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 -164:sc= -0.135 (180deg=-0.611) 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= 1.1 K(o=1.1,f=0) USER MOD Single : A 80 SER OG : rot -26:sc= 1 USER MOD Single : A 90 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=-0.0089) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0.0492 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.355 X(o=-0.36,f=0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -3.349 -15.939 -7.414 1.00 11.00 N ATOM 2 CA MET A 65 -3.883 -14.891 -8.288 1.00 43.05 C ATOM 3 C MET A 65 -4.925 -14.107 -7.518 1.00 53.41 C ATOM 4 O MET A 65 -5.667 -14.688 -6.720 1.00 43.21 O ATOM 5 CB MET A 65 -4.541 -15.514 -9.523 1.00 33.32 C ATOM 6 CG MET A 65 -5.053 -14.512 -10.545 1.00 51.42 C ATOM 7 SD MET A 65 -5.924 -15.292 -11.920 1.00 44.42 S ATOM 8 CE MET A 65 -4.646 -16.376 -12.566 1.00 65.41 C ATOM 0 HA MET A 65 -3.071 -14.239 -8.610 1.00 43.05 H new ATOM 0 HB2 MET A 65 -3.820 -16.172 -10.009 1.00 33.32 H new ATOM 0 HB3 MET A 65 -5.373 -16.138 -9.198 1.00 33.32 H new ATOM 0 HG2 MET A 65 -5.722 -13.807 -10.051 1.00 51.42 H new ATOM 0 HG3 MET A 65 -4.213 -13.936 -10.934 1.00 51.42 H new ATOM 0 HE1 MET A 65 -4.922 -16.708 -13.567 1.00 65.41 H new ATOM 0 HE2 MET A 65 -3.700 -15.837 -12.610 1.00 65.41 H new ATOM 0 HE3 MET A 65 -4.540 -17.242 -11.913 1.00 65.41 H new ATOM 18 N SER A 66 -4.991 -12.806 -7.737 1.00 42.12 N ATOM 19 CA SER A 66 -5.953 -11.992 -7.060 1.00 64.14 C ATOM 20 C SER A 66 -7.352 -12.174 -7.649 1.00 22.55 C ATOM 21 O SER A 66 -7.729 -11.544 -8.648 1.00 11.41 O ATOM 22 CB SER A 66 -5.510 -10.537 -7.042 1.00 64.15 C ATOM 23 OG SER A 66 -4.269 -10.427 -6.363 1.00 53.41 O ATOM 0 H SER A 66 -4.383 -12.301 -8.382 1.00 42.12 H new ATOM 0 HA SER A 66 -6.013 -12.321 -6.023 1.00 64.14 H new ATOM 0 HB2 SER A 66 -5.413 -10.163 -8.061 1.00 64.15 H new ATOM 0 HB3 SER A 66 -6.263 -9.923 -6.547 1.00 64.15 H new ATOM 0 HG SER A 66 -3.983 -9.490 -6.353 1.00 53.41 H new ATOM 29 N GLY A 67 -8.051 -13.095 -7.064 1.00 2.20 N ATOM 30 CA GLY A 67 -9.403 -13.424 -7.407 1.00 72.55 C ATOM 31 C GLY A 67 -9.929 -14.283 -6.312 1.00 43.24 C ATOM 32 O GLY A 67 -10.933 -13.982 -5.687 1.00 13.24 O ATOM 0 H GLY A 67 -7.682 -13.663 -6.302 1.00 2.20 H new ATOM 0 HA2 GLY A 67 -10.005 -12.522 -7.513 1.00 72.55 H new ATOM 0 HA3 GLY A 67 -9.443 -13.948 -8.362 1.00 72.55 H new ATOM 36 N SER A 68 -9.208 -15.336 -6.056 1.00 51.41 N ATOM 37 CA SER A 68 -9.460 -16.188 -4.941 1.00 74.42 C ATOM 38 C SER A 68 -8.549 -15.687 -3.822 1.00 71.11 C ATOM 39 O SER A 68 -7.344 -15.525 -4.038 1.00 40.45 O ATOM 40 CB SER A 68 -9.121 -17.616 -5.345 1.00 1.54 C ATOM 41 OG SER A 68 -9.783 -17.952 -6.570 1.00 12.20 O ATOM 0 H SER A 68 -8.416 -15.628 -6.629 1.00 51.41 H new ATOM 0 HA SER A 68 -10.499 -16.175 -4.612 1.00 74.42 H new ATOM 0 HB2 SER A 68 -8.043 -17.722 -5.464 1.00 1.54 H new ATOM 0 HB3 SER A 68 -9.424 -18.306 -4.558 1.00 1.54 H new ATOM 0 HG SER A 68 -9.557 -18.872 -6.822 1.00 12.20 H new ATOM 47 N GLY A 69 -9.111 -15.390 -2.675 1.00 41.31 N ATOM 48 CA GLY A 69 -8.331 -14.768 -1.622 1.00 44.34 C ATOM 49 C GLY A 69 -8.195 -13.289 -1.922 1.00 55.52 C ATOM 50 O GLY A 69 -7.125 -12.672 -1.743 1.00 62.23 O ATOM 0 H GLY A 69 -10.089 -15.564 -2.445 1.00 41.31 H new ATOM 0 HA2 GLY A 69 -8.816 -14.914 -0.657 1.00 44.34 H new ATOM 0 HA3 GLY A 69 -7.347 -15.232 -1.557 1.00 44.34 H new ATOM 54 N ARG A 70 -9.285 -12.733 -2.406 1.00 14.54 N ATOM 55 CA ARG A 70 -9.351 -11.351 -2.840 1.00 41.43 C ATOM 56 C ARG A 70 -9.473 -10.403 -1.662 1.00 64.33 C ATOM 57 O ARG A 70 -10.030 -10.750 -0.614 1.00 53.22 O ATOM 58 CB ARG A 70 -10.518 -11.165 -3.808 1.00 44.42 C ATOM 59 CG ARG A 70 -11.858 -11.550 -3.219 1.00 60.34 C ATOM 60 CD ARG A 70 -12.943 -11.557 -4.260 1.00 54.33 C ATOM 61 NE ARG A 70 -14.205 -12.075 -3.726 1.00 2.22 N ATOM 62 CZ ARG A 70 -15.331 -12.180 -4.427 1.00 61.14 C ATOM 63 NH1 ARG A 70 -15.370 -11.754 -5.682 1.00 72.40 N ATOM 64 NH2 ARG A 70 -16.408 -12.707 -3.874 1.00 43.03 N ATOM 0 H ARG A 70 -10.166 -13.236 -2.511 1.00 14.54 H new ATOM 0 HA ARG A 70 -8.421 -11.111 -3.355 1.00 41.43 H new ATOM 0 HB2 ARG A 70 -10.555 -10.122 -4.124 1.00 44.42 H new ATOM 0 HB3 ARG A 70 -10.337 -11.763 -4.701 1.00 44.42 H new ATOM 0 HG2 ARG A 70 -11.785 -12.537 -2.763 1.00 60.34 H new ATOM 0 HG3 ARG A 70 -12.120 -10.851 -2.425 1.00 60.34 H new ATOM 0 HD2 ARG A 70 -13.095 -10.544 -4.634 1.00 54.33 H new ATOM 0 HD3 ARG A 70 -12.630 -12.166 -5.108 1.00 54.33 H new ATOM 0 HE ARG A 70 -14.222 -12.375 -2.751 1.00 2.22 H new ATOM 0 HH11 ARG A 70 -14.538 -11.347 -6.108 1.00 72.40 H new ATOM 0 HH12 ARG A 70 -16.232 -11.834 -6.221 1.00 72.40 H new ATOM 0 HH21 ARG A 70 -16.377 -13.034 -2.908 1.00 43.03 H new ATOM 0 HH22 ARG A 70 -17.271 -12.787 -4.412 1.00 43.03 H new ATOM 78 N GLY A 71 -8.969 -9.229 -1.833 1.00 71.32 N ATOM 79 CA GLY A 71 -8.991 -8.258 -0.803 1.00 55.33 C ATOM 80 C GLY A 71 -7.608 -7.735 -0.558 1.00 13.05 C ATOM 81 O GLY A 71 -6.628 -8.481 -0.643 1.00 15.14 O ATOM 0 H GLY A 71 -8.528 -8.918 -2.698 1.00 