1.00 52.14 H new ATOM 422 N ASN A 93 15.188 -6.852 -7.372 1.00 14.31 N ATOM 423 CA ASN A 93 14.754 -7.815 -8.373 1.00 63.15 C ATOM 424 C ASN A 93 13.253 -8.037 -8.341 1.00 0.21 C ATOM 425 O ASN A 93 12.773 -9.043 -7.822 1.00 14.11 O ATOM 426 CB ASN A 93 15.488 -9.152 -8.239 1.00 52.11 C ATOM 427 CG ASN A 93 16.962 -9.066 -8.558 1.00 73.13 C ATOM 428 OD1 ASN A 93 17.365 -9.201 -9.711 1.00 54.40 O ATOM 429 ND2 ASN A 93 17.775 -8.867 -7.548 1.00 1.32 N ATOM 0 H ASN A 93 15.603 -7.267 -6.538 1.00 14.31 H new ATOM 0 HA ASN A 93 15.010 -7.381 -9.339 1.00 63.15 H new ATOM 0 HB2 ASN A 93 15.366 -9.524 -7.222 1.00 52.11 H new ATOM 0 HB3 ASN A 93 15.023 -9.881 -8.903 1.00 52.11 H new ATOM 0 HD21 ASN A 93 18.782 -8.819 -7.705 1.00 1.32 H new ATOM 0 HD22 ASN A 93 17.400 -8.760 -6.605 1.00 1.32 H new ATOM 436 N VAL A 94 12.519 -7.058 -8.810 1.00 45.11 N ATOM 437 CA VAL A 94 11.061 -7.129 -8.889 1.00 44.42 C ATOM 438 C VAL A 94 10.665 -6.611 -10.281 1.00 51.25 C ATOM 439 O VAL A 94 9.500 -6.390 -10.599 1.00 64.01 O ATOM 440 CB VAL A 94 10.381 -6.229 -7.785 1.00 43.02 C ATOM 441 CG1 VAL A 94 8.891 -6.522 -7.654 1.00 51.13 C ATOM 442 CG2 VAL A 94 11.063 -6.374 -6.427 1.00 53.15 C ATOM 0 H VAL A 94 12.908 -6.180 -9.152 1.00 45.11 H new ATOM 0 HA VAL A 94 10.730 -8.154 -8.726 1.00 44.42 H new ATOM 0 HB VAL A 94 10.501 -5.198 -8.117 1.00 43.02 H new ATOM 0 HG11 VAL A 94 8.461 -5.882 -6.884 1.00 51.13 H new ATOM 0 HG12 VAL A 94 8.397 -6.327 -8.606 1.00 51.13 H new ATOM 0 HG13 VAL A 94 8.749 -7.567 -7.378 1.00 51.13 H new ATOM 0 HG21 VAL A 94 10.562 -5.737 -5.698 1.00 53.15 H new ATOM 0 HG22 VAL A 94 11.007 -7.412 -6.101 1.00 53.15 H new ATOM 0 HG23 VAL A 94 12.108 -6.076 -6.511 1.00 53.15 H new ATOM 452 N SER A 95 11.679 -6.458 -11.105 1.00 62.42 N ATOM 453 CA SER A 95 11.585 -5.878 -12.415 1.00 74.32 C ATOM 454 C SER A 95 10.645 -6.662 -13.354 1.00 64.22 C ATOM 455 O SER A 95 9.540 -6.226 -13.632 1.00 34.52 O ATOM 456 CB SER A 95 12.991 -5.827 -12.959 1.00 3.22 C ATOM 457 OG SER A 95 13.872 -5.485 -11.895 1.00 52.31 O ATOM 0 H SER A 95 12.627 -6.748 -10.865 1.00 62.42 H new ATOM 0 HA SER A 95 11.145 -4.883 -12.351 1.00 74.32 H new ATOM 0 HB2 SER A 95 13.268 -6.791 -13.386 1.00 3.22 H new ATOM 0 HB3 SER A 95 13.061 -5.092 -13.761 1.00 3.22 H new ATOM 0 HG SER A 95 14.792 -5.449 -12.231 1.00 52.31 H new ATOM 463 N THR A 96 11.060 -7.819 -13.800 1.00 30.51 N ATOM 464 CA THR A 96 10.261 -8.592 -14.718 1.00 73.21 C ATOM 465 C THR A 96 9.434 -9.659 -14.005 1.00 1.02 C ATOM 466 O THR A 96 8.618 -10.351 -14.620 1.00 41.24 O ATOM 467 CB THR A 96 11.170 -9.221 -15.767 1.00 14.22 C ATOM 468 OG1 THR A 96 12.360 -9.705 -15.108 1.00 51.14 O ATOM 469 CG2 THR A 96 11.549 -8.194 -16.825 1.00 11.32 C ATOM 0 H THR A 96 11.949 -8.249 -13.542 1.00 30.51 H new ATOM 0 HA THR A 96 9.551 -7.921 -15.202 1.00 73.21 H new ATOM 0 HB THR A 96 10.649 -10.043 -16.258 1.00 14.22 H new ATOM 0 HG1 THR A 96 12.956 -10.115 -15.769 1.00 51.14 H new ATOM 0 HG21 THR A 96 12.198 -8.659 -17.567 1.00 11.32 H new ATOM 0 HG22 THR A 96 10.647 -7.824 -17.313 1.00 11.32 H new ATOM 0 HG23 THR A 96 12.073 -7.363 -16.354 1.00 11.32 H new ATOM 477 N ARG A 97 9.611 -9.754 -12.707 1.00 30.20 N ATOM 478 CA ARG A 97 8.924 -10.747 -11.919 1.00 63.32 C ATOM 479 C ARG A 97 7.910 -10.043 -11.028 1.00 32.13 C ATOM 480 O ARG A 97 8.281 -9.276 -10.141 1.00 54.41 O ATOM 481 CB ARG A 97 9.938 -11.561 -11.113 1.00 40.21 C ATOM 482 CG ARG A 97 11.036 -12.150 -11.981 1.00 73.12 C ATOM 483 CD ARG A 97 12.003 -13.008 -11.200 1.00 64.24 C ATOM 484 NE ARG A 97 13.180 -13.331 -12.012 1.00 14.23 N ATOM 485 CZ ARG A 97 13.655 -14.553 -12.263 1.00 34.43 C ATOM 486 NH1 ARG A 97 13.038 -15.637 -11.793 1.00 41.51 N ATOM 487 NH2 ARG A 97 14.756 -14.682 -12.992 1.00 62.12 N ATOM 0 H ARG A 97 10.232 -9.148 -12.172 1.00 30.20 H new ATOM 0 HA ARG A 97 8.388 -11.448 -12.559 1.00 63.32 H new ATOM 0 HB2 ARG A 97 10.385 -10.924 -10.350 1.00 40.21 H new ATOM 0 HB3 ARG A 97 9.420 -12.366 -10.592 1.00 40.21 H new ATOM 0 HG2 ARG A 97 10.585 -12.748 -12.773 1.00 73.12 H new ATOM 0 HG3 ARG A 97 11.584 -11.341 -12.464 1.00 73.12 H new ATOM 0 HD2 ARG A 97 12.312 -12.485 -10.295 1.00 64.24 H new ATOM 0 HD3 ARG A 97 11.509 -13.927 -10.885 1.00 64.24 H new ATOM 0 HE ARG A 97 13.685 -12.547 -12.425 1.00 14.23 H new ATOM 0 HH11 ARG A 97 12.191 -15.539 -11.233 1.00 41.51 H new ATOM 0 HH12 ARG A 97 13.413 -16.564 -11.993 1.00 41.51 H new ATOM 0 HH21 ARG A 97 15.229 -13.853 -13.353 1.00 62.12 H new ATOM 0 HH22 ARG A 97 15.130 -15.610 -13.191 1.00 62.12 H new ATOM 501 N GLY A 98 6.641 -10.316 -11.267 1.00 1.13 N ATOM 502 CA GLY A 98 5.560 -9.568 -10.644 1.00 65.03 C ATOM 503 C GLY A 98 5.227 -9.940 -9.206 1.00 72.31 C ATOM 504 O GLY A 