USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 470 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 39 SER OG : rot -93:sc= 1.56 USER MOD Set 1.2: A 40 GLN : amide:sc= 1.6 K(o=3.7,f=0.36) USER MOD Set 1.3: A 43 ASN : amide:sc= 0.529 K(o=3.7,f=1.6) USER MOD Set 2.1: A 26 GLN : amide:sc= -5.73! C(o=-8.2!,f=-6.4!) USER MOD Set 2.2: A 55 GLN : amide:sc= -2.47! K(o=-8.2!,f=-6.4) USER MOD Set 3.1: A 21 ASN : amide:sc= -1.49 K(o=-2.7,f=-7.1!) USER MOD Set 3.2: A 52 ASN : amide:sc= -1.22 K(o=-2.7,f=-1.1) USER MOD Single : A 1 VAL N :NH3+ 167:sc= -0.0359 (180deg=-0.226) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.249) USER MOD Single : A 6 ASN : amide:sc= -0.474 X(o=-0.47,f=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.0477 (180deg=-0.531) USER MOD Single : A 9 MET CE :methyl -173:sc= -0.0266 (180deg=-0.0643) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.398 K(o=0.4,f=-3.1!) USER MOD Single : A 24 ASN : amide:sc= -0.021 X(o=-0.021,f=-0.021) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 1.58 (180deg=1.27) USER MOD Single : A 33 SER OG : rot 65:sc= 1.2 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 95:sc= 0.915 USER MOD Single : A 49 LYS NZ :NH3+ -127:sc= 1.14 (180deg=-0.144) USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= 0.275 (180deg=-0.0863) USER MOD Single : A 58 LYS NZ :NH3+ -125:sc= 1.17 (180deg=0.0788) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.574 -12.854 -14.217 1.00 0.00 N ATOM 2 CA VAL A 1 10.182 -12.415 -14.514 1.00 0.00 C ATOM 3 C VAL A 1 10.005 -12.272 -16.029 1.00 0.00 C ATOM 4 O VAL A 1 10.754 -11.543 -16.687 1.00 0.00 O ATOM 5 CB VAL A 1 9.899 -11.082 -13.786 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.824 -9.962 -14.299 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.437 -10.671 -14.003 1.00 0.00 C ATOM 0 H1 VAL A 1 11.764 -12.741 -13.201 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.687 -13.854 -14.481 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.244 -12.275 -14.761 1.00 0.00 H new ATOM 0 HA VAL A 1 9.468 -13.157 -14.157 1.00 0.00 H new ATOM 0 HB VAL A 1 10.089 -11.231 -12.723 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.602 -9.036 -13.769 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.863 -10.240 -14.125 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.662 -9.817 -15.367 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.243 -9.730 -13.487 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.249 -10.546 -15.069 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.779 -11.444 -13.607 1.00 0.00 H new ATOM 17 N ASP A 2 9.016 -12.989 -16.575 1.00 0.00 N ATOM 18 CA ASP A 2 8.744 -12.953 -18.014 1.00 0.00 C ATOM 19 C ASP A 2 8.071 -11.633 -18.404 1.00 0.00 C ATOM 20 O ASP A 2 8.691 -10.781 -19.046 1.00 0.00 O ATOM 21 CB ASP A 2 7.849 -14.141 -18.410 1.00 0.00 C ATOM 22 CG ASP A 2 8.570 -15.467 -18.142 1.00 0.00 C ATOM 23 OD1 ASP A 2 9.572 -15.718 -18.794 1.00 0.00 O ATOM 24 OD2 ASP A 2 8.111 -16.210 -17.288 1.00 0.00 O ATOM 0 H ASP A 2 8.394 -13.598 -16.044 1.00 0.00 H new ATOM 0 HA ASP A 2 9.691 -13.027 -18.548 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.917 -14.106 -17.846 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.586 -14.070 -19.465 1.00 0.00 H new ATOM 29 N ASN A 3 6.799 -11.475 -18.010 1.00 0.00 N ATOM 30 CA ASN A 3 6.039 -10.259 -18.315 1.00 0.00 C ATOM 31 C ASN A 3 6.232 -9.218 -17.211 1.00 0.00 C ATOM 32 O ASN A 3 6.726 -8.118 -17.469 1.00 0.00 O ATOM 33 CB ASN A 3 4.545 -10.595 -18.461 1.00 0.00 C ATOM 34 CG ASN A 3 4.334 -11.622 -19.575 1.00 0.00 C ATOM 35 OD1 ASN A 3 3.767 -12.689 -19.340 1.00 0.00 O ATOM 36 ND2 ASN A 3 4.756 -11.361 -20.782 1.00 0.00 N ATOM 0 H ASN A 3 6.278 -12.174 -17.481 1.00 0.00 H new ATOM 0 HA ASN A 3 6.407 -9.846 -19.254 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.160 -10.987 -17.519 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.982 -9.688 -18.683 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.616 -12.041 -21.529 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.226 -10.477 -20.978 1.00 0.00 H new ATOM 43 N LYS A 4 5.843 -9.581 -15.984 1.00 0.00 N ATOM 44 CA LYS A 4 5.973 -8.690 -14.823 1.00 0.00 C ATOM 45 C LYS A 4 5.506 -9.415 -13.553 1.00 0.00 C ATOM 46 O LYS A 4 4.706 -10.353 -13.625 1.00 0.00 O ATOM 47 CB LYS A 4 5.148 -7.401 -15.033 1.00 0.00 C ATOM 48 CG LYS A 4 6.076 -6.177 -15.172 1.00 0.00 C ATOM 49 CD LYS A 4 6.777 -5.884 -13.833 1.00 0.00 C ATOM 50 CE LYS A 4 7.587 -4.585 -13.939 1.00 0.00 C ATOM 51 NZ LYS A 4 8.688 -4.758 -14.933 1.00 0.00 N ATOM 0 H LYS A 4 5.434 -10.490 -15.767 1.00 0.00 H new ATOM 0 HA LYS A 4 7.021 -8.414 -14.711 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.531 -7.499 -15.926 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.470 -7.256 -14.192 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.820 -6.362 -15.947 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.498 -5.308 -15.486 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.037 -5.797 -13.037 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.435 -6.712 -13.568 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.937 -3.764 -14.241 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.001 -4.323 -12.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.361 -3.970 -14.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.181 -5.656 -14.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.290 -4.769 -15.894 1.00 0.00 H new ATOM 65 N PHE A 5 6.013 -8.973 -12.394 1.00 0.00 N ATOM 66 CA PHE A 5 5.655 -9.587 -11.105 1.00 0.00 C ATOM 67 C PHE A 5 4.340 -9.017 -10.554 1.00 0.00 C ATOM 68 O PHE A 5 4.199 -8.774 -9.351 1.00 0.00 O ATOM 69 CB PHE A 5 6.809 -9.428 -10.087 1.00 0.00 C ATOM 70 CG PHE A 5 7.379 -8.022 -10.130 1.00 0.00 C ATOM 71 CD1 PHE A 5 8.428 -7.722 -11.011 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.864 -7.023 -9.292 1.00 0.00 C ATOM 73 CE1 PHE A 5 8.959 -6.430 -11.056 1.00 0.00 C ATOM 74 CE2 PHE A 5 7.397 -5.728 -9.339 1.00 0.00 C ATOM 75 CZ PHE A 5 8.445 -5.433 -10.221 1.00 0.00 C ATOM 0 H PHE A 5 6.670 -8.196 -12.321 1.00 0.00 H new ATOM 0 HA PHE A 5 5.496 -10.652 -11.274 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.446 -9.647 -9.083 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.595 -10.150 -10.307 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.826 -8.491 -11.656 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.057 -7.251 -8.611 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.766 -6.202 -11.736 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.000 -4.957 -8.695 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.856 -4.435 -10.256 1.00 0.00 H new ATOM 85 N ASN A 6 3.368 -8.834 -11.452 1.00 0.00 N ATOM 86 CA ASN A 6 2.050 -8.319 -11.075 1.00 0.00 C ATOM 87 C ASN A 6 1.349 -9.275 -10.102 1.00 0.00 C ATOM 88 O ASN A 6 0.609 -8.840 -9.219 1.00 0.00 O ATOM 89 CB ASN A 6 1.180 -8.141 -12.330 1.00 0.00 C ATOM 90 CG ASN A 6 1.848 -7.179 -13.314 1.00 0.00 C ATOM 91 OD1 ASN A 6 2.259 -6.081 -12.936 1.00 0.00 O ATOM 92 ND2 ASN A 6 1.987 -7.532 -14.563 1.00 0.00 N ATOM 0 H ASN A 6 3.470 -9.035 -12.447 1.00 0.00 H new ATOM 0 HA ASN A 6 2.188 -7.356 -10.583 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.020 -9.107 -12.809 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.199 -7.759 -12.048 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.436 -6.899 -15.225 1.00 0.00 H new ATOM 0 HD22 ASN A 6 1.647 -8.441 -14.877 1.00 0.00 H new ATOM 99 N LYS A 7 1.575 -10.579 -10.292 1.00 0.00 N ATOM 100 CA LYS A 7 0.955 -11.611 -9.450 1.00 0.00 C ATOM 101 C LYS A 7 1.362 -11.456 -7.981 1.00 0.00 C ATOM 102 O LYS A 7 0.522 -11.563 -7.080 1.00 0.00 O ATOM 103 CB LYS A 7 1.385 -12.996 -9.955 1.00 0.00 C ATOM 104 CG LYS A 7 0.615 -14.111 -9.219 1.00 0.00 C ATOM 105 CD LYS A 7 -0.825 -14.203 -9.752 1.00 0.00 C ATOM 106 CE LYS A 7 -1.544 -15.397 -9.111 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.904 -16.666 -9.563 1.00 0.00 N ATOM 0 H LYS A 7 2.184 -10.947 -11.023 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.128 -11.501 -9.514 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.204 -13.069 -11.027 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.456 -13.127 -9.803 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.123 -15.066 -9.356 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.602 -13.908 -8.148 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.363 -13.282 -9.531 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.814 -14.313 -10.836 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.499 -15.322 -8.025 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.598 -15.391 -9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.564 -17.457 -9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.662 -16.593 -10.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.039 -16.834 -9.011 1.00 0.00 H new ATOM 121 N GLU A 8 2.655 -11.221 -7.757 1.00 0.00 N ATOM 122 CA GLU A 8 3.200 -11.069 -6.400 1.00 0.00 C ATOM 123 C GLU A 8 2.544 -9.902 -5.654 1.00 0.00 C ATOM 124 O GLU A 8 2.412 -9.943 -4.426 1.00 0.00 O ATOM 125 CB GLU A 8 4.719 -10.834 -6.473 1.00 0.00 C ATOM 126 CG GLU A 8 5.433 -12.062 -7.076 1.00 0.00 C ATOM 127 CD GLU A 8 5.173 -13.324 -6.243 1.00 0.00 C ATOM 128 OE1 GLU A 8 5.371 -13.277 -5.038 1.00 0.00 O ATOM 129 OE2 GLU A 8 4.792 -14.321 -6.829 1.00 0.00 O ATOM 0 H GLU A 8 3.350 -11.131 -8.498 1.00 0.00 H new ATOM 0 HA GLU A 8 2.987 -11.987 -5.852 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.927 -9.952 -7.079 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.109 -10.634 -5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.088 -12.221 -8.098 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.505 -11.873 -7.128 1.00 0.00 H new ATOM 136 N MET A 9 2.153 -8.866 -6.400 1.00 0.00 N ATOM 137 CA MET A 9 1.526 -7.674 -5.811 1.00 0.00 C ATOM 138 C MET A 9 0.275 -8.035 -5.013 1.00 0.00 C ATOM 139 O MET A 9 -0.071 -7.335 -4.059 1.00 0.00 O ATOM 140 CB MET A 9 1.169 -6.668 -6.912 1.00 0.00 C ATOM 141 CG MET A 9 2.456 -6.192 -7.590 1.00 0.00 C ATOM 142 SD MET A 9 2.061 -5.048 -8.932 1.00 0.00 S ATOM 143 CE MET A 9 3.763 -4.808 -9.490 1.00 0.00 C ATOM 0 H MET A 9 2.258 -8.826 -7.414 1.00 0.00 H new ATOM 0 HA MET A 9 2.245 -7.224 -5.126 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.507 -7.131 -7.644 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.632 -5.820 -6.487 1.00 0.00 H new ATOM 0 HG2 MET A 9 3.101 -5.701 -6.861 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.009 -7.047 -7.980 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.790 -4.028 -10.251 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.385 -4.512 -8.645 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.143 -5.739 -9.911 1.00 0.00 H new ATOM 153 N ARG A 10 -0.396 -9.124 -5.405 1.00 0.00 N ATOM 154 CA ARG A 10 -1.610 -9.575 -4.713 1.00 0.00 C ATOM 155 C ARG A 10 -1.354 -9.691 -3.205 1.00 0.00 C ATOM 156 O ARG A 10 -2.249 -9.438 -2.393 1.00 0.00 O ATOM 157 CB ARG A 10 -2.057 -10.933 -5.277 1.00 0.00 C ATOM 158 CG ARG A 10 -3.414 -11.339 -4.673 1.00 0.00 C ATOM 159 CD ARG A 10 -3.837 -12.716 -5.205 1.00 0.00 C ATOM 160 NE ARG A 10 -4.063 -12.658 -6.653 1.00 0.00 N ATOM 161 CZ ARG A 10 -4.501 -13.713 -7.346 1.00 0.00 C ATOM 162 NH1 ARG A 10 -4.743 -14.850 -6.750 1.00 0.00 N ATOM 163 NH2 ARG A 10 -4.687 -13.608 -8.630 1.00 0.00 N ATOM 0 H ARG A 10 -0.121 -9.708 -6.195 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.400 -8.842 -4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.136 -10.876 -6.363 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.309 -11.693 -5.052 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.343 -11.367 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.170 -10.595 -4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.065 -13.452 -4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.747 -13.044 -4.702 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.880 -11.784 -7.147 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.598 -14.940 -5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.077 -15.648 -7.290 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.498 -12.724 -9.102 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.021 -14.410 -9.164 1.00 0.00 H new ATOM 177 N ASN A 11 -0.120 -10.070 -2.853 1.00 0.00 N ATOM 178 CA ASN A 11 0.278 -10.218 -1.451 1.00 0.00 C ATOM 179 C ASN A 11 0.149 -8.894 -0.690 1.00 0.00 C ATOM 180 O ASN A 11 -0.240 -8.884 0.481 1.00 0.00 O ATOM 181 CB ASN A 11 1.728 -10.713 -1.376 1.00 0.00 C ATOM 182 CG ASN A 11 2.090 -11.063 0.065 1.00 0.00 C ATOM 183 OD1 ASN A 11 2.791 -10.303 0.734 1.00 0.00 O ATOM 184 ND2 ASN A 11 1.654 -12.175 0.587 1.00 0.00 N ATOM 0 H ASN A 11 0.621 -10.280 -3.522 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.388 -10.944 -0.986 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.855 -11.588 -2.014 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.403 -9.944 -1.752 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.893 -12.415 1.549 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.073 -12.805 0.034 1.00 0.00 H new ATOM 191 N ALA A 12 0.485 -7.782 -1.365 1.00 0.00 N ATOM 192 CA ALA A 12 0.417 -6.446 -0.756 1.00 0.00 C ATOM 193 C ALA A 12 -0.410 -5.491 -1.628 1.00 0.00 C ATOM 194 O ALA A 12 0.105 -4.908 -2.588 1.00 0.00 O ATOM 195 CB ALA A 12 1.838 -5.883 -0.571 1.00 0.00 C ATOM 0 H ALA A 12 0.806 -7.784 -2.333 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.068 -6.535 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.781 -4.893 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.410 -6.546 0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.330 -5.812 -1.541 1.00 0.00 H new ATOM 201 N TYR A 13 -1.694 -5.333 -1.281 1.00 0.00 N ATOM 202 CA TYR A 13 -2.586 -4.443 -2.029 1.00 0.00 C ATOM 203 C TYR A 13 -3.777 -4.014 -1.157 1.00 0.00 C ATOM 204 O TYR A 13 -3.766 -2.916 -0.594 1.00 0.00 O ATOM 205 CB TYR A 13 -3.070 -5.139 -3.315 1.00 0.00 C ATOM 206 CG TYR A 13 -3.771 -4.134 -4.209 1.00 0.00 C ATOM 207 CD1 TYR A 13 -3.026 -3.356 -5.107 1.00 0.00 C ATOM 208 CD2 TYR A 13 -5.164 -3.980 -4.144 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.671 -2.429 -5.936 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.807 -3.053 -4.973 1.00 0.00 C ATOM 211 CZ TYR A 13 -5.060 -2.278 -5.868 1.00 0.00 C ATOM 212 OH TYR A 13 -5.695 -1.364 -6.685 1.00 0.00 O ATOM 0 H TYR A 13 -2.134 -5.807 -0.492 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.034 -3.546 -2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.224 -5.580 -3.842 