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 157:sc= 0 (180deg=-0.304) 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 X(o=0,f=0) USER MOD Single : A 80 SER OG : rot -177:sc= 0.722 USER MOD Single : A 90 ASN : amide:sc= 1 K(o=1,f=-0.0012) USER MOD Single : A 92 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.38) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot -108:sc= 1.29 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.294 F(o=-1.3,f=0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -1.305 -9.683 0.782 1.00 11.00 N ATOM 2 CA MET A 65 -0.939 -9.414 -0.595 1.00 43.05 C ATOM 3 C MET A 65 -2.157 -9.569 -1.475 1.00 53.32 C ATOM 4 O MET A 65 -2.926 -10.520 -1.331 1.00 3.10 O ATOM 5 CB MET A 65 0.193 -10.344 -1.061 1.00 23.30 C ATOM 6 CG MET A 65 0.607 -10.151 -2.520 1.00 50.44 C ATOM 7 SD MET A 65 1.200 -8.483 -2.865 1.00 42.22 S ATOM 8 CE MET A 65 1.523 -8.605 -4.624 1.00 25.41 C ATOM 0 HA MET A 65 -0.570 -8.391 -0.668 1.00 43.05 H new ATOM 0 HB2 MET A 65 1.063 -10.184 -0.425 1.00 23.30 H new ATOM 0 HB3 MET A 65 -0.121 -11.378 -0.919 1.00 23.30 H new ATOM 0 HG2 MET A 65 1.389 -10.868 -2.769 1.00 50.44 H new ATOM 0 HG3 MET A 65 -0.243 -10.370 -3.166 1.00 50.44 H new ATOM 0 HE1 MET A 65 1.497 -7.610 -5.069 1.00 25.41 H new ATOM 0 HE2 MET A 65 2.506 -9.048 -4.784 1.00 25.41 H new ATOM 0 HE3 MET A 65 0.763 -9.231 -5.091 1.00 25.41 H new ATOM 18 N SER A 66 -2.346 -8.624 -2.338 1.00 72.43 N ATOM 19 CA SER A 66 -3.424 -8.596 -3.262 1.00 53.01 C ATOM 20 C SER A 66 -2.931 -7.780 -4.440 1.00 42.34 C ATOM 21 O SER A 66 -1.822 -7.220 -4.373 1.00 20.14 O ATOM 22 CB SER A 66 -4.660 -7.927 -2.595 1.00 42.34 C ATOM 23 OG SER A 66 -5.818 -7.947 -3.436 1.00 73.41 O ATOM 0 H SER A 66 -1.725 -7.819 -2.418 1.00 72.43 H new ATOM 0 HA SER A 66 -3.729 -9.593 -3.580 1.00 53.01 H new ATOM 0 HB2 SER A 66 -4.886 -8.440 -1.660 1.00 42.34 H new ATOM 0 HB3 SER A 66 -4.417 -6.895 -2.342 1.00 42.34 H new ATOM 0 HG SER A 66 -6.567 -7.517 -2.972 1.00 73.41 H new ATOM 29 N GLY A 67 -3.684 -7.729 -5.493 1.00 62.05 N ATOM 30 CA GLY A 67 -3.310 -6.924 -6.610 1.00 25.52 C ATOM 31 C GLY A 67 -2.463 -7.671 -7.600 1.00 25.22 C ATOM 32 O GLY A 67 -1.370 -7.226 -7.959 1.00 53.53 O ATOM 0 H GLY A 67 -4.562 -8.236 -5.602 1.00 62.05 H new ATOM 0 HA2 GLY A 67 -4.208 -6.559 -7.108 1.00 25.52 H new ATOM 0 HA3 GLY A 67 -2.764 -6.049 -6.257 1.00 25.52 H new ATOM 36 N SER A 68 -2.929 -8.807 -8.013 1.00 62.12 N ATOM 37 CA SER A 68 -2.263 -9.546 -9.046 1.00 22.33 C ATOM 38 C SER A 68 -3.058 -9.390 -10.343 1.00 52.23 C ATOM 39 O SER A 68 -4.021 -10.130 -10.598 1.00 54.24 O ATOM 40 CB SER A 68 -2.109 -11.012 -8.639 1.00 62.24 C ATOM 41 OG SER A 68 -1.407 -11.118 -7.397 1.00 14.52 O ATOM 0 H SER A 68 -3.774 -9.248 -7.650 1.00 62.12 H new ATOM 0 HA SER A 68 -1.257 -9.157 -9.203 1.00 22.33 H new ATOM 0 HB2 SER A 68 -3.092 -11.475 -8.548 1.00 62.24 H new ATOM 0 HB3 SER A 68 -1.571 -11.556 -9.415 1.00 62.24 H new ATOM 0 HG SER A 68 -1.319 -12.062 -7.151 1.00 14.52 H new ATOM 47 N GLY A 69 -2.701 -8.378 -11.110 1.00 62.33 N ATOM 48 CA GLY A 69 -3.409 -8.068 -12.324 1.00 32.55 C ATOM 49 C GLY A 69 -4.431 -6.966 -12.094 1.00 24.13 C ATOM 50 O GLY A 69 -5.127 -6.963 -11.083 1.00 25.11 O ATOM 0 H GLY A 69 -1.918 -7.756 -10.907 1.00 62.33 H new ATOM 0 HA2 GLY A 69 -2.701 -7.757 -13.093 1.00 32.55 H new ATOM 0 HA3 GLY A 69 -3.910 -8.962 -12.695 1.00 32.55 H new ATOM 54 N ARG A 70 -4.492 -6.015 -12.994 1.00 72.11 N ATOM 55 CA ARG A 70 -5.456 -4.929 -12.892 1.00 21.22 C ATOM 56 C ARG A 70 -6.621 -5.140 -13.839 1.00 3.42 C ATOM 57 O ARG A 70 -6.501 -5.834 -14.855 1.00 42.01 O ATOM 58 CB ARG A 70 -4.821 -3.538 -13.116 1.00 15.13 C ATOM 59 CG ARG A 70 -4.287 -2.859 -11.852 1.00 20.40 C ATOM 60 CD ARG A 70 -3.158 -3.621 -11.191 1.00 61.10 C ATOM 61 NE ARG A 70 -2.789 -3.022 -9.903 1.00 31.42 N ATOM 62 CZ ARG A 70 -2.157 -3.653 -8.921 1.00 75.22 C ATOM 63 NH1 ARG A 70 -1.606 -4.829 -9.148 1.00 4.24 N ATOM 64 NH2 ARG A 70 -2.022 -3.066 -7.731 1.00 43.41 N ATOM 0 H ARG A 70 -3.885 -5.965 -13.812 1.00 72.11 H new ATOM 0 HA ARG A 70 -5.828 -4.947 -11.868 1.00 21.22 H new ATOM 0 HB2 ARG A 70 -4.003 -3.639 -13.829 1.00 15.13 H new ATOM 0 HB3 ARG A 70 -5.564 -2.886 -13.574 1.00 15.13 H new ATOM 0 HG2 ARG A 70 -3.940 -1.857 -12.106 1.00 20.40 H new ATOM 0 HG3 ARG A 70 -5.103 -2.742 -11.139 1.00 20.40 H new ATOM 0 HD2 ARG A 70 -3.457 -4.658 -11.039 1.00 61.10 H new ATOM 0 HD3 ARG A 70 -2.290 -3.633 -11.850 1.00 61.10 H new ATOM 0 HE ARG A 70 -3.038 -2.045 -9.751 1.00 31.42 H new ATOM 0 HH11 ARG A 70 -1.666 -5.250 -10.075 1.00 4.24 H new ATOM 0 HH12 ARG A 70 -1.119 -5.318 -8.397 1.00 4.24 H new ATOM 0 HH21 ARG A 70 -2.404 -2.133 -7.576 1.00 43.41 H new ATOM 0 HH22 ARG A 70 -1.537 -3.550 -6.976 1.00 43.41 H new ATOM 78 N GLY A 71 -7.736 -4.571 -13.493 1.00 73.20 N ATOM 79 CA GLY A 71 -8.934 -4.672 -14.274 1.00 63.02 C ATOM 80 C GLY A 71 -9.815 -3.513 -13.939 1.00 21.42 C ATOM 81 O GLY A 71 -9.477 -2.741 -13.028 1.00 61.51 O ATOM 0 H GLY A 71 -7.842 -4.014 -12.645 1.00 73.20 H new ATOM 0 HA2 GLY A 71 -8.695 -4.671 -15.337 1.00 63.02 H new ATOM 0 HA3 GLY A 71 -9.446 -5.611 -14.063 1.00 63.02 H new ATOM 85 N ARG A 72 -10.930 -3.367 -14.605 1.00 32.44 N ATOM 86 CA ARG A 72 -11.775 -2.220 -14.340 1.00 73.44 C ATOM 87 C ARG A 72 -12.705 -2.503 -13.183 1.00 52.41 C ATOM 88 O ARG A 72 -13.781 -3.077 -13.332 1.00 54.00 O ATOM 89 CB ARG A 72 -12.515 -1.725 -15.578 1.00 33.32 C ATOM 90 CG ARG A 72 -11.587 -1.398 -16.734 1.00 63.41 C ATOM 91 CD ARG A 72 -12.252 -0.493 -17.747 1.00 22.13 C ATOM 92 NE ARG A 72 -12.529 0.831 -17.171 1.00 14.53 N ATOM 93 CZ ARG A 72 -12.616 1.973 -17.863 1.00 23.11 C ATOM 94 NH1 ARG A 72 -12.532 1.964 -19.189 1.00 53.51 N ATOM 95 NH2 ARG A 72 -12.808 3.115 -17.225 1.00 74.30 N ATOM 0 H ARG A 72 -11.274 -4.008 -15.320 1.00 32.44 H new ATOM 0 HA ARG A 72 -11.123 -1.396 -14.051 1.00 73.44 H new ATOM 0 HB2 ARG A 72 -13.228 -2.485 -15.896 1.00 33.32 H new ATOM 0 HB3 ARG A 72 -13.091 -0.836 -15.319 1.00 33.32 H new ATOM 0 HG2 ARG A 72 -10.686 -0.917 -16.353 1.00 63.41 H new ATOM 0 HG3 ARG A 72 -11.274 -2.321 -17.221 1.00 63.41 H new ATOM 0 HD2 ARG A 72 -11.609 -0.386 -18.621 1.00 22.13 H new ATOM 0 HD3 ARG A 72 -13.182 -0.946 -18.089 1.00 22.13 H new ATOM 0 HE ARG A 72 -12.666 0.883 -16.162 1.00 14.53 H new ATOM 0 HH11 ARG A 72 -12.400 1.083 -19.686 1.00 53.51 H new ATOM 0 HH12 ARG A 72 -12.599 2.838 -19.710 1.00 53.51 H new ATOM 0 HH21 ARG A 72 -12.889 3.124 -16.208 1.00 74.30 H new ATOM 0 HH22 ARG A 72 -12.875 3.987 -17.750 1.00 74.30 H new ATOM 109 N GLY A 73 -12.250 -2.119 -12.034 1.00 62.32 N ATOM 110 CA GLY A 73 -12.917 -2.402 -10.803 1.00 34.24 C ATOM 111 C GLY A 73 -11.877 -2.731 -9.783 1.00 24.11 C ATOM 112 O GLY A 73 -12.077 -2.582 -8.573 1.00 60.40 O ATOM 0 H GLY A 73 -11.386 -1.589 -11.922 1.00 62.32 H new ATOM 0 HA2 GLY A 73 -13.507 -1.544 -10.483 1.00 34.24 H new ATOM 0 HA3 GLY A 73 -13.608 -3.236 -10.926 1.00 34.24 H new ATOM 116 N ALA A 74 -10.738 -3.157 -10.283 1.00 35.30 N ATOM 117 CA ALA A 74 -9.597 -3.424 -9.473 1.00 61.31 C ATOM 118 C ALA A 74 -8.738 -2.191 -9.495 1.00 33.31 C ATOM 119 O ALA A 74 -7.787 -2.064 -10.279 1.00 14.04 O ATOM 120 CB ALA A 74 -8.845 -4.626 -9.968 1.00 43.52 C ATOM 0 H ALA A 74 -10.589 -3.326 -11.278 1.00 35.30 H new ATOM 0 HA ALA A 74 -9.900 -3.656 -8.452 1.00 61.31 H new ATOM 0 HB1 ALA A 74 -7.980 -4.803 -9.329 1.00 43.52 H new ATOM 0 HB2 ALA A 74 -9.498 -5.499 -9.945 1.00 43.52 H new ATOM 0 HB3 ALA A 74 -8.510 -4.450 -10.990 1.00 43.52 H new ATOM 126 N ILE A 75 -9.153 -1.266 -8.709 1.00 3.22 N ATOM 127 CA ILE A 75 -8.581 0.034 -8.631 1.00 40.01 C ATOM 128 C ILE A 75 -7.397 -0.030 -7.697 1.00 25.51 C ATOM 129 O ILE A 75 -7.388 -0.830 -6.746 1.00 72.14 O ATOM 130 CB ILE A 75 -9.664 1.014 -8.112 1.00 41.22 C ATOM 131 CG1 ILE A 75 -10.890 0.898 -9.020 1.00 41.32 C ATOM 132 CG2 ILE A 75 -9.154 2.459 -8.090 1.00 42.45 C ATOM 133 CD1 ILE A 75 -12.137 1.500 -8.458 1.00 72.12 C ATOM 0 H ILE A 75 -9.938 -1.398 -8.071 1.00 3.22 H new ATOM 0 HA ILE A 75 -8.238 0.385 -9.604 1.00 40.01 H new ATOM 0 HB ILE A 75 -9.922 0.750 -7.086 1.00 41.22 H new ATOM 0 HG12 ILE A 75 -10.667 1.378 -9.973 1.00 41.32 H new ATOM 0 HG13 ILE A 75 -11.073 -0.156 -9.229 1.00 41.32 H new ATOM 0 HG21 ILE A 75 -9.941 3.117 -7.721 1.00 42.45 H new ATOM 0 HG22 ILE A 75 -8.286 2.528 -7.435 1.00 42.45 H new ATOM 0 HG23 ILE A 75 -8.873 2.761 -9.099 1.00 42.45 H new ATOM 0 HD11 ILE A 75 -12.954 1.372 -9.168 1.00 72.12 H new ATOM 0 HD12 ILE A 75 -12.390 1.005 -7.520 1.00 72.12 H new ATOM 0 HD13 ILE A 75 -11.978 2.563 -8.276 1.00 72.12 H new ATOM 145 N ASP A 76 -6.409 0.771 -7.949 1.00 65.21 N ATOM 146 CA ASP A 76 -5.201 0.713 -7.183 1.00 51.01 C ATOM 147 C ASP A 76 -5.352 1.327 -5.817 1.00 43.33 C ATOM 148 O ASP A 76 -5.299 2.552 -5.639 1.00 30.02 O ATOM 149 CB ASP A 76 -4.019 1.288 -7.945 1.00 64.30 C ATOM 150 CG ASP A 76 -3.665 0.440 -9.135 1.00 13.54 C ATOM 151 OD1 ASP A 76 -4.117 0.733 -10.266 1.00 70.41 O ATOM 152 OD2 ASP A 76 -2.936 -0.547 -8.968 1.00 21.32 O ATOM 0 H ASP A 76 -6.415 1.478 -8.684 1.00 65.21 H new ATOM 0 HA ASP A 76 -4.989 -0.343 -7.018 1.00 51.01 H new ATOM 0 HB2 ASP A 76 -4.255 2.300 -8.275 1.00 64.30 H new ATOM 0 HB3 ASP A 76 -3.158 1.362 -7.281 1.00 64.30 H new ATOM 157 N ARG A 77 -5.646 0.472 -4.866 1.00 2.42 N ATOM 158 CA ARG A 77 -5.709 0.842 -3.472 1.00 44.01 C ATOM 159 C ARG A 77 -4.285 0.865 -2.974 1.00 53.43 C ATOM 160 O ARG A 77 -3.807 1.850 -2.438 1.00 51.02 O ATOM 161 CB ARG A 77 -6.521 -0.205 -2.701 1.00 42.12 C ATOM 162 CG ARG A 77 -6.724 0.094 -1.224 1.00 3.53 C ATOM 163 CD ARG A 77 -7.479 -1.043 -0.555 1.00 52.55 C ATOM 164 NE ARG A 77 -7.754 -0.780 0.861 1.00 4.33 N ATOM 165 CZ ARG A 77 -8.017 -1.717 1.785 1.00 63.41 C ATOM 166 NH1 ARG A 77 -8.023 -3.008 1.452 1.00 61.34 N ATOM 167 NH2 ARG A 77 -8.285 -1.357 3.032 1.00 63.31 N ATOM 0 H ARG A 77 -5.851 -0.512 -5.041 1.00 2.42 H new ATOM 0 HA ARG A 77 -6.189 1.811 -3.333 1.00 44.01 H new ATOM 0 HB2 ARG A 77 -7.498 -0.304 -3.173 1.00 42.12 H new ATOM 0 HB3 ARG A 77 -6.023 -1.170 -2.795 1.00 42.12 H new ATOM 0 HG2 ARG A 77 -5.758 0.234 -0.738 1.00 3.53 