USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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= -0.709 K(o=-0.71,f=-1.4!) USER MOD Single : A 80 SER OG : rot 87:sc= 1.29 USER MOD Single : A 90 ASN : amide:sc= 1.18 K(o=1.2,f=-0.014) USER MOD Single : A 92 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.00082) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= -0.247 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.0028) USER MOD Single : A 112 THR OG1 : rot 136:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 9.680 19.983 -18.273 1.00 11.00 N ATOM 2 CA MET A 65 9.165 20.481 -16.995 1.00 43.05 C ATOM 3 C MET A 65 9.610 19.595 -15.826 1.00 22.34 C ATOM 4 O MET A 65 9.790 20.098 -14.709 1.00 0.52 O ATOM 5 CB MET A 65 7.622 20.592 -17.016 1.00 72.41 C ATOM 6 CG MET A 65 6.897 19.267 -17.225 1.00 63.04 C ATOM 7 SD MET A 65 5.102 19.419 -17.222 1.00 44.23 S ATOM 8 CE MET A 65 4.640 17.712 -17.531 1.00 30.15 C ATOM 0 HA MET A 65 9.583 21.477 -16.850 1.00 43.05 H new ATOM 0 HB2 MET A 65 7.289 21.030 -16.075 1.00 72.41 H new ATOM 0 HB3 MET A 65 7.330 21.281 -17.809 1.00 72.41 H new ATOM 0 HG2 MET A 65 7.215 18.834 -18.173 1.00 63.04 H new ATOM 0 HG3 MET A 65 7.196 18.571 -16.441 1.00 63.04 H new ATOM 0 HE1 MET A 65 3.554 17.629 -17.560 1.00 30.15 H new ATOM 0 HE2 MET A 65 5.055 17.390 -18.486 1.00 30.15 H new ATOM 0 HE3 MET A 65 5.031 17.079 -16.734 1.00 30.15 H new ATOM 18 N SER A 66 9.792 18.278 -16.090 1.00 14.25 N ATOM 19 CA SER A 66 10.139 17.280 -15.075 1.00 43.13 C ATOM 20 C SER A 66 9.020 17.138 -14.010 1.00 42.53 C ATOM 21 O SER A 66 7.975 17.798 -14.101 1.00 31.34 O ATOM 22 CB SER A 66 11.517 17.582 -14.458 1.00 4.54 C ATOM 23 OG SER A 66 12.529 17.558 -15.468 1.00 22.22 O ATOM 0 H SER A 66 9.699 17.885 -17.027 1.00 14.25 H new ATOM 0 HA SER A 66 10.217 16.308 -15.563 1.00 43.13 H new ATOM 0 HB2 SER A 66 11.500 18.558 -13.974 1.00 4.54 H new ATOM 0 HB3 SER A 66 11.746 16.847 -13.686 1.00 4.54 H new ATOM 0 HG SER A 66 13.400 17.753 -15.063 1.00 22.22 H new ATOM 29 N GLY A 67 9.214 16.271 -13.045 1.00 63.44 N ATOM 30 CA GLY A 67 8.203 16.079 -12.028 1.00 54.43 C ATOM 31 C GLY A 67 7.762 14.643 -11.954 1.00 3.03 C ATOM 32 O GLY A 67 6.572 14.341 -11.931 1.00 42.23 O ATOM 0 H GLY A 67 10.049 15.694 -12.941 1.00 63.44 H new ATOM 0 HA2 GLY A 67 8.595 16.391 -11.060 1.00 54.43 H new ATOM 0 HA3 GLY A 67 7.344 16.714 -12.243 1.00 54.43 H new ATOM 36 N SER A 68 8.726 13.758 -11.922 1.00 63.43 N ATOM 37 CA SER A 68 8.464 12.340 -11.872 1.00 20.40 C ATOM 38 C SER A 68 8.279 11.853 -10.431 1.00 2.02 C ATOM 39 O SER A 68 7.827 10.719 -10.192 1.00 55.24 O ATOM 40 CB SER A 68 9.613 11.616 -12.534 1.00 51.24 C ATOM 41 OG SER A 68 9.791 12.087 -13.871 1.00 64.23 O ATOM 0 H SER A 68 9.717 14.000 -11.930 1.00 63.43 H new ATOM 0 HA SER A 68 7.535 12.130 -12.401 1.00 20.40 H new ATOM 0 HB2 SER A 68 10.528 11.771 -11.962 1.00 51.24 H new ATOM 0 HB3 SER A 68 9.420 10.543 -12.542 1.00 51.24 H new ATOM 0 HG SER A 68 10.539 11.611 -14.288 1.00 64.23 H new ATOM 47 N GLY A 69 8.596 12.712 -9.481 1.00 12.34 N ATOM 48 CA GLY A 69 8.468 12.368 -8.097 1.00 40.23 C ATOM 49 C GLY A 69 7.075 12.639 -7.617 1.00 50.53 C ATOM 50 O GLY A 69 6.826 13.612 -6.898 1.00 63.04 O ATOM 0 H GLY A 69 8.945 13.655 -9.654 1.00 12.34 H new ATOM 0 HA2 GLY A 69 8.710 11.315 -7.954 1.00 40.23 H new ATOM 0 HA3 GLY A 69 9.181 12.942 -7.506 1.00 40.23 H new ATOM 54 N ARG A 70 6.165 11.808 -8.029 1.00 31.33 N ATOM 55 CA ARG A 70 4.782 11.965 -7.693 1.00 44.33 C ATOM 56 C ARG A 70 4.468 11.391 -6.333 1.00 3.23 C ATOM 57 O ARG A 70 4.491 10.173 -6.127 1.00 62.24 O ATOM 58 CB ARG A 70 3.879 11.351 -8.765 1.00 63.52 C ATOM 59 CG ARG A 70 3.977 12.033 -10.122 1.00 4.12 C ATOM 60 CD ARG A 70 3.489 13.467 -10.058 1.00 1.33 C ATOM 61 NE ARG A 70 3.625 14.148 -11.341 1.00 1.43 N ATOM 62 CZ ARG A 70 3.097 15.338 -11.636 1.00 61.44 C ATOM 63 NH1 ARG A 70 2.317 15.974 -10.753 1.00 10.31 N ATOM 64 NH2 ARG A 70 3.326 15.880 -12.824 1.00 4.15 N ATOM 0 H ARG A 70 6.363 10.995 -8.613 1.00 31.33 H new ATOM 0 HA ARG A 70 4.581 13.035 -7.652 1.00 44.33 H new ATOM 0 HB2 ARG A 70 4.134 10.297 -8.880 1.00 63.52 H new ATOM 0 HB3 ARG A 70 2.845 11.393 -8.422 1.00 63.52 H new ATOM 0 HG2 ARG A 70 5.011 12.014 -10.466 1.00 4.12 H new ATOM 0 HG3 ARG A 70 3.388 11.479 -10.853 1.00 4.12 H new ATOM 0 HD2 ARG A 70 2.444 13.481 -9.749 1.00 1.33 H new ATOM 0 HD3 ARG A 70 4.053 14.008 -9.299 1.00 1.33 H new ATOM 0 HE ARG A 70 4.165 13.679 -12.068 1.00 1.43 H new ATOM 0 HH11 ARG A 70 2.122 15.550 -9.846 1.00 10.31 H new ATOM 0 HH12 ARG A 70 1.918 16.883 -10.987 1.00 10.31 H new ATOM 0 HH21 ARG A 70 3.903 15.388 -13.506 1.00 4.15 H new ATOM 0 HH22 ARG A 70 2.925 16.789 -13.056 1.00 4.15 H new ATOM 78 N GLY A 71 4.240 12.270 -5.411 1.00 14.35 N ATOM 79 CA GLY A 71 3.808 11.902 -4.103 1.00 24.41 C ATOM 80 C GLY A 71 2.481 12.540 -3.882 1.00 1.34 C ATOM 81 O GLY A 71 2.381 13.766 -3.817 1.00 22.45 O ATOM 0 H GLY A 71 4.350 13.275 -5.547 1.00 14.35 H new ATOM 0 HA2 GLY A 71 3.734 10.818 -4.013 1.00 24.41 H new