98 4.272 -9.394 -8.633 1.00 11.23 O ATOM 0 H GLY A 98 6.329 -11.058 -11.894 1.00 1.13 H new ATOM 0 HA2 GLY A 98 5.815 -8.509 -10.674 1.00 65.03 H new ATOM 0 HA3 GLY A 98 4.662 -9.697 -11.248 1.00 65.03 H new ATOM 508 N ARG A 99 5.940 -10.868 -8.619 1.00 74.40 N ATOM 509 CA ARG A 99 5.687 -11.181 -7.224 1.00 72.53 C ATOM 510 C ARG A 99 6.529 -10.240 -6.384 1.00 73.52 C ATOM 511 O ARG A 99 7.749 -10.346 -6.364 1.00 32.44 O ATOM 512 CB ARG A 99 5.973 -12.681 -6.908 1.00 63.31 C ATOM 513 CG ARG A 99 5.565 -13.156 -5.488 1.00 1.54 C ATOM 514 CD ARG A 99 6.520 -12.671 -4.400 1.00 11.24 C ATOM 515 NE ARG A 99 6.039 -12.954 -3.045 1.00 2.44 N ATOM 516 CZ ARG A 99 6.824 -13.051 -1.966 1.00 3.53 C ATOM 517 NH1 ARG A 99 8.152 -13.078 -2.101 1.00 71.41 N ATOM 518 NH2 ARG A 99 6.279 -13.156 -0.764 1.00 72.55 N ATOM 0 H ARG A 99 6.681 -11.410 -9.064 1.00 74.40 H new ATOM 0 HA ARG A 99 4.633 -11.036 -6.988 1.00 72.53 H new ATOM 0 HB2 ARG A 99 5.450 -13.295 -7.641 1.00 63.31 H new ATOM 0 HB3 ARG A 99 7.039 -12.865 -7.041 1.00 63.31 H new ATOM 0 HG2 ARG A 99 4.559 -12.799 -5.266 1.00 1.54 H new ATOM 0 HG3 ARG A 99 5.528 -14.245 -5.472 1.00 1.54 H new ATOM 0 HD2 ARG A 99 7.492 -13.144 -4.540 1.00 11.24 H new ATOM 0 HD3 ARG A 99 6.670 -11.597 -4.509 1.00 11.24 H new ATOM 0 HE ARG A 99 5.036 -13.086 -2.915 1.00 2.44 H new ATOM 0 HH11 ARG A 99 8.571 -13.025 -3.029 1.00 71.41 H new ATOM 0 HH12 ARG A 99 8.747 -13.152 -1.276 1.00 71.41 H new ATOM 0 HH21 ARG A 99 5.264 -13.163 -0.663 1.00 72.55 H new ATOM 0 HH22 ARG A 99 6.874 -13.230 0.061 1.00 72.55 H new ATOM 532 N ILE A 100 5.890 -9.330 -5.711 1.00 42.14 N ATOM 533 CA ILE A 100 6.601 -8.350 -4.934 1.00 51.44 C ATOM 534 C ILE A 100 6.874 -8.892 -3.535 1.00 63.21 C ATOM 535 O ILE A 100 5.960 -9.386 -2.873 1.00 60.34 O ATOM 536 CB ILE A 100 5.808 -7.026 -4.803 1.00 63.11 C ATOM 537 CG1 ILE A 100 5.388 -6.503 -6.178 1.00 2.55 C ATOM 538 CG2 ILE A 100 6.663 -5.983 -4.084 1.00 63.32 C ATOM 539 CD1 ILE A 100 4.530 -5.258 -6.118 1.00 74.12 C ATOM 0 H ILE A 100 4.874 -9.243 -5.682 1.00 42.14 H new ATOM 0 HA ILE A 100 7.536 -8.145 -5.456 1.00 51.44 H new ATOM 0 HB ILE A 100 4.906 -7.218 -4.222 1.00 63.11 H new ATOM 0 HG12 ILE A 100 6.282 -6.290 -6.765 1.00 2.55 H new ATOM 0 HG13 ILE A 100 4.841 -7.286 -6.703 1.00 2.55 H new ATOM 0 HG21 ILE A 100 6.102 -5.053 -3.993 1.00 63.32 H new ATOM 0 