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= 0.466 K(o=0.47,f=-4.6!) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= 0.354 X(o=0.35,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.24) 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 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.43 K(o=-0.43,f=0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 2.444 -5.529 -32.472 1.00 11.00 N ATOM 2 CA MET A 65 1.067 -5.585 -31.982 1.00 43.05 C ATOM 3 C MET A 65 1.057 -5.806 -30.495 1.00 62.15 C ATOM 4 O MET A 65 2.124 -5.901 -29.873 1.00 34.50 O ATOM 5 CB MET A 65 0.269 -6.709 -32.650 1.00 74.51 C ATOM 6 CG MET A 65 -0.062 -6.494 -34.106 1.00 33.54 C ATOM 7 SD MET A 65 -1.027 -7.862 -34.770 1.00 14.10 S ATOM 8 CE MET A 65 -1.248 -7.328 -36.460 1.00 23.12 C ATOM 0 HA MET A 65 0.599 -4.632 -32.229 1.00 43.05 H new ATOM 0 HB2 MET A 65 0.834 -7.637 -32.557 1.00 74.51 H new ATOM 0 HB3 MET A 65 -0.662 -6.846 -32.100 1.00 74.51 H new ATOM 0 HG2 MET A 65 -0.619 -5.564 -34.220 1.00 33.54 H new ATOM 0 HG3 MET A 65 0.860 -6.386 -34.678 1.00 33.54 H new ATOM 0 HE1 MET A 65 -1.829 -8.073 -37.004 1.00 23.12 H new ATOM 0 HE2 MET A 65 -1.776 -6.374 -36.474 1.00 23.12 H new ATOM 0 HE3 MET A 65 -0.274 -7.211 -36.935 1.00 23.12 H new ATOM 18 N SER A 66 -0.151 -5.901 -29.944 1.00 22.12 N ATOM 19 CA SER A 66 -0.401 -6.161 -28.540 1.00 20.11 C ATOM 20 C SER A 66 -0.031 -4.969 -27.671 1.00 13.25 C ATOM 21 O SER A 66 1.145 -4.717 -27.378 1.00 12.15 O ATOM 22 CB SER A 66 0.288 -7.459 -28.066 1.00 3.33 C ATOM 23 OG SER A 66 -0.060 -7.795 -26.726 1.00 42.13 O ATOM 0 H SER A 66 -1.008 -5.794 -30.487 1.00 22.12 H new ATOM 0 HA SER A 66 -1.474 -6.314 -28.428 1.00 20.11 H new ATOM 0 HB2 SER A 66 0.010 -8.279 -28.728 1.00 3.33 H new ATOM 0 HB3 SER A 66 1.369 -7.342 -28.140 1.00 3.33 H new ATOM 0 HG SER A 66 0.396 -8.623 -26.467 1.00 42.13 H new ATOM 29 N GLY A 67 -1.035 -4.230 -27.291 1.00 45.14 N ATOM 30 CA GLY A 67 -0.852 -3.124 -26.415 1.00 40.44 C ATOM 31 C GLY A 67 -1.389 -3.491 -25.067 1.00 14.13 C ATOM 32 O GLY A 67 -1.649 -4.687 -24.803 1.00 35.41 O ATOM 0 H GLY A 67 -2.000 -4.383 -27.584 1.00 45.14 H new ATOM 0 HA2 GLY A 67 0.205 -2.868 -26.345 1.00 40.44 H new ATOM 0 HA3 GLY A 67 -1.368 -2.245 -26.802 1.00 40.44 H new ATOM 36 N SER A 68 -1.555 -2.547 -24.212 1.00 65.34 N ATOM 37 CA SER A 68 -2.120 -2.823 -22.937 1.00 73.03 C ATOM 38 C SER A 68 -3.630 -2.693 -23.011 1.00 11.13 C ATOM 39 O SER A 68 -4.179 -1.600 -22.841 1.00 22.23 O ATOM 40 CB SER A 68 -1.535 -1.908 -21.862 1.00 50.34 C ATOM 41 OG SER A 68 -0.123 -2.046 -21.795 1.00 14.53 O ATOM 0 H SER A 68 -1.307 -1.571 -24.372 1.00 65.34 H new ATOM 0 HA SER A 68 -1.870 -3.846 -22.655 1.00 73.03 H new ATOM 0 HB2 SER A 68 -1.794 -0.872 -22.080 1.00 50.34 H new ATOM 0 HB3 SER A 68 -1.975 -2.149 -20.894 1.00 50.34 H new ATOM 0 HG SER A 68 0.231 -1.451 -21.102 1.00 14.53 H new ATOM 47 N GLY A 69 -4.279 -3.789 -23.384 1.00 12.45 N ATOM 48 CA GLY A 69 -5.717 -3.834 -23.402 1.00 22.20 C ATOM 49 C GLY A 69 -6.196 -3.874 -21.992 1.00 41.33 C ATOM 50 O GLY A 69 -6.158 -4.925 -21.347 1.00 72.30 O ATOM 0 H GLY A 69 -3.823 -4.653 -23.676 1.00 12.45 H new ATOM 0 HA2 GLY A 69 -6.119 -2.961 -23.916 1.00 22.20 H new ATOM 0 HA3 GLY A 69 -6.064 -4.712 -23.947 1.00 22.20 H new ATOM 54 N ARG A 70 -6.597 -2.750 -21.494 1.00 62.03 N ATOM 55 CA ARG A 70 -6.901 -2.628 -20.109 1.00 45.42 C ATOM 56 C ARG A 70 -8.280 -2.060 -19.924 1.00 11.31 C ATOM 57 O ARG A 70 -8.678 -1.105 -20.607 1.00 53.30 O ATOM 58 CB ARG A 70 -5.848 -1.744 -19.452 1.00 3.12 C ATOM 59 CG ARG A 70 -5.899 -1.677 -17.936 1.00 71.40 C ATOM 60 CD ARG A 70 -4.771 -0.801 -17.419 1.00 43.40 C ATOM 61 NE ARG A 70 -3.454 -1.295 -17.868 1.00 53.11 N ATOM 62 CZ ARG A 70 -2.327 -0.573 -17.906 1.00 60.32 C ATOM 63 NH1 ARG A 70 -2.317 0.690 -17.472 1.00 21.54 N ATOM 64 NH2 ARG A 70 -1.206 -1.123 -18.382 1.00 23.40 N ATOM 0 H ARG A 70 -6.722 -1.894 -22.035 1.00 62.03 H new ATOM 0 HA ARG A 70 -6.886 -3.611 -19.637 1.00 45.42 H new ATOM 0 HB2 ARG A 70 -4.862 -2.102 -19.749 1.00 3.12 H new ATOM 0 HB3 ARG A 70 -5.951 -0.733 -19.846 1.00 3.12 H new ATOM 0 HG2 ARG A 70 -6.860 -1.276 -17.613 1.00 71.40 H new ATOM 0 HG3 ARG A 70 -5.815 -2.679 -17.516 1.00 71.40 H new ATOM 0 HD2 ARG A 70 -4.915 0.222 -17.766 1.00 43.40 H new ATOM 0 HD3 ARG A 70 -4.799 -0.775 -16.330 1.00 43.40 H new ATOM 0 HE ARG A 70 -3.398 -2.266 -18.174 1.00 53.11 H new ATOM 0 HH11 ARG A 70 -3.172 1.111 -17.108 1.00 21.54 H new ATOM 0 HH12 ARG A 70 -1.454 1.234 -17.504 1.00 21.54 H new ATOM 0 HH21 ARG A 70 -1.212 -2.088 -18.714 1.00 23.40 H new ATOM 0 HH22 ARG A 70 -0.344 -0.578 -18.414 1.00 23.40 H new ATOM 78 N GLY A 71 -9.004 -2.668 -19.048 1.00 32.13 N ATOM 79 CA GLY A 71 -10.314 -2.251 -18.706 1.00 23.11 C ATOM 80 C GLY A 71 -10.394 -2.163 -17.232 1.00 21.11 C ATOM 81 O GLY A 71 -11.044 -2.993 -16.588 1.00 2.24 O ATOM 0 H GLY A 71 -8.689 -3.493 -18.537 1.00 32.13 H new ATOM 0 HA2 GLY A 71 -10.537 -1.285 -19.158 1.00 23.11 H new ATOM 0 HA3 GLY A 71 -11.051 -2.958 -19.086 1.00 23.11 