USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=6 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 K(o=0,f=-0.95) USER MOD Single : A 80 SER OG : rot -99:sc= 0.778 USER MOD Single : A 90 ASN : amide:sc= -0.61 X(o=-0.61,f=-0.76) USER MOD Single : A 92 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-0.13) 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 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0424 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 12.826 -6.370 24.581 1.00 11.00 N ATOM 2 CA MET A 65 11.823 -7.436 24.546 1.00 43.05 C ATOM 3 C MET A 65 10.757 -7.066 23.534 1.00 22.40 C ATOM 4 O MET A 65 9.884 -6.249 23.833 1.00 42.42 O ATOM 5 CB MET A 65 11.160 -7.634 25.928 1.00 22.13 C ATOM 6 CG MET A 65 12.120 -7.936 27.071 1.00 13.42 C ATOM 7 SD MET A 65 11.267 -8.095 28.656 1.00 74.11 S ATOM 8 CE MET A 65 12.659 -8.298 29.771 1.00 41.22 C ATOM 0 HA MET A 65 12.317 -8.368 24.270 1.00 43.05 H new ATOM 0 HB2 MET A 65 10.598 -6.734 26.176 1.00 22.13 H new ATOM 0 HB3 MET A 65 10.440 -8.449 25.854 1.00 22.13 H new ATOM 0 HG2 MET A 65 12.659 -8.859 26.856 1.00 13.42 H new ATOM 0 HG3 MET A 65 12.863 -7.141 27.138 1.00 13.42 H new ATOM 0 HE1 MET A 65 12.294 -8.409 30.792 1.00 41.22 H new ATOM 0 HE2 MET A 65 13.224 -9.186 29.489 1.00 41.22 H new ATOM 0 HE3 MET A 65 13.305 -7.422 29.710 1.00 41.22 H new ATOM 18 N SER A 66 10.871 -7.631 22.333 1.00 24.02 N ATOM 19 CA SER A 66 9.952 -7.399 21.215 1.00 44.11 C ATOM 20 C SER A 66 10.095 -5.983 20.632 1.00 13.15 C ATOM 21 O SER A 66 9.545 -5.014 21.157 1.00 4.32 O ATOM 22 CB SER A 66 8.496 -7.706 21.601 1.00 34.25 C ATOM 23 OG SER A 66 8.365 -9.054 22.045 1.00 4.22 O ATOM 0 H SER A 66 11.624 -8.280 22.103 1.00 24.02 H new ATOM 0 HA SER A 66 10.234 -8.097 20.427 1.00 44.11 H new ATOM 0 HB2 SER A 66 8.172 -7.026 22.389 1.00 34.25 H new ATOM 0 HB3 SER A 66 7.844 -7.535 20.744 1.00 34.25 H new ATOM 0 HG SER A 66 7.432 -9.229 22.288 1.00 4.22 H new ATOM 29 N GLY A 67 10.857 -5.870 19.573 1.00 74.33 N ATOM 30 CA GLY A 67 11.048 -4.599 18.934 1.00 33.25 C ATOM 31 C GLY A 67 10.168 -4.465 17.714 1.00 62.43 C ATOM 32 O GLY A 67 8.951 -4.385 17.822 1.00 40.14 O ATOM 0 H GLY A 67 11.355 -6.646 19.137 1.00 74.33 H new ATOM 0 HA2 GLY A 67 10.823 -3.797 19.638 1.00 33.25 H new ATOM 0 HA3 GLY A 67 12.093 -4.487 18.646 1.00 33.25 H new ATOM 36 N SER A 68 10.768 -4.459 16.569 1.00 20.53 N ATOM 37 CA SER A 68 10.039 -4.368 15.337 1.00 53.25 C ATOM 38 C SER A 68 9.700 -5.778 14.845 1.00 74.00 C ATOM 39 O SER A 68 10.596 -6.543 14.460 1.00 65.13 O ATOM 40 CB SER A 68 10.878 -3.610 14.316 1.00 10.22 C ATOM 41 OG SER A 68 11.288 -2.353 14.863 1.00 51.32 O ATOM 0 H SER A 68 11.780 -4.517 16.456 1.00 20.53 H new ATOM 0 HA SER A 68 9.105 -3.825 15.485 1.00 53.25 H new ATOM 0 HB2 SER A 68 11.752 -4.200 14.040 1.00 10.22 H new ATOM 0 HB3 SER A 68 10.302 -3.450 13.405 1.00 10.22 H new ATOM 0 HG SER A 68 11.829 -1.870 14.204 1.00 51.32 H new ATOM 47 N GLY A 69 8.436 -6.133 14.907 1.00 32.44 N ATOM 48 CA GLY A 69 8.029 -7.465 14.508 1.00 5.43 C ATOM 49 C GLY A 69 6.534 -7.638 14.521 1.00 42.40 C ATOM 50 O GLY A 69 6.011 -8.616 15.070 1.00 14.43 O ATOM 0 H GLY A 69 7.679 -5.528 15.225 1.00 32.44 H new ATOM 0 HA2 GLY A 69 8.407 -7.672 13.507 1.00 5.43 H new ATOM 0 HA3 GLY A 69 8.482 -8.196 15.178 1.00 5.43 H new ATOM 54 N ARG A 70 5.845 -6.679 13.956 1.00 32.21 N ATOM 55 CA ARG A 70 4.395 -6.715 13.856 1.00 71.14 C ATOM 56 C ARG A 70 3.976 -6.513 12.413 1.00 11.32 C ATOM 57 O ARG A 70 2.887 -6.012 12.129 1.00 61.42 O ATOM 58 CB ARG A 70 3.700 -5.668 14.757 1.00 53.02 C ATOM 59 CG ARG A 70 3.626 -5.995 16.253 1.00 11.34 C ATOM 60 CD ARG A 70 4.955 -5.887 16.967 1.00 14.11 C ATOM 61 NE ARG A 70 4.822 -6.225 18.383 1.00 63.50 N ATOM 62 CZ ARG A 70 5.572 -5.729 19.366 1.00 62.22 C ATOM 63 NH1 ARG A 70 6.583 -4.918 19.101 1.00 12.41 N ATOM 64 NH2 ARG A 70 5.325 -6.067 20.616 1.00 24.53 N ATOM 0 H ARG A 70 6.269 -5.845 13.549 1.00 32.21 H new ATOM 0 HA ARG A 70 4.076 -7.696 14.209 1.00 71.14 H new ATOM 0 HB2 ARG A 70 4.221 -4.718 14.641 1.00 53.02 H new ATOM 0 HB3 ARG A 70 2.684 -5.521 14.389 1.00 53.02 H new ATOM 0 HG2 ARG A 70 2.913 -5.321 16.728 1.00 11.34 H new ATOM 0 HG3 ARG A 70 3.239 -7.007 16.376 1.00 11.34 H new ATOM 0 HD2 ARG A 70 5.679 -6.553 16.497 1.00 14.11 H new ATOM 0 HD3 ARG A 70 5.343 -4.874 16.867 1.00 14.11 H new ATOM 0 HE ARG A 70 4.096 -6.895 18.639 1.00 63.50 H new ATOM 0 HH11 ARG A 70 6.795 -4.666 18.136 1.00 12.41 H new ATOM 0 HH12 ARG A 70 7.150 -4.544 19.862 1.00 12.41 H new ATOM 0 HH21 ARG A 70 4.560 -6.708 20.830 1.00 24.53 H new ATOM 0 HH22 ARG A 70 5.898 -5.688 21.370 1.00 24.53 H new ATOM 78 N GLY A 71 4.810 -6.956 11.505 1.00 30.31 N ATOM 79 CA GLY A 71 4.521 -6.821 10.112 1.00 31.42 C ATOM 80 C GLY A 71 3.711 -7.990 9.664 1.00 1.11 C ATOM 81 O GLY A 71 4.250 -9.020 9.263 1.00 54.42 O ATOM 0 H GLY A 71 5.697 -7.414 11.714 1.00 30.31 H new ATOM 0 HA2 GLY A 71 3.976 -5.895 9.929 1.00 31.42 H new ATOM 0 HA3 GLY A 71 5.447 -6.764 9.540 1.00 31.42 H