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.750 -5.954 -3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.953 -3.472 -5.160 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.741 -4.577 -3.454 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.096 -1.831 -6.627 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.879 -2.936 -4.922 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.659 -1.386 -6.512 1.00 0.00 H new ATOM 222 N TRP A 14 -4.793 -4.882 -1.044 1.00 0.00 N ATOM 223 CA TRP A 14 -5.980 -4.580 -0.234 1.00 0.00 C ATOM 224 C TRP A 14 -5.597 -4.354 1.228 1.00 0.00 C ATOM 225 O TRP A 14 -6.220 -3.544 1.926 1.00 0.00 O ATOM 226 CB TRP A 14 -6.984 -5.736 -0.306 1.00 0.00 C ATOM 227 CG TRP A 14 -7.490 -5.896 -1.710 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.119 -6.878 -2.565 1.00 0.00 C ATOM 229 CD2 TRP A 14 -8.451 -5.069 -2.429 1.00 0.00 C ATOM 230 NE1 TRP A 14 -7.790 -6.704 -3.763 1.00 0.00 N ATOM 231 CE2 TRP A 14 -8.622 -5.603 -3.728 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.183 -3.917 -2.083 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -9.489 -5.017 -4.652 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.056 -3.325 -3.011 1.00 0.00 C ATOM 235 CH2 TRP A 14 -10.208 -3.874 -4.293 1.00 0.00 C ATOM 0 H TRP A 14 -4.816 -5.794 -1.501 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.432 -3.672 -0.634 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.510 -6.660 0.025 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.818 -5.546 0.369 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.415 -7.668 -2.348 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.683 -7.315 -4.573 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.073 -3.486 -1.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.603 -5.444 -5.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.613 -2.442 -2.736 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.880 -3.414 -5.002 1.00 0.00 H new ATOM 246 N GLU A 15 -4.570 -5.084 1.680 1.00 0.00 N ATOM 247 CA GLU A 15 -4.091 -4.976 3.062 1.00 0.00 C ATOM 248 C GLU A 15 -3.831 -3.513 3.429 1.00 0.00 C ATOM 249 O GLU A 15 -4.040 -3.108 4.572 1.00 0.00 O ATOM 250 CB GLU A 15 -2.801 -5.795 3.235 1.00 0.00 C ATOM 251 CG GLU A 15 -2.378 -5.815 4.721 1.00 0.00 C ATOM 252 CD GLU A 15 -1.046 -6.562 4.931 1.00 0.00 C ATOM 253 OE1 GLU A 15 -0.619 -7.285 4.040 1.00 0.00 O ATOM 254 OE2 GLU A 15 -0.476 -6.407 6.001 1.00 0.00 O ATOM 0 H GLU A 15 -4.056 -5.755 1.109 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.860 -5.370 3.727 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.958 -6.814 2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.004 -5.365 2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.281 -4.792 5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.159 -6.292 5.314 1.00 0.00 H new ATOM 261 N ILE A 16 -3.389 -2.732 2.440 1.00 0.00 N ATOM 262 CA ILE A 16 -3.113 -1.308 2.648 1.00 0.00 C ATOM 263 C ILE A 16 -4.407 -0.576 3.025 1.00 0.00 C ATOM 264 O ILE A 16 -4.432 0.215 3.970 1.00 0.00 O ATOM 265 CB ILE A 16 -2.511 -0.701 1.359 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.229 -1.468 0.974 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.162 0.784 1.571 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.749 -1.023 -0.412 1.00 0.00 C ATOM 0 H ILE A 16 -3.215 -3.060 1.490 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.396 -1.194 3.461 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.250 -0.783 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.450 -1.285 1.714 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.423 -2.541 0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.740 1.193 0.653 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.065 1.336 1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.434 0.875 2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.156 -1.569 -0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.525 -1.229 -1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.537 0.046 -0.398 1.00 0.00 H new ATOM 280 N ALA A 17 -5.471 -0.851 2.270 1.00 0.00 N ATOM 281 CA ALA A 17 -6.772 -0.225 2.513 1.00 0.00 C ATOM 282 C ALA A 17 -7.378 -0.706 3.836 1.00 0.00 C ATOM 283 O ALA A 17 -8.248 -0.035 4.402 1.00 0.00 O ATOM 284 CB ALA A 17 -7.728 -0.550 1.359 1.00 0.00 C ATOM 0 H ALA A 17 -5.458 -1.503 1.485 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.625 0.853 2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.695 -0.082 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.314 -0.170 0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.856 -1.630 1.286 1.00 0.00 H new ATOM 290 N LEU A 18 -6.923 -1.876 4.306 1.00 0.00 N ATOM 291 CA LEU A 18 -7.429 -2.464 5.555 1.00 0.00 C ATOM 292 C LEU A 18 -7.288 -1.484 6.732 1.00 0.00 C ATOM 293 O LEU A 18 -8.198 -1.376 7.559 1.00 0.00 O ATOM 294 CB LEU A 18 -6.658 -3.770 5.854 1.00 0.00 C ATOM 295 CG LEU A 18 -7.559 -4.822 6.540 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.152 -4.270 7.844 1.00 0.00 C ATOM 297 CD2 LEU A 18 -8.697 -5.246 5.592 1.00 0.00 C ATOM 0 H LEU A 18 -6.206 -2.433 3.841 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.490 -2.682 5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.263 -4.180 4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.804 -3.550 6.494 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.944 -5.690 6.778 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.782 -5.029 8.307 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.345 -4.002 8.526 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.751 -3.386 7.626 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.325 -5.987 6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.299 -4.375 5.334 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.273 -5.676 4.685 1.00 0.00 H new ATOM 309 N LEU A 19 -6.157 -0.764 6.800 1.00 0.00 N ATOM 310 CA LEU A 19 -5.941 0.201 7.887 1.00 0.00 C ATOM 311 C LEU A 19 -7.009 1.311 7.805 1.00 0.00 C ATOM 312 O LEU A 19 -7.120 1.982 6.774 1.00 0.00 O ATOM 313 CB LEU A 19 -4.537 0.829 7.790 1.00 0.00 C ATOM 314 CG LEU A 19 -3.387 -0.215 7.930 1.00 0.00 C ATOM 315 CD1 LEU A 19 -3.749 -1.361 8.891 1.00 0.00 C ATOM 316 CD2 LEU A 19 -3.031 -0.800 6.556 1.00 0.00 C ATOM 0 H LEU A 19 -5.392 -0.830 6.129 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.021 -0.323 8.840 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.440 1.341 6.832 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.430 1.585 8.568 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.530 0.313 8.347 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.915 -2.061 8.