ATOM 0 HA3 GLY A 71 4.525 12.236 -3.353 1.00 24.41 H new ATOM 85 N ARG A 72 1.451 11.752 -3.826 1.00 73.41 N ATOM 86 CA ARG A 72 0.122 12.302 -3.755 1.00 33.44 C ATOM 87 C ARG A 72 -0.535 11.980 -2.435 1.00 45.14 C ATOM 88 O ARG A 72 -0.986 12.872 -1.721 1.00 43.13 O ATOM 89 CB ARG A 72 -0.756 11.780 -4.906 1.00 22.55 C ATOM 90 CG ARG A 72 -0.165 11.968 -6.297 1.00 11.10 C ATOM 91 CD ARG A 72 -1.171 11.596 -7.374 1.00 44.11 C ATOM 92 NE ARG A 72 -0.592 11.648 -8.728 1.00 32.10 N ATOM 93 CZ ARG A 72 -0.794 12.636 -9.624 1.00 2.33 C ATOM 94 NH1 ARG A 72 -1.396 13.771 -9.257 1.00 30.04 N ATOM 95 NH2 ARG A 72 -0.362 12.494 -10.874 1.00 50.22 N ATOM 0 H ARG A 72 1.498 10.733 -3.828 1.00 73.41 H new ATOM 0 HA ARG A 72 0.218 13.384 -3.845 1.00 33.44 H new ATOM 0 HB2 ARG A 72 -0.945 10.718 -4.747 1.00 22.55 H new ATOM 0 HB3 ARG A 72 -1.721 12.285 -4.866 1.00 22.55 H new ATOM 0 HG2 ARG A 72 0.145 13.005 -6.427 1.00 11.10 H new ATOM 0 HG3 ARG A 72 0.729 11.353 -6.402 1.00 11.10 H new ATOM 0 HD2 ARG A 72 -1.549 10.592 -7.182 1.00 44.11 H new ATOM 0 HD3 ARG A 72 -2.023 12.273 -7.320 1.00 44.11 H new ATOM 0 HE ARG A 72 0.010 10.875 -9.011 1.00 32.10 H new ATOM 0 HH11 ARG A 72 -1.706 13.895 -8.293 1.00 30.04 H new ATOM 0 HH12 ARG A 72 -1.545 14.513 -9.940 1.00 30.04 H new ATOM 0 HH21 ARG A 72 0.121 11.640 -11.153 1.00 50.22 H new ATOM 0 HH22 ARG A 72 -0.513 13.239 -11.554 1.00 50.22 H new ATOM 109 N GLY A 73 -0.565 10.715 -2.107 1.00 55.33 N ATOM 110 CA GLY A 73 -1.285 10.265 -0.943 1.00 33.45 C ATOM 111 C GLY A 73 -2.527 9.538 -1.388 1.00 70.11 C ATOM 112 O GLY A 73 -2.849 8.454 -0.890 1.00 10.11 O ATOM 0 H GLY A 73 -0.098 9.975 -2.631 1.00 55.33 H new ATOM 0 HA2 GLY A 73 -0.657 9.606 -0.343 1.00 33.45 H new ATOM 0 HA3 GLY A 73 -1.550 11.114 -0.313 1.00 33.45 H new ATOM 116 N ALA A 74 -3.225 10.141 -2.332 1.00 11.12 N ATOM 117 CA ALA A 74 -4.372 9.528 -2.967 1.00 1.32 C ATOM 118 C ALA A 74 -3.886 8.641 -4.085 1.00 21.42 C ATOM 119 O ALA A 74 -2.707 8.704 -4.475 1.00 13.45 O ATOM 120 CB ALA A 74 -5.325 10.583 -3.507 1.00 11.25 C ATOM 0 H ALA A 74 -3.009 11.075 -2.680 1.00 11.12 H new ATOM 0 HA ALA A 74 -4.918 8.937 -2.232 1.00 1.32 H new ATOM 0 HB1 ALA A 74 -6.178 10.095 -3.979 1.00 11.25 H new ATOM 0 HB2 ALA A 74 -5.674 11.212 -2.688 1.00 11.25 H new ATOM 0 HB3 ALA A 74 -4.807 11.199 -4.242 1.00 11.25 H new ATOM 126 N ILE A 75 -4.758 7.847 -4.607 1.00 64.21 N ATOM 127 CA ILE A 75 -4.392 6.878 -5.590 1.00 43.25 C ATOM 128 C ILE A 75 -4.828 7.305 -6.975 1.00 2.44 C ATOM 129 O ILE A 75 -6.020 7.488 -7.251 1.00 11.15 O ATOM 130 CB ILE A 75 -4.992 5.514 -5.223 1.00 34.01 C ATOM 131 CG1 ILE A 75 -4.501 5.111 -3.829 1.00 40.24 C ATOM 132 CG2 ILE A 75 -4.646 4.445 -6.265 1.00 0.41 C ATOM 133 CD1 ILE A 75 -5.107 3.853 -3.294 1.00 72.35 C ATOM 0 H ILE A 75 -5.749 7.850 -4.365 1.00 64.21 H new ATOM 0 HA ILE A 75 -3.305 6.794 -5.604 1.00 43.25 H new ATOM 0 HB ILE A 75 -6.079 5.597 -5.212 1.00 34.01 H new ATOM 0 HG12 ILE A 75 -3.418 4.992 -3.860 1.00 40.24 H new ATOM 0 HG13 ILE A 75 -4.713 5.924 -3.135 1.00 40.24 H new ATOM 0 HG21 ILE A 75 -5.088 3.493 -5.971 1.00 0.41 H new ATOM 0 HG22 ILE A 75 -5.040 4.743 -7.237 1.00 0.41 H new ATOM 0 HG23 ILE A 75 -3.563 4.337 -6.330 1.00 0.41 H new ATOM 0 HD11 ILE A 75 -4.701 3.646 -2.304 1.00 72.35 H new ATOM 0 HD12 ILE A 75 -6.188 3.971 -3.226 1.00 72.35 H new ATOM 0 HD13 ILE A 75 -4.874 3.024 -3.962 1.00 72.35 H new ATOM 145 N ASP A 76 -3.859 7.505 -7.802 1.00 53.51 N ATOM 146 CA ASP A 76 -4.054 7.830 -9.207 1.00 24.42 C ATOM 147 C ASP A 76 -3.515 6.683 -10.021 1.00 41.24 C ATOM 148 O ASP A 76 -4.155 6.185 -10.949 1.00 33.20 O ATOM 149 CB ASP A 76 -3.320 9.124 -9.589 1.00 5.45 C ATOM 150 CG ASP A 76 -3.429 9.431 -11.070 1.00 71.35 C ATOM 151 OD1 ASP A 76 -2.408 9.358 -11.797 1.00 1.11 O ATOM 152 OD2 ASP A 76 -4.545 9.746 -11.538 1.00 32.22 O ATOM 0 H ASP A 76 -2.877 7.450 -7.530 1.00 53.51 H new ATOM 0 HA ASP A 76 -5.115 7.986 -9.400 1.00 24.42 H new ATOM 0 HB2 ASP A 76 -3.732 9.955 -9.017 1.00 5.45 H new ATOM 0 HB3 ASP A 76 -2.269 9.038 -9.314 1.00 5.45 H new ATOM 157 N ARG A 77 -2.343 6.255 -9.645 1.00 44.11 N ATOM 158 CA ARG A 77 -1.696 5.126 -10.243 1.00 32.03 C ATOM 159 C ARG A 77 -1.772 3.994 -9.252 1.00 33.20 C ATOM 160 O ARG A 77 -2.115 4.215 -8.092 1.00 43.14 O ATOM 161 CB ARG A 77 -0.227 5.445 -10.543 1.00 10.14 C ATOM 162 CG ARG A 77 -0.016 6.612 -11.494 1.00 31.51 C ATOM 163 CD ARG A 77 -0.609 6.353 -12.874 1.00 60.22 C ATOM 164 NE ARG A 77 0.017 5.196 -13.541 1.00 11.23 N ATOM 165 CZ ARG A 77 -0.037 4.941 -14.855 1.00 1.32 C ATOM 166 NH1 ARG A 77 -0.710 5.744 -15.660 1.00 5.13 N ATOM 167 NH2 ARG A 77 0.574 3.877 -15.348 1.00 73.40 N ATOM 0 H ARG A 77 -1.801 6.691 -8.899 1.00 44.11 H new ATOM 0 HA ARG A 77 -2.183 4.864 -11.182 1.00 32.03 H new ATOM 0 HB2 ARG A 77 0.284 5.661 -9.604 1.00 10.14 H new ATOM 0 HB3 ARG A 77 0.245 4.558 -10.966 1.00 10.14 H new ATOM 0 HG2 ARG A 77 -0.468 7.509 -11.070 1.00 31.51 H new ATOM 0 HG3 ARG A 77 1.052 6.809 -11.592 1.00 31.51 H new ATOM 0 HD2 ARG A 77 -1.681 6.180 -12.780 1.00 60.22 H