USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=8 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 164:sc= -0.0718 (180deg=-0.49) USER MOD Single : A 66 SER OG : rot 16:sc= 0.615 USER MOD Single : A 68 SER OG : rot 180:sc= -0.071 USER MOD Single : A 79 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.51) USER MOD Single : A 80 SER OG : rot -95:sc= 0.619 USER MOD Single : A 90 ASN : amide:sc= 0.717 K(o=0.72,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -1.12 X(o=-1.1,f=-0.71) USER MOD Single : A 93 ASN : amide:sc= 0.703 K(o=0.7,f=-7.8!) USER MOD Single : A 95 SER OG : rot -0:sc= 1.16 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0513 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.111 F(o=-0.97,f=0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 10.377 10.110 7.753 1.00 11.00 N ATOM 2 CA MET A 65 9.210 11.001 7.709 1.00 43.05 C ATOM 3 C MET A 65 8.190 10.400 6.771 1.00 13.04 C ATOM 4 O MET A 65 8.501 9.454 6.062 1.00 51.25 O ATOM 5 CB MET A 65 9.609 12.385 7.168 1.00 2.12 C ATOM 6 CG MET A 65 10.628 13.136 8.005 1.00 43.13 C ATOM 7 SD MET A 65 11.120 14.713 7.262 1.00 44.11 S ATOM 8 CE MET A 65 9.559 15.599 7.228 1.00 31.41 C ATOM 0 HA MET A 65 8.806 11.113 8.715 1.00 43.05 H new ATOM 0 HB2 MET A 65 10.009 12.263 6.161 1.00 2.12 H new ATOM 0 HB3 MET A 65 8.711 12.997 7.082 1.00 2.12 H new ATOM 0 HG2 MET A 65 10.213 13.320 8.996 1.00 43.13 H new ATOM 0 HG3 MET A 65 11.511 12.512 8.140 1.00 43.13 H new ATOM 0 HE1 MET A 65 9.747 16.661 7.069 1.00 31.41 H new ATOM 0 HE2 MET A 65 8.940 15.215 6.417 1.00 31.41 H new ATOM 0 HE3 MET A 65 9.041 15.460 8.177 1.00 31.41 H new ATOM 18 N SER A 66 6.984 10.955 6.754 1.00 40.43 N ATOM 19 CA SER A 66 5.873 10.558 5.860 1.00 24.12 C ATOM 20 C SER A 66 5.400 9.083 5.986 1.00 41.03 C ATOM 21 O SER A 66 4.328 8.827 6.531 1.00 55.31 O ATOM 22 CB SER A 66 6.117 10.999 4.385 1.00 65.51 C ATOM 23 OG SER A 66 7.405 10.609 3.893 1.00 72.42 O ATOM 0 H SER A 66 6.732 11.721 7.379 1.00 40.43 H new ATOM 0 HA SER A 66 5.018 11.123 6.231 1.00 24.12 H new ATOM 0 HB2 SER A 66 5.344 10.567 3.749 1.00 65.51 H new ATOM 0 HB3 SER A 66 6.019 12.082 4.314 1.00 65.51 H new ATOM 0 HG SER A 66 7.785 9.922 4.480 1.00 72.42 H new ATOM 29 N GLY A 67 6.212 8.137 5.533 1.00 45.54 N ATOM 30 CA GLY A 67 5.823 6.746 5.520 1.00 42.40 C ATOM 31 C GLY A 67 5.973 6.073 6.873 1.00 13.20 C ATOM 32 O GLY A 67 6.384 6.708 7.865 1.00 2.41 O ATOM 0 H GLY A 67 7.148 8.316 5.169 1.00 45.54 H new ATOM 0 HA2 GLY A 67 4.785 6.668 5.195 1.00 42.40 H new ATOM 0 HA3 GLY A 67 6.428 6.213 4.786 1.00 42.40 H new ATOM 36 N SER A 68 5.642 4.808 6.920 1.00 62.22 N ATOM 37 CA SER A 68 5.697 3.997 8.117 1.00 5.34 C ATOM 38 C SER A 68 5.770 2.532 7.694 1.00 73.32 C ATOM 39 O SER A 68 5.188 2.158 6.667 1.00 11.15 O ATOM 40 CB SER A 68 4.448 4.241 8.990 1.00 23.10 C ATOM 41 OG SER A 68 4.351 5.618 9.387 1.00 12.04 O ATOM 0 H SER A 68 5.316 4.294 6.101 1.00 62.22 H new ATOM 0 HA SER A 68 6.574 4.261 8.708 1.00 5.34 H new ATOM 0 HB2 SER A 68 3.553 3.956 8.437 1.00 23.10 H new ATOM 0 HB3 SER A 68 4.491 3.607 9.876 1.00 23.10 H new ATOM 0 HG SER A 68 3.550 5.744 9.937 1.00 12.04 H new ATOM 47 N GLY A 69 6.464 1.721 8.460 1.00 30.03 N ATOM 48 CA GLY A 69 6.642 0.334 8.095 1.00 33.50 C ATOM 49 C GLY A 69 5.483 -0.532 8.525 1.00 73.23 C ATOM 50 O GLY A 69 4.662 -0.117 9.351 1.00 64.54 O ATOM 0 H GLY A 69 6.912 1.995 9.334 1.00 30.03 H new ATOM 0 HA2 GLY A 69 6.765 0.259 7.015 1.00 33.50 H new ATOM 0 HA3 GLY A 69 7.560 -0.042 8.547 1.00 33.50 H new ATOM 54 N ARG A 70 5.415 -1.717 7.968 1.00 11.34 N ATOM 55 CA ARG A 70 4.374 -2.685 8.272 1.00 53.13 C ATOM 56 C ARG A 70 4.956 -3.729 9.212 1.00 54.10 C ATOM 57 O ARG A 70 4.340 -4.110 10.218 1.00 60.10 O ATOM 58 CB ARG A 70 3.899 -3.366 6.977 1.00 33.34 C ATOM 59 CG ARG A 70 3.150 -2.464 5.984 1.00 11.42 C ATOM 60 CD ARG A 70 1.659 -2.310 6.325 1.00 65.12 C ATOM 61 NE ARG A 70 1.413 -1.641 7.602 1.00 44.10 N ATOM 62 CZ ARG A 70 0.400 -1.930 8.439 1.00 43.23 C ATOM 63 NH1 ARG A 70 -0.507 -2.854 8.115 1.00 61.21 N ATOM 64 NH2 ARG A 70 0.279 -1.270 9.577 1.00 35.31 N ATOM 0 H ARG A 70 6.090 -2.047 7.278 1.00 11.34 H new ATOM 0 HA ARG A 70 3.524 -2.186 8.738 1.00 53.13 H new ATOM 0 HB2 ARG A 70 4.767 -3.789 6.471 1.00 33.34 H new ATOM 0 HB3 ARG A 70 3.249 -4.199 7.244 1.00 33.34 H new ATOM 0 HG2 ARG A 70 3.618 -1.480 5.970 1.00 11.42 H new ATOM 0 HG3 ARG A 70 3.247 -2.877 4.980 1.00 11.42 H new ATOM 0 HD2 ARG A 70 1.170 -1.747 5.530 1.00 65.12 H new ATOM 0 HD3 ARG A 70 1.197 -3.297 6.347 1.00 65.12 H new ATOM 0 HE ARG A 70 2.057 -0.900 7.879 1.00 44.10 H new ATOM 0 HH11 ARG A 70 -0.436 -3.349 7.226 1.00 61.21 H new ATOM 0 HH12 ARG A 70 -1.271 -3.066 8.757 1.00 61.21 H new ATOM 0 HH21 ARG A 70 0.953 -0.543 9.819 1.00 35.31 H new ATOM 0 HH22 ARG A 70 -0.488 -1.487 10.213 1.00 35.31 H new ATOM 78 N GLY A 71 6.135 -4.209 8.858 1.00 44.35 N ATOM 79 CA GLY A 71 6.854 -5.140 9.667 1.00 44.34 C ATOM 80 C GLY A 71 6.491 -6.542 9.331 1.00 45.33 C ATOM 81 O GLY A 71 7.275 -7.286 8.731 1.00 63.33 O ATOM 