H new ATOM 85 N ARG A 72 -9.671 -1.191 -16.694 1.00 54.33 N ATOM 86 CA ARG A 72 -9.541 -0.944 -15.265 1.00 62.55 C ATOM 87 C ARG A 72 -8.701 -2.013 -14.581 1.00 53.34 C ATOM 88 O ARG A 72 -9.154 -3.140 -14.339 1.00 1.54 O ATOM 89 CB ARG A 72 -10.887 -0.743 -14.566 1.00 55.24 C ATOM 90 CG ARG A 72 -11.629 0.498 -15.010 1.00 65.44 C ATOM 91 CD ARG A 72 -12.950 0.616 -14.290 1.00 40.53 C ATOM 92 NE ARG A 72 -13.603 1.896 -14.548 1.00 54.34 N ATOM 93 CZ ARG A 72 -14.815 2.232 -14.118 1.00 5.13 C ATOM 94 NH1 ARG A 72 -15.568 1.340 -13.483 1.00 11.41 N ATOM 95 NH2 ARG A 72 -15.272 3.449 -14.338 1.00 11.42 N ATOM 0 H ARG A 72 -9.140 -0.529 -17.261 1.00 54.33 H new ATOM 0 HA ARG A 72 -9.008 0.002 -15.169 1.00 62.55 H new ATOM 0 HB2 ARG A 72 -11.515 -1.615 -14.750 1.00 55.24 H new ATOM 0 HB3 ARG A 72 -10.722 -0.690 -13.490 1.00 55.24 H new ATOM 0 HG2 ARG A 72 -11.021 1.381 -14.813 1.00 65.44 H new ATOM 0 HG3 ARG A 72 -11.798 0.461 -16.086 1.00 65.44 H new ATOM 0 HD2 ARG A 72 -13.607 -0.195 -14.603 1.00 40.53 H new ATOM 0 HD3 ARG A 72 -12.790 0.501 -13.218 1.00 40.53 H new ATOM 0 HE ARG A 72 -13.091 2.584 -15.100 1.00 54.34 H new ATOM 0 HH11 ARG A 72 -15.216 0.396 -13.325 1.00 11.41 H new ATOM 0 HH12 ARG A 72 -16.498 1.600 -13.154 1.00 11.41 H new ATOM 0 HH21 ARG A 72 -14.696 4.128 -14.836 1.00 11.42 H new ATOM 0 HH22 ARG A 72 -16.201 3.712 -14.010 1.00 11.42 H new ATOM 109 N GLY A 73 -7.486 -1.655 -14.288 1.00 52.33 N ATOM 110 CA GLY A 73 -6.550 -2.539 -13.672 1.00 41.02 C ATOM 111 C GLY A 73 -5.436 -1.734 -13.079 1.00 73.14 C ATOM 112 O GLY A 73 -5.105 -0.675 -13.628 1.00 50.24 O ATOM 0 H GLY A 73 -7.114 -0.724 -14.475 1.00 52.33 H new ATOM 0 HA2 GLY A 73 -7.042 -3.128 -12.898 1.00 41.02 H new ATOM 0 HA3 GLY A 73 -6.157 -3.242 -14.406 1.00 41.02 H new ATOM 116 N ALA A 74 -4.882 -2.217 -11.971 1.00 11.21 N ATOM 117 CA ALA A 74 -3.829 -1.543 -11.212 1.00 65.12 C ATOM 118 C ALA A 74 -4.411 -0.323 -10.569 1.00 45.50 C ATOM 119 O ALA A 74 -4.136 0.830 -10.936 1.00 11.40 O ATOM 120 CB ALA A 74 -2.587 -1.237 -12.030 1.00 72.42 C ATOM 0 H ALA A 74 -5.159 -3.111 -11.564 1.00 11.21 H new ATOM 0 HA ALA A 74 -3.472 -2.225 -10.441 1.00 65.12 H new ATOM 0 HB1 ALA A 74 -1.851 -0.737 -11.400 1.00 72.42 H new ATOM 0 HB2 ALA A 74 -2.166 -2.166 -12.414 1.00 72.42 H new ATOM 0 HB3 ALA A 74 -2.852 -0.587 -12.864 1.00 72.42 H new ATOM 126 N ILE A 75 -5.286 -0.611 -9.664 1.00 4.25 N ATOM 127 CA ILE A 75 -6.087 0.345 -8.964 1.00 1.02 C ATOM 128 C ILE A 75 -5.229 1.197 -8.059 1.00 1.40 C ATOM 129 O ILE A 75 -4.442 0.677 -7.258 1.00 62.11 O ATOM 130 CB ILE A 75 -7.138 -0.403 -8.136 1.00 34.15 C ATOM 131 CG1 ILE A 75 -7.933 -1.324 -9.057 1.00 22.55 C ATOM 132 CG2 ILE A 75 -8.075 0.579 -7.423 1.00 62.45 C ATOM 133 CD1 ILE A 75 -8.605 -2.456 -8.346 1.00 41.52 C ATOM 0 H ILE A 75 -5.474 -1.571 -9.375 1.00 4.25 H new ATOM 0 HA ILE A 75 -6.577 1.001 -9.684 1.00 1.02 H new ATOM 0 HB ILE A 75 -6.635 -0.995 -7.371 1.00 34.15 H new ATOM 0 HG12 ILE A 75 -8.688 -0.736 -9.580 1.00 22.55 H new ATOM 0 HG13 ILE A 75 -7.264 -1.730 -9.815 1.00 22.55 H new ATOM 0 HG21 ILE A 75 -8.811 0.023 -6.843 1.00 62.45 H new ATOM 0 HG22 ILE A 75 -7.495 1.217 -6.757 1.00 62.45 H new ATOM 0 HG23 ILE A 75 -8.586 1.196 -8.162 1.00 62.45 H new ATOM 0 HD11 ILE A 75 -9.150 -3.066 -9.067 1.00 41.52 H new ATOM 0 HD12 ILE A 75 -7.855 -3.068 -7.846 1.00 41.52 H new ATOM 0 HD13 ILE A 75 -9.301 -2.059 -7.607 1.00 41.52 H new ATOM 145 N ASP A 76 -5.394 2.484 -8.161 1.00 64.14 N ATOM 146 CA ASP A 76 -4.611 3.421 -7.384 1.00 54.21 C ATOM 147 C ASP A 76 -5.153 3.535 -5.986 1.00 4.04 C ATOM 148 O ASP A 76 -5.887 4.470 -5.648 1.00 30.35 O ATOM 149 CB ASP A 76 -4.521 4.793 -8.047 1.00 24.23 C ATOM 150 CG ASP A 76 -3.937 4.726 -9.424 1.00 2.05 C ATOM 151 OD1 ASP A 76 -4.712 4.661 -10.396 1.00 64.35 O ATOM 152 OD2 ASP A 76 -2.690 4.729 -9.562 1.00 51.04 O ATOM 0 H ASP A 76 -6.074 2.921 -8.783 1.00 64.14 H new ATOM 0 HA ASP A 76 -3.596 3.027 -7.334 1.00 54.21 H new ATOM 0 HB2 ASP A 76 -5.516 5.234 -8.099 1.00 24.23 H new ATOM 0 HB3 ASP A 76 -3.912 5.453 -7.429 1.00 24.23 H new ATOM 157 N ARG A 77 -4.839 2.537 -5.222 1.00 31.24 N ATOM 158 CA ARG A 77 -5.196 2.381 -3.833 1.00 24.53 C ATOM 159 C ARG A 77 -4.396 1.190 -3.366 1.00 62.24 C ATOM 160 O ARG A 77 -3.687 1.238 -2.369 1.00 64.22 O ATOM 161 CB ARG A 77 -6.713 2.125 -3.667 1.00 44.02 C ATOM 162 CG ARG A 77 -7.188 2.006 -2.218 1.00 2.23 C ATOM 163 CD ARG A 77 -6.880 3.267 -1.417 1.00 40.33 C ATOM 164 NE ARG A 77 -7.375 3.182 -0.038 1.00 33.11 N ATOM 165 CZ ARG A 77 -6.620 3.336 1.067 1.00 50.22 C ATOM 166 NH1 ARG A 77 -5.309 3.556 0.969 1.00 34.14 N ATOM 167 NH2 ARG A 77 -7.188 3.275 2.269 1.00 72.32 N ATOM 0 H ARG A 77 -4.289 1.752 -5.569 1.00 31.24 H new ATOM 0 HA ARG A 77 -4.981 3.279 -3.254 1.00 24.53 H new ATOM 0 HB2 ARG A 77 -7.259 2.936 -4.148 1.00 44.02 H new ATOM 0 HB3 ARG A 77 -6.973 1.208 -4.196 1.00 44.02 H new ATOM 0 HG2 ARG A 77 -8.261 1.818 -2.201 1.00 2.23 H new ATOM 0 HG3 ARG A 77 -6.707 1.149 -1.747 1.00 2.23 H new ATOM 0 HD2 ARG A 77 -5.803 