71.32 H new ATOM 0 HA2 GLY A 71 -9.654 -7.438 -1.079 1.00 55.33 H new ATOM 0 HA3 GLY A 71 -9.390 -8.696 0.112 1.00 55.33 H new ATOM 85 N ARG A 72 -7.516 -6.465 -0.304 1.00 52.32 N ATOM 86 CA ARG A 72 -6.247 -5.824 -0.027 1.00 12.15 C ATOM 87 C ARG A 72 -6.265 -5.268 1.379 1.00 1.15 C ATOM 88 O ARG A 72 -5.299 -4.648 1.830 1.00 44.24 O ATOM 89 CB ARG A 72 -6.003 -4.673 -1.013 1.00 51.35 C ATOM 90 CG ARG A 72 -5.859 -5.075 -2.473 1.00 51.00 C ATOM 91 CD ARG A 72 -4.607 -5.907 -2.709 1.00 13.42 C ATOM 92 NE ARG A 72 -3.385 -5.207 -2.266 1.00 2.45 N ATOM 93 CZ ARG A 72 -2.497 -4.613 -3.074 1.00 71.20 C ATOM 94 NH1 ARG A 72 -2.722 -4.521 -4.377 1.00 2.53 N ATOM 95 NH2 ARG A 72 -1.403 -4.071 -2.569 1.00 22.41 N ATOM 0 H ARG A 72 -8.317 -5.833 -0.281 1.00 52.32 H new ATOM 0 HA ARG A 72 -5.451 -6.561 -0.132 1.00 12.15 H new ATOM 0 HB2 ARG A 72 -6.829 -3.966 -0.930 1.00 51.35 H new ATOM 0 HB3 ARG A 72 -5.099 -4.145 -0.710 1.00 51.35 H new ATOM 0 HG2 ARG A 72 -6.737 -5.643 -2.782 1.00 51.00 H new ATOM 0 HG3 ARG A 72 -5.823 -4.180 -3.095 1.00 51.00 H new ATOM 0 HD2 ARG A 72 -4.695 -6.854 -2.176 1.00 13.42 H new ATOM 0 HD3 ARG A 72 -4.524 -6.144 -3.770 1.00 13.42 H new ATOM 0 HE ARG A 72 -3.202 -5.173 -1.263 1.00 2.45 H new ATOM 0 HH11 ARG A 72 -3.579 -4.905 -4.775 1.00 2.53 H new ATOM 0 HH12 ARG A 72 -2.038 -4.066 -4.982 1.00 2.53 H new ATOM 0 HH21 ARG A 72 -1.234 -4.105 -1.564 1.00 22.41 H new ATOM 0 HH22 ARG A 72 -0.727 -3.619 -3.185 1.00 22.41 H new ATOM 109 N GLY A 73 -7.360 -5.496 2.066 1.00 42.02 N ATOM 110 CA GLY A 73 -7.573 -4.911 3.363 1.00 54.51 C ATOM 111 C GLY A 73 -8.384 -3.653 3.187 1.00 74.01 C ATOM 112 O GLY A 73 -9.508 -3.535 3.677 1.00 63.31 O ATOM 0 H GLY A 73 -8.123 -6.090 1.741 1.00 42.02 H new ATOM 0 HA2 GLY A 73 -8.095 -5.612 4.014 1.00 54.51 H new ATOM 0 HA3 GLY A 73 -6.619 -4.684 3.839 1.00 54.51 H new ATOM 116 N ALA A 74 -7.820 -2.746 2.451 1.00 64.02 N ATOM 117 CA ALA A 74 -8.455 -1.534 2.031 1.00 33.05 C ATOM 118 C ALA A 74 -8.205 -1.445 0.554 1.00 2.03 C ATOM 119 O ALA A 74 -7.177 -1.938 0.081 1.00 64.43 O ATOM 120 CB ALA A 74 -7.868 -0.328 2.757 1.00 52.21 C ATOM 0 H ALA A 74 -6.862 -2.834 2.111 1.00 64.02 H new ATOM 0 HA ALA A 74 -9.520 -1.537 2.261 1.00 33.05 H new ATOM 0 HB1 ALA A 74 -8.369 0.579 2.419 1.00 52.21 H new ATOM 0 HB2 ALA A 74 -8.013 -0.444 3.831 1.00 52.21 H new ATOM 0 HB3 ALA A 74 -6.802 -0.256 2.541 1.00 52.21 H new ATOM 126 N ILE A 75 -9.132 -0.899 -0.177 1.00 65.02 N ATOM 127 CA ILE A 75 -9.000 -0.834 -1.616 1.00 63.10 C ATOM 128 C ILE A 75 -7.905 0.149 -2.023 1.00 75.04 C ATOM 129 O ILE A 75 -7.999 1.371 -1.799 1.00 1.41 O ATOM 130 CB ILE A 75 -10.330 -0.473 -2.278 1.00 45.22 C ATOM 131 CG1 ILE A 75 -11.407 -1.482 -1.862 1.00 4.02 C ATOM 132 CG2 ILE A 75 -10.179 -0.450 -3.796 1.00 31.24 C ATOM 133 CD1 ILE A 75 -12.810 -1.086 -2.234 1.00 4.44 C ATOM 0 H ILE A 75 -9.990 -0.490 0.193 1.00 65.02 H new ATOM 0 HA ILE A 75 -8.711 -1.825 -1.966 1.00 63.10 H new ATOM 0 HB ILE A 75 -10.631 0.522 -1.949 1.00 45.22 H new ATOM 0 HG12 ILE A 75 -11.181 -2.445 -2.320 1.00 4.02 H new ATOM 0 HG13 ILE A 75 -11.357 -1.623 -0.782 1.00 4.02 H new ATOM 0 HG21 ILE A 75 -11.134 -0.191 -4.253 1.00 31.24 H new ATOM 0 HG22 ILE A 75 -9.430 0.291 -4.076 1.00 31.24 H new ATOM 0 HG23 ILE A 75 -9.864 -1.433 -4.145 1.00 31.24 H new ATOM 0 HD11 ILE A 75 -13.506 -1.857 -1.902 1.00 4.44 H new ATOM 0 HD12 ILE A 75 -13.060 -0.140 -1.754 1.00 4.44 H new ATOM 0 HD13 ILE A 75 -12.882 -0.974 -3.316 1.00 4.44 H new ATOM 145 N ASP A 76 -6.904 -0.399 -2.625 1.00 11.24 N ATOM 146 CA ASP A 76 -5.715 0.315 -3.044 1.00 14.13 C ATOM 147 C ASP A 76 -5.278 -0.210 -4.396 1.00 0.22 C ATOM 148 O ASP A 76 -5.333 -1.430 -4.647 1.00 72.41 O ATOM 149 CB ASP A 76 -4.599 0.138 -1.998 1.00 55.14 C ATOM 150 CG ASP A 76 -3.280 0.763 -2.402 1.00 35.43 C ATOM 151 OD1 ASP A 76 -2.302 0.020 -2.585 1.00 44.43 O ATOM 152 OD2 ASP A 76 -3.202 2.007 -2.544 1.00 3.50 O ATOM 0 H ASP A 76 -6.877 -1.393 -2.854 1.00 11.24 H new ATOM 0 HA ASP A 76 -5.930 1.380 -3.129 1.00 14.13 H new ATOM 0 HB2 ASP A 76 -4.925 0.576 -1.055 1.00 55.14 H new ATOM 0 HB3 ASP A 76 -4.447 -0.926 -1.819 1.00 55.14 H new ATOM 157 N ARG A 77 -4.883 0.681 -5.271 1.00 23.22 N ATOM 158 CA ARG A 77 -4.495 0.315 -6.616 1.00 3.42 C ATOM 159 C ARG A 77 -3.272 1.098 -7.059 1.00 62.22 C ATOM 160 O ARG A 77 -2.941 2.129 -6.462 1.00 52.13 O ATOM 161 CB ARG A 77 -5.638 0.572 -7.615 1.00 22.12 C ATOM 162 CG ARG A 77 -6.136 2.012 -7.640 1.00 1.50 C ATOM 163 CD ARG A 77 -7.042 2.296 -8.837 1.00 72.42 C ATOM 164 NE ARG A 77 -8.205 1.394 -8.928 1.00 40.32 N ATOM 165 CZ ARG A 77 -9.312 1.622 -9.671 1.00 42.43 C ATOM 166 NH1 ARG A 77 -9.458 2.767 -10.345 1.00 4.42 N ATOM 167 NH2 ARG A 77 -10.275 0.708 -9.728 1.00 42.40 N ATOM 0 H ARG A 77 -4.820 1.680 -5.074 1.00 23.22 H new ATOM 0 HA ARG A 77 -4.262 -0.750 -6.603 1.00 3.42 H new ATOM 0 HB2 ARG A 77 -5.300 0.299 -8.615 1.00 22.12 H new ATOM 0 HB3 ARG A 77 -6.473 -0.085 -7.371 1.00 22.12 H new ATOM 0 HG2 ARG A 77 -6.680 2.221 -6.719 1.00 1.50 H new ATOM 0 HG3 ARG A 