H new ATOM 0 HG3 ARG A 77 -7.278 1.026 -1.107 1.00 3.53 H new ATOM 0 HD2 ARG A 77 -8.420 -1.208 -1.080 1.00 52.55 H new ATOM 0 HD3 ARG A 77 -6.899 -1.962 -0.644 1.00 52.55 H new ATOM 0 HE ARG A 77 -7.745 0.193 1.168 1.00 4.33 H new ATOM 0 HH11 ARG A 77 -7.827 -3.288 0.491 1.00 61.34 H new ATOM 0 HH12 ARG A 77 -8.224 -3.716 2.158 1.00 61.34 H new ATOM 0 HH21 ARG A 77 -8.291 -0.370 3.288 1.00 63.31 H new ATOM 0 HH22 ARG A 77 -8.485 -2.067 3.736 1.00 63.31 H new ATOM 181 N GLU A 78 -3.621 -0.226 -3.207 1.00 70.24 N ATOM 182 CA GLU A 78 -2.242 -0.397 -2.898 1.00 71.45 C ATOM 183 C GLU A 78 -1.520 -0.456 -4.236 1.00 72.23 C ATOM 184 O GLU A 78 -1.834 -1.307 -5.090 1.00 30.22 O ATOM 185 CB GLU A 78 -2.092 -1.689 -2.113 1.00 42.14 C ATOM 186 CG GLU A 78 -0.691 -2.067 -1.711 1.00 72.04 C ATOM 187 CD GLU A 78 -0.699 -3.356 -0.940 1.00 33.33 C ATOM 188 OE1 GLU A 78 -0.672 -4.444 -1.573 1.00 33.51 O ATOM 189 OE2 GLU A 78 -0.782 -3.319 0.311 1.00 42.13 O ATOM 0 H GLU A 78 -4.045 -1.050 -3.634 1.00 70.24 H new ATOM 0 HA GLU A 78 -1.828 0.408 -2.291 1.00 71.45 H new ATOM 0 HB2 GLU A 78 -2.698 -1.613 -1.210 1.00 42.14 H new ATOM 0 HB3 GLU A 78 -2.508 -2.501 -2.709 1.00 42.14 H new ATOM 0 HG2 GLU A 78 -0.066 -2.170 -2.598 1.00 72.04 H new ATOM 0 HG3 GLU A 78 -0.254 -1.275 -1.103 1.00 72.04 H new ATOM 196 N GLN A 79 -0.616 0.459 -4.458 1.00 12.30 N ATOM 197 CA GLN A 79 0.025 0.570 -5.747 1.00 3.15 C ATOM 198 C GLN A 79 1.216 -0.351 -5.912 1.00 64.50 C ATOM 199 O GLN A 79 2.361 0.045 -5.726 1.00 71.11 O ATOM 200 CB GLN A 79 0.381 2.000 -6.067 1.00 21.20 C ATOM 201 CG GLN A 79 -0.836 2.906 -6.143 1.00 13.32 C ATOM 202 CD GLN A 79 -0.506 4.286 -6.624 1.00 53.30 C ATOM 203 OE1 GLN A 79 -0.527 4.545 -7.825 1.00 4.43 O ATOM 204 NE2 GLN A 79 -0.219 5.177 -5.718 1.00 71.54 N ATOM 0 H GLN A 79 -0.304 1.140 -3.766 1.00 12.30 H new ATOM 0 HA GLN A 79 -0.713 0.234 -6.476 1.00 3.15 H new ATOM 0 HB2 GLN A 79 1.063 2.379 -5.306 1.00 21.20 H new ATOM 0 HB3 GLN A 79 0.913 2.033 -7.018 1.00 21.20 H new ATOM 0 HG2 GLN A 79 -1.573 2.460 -6.811 1.00 13.32 H new ATOM 0 HG3 GLN A 79 -1.297 2.971 -5.157 1.00 13.32 H new ATOM 0 HE21 GLN A 79 -0.213 4.918 -4.732 1.00 71.54 H new ATOM 0 HE22 GLN A 79 0.000 6.134 -5.995 1.00 71.54 H new ATOM 213 N SER A 80 0.923 -1.576 -6.272 1.00 33.33 N ATOM 214 CA SER A 80 1.907 -2.617 -6.466 1.00 44.13 C ATOM 215 C SER A 80 2.899 -2.244 -7.599 1.00 35.03 C ATOM 216 O SER A 80 4.096 -2.545 -7.520 1.00 12.11 O ATOM 217 CB SER A 80 1.162 -3.896 -6.819 1.00 14.11 C ATOM 218 OG SER A 80 0.016 -4.051 -5.978 1.00 31.11 O ATOM 0 H SER A 80 -0.033 -1.887 -6.443 1.00 33.33 H new ATOM 0 HA SER A 80 2.491 -2.749 -5.555 1.00 44.13 H new ATOM 0 HB2 SER A 80 0.854 -3.869 -7.864 1.00 14.11 H new ATOM 0 HB3 SER A 80 1.824 -4.754 -6.705 1.00 14.11 H new ATOM 0 HG SER A 80 -0.428 -4.900 -6.184 1.00 31.11 H new ATOM 224 N ALA A 81 2.389 -1.561 -8.621 1.00 60.40 N ATOM 225 CA ALA A 81 3.184 -1.144 -9.768 1.00 62.32 C ATOM 226 C ALA A 81 4.239 -0.144 -9.355 1.00 21.31 C ATOM 227 O ALA A 81 5.422 -0.295 -9.699 1.00 73.35 O ATOM 228 CB ALA A 81 2.300 -0.561 -10.857 1.00 33.32 C ATOM 0 H ALA A 81 1.410 -1.281 -8.675 1.00 60.40 H new ATOM 0 HA ALA A 81 3.683 -2.027 -10.168 1.00 62.32 H new ATOM 0 HB1 ALA A 81 2.917 -0.257 -11.703 1.00 33.32 H new ATOM 0 HB2 ALA A 81 1.581 -1.313 -11.184 1.00 33.32 H new ATOM 0 HB3 ALA A 81 1.766 0.306 -10.467 1.00 33.32 H new ATOM 234 N ALA A 82 3.817 0.829 -8.560 1.00 12.23 N ATOM 235 CA ALA A 82 4.687 1.888 -8.076 1.00 12.21 C ATOM 236 C ALA A 82 5.789 1.323 -7.195 1.00 11.44 C ATOM 237 O ALA A 82 6.912 1.785 -7.237 1.00 51.53 O ATOM 238 CB ALA A 82 3.881 2.931 -7.325 1.00 73.31 C ATOM 0 H ALA A 82 2.854 0.905 -8.231 1.00 12.23 H new ATOM 0 HA ALA A 82 5.156 2.366 -8.936 1.00 12.21 H new ATOM 0 HB1 ALA A 82 4.546 3.718 -6.969 1.00 73.31 H new ATOM 0 HB2 ALA A 82 3.133 3.362 -7.991 1.00 73.31 H new ATOM 0 HB3 ALA A 82 3.384 2.464 -6.475 1.00 73.31 H new ATOM 244 N ILE A 83 5.457 0.296 -6.425 1.00 61.40 N ATOM 245 CA ILE A 83 6.426 -0.367 -5.559 1.00 40.34 C ATOM 246 C ILE A 83 7.553 -0.974 -6.402 1.00 65.43 C ATOM 247 O ILE A 83 8.722 -0.808 -6.095 1.00 44.32 O ATOM 248 CB ILE A 83 5.742 -1.459 -4.691 1.00 31.50 C ATOM 249 CG1 ILE A 83 4.643 -0.807 -3.843 1.00 11.31 C ATOM 250 CG2 ILE A 83 6.768 -2.169 -3.802 1.00 11.01 C ATOM 251 CD1 ILE A 83 3.796 -1.761 -3.042 1.00 24.10 C ATOM 0 H ILE A 83 4.518 -0.099 -6.382 1.00 61.40 H new ATOM 0 HA ILE A 83 6.852 0.376 -4.885 1.00 40.34 H new ATOM 0 HB ILE A 83 5.297 -2.212 -5.342 1.00 31.50 H new ATOM 0 HG12 ILE A 83 5.108 -0.098 -3.158 1.00 11.31 H new ATOM 0 HG13 ILE A 83 3.991 -0.234 -4.502 1.00 11.31 H new ATOM 0 HG21 ILE A 83 6.266 -2.929 -3.203 1.00 11.01 H new ATOM 0 HG22 ILE A 83 7.526 -2.641 -4.427 1.00 11.01 H new ATOM 0 HG23 ILE A 83 7.243 -1.442 -3.142 1.00 11.01 H new ATOM 0 HD11 ILE A 83 3.050 -1.200 -2.479 1.00 24.10 H new ATOM 0 HD12 ILE A 83 3.295 -2.456 -3.716 1.00 24.10 H new ATOM 0 HD13 ILE A 83 4.429 -2.318 -2.351 1.00 24.10 H new ATOM 263 N ARG A 84 7.175 -1.622 -7.494 1.00 71.11 N