USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0113 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 SER OG : rot -153:sc= 1.24 USER MOD Single : A 90 ASN : amide:sc= 0.323 X(o=0.32,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.616 X(o=-0.62,f=-0.15) USER MOD Single : A 93 ASN : amide:sc= -2.47! C(o=-2.5!,f=-6.6!) USER MOD Single : A 95 SER OG : rot -88:sc= -0.515 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.371 F(o=-1.2,f=0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 5.056 8.627 15.258 1.00 11.00 N ATOM 2 CA MET A 65 5.721 8.605 13.949 1.00 43.05 C ATOM 3 C MET A 65 6.204 7.215 13.569 1.00 54.33 C ATOM 4 O MET A 65 5.799 6.679 12.532 1.00 2.03 O ATOM 5 CB MET A 65 6.868 9.619 13.870 1.00 32.42 C ATOM 6 CG MET A 65 6.429 11.074 13.744 1.00 24.13 C ATOM 7 SD MET A 65 5.472 11.667 15.151 1.00 34.24 S ATOM 8 CE MET A 65 5.153 13.357 14.631 1.00 15.54 C ATOM 0 HA MET A 65 4.965 8.899 13.221 1.00 43.05 H new ATOM 0 HB2 MET A 65 7.486 9.517 14.762 1.00 32.42 H new ATOM 0 HB3 MET A 65 7.497 9.369 13.016 1.00 32.42 H new ATOM 0 HG2 MET A 65 7.312 11.702 13.626 1.00 24.13 H new ATOM 0 HG3 MET A 65 5.834 11.188 12.838 1.00 24.13 H new ATOM 0 HE1 MET A 65 4.567 13.868 15.395 1.00 15.54 H new ATOM 0 HE2 MET A 65 6.099 13.879 14.490 1.00 15.54 H new ATOM 0 HE3 MET A 65 4.599 13.350 13.692 1.00 15.54 H new ATOM 18 N SER A 66 7.063 6.631 14.376 1.00 4.23 N ATOM 19 CA SER A 66 7.581 5.323 14.087 1.00 60.21 C ATOM 20 C SER A 66 6.713 4.233 14.708 1.00 21.23 C ATOM 21 O SER A 66 6.520 4.184 15.934 1.00 52.32 O ATOM 22 CB SER A 66 9.051 5.225 14.520 1.00 55.01 C ATOM 23 OG SER A 66 9.246 5.753 15.830 1.00 21.02 O ATOM 0 H SER A 66 7.415 7.047 15.238 1.00 4.23 H new ATOM 0 HA SER A 66 7.548 5.163 13.009 1.00 60.21 H new ATOM 0 HB2 SER A 66 9.370 4.183 14.495 1.00 55.01 H new ATOM 0 HB3 SER A 66 9.677 5.767 13.811 1.00 55.01 H new ATOM 0 HG SER A 66 10.191 5.674 16.077 1.00 21.02 H new ATOM 29 N GLY A 67 6.157 3.400 13.863 1.00 34.32 N ATOM 30 CA GLY A 67 5.329 2.330 14.314 1.00 21.44 C ATOM 31 C GLY A 67 4.297 1.984 13.283 1.00 13.34 C ATOM 32 O GLY A 67 4.415 2.420 12.117 1.00 53.30 O ATOM 0 H GLY A 67 6.270 3.451 12.851 1.00 34.32 H new ATOM 0 HA2 GLY A 67 5.943 1.455 14.529 1.00 21.44 H new ATOM 0 HA3 GLY A 67 4.838 2.612 15.246 1.00 21.44 H new ATOM 36 N SER A 68 3.292 1.211 13.698 1.00 51.31 N ATOM 37 CA SER A 68 2.182 0.752 12.859 1.00 51.13 C ATOM 38 C SER A 68 2.628 -0.295 11.819 1.00 4.31 C ATOM 39 O SER A 68 2.198 -1.454 11.865 1.00 52.01 O ATOM 40 CB SER A 68 1.466 1.939 12.193 1.00 52.15 C ATOM 41 OG SER A 68 1.043 2.881 13.171 1.00 3.25 O ATOM 0 H SER A 68 3.226 0.876 14.659 1.00 51.31 H new ATOM 0 HA SER A 68 1.469 0.254 13.516 1.00 51.13 H new ATOM 0 HB2 SER A 68 2.136 2.422 11.481 1.00 52.15 H new ATOM 0 HB3 SER A 68 0.605 1.581 11.629 1.00 52.15 H new ATOM 0 HG SER A 68 0.591 3.630 12.730 1.00 3.25 H new ATOM 47 N GLY A 69 3.501 0.104 10.919 1.00 2.43 N ATOM 48 CA GLY A 69 3.944 -0.770 9.875 1.00 55.43 C ATOM 49 C GLY A 69 2.872 -0.929 8.832 1.00 1.31 C ATOM 50 O GLY A 69 2.228 0.050 8.441 1.00 33.42 O ATOM 0 H GLY A 69 3.915 1.036 10.897 1.00 2.43 H new ATOM 0 HA2 GLY A 69 4.849 -0.370 9.417 1.00 55.43 H new ATOM 0 HA3 GLY A 69 4.201 -1.744 10.292 1.00 55.43 H new ATOM 54 N ARG A 70 2.632 -2.133 8.433 1.00 1.34 N ATOM 55 CA ARG A 70 1.641 -2.433 7.424 1.00 53.44 C ATOM 56 C ARG A 70 0.849 -3.664 7.819 1.00 62.43 C ATOM 57 O ARG A 70 1.359 -4.520 8.543 1.00 22.33 O ATOM 58 CB ARG A 70 2.276 -2.515 5.998 1.00 52.00 C ATOM 59 CG ARG A 70 3.700 -3.083 5.939 1.00 23.41 C ATOM 60 CD ARG A 70 3.780 -4.542 6.332 1.00 45.24 C ATOM 61 NE ARG A 70 5.164 -4.966 6.549 1.00 31.22 N ATOM 62 CZ ARG A 70 5.569 -6.233 6.643 1.00 14.51 C ATOM 63 NH1 ARG A 70 4.734 -7.230 6.331 1.00 70.32 N ATOM 64 NH2 ARG A 70 6.809 -6.500 7.029 1.00 21.14 N ATOM 0 H ARG A 70 3.118 -2.954 8.795 1.00 1.34 H new ATOM 0 HA ARG A 70 0.928 -1.610 7.366 1.00 53.44 H new ATOM 0 HB2 ARG A 70 1.633 -3.129 5.368 1.00 52.00 H new ATOM 0 HB3 ARG A 70 2.285 -1.515 5.565 1.00 52.00 H new ATOM 0 HG2 ARG A 70 4.089 -2.965 4.928 1.00 23.41 H new ATOM 0 HG3 ARG A 70 4.343 -2.501 6.598 1.00 23.41 H new ATOM 0 HD2 ARG A 70 3.201 -4.707 7.241 1.00 45.24 H new ATOM 0 HD3 ARG A 70 3.329 -5.155 5.552 1.00 45.24 H new ATOM 0 HE ARG A 70 5.872 -4.237 6.635 1.00 31.22 H new ATOM 0 HH11 ARG A 70 3.785 -7.022 6.020 1.00 70.32 H new ATOM 0 HH12 ARG A 70 5.046 -8.198 6.404 1.00 70.32 H new ATOM 0 HH21 ARG A 70 7.449 -5.738 7.253 1.00 21.14 H new ATOM 0 HH22 ARG A 70 7.123 -7.468 7.102 1.00 21.14 H new ATOM 78 N GLY A 71 -0.380 -3.752 7.358 1.00 74.24 N ATOM 79 CA GLY A 71 -1.244 -4.827 7.765 1.00 70.31 C ATOM 80 C GLY A 71 -1.139 -6.006 6.851 1.00 21.30 C ATOM 81 O GLY A 71 -1.370 -7.145 7.257 1.00 51.32 O ATOM 0 H GLY A 71 -0.798 -3.091 6.703 1.00 74.24 H new ATOM 0 HA2 GLY A 71 -0.990 -5.132 8.780 1.00 70.31 H new ATOM 0 HA3 GLY A 71 -2.275 -4.475 7.786 1.00 70.31 H new ATOM 85 N ARG A 72 -0.786 -5.755 5.618 1.00 3.41 N ATOM 86 CA ARG A 72 -0.660 -6.821 4.669 1.00 61.41 C ATOM 87 C ARG A 72 0.792 -7.070 4.322 1.00 55.41 C ATOM 88 O ARG A 72 1.630 -6.168 4.416 1.00 21.13 O ATOM 89 CB ARG A 72 -1.480 -6.559 3.402 1.00 31.25 C ATOM 90 CG ARG A 72 -2.983 -6.444 3.630 1.00 33.01 C ATOM 91 CD ARG A 72 -3.558 -7.704 4.268 1.00 13.43 C ATOM 92 NE ARG A 72 -5.009 -7.603 4.446 1.00 34.53 N ATOM 93 CZ ARG A 72 -5.736 -8.305 5.329 1.00 65.23 C ATOM 94 NH1 ARG A 72 -5.147 -9.161 6.166 1.00 43.40 N ATOM 95 NH2 ARG A 72 -7.057 -8.143 5.367 1.00 54.22 N ATOM 0 H ARG A 72 -0.582 -4.825 5.252 1.00 3.41 H new ATOM 0 HA ARG A 72 -1.062 -7.718 5.140 1.00 61.41 H new ATOM 0 HB2 ARG A 72 -1.125 -5.638 2.939 1.00 31.25 H new ATOM 0 HB3 ARG A 72 -1.294 -7.365 2.692 1.00 31.25 H new ATOM 0 HG2 ARG A 72 -3.189 -5.586 4.270 1.00 33.01 H new ATOM 0 HG3 ARG A 72 -3.482 -6.258 2.679 1.00 33.01 H new ATOM 0 HD2 ARG A 72 -3.326 -8.567 3.644 1.00 13.43 H new ATOM 0 HD3 ARG A 72 -3.083 -7.873 5.234 1.00 13.43 H new ATOM 0 HE ARG A 72 -5.508 -6.944 3.849 1.00 34.53 H new ATOM 0 HH11 ARG A 72 -4.135 -9.287 6.138 1.00 43.40 H new ATOM 0 HH12 ARG A 72 -5.709 -9.690 6.833 1.00 43.40 H new ATOM 0 HH21 ARG A 72 -7.509 -7.489 4.728 1.00 54.22 H new ATOM 0 HH22 ARG A 72 -7.617 -8.673 6.035 1.00 54.22 H new ATOM 109 N GLY A 73 1.093 -8.299 3.967 1.00 33.14 N ATOM 110 CA GLY A 73 2.427 -8.654 3.558 1.00 4.40 C ATOM 111 C GLY A 73 2.568 -8.578 2.061 1.00 63.11 C ATOM 112 O GLY A 73 3.664 -8.649 1.525 1.00 11.24 O ATOM 0 H GLY A 73 0.426 -9.071 3.954 1.00 33.14 H new ATOM 0 HA2 GLY A 73 3.146 -7.985 4.030 1.00 4.40 H new ATOM 0 HA3 GLY A 73 2.660 -9.663 3.898 1.00 4.40 H new ATOM 116 N ALA A 74 1.449 -8.473 1.387 1.00 4.22 N ATOM 117 CA ALA A 74 1.409 -8.320 -0.038 1.00 61.34 C ATOM 118 C ALA A 74 0.305 -7.350 -0.366 1.00 50.11 C ATOM 119 O ALA A 74 -0.851 -7.570 0.001 1.00 24.15 O ATOM 120 CB ALA A 74 1.164 -9.651 -0.714 1.00 71.11 C ATOM 0 H ALA A 74 0.528 -8.492 1.825 1.00 4.22 H new ATOM 0 HA ALA A 74 2.365 -7.943 -0.401 1.00 61.34 H new ATOM 0 HB1 ALA A 74 1.138 -9.511 -1.795 1.00 71.11 H new ATOM 0 HB2 ALA A 74 1.966 -10.343 -0.457 1.00 71.11 H new ATOM 0 HB3 ALA A 74 0.211 -10.060 -0.378 1.00 71.11 H new ATOM 126 N ILE A 75 0.638 -6.284 -1.021 1.00 71.22 N ATOM 127 CA ILE A 75 -0.318 -5.258 -1.299 1.00 73.51 C ATOM 128 C ILE A 75 -0.486 -5.080 -2.791 1.00 65.24 C ATOM 129 O ILE A 75 0.495 -5.048 -3.545 1.00 44.34 O ATOM 130 CB ILE A 75 0.106 -3.936 -0.619 1.00 21.03 C ATOM 131 CG1 ILE A 75 0.205 -4.165 0.897 1.00 63.11 C ATOM 132 CG2 ILE A 75 -0.887 -2.815 -0.932 1.00 34.43 C ATOM 133 CD1 ILE A 75 0.844 -3.045 1.664 1.00 33.45 C ATOM 0 H ILE A 75 1.576 -6.099 -1.377 1.00 71.22 H new ATOM 0 HA ILE A 75 -1.284 -5.554 -0.890 1.00 73.51 H new ATOM 0 HB ILE A 75 1.078 -3.629 -1.006 1.00 21.03 H new ATOM 0 HG12 ILE A 75 -0.798 -4.330 1.291 1.00 63.11 H new ATOM 0 HG13 ILE A 75 0.772 -5.078 1.076 1.00 63.11 H new ATOM 0 HG21 ILE A 75 -0.565 -1.896 -0.442 1.00 34.43 H new ATOM 0 HG22 ILE A 75 -0.928 -2.656 -2.010 1.00 34.43 H new ATOM 0 HG23 ILE A 75 -1.876 -3.093 -0.568 1.00 34.43 H new ATOM 0 HD11 ILE A 75 0.869 -3.298 2.724 1.00 33.45 H new ATOM 0 HD12 ILE A 75 1.861 -2.891 1.304 1.00 33.45 H new ATOM 0 HD13 ILE A 75 0.267 -2.131 1.522 1.00 33.45 H new ATOM 145 N ASP A 76 -1.727 -5.054 -3.192 1.00 40.33 N ATOM 146 CA ASP A 76 -2.154 -4.854 -4.566 1.00 1.43 C ATOM 147 C ASP A 76 -3.630 -4.538 -4.547 1.00 54.33 C ATOM 148 O ASP A 76 -4.475 -5.425 -4.348 1.00 72.13 O ATOM 149 CB ASP A 76 -1.861 -6.083 -5.439 1.00 72.22 C ATOM 150 CG ASP A 76 -2.376 -5.959 -6.856 1.00 32.44 C ATOM 151 OD1 ASP A 76 -3.317 -6.684 -7.214 1.00 2.23 O ATOM 152 OD2 ASP A 76 -1.844 -5.152 -7.640 1.00 14.32 O ATOM 0 H ASP A 76 -2.509 -5.176 -2.549 1.00 40.33 H new ATOM 0 HA ASP A 76 -1.596 -4.029 -5.008 1.00 1.43 H new ATOM 0 HB2 ASP A 76 -0.784 -6.250 -5.466 1.00 72.22 H new ATOM 0 HB3 ASP A 76 -2.308 -6.962 -4.975 1.00 72.22 H new ATOM 157 N ARG A 77 -3.925 -3.275 -4.686 1.00 54.10 N ATOM 158 CA ARG A 77 -5.277 -2.754 -4.592 1.00 22.05 C ATOM 159 C ARG A 77 -5.270 -1.310 -5.047 1.00 75.44 C ATOM 160 O ARG A 77 -5.869 -0.967 -6.061 1.00 74.30 O ATOM 161 CB ARG A 77 -5.797 -2.842 -3.134 1.00 1.35 C ATOM 162 CG ARG A 77 -7.180 -2.229 -2.895 1.00 14.33 C ATOM 163 CD ARG A 77 -8.259 -2.977 -3.644 1.00 25.25 C ATOM 164 NE ARG A 77 -9.587 -2.375 -3.463 1.00 33.51 N ATOM 165 CZ ARG A 77 -10.725 -2.870 -3.975 1.00 60.14 C ATOM 166 NH1 ARG A 77 -10.712 -4.004 -4.663 1.00 73.34 N ATOM 167 NH2 ARG A 77 -11.870 -2.236 -3.779 1.00 14.50 N ATOM 0 H ARG A 77 -3.224 -2.558 -4.872 1.00 54.10 H new ATOM 0 HA ARG A 77 -5.938 -3.346 -5.225 1.00 22.05 H new ATOM 0 HB2 ARG A 77 -5.827 -3.891 -2.839 1.00 1.35 H new ATOM 0 HB3 ARG A 77 -5.080 -2.347 -2.479 1.00 1.35 H new ATOM 0 HG2 ARG A 77 -7.403 -2.239 -1.828 1.00 14.33 H new ATOM 0 HG3 ARG A 77 -7.175 -1.185 -3.210 1.00 14.33 H new ATOM 0 HD2 ARG A 77 -8.014 -2.996 -4.706 1.00 25.25 H new ATOM 0 HD3 ARG A 77 -8.283 -4.012 -3.303 1.00 25.25 H new ATOM 0 HE ARG A 77 -9.649 -1.521 -2.909 1.00 33.51 