77 -5.282 2.688 -7.666 1.00 1.50 H new ATOM 0 HD2 ARG A 77 -7.396 3.325 -8.777 1.00 72.42 H new ATOM 0 HD3 ARG A 77 -6.456 2.213 -9.752 1.00 72.42 H new ATOM 0 HE ARG A 77 -8.172 0.529 -8.388 1.00 40.32 H new ATOM 0 HH11 ARG A 77 -8.730 3.480 -10.302 1.00 4.42 H new ATOM 0 HH12 ARG A 77 -10.297 2.927 -10.902 1.00 4.42 H new ATOM 0 HH21 ARG A 77 -10.180 -0.166 -9.211 1.00 42.40 H new ATOM 0 HH22 ARG A 77 -11.110 0.881 -10.289 1.00 42.40 H new ATOM 181 N GLU A 78 -2.592 0.574 -8.084 1.00 60.22 N ATOM 182 CA GLU A 78 -1.471 1.224 -8.786 1.00 13.53 C ATOM 183 C GLU A 78 -0.150 1.256 -7.990 1.00 1.01 C ATOM 184 O GLU A 78 0.929 1.039 -8.559 1.00 62.42 O ATOM 185 CB GLU A 78 -1.882 2.624 -9.250 1.00 35.10 C ATOM 186 CG GLU A 78 -0.851 3.366 -10.067 1.00 43.21 C ATOM 187 CD GLU A 78 -1.348 4.719 -10.458 1.00 72.53 C ATOM 188 OE1 GLU A 78 -0.812 5.735 -9.960 1.00 42.35 O ATOM 189 OE2 GLU A 78 -2.325 4.802 -11.235 1.00 62.24 O ATOM 0 H GLU A 78 -2.812 -0.347 -8.464 1.00 60.22 H new ATOM 0 HA GLU A 78 -1.253 0.602 -9.654 1.00 13.53 H new ATOM 0 HB2 GLU A 78 -2.795 2.539 -9.839 1.00 35.10 H new ATOM 0 HB3 GLU A 78 -2.124 3.223 -8.372 1.00 35.10 H new ATOM 0 HG2 GLU A 78 0.070 3.465 -9.493 1.00 43.21 H new ATOM 0 HG3 GLU A 78 -0.609 2.792 -10.961 1.00 43.21 H new ATOM 196 N GLN A 79 -0.228 1.478 -6.696 1.00 13.43 N ATOM 197 CA GLN A 79 0.961 1.639 -5.876 1.00 72.25 C ATOM 198 C GLN A 79 1.774 0.357 -5.784 1.00 21.24 C ATOM 199 O GLN A 79 2.969 0.405 -5.606 1.00 4.41 O ATOM 200 CB GLN A 79 0.637 2.173 -4.485 1.00 50.23 C ATOM 201 CG GLN A 79 -0.170 3.458 -4.498 1.00 52.42 C ATOM 202 CD GLN A 79 -0.160 4.171 -3.167 1.00 20.44 C ATOM 203 OE1 GLN A 79 0.693 5.024 -2.925 1.00 73.41 O ATOM 204 NE2 GLN A 79 -1.062 3.828 -2.287 1.00 1.32 N ATOM 0 H GLN A 79 -1.107 1.552 -6.183 1.00 13.43 H new ATOM 0 HA GLN A 79 1.574 2.385 -6.381 1.00 72.25 H new ATOM 0 HB2 GLN A 79 0.084 1.413 -3.933 1.00 50.23 H new ATOM 0 HB3 GLN A 79 1.568 2.345 -3.945 1.00 50.23 H new ATOM 0 HG2 GLN A 79 0.228 4.123 -5.264 1.00 52.42 H new ATOM 0 HG3 GLN A 79 -1.199 3.232 -4.776 1.00 52.42 H new ATOM 0 HE21 GLN A 79 -1.756 3.117 -2.518 1.00 1.32 H new ATOM 0 HE22 GLN A 79 -1.073 4.271 -1.368 1.00 1.32 H new ATOM 213 N SER A 80 1.129 -0.780 -5.958 1.00 71.24 N ATOM 214 CA SER A 80 1.821 -2.054 -5.926 1.00 21.50 C ATOM 215 C SER A 80 2.738 -2.188 -7.153 1.00 53.35 C ATOM 216 O SER A 80 3.825 -2.773 -7.083 1.00 70.42 O ATOM 217 CB SER A 80 0.817 -3.196 -5.830 1.00 3.31 C ATOM 218 OG SER A 80 -0.037 -2.995 -4.702 1.00 14.45 O ATOM 0 H SER A 80 0.125 -0.848 -6.123 1.00 71.24 H new ATOM 0 HA SER A 80 2.453 -2.103 -5.039 1.00 21.50 H new ATOM 0 HB2 SER A 80 0.223 -3.248 -6.743 1.00 3.31 H new ATOM 0 HB3 SER A 80 1.342 -4.147 -5.736 1.00 3.31 H new ATOM 0 HG SER A 80 0.430 -2.455 -4.031 1.00 14.45 H new ATOM 224 N ALA A 81 2.321 -1.593 -8.259 1.00 23.33 N ATOM 225 CA ALA A 81 3.134 -1.565 -9.455 1.00 13.21 C ATOM 226 C ALA A 81 4.257 -0.550 -9.257 1.00 73.25 C ATOM 227 O ALA A 81 5.410 -0.758 -9.679 1.00 21.13 O ATOM 228 CB ALA A 81 2.282 -1.208 -10.655 1.00 50.54 C ATOM 0 H ALA A 81 1.420 -1.123 -8.349 1.00 23.33 H new ATOM 0 HA ALA A 81 3.568 -2.548 -9.638 1.00 13.21 H new ATOM 0 HB1 ALA A 81 2.904 -1.190 -11.550 1.00 50.54 H new ATOM 0 HB2 ALA A 81 1.494 -1.951 -10.776 1.00 50.54 H new ATOM 0 HB3 ALA A 81 1.834 -0.226 -10.504 1.00 50.54 H new ATOM 234 N ALA A 82 3.921 0.528 -8.558 1.00 73.20 N ATOM 235 CA ALA A 82 4.875 1.567 -8.225 1.00 44.22 C ATOM 236 C ALA A 82 5.962 1.011 -7.315 1.00 55.43 C ATOM 237 O ALA A 82 7.093 1.411 -7.409 1.00 53.40 O ATOM 238 CB ALA A 82 4.183 2.758 -7.578 1.00 71.34 C ATOM 0 H ALA A 82 2.979 0.702 -8.208 1.00 73.20 H new ATOM 0 HA ALA A 82 5.339 1.915 -9.148 1.00 44.22 H new ATOM 0 HB1 ALA A 82 4.922 3.522 -7.339 1.00 71.34 H new ATOM 0 HB2 ALA A 82 3.446 3.169 -8.268 1.00 71.34 H new ATOM 0 HB3 ALA A 82 3.684 2.436 -6.664 1.00 71.34 H new ATOM 244 N ILE A 83 5.598 0.049 -6.458 1.00 35.44 N ATOM 245 CA ILE A 83 6.563 -0.635 -5.574 1.00 42.54 C ATOM 246 C ILE A 83 7.613 -1.324 -6.429 1.00 40.43 C ATOM 247 O ILE A 83 8.804 -1.222 -6.173 1.00 42.41 O ATOM 248 CB ILE A 83 5.891 -1.716 -4.652 1.00 24.13 C ATOM 249 CG1 ILE A 83 4.834 -1.086 -3.746 1.00 43.53 C ATOM 250 CG2 ILE A 83 6.939 -2.448 -3.804 1.00 53.12 C ATOM 251 CD1 ILE A 83 4.119 -2.067 -2.837 1.00 5.14 C ATOM 0 H ILE A 83 4.637 -0.278 -6.354 1.00 35.44 H new ATOM 0 HA ILE A 83 7.001 0.126 -4.929 1.00 42.54 H new ATOM 0 HB ILE A 83 5.403 -2.441 -5.303 1.00 24.13 H new ATOM 0 HG12 ILE A 83 5.309 -0.321 -3.132 1.00 43.53 H new ATOM 0 HG13 ILE A 83 4.095 -0.581 -4.368 1.00 43.53 H new ATOM 0 HG21 ILE A 83 6.445 -3.190 -3.176 1.00 53.12 H new ATOM 0 HG22 ILE A 83 7.654 -2.945 -4.459 1.00 53.12 H new ATOM 0 HG23 ILE A 83 7.463 -1.730 -3.173 1.00 53.12 H new ATOM 0 HD11 ILE A 83 3.387 -1.534 -2.230 1.00 5.14 H new ATOM 0 HD12 ILE A 83 3.611 -2.819 -3.441 1.00 5.14 H new ATOM 0 HD13 ILE A 83 4.844 -2.555 -2.186 1.00 5.14 H new ATOM 263 N ARG A 84 7.144 -1.979 -7.474 1.00 60.30 N ATOM 264 CA ARG A 84 