HG22 ILE A 100 6.923 -6.348 -3.090 1.00 63.32 H new ATOM 0 HG23 ILE A 100 7.574 -5.803 -4.655 1.00 63.32 H new ATOM 0 HD11 ILE A 100 4.271 -4.946 -7.130 1.00 74.12 H new ATOM 0 HD12 ILE A 100 3.619 -5.471 -5.559 1.00 74.12 H new ATOM 0 HD13 ILE A 100 5.082 -4.460 -5.622 1.00 74.12 H new ATOM 551 N PRO A 101 8.135 -8.881 -3.098 1.00 51.21 N ATOM 552 CA PRO A 101 8.491 -9.214 -1.724 1.00 41.20 C ATOM 553 C PRO A 101 7.795 -8.286 -0.738 1.00 64.32 C ATOM 554 O PRO A 101 7.808 -7.059 -0.910 1.00 32.23 O ATOM 555 CB PRO A 101 10.005 -8.970 -1.686 1.00 40.12 C ATOM 556 CG PRO A 101 10.444 -9.134 -3.090 1.00 23.24 C ATOM 557 CD PRO A 101 9.328 -8.592 -3.921 1.00 55.33 C ATOM 0 HA PRO A 101 8.201 -10.228 -1.449 1.00 41.20 H new ATOM 0 HB2 PRO A 101 10.237 -7.973 -1.312 1.00 40.12 H new ATOM 0 HB3 PRO A 101 10.505 -9.681 -1.028 1.00 40.12 H new ATOM 0 HG2 PRO A 101 11.372 -8.593 -3.277 1.00 23.24 H new ATOM 0 HG3 PRO A 101 10.634 -10.182 -3.322 1.00 23.24 H new ATOM 0 HD2 PRO A 101 9.443 -7.524 -4.105 1.00 55.33 H new ATOM 0 HD3 PRO A 101 9.275 -9.079 -4.895 1.00 55.33 H new ATOM 565 N ALA A 102 7.204 -8.866 0.289 1.00 52.04 N ATOM 566 CA ALA A 102 6.541 -8.115 1.353 1.00 13.43 C ATOM 567 C ALA A 102 7.570 -7.234 2.041 1.00 43.31 C ATOM 568 O ALA A 102 7.276 -6.128 2.491 1.00 22.21 O ATOM 569 CB ALA A 102 5.905 -9.070 2.353 1.00 21.11 C ATOM 0 H ALA A 102 7.167 -9.878 0.415 1.00 52.04 H new ATOM 0 HA ALA A 102 5.752 -7.493 0.930 1.00 13.43 H new ATOM 0 HB1 ALA A 102 5.414 -8.498 3.141 1.00 21.11 H new ATOM 0 HB2 ALA A 102 5.169 -9.692 1.844 1.00 21.11 H new ATOM 0 HB3 ALA A 102 6.676 -9.704 2.791 1.00 21.11 H new ATOM 575 N ASP A 103 8.798 -7.741 2.066 1.00 53.45 N ATOM 576 CA ASP A 103 9.963 -7.028 2.579 1.00 0.34 C ATOM 577 C ASP A 103 10.157 -5.741 1.797 1.00 72.35 C ATOM 578 O ASP A 103 10.391 -4.677 2.379 1.00 24.35 O ATOM 579 CB ASP A 103 11.227 -7.893 2.440 1.00 51.00 C ATOM 580 CG ASP A 103 11.255 -9.116 3.342 1.00 62.20 C ATOM 581 OD1 ASP A 103 10.380 -9.996 3.214 1.00 14.13 O ATOM 582 OD2 ASP A 103 12.194 -9.251 4.147 1.00 65.02 O ATOM 0 H ASP A 103 9.016 -8.677 1.724 1.00 53.45 H new ATOM 0 HA ASP A 103 9.797 -6.804 3.633 1.00 0.34 H new ATOM 0 HB2 ASP A 103 11.317 -8.219 1.404 1.00 51.00 H new ATOM 0 HB3 ASP A 103 12.100 -7.277 2.657 1.00 51.00 H new ATOM 587 N VAL A 104 10.009 -5.836 0.472 1.00 61.04 N ATOM 