USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: A 84 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 2.45 K(o=2.3,f=-8.9!) USER MOD Set 2.2: A 89 HIS : no HD1:sc= -0.172 X(o=2.3,f=2.5) USER MOD Set 2.3: A 90 THR OG1 : rot 180:sc= 0.0555 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 164:sc= 1.01 (180deg=0.85) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.171 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0313) USER MOD Single : A 100 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.4) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 90:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.994 6.578 9.530 1.00 1.00 N ATOM 2 CA ALA A 79 0.108 5.930 8.764 1.00 1.00 C ATOM 3 C ALA A 79 0.464 6.735 7.511 1.00 1.00 C ATOM 4 O ALA A 79 -0.364 7.472 6.992 1.00 1.00 O ATOM 5 CB ALA A 79 -0.309 4.496 8.390 1.00 1.00 C ATOM 0 HA ALA A 79 0.999 5.897 9.391 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.494 4.018 7.829 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.507 3.926 9.298 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.210 4.527 7.778 1.00 1.00 H new ATOM 11 N ARG A 80 1.685 6.570 6.991 1.00 1.00 N ATOM 12 CA ARG A 80 2.192 7.158 5.724 1.00 1.00 C ATOM 13 C ARG A 80 1.511 6.564 4.466 1.00 1.00 C ATOM 14 O ARG A 80 2.159 5.991 3.594 1.00 1.00 O ATOM 15 CB ARG A 80 3.736 7.060 5.705 1.00 1.00 C ATOM 16 CG ARG A 80 4.362 7.940 6.805 1.00 1.00 C ATOM 17 CD ARG A 80 4.426 9.425 6.428 1.00 1.00 C ATOM 18 NE ARG A 80 4.451 10.290 7.628 1.00 1.00 N ATOM 19 CZ ARG A 80 3.438 10.969 8.137 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.250 10.970 7.618 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.576 11.729 9.177 1.00 1.00 N ATOM 0 H ARG A 80 2.389 5.997 7.457 1.00 1.00 H new ATOM 0 HA ARG A 80 1.920 8.213 5.689 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.039 6.023 5.848 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.111 7.370 4.730 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.784 7.829 7.722 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.369 7.582 7.018 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.316 9.610 5.826 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.565 9.682 5.811 1.00 1.00 H new ATOM 0 HE ARG A 80 5.344 10.371 8.114 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.061 10.428 6.775 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.504 11.513 8.053 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.487 11.816 9.628 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.774 12.240 9.545 1.00 1.00 H new ATOM 35 N LYS A 81 0.179 6.665 4.409 1.00 1.00 N ATOM 36 CA LYS A 81 -0.730 6.246 3.341 1.00 1.00 C ATOM 37 C LYS A 81 -0.325 6.858 2.007 1.00 1.00 C ATOM 38 O LYS A 81 -0.102 8.061 1.877 1.00 1.00 O ATOM 39 CB LYS A 81 -2.159 6.701 3.706 1.00 1.00 C ATOM 40 CG LYS A 81 -2.808 5.876 4.829 1.00 1.00 C ATOM 41 CD LYS A 81 -3.841 6.701 5.606 1.00 1.00 C ATOM 42 CE LYS A 81 -4.613 5.804 6.588 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.378 6.606 7.583 1.00 1.00 N ATOM 0 H LYS A 81 -0.337 7.082 5.184 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.687 5.161 3.242 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.130 7.748 4.008 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.787 6.643 2.817 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.289 4.995 4.404 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.037 5.519 5.512 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.341 7.502 6.151 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.536 7.173 4.911 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.298 5.163 6.033 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.914 5.149 7.109 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.885 5.967 8.228 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.721 7.199 8.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.062 7.213 7.088 1.00 1.00 H new ATOM 57 N VAL A 82 -0.263 5.981 1.019 1.00 1.00 N ATOM 58 CA VAL A 82 -0.047 6.327 -0.387 1.00 1.00 C ATOM 59 C VAL A 82 -1.293 6.957 -1.009 1.00 1.00 C ATOM 60 O VAL A 82 -2.401 6.434 -0.886 1.00 1.00 O ATOM 61 CB VAL A 82 0.329 5.071 -1.198 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.455 5.342 -2.704 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.643 4.490 -0.675 1.00 1.00 C ATOM 0 H VAL A 82 -0.364 4.978 1.171 1.00 1.00 H new ATOM 0 HA VAL A 82 0.767 7.051 -0.418 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.485 4.358 -1.066 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.721 4.419 -3.219 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.496 5.710 -3.088 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.229 6.090 -2.876 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.904 3.603 -1.252 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.434 5.233 -0.774 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.529 4.220 0.375 1.00 1.00 H new ATOM 73 N LYS A 83 -1.097 8.051 -1.740 1.00 1.00 N ATOM 74 CA LYS A 83 -2.090 8.647 -2.616 1.00 1.00 C ATOM 75 C LYS A 83 -1.641 8.366 -4.040 1.00 1.00 C ATOM 76 O LYS A 83 -0.515 8.689 -4.426 1.00 1.00 O ATOM 77 CB LYS A 83 -2.234 10.161 -2.418 1.00 1.00 C ATOM 78 CG LYS A 83 -3.424 10.501 -1.519 1.00 1.00 C ATOM 79 CD LYS A 83 -3.458 12.018 -1.293 1.00 1.00 C ATOM 80 CE LYS A 83 -4.770 12.460 -0.648 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.628 13.794 -0.027 1.00 1.00 N ATOM 0 H LYS A 83 -0.213 8.560 -1.736 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.065 8.216 -2.390 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.320 10.560 -1.978 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.359 10.645 -3.387 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.353 10.168 -1.981 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.337 9.980 -0.566 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.622 12.311 -0.657 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.329 12.532 -2.246 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.559 12.486 -1.400 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.072 11.733 0.