0 H GLY A 71 6.612 -3.954 7.993 1.00 44.35 H new ATOM 0 HA2 GLY A 71 7.925 -4.996 9.526 1.00 44.34 H new ATOM 0 HA3 GLY A 71 6.643 -4.950 10.719 1.00 44.34 H new ATOM 85 N ARG A 72 5.301 -6.897 9.671 1.00 11.25 N ATOM 86 CA ARG A 72 4.804 -8.214 9.447 1.00 24.02 C ATOM 87 C ARG A 72 3.387 -8.112 8.939 1.00 2.03 C ATOM 88 O ARG A 72 2.787 -7.028 8.976 1.00 72.01 O ATOM 89 CB ARG A 72 4.843 -9.036 10.748 1.00 4.31 C ATOM 90 CG ARG A 72 6.240 -9.390 11.263 1.00 60.22 C ATOM 91 CD ARG A 72 6.862 -10.530 10.470 1.00 72.41 C ATOM 92 NE ARG A 72 6.152 -11.806 10.698 1.00 71.43 N ATOM 93 CZ ARG A 72 6.346 -12.950 10.007 1.00 25.33 C ATOM 94 NH1 ARG A 72 7.219 -12.994 9.008 1.00 72.24 N ATOM 95 NH2 ARG A 72 5.663 -14.040 10.333 1.00 71.23 N ATOM 0 H ARG A 72 4.633 -6.271 10.120 1.00 11.25 H new ATOM 0 HA ARG A 72 5.429 -8.720 8.711 1.00 24.02 H new ATOM 0 HB2 ARG A 72 4.319 -8.479 11.525 1.00 4.31 H new ATOM 0 HB3 ARG A 72 4.288 -9.961 10.590 1.00 4.31 H new ATOM 0 HG2 ARG A 72 6.883 -8.512 11.203 1.00 60.22 H new ATOM 0 HG3 ARG A 72 6.180 -9.669 12.315 1.00 60.22 H new ATOM 0 HD2 ARG A 72 6.842 -10.287 9.408 1.00 72.41 H new ATOM 0 HD3 ARG A 72 7.909 -10.641 10.752 1.00 72.41 H new ATOM 0 HE ARG A 72 5.455 -11.824 11.442 1.00 71.43 H new ATOM 0 HH11 ARG A 72 7.749 -12.160 8.757 1.00 72.24 H new ATOM 0 HH12 ARG A 72 7.359 -13.862 8.491 1.00 72.24 H new ATOM 0 HH21 ARG A 72 4.994 -14.012 11.103 1.00 71.23 H new ATOM 0 HH22 ARG A 72 5.806 -14.906 9.814 1.00 71.23 H new ATOM 109 N GLY A 73 2.861 -9.207 8.467 1.00 64.41 N ATOM 110 CA GLY A 73 1.511 -9.233 8.005 1.00 3.20 C ATOM 111 C GLY A 73 1.425 -9.275 6.512 1.00 32.10 C ATOM 112 O GLY A 73 2.366 -9.719 5.834 1.00 34.00 O ATOM 0 H GLY A 73 3.354 -10.097 8.394 1.00 64.41 H new ATOM 0 HA2 GLY A 73 1.003 -10.103 8.421 1.00 3.20 H new ATOM 0 HA3 GLY A 73 0.986 -8.351 8.373 1.00 3.20 H new ATOM 116 N ALA A 74 0.331 -8.788 5.999 1.00 74.43 N ATOM 117 CA ALA A 74 0.076 -8.762 4.596 1.00 50.13 C ATOM 118 C ALA A 74 -0.106 -7.329 4.198 1.00 75.33 C ATOM 119 O ALA A 74 -0.622 -6.525 4.984 1.00 43.05 O ATOM 120 CB ALA A 74 -1.161 -9.574 4.262 1.00 53.25 C ATOM 0 H ALA A 74 -0.422 -8.391 6.561 1.00 74.43 H new ATOM 0 HA ALA A 74 0.909 -9.204 4.049 1.00 50.13 H new ATOM 0 HB1 ALA A 74 -1.338 -9.541 3.187 1.00 53.25 H new ATOM 0 HB2 ALA A 74 -1.013 -10.608 4.574 1.00 53.25 H new ATOM 0 HB3 ALA A 74 -2.022 -9.157 4.784 1.00 53.25 H new ATOM 126 N ILE A 75 0.347 -6.982 3.027 1.00 45.31 N ATOM 127 CA ILE A 75 0.276 -5.633 2.581 1.00 14.43 C ATOM 128 C ILE A 75 -0.327 -5.613 1.183 1.00 70.12 C ATOM 129 O ILE A 75 0.179 -6.299 0.280 1.00 32.04 O ATOM 130 CB ILE A 75 1.685 -5.013 2.488 1.00 32.34 C ATOM 131 CG1 ILE A 75 2.533 -5.373 3.719 1.00 14.30 C ATOM 132 CG2 ILE A 75 1.537 -3.507 2.386 1.00 51.45 C ATOM 133 CD1 ILE A 75 4.006 -5.043 3.577 1.00 32.43 C ATOM 0 H ILE A 75 0.773 -7.628 2.362 1.00 45.31 H new ATOM 0 HA ILE A 75 -0.328 -5.065 3.289 1.00 14.43 H new ATOM 0 HB ILE A 75 2.194 -5.408 1.609 1.00 32.34 H new ATOM 0 HG12 ILE A 75 2.136 -4.846 4.586 1.00 14.30 H new ATOM 0 HG13 ILE A 75 2.429 -6.439 3.919 1.00 14.30 H new ATOM 0 HG21 ILE A 75 2.523 -3.048 2.319 1.00 51.45 H new ATOM 0 HG22 ILE A 75 0.960 -3.258 1.496 1.00 51.45 H new ATOM 0 HG23 ILE A 75 1.021 -3.131 3.270 1.00 51.45 H new ATOM 0 HD11 ILE A 75 4.532 -5.328 4.488 1.00 32.43 H new ATOM 0 HD12 ILE A 75 4.422 -5.591 2.731 1.00 32.43 H new ATOM 0 HD13 ILE A 75 4.125 -3.973 3.409 1.00 32.43 H new ATOM 145 N ASP A 76 -1.381 -4.875 1.003 1.00 30.10 N ATOM 146 CA ASP A 76 -2.026 -4.751 -0.296 1.00 50.34 C ATOM 147 C ASP A 76 -2.641 -3.381 -0.423 1.00 42.15 C ATOM 148 O ASP A 76 -3.284 -2.902 0.521 1.00 63.21 O ATOM 149 CB ASP A 76 -3.105 -5.826 -0.490 1.00 23.23 C ATOM 150 CG ASP A 76 -3.825 -5.699 -1.817 1.00 14.30 C ATOM 151 OD1 ASP A 76 -3.316 -6.207 -2.844 1.00 32.41 O ATOM 152 OD2 ASP A 76 -4.914 -5.087 -1.865 1.00 21.41 O ATOM 0 H ASP A 76 -1.828 -4.336 1.745 1.00 30.10 H new ATOM 0 HA ASP A 76 -1.270 -4.891 -1.068 1.00 50.34 H new ATOM 0 HB2 ASP A 76 -2.646 -6.812 -0.424 1.00 23.23 H new ATOM 0 HB3 ASP A 76 -3.831 -5.757 0.320 1.00 23.23 H new ATOM 157 N ARG A 77 -2.416 -2.741 -1.558 1.00 31.22 N ATOM 158 CA ARG A 77 -2.950 -1.427 -1.842 1.00 44.34 C ATOM 159 C ARG A 77 -2.709 -1.120 -3.309 1.00 30.14 C ATOM 160 O ARG A 77 -1.898 -1.789 -3.971 1.00 62.32 O ATOM 161 CB ARG A 77 -2.289 -0.351 -0.922 1.00 65.31 C ATOM 162 CG ARG A 77 -2.792 1.104 -1.049 1.00 14.14 C ATOM 163 CD ARG A 77 -4.315 1.247 -0.947 1.00 3.32 C ATOM 164 NE ARG A 77 -4.890 0.682 0.267 1.00 63.21 N ATOM 165 CZ ARG A 77 -6.191 0.771 0.593 1.00 44.22 C ATOM 166 NH1 ARG A 77 -7.030 1.484 -0.167 1.00 32.23 N ATOM 167 NH2 ARG A 77 -6.642 0.167 1.680 1.00 20.10 N ATOM 0 H ARG A 77 -1.851 -3.127 -2.314 1.00 31.22 H new ATOM 0 HA ARG A 77 -4.021 -1.407 -1.638 1.00 44.34 H new ATOM 0 HB2 ARG A 77 -2.425 -0.664 0.113 1.00 65.31 H new ATOM 0 HB3 ARG A 77 -1.217 -0.354 -1.118 1.00 65.31 H new ATOM 0 HG2 ARG A 77 -2.327 1.708 -0.269 1.00 14.14 H new ATOM 0 HG3 ARG A 77 -2.462 1.510 -2.005 