3.434 -1.405 1.00 40.33 H new ATOM 0 HD3 ARG A 77 -7.330 4.128 -1.911 1.00 40.33 H new ATOM 0 HE ARG A 77 -8.368 2.991 0.094 1.00 33.11 H new ATOM 0 HH11 ARG A 77 -4.868 3.609 0.051 1.00 34.14 H new ATOM 0 HH12 ARG A 77 -4.747 3.671 1.812 1.00 34.14 H new ATOM 0 HH21 ARG A 77 -8.192 3.112 2.351 1.00 72.32 H new ATOM 0 HH22 ARG A 77 -6.620 3.391 3.108 1.00 72.32 H new ATOM 181 N GLU A 78 -4.476 0.137 -4.152 1.00 11.12 N ATOM 182 CA GLU A 78 -3.669 -1.026 -3.948 1.00 70.03 C ATOM 183 C GLU A 78 -2.547 -0.974 -4.974 1.00 11.13 C ATOM 184 O GLU A 78 -2.632 -1.574 -6.068 1.00 72.02 O ATOM 185 CB GLU A 78 -4.487 -2.321 -4.087 1.00 71.20 C ATOM 186 CG GLU A 78 -3.692 -3.603 -3.848 1.00 41.02 C ATOM 187 CD GLU A 78 -4.507 -4.839 -4.104 1.00 2.50 C ATOM 188 OE1 GLU A 78 -4.985 -5.465 -3.143 1.00 5.42 O ATOM 189 OE2 GLU A 78 -4.717 -5.192 -5.279 1.00 40.45 O ATOM 0 H GLU A 78 -5.108 0.073 -4.950 1.00 11.12 H new ATOM 0 HA GLU A 78 -3.268 -1.032 -2.934 1.00 70.03 H new ATOM 0 HB2 GLU A 78 -5.318 -2.288 -3.383 1.00 71.20 H new ATOM 0 HB3 GLU A 78 -4.918 -2.357 -5.087 1.00 71.20 H new ATOM 0 HG2 GLU A 78 -2.815 -3.609 -4.495 1.00 41.02 H new ATOM 0 HG3 GLU A 78 -3.330 -3.616 -2.820 1.00 41.02 H new ATOM 196 N GLN A 79 -1.565 -0.162 -4.685 1.00 22.50 N ATOM 197 CA GLN A 79 -0.455 -0.017 -5.560 1.00 3.41 C ATOM 198 C GLN A 79 0.519 -1.133 -5.408 1.00 62.13 C ATOM 199 O GLN A 79 0.853 -1.550 -4.302 1.00 3.24 O ATOM 200 CB GLN A 79 0.230 1.337 -5.427 1.00 14.02 C ATOM 201 CG GLN A 79 -0.274 2.370 -6.421 1.00 25.40 C ATOM 202 CD GLN A 79 -0.050 1.921 -7.869 1.00 43.04 C ATOM 203 OE1 GLN A 79 0.889 1.153 -8.164 1.00 45.41 O ATOM 204 NE2 GLN A 79 -0.860 2.408 -8.775 1.00 32.32 N ATOM 0 H GLN A 79 -1.521 0.409 -3.841 1.00 22.50 H new ATOM 0 HA GLN A 79 -0.860 -0.064 -6.571 1.00 3.41 H new ATOM 0 HB2 GLN A 79 0.080 1.714 -4.415 1.00 14.02 H new ATOM 0 HB3 GLN A 79 1.304 1.207 -5.562 1.00 14.02 H new ATOM 0 HG2 GLN A 79 -1.337 2.546 -6.255 1.00 25.40 H new ATOM 0 HG3 GLN A 79 0.237 3.318 -6.251 1.00 25.40 H new ATOM 0 HE21 GLN A 79 -1.617 3.033 -8.499 1.00 32.32 H new ATOM 0 HE22 GLN A 79 -0.734 2.162 -9.757 1.00 32.32 H new ATOM 213 N SER A 80 0.924 -1.629 -6.518 1.00 73.34 N ATOM 214 CA SER A 80 1.877 -2.670 -6.600 1.00 21.21 C ATOM 215 C SER A 80 2.848 -2.351 -7.724 1.00 54.33 C ATOM 216 O SER A 80 4.063 -2.525 -7.581 1.00 15.40 O ATOM 217 CB SER A 80 1.165 -4.012 -6.802 1.00 33.40 C ATOM 218 OG SER A 80 0.245 -3.957 -7.891 1.00 63.30 O ATOM 0 H SER A 80 0.588 -1.309 -7.427 1.00 73.34 H new ATOM 0 HA SER A 80 2.446 -2.750 -5.674 1.00 21.21 H new ATOM 0 HB2 SER A 80 1.903 -4.792 -6.987 1.00 33.40 H new ATOM 0 HB3 SER A 80 0.635 -4.285 -5.890 1.00 33.40 H new ATOM 0 HG SER A 80 -0.191 -4.828 -7.995 1.00 63.30 H new ATOM 224 N ALA A 81 2.305 -1.818 -8.827 1.00 2.10 N ATOM 225 CA ALA A 81 3.104 -1.407 -9.965 1.00 71.45 C ATOM 226 C ALA A 81 4.133 -0.373 -9.535 1.00 75.50 C ATOM 227 O ALA A 81 5.327 -0.545 -9.781 1.00 73.24 O ATOM 228 CB ALA A 81 2.214 -0.854 -11.069 1.00 33.35 C ATOM 0 H ALA A 81 1.304 -1.665 -8.945 1.00 2.10 H new ATOM 0 HA ALA A 81 3.630 -2.277 -10.357 1.00 71.45 H new ATOM 0 HB1 ALA A 81 2.830 -0.550 -11.915 1.00 33.35 H new ATOM 0 HB2 ALA A 81 1.511 -1.623 -11.389 1.00 33.35 H new ATOM 0 HB3 ALA A 81 1.662 0.008 -10.694 1.00 33.35 H new ATOM 234 N ALA A 82 3.669 0.651 -8.818 1.00 44.12 N ATOM 235 CA ALA A 82 4.533 1.728 -8.336 1.00 31.40 C ATOM 236 C ALA A 82 5.634 1.198 -7.427 1.00 40.22 C ATOM 237 O ALA A 82 6.752 1.688 -7.459 1.00 11.45 O ATOM 238 CB ALA A 82 3.718 2.789 -7.613 1.00 3.02 C ATOM 0 H ALA A 82 2.689 0.757 -8.556 1.00 44.12 H new ATOM 0 HA ALA A 82 5.006 2.181 -9.207 1.00 31.40 H new ATOM 0 HB1 ALA A 82 4.380 3.581 -7.263 1.00 3.02 H new ATOM 0 HB2 ALA A 82 2.980 3.209 -8.296 1.00 3.02 H new ATOM 0 HB3 ALA A 82 3.209 2.339 -6.761 1.00 3.02 H new ATOM 244 N ILE A 83 5.319 0.169 -6.656 1.00 74.10 N ATOM 245 CA ILE A 83 6.279 -0.422 -5.742 1.00 73.21 C ATOM 246 C ILE A 83 7.400 -1.106 -6.535 1.00 35.23 C ATOM 247 O ILE A 83 8.569 -0.983 -6.189 1.00 14.03 O ATOM 248 CB ILE A 83 5.603 -1.423 -4.756 1.00 70.30 C ATOM 249 CG1 ILE A 83 4.490 -0.713 -3.957 1.00 1.01 C ATOM 250 CG2 ILE A 83 6.636 -2.033 -3.803 1.00 1.35 C ATOM 251 CD1 ILE A 83 3.792 -1.584 -2.919 1.00 21.25 C ATOM 0 H ILE A 83 4.401 -0.275 -6.647 1.00 74.10 H new ATOM 0 HA ILE A 83 6.707 0.378 -5.138 1.00 73.21 H new ATOM 0 HB ILE A 83 5.159 -2.231 -5.338 1.00 70.30 H new ATOM 0 HG12 ILE A 83 4.920 0.153 -3.454 1.00 1.01 H new ATOM 0 HG13 ILE A 83 3.743 -0.337 -4.657 1.00 1.01 H new ATOM 0 HG21 ILE A 83 6.140 -2.728 -3.125 1.00 1.35 H new ATOM 0 HG22 ILE A 83 7.393 -2.566 -4.379 1.00 1.35 H new ATOM 0 HG23 ILE A 83 7.111 -1.240 -3.226 1.00 1.35 H new ATOM 0 HD11 ILE A 83 3.027 -0.999 -2.409 1.00 21.25 H new ATOM 0 HD12 ILE A 83 3.328 -2.437 -3.413 1.00 21.25 H new ATOM 0 HD13 ILE A 83 4.522 -1.939 -2.192 1.00 21.25 H new ATOM 263 N ARG A 84 7.035 -1.777 -7.637 1.00 52.52 N ATOM 264 CA ARG A 84 8.030 -2.440 -8.506 1.00 2.13 C ATOM 265 C ARG A 84 8.939 -1.379 -9.096 1.00 73.42 C ATOM 266 O ARG A 84 10.159 -1.523 -9.126 1.00 74.41 O ATOM 267 CB ARG A 84 7.391 -3.110 -9.714 1.00 33.33 C ATOM 268 CG ARG A 84 6.180 -3.982 -9.486 1.00 33.13 C ATOM 269 CD ARG A 84 5.681 -4.508 -10.834 1.00 53.41 C ATOM 270 NE ARG A 84 5.625 -3.421 -11.852 1.00 14.34 N ATOM 271 CZ ARG A 84 4.916 -3.416 -12.972 1.00 32.31 C ATOM 272 NH1 ARG A 84 4.088 -4.423 -13.261 1.00 33.13 N ATOM 273 NH2 ARG A 84 5.055 -2.398 -13.803 1.00 23.24 N ATOM 0 H ARG A 84 6.069 -1.877 -7.949 1.00 52.52 H new ATOM 0 HA ARG A 84 8.543 -3.176 -7.887 1.00 2.13 H new ATOM 0 HB2 ARG A 84 7.111 -2.328 -10.419 1.00 33.33 H new ATOM 0 HB3 ARG A 84 8.154 -3.719 -10.200 1.00 33.33 H new ATOM 0 HG2 ARG A 84 6.434 -4.813 -8.828 1.00 33.13 H new ATOM 0 HG3 ARG A 84 5.394 -3.412 -8.990 1.00 33.13 H new ATOM 0 HD2 ARG A 84 6.340 -5.303 -11.183 1.00 53.41 H new ATOM 0 HD3 ARG A 84 4.690 -4.946 -10.712 1.00 53.41 H new ATOM 0 HE ARG A 84 6.192 -2.594 -11.667 1.00 14.34 H new ATOM 0 HH11 ARG A 84 3.995 -5.208 -12.617 1.00 33.13 H new ATOM 0 HH12 ARG A 84 3.548 -4.407 -14.126 1.00 33.13 H new ATOM 0 HH21 ARG A 84 5.697 -1.639 -13.576 1.00 23.24 H new ATOM 0 HH22 ARG A 84 4.520 -2.372 -14.671 1.00 23.24 H new ATOM 287 N GLU A 85 8.311 -0.316 -9.579 1.00 34.31 N ATOM 288 CA GLU A 85 9.005 0.773 -10.239 1.00 21.43 C ATOM 289 C GLU A 85 9.976 1.452 -9.268 1.00 32.13 C ATOM 290 O GLU A 85 11.149 1.674 -9.590 1.00 73.34 O ATOM 291 CB GLU A 85 8.000 1.785 -10.802 1.00 4.51 C ATOM 292 CG GLU A 85 6.921 1.179 -11.713 1.00 22.00 C ATOM 293 CD GLU A 85 7.465 0.269 -12.798 1.00 21.12 C ATOM 294 OE1 GLU A 85 7.150 -0.963 -12.789 1.00 3.32 O ATOM 295 OE2 GLU A 85 8.213 0.753 -13.676 1.00 71.32 O ATOM 0 H GLU A 85 7.301 -0.187 -9.522 1.00 34.31 H new ATOM 0 HA GLU A 85 9.581 0.367 -11.071 1.00 21.43 H new ATOM 0 HB2 GLU A 85 7.511 2.292 -9.970 1.00 4.51 H new ATOM 0 HB3 GLU A 85 8.545 2.544 -11.363 1.00 4.51 H new ATOM 0 HG2 GLU A 85 6.218 0.615 -11.100 1.00 22.00 H new ATOM 0 HG3 GLU A 85 6.359 1.988 -12.180 1.00 22.00 H new ATOM 302 N TRP A 86 9.485 1.742 -8.072 1.00 43.23 N ATOM 303 CA TRP A 86 10.290 2.299 -6.988 1.00 21.03 C ATOM 304 C TRP A 86 11.473 1.366 -6.679 1.00 45.32 C ATOM 305 O TRP A 86 12.625 1.815 -6.498 1.00 72.24 O ATOM 306 CB TRP A 86 9.395 2.484 -5.741 1.00 71.13 C ATOM 307 CG TRP A 86 10.131 2.840 -4.482 1.00 33.25 C ATOM 308 CD1 TRP A 86 10.465 4.084 -4.044 1.00 50.31 C ATOM 309 CD2 TRP A 86 10.614 1.922 -3.499 1.00 15.21 C ATOM 310 NE1 TRP A 86 11.155 3.990 -2.856 1.00 54.22 N ATOM 311 CE2 TRP A 86 11.249 2.673 -2.500 1.00 11.05 C ATOM 312 CE3 TRP A 86 10.576 0.534 -3.375 1.00 42.23 C ATOM 313 CZ2 TRP A 86 11.843 2.082 -1.399 1.00 30.02 C ATOM 314 CZ3 TRP A 86 11.162 -0.044 -2.279 1.00 43.31 C ATOM 315 CH2 TRP A 86 11.789 0.730 -1.308 1.00 2.21 C ATOM 0 H TRP A 86 8.507 1.597 -7.822 1.00 43.23 H new ATOM 0 HA TRP A 86 10.693 3.268 -7.284 1.00 21.03 H new ATOM 0 HB2 TRP A 86 8.663 3.264 -5.950 1.00 71.13 H new ATOM 0 HB3 TRP A 86 8.839 1.562 -5.571 1.00 71.13 H new ATOM 0 HD1 TRP A 86 10.225 5.007 -4.552 1.00 50.31 H new ATOM 0 HE1 TRP A 86 11.534 4.775 -2.327 1.00 54.22 H new ATOM 0 HE3 TRP A 86 10.095 -0.073 -4.127 1.00 42.23 H new ATOM 0 HZ2 TRP A 86 12.332 2.675 -0.640 1.00 30.02 H new ATOM 0 HZ3 TRP A 86 11.137 -1.118 -2.167 1.00 43.31 H new ATOM 0 HH2 TRP A 86 12.245 0.241 -0.459 1.00 2.21 H new ATOM 326 N ALA A 87 11.187 0.081 -6.650 1.00 14.12 N ATOM 327 CA ALA A 87 12.173 -0.940 -6.385 1.00 44.20 C ATOM 328 C ALA A 87 13.264 -0.927 -7.441 1.00 1.30 C ATOM 329 O ALA A 87 14.438 -1.026 -7.120 1.00 55.42 O ATOM 330 CB ALA A 87 11.504 -2.297 -6.321 1.00 22.33 C ATOM 0 H ALA A 87 10.249 -0.286 -6.812 1.00 14.12 H new ATOM 0 HA ALA A 87 12.640 -0.732 -5.422 1.00 44.20 H new ATOM 0 HB1 ALA A 87 12.253 -3.063 -6.121 1.00 22.33 H new ATOM 0 HB2 ALA A 87 10.761 -2.299 -5.524 1.00 22.33 H new ATOM 0 HB3 ALA A 87 11.016 -2.507 -7.273 1.00 22.33 H new ATOM 336 N ARG A 88 12.882 -0.762 -8.686 1.00 75.42 N ATOM 337 CA ARG A 88 13.843 -0.725 -9.773 1.00 1.15 C ATOM 338 C ARG A 88 14.645 0.565 -9.772 1.00 24.45 C ATOM 339 O ARG A 88 15.795 0.578 -10.181 1.00 2.11 O ATOM 340 CB ARG A 88 13.183 -0.971 -11.121 1.00 51.35 C ATOM 341 CG ARG A 88 12.580 -2.353 -11.227 1.00 1.02 C ATOM 342 CD ARG A 88 12.045 -2.641 -12.611 1.00 34.31 C ATOM 343 NE ARG A 88 13.090 -2.534 -13.640 1.00 2.41 N ATOM 344 CZ ARG A 88 13.800 -3.562 -14.132 1.00 41.13 C ATOM 345 NH1 ARG A 88 13.743 -4.749 -13.551 1.00 72.14 N ATOM 346 NH2 ARG A 88 14.619 -3.373 -15.162 1.00 4.23 N ATOM 0 H ARG A 88 11.910 -0.651 -8.976 1.00 75.42 H new ATOM 0 HA ARG A 88 14.544 -1.542 -9.604 1.00 1.15 H new ATOM 0 HB2 ARG A 88 12.405 -0.225 -11.282 1.00 51.35 H new ATOM 0 HB3 ARG A 88 13.920 -0.838 -11.913 1.00 51.35 H new ATOM 0 HG2 ARG A 88 13.334 -3.097 -10.969 1.00 1.02 H new ATOM 0 HG3 ARG A 88 11.774 -2.452 -10.500 1.00 1.02 H new ATOM 0 HD2 ARG A 88 11.617 -3.643 -12.633 1.00 34.31 H new ATOM 0 HD3 ARG A 88 11.238 -1.944 -12.840 1.00 34.31 H new ATOM 0 HE ARG A 88 13.292 -1.605 -14.009 