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.956 -0.954 9.881 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.632 -1.881 8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.227 -1.527 6.668 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.907 -1.290 6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.706 0.001 5.893 1.00 0.00 H new ATOM 328 N PRO A 20 -7.809 1.499 8.847 1.00 0.00 N ATOM 329 CA PRO A 20 -8.907 2.523 8.871 1.00 0.00 C ATOM 330 C PRO A 20 -8.492 3.924 9.347 1.00 0.00 C ATOM 331 O PRO A 20 -9.299 4.854 9.265 1.00 0.00 O ATOM 332 CB PRO A 20 -9.891 1.903 9.861 1.00 0.00 C ATOM 333 CG PRO A 20 -9.019 1.242 10.879 1.00 0.00 C ATOM 334 CD PRO A 20 -7.769 0.760 10.130 1.00 0.00 C ATOM 0 HA PRO A 20 -9.288 2.711 7.867 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.530 2.661 10.315 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.548 1.184 9.372 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.751 1.939 11.673 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.536 0.406 11.350 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.860 0.981 10.689 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.791 -0.318 9.970 1.00 0.00 H new ATOM 342 N ASN A 21 -7.269 4.073 9.876 1.00 0.00 N ATOM 343 CA ASN A 21 -6.820 5.372 10.395 1.00 0.00 C ATOM 344 C ASN A 21 -5.946 6.139 9.402 1.00 0.00 C ATOM 345 O ASN A 21 -5.558 7.278 9.684 1.00 0.00 O ATOM 346 CB ASN A 21 -6.064 5.164 11.717 1.00 0.00 C ATOM 347 CG ASN A 21 -4.887 4.209 11.529 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.537 3.846 10.403 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.256 3.768 12.578 1.00 0.00 N ATOM 0 H ASN A 21 -6.583 3.323 9.955 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.709 5.980 10.562 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.703 6.123 12.089 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.744 4.766 12.470 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.473 3.123 12.469 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.544 4.067 13.510 1.00 0.00 H new ATOM 356 N LEU A 22 -5.653 5.543 8.240 1.00 0.00 N ATOM 357 CA LEU A 22 -4.842 6.242 7.243 1.00 0.00 C ATOM 358 C LEU A 22 -5.691 7.294 6.551 1.00 0.00 C ATOM 359 O LEU A 22 -6.796 7.002 6.086 1.00 0.00 O ATOM 360 CB LEU A 22 -4.279 5.291 6.173 1.00 0.00 C ATOM 361 CG LEU A 22 -3.336 4.253 6.791 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.065 3.140 5.767 1.00 0.00 C ATOM 363 CD2 LEU A 22 -2.005 4.919 7.148 1.00 0.00 C ATOM 0 H LEU A 22 -5.956 4.606 7.974 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.003 6.695 7.771 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.100 4.784 5.666 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.745 5.866 5.417 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.797 3.837 7.687 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.394 2.400 6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.005 2.661 5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.603 3.569 4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.335 4.180 7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.551 5.330 6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.180 5.721 7.865 1.00 0.00 H new ATOM 375 N ASN A 23 -5.160 8.515 6.484 1.00 0.00 N ATOM 376 CA ASN A 23 -5.868 9.629 5.832 1.00 0.00 C ATOM 377 C ASN A 23 -6.310 9.221 4.418 1.00 0.00 C ATOM 378 O ASN A 23 -5.624 8.440 3.753 1.00 0.00 O ATOM 379 CB ASN A 23 -4.962 10.864 5.751 1.00 0.00 C ATOM 380 CG ASN A 23 -5.746 12.059 5.209 1.00 0.00 C ATOM 381 OD1 ASN A 23 -5.683 12.356 4.015 1.00 0.00 O ATOM 382 ND2 ASN A 23 -6.482 12.767 6.020 1.00 0.00 N ATOM 0 H ASN A 23 -4.248 8.762 6.869 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.748 9.873 6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.565 11.098 6.739 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.109 10.656 5.105 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.006 13.567 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.534 12.520 7.008 1.00 0.00 H new ATOM 389 N ASN A 24 -7.467 9.736 3.985 1.00 0.00 N ATOM 390 CA ASN A 24 -8.024 9.405 2.663 1.00 0.00 C ATOM 391 C ASN A 24 -6.985 9.576 1.548 1.00 0.00 C ATOM 392 O ASN A 24 -6.911 8.748 0.634 1.00 0.00 O ATOM 393 CB ASN A 24 -9.237 10.300 2.368 1.00 0.00 C ATOM 394 CG ASN A 24 -10.346 10.052 3.392 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.787 10.980 4.071 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.828 8.849 3.542 1.00 0.00 N ATOM 0 H ASN A 24 -8.037 10.384 4.529 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.327 8.358 2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.938 11.348 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.609 10.099 1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.569 8.678 4.221 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.463 8.080 2.980 1.00 0.00 H new ATOM 403 N GLN A 25 -6.188 10.643 1.633 1.00 0.00 N ATOM 404 CA GLN A 25 -5.155 10.902 0.627 1.00 0.00 C ATOM 405 C GLN A 25 -4.058 9.835 0.680 1.00 0.00 C ATOM 406 O GLN A 25 -3.597 9.363 -0.360 1.00 0.00 O ATOM 407 CB GLN A 25 -4.531 12.287 0.854 1.00 0.00 C ATOM 408 CG GLN A 25 -5.580 13.382 0.599 1.00 0.00 C ATOM 409 CD GLN A 25 -4.992 14.773 0.862 1.00 0.00 C ATOM 410 OE1 GLN A 25 -4.084 14.931 1.681 1.00 0.00 O ATOM 411 NE2 GLN A 25 -5.462 15.800 0.210 1.00 0.00 N ATOM 0 H GLN A 25 -6.236 11.336 2.380 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.627 10.870 -0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.154 12.363 1.874 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.679 12.425 0.188 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.933 13.321 -0.430 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.445 13.220 1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.213 15.673 -0.468 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.078 16.730 0.378 1.00 0.00 H new ATOM 420 N GLN A 26 -3.645 9.477 1.899 1.00 0.00 N ATOM 421 CA GLN A 26 -2.588 8.480 2.097 1.00 0.00 C ATOM 422 C GLN A 26 -3.004 7.106 1.567 1.00 0.00 C ATOM 423 O GLN A 26 -2.189 6.404 0.960 1.00 0.00 O ATOM 424 CB GLN A 26 -2.238 8.382 3.587 1.00 0.00 C ATOM 425 CG GLN A 26 -1.624 9.712 4.061 1.00 0.00 C ATOM 426 CD GLN A 26 -1.294 9.655 5.553 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.155 9.898 5.948 1.00 0.00 O ATOM 428 NE2 GLN A 26 -2.229 9.349 6.409 1.00 0.00 N ATOM 0 H GLN A 26 -4.026 9.862 2.763 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.712 8.803 1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.133 8.155 4.167 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.535 7.566 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.719 9.924 3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.320 10.528 3.869 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.174 9.147 6.082 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.015 9.311 7.406 1.00 0.00 H new ATOM 437 N LYS A 27 -4.270 6.727 1.792 1.00 0.00 N ATOM 438 CA LYS A 27 -4.773 5.427 1.319 1.00 0.00 C ATOM 439 C LYS A 27 -4.657 5.335 -0.203 1.00 0.00 C ATOM 440 O LYS A 27 -4.012 4.425 -0.733 1.00 0.00 O ATOM 441 CB LYS A 27 -6.244 5.243 1.722 1.00 0.00 C ATOM 442 CG LYS A 27 -6.362 5.083 3.243 1.00 0.00 C ATOM 443 CD LYS A 27 -7.844 4.950 3.633 1.00 0.00 C ATOM 444 CE LYS A 27 -8.365 3.539 3.298 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.618 2.781 4.560 1.00 0.00 N ATOM 0 H LYS A 27 -4.957 7.292 2.291 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.171 4.643 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.829 6.102 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.658 4.366 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.809 4.203 3.570 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.919 5.943 3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.965 5.145 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.434 5.698 3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.283 