1.00 14.14 H new ATOM 0 HD2 ARG A 77 -4.573 2.305 -0.999 1.00 3.32 H new ATOM 0 HD3 ARG A 77 -4.772 0.764 -1.811 1.00 3.32 H new ATOM 0 HE ARG A 77 -4.268 0.189 0.908 1.00 63.21 H new ATOM 0 HH11 ARG A 77 -6.683 1.963 -0.998 1.00 32.23 H new ATOM 0 HH12 ARG A 77 -8.016 1.548 0.085 1.00 32.23 H new ATOM 0 HH21 ARG A 77 -6.003 -0.366 2.270 1.00 20.10 H new ATOM 0 HH22 ARG A 77 -7.629 0.234 1.928 1.00 20.10 H new ATOM 181 N GLU A 78 -3.454 -0.157 -3.800 1.00 64.41 N ATOM 182 CA GLU A 78 -3.373 0.389 -5.126 1.00 42.51 C ATOM 183 C GLU A 78 -1.926 0.766 -5.486 1.00 12.22 C ATOM 184 O GLU A 78 -1.515 0.640 -6.641 1.00 72.34 O ATOM 185 CB GLU A 78 -4.277 1.594 -5.143 1.00 2.10 C ATOM 186 CG GLU A 78 -4.510 2.209 -6.494 1.00 45.24 C ATOM 187 CD GLU A 78 -5.608 3.229 -6.451 1.00 1.54 C ATOM 188 OE1 GLU A 78 -6.751 2.906 -6.834 1.00 13.55 O ATOM 189 OE2 GLU A 78 -5.360 4.372 -6.039 1.00 32.33 O ATOM 0 H GLU A 78 -4.180 0.293 -3.242 1.00 64.41 H new ATOM 0 HA GLU A 78 -3.686 -0.342 -5.871 1.00 42.51 H new ATOM 0 HB2 GLU A 78 -5.241 1.309 -4.722 1.00 2.10 H new ATOM 0 HB3 GLU A 78 -3.854 2.353 -4.486 1.00 2.10 H new ATOM 0 HG2 GLU A 78 -3.591 2.677 -6.845 1.00 45.24 H new ATOM 0 HG3 GLU A 78 -4.765 1.429 -7.211 1.00 45.24 H new ATOM 196 N GLN A 79 -1.162 1.241 -4.502 1.00 71.43 N ATOM 197 CA GLN A 79 0.252 1.451 -4.702 1.00 54.34 C ATOM 198 C GLN A 79 0.926 0.096 -4.703 1.00 53.22 C ATOM 199 O GLN A 79 1.216 -0.460 -3.661 1.00 54.21 O ATOM 200 CB GLN A 79 0.924 2.350 -3.632 1.00 65.35 C ATOM 201 CG GLN A 79 0.450 3.798 -3.565 1.00 10.25 C ATOM 202 CD GLN A 79 -0.899 3.956 -2.912 1.00 72.32 C ATOM 203 OE1 GLN A 79 -1.941 3.922 -3.571 1.00 14.44 O ATOM 204 NE2 GLN A 79 -0.892 4.110 -1.616 1.00 43.40 N ATOM 0 H GLN A 79 -1.504 1.482 -3.572 1.00 71.43 H new ATOM 0 HA GLN A 79 0.367 1.978 -5.649 1.00 54.34 H new ATOM 0 HB2 GLN A 79 0.766 1.894 -2.655 1.00 65.35 H new ATOM 0 HB3 GLN A 79 1.999 2.351 -3.813 1.00 65.35 H new ATOM 0 HG2 GLN A 79 1.183 4.388 -3.015 1.00 10.25 H new ATOM 0 HG3 GLN A 79 0.407 4.206 -4.575 1.00 10.25 H new ATOM 0 HE21 GLN A 79 -0.007 4.132 -1.110 1.00 43.40 H new ATOM 0 HE22 GLN A 79 -1.772 4.208 -1.109 1.00 43.40 H new ATOM 213 N SER A 80 1.070 -0.453 -5.865 1.00 11.42 N ATOM 214 CA SER A 80 1.704 -1.723 -6.046 1.00 20.22 C ATOM 215 C SER A 80 2.626 -1.687 -7.263 1.00 61.24 C ATOM 216 O SER A 80 3.781 -2.129 -7.195 1.00 23.41 O ATOM 217 CB SER A 80 0.651 -2.841 -6.086 1.00 33.32 C ATOM 218 OG SER A 80 -0.605 -2.335 -6.541 1.00 63.24 O ATOM 0 H SER A 80 0.745 -0.026 -6.732 1.00 11.42 H new ATOM 0 HA SER A 80 2.346 -1.947 -5.194 1.00 20.22 H new ATOM 0 HB2 SER A 80 0.987 -3.641 -6.746 1.00 33.32 H new ATOM 0 HB3 SER A 80 0.536 -3.275 -5.093 1.00 33.32 H new ATOM 0 HG SER A 80 -1.163 -2.103 -5.770 1.00 63.24 H new ATOM 224 N ALA A 81 2.151 -1.099 -8.356 1.00 71.22 N ATOM 225 CA ALA A 81 2.991 -0.890 -9.524 1.00 3.31 C ATOM 226 C ALA A 81 4.014 0.188 -9.190 1.00 62.45 C ATOM 227 O ALA A 81 5.166 0.134 -9.621 1.00 21.23 O ATOM 228 CB ALA A 81 2.156 -0.490 -10.734 1.00 71.20 C ATOM 0 H ALA A 81 1.194 -0.761 -8.455 1.00 71.22 H new ATOM 0 HA ALA A 81 3.501 -1.818 -9.781 1.00 3.31 H new ATOM 0 HB1 ALA A 81 2.809 -0.340 -11.593 1.00 71.20 H new ATOM 0 HB2 ALA A 81 1.438 -1.279 -10.957 1.00 71.20 H new ATOM 0 HB3 ALA A 81 1.622 0.436 -10.518 1.00 71.20 H new ATOM 234 N ALA A 82 3.577 1.125 -8.354 1.00 74.35 N ATOM 235 CA ALA A 82 4.404 2.208 -7.849 1.00 33.52 C ATOM 236 C ALA A 82 5.589 1.650 -7.075 1.00 24.32 C ATOM 237 O ALA A 82 6.700 2.163 -7.162 1.00 5.34 O ATOM 238 CB ALA A 82 3.571 3.100 -6.947 1.00 60.33 C ATOM 0 H ALA A 82 2.619 1.150 -8.004 1.00 74.35 H new ATOM 0 HA ALA A 82 4.781 2.791 -8.689 1.00 33.52 H new ATOM 0 HB1 ALA A 82 4.190 3.913 -6.567 1.00 60.33 H new ATOM 0 HB2 ALA A 82 2.737 3.513 -7.514 1.00 60.33 H new ATOM 0 HB3 ALA A 82 3.187 2.515 -6.111 1.00 60.33 H new ATOM 244 N ILE A 83 5.341 0.568 -6.347 1.00 34.13 N ATOM 245 CA ILE A 83 6.371 -0.105 -5.570 1.00 22.42 C ATOM 246 C ILE A 83 7.409 -0.677 -6.515 1.00 34.14 C ATOM 247 O ILE A 83 8.605 -0.576 -6.280 1.00 73.31 O ATOM 248 CB ILE A 83 5.777 -1.256 -4.726 1.00 33.01 C ATOM 249 CG1 ILE A 83 4.649 -0.722 -3.841 1.00 21.42 C ATOM 250 CG2 ILE A 83 6.866 -1.926 -3.879 1.00 24.24 C ATOM 251 CD1 ILE A 83 4.003 -1.760 -2.964 1.00 53.22 C ATOM 0 H ILE A 83 4.421 0.134 -6.280 1.00 34.13 H new ATOM 0 HA ILE A 83 6.821 0.623 -4.895 1.00 22.42 H new ATOM 0 HB ILE A 83 5.367 -2.010 -5.398 1.00 33.01 H new ATOM 0 HG12 ILE A 83 5.044 0.074 -3.210 1.00 21.42 H new ATOM 0 HG13 ILE A 83 3.885 -0.275 -4.477 1.00 21.42 H new ATOM 0 HG21 ILE A 83 6.426 -2.733 -3.293 1.00 24.24 H new ATOM 0 HG22 ILE A 83 7.638 -2.332 -4.533 1.00 24.24 H new ATOM 0 HG23 ILE A 83 7.309 -1.190 -3.208 1.00 24.24 H new ATOM 0 HD11 ILE A 83 3.215 -1.296 -2.371 1.00 53.22 H new ATOM 0 HD12 ILE A 83 3.574 -2.546 -3.586 1.00 53.22 H new ATOM 0 HD13 ILE A 83 4.751 -2.191 -2.299 1.00 53.22 H new ATOM 263 N ARG A 84 6.925 -1.236 -7.608 1.00 31.52 N ATOM 264 CA ARG A 84 7.773 -1.824 -8.624 1.00 62.42 C ATOM 265 C