1.00 2.41 H new ATOM 0 HH11 ARG A 88 13.158 -4.886 -12.726 1.00 72.14 H new ATOM 0 HH12 ARG A 88 14.284 -5.528 -13.928 1.00 72.14 H new ATOM 0 HH21 ARG A 88 14.708 -2.447 -15.579 1.00 4.23 H new ATOM 0 HH22 ARG A 88 15.158 -4.154 -15.535 1.00 4.23 H new ATOM 360 N ARG A 89 14.043 1.645 -9.300 1.00 22.52 N ATOM 361 CA ARG A 89 14.764 2.908 -9.165 1.00 72.23 C ATOM 362 C ARG A 89 15.851 2.778 -8.097 1.00 24.22 C ATOM 363 O ARG A 89 16.966 3.264 -8.272 1.00 0.53 O ATOM 364 CB ARG A 89 13.829 4.076 -8.826 1.00 24.14 C ATOM 365 CG ARG A 89 12.836 4.437 -9.924 1.00 15.22 C ATOM 366 CD ARG A 89 12.010 5.644 -9.520 1.00 5.31 C ATOM 367 NE ARG A 89 11.060 6.066 -10.565 1.00 20.01 N ATOM 368 CZ ARG A 89 10.812 7.341 -10.909 1.00 31.53 C ATOM 369 NH1 ARG A 89 11.591 8.325 -10.453 1.00 31.25 N ATOM 370 NH2 ARG A 89 9.815 7.621 -11.746 1.00 33.43 N ATOM 0 H ARG A 89 13.067 1.677 -9.006 1.00 22.52 H new ATOM 0 HA ARG A 89 15.222 3.128 -10.130 1.00 72.23 H new ATOM 0 HB2 ARG A 89 13.275 3.829 -7.921 1.00 24.14 H new ATOM 0 HB3 ARG A 89 14.434 4.954 -8.599 1.00 24.14 H new ATOM 0 HG2 ARG A 89 13.370 4.649 -10.850 1.00 15.22 H new ATOM 0 HG3 ARG A 89 12.179 3.590 -10.121 1.00 15.22 H new ATOM 0 HD2 ARG A 89 11.460 5.412 -8.608 1.00 5.31 H new ATOM 0 HD3 ARG A 89 12.678 6.473 -9.287 1.00 5.31 H new ATOM 0 HE ARG A 89 10.553 5.335 -11.064 1.00 20.01 H new ATOM 0 HH11 ARG A 89 12.378 8.110 -9.841 1.00 31.25 H new ATOM 0 HH12 ARG A 89 11.399 9.291 -10.717 1.00 31.25 H new ATOM 0 HH21 ARG A 89 9.241 6.868 -12.125 1.00 33.43 H new ATOM 0 HH22 ARG A 89 9.626 8.588 -12.008 1.00 33.43 H new ATOM 384 N ASN A 90 15.524 2.098 -7.007 1.00 62.11 N ATOM 385 CA ASN A 90 16.497 1.863 -5.936 1.00 2.03 C ATOM 386 C ASN A 90 17.501 0.796 -6.317 1.00 55.55 C ATOM 387 O ASN A 90 18.660 0.847 -5.906 1.00 35.35 O ATOM 388 CB ASN A 90 15.830 1.491 -4.610 1.00 73.13 C ATOM 389 CG ASN A 90 15.204 2.662 -3.895 1.00 2.41 C ATOM 390 OD1 ASN A 90 15.866 3.357 -3.119 1.00 32.25 O ATOM 391 ND2 ASN A 90 13.941 2.875 -4.107 1.00 23.33 N ATOM 0 H ASN A 90 14.601 1.700 -6.836 1.00 62.11 H new ATOM 0 HA ASN A 90 17.021 2.809 -5.797 1.00 2.03 H new ATOM 0 HB2 ASN A 90 15.063 0.740 -4.798 1.00 73.13 H new ATOM 0 HB3 ASN A 90 16.572 1.033 -3.956 1.00 73.13 H new ATOM 0 HD21 ASN A 90 13.464 3.637 -3.625 1.00 23.33 H new ATOM 0 HD22 ASN A 90 13.425 2.280 -4.756 1.00 23.33 H new ATOM 398 N GLY A 91 17.062 -0.163 -7.082 1.00 4.34 N ATOM 399 CA GLY A 91 17.940 -1.214 -7.523 1.00 40.35 C ATOM 400 C GLY A 91 17.699 -2.502 -6.784 1.00 71.50 C ATOM 401 O GLY A 91 18.637 -3.223 -6.442 1.00 52.24 O ATOM 0 H GLY A 91 16.101 -0.240 -7.414 1.00 4.34 H new ATOM 0 HA2 GLY A 91 17.800 -1.378 -8.591 1.00 40.35 H new ATOM 0 HA3 GLY A 91 18.975 -0.904 -7.381 1.00 40.35 H new ATOM 405 N HIS A 92 16.450 -2.789 -6.519 1.00 40.33 N ATOM 406 CA HIS A 92 16.068 -4.016 -5.855 1.00 64.24 C ATOM 407 C HIS A 92 15.756 -5.044 -6.933 1.00 72.00 C ATOM 408 O HIS A 92 15.574 -4.676 -8.108 1.00 72.52 O ATOM 409 CB HIS A 92 14.836 -3.809 -4.947 1.00 22.31 C ATOM 410 CG HIS A 92 14.961 -2.716 -3.907 1.00 5.21 C ATOM 411 ND1 HIS A 92 16.127 -2.388 -3.253 1.00 45.30 N ATOM 412 CD2 HIS A 92 14.031 -1.841 -3.457 1.00 62.31 C ATOM 413 CE1 HIS A 92 15.871 -1.347 -2.453 1.00 52.52 C ATOM 414 NE2 HIS A 92 14.615 -0.977 -2.539 1.00 11.02 N ATOM 0 H HIS A 92 15.667 -2.181 -6.756 1.00 40.33 H new ATOM 0 HA HIS A 92 16.883 -4.355 -5.216 1.00 64.24 H new ATOM 0 HB2 HIS A 92 13.976 -3.587 -5.579 1.00 22.31 H new ATOM 0 HB3 HIS A 92 14.623 -4.748 -4.436 1.00 22.31 H new ATOM 0 HD2 HIS A 92 12.996 -1.818 -3.764 1.00 62.31 H new ATOM 0 HE1 HIS A 92 16.604 -0.872 -1.818 1.00 52.52 H new ATOM 0 HE2 HIS A 92 14.162 -0.214 -2.036 1.00 11.02 H new ATOM 422 N ASN A 93 15.664 -6.292 -6.567 1.00 74.23 N ATOM 423 CA ASN A 93 15.447 -7.342 -7.549 1.00 2.04 C ATOM 424 C ASN A 93 13.982 -7.591 -7.813 1.00 60.14 C ATOM 425 O ASN A 93 13.346 -8.433 -7.169 1.00 70.34 O ATOM 426 CB ASN A 93 16.185 -8.647 -7.206 1.00 11.54 C ATOM 427 CG ASN A 93 17.688 -8.550 -7.413 1.00 0.33 C ATOM 428 OD1 ASN A 93 18.189 -8.817 -8.498 1.00 23.13 O ATOM 429 ND2 ASN A 93 18.417 -8.205 -6.393 1.00 41.45 N ATOM 0 H ASN A 93 15.734 -6.616 -5.602 1.00 74.23 H new ATOM 0 HA ASN A 93 15.884 -6.969 -8.475 1.00 2.04 H new ATOM 0 HB2 ASN A 93 15.983 -8.910 -6.168 1.00 11.54 H new ATOM 0 HB3 ASN A 93 15.790 -9.454 -7.823 1.00 11.54 H new ATOM 0 HD21 ASN A 93 19.431 -8.152 -6.486 1.00 41.45 H new ATOM 0 HD22 ASN A 93 17.974 -7.988 -5.500 1.00 41.45 H new ATOM 436 N VAL A 94 13.438 -6.793 -8.705 1.00 34.11 N ATOM 437 CA VAL A 94 12.067 -6.902 -9.161 1.00 52.13 C ATOM 438 C VAL A 94 12.073 -6.575 -10.645 1.00 2.22 C ATOM 439 O VAL A 94 12.557 -5.512 -11.039 1.00 75.13 O ATOM 440 CB VAL A 94 11.104 -5.882 -8.446 1.00 61.30 C ATOM 441 CG1 VAL A 94 9.663 -6.076 -8.905 1.00 13.03 C ATOM 442 CG2 VAL A 94 11.184 -5.980 -6.927 1.00 1.05 C ATOM 0 H VAL A 94 13.950 -6.029 -9.146 1.00 34.11 H new ATOM 0 HA VAL A 94 11.705 -7.906 -8.939 1.00 52.13 H new ATOM 0 HB VAL A 94 11.438 -4.885 -8.733 