H new ATOM 0 HH11 ARG A 77 -9.835 -4.504 -4.805 1.00 73.34 H new ATOM 0 HH12 ARG A 77 -11.579 -4.376 -5.050 1.00 73.34 H new ATOM 0 HH21 ARG A 77 -11.888 -1.371 -3.239 1.00 14.50 H new ATOM 0 HH22 ARG A 77 -12.734 -2.612 -4.168 1.00 14.50 H new ATOM 181 N GLU A 78 -4.599 -0.473 -4.284 1.00 42.42 N ATOM 182 CA GLU A 78 -4.481 0.921 -4.613 1.00 44.34 C ATOM 183 C GLU A 78 -3.210 1.151 -5.404 1.00 53.33 C ATOM 184 O GLU A 78 -3.228 1.778 -6.451 1.00 52.23 O ATOM 185 CB GLU A 78 -4.467 1.746 -3.344 1.00 13.23 C ATOM 186 CG GLU A 78 -4.428 3.238 -3.563 1.00 61.25 C ATOM 187 CD GLU A 78 -4.436 3.976 -2.269 1.00 55.43 C ATOM 188 OE1 GLU A 78 -3.369 4.454 -1.829 1.00 32.31 O ATOM 189 OE2 GLU A 78 -5.514 4.082 -1.652 1.00 11.24 O ATOM 0 H GLU A 78 -4.124 -0.744 -3.423 1.00 42.42 H new ATOM 0 HA GLU A 78 -5.334 1.225 -5.220 1.00 44.34 H new ATOM 0 HB2 GLU A 78 -5.353 1.501 -2.758 1.00 13.23 H new ATOM 0 HB3 GLU A 78 -3.601 1.457 -2.748 1.00 13.23 H new ATOM 0 HG2 GLU A 78 -3.534 3.501 -4.129 1.00 61.25 H new ATOM 0 HG3 GLU A 78 -5.286 3.542 -4.163 1.00 61.25 H new ATOM 196 N GLN A 79 -2.109 0.634 -4.898 1.00 61.52 N ATOM 197 CA GLN A 79 -0.832 0.762 -5.552 1.00 74.42 C ATOM 198 C GLN A 79 -0.106 -0.552 -5.477 1.00 74.51 C ATOM 199 O GLN A 79 -0.283 -1.305 -4.513 1.00 15.35 O ATOM 200 CB GLN A 79 0.033 1.847 -4.896 1.00 22.01 C ATOM 201 CG GLN A 79 -0.568 3.236 -4.912 1.00 44.32 C ATOM 202 CD GLN A 79 0.370 4.266 -4.349 1.00 44.22 C ATOM 203 OE1 GLN A 79 1.166 4.862 -5.075 1.00 13.43 O ATOM 204 NE2 GLN A 79 0.297 4.485 -3.073 1.00 24.23 N ATOM 0 H GLN A 79 -2.079 0.114 -4.021 1.00 61.52 H new ATOM 0 HA GLN A 79 -1.010 1.047 -6.589 1.00 74.42 H new ATOM 0 HB2 GLN A 79 0.225 1.562 -3.862 1.00 22.01 H new ATOM 0 HB3 GLN A 79 0.998 1.878 -5.403 1.00 22.01 H new ATOM 0 HG2 GLN A 79 -0.829 3.505 -5.935 1.00 44.32 H new ATOM 0 HG3 GLN A 79 -1.494 3.236 -4.336 1.00 44.32 H new ATOM 0 HE21 GLN A 79 -0.376 3.971 -2.505 1.00 24.23 H new ATOM 0 HE22 GLN A 79 0.913 5.172 -2.637 1.00 24.23 H new ATOM 213 N SER A 80 0.660 -0.835 -6.495 1.00 2.01 N ATOM 214 CA SER A 80 1.482 -2.022 -6.548 1.00 21.12 C ATOM 215 C SER A 80 2.594 -1.850 -7.574 1.00 64.22 C ATOM 216 O SER A 80 3.771 -2.101 -7.289 1.00 41.43 O ATOM 217 CB SER A 80 0.623 -3.258 -6.831 1.00 35.14 C ATOM 218 OG SER A 80 -0.299 -3.016 -7.890 1.00 73.31 O ATOM 0 H SER A 80 0.735 -0.244 -7.323 1.00 2.01 H new ATOM 0 HA SER A 80 1.954 -2.173 -5.577 1.00 21.12 H new ATOM 0 HB2 SER A 80 1.266 -4.099 -7.091 1.00 35.14 H new ATOM 0 HB3 SER A 80 0.079 -3.540 -5.929 1.00 35.14 H new ATOM 0 HG SER A 80 -1.080 -3.598 -7.783 1.00 73.31 H new ATOM 224 N ALA A 81 2.231 -1.364 -8.749 1.00 12.01 N ATOM 225 CA ALA A 81 3.182 -1.127 -9.824 1.00 22.31 C ATOM 226 C ALA A 81 4.218 -0.075 -9.415 1.00 51.32 C ATOM 227 O ALA A 81 5.397 -0.183 -9.758 1.00 31.24 O ATOM 228 CB ALA A 81 2.452 -0.717 -11.090 1.00 12.21 C ATOM 0 H ALA A 81 1.269 -1.122 -8.985 1.00 12.01 H new ATOM 0 HA ALA A 81 3.718 -2.055 -10.025 1.00 22.31 H new ATOM 0 HB1 ALA A 81 3.175 -0.543 -11.887 1.00 12.21 H new ATOM 0 HB2 ALA A 81 1.767 -1.511 -11.389 1.00 12.21 H new ATOM 0 HB3 ALA A 81 1.888 0.197 -10.905 1.00 12.21 H new ATOM 234 N ALA A 82 3.774 0.909 -8.634 1.00 62.35 N ATOM 235 CA ALA A 82 4.643 1.966 -8.120 1.00 14.30 C ATOM 236 C ALA A 82 5.716 1.378 -7.229 1.00 63.44 C ATOM 237 O ALA A 82 6.851 1.832 -7.229 1.00 13.31 O ATOM 238 CB ALA A 82 3.837 2.996 -7.343 1.00 64.42 C ATOM 0 H ALA A 82 2.801 0.996 -8.340 1.00 62.35 H new ATOM 0 HA ALA A 82 5.115 2.460 -8.970 1.00 14.30 H new ATOM 0 HB1 ALA A 82 4.504 3.773 -6.970 1.00 64.42 H new ATOM 0 HB2 ALA A 82 3.090 3.443 -7.998 1.00 64.42 H new ATOM 0 HB3 ALA A 82 3.339 2.511 -6.503 1.00 64.42 H new ATOM 244 N ILE A 83 5.353 0.333 -6.502 1.00 24.14 N ATOM 245 CA ILE A 83 6.274 -0.335 -5.602 1.00 23.52 C ATOM 246 C ILE A 83 7.354 -1.040 -6.430 1.00 53.13 C ATOM 247 O ILE A 83 8.531 -1.005 -6.095 1.00 32.31 O ATOM 248 CB ILE A 83 5.534 -1.355 -4.690 1.00 54.23 C ATOM 249 CG1 ILE A 83 4.382 -0.660 -3.939 1.00 52.21 C ATOM 250 CG2 ILE A 83 6.507 -1.992 -3.702 1.00 1.45 C ATOM 251 CD1 ILE A 83 3.566 -1.579 -3.046 1.00 63.24 C ATOM 0 H ILE A 83 4.417 -0.072 -6.520 1.00 24.14 H new ATOM 0 HA ILE A 83 6.734 0.408 -4.951 1.00 23.52 H new ATOM 0 HB ILE A 83 5.116 -2.143 -5.317 1.00 54.23 H new ATOM 0 HG12 ILE A 83 4.795 0.144 -3.330 1.00 52.21 H new ATOM 0 HG13 ILE A 83 3.716 -0.198 -4.668 1.00 52.21 H new ATOM 0 HG21 ILE A 83 5.972 -2.703 -3.072 1.00 1.45 H new ATOM 0 HG22 ILE A 83 7.293 -2.512 -4.249 1.00 1.45 H new ATOM 0 HG23 ILE A 83 6.951 -1.217 -3.078 1.00 1.45 H new ATOM 0 HD11 ILE A 83 2.778 -1.006 -2.557 1.00 63.24 H new ATOM 0 HD12 ILE A 83 3.119 -2.370 -3.649 1.00 63.24 H new ATOM 0 HD13 ILE A 83 4.215 -2.022 -2.290 1.00 63.24 H new ATOM 263 N ARG A 84 6.933 -1.636 -7.547 1.00 42.33 N ATOM 264 CA ARG A 84 7.854 -2.293 -8.476 1.00 3.43 C ATOM 265 C ARG A 84 8.835 -1.286 -9.063 1.00 22.34 C ATOM 266 O ARG A 84 10.044 -1.554 -9.160 1.00 43.23 O ATOM 267 CB ARG A 84 7.104 -2.990 -9.616 