ARG A 84 8.669 -0.758 -9.245 1.00 22.22 C ATOM 266 O ARG A 84 9.861 -0.979 -9.438 1.00 10.31 O ATOM 267 CB ARG A 84 6.927 -2.540 -9.689 1.00 22.52 C ATOM 268 CG ARG A 84 6.080 -3.670 -9.112 1.00 40.41 C ATOM 269 CD ARG A 84 5.206 -4.348 -10.157 1.00 40.30 C ATOM 270 NE ARG A 84 5.974 -5.024 -11.212 1.00 41.53 N ATOM 271 CZ ARG A 84 5.491 -6.026 -11.976 1.00 65.04 C ATOM 272 NH1 ARG A 84 4.320 -6.594 -11.693 1.00 73.55 N ATOM 273 NH2 ARG A 84 6.194 -6.481 -12.996 1.00 54.13 N ATOM 0 H ARG A 84 5.928 -1.295 -7.816 1.00 31.52 H new ATOM 0 HA ARG A 84 8.414 -2.572 -8.158 1.00 62.42 H new ATOM 0 HB2 ARG A 84 6.274 -1.815 -10.175 1.00 22.52 H new ATOM 0 HB3 ARG A 84 7.585 -2.943 -10.459 1.00 22.52 H new ATOM 0 HG2 ARG A 84 6.735 -4.412 -8.657 1.00 40.41 H new ATOM 0 HG3 ARG A 84 5.447 -3.274 -8.318 1.00 40.41 H new ATOM 0 HD2 ARG A 84 4.562 -5.076 -9.664 1.00 40.30 H new ATOM 0 HD3 ARG A 84 4.554 -3.603 -10.613 1.00 40.30 H new ATOM 0 HE ARG A 84 6.932 -4.716 -11.377 1.00 41.53 H new ATOM 0 HH11 ARG A 84 3.778 -6.272 -10.891 1.00 73.55 H new ATOM 0 HH12 ARG A 84 3.966 -7.351 -12.278 1.00 73.55 H new ATOM 0 HH21 ARG A 84 7.105 -6.075 -13.209 1.00 54.13 H new ATOM 0 HH22 ARG A 84 5.826 -7.239 -13.572 1.00 54.13 H new ATOM 287 N GLU A 85 8.098 0.411 -9.489 1.00 33.40 N ATOM 288 CA GLU A 85 8.837 1.546 -10.045 1.00 65.31 C ATOM 289 C GLU A 85 9.898 2.015 -9.058 1.00 53.25 C ATOM 290 O GLU A 85 11.046 2.251 -9.422 1.00 50.31 O ATOM 291 CB GLU A 85 7.910 2.712 -10.344 1.00 62.03 C ATOM 292 CG GLU A 85 6.804 2.414 -11.320 1.00 34.20 C ATOM 293 CD GLU A 85 6.048 3.657 -11.666 1.00 33.12 C ATOM 294 OE1 GLU A 85 6.451 4.355 -12.627 1.00 31.11 O ATOM 295 OE2 GLU A 85 5.071 3.994 -10.981 1.00 52.30 O ATOM 0 H GLU A 85 7.113 0.605 -9.310 1.00 33.40 H new ATOM 0 HA GLU A 85 9.303 1.211 -10.972 1.00 65.31 H new ATOM 0 HB2 GLU A 85 7.466 3.052 -9.408 1.00 62.03 H new ATOM 0 HB3 GLU A 85 8.505 3.538 -10.734 1.00 62.03 H new ATOM 0 HG2 GLU A 85 7.222 1.974 -12.225 1.00 34.20 H new ATOM 0 HG3 GLU A 85 6.124 1.678 -10.892 1.00 34.20 H new ATOM 302 N TRP A 86 9.494 2.144 -7.810 1.00 23.11 N ATOM 303 CA TRP A 86 10.375 2.540 -6.719 1.00 63.45 C ATOM 304 C TRP A 86 11.534 1.541 -6.586 1.00 74.45 C ATOM 305 O TRP A 86 12.710 1.926 -6.423 1.00 22.42 O ATOM 306 CB TRP A 86 9.549 2.610 -5.428 1.00 11.00 C ATOM 307 CG TRP A 86 10.323 2.888 -4.178 1.00 12.34 C ATOM 308 CD1 TRP A 86 10.623 4.101 -3.648 1.00 21.34 C ATOM 309 CD2 TRP A 86 10.864 1.916 -3.287 1.00 71.20 C ATOM 310 NE1 TRP A 86 11.338 3.941 -2.489 1.00 54.15 N ATOM 311 CE2 TRP A 86 11.496 2.603 -2.246 1.00 63.13 C ATOM 312 CE3 TRP A 86 10.877 0.524 -3.282 1.00 53.42 C ATOM 313 CZ2 TRP A 86 12.136 1.945 -1.205 1.00 74.13 C ATOM 314 CZ3 TRP A 86 11.507 -0.126 -2.256 1.00 73.43 C ATOM 315 CH2 TRP A 86 12.132 0.583 -1.228 1.00 73.22 C ATOM 0 H TRP A 86 8.532 1.975 -7.517 1.00 23.11 H new ATOM 0 HA TRP A 86 10.809 3.520 -6.919 1.00 63.45 H new ATOM 0 HB2 TRP A 86 8.791 3.385 -5.544 1.00 11.00 H new ATOM 0 HB3 TRP A 86 9.021 1.664 -5.304 1.00 11.00 H new ATOM 0 HD1 TRP A 86 10.340 5.052 -4.076 1.00 21.34 H new ATOM 0 HE1 TRP A 86 11.694 4.696 -1.903 1.00 54.15 H new ATOM 0 HE3 TRP A 86 10.398 -0.033 -4.074 1.00 53.42 H new ATOM 0 HZ2 TRP A 86 12.618 2.491 -0.408 1.00 74.13 H new ATOM 0 HZ3 TRP A 86 11.521 -1.206 -2.241 1.00 73.43 H new ATOM 0 HH2 TRP A 86 12.623 0.040 -0.434 1.00 73.22 H new ATOM 326 N ALA A 87 11.198 0.273 -6.684 1.00 31.54 N ATOM 327 CA ALA A 87 12.161 -0.807 -6.621 1.00 35.31 C ATOM 328 C ALA A 87 13.147 -0.707 -7.779 1.00 3.14 C ATOM 329 O ALA A 87 14.348 -0.894 -7.597 1.00 53.44 O ATOM 330 CB ALA A 87 11.438 -2.142 -6.649 1.00 31.14 C ATOM 0 H ALA A 87 10.236 -0.042 -6.811 1.00 31.54 H new ATOM 0 HA ALA A 87 12.721 -0.730 -5.689 1.00 35.31 H new ATOM 0 HB1 ALA A 87 12.167 -2.951 -6.601 1.00 31.14 H new ATOM 0 HB2 ALA A 87 10.765 -2.209 -5.794 1.00 31.14 H new ATOM 0 HB3 ALA A 87 10.863 -2.225 -7.571 1.00 31.14 H new ATOM 336 N ARG A 88 12.637 -0.396 -8.951 1.00 11.45 N ATOM 337 CA ARG A 88 13.453 -0.222 -10.147 1.00 62.21 C ATOM 338 C ARG A 88 14.341 1.017 -10.049 1.00 72.40 C ATOM 339 O ARG A 88 15.482 0.999 -10.502 1.00 42.23 O ATOM 340 CB ARG A 88 12.573 -0.183 -11.396 1.00 11.25 C ATOM 341 CG ARG A 88 11.930 -1.522 -11.720 1.00 52.25 C ATOM 342 CD ARG A 88 12.960 -2.514 -12.233 1.00 72.23 C ATOM 343 NE ARG A 88 13.441 -2.124 -13.557 1.00 1.34 N ATOM 344 CZ ARG A 88 14.692 -2.256 -14.019 1.00 40.23 C ATOM 345 NH1 ARG A 88 15.667 -2.708 -13.241 1.00 63.24 N ATOM 346 NH2 ARG A 88 14.963 -1.920 -15.260 1.00 34.42 N ATOM 0 H ARG A 88 11.639 -0.255 -9.108 1.00 11.45 H new ATOM 0 HA ARG A 88 14.117 -1.082 -10.227 1.00 62.21 H new ATOM 0 HB2 ARG A 88 11.791 0.564 -11.258 1.00 11.25 H new ATOM 0 HB3 ARG A 88 13.175 0.139 -12.246 1.00 11.25 H new ATOM 0 HG2 ARG A 88 11.448 -1.922 -10.828 1.00 52.25 H new ATOM 0 HG3 ARG A 88 11.150 -1.383 -12.469 1.00 52.25 H new ATOM 0 HD2 ARG A 88 13.798 -2.567 -11.538 1.00 72.23 H new ATOM 0 HD3 ARG A 88 12.520 -3.510 -12.280 1.00 72.23 H new ATOM 0 HE ARG A 88 12.757 -1.711 -14.191 1.00 1.34 H new ATOM 0 HH11 ARG A 88 15.471 -2.962 -12.273 1.00 63.24 H new ATOM 0 HH12 ARG A 88 16.613 -2.801 -13.611 1.00 63.24 H new ATOM 0 HH21 ARG A 88 14.224 -1.562 -15.864 1.00 34.42 H new ATOM 0 HH22 ARG A 88 15.913 -2.018 -15.619 1.00 34.42 H new ATOM 360 N ARG A 89 13.822 2.080 -9.451 1.00 61.45 N ATOM 361 CA ARG A 89 14.601 3.305 -9.242 1.00 74.11 C ATOM 362 C ARG A 89 15.768 3.058 -8.319 1.00 12.43 C ATOM 363 O ARG A 89 16.893 3.474 -8.604 1.00 21.52 O ATOM 364 CB ARG A 89 13.743 4.431 -8.683 1.00 1.33 C ATOM 365 CG ARG A 89 12.763 5.003 -9.669 1.00 62.32 C ATOM 366 CD ARG A 89 11.950 6.111 -9.044 1.00 52.40 C ATOM 367 NE ARG A 89 11.126 6.788 -10.038 1.00 73.11 N ATOM 368 CZ ARG A 89 9.804 6.692 -10.150 1.00 24.14 C ATOM 369 NH1 ARG A 89 9.117 5.915 -9.316 1.00 13.34 N ATOM 370 NH2 ARG A 89 9.172 7.393 -11.085 1.00 71.42 N ATOM 0 H ARG A 89 12.865 2.125 -9.100 1.00 61.45 H new ATOM 0 HA ARG A 89 14.976 3.608 -10.220 1.00 74.11 H new ATOM 0 HB2 ARG A 89 13.196 4.060 -7.816 1.00 1.33 H new ATOM 0 HB3 ARG A 89 14.395 5.230 -8.330 1.00 1.33 H new ATOM 0 HG2 ARG A 89 13.298 5.386 -10.538 1.00 62.32 H new ATOM 0 HG3 ARG A 89 12.098 4.216 -10.025 1.00 62.32 H new ATOM 0 HD2 ARG A 89 11.314 5.700 -8.260 1.00 52.40 H new ATOM 0 HD3 ARG A 89 12.617 6.831 -8.570 1.00 52.40 H new ATOM 0 HE ARG A 89 11.606 7.389 -10.708 1.00 73.11 H new ATOM 0 HH11 ARG A 89 9.604 5.391 -8.589 1.00 13.34 H new ATOM 0 HH12 ARG A 89 8.103 5.843 -9.404 1.00 13.34 H new ATOM 0 HH21 ARG A 89 9.700 8.000 -11.712 1.00 71.42 H new ATOM 0 HH22 ARG A 89 8.158 7.324 -11.176 1.00 71.42 H new ATOM 384 N ASN A 90 15.509 2.358 -7.230 1.00 42.13 N ATOM 385 CA ASN A 90 16.560 2.038 -6.273 1.00 42.12 C ATOM 386 C ASN A 90 17.496 1.000 -6.821 1.00 33.33 C ATOM 387 O ASN A 90 18.687 1.003 -6.527 1.00 13.31 O ATOM 388 CB ASN A 90 15.998 1.559 -4.940 1.00 35.03 C ATOM 389 CG ASN A 90 15.446 2.665 -4.078 1.00 73.12 C ATOM 390 OD1 ASN A 90 16.182 3.311 -3.330 1.00 3.21 O ATOM 391 ND2 ASN A 90 14.170 2.864 -4.122 1.00 22.15 N ATOM 0 H ASN A 90 14.586 2.000 -6.984 1.00 42.13 H new ATOM 0 HA ASN A 90 17.109 2.963 -6.100 1.00 42.12 H new ATOM 0 HB2 ASN A 90 15.209 0.831 -5.130 1.00 35.03 H new ATOM 0 HB3 ASN A 90 16.784 1.041 -4.390 1.00 35.03 H new ATOM 0 HD21 ASN A 90 13.744 3.573 -3.526 1.00 22.15 H new ATOM 0 HD22 ASN A 90 13.589 2.312 -4.753 1.00 22.15 H new ATOM 398 N GLY A 91 16.957 0.126 -7.627 1.00 1.41 N ATOM 399 CA GLY A 91 17.738 -0.924 -8.199 1.00 70.41 C ATOM 400 C GLY A 91 17.586 -2.198 -7.419 1.00 44.33 C ATOM 401 O GLY A 91 18.381 -3.114 -7.561 1.00 72.13 O ATOM 0 H GLY A 91 15.974 0.125 -7.900 1.00 1.41 H new ATOM 0 HA2 GLY A 91 17.431 -1.088 -9.232 1.00 70.41 H new ATOM 0 HA3 GLY A 91 18.787 -0.630 -8.221 1.00 70.41 H new ATOM 405 N HIS A 92 16.545 -2.259 -6.581 1.00 23.54 N ATOM 406 CA HIS A 92 16.258 -3.467 -5.801 1.00 11.53 C ATOM 407 C HIS A 92 15.705 -4.475 -6.752 1.00 40.23 C ATOM 408 O HIS A 92 15.973 -5.685 -6.661 1.00 2.02 O ATOM 409 CB HIS A 92 15.145 -3.260 -4.748 1.00 5.32 C ATOM 410 CG HIS A 92 15.309 -2.153 -3.768 1.00 3.22 C ATOM 411 ND1 HIS A 92 16.355 -2.027 -2.904 1.00 15.44 N ATOM 412 CD2 HIS A 92 14.487 -1.124 -3.503 1.00 64.54 C ATOM 413 CE1 HIS A 92 16.137 -0.953 -2.156 1.00 12.45 C ATOM 414 NE2 HIS A 92 15.018 -0.367 -2.480 1.00 73.03 N ATOM 0 H HIS A 92 15.891 -1.491 -6.426 1.00 23.54 H new ATOM 0 HA HIS A 92 17.180 -3.758 -5.298 1.00 11.53 H new ATOM 0 HB2 HIS A 92 14.207 -3.099 -5.280 1.00 5.32 H new ATOM 0 HB3 HIS A 92 15.038 -4.189 -4.188 1.00 5.32 H new ATOM 0 HD2 HIS A 92 13.556 -0.921 -4.012 1.00 64.54 H new ATOM 0 HE1 HIS A 92 16.802 -0.608 -1.378 1.00 12.45 H new ATOM 0 HE2 HIS A 92 14.619 0.475 -2.064 1.00 73.03 H new ATOM 422 N ASN A 93 14.916 -3.935 -7.681 1.00 31.51 N ATOM 423 CA ASN A 93 14.147 -4.686 -8.647 1.00 4.12 C ATOM 424 C ASN A 93 13.023 -5.392 -7.937 1.00 61.22 C ATOM 425 O ASN A 93 12.882 -5.276 -6.718 1.00 51.43 O ATOM 426 CB ASN A 93 15.005 -5.645 -9.497 1.00 43.25 C ATOM 427 CG ASN A 93 16.005 -4.900 -10.349 1.00 4.23 C ATOM 428 OD1 ASN A 93 15.754 -3.771 -10.771 1.00 12.31 O ATOM 429 ND2 ASN A 93 17.140 -5.498 -10.587 1.00 53.33 N ATOM 0 H ASN A 93 14.797 -2.926 -7.777 1.00 31.51 H new ATOM 0 HA ASN A 93 13.728 -3.985 -9.369 1.00 4.12 H new ATOM 0 HB2 ASN A 93 15.532 -6.339 -8.842 1.00 43.25 H new ATOM 0 HB3 ASN A 93 14.356 -6.242 -10.137 1.00 43.25 H new ATOM 0 HD21 ASN A 93 17.857 -5.029 -11.140 1.00 53.33 H new ATOM 0 HD22 ASN A 93 17.310 -6.434 -10.220 1.00 53.33 H new ATOM 436 N VAL A 94 12.204 -6.068 -8.654 1.00 53.02 N ATOM 437 CA VAL A 94 11.077 -6.685 -8.034 1.00 54.55 C ATOM 438 C VAL A 94 11.245 -8.201 -8.065 1.00 30.13 C ATOM 439 O VAL A 94 11.833 -8.773 -7.150 1.00 61.34 O ATOM 440 CB VAL A 94 9.756 -6.214 -8.703 1.00 1.41 C ATOM 441 CG1 VAL A 94 8.538 -6.705 -7.965 1.00 24.11 C ATOM 442 CG2 VAL A 94 9.729 -4.705 -8.809 1.00 55.35 C ATOM 0 H VAL A 94 12.285 -6.211 -9.661 1.00 53.02 H new ATOM 0 HA VAL A 94 11.018 -6.380 -6.989 1.00 54.55 H new ATOM 0 HB VAL A 94 9.728 -6.647 -9.703 1.00 