588 CA VAL A 104 10.149 -4.678 -0.411 1.00 73.34 C ATOM 589 C VAL A 104 9.000 -3.707 -0.188 1.00 31.40 C ATOM 590 O VAL A 104 9.201 -2.504 -0.129 1.00 41.20 O ATOM 591 CB VAL A 104 10.244 -5.102 -1.914 1.00 61.32 C ATOM 592 CG1 VAL A 104 10.007 -3.921 -2.853 1.00 21.33 C ATOM 593 CG2 VAL A 104 11.613 -5.697 -2.195 1.00 41.04 C ATOM 0 H VAL A 104 9.792 -6.707 -0.012 1.00 61.04 H new ATOM 0 HA VAL A 104 11.084 -4.176 -0.162 1.00 73.34 H new ATOM 0 HB VAL A 104 9.466 -5.843 -2.097 1.00 61.32 H new ATOM 0 HG11 VAL A 104 10.082 -4.258 -3.887 1.00 21.33 H new ATOM 0 HG12 VAL A 104 9.013 -3.509 -2.676 1.00 21.33 H new ATOM 0 HG13 VAL A 104 10.757 -3.152 -2.667 1.00 21.33 H new ATOM 0 HG21 VAL A 104 11.674 -5.991 -3.243 1.00 41.04 H new ATOM 0 HG22 VAL A 104 12.383 -4.956 -1.980 1.00 41.04 H new ATOM 0 HG23 VAL A 104 11.766 -6.572 -1.564 1.00 41.04 H new ATOM 603 N ILE A 105 7.813 -4.247 -0.013 1.00 15.25 N ATOM 604 CA ILE A 105 6.627 -3.439 0.243 1.00 40.21 C ATOM 605 C ILE A 105 6.796 -2.645 1.544 1.00 11.14 C ATOM 606 O ILE A 105 6.555 -1.441 1.584 1.00 23.43 O ATOM 607 CB ILE A 105 5.357 -4.322 0.305 1.00 21.05 C ATOM 608 CG1 ILE A 105 5.191 -5.052 -1.031 1.00 63.52 C ATOM 609 CG2 ILE A 105 4.118 -3.480 0.619 1.00 43.21 C ATOM 610 CD1 ILE A 105 4.024 -6.014 -1.090 1.00 42.35 C ATOM 0 H ILE A 105 7.637 -5.251 -0.043 1.00 15.25 H new ATOM 0 HA ILE A 105 6.507 -2.737 -0.582 1.00 40.21 H new ATOM 0 HB ILE A 105 5.468 -5.052 1.107 1.00 21.05 H new ATOM 0 HG12 ILE A 105 5.072 -4.311 -1.821 1.00 63.52 H new ATOM 0 HG13 ILE A 105 6.108 -5.602 -1.245 1.00 63.52 H new ATOM 0 HG21 ILE A 105 3.240 -4.125 0.657 1.00 43.21 H new ATOM 0 HG22 ILE A 105 4.248 -2.987 1.582 1.00 43.21 H new ATOM 0 HG23 ILE A 105 3.983 -2.728 -0.158 1.00 43.21 H new ATOM 0 HD11 ILE A 105 3.988 -6.482 -2.074 1.00 42.35 H new ATOM 0 HD12 ILE A 105 4.147 -6.782 -0.327 1.00 42.35 H new ATOM 0 HD13 ILE A 105 3.096 -5.471 -0.912 1.00 42.35 H new ATOM 622 N ASP A 106 7.289 -3.310 2.570 1.00 63.01 N ATOM 623 CA ASP A 106 7.535 -2.673 3.862 1.00 70.42 C ATOM 624 C ASP A 106 8.604 -1.607 3.721 1.00 45.33 C ATOM 625 O ASP A 106 8.470 -0.514 4.246 1.00 12.01 O ATOM 626 CB ASP A 106 7.944 -3.718 4.906 1.00 73.43 C ATOM 627 CG ASP A 106 8.375 -3.111 6.226 1.00 21.22 C ATOM 628 OD1 ASP A 106 9.595 -2.992 6.459 1.00 75.34 O ATOM 629 OD2 ASP A 106 7.508 -2.763 7.049 