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.570 14.191 0.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -4.104 13.707 0.867 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.110 14.424 -0.672 1.00 1.00 H new ATOM 95 N GLN A 84 -2.497 7.698 -4.802 1.00 1.00 N ATOM 96 CA GLN A 84 -2.314 7.594 -6.231 1.00 1.00 C ATOM 97 C GLN A 84 -2.928 8.877 -6.777 1.00 1.00 C ATOM 98 O GLN A 84 -3.954 9.345 -6.284 1.00 1.00 O ATOM 99 CB GLN A 84 -2.962 6.314 -6.796 1.00 1.00 C ATOM 100 CG GLN A 84 -3.668 6.469 -8.147 1.00 1.00 C ATOM 101 CD GLN A 84 -4.178 5.122 -8.655 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.352 4.791 -8.553 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.320 4.280 -9.192 1.00 1.00 N ATOM 0 H GLN A 84 -3.325 7.221 -4.446 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.268 7.502 -6.522 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.190 5.551 -6.895 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.685 5.943 -6.069 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.502 7.164 -8.048 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.979 6.899 -8.874 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.338 4.541 -9.284 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.637 3.366 -9.516 1.00 1.00 H new ATOM 112 N TYR A 85 -2.322 9.411 -7.821 1.00 1.00 N ATOM 113 CA TYR A 85 -2.837 10.557 -8.562 1.00 1.00 C ATOM 114 C TYR A 85 -2.892 10.175 -10.040 1.00 1.00 C ATOM 115 O TYR A 85 -1.987 9.502 -10.526 1.00 1.00 O ATOM 116 CB TYR A 85 -1.934 11.778 -8.329 1.00 1.00 C ATOM 117 CG TYR A 85 -1.703 12.174 -6.882 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.631 13.006 -6.231 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.536 11.760 -6.208 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.396 13.449 -4.915 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.287 12.203 -4.896 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.209 13.059 -4.254 1.00 1.00 C ATOM 123 OH TYR A 85 -0.959 13.503 -2.993 1.00 1.00 O ATOM 0 H TYR A 85 -1.439 9.056 -8.189 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.838 10.824 -8.222 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.966 11.581 -8.789 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.368 12.630 -8.852 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.532 13.308 -6.745 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.167 11.103 -6.699 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.116 14.081 -4.416 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.608 11.889 -4.380 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.102 13.142 -2.683 1.00 1.00 H new ATOM 133 N LYS A 86 -3.925 10.607 -10.761 1.00 1.00 N ATOM 134 CA LYS A 86 -4.108 10.357 -12.198 1.00 1.00 C ATOM 135 C LYS A 86 -4.460 11.668 -12.893 1.00 1.00 C ATOM 136 O LYS A 86 -5.197 12.472 -12.334 1.00 1.00 O ATOM 137 CB LYS A 86 -5.193 9.279 -12.380 1.00 1.00 C ATOM 138 CG LYS A 86 -5.565 9.036 -13.854 1.00 1.00 C ATOM 139 CD LYS A 86 -6.395 7.755 -14.001 1.00 1.00 C ATOM 140 CE LYS A 86 -6.682 7.478 -15.485 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.523 6.261 -15.668 1.00 1.00 N ATOM 0 H LYS A 86 -4.682 11.157 -10.354 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.191 9.984 -12.654 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.844 8.344 -11.941 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.086 9.576 -11.831 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.129 9.886 -14.236 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.659 8.959 -14.455 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.859 6.913 -13.563 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.332 7.855 -13.454 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.187 8.338 -15.924 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.741 7.353 -16.020 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.695 6.107 -16.682 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.030 5.436 -15.271 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.431 6.390 -15.178 1.00 1.00 H new ATOM 155 N ASN A 87 -3.939 11.886 -14.095 1.00 1.00 N ATOM 156 CA ASN A 87 -4.080 13.154 -14.807 1.00 1.00 C ATOM 157 C ASN A 87 -5.041 13.055 -16.017 1.00 1.00 C ATOM 158 O ASN A 87 -4.674 12.461 -17.035 1.00 1.00 O ATOM 159 CB ASN A 87 -2.673 13.593 -15.209 1.00 1.00 C ATOM 160 CG ASN A 87 -2.634 14.975 -15.814 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.583 15.470 -16.400 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.545 15.674 -15.654 1.00 1.00 N ATOM 0 H ASN A 87 -3.404 11.185 -14.607 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.540 13.901 -14.161 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.027 13.569 -14.332 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.266 12.878 -15.924 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.492 16.626 -16.017 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.746 15.269 -15.166 1.00 1.00 H new ATOM 169 N PRO A 88 -6.238 13.679 -15.958 1.00 1.00 N ATOM 170 CA PRO A 88 -7.190 13.755 -17.073 1.00 1.00 C ATOM 171 C PRO A 88 -6.628 14.287 -18.409 1.00 1.00 C ATOM 172 O PRO A 88 -7.141 13.935 -19.474 1.00 1.00 O ATOM 173 CB PRO A 88 -8.322 14.665 -16.577 1.00 1.00 C ATOM 174 CG PRO A 88 -8.286 14.505 -15.059 1.00 1.00 C ATOM 175 CD PRO A 88 -6.799 14.330 -14.779 1.00 1.00 C ATOM 0 HA PRO A 88 -7.505 12.741 -17.322 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.160 15.701 -16.873 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.286 14.363 -16.987 