new ATOM 0 HD3 ARG A 77 -0.482 7.240 -13.494 1.00 60.22 H new ATOM 0 HE ARG A 77 0.532 4.538 -12.956 1.00 11.23 H new ATOM 0 HH11 ARG A 77 -1.190 6.560 -15.281 1.00 5.13 H new ATOM 0 HH12 ARG A 77 -0.749 5.547 -16.660 1.00 5.13 H new ATOM 0 HH21 ARG A 77 1.087 3.250 -14.728 1.00 73.40 H new ATOM 0 HH22 ARG A 77 0.533 3.683 -16.349 1.00 73.40 H new ATOM 181 N GLU A 78 -1.448 2.811 -9.678 1.00 22.41 N ATOM 182 CA GLU A 78 -1.490 1.674 -8.796 1.00 13.41 C ATOM 183 C GLU A 78 -0.379 1.733 -7.771 1.00 34.43 C ATOM 184 O GLU A 78 0.758 2.119 -8.092 1.00 72.24 O ATOM 185 CB GLU A 78 -1.419 0.373 -9.575 1.00 61.14 C ATOM 186 CG GLU A 78 -2.559 -0.564 -9.266 1.00 13.53 C ATOM 187 CD GLU A 78 -2.567 -0.941 -7.807 1.00 34.13 C ATOM 188 OE1 GLU A 78 -1.645 -1.633 -7.364 1.00 73.13 O ATOM 189 OE2 GLU A 78 -3.474 -0.516 -7.065 1.00 53.41 O ATOM 0 H GLU A 78 -1.151 2.603 -10.631 1.00 22.41 H new ATOM 0 HA GLU A 78 -2.443 1.707 -8.269 1.00 13.41 H new ATOM 0 HB2 GLU A 78 -1.418 0.595 -10.642 1.00 61.14 H new ATOM 0 HB3 GLU A 78 -0.476 -0.126 -9.352 1.00 61.14 H new ATOM 0 HG2 GLU A 78 -3.505 -0.090 -9.528 1.00 13.53 H new ATOM 0 HG3 GLU A 78 -2.472 -1.462 -9.877 1.00 13.53 H new ATOM 196 N GLN A 79 -0.696 1.325 -6.541 1.00 12.02 N ATOM 197 CA GLN A 79 0.287 1.315 -5.481 1.00 4.52 C ATOM 198 C GLN A 79 1.374 0.323 -5.829 1.00 4.22 C ATOM 199 O GLN A 79 2.545 0.582 -5.618 1.00 3.12 O ATOM 200 CB GLN A 79 -0.310 0.940 -4.124 1.00 74.54 C ATOM 201 CG GLN A 79 -1.472 1.801 -3.657 1.00 75.30 C ATOM 202 CD GLN A 79 -1.786 1.563 -2.190 1.00 63.42 C ATOM 203 OE1 GLN A 79 -0.894 1.268 -1.395 1.00 32.34 O ATOM 204 NE2 GLN A 79 -3.032 1.674 -1.817 1.00 40.13 N ATOM 0 H GLN A 79 -1.623 1.001 -6.265 1.00 12.02 H new ATOM 0 HA GLN A 79 0.685 2.326 -5.395 1.00 4.52 H new ATOM 0 HB2 GLN A 79 -0.644 -0.097 -4.168 1.00 74.54 H new ATOM 0 HB3 GLN A 79 0.479 0.989 -3.374 1.00 74.54 H new ATOM 0 HG2 GLN A 79 -1.233 2.853 -3.813 1.00 75.30 H new ATOM 0 HG3 GLN A 79 -2.354 1.582 -4.259 1.00 75.30 H new ATOM 0 HE21 GLN A 79 -3.749 1.920 -2.500 1.00 40.13 H new ATOM 0 HE22 GLN A 79 -3.289 1.515 -0.843 1.00 40.13 H new ATOM 213 N SER A 80 0.969 -0.803 -6.426 1.00 20.22 N ATOM 214 CA SER A 80 1.898 -1.842 -6.821 1.00 64.25 C ATOM 215 C SER A 80 2.870 -1.299 -7.870 1.00 75.35 C ATOM 216 O SER A 80 4.073 -1.577 -7.827 1.00 32.11 O ATOM 217 CB SER A 80 1.130 -3.023 -7.392 1.00 73.00 C ATOM 218 OG SER A 80 0.070 -3.392 -6.525 1.00 62.23 O ATOM 0 H SER A 80 -0.006 -1.009 -6.643 1.00 20.22 H new ATOM 0 HA SER A 80 2.464 -2.169 -5.948 1.00 64.25 H new ATOM 0 HB2 SER A 80 0.732 -2.765 -8.373 1.00 73.00 H new ATOM 0 HB3 SER A 80 1.803 -3.868 -7.533 1.00 73.00 H new ATOM 0 HG SER A 80 -0.725 -2.860 -6.736 1.00 62.23 H new ATOM 224 N ALA A 81 2.344 -0.481 -8.774 1.00 4.15 N ATOM 225 CA ALA A 81 3.141 0.114 -9.816 1.00 61.54 C ATOM 226 C ALA A 81 4.161 1.042 -9.202 1.00 42.01 C ATOM 227 O ALA A 81 5.330 0.963 -9.524 1.00 3.05 O ATOM 228 CB ALA A 81 2.270 0.857 -10.810 1.00 62.42 C ATOM 0 H ALA A 81 1.359 -0.219 -8.798 1.00 4.15 H new ATOM 0 HA ALA A 81 3.658 -0.677 -10.359 1.00 61.54 H new ATOM 0 HB1 ALA A 81 2.897 1.296 -11.586 1.00 62.42 H new ATOM 0 HB2 ALA A 81 1.563 0.163 -11.265 1.00 62.42 H new ATOM 0 HB3 ALA A 81 1.723 1.647 -10.295 1.00 62.42 H new ATOM 234 N ALA A 82 3.706 1.870 -8.265 1.00 72.33 N ATOM 235 CA ALA A 82 4.570 2.809 -7.565 1.00 63.11 C ATOM 236 C ALA A 82 5.703 2.080 -6.837 1.00 73.55 C ATOM 237 O ALA A 82 6.856 2.505 -6.894 1.00 31.14 O ATOM 238 CB ALA A 82 3.759 3.656 -6.596 1.00 63.23 C ATOM 0 H ALA A 82 2.730 1.907 -7.972 1.00 72.33 H new ATOM 0 HA ALA A 82 5.023 3.470 -8.304 1.00 63.11 H new ATOM 0 HB1 ALA A 82 4.420 4.353 -6.081 1.00 63.23 H new ATOM 0 HB2 ALA A 82 3.002 4.214 -7.146 1.00 63.23 H new ATOM 0 HB3 ALA A 82 3.273 3.009 -5.866 1.00 63.23 H new ATOM 244 N ILE A 83 5.372 0.963 -6.183 1.00 74.34 N ATOM 245 CA ILE A 83 6.375 0.152 -5.487 1.00 12.14 C ATOM 246 C ILE A 83 7.403 -0.397 -6.490 1.00 52.44 C ATOM 247 O ILE A 83 8.604 -0.362 -6.236 1.00 60.31 O ATOM 248 CB ILE A 83 5.733 -1.029 -4.696 1.00 45.12 C ATOM 249 CG1 ILE A 83 4.694 -0.501 -3.697 1.00 64.01 C ATOM 250 CG2 ILE A 83 6.813 -1.825 -3.955 1.00 43.12 C ATOM 251 CD1 ILE A 83 3.939 -1.579 -2.946 1.00 11.41 C ATOM 0 H ILE A 83 4.421 0.601 -6.121 1.00 74.34 H new ATOM 0 HA ILE A 83 6.871 0.803 -4.767 1.00 12.14 H new ATOM 0 HB ILE A 83 5.235 -1.688 -5.407 1.00 45.12 H new ATOM 0 HG12 ILE A 83 5.197 0.142 -2.975 1.00 64.01 H new ATOM 0 HG13 ILE A 83 3.977 0.121 -4.233 1.00 64.01 H new ATOM 0 HG21 ILE A 83 6.349 -2.646 -3.408 1.00 43.12 H new ATOM 0 HG22 ILE A 83 7.527 -2.226 -4.674 1.00 43.12 H new ATOM 0 HG23 ILE A 83 7.332 -1.170 -3.255 1.00 43.12 H new ATOM 0 HD11 ILE A 83 3.227 -1.116 -2.263 1.00 11.41 H new ATOM 0 HD12 ILE A 83 3.404 -2.210 -3.656 1.00 11.41 H new ATOM 0 HD13 ILE A 83 4.643 -2.188 -2.378 1.00 11.41 H new ATOM 263 N ARG A 84 6.915 -0.862 -7.638 1.00 1.13 N ATOM 264 CA ARG A 84 7.773 -1.385 -8.708 1.00 43.12 C ATOM 265 C ARG A 84 8.723 -0.319 -9.206 1.00 10.42 C ATOM 266 O ARG A 84 