3.609 2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.637 3.009 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.704 1.767 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.827 2.929 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.500 3.118 4.997 1.00 0.00 H new ATOM 459 N ARG A 28 -5.283 6.295 -0.885 1.00 0.00 N ATOM 460 CA ARG A 28 -5.252 6.349 -2.347 1.00 0.00 C ATOM 461 C ARG A 28 -3.814 6.496 -2.847 1.00 0.00 C ATOM 462 O ARG A 28 -3.448 5.934 -3.886 1.00 0.00 O ATOM 463 CB ARG A 28 -6.104 7.530 -2.841 1.00 0.00 C ATOM 464 CG ARG A 28 -6.218 7.495 -4.373 1.00 0.00 C ATOM 465 CD ARG A 28 -7.049 8.690 -4.860 1.00 0.00 C ATOM 466 NE ARG A 28 -7.266 8.600 -6.306 1.00 0.00 N ATOM 467 CZ ARG A 28 -7.984 9.508 -6.975 1.00 0.00 C ATOM 468 NH1 ARG A 28 -8.524 10.522 -6.354 1.00 0.00 N ATOM 469 NH2 ARG A 28 -8.147 9.380 -8.261 1.00 0.00 N ATOM 0 H ARG A 28 -5.818 7.046 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.662 5.419 -2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.097 7.484 -2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.654 8.471 -2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.225 7.524 -4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.684 6.562 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.008 8.711 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.536 9.621 -4.619 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.856 7.819 -6.819 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.400 10.628 -5.347 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.070 11.208 -6.876 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.728 8.590 -8.752 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.694 10.069 -8.777 1.00 0.00 H new ATOM 483 N ALA A 29 -3.011 7.270 -2.105 1.00 0.00 N ATOM 484 CA ALA A 29 -1.617 7.513 -2.476 1.00 0.00 C ATOM 485 C ALA A 29 -0.811 6.212 -2.531 1.00 0.00 C ATOM 486 O ALA A 29 -0.116 5.966 -3.518 1.00 0.00 O ATOM 487 CB ALA A 29 -0.968 8.480 -1.478 1.00 0.00 C ATOM 0 H ALA A 29 -3.305 7.736 -1.247 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.613 7.955 -3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.070 8.655 -1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.510 9.426 -1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.002 8.048 -0.478 1.00 0.00 H new ATOM 493 N PHE A 30 -0.897 5.386 -1.475 1.00 0.00 N ATOM 494 CA PHE A 30 -0.146 4.121 -1.447 1.00 0.00 C ATOM 495 C PHE A 30 -0.524 3.221 -2.626 1.00 0.00 C ATOM 496 O PHE A 30 0.356 2.725 -3.340 1.00 0.00 O ATOM 497 CB PHE A 30 -0.394 3.371 -0.130 1.00 0.00 C ATOM 498 CG PHE A 30 0.526 3.900 0.951 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.916 3.789 0.798 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.002 4.493 2.104 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.772 4.268 1.793 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.856 4.973 3.099 1.00 0.00 C ATOM 503 CZ PHE A 30 2.244 4.860 2.944 1.00 0.00 C ATOM 0 H PHE A 30 -1.465 5.565 -0.647 1.00 0.00 H new ATOM 0 HA PHE A 30 0.912 4.370 -1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.433 3.491 0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.224 2.304 -0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.325 3.332 -0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.072 4.580 2.225 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.842 4.181 1.673 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.448 5.431 3.988 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.906 5.230 3.713 1.00 0.00 H new ATOM 513 N ILE A 31 -1.830 3.016 -2.831 1.00 0.00 N ATOM 514 CA ILE A 31 -2.303 2.173 -3.936 1.00 0.00 C ATOM 515 C ILE A 31 -1.752 2.698 -5.270 1.00 0.00 C ATOM 516 O ILE A 31 -1.333 1.915 -6.124 1.00 0.00 O ATOM 517 CB ILE A 31 -3.850 2.120 -3.952 1.00 0.00 C ATOM 518 CG1 ILE A 31 -4.349 1.448 -2.650 1.00 0.00 C ATOM 519 CG2 ILE A 31 -4.340 1.313 -5.168 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.883 1.446 -2.599 1.00 0.00 C ATOM 0 H ILE A 31 -2.570 3.416 -2.255 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.936 1.157 -3.791 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.244 3.134 -4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.976 0.425 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.951 1.978 -1.785 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.430 1.282 -5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.989 1.787 -6.085 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.948 0.297 -5.112 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.216 0.970 -1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.249 2.472 -2.630 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -6.275 0.895 -3.454 1.00 0.00 H new ATOM 532 N ARG A 32 -1.732 4.025 -5.419 1.00 0.00 N ATOM 533 CA ARG A 32 -1.199 4.653 -6.631 1.00 0.00 C ATOM 534 C ARG A 32 0.323 4.461 -6.712 1.00 0.00 C ATOM 535 O ARG A 32 0.878 4.261 -7.799 1.00 0.00 O ATOM 536 CB ARG A 32 -1.540 6.152 -6.635 1.00 0.00 C ATOM 537 CG ARG A 32 -1.136 6.784 -7.978 1.00 0.00 C ATOM 538 CD ARG A 32 -1.457 8.285 -7.963 1.00 0.00 C ATOM 539 NE ARG A 32 -1.183 8.878 -9.276 1.00 0.00 N ATOM 540 CZ ARG A 32 -2.004 8.715 -10.317 1.00 0.00 C ATOM 541 NH1 ARG A 32 -3.094 8.007 -10.203 1.00 0.00 N ATOM 542 NH2 ARG A 32 -1.713 9.268 -11.459 1.00 0.00 N ATOM 0 H ARG A 32 -2.077 4.683 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.655 4.178 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.608 6.290 -6.466 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.021 6.653 -5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.071 6.632 -8.156 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.669 6.297 -8.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.504 8.437 -7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.860 8.784 -7.200 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.337 9.434 -9.398 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.328 7.570 -9.311 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.713 7.890 -11.006 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.862 9.822 -11.555 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.336 9.147 -12.258 1.00 0.00 H new ATOM 556 N SER A 33 0.987 4.542 -5.548 1.00 0.00 N ATOM 557 CA SER A 33 2.448 4.400 -5.471 1.00 0.00 C ATOM 558 C SER A 33 2.921 3.064 -6.033 1.00 0.00 C ATOM 559 O SER A 33 3.993 3.002 -6.639 1.00 0.00 O ATOM 560 CB SER A 33 2.929 4.526 -4.028 1.00 0.00 C ATOM 561 OG SER A 33 2.555 5.795 -3.508 1.00 0.00 O ATOM 0 H SER A 33 0.535 4.705 -4.648 1.00 0.00 H new ATOM 0 HA SER A 33 2.872 5.202 -6.075 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.497 3.731 -3.420 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.012 4.409 -3.984 1.00 0.00 H new ATOM 0 HG SER A 33 1.578 5.855 -3.462 1.00 0.00 H new ATOM 567 N LEU A 34 2.129 1.997 -5.829 1.00 0.00 N ATOM 568 CA LEU A 34 2.501 0.662 -6.341 1.00 0.00 C ATOM 569 C LEU A 34 2.873 0.752 -7.826 1.00 0.00 C ATOM 570 O LEU A 34 3.920 0.256 -8.248 1.00 0.00 O ATOM 571 CB LEU A 34 1.330 -0.337 -6.184 1.00 0.00 C ATOM 572 CG LEU A 34 1.463 -1.198 -4.912 1.00 0.00 C ATOM 573 CD1 LEU A 34 2.699 -2.105 -5.014 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.559 -0.307 -3.663 1.00 0.00 C ATOM 0 H LEU A 