1.00 61.30 H new ATOM 0 HG11 VAL A 94 9.019 -5.359 -8.396 1.00 13.03 H new ATOM 0 HG12 VAL A 94 9.600 -5.919 -9.982 1.00 13.03 H new ATOM 0 HG13 VAL A 94 9.338 -7.089 -8.666 1.00 13.03 H new ATOM 0 HG21 VAL A 94 10.502 -5.257 -6.479 1.00 1.05 H new ATOM 0 HG22 VAL A 94 10.905 -6.985 -6.612 1.00 1.05 H new ATOM 0 HG23 VAL A 94 12.202 -5.768 -6.602 1.00 1.05 H new ATOM 452 N SER A 95 11.606 -7.466 -11.465 1.00 4.13 N ATOM 453 CA SER A 95 11.558 -7.188 -12.861 1.00 71.22 C ATOM 454 C SER A 95 10.150 -6.719 -13.249 1.00 13.35 C ATOM 455 O SER A 95 9.874 -5.503 -13.280 1.00 72.12 O ATOM 456 CB SER A 95 12.037 -8.401 -13.687 1.00 5.05 C ATOM 457 OG SER A 95 12.187 -8.075 -15.055 1.00 43.13 O ATOM 0 H SER A 95 11.256 -8.384 -11.191 1.00 4.13 H new ATOM 0 HA SER A 95 12.248 -6.376 -13.092 1.00 71.22 H new ATOM 0 HB2 SER A 95 12.988 -8.758 -13.291 1.00 5.05 H new ATOM 0 HB3 SER A 95 11.322 -9.217 -13.584 1.00 5.05 H new ATOM 0 HG SER A 95 12.493 -8.865 -15.548 1.00 43.13 H new ATOM 463 N THR A 96 9.244 -7.652 -13.466 1.00 65.01 N ATOM 464 CA THR A 96 7.899 -7.311 -13.861 1.00 21.03 C ATOM 465 C THR A 96 6.859 -8.138 -13.104 1.00 42.14 C ATOM 466 O THR A 96 5.909 -7.584 -12.536 1.00 54.35 O ATOM 467 CB THR A 96 7.698 -7.453 -15.392 1.00 70.41 C ATOM 468 OG1 THR A 96 8.255 -8.692 -15.852 1.00 72.13 O ATOM 469 CG2 THR A 96 8.325 -6.293 -16.156 1.00 61.01 C ATOM 0 H THR A 96 9.419 -8.653 -13.374 1.00 65.01 H new ATOM 0 HA THR A 96 7.751 -6.264 -13.598 1.00 21.03 H new ATOM 0 HB THR A 96 6.625 -7.440 -15.583 1.00 70.41 H new ATOM 0 HG1 THR A 96 8.121 -8.772 -16.819 1.00 72.13 H new ATOM 0 HG21 THR A 96 8.162 -6.431 -17.225 1.00 61.01 H new ATOM 0 HG22 THR A 96 7.867 -5.357 -15.837 1.00 61.01 H new ATOM 0 HG23 THR A 96 9.396 -6.260 -15.954 1.00 61.01 H new ATOM 477 N ARG A 97 7.016 -9.451 -13.105 1.00 51.14 N ATOM 478 CA ARG A 97 6.093 -10.321 -12.401 1.00 65.32 C ATOM 479 C ARG A 97 6.736 -10.983 -11.204 1.00 35.45 C ATOM 480 O ARG A 97 7.933 -10.789 -10.927 1.00 40.21 O ATOM 481 CB ARG A 97 5.432 -11.364 -13.317 1.00 21.53 C ATOM 482 CG ARG A 97 4.297 -10.812 -14.163 1.00 63.44 C ATOM 483 CD ARG A 97 3.584 -11.924 -14.910 1.00 55.24 C ATOM 484 NE ARG A 97 2.351 -11.462 -15.568 1.00 71.23 N ATOM 485 CZ ARG A 97 1.645 -12.177 -16.456 1.00 55.23 C ATOM 486 NH1 ARG A 97 2.055 -13.394 -16.810 1.00 61.15 N ATOM 487 NH2 ARG A 97 0.520 -11.687 -16.971 1.00 64.31 N ATOM 0 H ARG A 97 7.774 -9.936 -13.585 1.00 51.14 H new ATOM 0 HA ARG A 97 5.298 -9.671 -12.037 1.00 65.32 H new ATOM 0 HB2 ARG A 97 6.190 -11.787 -13.976 1.00 21.53 H new ATOM 0 HB3 ARG A 97 5.051 -12.181 -12.704 1.00 21.53 H new ATOM 0 HG2 ARG A 97 3.587 -10.284 -13.526 1.00 63.44 H new ATOM 0 HG3 ARG A 97 4.689 -10.085 -14.874 1.00 63.44 H new ATOM 0 HD2 ARG A 97 4.256 -12.343 -15.659 1.00 55.24 H new ATOM 0 HD3 ARG A 97 3.341 -12.727 -14.214 1.00 55.24 H new ATOM 0 HE ARG A 97 2.009 -10.531 -15.331 1.00 71.23 H new ATOM 0 HH11 ARG A 97 2.907 -13.783 -16.405 1.00 61.15 H new ATOM 0 HH12 ARG A 97 1.517 -13.937 -17.486 1.00 61.15 H new ATOM 0 HH21 ARG A 97 0.191 -10.763 -16.691 1.00 64.31 H new ATOM 0 HH22 ARG A 97 -0.013 -12.235 -17.646 1.00 64.31 H new ATOM 501 N GLY A 98 5.954 -11.785 -10.512 1.00 1.14 N ATOM 502 CA GLY A 98 6.406 -12.402 -9.285 1.00 54.21 C ATOM 503 C GLY A 98 5.920 -11.583 -8.125 1.00 73.44 C ATOM 504 O GLY A 98 6.433 -11.673 -7.007 1.00 63.40 O ATOM 0 H GLY A 98 5.000 -12.025 -10.780 1.00 1.14 H new ATOM 0 HA2 GLY A 98 6.026 -13.421 -9.213 1.00 54.21 H new ATOM 0 HA3 GLY A 98 7.494 -12.465 -9.273 1.00 54.21 H new ATOM 508 N ARG A 99 4.905 -10.786 -8.425 1.00 63.30 N ATOM 509 CA ARG A 99 4.296 -9.838 -7.531 1.00 73.12 C ATOM 510 C ARG A 99 5.329 -8.801 -7.099 1.00 72.30 C ATOM 511 O ARG A 99 5.817 -8.029 -7.926 1.00 72.53 O ATOM 512 CB ARG A 99 3.578 -10.514 -6.330 1.00 42.42 C ATOM 513 CG ARG A 99 2.708 -9.560 -5.515 1.00 34.41 C ATOM 514 CD ARG A 99 2.233 -10.189 -4.219 1.00 33.22 C ATOM 515 NE ARG A 99 1.476 -11.427 -4.417 1.00 41.05 N ATOM 516 CZ ARG A 99 1.097 -12.247 -3.429 1.00 12.50 C ATOM 517 NH1 ARG A 99 1.280 -11.889 -2.153 1.00 12.13 N ATOM 518 NH2 ARG A 99 0.504 -13.400 -3.710 1.00 15.32 N ATOM 0 H ARG A 99 4.469 -10.791 -9.347 1.00 63.30 H new ATOM 0 HA ARG A 99 3.502 -9.322 -8.071 1.00 73.12 H new ATOM 0 HB2 ARG A 99 2.957 -11.329 -6.702 1.00 42.42 H new ATOM 0 HB3 ARG A 99 4.327 -10.958 -5.674 1.00 42.42 H new ATOM 0 HG2 ARG A 99 3.273 -8.655 -5.293 1.00 34.41 H new ATOM 0 HG3 ARG A 99 1.845 -9.259 -6.109 1.00 34.41 H new ATOM 0 HD2 ARG A 99 3.096 -10.397 -3.587 1.00 33.22 H new ATOM 0 HD3 ARG A 99 1.610 -9.473 -3.683 1.00 33.22 H new ATOM 0 HE ARG A 99 1.221 -11.681 -5.371 1.00 41.05 H new ATOM 0 HH11 ARG A 99 1.709 -10.990 -1.932 1.00 12.13 H new ATOM 0 HH12 ARG A 99 0.991 -12.515 -1.401 1.00 12.13 H new ATOM 0 HH21 ARG A 99 0.336 -13.664 -4.681 1.00 15.32 H new ATOM 0 HH22 ARG A 99 0.216 -14.023 -2.955 1.00 15.32 H new ATOM 532 N ILE A 100 5.694 -8.833 -5.843 1.00 72.44 N ATOM 533 CA ILE A 100 6.647 -7.930 -5.235 1.00 75.45 C ATOM 534 C ILE A 