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 140:sc= 0.0119 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0.462 K(o=0.46,f=-0.15) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= 0.942 K(o=0.94,f=-0.016) USER MOD Single : A 92 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.018) USER MOD Single : A 93 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0283 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.374 F(o=-1.3,f=0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 0.484 -15.279 -11.051 1.00 11.00 N ATOM 2 CA MET A 65 1.289 -15.065 -12.257 1.00 43.05 C ATOM 3 C MET A 65 1.655 -13.596 -12.320 1.00 53.32 C ATOM 4 O MET A 65 1.032 -12.790 -11.630 1.00 2.32 O ATOM 5 CB MET A 65 0.503 -15.510 -13.519 1.00 43.43 C ATOM 6 CG MET A 65 1.222 -15.291 -14.846 1.00 53.03 C ATOM 7 SD MET A 65 2.822 -16.119 -14.911 1.00 50.50 S ATOM 8 CE MET A 65 3.403 -15.591 -16.525 1.00 41.44 C ATOM 0 HA MET A 65 2.199 -15.665 -12.221 1.00 43.05 H new ATOM 0 HB2 MET A 65 0.265 -16.570 -13.424 1.00 43.43 H new ATOM 0 HB3 MET A 65 -0.445 -14.972 -13.545 1.00 43.43 H new ATOM 0 HG2 MET A 65 0.595 -15.656 -15.660 1.00 53.03 H new ATOM 0 HG3 MET A 65 1.363 -14.222 -15.007 1.00 53.03 H new ATOM 0 HE1 MET A 65 4.386 -16.021 -16.716 1.00 41.44 H new ATOM 0 HE2 MET A 65 2.704 -15.927 -17.291 1.00 41.44 H new ATOM 0 HE3 MET A 65 3.472 -14.503 -16.549 1.00 41.44 H new ATOM 18 N SER A 66 2.667 -13.254 -13.101 1.00 43.31 N ATOM 19 CA SER A 66 3.113 -11.891 -13.257 1.00 13.30 C ATOM 20 C SER A 66 2.004 -10.999 -13.822 1.00 64.11 C ATOM 21 O SER A 66 1.716 -11.022 -15.026 1.00 62.21 O ATOM 22 CB SER A 66 4.295 -11.895 -14.178 1.00 52.43 C ATOM 23 OG SER A 66 5.212 -12.891 -13.762 1.00 62.03 O ATOM 0 H SER A 66 3.204 -13.927 -13.648 1.00 43.31 H new ATOM 0 HA SER A 66 3.385 -11.485 -12.283 1.00 13.30 H new ATOM 0 HB2 SER A 66 3.972 -12.087 -15.201 1.00 52.43 H new ATOM 0 HB3 SER A 66 4.777 -10.917 -14.174 1.00 52.43 H new ATOM 0 HG SER A 66 5.581 -13.345 -14.548 1.00 62.03 H new ATOM 29 N GLY A 67 1.370 -10.280 -12.934 1.00 4.05 N ATOM 30 CA GLY A 67 0.312 -9.383 -13.276 1.00 71.14 C ATOM 31 C GLY A 67 0.030 -8.496 -12.109 1.00 71.53 C ATOM 32 O GLY A 67 -1.012 -8.605 -11.452 1.00 13.23 O ATOM 0 H GLY A 67 1.582 -10.306 -11.937 1.00 4.05 H new ATOM 0 HA2 GLY A 67 0.591 -8.786 -14.144 1.00 71.14 H new ATOM 0 HA3 GLY A 67 -0.583 -9.943 -13.548 1.00 71.14 H new ATOM 36 N SER A 68 0.980 -7.669 -11.802 1.00 64.32 N ATOM 37 CA SER A 68 0.881 -6.785 -10.687 1.00 13.44 C ATOM 38 C SER A 68 1.281 -5.373 -11.100 1.00 55.34 C ATOM 39 O SER A 68 2.437 -5.120 -11.504 1.00 12.10 O ATOM 40 CB SER A 68 1.764 -7.300 -9.553 1.00 62.20 C ATOM 41 OG SER A 68 1.416 -8.642 -9.221 1.00 21.33 O ATOM 0 H SER A 68 1.853 -7.589 -12.324 1.00 64.32 H new ATOM 0 HA SER A 68 -0.150 -6.750 -10.336 1.00 13.44 H new ATOM 0 HB2 SER A 68 2.812 -7.252 -9.849 1.00 62.20 H new ATOM 0 HB3 SER A 68 1.651 -6.661 -8.677 1.00 62.20 H new ATOM 0 HG SER A 68 1.991 -8.959 -8.494 1.00 21.33 H new ATOM 47 N GLY A 69 0.328 -4.482 -11.056 1.00 5.00 N ATOM 48 CA GLY A 69 0.579 -3.117 -11.379 1.00 54.01 C ATOM 49 C GLY A 69 0.036 -2.750 -12.725 1.00 31.22 C ATOM 50 O GLY A 69 0.749 -2.189 -13.561 1.00 31.31 O ATOM 0 H GLY A 69 -0.637 -4.687 -10.796 1.00 5.00 H new ATOM 0 HA2 GLY A 69 0.130 -2.476 -10.620 1.00 54.01 H new ATOM 0 HA3 GLY A 69 1.653 -2.931 -11.358 1.00 54.01 H new ATOM 54 N ARG A 70 -1.193 -3.101 -12.963 1.00 53.11 N ATOM 55 CA ARG A 70 -1.839 -2.747 -14.193 1.00 53.33 C ATOM 56 C ARG A 70 -2.663 -1.505 -13.964 1.00 70.53 C ATOM 57 O ARG A 70 -3.693 -1.551 -13.283 1.00 60.32 O ATOM 58 CB ARG A 70 -2.762 -3.862 -14.679 1.00 5.30 C ATOM 59 CG ARG A 70 -3.375 -3.623 -16.065 1.00 12.35 C ATOM 60 CD ARG A 70 -2.422 -4.000 -17.203 1.00 42.25 C ATOM 61 NE ARG A 70 -1.108 -3.337 -17.132 1.00 75.54 N ATOM 62 CZ ARG A 70 0.051 -3.937 -17.420 1.00 61.14 C ATOM 63 NH1 ARG A 70 0.067 -5.148 -17.982 1.00 30.12 N ATOM 64 NH2 ARG A 70 1.191 -3.305 -17.194 1.00 40.01 N ATOM 0 H ARG A 70 -1.772 -3.636 -12.316 1.00 53.11 H new ATOM 0 HA ARG A 70 -1.073 -2.579 -14.950 1.00 53.33 H new ATOM 0 HB2 ARG A 70 -2.202 -4.797 -14.700 1.00 5.30 H new ATOM 0 HB3 ARG A 70 -3.568 -3.990 -13.956 1.00 5.30 H new ATOM 0 HG2 ARG A 70 -4.293 -4.204 -16.157 1.00 12.35 H new ATOM 0 HG3 ARG A 70 -3.651 -2.573 -16.160 1.00 12.35 H new ATOM 0 HD2 ARG A 70 -2.273 -5.080 -17.195 1.00 42.25 H new ATOM 0 HD3 ARG A 70 -2.892 -3.750 -18.154 1.00 42.25 H new ATOM 0 HE ARG A 70 -1.081 -2.359 -16.845 1.00 75.54 H new ATOM 0 HH11 ARG A 70 -0.810 -5.623 -18.195 1.00 30.12 H new ATOM 0 HH12 ARG A 70 0.956 -5.598 -18.198 1.00 30.12 H new ATOM 0 HH21 ARG A 70 1.183 -2.364 -16.801 1.00 40.01 H new ATOM 0 HH22 ARG A 70 2.078 -3.759 -17.412 1.00 40.01 H new ATOM 78 N GLY A 71 -2.211 -0.409 -14.462 1.00 45.11 N ATOM 79 CA GLY A 71 -2.982 0.775 -14.349 1.00 74.12 C ATOM 80 C GLY A 71 -2.144 2.001 -14.275 1.00 43.42 C ATOM 81 O GLY A 71 -0.932 1.935 -14.066 1.00 4.34 O ATOM 0 H GLY A 71 -1.319 -0.308 -14.947 1.00 45.11 H new ATOM 0 HA2 