34 1.244 2.028 -5.324 1.00 0.00 H new ATOM 0 HA LEU A 34 3.354 0.309 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.389 0.212 -6.152 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.290 -0.987 -7.058 1.00 0.00 H new ATOM 0 HG LEU A 34 0.574 -1.822 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.783 -2.709 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.599 -2.760 -5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.593 -1.491 -5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.652 -0.933 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.432 0.340 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.660 0.305 -3.583 1.00 0.00 H new ATOM 586 N TYR A 35 2.000 1.402 -8.602 1.00 0.00 N ATOM 587 CA TYR A 35 2.221 1.578 -10.039 1.00 0.00 C ATOM 588 C TYR A 35 3.398 2.527 -10.297 1.00 0.00 C ATOM 589 O TYR A 35 4.187 2.305 -11.219 1.00 0.00 O ATOM 590 CB TYR A 35 0.946 2.134 -10.694 1.00 0.00 C ATOM 591 CG TYR A 35 1.110 2.169 -12.204 1.00 0.00 C ATOM 592 CD1 TYR A 35 0.839 1.025 -12.966 1.00 0.00 C ATOM 593 CD2 TYR A 35 1.537 3.346 -12.838 1.00 0.00 C ATOM 594 CE1 TYR A 35 0.992 1.057 -14.359 1.00 0.00 C ATOM 595 CE2 TYR A 35 1.689 3.376 -14.230 1.00 0.00 C ATOM 596 CZ TYR A 35 1.417 2.232 -14.989 1.00 0.00 C ATOM 597 OH TYR A 35 1.569 2.263 -16.361 1.00 0.00 O ATOM 0 H TYR A 35 1.133 1.815 -8.258 1.00 0.00 H new ATOM 0 HA TYR A 35 2.461 0.608 -10.475 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.090 1.514 -10.427 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.742 3.137 -10.319 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.512 0.118 -12.480 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.748 4.229 -12.253 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.782 0.175 -14.946 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.016 4.282 -14.718 1.00 0.00 H new ATOM 0 HH TYR A 35 1.869 3.154 -16.637 1.00 0.00 H new ATOM 607 N ASP A 36 3.488 3.593 -9.490 1.00 0.00 N ATOM 608 CA ASP A 36 4.554 4.592 -9.643 1.00 0.00 C ATOM 609 C ASP A 36 5.947 3.963 -9.509 1.00 0.00 C ATOM 610 O ASP A 36 6.846 4.272 -10.297 1.00 0.00 O ATOM 611 CB ASP A 36 4.386 5.697 -8.593 1.00 0.00 C ATOM 612 CG ASP A 36 5.373 6.837 -8.864 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.053 7.692 -9.673 1.00 0.00 O ATOM 614 OD2 ASP A 36 6.435 6.834 -8.260 1.00 0.00 O ATOM 0 H ASP A 36 2.838 3.785 -8.728 1.00 0.00 H new ATOM 0 HA ASP A 36 4.471 5.014 -10.644 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.365 6.077 -8.615 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.554 5.290 -7.596 1.00 0.00 H new ATOM 619 N ASP A 37 6.117 3.089 -8.510 1.00 0.00 N ATOM 620 CA ASP A 37 7.407 2.425 -8.279 1.00 0.00 C ATOM 621 C ASP A 37 7.193 0.995 -7.742 1.00 0.00 C ATOM 622 O ASP A 37 7.231 0.761 -6.529 1.00 0.00 O ATOM 623 CB ASP A 37 8.264 3.266 -7.302 1.00 0.00 C ATOM 624 CG ASP A 37 9.624 3.591 -7.932 1.00 0.00 C ATOM 625 OD1 ASP A 37 10.385 2.664 -8.160 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.882 4.760 -8.177 1.00 0.00 O ATOM 0 H ASP A 37 5.383 2.826 -7.852 1.00 0.00 H new ATOM 0 HA ASP A 37 7.941 2.346 -9.226 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.742 4.189 -7.051 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.408 2.719 -6.371 1.00 0.00 H new ATOM 631 N PRO A 38 6.966 0.036 -8.626 1.00 0.00 N ATOM 632 CA PRO A 38 6.743 -1.396 -8.235 1.00 0.00 C ATOM 633 C PRO A 38 7.906 -1.966 -7.413 1.00 0.00 C ATOM 634 O PRO A 38 7.739 -2.944 -6.682 1.00 0.00 O ATOM 635 CB PRO A 38 6.610 -2.134 -9.576 1.00 0.00 C ATOM 636 CG PRO A 38 6.256 -1.088 -10.580 1.00 0.00 C ATOM 637 CD PRO A 38 6.891 0.210 -10.092 1.00 0.00 C ATOM 0 HA PRO A 38 5.866 -1.505 -7.596 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.542 -2.633 -9.842 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.840 -2.904 -9.525 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.630 -1.356 -11.568 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.175 -0.983 -10.666 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.879 0.361 -10.528 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.288 1.077 -10.362 1.00 0.00 H new ATOM 645 N SER A 39 9.081 -1.353 -7.551 1.00 0.00 N ATOM 646 CA SER A 39 10.272 -1.803 -6.830 1.00 0.00 C ATOM 647 C SER A 39 10.132 -1.598 -5.316 1.00 0.00 C ATOM 648 O SER A 39 10.774 -2.305 -4.535 1.00 0.00 O ATOM 649 CB SER A 39 11.504 -1.046 -7.340 1.00 0.00 C ATOM 650 OG SER A 39 11.412 0.326 -6.968 1.00 0.00 O ATOM 0 H SER A 39 9.234 -0.545 -8.154 1.00 0.00 H new ATOM 0 HA SER A 39 10.388 -2.871 -7.014 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.411 -1.486 -6.924 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.575 -1.135 -8.424 1.00 0.00 H new ATOM 0 HG SER A 39 10.988 0.833 -7.691 1.00 0.00 H new ATOM 656 N GLN A 40 9.320 -0.608 -4.912 1.00 0.00 N ATOM 657 CA GLN A 40 9.134 -0.292 -3.489 1.00 0.00 C ATOM 658 C GLN A 40 7.863 -0.929 -2.907 1.00 0.00 C ATOM 659 O GLN A 40 7.508 -0.635 -1.768 1.00 0.00 O ATOM 660 CB GLN A 40 9.047 1.239 -3.301 1.00 0.00 C ATOM 661 CG GLN A 40 10.181 1.956 -4.057 1.00 0.00 C ATOM 662 CD GLN A 40 11.551 1.483 -3.569 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.867 1.605 -2.386 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.382 0.943 -4.416 1.00 0.00 N ATOM 0 H GLN A 40 8.785 -0.016 -5.548 1.00 0.00 H new ATOM 0 HA GLN A 40 9.993 -0.702 -2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.083 1.598 -3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.103 1.482 -2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.087 1.766 -5.126 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.093 3.033 -3.915 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.118 0.843 -5.396 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.296 0.621 -4.099 1.00 0.00 H new ATOM 673 N SER A 41 7.170 -1.778 -3.684 1.00 0.00 N ATOM 674 CA SER A 41 5.916 -2.408 -3.220 1.00 0.00 C ATOM 675 C SER A 41 6.018 -2.917 -1.774 1.00 0.00 C ATOM 676 O SER A 41 5.086 -2.735 -0.981 1.00 0.00 O ATOM 677 CB SER A 41 5.528 -3.569 -4.145 1.00 0.00 C ATOM 678 OG SER A 41 5.429 -3.096 -5.481 1.00 0.00 O ATOM 0 H SER A 41 7.451 -2.044 -4.628 1.00 0.00 H new ATOM 0 HA SER A 41 5.145 -1.638 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.273 -4.362 -4.083 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.578 -3.999 -3.828 1.00 0.00 H new ATOM 0 HG SER A 41 6.277 -3.251 -5.947 1.00 0.00 H new ATOM 684 N ALA A 42 7.151 -3.529 -1.434 1.00 0.00 N ATOM 685 CA ALA A 42 7.363 -4.035 -0.078 1.00 0.00 C ATOM 686 C ALA A 42 7.471 -2.876 0.916 1.00 0.00 C ATOM 687 O ALA A 42 6.850 -2.896 1.983 1.00 0.00 O ATOM 688 CB ALA A 42 8.643 -4.876 -0.029 1.00 0.00 C ATOM 0 H ALA A 42 7.931 -3.686 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 42 6.510 -4.656 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.794 -5.249 0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.552 -5.717 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.494 -4.260 -0.320 1.00 0.00 H new ATOM 694 N ASN A 43 8.262 -1.863 0.550 1.00 0.00 N ATOM 695 CA ASN A 43 8.448 -0.695 1.410 1.00 0.00 C ATOM 696 C ASN A 43 7.134 0.055 1.595 1.00 0.00 C ATOM 697 O ASN A 43 6.791 0.441 2.708 1.00 0.00 O ATOM 698 CB ASN A 43 9.487 0.255 0.801 1.00 0.00 C ATOM 699 CG ASN A 43 10.868 -0.406 0.730 