ATOM 264 CA ARG A 84 8.133 -2.223 -8.439 1.00 75.10 C ATOM 265 C ARG A 84 9.015 -1.146 -9.055 1.00 52.20 C ATOM 266 O ARG A 84 10.241 -1.287 -9.118 1.00 32.23 O ATOM 267 CB ARG A 84 7.375 -2.933 -9.552 1.00 34.31 C ATOM 268 CG ARG A 84 6.584 -4.138 -9.105 1.00 63.20 C ATOM 269 CD ARG A 84 5.427 -4.421 -10.056 1.00 70.10 C ATOM 270 NE ARG A 84 5.819 -4.651 -11.460 1.00 14.10 N ATOM 271 CZ ARG A 84 5.503 -3.823 -12.490 1.00 53.43 C ATOM 272 NH1 ARG A 84 5.266 -2.523 -12.272 1.00 62.34 N ATOM 273 NH2 ARG A 84 5.511 -4.286 -13.732 1.00 23.35 N ATOM 0 H ARG A 84 6.199 -1.751 -7.759 1.00 71.11 H new ATOM 0 HA ARG A 84 8.756 -2.934 -7.897 1.00 75.10 H new ATOM 0 HB2 ARG A 84 6.695 -2.222 -10.021 1.00 34.31 H new ATOM 0 HB3 ARG A 84 8.087 -3.245 -10.316 1.00 34.31 H new ATOM 0 HG2 ARG A 84 7.239 -5.008 -9.055 1.00 63.20 H new ATOM 0 HG3 ARG A 84 6.199 -3.971 -8.099 1.00 63.20 H new ATOM 0 HD2 ARG A 84 4.886 -5.297 -9.697 1.00 70.10 H new ATOM 0 HD3 ARG A 84 4.733 -3.581 -10.021 1.00 70.10 H new ATOM 0 HE ARG A 84 6.363 -5.487 -11.671 1.00 14.10 H new ATOM 0 HH11 ARG A 84 5.322 -2.146 -11.326 1.00 62.34 H new ATOM 0 HH12 ARG A 84 5.030 -1.910 -13.052 1.00 62.34 H new ATOM 0 HH21 ARG A 84 5.754 -5.260 -13.912 1.00 23.35 H new ATOM 0 HH22 ARG A 84 5.274 -3.668 -14.508 1.00 23.35 H new ATOM 287 N GLU A 85 8.383 -0.069 -9.472 1.00 31.32 N ATOM 288 CA GLU A 85 9.069 1.038 -10.106 1.00 62.54 C ATOM 289 C GLU A 85 10.024 1.734 -9.149 1.00 63.31 C ATOM 290 O GLU A 85 11.157 2.028 -9.517 1.00 44.44 O ATOM 291 CB GLU A 85 8.069 1.990 -10.757 1.00 50.41 C ATOM 292 CG GLU A 85 7.389 1.345 -11.950 1.00 61.12 C ATOM 293 CD GLU A 85 6.304 2.170 -12.583 1.00 14.05 C ATOM 294 OE1 GLU A 85 5.133 1.729 -12.574 1.00 72.45 O ATOM 295 OE2 GLU A 85 6.591 3.246 -13.130 1.00 11.21 O ATOM 0 H GLU A 85 7.376 0.064 -9.381 1.00 31.32 H new ATOM 0 HA GLU A 85 9.694 0.642 -10.906 1.00 62.54 H new ATOM 0 HB2 GLU A 85 7.318 2.288 -10.025 1.00 50.41 H new ATOM 0 HB3 GLU A 85 8.582 2.898 -11.075 1.00 50.41 H new ATOM 0 HG2 GLU A 85 8.144 1.124 -12.704 1.00 61.12 H new ATOM 0 HG3 GLU A 85 6.964 0.392 -11.636 1.00 61.12 H new ATOM 302 N TRP A 86 9.581 1.960 -7.929 1.00 3.14 N ATOM 303 CA TRP A 86 10.418 2.516 -6.871 1.00 30.41 C ATOM 304 C TRP A 86 11.588 1.577 -6.583 1.00 22.42 C ATOM 305 O TRP A 86 12.740 2.011 -6.454 1.00 4.30 O ATOM 306 CB TRP A 86 9.561 2.721 -5.604 1.00 22.01 C ATOM 307 CG TRP A 86 10.322 3.000 -4.329 1.00 3.24 C ATOM 308 CD1 TRP A 86 10.701 4.215 -3.835 1.00 35.10 C ATOM 309 CD2 TRP A 86 10.769 2.020 -3.374 1.00 70.01 C ATOM 310 NE1 TRP A 86 11.372 4.043 -2.644 1.00 33.43 N ATOM 311 CE2 TRP A 86 11.421 2.704 -2.343 1.00 71.52 C ATOM 312 CE3 TRP A 86 10.680 0.624 -3.304 1.00 50.53 C ATOM 313 CZ2 TRP A 86 11.986 2.039 -1.257 1.00 73.42 C ATOM 314 CZ3 TRP A 86 11.237 -0.025 -2.231 1.00 63.01 C ATOM 315 CH2 TRP A 86 11.880 0.682 -1.221 1.00 63.41 C ATOM 0 H TRP A 86 8.624 1.764 -7.636 1.00 3.14 H new ATOM 0 HA TRP A 86 10.822 3.477 -7.188 1.00 30.41 H new ATOM 0 HB2 TRP A 86 8.875 3.549 -5.783 1.00 22.01 H new ATOM 0 HB3 TRP A 86 8.952 1.830 -5.453 1.00 22.01 H new ATOM 0 HD1 TRP A 86 10.505 5.167 -4.306 1.00 35.10 H new ATOM 0 HE1 TRP A 86 11.769 4.791 -2.076 1.00 33.43 H new ATOM 0 HE3 TRP A 86 10.181 0.067 -4.083 1.00 50.53 H new ATOM 0 HZ2 TRP A 86 12.491 2.581 -0.471 1.00 73.42 H new ATOM 0 HZ3 TRP A 86 11.175 -1.101 -2.170 1.00 63.01 H new ATOM 0 HH2 TRP A 86 12.305 0.142 -0.388 1.00 63.41 H new ATOM 326 N ALA A 87 11.284 0.302 -6.500 1.00 14.23 N ATOM 327 CA ALA A 87 12.259 -0.724 -6.196 1.00 43.24 C ATOM 328 C ALA A 87 13.369 -0.753 -7.224 1.00 2.20 C ATOM 329 O ALA A 87 14.553 -0.647 -6.883 1.00 4.53 O ATOM 330 CB ALA A 87 11.573 -2.072 -6.117 1.00 2.22 C ATOM 0 H ALA A 87 10.340 -0.058 -6.643 1.00 14.23 H new ATOM 0 HA ALA A 87 12.712 -0.493 -5.232 1.00 43.24 H new ATOM 0 HB1 ALA A 87 12.310 -2.842 -5.888 1.00 2.22 H new ATOM 0 HB2 ALA A 87 10.816 -2.050 -5.333 1.00 2.22 H new ATOM 0 HB3 ALA A 87 11.099 -2.296 -7.073 1.00 2.22 H new ATOM 336 N ARG A 88 12.993 -0.849 -8.469 1.00 73.14 N ATOM 337 CA ARG A 88 13.943 -0.911 -9.558 1.00 53.53 C ATOM 338 C ARG A 88 14.677 0.414 -9.730 1.00 34.31 C ATOM 339 O ARG A 88 15.854 0.430 -10.117 1.00 61.33 O ATOM 340 CB ARG A 88 13.257 -1.360 -10.837 1.00 73.13 C ATOM 341 CG ARG A 88 12.714 -2.774 -10.747 1.00 34.22 C ATOM 342 CD ARG A 88 11.967 -3.181 -12.000 1.00 63.24 C ATOM 343 NE ARG A 88 12.812 -3.131 -13.207 1.00 75.55 N ATOM 344 CZ ARG A 88 12.852 -4.076 -14.155 1.00 21.30 C ATOM 345 NH1 ARG A 88 12.364 -5.291 -13.912 1.00 25.23 N ATOM 346 NH2 ARG A 88 13.466 -3.835 -15.306 1.00 24.21 N ATOM 0 H ARG A 88 12.017 -0.887 -8.764 1.00 73.14 H new ATOM 0 HA ARG A 88 14.700 -1.656 -9.314 1.00 53.53 H new ATOM 0 HB2 ARG A 88 12.440 -0.676 -11.065 1.00 73.13 H new ATOM 0 HB3 ARG A 88 13.964 -1.299 -11.664 1.00 73.13 H new ATOM 0 HG2 ARG A 88 13.537 -3.467 -10.576 1.00 34.22 H new ATOM 0 HG3 ARG A 88 12.048 -2.852 -9.888 1.00 34.22 H new ATOM 0 HD2 ARG A 88 11.579 -4.192 -11.875 1.00 63.24 H new ATOM 0 HD3 ARG A 88 11.108 -2.524 -12.135 1.00 63.24 H new ATOM 0 HE ARG A 88 13.412 -2.315 -13.329 1.00 75.55 H new ATOM 0 HH11 ARG A 88 11.958 -5.505 -13.001 1.00 25.23 H new ATOM 0 HH12 ARG A 88 12.396 -6.008 -14.637 1.00 25.23 H new ATOM 0 HH21 ARG A 88 13.908 -2.930 -15.469 1.00 24.21 H new ATOM 0 HH22 ARG A 88 13.497 -4.555 -16.028 1.00 24.21 H new ATOM 360 N ARG A 89 13.993 1.511 -9.401 1.00 72.22 N ATOM 361 CA ARG A 89 14.584 2.847 -9.428 1.00 32.51 C ATOM 362 C ARG A 89 15.700 2.928 -8.392 1.00 5.01 C ATOM 363 O ARG A 89 16.774 3.445 -8.672 1.00 25.32 O ATOM 364 CB ARG A 89 13.512 3.894 -9.129 1.00 12.33 C ATOM 365 CG ARG A 89 13.982 5.330 -9.142 1.00 52.31 C ATOM 366 CD ARG A 89 12.834 6.254 -8.790 1.00 70.10 C ATOM 367 NE ARG A 89 13.219 7.668 -8.775 1.00 24.23 N ATOM 368 CZ ARG A 89 12.347 8.693 -8.852 1.00 64.50 C ATOM 369 NH1 ARG A 89 11.042 8.449 -9.014 1.00 2.53 N ATOM 370 NH2 ARG A 89 12.781 9.947 -8.780 1.00 13.34 N ATOM 0 H ARG A 89 13.016 1.497 -9.109 1.00 72.22 H new ATOM 0 HA ARG A 89 14.998 3.042 -10.417 1.00 32.51 H new ATOM 0 HB2 ARG A 89 12.710 3.786 -9.859 1.00 12.33 H new ATOM 0 HB3 ARG A 89 13.083 3.680 -8.150 1.00 12.33 H new ATOM 0 HG2 ARG A 89 14.797 5.461 -8.430 1.00 52.31 H new ATOM 0 HG3 ARG A 89 14.375 5.584 -10.126 1.00 52.31 H new ATOM 0 HD2 ARG A 89 12.027 6.111 -9.508 1.00 70.10 H new ATOM 0 HD3 ARG A 89 12.442 5.980 -7.811 1.00 70.10 H new ATOM 0 HE ARG A 89 14.212 7.891 -8.701 1.00 24.23 H new ATOM 0 HH11 ARG A 89 10.707 7.488 -9.079 1.00 2.53 H new ATOM 0 HH12 ARG A 89 10.382 9.224 -9.072 1.00 2.53 H new ATOM 0 HH21 ARG A 89 13.777 10.136 -8.666 1.00 13.34 H new ATOM 0 HH22 ARG A 89 12.118 10.720 -8.839 1.00 13.34 H new ATOM 384 N ASN A 90 15.430 2.398 -7.201 1.00 3.11 N ATOM 385 CA ASN A 90 16.426 2.342 -6.126 1.00 22.30 C ATOM 386 C ASN A 90 17.575 1.474 -6.522 1.00 34.43 C ATOM 387 O ASN A 90 18.723 1.904 -6.528 1.00 32.34 O ATOM 388 CB ASN A 90 15.830 1.809 -4.818 1.00 15.03 C ATOM 389 CG ASN A 90 15.200 2.867 -3.951 1.00 64.13 C ATOM 390 OD1 ASN A 90 15.850 3.443 -3.081 1.00 75.23 O ATOM 391 ND2 ASN A 90 13.956 3.123 -4.157 1.00 3.21 N ATOM 0 H ASN A 90 14.525 1.998 -6.952 1.00 3.11 H new ATOM 0 HA ASN A 90 16.768 3.363 -5.960 1.00 22.30 H new ATOM 0 HB2 ASN A 90 15.080 1.055 -5.054 1.00 15.03 H new ATOM 0 HB3 ASN A 90 16.616 1.310 -4.250 1.00 15.03 H new ATOM 0 HD21 ASN A 90 13.479 3.823 -3.589 1.00 3.21 H new ATOM 0 HD22 ASN A 90 13.447 2.626 -4.888 1.00 3.21 H new ATOM 398 N GLY A 91 17.257 0.265 -6.878 1.00 11.51 N ATOM 399 CA GLY A 91 18.267 -0.664 -7.270 1.00 22.22 C ATOM 400 C GLY A 91 17.971 -2.053 -6.779 1.00 22.23 C ATOM 401 O GLY A 91 18.884 -2.835 -6.513 1.00 40.24 O ATOM 0 H GLY A 91 16.304 -0.099 -6.904 1.00 11.51 H new ATOM 0 HA2 GLY A 91 18.350 -0.673 -8.357 1.00 22.22 H new ATOM 0 HA3 GLY A 91 19.231 -0.339 -6.879 1.00 22.22 H new ATOM 405 N HIS A 92 16.705 -2.362 -6.625 1.00 54.24 N ATOM 406 CA HIS A 92 16.293 -3.682 -6.202 1.00 74.22 C ATOM 407 C HIS A 92 15.892 -4.416 -7.464 1.00 10.33 C ATOM 408 O HIS A 92 15.247 -3.825 -8.343 1.00 61.33 O ATOM 409 CB HIS A 92 15.078 -3.633 -5.241 1.00 1.31 C ATOM 410 CG HIS A 92 15.151 -2.629 -4.100 1.00 22.14 C ATOM 411 ND1 HIS A 92 16.316 -2.142 -3.538 1.00 35.43 N ATOM 412 CD2 HIS A 92 14.144 -1.976 -3.467 1.00 43.34 C ATOM 413 CE1 HIS A 92 15.979 -1.225 -2.621 1.00 71.25 C ATOM 414 NE2 HIS A 92 14.676 -1.091 -2.537 1.00 24.24 N ATOM 0 H HIS A 92 15.936 -1.712 -6.788 1.00 54.24 H new ATOM 0 HA HIS A 92 17.105 -4.171 -5.664 1.00 74.22 H new ATOM 0 HB2 HIS A 92 14.187 -3.415 -5.830 1.00 1.31 H new ATOM 0 HB3 HIS A 92 14.942 -4.626 -4.813 1.00 1.31 H new ATOM 0 HD2 HIS A 92 13.091 -2.122 -3.657 1.00 43.34 H new ATOM 0 HE1 HIS A 92 16.688 -0.668 -2.027 1.00 71.25 H new ATOM 0 HE2 HIS A 92 14.160 -0.466 -1.917 1.00 24.24 H new ATOM 422 N ASN A 93 16.252 -5.657 -7.580 1.00 23.42 N ATOM 423 CA ASN A 93 15.970 -6.396 -8.799 1.00 33.21 C ATOM 424 C ASN A 93 14.623 -7.078 -8.701 1.00 4.45 C ATOM 425 O ASN A 93 14.515 -8.213 -8.233 1.00 34.04 O ATOM 426 CB ASN A 93 17.071 -7.423 -9.132 1.00 32.41 C ATOM 427 CG ASN A 93 18.456 -6.809 -9.237 1.00 24.00 C ATOM 428 OD1 ASN A 93 19.197 -6.752 -8.250 1.00 63.22 O ATOM 429 ND2 ASN A 93 18.821 -6.350 -10.405 1.00 61.23 N ATOM 0 H ASN A 93 16.739 -6.188 -6.858 1.00 23.42 H new ATOM 0 HA ASN A 93 15.949 -5.674 -9.615 1.00 33.21 H new ATOM 0 HB2 ASN A 93 17.081 -8.196 -8.363 1.00 32.41 H new ATOM 0 HB3 ASN A 93 16.827 -7.914 -10.074 1.00 32.41 H new ATOM 0 HD21 ASN A 93 19.743 -5.929 -10.522 1.00 61.23 H new ATOM 0 HD22 ASN A 93 18.184 -6.413 -11.199 1.00 61.23 H new ATOM 436 N VAL A 94 13.596 -6.361 -9.070 1.00 11.01 N ATOM 437 CA VAL A 94 12.251 -6.885 -9.043 1.00 11.24 C ATOM 438 C VAL A 94 11.792 -7.162 -10.470 1.00 21.42 C ATOM 439 O VAL A 94 11.990 -6.331 -11.368 1.00 21.11 O ATOM 440 CB VAL A 94 11.265 -5.904 -8.331 1.00 13.45 C ATOM 441 CG1 VAL A 94 9.847 -6.469 -8.283 1.00 11.31 C ATOM 442 CG2 VAL A 94 11.751 -5.596 -6.921 1.00 13.50 C ATOM 0 H VAL A 94 13.665 -5.398 -9.398 1.00 11.01 H new ATOM 0 HA VAL A 94 12.252 -7.813 -8.471 1.00 11.24 H new