GLY A 71 -3.653 0.850 -15.205 1.00 74.12 H new ATOM 0 HA3 GLY A 71 -3.607 0.713 -13.458 1.00 74.12 H new ATOM 85 N ARG A 72 -2.788 3.105 -14.431 1.00 54.33 N ATOM 86 CA ARG A 72 -2.165 4.398 -14.393 1.00 73.14 C ATOM 87 C ARG A 72 -2.179 4.880 -12.957 1.00 5.54 C ATOM 88 O ARG A 72 -1.182 5.395 -12.427 1.00 15.05 O ATOM 89 CB ARG A 72 -2.968 5.343 -15.283 1.00 63.14 C ATOM 90 CG ARG A 72 -3.043 4.876 -16.725 1.00 12.11 C ATOM 91 CD ARG A 72 -3.998 5.715 -17.542 1.00 71.30 C ATOM 92 NE ARG A 72 -3.974 5.331 -18.956 1.00 61.14 N ATOM 93 CZ ARG A 72 -5.028 5.328 -19.775 1.00 42.12 C ATOM 94 NH1 ARG A 72 -6.252 5.532 -19.297 1.00 23.44 N ATOM 95 NH2 ARG A 72 -4.861 5.074 -21.067 1.00 22.33 N ATOM 0 H ARG A 72 -3.794 3.143 -14.594 1.00 54.33 H new ATOM 0 HA ARG A 72 -1.137 4.359 -14.752 1.00 73.14 H new ATOM 0 HB2 ARG A 72 -3.978 5.439 -14.884 1.00 63.14 H new ATOM 0 HB3 ARG A 72 -2.517 6.335 -15.251 1.00 63.14 H new ATOM 0 HG2 ARG A 72 -2.050 4.918 -17.172 1.00 12.11 H new ATOM 0 HG3 ARG A 72 -3.361 3.834 -16.753 1.00 12.11 H new ATOM 0 HD2 ARG A 72 -5.009 5.603 -17.150 1.00 71.30 H new ATOM 0 HD3 ARG A 72 -3.733 6.768 -17.445 1.00 71.30 H new ATOM 0 HE ARG A 72 -3.077 5.042 -19.347 1.00 61.14 H new ATOM 0 HH11 ARG A 72 -6.390 5.692 -18.299 1.00 23.44 H new ATOM 0 HH12 ARG A 72 -7.053 5.528 -19.928 1.00 23.44 H new ATOM 0 HH21 ARG A 72 -3.928 4.882 -21.433 1.00 22.33 H new ATOM 0 HH22 ARG A 72 -5.665 5.071 -21.694 1.00 22.33 H new ATOM 109 N GLY A 73 -3.296 4.662 -12.325 1.00 55.43 N ATOM 110 CA GLY A 73 -3.476 5.028 -10.969 1.00 2.44 C ATOM 111 C GLY A 73 -4.192 3.937 -10.261 1.00 30.13 C ATOM 112 O GLY A 73 -4.905 3.154 -10.894 1.00 13.41 O ATOM 0 H GLY A 73 -4.111 4.220 -12.751 1.00 55.43 H new ATOM 0 HA2 GLY A 73 -2.510 5.211 -10.498 1.00 2.44 H new ATOM 0 HA3 GLY A 73 -4.044 5.956 -10.902 1.00 2.44 H new ATOM 116 N ALA A 74 -4.004 3.851 -8.988 1.00 10.55 N ATOM 117 CA ALA A 74 -4.630 2.844 -8.192 1.00 51.55 C ATOM 118 C ALA A 74 -4.861 3.430 -6.843 1.00 51.34 C ATOM 119 O ALA A 74 -4.477 4.588 -6.605 1.00 71.14 O ATOM 120 CB ALA A 74 -3.749 1.597 -8.105 1.00 23.13 C ATOM 0 H ALA A 74 -3.404 4.485 -8.461 1.00 10.55 H new ATOM 0 HA ALA A 74 -5.575 2.533 -8.638 1.00 51.55 H new ATOM 0 HB1 ALA A 74 -4.245 0.843 -7.494 1.00 23.13 H new ATOM 0 HB2 ALA A 74 -3.581 1.200 -9.106 1.00 23.13 H new ATOM 0 HB3 ALA A 74 -2.792 1.858 -7.653 1.00 23.13 H new ATOM 126 N ILE A 75 -5.464 2.676 -5.968 1.00 32.03 N ATOM 127 CA ILE A 75 -5.749 3.161 -4.654 1.00 75.21 C ATOM 128 C ILE A 75 -4.436 3.319 -3.902 1.00 33.24 C ATOM 129 O ILE A 75 -3.677 2.350 -3.720 1.00 51.54 O ATOM 130 CB ILE A 75 -6.729 2.261 -3.845 1.00 54.11 C ATOM 131 CG1 ILE A 75 -8.066 2.006 -4.579 1.00 3.42 C ATOM 132 CG2 ILE A 75 -7.026 2.912 -2.522 1.00 64.14 C ATOM 133 CD1 ILE A 75 -8.024 0.992 -5.714 1.00 11.15 C ATOM 0 H ILE A 75 -5.768 1.719 -6.145 1.00 32.03 H new ATOM 0 HA ILE A 75 -6.259 4.118 -4.765 1.00 75.21 H new ATOM 0 HB ILE A 75 -6.236 1.298 -3.714 1.00 54.11 H new ATOM 0 HG12 ILE A 75 -8.801 1.671 -3.847 1.00 3.42 H new ATOM 0 HG13 ILE A 75 -8.424 2.955 -4.979 1.00 3.42 H new ATOM 0 HG21 ILE A 75 -7.712 2.284 -1.953 1.00 64.14 H new ATOM 0 HG22 ILE A 75 -6.099 3.037 -1.962 1.00 64.14 H new ATOM 0 HG23 ILE A 75 -7.482 3.887 -2.691 1.00 64.14 H new ATOM 0 HD11 ILE A 75 -9.017 0.896 -6.153 1.00 11.15 H new ATOM 0 HD12 ILE A 75 -7.321 1.328 -6.476 1.00 11.15 H new ATOM 0 HD13 ILE A 75 -7.704 0.025 -5.326 1.00 11.15 H new ATOM 145 N ASP A 76 -4.172 4.518 -3.473 1.00 22.01 N ATOM 146 CA ASP A 76 -2.878 4.842 -2.924 1.00 71.33 C ATOM 147 C ASP A 76 -2.724 4.515 -1.465 1.00 51.23 C ATOM 148 O ASP A 76 -3.053 5.296 -0.571 1.00 22.13 O ATOM 149 CB ASP A 76 -2.405 6.256 -3.251 1.00 2.21 C ATOM 150 CG ASP A 76 -1.025 6.549 -2.671 1.00 33.34 C ATOM 151 OD1 ASP A 76 -0.883 7.547 -1.933 1.00 54.13 O ATOM 152 OD2 ASP A 76 -0.056 5.764 -2.918 1.00 20.32 O ATOM 0 H ASP A 76 -4.834 5.293 -3.491 1.00 22.01 H new ATOM 0 HA ASP A 76 -2.202 4.167 -3.448 1.00 71.33 H new ATOM 0 HB2 ASP A 76 -2.378 6.388 -4.333 1.00 2.21 H new ATOM 0 HB3 ASP A 76 -3.123 6.977 -2.860 1.00 2.21 H new ATOM 157 N ARG A 77 -2.350 3.304 -1.269 1.00 0.41 N ATOM 158 CA ARG A 77 -1.888 2.753 -0.016 1.00 3.30 C ATOM 159 C ARG A 77 -0.744 1.920 -0.442 1.00 14.34 C ATOM 160 O ARG A 77 0.402 2.184 -0.128 1.00 61.24 O ATOM 161 CB ARG A 77 -2.904 1.804 0.697 1.00 5.10 C ATOM 162 CG ARG A 77 -4.147 2.415 1.319 1.00 24.50 C ATOM 163 CD ARG A 77 -5.071 2.989 0.285 1.00 42.04 C ATOM 164 NE ARG A 77 -6.316 3.493 0.846 1.00 25.14 N ATOM 165 CZ ARG A 77 -6.721 4.765 0.801 1.00 45.14 C ATOM 166 NH1 ARG A 77 -5.894 5.728 0.369 1.00 3.40 N ATOM 167 NH2 ARG A 77 -7.945 5.069 1.210 1.00 12.03 N ATOM 0 H ARG A 77 -2.353 2.613 -2.019 1.00 0.41 H new ATOM 0 HA ARG A 77 -1.689 3.555 0.694 1.00 3.30 H new ATOM 0 HB2 ARG A 77 -3.228 1.058 -0.029 1.00 5.10 H new ATOM 0 HB3 ARG A 77 -2.367 1.272 1.482 1.00 5.10 H new ATOM 0 HG2 ARG A 77 -4.675 1.655 1.895 1.00 24.50 H new ATOM 0 HG3 ARG A 77 -3.855 3.198 2.018 1.00 24.50 H new ATOM 0 HD2 ARG A 77 -4.562 3.798 -0.239 1.00 42.04 H new ATOM 0 HD3 ARG A 77 -5.298 2.223 -0.456 1.00 42.04 H new ATOM 0 HE ARG A 77 -6.928 2.822 1.310 1.00 25.14 H new ATOM 0 HH11 ARG A 77 -4.947 5.492 0.071 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -6.212 6.697 0.338 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -8.565 4.335 1.554 1.00 12.03 H new ATOM 0 HH22 ARG A 77 -8.267 6.036 1.181 1.00 12.03 H new ATOM 181 N GLU A 78 -1.090 0.969 -1.270 1.00 22.14 N ATOM 182 CA GLU A 78 -0.190 0.052 -1.846 1.00 31.22 C ATOM 183 C GLU A 78 -0.443 0.049 -3.340 1.00 35.12 C ATOM 184 O GLU A 78 -1.409 -0.553 -3.806 1.00 41.12 O ATOM 185 CB GLU A 78 -0.475 -1.327 -1.266 1.00 42.13 C ATOM 186 CG GLU A 78 0.416 -2.455 -1.764 1.00 1.11 C ATOM 187 CD GLU A 78 -0.033 -3.787 -1.229 1.00 24.12 C ATOM 188 OE1 GLU A 78 0.275 -4.107 -0.062 1.00 0.23 O ATOM 189 OE2 GLU A 78 -0.738 -4.531 -1.948 1.00 71.44 O ATOM 0 H GLU A 78 -2.056 0.821 -1.563 1.00 22.14 H new ATOM 0 HA GLU A 78 0.847 0.319 -1.641 1.00 31.22 H new ATOM 0 HB2 GLU A 78 -0.383 -1.270 -0.181 1.00 42.13 H new ATOM 0 HB3 GLU A 78 -1.511 -1.585 -1.485 1.00 42.13 H new ATOM 0 HG2 GLU A 78 0.404 -2.476 -2.854 1.00 1.11 H new ATOM 0 HG3 GLU A 78 1.446 -2.268 -1.460 1.00 1.11 H new ATOM 196 N GLN A 79 0.315 0.814 -4.062 1.00 21.53 N ATOM 197 CA GLN A 79 0.223 0.792 -5.496 1.00 34.32 C ATOM 198 C GLN A 79 1.324 -0.076 -6.027 1.00 43.13 C ATOM 199 O GLN A 79 2.470 0.368 -6.106 1.00 35.11 O ATOM 200 CB GLN A 79 0.324 2.190 -6.105 1.00 13.43 C ATOM 201 CG GLN A 79 -0.847 3.105 -5.804 1.00 24.25 C ATOM 202 CD GLN A 79 -0.708 4.445 -6.495 1.00 1.33 C ATOM 203 OE1 GLN A 79 -1.134 4.613 -7.646 1.00 72.54 O ATOM 204 NE2 GLN A 79 -0.156 5.411 -5.807 1.00 24.43 N ATOM 0 H GLN A 79 1.006 1.463 -3.686 1.00 21.53 H new ATOM 0 HA GLN A 79 -0.754 0.395 -5.773 1.00 34.32 H new ATOM 0 HB2 GLN A 79 1.237 2.662 -5.744 1.00 13.43 H new ATOM 0 HB3 GLN A 79 0.422 2.093 -7.186 1.00 13.43 H new ATOM 0 HG2 GLN A 79 -1.773 2.626 -6.123 1.00 24.25 H new ATOM 0 HG3 GLN A 79 -0.921 3.258 -4.727 1.00 24.25 H new ATOM 0 HE21 GLN A 79 0.183 5.234 -4.861 1.00 24.43 H new ATOM 0 HE22 GLN A 79 -0.065 6.341 -6.216 1.00 24.43 H new ATOM 213 N SER A 80 0.984 -1.307 -6.379 1.00 14.15 N ATOM 214 CA SER A 80 1.950 -2.300 -6.838 1.00 1.12 C ATOM 215 C SER A 80 2.849 -1.762 -7.958 1.00 10.23 C ATOM 216 O SER A 80 4.063 -1.957 -7.930 1.00 3.44 O ATOM 217 CB SER A 80 1.212 -3.562 -7.272 1.00 55.51 C ATOM 218 OG SER A 80 0.164 -3.238 -8.169 1.00 64.03 O ATOM 0 H SER A 80 0.024 -1.650 -6.355 1.00 14.15 H new ATOM 0 HA SER A 80 2.614 -2.541 -6.008 1.00 1.12 H new ATOM 0 HB2 SER A 80 1.908 -4.252 -7.750 1.00 55.51 H new ATOM 0 HB3 SER A 80 0.807 -4.072 -6.398 1.00 55.51 H new ATOM 0 HG SER A 80 -0.300 -4.058 -8.440 1.00 64.03 H new ATOM 224 N ALA A 81 2.241 -1.049 -8.902 1.00 20.03 N ATOM 225 CA ALA A 81 2.953 -0.433 -10.013 1.00 24.24 C ATOM 226 C ALA A 81 4.022 0.532 -9.507 1.00 50.52 C ATOM 227 O ALA A 81 5.208 0.372 -9.807 1.00 62.33 O ATOM 228 CB ALA A 81 1.973 0.295 -10.926 1.00 55.00 C ATOM 0 H ALA A 81 1.235 -0.883 -8.916 1.00 20.03 H new ATOM 0 HA ALA A 81 3.448 -1.221 -10.581 1.00 24.24 H new ATOM 0 HB1 ALA A 81 2.517 0.752 -11.753 1.00 55.00 H new ATOM 0 HB2 ALA A 81 1.245 -0.415 -11.318 1.00 55.00 H new ATOM 0 HB3 ALA A 81 1.456 1.070 -10.360 1.00 55.00 H new ATOM 234 N ALA A 82 3.600 1.481 -8.678 1.00 53.25 N ATOM 235 CA ALA A 82 4.486 2.505 -8.135 1.00 2.42 C ATOM 236 C ALA A 82 5.589 1.882 -7.292 1.00 25.45 C ATOM 237 O ALA A 82 6.725 2.337 -7.320 1.00 22.12 O ATOM 238 CB ALA A 82 3.699 3.516 -7.317 1.00 3.12 C ATOM 0 H ALA A 82 2.633 1.562 -8.363 1.00 53.25 H new ATOM 0 HA ALA A 82 4.952 3.024 -8.973 1.00 2.42 H new ATOM 0 HB1 ALA A 82 4.378 4.271 -6.921 1.00 3.12 H new ATOM 0 HB2 ALA A 82 2.953 3.995 -7.951 1.00 3.12 H new ATOM 0 HB3 ALA A 82 3.201 3.007 -6.492 1.00 3.12 H new ATOM 244 N ILE A 83 5.248 0.825 -6.570 1.00 32.33 N ATOM 245 CA ILE A 83 6.209 0.109 -5.749 1.00 51.34 C ATOM 246 C ILE A 83 7.298 -0.525 -6.624 1.00 64.23 C ATOM 247 O ILE A 83 8.474 -0.481 -6.275 1.00 13.40 O ATOM 248 CB ILE A 83 5.516 -0.958 -4.846 1.00 2.12 C ATOM 249 CG1 ILE A 83 4.525 -0.262 -3.900 1.00 33.25 C ATOM 250 CG2 ILE A 83 6.550 -1.750 -4.042 1.00 30.05 C ATOM 251 CD1 ILE A 83 3.696 -1.198 -3.049 1.00 2.32 C ATOM 0 H ILE A 83 4.303 0.442 -6.537 1.00 32.33 H new ATOM 0 HA ILE A 83 6.682 0.831 -5.084 1.00 51.34 H new ATOM 0 HB ILE A 83 4.978 -1.660 -5.483 1.00 2.12 H new ATOM 0 HG12 ILE A 83 5.081 0.407 -3.243 1.00 33.25 H new ATOM 0 HG13 ILE A 83 3.853 0.358 -4.493 1.00 33.25 H new ATOM 0 HG21 ILE A 83 6.041 -2.487 -3.421 1.00 30.05 H new ATOM 0 HG22 ILE A 83 7.230 -2.259 -4.725 1.00 30.05 H new ATOM 0 HG23 ILE A 83 7.116 -1.069 -3.407 1.00 30.05 H new ATOM 0 HD11 ILE A 83 3.027 -0.617 -2.415 1.00 2.32 H new ATOM 0 HD12 ILE A 83 3.108 -1.851 -3.694 1.00 2.32 H new ATOM 0 HD13 ILE A 83 4.355 -1.802 -2.424 1.00 2.32 H new ATOM 263 N ARG A 84 6.907 -1.068 -7.789 1.00 42.32 N ATOM 264 CA ARG A 84 7.887 -1.649 -8.724 1.00 62.12 C ATOM 265 C ARG A 84 8.803 -0.554 -9.204 1.00 31.42 C ATOM 266 O ARG A 84 10.017 -0.707 -9.216 1.00 35.23 O ATOM 267 CB ARG A 84 7.250 -2.196 -9.989 1.00 43.21 C ATOM 268 CG ARG A 84 6.127 -3.180 -9.844 1.00 21.21 C ATOM 269 CD ARG A 84 5.591 -3.549 -11.223 1.00 40.11 C ATOM 270 NE ARG A 84 5.434 -2.340 -12.046 1.00 43.30 N ATOM 271 CZ ARG A 84 4.411 -2.018 -12.807 1.00 62.14 C ATOM 272 NH1 ARG A 84 3.382 -2.841 -12.965 1.00 40.51 N ATOM 273 NH2 ARG A 84 4.432 -0.854 -13.418 1.00 63.20 N ATOM 0 H ARG A 84 5.938 -1.117 -8.103 1.00 42.32 H new ATOM 0 HA ARG A 84 8.388 -2.449 -8.180 1.00 62.12 H new ATOM 0 HB2 ARG A 84 6.880 -1.350 -10.569 1.00 43.21 H new ATOM 0 HB3 ARG A 84 8.034 -2.669 -10.580 1.00 43.21 H new ATOM 0 HG2 ARG A 84 6.477 -4.074 -9.327 1.00 21.21 H new ATOM 0 HG3 ARG A 84 5.331 -2.752 -9.236 1.00 21.21 H new ATOM 0 HD2 ARG A 84 6.273 -4.245 -11.712 1.00 40.11 H new ATOM 0 HD3 ARG A 84 4.632 -4.058 -11.125 1.00 40.11 H new ATOM 0 HE ARG A 84 6.207 -1.675 -12.024 1.00 43.30 H new ATOM 0 HH11 ARG A 84 3.374 -3.744 -12.491 1.00 40.51 H new ATOM 0 HH12 ARG A 84 2.599 -2.570 -13.560 1.00 40.51 H new ATOM 0 HH21 ARG A 84 5.228 -0.228 -13.295 1.00 63.20 H new ATOM 0 HH22 ARG A 84 3.653 -0.577 -14.015 1.00 63.20 H new ATOM 287 N GLU A 85 8.192 0.553 -9.605 1.00 51.11 N ATOM 288 CA GLU A 85 8.913 1.682 -10.170 1.00 73.21 C ATOM 289 C GLU A 85 9.908 2.228 -9.150 1.00 44.34 C ATOM 290 O GLU A 85 11.069 2.457 -9.471 1.00 13.11 O ATOM 291 CB GLU A 85 7.953 2.795 -10.624 1.00 53.21 C ATOM 292 CG GLU A 85 6.817 2.344 -11.552 1.00 12.14 C ATOM 293 CD GLU A 85 7.272 1.565 -12.770 1.00 72.50 C ATOM 294 OE1 GLU A 85 8.022 2.108 -13.606 1.00 73.34 O ATOM 295 OE2 GLU A 85 6.836 0.403 -12.956 1.00 10.22 O ATOM 0 H GLU A 85 7.183 0.692 -9.547 1.00 51.11 H new ATOM 0 HA GLU A 85 9.453 1.330 -11.049 1.00 73.21 H new ATOM 0 HB2 GLU A 85 7.515 3.258 -9.739 1.00 53.21 H new ATOM 0 HB3 GLU A 85 8.532 3.566 -11.133 1.00 53.21 H new ATOM 0 HG2 GLU A 85 6.122 1.728 -10.982 1.00 12.14 H new ATOM 0 HG3 GLU A 85 6.265 3.223 -11.884 1.00 12.14 H new ATOM 302 N TRP A 86 9.445 2.390 -7.915 1.00 42.21 N ATOM 303 CA TRP A 86 10.272 2.823 -6.796 1.00 10.11 C ATOM 304 C TRP A 86 11.438 1.850 -6.595 1.00 3.12 C ATOM 305 O TRP A 86 12.603 2.254 -6.443 1.00 40.14 O ATOM 306 CB TRP A 86 9.404 2.897 -5.518 1.00 51.23 C ATOM 307 CG TRP A 86 10.173 3.162 -4.259 1.00 53.25 C ATOM 308 CD1 TRP A 86 10.531 4.368 -3.753 1.00 54.50 C ATOM 309 CD2 TRP A 86 10.675 2.178 -3.346 1.00 54.00 C ATOM 310 NE1 TRP A 86 11.246 4.199 -2.596 1.00 41.23 N ATOM 311 CE2 TRP A 86 11.341 2.860 -2.322 1.00 25.52 C ATOM 312 CE3 TRP A 86 10.624 0.784 -3.306 1.00 61.41 C ATOM 313 CZ2 TRP A 86 11.962 2.195 -1.272 1.00 14.21 C ATOM 314 CZ3 TRP A 86 11.237 0.130 -2.262 1.00 24.32 C ATOM 315 CH2 TRP A 86 11.898 0.837 -1.259 1.00 55.41 C ATOM 0 H TRP A 86 8.472 2.222 -7.660 1.00 42.21 H new ATOM 0 HA TRP A 86 10.682 3.810 -7.008 1.00 10.11 H new ATOM 0 HB2 TRP A 86 8.658 3.682 -5.645 1.00 51.23 H new ATOM 0 HB3 TRP A 86 8.862 1.958 -5.407 1.00 51.23 H new ATOM 0 HD1 TRP A 86 10.288 5.322 -4.197 1.00 54.50 H new ATOM 0 HE1 TRP A 86 11.643 4.949 -2.030 1.00 41.23 H new ATOM 0 HE3 TRP A 86 10.113 0.229 -4.079 1.00 61.41 H new ATOM 0 HZ2 TRP A 86 12.477 2.738 -0.493 1.00 14.21 H new ATOM 0 HZ3 TRP A 86 11.205 -0.949 -2.219 1.00 24.32 H new ATOM 0 HH2 TRP A 86 12.370 0.294 -0.454 1.00 55.41 H new ATOM 326 N ALA A 87 11.123 0.581 -6.618 1.00 33.23 N ATOM 327 CA ALA A 87 12.093 -0.467 -6.444 1.00 4.11 C ATOM 328 C ALA A 87 13.150 -0.416 -7.540 1.00 54.35 C ATOM 329 O ALA A 87 14.329 -0.521 -7.262 1.00 74.44 O ATOM 330 CB ALA A 87 11.392 -1.798 -6.433 1.00 34.24 C ATOM 0 H ALA A 87 10.171 0.242 -6.760 1.00 33.23 H new ATOM 0 HA ALA A 87 12.604 -0.327 -5.491 1.00 4.11 H new ATOM 0 HB1 ALA A 87 12.125 -2.594 -6.301 1.00 34.24 H new ATOM 0 HB2 ALA A 87 10.675 -1.825 -5.612 1.00 34.24 H new ATOM 0 HB3 ALA A 87 10.867 -1.941 -7.378 1.00 34.24 H new ATOM 336 N ARG A 88 12.725 -0.216 -8.767 1.00 34.13 N ATOM 337 CA ARG A 88 13.645 -0.118 -9.901 1.00 73.31 C ATOM 338 C ARG A 88 14.471 1.159 -9.803 1.00 31.30 C ATOM 339 O ARG A 88 15.656 1.168 -10.138 1.00 55.34 O ATOM 340 CB ARG A 88 12.879 -0.167 -11.219 1.00 0.24 C ATOM 341 CG ARG A 88 12.099 -1.454 -11.399 1.00 4.55 C ATOM 342 CD ARG A 88 11.278 -1.452 -12.666 1.00 53.33 C ATOM 343 NE ARG A 88 12.103 -1.428 -13.877 1.00 63.12 N ATOM 344 CZ ARG A 88 11.762 -2.018 -15.029 1.00 52.30 C ATOM 345 NH1 ARG A 88 10.574 -2.593 -15.161 1.00 50.32 N ATOM 346 NH2 ARG A 88 12.594 -1.997 -16.053 1.00 31.44 N ATOM 0 H ARG A 88 11.741 -0.116 -9.017 1.00 34.13 H new ATOM 0 HA ARG A 88 14.324 -0.970 -9.872 1.00 73.31 H new ATOM 0 HB2 ARG A 88 12.192 0.678 -11.266 1.00 0.24 H new ATOM 0 HB3 ARG A 88 13.580 -0.054 -12.046 1.00 0.24 H new ATOM 0 HG2 ARG A 88 12.791 -2.296 -11.418 1.00 4.55 H new ATOM 0 HG3 ARG A 88 11.441 -1.601 -10.542 1.00 4.55 H new ATOM 0 HD2 ARG A 88 10.642 -2.337 -12.683 1.00 53.33 H new ATOM 0 HD3 ARG A 88 10.618 -0.585 -12.664 1.00 53.33 H new ATOM 0 HE ARG A 88 12.993 -0.931 -13.840 1.00 