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.695 15.378 -14.550 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.865 13.643 -14.728 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.320 15.293 -14.601 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.639 13.725 -13.887 1.00 1.00 H new ATOM 183 N HIS A 89 -5.586 15.131 -18.371 1.00 1.00 N ATOM 184 CA HIS A 89 -5.015 15.818 -19.544 1.00 1.00 C ATOM 185 C HIS A 89 -3.916 15.023 -20.270 1.00 1.00 C ATOM 186 O HIS A 89 -3.642 15.305 -21.437 1.00 1.00 O ATOM 187 CB HIS A 89 -4.476 17.191 -19.103 1.00 1.00 C ATOM 188 CG HIS A 89 -5.490 18.033 -18.368 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.523 18.750 -18.945 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.553 18.221 -17.015 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.200 19.372 -17.957 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.624 19.066 -16.773 1.00 1.00 N ATOM 0 H HIS A 89 -5.103 15.362 -17.503 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.821 15.926 -20.270 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.607 17.042 -18.462 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.133 17.736 -19.982 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.893 17.792 -16.275 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.061 20.010 -18.090 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -6.926 19.400 -15.858 1.00 1.00 H new ATOM 201 N THR A 90 -3.298 14.040 -19.608 1.00 1.00 N ATOM 202 CA THR A 90 -2.140 13.287 -20.139 1.00 1.00 C ATOM 203 C THR A 90 -2.323 11.764 -20.099 1.00 1.00 C ATOM 204 O THR A 90 -1.638 11.047 -20.831 1.00 1.00 O ATOM 205 CB THR A 90 -0.859 13.627 -19.359 1.00 1.00 C ATOM 206 OG1 THR A 90 -0.990 13.149 -18.039 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.593 15.126 -19.238 1.00 1.00 C ATOM 0 H THR A 90 -3.585 13.736 -18.678 1.00 1.00 H new ATOM 0 HA THR A 90 -2.060 13.594 -21.182 1.00 1.00 H new ATOM 0 HB THR A 90 -0.040 13.168 -19.913 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.178 13.359 -17.533 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.327 15.288 -18.676 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.491 15.559 -20.233 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.425 15.602 -18.719 1.00 1.00 H new ATOM 215 N GLY A 91 -3.243 11.254 -19.267 1.00 1.00 N ATOM 216 CA GLY A 91 -3.420 9.820 -19.018 1.00 1.00 C ATOM 217 C GLY A 91 -2.324 9.194 -18.140 1.00 1.00 C ATOM 218 O GLY A 91 -2.285 7.970 -18.002 1.00 1.00 O ATOM 0 H GLY A 91 -3.894 11.837 -18.741 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.387 9.662 -18.541 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.447 9.297 -19.974 1.00 1.00 H new ATOM 222 N GLU A 92 -1.427 9.994 -17.551 1.00 1.00 N ATOM 223 CA GLU A 92 -0.411 9.533 -16.622 1.00 1.00 C ATOM 224 C GLU A 92 -0.995 9.348 -15.225 1.00 1.00 C ATOM 225 O GLU A 92 -1.983 9.965 -14.824 1.00 1.00 O ATOM 226 CB GLU A 92 0.769 10.514 -16.547 1.00 1.00 C ATOM 227 CG GLU A 92 1.714 10.366 -17.739 1.00 1.00 C ATOM 228 CD GLU A 92 2.733 9.222 -17.533 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.334 8.031 -17.525 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.946 9.506 -17.381 1.00 1.00 O ATOM 0 H GLU A 92 -1.394 11.000 -17.716 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.050 8.575 -16.995 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.390 11.535 -16.510 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.322 10.346 -15.623 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.132 10.175 -18.641 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.248 11.303 -17.896 1.00 1.00 H new ATOM 237 N VAL A 93 -0.306 8.507 -14.472 1.00 1.00 N ATOM 238 CA VAL A 93 -0.600 8.127 -13.092 1.00 1.00 C ATOM 239 C VAL A 93 0.701 8.120 -12.279 1.00 1.00 C ATOM 240 O VAL A 93 1.799 7.926 -12.804 1.00 1.00 O ATOM 241 CB VAL A 93 -1.260 6.739 -13.057 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.797 6.326 -11.670 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.437 6.648 -14.043 1.00 1.00 C ATOM 0 H VAL A 93 0.528 8.039 -14.827 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.291 8.848 -12.656 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.454 6.060 -13.334 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.246 5.335 -11.734 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.976 6.307 -10.953 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.548 7.044 -11.342 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.879 5.653 -13.991 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.189 7.393 -13.782 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.079 6.833 -15.056 1.00 1.00 H new ATOM 253 N ILE A 94 0.551 8.305 -10.975 1.00 1.00 N ATOM 254 CA ILE A 94 1.596 8.303 -9.949 1.00 1.00 C ATOM 255 C ILE A 94 1.051 7.681 -8.663 1.00 1.00 C ATOM 256 O ILE A 94 -0.158 7.551 -8.483 1.00 1.00 O ATOM 257 CB ILE A 94 2.120 9.729 -9.601 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.534 10.888 -10.434 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.656 9.751 -9.655 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.905 12.255 -9.854 1.00 1.00 C ATOM 0 H ILE A 94 -0.371 8.473 -10.572 1.00 1.00 H new ATOM 0 HA ILE A 94 2.425 7.727 -10.360 1.00 1.00 H new ATOM 0 HB ILE A 94 1.761 9.918 -8.589 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.898 10.818 -11.459 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.449 10.793 -10.474 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.014 10.751 -9.411 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.056 9.036 -8.935 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.989 9.481 -10.657 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.472 13.042 -10.471 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.518 12.336 -8.838 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.990 