new ATOM 85 N ARG A 72 2.426 -7.866 9.785 1.00 73.22 N ATOM 86 CA ARG A 72 1.535 -8.948 9.457 1.00 43.30 C ATOM 87 C ARG A 72 0.771 -8.665 8.169 1.00 43.22 C ATOM 88 O ARG A 72 0.170 -9.561 7.573 1.00 14.35 O ATOM 89 CB ARG A 72 0.555 -9.173 10.606 1.00 22.31 C ATOM 90 CG ARG A 72 1.218 -9.538 11.924 1.00 65.42 C ATOM 91 CD ARG A 72 0.198 -9.656 13.040 1.00 64.34 C ATOM 92 NE ARG A 72 -0.490 -8.383 13.299 1.00 65.43 N ATOM 93 CZ ARG A 72 -1.677 -8.258 13.912 1.00 20.22 C ATOM 94 NH1 ARG A 72 -2.356 -9.333 14.285 1.00 44.42 N ATOM 95 NH2 ARG A 72 -2.183 -7.053 14.129 1.00 2.42 N ATOM 0 H ARG A 72 1.962 -7.019 10.112 1.00 73.22 H new ATOM 0 HA ARG A 72 2.132 -9.847 9.303 1.00 43.30 H new ATOM 0 HB2 ARG A 72 -0.037 -8.268 10.747 1.00 22.31 H new ATOM 0 HB3 ARG A 72 -0.138 -9.967 10.328 1.00 22.31 H new ATOM 0 HG2 ARG A 72 1.752 -10.482 11.816 1.00 65.42 H new ATOM 0 HG3 ARG A 72 1.958 -8.781 12.183 1.00 65.42 H new ATOM 0 HD2 ARG A 72 -0.537 -10.418 12.780 1.00 64.34 H new ATOM 0 HD3 ARG A 72 0.695 -9.990 13.951 1.00 64.34 H new ATOM 0 HE ARG A 72 -0.029 -7.528 12.988 1.00 65.43 H new ATOM 0 HH11 ARG A 72 -1.977 -10.263 14.107 1.00 44.42 H new ATOM 0 HH12 ARG A 72 -3.258 -9.231 14.751 1.00 44.42 H new ATOM 0 HH21 ARG A 72 -1.670 -6.223 13.830 1.00 2.42 H new ATOM 0 HH22 ARG A 72 -3.085 -6.955 14.595 1.00 2.42 H new ATOM 109 N GLY A 73 0.801 -7.428 7.736 1.00 10.32 N ATOM 110 CA GLY A 73 0.047 -7.043 6.574 1.00 43.45 C ATOM 111 C GLY A 73 0.814 -7.165 5.276 1.00 75.43 C ATOM 112 O GLY A 73 1.080 -6.157 4.616 1.00 14.51 O ATOM 0 H GLY A 73 1.337 -6.676 8.170 1.00 10.32 H new ATOM 0 HA2 GLY A 73 -0.849 -7.660 6.514 1.00 43.45 H new ATOM 0 HA3 GLY A 73 -0.284 -6.011 6.693 1.00 43.45 H new ATOM 116 N ALA A 74 1.153 -8.377 4.891 1.00 2.32 N ATOM 117 CA ALA A 74 1.844 -8.610 3.611 1.00 72.12 C ATOM 118 C ALA A 74 0.870 -9.093 2.582 1.00 63.15 C ATOM 119 O ALA A 74 1.210 -9.808 1.636 1.00 30.14 O ATOM 120 CB ALA A 74 3.016 -9.553 3.762 1.00 5.04 C ATOM 0 H ALA A 74 0.969 -9.221 5.433 1.00 2.32 H new ATOM 0 HA ALA A 74 2.259 -7.661 3.272 1.00 72.12 H new ATOM 0 HB1 ALA A 74 3.495 -9.696 2.794 1.00 5.04 H new ATOM 0 HB2 ALA A 74 3.735 -9.130 4.464 1.00 5.04 H new ATOM 0 HB3 ALA A 74 2.664 -10.514 4.138 1.00 5.04 H new ATOM 126 N ILE A 75 -0.331 -8.647 2.758 1.00 34.25 N ATOM 127 CA ILE A 75 -1.410 -8.919 1.870 1.00 2.45 C ATOM 128 C ILE A 75 -1.197 -8.062 0.619 1.00 63.14 C ATOM 129 O ILE A 75 -0.491 -7.041 0.694 1.00 41.32 O ATOM 130 CB ILE A 75 -2.754 -8.547 2.559 1.00 24.42 C ATOM 131 CG1 ILE A 75 -2.875 -9.240 3.926 1.00 1.40 C ATOM 132 CG2 ILE A 75 -3.937 -8.892 1.687 1.00 20.34 C ATOM 133 CD1 ILE A 75 -2.716 -10.754 3.886 1.00 63.43 C ATOM 0 H ILE A 75 -0.595 -8.063 3.552 1.00 34.25 H new ATOM 0 HA ILE A 75 -1.445 -9.975 1.603 1.00 2.45 H new ATOM 0 HB ILE A 75 -2.756 -7.468 2.713 1.00 24.42 H new ATOM 0 HG12 ILE A 75 -2.121 -8.826 4.596 1.00 1.40 H new ATOM 0 HG13 ILE A 75 -3.848 -9.001 4.355 1.00 1.40 H new ATOM 0 HG21 ILE A 75 -4.859 -8.619 2.200 1.00 20.34 H new ATOM 0 HG22 ILE A 75 -3.868 -8.344 0.747 1.00 20.34 H new ATOM 0 HG23 ILE A 75 -3.939 -9.963 1.483 1.00 20.34 H new ATOM 0 HD11 ILE A 75 -2.816 -11.157 4.894 1.00 63.43 H new ATOM 0 HD12 ILE A 75 -3.486 -11.184 3.245 1.00 63.43 H new ATOM 0 HD13 ILE A 75 -1.732 -11.006 3.490 1.00 63.43 H new ATOM 145 N ASP A 76 -1.781 -8.471 -0.502 1.00 65.25 N ATOM 146 CA ASP A 76 -1.602 -7.768 -1.780 1.00 62.43 C ATOM 147 C ASP A 76 -2.063 -6.332 -1.632 1.00 15.32 C ATOM 148 O ASP A 76 -3.114 -6.063 -1.018 1.00 45.04 O ATOM 149 CB ASP A 76 -2.373 -8.465 -2.902 1.00 40.15 C ATOM 150 CG ASP A 76 -1.921 -8.024 -4.279 1.00 1.15 C ATOM 151 OD1 ASP A 76 -0.825 -8.469 -4.719 1.00 24.14 O ATOM 152 OD2 ASP A 76 -2.653 -7.298 -4.976 1.00 1.02 O ATOM 0 H ASP A 76 -2.387 -9.290 -0.558 1.00 65.25 H new ATOM 0 HA ASP A 76 -0.545 -7.783 -2.046 1.00 62.43 H new ATOM 0 HB2 ASP A 76 -2.246 -9.544 -2.810 1.00 40.15 H new ATOM 0 HB3 ASP A 76 -3.437 -8.259 -2.789 1.00 40.15 H new ATOM 157 N ARG A 77 -1.287 -5.409 -2.131 1.00 24.04 N ATOM 158 CA ARG A 77 -1.591 -4.021 -1.899 1.00 21.40 C ATOM 159 C ARG A 77 -2.031 -3.271 -3.107 1.00 31.41 C ATOM 160 O ARG A 77 -1.681 -3.613 -4.251 1.00 65.34 O ATOM 161 CB ARG A 77 -0.462 -3.305 -1.177 1.00 64.21 C ATOM 162 CG ARG A 77 -0.318 -3.778 0.237 1.00 72.11 C ATOM 163 CD ARG A 77 0.738 -3.031 1.005 1.00 31.14 C ATOM 164 NE ARG A 77 0.837 -3.552 2.377 1.00 63.34 N ATOM 165 CZ ARG A 77 1.367 -2.898 3.415 1.00 72.13 C ATOM 166 NH1 ARG A 77 1.923 -1.717 3.252 1.00 44.13 N ATOM 167 NH2 ARG A 77 1.362 -3.449 4.617 1.00 53.03 N ATOM 0 H ARG A 77 -0.453 -5.586 -2.691 1.00 24.04 H new ATOM 0 HA ARG A 77 -2.461 -4.036 -1.242 1.00 21.40 H new ATOM 0 HB2 ARG A 77 0.473 -3.469 -1.712 1.00 64.21 H new ATOM 0 HB3 ARG A 77 -0.649 -2.231 -1.184 1.00 64.21 H new ATOM 0 HG2 ARG A 77 -1.275 -3.671 0.749 1.00 72.11 H new ATOM 0 HG3 ARG A 77 -0.074 -4.840 0.235 1.00 72.11 H new ATOM 0 HD2 ARG A 77 1.700 -3.128 0.502 1.00 31.14 H new ATOM 0 HD3 ARG A 77 0.496 -1.968 1.029 1.00 31.14 