63.12 H new ATOM 0 HH11 ARG A 88 9.915 -2.587 -14.382 1.00 50.32 H new ATOM 0 HH12 ARG A 88 10.319 -3.041 -16.041 1.00 50.32 H new ATOM 0 HH21 ARG A 88 13.497 -1.531 -15.967 1.00 31.44 H new ATOM 0 HH22 ARG A 88 12.334 -2.447 -16.931 1.00 31.44 H new ATOM 360 N ARG A 89 13.837 2.215 -9.305 1.00 44.11 N ATOM 361 CA ARG A 89 14.475 3.512 -9.074 1.00 72.34 C ATOM 362 C ARG A 89 15.632 3.360 -8.076 1.00 21.00 C ATOM 363 O ARG A 89 16.684 3.988 -8.214 1.00 74.43 O ATOM 364 CB ARG A 89 13.425 4.511 -8.550 1.00 15.01 C ATOM 365 CG ARG A 89 13.925 5.921 -8.271 1.00 45.11 C ATOM 366 CD ARG A 89 12.787 6.791 -7.762 1.00 3.34 C ATOM 367 NE ARG A 89 13.209 8.161 -7.442 1.00 24.44 N ATOM 368 CZ ARG A 89 12.409 9.104 -6.910 1.00 70.11 C ATOM 369 NH1 ARG A 89 11.133 8.844 -6.679 1.00 31.34 N ATOM 370 NH2 ARG A 89 12.897 10.304 -6.619 1.00 52.51 N ATOM 0 H ARG A 89 12.851 2.197 -9.046 1.00 44.11 H new ATOM 0 HA ARG A 89 14.884 3.891 -10.010 1.00 72.34 H new ATOM 0 HB2 ARG A 89 12.616 4.571 -9.277 1.00 15.01 H new ATOM 0 HB3 ARG A 89 12.998 4.110 -7.631 1.00 15.01 H new ATOM 0 HG2 ARG A 89 14.727 5.891 -7.534 1.00 45.11 H new ATOM 0 HG3 ARG A 89 14.344 6.353 -9.180 1.00 45.11 H new ATOM 0 HD2 ARG A 89 11.999 6.826 -8.515 1.00 3.34 H new ATOM 0 HD3 ARG A 89 12.357 6.332 -6.872 1.00 3.34 H new ATOM 0 HE ARG A 89 14.177 8.416 -7.637 1.00 24.44 H new ATOM 0 HH11 ARG A 89 10.751 7.925 -6.904 1.00 31.34 H new ATOM 0 HH12 ARG A 89 10.531 9.562 -6.276 1.00 31.34 H new ATOM 0 HH21 ARG A 89 13.879 10.512 -6.799 1.00 52.51 H new ATOM 0 HH22 ARG A 89 12.290 11.018 -6.216 1.00 52.51 H new ATOM 384 N ASN A 90 15.434 2.513 -7.088 1.00 35.34 N ATOM 385 CA ASN A 90 16.479 2.224 -6.110 1.00 44.22 C ATOM 386 C ASN A 90 17.449 1.184 -6.637 1.00 4.21 C ATOM 387 O ASN A 90 18.659 1.285 -6.435 1.00 2.13 O ATOM 388 CB ASN A 90 15.895 1.751 -4.779 1.00 41.10 C ATOM 389 CG ASN A 90 15.230 2.849 -3.985 1.00 52.01 C ATOM 390 OD1 ASN A 90 15.867 3.546 -3.204 1.00 24.50 O ATOM 391 ND2 ASN A 90 13.959 3.002 -4.156 1.00 61.45 N ATOM 0 H ASN A 90 14.561 2.009 -6.935 1.00 35.34 H new ATOM 0 HA ASN A 90 17.015 3.157 -5.939 1.00 44.22 H new ATOM 0 HB2 ASN A 90 15.168 0.962 -4.971 1.00 41.10 H new ATOM 0 HB3 ASN A 90 16.691 1.311 -4.178 1.00 41.10 H new ATOM 0 HD21 ASN A 90 13.457 3.719 -3.633 1.00 61.45 H new ATOM 0 HD22 ASN A 90 13.457 2.405 -4.814 1.00 61.45 H new ATOM 398 N GLY A 91 16.926 0.209 -7.319 1.00 41.50 N ATOM 399 CA GLY A 91 17.740 -0.848 -7.845 1.00 42.32 C ATOM 400 C GLY A 91 17.509 -2.129 -7.087 1.00 25.14 C ATOM 401 O GLY A 91 18.451 -2.811 -6.699 1.00 32.45 O ATOM 0 H GLY A 91 15.931 0.123 -7.526 1.00 41.50 H new ATOM 0 HA2 GLY A 91 17.512 -0.998 -8.900 1.00 42.32 H new ATOM 0 HA3 GLY A 91 18.792 -0.568 -7.783 1.00 42.32 H new ATOM 405 N HIS A 92 16.257 -2.432 -6.837 1.00 54.15 N ATOM 406 CA HIS A 92 15.895 -3.646 -6.138 1.00 40.51 C ATOM 407 C HIS A 92 15.421 -4.661 -7.148 1.00 74.12 C ATOM 408 O HIS A 92 15.083 -4.307 -8.297 1.00 23.00 O ATOM 409 CB HIS A 92 14.768 -3.415 -5.110 1.00 71.30 C ATOM 410 CG HIS A 92 15.011 -2.350 -4.075 1.00 74.20 C ATOM 411 ND1 HIS A 92 16.232 -2.069 -3.510 1.00 71.12 N ATOM 412 CD2 HIS A 92 14.139 -1.481 -3.516 1.00 75.20 C ATOM 413 CE1 HIS A 92 16.065 -1.068 -2.650 1.00 34.04 C ATOM 414 NE2 HIS A 92 14.811 -0.672 -2.613 1.00 42.42 N ATOM 0 H HIS A 92 15.465 -1.850 -7.109 1.00 54.15 H new ATOM 0 HA HIS A 92 16.775 -3.996 -5.599 1.00 40.51 H new ATOM 0 HB2 HIS A 92 13.858 -3.161 -5.653 1.00 71.30 H new ATOM 0 HB3 HIS A 92 14.579 -4.356 -4.593 1.00 71.30 H new ATOM 0 HD2 HIS A 92 13.084 -1.426 -3.738 1.00 75.20 H new ATOM 0 HE1 HIS A 92 16.858 -0.636 -2.058 1.00 34.04 H new ATOM 0 HE2 HIS A 92 14.416 0.074 -2.040 1.00 42.42 H new ATOM 422 N ASN A 93 15.370 -5.889 -6.740 1.00 23.44 N ATOM 423 CA ASN A 93 14.913 -6.953 -7.596 1.00 51.13 C ATOM 424 C ASN A 93 13.443 -7.168 -7.360 1.00 70.52 C ATOM 425 O ASN A 93 13.041 -7.685 -6.317 1.00 74.22 O ATOM 426 CB ASN A 93 15.689 -8.251 -7.335 1.00 2.42 C ATOM 427 CG ASN A 93 17.167 -8.127 -7.643 1.00 11.15 C ATOM 428 OD1 ASN A 93 17.575 -7.380 -8.537 1.00 64.32 O ATOM 429 ND2 ASN A 93 17.979 -8.826 -6.905 1.00 64.04 N ATOM 0 H ASN A 93 15.643 -6.189 -5.804 1.00 23.44 H new ATOM 0 HA ASN A 93 15.087 -6.671 -8.635 1.00 51.13 H new ATOM 0 HB2 ASN A 93 15.564 -8.540 -6.291 1.00 2.42 H new ATOM 0 HB3 ASN A 93 15.263 -9.051 -7.940 1.00 2.42 H new ATOM 0 HD21 ASN A 93 18.986 -8.766 -7.057 1.00 64.04 H new ATOM 0 HD22 ASN A 93 17.609 -9.434 -6.174 1.00 64.04 H new ATOM 436 N VAL A 94 12.646 -6.708 -8.283 1.00 74.41 N ATOM 437 CA VAL A 94 11.214 -6.864 -8.196 1.00 10.53 C ATOM 438 C VAL A 94 10.867 -8.221 -8.749 1.00 61.11 C ATOM 439 O VAL A 94 10.137 -8.996 -8.129 1.00 44.14 O ATOM 440 CB VAL A 94 10.468 -5.786 -9.033 1.00 63.40 C ATOM 441 CG1 VAL A 94 8.958 -5.877 -8.840 1.00 51.51 C ATOM 442 CG2 VAL A 94 10.971 -4.394 -8.712 1.00 44.04 C ATOM 0 H VAL A 94 12.966 -6.215 -9.117 1.00 74.41 H new ATOM 0 HA VAL A 94 10.910 -6.756 -7.155 1.00 10.53 H new ATOM 0 HB VAL A 94 10.682 -5.985 -10.083 1.00 63.40 H