12.362 -9.839 1.00 1.00 H new ATOM 272 N GLU A 95 1.957 7.409 -7.735 1.00 1.00 N ATOM 273 CA GLU A 95 1.729 6.972 -6.358 1.00 1.00 C ATOM 274 C GLU A 95 2.827 7.545 -5.453 1.00 1.00 C ATOM 275 O GLU A 95 4.014 7.307 -5.687 1.00 1.00 O ATOM 276 CB GLU A 95 1.808 5.443 -6.285 1.00 1.00 C ATOM 277 CG GLU A 95 0.495 4.772 -6.678 1.00 1.00 C ATOM 278 CD GLU A 95 0.641 3.237 -6.690 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.895 2.633 -5.620 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.492 2.620 -7.773 1.00 1.00 O ATOM 0 H GLU A 95 2.953 7.494 -7.939 1.00 1.00 H new ATOM 0 HA GLU A 95 0.747 7.318 -6.035 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.603 5.091 -6.942 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.076 5.144 -5.272 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.289 5.061 -5.978 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.186 5.119 -7.664 1.00 1.00 H new ATOM 287 N THR A 96 2.439 8.297 -4.423 1.00 1.00 N ATOM 288 CA THR A 96 3.371 8.927 -3.463 1.00 1.00 C ATOM 289 C THR A 96 2.742 8.965 -2.067 1.00 1.00 C ATOM 290 O THR A 96 1.519 8.950 -1.936 1.00 1.00 O ATOM 291 CB THR A 96 3.815 10.348 -3.907 1.00 1.00 C ATOM 292 OG1 THR A 96 3.083 11.357 -3.239 1.00 1.00 O ATOM 293 CG2 THR A 96 3.650 10.648 -5.407 1.00 1.00 C ATOM 0 H THR A 96 1.459 8.494 -4.222 1.00 1.00 H new ATOM 0 HA THR A 96 4.272 8.314 -3.435 1.00 1.00 H new ATOM 0 HB THR A 96 4.875 10.355 -3.655 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.389 12.238 -3.541 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.988 11.663 -5.614 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.245 9.942 -5.987 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.600 10.551 -5.684 1.00 1.00 H new ATOM 301 N LYS A 97 3.546 9.015 -1.002 1.00 1.00 N ATOM 302 CA LYS A 97 3.067 9.181 0.389 1.00 1.00 C ATOM 303 C LYS A 97 3.107 10.657 0.839 1.00 1.00 C ATOM 304 O LYS A 97 2.943 10.954 2.025 1.00 1.00 O ATOM 305 CB LYS A 97 3.909 8.295 1.324 1.00 1.00 C ATOM 306 CG LYS A 97 3.981 6.812 0.908 1.00 1.00 C ATOM 307 CD LYS A 97 5.055 6.044 1.695 1.00 1.00 C ATOM 308 CE LYS A 97 5.412 4.688 1.063 1.00 1.00 C ATOM 309 NZ LYS A 97 6.185 4.844 -0.208 1.00 1.00 N ATOM 0 H LYS A 97 4.561 8.941 -1.073 1.00 1.00 H new ATOM 0 HA LYS A 97 2.024 8.869 0.436 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.922 8.696 1.369 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.497 8.357 2.331 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.010 6.343 1.068 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.196 6.745 -0.159 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.955 6.655 1.761 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.704 5.882 2.714 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.996 4.101 1.772 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.497 4.130 0.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.520 3.913 -0.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.572 5.260 -0.938 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.001 5.468 -0.044 1.00 1.00 H new ATOM 323 N GLY A 98 3.377 11.566 -0.104 1.00 1.00 N ATOM 324 CA GLY A 98 3.648 12.987 0.093 1.00 1.00 C ATOM 325 C GLY A 98 4.955 13.448 -0.566 1.00 1.00 C ATOM 326 O GLY A 98 5.546 12.746 -1.395 1.00 1.00 O ATOM 0 H GLY A 98 3.414 11.307 -1.090 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.819 13.568 -0.312 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.693 13.197 1.162 1.00 1.00 H new ATOM 330 N GLY A 99 5.404 14.634 -0.156 1.00 1.00 N ATOM 331 CA GLY A 99 6.709 15.200 -0.480 1.00 1.00 C ATOM 332 C GLY A 99 6.901 15.740 -1.905 1.00 1.00 C ATOM 333 O GLY A 99 6.101 15.536 -2.822 1.00 1.00 O ATOM 0 H GLY A 99 4.845 15.250 0.434 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.909 16.012 0.220 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.464 14.434 -0.304 1.00 1.00 H new ATOM 337 N ASN A 100 8.018 16.448 -2.069 1.00 1.00 N ATOM 338 CA ASN A 100 8.600 16.907 -3.326 1.00 1.00 C ATOM 339 C ASN A 100 8.853 15.681 -4.234 1.00 1.00 C ATOM 340 O ASN A 100 9.795 14.915 -4.022 1.00 1.00 O ATOM 341 CB ASN A 100 9.867 17.707 -2.944 1.00 1.00 C ATOM 342 CG ASN A 100 10.913 17.923 -4.026 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.699 17.739 -5.217 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.089 18.341 -3.608 1.00 1.00 N ATOM 0 H ASN A 100 8.579 16.736 -1.267 1.00 1.00 H new ATOM 0 HA ASN A 100 7.951 17.563 -3.906 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.551 18.685 -2.582 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.347 17.198 -2.109 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.836 18.516 -4.280 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.253 18.490 -2.612 1.00 1.00 H new ATOM 351 N HIS A 101 7.964 15.465 -5.218 1.00 1.00 N ATOM 352 CA HIS A 101 8.046 14.381 -6.211 1.00 1.00 C ATOM 353 C HIS A 101 7.864 14.955 -7.623 1.00 1.00 C ATOM 354 O HIS A 101 6.879 15.648 -7.876 1.00 1.00 O ATOM 355 CB HIS A 101 7.033 13.279 -5.834 1.00 1.00 C ATOM 356 CG HIS A 101 7.236 11.996 -6.607 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.207 11.033 -6.376 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.492 11.583 -7.679 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.052 10.055 -7.291 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.021 10.371 -8.099 1.00 1.00 N ATOM 0 H HIS A 101 7.144 16.058 -5.348 1.00 1.00 H new ATOM 0 HA HIS A 101 9.030 13.912 -6.210 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.113 13.070 -4.767 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.022 13.647 -6.012 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.652 12.102 -8.116 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.656 9.163 -7.364 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.686 9.814 -8.885 1.00 1.00 H new ATOM 369 N LYS