8.001 -2.700 -8.401 1.00 71.32 C ATOM 265 C ARG A 84 8.951 -1.731 -9.107 1.00 22.30 C ATOM 266 O ARG A 84 10.161 -1.982 -9.209 1.00 4.11 O ATOM 267 CB ARG A 84 7.152 -3.455 -9.421 1.00 32.44 C ATOM 268 CG ARG A 84 6.215 -4.486 -8.810 1.00 42.02 C ATOM 269 CD ARG A 84 5.314 -5.099 -9.868 1.00 1.52 C ATOM 270 NE ARG A 84 4.424 -6.146 -9.342 1.00 53.53 N ATOM 271 CZ ARG A 84 3.525 -6.835 -10.068 1.00 0.13 C ATOM 272 NH1 ARG A 84 3.383 -6.581 -11.377 1.00 55.12 N ATOM 273 NH2 ARG A 84 2.775 -7.774 -9.484 1.00 30.34 N ATOM 0 H ARG A 84 6.152 -2.027 -7.707 1.00 60.30 H new ATOM 0 HA ARG A 84 8.597 -3.421 -7.842 1.00 71.32 H new ATOM 0 HB2 ARG A 84 6.562 -2.736 -9.990 1.00 32.44 H new ATOM 0 HB3 ARG A 84 7.813 -3.955 -10.128 1.00 32.44 H new ATOM 0 HG2 ARG A 84 6.797 -5.269 -8.325 1.00 42.02 H new ATOM 0 HG3 ARG A 84 5.607 -4.016 -8.037 1.00 42.02 H new ATOM 0 HD2 ARG A 84 4.710 -4.312 -10.320 1.00 1.52 H new ATOM 0 HD3 ARG A 84 5.932 -5.522 -10.660 1.00 1.52 H new ATOM 0 HE ARG A 84 4.494 -6.367 -8.349 1.00 53.53 H new ATOM 0 HH11 ARG A 84 3.957 -5.865 -11.823 1.00 55.12 H new ATOM 0 HH12 ARG A 84 2.701 -7.104 -11.927 1.00 55.12 H new ATOM 0 HH21 ARG A 84 2.884 -7.968 -8.489 1.00 30.34 H new ATOM 0 HH22 ARG A 84 2.093 -8.297 -10.034 1.00 30.34 H new ATOM 287 N GLU A 85 8.419 -0.610 -9.558 1.00 1.34 N ATOM 288 CA GLU A 85 9.256 0.388 -10.205 1.00 33.31 C ATOM 289 C GLU A 85 10.165 1.132 -9.222 1.00 20.15 C ATOM 290 O GLU A 85 11.276 1.514 -9.574 1.00 63.11 O ATOM 291 CB GLU A 85 8.479 1.331 -11.115 1.00 53.32 C ATOM 292 CG GLU A 85 7.988 0.647 -12.387 1.00 35.11 C ATOM 293 CD GLU A 85 7.627 1.619 -13.485 1.00 62.21 C ATOM 294 OE1 GLU A 85 6.426 1.858 -13.733 1.00 52.55 O ATOM 295 OE2 GLU A 85 8.546 2.156 -14.135 1.00 30.40 O ATOM 0 H GLU A 85 7.430 -0.368 -9.491 1.00 1.34 H new ATOM 0 HA GLU A 85 9.918 -0.175 -10.863 1.00 33.31 H new ATOM 0 HB2 GLU A 85 7.625 1.734 -10.571 1.00 53.32 H new ATOM 0 HB3 GLU A 85 9.113 2.176 -11.383 1.00 53.32 H new ATOM 0 HG2 GLU A 85 8.762 -0.029 -12.750 1.00 35.11 H new ATOM 0 HG3 GLU A 85 7.117 0.037 -12.150 1.00 35.11 H new ATOM 302 N TRP A 86 9.704 1.315 -8.005 1.00 31.53 N ATOM 303 CA TRP A 86 10.508 1.887 -6.925 1.00 60.30 C ATOM 304 C TRP A 86 11.671 0.942 -6.617 1.00 11.12 C ATOM 305 O TRP A 86 12.816 1.368 -6.390 1.00 51.45 O ATOM 306 CB TRP A 86 9.622 2.102 -5.681 1.00 64.21 C ATOM 307 CG TRP A 86 10.352 2.490 -4.427 1.00 3.22 C ATOM 308 CD1 TRP A 86 10.642 3.744 -3.990 1.00 12.11 C ATOM 309 CD2 TRP A 86 10.858 1.596 -3.437 1.00 35.33 C ATOM 310 NE1 TRP A 86 11.317 3.680 -2.797 1.00 65.32 N ATOM 311 CE2 TRP A 86 11.461 2.370 -2.439 1.00 44.34 C ATOM 312 CE3 TRP A 86 10.862 0.212 -3.315 1.00 20.20 C ATOM 313 CZ2 TRP A 86 12.064 1.801 -1.327 1.00 62.44 C ATOM 314 CZ3 TRP A 86 11.458 -0.354 -2.219 1.00 60.11 C ATOM 315 CH2 TRP A 86 12.054 0.439 -1.237 1.00 23.43 C ATOM 0 H TRP A 86 8.754 1.072 -7.725 1.00 31.53 H new ATOM 0 HA TRP A 86 10.913 2.854 -7.225 1.00 60.30 H new ATOM 0 HB2 TRP A 86 8.889 2.876 -5.908 1.00 64.21 H new ATOM 0 HB3 TRP A 86 9.067 1.184 -5.488 1.00 64.21 H new ATOM 0 HD1 TRP A 86 10.380 4.656 -4.506 1.00 12.11 H new ATOM 0 HE1 TRP A 86 11.656 4.481 -2.264 1.00 65.32 H new ATOM 0 HE3 TRP A 86 10.403 -0.407 -4.071 1.00 20.20 H new ATOM 0 HZ2 TRP A 86 12.523 2.411 -0.563 1.00 62.44 H new ATOM 0 HZ3 TRP A 86 11.467 -1.429 -2.113 1.00 60.11 H new ATOM 0 HH2 TRP A 86 12.518 -0.036 -0.386 1.00 23.43 H new ATOM 326 N ALA A 87 11.373 -0.339 -6.629 1.00 32.03 N ATOM 327 CA ALA A 87 12.357 -1.372 -6.444 1.00 14.14 C ATOM 328 C ALA A 87 13.417 -1.263 -7.532 1.00 73.23 C ATOM 329 O ALA A 87 14.609 -1.283 -7.247 1.00 32.33 O ATOM 330 CB ALA A 87 11.681 -2.726 -6.474 1.00 2.01 C ATOM 0 H ALA A 87 10.427 -0.692 -6.770 1.00 32.03 H new ATOM 0 HA ALA A 87 12.844 -1.254 -5.476 1.00 14.14 H new ATOM 0 HB1 ALA A 87 12.427 -3.508 -6.334 1.00 2.01 H new ATOM 0 HB2 ALA A 87 10.942 -2.782 -5.675 1.00 2.01 H new ATOM 0 HB3 ALA A 87 11.186 -2.864 -7.435 1.00 2.01 H new ATOM 336 N ARG A 88 12.981 -1.114 -8.777 1.00 15.22 N ATOM 337 CA ARG A 88 13.888 -0.887 -9.897 1.00 12.12 C ATOM 338 C ARG A 88 14.657 0.429 -9.766 1.00 11.04 C ATOM 339 O ARG A 88 15.820 0.512 -10.149 1.00 52.15 O ATOM 340 CB ARG A 88 13.129 -0.920 -11.202 1.00 14.04 C ATOM 341 CG ARG A 88 12.724 -2.301 -11.646 1.00 51.11 C ATOM 342 CD ARG A 88 13.958 -3.155 -11.873 1.00 55.11 C ATOM 343 NE ARG A 88 13.696 -4.337 -12.681 1.00 2.30 N ATOM 344 CZ ARG A 88 14.463 -5.429 -12.696 1.00 60.44 C ATOM 345 NH1 ARG A 88 15.361 -5.643 -11.733 1.00 55.13 N ATOM 346 NH2 ARG A 88 14.299 -6.327 -13.655 1.00 3.11 N ATOM 0 H ARG A 88 11.996 -1.147 -9.038 1.00 15.22 H new ATOM 0 HA ARG A 88 14.622 -1.693 -9.884 1.00 12.12 H new ATOM 0 HB2 ARG A 88 12.234 -0.305 -11.105 1.00 14.04 H new ATOM 0 HB3 ARG A 88 13.745 -0.467 -11.979 1.00 14.04 H new ATOM 0 HG2 ARG A 88 12.086 -2.762 -10.892 1.00 51.11 H new ATOM 0 HG3 ARG A 88 12.140 -2.240 -12.564 1.00 51.11 H new ATOM 0 HD2 ARG A 88 14.725 -2.552 -12.360 1.00 55.11 H new ATOM 0 HD3 ARG A 88 14.361 -3.464 -10.908 