1.00 73.50 C ATOM 268 CG ARG A 84 6.328 -4.226 -9.218 1.00 1.32 C ATOM 269 CD ARG A 84 5.609 -4.811 -10.422 1.00 60.32 C ATOM 270 NE ARG A 84 5.012 -6.135 -10.149 1.00 24.03 N ATOM 271 CZ ARG A 84 3.758 -6.506 -10.486 1.00 44.43 C ATOM 272 NH1 ARG A 84 2.920 -5.636 -11.053 1.00 73.14 N ATOM 273 NH2 ARG A 84 3.362 -7.757 -10.285 1.00 0.12 N ATOM 0 H ARG A 84 5.954 -1.677 -7.831 1.00 42.33 H new ATOM 0 HA ARG A 84 8.400 -3.046 -7.907 1.00 3.43 H new ATOM 0 HB2 ARG A 84 6.413 -2.276 -10.064 1.00 73.50 H new ATOM 0 HB3 ARG A 84 7.823 -3.265 -10.387 1.00 73.50 H new ATOM 0 HG2 ARG A 84 7.005 -4.968 -8.795 1.00 1.32 H new ATOM 0 HG3 ARG A 84 5.605 -3.975 -8.442 1.00 1.32 H new ATOM 0 HD2 ARG A 84 4.825 -4.123 -10.740 1.00 60.32 H new ATOM 0 HD3 ARG A 84 6.311 -4.899 -11.251 1.00 60.32 H new ATOM 0 HE ARG A 84 5.592 -6.822 -9.668 1.00 24.03 H new ATOM 0 HH11 ARG A 84 3.224 -4.680 -11.236 1.00 73.14 H new ATOM 0 HH12 ARG A 84 1.975 -5.927 -11.303 1.00 73.14 H new ATOM 0 HH21 ARG A 84 4.004 -8.436 -9.877 1.00 0.12 H new ATOM 0 HH22 ARG A 84 2.415 -8.039 -10.539 1.00 0.12 H new ATOM 287 N GLU A 85 8.316 -0.133 -9.436 1.00 60.43 N ATOM 288 CA GLU A 85 9.124 0.926 -10.018 1.00 14.33 C ATOM 289 C GLU A 85 10.095 1.500 -9.002 1.00 21.44 C ATOM 290 O GLU A 85 11.271 1.726 -9.315 1.00 63.32 O ATOM 291 CB GLU A 85 8.252 2.018 -10.612 1.00 22.21 C ATOM 292 CG GLU A 85 7.418 1.553 -11.789 1.00 55.51 C ATOM 293 CD GLU A 85 8.264 0.978 -12.897 1.00 24.54 C ATOM 294 OE1 GLU A 85 8.981 1.745 -13.572 1.00 34.33 O ATOM 295 OE2 GLU A 85 8.210 -0.243 -13.132 1.00 62.33 O ATOM 0 H GLU A 85 7.327 0.098 -9.346 1.00 60.43 H new ATOM 0 HA GLU A 85 9.708 0.487 -10.826 1.00 14.33 H new ATOM 0 HB2 GLU A 85 7.589 2.404 -9.838 1.00 22.21 H new ATOM 0 HB3 GLU A 85 8.886 2.845 -10.931 1.00 22.21 H new ATOM 0 HG2 GLU A 85 6.705 0.801 -11.452 1.00 55.51 H new ATOM 0 HG3 GLU A 85 6.838 2.392 -12.175 1.00 55.51 H new ATOM 302 N TRP A 86 9.614 1.714 -7.795 1.00 64.44 N ATOM 303 CA TRP A 86 10.440 2.185 -6.693 1.00 74.12 C ATOM 304 C TRP A 86 11.547 1.161 -6.404 1.00 13.34 C ATOM 305 O TRP A 86 12.701 1.514 -6.105 1.00 52.45 O ATOM 306 CB TRP A 86 9.557 2.422 -5.456 1.00 43.51 C ATOM 307 CG TRP A 86 10.304 2.756 -4.200 1.00 12.24 C ATOM 308 CD1 TRP A 86 10.655 3.990 -3.744 1.00 23.21 C ATOM 309 CD2 TRP A 86 10.780 1.818 -3.235 1.00 61.14 C ATOM 310 NE1 TRP A 86 11.335 3.869 -2.556 1.00 12.20 N ATOM 311 CE2 TRP A 86 11.423 2.540 -2.226 1.00 22.55 C ATOM 312 CE3 TRP A 86 10.725 0.429 -3.142 1.00 25.31 C ATOM 313 CZ2 TRP A 86 12.008 1.916 -1.133 1.00 31.02 C ATOM 314 CZ3 TRP A 86 11.304 -0.185 -2.066 1.00 20.42 C ATOM 315 CH2 TRP A 86 11.941 0.556 -1.074 1.00 30.11 C ATOM 0 H TRP A 86 8.636 1.567 -7.546 1.00 64.44 H new ATOM 0 HA TRP A 86 10.915 3.129 -6.959 1.00 74.12 H new ATOM 0 HB2 TRP A 86 8.862 3.233 -5.674 1.00 43.51 H new ATOM 0 HB3 TRP A 86 8.959 1.528 -5.278 1.00 43.51 H new ATOM 0 HD1 TRP A 86 10.433 4.923 -4.241 1.00 23.21 H new ATOM 0 HE1 TRP A 86 11.713 4.642 -2.008 1.00 12.20 H new ATOM 0 HE3 TRP A 86 10.233 -0.153 -3.907 1.00 25.31 H new ATOM 0 HZ2 TRP A 86 12.498 2.487 -0.358 1.00 31.02 H new ATOM 0 HZ3 TRP A 86 11.267 -1.261 -1.984 1.00 20.42 H new ATOM 0 HH2 TRP A 86 12.392 0.041 -0.239 1.00 30.11 H new ATOM 326 N ALA A 87 11.193 -0.099 -6.512 1.00 12.42 N ATOM 327 CA ALA A 87 12.124 -1.177 -6.331 1.00 42.31 C ATOM 328 C ALA A 87 13.206 -1.132 -7.399 1.00 4.10 C ATOM 329 O ALA A 87 14.366 -1.378 -7.115 1.00 44.42 O ATOM 330 CB ALA A 87 11.403 -2.499 -6.369 1.00 62.15 C ATOM 0 H ALA A 87 10.243 -0.402 -6.729 1.00 12.42 H new ATOM 0 HA ALA A 87 12.599 -1.066 -5.356 1.00 42.31 H new ATOM 0 HB1 ALA A 87 12.120 -3.308 -6.231 1.00 62.15 H new ATOM 0 HB2 ALA A 87 10.661 -2.532 -5.572 1.00 62.15 H new ATOM 0 HB3 ALA A 87 10.906 -2.615 -7.332 1.00 62.15 H new ATOM 336 N ARG A 88 12.814 -0.823 -8.625 1.00 74.01 N ATOM 337 CA ARG A 88 13.765 -0.681 -9.743 1.00 2.22 C ATOM 338 C ARG A 88 14.656 0.532 -9.522 1.00 63.11 C ATOM 339 O ARG A 88 15.845 0.515 -9.820 1.00 44.25 O ATOM 340 CB ARG A 88 13.029 -0.551 -11.074 1.00 71.32 C ATOM 341 CG ARG A 88 12.211 -1.769 -11.449 1.00 42.11 C ATOM 342 CD ARG A 88 11.489 -1.574 -12.766 1.00 3.32 C ATOM 343 NE ARG A 88 12.420 -1.295 -13.861 1.00 14.23 N ATOM 344 CZ ARG A 88 12.487 -1.973 -15.007 1.00 14.34 C ATOM 345 NH1 ARG A 88 11.742 -3.059 -15.195 1.00 72.15 N ATOM 346 NH2 ARG A 88 13.327 -1.579 -15.952 1.00 34.22 N ATOM 0 H ARG A 88 11.840 -0.663 -8.883 1.00 74.01 H new ATOM 0 HA ARG A 88 14.383 -1.578 -9.779 1.00 2.22 H new ATOM 0 HB2 ARG A 88 12.370 0.316 -11.030 1.00 71.32 H new ATOM 0 HB3 ARG A 88 13.757 -0.358 -11.862 1.00 71.32 H new ATOM 0 HG2 ARG A 88 12.864 -2.639 -11.517 1.00 42.11 H new ATOM 0 HG3 ARG A 88 11.485 -1.976 -10.663 1.00 42.11 H new ATOM 0 HD2 ARG A 88 10.911 -2.468 -12.999 1.00 3.32 H new ATOM 0 HD3 ARG A 88 10.780 -0.751 -12.673 1.00 3.32 H new ATOM 0 HE ARG A 88 13.070 -0.519 -13.737 1.00 14.23 H new ATOM 0 HH11 ARG A 88 11.113 -3.379 -14.459 1.00 72.15 H new ATOM 0 HH12 ARG A 88 11.800 -3.571 -16.075 1.00 72.15 H new ATOM 0 HH21 ARG A 88 13.918 -0.761 -15.801 1.00 34.22 H new ATOM 0 HH22 ARG A 88 13.383 -2.093 -16.831 1.00 34.22 H new ATOM 360 N ARG A 89 14.053 1.567 -8.986 1.00 61.43 N ATOM 361 CA ARG A 89 14.726 2.802 -8.611 1.00 53.23 C ATOM 362 C ARG A 89 15.853 2.520 -7.606 1.00 72.34 C ATOM 363 O ARG A 89 16.952 3.053 -7.719 1.00 74.11 O ATOM 364 CB ARG A 89 13.670 3.745 -8.022 1.00 50.43 C ATOM 365 CG ARG A 89 14.185 4.898 -7.194 1.00 52.51 C ATOM 366 CD ARG A 89 13.017 5.649 -6.582 1.00 54.43 C ATOM 367 NE ARG A 89 13.434 6.563 -5.519 1.00 13.52 N ATOM 368 CZ ARG A 89 12.588 7.260 -4.744 1.00 1.25 C ATOM 369 NH1 ARG A 89 11.284 7.252 -5.002 1.00 14.20 N ATOM 370 NH2 ARG A 89 13.050 7.967 -3.717 1.00 13.12 N ATOM 0 H ARG A 89 13.052 1.580 -8.791 1.00 61.43 H new ATOM 0 HA ARG A 89 15.191 3.267 -9.481 1.00 53.23 H new ATOM 0 HB2 ARG A 89 13.079 4.151 -8.843 1.00 50.43 H new ATOM 0 HB3 ARG A 89 12.993 3.156 -7.403 1.00 50.43 H new ATOM 0 HG2 ARG A 89 14.844 4.528 -6.408 1.00 52.51 H new ATOM 0 HG3 ARG A 89 14.776 5.570 -7.816 1.00 52.51 H new ATOM 0 HD2 ARG A 89 12.504 6.213 -7.361 1.00 54.43 H new ATOM 0 HD3 ARG A 89 12.299 4.933 -6.181 1.00 54.43 H new ATOM 0 HE ARG A 89 14.434 6.679 -5.356 1.00 13.52 H new ATOM 0 HH11 ARG A 89 10.923 6.715 -5.791 1.00 14.20 H new ATOM 0 HH12 ARG A 89 10.644 7.783 -4.411 1.00 14.20 H new ATOM 0 HH21 ARG A 89 14.050 7.981 -3.516 1.00 13.12 H new ATOM 0 HH22 ARG A 89 12.404 8.495 -3.130 1.00 13.12 H new ATOM 384 N ASN A 90 15.566 1.676 -6.638 1.00 23.34 N ATOM 385 CA ASN A 90 16.562 1.297 -5.636 1.00 44.31 C ATOM 386 C ASN A 90 17.529 0.265 -6.152 1.00 24.21 C ATOM 387 O ASN A 90 18.707 0.297 -5.829 1.00 41.12 O ATOM 388 CB ASN A 90 15.916 0.830 -4.340 1.00 21.22 C ATOM 389 CG ASN A 90 15.429 1.974 -3.493 1.00 21.15 C ATOM 390 OD1 ASN A 90 16.161 2.496 -2.662 1.00 12.41 O ATOM 391 ND2 ASN A 90 14.215 2.383 -3.690 1.00 34.22 N ATOM 0 H ASN A 90 14.654 1.235 -6.516 1.00 23.34 H new ATOM 0 HA ASN A 90 17.132 2.200 -5.419 1.00 44.31 H new ATOM 0 HB2 ASN A 90 15.079 0.172 -4.572 1.00 21.22 H new ATOM 0 HB3 ASN A 90 16.636 0.242 -3.771 1.00 21.22 H new ATOM 0 HD21 ASN A 90 13.844 3.161 -3.145 1.00 34.22 H new ATOM 0 HD22 ASN A 90 13.630 1.927 -4.390 1.00 34.22 H new ATOM 398 N GLY A 91 17.041 -0.639 -6.961 1.00 54.21 N ATOM 399 CA GLY A 91 17.902 -1.651 -7.512 1.00 53.11 C ATOM 400 C GLY A 91 17.495 -3.044 -7.114 1.00 70.14 C ATOM 401 O GLY A 91 18.198 -4.000 -7.402 1.00 23.12 O ATOM 0 H GLY A 91 16.064 -0.695 -7.250 1.00 54.21 H new ATOM 0 HA2 GLY A 91 17.897 -1.573 -8.599 1.00 53.11 H new ATOM 0 HA3 GLY A 91 18.925 -1.469 -7.184 1.00 53.11 H new ATOM 405 N HIS A 92 16.359 -3.169 -6.442 1.00 30.30 N ATOM 406 CA HIS A 92 15.848 -4.488 -6.059 1.00 52.23 C ATOM 407 C HIS A 92 15.318 -5.132 -7.331 1.00 12.51 C ATOM 408 O HIS A 92 15.521 -6.312 -7.587 1.00 34.41 O ATOM 409 CB HIS A 92 14.681 -4.401 -5.045 1.00 74.40 C ATOM 410 CG HIS A 92 14.811 -3.373 -3.946 1.00 15.31 C ATOM 411 ND1 HIS A 92 15.940 -3.149 -3.192 1.00 32.44 N ATOM 412 CD2 HIS A 92 13.904 -2.464 -3.521 1.00 13.41 C ATOM 413 CE1 HIS A 92 15.685 -2.130 -2.361 1.00 12.03 C ATOM 414 NE2 HIS A 92 14.461 -1.685 -2.528 1.00 64.30 N ATOM 0 H HIS A 92 15.775 -2.385 -6.151 1.00 30.30 H new ATOM 0 HA HIS A 92 16.650 -5.055 -5.587 1.00 52.23 H new ATOM 0 HB2 HIS A 92 13.765 -4.194 -5.598 1.00 74.40 H new ATOM 0 HB3 HIS A 92 14.559 -5.380 -4.582 1.00 74.40 H new ATOM 0 HD2 HIS A 92 12.898 -2.363 -3.901 1.00 13.41 H new ATOM 0 HE1 HIS A 92 16.391 -1.728 -1.649 1.00 12.03 H new ATOM 0 HE2 HIS A 92 14.013 -0.919 -2.025 1.00 64.30 H new ATOM 422 N ASN A 93 14.664 -4.282 -8.132 1.00 61.00 N ATOM 423 CA ASN A 93 14.094 -4.629 -9.437 1.00 32.44 C ATOM 424 C ASN A 93 13.023 -5.693 -9.366 1.00 55.24 C ATOM 425 O ASN A 93 13.301 -6.885 -9.457 1.00 73.21 O ATOM 426 CB ASN A 93 15.170 -5.015 -10.467 1.00 75.42 C ATOM 427 CG ASN A 93 16.091 -3.870 -10.822 1.00 63.11 C ATOM 428 OD1 ASN A 93 15.684 -2.719 -10.832 1.00 33.23 O ATOM 429 ND2 ASN A 93 17.336 -4.169 -11.073 1.00 72.44 N ATOM 0 H ASN A 93 14.513 -3.305 -7.881 1.00 61.00 H new ATOM 0 HA ASN A 93 13.610 -3.714 -9.778 1.00 32.44 H new ATOM 0 HB2 ASN A 93 15.762 -5.841 -10.072 1.00 75.42 H new ATOM 0 HB3 ASN A 93 14.684 -5.376 -11.373 1.00 75.42 H new ATOM 0 HD21 ASN A 93 18.005 -3.429 -11.287 1.00 72.44 H new ATOM 0 HD22 ASN A 93 17.640 -5.142 -11.056 1.00 72.44 H new ATOM 436 N VAL A 94 11.795 -5.275 -9.181 1.00 42.44 N ATOM 437 CA VAL A 94 10.706 -6.211 -9.203 1.00 45.12 C ATOM 438 C VAL A 94 10.088 -6.165 -10.581 1.00 61.44 C ATOM 439 O VAL A 94 9.177 -5.378 -10.860 1.00 74.23 O ATOM 440 CB VAL A 94 9.636 -5.951 -8.113 1.00 11.02 C ATOM 441 CG1 VAL A 94 8.565 -7.038 -8.142 1.00 45.22 C ATOM 442 CG2 VAL A 94 10.275 -5.881 -6.739 1.00 11.23 C ATOM 0 H VAL A 94 11.530 -4.304 -9.016 1.00 42.44 H new ATOM 0 HA VAL A 94 11.103 -7.201 -8.978 1.00 45.12 H new ATOM 0 HB VAL A 94 9.164 -4.991 -8.324 1.00 11.02 H new ATOM 0 HG11 VAL A 94 7.823 -6.838 -7.369 1.00 45.22 H new ATOM 0 