9.932 -0.563 -9.369 1.00 54.32 O ATOM 267 CB ARG A 84 6.929 -1.882 -9.866 1.00 11.43 C ATOM 268 CG ARG A 84 6.201 -3.171 -9.595 1.00 33.31 C ATOM 269 CD ARG A 84 5.171 -3.454 -10.665 1.00 4.14 C ATOM 270 NE ARG A 84 5.733 -3.441 -12.026 1.00 73.02 N ATOM 271 CZ ARG A 84 5.035 -3.717 -13.141 1.00 10.35 C ATOM 272 NH1 ARG A 84 3.741 -4.037 -13.065 1.00 41.21 N ATOM 273 NH2 ARG A 84 5.631 -3.661 -14.327 1.00 62.41 N ATOM 0 H ARG A 84 5.919 -0.889 -7.856 1.00 1.13 H new ATOM 0 HA ARG A 84 8.352 -2.213 -8.297 1.00 43.12 H new ATOM 0 HB2 ARG A 84 6.200 -1.114 -10.124 1.00 11.43 H new ATOM 0 HB3 ARG A 84 7.571 -2.017 -10.736 1.00 11.43 H new ATOM 0 HG2 ARG A 84 6.916 -3.992 -9.549 1.00 33.31 H new ATOM 0 HG3 ARG A 84 5.713 -3.118 -8.622 1.00 33.31 H new ATOM 0 HD2 ARG A 84 4.717 -4.426 -10.475 1.00 4.14 H new ATOM 0 HD3 ARG A 84 4.375 -2.712 -10.600 1.00 4.14 H new ATOM 0 HE ARG A 84 6.720 -3.206 -12.130 1.00 73.02 H new ATOM 0 HH11 ARG A 84 3.277 -4.073 -12.157 1.00 41.21 H new ATOM 0 HH12 ARG A 84 3.216 -4.245 -13.915 1.00 41.21 H new ATOM 0 HH21 ARG A 84 6.617 -3.409 -14.391 1.00 62.41 H new ATOM 0 HH22 ARG A 84 5.102 -3.870 -15.174 1.00 62.41 H new ATOM 287 N GLU A 85 8.174 0.861 -9.433 1.00 41.04 N ATOM 288 CA GLU A 85 8.936 1.996 -9.890 1.00 21.14 C ATOM 289 C GLU A 85 10.005 2.347 -8.873 1.00 73.44 C ATOM 290 O GLU A 85 11.175 2.450 -9.220 1.00 1.43 O ATOM 291 CB GLU A 85 8.023 3.201 -10.130 1.00 52.42 C ATOM 292 CG GLU A 85 6.931 2.965 -11.168 1.00 53.24 C ATOM 293 CD GLU A 85 7.461 2.635 -12.541 1.00 73.42 C ATOM 294 OE1 GLU A 85 7.774 1.467 -12.821 1.00 55.20 O ATOM 295 OE2 GLU A 85 7.540 3.552 -13.392 1.00 71.03 O ATOM 0 H GLU A 85 7.181 1.054 -9.303 1.00 41.04 H new ATOM 0 HA GLU A 85 9.413 1.733 -10.834 1.00 21.14 H new ATOM 0 HB2 GLU A 85 7.556 3.482 -9.186 1.00 52.42 H new ATOM 0 HB3 GLU A 85 8.633 4.047 -10.448 1.00 52.42 H new ATOM 0 HG2 GLU A 85 6.291 2.150 -10.830 1.00 53.24 H new ATOM 0 HG3 GLU A 85 6.306 3.856 -11.234 1.00 53.24 H new ATOM 302 N TRP A 86 9.606 2.448 -7.602 1.00 54.14 N ATOM 303 CA TRP A 86 10.498 2.803 -6.517 1.00 52.22 C ATOM 304 C TRP A 86 11.620 1.777 -6.420 1.00 44.41 C ATOM 305 O TRP A 86 12.800 2.135 -6.292 1.00 73.53 O ATOM 306 CB TRP A 86 9.689 2.876 -5.207 1.00 73.31 C ATOM 307 CG TRP A 86 10.489 3.145 -3.961 1.00 23.31 C ATOM 308 CD1 TRP A 86 10.725 4.347 -3.370 1.00 42.24 C ATOM 309 CD2 TRP A 86 11.123 2.168 -3.141 1.00 72.50 C ATOM 310 NE1 TRP A 86 11.501 4.177 -2.250 1.00 13.42 N ATOM 311 CE2 TRP A 86 11.756 2.844 -2.088 1.00 52.35 C ATOM 312 CE3 TRP A 86 11.220 0.788 -3.214 1.00 61.31 C ATOM 313 CZ2 TRP A 86 12.482 2.179 -1.109 1.00 44.15 C ATOM 314 CZ3 TRP A 86 11.938 0.122 -2.243 1.00 12.21 C ATOM 315 CH2 TRP A 86 12.562 0.820 -1.204 1.00 73.42 C ATOM 0 H TRP A 86 8.645 2.282 -7.304 1.00 54.14 H new ATOM 0 HA TRP A 86 10.950 3.778 -6.701 1.00 52.22 H new ATOM 0 HB2 TRP A 86 8.936 3.658 -5.309 1.00 73.31 H new ATOM 0 HB3 TRP A 86 9.155 1.934 -5.078 1.00 73.31 H new ATOM 0 HD1 TRP A 86 10.356 5.296 -3.729 1.00 42.24 H new ATOM 0 HE1 TRP A 86 11.833 4.923 -1.639 1.00 13.42 H new ATOM 0 HE3 TRP A 86 10.743 0.244 -4.016 1.00 61.31 H new ATOM 0 HZ2 TRP A 86 12.964 2.715 -0.305 1.00 44.15 H new ATOM 0 HZ3 TRP A 86 12.020 -0.954 -2.286 1.00 12.21 H new ATOM 0 HH2 TRP A 86 13.120 0.271 -0.460 1.00 73.42 H new ATOM 326 N ALA A 87 11.251 0.514 -6.531 1.00 2.52 N ATOM 327 CA ALA A 87 12.187 -0.591 -6.477 1.00 14.22 C ATOM 328 C ALA A 87 13.235 -0.446 -7.552 1.00 61.10 C ATOM 329 O ALA A 87 14.430 -0.504 -7.279 1.00 2.40 O ATOM 330 CB ALA A 87 11.450 -1.914 -6.633 1.00 1.44 C ATOM 0 H ALA A 87 10.282 0.225 -6.663 1.00 2.52 H new ATOM 0 HA ALA A 87 12.683 -0.579 -5.506 1.00 14.22 H new ATOM 0 HB1 ALA A 87 12.165 -2.736 -6.591 1.00 1.44 H new ATOM 0 HB2 ALA A 87 10.724 -2.023 -5.828 1.00 1.44 H new ATOM 0 HB3 ALA A 87 10.933 -1.932 -7.593 1.00 1.44 H new ATOM 336 N ARG A 88 12.792 -0.179 -8.745 1.00 14.54 N ATOM 337 CA ARG A 88 13.678 -0.059 -9.866 1.00 11.13 C ATOM 338 C ARG A 88 14.469 1.237 -9.870 1.00 55.31 C ATOM 339 O ARG A 88 15.550 1.300 -10.446 1.00 42.43 O ATOM 340 CB ARG A 88 12.949 -0.302 -11.155 1.00 64.12 C ATOM 341 CG ARG A 88 12.551 -1.750 -11.278 1.00 43.13 C ATOM 342 CD ARG A 88 11.937 -2.044 -12.598 1.00 43.13 C ATOM 343 NE ARG A 88 11.717 -3.487 -12.769 1.00 43.22 N ATOM 344 CZ ARG A 88 10.832 -4.052 -13.594 1.00 34.24 C ATOM 345 NH1 ARG A 88 9.959 -3.299 -14.250 1.00 63.22 N ATOM 346 NH2 ARG A 88 10.808 -5.381 -13.740 1.00 43.33 N ATOM 0 H ARG A 88 11.807 -0.038 -8.969 1.00 14.54 H new ATOM 0 HA ARG A 88 14.429 -0.842 -9.763 1.00 11.13 H new ATOM 0 HB2 ARG A 88 12.062 0.329 -11.201 1.00 64.12 H new ATOM 0 HB3 ARG A 88 13.584 -0.022 -11.996 1.00 64.12 H new ATOM 0 HG2 ARG A 88 13.428 -2.381 -11.137 1.00 43.13 H new ATOM 0 HG3 ARG A 88 11.846 -2.002 -10.485 1.00 43.13 H new ATOM 0 HD2 ARG A 88 10.988 -1.515 -12.687 1.00 43.13 H new ATOM 0 HD3 ARG A 88 12.584 -1.675 -13.394 1.00 43.13 H new ATOM 0 HE ARG A 88 12.293 -4.114 -12.207 1.00 43.22 H new ATOM 0 HH11 ARG A 88 9.963 -2.287 -14.125 1.00 63.22 