1.00 55.11 H new ATOM 0 HE ARG A 88 12.868 -4.330 -13.277 1.00 2.30 H new ATOM 0 HH11 ARG A 88 15.467 -4.969 -10.975 1.00 55.13 H new ATOM 0 HH12 ARG A 88 15.942 -6.481 -11.754 1.00 55.13 H new ATOM 0 HH21 ARG A 88 13.591 -6.181 -14.375 1.00 3.11 H new ATOM 0 HH22 ARG A 88 14.881 -7.165 -13.674 1.00 3.11 H new ATOM 360 N ARG A 89 14.003 1.434 -9.209 1.00 63.01 N ATOM 361 CA ARG A 89 14.601 2.749 -8.973 1.00 54.23 C ATOM 362 C ARG A 89 15.795 2.600 -8.033 1.00 23.33 C ATOM 363 O ARG A 89 16.835 3.243 -8.210 1.00 34.33 O ATOM 364 CB ARG A 89 13.555 3.684 -8.355 1.00 45.04 C ATOM 365 CG ARG A 89 14.026 5.102 -8.097 1.00 5.34 C ATOM 366 CD ARG A 89 12.965 5.894 -7.347 1.00 14.43 C ATOM 367 NE ARG A 89 11.704 6.027 -8.100 1.00 42.30 N ATOM 368 CZ ARG A 89 10.497 6.189 -7.538 1.00 51.42 C ATOM 369 NH1 ARG A 89 10.373 6.208 -6.211 1.00 64.40 N ATOM 370 NH2 ARG A 89 9.422 6.327 -8.307 1.00 22.55 N ATOM 0 H ARG A 89 13.032 1.365 -8.903 1.00 63.01 H new ATOM 0 HA ARG A 89 14.941 3.174 -9.917 1.00 54.23 H new ATOM 0 HB2 ARG A 89 12.689 3.721 -9.016 1.00 45.04 H new ATOM 0 HB3 ARG A 89 13.218 3.253 -7.412 1.00 45.04 H new ATOM 0 HG2 ARG A 89 14.950 5.084 -7.519 1.00 5.34 H new ATOM 0 HG3 ARG A 89 14.252 5.593 -9.043 1.00 5.34 H new ATOM 0 HD2 ARG A 89 12.762 5.407 -6.393 1.00 14.43 H new ATOM 0 HD3 ARG A 89 13.353 6.887 -7.121 1.00 14.43 H new ATOM 0 HE ARG A 89 11.753 5.993 -9.118 1.00 42.30 H new ATOM 0 HH11 ARG A 89 11.197 6.099 -5.620 1.00 64.40 H new ATOM 0 HH12 ARG A 89 9.454 6.331 -5.786 1.00 64.40 H new ATOM 0 HH21 ARG A 89 9.516 6.310 -9.323 1.00 22.55 H new ATOM 0 HH22 ARG A 89 8.503 6.450 -7.882 1.00 22.55 H new ATOM 384 N ASN A 90 15.634 1.739 -7.053 1.00 32.33 N ATOM 385 CA ASN A 90 16.697 1.429 -6.107 1.00 60.00 C ATOM 386 C ASN A 90 17.696 0.449 -6.710 1.00 41.31 C ATOM 387 O ASN A 90 18.897 0.481 -6.401 1.00 35.11 O ATOM 388 CB ASN A 90 16.126 0.888 -4.793 1.00 61.35 C ATOM 389 CG ASN A 90 15.509 1.974 -3.937 1.00 72.02 C ATOM 390 OD1 ASN A 90 16.176 2.578 -3.109 1.00 62.22 O ATOM 391 ND2 ASN A 90 14.251 2.226 -4.119 1.00 11.52 N ATOM 0 H ASN A 90 14.766 1.231 -6.885 1.00 32.33 H new ATOM 0 HA ASN A 90 17.226 2.356 -5.885 1.00 60.00 H new ATOM 0 HB2 ASN A 90 15.373 0.131 -5.012 1.00 61.35 H new ATOM 0 HB3 ASN A 90 16.920 0.395 -4.232 1.00 61.35 H new ATOM 0 HD21 ASN A 90 13.790 2.946 -3.563 1.00 11.52 H new ATOM 0 HD22 ASN A 90 13.722 1.704 -4.818 1.00 11.52 H new ATOM 398 N GLY A 91 17.205 -0.404 -7.572 1.00 50.32 N ATOM 399 CA GLY A 91 18.046 -1.355 -8.258 1.00 33.31 C ATOM 400 C GLY A 91 17.874 -2.762 -7.729 1.00 42.43 C ATOM 401 O GLY A 91 18.797 -3.571 -7.782 1.00 53.52 O ATOM 0 H GLY A 91 16.217 -0.460 -7.818 1.00 50.32 H new ATOM 0 HA2 GLY A 91 17.814 -1.339 -9.323 1.00 33.31 H new ATOM 0 HA3 GLY A 91 19.089 -1.055 -8.154 1.00 33.31 H new ATOM 405 N HIS A 92 16.695 -3.061 -7.224 1.00 4.31 N ATOM 406 CA HIS A 92 16.407 -4.383 -6.691 1.00 71.01 C ATOM 407 C HIS A 92 16.082 -5.333 -7.835 1.00 35.14 C ATOM 408 O HIS A 92 15.795 -4.896 -8.963 1.00 73.14 O ATOM 409 CB HIS A 92 15.216 -4.365 -5.709 1.00 21.25 C ATOM 410 CG HIS A 92 15.337 -3.440 -4.526 1.00 20.43 C ATOM 411 ND1 HIS A 92 16.526 -2.968 -4.015 1.00 60.51 N ATOM 412 CD2 HIS A 92 14.365 -2.890 -3.757 1.00 20.53 C ATOM 413 CE1 HIS A 92 16.248 -2.168 -2.987 1.00 71.04 C ATOM 414 NE2 HIS A 92 14.949 -2.089 -2.786 1.00 32.44 N ATOM 0 H HIS A 92 15.915 -2.405 -7.170 1.00 4.31 H new ATOM 0 HA HIS A 92 17.292 -4.717 -6.149 1.00 71.01 H new ATOM 0 HB2 HIS A 92 14.319 -4.093 -6.265 1.00 21.25 H new ATOM 0 HB3 HIS A 92 15.065 -5.378 -5.336 1.00 21.25 H new ATOM 0 HD2 HIS A 92 13.304 -3.050 -3.881 1.00 20.53 H new ATOM 0 HE1 HIS A 92 16.990 -1.652 -2.396 1.00 71.04 H new ATOM 0 HE2 HIS A 92 14.470 -1.550 -2.065 1.00 32.44 H new ATOM 422 N ASN A 93 16.059 -6.612 -7.535 1.00 12.11 N ATOM 423 CA ASN A 93 15.807 -7.655 -8.535 1.00 23.25 C ATOM 424 C ASN A 93 14.328 -7.973 -8.627 1.00 13.04 C ATOM 425 O ASN A 93 13.933 -9.047 -9.090 1.00 22.14 O ATOM 426 CB ASN A 93 16.599 -8.930 -8.209 1.00 30.41 C ATOM 427 CG ASN A 93 18.096 -8.730 -8.259 1.00 40.31 C ATOM 428 OD1 ASN A 93 18.715 -8.880 -9.305 1.00 33.51 O ATOM 429 ND2 ASN A 93 18.689 -8.418 -7.143 1.00 43.32 N ATOM 0 H ASN A 93 16.213 -6.971 -6.593 1.00 12.11 H new ATOM 0 HA ASN A 93 16.141 -7.274 -9.500 1.00 23.25 H new ATOM 0 HB2 ASN A 93 16.319 -9.280 -7.216 1.00 30.41 H new ATOM 0 HB3 ASN A 93 16.320 -9.713 -8.914 1.00 30.41 H new ATOM 0 HD21 ASN A 93 19.701 -8.291 -7.121 1.00 43.32 H new ATOM 0 HD22 ASN A 93 18.142 -8.301 -6.290 1.00 43.32 H new ATOM 436 N VAL A 94 13.520 -7.031 -8.234 1.00 43.42 N ATOM 437 CA VAL A 94 12.086 -7.183 -8.258 1.00 13.25 C ATOM 438 C VAL A 94 11.596 -6.905 -9.660 1.00 33.24 C ATOM 439 O VAL A 94 11.913 -5.859 -10.240 1.00 71.21 O ATOM 440 CB VAL A 94 11.401 -6.211 -7.267 1.00 64.32 C ATOM 441 CG1 VAL A 94 9.885 -6.399 -7.255 1.00 73.42 C ATOM 442 CG2 VAL A 94 11.977 -6.385 -5.873 1.00 50.31 C ATOM 0 H VAL A 94 13.836 -6.127 -7.884 1.00 43.42 H new ATOM 0 HA VAL A 94 11.834 -8.200 -7.958 1.00 13.25 