HG12 VAL A 94 8.080 -7.045 -9.118 1.00 45.22 H new ATOM 0 HG13 VAL A 94 9.026 -8.008 -7.959 1.00 45.22 H new ATOM 0 HG21 VAL A 94 9.506 -5.698 -5.989 1.00 11.23 H new ATOM 0 HG22 VAL A 94 10.776 -6.825 -6.522 1.00 11.23 H new ATOM 0 HG23 VAL A 94 11.003 -5.070 -6.717 1.00 11.23 H new ATOM 452 N SER A 95 10.704 -6.885 -11.467 1.00 21.43 N ATOM 453 CA SER A 95 10.277 -6.999 -12.839 1.00 40.24 C ATOM 454 C SER A 95 10.671 -8.368 -13.334 1.00 23.52 C ATOM 455 O SER A 95 10.918 -8.589 -14.504 1.00 64.35 O ATOM 456 CB SER A 95 10.922 -5.893 -13.678 1.00 51.32 C ATOM 457 OG SER A 95 10.538 -4.611 -13.176 1.00 44.55 O ATOM 0 H SER A 95 11.542 -7.427 -11.256 1.00 21.43 H new ATOM 0 HA SER A 95 9.197 -6.882 -12.922 1.00 40.24 H new ATOM 0 HB2 SER A 95 12.007 -5.992 -13.653 1.00 51.32 H new ATOM 0 HB3 SER A 95 10.617 -5.991 -14.720 1.00 51.32 H new ATOM 0 HG SER A 95 9.701 -4.330 -13.601 1.00 44.55 H new ATOM 463 N THR A 96 10.654 -9.297 -12.417 1.00 5.25 N ATOM 464 CA THR A 96 11.004 -10.666 -12.656 1.00 15.45 C ATOM 465 C THR A 96 9.758 -11.455 -13.075 1.00 65.42 C ATOM 466 O THR A 96 9.757 -12.687 -13.089 1.00 31.51 O ATOM 467 CB THR A 96 11.568 -11.213 -11.350 1.00 23.03 C ATOM 468 OG1 THR A 96 10.731 -10.736 -10.276 1.00 51.00 O ATOM 469 CG2 THR A 96 12.990 -10.715 -11.129 1.00 51.13 C ATOM 0 H THR A 96 10.386 -9.112 -11.450 1.00 5.25 H new ATOM 0 HA THR A 96 11.738 -10.753 -13.457 1.00 15.45 H new ATOM 0 HB THR A 96 11.586 -12.302 -11.385 1.00 23.03 H new ATOM 0 HG1 THR A 96 11.070 -11.075 -9.421 1.00 51.00 H new ATOM 0 HG21 THR A 96 13.375 -11.117 -10.192 1.00 51.13 H new ATOM 0 HG22 THR A 96 13.623 -11.045 -11.952 1.00 51.13 H new ATOM 0 HG23 THR A 96 12.991 -9.626 -11.085 1.00 51.13 H new ATOM 477 N ARG A 97 8.726 -10.694 -13.472 1.00 42.15 N ATOM 478 CA ARG A 97 7.414 -11.187 -13.847 1.00 30.41 C ATOM 479 C ARG A 97 6.813 -11.998 -12.724 1.00 41.44 C ATOM 480 O ARG A 97 6.813 -13.235 -12.760 1.00 11.23 O ATOM 481 CB ARG A 97 7.379 -11.973 -15.187 1.00 4.35 C ATOM 482 CG ARG A 97 7.908 -11.229 -16.428 1.00 64.12 C ATOM 483 CD ARG A 97 9.426 -11.314 -16.554 1.00 11.24 C ATOM 484 NE ARG A 97 9.861 -12.715 -16.706 1.00 20.25 N ATOM 485 CZ ARG A 97 11.124 -13.147 -16.796 1.00 15.43 C ATOM 486 NH1 ARG A 97 12.146 -12.289 -16.807 1.00 62.53 N ATOM 487 NH2 ARG A 97 11.357 -14.452 -16.897 1.00 65.23 N ATOM 0 H ARG A 97 8.797 -9.679 -13.539 1.00 42.15 H new ATOM 0 HA ARG A 97 6.804 -10.301 -14.023 1.00 30.41 H new ATOM 0 HB2 ARG A 97 7.959 -12.887 -15.063 1.00 4.35 H new ATOM 0 HB3 ARG A 97 6.349 -12.273 -15.381 1.00 4.35 H new ATOM 0 HG2 ARG A 97 7.448 -11.648 -17.323 1.00 64.12 H new ATOM 0 HG3 ARG A 97 7.609 -10.182 -16.376 1.00 64.12 H new ATOM 0 HD2 ARG A 97 9.757 -10.730 -17.413 1.00 11.24 H new ATOM 0 HD3 ARG A 97 9.894 -10.877 -15.672 1.00 11.24 H new ATOM 0 HE ARG A 97 9.128 -13.423 -16.746 1.00 20.25 H new ATOM 0 HH11 ARG A 97 11.971 -11.286 -16.746 1.00 62.53 H new ATOM 0 HH12 ARG A 97 13.103 -12.636 -16.876 1.00 62.53 H new ATOM 0 HH21 ARG A 97 10.578 -15.110 -16.905 1.00 65.23 H new ATOM 0 HH22 ARG A 97 12.315 -14.795 -16.966 1.00 65.23 H new ATOM 501 N GLY A 98 6.369 -11.311 -11.695 1.00 3.23 N ATOM 502 CA GLY A 98 5.815 -12.013 -10.587 1.00 41.11 C ATOM 503 C GLY A 98 5.317 -11.113 -9.492 1.00 23.54 C ATOM 504 O GLY A 98 4.806 -10.007 -9.754 1.00 33.12 O ATOM 0 H GLY A 98 6.384 -10.294 -11.613 1.00 3.23 H new ATOM 0 HA2 GLY A 98 4.991 -12.635 -10.937 1.00 41.11 H new ATOM 0 HA3 GLY A 98 6.570 -12.684 -10.179 1.00 41.11 H new ATOM 508 N ARG A 99 5.456 -11.571 -8.280 1.00 40.14 N ATOM 509 CA ARG A 99 4.965 -10.879 -7.117 1.00 42.11 C ATOM 510 C ARG A 99 6.027 -9.920 -6.582 1.00 41.33 C ATOM 511 O ARG A 99 7.186 -9.953 -7.011 1.00 40.31 O ATOM 512 CB ARG A 99 4.554 -11.917 -6.052 1.00 43.44 C ATOM 513 CG ARG A 99 3.831 -11.357 -4.830 1.00 42.33 C ATOM 514 CD ARG A 99 3.392 -12.468 -3.906 1.00 71.22 C ATOM 515 NE ARG A 99 2.502 -13.405 -4.593 1.00 12.13 N ATOM 516 CZ ARG A 99 2.000 -14.517 -4.058 1.00 31.34 C ATOM 517 NH1 ARG A 99 2.271 -14.837 -2.795 1.00 21.25 N ATOM 518 NH2 ARG A 99 1.232 -15.301 -4.787 1.00 11.04 N ATOM 0 H ARG A 99 5.922 -12.453 -8.066 1.00 40.14 H new ATOM 0 HA ARG A 99 4.092 -10.283 -7.381 1.00 42.11 H new ATOM 0 HB2 ARG A 99 3.911 -12.660 -6.524 1.00 43.44 H new ATOM 0 HB3 ARG A 99 5.449 -12.439 -5.715 1.00 43.44 H new ATOM 0 HG2 ARG A 99 4.490 -10.673 -4.295 1.00 42.33 H new ATOM 0 HG3 ARG A 99 2.963 -10.780 -5.149 1.00 42.33 H new ATOM 0 HD2 ARG A 99 4.266 -13.000 -3.532 1.00 71.22 H new ATOM 0 HD3 ARG A 99 2.882 -12.045 -3.041 1.00 71.22 H new ATOM 0 HE ARG A 99 2.246 -13.190 -5.557 1.00 12.13 H new ATOM 0 HH11 ARG A 99 2.866 -14.230 -2.231 1.00 21.25 H new ATOM 0 HH12 ARG A 99 1.884 -15.690 -2.391 1.00 21.25 H new ATOM 0 HH21 ARG A 99 1.025 -15.055 -5.755 1.00 11.04 H new ATOM 0 HH22 ARG A 99 0.845 -16.154 -4.383 1.00 11.04 H new ATOM 532 N ILE A 100 5.621 -9.056 -5.690 1.00 72.30 N ATOM 533 CA ILE A 100 6.499 -8.105 -5.078 1.00 53.12 C ATOM 534 C ILE A 100 6.889 -8.617 -3.703 1.00 53.04 