H new ATOM 0 HE ARG A 77 0.471 -4.488 2.550 1.00 63.34 H new ATOM 0 HH11 ARG A 77 1.953 -1.291 2.326 1.00 44.13 H new ATOM 0 HH12 ARG A 77 2.324 -1.227 4.052 1.00 44.13 H new ATOM 0 HH21 ARG A 77 0.953 -4.374 4.752 1.00 53.03 H new ATOM 0 HH22 ARG A 77 1.767 -2.949 5.409 1.00 53.03 H new ATOM 181 N GLU A 78 -2.834 -2.260 -2.827 1.00 54.52 N ATOM 182 CA GLU A 78 -3.383 -1.327 -3.782 1.00 24.43 C ATOM 183 C GLU A 78 -2.269 -0.777 -4.658 1.00 43.24 C ATOM 184 O GLU A 78 -2.261 -0.970 -5.882 1.00 53.11 O ATOM 185 CB GLU A 78 -4.040 -0.199 -2.993 1.00 13.05 C ATOM 186 CG GLU A 78 -4.805 0.803 -3.827 1.00 1.05 C ATOM 187 CD GLU A 78 -5.896 0.150 -4.621 1.00 2.01 C ATOM 188 OE1 GLU A 78 -5.795 0.101 -5.859 1.00 1.23 O ATOM 189 OE2 GLU A 78 -6.857 -0.355 -4.017 1.00 3.40 O ATOM 0 H GLU A 78 -3.134 -2.061 -1.873 1.00 54.52 H new ATOM 0 HA GLU A 78 -4.114 -1.814 -4.427 1.00 24.43 H new ATOM 0 HB2 GLU A 78 -4.721 -0.636 -2.262 1.00 13.05 H new ATOM 0 HB3 GLU A 78 -3.268 0.330 -2.434 1.00 13.05 H new ATOM 0 HG2 GLU A 78 -5.235 1.564 -3.176 1.00 1.05 H new ATOM 0 HG3 GLU A 78 -4.118 1.312 -4.503 1.00 1.05 H new ATOM 196 N GLN A 79 -1.316 -0.136 -4.027 1.00 41.23 N ATOM 197 CA GLN A 79 -0.164 0.356 -4.719 1.00 74.31 C ATOM 198 C GLN A 79 0.842 -0.753 -4.777 1.00 73.40 C ATOM 199 O GLN A 79 1.409 -1.117 -3.767 1.00 41.24 O ATOM 200 CB GLN A 79 0.451 1.563 -4.006 1.00 63.51 C ATOM 201 CG GLN A 79 -0.437 2.790 -3.937 1.00 41.41 C ATOM 202 CD GLN A 79 0.201 3.905 -3.126 1.00 54.00 C ATOM 203 OE1 GLN A 79 0.975 3.652 -2.201 1.00 33.21 O ATOM 204 NE2 GLN A 79 -0.105 5.128 -3.456 1.00 45.40 N ATOM 0 H GLN A 79 -1.322 0.055 -3.025 1.00 41.23 H new ATOM 0 HA GLN A 79 -0.458 0.680 -5.717 1.00 74.31 H new ATOM 0 HB2 GLN A 79 0.717 1.269 -2.991 1.00 63.51 H new ATOM 0 HB3 GLN A 79 1.377 1.832 -4.513 1.00 63.51 H new ATOM 0 HG2 GLN A 79 -0.643 3.147 -4.946 1.00 41.41 H new ATOM 0 HG3 GLN A 79 -1.395 2.520 -3.493 1.00 41.41 H new ATOM 0 HE21 GLN A 79 -0.749 5.302 -4.227 1.00 45.40 H new ATOM 0 HE22 GLN A 79 0.300 5.911 -2.943 1.00 45.40 H new ATOM 213 N SER A 80 0.990 -1.339 -5.924 1.00 11.45 N ATOM 214 CA SER A 80 1.957 -2.388 -6.124 1.00 20.53 C ATOM 215 C SER A 80 2.809 -2.127 -7.357 1.00 74.32 C ATOM 216 O SER A 80 3.994 -2.480 -7.393 1.00 73.33 O ATOM 217 CB SER A 80 1.266 -3.753 -6.160 1.00 73.12 C ATOM 218 OG SER A 80 -0.073 -3.626 -6.644 1.00 63.24 O ATOM 0 H SER A 80 0.445 -1.107 -6.754 1.00 11.45 H new ATOM 0 HA SER A 80 2.643 -2.397 -5.277 1.00 20.53 H new ATOM 0 HB2 SER A 80 1.827 -4.434 -6.800 1.00 73.12 H new ATOM 0 HB3 SER A 80 1.258 -4.189 -5.161 1.00 73.12 H new ATOM 0 HG SER A 80 -0.695 -3.615 -5.887 1.00 63.24 H new ATOM 224 N ALA A 81 2.235 -1.447 -8.347 1.00 42.30 N ATOM 225 CA ALA A 81 2.979 -1.102 -9.547 1.00 23.12 C ATOM 226 C ALA A 81 4.021 -0.051 -9.211 1.00 3.33 C ATOM 227 O ALA A 81 5.182 -0.123 -9.658 1.00 13.43 O ATOM 228 CB ALA A 81 2.049 -0.619 -10.643 1.00 60.32 C ATOM 0 H ALA A 81 1.266 -1.128 -8.339 1.00 42.30 H new ATOM 0 HA ALA A 81 3.484 -1.993 -9.920 1.00 23.12 H new ATOM 0 HB1 ALA A 81 2.631 -0.367 -11.530 1.00 60.32 H new ATOM 0 HB2 ALA A 81 1.336 -1.406 -10.888 1.00 60.32 H new ATOM 0 HB3 ALA A 81 1.510 0.264 -10.300 1.00 60.32 H new ATOM 234 N ALA A 82 3.619 0.876 -8.356 1.00 51.33 N ATOM 235 CA ALA A 82 4.484 1.939 -7.888 1.00 31.42 C ATOM 236 C ALA A 82 5.643 1.356 -7.093 1.00 11.11 C ATOM 237 O ALA A 82 6.742 1.903 -7.096 1.00 54.04 O ATOM 238 CB ALA A 82 3.696 2.926 -7.045 1.00 23.44 C ATOM 0 H ALA A 82 2.677 0.909 -7.967 1.00 51.33 H new ATOM 0 HA ALA A 82 4.888 2.472 -8.749 1.00 31.42 H new ATOM 0 HB1 ALA A 82 4.358 3.720 -6.700 1.00 23.44 H new ATOM 0 HB2 ALA A 82 2.894 3.357 -7.644 1.00 23.44 H new ATOM 0 HB3 ALA A 82 3.269 2.410 -6.185 1.00 23.44 H new ATOM 244 N ILE A 83 5.393 0.218 -6.439 1.00 72.10 N ATOM 245 CA ILE A 83 6.418 -0.485 -5.677 1.00 40.45 C ATOM 246 C ILE A 83 7.464 -1.056 -6.637 1.00 31.22 C ATOM 247 O ILE A 83 8.651 -0.923 -6.410 1.00 41.43 O ATOM 248 CB ILE A 83 5.814 -1.628 -4.798 1.00 32.41 C ATOM 249 CG1 ILE A 83 4.773 -1.063 -3.824 1.00 12.35 C ATOM 250 CG2 ILE A 83 6.907 -2.371 -4.032 1.00 43.11 C ATOM 251 CD1 ILE A 83 4.205 -2.084 -2.853 1.00 12.01 C ATOM 0 H ILE A 83 4.480 -0.236 -6.425 1.00 72.10 H new ATOM 0 HA ILE A 83 6.885 0.231 -5.001 1.00 40.45 H new ATOM 0 HB ILE A 83 5.324 -2.339 -5.464 1.00 32.41 H new ATOM 0 HG12 ILE A 83 5.228 -0.252 -3.255 1.00 12.35 H new ATOM 0 HG13 ILE A 83 3.954 -0.630 -4.398 1.00 12.35 H new ATOM 0 HG21 ILE A 83 6.457 -3.160 -3.430 1.00 43.11 H new ATOM 0 HG22 ILE A 83 7.611 -2.811 -4.738 1.00 43.11 H new ATOM 0 HG23 ILE A 83 7.434 -1.673 -3.381 1.00 43.11 H new ATOM 0 HD11 ILE A 83 3.477 -1.601 -2.201 1.00 12.01 H new ATOM 0 HD12 ILE A 83 3.718 -2.884 -3.410 1.00 12.01 H new ATOM 0 HD13 ILE A 83 5.012 -2.501 -2.250 1.00 12.01 H new ATOM 263 N ARG A 84 6.992 -1.650 -7.733 1.00 14.12 N ATOM 264 CA ARG A 84 7.864 -2.215 -8.781 1.00 71.20 C ATOM 265 C ARG A 84 8.777 -1.137 -9.349 1.00 33.13 C ATOM 266 O ARG A 84 9.984 -1.322 -9.467 