1.00 0.00 C ATOM 700 OD1 ASN A 43 11.111 -1.442 1.354 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.797 0.148 0.006 1.00 0.00 N ATOM 0 H ASN A 43 8.779 -1.829 -0.329 1.00 0.00 H new ATOM 0 HA ASN A 43 8.798 -1.046 2.381 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.171 0.551 -0.199 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.547 1.165 1.399 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.724 -0.275 -0.045 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.598 1.005 -0.511 1.00 0.00 H new ATOM 708 N LEU A 44 6.411 0.261 0.489 1.00 0.00 N ATOM 709 CA LEU A 44 5.128 0.980 0.514 1.00 0.00 C ATOM 710 C LEU A 44 4.148 0.326 1.491 1.00 0.00 C ATOM 711 O LEU A 44 3.454 1.020 2.241 1.00 0.00 O ATOM 712 CB LEU A 44 4.503 0.980 -0.883 1.00 0.00 C ATOM 713 CG LEU A 44 5.389 1.739 -1.900 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.822 1.561 -3.318 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.429 3.236 -1.560 1.00 0.00 C ATOM 0 H LEU A 44 6.691 -0.060 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 44 5.325 2.002 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.360 -0.047 -1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.517 1.442 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 44 6.399 1.332 -1.852 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.449 2.097 -4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.807 0.501 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.808 1.958 -3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.056 3.757 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.419 3.644 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.841 3.371 -0.560 1.00 0.00 H new ATOM 727 N LEU A 45 4.105 -1.010 1.481 1.00 0.00 N ATOM 728 CA LEU A 45 3.218 -1.754 2.381 1.00 0.00 C ATOM 729 C LEU A 45 3.586 -1.456 3.838 1.00 0.00 C ATOM 730 O LEU A 45 2.728 -1.076 4.646 1.00 0.00 O ATOM 731 CB LEU A 45 3.345 -3.259 2.086 1.00 0.00 C ATOM 732 CG LEU A 45 2.557 -4.095 3.118 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.060 -3.760 3.039 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.764 -5.594 2.841 1.00 0.00 C ATOM 0 H LEU A 45 4.669 -1.595 0.865 1.00 0.00 H new ATOM 0 HA LEU A 45 2.185 -1.447 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.973 -3.469 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.396 -3.549 2.104 1.00 0.00 H new ATOM 0 HG LEU A 45 2.923 -3.856 4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.515 -4.356 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.913 -2.701 3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.689 -3.985 2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.206 -6.179 3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.409 -5.831 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.824 -5.835 2.916 1.00 0.00 H new ATOM 746 N ALA A 46 4.875 -1.612 4.150 1.00 0.00 N ATOM 747 CA ALA A 46 5.377 -1.342 5.501 1.00 0.00 C ATOM 748 C ALA A 46 5.138 0.126 5.860 1.00 0.00 C ATOM 749 O ALA A 46 4.754 0.448 6.987 1.00 0.00 O ATOM 750 CB ALA A 46 6.875 -1.648 5.572 1.00 0.00 C ATOM 0 H ALA A 46 5.588 -1.922 3.489 1.00 0.00 H new ATOM 0 HA ALA A 46 4.846 -1.978 6.209 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.241 -1.445 6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.044 -2.697 5.329 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.409 -1.020 4.859 1.00 0.00 H new ATOM 756 N GLU A 47 5.352 0.999 4.871 1.00 0.00 N ATOM 757 CA GLU A 47 5.149 2.435 5.033 1.00 0.00 C ATOM 758 C GLU A 47 3.695 2.716 5.406 1.00 0.00 C ATOM 759 O GLU A 47 3.410 3.643 6.170 1.00 0.00 O ATOM 760 CB GLU A 47 5.519 3.158 3.729 1.00 0.00 C ATOM 761 CG GLU A 47 7.051 3.338 3.632 1.00 0.00 C ATOM 762 CD GLU A 47 7.576 4.320 4.695 1.00 0.00 C ATOM 763 OE1 GLU A 47 6.885 5.281 5.006 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.671 4.097 5.189 1.00 0.00 O ATOM 0 H GLU A 47 5.670 0.728 3.940 1.00 0.00 H new ATOM 0 HA GLU A 47 5.790 2.804 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.158 2.587 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.029 4.131 3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.540 2.372 3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.313 3.702 2.639 1.00 0.00 H new ATOM 771 N ALA A 48 2.783 1.887 4.889 1.00 0.00 N ATOM 772 CA ALA A 48 1.367 2.032 5.208 1.00 0.00 C ATOM 773 C ALA A 48 1.169 1.735 6.691 1.00 0.00 C ATOM 774 O ALA A 48 0.476 2.470 7.400 1.00 0.00 O ATOM 775 CB ALA A 48 0.529 1.062 4.365 1.00 0.00 C ATOM 0 H ALA A 48 3.000 1.118 4.255 1.00 0.00 H new ATOM 0 HA ALA A 48 1.044 3.049 4.984 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.526 1.181 4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.679 1.277 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.838 0.038 4.575 1.00 0.00 H new ATOM 781 N LYS A 49 1.814 0.659 7.152 1.00 0.00 N ATOM 782 CA LYS A 49 1.736 0.268 8.558 1.00 0.00 C ATOM 783 C LYS A 49 2.355 1.352 9.441 1.00 0.00 C ATOM 784 O LYS A 49 1.892 1.581 10.557 1.00 0.00 O ATOM 785 CB LYS A 49 2.457 -1.075 8.787 1.00 0.00 C ATOM 786 CG LYS A 49 1.431 -2.153 9.169 1.00 0.00 C ATOM 787 CD LYS A 49 0.638 -2.587 7.922 1.00 0.00 C ATOM 788 CE LYS A 49 1.357 -3.744 7.211 1.00 0.00 C ATOM 789 NZ LYS A 49 1.073 -5.024 7.923 1.00 0.00 N ATOM 0 H LYS A 49 2.392 0.048 6.574 1.00 0.00 H new ATOM 0 HA LYS A 49 0.686 0.149 8.826 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.991 -1.371 7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.200 -0.970 9.577 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.939 -3.013 9.605 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.750 -1.767 9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.367 -2.896 8.211 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.528 -1.744 7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.024 -3.811 6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.431 -3.559 7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.969 -5.500 8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.553 -4.825 8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.499 -5.640 7.313 1.00 0.00 H new ATOM 803 N LYS A 50 3.401 2.009 8.930 1.00 0.00 N ATOM 804 CA LYS A 50 4.073 3.072 9.678 1.00 0.00 C ATOM 805 C LYS A 50 3.107 4.225 9.961 1.00 0.00 C ATOM 806 O LYS A 50 2.990 4.675 11.105 1.00 0.00 O ATOM 807 CB LYS A 50 5.299 3.568 8.897 1.00 0.00 C ATOM 808 CG LYS A 50 6.468 2.594 9.123 1.00 0.00 C ATOM 809 CD LYS A 50 7.674 2.997 8.263 1.00 0.00 C ATOM 810 CE LYS A 50 8.246 4.348 8.725 1.00 0.00 C ATOM 811 NZ LYS A 50 7.917 5.401 7.719 1.00 0.00 N ATOM 0 H LYS A 50 3.797 1.824 8.008 1.00 0.00 H new ATOM 0 HA LYS A 50 4.408 2.671 10.635 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.066 3.635 7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.575 4.570 9.227 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.749 2.591 10.176 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.158 1.579 8.873 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.445 2.229 8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.375 3.062 7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.832 4.617 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.326 4.274 8.