C ATOM 535 O ILE A 100 6.005 -9.000 -2.923 1.00 62.15 O ATOM 536 CB ILE A 100 5.786 -6.753 -4.880 1.00 45.53 C ATOM 537 CG1 ILE A 100 5.203 -6.242 -6.201 1.00 12.03 C ATOM 538 CG2 ILE A 100 6.763 -5.740 -4.291 1.00 54.12 C ATOM 539 CD1 ILE A 100 4.343 -5.012 -6.046 1.00 32.32 C ATOM 0 H ILE A 100 4.656 -8.995 -5.366 1.00 72.30 H new ATOM 0 HA ILE A 100 7.368 -7.973 -5.722 1.00 53.12 H new ATOM 0 HB ILE A 100 4.957 -6.891 -4.186 1.00 45.53 H new ATOM 0 HG12 ILE A 100 6.020 -6.020 -6.887 1.00 12.03 H new ATOM 0 HG13 ILE A 100 4.610 -7.035 -6.658 1.00 12.03 H new ATOM 0 HG21 ILE A 100 6.257 -4.785 -4.152 1.00 54.12 H new ATOM 0 HG22 ILE A 100 7.126 -6.102 -3.329 1.00 54.12 H new ATOM 0 HG23 ILE A 100 7.605 -5.609 -4.971 1.00 54.12 H new ATOM 0 HD11 ILE A 100 3.965 -4.707 -7.022 1.00 32.32 H new ATOM 0 HD12 ILE A 100 3.505 -5.235 -5.385 1.00 32.32 H new ATOM 0 HD13 ILE A 100 4.937 -4.204 -5.619 1.00 32.32 H new ATOM 551 N PRO A 101 8.196 -8.687 -3.406 1.00 44.22 N ATOM 552 CA PRO A 101 8.694 -9.039 -2.077 1.00 4.11 C ATOM 553 C PRO A 101 8.098 -8.179 -0.983 1.00 33.33 C ATOM 554 O PRO A 101 8.042 -6.951 -1.102 1.00 54.15 O ATOM 555 CB PRO A 101 10.198 -8.796 -2.189 1.00 64.12 C ATOM 556 CG PRO A 101 10.493 -9.009 -3.623 1.00 51.41 C ATOM 557 CD PRO A 101 9.303 -8.478 -4.360 1.00 51.24 C ATOM 0 HA PRO A 101 8.430 -10.060 -1.803 1.00 4.11 H new ATOM 0 HB2 PRO A 101 10.463 -7.787 -1.873 1.00 64.12 H new ATOM 0 HB3 PRO A 101 10.761 -9.485 -1.560 1.00 64.12 H new ATOM 0 HG2 PRO A 101 11.403 -8.486 -3.918 1.00 51.41 H new ATOM 0 HG3 PRO A 101 10.649 -10.066 -3.839 1.00 51.41 H new ATOM 0 HD2 PRO A 101 9.423 -7.425 -4.613 1.00 51.24 H new ATOM 0 HD3 PRO A 101 9.136 -9.014 -5.295 1.00 51.24 H new ATOM 565 N ALA A 102 7.623 -8.844 0.055 1.00 14.31 N ATOM 566 CA ALA A 102 7.069 -8.213 1.260 1.00 24.00 C ATOM 567 C ALA A 102 8.043 -7.193 1.806 1.00 23.12 C ATOM 568 O ALA A 102 7.652 -6.110 2.237 1.00 30.43 O ATOM 569 CB ALA A 102 6.789 -9.269 2.315 1.00 2.45 C ATOM 0 H ALA A 102 7.607 -9.863 0.093 1.00 14.31 H new ATOM 0 HA ALA A 102 6.137 -7.711 0.998 1.00 24.00 H new ATOM 0 HB1 ALA A 102 6.378 -8.794 3.206 1.00 2.45 H new ATOM 0 HB2 ALA A 102 6.071 -9.991 1.926 1.00 2.45 H new ATOM 0 HB3 ALA A 102 7.716 -9.781 2.572 1.00 2.45 H new ATOM 575 N ASP A 103 9.314 -7.558 1.758 1.00 61.22 N ATOM 576 CA ASP A 103 10.417 -6.680 2.129 1.00 70.03 C ATOM 577 C ASP A 103 10.377 -5.405 1.325 1.00 41.42 C ATOM 578 O ASP A 103 10.429 -4.320 1.888 1.00 4.42 O ATOM 579 CB ASP A 103 11.751 -7.390 1.907 1.00 14.04 C ATOM 580 CG ASP A 103 12.942 -6.456 1.920 1.00 3.53 C ATOM 581 OD1 ASP A 103 13.378 -6.023 3.002 1.00 23.44 O ATOM 582 OD2 ASP A 103 13.491 -6.177 0.843 1.00 2.34 O ATOM 0 H ASP A 103 9.615 -8.485 1.456 1.00 61.22 H new ATOM 0 HA ASP A 103 10.315 -6.429 3.185 1.00 70.03 H new ATOM 0 HB2 ASP A 103 11.884 -8.146 2.681 1.00 14.04 H new ATOM 0 HB3 ASP A 103 11.720 -7.913 0.951 1.00 14.04 H new ATOM 587 N VAL A 104 10.199 -5.543 0.014 1.00 20.21 N ATOM 588 CA VAL A 104 10.170 -4.383 -0.871 1.00 2.11 C ATOM 589 C VAL A 104 8.970 -3.500 -0.552 1.00 1.52 C ATOM 590 O VAL A 104 9.080 -2.281 -0.496 1.00 11.11 O ATOM 591 CB VAL A 104 10.167 -4.805 -2.368 1.00 4.30 C ATOM 592 CG1 VAL A 104 9.843 -3.628 -3.272 1.00 24.13 C ATOM 593 CG2 VAL A 104 11.519 -5.374 -2.747 1.00 50.10 C ATOM 0 H VAL A 104 10.074 -6.439 -0.456 1.00 20.21 H new ATOM 0 HA VAL A 104 11.080 -3.808 -0.698 1.00 2.11 H new ATOM 0 HB VAL A 104 9.396 -5.564 -2.501 1.00 4.30 H new ATOM 0 HG11 VAL A 104 9.849 -3.955 -4.312 1.00 24.13 H new ATOM 0 HG12 VAL A 104 8.857 -3.236 -3.020 1.00 24.13 H new ATOM 0 HG13 VAL A 104 10.590 -2.846 -3.134 1.00 24.13 H new ATOM 0 HG21 VAL A 104 11.509 -5.667 -3.797 1.00 50.10 H new ATOM 0 HG22 VAL A 104 12.289 -4.619 -2.588 1.00 50.10 H new ATOM 0 HG23 VAL A 104 11.733 -6.246 -2.129 1.00 50.10 H new ATOM 603 N ILE A 105 7.851 -4.132 -0.295 1.00 55.51 N ATOM 604 CA ILE A 105 6.624 -3.433 0.037 1.00 42.31 C ATOM 605 C ILE A 105 6.785 -2.657 1.349 1.00 51.23 C ATOM 606 O ILE A 105 6.502 -1.456 1.415 1.00 65.32 O ATOM 607 CB ILE A 105 5.447 -4.430 0.147 1.00 41.12 C ATOM 608 CG1 ILE A 105 5.280 -5.167 -1.183 1.00 60.34 C ATOM 609 CG2 ILE A 105 4.159 -3.708 0.521 1.00 42.34 C ATOM 610 CD1 ILE A 105 4.239 -6.265 -1.165 1.00 54.04 C ATOM 0 H ILE A 105 7.761 -5.148 -0.309 1.00 55.51 H new ATOM 0 HA ILE A 105 6.407 -2.724 -0.762 1.00 42.31 H new ATOM 0 HB ILE A 105 5.666 -5.151 0.934 1.00 41.12 H new ATOM 0 HG12 ILE A 105 5.014 -4.444 -1.954 1.00 60.34 H new ATOM 0 HG13 ILE A 105 6.240 -5.598 -1.468 1.00 60.34 H new ATOM 0 HG21 ILE A 105 3.345 -4.429 0.593 1.00 42.34 H new ATOM 0 HG22 ILE A 105 4.287 -3.209 1.482 1.00 42.34 H new ATOM 0 HG23 ILE A 105 3.922 -2.968 -0.243 1.00 42.34 H new ATOM 0 HD11 ILE A 105 4.187 -6.733 -2.148 1.00 54.04 H new ATOM 0 HD12 ILE A 105 4.512 -7.013 -0.420 1.00 54.04 H new ATOM 0 HD13 ILE A 105 3.267 -5.841 -0.914 1.00 54.04 H new ATOM 622 N ASP A 106 7.303 -3.324 2.363 1.00 71.04 N ATOM 623 CA ASP A 106 7.477 -2.705 3.670 1.00 