1.00 54.51 O ATOM 267 CB ARG A 84 7.016 -2.781 -9.924 1.00 3.01 C ATOM 268 CG ARG A 84 6.151 -3.966 -9.551 1.00 21.55 C ATOM 269 CD ARG A 84 5.131 -4.267 -10.643 1.00 51.14 C ATOM 270 NE ARG A 84 5.740 -4.555 -11.951 1.00 4.02 N ATOM 271 CZ ARG A 84 5.477 -3.875 -13.095 1.00 13.35 C ATOM 272 NH1 ARG A 84 4.778 -2.741 -13.065 1.00 31.43 N ATOM 273 NH2 ARG A 84 5.928 -4.329 -14.251 1.00 51.32 N ATOM 0 H ARG A 84 5.996 -1.757 -7.926 1.00 14.12 H new ATOM 0 HA ARG A 84 8.463 -3.007 -8.332 1.00 71.20 H new ATOM 0 HB2 ARG A 84 6.374 -1.988 -10.308 1.00 3.01 H new ATOM 0 HB3 ARG A 84 7.679 -3.076 -10.737 1.00 3.01 H new ATOM 0 HG2 ARG A 84 6.780 -4.841 -9.385 1.00 21.55 H new ATOM 0 HG3 ARG A 84 5.635 -3.762 -8.613 1.00 21.55 H new ATOM 0 HD2 ARG A 84 4.525 -5.120 -10.338 1.00 51.14 H new ATOM 0 HD3 ARG A 84 4.457 -3.416 -10.744 1.00 51.14 H new ATOM 0 HE ARG A 84 6.410 -5.323 -12.001 1.00 4.02 H new ATOM 0 HH11 ARG A 84 4.435 -2.377 -12.176 1.00 31.43 H new ATOM 0 HH12 ARG A 84 4.586 -2.237 -13.931 1.00 31.43 H new ATOM 0 HH21 ARG A 84 6.474 -5.190 -14.283 1.00 51.32 H new ATOM 0 HH22 ARG A 84 5.731 -3.818 -15.112 1.00 51.32 H new ATOM 287 N GLU A 85 8.189 -0.003 -9.658 1.00 54.51 N ATOM 288 CA GLU A 85 8.918 1.109 -10.250 1.00 13.54 C ATOM 289 C GLU A 85 9.925 1.692 -9.259 1.00 74.02 C ATOM 290 O GLU A 85 11.069 2.000 -9.618 1.00 24.34 O ATOM 291 CB GLU A 85 7.936 2.160 -10.745 1.00 13.20 C ATOM 292 CG GLU A 85 6.930 1.604 -11.747 1.00 45.42 C ATOM 293 CD GLU A 85 7.583 1.048 -12.995 1.00 12.23 C ATOM 294 OE1 GLU A 85 8.087 -0.094 -12.988 1.00 2.13 O ATOM 295 OE2 GLU A 85 7.598 1.747 -14.022 1.00 54.34 O ATOM 0 H GLU A 85 7.197 0.179 -9.509 1.00 54.51 H new ATOM 0 HA GLU A 85 9.489 0.748 -11.105 1.00 13.54 H new ATOM 0 HB2 GLU A 85 7.400 2.579 -9.894 1.00 13.20 H new ATOM 0 HB3 GLU A 85 8.489 2.978 -11.208 1.00 13.20 H new ATOM 0 HG2 GLU A 85 6.346 0.818 -11.269 1.00 45.42 H new ATOM 0 HG3 GLU A 85 6.233 2.393 -12.029 1.00 45.42 H new ATOM 302 N TRP A 86 9.505 1.800 -8.013 1.00 31.41 N ATOM 303 CA TRP A 86 10.357 2.255 -6.915 1.00 44.54 C ATOM 304 C TRP A 86 11.527 1.283 -6.745 1.00 25.41 C ATOM 305 O TRP A 86 12.694 1.684 -6.581 1.00 55.41 O ATOM 306 CB TRP A 86 9.507 2.303 -5.638 1.00 54.25 C ATOM 307 CG TRP A 86 10.228 2.656 -4.373 1.00 51.34 C ATOM 308 CD1 TRP A 86 10.434 3.895 -3.868 1.00 5.13 C ATOM 309 CD2 TRP A 86 10.798 1.740 -3.433 1.00 11.13 C ATOM 310 NE1 TRP A 86 11.109 3.817 -2.678 1.00 13.33 N ATOM 311 CE2 TRP A 86 11.342 2.499 -2.386 1.00 64.51 C ATOM 312 CE3 TRP A 86 10.899 0.353 -3.383 1.00 43.42 C ATOM 313 CZ2 TRP A 86 11.984 1.912 -1.298 1.00 50.22 C ATOM 314 CZ3 TRP A 86 11.534 -0.226 -2.314 1.00 61.13 C ATOM 315 CH2 TRP A 86 12.071 0.550 -1.282 1.00 64.34 C ATOM 0 H TRP A 86 8.553 1.573 -7.725 1.00 31.41 H new ATOM 0 HA TRP A 86 10.760 3.246 -7.123 1.00 44.54 H new ATOM 0 HB2 TRP A 86 8.705 3.026 -5.788 1.00 54.25 H new ATOM 0 HB3 TRP A 86 9.037 1.329 -5.503 1.00 54.25 H new ATOM 0 HD1 TRP A 86 10.112 4.814 -4.336 1.00 5.13 H new ATOM 0 HE1 TRP A 86 11.392 4.611 -2.103 1.00 13.33 H new ATOM 0 HE3 TRP A 86 10.485 -0.257 -4.172 1.00 43.42 H new ATOM 0 HZ2 TRP A 86 12.396 2.511 -0.499 1.00 50.22 H new ATOM 0 HZ3 TRP A 86 11.621 -1.302 -2.268 1.00 61.13 H new ATOM 0 HH2 TRP A 86 12.565 0.061 -0.455 1.00 64.34 H new ATOM 326 N ALA A 87 11.209 0.012 -6.825 1.00 5.15 N ATOM 327 CA ALA A 87 12.174 -1.046 -6.705 1.00 62.35 C ATOM 328 C ALA A 87 13.216 -0.952 -7.800 1.00 21.53 C ATOM 329 O ALA A 87 14.389 -1.134 -7.541 1.00 44.14 O ATOM 330 CB ALA A 87 11.485 -2.386 -6.736 1.00 24.11 C ATOM 0 H ALA A 87 10.256 -0.317 -6.978 1.00 5.15 H new ATOM 0 HA ALA A 87 12.684 -0.941 -5.748 1.00 62.35 H new ATOM 0 HB1 ALA A 87 12.227 -3.179 -6.644 1.00 24.11 H new ATOM 0 HB2 ALA A 87 10.780 -2.452 -5.908 1.00 24.11 H new ATOM 0 HB3 ALA A 87 10.949 -2.498 -7.679 1.00 24.11 H new ATOM 336 N ARG A 88 12.787 -0.639 -9.013 1.00 43.51 N ATOM 337 CA ARG A 88 13.714 -0.466 -10.132 1.00 74.54 C ATOM 338 C ARG A 88 14.530 0.805 -9.952 1.00 34.10 C ATOM 339 O ARG A 88 15.708 0.867 -10.311 1.00 4.11 O ATOM 340 CB ARG A 88 12.982 -0.363 -11.459 1.00 11.12 C ATOM 341 CG ARG A 88 12.112 -1.539 -11.824 1.00 42.53 C ATOM 342 CD ARG A 88 11.611 -1.404 -13.258 1.00 71.41 C ATOM 343 NE ARG A 88 10.786 -0.193 -13.479 1.00 53.52 N ATOM 344 CZ ARG A 88 11.198 0.944 -14.097 1.00 40.44 C ATOM 345 NH1 ARG A 88 12.487 1.138 -14.385 1.00 71.12 N ATOM 346 NH2 ARG A 88 10.323 1.896 -14.374 1.00 34.32 N ATOM 0 H ARG A 88 11.805 -0.499 -9.252 1.00 43.51 H new ATOM 0 HA ARG A 88 14.361 -1.343 -10.143 1.00 74.54 H new ATOM 0 HB2 ARG A 88 12.360 0.532 -11.440 1.00 11.12 H new ATOM 0 HB3 ARG A 88 13.720 -0.222 -12.249 1.00 11.12 H new ATOM 0 HG2 ARG A 88 12.677 -2.465 -11.715 1.00 42.53 H new ATOM 0 HG3 ARG A 88 11.265 -1.599 -11.140 1.00 42.53 H new ATOM 0 HD2 ARG A 88 12.466 -1.381 -13.934 1.00 71.41 H new ATOM 0 HD3 ARG A 88 11.025 -2.286 -13.515 1.00 71.41 H new ATOM 0 HE ARG A 88 9.825 -0.215 -13.137 1.00 53.52 H new ATOM 0 HH11 ARG A 88 13.177 0.427 -14.141 1.00 71.12 H new ATOM 0 HH12 ARG A 88 12.782 1.997 -14.849 1.00 71.12 H new ATOM 0 HH21 ARG A 88 9.342 1.775 -14.124 1.00 34.32 H new ATOM 0 HH22 ARG A 88 10.629 2.751 -14.838 1.00 34.32 H new ATOM 360 N ARG A 89 13.901 1.803 -9.348 1.00 20.03 N ATOM 361 CA ARG A 89 14.493 3.116 -9.144 1.00 45.41 C ATOM 362 C ARG A 89 15.659 2.990 -8.190 1.00 34.25 C ATOM 363 O ARG A 89 16.683 3.673 -8.308 1.00 54.04 O ATOM 364 CB ARG A 89 13.415 4.040 -8.566 1.00 1.23 C ATOM 365 CG ARG A 89 13.778 5.502 -8.425 1.00 54.25 C ATOM 366 CD ARG A 89 12.581 6.285 -7.904 1.00 14.01 C ATOM 367 NE ARG A 89 11.398 6.107 -8.767 1.00 73.40 N ATOM 368 CZ ARG A 89 10.147 5.904 -8.325 1.00 62.22 C ATOM 369 NH1 ARG A 89 9.858 6.004 -7.022 1.00 41.34 N ATOM 370 NH2 ARG A 89 9.177 5.635 -9.186 1.00 60.31 N ATOM 0 H ARG A 89 12.953 1.722 -8.981 1.00 20.03 H new ATOM 0 HA ARG A 89 14.860 3.531 -10.083 1.00 45.41 H new ATOM 0 HB2 ARG A 89 12.530 3.968 -9.199 1.00 1.23 H new ATOM 0 HB3 ARG A 89 13.135 3.663 -7.583 1.00 1.23 H new ATOM 0 HG2 ARG A 89 14.621 5.612 -7.743 1.00 54.25 H new ATOM 0 HG3 ARG A 89 14.094 5.902 -9.389 1.00 54.25 H new ATOM 0 HD2 ARG A 89 12.345 5.959 -6.891 1.00 14.01 H new ATOM 0 HD3 ARG A 89 12.835 7.344 -7.847 1.00 14.01 H new ATOM 0 HE ARG A 89 11.542 6.141 -9.776 1.00 73.40 H new ATOM 0 HH11 ARG A 89 10.592 6.237 -6.353 1.00 41.34 H new ATOM 0 HH12 ARG A 89 8.904 5.848 -6.698 1.00 41.34 H new ATOM 0 HH21 ARG A 89 9.381 5.582 -10.184 1.00 60.31 H new ATOM 0 HH22 ARG A 89 8.226 5.481 -8.851 1.00 60.31 H new ATOM 384 N ASN A 90 15.501 2.096 -7.272 1.00 14.30 N ATOM 385 CA ASN A 90 16.492 1.827 -6.262 1.00 61.53 C ATOM 386 C ASN A 90 17.409 0.691 -6.640 1.00 30.05 C ATOM 387 O ASN A 90 18.555 0.648 -6.213 1.00 2.12 O ATOM 388 CB ASN A 90 15.786 1.553 -4.974 1.00 45.40 C ATOM 389 CG ASN A 90 15.145 2.795 -4.433 1.00 3.43 C ATOM 390 OD1 ASN A 90 15.704 3.897 -4.527 1.00 10.34 O ATOM 391 ND2 ASN A 90 13.947 2.668 -4.005 1.00 65.13 N ATOM 0 H ASN A 90 14.666 1.516 -7.194 1.00 14.30 H new ATOM 0 HA ASN A 90 17.136 2.700 -6.157 1.00 61.53 H new ATOM 0 HB2 ASN A 90 15.027 0.786 -5.128 1.00 45.40 H new ATOM 0 HB3 ASN A 90 16.494 1.159 -4.245 1.00 45.40 H new ATOM 0 HD21 ASN A 90 13.415 3.492 -3.726 1.00 65.13 H new ATOM 0 HD22 ASN A 90 13.523 1.742 -3.943 1.00 65.13 H new ATOM 398 N GLY A 91 16.919 -0.210 -7.433 1.00 21.32 N ATOM 399 CA GLY A 91 17.712 -1.321 -7.863 1.00 1.02 C ATOM 400 C GLY A 91 17.640 -2.469 -6.887 1.00 65.21 C ATOM 401 O GLY A 91 18.669 -3.009 -6.468 1.00 42.04 O ATOM 0 H GLY A 91 15.967 -0.198 -7.798 1.00 21.32 H new ATOM 0 HA2 GLY A 91 17.370 -1.654 -8.843 1.00 1.02 H new ATOM 0 HA3 GLY A 91 18.749 -1.005 -7.978 1.00 1.02 H new ATOM 405 N HIS A 92 16.436 -2.815 -6.492 1.00 15.33 N ATOM 406 CA HIS A 92 16.218 -3.972 -5.637 1.00 51.13 C ATOM 407 C HIS A 92 15.891 -5.135 -6.555 1.00 74.01 C ATOM 408 O HIS A 92 15.513 -4.909 -7.713 1.00 74.12 O ATOM 409 CB HIS A 92 15.053 -3.754 -4.631 1.00 63.10 C ATOM 410 CG HIS A 92 15.218 -2.597 -3.670 1.00 52.33 C ATOM 411 ND1 HIS A 92 16.080 -2.590 -2.594 1.00 71.01 N ATOM 412 CD2 HIS A 92 14.606 -1.394 -3.651 1.00 71.24 C ATOM 413 CE1 HIS A 92 15.964 -1.409 -1.981 1.00 34.12 C ATOM 414 NE2 HIS A 92 15.080 -0.644 -2.586 1.00 5.21 N ATOM 0 H HIS A 92 15.586 -2.313 -6.748 1.00 15.33 H new ATOM 0 HA HIS A 92 17.111 -4.157 -5.040 1.00 51.13 H new ATOM 0 HB2 HIS A 92 14.134 -3.603 -5.197 1.00 63.10 H new ATOM 0 HB3 HIS A 92 14.924 -4.668 -4.051 1.00 63.10 H new ATOM 0 HD2 HIS A 92 13.860 -1.065 -4.359 1.00 71.24 H new ATOM 0 HE1 HIS A 92 16.523 -1.119 -1.103 1.00 34.12 H new ATOM 0 HE2 HIS A 92 14.802 0.302 -2.326 1.00 5.21 H new ATOM 422 N ASN A 93 16.018 -6.352 -6.080 1.00 22.25 N ATOM 423 CA ASN A 93 15.744 -7.504 -6.935 1.00 70.12 C ATOM 424 C ASN A 93 14.270 -7.769 -7.046 1.00 54.00 C ATOM 425 O ASN A 93 13.686 -8.478 -6.226 1.00 41.34 O ATOM 426 CB ASN A 93 16.485 -8.790 -6.520 1.00 23.15 C ATOM 427 CG ASN A 93 17.979 -8.755 -6.779 1.00 51.11 C ATOM 428 OD1 ASN A 93 18.432 -9.058 -7.879 1.00 74.43 O ATOM 429 ND2 ASN A 93 18.752 -8.463 -5.770 1.00 60.11 N ATOM 0 H ASN A 93 16.303 -6.577 -5.127 1.00 22.25 H new ATOM 0 HA ASN A 93 16.136 -7.226 -7.913 1.00 70.12 H new ATOM 0 HB2 ASN A 93 16.315 -8.968 -5.458 1.00 23.15 H new ATOM 0 HB3 ASN A 93 16.054 -9.635 -7.057 1.00 23.15 H new ATOM 0 HD21 ASN A 93 19.766 -8.482 -5.882 1.00 60.11 H new ATOM 0 HD22 ASN A 93 18.343 -8.215 -4.869 1.00 60.11 H new ATOM 436 N VAL A 94 13.659 -7.132 -8.009 1.00 12.20 N ATOM 437 CA VAL A 94 12.258 -7.315 -8.308 1.00 64.21 C ATOM 438 C VAL A 94 12.118 -7.512 -9.802 1.00 33.32 C ATOM 439 O VAL A 94 12.673 -6.736 -10.595 1.00 45.25 O ATOM 440 CB VAL A 94 11.384 -6.100 -7.849 1.00 15.02 C ATOM 441 CG1 VAL A 94 9.912 -6.301 -8.213 1.00 25.24 C ATOM 442 CG2 VAL A 94 11.511 -5.882 -6.352 1.00 42.43 C ATOM 0 H VAL A 94 14.125 -6.460 -8.619 1.00 12.20 H new ATOM 0 HA VAL A 94 11.898 -8.185 -7.759 1.00 64.21 H new ATOM 0 HB VAL A 94 11.754 -5.219 -8.374 1.00 15.02 H new ATOM 0 HG11 VAL A 94 9.334 -5.439 -7.880 1.00 25.24 H new ATOM 0 HG12 VAL A 94 9.816 -6.407 -9.294 1.00 25.24 H new ATOM 0 HG13 VAL A 94 9.536 -7.200 -7.725 1.00 25.24 H new ATOM 0 HG21 VAL A 94 10.896 -5.033 -6.054 1.00 42.43 H new ATOM 0 HG22 VAL A 94 11.176 -6.775 -5.825 1.00 42.43 H new ATOM 0 HG23 VAL A 94 12.552 -5.681 -6.101 1.00 42.43 H new ATOM 452 N SER A 95 11.437 -8.554 -10.179 1.00 0.40 N ATOM 453 CA SER A 95 11.210 -8.859 -11.555 1.00 52.55 C ATOM 454 C SER A 95 10.080 -7.996 -12.099 1.00 11.10 C ATOM 455 O SER A 95 9.202 -7.556 -11.343 1.00 24.12 O ATOM 456 CB SER A 95 10.891 -10.341 -11.686 1.00 41.14 C ATOM 457 OG SER A 95 11.955 -11.116 -11.131 1.00 31.43 O ATOM 0 H SER A 95 11.020 -9.221 -9.530 1.00 0.40 H new ATOM 0 HA SER A 95 12.103 -8.641 -12.141 1.00 52.55 H new ATOM 0 HB2 SER A 95 9.957 -10.568 -11.172 1.00 41.14 H new ATOM 0 HB3 SER A 95 10.749 -10.600 -12.735 1.00 41.14 H new ATOM 0 HG SER A 95 11.744 -12.069 -11.216 1.00 31.43 H new ATOM 463 N THR A 96 10.102 -7.744 -13.386 1.00 14.13 N ATOM 464 CA THR A 96 9.104 -6.922 -14.001 1.00 55.41 C ATOM 465 C THR A 96 7.730 -7.606 -14.012 1.00 33.33 C ATOM 466 O THR A 96 6.696 -6.935 -13.946 1.00 1.44 O ATOM 467 CB THR A 96 9.546 -6.492 -15.406 1.00 63.24 C ATOM 468 OG1 THR A 96 10.178 -7.602 -16.066 1.00 31.15 O ATOM 469 CG2 THR A 96 10.513 -5.320 -15.337 1.00 32.12 C ATOM 0 H THR A 96 10.809 -8.103 -14.027 1.00 14.13 H new ATOM 0 HA THR A 96 8.994 -6.020 -13.399 1.00 55.41 H new ATOM 0 HB THR A 96 8.666 -6.177 -15.967 1.00 63.24 H new ATOM 0 HG1 THR A 96 10.460 -7.331 -16.965 1.00 31.15 H new ATOM 0 HG21 THR A 96 10.811 -5.034 -16.346 1.00 32.12 H new ATOM 0 HG22 THR A 96 10.027 -4.475 -14.850 1.00 32.12 H new ATOM 0 HG23 THR A 96 11.395 -5.609 -14.766 1.00 32.12 H new ATOM 477 N ARG A 97 7.723 -8.917 -14.076 1.00 12.53 N ATOM 478 CA ARG A 97 6.503 -9.692 -13.991 1.00 30.31 C ATOM 479 C ARG A 97 6.625 -10.615 -12.798 1.00 14.22 C ATOM 480 O ARG A 97 7.730 -11.074 -12.488 1.00 64.42 O ATOM 481 CB ARG A 97 6.286 -10.547 -15.247 1.00 31.14 C ATOM 482 CG ARG A 97 6.230 -9.792 -16.563 1.00 54.21 C ATOM 483 CD ARG A 97 5.932 -10.752 -17.705 1.00 22.40 C ATOM 484 NE ARG A 97 5.953 -10.097 -19.020 1.00 10.12 N ATOM 485 CZ ARG A 97 5.314 -10.542 -20.103 1.00 33.13 C ATOM 486 NH1 ARG A 97 4.542 -11.618 -20.027 1.00 73.33 N ATOM 487 NH2 ARG A 97 5.446 -9.911 -21.263 1.00 22.30 N ATOM 0 H ARG A 97 8.566 -9.480 -14.189 1.00 12.53 H new ATOM 0 HA ARG A 97 5.658 -9.010 -13.895 1.00 30.31 H new ATOM 0 HB2 ARG A 97 7.089 -11.281 -15.306 1.00 31.14 H new ATOM 0 HB3 ARG A 97 5.355 -11.102 -15.129 1.00 31.14 H new ATOM 0 HG2 ARG A 97 5.461 -9.021 -16.516 1.00 54.21 H new ATOM 0 HG3 ARG A 97 7.179 -9.286 -16.741 1.00 54.21 H new ATOM 0 HD2 ARG A 97 6.664 -11.560 -17.695 1.00 22.40 H new ATOM 0 HD3 ARG A 97 4.954 -11.206 -17.546 1.00 22.40 H new ATOM 0 HE ARG A 97 6.496 -9.239 -19.112 1.00 10.12 H new ATOM 0 HH11 ARG A 97 4.436 -12.108 -19.139 1.00 73.33 H new ATOM 0 HH12 ARG A 97 4.055 -11.956 -20.857 1.00 73.33 H new ATOM 0 HH21 ARG A 97 6.038 -9.083 -21.329 1.00 22.30 H new ATOM 0 HH22 ARG A 97 4.956 -10.254 -22.089 1.00 22.30 H new ATOM 501 N GLY A 98 5.538 -10.866 -12.116 1.00 75.13 N ATOM 502 CA GLY A 98 5.578 -11.795 -11.027 1.00 73.32 C ATOM 503 C GLY A 98 4.880 -11.289 -9.791 1.00 71.00 C ATOM 504 O GLY A 98 3.851 -10.591 -9.870 1.00 53.40 O ATOM 0 H GLY A 98 4.627 -10.444 -12.295 1.00 75.13 H new ATOM 0 HA2 GLY A 98 5.117 -12.732 -11.340 1.00 73.32 H new ATOM 0 HA3 GLY A 98 6.617 -12.017 -10.785 1.00 73.32 H new ATOM 508 N ARG A 99 5.439 -11.630 -8.665 1.00 10.42 N ATOM 509 CA ARG A 99 4.903 -11.296 -7.362 1.00 72.32 C ATOM 510 C ARG A 99 5.729 -10.172 -6.752 1.00 63.32 C ATOM 511 O ARG A 99 6.832 -9.891 -7.218 1.00 61.15 O ATOM 512 CB ARG A 99 4.959 -12.531 -6.465 1.00 60.02 C ATOM 513 CG ARG A 99 4.145 -13.702 -6.986 1.00 24.22 C ATOM 514 CD ARG A 99 4.302 -14.936 -6.113 1.00 32.13 C ATOM 515 NE ARG A 99 3.819 -14.735 -4.738 1.00 23.33 N ATOM 516 CZ ARG A 99 3.905 -15.654 -3.759 1.00 24.21 C ATOM 517 NH1 ARG A 99 4.477 -16.829 -3.991 1.00 23.33 N ATOM 518 NH2 ARG A 99 3.403 -15.395 -2.558 1.00 52.13 N ATOM 0 H ARG A 99 6.307 -12.164 -8.619 1.00 10.42 H new ATOM 0 HA ARG A 99 3.868 -10.968 -7.458 1.00 72.32 H new ATOM 0 HB2 ARG A 99 5.998 -12.842 -6.355 1.00 60.02 H new ATOM 0 HB3 ARG A 99 4.600 -12.264 -5.471 1.00 60.02 H new ATOM 0 HG2 ARG A 99 3.093 -13.421 -7.031 1.00 24.22 H new ATOM 0 HG3 ARG A 99 4.456 -13.936 -8.004 1.00 24.22 H new ATOM 0 HD2 ARG A 99 3.758 -15.765 -6.565 1.00 32.13 H new ATOM 0 HD3 ARG A 99 5.353 -15.222 -6.084 1.00 32.13 H new ATOM 0 HE ARG A 99 3.390 -13.838 -4.511 1.00 23.33 H new ATOM 0 HH11 ARG A 99 4.854 -17.039 -4.915 1.00 23.33 H new ATOM 0 HH12 ARG A 99 4.539 -17.522 -3.245 1.00 23.33 H new ATOM 0 HH21 ARG A 99 2.951 -14.499 -2.376 1.00 52.13 H new ATOM 0 HH22 ARG A 99 3.469 -16.092 -1.817 1.00 52.13 H new ATOM 532 N ILE A 100 5.220 -9.550 -5.716 1.00 61.32 N ATOM 533 CA ILE A 100 5.918 -8.439 -5.094 1.00 72.30 C ATOM 534 C ILE A 100 6.530 -8.894 -3.759 