H new ATOM 0 HB VAL A 94 11.601 -5.194 -7.603 1.00 64.32 H new ATOM 0 HG11 VAL A 94 9.437 -5.700 -6.548 1.00 73.42 H new ATOM 0 HG12 VAL A 94 9.487 -6.211 -8.252 1.00 73.42 H new ATOM 0 HG13 VAL A 94 9.647 -7.420 -6.956 1.00 73.42 H new ATOM 0 HG21 VAL A 94 11.485 -5.695 -5.187 1.00 50.31 H new ATOM 0 HG22 VAL A 94 11.813 -7.409 -5.537 1.00 50.31 H new ATOM 0 HG23 VAL A 94 13.047 -6.176 -5.893 1.00 50.31 H new ATOM 452 N SER A 95 10.866 -7.834 -10.211 1.00 62.42 N ATOM 453 CA SER A 95 10.367 -7.682 -11.528 1.00 33.01 C ATOM 454 C SER A 95 9.170 -6.744 -11.524 1.00 52.22 C ATOM 455 O SER A 95 8.434 -6.639 -10.531 1.00 1.53 O ATOM 456 CB SER A 95 9.983 -9.043 -12.119 1.00 51.22 C ATOM 457 OG SER A 95 9.560 -8.920 -13.472 1.00 40.32 O ATOM 0 H SER A 95 10.607 -8.709 -9.754 1.00 62.42 H new ATOM 0 HA SER A 95 11.149 -7.250 -12.152 1.00 33.01 H new ATOM 0 HB2 SER A 95 10.836 -9.720 -12.063 1.00 51.22 H new ATOM 0 HB3 SER A 95 9.184 -9.487 -11.525 1.00 51.22 H new ATOM 0 HG SER A 95 9.323 -9.804 -13.822 1.00 40.32 H new ATOM 463 N THR A 96 8.984 -6.088 -12.631 1.00 63.41 N ATOM 464 CA THR A 96 7.906 -5.189 -12.849 1.00 0.25 C ATOM 465 C THR A 96 6.600 -5.963 -13.036 1.00 41.21 C ATOM 466 O THR A 96 5.501 -5.423 -12.876 1.00 11.44 O ATOM 467 CB THR A 96 8.236 -4.374 -14.089 1.00 64.31 C ATOM 468 OG1 THR A 96 8.848 -5.265 -15.051 1.00 41.32 O ATOM 469 CG2 THR A 96 9.209 -3.247 -13.744 1.00 2.22 C ATOM 0 H THR A 96 9.607 -6.173 -13.434 1.00 63.41 H new ATOM 0 HA THR A 96 7.772 -4.530 -11.991 1.00 0.25 H new ATOM 0 HB THR A 96 7.328 -3.927 -14.495 1.00 64.31 H new ATOM 0 HG1 THR A 96 9.071 -4.765 -15.864 1.00 41.32 H new ATOM 0 HG21 THR A 96 9.435 -2.673 -14.643 1.00 2.22 H new ATOM 0 HG22 THR A 96 8.757 -2.592 -12.999 1.00 2.22 H new ATOM 0 HG23 THR A 96 10.130 -3.671 -13.343 1.00 2.22 H new ATOM 477 N ARG A 97 6.733 -7.246 -13.360 1.00 40.03 N ATOM 478 CA ARG A 97 5.606 -8.135 -13.540 1.00 2.23 C ATOM 479 C ARG A 97 5.975 -9.508 -13.009 1.00 22.23 C ATOM 480 O ARG A 97 6.546 -10.341 -13.729 1.00 1.21 O ATOM 481 CB ARG A 97 5.157 -8.191 -15.019 1.00 51.22 C ATOM 482 CG ARG A 97 4.674 -6.845 -15.529 1.00 65.45 C ATOM 483 CD ARG A 97 4.290 -6.843 -16.981 1.00 1.31 C ATOM 484 NE ARG A 97 3.861 -5.501 -17.376 1.00 53.12 N ATOM 485 CZ ARG A 97 3.470 -5.125 -18.591 1.00 72.01 C ATOM 486 NH1 ARG A 97 3.493 -5.982 -19.609 1.00 61.53 N ATOM 487 NH2 ARG A 97 3.070 -3.871 -18.792 1.00 13.22 N ATOM 0 H ARG A 97 7.637 -7.695 -13.505 1.00 40.03 H new ATOM 0 HA ARG A 97 4.753 -7.755 -12.978 1.00 2.23 H new ATOM 0 HB2 ARG A 97 5.988 -8.533 -15.635 1.00 51.22 H new ATOM 0 HB3 ARG A 97 4.358 -8.925 -15.126 1.00 51.22 H new ATOM 0 HG2 ARG A 97 3.815 -6.531 -14.936 1.00 65.45 H new ATOM 0 HG3 ARG A 97 5.459 -6.105 -15.370 1.00 65.45 H new ATOM 0 HD2 ARG A 97 5.136 -7.159 -17.591 1.00 1.31 H new ATOM 0 HD3 ARG A 97 3.486 -7.558 -17.155 1.00 1.31 H new ATOM 0 HE ARG A 97 3.862 -4.785 -16.650 1.00 53.12 H new ATOM 0 HH11 ARG A 97 3.813 -6.939 -19.463 1.00 61.53 H new ATOM 0 HH12 ARG A 97 3.191 -5.681 -20.536 1.00 61.53 H new ATOM 0 HH21 ARG A 97 3.065 -3.207 -18.018 1.00 13.22 H new ATOM 0 HH22 ARG A 97 2.769 -3.574 -19.720 1.00 13.22 H new ATOM 501 N GLY A 98 5.726 -9.704 -11.737 1.00 1.15 N ATOM 502 CA GLY A 98 6.058 -10.936 -11.081 1.00 63.21 C ATOM 503 C GLY A 98 5.666 -10.888 -9.625 1.00 64.00 C ATOM 504 O GLY A 98 4.610 -10.358 -9.289 1.00 42.44 O ATOM 0 H GLY A 98 5.287 -9.011 -11.131 1.00 1.15 H new ATOM 0 HA2 GLY A 98 5.548 -11.764 -11.573 1.00 63.21 H new ATOM 0 HA3 GLY A 98 7.128 -11.123 -11.169 1.00 63.21 H new ATOM 508 N ARG A 99 6.521 -11.387 -8.766 1.00 34.23 N ATOM 509 CA ARG A 99 6.238 -11.436 -7.340 1.00 61.22 C ATOM 510 C ARG A 99 6.923 -10.266 -6.630 1.00 2.34 C ATOM 511 O ARG A 99 8.076 -9.936 -6.933 1.00 33.12 O ATOM 512 CB ARG A 99 6.728 -12.771 -6.748 1.00 43.22 C ATOM 513 CG ARG A 99 6.342 -12.999 -5.291 1.00 42.55 C ATOM 514 CD ARG A 99 4.834 -13.080 -5.149 1.00 0.43 C ATOM 515 NE ARG A 99 4.401 -13.289 -3.772 1.00 24.53 N ATOM 516 CZ ARG A 99 3.177 -13.701 -3.425 1.00 2.22 C ATOM 517 NH1 ARG A 99 2.303 -14.049 -4.363 1.00 13.10 N ATOM 518 NH2 ARG A 99 2.832 -13.773 -2.142 1.00 3.03 N ATOM 0 H ARG A 99 7.430 -11.770 -9.027 1.00 34.23 H new ATOM 0 HA ARG A 99 5.161 -11.359 -7.192 1.00 61.22 H new ATOM 0 HB2 ARG A 99 6.328 -13.588 -7.348 1.00 43.22 H new ATOM 0 HB3 ARG A 99 7.814 -12.815 -6.834 1.00 43.22 H new ATOM 0 HG2 ARG A 99 6.798 -13.920 -4.927 1.00 42.55 H new ATOM 0 HG3 ARG A 99 6.728 -12.187 -4.675 1.00 42.55 H new ATOM 0 HD2 ARG A 99 4.389 -12.160 -5.528 1.00 0.43 H new ATOM 0 HD3 ARG A 99 4.460 -13.894 -5.769 1.00 0.43 H new ATOM 0 HE ARG A 99 5.074 -13.110 -3.027 1.00 24.53 H new ATOM 0 HH11 ARG A 99 2.566 -14.002 -5.347 1.00 13.10 H new ATOM 0 HH12 ARG A 99 1.369 -14.363 -4.099 1.00 13.10 H new ATOM 0 HH21 ARG A 99 3.502 -13.513 -1.418 1.00 3.03 H new ATOM 0 HH22 ARG A 99 1.897 -14.088 -1.882 1.00 3.03 H new ATOM 532 N ILE A 100 6.226 -9.638 -5.712 1.00 53.02 N ATOM 533 CA ILE A 100 6.791 -8.530 -4.974 1.00 62.51 C ATOM 534 