1.41 H new ATOM 0 HG11 VAL A 94 7.639 -6.351 -8.470 1.00 24.11 H new ATOM 0 HG12 VAL A 94 8.538 -7.795 -7.947 1.00 24.11 H new ATOM 0 HG13 VAL A 94 8.554 -6.325 -6.943 1.00 24.11 H new ATOM 0 HG21 VAL A 94 8.798 -4.390 -9.280 1.00 55.35 H new ATOM 0 HG22 VAL A 94 9.798 -4.269 -7.812 1.00 55.35 H new ATOM 0 HG23 VAL A 94 10.572 -4.367 -9.412 1.00 55.35 H new ATOM 452 N SER A 95 10.796 -8.815 -9.134 1.00 70.41 N ATOM 453 CA SER A 95 10.912 -10.243 -9.417 1.00 61.11 C ATOM 454 C SER A 95 10.341 -10.433 -10.796 1.00 62.13 C ATOM 455 O SER A 95 9.110 -10.293 -10.980 1.00 12.12 O ATOM 456 CB SER A 95 10.119 -11.145 -8.416 1.00 4.34 C ATOM 457 OG SER A 95 10.611 -11.063 -7.082 1.00 60.10 O ATOM 0 H SER A 95 10.311 -8.311 -9.877 1.00 70.41 H new ATOM 0 HA SER A 95 11.957 -10.540 -9.328 1.00 61.11 H new ATOM 0 HB2 SER A 95 9.068 -10.855 -8.428 1.00 4.34 H new ATOM 0 HB3 SER A 95 10.168 -12.181 -8.752 1.00 4.34 H new ATOM 0 HG SER A 95 11.370 -10.444 -7.051 1.00 60.10 H new ATOM 463 N THR A 96 11.207 -10.685 -11.767 1.00 43.22 N ATOM 464 CA THR A 96 10.813 -10.840 -13.149 1.00 42.13 C ATOM 465 C THR A 96 9.920 -12.062 -13.377 1.00 52.11 C ATOM 466 O THR A 96 10.380 -13.142 -13.741 1.00 20.14 O ATOM 467 CB THR A 96 12.038 -10.818 -14.078 1.00 31.12 C ATOM 468 OG1 THR A 96 13.154 -11.481 -13.428 1.00 53.10 O ATOM 469 CG2 THR A 96 12.419 -9.390 -14.420 1.00 31.43 C ATOM 0 H THR A 96 12.210 -10.787 -11.611 1.00 43.22 H new ATOM 0 HA THR A 96 10.195 -9.980 -13.407 1.00 42.13 H new ATOM 0 HB THR A 96 11.789 -11.343 -15.000 1.00 31.12 H new ATOM 0 HG1 THR A 96 13.933 -11.468 -14.022 1.00 53.10 H new ATOM 0 HG21 THR A 96 13.288 -9.393 -15.078 1.00 31.43 H new ATOM 0 HG22 THR A 96 11.584 -8.901 -14.923 1.00 31.43 H new ATOM 0 HG23 THR A 96 12.659 -8.848 -13.505 1.00 31.43 H new ATOM 477 N ARG A 97 8.648 -11.841 -13.088 1.00 65.21 N ATOM 478 CA ARG A 97 7.530 -12.793 -13.108 1.00 5.22 C ATOM 479 C ARG A 97 6.274 -11.961 -12.929 1.00 45.40 C ATOM 480 O ARG A 97 5.232 -12.224 -13.514 1.00 60.12 O ATOM 481 CB ARG A 97 7.565 -13.781 -11.898 1.00 63.34 C ATOM 482 CG ARG A 97 8.704 -14.786 -11.851 1.00 44.14 C ATOM 483 CD ARG A 97 8.642 -15.755 -13.013 1.00 63.03 C ATOM 484 NE ARG A 97 9.743 -16.727 -12.989 1.00 73.14 N ATOM 485 CZ ARG A 97 9.720 -17.901 -13.624 1.00 4.22 C ATOM 486 NH1 ARG A 97 8.650 -18.252 -14.317 1.00 64.01 N ATOM 487 NH2 ARG A 97 10.760 -18.722 -13.555 1.00 30.23 N ATOM 0 H ARG A 97 8.336 -10.911 -12.808 1.00 65.21 H new ATOM 0 HA ARG A 97 7.575 -13.369 -14.032 1.00 5.22 H new ATOM 0 HB2 ARG A 97 7.598 -13.191 -10.982 1.00 63.34 H new ATOM 0 HB3 ARG A 97 6.626 -14.335 -11.887 1.00 63.34 H new ATOM 0 HG2 ARG A 97 9.657 -14.257 -11.868 1.00 44.14 H new ATOM 0 HG3 ARG A 97 8.663 -15.339 -10.913 1.00 44.14 H new ATOM 0 HD2 ARG A 97 7.691 -16.287 -12.989 1.00 63.03 H new ATOM 0 HD3 ARG A 97 8.673 -15.198 -13.949 1.00 63.03 H new ATOM 0 HE ARG A 97 10.578 -16.490 -12.453 1.00 73.14 H new ATOM 0 HH11 ARG A 97 7.846 -17.626 -14.365 1.00 64.01 H new ATOM 0 HH12 ARG A 97 8.629 -19.148 -14.803 1.00 64.01 H new ATOM 0 HH21 ARG A 97 11.584 -18.458 -13.014 1.00 30.23 H new ATOM 0 HH22 ARG A 97 10.736 -19.618 -14.043 1.00 30.23 H new ATOM 501 N GLY A 98 6.413 -10.923 -12.113 1.00 44.52 N ATOM 502 CA GLY A 98 5.299 -10.083 -11.763 1.00 22.54 C ATOM 503 C GLY A 98 4.935 -10.303 -10.317 1.00 24.25 C ATOM 504 O GLY A 98 3.801 -10.121 -9.909 1.00 20.12 O ATOM 0 H GLY A 98 7.297 -10.650 -11.684 1.00 44.52 H new ATOM 0 HA2 GLY A 98 5.553 -9.036 -11.929 1.00 22.54 H new ATOM 0 HA3 GLY A 98 4.445 -10.309 -12.402 1.00 22.54 H new ATOM 508 N ARG A 99 5.923 -10.694 -9.549 1.00 53.40 N ATOM 509 CA ARG A 99 5.750 -11.030 -8.159 1.00 55.43 C ATOM 510 C ARG A 99 6.394 -9.917 -7.359 1.00 33.21 C ATOM 511 O ARG A 99 7.556 -9.623 -7.563 1.00 24.03 O ATOM 512 CB ARG A 99 6.479 -12.369 -7.917 1.00 20.51 C ATOM 513 CG ARG A 99 6.117 -13.160 -6.658 1.00 3.22 C ATOM 514 CD ARG A 99 6.487 -12.497 -5.345 1.00 53.42 C ATOM 515 NE ARG A 99 6.260 -13.415 -4.222 1.00 31.51 N ATOM 516 CZ ARG A 99 5.971 -13.061 -2.962 1.00 52.30 C ATOM 517 NH1 ARG A 99 5.698 -11.799 -2.665 1.00 44.21 N ATOM 518 NH2 ARG A 99 5.916 -13.989 -2.010 1.00 64.11 N ATOM 0 H ARG A 99 6.884 -10.789 -9.878 1.00 53.40 H new ATOM 0 HA ARG A 99 4.704 -11.134 -7.871 1.00 55.43 H new ATOM 0 HB2 ARG A 99 6.297 -13.010 -8.779 1.00 20.51 H new ATOM 0 HB3 ARG A 99 7.550 -12.167 -7.890 1.00 20.51 H new ATOM 0 HG2 ARG A 99 5.043 -13.345 -6.662 1.00 3.22 H new ATOM 0 HG3 ARG A 99 6.608 -14.132 -6.706 1.00 3.22 H new ATOM 0 HD2 ARG A 99 7.533 -12.192 -5.367 1.00 53.42 H new ATOM 0 HD3 ARG A 99 5.894 -11.592 -5.208 1.00 53.42 H new ATOM 0 HE ARG A 99 6.328 -14.414 -4.419 1.00 31.51 H new ATOM 0 HH11 ARG A 99 5.707 -11.089 -3.398 1.00 44.21 H new ATOM 0 HH12 ARG A 99 5.479 -11.537 -1.704 1.00 44.21 H new ATOM 0 HH21 ARG A 99 6.094 -14.967 -2.240 1.00 64.11 H new ATOM 0 HH22 ARG A 99 5.696 -13.723 -1.050 1.00 64.11 H new ATOM 532 N ILE A 100 5.655 -9.292 -6.492 1.00 43.22 N ATOM 533 CA ILE A 100 6.190 -8.204 -5.711 1.00 14.41 C ATOM 