new ATOM 0 HG11 VAL A 94 8.468 -5.110 -9.439 1.00 51.51 H new ATOM 0 HG12 VAL A 94 8.610 -6.861 -9.155 1.00 51.51 H new ATOM 0 HG13 VAL A 94 8.716 -5.726 -7.788 1.00 51.51 H new ATOM 0 HG21 VAL A 94 10.430 -3.664 -9.313 1.00 44.04 H new ATOM 0 HG22 VAL A 94 10.810 -4.184 -7.655 1.00 44.04 H new ATOM 0 HG23 VAL A 94 12.036 -4.331 -8.937 1.00 44.04 H new ATOM 452 N SER A 95 11.462 -8.498 -9.901 1.00 22.35 N ATOM 453 CA SER A 95 11.240 -9.691 -10.665 1.00 50.53 C ATOM 454 C SER A 95 9.817 -9.720 -11.200 1.00 53.41 C ATOM 455 O SER A 95 8.878 -10.139 -10.526 1.00 23.32 O ATOM 456 CB SER A 95 11.585 -10.978 -9.878 1.00 43.45 C ATOM 457 OG SER A 95 11.464 -12.139 -10.700 1.00 1.13 O ATOM 0 H SER A 95 12.135 -7.866 -10.335 1.00 22.35 H new ATOM 0 HA SER A 95 11.926 -9.668 -11.512 1.00 50.53 H new ATOM 0 HB2 SER A 95 12.602 -10.908 -9.491 1.00 43.45 H new ATOM 0 HB3 SER A 95 10.922 -11.069 -9.017 1.00 43.45 H new ATOM 0 HG SER A 95 11.690 -12.936 -10.176 1.00 1.13 H new ATOM 463 N THR A 96 9.652 -9.283 -12.428 1.00 10.50 N ATOM 464 CA THR A 96 8.360 -9.273 -13.060 1.00 51.13 C ATOM 465 C THR A 96 8.015 -10.652 -13.628 1.00 64.31 C ATOM 466 O THR A 96 7.213 -10.791 -14.531 1.00 4.44 O ATOM 467 CB THR A 96 8.313 -8.191 -14.140 1.00 23.34 C ATOM 468 OG1 THR A 96 9.494 -8.277 -14.964 1.00 3.31 O ATOM 469 CG2 THR A 96 8.224 -6.811 -13.498 1.00 0.43 C ATOM 0 H THR A 96 10.409 -8.927 -13.012 1.00 10.50 H new ATOM 0 HA THR A 96 7.605 -9.037 -12.310 1.00 51.13 H new ATOM 0 HB THR A 96 7.430 -8.345 -14.761 1.00 23.34 H new ATOM 0 HG1 THR A 96 9.461 -7.584 -15.656 1.00 3.31 H new ATOM 0 HG21 THR A 96 8.191 -6.049 -14.277 1.00 0.43 H new ATOM 0 HG22 THR A 96 7.320 -6.749 -12.892 1.00 0.43 H new ATOM 0 HG23 THR A 96 9.097 -6.647 -12.866 1.00 0.43 H new ATOM 477 N ARG A 97 8.649 -11.662 -13.058 1.00 21.23 N ATOM 478 CA ARG A 97 8.395 -13.047 -13.360 1.00 13.22 C ATOM 479 C ARG A 97 7.732 -13.678 -12.140 1.00 50.21 C ATOM 480 O ARG A 97 7.672 -14.889 -11.984 1.00 63.02 O ATOM 481 CB ARG A 97 9.684 -13.793 -13.754 1.00 74.31 C ATOM 482 CG ARG A 97 10.208 -13.483 -15.165 1.00 54.51 C ATOM 483 CD ARG A 97 10.733 -12.060 -15.314 1.00 61.42 C ATOM 484 NE ARG A 97 11.027 -11.709 -16.716 1.00 72.10 N ATOM 485 CZ ARG A 97 11.754 -10.643 -17.105 1.00 21.23 C ATOM 486 NH1 ARG A 97 12.321 -9.852 -16.197 1.00 74.04 N ATOM 487 NH2 ARG A 97 11.909 -10.369 -18.400 1.00 31.52 N ATOM 0 H ARG A 97 9.374 -11.530 -12.353 1.00 21.23 H new ATOM 0 HA ARG A 97 7.733 -13.120 -14.223 1.00 13.22 H new ATOM 0 HB2 ARG A 97 10.463 -13.548 -13.032 1.00 74.31 H new ATOM 0 HB3 ARG A 97 9.503 -14.865 -13.677 1.00 74.31 H new ATOM 0 HG2 ARG A 97 11.005 -14.185 -15.411 1.00 54.51 H new ATOM 0 HG3 ARG A 97 9.407 -13.645 -15.886 1.00 54.51 H new ATOM 0 HD2 ARG A 97 9.998 -11.361 -14.915 1.00 61.42 H new ATOM 0 HD3 ARG A 97 11.638 -11.946 -14.717 1.00 61.42 H new ATOM 0 HE ARG A 97 10.653 -12.317 -17.444 1.00 72.10 H new ATOM 0 HH11 ARG A 97 12.206 -10.052 -15.203 1.00 74.04 H new ATOM 0 HH12 ARG A 97 12.871 -9.046 -16.495 1.00 74.04 H new ATOM 0 HH21 ARG A 97 11.476 -10.968 -19.103 1.00 31.52 H new ATOM 0 HH22 ARG A 97 12.460 -9.561 -18.688 1.00 31.52 H new ATOM 501 N GLY A 98 7.222 -12.810 -11.298 1.00 54.45 N ATOM 502 CA GLY A 98 6.494 -13.181 -10.125 1.00 63.34 C ATOM 503 C GLY A 98 5.575 -12.050 -9.751 1.00 2.35 C ATOM 504 O GLY A 98 5.013 -11.398 -10.644 1.00 51.24 O ATOM 0 H GLY A 98 7.309 -11.801 -11.421 1.00 54.45 H new ATOM 0 HA2 GLY A 98 5.920 -14.090 -10.308 1.00 63.34 H new ATOM 0 HA3 GLY A 98 7.181 -13.397 -9.306 1.00 63.34 H new ATOM 508 N ARG A 99 5.432 -11.799 -8.477 1.00 65.21 N ATOM 509 CA ARG A 99 4.643 -10.683 -7.991 1.00 50.31 C ATOM 510 C ARG A 99 5.567 -9.664 -7.334 1.00 73.25 C ATOM 511 O ARG A 99 6.763 -9.661 -7.592 1.00 5.41 O ATOM 512 CB ARG A 99 3.570 -11.146 -7.006 1.00 1.41 C ATOM 513 CG ARG A 99 2.426 -11.908 -7.631 1.00 25.25 C ATOM 514 CD ARG A 99 1.343 -12.181 -6.603 1.00 3.23 C ATOM 515 NE ARG A 99 0.869 -10.933 -5.956 1.00 61.34 N ATOM 516 CZ ARG A 99 -0.391 -10.475 -5.987 1.00 14.35 C ATOM 517 NH1 ARG A 99 -1.299 -11.069 -6.745 1.00 53.42 N ATOM 518 NH2 ARG A 99 -0.723 -9.392 -5.286 1.00 20.12 N ATOM 0 H ARG A 99 5.858 -12.360 -7.740 1.00 65.21 H new ATOM 0 HA ARG A 99 4.132 -10.222 -8.836 1.00 50.31 H new ATOM 0 HB2 ARG A 99 4.038 -11.776 -6.250 1.00 1.41 H new ATOM 0 HB3 ARG A 99 3.169 -10.274 -6.490 1.00 1.41 H new ATOM 0 HG2 ARG A 99 2.011 -11.336 -8.461 1.00 25.25 H new ATOM 0 HG3 ARG A 99 2.790 -12.849 -8.043 1.00 25.25 H new ATOM 0 HD2 ARG A 99 0.503 -12.682 -7.084 1.00 3.23 H new ATOM 0 HD3 ARG A 99 1.727 -12.861 -5.843 1.00 3.23 H new ATOM 0 HE ARG A 99 1.557 -10.379 -5.446 1.00 61.34 H new ATOM 0 HH11 ARG A 99 -1.042 -11.879 -7.309 1.00 53.42 H new ATOM 0 HH12 ARG A 99 -2.256 -10.717 -6.765 1.00 53.42 H new ATOM 0 HH21 ARG A 99 -0.019 -8.911 -4.726 1.00 20.12 H new ATOM 0 HH22 ARG A 99 -1.681 -9.043 -5.309 1.00 20.12 H new ATOM 532 N ILE A 100 5.030 -8.809 -6.501 1.00 51.10 N ATOM 533 CA ILE A 100 5.828 -7.789 -5.852 1.00 33.43 C ATOM 534 C ILE A 100 