ATOM 0 HB VAL A 94 11.240 -4.982 -8.912 1.00 13.45 H new ATOM 0 HG11 VAL A 94 9.189 -5.759 -7.781 1.00 11.31 H new ATOM 0 HG12 VAL A 94 9.489 -6.640 -9.298 1.00 11.31 H new ATOM 0 HG13 VAL A 94 9.849 -7.412 -7.736 1.00 11.31 H new ATOM 0 HG21 VAL A 94 11.054 -4.911 -6.437 1.00 13.50 H new ATOM 0 HG22 VAL A 94 11.809 -6.520 -6.346 1.00 13.50 H new ATOM 0 HG23 VAL A 94 12.738 -5.135 -6.969 1.00 13.50 H new ATOM 452 N SER A 95 11.228 -8.324 -10.678 1.00 65.25 N ATOM 453 CA SER A 95 10.739 -8.741 -11.963 1.00 14.30 C ATOM 454 C SER A 95 9.540 -7.882 -12.396 1.00 53.51 C ATOM 455 O SER A 95 8.900 -7.211 -11.569 1.00 53.50 O ATOM 456 CB SER A 95 10.349 -10.229 -11.886 1.00 24.45 C ATOM 457 OG SER A 95 9.847 -10.725 -13.116 1.00 24.22 O ATOM 0 H SER A 95 11.094 -9.019 -9.943 1.00 65.25 H new ATOM 0 HA SER A 95 11.521 -8.609 -12.711 1.00 14.30 H new ATOM 0 HB2 SER A 95 11.220 -10.814 -11.591 1.00 24.45 H new ATOM 0 HB3 SER A 95 9.596 -10.364 -11.110 1.00 24.45 H new ATOM 0 HG SER A 95 8.880 -10.867 -13.041 1.00 24.22 H new ATOM 463 N THR A 96 9.251 -7.902 -13.684 1.00 74.24 N ATOM 464 CA THR A 96 8.141 -7.180 -14.232 1.00 4.33 C ATOM 465 C THR A 96 6.836 -7.759 -13.681 1.00 33.11 C ATOM 466 O THR A 96 5.952 -7.021 -13.241 1.00 24.21 O ATOM 467 CB THR A 96 8.179 -7.249 -15.768 1.00 34.13 C ATOM 468 OG1 THR A 96 8.419 -8.616 -16.170 1.00 71.11 O ATOM 469 CG2 THR A 96 9.284 -6.356 -16.319 1.00 40.42 C ATOM 0 H THR A 96 9.789 -8.425 -14.375 1.00 74.24 H new ATOM 0 HA THR A 96 8.202 -6.131 -13.942 1.00 4.33 H new ATOM 0 HB THR A 96 7.224 -6.902 -16.163 1.00 34.13 H new ATOM 0 HG1 THR A 96 8.443 -8.670 -17.148 1.00 71.11 H new ATOM 0 HG21 THR A 96 9.294 -6.419 -17.407 1.00 40.42 H new ATOM 0 HG22 THR A 96 9.103 -5.324 -16.017 1.00 40.42 H new ATOM 0 HG23 THR A 96 10.247 -6.685 -15.928 1.00 40.42 H new ATOM 477 N ARG A 97 6.755 -9.078 -13.685 1.00 61.43 N ATOM 478 CA ARG A 97 5.668 -9.816 -13.080 1.00 62.43 C ATOM 479 C ARG A 97 6.220 -10.981 -12.305 1.00 72.02 C ATOM 480 O ARG A 97 7.327 -11.462 -12.597 1.00 13.21 O ATOM 481 CB ARG A 97 4.646 -10.329 -14.089 1.00 50.30 C ATOM 482 CG ARG A 97 3.721 -9.285 -14.650 1.00 75.04 C ATOM 483 CD ARG A 97 2.667 -9.937 -15.509 1.00 34.24 C ATOM 484 NE ARG A 97 1.681 -8.981 -15.991 1.00 74.34 N ATOM 485 CZ ARG A 97 0.484 -9.303 -16.484 1.00 32.34 C ATOM 486 NH1 ARG A 97 0.086 -10.583 -16.522 1.00 12.44 N ATOM 487 NH2 ARG A 97 -0.312 -8.346 -16.938 1.00 23.11 N ATOM 0 H ARG A 97 7.459 -9.675 -14.119 1.00 61.43 H new ATOM 0 HA ARG A 97 5.147 -9.118 -12.424 1.00 62.43 H new ATOM 0 HB2 ARG A 97 5.179 -10.800 -14.915 1.00 50.30 H new ATOM 0 HB3 ARG A 97 4.046 -11.105 -13.612 1.00 50.30 H new ATOM 0 HG2 ARG A 97 3.249 -8.732 -13.838 1.00 75.04 H new ATOM 0 HG3 ARG A 97 4.288 -8.564 -15.240 1.00 75.04 H new ATOM 0 HD2 ARG A 97 3.144 -10.424 -16.359 1.00 34.24 H new ATOM 0 HD3 ARG A 97 2.165 -10.716 -14.936 1.00 34.24 H new ATOM 0 HE ARG A 97 1.923 -7.991 -15.949 1.00 74.34 H new ATOM 0 HH11 ARG A 97 0.700 -11.319 -16.172 1.00 12.44 H new ATOM 0 HH12 ARG A 97 -0.831 -10.821 -16.900 1.00 12.44 H new ATOM 0 HH21 ARG A 97 -0.008 -7.373 -16.909 1.00 23.11 H new ATOM 0 HH22 ARG A 97 -1.229 -8.582 -17.317 1.00 23.11 H new ATOM 501 N GLY A 98 5.475 -11.421 -11.337 1.00 50.33 N ATOM 502 CA GLY A 98 5.871 -12.525 -10.519 1.00 13.33 C ATOM 503 C GLY A 98 5.370 -12.317 -9.131 1.00 11.25 C ATOM 504 O GLY A 98 4.193 -11.989 -8.937 1.00 13.11 O ATOM 0 H GLY A 98 4.569 -11.021 -11.091 1.00 50.33 H new ATOM 0 HA2 GLY A 98 5.473 -13.455 -10.926 1.00 13.33 H new ATOM 0 HA3 GLY A 98 6.957 -12.618 -10.515 1.00 13.33 H new ATOM 508 N ARG A 99 6.227 -12.475 -8.171 1.00 40.30 N ATOM 509 CA ARG A 99 5.854 -12.224 -6.803 1.00 52.53 C ATOM 510 C ARG A 99 6.553 -10.980 -6.344 1.00 52.04 C ATOM 511 O ARG A 99 7.724 -10.768 -6.671 1.00 51.24 O ATOM 512 CB ARG A 99 6.176 -13.396 -5.849 1.00 42.34 C ATOM 513 CG ARG A 99 5.338 -14.659 -6.035 1.00 70.14 C ATOM 514 CD ARG A 99 5.702 -15.422 -7.292 1.00 20.22 C ATOM 515 NE ARG A 99 4.883 -16.621 -7.459 1.00 33.50 N ATOM 516 CZ ARG A 99 5.149 -17.622 -8.309 1.00 65.10 C ATOM 517 NH1 ARG A 99 6.282 -17.621 -9.015 1.00 53.20 N ATOM 518 NH2 ARG A 99 4.290 -18.630 -8.432 1.00 71.01 N ATOM 0 H ARG A 99 7.192 -12.777 -8.304 1.00 40.30 H new ATOM 0 HA ARG A 99 4.771 -12.105 -6.772 1.00 52.53 H new ATOM 0 HB2 ARG A 99 7.227 -13.660 -5.971 1.00 42.34 H new ATOM 0 HB3 ARG A 99 6.051 -13.049 -4.823 1.00 42.34 H new ATOM 0 HG2 ARG A 99 5.470 -15.308 -5.170 1.00 70.14 H new ATOM 0 HG3 ARG A 99 4.283 -14.388 -6.072 1.00 70.14 H new ATOM 0 HD2 ARG A 99 5.577 -14.774 -8.159 1.00 20.22 H new ATOM 0 HD3 ARG A 99 6.754 -15.704 -7.254 1.00 20.22 H new ATOM 0 HE ARG A 99 4.044 -16.702 -6.884 1.00 33.50 H new ATOM 0 HH11 ARG A 99 6.949 -16.856 -8.908 1.00 53.20 H new ATOM 0 HH12 ARG A 99 6.481 -18.385 -9.661 1.00 53.20 H new ATOM 0 HH21 ARG A 99 3.432 -18.639 -7.880 1.00 71.01 H new ATOM 0 HH22 ARG A 99 4.489 -19.394 -9.078 1.00 71.01 H new ATOM 532 N ILE A 100 5.857 -10.152 -5.640 1.00 43.12 N ATOM 533 CA ILE A 100 6.432 -8.942 -5.143 1.00 