45.44 C ATOM 624 C ASP A 106 8.477 -1.583 3.587 1.00 61.13 C ATOM 625 O ASP A 106 8.273 -0.517 4.166 1.00 73.31 O ATOM 626 CB ASP A 106 7.923 -3.724 4.712 1.00 4.53 C ATOM 627 CG ASP A 106 8.102 -3.108 6.080 1.00 74.45 C ATOM 628 OD1 ASP A 106 7.085 -2.928 6.796 1.00 21.02 O ATOM 629 OD2 ASP A 106 9.255 -2.823 6.481 1.00 72.25 O ATOM 0 H ASP A 106 7.612 -4.295 2.310 1.00 71.04 H new ATOM 0 HA ASP A 106 6.512 -2.304 3.980 1.00 45.44 H new ATOM 0 HB2 ASP A 106 7.187 -4.525 4.771 1.00 4.53 H new ATOM 0 HB3 ASP A 106 8.862 -4.177 4.395 1.00 4.53 H new ATOM 634 N ALA A 107 9.537 -1.817 2.832 1.00 22.21 N ATOM 635 CA ALA A 107 10.570 -0.834 2.610 1.00 71.52 C ATOM 636 C ALA A 107 10.015 0.361 1.846 1.00 51.35 C ATOM 637 O ALA A 107 10.366 1.489 2.128 1.00 5.41 O ATOM 638 CB ALA A 107 11.741 -1.452 1.877 1.00 23.21 C ATOM 0 H ALA A 107 9.701 -2.703 2.355 1.00 22.21 H new ATOM 0 HA ALA A 107 10.926 -0.480 3.577 1.00 71.52 H new ATOM 0 HB1 ALA A 107 12.510 -0.697 1.718 1.00 23.21 H new ATOM 0 HB2 ALA A 107 12.152 -2.269 2.470 1.00 23.21 H new ATOM 0 HB3 ALA A 107 11.405 -1.836 0.914 1.00 23.21 H new ATOM 644 N TYR A 108 9.127 0.101 0.893 1.00 25.40 N ATOM 645 CA TYR A 108 8.451 1.155 0.133 1.00 32.45 C ATOM 646 C TYR A 108 7.649 2.036 1.077 1.00 22.43 C ATOM 647 O TYR A 108 7.653 3.264 0.960 1.00 40.12 O ATOM 648 CB TYR A 108 7.526 0.533 -0.936 1.00 53.12 C ATOM 649 CG TYR A 108 6.681 1.527 -1.723 1.00 62.11 C ATOM 650 CD1 TYR A 108 5.369 1.811 -1.353 1.00 14.25 C ATOM 651 CD2 TYR A 108 7.196 2.175 -2.826 1.00 4.02 C ATOM 652 CE1 TYR A 108 4.607 2.714 -2.067 1.00 33.32 C ATOM 653 CE2 TYR A 108 6.443 3.079 -3.547 1.00 44.51 C ATOM 654 CZ TYR A 108 5.150 3.348 -3.166 1.00 24.11 C ATOM 655 OH TYR A 108 4.394 4.266 -3.882 1.00 40.12 O ATOM 0 H TYR A 108 8.853 -0.844 0.623 1.00 25.40 H new ATOM 0 HA TYR A 108 9.200 1.766 -0.371 1.00 32.45 H new ATOM 0 HB2 TYR A 108 8.138 -0.034 -1.637 1.00 53.12 H new ATOM 0 HB3 TYR A 108 6.860 -0.178 -0.447 1.00 53.12 H new ATOM 0 HD1 TYR A 108 4.941 1.317 -0.494 1.00 14.25 H new ATOM 0 HD2 TYR A 108 8.211 1.970 -3.132 1.00 4.02 H new ATOM 0 HE1 TYR A 108 3.591 2.923 -1.767 1.00 33.32 H new ATOM 0 HE2 TYR A 108 6.868 3.574 -4.408 1.00 44.51 H new ATOM 0 HH TYR A 108 4.927 4.620 -4.624 1.00 40.12 H new ATOM 665 N HIS A 109 6.981 1.398 2.011 1.00 1.14 N ATOM 666 CA HIS A 109 6.183 2.091 3.005 1.00 42.21 C ATOM 667 C HIS A 109 7.047 2.750 4.083 1.00 52.01 C ATOM 668 O HIS A 109 6.630 3.718 4.719 1.00 1.22 O ATOM 669 CB HIS A 109 5.141 1.145 3.627 1.00 3.23 C ATOM 670 CG HIS A 109 3.974 0.845 2.723 1.00 55.34 C ATOM 671 ND1 HIS A 109 3.854 -0.042 1.710 1.00 24.30 N flip ATOM 672 CD2 HIS A 109 2.757 1.481 2.807 1.00 13.13 C flip ATOM 673 CE1 HIS A 109 2.575 0.043 1.175 1.00 72.31 C flip ATOM 674 NE2 HIS A 109 1.958 0.970 1.870 1.00 44.03 N flip ATOM 0 H HIS A 109 6.974 0.382 2.106 1.00 1.14 H new ATOM 0 HA HIS A 109 5.653 2.893 2.492 1.00 42.21 H new ATOM 0 HB2 HIS A 109 5.630 0.209 3.896 1.00 3.23 H new ATOM 0 HB3 HIS A 109 4.768 1.587 4.551 1.00 3.23 H new ATOM 0 HD1 HIS A 109 4.587 -0.674 1.389 1.00 24.30 H new ATOM 0 HD2 HIS A 109 2.495 2.258 3.509 1.00 13.13 H new ATOM 0 HE1 HIS A 109 2.172 -0.534 0.356 1.00 72.31 H new ATOM 682 N ALA A 110 8.234 2.231 4.279 1.00 40.32 N ATOM 683 CA ALA A 110 9.142 2.749 5.288 1.00 62.12 C ATOM 684 C ALA A 110 9.984 3.904 4.759 1.00 24.43 C ATOM 685 O ALA A 110 10.261 4.859 5.484 1.00 60.31 O ATOM 686 CB ALA A 110 10.041 1.640 5.800 1.00 32.44 C ATOM 0 H ALA A 110 8.602 1.441 3.749 1.00 40.32 H new ATOM 0 HA ALA A 110 8.536 3.133 6.108 1.00 62.12 H new ATOM 0 HB1 ALA A 110 10.717 2.040 6.556 1.00 32.44 H new ATOM 0 HB2 ALA A 110 9.431 0.851 6.240 1.00 32.44 H new ATOM 0 HB3 ALA A 110 10.622 1.231 4.973 1.00 32.44 H new ATOM 692 N ALA A 111 10.381 3.825 3.513 1.00 31.25 N ATOM 693 CA ALA A 111 11.208 4.848 2.912 1.00 52.03 C ATOM 694 C ALA A 111 10.394 6.064 2.539 1.00 31.41 C ATOM 695 O ALA A 111 9.318 5.950 1.939 1.00 13.13 O ATOM 696 CB ALA A 111 11.932 4.311 1.692 1.00 2.25 C ATOM 0 H ALA A 111 10.143 3.055 2.888 1.00 31.25 H new ATOM 0 HA ALA A 111 11.948 5.147 3.654 1.00 52.03 H new ATOM 0 HB1 ALA A 111 12.547 5.099 1.258 1.00 2.25 H new ATOM 0 HB2 ALA A 111 12.567 3.475 1.984 1.00 2.25 H new ATOM 0 HB3 ALA A 111 11.203 3.973 0.956 1.00 2.25 H new ATOM 702 N ASP A 112 10.884 7.210 2.901 1.00 22.51 N ATOM 703 CA ASP A 112 10.242 8.463 2.575 1.00 52.34 C ATOM 704 C ASP A 112 11.226 9.340 1.866 1.00 71.33 C ATOM 705 O ASP A 112 11.109 9.512 0.640 1.00 52.31 O ATOM 706 CB ASP A 112 9.698 9.171 3.814 1.00 43.34 C ATOM 707 CG ASP A 112 9.162 10.551 3.489 1.00 61.24 C ATOM 708 OD1 ASP A 112 8.108 10.659 2.846 1.00 32.44 O ATOM 709 OD2 ASP A 112 9.786 11.556 3.884 1.00 72.00 O ATOM 710 OXT ASP A 112 12.198 9.776 2.509 1.00 37.65 O ATOM 0 H ASP A 112 11.747 7.311 3.435 1.00 22.51 H new ATOM 0 HA ASP A 112 9.388 8.254 1.930 1.00 52.34 H new ATOM 0 HB2 ASP A 112 8.905 8.569 4.257 1.00 43.34 H new ATOM 0 HB3 ASP A 112 10.488 9.255 4.560 1.00 43.34 H new TER 715 ASP A 112