C ILE A 100 7.209 -9.006 -3.586 1.00 74.31 C ATOM 535 O ILE A 100 6.374 -9.520 -2.835 1.00 65.12 O ATOM 536 CB ILE A 100 5.781 -7.377 -4.781 1.00 63.53 C ATOM 537 CG1 ILE A 100 5.151 -6.958 -6.106 1.00 41.42 C ATOM 538 CG2 ILE A 100 6.496 -6.188 -4.149 1.00 22.53 C ATOM 539 CD1 ILE A 100 4.046 -5.926 -5.951 1.00 60.41 C ATOM 0 H ILE A 100 5.267 -9.874 -5.458 1.00 53.02 H new ATOM 0 HA ILE A 100 7.640 -8.164 -5.552 1.00 62.51 H new ATOM 0 HB ILE A 100 4.980 -7.725 -4.128 1.00 63.53 H new ATOM 0 HG12 ILE A 100 5.927 -6.554 -6.756 1.00 41.42 H new ATOM 0 HG13 ILE A 100 4.747 -7.840 -6.602 1.00 41.42 H new ATOM 0 HG21 ILE A 100 5.789 -5.370 -4.010 1.00 22.53 H new ATOM 0 HG22 ILE A 100 6.906 -6.482 -3.183 1.00 22.53 H new ATOM 0 HG23 ILE A 100 7.305 -5.861 -4.802 1.00 22.53 H new ATOM 0 HD11 ILE A 100 3.643 -5.674 -6.932 1.00 60.41 H new ATOM 0 HD12 ILE A 100 3.252 -6.335 -5.327 1.00 60.41 H new ATOM 0 HD13 ILE A 100 4.450 -5.028 -5.483 1.00 60.41 H new ATOM 551 N PRO A 101 8.496 -8.895 -3.243 1.00 0.40 N ATOM 552 CA PRO A 101 8.987 -9.205 -1.904 1.00 62.51 C ATOM 553 C PRO A 101 8.327 -8.345 -0.841 1.00 50.33 C ATOM 554 O PRO A 101 8.297 -7.119 -0.943 1.00 23.12 O ATOM 555 CB PRO A 101 10.489 -8.928 -1.993 1.00 71.14 C ATOM 556 CG PRO A 101 10.803 -9.024 -3.434 1.00 74.41 C ATOM 557 CD PRO A 101 9.591 -8.500 -4.140 1.00 52.33 C ATOM 0 HA PRO A 101 8.762 -10.230 -1.610 1.00 62.51 H new ATOM 0 HB2 PRO A 101 10.734 -7.942 -1.599 1.00 71.14 H new ATOM 0 HB3 PRO A 101 11.061 -9.653 -1.414 1.00 71.14 H new ATOM 0 HG2 PRO A 101 11.687 -8.438 -3.683 1.00 74.41 H new ATOM 0 HG3 PRO A 101 11.012 -10.054 -3.723 1.00 74.41 H new ATOM 0 HD2 PRO A 101 9.636 -7.419 -4.272 1.00 52.33 H new ATOM 0 HD3 PRO A 101 9.480 -8.938 -5.132 1.00 52.33 H new ATOM 565 N ALA A 102 7.789 -9.004 0.171 1.00 33.00 N ATOM 566 CA ALA A 102 7.107 -8.352 1.289 1.00 55.30 C ATOM 567 C ALA A 102 8.064 -7.417 2.017 1.00 74.12 C ATOM 568 O ALA A 102 7.672 -6.363 2.516 1.00 51.22 O ATOM 569 CB ALA A 102 6.543 -9.397 2.240 1.00 24.34 C ATOM 0 H ALA A 102 7.811 -10.021 0.245 1.00 33.00 H new ATOM 0 HA ALA A 102 6.279 -7.759 0.901 1.00 55.30 H new ATOM 0 HB1 ALA A 102 6.038 -8.900 3.068 1.00 24.34 H new ATOM 0 HB2 ALA A 102 5.832 -10.028 1.707 1.00 24.34 H new ATOM 0 HB3 ALA A 102 7.355 -10.013 2.627 1.00 24.34 H new ATOM 575 N ASP A 103 9.323 -7.806 2.031 1.00 54.32 N ATOM 576 CA ASP A 103 10.410 -6.999 2.572 1.00 71.43 C ATOM 577 C ASP A 103 10.544 -5.706 1.810 1.00 10.12 C ATOM 578 O ASP A 103 10.740 -4.629 2.396 1.00 65.13 O ATOM 579 CB ASP A 103 11.734 -7.761 2.508 1.00 22.15 C ATOM 580 CG ASP A 103 11.958 -8.496 1.213 1.00 60.12 C ATOM 581 OD1 ASP A 103 12.705 -7.998 0.353 1.00 53.33 O ATOM 582 OD2 ASP A 103 11.364 -9.598 1.033 1.00 13.03 O ATOM 0 H ASP A 103 9.630 -8.706 1.662 1.00 54.32 H new ATOM 0 HA ASP A 103 10.173 -6.779 3.613 1.00 71.43 H new ATOM 0 HB2 ASP A 103 12.553 -7.058 2.661 1.00 22.15 H new ATOM 0 HB3 ASP A 103 11.770 -8.476 3.330 1.00 22.15 H new ATOM 587 N VAL A 104 10.400 -5.808 0.514 1.00 54.04 N ATOM 588 CA VAL A 104 10.480 -4.670 -0.368 1.00 34.11 C ATOM 589 C VAL A 104 9.238 -3.788 -0.204 1.00 25.02 C ATOM 590 O VAL A 104 9.322 -2.563 -0.247 1.00 75.51 O ATOM 591 CB VAL A 104 10.655 -5.169 -1.813 1.00 24.12 C ATOM 592 CG1 VAL A 104 10.245 -4.130 -2.851 1.00 54.00 C ATOM 593 CG2 VAL A 104 12.100 -5.572 -2.042 1.00 23.13 C ATOM 0 H VAL A 104 10.222 -6.691 0.036 1.00 54.04 H new ATOM 0 HA VAL A 104 11.343 -4.053 -0.115 1.00 34.11 H new ATOM 0 HB VAL A 104 9.995 -6.027 -1.938 1.00 24.12 H new ATOM 0 HG11 VAL A 104 10.390 -4.538 -3.851 1.00 54.00 H new ATOM 0 HG12 VAL A 104 9.195 -3.873 -2.713 1.00 54.00 H new ATOM 0 HG13 VAL A 104 10.857 -3.236 -2.732 1.00 54.00 H new ATOM 0 HG21 VAL A 104 12.221 -5.925 -3.066 1.00 23.13 H new ATOM 0 HG22 VAL A 104 12.748 -4.712 -1.875 1.00 23.13 H new ATOM 0 HG23 VAL A 104 12.370 -6.369 -1.349 1.00 23.13 H new ATOM 603 N ILE A 105 8.104 -4.422 0.026 1.00 40.14 N ATOM 604 CA ILE A 105 6.856 -3.710 0.279 1.00 3.13 C ATOM 605 C ILE A 105 6.981 -2.894 1.562 1.00 62.45 C ATOM 606 O ILE A 105 6.618 -1.720 1.602 1.00 22.34 O ATOM 607 CB ILE A 105 5.655 -4.688 0.379 1.00 51.11 C ATOM 608 CG1 ILE A 105 5.511 -5.448 -0.936 1.00 74.44 C ATOM 609 CG2 ILE A 105 4.363 -3.945 0.718 1.00 72.52 C ATOM 610 CD1 ILE A 105 4.391 -6.471 -0.961 1.00 12.55 C ATOM 0 H ILE A 105 8.017 -5.438 0.044 1.00 40.14 H new ATOM 0 HA ILE A 105 6.668 -3.041 -0.561 1.00 3.13 H new ATOM 0 HB ILE A 105 5.845 -5.396 1.186 1.00 51.11 H new ATOM 0 HG12 ILE A 105 5.345 -4.729 -1.738 1.00 74.44 H new ATOM 0 HG13 ILE A 105 6.452 -5.955 -1.151 1.00 74.44 H new ATOM 0 HG21 ILE A 105 3.540 -4.657 0.781 1.00 72.52 H new ATOM 0 HG22 ILE A 105 4.477 -3.436 1.675 1.00 72.52 H new ATOM 0 HG23 ILE A 105 4.150 -3.212 -0.060 1.00 72.52 H new ATOM 0 HD11 ILE A 105 4.366 -6.960 -1.935 1.00 12.55 H new ATOM 0 HD12 ILE A 105 4.562 -7.217 -0.185 1.00 12.55 H new ATOM 0 HD13 ILE A 105 3.439 -5.972 -0.781 1.00 12.55 H new ATOM 622 N ASP A 106 7.555 -3.511 2.583 1.00 51.02 N ATOM 623 