1.00 2.33 C ATOM 535 O ILE A 100 5.816 -9.447 -2.919 1.00 23.24 O ATOM 536 CB ILE A 100 4.951 -7.254 -4.795 1.00 34.30 C ATOM 537 CG1 ILE A 100 4.119 -6.858 -6.031 1.00 42.24 C ATOM 538 CG2 ILE A 100 5.743 -6.051 -4.296 1.00 64.21 C ATOM 539 CD1 ILE A 100 4.923 -6.322 -7.185 1.00 64.10 C ATOM 0 H ILE A 100 4.328 -9.789 -5.283 1.00 61.32 H new ATOM 0 HA ILE A 100 6.691 -8.109 -5.788 1.00 72.30 H new ATOM 0 HB ILE A 100 4.256 -7.585 -4.023 1.00 34.30 H new ATOM 0 HG12 ILE A 100 3.559 -7.730 -6.370 1.00 42.24 H new ATOM 0 HG13 ILE A 100 3.388 -6.106 -5.734 1.00 42.24 H new ATOM 0 HG21 ILE A 100 5.061 -5.227 -4.089 1.00 64.21 H new ATOM 0 HG22 ILE A 100 6.276 -6.319 -3.383 1.00 64.21 H new ATOM 0 HG23 ILE A 100 6.460 -5.746 -5.058 1.00 64.21 H new ATOM 0 HD11 ILE A 100 4.255 -6.070 -8.008 1.00 64.10 H new ATOM 0 HD12 ILE A 100 5.462 -5.429 -6.869 1.00 64.10 H new ATOM 0 HD13 ILE A 100 5.636 -7.078 -7.514 1.00 64.10 H new ATOM 551 N PRO A 101 7.852 -8.731 -3.565 1.00 75.33 N ATOM 552 CA PRO A 101 8.509 -9.034 -2.284 1.00 10.32 C ATOM 553 C PRO A 101 7.982 -8.167 -1.148 1.00 60.13 C ATOM 554 O PRO A 101 8.009 -6.939 -1.228 1.00 43.55 O ATOM 555 CB PRO A 101 9.986 -8.723 -2.553 1.00 61.32 C ATOM 556 CG PRO A 101 10.123 -8.791 -4.030 1.00 10.05 C ATOM 557 CD PRO A 101 8.825 -8.286 -4.580 1.00 11.53 C ATOM 0 HA PRO A 101 8.330 -10.062 -1.968 1.00 10.32 H new ATOM 0 HB2 PRO A 101 10.258 -7.738 -2.175 1.00 61.32 H new ATOM 0 HB3 PRO A 101 10.638 -9.444 -2.061 1.00 61.32 H new ATOM 0 HG2 PRO A 101 10.958 -8.181 -4.374 1.00 10.05 H new ATOM 0 HG3 PRO A 101 10.317 -9.812 -4.359 1.00 10.05 H new ATOM 0 HD2 PRO A 101 8.827 -7.202 -4.692 1.00 11.53 H new ATOM 0 HD3 PRO A 101 8.609 -8.708 -5.562 1.00 11.53 H new ATOM 565 N ALA A 102 7.513 -8.818 -0.097 1.00 31.03 N ATOM 566 CA ALA A 102 6.976 -8.160 1.095 1.00 54.10 C ATOM 567 C ALA A 102 8.051 -7.327 1.765 1.00 21.35 C ATOM 568 O ALA A 102 7.765 -6.325 2.433 1.00 24.41 O ATOM 569 CB ALA A 102 6.426 -9.190 2.072 1.00 33.22 C ATOM 0 H ALA A 102 7.492 -9.836 -0.041 1.00 31.03 H new ATOM 0 HA ALA A 102 6.162 -7.503 0.788 1.00 54.10 H new ATOM 0 HB1 ALA A 102 6.031 -8.682 2.952 1.00 33.22 H new ATOM 0 HB2 ALA A 102 5.629 -9.757 1.592 1.00 33.22 H new ATOM 0 HB3 ALA A 102 7.224 -9.869 2.372 1.00 33.22 H new ATOM 575 N ASP A 103 9.292 -7.758 1.589 1.00 53.31 N ATOM 576 CA ASP A 103 10.455 -7.012 2.072 1.00 4.51 C ATOM 577 C ASP A 103 10.497 -5.693 1.373 1.00 60.43 C ATOM 578 O ASP A 103 10.627 -4.638 2.001 1.00 61.34 O ATOM 579 CB ASP A 103 11.771 -7.752 1.785 1.00 32.44 C ATOM 580 CG ASP A 103 11.948 -9.017 2.568 1.00 23.23 C ATOM 581 OD1 ASP A 103 11.554 -10.099 2.082 1.00 24.02 O ATOM 582 OD2 ASP A 103 12.489 -8.959 3.684 1.00 61.24 O ATOM 0 H ASP A 103 9.525 -8.628 1.111 1.00 53.31 H new ATOM 0 HA ASP A 103 10.357 -6.894 3.151 1.00 4.51 H new ATOM 0 HB2 ASP A 103 11.818 -7.987 0.722 1.00 32.44 H new ATOM 0 HB3 ASP A 103 12.605 -7.084 2.002 1.00 32.44 H new ATOM 587 N VAL A 104 10.310 -5.756 0.068 1.00 14.33 N ATOM 588 CA VAL A 104 10.322 -4.576 -0.759 1.00 24.04 C ATOM 589 C VAL A 104 9.144 -3.675 -0.419 1.00 64.51 C ATOM 590 O VAL A 104 9.287 -2.475 -0.361 1.00 63.11 O ATOM 591 CB VAL A 104 10.340 -4.954 -2.269 1.00 5.24 C ATOM 592 CG1 VAL A 104 10.028 -3.763 -3.156 1.00 52.33 C ATOM 593 CG2 VAL A 104 11.700 -5.530 -2.635 1.00 70.30 C ATOM 0 H VAL A 104 10.147 -6.624 -0.441 1.00 14.33 H new ATOM 0 HA VAL A 104 11.236 -4.019 -0.554 1.00 24.04 H new ATOM 0 HB VAL A 104 9.563 -5.700 -2.435 1.00 5.24 H new ATOM 0 HG11 VAL A 104 10.051 -4.072 -4.201 1.00 52.33 H new ATOM 0 HG12 VAL A 104 9.038 -3.378 -2.913 1.00 52.33 H new ATOM 0 HG13 VAL A 104 10.771 -2.982 -2.992 1.00 52.33 H new ATOM 0 HG21 VAL A 104 11.711 -5.794 -3.692 1.00 70.30 H new ATOM 0 HG22 VAL A 104 12.474 -4.788 -2.438 1.00 70.30 H new ATOM 0 HG23 VAL A 104 11.891 -6.421 -2.037 1.00 70.30 H new ATOM 603 N ILE A 105 8.009 -4.280 -0.145 1.00 44.31 N ATOM 604 CA ILE A 105 6.800 -3.549 0.211 1.00 73.24 C ATOM 605 C ILE A 105 6.979 -2.756 1.505 1.00 32.14 C ATOM 606 O ILE A 105 6.666 -1.565 1.552 1.00 73.21 O ATOM 607 CB ILE A 105 5.586 -4.495 0.340 1.00 22.43 C ATOM 608 CG1 ILE A 105 5.371 -5.218 -0.982 1.00 54.12 C ATOM 609 CG2 ILE A 105 4.330 -3.721 0.741 1.00 12.43 C ATOM 610 CD1 ILE A 105 4.203 -6.182 -0.989 1.00 72.23 C ATOM 0 H ILE A 105 7.892 -5.293 -0.161 1.00 44.31 H new ATOM 0 HA ILE A 105 6.610 -2.846 -0.600 1.00 73.24 H new ATOM 0 HB ILE A 105 5.787 -5.226 1.123 1.00 22.43 H new ATOM 0 HG12 ILE A 105 5.218 -4.477 -1.766 1.00 54.12 H new ATOM 0 HG13 ILE A 105 6.279 -5.766 -1.234 1.00 54.12 H new ATOM 0 HG21 ILE A 105 3.489 -4.410 0.825 1.00 12.43 H new ATOM 0 HG22 ILE A 105 4.495 -3.231 1.701 1.00 12.43 H new ATOM 0 HG23 ILE A 105 4.109 -2.969 -0.017 1.00 12.43 H new ATOM 0 HD11 ILE A 105 4.125 -6.652 -1.970 1.00 72.23 H new ATOM 0 HD12 ILE A 105 4.360 -6.949 -0.231 1.00 72.23 H new ATOM 0 HD13 ILE A 105 3.283 -5.640 -0.772 1.00 72.23 H new ATOM 622 N ASP A 106 7.518 -3.388 2.537 1.00 5.02 N ATOM 623 CA ASP A 106 7.677 -2.690 3.816 1.00 0.12 C ATOM 624 C ASP A 106 8.752 -1.630 3.696 1.00 23.40 C ATOM 625 O ASP A 106 8.617 -0.534 4.234 1.00 72.02 O ATOM 626 CB ASP A 106 7.975 -3.657 4.965 1.00 34.25 C ATOM 627 CG ASP A 106 7.979 -2.968 6.325 1.00 51.23 C ATOM 628 OD1 ASP A 106 6.893 -2.603 6.814 1.00 75.00 O ATOM 629 OD2 ASP A 106 9.050 -2.846 6.953 1.00 72.14 O ATOM 0 H ASP A 106 7.846 -4.354 2.524 1.00 5.02 H new ATOM 0 HA ASP A 106 6.731 -2.205 4.055 1.00 0.12 H new ATOM 0 HB2 ASP A 106 7.230 -4.453 4.967 1.00 34.25 H new ATOM 0 HB3 ASP A 106 8.944 -4.127 4.797 1.00 34.25 H new ATOM 634 N ALA A 107 9.794 -1.938 2.932 1.00 51.52 N ATOM 635 CA ALA A 107 10.849 -0.975 2.657 1.00 11.12 C ATOM 636 C ALA A 107 10.276 0.221 1.889 1.00 13.40 C ATOM 637 O ALA A 107 10.579 1.366 2.193 1.00 15.15 O ATOM 638 CB ALA A 107 11.975 -1.632 1.873 1.00 73.33 C ATOM 0 H ALA A 107 9.929 -2.849 2.493 1.00 51.52 H new ATOM 0 HA ALA A 107 11.259 -0.617 3.602 1.00 11.12 H new ATOM 0 HB1 ALA A 107 12.757 -0.899 1.675 1.00 73.33 H new ATOM 0 HB2 ALA A 107 12.389 -2.456 2.453 1.00 73.33 H new ATOM 0 HB3 ALA A 107 11.587 -2.012 0.928 1.00 73.33 H new ATOM 644 N TYR A 108 9.419 -0.073 0.920 1.00 3.20 N ATOM 645 CA TYR A 108 8.731 0.929 0.113 1.00 75.40 C ATOM 646 C TYR A 108 7.899 1.840 0.984 1.00 53.32 C ATOM 647 O TYR A 108 7.959 3.051 0.859 1.00 14.30 O ATOM 648 CB TYR A 108 7.835 0.235 -0.941 1.00 74.03 C ATOM 649 CG TYR A 108 6.894 1.153 -1.707 1.00 35.32 C ATOM 650 CD1 TYR A 108 7.317 1.826 -2.826 1.00 40.54 C ATOM 651 CD2 TYR A 108 5.572 1.332 -1.300 1.00 54.31 C ATOM 652 CE1 TYR A 108 6.475 2.651 -3.529 1.00 61.25 C ATOM 653 CE2 TYR A 108 4.716 2.156 -1.998 1.00 74.42 C ATOM 654 CZ TYR A 108 5.176 2.815 -3.113 1.00 11.40 C ATOM 655 OH TYR A 108 4.331 3.642 -3.815 1.00 22.22 O ATOM 0 H TYR A 108 9.177 -1.031 0.667 1.00 3.20 H new ATOM 0 HA TYR A 108 9.480 1.534 -0.398 1.00 75.40 H new ATOM 0 HB2 TYR A 108 8.477 -0.278 -1.657 1.00 74.03 H new ATOM 0 HB3 TYR A 108 7.241 -0.530 -0.441 1.00 74.03 H new ATOM 0 HD1 TYR A 108 8.336 1.703 -3.161 1.00 40.54 H new ATOM 0 HD2 TYR A 108 5.213 0.816 -0.422 1.00 54.31 H new ATOM 0 HE1 TYR A 108 6.832 3.170 -4.406 1.00 61.25 H new ATOM 0 HE2 TYR A 108 3.694 2.283 -1.672 1.00 74.42 H new ATOM 0 HH TYR A 108 3.448 3.646 -3.389 1.00 22.22 H new ATOM 665 N HIS A 109 7.138 1.254 1.865 1.00 63.31 N ATOM 666 CA HIS A 109 6.272 2.009 2.735 1.00 70.11 C ATOM 667 C HIS A 109 7.028 2.786 3.803 1.00 11.42 C ATOM 668 O HIS A 109 6.558 3.824 4.262 1.00 34.52 O ATOM 669 CB HIS A 109 5.173 1.128 3.335 1.00 65.12 C ATOM 670 CG HIS A 109 4.054 0.833 2.374 1.00 30.42 C ATOM 671 ND1 HIS A 109 2.887 1.562 2.313 1.00 41.24 N ATOM 672 CD2 HIS A 109 3.933 -0.131 1.433 1.00 32.41 C ATOM 673 CE1 HIS A 109 2.110 1.040 1.365 1.00 11.13 C ATOM 674 NE2 HIS A 109 2.697 0.001 0.795 1.00 0.34 N ATOM 0 H HIS A 109 7.098 0.244 2.002 1.00 63.31 H new ATOM 0 HA HIS A 109 5.788 2.760 2.110 1.00 70.11 H new ATOM 0 HB2 HIS A 109 5.613 0.188 3.669 1.00 65.12 H new ATOM 0 HB3 HIS A 109 4.764 1.620 4.217 1.00 65.12 H new ATOM 0 HD2 HIS A 109 4.675 -0.884 1.210 1.00 32.41 H new ATOM 0 HE1 HIS A 109 1.133 1.415 1.098 1.00 11.13 H new ATOM 0 HE2 HIS A 109 2.325 -0.582 0.046 1.00 0.34 H new ATOM 682 N ALA A 110 8.184 2.301 4.196 1.00 1.10 N ATOM 683 CA ALA A 110 8.981 2.997 5.185 1.00 53.42 C ATOM 684 C ALA A 110 9.798 4.126 4.552 1.00 62.42 C ATOM 685 O ALA A 110 9.951 5.209 5.142 1.00 72.24 O ATOM 686 CB ALA A 110 9.897 2.019 5.910 1.00 41.30 C ATOM 0 H ALA A 110 8.593 1.433 3.850 1.00 1.10 H new ATOM 0 HA ALA A 110 8.300 3.445 5.908 1.00 53.42 H new ATOM 0 HB1 ALA A 110 10.490 2.556 6.650 1.00 41.30 H new ATOM 0 HB2 ALA A 110 9.296 1.259 6.409 1.00 41.30 H new ATOM 0 HB3 ALA A 110 10.562 1.541 5.190 1.00 41.30 H new ATOM 692 N ALA A 111 10.288 3.901 3.352 1.00 32.44 N ATOM 693 CA ALA A 111 11.137 4.868 2.695 1.00 53.33 C ATOM 694 C ALA A 111 10.345 5.847 1.838 1.00 41.43 C ATOM 695 O ALA A 111 9.860 5.501 0.747 1.00 11.42 O ATOM 696 CB ALA A 111 12.185 4.160 1.858 1.00 30.05 C ATOM 0 H ALA A 111 10.112 3.054 2.811 1.00 32.44 H new ATOM 0 HA ALA A 111 11.629 5.451 3.474 1.00 53.33 H new ATOM 0 HB1 ALA A 111 12.819 4.899 1.368 1.00 30.05 H new ATOM 0 HB2 ALA A 111 12.796 3.526 2.500 1.00 30.05 H new ATOM 0 HB3 ALA A 111 11.694 3.545 1.104 1.00 30.05 H new ATOM 702 N ASP A 112 10.270 7.076 2.318 1.00 51.42 N ATOM 703 CA ASP A 112 9.594 8.196 1.663 1.00 63.53 C ATOM 704 C ASP A 112 9.617 9.342 2.611 1.00 45.11 C ATOM 705 O ASP A 112 8.854 9.309 3.604 1.00 73.44 O ATOM 706 CB ASP A 112 8.143 7.886 1.278 1.00 61.40 C ATOM 707 CG ASP A 112 7.454 9.049 0.589 1.00 62.23 C ATOM 708 OD1 ASP A 112 7.921 9.476 -0.486 1.00 15.20 O ATOM 709 OD2 ASP A 112 6.400 9.515 1.075 1.00 60.12 O ATOM 710 OXT ASP A 112 10.448 10.248 2.434 1.00 38.96 O ATOM 0 H ASP A 112 10.693 7.337 3.209 1.00 51.42 H new ATOM 0 HA ASP A 112 10.117 8.416 0.733 1.00 63.53 H new ATOM 0 HB2 ASP A 112 8.125 7.018 0.620 1.00 61.40 H new ATOM 0 HB3 ASP A 112 7.584 7.618 2.174 1.00 61.40 H new TER 715 ASP A 112