A 102 8.779 14.644 -8.550 1.00 1.00 N ATOM 370 CA LYS A 102 8.903 15.284 -9.880 1.00 1.00 C ATOM 371 C LYS A 102 7.597 15.456 -10.667 1.00 1.00 C ATOM 372 O LYS A 102 7.137 16.582 -10.812 1.00 1.00 O ATOM 373 CB LYS A 102 10.016 14.573 -10.672 1.00 1.00 C ATOM 374 CG LYS A 102 10.484 15.434 -11.849 1.00 1.00 C ATOM 375 CD LYS A 102 11.816 14.914 -12.410 1.00 1.00 C ATOM 376 CE LYS A 102 12.600 16.106 -12.958 1.00 1.00 C ATOM 377 NZ LYS A 102 14.008 15.738 -13.263 1.00 1.00 N ATOM 0 H LYS A 102 9.479 13.918 -8.397 1.00 1.00 H new ATOM 0 HA LYS A 102 9.185 16.323 -9.708 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.858 14.361 -10.013 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.651 13.614 -11.040 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.727 15.428 -12.633 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.600 16.468 -11.525 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.386 14.410 -11.630 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.637 14.182 -13.198 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.116 16.477 -13.861 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.584 16.918 -12.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.512 16.569 -13.633 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.476 15.407 -12.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.022 14.980 -13.975 1.00 1.00 H new ATOM 391 N THR A 103 6.945 14.371 -11.091 1.00 1.00 N ATOM 392 CA THR A 103 5.700 14.438 -11.898 1.00 1.00 C ATOM 393 C THR A 103 4.577 15.182 -11.169 1.00 1.00 C ATOM 394 O THR A 103 3.898 16.027 -11.754 1.00 1.00 O ATOM 395 CB THR A 103 5.216 13.037 -12.308 1.00 1.00 C ATOM 396 OG1 THR A 103 6.269 12.340 -12.944 1.00 1.00 O ATOM 397 CG2 THR A 103 4.036 13.132 -13.276 1.00 1.00 C ATOM 0 H THR A 103 7.254 13.420 -10.892 1.00 1.00 H new ATOM 0 HA THR A 103 5.951 15.000 -12.798 1.00 1.00 H new ATOM 0 HB THR A 103 4.899 12.508 -11.409 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.960 11.447 -13.203 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.710 12.129 -13.552 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.213 13.661 -12.796 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.342 13.674 -14.171 1.00 1.00 H new ATOM 405 N LEU A 104 4.431 14.922 -9.865 1.00 1.00 N ATOM 406 CA LEU A 104 3.433 15.567 -9.004 1.00 1.00 C ATOM 407 C LEU A 104 3.624 17.096 -8.962 1.00 1.00 C ATOM 408 O LEU A 104 2.650 17.844 -9.030 1.00 1.00 O ATOM 409 CB LEU A 104 3.522 14.902 -7.614 1.00 1.00 C ATOM 410 CG LEU A 104 2.472 15.338 -6.579 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.053 15.041 -7.056 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.694 14.578 -5.272 1.00 1.00 C ATOM 0 H LEU A 104 5.013 14.246 -9.370 1.00 1.00 H new ATOM 0 HA LEU A 104 2.428 15.425 -9.402 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.444 13.823 -7.746 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.511 15.102 -7.202 1.00 1.00 H new ATOM 0 HG LEU A 104 2.584 16.413 -6.435 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.339 15.363 -6.298 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.862 15.577 -7.985 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.943 13.970 -7.226 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.949 14.888 -4.540 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.601 13.507 -5.453 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.691 14.796 -4.890 1.00 1.00 H new ATOM 424 N LYS A 105 4.881 17.567 -8.935 1.00 1.00 N ATOM 425 CA LYS A 105 5.219 18.999 -9.007 1.00 1.00 C ATOM 426 C LYS A 105 4.920 19.615 -10.375 1.00 1.00 C ATOM 427 O LYS A 105 4.516 20.774 -10.425 1.00 1.00 O ATOM 428 CB LYS A 105 6.696 19.218 -8.620 1.00 1.00 C ATOM 429 CG LYS A 105 6.997 19.062 -7.116 1.00 1.00 C ATOM 430 CD LYS A 105 6.299 20.070 -6.180 1.00 1.00 C ATOM 431 CE LYS A 105 6.498 21.533 -6.623 1.00 1.00 C ATOM 432 NZ LYS A 105 5.941 22.488 -5.625 1.00 1.00 N ATOM 0 H LYS A 105 5.698 16.961 -8.862 1.00 1.00 H new ATOM 0 HA LYS A 105 4.578 19.514 -8.291 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.312 18.511 -9.175 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.996 20.217 -8.935 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.712 18.055 -6.811 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.074 19.146 -6.970 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.232 19.848 -6.145 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.684 19.946 -5.168 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.561 21.730 -6.763 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.015 21.691 -7.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.092 23.463 -5.955 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.922 22.315 -5.511 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.420 22.354 -4.711 1.00 1.00 H new ATOM 446 N GLU A 106 5.033 18.867 -11.474 1.00 1.00 N ATOM 447 CA GLU A 106 4.692 19.389 -12.804 1.00 1.00 C ATOM 448 C GLU A 106 3.196 19.624 -12.927 1.00 1.00 C ATOM 449 O GLU A 106 2.754 20.654 -13.417 1.00 1.00 O ATOM 450 CB GLU A 106 5.087 18.446 -13.943 1.00 1.00 C ATOM 451 CG GLU A 106 6.506 17.927 -13.820 1.00 1.00 C ATOM 452 CD GLU A 106 6.988 17.299 -15.140 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.789 16.077 -15.353 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.577 18.025 -15.980 1.00 1.00 O ATOM 0 H GLU A 106 5.357 17.900 -11.472 1.00 1.00 H new ATOM 0 HA GLU A 106 5.254 20.318 -12.895 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.398 17.602 -13.963 1.00 1.00 H new ATOM 0 HB3 GLU A 106 4.979 18.968 -14.893 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.171 18.744 -13.539 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.557 17.186 -13.022 1.00 1.00 H new ATOM 461 N TRP A 107 2.404 18.676 -12.434 1.00 1.00 N ATOM 462 CA TRP A 107 0.942 18.799 -12.459 