1.00 21.12 O ATOM 0 H ASP A 106 7.531 -4.300 2.539 1.00 63.01 H new ATOM 0 HA ASP A 106 6.614 -2.198 4.201 1.00 70.42 H new ATOM 0 HB2 ASP A 106 7.107 -4.393 5.081 1.00 73.43 H new ATOM 0 HB3 ASP A 106 8.761 -4.320 4.507 1.00 73.43 H new ATOM 634 N ALA A 107 9.631 -1.917 2.945 1.00 33.31 N ATOM 635 CA ALA A 107 10.719 -0.988 2.685 1.00 45.55 C ATOM 636 C ALA A 107 10.202 0.247 1.940 1.00 22.25 C ATOM 637 O ALA A 107 10.587 1.371 2.238 1.00 62.32 O ATOM 638 CB ALA A 107 11.804 -1.682 1.887 1.00 74.24 C ATOM 0 H ALA A 107 9.733 -2.818 2.479 1.00 33.31 H new ATOM 0 HA ALA A 107 11.140 -0.657 3.634 1.00 45.55 H new ATOM 0 HB1 ALA A 107 12.618 -0.983 1.694 1.00 74.24 H new ATOM 0 HB2 ALA A 107 12.183 -2.533 2.452 1.00 74.24 H new ATOM 0 HB3 ALA A 107 11.393 -2.030 0.940 1.00 74.24 H new ATOM 644 N TYR A 108 9.318 0.013 0.988 1.00 11.34 N ATOM 645 CA TYR A 108 8.668 1.058 0.200 1.00 21.12 C ATOM 646 C TYR A 108 7.831 1.975 1.093 1.00 2.32 C ATOM 647 O TYR A 108 7.841 3.195 0.941 1.00 52.42 O ATOM 648 CB TYR A 108 7.793 0.406 -0.891 1.00 43.35 C ATOM 649 CG TYR A 108 6.921 1.359 -1.681 1.00 55.10 C ATOM 650 CD1 TYR A 108 7.454 2.141 -2.677 1.00 32.51 C ATOM 651 CD2 TYR A 108 5.557 1.459 -1.430 1.00 72.23 C ATOM 652 CE1 TYR A 108 6.670 3.004 -3.405 1.00 50.40 C ATOM 653 CE2 TYR A 108 4.761 2.320 -2.153 1.00 70.44 C ATOM 654 CZ TYR A 108 5.326 3.091 -3.141 1.00 31.45 C ATOM 655 OH TYR A 108 4.543 3.962 -3.868 1.00 35.04 O ATOM 0 H TYR A 108 9.021 -0.928 0.731 1.00 11.34 H new ATOM 0 HA TYR A 108 9.433 1.672 -0.275 1.00 21.12 H new ATOM 0 HB2 TYR A 108 8.444 -0.124 -1.586 1.00 43.35 H new ATOM 0 HB3 TYR A 108 7.153 -0.341 -0.421 1.00 43.35 H new ATOM 0 HD1 TYR A 108 8.510 2.076 -2.892 1.00 32.51 H new ATOM 0 HD2 TYR A 108 5.114 0.851 -0.655 1.00 72.23 H new ATOM 0 HE1 TYR A 108 7.110 3.611 -4.182 1.00 50.40 H new ATOM 0 HE2 TYR A 108 3.703 2.389 -1.946 1.00 70.44 H new ATOM 0 HH TYR A 108 3.615 3.903 -3.559 1.00 35.04 H new ATOM 665 N HIS A 109 7.119 1.379 2.016 1.00 33.54 N ATOM 666 CA HIS A 109 6.280 2.120 2.942 1.00 12.42 C ATOM 667 C HIS A 109 7.093 2.820 4.028 1.00 62.41 C ATOM 668 O HIS A 109 6.671 3.849 4.569 1.00 74.22 O ATOM 669 CB HIS A 109 5.189 1.216 3.542 1.00 12.23 C ATOM 670 CG HIS A 109 4.045 0.938 2.598 1.00 33.42 C ATOM 671 ND1 HIS A 109 3.969 0.110 1.532 1.00 20.03 N flip ATOM 672 CD2 HIS A 109 2.808 