100 7.104 -8.603 -3.956 1.00 0.14 C ATOM 535 O ILE A 100 6.250 -9.130 -3.216 1.00 72.44 O ATOM 536 CB ILE A 100 5.995 -6.592 -4.752 1.00 3.10 C ATOM 537 CG1 ILE A 100 5.189 -5.879 -5.826 1.00 34.32 C ATOM 538 CG2 ILE A 100 7.078 -5.655 -4.238 1.00 45.33 C ATOM 539 CD1 ILE A 100 4.360 -4.759 -5.276 1.00 43.53 C ATOM 0 H ILE A 100 5.321 -9.517 -5.185 1.00 72.44 H new ATOM 0 HA ILE A 100 7.423 -7.716 -5.970 1.00 75.45 H new ATOM 0 HB ILE A 100 5.296 -6.861 -3.960 1.00 3.10 H new ATOM 0 HG12 ILE A 100 5.867 -5.486 -6.583 1.00 34.32 H new ATOM 0 HG13 ILE A 100 4.538 -6.598 -6.324 1.00 34.32 H new ATOM 0 HG21 ILE A 100 6.623 -4.723 -3.902 1.00 45.33 H new ATOM 0 HG22 ILE A 100 7.601 -6.125 -3.405 1.00 45.33 H new ATOM 0 HG23 ILE A 100 7.787 -5.444 -5.039 1.00 45.33 H new ATOM 0 HD11 ILE A 100 3.805 -4.285 -6.086 1.00 43.53 H new ATOM 0 HD12 ILE A 100 3.660 -5.152 -4.539 1.00 43.53 H new ATOM 0 HD13 ILE A 100 5.010 -4.023 -4.803 1.00 43.53 H new ATOM 551 N PRO A 101 8.412 -8.643 -3.680 1.00 14.54 N ATOM 552 CA PRO A 101 8.909 -9.098 -2.394 1.00 1.11 C ATOM 553 C PRO A 101 8.282 -8.286 -1.276 1.00 70.01 C ATOM 554 O PRO A 101 8.240 -7.047 -1.337 1.00 44.33 O ATOM 555 CB PRO A 101 10.411 -8.826 -2.473 1.00 2.23 C ATOM 556 CG PRO A 101 10.717 -8.853 -3.924 1.00 70.14 C ATOM 557 CD PRO A 101 9.505 -8.295 -4.604 1.00 62.42 C ATOM 0 HA PRO A 101 8.678 -10.143 -2.190 1.00 1.11 H new ATOM 0 HB2 PRO A 101 10.664 -7.862 -2.032 1.00 2.23 H new ATOM 0 HB3 PRO A 101 10.980 -9.583 -1.933 1.00 2.23 H new ATOM 0 HG2 PRO A 101 11.601 -8.257 -4.149 1.00 70.14 H new ATOM 0 HG3 PRO A 101 10.923 -9.869 -4.262 1.00 70.14 H new ATOM 0 HD2 PRO A 101 9.584 -7.217 -4.747 1.00 62.42 H new ATOM 0 HD3 PRO A 101 9.356 -8.737 -5.589 1.00 62.42 H new ATOM 565 N ALA A 102 7.773 -8.972 -0.279 1.00 1.51 N ATOM 566 CA ALA A 102 7.148 -8.345 0.875 1.00 55.43 C ATOM 567 C ALA A 102 8.133 -7.437 1.570 1.00 35.02 C ATOM 568 O ALA A 102 7.767 -6.397 2.105 1.00 65.11 O ATOM 569 CB ALA A 102 6.630 -9.393 1.827 1.00 22.44 C ATOM 0 H ALA A 102 7.778 -9.991 -0.241 1.00 1.51 H new ATOM 0 HA ALA A 102 6.304 -7.746 0.534 1.00 55.43 H new ATOM 0 HB1 ALA A 102 6.165 -8.907 2.685 1.00 22.44 H new ATOM 0 HB2 ALA A 102 5.893 -10.014 1.318 1.00 22.44 H new ATOM 0 HB3 ALA A 102 7.457 -10.016 2.167 1.00 22.44 H new ATOM 575 N ASP A 103 9.394 -7.819 1.506 1.00 71.04 N ATOM 576 CA ASP A 103 10.481 -7.024 2.054 1.00 31.15 C ATOM 577 C ASP A 103 10.574 -5.711 1.309 1.00 62.22 C ATOM 578 O ASP A 103 10.795 -4.657 1.912 1.00 63.42 O ATOM 579 CB ASP A 103 11.817 -7.765 1.956 1.00 11.23 C ATOM 580 CG ASP A 103 11.812 -9.066 2.707 1.00 73.04 C ATOM 581 OD1 ASP A 103 11.526 -10.117 2.087 1.00 45.52 O ATOM 582 OD2 ASP A 103 12.061 -9.072 3.931 1.00 62.32 O ATOM 0 H ASP A 103 9.696 -8.691 1.072 1.00 71.04 H new ATOM 0 HA ASP A 103 10.270 -6.840 3.108 1.00 31.15 H new ATOM 0 HB2 ASP A 103 12.046 -7.956 0.908 1.00 11.23 H new ATOM 0 HB3 ASP A 103 12.611 -7.128 2.345 1.00 11.23 H new ATOM 587 N VAL A 104 10.339 -5.768 0.001 1.00 70.11 N ATOM 588 CA VAL A 104 10.360 -4.569 -0.835 1.00 15.14 C ATOM 589 C VAL A 104 9.148 -3.689 -0.532 1.00 73.21 C ATOM 590 O VAL A 104 9.250 -2.469 -0.478 1.00 73.54 O ATOM 591 CB VAL A 104 10.435 -4.923 -2.351 1.00 75.14 C ATOM 592 CG1 VAL A 104 10.095 -3.723 -3.221 1.00 33.44 C ATOM 593 CG2 VAL A 104 11.826 -5.419 -2.696 1.00 60.22 C ATOM 0 H VAL A 104 10.132 -6.630 -0.503 1.00 70.11 H new ATOM 0 HA VAL A 104 11.263 -4.008 -0.594 1.00 15.14 H new ATOM 0 HB VAL A 104 9.702 -5.706 -2.548 1.00 75.14 H new ATOM 0 HG11 VAL A 104 10.157 -4.006 -4.272 1.00 33.44 H new ATOM 0 HG12 VAL A 104 9.084 -3.385 -2.996 1.00 33.44 H new ATOM 0 HG13 VAL A 104 10.800 -2.916 -3.020 1.00 33.44 H new ATOM 0 HG21 VAL A 104 11.872 -5.665 -3.757 1.00 60.22 H new ATOM 0 HG22 VAL A 104 12.556 -4.641 -2.472 1.00 60.22 H new ATOM 0 HG23 VAL A 104 12.052 -6.308 -2.107 1.00 60.22 H new ATOM 603 N ILE A 105 8.016 -4.320 -0.293 1.00 35.55 N ATOM 604 CA ILE A 105 6.794 -3.604 0.065 1.00 22.40 C ATOM 605 C ILE A 105 6.995 -2.876 1.398 1.00 44.21 C ATOM 606 O ILE A 105 6.669 -1.700 1.530 1.00 41.05 O ATOM 607 CB ILE A 105 5.592 -4.578 0.153 1.00 72.52 C ATOM 608 CG1 ILE A 105 5.393 -5.249 -1.203 1.00 50.45 C ATOM 609 CG2 ILE A 105 4.317 -3.849 0.587 1.00 3.14 C ATOM 610 CD1 ILE A 105 4.306 -6.304 -1.227 1.00 11.45 C ATOM 0 H ILE A 105 7.910 -5.333 -0.339 1.00 35.55 H new ATOM 0 HA ILE A 105 6.575 -2.871 -0.712 1.00 22.40 H new ATOM 0 HB ILE A 105 5.805 -5.335 0.907 1.00 72.52 H new ATOM 0 HG12 ILE A 105 5.156 -4.484 -1.942 1.00 50.45 H new ATOM 0 HG13 ILE A 105 6.333 -5.707 -1.509 1.00 50.45 H new ATOM 0 HG21 ILE A 105 3.492 -4.559 0.639 1.00 3.14 H new ATOM 0 HG22 ILE A 105 4.471 -3.399 1.568 1.00 3.14 H new ATOM 0 HG23 ILE A 105 4.079 -3.069 -0.137 1.00 3.14 H new ATOM 0 HD11 ILE A 105 4.233 -6.728 -2.228 1.00 11.45 H new ATOM 0 HD12 ILE A 105 4.549 -7.093 -0.515 1.00 11.45 H new ATOM 0 HD13 ILE A 105 3.353 -5.851 -0.955 1.00 11.45 H new ATOM 622 N ASP A 106 7.605 -3.573 2.345 1.00 3.31 N ATOM 623 CA ASP A 