1.00 1.00 C ATOM 463 C TRP A 107 0.437 19.992 -11.629 1.00 1.00 C ATOM 464 O TRP A 107 -0.487 20.696 -12.045 1.00 1.00 O ATOM 465 CB TRP A 107 0.295 17.491 -12.002 1.00 1.00 C ATOM 466 CG TRP A 107 0.557 16.252 -12.806 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.373 16.119 -13.880 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.002 14.924 -12.575 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.377 14.805 -14.303 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.585 14.019 -13.503 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.952 14.392 -11.677 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.308 12.650 -13.503 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.290 13.025 -11.712 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.648 12.153 -12.611 1.00 1.00 C ATOM 0 H TRP A 107 2.746 17.813 -12.012 1.00 1.00 H new ATOM 0 HA TRP A 107 0.647 18.996 -13.490 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.619 17.299 -10.979 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.783 17.646 -11.971 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.935 16.920 -14.336 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.902 14.462 -15.108 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.425 15.041 -10.955 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.824 11.986 -14.181 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.048 12.643 -11.044 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.893 11.101 -12.612 1.00 1.00 H new ATOM 485 N LYS A 108 1.086 20.290 -10.495 1.00 1.00 N ATOM 486 CA LYS A 108 0.803 21.517 -9.726 1.00 1.00 C ATOM 487 C LYS A 108 1.170 22.789 -10.499 1.00 1.00 C ATOM 488 O LYS A 108 0.455 23.783 -10.400 1.00 1.00 O ATOM 489 CB LYS A 108 1.569 21.519 -8.400 1.00 1.00 C ATOM 490 CG LYS A 108 1.020 20.466 -7.444 1.00 1.00 C ATOM 491 CD LYS A 108 1.695 20.622 -6.083 1.00 1.00 C ATOM 492 CE LYS A 108 1.252 19.477 -5.174 1.00 1.00 C ATOM 493 NZ LYS A 108 1.747 19.683 -3.796 1.00 1.00 N ATOM 0 H LYS A 108 1.811 19.700 -10.087 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.271 21.518 -9.542 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.626 21.328 -8.587 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.500 22.504 -7.939 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.060 20.577 -7.343 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.202 19.467 -7.841 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.779 20.614 -6.197 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.428 21.581 -5.638 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.164 19.410 -5.169 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.628 18.531 -5.563 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.436 18.894 -3.194 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.786 19.724 -3.803 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.368 20.576 -3.421 1.00 1.00 H new ATOM 507 N ALA A 109 2.255 22.758 -11.279 1.00 1.00 N ATOM 508 CA ALA A 109 2.669 23.875 -12.119 1.00 1.00 C ATOM 509 C ALA A 109 1.655 24.119 -13.245 1.00 1.00 C ATOM 510 O ALA A 109 1.221 25.248 -13.491 1.00 1.00 O ATOM 511 CB ALA A 109 4.047 23.565 -12.726 1.00 1.00 C ATOM 0 H ALA A 109 2.872 21.948 -11.342 1.00 1.00 H new ATOM 0 HA ALA A 109 2.723 24.774 -11.505 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.363 24.397 -13.356 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.773 23.420 -11.926 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.984 22.658 -13.327 1.00 1.00 H new ATOM 517 N LYS A 110 1.294 23.026 -13.927 1.00 1.00 N ATOM 518 CA LYS A 110 0.500 23.013 -15.140 1.00 1.00 C ATOM 519 C LYS A 110 -0.968 23.407 -14.913 1.00 1.00 C ATOM 520 O LYS A 110 -1.533 24.114 -15.751 1.00 1.00 O ATOM 521 CB LYS A 110 0.589 21.631 -15.801 1.00 1.00 C ATOM 522 CG LYS A 110 1.867 21.381 -16.617 1.00 1.00 C ATOM 523 CD LYS A 110 1.710 20.023 -17.323 1.00 1.00 C ATOM 524 CE LYS A 110 2.939 19.510 -18.075 1.00 1.00 C ATOM 525 NZ LYS A 110 3.310 20.373 -19.237 1.00 1.00 N ATOM 0 H LYS A 110 1.564 22.089 -13.627 1.00 1.00 H new ATOM 0 HA LYS A 110 0.918 23.772 -15.801 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.517 20.869 -15.025 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.273 21.502 -16.456 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.017 22.177 -17.347 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.742 21.376 -15.967 1.00 1.00 H new ATOM 0 HD2 LYS A 110 1.429 19.279 -16.578 1.00 1.00 H new ATOM 0 HD3 LYS A 110 0.882 20.097 -18.028 1.00 1.00 H new ATOM 0 HE2 LYS A 110 3.782 19.453 -17.387 1.00 1.00 H new ATOM 0 HE3 LYS A 110 2.746 18.497 -18.428 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 4.148 19.978 -19.709 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.518 20.408 -19.910 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.522 21.334 -18.902 1.00 1.00 H new ATOM 539 N TRP A 111 -1.562 22.990 -13.784 1.00 1.00 N ATOM 540 CA TRP A 111 -2.988 23.218 -13.470 1.00 1.00 C ATOM 541 C TRP A 111 -3.232 23.719 -12.036 1.00 1.00 C ATOM 542 O TRP A 111 -3.825 24.787 -11.869 1.00 1.00 O ATOM 543 CB TRP A 111 -3.802 21.943 -13.754 1.00 1.00 C ATOM 544 CG TRP A 111 -3.661 21.393 -15.145 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.304 21.841 -16.248 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.771 20.337 -15.610 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.857 21.150 -17.361 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.890 20.226 -17.026 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.841 19.490 -14.976 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -2.113 19.327 -17.774 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -1.047 18.599 -15.718 1.00 1.00 C ATOM 552 CH2 TRP A 111 -1.189 18.503 -17.113 1.00 1.00 C ATOM 0 H TRP A 111 -1.064 22.480 -13.054 