34.32 C ATOM 534 C ILE A 100 6.775 -9.158 -3.689 1.00 11.45 C ATOM 535 O ILE A 100 5.891 -9.491 -2.894 1.00 42.12 O ATOM 536 CB ILE A 100 5.464 -7.736 -5.280 1.00 33.22 C ATOM 537 CG1 ILE A 100 5.066 -7.540 -6.754 1.00 62.04 C ATOM 538 CG2 ILE A 100 6.125 -6.467 -4.726 1.00 31.34 C ATOM 539 CD1 ILE A 100 4.055 -6.438 -6.987 1.00 23.24 C ATOM 0 H ILE A 100 4.877 -10.291 -5.392 1.00 43.12 H new ATOM 0 HA ILE A 100 7.320 -8.705 -5.729 1.00 34.32 H new ATOM 0 HB ILE A 100 4.561 -7.937 -4.703 1.00 33.22 H new ATOM 0 HG12 ILE A 100 5.963 -7.322 -7.334 1.00 62.04 H new ATOM 0 HG13 ILE A 100 4.659 -8.476 -7.136 1.00 62.04 H new ATOM 0 HG21 ILE A 100 5.439 -5.626 -4.826 1.00 31.34 H new ATOM 0 HG22 ILE A 100 6.369 -6.613 -3.674 1.00 31.34 H new ATOM 0 HG23 ILE A 100 7.038 -6.259 -5.284 1.00 31.34 H new ATOM 0 HD11 ILE A 100 3.831 -6.369 -8.052 1.00 23.24 H new ATOM 0 HD12 ILE A 100 3.140 -6.661 -6.438 1.00 23.24 H new ATOM 0 HD13 ILE A 100 4.464 -5.489 -6.640 1.00 23.24 H new ATOM 551 N PRO A 101 8.064 -9.047 -3.327 1.00 45.53 N ATOM 552 CA PRO A 101 8.502 -9.216 -1.949 1.00 63.44 C ATOM 553 C PRO A 101 7.798 -8.259 -1.008 1.00 43.12 C ATOM 554 O PRO A 101 7.862 -7.035 -1.181 1.00 15.22 O ATOM 555 CB PRO A 101 10.003 -8.900 -2.001 1.00 14.02 C ATOM 556 CG PRO A 101 10.393 -9.139 -3.411 1.00 4.21 C ATOM 557 CD PRO A 101 9.198 -8.776 -4.237 1.00 23.50 C ATOM 0 HA PRO A 101 8.279 -10.214 -1.572 1.00 63.44 H new ATOM 0 HB2 PRO A 101 10.201 -7.870 -1.705 1.00 14.02 H new ATOM 0 HB3 PRO A 101 10.566 -9.540 -1.321 1.00 14.02 H new ATOM 0 HG2 PRO A 101 11.256 -8.532 -3.685 1.00 4.21 H new ATOM 0 HG3 PRO A 101 10.673 -10.181 -3.567 1.00 4.21 H new ATOM 0 HD2 PRO A 101 9.225 -7.731 -4.547 1.00 23.50 H new ATOM 0 HD3 PRO A 101 9.138 -9.376 -5.145 1.00 23.50 H new ATOM 565 N ALA A 102 7.142 -8.828 -0.009 1.00 41.15 N ATOM 566 CA ALA A 102 6.446 -8.072 1.024 1.00 25.24 C ATOM 567 C ALA A 102 7.438 -7.202 1.767 1.00 44.34 C ATOM 568 O ALA A 102 7.118 -6.106 2.216 1.00 71.22 O ATOM 569 CB ALA A 102 5.733 -9.018 1.981 1.00 43.35 C ATOM 0 H ALA A 102 7.076 -9.839 0.110 1.00 41.15 H new ATOM 0 HA ALA A 102 5.695 -7.433 0.560 1.00 25.24 H new ATOM 0 HB1 ALA A 102 5.217 -8.440 2.748 1.00 43.35 H new ATOM 0 HB2 ALA A 102 5.008 -9.616 1.429 1.00 43.35 H new ATOM 0 HB3 ALA A 102 6.462 -9.676 2.453 1.00 43.35 H new ATOM 575 N ASP A 103 8.663 -7.695 1.843 1.00 64.51 N ATOM 576 CA ASP A 103 9.767 -6.972 2.443 1.00 21.40 C ATOM 577 C ASP A 103 10.082 -5.713 1.645 1.00 0.33 C ATOM 578 O ASP A 103 10.361 -4.660 2.216 1.00 74.21 O ATOM 579 CB ASP A 103 10.996 -7.864 2.539 1.00 64.22 C ATOM 580 CG ASP A 103 12.215 -7.132 3.040 1.00 63.01 C ATOM 581 OD1 ASP A 103 12.266 -6.776 4.229 1.00 12.24 O ATOM 582 OD2 ASP A 103 13.143 -6.906 2.247 1.00 22.41 O ATOM 0 H ASP A 103 8.919 -8.616 1.487 1.00 64.51 H new ATOM 0 HA ASP A 103 9.476 -6.674 3.450 1.00 21.40 H new ATOM 0 HB2 ASP A 103 10.781 -8.700 3.205 1.00 64.22 H new ATOM 0 HB3 ASP A 103 11.210 -8.286 1.557 1.00 64.22 H new ATOM 587 N VAL A 104 9.990 -5.813 0.327 1.00 52.12 N ATOM 588 CA VAL A 104 10.206 -4.657 -0.540 1.00 31.54 C ATOM 589 C VAL A 104 9.031 -3.692 -0.415 1.00 3.35 C ATOM 590 O VAL A 104 9.204 -2.477 -0.412 1.00 12.35 O ATOM 591 CB VAL A 104 10.439 -5.081 -2.023 1.00 52.50 C ATOM 592 CG1 VAL A 104 10.276 -3.900 -2.977 1.00 53.44 C ATOM 593 CG2 VAL A 104 11.834 -5.669 -2.176 1.00 60.03 C ATOM 0 H VAL A 104 9.768 -6.678 -0.167 1.00 52.12 H new ATOM 0 HA VAL A 104 11.114 -4.149 -0.215 1.00 31.54 H new ATOM 0 HB VAL A 104 9.689 -5.829 -2.279 1.00 52.50 H new ATOM 0 HG11 VAL A 104 10.446 -4.233 -4.001 1.00 53.44 H new ATOM 0 HG12 VAL A 104 9.267 -3.498 -2.889 1.00 53.44 H new ATOM 0 HG13 VAL A 104 10.999 -3.125 -2.723 1.00 53.44 H new ATOM 0 HG21 VAL A 104 11.993 -5.964 -3.213 1.00 60.03 H new ATOM 0 HG22 VAL A 104 12.576 -4.923 -1.893 1.00 60.03 H new ATOM 0 HG23 VAL A 104 11.934 -6.542 -1.531 1.00 60.03 H new ATOM 603 N ILE A 105 7.852 -4.251 -0.270 1.00 3.53 N ATOM 604 CA ILE A 105 6.640 -3.476 -0.070 1.00 44.22 C ATOM 605 C ILE A 105 6.737 -2.682 1.234 1.00 52.43 C ATOM 606 O ILE A 105 6.482 -1.479 1.261 1.00 73.24 O ATOM 607 CB ILE A 105 5.400 -4.405 -0.068 1.00 20.02 C ATOM 608 CG1 ILE A 105 5.287 -5.085 -1.439 1.00 44.03 C ATOM 609 CG2 ILE A 105 4.118 -3.638 0.286 1.00 34.55 C ATOM 610 CD1 ILE A 105 4.157 -6.089 -1.556 1.00 11.31 C ATOM 0 H ILE A 105 7.701 -5.260 -0.287 1.00 3.53 H new ATOM 0 HA ILE A 105 6.528 -2.770 -0.893 1.00 44.22 H new ATOM 0 HB ILE A 105 5.526 -5.166 0.702 1.00 20.02 H new ATOM 0 HG12 ILE A 105 5.153 -4.317 -2.201 1.00 44.03 H new ATOM 0 HG13 ILE A 105 6.228 -5.590 -1.658 1.00 44.03 H new ATOM 0 HG21 ILE A 105 3.270 -4.323 0.277 1.00 34.55 H new ATOM 0 HG22 ILE A 105 4.219 -3.199 1.278 1.00 34.55 H new ATOM 0 HG23 ILE A 105 3.953 -2.847 -0.446 1.00 34.55 H new ATOM 0 HD11 ILE A 105 4.154 -6.519 -2.558 1.00 11.31 H new ATOM 0 HD12 ILE A 105 4.297 -6.882 -0.822 1.00 11.31 H new ATOM 0 HD13 ILE A 105 3.206 -5.589 -1.373 1.00 11.31 H new ATOM 622 N ASP A 106 7.177 -3.342 2.285 1.00 32.35 N ATOM 623 CA