1.539 2.691 1.00 22.33 C flip ATOM 673 CE1 HIS A 109 2.701 0.200 0.967 1.00 15.14 C flip ATOM 674 NE2 HIS A 109 2.043 1.075 1.703 1.00 0.32 N flip ATOM 0 H HIS A 109 7.100 0.368 2.152 1.00 33.54 H new ATOM 0 HA HIS A 109 5.786 2.906 2.371 1.00 12.42 H new ATOM 0 HB2 HIS A 109 5.639 0.270 3.843 1.00 12.23 H new ATOM 0 HB3 HIS A 109 4.798 1.684 4.445 1.00 12.23 H new ATOM 0 HD1 HIS A 109 4.724 -0.488 1.195 1.00 20.03 H new ATOM 0 HD2 HIS A 109 2.510 2.262 3.436 1.00 22.33 H new ATOM 0 HE1 HIS A 109 2.332 -0.335 0.105 1.00 15.14 H new ATOM 682 N ALA A 110 8.249 2.273 4.340 1.00 13.22 N ATOM 683 CA ALA A 110 9.127 2.853 5.338 1.00 73.42 C ATOM 684 C ALA A 110 9.957 3.993 4.754 1.00 23.35 C ATOM 685 O ALA A 110 10.215 5.002 5.433 1.00 25.34 O ATOM 686 CB ALA A 110 10.038 1.785 5.920 1.00 32.51 C ATOM 0 H ALA A 110 8.606 1.419 3.913 1.00 13.22 H new ATOM 0 HA ALA A 110 8.505 3.264 6.133 1.00 73.42 H new ATOM 0 HB1 ALA A 110 10.692 2.233 6.668 1.00 32.51 H new ATOM 0 HB2 ALA A 110 9.434 1.006 6.386 1.00 32.51 H new ATOM 0 HB3 ALA A 110 10.642 1.349 5.124 1.00 32.51 H new ATOM 692 N ALA A 111 10.370 3.842 3.507 1.00 62.50 N ATOM 693 CA ALA A 111 11.182 4.844 2.842 1.00 14.53 C ATOM 694 C ALA A 111 10.338 6.030 2.413 1.00 11.13 C ATOM 695 O ALA A 111 9.507 5.934 1.500 1.00 31.02 O ATOM 696 CB ALA A 111 11.922 4.249 1.650 1.00 4.20 C ATOM 0 H ALA A 111 10.154 3.028 2.932 1.00 62.50 H new ATOM 0 HA ALA A 111 11.925 5.197 3.557 1.00 14.53 H new ATOM 0 HB1 ALA A 111 12.522 5.023 1.171 1.00 4.20 H new ATOM 0 HB2 ALA A 111 12.573 3.444 1.991 1.00 4.20 H new ATOM 0 HB3 ALA A 111 11.201 3.854 0.934 1.00 4.20 H new ATOM 702 N ASP A 112 10.534 7.134 3.071 1.00 31.53 N ATOM 703 CA ASP A 112 9.789 8.327 2.776 1.00 32.51 C ATOM 704 C ASP A 112 10.600 9.239 1.905 1.00 73.40 C ATOM 705 O ASP A 112 11.671 9.712 2.349 1.00 75.50 O ATOM 706 CB ASP A 112 9.350 9.053 4.032 1.00 74.42 C ATOM 707 CG ASP A 112 8.496 10.251 3.704 1.00 12.05 C ATOM 708 OD1 ASP A 112 7.298 10.061 3.375 1.00 10.44 O ATOM 709 OD2 ASP A 112 8.979 11.398 3.777 1.00 52.42 O ATOM 710 OXT ASP A 112 10.174 9.513 0.767 1.00 39.96 O ATOM 0 H ASP A 112 11.212 7.235 3.826 1.00 31.53 H new ATOM 0 HA ASP A 112 8.886 8.025 2.245 1.00 32.51 H new ATOM 0 HB2 ASP A 112 8.791 8.370 4.672 1.00 74.42 H new ATOM 0 HB3 ASP A 112 10.227 9.372 4.595 1.00 74.42 H new TER 715 ASP A 112