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.088 6.340 8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.516 5.277 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.917 5.320 7.446 1.00 0.00 H new ATOM 825 N LEU A 51 2.399 4.681 8.926 1.00 0.00 N ATOM 826 CA LEU A 51 1.425 5.765 9.092 1.00 0.00 C ATOM 827 C LEU A 51 0.284 5.306 10.000 1.00 0.00 C ATOM 828 O LEU A 51 -0.203 6.071 10.835 1.00 0.00 O ATOM 829 CB LEU A 51 0.886 6.217 7.719 1.00 0.00 C ATOM 830 CG LEU A 51 1.858 7.239 7.095 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.522 7.445 5.611 1.00 0.00 C ATOM 832 CD2 LEU A 51 1.755 8.584 7.838 1.00 0.00 C ATOM 0 H LEU A 51 2.479 4.323 7.974 1.00 0.00 H new ATOM 0 HA LEU A 51 1.918 6.617 9.559 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.774 5.356 7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.102 6.662 7.833 1.00 0.00 H new ATOM 0 HG LEU A 51 2.875 6.856 7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.213 8.168 5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.612 6.496 5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.502 7.817 5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.445 9.300 7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.737 8.965 7.762 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.011 8.440 8.888 1.00 0.00 H new ATOM 844 N ASN A 52 -0.120 4.045 9.837 1.00 0.00 N ATOM 845 CA ASN A 52 -1.190 3.466 10.654 1.00 0.00 C ATOM 846 C ASN A 52 -0.777 3.436 12.124 1.00 0.00 C ATOM 847 O ASN A 52 -1.513 3.895 12.998 1.00 0.00 O ATOM 848 CB ASN A 52 -1.485 2.040 10.154 1.00 0.00 C ATOM 849 CG ASN A 52 -2.365 1.264 11.142 1.00 0.00 C ATOM 850 OD1 ASN A 52 -1.851 0.502 11.961 1.00 0.00 O ATOM 851 ND2 ASN A 52 -3.657 1.409 11.115 1.00 0.00 N ATOM 0 H ASN A 52 0.276 3.405 9.148 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.088 4.077 10.565 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.982 2.089 9.185 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.547 1.505 10.004 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.242 0.892 11.771 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.085 2.040 10.437 1.00 0.00 H new ATOM 858 N ASP A 53 0.407 2.884 12.377 1.00 0.00 N ATOM 859 CA ASP A 53 0.933 2.776 13.735 1.00 0.00 C ATOM 860 C ASP A 53 1.137 4.152 14.361 1.00 0.00 C ATOM 861 O ASP A 53 0.902 4.336 15.558 1.00 0.00 O ATOM 862 CB ASP A 53 2.265 2.012 13.702 1.00 0.00 C ATOM 863 CG ASP A 53 2.797 1.773 15.120 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.367 0.813 15.740 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.621 2.556 15.565 1.00 0.00 O ATOM 0 H ASP A 53 1.022 2.504 11.657 1.00 0.00 H new ATOM 0 HA ASP A 53 0.210 2.236 14.346 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.128 1.057 13.195 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.998 2.576 13.125 1.00 0.00 H new ATOM 870 N ALA A 54 1.601 5.106 13.552 1.00 0.00 N ATOM 871 CA ALA A 54 1.865 6.450 14.049 1.00 0.00 C ATOM 872 C ALA A 54 0.570 7.206 14.370 1.00 0.00 C ATOM 873 O ALA A 54 0.425 7.758 15.464 1.00 0.00 O ATOM 874 CB ALA A 54 2.677 7.238 13.013 1.00 0.00 C ATOM 0 H ALA A 54 1.799 4.972 12.560 1.00 0.00 H new ATOM 0 HA ALA A 54 2.434 6.353 14.974 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.871 8.242 13.390 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.624 6.730 12.830 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.114 7.303 12.082 1.00 0.00 H new ATOM 880 N GLN A 55 -0.360 7.233 13.408 1.00 0.00 N ATOM 881 CA GLN A 55 -1.639 7.934 13.588 1.00 0.00 C ATOM 882 C GLN A 55 -2.521 7.241 14.632 1.00 0.00 C ATOM 883 O GLN A 55 -3.356 7.891 15.268 1.00 0.00 O ATOM 884 CB GLN A 55 -2.391 8.030 12.248 1.00 0.00 C ATOM 885 CG GLN A 55 -1.606 8.917 11.271 1.00 0.00 C ATOM 886 CD GLN A 55 -2.194 8.773 9.873 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.589 9.760 9.252 1.00 0.00 O ATOM 888 NE2 GLN A 55 -2.273 7.587 9.342 1.00 0.00 N ATOM 0 H GLN A 55 -0.253 6.780 12.500 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.415 8.938 13.949 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.524 7.035 11.823 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.387 8.443 12.409 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.651 9.958 11.591 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.554 8.630 11.267 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.944 6.773 9.861 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.664 7.472 8.407 1.00 0.00 H new ATOM 897 N ALA A 56 -2.342 5.923 14.790 1.00 0.00 N ATOM 898 CA ALA A 56 -3.136 5.143 15.748 1.00 0.00 C ATOM 899 C ALA A 56 -3.019 5.719 17.170 1.00 0.00 C ATOM 900 O ALA A 56 -2.056 6.430 17.473 1.00 0.00 O ATOM 901 CB ALA A 56 -2.670 3.682 15.748 1.00 0.00 C ATOM 0 H ALA A 56 -1.657 5.376 14.269 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.180 5.197 15.440 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.264 3.111 16.461 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.796 3.260 14.751 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.619 3.635 16.032 1.00 0.00 H new ATOM 907 N PRO A 57 -3.982 5.430 18.035 1.00 0.00 N ATOM 908 CA PRO A 57 -3.989 5.928 19.452 1.00 0.00 C ATOM 909 C PRO A 57 -2.693 5.613 20.201 1.00 0.00 C ATOM 910 O PRO A 57 -1.966 4.682 19.843 1.00 0.00 O ATOM 911 CB PRO A 57 -5.172 5.200 20.098 1.00 0.00 C ATOM 912 CG PRO A 57 -6.073 4.836 18.968 1.00 0.00 C ATOM 913 CD PRO A 57 -5.174 4.598 17.759 1.00 0.00 C ATOM 0 HA PRO A 57 -4.074 7.014 19.486 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.841 4.313 20.638 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.682 5.840 20.818 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.650 3.942 19.204 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.788 5.634 18.769 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.912 3.545 17.657 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.664 4.896 16.832 1.00 0.00 H new ATOM 921 N LYS A 58 -2.429 6.400 21.249 1.00 0.00 N ATOM 922 CA LYS A 58 -1.229 6.227 22.078 1.00 0.00 C ATOM 923 C LYS A 58 -1.610 6.172 23.562 1.00 0.00 C ATOM 924 O LYS A 58 -2.283 7.085 24.016 1.00 0.00 O ATOM 925 CB LYS A 58 -0.252 7.391 21.843 1.00 0.00 C ATOM 926 CG LYS A 58 0.267 7.359 20.396 1.00 0.00 C ATOM 927 CD LYS A 58 1.327 8.455 20.200 1.00 0.00 C ATOM 928 CE LYS A 58 1.771 8.497 18.732 1.00 0.00 C ATOM 929 NZ LYS A 58 0.681 9.079 17.898 1.00 0.00 N ATOM 930 OXT LYS A 58 -1.225 5.219 24.222 1.00 0.00 O ATOM 0 H LYS A 58 -3.033 7.167 21.545 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.748 5.290 21.798 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.751 8.340 22.038 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.584 7.321 22.539 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.696 6.382 20.175 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.558 7.510 19.700 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.920 9.423 20.494 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.186 8.262 20.843 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.678 9.094 18.632 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.011 7.492 18.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.440 8.419 17.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.158 9.243 18.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.000 9.981 17.491 1.00 0.00 H new TER 944 LYS A 58