ASP A 106 7.351 -2.694 3.584 1.00 23.43 C ATOM 624 C ASP A 106 8.423 -1.633 3.476 1.00 0.32 C ATOM 625 O ASP A 106 8.283 -0.548 4.012 1.00 11.01 O ATOM 626 CB ASP A 106 7.737 -3.707 4.655 1.00 4.22 C ATOM 627 CG ASP A 106 7.749 -3.108 6.048 1.00 41.12 C ATOM 628 OD1 ASP A 106 8.802 -2.613 6.501 1.00 51.33 O ATOM 629 OD2 ASP A 106 6.695 -3.143 6.729 1.00 33.24 O ATOM 0 H ASP A 106 7.424 -4.332 2.272 1.00 32.35 H new ATOM 0 HA ASP A 106 6.404 -2.238 3.873 1.00 23.43 H new ATOM 0 HB2 ASP A 106 7.037 -4.542 4.629 1.00 4.22 H new ATOM 0 HB3 ASP A 106 8.724 -4.111 4.429 1.00 4.22 H new ATOM 634 N ALA A 107 9.472 -1.949 2.731 1.00 4.32 N ATOM 635 CA ALA A 107 10.563 -1.027 2.474 1.00 34.02 C ATOM 636 C ALA A 107 10.041 0.227 1.777 1.00 32.14 C ATOM 637 O ALA A 107 10.415 1.342 2.134 1.00 72.24 O ATOM 638 CB ALA A 107 11.625 -1.697 1.621 1.00 33.42 C ATOM 0 H ALA A 107 9.589 -2.859 2.286 1.00 4.32 H new ATOM 0 HA ALA A 107 11.009 -0.738 3.426 1.00 34.02 H new ATOM 0 HB1 ALA A 107 12.438 -0.995 1.435 1.00 33.42 H new ATOM 0 HB2 ALA A 107 12.013 -2.572 2.143 1.00 33.42 H new ATOM 0 HB3 ALA A 107 11.188 -2.006 0.671 1.00 33.42 H new ATOM 644 N TYR A 108 9.171 0.022 0.802 1.00 64.31 N ATOM 645 CA TYR A 108 8.526 1.093 0.048 1.00 20.44 C ATOM 646 C TYR A 108 7.711 1.976 0.975 1.00 45.52 C ATOM 647 O TYR A 108 7.805 3.210 0.939 1.00 31.35 O ATOM 648 CB TYR A 108 7.614 0.478 -1.030 1.00 31.44 C ATOM 649 CG TYR A 108 6.787 1.471 -1.823 1.00 13.41 C ATOM 650 CD1 TYR A 108 5.461 1.732 -1.491 1.00 1.34 C ATOM 651 CD2 TYR A 108 7.327 2.136 -2.896 1.00 1.11 C ATOM 652 CE1 TYR A 108 4.713 2.629 -2.218 1.00 25.54 C ATOM 653 CE2 TYR A 108 6.587 3.035 -3.627 1.00 5.31 C ATOM 654 CZ TYR A 108 5.286 3.279 -3.287 1.00 4.12 C ATOM 655 OH TYR A 108 4.552 4.181 -4.019 1.00 22.11 O ATOM 0 H TYR A 108 8.885 -0.911 0.504 1.00 64.31 H new ATOM 0 HA TYR A 108 9.291 1.706 -0.428 1.00 20.44 H new ATOM 0 HB2 TYR A 108 8.232 -0.091 -1.724 1.00 31.44 H new ATOM 0 HB3 TYR A 108 6.939 -0.231 -0.550 1.00 31.44 H new ATOM 0 HD1 TYR A 108 5.013 1.223 -0.651 1.00 1.34 H new ATOM 0 HD2 TYR A 108 8.354 1.949 -3.171 1.00 1.11 H new ATOM 0 HE1 TYR A 108 3.684 2.822 -1.952 1.00 25.54 H new ATOM 0 HE2 TYR A 108 7.032 3.547 -4.467 1.00 5.31 H new ATOM 0 HH TYR A 108 5.108 4.549 -4.737 1.00 22.11 H new ATOM 665 N HIS A 109 6.930 1.337 1.811 1.00 41.13 N ATOM 666 CA HIS A 109 6.062 2.028 2.737 1.00 31.32 C ATOM 667 C HIS A 109 6.818 2.640 3.908 1.00 62.24 C ATOM 668 O HIS A 109 6.282 3.487 4.614 1.00 23.54 O ATOM 669 CB HIS A 109 4.921 1.118 3.225 1.00 14.52 C ATOM 670 CG HIS A 109 3.857 0.864 2.188 1.00 32.51 C ATOM 671 ND1 HIS A 109 3.812 -0.040 1.184 1.00 44.34 N flip ATOM 672 CD2 HIS A 109 2.676 1.569 2.106 1.00 72.15 C flip ATOM 673 CE1 HIS A 109 2.621 0.101 0.486 1.00 62.42 C flip ATOM 674 NE2 HIS A 109 1.972 1.080 1.077 1.00 74.00 N flip ATOM 0 H HIS A 109 6.877 0.320 1.870 1.00 41.13 H new ATOM 0 HA HIS A 109 5.620 2.857 2.184 1.00 31.32 H new ATOM 0 HB2 HIS A 109 5.341 0.163 3.542 1.00 14.52 H new ATOM 0 HB3 HIS A 109 4.459 1.570 4.103 1.00 14.52 H new ATOM 0 HD1 HIS A 109 4.541 -0.721 0.972 1.00 44.34 H new ATOM 0 HD2 HIS A 109 2.371 2.375 2.757 1.00 72.15 H new ATOM 0 HE1 HIS A 109 2.294 -0.475 -0.367 1.00 62.42 H new ATOM 682 N ALA A 110 8.036 2.201 4.137 1.00 53.52 N ATOM 683 CA ALA A 110 8.849 2.753 5.205 1.00 43.12 C ATOM 684 C ALA A 110 9.744 3.886 4.711 1.00 73.12 C ATOM 685 O ALA A 110 9.938 4.868 5.417 1.00 14.52 O ATOM 686 CB ALA A 110 9.688 1.670 5.867 1.00 52.15 C ATOM 0 H ALA A 110 8.488 1.462 3.599 1.00 53.52 H new ATOM 0 HA ALA A 110 8.164 3.167 5.945 1.00 43.12 H new ATOM 0 HB1 ALA A 110 10.288 2.110 6.664 1.00 52.15 H new ATOM 0 HB2 ALA A 110 9.032 0.907 6.286 1.00 52.15 H new ATOM 0 HB3 ALA A 110 10.346 1.216 5.126 1.00 52.15 H new ATOM 692 N ALA A 111 10.264 3.761 3.499 1.00 31.31 N ATOM 693 CA ALA A 111 11.173 4.764 2.945 1.00 11.11 C ATOM 694 C ALA A 111 10.444 6.034 2.598 1.00 72.12 C ATOM 695 O ALA A 111 9.304 6.003 2.120 1.00 33.14 O ATOM 696 CB ALA A 111 11.886 4.240 1.714 1.00 4.13 C ATOM 0 H ALA A 111 10.074 2.975 2.877 1.00 31.31 H new ATOM 0 HA ALA A 111 11.912 4.982 3.716 1.00 11.11 H new ATOM 0 HB1 ALA A 111 12.554 5.009 1.326 1.00 4.13 H new ATOM 0 HB2 ALA A 111 12.465 3.355 1.978 1.00 4.13 H new ATOM 0 HB3 ALA A 111 11.152 3.979 0.952 1.00 4.13 H new ATOM 702 N ASP A 112 11.081 7.131 2.852 1.00 23.14 N ATOM 703 CA ASP A 112 10.541 8.417 2.528 1.00 63.31 C ATOM 704 C ASP A 112 11.259 8.938 1.333 1.00 24.14 C ATOM 705 O ASP A 112 10.665 8.980 0.249 1.00 0.45 O ATOM 706 CB ASP A 112 10.667 9.399 3.681 1.00 43.15 C ATOM 707 CG ASP A 112 10.149 10.767 3.300 1.00 11.24 C ATOM 708 OD1 ASP A 112 8.912 10.935 3.166 1.00 64.15 O ATOM 709 OD2 ASP A 112 10.958 11.701 3.144 1.00 61.04 O ATOM 710 OXT ASP A 112 12.455 9.220 1.436 1.00 38.47 O ATOM 0 H ASP A 112 12.000 7.163 3.294 1.00 23.14 H new ATOM 0 HA ASP A 112 9.476 8.306 2.322 1.00 63.31 H new ATOM 0 HB2 ASP A 112 10.112 9.025 4.542 1.00 43.15 H new ATOM 0 HB3 ASP A 112 11.711 9.475 3.984 1.00 43.15 H new TER 715 ASP A 112