H new ATOM 0 HH12 ARG A 88 9.284 -3.732 -14.880 1.00 63.22 H new ATOM 0 HH21 ARG A 88 11.466 -5.963 -13.221 1.00 43.33 H new ATOM 0 HH22 ARG A 88 10.132 -5.813 -14.370 1.00 43.33 H new ATOM 360 N ARG A 89 13.947 2.271 -9.218 1.00 12.43 N ATOM 361 CA ARG A 89 14.696 3.520 -9.074 1.00 5.15 C ATOM 362 C ARG A 89 15.834 3.306 -8.093 1.00 11.22 C ATOM 363 O ARG A 89 16.943 3.806 -8.286 1.00 31.44 O ATOM 364 CB ARG A 89 13.827 4.688 -8.551 1.00 0.20 C ATOM 365 CG ARG A 89 12.618 5.063 -9.396 1.00 0.12 C ATOM 366 CD ARG A 89 12.977 5.396 -10.831 1.00 50.42 C ATOM 367 NE ARG A 89 11.780 5.785 -11.595 1.00 61.54 N ATOM 368 CZ ARG A 89 11.382 5.232 -12.755 1.00 13.41 C ATOM 369 NH1 ARG A 89 12.151 4.355 -13.375 1.00 55.11 N ATOM 370 NH2 ARG A 89 10.230 5.581 -13.301 1.00 54.53 N ATOM 0 H ARG A 89 13.023 2.273 -8.786 1.00 12.43 H new ATOM 0 HA ARG A 89 15.059 3.788 -10.066 1.00 5.15 H new ATOM 0 HB2 ARG A 89 13.478 4.433 -7.550 1.00 0.20 H new ATOM 0 HB3 ARG A 89 14.462 5.569 -8.453 1.00 0.20 H new ATOM 0 HG2 ARG A 89 11.906 4.238 -9.388 1.00 0.12 H new ATOM 0 HG3 ARG A 89 12.118 5.920 -8.944 1.00 0.12 H new ATOM 0 HD2 ARG A 89 13.705 6.207 -10.849 1.00 50.42 H new ATOM 0 HD3 ARG A 89 13.449 4.534 -11.301 1.00 50.42 H new ATOM 0 HE ARG A 89 11.205 6.536 -11.213 1.00 61.54 H new ATOM 0 HH11 ARG A 89 13.052 4.094 -12.974 1.00 55.11 H new ATOM 0 HH12 ARG A 89 11.844 3.939 -14.254 1.00 55.11 H new ATOM 0 HH21 ARG A 89 9.637 6.273 -12.843 1.00 54.53 H new ATOM 0 HH22 ARG A 89 9.934 5.158 -14.181 1.00 54.53 H new ATOM 384 N ASN A 90 15.561 2.523 -7.062 1.00 12.44 N ATOM 385 CA ASN A 90 16.514 2.312 -5.979 1.00 23.55 C ATOM 386 C ASN A 90 17.456 1.136 -6.208 1.00 13.43 C ATOM 387 O ASN A 90 18.519 1.070 -5.598 1.00 42.42 O ATOM 388 CB ASN A 90 15.787 2.198 -4.642 1.00 40.21 C ATOM 389 CG ASN A 90 15.256 3.536 -4.158 1.00 21.53 C ATOM 390 OD1 ASN A 90 15.938 4.261 -3.435 1.00 65.21 O ATOM 391 ND2 ASN A 90 14.058 3.874 -4.548 1.00 11.24 N ATOM 0 H ASN A 90 14.681 2.019 -6.950 1.00 12.44 H new ATOM 0 HA ASN A 90 17.156 3.192 -5.958 1.00 23.55 H new ATOM 0 HB2 ASN A 90 14.960 1.495 -4.740 1.00 40.21 H new ATOM 0 HB3 ASN A 90 16.467 1.788 -3.895 1.00 40.21 H new ATOM 0 HD21 ASN A 90 13.658 4.765 -4.253 1.00 11.24 H new ATOM 0 HD22 ASN A 90 13.521 3.247 -5.148 1.00 11.24 H new ATOM 398 N GLY A 91 17.078 0.212 -7.057 1.00 53.31 N ATOM 399 CA GLY A 91 17.971 -0.890 -7.374 1.00 44.11 C ATOM 400 C GLY A 91 17.548 -2.211 -6.762 1.00 64.11 C ATOM 401 O GLY A 91 18.384 -3.112 -6.544 1.00 4.12 O ATOM 0 H GLY A 91 16.178 0.194 -7.536 1.00 53.31 H new ATOM 0 HA2 GLY A 91 18.026 -1.002 -8.457 1.00 44.11 H new ATOM 0 HA3 GLY A 91 18.975 -0.644 -7.028 1.00 44.11 H new ATOM 405 N HIS A 92 16.278 -2.345 -6.482 1.00 50.32 N ATOM 406 CA HIS A 92 15.736 -3.568 -5.951 1.00 21.22 C ATOM 407 C HIS A 92 15.225 -4.382 -7.118 1.00 23.32 C ATOM 408 O HIS A 92 14.713 -3.816 -8.095 1.00 44.15 O ATOM 409 CB HIS A 92 14.579 -3.296 -4.977 1.00 30.24 C ATOM 410 CG HIS A 92 14.930 -2.502 -3.751 1.00 70.34 C ATOM 411 ND1 HIS A 92 15.106 -3.039 -2.490 1.00 30.04 N ATOM 412 CD2 HIS A 92 15.104 -1.175 -3.614 1.00 65.23 C ATOM 413 CE1 HIS A 92 15.373 -2.036 -1.649 1.00 54.23 C ATOM 414 NE2 HIS A 92 15.386 -0.874 -2.287 1.00 44.34 N ATOM 0 H HIS A 92 15.588 -1.606 -6.616 1.00 50.32 H new ATOM 0 HA HIS A 92 16.512 -4.099 -5.400 1.00 21.22 H new ATOM 0 HB2 HIS A 92 13.792 -2.768 -5.516 1.00 30.24 H new ATOM 0 HB3 HIS A 92 14.163 -4.252 -4.661 1.00 30.24 H new ATOM 0 HD2 HIS A 92 15.035 -0.453 -4.414 1.00 65.23 H new ATOM 0 HE1 HIS A 92 15.554 -2.156 -0.591 1.00 54.23 H new ATOM 0 HE2 HIS A 92 15.565 0.047 -1.888 1.00 44.34 H new ATOM 422 N ASN A 93 15.369 -5.670 -7.045 1.00 24.51 N ATOM 423 CA ASN A 93 14.918 -6.534 -8.113 1.00 54.45 C ATOM 424 C ASN A 93 13.526 -7.015 -7.834 1.00 15.22 C ATOM 425 O ASN A 93 13.284 -7.737 -6.861 1.00 33.33 O ATOM 426 CB ASN A 93 15.858 -7.734 -8.332 1.00 72.22 C ATOM 427 CG ASN A 93 17.221 -7.343 -8.872 1.00 32.33 C ATOM 428 OD1 ASN A 93 17.424 -7.266 -10.088 1.00 1.21 O ATOM 429 ND2 ASN A 93 18.165 -7.119 -7.994 1.00 54.31 N ATOM 0 H ASN A 93 15.796 -6.156 -6.256 1.00 24.51 H new ATOM 0 HA ASN A 93 14.925 -5.945 -9.030 1.00 54.45 H new ATOM 0 HB2 ASN A 93 15.988 -8.261 -7.387 1.00 72.22 H new ATOM 0 HB3 ASN A 93 15.388 -8.432 -9.025 1.00 72.22 H new ATOM 0 HD21 ASN A 93 19.104 -6.872 -8.307 1.00 54.31 H new ATOM 0 HD22 ASN A 93 17.962 -7.192 -6.997 1.00 54.31 H new ATOM 436 N VAL A 94 12.610 -6.586 -8.644 1.00 43.02 N ATOM 437 CA VAL A 94 11.244 -7.009 -8.542 1.00 31.43 C ATOM 438 C VAL A 94 11.122 -8.312 -9.336 1.00 24.01 C ATOM 439 O VAL A 94 11.812 -8.483 -10.351 1.00 22.11 O ATOM 440 CB VAL A 94 10.273 -5.929 -9.111 1.00 24.54 C ATOM 441 CG1 VAL A 94 8.830 -6.266 -8.808 1.00 40.21 C ATOM 442 CG2 VAL A 94 10.606 -4.565 -8.556 1.00 44.41 C ATOM 0 H VAL A 94 12.788 -5.927 -9.402 1.00 43.02 H new ATOM 0 HA VAL A 94 10.970 -7.158 -7.498 1.00 31.43 H new ATOM 0 HB VAL A 94 10.402 -5.915 -10.193 1.00 24.54 H new ATOM 0 HG11 VAL A 94 8.182 -5.492 -9.219 1.00 40.21 H new ATOM 0 