CA ASP A 106 7.794 -2.850 3.863 1.00 42.32 C ATOM 624 C ASP A 106 8.707 -1.670 3.671 1.00 52.31 C ATOM 625 O ASP A 106 8.438 -0.576 4.176 1.00 10.01 O ATOM 626 CB ASP A 106 8.412 -3.816 4.873 1.00 22.24 C ATOM 627 CG ASP A 106 8.898 -3.117 6.134 1.00 12.15 C ATOM 628 OD1 ASP A 106 10.134 -2.984 6.307 1.00 1.23 O ATOM 629 OD2 ASP A 106 8.051 -2.691 6.972 1.00 3.25 O ATOM 0 H ASP A 106 7.869 -4.481 2.551 1.00 51.02 H new ATOM 0 HA ASP A 106 6.834 -2.510 4.252 1.00 42.32 H new ATOM 0 HB2 ASP A 106 7.675 -4.573 5.143 1.00 22.24 H new ATOM 0 HB3 ASP A 106 9.248 -4.337 4.406 1.00 22.24 H new ATOM 634 N ALA A 107 9.758 -1.898 2.907 1.00 11.02 N ATOM 635 CA ALA A 107 10.729 -0.883 2.579 1.00 32.41 C ATOM 636 C ALA A 107 10.058 0.288 1.865 1.00 60.53 C ATOM 637 O ALA A 107 10.270 1.435 2.227 1.00 2.43 O ATOM 638 CB ALA A 107 11.829 -1.482 1.724 1.00 45.15 C ATOM 0 H ALA A 107 9.960 -2.808 2.493 1.00 11.02 H new ATOM 0 HA ALA A 107 11.172 -0.503 3.499 1.00 32.41 H new ATOM 0 HB1 ALA A 107 12.560 -0.711 1.479 1.00 45.15 H new ATOM 0 HB2 ALA A 107 12.320 -2.286 2.273 1.00 45.15 H new ATOM 0 HB3 ALA A 107 11.399 -1.880 0.805 1.00 45.15 H new ATOM 644 N TYR A 108 9.225 -0.022 0.879 1.00 24.13 N ATOM 645 CA TYR A 108 8.478 0.980 0.125 1.00 71.12 C ATOM 646 C TYR A 108 7.549 1.766 1.041 1.00 41.22 C ATOM 647 O TYR A 108 7.485 2.986 0.973 1.00 11.34 O ATOM 648 CB TYR A 108 7.666 0.306 -0.999 1.00 33.44 C ATOM 649 CG TYR A 108 6.799 1.258 -1.806 1.00 70.34 C ATOM 650 CD1 TYR A 108 5.463 1.482 -1.476 1.00 0.35 C ATOM 651 CD2 TYR A 108 7.317 1.929 -2.890 1.00 43.13 C ATOM 652 CE1 TYR A 108 4.684 2.351 -2.212 1.00 72.44 C ATOM 653 CE2 TYR A 108 6.550 2.796 -3.633 1.00 40.32 C ATOM 654 CZ TYR A 108 5.233 3.006 -3.293 1.00 71.05 C ATOM 655 OH TYR A 108 4.465 3.879 -4.029 1.00 75.34 O ATOM 0 H TYR A 108 9.047 -0.980 0.578 1.00 24.13 H new ATOM 0 HA TYR A 108 9.192 1.674 -0.319 1.00 71.12 H new ATOM 0 HB2 TYR A 108 8.355 -0.200 -1.675 1.00 33.44 H new ATOM 0 HB3 TYR A 108 7.029 -0.462 -0.560 1.00 33.44 H new ATOM 0 HD1 TYR A 108 5.031 0.967 -0.631 1.00 0.35 H new ATOM 0 HD2 TYR A 108 8.350 1.771 -3.164 1.00 43.13 H new ATOM 0 HE1 TYR A 108 3.651 2.517 -1.943 1.00 72.44 H new ATOM 0 HE2 TYR A 108 6.980 3.310 -4.480 1.00 40.32 H new ATOM 0 HH TYR A 108 5.004 4.257 -4.755 1.00 75.34 H new ATOM 665 N HIS A 109 6.841 1.062 1.894 1.00 15.45 N ATOM 666 CA HIS A 109 5.908 1.683 2.827 1.00 12.30 C ATOM 667 C HIS A 109 6.602 2.482 3.918 1.00 15.34 C ATOM 668 O HIS A 109 6.007 3.370 4.519 1.00 64.02 O ATOM 669 CB HIS A 109 4.934 0.660 3.418 1.00 2.30 C ATOM 670 CG HIS A 109 3.804 0.296 2.503 1.00 71.35 C ATOM 671 ND1 HIS A 109 2.515 0.742 2.672 1.00 3.12 N ATOM 672 CD2 HIS A 109 3.782 -0.492 1.403 1.00 74.20 C ATOM 673 CE1 HIS A 109 1.766 0.227 1.700 1.00 1.02 C ATOM 674 NE2 HIS A 109 2.489 -0.535 0.895 1.00 51.03 N ATOM 0 H HIS A 109 6.890 0.046 1.967 1.00 15.45 H new ATOM 0 HA HIS A 109 5.329 2.398 2.243 1.00 12.30 H new ATOM 0 HB2 HIS A 109 5.485 -0.244 3.676 1.00 2.30 H new ATOM 0 HB3 HIS A 109 4.523 1.058 4.346 1.00 2.30 H new ATOM 0 HD2 HIS A 109 4.635 -1.006 0.986 1.00 74.20 H new ATOM 0 HE1 HIS A 109 0.708 0.407 1.583 1.00 1.02 H new ATOM 0 HE2 HIS A 109 2.165 -1.047 0.074 1.00 51.03 H new ATOM 682 N ALA A 110 7.841 2.161 4.189 1.00 53.34 N ATOM 683 CA ALA A 110 8.608 2.914 5.152 1.00 62.43 C ATOM 684 C ALA A 110 9.256 4.111 4.477 1.00 73.22 C ATOM 685 O ALA A 110 9.498 5.135 5.111 1.00 3.12 O ATOM 686 CB ALA A 110 9.655 2.040 5.813 1.00 72.22 C ATOM 0 H ALA A 110 8.342 1.384 3.758 1.00 53.34 H new ATOM 0 HA ALA A 110 7.933 3.272 5.930 1.00 62.43 H new ATOM 0 HB1 ALA A 110 10.220 2.631 6.534 1.00 72.22 H new ATOM 0 HB2 ALA A 110 9.166 1.211 6.326 1.00 72.22 H new ATOM 0 HB3 ALA A 110 10.333 1.648 5.055 1.00 72.22 H new ATOM 692 N ALA A 111 9.530 3.974 3.196 1.00 61.15 N ATOM 693 CA ALA A 111 10.141 5.025 2.413 1.00 44.31 C ATOM 694 C ALA A 111 9.109 6.038 1.951 1.00 33.22 C ATOM 695 O ALA A 111 7.904 5.746 1.859 1.00 50.22 O ATOM 696 CB ALA A 111 10.876 4.443 1.216 1.00 72.14 C ATOM 0 H ALA A 111 9.333 3.125 2.667 1.00 61.15 H new ATOM 0 HA ALA A 111 10.860 5.539 3.052 1.00 44.31 H new ATOM 0 HB1 ALA A 111 11.329 5.250 0.640 1.00 72.14 H new ATOM 0 HB2 ALA A 111 11.655 3.763 1.562 1.00 72.14 H new ATOM 0 HB3 ALA A 111 10.172 3.898 0.587 1.00 72.14 H new ATOM 702 N ASP A 112 9.567 7.206 1.658 1.00 64.12 N ATOM 703 CA ASP A 112 8.722 8.268 1.206 1.00 20.30 C ATOM 704 C ASP A 112 9.342 8.895 0.006 1.00 22.40 C ATOM 705 O ASP A 112 8.862 8.677 -1.100 1.00 41.33 O ATOM 706 CB ASP A 112 8.513 9.299 2.300 1.00 13.32 C ATOM 707 CG ASP A 112 7.734 10.496 1.824 1.00 5.22 C ATOM 708 OD1 ASP A 112 8.306 11.613 1.740 1.00 62.24 O ATOM 709 OD2 ASP A 112 6.541 10.366 1.550 1.00 5.41 O ATOM 710 OXT ASP A 112 10.394 9.524 0.145 1.00 38.83 O ATOM 0 H ASP A 112 10.553 7.459 1.725 1.00 64.12 H new ATOM 0 HA ASP A 112 7.743 7.865 0.946 1.00 20.30 H new ATOM 0 HB2 ASP A 112 7.987 8.836 3.135 1.00 13.32 H new ATOM 0 HB3 ASP A 112 9.482 9.627 2.676 1.00 13.32 H new TER 715 ASP A 112