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.327 24.021 -14.124 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.501 21.173 -13.043 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.855 22.154 -13.569 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.052 22.620 -16.258 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.200 21.305 -18.309 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.736 19.526 -13.902 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.225 19.270 -18.847 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 -0.320 17.982 -15.211 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.591 17.799 -17.673 1.00 1.00 H new ATOM 563 N GLY A 112 -2.766 22.997 -11.005 1.00 1.00 N ATOM 564 CA GLY A 112 -2.804 23.464 -9.604 1.00 1.00 C ATOM 565 C GLY A 112 -2.932 22.350 -8.553 1.00 1.00 C ATOM 566 O GLY A 112 -3.459 21.280 -8.853 1.00 1.00 O ATOM 0 H GLY A 112 -2.351 22.072 -11.116 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.896 24.032 -9.401 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.642 24.151 -9.488 1.00 1.00 H new ATOM 570 N PRO A 113 -2.511 22.586 -7.294 1.00 1.00 N ATOM 571 CA PRO A 113 -2.569 21.578 -6.228 1.00 1.00 C ATOM 572 C PRO A 113 -3.993 21.132 -5.861 1.00 1.00 C ATOM 573 O PRO A 113 -4.203 19.970 -5.521 1.00 1.00 O ATOM 574 CB PRO A 113 -1.837 22.193 -5.031 1.00 1.00 C ATOM 575 CG PRO A 113 -1.886 23.697 -5.287 1.00 1.00 C ATOM 576 CD PRO A 113 -1.886 23.810 -6.807 1.00 1.00 C ATOM 0 HA PRO A 113 -2.096 20.657 -6.568 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.325 21.934 -4.091 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.810 21.834 -4.966 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.779 24.147 -4.853 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.027 24.205 -4.849 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.440 24.690 -7.134 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.871 23.911 -7.192 1.00 1.00 H new ATOM 584 N GLU A 114 -4.984 22.019 -5.991 1.00 1.00 N ATOM 585 CA GLU A 114 -6.400 21.710 -5.735 1.00 1.00 C ATOM 586 C GLU A 114 -6.914 20.636 -6.696 1.00 1.00 C ATOM 587 O GLU A 114 -7.550 19.659 -6.303 1.00 1.00 O ATOM 588 CB GLU A 114 -7.256 22.966 -5.941 1.00 1.00 C ATOM 589 CG GLU A 114 -6.698 24.220 -5.270 1.00 1.00 C ATOM 590 CD GLU A 114 -7.715 25.376 -5.312 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.739 26.136 -6.312 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.498 25.540 -4.344 1.00 1.00 O ATOM 0 H GLU A 114 -4.827 22.984 -6.280 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.475 21.352 -4.708 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.355 23.153 -7.010 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.258 22.777 -5.556 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.440 23.997 -4.235 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.778 24.524 -5.769 1.00 1.00 H new ATOM 599 N ALA A 115 -6.580 20.833 -7.971 1.00 1.00 N ATOM 600 CA ALA A 115 -6.882 19.921 -9.065 1.00 1.00 C ATOM 601 C ALA A 115 -6.248 18.556 -8.797 1.00 1.00 C ATOM 602 O ALA A 115 -6.912 17.523 -8.773 1.00 1.00 O ATOM 603 CB ALA A 115 -6.327 20.521 -10.362 1.00 1.00 C ATOM 0 H ALA A 115 -6.073 21.663 -8.278 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.960 19.784 -9.153 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.544 19.851 -11.194 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.794 21.489 -10.544 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.248 20.650 -10.271 1.00 1.00 H new ATOM 609 N VAL A 116 -4.945 18.596 -8.528 1.00 1.00 N ATOM 610 CA VAL A 116 -4.083 17.446 -8.327 1.00 1.00 C ATOM 611 C VAL A 116 -4.579 16.561 -7.179 1.00 1.00 C ATOM 612 O VAL A 116 -4.738 15.354 -7.357 1.00 1.00 O ATOM 613 CB VAL A 116 -2.650 17.956 -8.118 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.671 16.928 -7.558 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.111 18.463 -9.462 1.00 1.00 C ATOM 0 H VAL A 116 -4.442 19.479 -8.441 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.101 16.802 -9.206 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.719 18.743 -7.367 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.688 17.385 -7.447 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.023 16.583 -6.586 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.603 16.081 -8.241 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.093 18.829 -9.331 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.113 17.648 -10.186 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.744 19.273 -9.826 1.00 1.00 H new ATOM 625 N GLU A 117 -4.912 17.158 -6.032 1.00 1.00 N ATOM 626 CA GLU A 117 -5.520 16.456 -4.896 1.00 1.00 C ATOM 627 C GLU A 117 -6.918 15.910 -5.229 1.00 1.00 C ATOM 628 O GLU A 117 -7.273 14.812 -4.793 1.00 1.00 O ATOM 629 CB GLU A 117 -5.675 17.435 -3.720 1.00 1.00 C ATOM 630 CG GLU A 117 -4.383 17.682 -2.943 1.00 1.00 C ATOM 631 CD GLU A 117 -4.208 16.601 -1.850 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.048 15.402 -2.181 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.321 16.914 -0.640 1.00 1.00 O ATOM 0 H GLU A 117 -4.766 18.153 -5.863 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.865 15.621 -4.647 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.046 18.387 -4.100 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.430 17.048 -3.036 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.531 17.665 -3.623 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.407 18.672 -2.487 1.00 1.00 H new ATOM 640 N SER A 118 -7.714 16.653 -6.006 1.00 1.00 N ATOM 641 CA SER A 118 -9.084 16.250 -6.370 1.00 1.00 C ATOM 642 C SER A 118 -9.106 15.001 -7.256 1.00 1.00 C ATOM 643 O SER A 118 -10.045 14.204 -7.179 1.00 1.00 O ATOM 644 CB SER A 118 -9.848 17.382 -7.071 1.00 1.00 C ATOM 645 OG SER A 118 -9.987 18.503 -6.216 1.00 1.00 O ATOM 0 H