6.430 -8.360 -4.559 1.00 60.31 C ATOM 535 O ILE A 100 5.698 -8.978 -3.761 1.00 10.41 O ATOM 536 CB ILE A 100 4.961 -6.558 -5.469 1.00 52.34 C ATOM 537 CG1 ILE A 100 4.096 -6.083 -6.649 1.00 5.43 C ATOM 538 CG2 ILE A 100 5.844 -5.424 -4.959 1.00 35.01 C ATOM 539 CD1 ILE A 100 4.873 -5.690 -7.878 1.00 53.52 C ATOM 0 H ILE A 100 4.041 -8.796 -6.253 1.00 51.10 H new ATOM 0 HA ILE A 100 6.608 -7.481 -6.548 1.00 33.43 H new ATOM 0 HB ILE A 100 4.285 -6.864 -4.670 1.00 52.34 H new ATOM 0 HG12 ILE A 100 3.399 -6.878 -6.915 1.00 5.43 H new ATOM 0 HG13 ILE A 100 3.499 -5.231 -6.325 1.00 5.43 H new ATOM 0 HG21 ILE A 100 5.222 -4.569 -4.695 1.00 35.01 H new ATOM 0 HG22 ILE A 100 6.394 -5.758 -4.079 1.00 35.01 H new ATOM 0 HG23 ILE A 100 6.549 -5.133 -5.738 1.00 35.01 H new ATOM 0 HD11 ILE A 100 4.182 -5.369 -8.658 1.00 53.52 H new ATOM 0 HD12 ILE A 100 5.551 -4.872 -7.634 1.00 53.52 H new ATOM 0 HD13 ILE A 100 5.449 -6.545 -8.233 1.00 53.52 H new ATOM 551 N PRO A 101 7.756 -8.214 -4.343 1.00 45.22 N ATOM 552 CA PRO A 101 8.399 -8.624 -3.096 1.00 2.10 C ATOM 553 C PRO A 101 7.844 -7.865 -1.907 1.00 13.45 C ATOM 554 O PRO A 101 7.845 -6.632 -1.878 1.00 53.14 O ATOM 555 CB PRO A 101 9.882 -8.292 -3.308 1.00 25.35 C ATOM 556 CG PRO A 101 10.045 -8.158 -4.779 1.00 55.04 C ATOM 557 CD PRO A 101 8.729 -7.665 -5.304 1.00 64.35 C ATOM 0 HA PRO A 101 8.229 -9.678 -2.877 1.00 2.10 H new ATOM 0 HB2 PRO A 101 10.156 -7.370 -2.796 1.00 25.35 H new ATOM 0 HB3 PRO A 101 10.522 -9.080 -2.911 1.00 25.35 H new ATOM 0 HG2 PRO A 101 10.846 -7.459 -5.020 1.00 55.04 H new ATOM 0 HG3 PRO A 101 10.310 -9.114 -5.230 1.00 55.04 H new ATOM 0 HD2 PRO A 101 8.691 -6.576 -5.338 1.00 64.35 H new ATOM 0 HD3 PRO A 101 8.540 -8.022 -6.316 1.00 64.35 H new ATOM 565 N ALA A 102 7.357 -8.615 -0.947 1.00 40.40 N ATOM 566 CA ALA A 102 6.784 -8.098 0.285 1.00 64.14 C ATOM 567 C ALA A 102 7.778 -7.245 1.024 1.00 32.41 C ATOM 568 O ALA A 102 7.427 -6.201 1.567 1.00 25.21 O ATOM 569 CB ALA A 102 6.330 -9.238 1.171 1.00 32.05 C ATOM 0 H ALA A 102 7.346 -9.634 -0.998 1.00 40.40 H new ATOM 0 HA ALA A 102 5.924 -7.481 0.024 1.00 64.14 H new ATOM 0 HB1 ALA A 102 5.903 -8.837 2.090 1.00 32.05 H new ATOM 0 HB2 ALA A 102 5.577 -9.827 0.648 1.00 32.05 H new ATOM 0 HB3 ALA A 102 7.183 -9.872 1.414 1.00 32.05 H new ATOM 575 N ASP A 103 9.038 -7.671 1.009 1.00 4.54 N ATOM 576 CA ASP A 103 10.088 -6.917 1.671 1.00 51.11 C ATOM 577 C ASP A 103 10.279 -5.593 0.981 1.00 23.52 C ATOM 578 O ASP A 103 10.533 -4.593 1.622 1.00 33.25 O ATOM 579 CB ASP A 103 11.403 -7.685 1.721 1.00 55.41 C ATOM 580 CG ASP A 103 12.446 -6.976 2.569 1.00 35.33 C ATOM 581 OD1 ASP A 103 12.176 -6.689 3.749 1.00 53.44 O ATOM 582 OD2 ASP A 103 13.566 -6.734 2.088 1.00 40.05 O ATOM 0 H ASP A 103 9.351 -8.526 0.549 1.00 4.54 H new ATOM 0 HA ASP A 103 9.776 -6.749 2.702 1.00 51.11 H new ATOM 0 HB2 ASP A 103 11.225 -8.682 2.124 1.00 55.41 H new ATOM 0 HB3 ASP A 103 11.786 -7.814 0.709 1.00 55.41 H new ATOM 587 N VAL A 104 10.079 -5.586 -0.331 1.00 63.50 N ATOM 588 CA VAL A 104 10.171 -4.354 -1.098 1.00 12.34 C ATOM 589 C VAL A 104 8.986 -3.435 -0.777 1.00 35.34 C ATOM 590 O VAL A 104 9.147 -2.231 -0.661 1.00 74.15 O ATOM 591 CB VAL A 104 10.292 -4.638 -2.625 1.00 23.43 C ATOM 592 CG1 VAL A 104 9.943 -3.416 -3.459 1.00 33.42 C ATOM 593 CG2 VAL A 104 11.710 -5.089 -2.951 1.00 42.31 C ATOM 0 H VAL A 104 9.854 -6.415 -0.882 1.00 63.50 H new ATOM 0 HA VAL A 104 11.084 -3.836 -0.805 1.00 12.34 H new ATOM 0 HB VAL A 104 9.580 -5.425 -2.873 1.00 23.43 H new ATOM 0 HG11 VAL A 104 10.040 -3.658 -4.517 1.00 33.42 H new ATOM 0 HG12 VAL A 104 8.917 -3.113 -3.249 1.00 33.42 H new ATOM 0 HG13 VAL A 104 10.621 -2.600 -3.210 1.00 33.42 H new ATOM 0 HG21 VAL A 104 11.792 -5.287 -4.020 1.00 42.31 H new ATOM 0 HG22 VAL A 104 12.414 -4.305 -2.672 1.00 42.31 H new ATOM 0 HG23 VAL A 104 11.940 -5.998 -2.395 1.00 42.31 H new ATOM 603 N ILE A 105 7.815 -4.023 -0.600 1.00 23.15 N ATOM 604 CA ILE A 105 6.614 -3.277 -0.220 1.00 32.32 C ATOM 605 C ILE A 105 6.819 -2.637 1.156 1.00 14.01 C ATOM 606 O ILE A 105 6.578 -1.446 1.347 1.00 40.03 O ATOM 607 CB ILE A 105 5.370 -4.207 -0.190 1.00 71.45 C ATOM 608 CG1 ILE A 105 5.148 -4.809 -1.577 1.00 52.31 C ATOM 609 CG2 ILE A 105 4.120 -3.456 0.283 1.00 75.04 C ATOM 610 CD1 ILE A 105 4.004 -5.808 -1.655 1.00 43.52 C ATOM 0 H ILE A 105 7.664 -5.025 -0.713 1.00 23.15 H new ATOM 0 HA ILE A 105 6.441 -2.498 -0.963 1.00 32.32 H new ATOM 0 HB ILE A 105 5.555 -5.009 0.524 1.00 71.45 H new ATOM 0 HG12 ILE A 105 4.957 -4.001 -2.283 1.00 52.31 H new ATOM 0 HG13 ILE A 105 6.066 -5.302 -1.897 1.00 52.31 H new ATOM 0 HG21 ILE A 105 3.268 -4.136 0.292 1.00 75.04 H new ATOM 0 HG22 ILE A 105 4.286 -3.070 1.289 1.00 75.04 H new ATOM 0 HG23 ILE A 105 3.915 -2.627 -0.395 1.00 75.04 H new ATOM 0 HD11 ILE A 105 3.918 -6.184 -2.674 1.00 43.52 H new ATOM 0 HD12 ILE A 105 4.199 -6.639 -0.977 1.00 43.52 H new ATOM 0 HD13 ILE A 105 3.073 -5.318 -1.370 1.00 43.52 H new ATOM 622 N ASP A 106 7.320 -3.423 2.082 1.00 71.33 N ATOM 623 CA ASP A 106 7.596 -2.963 3.435 1.00 2.21 C ATOM 624 C ASP A 106 8.669 -1.888 3.420 1.00 4.32 C ATOM 625 O ASP A 106 8.528 -0.856 4.078 1.00 3.34 O ATOM 626 CB ASP A 106 8.001 -4.145 4.316 1.00 33.02 C ATOM 627 CG ASP A 106 8.564 -3.745 5.659 1.00 23.24 C ATOM 628 OD1 ASP A 106 7.824 -3.194 6.503 1.00 54.30 O ATOM 629 OD2 ASP A 106 9.765 -4.020 5.904 1.00 32.40 O ATOM 0 H ASP A 106 7.550 -4.404 1.923 1.00 71.33 H new ATOM 0 HA ASP A 106 6.692 -2.522 3.855 1.00 2.21 H new ATOM 0 HB2 ASP A 106 7.131 -4.783 4.473 1.00 33.02 H new ATOM 0 HB3 ASP A 106 8.743 -4.743 3.786 1.00 33.02 H new ATOM 634 N ALA A 107 9.701 -2.116 2.627 1.00 21.02 N ATOM 635 CA ALA A 107 10.777 -1.160 2.442 1.00 52.41 C ATOM 636 C ALA A 107 10.235 0.139 1.861 1.00 31.23 C ATOM 637 O ALA A 107 10.592 1.214 2.313 1.00 32.41 O ATOM 638 CB ALA A 107 11.840 -1.744 1.533 1.00 74.42 C ATOM 0 H ALA A 107 9.816 -2.976 2.090 1.00 21.02 H new ATOM 0 HA ALA A 107 11.227 -0.943 3.411 1.00 52.41 H new ATOM 0 HB1 ALA A 107 12.643 -1.019 1.400 1.00 74.42 H new ATOM 0 HB2 ALA A 107 12.242 -2.653 1.980 1.00 74.42 H new ATOM 0 HB3 ALA A 107 11.400 -1.980 0.564 1.00 74.42 H new ATOM 644 N TYR A 108 9.354 0.014 0.876 1.00 0.15 N ATOM 645 CA TYR A 108 8.673 1.145 0.234 1.00 22.13 C ATOM 646 C TYR A 108 7.940 1.981 1.272 1.00 21.24 C ATOM 647 O TYR A 108 8.115 3.202 1.354 1.00 23.51 O ATOM 648 CB TYR A 108 7.679 0.603 -0.831 1.00 40.10 C ATOM 649 CG TYR A 108 6.734 1.623 -1.448 1.00 15.45 C ATOM 650 CD1 TYR A 108 7.060 2.293 -2.616 1.00 2.20 C ATOM 651 CD2 TYR A 108 5.503 1.899 -0.856 1.00 64.52 C ATOM 652 CE1 TYR A 108 6.194 3.213 -3.175 1.00 33.24 C ATOM 653 CE2 TYR A 108 4.636 2.811 -1.401 1.00 11.11 C ATOM 654 CZ TYR A 108 4.977 3.467 -2.558 1.00 63.33 C ATOM 655 OH TYR A 108 4.101 4.397 -3.086 1.00 65.02 O ATOM 0 H TYR A 108 9.084 -0.891 0.490 1.00 0.15 H new ATOM 0 HA TYR A 108 9.410 1.783 -0.253 1.00 22.13 H new ATOM 0 HB2 TYR A 108 8.255 0.140 -1.633 1.00 40.10 H new ATOM 0 HB3 TYR A 108 7.081 -0.185 -0.372 1.00 40.10 H new ATOM 0 HD1 TYR A 108 8.006 2.093 -3.097 1.00 2.20 H new ATOM 0 HD2 TYR A 108 5.226 1.383 0.052 1.00 64.52 H new ATOM 0 HE1 TYR A 108 6.462 3.730 -4.084 1.00 33.24 H new ATOM 0 HE2 TYR A 108 3.689 3.012 -0.922 1.00 11.11 H new ATOM 0 HH TYR A 108 3.298 4.445 -2.526 1.00 65.02 H new ATOM 665 N HIS A 109 7.148 1.309 2.075 1.00 61.33 N ATOM 666 CA HIS A 109 6.369 1.954 3.111 1.00 22.01 C ATOM 667 C HIS A 109 7.244 2.566 4.199 1.00 2.31 C ATOM 668 O HIS A 109 6.900 3.583 4.779 1.00 43.32 O ATOM 669 CB HIS A 109 5.353 0.991 3.712 1.00 52.14 C ATOM 670 CG HIS A 109 4.148 0.745 2.852 1.00 51.23 C ATOM 671 ND1 HIS A 109 3.927 -0.189 1.909 1.00 31.22 N flip ATOM 672 CD2 HIS A 109 2.989 1.472 2.938 1.00 60.42 C flip ATOM 673 CE1 HIS A 109 2.634 -0.055 1.414 1.00 61.03 C flip ATOM 674 NE2 HIS A 109 2.114 0.965 2.073 1.00 74.10 N flip ATOM 0 H HIS A 109 7.024 0.298 2.030 1.00 61.33 H new ATOM 0 HA HIS A 109 5.830 2.773 2.635 1.00 22.01 H new ATOM 0 HB2 HIS A 109 5.845 0.038 3.908 1.00 52.14 H new ATOM 0 HB3 HIS A 109 5.024 1.383 4.674 1.00 52.14 H new ATOM 0 HD1 HIS A 109 4.604 -0.888 1.604 1.00 31.22 H new ATOM 0 HD2 HIS A 109 2.816 2.312 3.595 1.00 60.42 H new ATOM 0 HE1 HIS A 109 2.157 -0.656 0.654 1.00 61.03 H new ATOM 682 N ALA A 110 8.380 1.962 4.450 1.00 25.32 N ATOM 683 CA ALA A 110 9.288 2.457 5.472 1.00 64.55 C ATOM 684 C ALA A 110 10.208 3.546 4.923 1.00 34.14 C ATOM 685 O ALA A 110 10.807 4.309 5.687 1.00 63.22 O ATOM 686 CB ALA A 110 10.106 1.312 6.049 1.00 71.11 C ATOM 0 H ALA A 110 8.704 1.126 3.964 1.00 25.32 H new ATOM 0 HA ALA A 110 8.688 2.900 6.267 1.00 64.55 H new ATOM 0 HB1 ALA A 110 10.782 1.696 6.813 1.00 71.11 H new ATOM 0 HB2 ALA A 110 9.437 0.575 6.494 1.00 71.11 H new ATOM 0 HB3 ALA A 110 10.686 0.843 5.254 1.00 71.11 H new ATOM 692 N ALA A 111 10.343 3.600 3.612 1.00 60.32 N ATOM 693 CA ALA A 111 11.213 4.562 2.974 1.00 4.24 C ATOM 694 C ALA A 111 10.621 5.946 2.978 1.00 31.15 C ATOM 695 O ALA A 111 9.635 6.230 2.279 1.00 52.23 O ATOM 696 CB ALA A 111 11.558 4.143 1.560 1.00 70.11 C ATOM 0 H ALA A 111 9.855 2.981 2.965 1.00 60.32 H new ATOM 0 HA ALA A 111 12.132 4.589 3.560 1.00 4.24 H new ATOM 0 HB1 ALA A 111 12.213 4.888 1.109 1.00 70.11 H new ATOM 0 HB2 ALA A 111 12.065 3.178 1.580 1.00 70.11 H new ATOM 0 HB3 ALA A 111 10.644 4.060 0.972 1.00 70.11 H new ATOM 702 N ASP A 112 11.212 6.779 3.767 1.00 44.44 N ATOM 703 CA ASP A 112 10.863 8.160 3.856 1.00 20.12 C ATOM 704 C ASP A 112 12.131 8.928 3.712 1.00 15.02 C ATOM 705 O ASP A 112 12.384 9.477 2.642 1.00 30.22 O ATOM 706 CB ASP A 112 10.207 8.491 5.195 1.00 5.24 C ATOM 707 CG ASP A 112 9.856 9.959 5.300 1.00 34.33 C ATOM 708 OD1 ASP A 112 10.688 10.764 5.765 1.00 33.31 O ATOM 709 OD2 ASP A 112 8.731 10.339 4.926 1.00 44.51 O ATOM 710 OXT ASP A 112 12.957 8.880 4.643 1.00 38.03 O ATOM 0 H ASP A 112 11.975 6.511 4.388 1.00 44.44 H new ATOM 0 HA ASP A 112 10.142 8.415 3.079 1.00 20.12 H new ATOM 0 HB2 ASP A 112 9.305 7.892 5.316 1.00 5.24 H new ATOM 0 HB3 ASP A 112 10.881 8.219 6.007 1.00 5.24 H new TER 715 ASP A 112