534 C ILE A 100 6.524 -8.702 -4.307 1.00 62.04 C ATOM 535 O ILE A 100 5.650 -9.228 -3.624 1.00 21.23 O ATOM 536 CB ILE A 100 5.179 -7.032 -5.600 1.00 41.11 C ATOM 537 CG1 ILE A 100 4.647 -6.647 -6.988 1.00 22.14 C ATOM 538 CG2 ILE A 100 5.862 -5.829 -4.947 1.00 31.42 C ATOM 539 CD1 ILE A 100 3.578 -5.573 -6.962 1.00 21.15 C ATOM 0 H ILE A 100 4.677 -9.513 -6.303 1.00 43.22 H new ATOM 0 HA ILE A 100 7.087 -7.841 -6.213 1.00 14.41 H new ATOM 0 HB ILE A 100 4.336 -7.348 -4.985 1.00 41.11 H new ATOM 0 HG12 ILE A 100 5.479 -6.302 -7.602 1.00 22.14 H new ATOM 0 HG13 ILE A 100 4.242 -7.537 -7.470 1.00 22.14 H new ATOM 0 HG21 ILE A 100 5.152 -5.006 -4.869 1.00 31.42 H new ATOM 0 HG22 ILE A 100 6.209 -6.104 -3.951 1.00 31.42 H new ATOM 0 HG23 ILE A 100 6.712 -5.519 -5.555 1.00 31.42 H new ATOM 0 HD11 ILE A 100 3.254 -5.357 -7.980 1.00 21.15 H new ATOM 0 HD12 ILE A 100 2.727 -5.921 -6.377 1.00 21.15 H new ATOM 0 HD13 ILE A 100 3.983 -4.667 -6.510 1.00 21.15 H new ATOM 551 N PRO A 101 7.795 -8.613 -3.878 1.00 12.42 N ATOM 552 CA PRO A 101 8.199 -8.995 -2.522 1.00 52.41 C ATOM 553 C PRO A 101 7.606 -8.066 -1.473 1.00 32.02 C ATOM 554 O PRO A 101 7.800 -6.852 -1.540 1.00 52.20 O ATOM 555 CB PRO A 101 9.735 -8.849 -2.540 1.00 24.13 C ATOM 556 CG PRO A 101 10.110 -8.782 -3.979 1.00 45.50 C ATOM 557 CD PRO A 101 8.946 -8.156 -4.676 1.00 11.25 C ATOM 0 HA PRO A 101 7.856 -9.997 -2.265 1.00 52.41 H new ATOM 0 HB2 PRO A 101 10.050 -7.950 -2.010 1.00 24.13 H new ATOM 0 HB3 PRO A 101 10.216 -9.695 -2.048 1.00 24.13 H new ATOM 0 HG2 PRO A 101 11.014 -8.190 -4.120 1.00 45.50 H new ATOM 0 HG3 PRO A 101 10.315 -9.776 -4.376 1.00 45.50 H new ATOM 0 HD2 PRO A 101 9.021 -7.069 -4.690 1.00 11.25 H new ATOM 0 HD3 PRO A 101 8.873 -8.483 -5.713 1.00 11.25 H new ATOM 565 N ALA A 102 6.886 -8.637 -0.503 1.00 24.31 N ATOM 566 CA ALA A 102 6.314 -7.872 0.617 1.00 60.42 C ATOM 567 C ALA A 102 7.424 -7.212 1.403 1.00 21.30 C ATOM 568 O ALA A 102 7.236 -6.172 2.008 1.00 13.51 O ATOM 569 CB ALA A 102 5.484 -8.758 1.528 1.00 60.33 C ATOM 0 H ALA A 102 6.682 -9.636 -0.468 1.00 24.31 H new ATOM 0 HA ALA A 102 5.654 -7.108 0.205 1.00 60.42 H new ATOM 0 HB1 ALA A 102 5.077 -8.161 2.344 1.00 60.33 H new ATOM 0 HB2 ALA A 102 4.666 -9.200 0.959 1.00 60.33 H new ATOM 0 HB3 ALA A 102 6.112 -9.550 1.936 1.00 60.33 H new ATOM 575 N ASP A 103 8.582 -7.836 1.363 1.00 13.32 N ATOM 576 CA ASP A 103 9.804 -7.310 1.953 1.00 74.41 C ATOM 577 C ASP A 103 10.138 -5.959 1.311 1.00 43.14 C ATOM 578 O ASP A 103 10.433 -4.962 1.996 1.00 34.21 O ATOM 579 CB ASP A 103 10.933 -8.307 1.698 1.00 2.32 C ATOM 580 CG ASP A 103 12.256 -7.883 2.275 1.00 52.54 C ATOM 581 OD1 ASP A 103 13.069 -7.294 1.546 1.00 34.03 O ATOM 582 OD2 ASP A 103 12.518 -8.171 3.468 1.00 23.22 O ATOM 0 H ASP A 103 8.707 -8.742 0.911 1.00 13.32 H new ATOM 0 HA ASP A 103 9.677 -7.166 3.026 1.00 74.41 H new ATOM 0 HB2 ASP A 103 10.655 -9.273 2.120 1.00 2.32 H new ATOM 0 HB3 ASP A 103 11.044 -8.449 0.623 1.00 2.32 H new ATOM 587 N VAL A 104 10.026 -5.921 -0.008 1.00 43.22 N ATOM 588 CA VAL A 104 10.267 -4.698 -0.766 1.00 33.24 C ATOM 589 C VAL A 104 9.132 -3.700 -0.535 1.00 45.21 C ATOM 590 O VAL A 104 9.351 -2.502 -0.450 1.00 14.42 O ATOM 591 CB VAL A 104 10.482 -5.002 -2.290 1.00 61.12 C ATOM 592 CG1 VAL A 104 10.292 -3.761 -3.154 1.00 31.34 C ATOM 593 CG2 VAL A 104 11.889 -5.553 -2.505 1.00 3.20 C ATOM 0 H VAL A 104 9.769 -6.726 -0.580 1.00 43.22 H new ATOM 0 HA VAL A 104 11.190 -4.244 -0.406 1.00 33.24 H new ATOM 0 HB VAL A 104 9.733 -5.736 -2.589 1.00 61.12 H new ATOM 0 HG11 VAL A 104 10.451 -4.019 -4.201 1.00 31.34 H new ATOM 0 HG12 VAL A 104 9.280 -3.379 -3.024 1.00 31.34 H new ATOM 0 HG13 VAL A 104 11.010 -2.997 -2.856 1.00 31.34 H new ATOM 0 HG21 VAL A 104 12.039 -5.764 -3.564 1.00 3.20 H new ATOM 0 HG22 VAL A 104 12.622 -4.817 -2.174 1.00 3.20 H new ATOM 0 HG23 VAL A 104 12.012 -6.471 -1.931 1.00 3.20 H new ATOM 603 N ILE A 105 7.937 -4.222 -0.382 1.00 22.15 N ATOM 604 CA ILE A 105 6.762 -3.412 -0.106 1.00 1.31 C ATOM 605 C ILE A 105 6.890 -2.724 1.266 1.00 72.22 C ATOM 606 O ILE A 105 6.622 -1.535 1.400 1.00 51.31 O ATOM 607 CB ILE A 105 5.477 -4.271 -0.162 1.00 5.43 C ATOM 608 CG1 ILE A 105 5.332 -4.896 -1.553 1.00 5.44 C ATOM 609 CG2 ILE A 105 4.253 -3.447 0.193 1.00 60.12 C ATOM 610 CD1 ILE A 105 4.113 -5.788 -1.725 1.00 2.22 C ATOM 0 H ILE A 105 7.747 -5.222 -0.445 1.00 22.15 H new ATOM 0 HA ILE A 105 6.692 -2.642 -0.874 1.00 1.31 H new ATOM 0 HB ILE A 105 5.558 -5.069 0.576 1.00 5.43 H new ATOM 0 HG12 ILE A 105 5.288 -4.097 -2.293 1.00 5.44 H new ATOM 0 HG13 ILE A 105 6.226 -5.481 -1.769 1.00 5.44 H new ATOM 0 HG21 ILE A 105 3.364 -4.076 0.145 1.00 60.12 H new ATOM 0 HG22 ILE A 105 4.362 -3.049 1.202 1.00 60.12 H new ATOM 0 HG23 ILE A 105 4.152 -2.623 -0.513 1.00 60.12 H new ATOM 0 HD11 ILE A 105 4.093 -6.186 -2.740 1.00 2.22 H new ATOM 0 HD12 ILE A 105 4.162 -6.612 -1.013 1.00 2.22 H new ATOM 0 HD13 ILE A 105 3.209 -5.207 -1.545 1.00 2.22 H new ATOM 622 N ASP A 106 7.338 -3.467 2.259 1.00 62.13 N ATOM 623 CA ASP A 106 7.552 -2.928 3.607 1.00 34.01 C ATOM 624 C ASP A 106 8.647 -1.881 3.570 1.00 25.03 C ATOM 625 O ASP A 106 8.551 -0.823 4.218 1.00 40.24 O ATOM 626 CB ASP A 106 7.908 -4.054 4.585 1.00 30.52 C ATOM 627 CG ASP A 106 8.272 -3.546 5.961 1.00 63.21 C ATOM 628 OD1 ASP A 106 9.460 -3.599 6.332 1.00 44.13 O ATOM 629 OD2 ASP A 106 7.383 -3.070 6.693 1.00 62.42 O ATOM 0 H ASP A 106 7.566 -4.457 2.165 1.00 62.13 H new ATOM 0 HA ASP A 106 6.631 -2.460 3.955 1.00 34.01 H new ATOM 0 HB2 ASP A 106 7.063 -4.737 4.668 1.00 30.52 H new ATOM 0 HB3 ASP A 106 8.743 -4.627 4.182 1.00 30.52 H new ATOM 634 N ALA A 107 9.680 -2.165 2.795 1.00 61.34 N ATOM 635 CA ALA A 107 10.748 -1.211 2.566 1.00 3.23 C ATOM 636 C ALA A 107 10.186 0.055 1.918 1.00 22.22 C ATOM 637 O ALA A 107 10.465 1.148 2.362 1.00 35.41 O ATOM 638 CB ALA A 107 11.817 -1.832 1.695 1.00 22.43 C ATOM 0 H ALA A 107 9.800 -3.055 2.312 1.00 61.34 H new ATOM 0 HA ALA A 107 11.198 -0.938 3.520 1.00 3.23 H new ATOM 0 HB1 ALA A 107 12.615 -1.109 1.528 1.00 22.43 H new ATOM 0 HB2 ALA A 107 12.224 -2.713 2.191 1.00 22.43 H new ATOM 0 HB3 ALA A 107 11.384 -2.122 0.738 1.00 22.43 H new ATOM 644 N TYR A 108 9.364 -0.130 0.896 1.00 2.54 N ATOM 645 CA TYR A 108 8.696 0.954 0.171 1.00 60.11 C ATOM 646 C TYR A 108 7.880 1.827 1.110 1.00 62.45 C ATOM 647 O TYR A 108 8.045 3.041 1.133 1.00 62.10 O ATOM 648 CB TYR A 108 7.797 0.353 -0.925 1.00 52.14 C ATOM 649 CG TYR A 108 6.878 1.325 -1.644 1.00 1.10 C ATOM 650 CD1 TYR A 108 5.544 1.450 -1.273 1.00 74.34 C ATOM 651 CD2 TYR A 108 7.330 2.090 -2.695 1.00 1.42 C ATOM 652 CE1 TYR A 108 4.697 2.308 -1.934 1.00 52.33 C ATOM 653 CE2 TYR A 108 6.492 2.958 -3.363 1.00 23.03 C ATOM 654 CZ TYR A 108 5.175 3.060 -2.979 1.00 10.31 C ATOM 655 OH TYR A 108 4.327 3.916 -3.644 1.00 31.03 O ATOM 0 H TYR A 108 9.134 -1.056 0.535 1.00 2.54 H new ATOM 0 HA TYR A 108 9.455 1.588 -0.287 1.00 60.11 H new ATOM 0 HB2 TYR A 108 8.435 -0.128 -1.666 1.00 52.14 H new ATOM 0 HB3 TYR A 108 7.185 -0.429 -0.476 1.00 52.14 H new ATOM 0 HD1 TYR A 108 5.166 0.862 -0.450 1.00 74.34 H new ATOM 0 HD2 TYR A 108 8.362 2.009 -3.003 1.00 1.42 H new ATOM 0 HE1 TYR A 108 3.663 2.390 -1.633 1.00 52.33 H new ATOM 0 HE2 TYR A 108 6.867 3.554 -4.182 1.00 23.03 H new ATOM 0 HH TYR A 108 4.819 4.376 -4.356 1.00 31.03 H new ATOM 665 N HIS A 109 7.021 1.197 1.886 1.00 61.52 N ATOM 666 CA HIS A 109 6.155 1.899 2.823 1.00 2.12 C ATOM 667 C HIS A 109 6.938 2.627 3.910 1.00 44.33 C ATOM 668 O HIS A 109 6.536 3.703 4.354 1.00 42.13 O ATOM 669 CB HIS A 109 5.102 0.949 3.432 1.00 43.35 C ATOM 670 CG HIS A 109 3.938 0.648 2.519 1.00 10.41 C ATOM 671 ND1 HIS A 109 3.869 -0.135 1.422 1.00 61.45 N flip ATOM 672 CD2 HIS A 109 2.666 1.158 2.692 1.00 51.31 C flip ATOM 673 CE1 HIS A 109 2.573 -0.112 0.917 1.00 14.01 C flip ATOM 674 NE2 HIS A 109 1.891 0.676 1.717 1.00 74.33 N flip ATOM 0 H HIS A 109 6.901 0.184 1.888 1.00 61.52 H new ATOM 0 HA HIS A 109 5.630 2.664 2.251 1.00 2.12 H new ATOM 0 HB2 HIS A 109 5.588 0.012 3.703 1.00 43.35 H new ATOM 0 HB3 HIS A 109 4.722 1.389 4.354 1.00 43.35 H new ATOM 0 HD1 HIS A 109 4.647 -0.662 1.025 1.00 61.45 H new ATOM 0 HD2 HIS A 109 2.353 1.829 3.478 1.00 51.31 H new ATOM 0 HE1 HIS A 109 2.204 -0.634 0.047 1.00 14.01 H new ATOM 682 N ALA A 110 8.052 2.058 4.326 1.00 13.24 N ATOM 683 CA ALA A 110 8.856 2.677 5.360 1.00 34.15 C ATOM 684 C ALA A 110 9.892 3.654 4.803 1.00 0.13 C ATOM 685 O ALA A 110 10.463 4.432 5.552 1.00 73.41 O ATOM 686 CB ALA A 110 9.536 1.624 6.209 1.00 64.52 C ATOM 0 H ALA A 110 8.418 1.176 3.968 1.00 13.24 H new ATOM 0 HA ALA A 110 8.171 3.256 5.979 1.00 34.15 H new ATOM 0 HB1 ALA A 110 10.135 2.109 6.980 1.00 64.52 H new ATOM 0 HB2 ALA A 110 8.782 0.993 6.679 1.00 64.52 H new ATOM 0 HB3 ALA A 110 10.181 1.011 5.580 1.00 64.52 H new ATOM 692 N ALA A 111 10.145 3.609 3.515 1.00 21.25 N ATOM 693 CA ALA A 111 11.156 4.466 2.917 1.00 5.20 C ATOM 694 C ALA A 111 10.654 5.841 2.569 1.00 22.53 C ATOM 695 O ALA A 111 9.543 6.012 2.035 1.00 1.23 O ATOM 696 CB ALA A 111 11.762 3.833 1.688 1.00 22.13 C ATOM 0 H ALA A 111 9.668 2.991 2.858 1.00 21.25 H new ATOM 0 HA ALA A 111 11.918 4.581 3.688 1.00 5.20 H new ATOM 0 HB1 ALA A 111 12.513 4.501 1.267 1.00 22.13 H new ATOM 0 HB2 ALA A 111 12.229 2.886 1.959 1.00 22.13 H new ATOM 0 HB3 ALA A 111 10.981 3.654 0.949 1.00 22.13 H new ATOM 702 N ASP A 112 11.476 6.804 2.866 1.00 52.43 N ATOM 703 CA ASP A 112 11.262 8.169 2.498 1.00 11.12 C ATOM 704 C ASP A 112 12.611 8.755 2.138 1.00 35.31 C ATOM 705 O ASP A 112 12.826 9.074 0.969 1.00 74.02 O ATOM 706 CB ASP A 112 10.537 8.987 3.593 1.00 70.20 C ATOM 707 CG ASP A 112 11.330 9.237 4.860 1.00 62.12 C ATOM 708 OD1 ASP A 112 11.714 8.286 5.551 1.00 12.43 O ATOM 709 OD2 ASP A 112 11.504 10.413 5.245 1.00 23.33 O ATOM 710 OXT ASP A 112 13.530 8.742 2.981 1.00 38.64 O ATOM 0 H ASP A 112 12.340 6.655 3.387 1.00 52.43 H new ATOM 0 HA ASP A 112 10.589 8.215 1.642 1.00 11.12 H new ATOM 0 HB2 ASP A 112 10.249 9.950 3.171 1.00 70.20 H new ATOM 0 HB3 ASP A 112 9.616 8.467 3.859 1.00 70.20 H new TER 715 ASP A 112