HG12 VAL A 94 8.579 -7.227 -9.258 1.00 40.21 H new ATOM 0 HG13 VAL A 94 8.688 -6.322 -7.729 1.00 40.21 H new ATOM 0 HG21 VAL A 94 9.917 -3.827 -8.966 1.00 44.41 H new ATOM 0 HG22 VAL A 94 10.515 -4.582 -7.470 1.00 44.41 H new ATOM 0 HG23 VAL A 94 11.627 -4.300 -8.831 1.00 44.41 H new ATOM 452 N SER A 95 10.300 -9.223 -8.871 1.00 23.12 N ATOM 453 CA SER A 95 10.162 -10.515 -9.489 1.00 20.31 C ATOM 454 C SER A 95 9.575 -10.407 -10.898 1.00 31.02 C ATOM 455 O SER A 95 8.493 -9.820 -11.108 1.00 70.40 O ATOM 456 CB SER A 95 9.309 -11.428 -8.600 1.00 3.40 C ATOM 457 OG SER A 95 9.111 -12.709 -9.168 1.00 53.14 O ATOM 0 H SER A 95 9.708 -9.086 -8.052 1.00 23.12 H new ATOM 0 HA SER A 95 11.154 -10.954 -9.593 1.00 20.31 H new ATOM 0 HB2 SER A 95 9.791 -11.536 -7.628 1.00 3.40 H new ATOM 0 HB3 SER A 95 8.341 -10.958 -8.426 1.00 3.40 H new ATOM 0 HG SER A 95 8.564 -13.254 -8.564 1.00 53.14 H new ATOM 463 N THR A 96 10.272 -11.008 -11.849 1.00 51.44 N ATOM 464 CA THR A 96 9.889 -11.028 -13.240 1.00 62.54 C ATOM 465 C THR A 96 8.708 -11.997 -13.445 1.00 61.41 C ATOM 466 O THR A 96 8.130 -12.086 -14.530 1.00 21.21 O ATOM 467 CB THR A 96 11.092 -11.483 -14.089 1.00 63.12 C ATOM 468 OG1 THR A 96 12.287 -11.413 -13.271 1.00 23.40 O ATOM 469 CG2 THR A 96 11.270 -10.570 -15.294 1.00 54.44 C ATOM 0 H THR A 96 11.142 -11.507 -11.663 1.00 51.44 H new ATOM 0 HA THR A 96 9.582 -10.029 -13.548 1.00 62.54 H new ATOM 0 HB THR A 96 10.919 -12.501 -14.438 1.00 63.12 H new ATOM 0 HG1 THR A 96 13.061 -11.702 -13.798 1.00 23.40 H new ATOM 0 HG21 THR A 96 12.124 -10.906 -15.882 1.00 54.44 H new ATOM 0 HG22 THR A 96 10.371 -10.600 -15.909 1.00 54.44 H new ATOM 0 HG23 THR A 96 11.443 -9.549 -14.954 1.00 54.44 H new ATOM 477 N ARG A 97 8.370 -12.717 -12.375 1.00 30.41 N ATOM 478 CA ARG A 97 7.233 -13.616 -12.355 1.00 12.41 C ATOM 479 C ARG A 97 5.951 -12.804 -12.185 1.00 13.10 C ATOM 480 O ARG A 97 4.843 -13.286 -12.448 1.00 64.12 O ATOM 481 CB ARG A 97 7.373 -14.605 -11.200 1.00 45.11 C ATOM 482 CG ARG A 97 8.570 -15.535 -11.311 1.00 32.34 C ATOM 483 CD ARG A 97 8.744 -16.373 -10.053 1.00 44.44 C ATOM 484 NE ARG A 97 7.523 -17.108 -9.702 1.00 34.21 N ATOM 485 CZ ARG A 97 7.406 -18.435 -9.597 1.00 10.44 C ATOM 486 NH1 ARG A 97 8.423 -19.238 -9.924 1.00 42.03 N ATOM 487 NH2 ARG A 97 6.254 -18.961 -9.185 1.00 0.44 N ATOM 0 H ARG A 97 8.886 -12.687 -11.496 1.00 30.41 H new ATOM 0 HA ARG A 97 7.193 -14.170 -13.293 1.00 12.41 H new ATOM 0 HB2 ARG A 97 7.447 -14.047 -10.267 1.00 45.11 H new ATOM 0 HB3 ARG A 97 6.466 -15.206 -11.140 1.00 45.11 H new ATOM 0 HG2 ARG A 97 8.443 -16.191 -12.172 1.00 32.34 H new ATOM 0 HG3 ARG A 97 9.472 -14.949 -11.487 1.00 32.34 H new ATOM 0 HD2 ARG A 97 9.561 -17.079 -10.199 1.00 44.44 H new ATOM 0 HD3 ARG A 97 9.027 -15.725 -9.223 1.00 44.44 H new ATOM 0 HE ARG A 97 6.686 -16.554 -9.521 1.00 34.21 H new ATOM 0 HH11 ARG A 97 9.301 -18.839 -10.258 1.00 42.03 H new ATOM 0 HH12 ARG A 97 8.322 -20.249 -9.840 1.00 42.03 H new ATOM 0 HH21 ARG A 97 5.470 -18.352 -8.952 1.00 0.44 H new ATOM 0 HH22 ARG A 97 6.156 -19.973 -9.102 1.00 0.44 H new ATOM 501 N GLY A 98 6.108 -11.563 -11.769 1.00 71.51 N ATOM 502 CA GLY A 98 4.975 -10.707 -11.576 1.00 13.31 C ATOM 503 C GLY A 98 4.553 -10.649 -10.136 1.00 13.51 C ATOM 504 O GLY A 98 3.358 -10.607 -9.832 1.00 60.54 O ATOM 0 H GLY A 98 7.010 -11.134 -11.561 1.00 71.51 H new ATOM 0 HA2 GLY A 98 5.216 -9.703 -11.924 1.00 13.31 H new ATOM 0 HA3 GLY A 98 4.143 -11.064 -12.184 1.00 13.31 H new ATOM 508 N ARG A 99 5.518 -10.660 -9.258 1.00 72.01 N ATOM 509 CA ARG A 99 5.267 -10.572 -7.848 1.00 12.34 C ATOM 510 C ARG A 99 6.163 -9.505 -7.269 1.00 35.14 C ATOM 511 O ARG A 99 7.337 -9.417 -7.620 1.00 62.30 O ATOM 512 CB ARG A 99 5.535 -11.914 -7.134 1.00 14.22 C ATOM 513 CG ARG A 99 5.328 -11.830 -5.625 1.00 32.21 C ATOM 514 CD ARG A 99 5.690 -13.112 -4.899 1.00 34.23 C ATOM 515 NE ARG A 99 5.542 -12.936 -3.447 1.00 20.44 N ATOM 516 CZ ARG A 99 6.187 -13.619 -2.498 1.00 31.34 C ATOM 517 NH1 ARG A 99 6.954 -14.661 -2.812 1.00 4.40 N ATOM 518 NH2 ARG A 99 6.028 -13.273 -1.228 1.00 61.12 N ATOM 0 H ARG A 99 6.506 -10.731 -9.503 1.00 72.01 H new ATOM 0 HA ARG A 99 4.217 -10.323 -7.696 1.00 12.34 H new ATOM 0 HB2 ARG A 99 4.875 -12.678 -7.545 1.00 14.22 H new ATOM 0 HB3 ARG A 99 6.557 -12.232 -7.339 1.00 14.22 H new ATOM 0 HG2 ARG A 99 5.930 -11.013 -5.227 1.00 32.21 H new ATOM 0 HG3 ARG A 99 4.285 -11.587 -5.421 1.00 32.21 H new ATOM 0 HD2 ARG A 99 5.049 -13.925 -5.241 1.00 34.23 H new ATOM 0 HD3 ARG A 99 6.716 -13.394 -5.135 1.00 34.23 H new ATOM 0 HE ARG A 99 4.883 -12.223 -3.134 1.00 20.44 H new ATOM 0 HH11 ARG A 99 7.054 -14.945 -3.786 1.00 4.40 H new ATOM 0 HH12 ARG A 99 7.442 -15.175 -2.078 1.00 4.40 H new ATOM 0 HH21 ARG A 99 5.418 -12.492 -0.985 1.00 61.12 H new ATOM 0 HH22 ARG A 99 6.516 -13.787 -0.494 1.00 61.12 H new ATOM 532 N ILE A 100 5.618 -8.665 -6.464 1.00 51.43 N ATOM 533 CA ILE A 100 6.418 -7.692 -5.791 1.00 51.54 C ATOM 534 C ILE A 100 6.839 -8.277 -4.454 1.00 24.52 C ATOM 535 O ILE A 100 5.980 -8.705 -3.679 1.00 52.35 