106 7.933 -3.013 3.664 1.00 34.43 C ATOM 624 C ASP A 106 8.868 -1.835 3.497 1.00 40.03 C ATOM 625 O ASP A 106 8.695 -0.790 4.118 1.00 32.41 O ATOM 626 CB ASP A 106 8.588 -4.089 4.540 1.00 2.34 C ATOM 627 CG ASP A 106 9.168 -3.552 5.835 1.00 34.51 C ATOM 628 OD1 ASP A 106 8.421 -3.416 6.832 1.00 71.13 O ATOM 629 OD2 ASP A 106 10.397 -3.296 5.885 1.00 61.51 O ATOM 0 H ASP A 106 7.890 -4.545 2.228 1.00 3.31 H new ATOM 0 HA ASP A 106 7.018 -2.675 4.150 1.00 34.43 H new ATOM 0 HB2 ASP A 106 7.848 -4.855 4.774 1.00 2.34 H new ATOM 0 HB3 ASP A 106 9.381 -4.575 3.971 1.00 2.34 H new ATOM 634 N ALA A 107 9.829 -2.003 2.618 1.00 54.05 N ATOM 635 CA ALA A 107 10.778 -0.968 2.305 1.00 43.22 C ATOM 636 C ALA A 107 10.075 0.247 1.678 1.00 34.54 C ATOM 637 O ALA A 107 10.334 1.368 2.061 1.00 65.05 O ATOM 638 CB ALA A 107 11.856 -1.522 1.401 1.00 4.43 C ATOM 0 H ALA A 107 9.972 -2.869 2.098 1.00 54.05 H new ATOM 0 HA ALA A 107 11.250 -0.623 3.225 1.00 43.22 H new ATOM 0 HB1 ALA A 107 12.573 -0.736 1.166 1.00 4.43 H new ATOM 0 HB2 ALA A 107 12.368 -2.341 1.905 1.00 4.43 H new ATOM 0 HB3 ALA A 107 11.405 -1.889 0.479 1.00 4.43 H new ATOM 644 N TYR A 108 9.157 -0.004 0.753 1.00 24.23 N ATOM 645 CA TYR A 108 8.373 1.050 0.091 1.00 30.14 C ATOM 646 C TYR A 108 7.527 1.811 1.107 1.00 3.33 C ATOM 647 O TYR A 108 7.429 3.034 1.066 1.00 31.34 O ATOM 648 CB TYR A 108 7.473 0.428 -0.996 1.00 12.51 C ATOM 649 CG TYR A 108 6.561 1.404 -1.732 1.00 41.33 C ATOM 650 CD1 TYR A 108 6.997 2.074 -2.863 1.00 42.13 C ATOM 651 CD2 TYR A 108 5.254 1.629 -1.303 1.00 41.31 C ATOM 652 CE1 TYR A 108 6.167 2.942 -3.549 1.00 23.41 C ATOM 653 CE2 TYR A 108 4.420 2.497 -1.979 1.00 22.23 C ATOM 654 CZ TYR A 108 4.879 3.149 -3.103 1.00 2.31 C ATOM 655 OH TYR A 108 4.038 4.008 -3.787 1.00 43.41 O ATOM 0 H TYR A 108 8.929 -0.946 0.434 1.00 24.23 H new ATOM 0 HA TYR A 108 9.060 1.755 -0.376 1.00 30.14 H new ATOM 0 HB2 TYR A 108 8.109 -0.070 -1.728 1.00 12.51 H new ATOM 0 HB3 TYR A 108 6.855 -0.342 -0.534 1.00 12.51 H new ATOM 0 HD1 TYR A 108 8.005 1.916 -3.216 1.00 42.13 H new ATOM 0 HD2 TYR A 108 4.887 1.115 -0.427 1.00 41.31 H new ATOM 0 HE1 TYR A 108 6.526 3.455 -4.429 1.00 23.41 H new ATOM 0 HE2 TYR A 108 3.412 2.664 -1.628 1.00 22.23 H new ATOM 0 HH TYR A 108 3.167 4.038 -3.339 1.00 43.41 H new ATOM 665 N HIS A 109 6.923 1.080 2.011 1.00 12.31 N ATOM 666 CA HIS A 109 6.091 1.667 3.054 1.00 24.43 C ATOM 667 C HIS A 109 6.924 2.421 4.090 1.00 65.25 C ATOM 668 O HIS A 109 6.455 3.388 4.702 1.00 71.51 O ATOM 669 CB HIS A 109 5.183 0.603 3.704 1.00 1.33 C ATOM 670 CG HIS A 109 3.993 0.214 2.853 1.00 44.11 C ATOM 671 ND1 HIS A 109 2.684 0.429 3.221 1.00 3.41 N ATOM 672 CD2 HIS A 109 3.934 -0.397 1.643 1.00 42.32 C ATOM 673 CE1 HIS A 109 1.894 -0.041 2.257 1.00 61.24 C ATOM 674 NE2 HIS A 109 2.601 -0.554 1.271 1.00 62.11 N ATOM 0 H HIS A 109 6.988 0.063 2.052 1.00 12.31 H new ATOM 0 HA HIS A 109 5.442 2.405 2.582 1.00 24.43 H new ATOM 0 HB2 HIS A 109 5.775 -0.288 3.913 1.00 1.33 H new ATOM 0 HB3 HIS A 109 4.825 0.980 4.662 1.00 1.33 H new ATOM 0 HD2 HIS A 109 4.787 -0.712 1.060 1.00 42.32 H new ATOM 0 HE1 HIS A 109 0.815 -0.006 2.281 1.00 61.24 H new ATOM 0 HE2 HIS A 109 2.246 -0.978 0.414 1.00 62.11 H new ATOM 682 N ALA A 110 8.152 1.997 4.276 1.00 64.13 N ATOM 683 CA ALA A 110 9.055 2.661 5.197 1.00 4.02 C ATOM 684 C ALA A 110 9.707 3.887 4.554 1.00 11.44 C ATOM 685 O ALA A 110 9.911 4.902 5.211 1.00 13.53 O ATOM 686 CB ALA A 110 10.117 1.693 5.696 1.00 50.44 C ATOM 0 H ALA A 110 8.554 1.190 3.800 1.00 64.13 H new ATOM 0 HA ALA A 110 8.467 3.004 6.048 1.00 4.02 H new ATOM 0 HB1 ALA A 110 10.785 2.209 6.386 1.00 50.44 H new ATOM 0 HB2 ALA A 110 9.637 0.860 6.210 1.00 50.44 H new ATOM 0 HB3 ALA A 110 10.691 1.315 4.850 1.00 50.44 H new ATOM 692 N ALA A 111 10.012 3.789 3.282 1.00 10.14 N ATOM 693 CA ALA A 111 10.674 4.853 2.555 1.00 24.40 C ATOM 694 C ALA A 111 9.771 6.041 2.338 1.00 12.01 C ATOM 695 O ALA A 111 8.641 5.909 1.861 1.00 64.22 O ATOM 696 CB ALA A 111 11.205 4.352 1.227 1.00 42.34 C ATOM 0 H ALA A 111 9.808 2.965 2.716 1.00 10.14 H new ATOM 0 HA ALA A 111 11.511 5.182 3.170 1.00 24.40 H new ATOM 0 HB1 ALA A 111 11.697 5.169 0.700 1.00 42.34 H new ATOM 0 HB2 ALA A 111 11.921 3.549 1.401 1.00 42.34 H new ATOM 0 HB3 ALA A 111 10.379 3.977 0.623 1.00 42.34 H new ATOM 702 N ASP A 112 10.272 7.180 2.702 1.00 25.25 N ATOM 703 CA ASP A 112 9.609 8.446 2.527 1.00 34.33 C ATOM 704 C ASP A 112 10.651 9.501 2.609 1.00 70.22 C ATOM 705 O ASP A 112 11.145 9.766 3.722 1.00 14.03 O ATOM 706 CB ASP A 112 8.520 8.697 3.571 1.00 34.33 C ATOM 707 CG ASP A 112 7.929 10.090 3.460 1.00 11.01 C ATOM 708 OD1 ASP A 112 7.231 10.383 2.468 1.00 13.04 O ATOM 709 OD2 ASP A 112 8.110 10.904 4.392 1.00 50.52 O ATOM 710 OXT ASP A 112 11.058 10.013 1.572 1.00 37.42 O ATOM 0 H ASP A 112 11.187 7.263 3.146 1.00 25.25 H new ATOM 0 HA ASP A 112 9.103 8.451 1.561 1.00 34.33 H new ATOM 0 HB2 ASP A 112 7.728 7.958 3.452 1.00 34.33 H new ATOM 0 HB3 ASP A 112 8.937 8.560 4.569 1.00 34.33 H new TER 715 ASP A 112