SER A 118 -7.431 17.550 -6.401 1.00 1.00 H new ATOM 0 HA SER A 118 -9.582 16.017 -5.429 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.320 17.675 -7.978 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.833 17.027 -7.375 1.00 1.00 H new ATOM 0 HG SER A 118 -9.223 19.104 -6.338 1.00 1.00 H new ATOM 651 N TRP A 119 -8.062 14.795 -8.061 1.00 1.00 N ATOM 652 CA TRP A 119 -7.871 13.585 -8.863 1.00 1.00 C ATOM 653 C TRP A 119 -7.328 12.379 -8.065 1.00 1.00 C ATOM 654 O TRP A 119 -7.199 11.295 -8.642 1.00 1.00 O ATOM 655 CB TRP A 119 -6.909 13.872 -10.025 1.00 1.00 C ATOM 656 CG TRP A 119 -7.129 15.087 -10.881 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.313 15.685 -11.155 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.119 15.862 -11.603 1.00 1.00 C ATOM 659 NE1 TRP A 119 -8.102 16.790 -11.960 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.768 16.947 -12.266 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.719 15.752 -11.778 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -6.066 17.885 -13.034 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -4.004 16.681 -12.560 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.673 17.750 -13.179 1.00 1.00 C ATOM 0 H TRP A 119 -7.312 15.477 -8.176 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.863 13.313 -9.223 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.904 13.943 -9.608 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.921 13.002 -10.682 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.276 15.350 -10.799 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.842 17.411 -12.286 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.188 14.940 -11.303 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.588 18.702 -13.509 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.937 16.571 -12.684 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -4.119 18.468 -13.766 1.00 1.00 H new ATOM 675 N ALA A 120 -6.958 12.532 -6.784 1.00 1.00 N ATOM 676 CA ALA A 120 -6.322 11.472 -6.021 1.00 1.00 C ATOM 677 C ALA A 120 -7.253 10.307 -5.643 1.00 1.00 C ATOM 678 O ALA A 120 -8.485 10.352 -5.718 1.00 1.00 O ATOM 679 CB ALA A 120 -5.622 12.022 -4.770 1.00 1.00 C ATOM 0 H ALA A 120 -7.095 13.395 -6.258 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.578 11.053 -6.699 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.157 11.202 -4.223 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.857 12.740 -5.067 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.354 12.515 -4.131 1.00 1.00 H new ATOM 685 N THR A 121 -6.573 9.280 -5.159 1.00 1.00 N ATOM 686 CA THR A 121 -7.047 7.957 -4.748 1.00 1.00 C ATOM 687 C THR A 121 -6.221 7.508 -3.551 1.00 1.00 C ATOM 688 O THR A 121 -5.006 7.676 -3.548 1.00 1.00 O ATOM 689 CB THR A 121 -6.810 6.962 -5.887 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.447 7.373 -7.085 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.343 5.580 -5.520 1.00 1.00 C ATOM 0 H THR A 121 -5.564 9.356 -5.028 1.00 1.00 H new ATOM 0 HA THR A 121 -8.108 8.000 -4.501 1.00 1.00 H new ATOM 0 HB THR A 121 -5.732 6.923 -6.045 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.273 6.715 -7.790 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.163 4.890 -6.344 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.833 5.219 -4.627 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.414 5.643 -5.326 1.00 1.00 H new ATOM 699 N LEU A 122 -6.855 6.907 -2.551 1.00 1.00 N ATOM 700 CA LEU A 122 -6.213 6.467 -1.311 1.00 1.00 C ATOM 701 C LEU A 122 -5.866 4.976 -1.406 1.00 1.00 C ATOM 702 O LEU A 122 -6.732 4.145 -1.678 1.00 1.00 O ATOM 703 CB LEU A 122 -7.179 6.763 -0.149 1.00 1.00 C ATOM 704 CG LEU A 122 -6.776 6.140 1.204 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.409 6.612 1.710 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.822 6.484 2.261 1.00 1.00 C ATOM 0 H LEU A 122 -7.855 6.706 -2.577 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.278 7.001 -1.139 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.257 7.843 -0.026 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.171 6.400 -0.419 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.714 5.065 1.037 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.190 6.134 2.665 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.640 6.344 0.985 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.423 7.694 1.840 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.534 6.042 3.215 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.889 7.567 2.368 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.791 6.089 1.956 1.00 1.00 H new ATOM 718 N LEU A 123 -4.597 4.657 -1.157 1.00 1.00 N ATOM 719 CA LEU A 123 -4.019 3.320 -1.235 1.00 1.00 C ATOM 720 C LEU A 123 -3.334 2.942 0.083 1.00 1.00 C ATOM 721 O LEU A 123 -2.415 3.610 0.558 1.00 1.00 O ATOM 722 CB LEU A 123 -3.039 3.276 -2.423 1.00 1.00 C ATOM 723 CG LEU A 123 -3.686 3.579 -3.785 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.602 3.509 -4.851 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.772 2.571 -4.165 1.00 1.00 C ATOM 0 H LEU A 123 -3.911 5.360 -0.882 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.807 2.584 -1.398 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.238 3.994 -2.246 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.579 2.289 -2.464 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.148 4.564 -3.716 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.038 3.721 -5.827 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.828 4.245 -4.632 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.163 2.511 -4.858 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.192 2.837 -5.135 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.339 1.572 -4.218 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.561 2.585 -3.413 1.00 1.00 H new