O ATOM 536 CB ILE A 100 5.661 -6.376 -5.574 1.00 61.42 C ATOM 537 CG1 ILE A 100 5.114 -5.877 -6.907 1.00 24.42 C ATOM 538 CG2 ILE A 100 6.598 -5.331 -4.964 1.00 63.54 C ATOM 539 CD1 ILE A 100 4.330 -4.609 -6.794 1.00 40.12 C ATOM 0 H ILE A 100 4.621 -8.627 -6.252 1.00 51.43 H new ATOM 0 HA ILE A 100 7.287 -7.459 -6.407 1.00 51.54 H new ATOM 0 HB ILE A 100 4.831 -6.545 -4.888 1.00 61.42 H new ATOM 0 HG12 ILE A 100 5.944 -5.721 -7.596 1.00 24.42 H new ATOM 0 HG13 ILE A 100 4.480 -6.649 -7.342 1.00 24.42 H new ATOM 0 HG21 ILE A 100 6.054 -4.399 -4.813 1.00 63.54 H new ATOM 0 HG22 ILE A 100 6.972 -5.693 -4.006 1.00 63.54 H new ATOM 0 HG23 ILE A 100 7.436 -5.156 -5.638 1.00 63.54 H new ATOM 0 HD11 ILE A 100 3.972 -4.313 -7.780 1.00 40.12 H new ATOM 0 HD12 ILE A 100 3.479 -4.765 -6.131 1.00 40.12 H new ATOM 0 HD13 ILE A 100 4.967 -3.823 -6.388 1.00 40.12 H new ATOM 551 N PRO A 101 8.139 -8.365 -4.175 1.00 71.14 N ATOM 552 CA PRO A 101 8.615 -8.900 -2.912 1.00 20.35 C ATOM 553 C PRO A 101 8.163 -8.030 -1.742 1.00 21.20 C ATOM 554 O PRO A 101 8.347 -6.799 -1.760 1.00 31.33 O ATOM 555 CB PRO A 101 10.148 -8.881 -3.041 1.00 14.00 C ATOM 556 CG PRO A 101 10.422 -8.699 -4.497 1.00 42.45 C ATOM 557 CD PRO A 101 9.246 -7.959 -5.060 1.00 45.13 C ATOM 0 HA PRO A 101 8.224 -9.898 -2.715 1.00 20.35 H new ATOM 0 HB2 PRO A 101 10.581 -8.070 -2.456 1.00 14.00 H new ATOM 0 HB3 PRO A 101 10.585 -9.809 -2.672 1.00 14.00 H new ATOM 0 HG2 PRO A 101 11.344 -8.138 -4.652 1.00 42.45 H new ATOM 0 HG3 PRO A 101 10.548 -9.662 -4.992 1.00 42.45 H new ATOM 0 HD2 PRO A 101 9.402 -6.880 -5.041 1.00 45.13 H new ATOM 0 HD3 PRO A 101 9.055 -8.235 -6.097 1.00 45.13 H new ATOM 565 N ALA A 102 7.604 -8.669 -0.725 1.00 65.44 N ATOM 566 CA ALA A 102 7.103 -7.996 0.467 1.00 35.11 C ATOM 567 C ALA A 102 8.219 -7.234 1.155 1.00 50.53 C ATOM 568 O ALA A 102 7.986 -6.208 1.783 1.00 62.10 O ATOM 569 CB ALA A 102 6.462 -9.000 1.415 1.00 22.32 C ATOM 0 H ALA A 102 7.484 -9.682 -0.703 1.00 65.44 H new ATOM 0 HA ALA A 102 6.339 -7.279 0.167 1.00 35.11 H new ATOM 0 HB1 ALA A 102 6.093 -8.481 2.300 1.00 22.32 H new ATOM 0 HB2 ALA A 102 5.631 -9.496 0.913 1.00 22.32 H new ATOM 0 HB3 ALA A 102 7.202 -9.743 1.712 1.00 22.32 H new ATOM 575 N ASP A 103 9.440 -7.729 0.984 1.00 14.00 N ATOM 576 CA ASP A 103 10.646 -7.072 1.492 1.00 1.11 C ATOM 577 C ASP A 103 10.763 -5.679 0.885 1.00 63.42 C ATOM 578 O ASP A 103 11.063 -4.699 1.579 1.00 43.00 O ATOM 579 CB ASP A 103 11.909 -7.876 1.123 1.00 65.23 C ATOM 580 CG ASP A 103 11.954 -9.273 1.705 1.00 1.13 C ATOM 581 OD1 ASP A 103 11.451 -10.228 1.056 1.00 54.13 O ATOM 582 OD2 ASP A 103 12.493 -9.449 2.800 1.00 12.34 O ATOM 0 H ASP A 103 9.625 -8.601 0.488 1.00 14.00 H new ATOM 0 HA ASP A 103 10.566 -7.010 2.577 1.00 1.11 H new ATOM 0 HB2 ASP A 103 11.976 -7.946 0.037 1.00 65.23 H new ATOM 0 HB3 ASP A 103 12.787 -7.326 1.462 1.00 65.23 H new ATOM 587 N VAL A 104 10.475 -5.591 -0.404 1.00 43.13 N ATOM 588 CA VAL A 104 10.556 -4.342 -1.132 1.00 65.04 C ATOM 589 C VAL A 104 9.375 -3.466 -0.757 1.00 54.21 C ATOM 590 O VAL A 104 9.521 -2.271 -0.585 1.00 33.43 O ATOM 591 CB VAL A 104 10.605 -4.582 -2.676 1.00 11.34 C ATOM 592 CG1 VAL A 104 10.485 -3.277 -3.448 1.00 64.21 C ATOM 593 CG2 VAL A 104 11.907 -5.263 -3.054 1.00 4.33 C ATOM 0 H VAL A 104 10.179 -6.385 -0.972 1.00 43.13 H new ATOM 0 HA VAL A 104 11.482 -3.836 -0.858 1.00 65.04 H new ATOM 0 HB VAL A 104 9.759 -5.218 -2.937 1.00 11.34 H new ATOM 0 HG11 VAL A 104 10.523 -3.482 -4.518 1.00 64.21 H new ATOM 0 HG12 VAL A 104 9.538 -2.796 -3.204 1.00 64.21 H new ATOM 0 HG13 VAL A 104 11.308 -2.616 -3.176 1.00 64.21 H new ATOM 0 HG21 VAL A 104 11.933 -5.426 -4.131 1.00 4.33 H new ATOM 0 HG22 VAL A 104 12.746 -4.631 -2.763 1.00 4.33 H new ATOM 0 HG23 VAL A 104 11.979 -6.221 -2.540 1.00 4.33 H new ATOM 603 N ILE A 105 8.218 -4.090 -0.589 1.00 14.24 N ATOM 604 CA ILE A 105 7.003 -3.386 -0.179 1.00 44.20 C ATOM 605 C ILE A 105 7.208 -2.733 1.195 1.00 1.22 C ATOM 606 O ILE A 105 6.840 -1.566 1.411 1.00 43.43 O ATOM 607 CB ILE A 105 5.783 -4.348 -0.119 1.00 63.42 C ATOM 608 CG1 ILE A 105 5.557 -4.999 -1.498 1.00 73.32 C ATOM 609 CG2 ILE A 105 4.528 -3.593 0.343 1.00 20.13 C ATOM 610 CD1 ILE A 105 4.465 -6.056 -1.544 1.00 11.11 C ATOM 0 H ILE A 105 8.091 -5.092 -0.731 1.00 14.24 H new ATOM 0 HA ILE A 105 6.798 -2.617 -0.924 1.00 44.20 H new ATOM 0 HB ILE A 105 5.988 -5.136 0.605 1.00 63.42 H new ATOM 0 HG12 ILE A 105 5.313 -4.216 -2.216 1.00 73.32 H new ATOM 0 HG13 ILE A 105 6.493 -5.452 -1.826 1.00 73.32 H new ATOM 0 HG21 ILE A 105 3.683 -4.280 0.380 1.00 20.13 H new ATOM 0 HG22 ILE A 105 4.699 -3.175 1.335 1.00 20.13 H new ATOM 0 HG23 ILE A 105 4.310 -2.787 -0.357 1.00 20.13 H new ATOM 0 HD11 ILE A 105 4.385 -6.452 -2.556 1.00 11.11 H new ATOM 0 HD12 ILE A 105 4.712 -6.865 -0.856 1.00 11.11 H new ATOM 0 HD13 ILE A 105 3.514 -5.610 -1.252 1.00 11.11 H new ATOM 622 N ASP A 106 7.839 -3.472 2.101 1.00 25.43 N ATOM 623 CA ASP A 106 8.096 -2.971 3.440 1.00 30.40 C ATOM 624 C ASP A 106 9.071 -1.831 3.375 1.00 12.21 C ATOM 625 O ASP A 106 8.833 -0.771 3.957 1.00 4.01 O ATOM 626 CB ASP A 106 8.640 -4.059 4.367 1.00 13.23 C ATOM 627 CG ASP A 106 8.896 -3.527 5.762 1.00 32.51 C ATOM 628 OD1 ASP A 106 7.929 -3.358 6.525 1.00 11.24 O ATOM 629 OD2 ASP A 106 10.058 -3.276 6.123 1.00 50.13 O ATOM 0 H ASP A 106 8.180 -4.418 1.930 1.00 25.43 H new ATOM 0 HA ASP A 106 7.146 -2.630 3.852 1.00 30.40 H new ATOM 0 HB2 ASP A 106 7.930 -4.884 4.416 1.00 13.23 H new ATOM 0 HB3 ASP A 106 9.566 -4.460 3.954 1.00 13.23 H new ATOM 634 N ALA A 107 10.153 -2.049 2.632 1.00 54.03 N ATOM 635 CA ALA A 107 11.177 -1.043 2.427 1.00 40.04 C ATOM 636 C ALA A 107 10.570 0.227 1.828 1.00 34.10 C ATOM 637 O ALA A 107 10.871 1.340 2.278 1.00 33.43 O ATOM 638 CB ALA A 107 12.268 -1.594 1.532 1.00 5.45 C ATOM 0 H ALA A 107 10.339 -2.932 2.157 1.00 54.03 H new ATOM 0 HA ALA A 107 11.615 -0.783 3.390 1.00 40.04 H new ATOM 0 HB1 ALA A 107 13.034 -0.833 1.382 1.00 5.45 H new ATOM 0 HB2 ALA A 107 12.714 -2.471 2.000 1.00 5.45 H new ATOM 0 HB3 ALA A 107 11.842 -1.874 0.569 1.00 5.45 H new ATOM 644 N TYR A 108 9.695 0.038 0.839 1.00 41.43 N ATOM 645 CA TYR A 108 8.964 1.118 0.189 1.00 24.30 C ATOM 646 C TYR A 108 8.225 1.942 1.214 1.00 65.30 C ATOM 647 O TYR A 108 8.508 3.108 1.371 1.00 53.43 O ATOM 648 CB TYR A 108 7.976 0.547 -0.847 1.00 34.43 C ATOM 649 CG TYR A 108 7.059 1.570 -1.518 1.00 52.04 C ATOM 650 CD1 TYR A 108 5.749 1.753 -1.087 1.00 74.15 C ATOM 651 CD2 TYR A 108 7.499 2.332 -2.578 1.00 64.53 C ATOM 652 CE1 TYR A 108 4.914 2.667 -1.703 1.00 11.11 C ATOM 653 CE2 TYR A 108 6.677 3.251 -3.199 1.00 33.32 C ATOM 654 CZ TYR A 108 5.384 3.412 -2.759 1.00 41.13 C ATOM 655 OH TYR A 108 4.558 4.323 -3.381 1.00 34.13 O ATOM 0 H TYR A 108 9.474 -0.884 0.464 1.00 41.43 H new ATOM 0 HA TYR A 108 9.679 1.760 -0.326 1.00 24.30 H new ATOM 0 HB2 TYR A 108 8.546 0.033 -1.621 1.00 34.43 H new ATOM 0 HB3 TYR A 108 7.356 -0.203 -0.356 1.00 34.43 H new ATOM 0 HD1 TYR A 108 5.378 1.171 -0.257 1.00 74.15 H new ATOM 0 HD2 TYR A 108 8.512 2.207 -2.932 1.00 64.53 H new ATOM 0 HE1 TYR A 108 3.899 2.795 -1.357 1.00 11.11 H new ATOM 0 HE2 TYR A 108 7.047 3.840 -4.025 1.00 33.32 H new ATOM 0 HH TYR A 108 5.095 4.927 -3.935 1.00 34.13 H new ATOM 665 N HIS A 109 7.336 1.309 1.960 1.00 63.23 N ATOM 666 CA HIS A 109 6.533 2.027 2.942 1.00 24.34 C ATOM 667 C HIS A 109 7.342 2.571 4.104 1.00 55.10 C ATOM 668 O HIS A 109 6.908 3.478 4.799 1.00 54.35 O ATOM 669 CB HIS A 109 5.335 1.218 3.426 1.00 32.11 C ATOM 670 CG HIS A 109 4.256 1.126 2.401 1.00 14.32 C ATOM 671 ND1 HIS A 109 3.399 2.166 2.108 1.00 40.34 N ATOM 672 CD2 HIS A 109 3.935 0.127 1.549 1.00 63.13 C ATOM 673 CE1 HIS A 109 2.611 1.786 1.111 1.00 23.12 C ATOM 674 NE2 HIS A 109 2.890 0.547 0.728 1.00 55.44 N ATOM 0 H HIS A 109 7.151 0.307 1.908 1.00 63.23 H new ATOM 0 HA HIS A 109 6.144 2.894 2.408 1.00 24.34 H new ATOM 0 HB2 HIS A 109 5.663 0.214 3.694 1.00 32.11 H new ATOM 0 HB3 HIS A 109 4.934 1.675 4.331 1.00 32.11 H new ATOM 0 HD2 HIS A 109 4.412 -0.841 1.511 1.00 63.13 H new ATOM 0 HE1 HIS A 109 1.843 2.404 0.669 1.00 23.12 H new ATOM 0 HE2 HIS A 109 2.435 0.013 -0.013 1.00 55.44 H new ATOM 682 N ALA A 110 8.513 2.023 4.306 1.00 0.50 N ATOM 683 CA ALA A 110 9.399 2.497 5.337 1.00 14.02 C ATOM 684 C ALA A 110 10.219 3.694 4.859 1.00 45.21 C ATOM 685 O ALA A 110 10.605 4.539 5.657 1.00 53.12 O ATOM 686 CB ALA A 110 10.318 1.381 5.792 1.00 1.33 C ATOM 0 H ALA A 110 8.877 1.240 3.763 1.00 0.50 H new ATOM 0 HA ALA A 110 8.789 2.823 6.179 1.00 14.02 H new ATOM 0 HB1 ALA A 110 10.983 1.752 6.572 1.00 1.33 H new ATOM 0 HB2 ALA A 110 9.723 0.557 6.185 1.00 1.33 H new ATOM 0 HB3 ALA A 110 10.910 1.030 4.947 1.00 1.33 H new ATOM 692 N ALA A 111 10.459 3.785 3.558 1.00 1.34 N ATOM 693 CA ALA A 111 11.303 4.845 3.018 1.00 40.01 C ATOM 694 C ALA A 111 10.453 5.957 2.501 1.00 61.42 C ATOM 695 O ALA A 111 10.848 7.123 2.465 1.00 65.22 O ATOM 696 CB ALA A 111 12.116 4.309 1.861 1.00 14.03 C ATOM 0 H ALA A 111 10.084 3.143 2.860 1.00 1.34 H new ATOM 0 HA ALA A 111 11.957 5.205 3.812 1.00 40.01 H new ATOM 0 HB1 ALA A 111 12.745 5.103 1.460 1.00 14.03 H new ATOM 0 HB2 ALA A 111 12.744 3.488 2.207 1.00 14.03 H new ATOM 0 HB3 ALA A 111 11.445 3.949 1.081 1.00 14.03 H new ATOM 702 N THR A 112 9.315 5.580 2.087 1.00 13.32 N ATOM 703 CA THR A 112 8.404 6.395 1.437 1.00 65.53 C ATOM 704 C THR A 112 7.022 6.265 2.114 1.00 31.32 C ATOM 705 O THR A 112 6.296 5.297 1.860 1.00 52.52 O ATOM 706 CB THR A 112 8.407 5.967 -0.049 1.00 11.52 C ATOM 707 OG1 THR A 112 9.667 6.324 -0.651 1.00 51.30 O ATOM 708 CG2 THR A 112 7.288 6.562 -0.809 1.00 41.43 C ATOM 709 OXT THR A 112 6.680 7.137 2.943 1.00 36.56 O ATOM 0 H THR A 112 8.980 4.624 2.206 1.00 13.32 H new ATOM 0 HA THR A 112 8.665 7.452 1.496 1.00 65.53 H new ATOM 0 HB THR A 112 8.273 4.886 -0.083 1.00 11.52 H new ATOM 0 HG1 THR A 112 9.990 5.579 -1.200 1.00 51.30 H new ATOM 0 HG21 THR A 112 7.336 6.230 -1.846 1.00 41.43 H new ATOM 0 HG22 THR A 112 6.342 6.246 -0.370 1.00 41.43 H new ATOM 0 HG23 THR A 112 7.360 7.649 -0.772 1.00 41.43 H new TER 717 THR A 112