USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 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 26 GLN : amide:sc= -3.64! C(o=-7.3!,f=-4.5!) USER MOD Set 1.2: A 55 GLN : amide:sc= -3.69! C(o=-7.3!,f=-4.5!) USER MOD Set 2.1: A 21 ASN : amide:sc= -1.41! C(o=-2.8!,f=-4.1!) USER MOD Set 2.2: A 52 ASN : amide:sc= -1.42! K(o=-2.8!,f=-0.27) USER MOD Single : A 1 VAL N :NH3+ -137:sc= -0.077 (180deg=-0.593) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0806 X(o=-0.081,f=-0.013) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -141:sc= 0 (180deg=-1.19) USER MOD Single : A 11 ASN : amide:sc= 0.879 K(o=0.88,f=-8.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.425 K(o=0.43,f=-3!) USER MOD Single : A 24 ASN : amide:sc= -0.0272 X(o=-0.027,f=-0.026) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.85 (180deg=1.65) USER MOD Single : A 33 SER OG : rot 80:sc= 1.22 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 108:sc= 0.658 USER MOD Single : A 40 GLN : amide:sc= -0.199 K(o=-0.2,f=-3.9!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0321 USER MOD Single : A 43 ASN : amide:sc= -0.0234 K(o=-0.023,f=-0.83) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 162:sc= 1.04 (180deg=0.83) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.207 -12.627 -15.824 1.00 0.00 N ATOM 2 CA VAL A 1 8.984 -11.775 -15.874 1.00 0.00 C ATOM 3 C VAL A 1 8.541 -11.625 -17.335 1.00 0.00 C ATOM 4 O VAL A 1 9.028 -10.746 -18.054 1.00 0.00 O ATOM 5 CB VAL A 1 9.291 -10.392 -15.250 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.036 -9.504 -15.275 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.753 -10.567 -13.793 1.00 0.00 C ATOM 0 H1 VAL A 1 10.126 -13.304 -15.039 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.306 -13.146 -16.720 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.043 -12.026 -15.678 1.00 0.00 H new ATOM 0 HA VAL A 1 8.178 -12.239 -15.305 1.00 0.00 H new ATOM 0 HB VAL A 1 10.080 -9.917 -15.833 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.267 -8.535 -14.833 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.710 -9.364 -16.306 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.240 -9.983 -14.704 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.968 -9.590 -13.360 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.966 -11.054 -13.218 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.654 -11.181 -13.768 1.00 0.00 H new ATOM 17 N ASP A 2 7.618 -12.492 -17.764 1.00 0.00 N ATOM 18 CA ASP A 2 7.113 -12.447 -19.136 1.00 0.00 C ATOM 19 C ASP A 2 6.268 -11.188 -19.341 1.00 0.00 C ATOM 20 O ASP A 2 6.662 -10.284 -20.082 1.00 0.00 O ATOM 21 CB ASP A 2 6.276 -13.704 -19.434 1.00 0.00 C ATOM 22 CG ASP A 2 7.144 -14.963 -19.334 1.00 0.00 C ATOM 23 OD1 ASP A 2 8.049 -15.103 -20.143 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.888 -15.771 -18.455 1.00 0.00 O ATOM 0 H ASP A 2 7.210 -13.226 -17.186 1.00 0.00 H new ATOM 0 HA ASP A 2 7.958 -12.419 -19.823 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.446 -13.771 -18.731 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.843 -13.632 -20.432 1.00 0.00 H new ATOM 29 N ASN A 3 5.109 -11.139 -18.670 1.00 0.00 N ATOM 30 CA ASN A 3 4.205 -9.990 -18.770 1.00 0.00 C ATOM 31 C ASN A 3 4.539 -8.947 -17.696 1.00 0.00 C ATOM 32 O ASN A 3 4.885 -7.809 -18.020 1.00 0.00 O ATOM 33 CB ASN A 3 2.747 -10.458 -18.608 1.00 0.00 C ATOM 34 CG ASN A 3 2.375 -11.465 -19.703 1.00 0.00 C ATOM 35 OD1 ASN A 3 3.004 -11.507 -20.762 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.380 -12.284 -19.507 1.00 0.00 N ATOM 0 H ASN A 3 4.778 -11.881 -18.054 1.00 0.00 H new ATOM 0 HA ASN A 3 4.331 -9.532 -19.751 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.613 -10.914 -17.627 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.077 -9.599 -18.654 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.124 -12.957 -20.229 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.858 -12.252 -18.632 1.00 0.00 H new ATOM 43 N LYS A 4 4.433 -9.358 -16.425 1.00 0.00 N ATOM 44 CA LYS A 4 4.719 -8.479 -15.279 1.00 0.00 C ATOM 45 C LYS A 4 4.531 -9.249 -13.966 1.00 0.00 C ATOM 46 O LYS A 4 3.782 -10.230 -13.919 1.00 0.00 O ATOM 47 CB LYS A 4 3.793 -7.241 -15.297 1.00 0.00 C ATOM 48 CG LYS A 4 4.620 -5.965 -15.537 1.00 0.00 C ATOM 49 CD LYS A 4 3.690 -4.743 -15.596 1.00 0.00 C ATOM 50 CE LYS A 4 4.502 -3.491 -15.945 1.00 0.00 C ATOM 51 NZ LYS A 4 3.589 -2.315 -16.030 1.00 0.00 N ATOM 0 H LYS A 4 4.149 -10.302 -16.162 1.00 0.00 H new ATOM 0 HA LYS A 4 5.753 -8.142 -15.354 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.043 -7.350 -16.080 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.257 -7.164 -14.351 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.350 -5.839 -14.738 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.179 -6.053 -16.469 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.911 -4.902 -16.342 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.190 -4.608 -14.637 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.267 -3.317 -15.188 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.019 -3.633 -16.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.139 -1.465 -16.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.875 -2.482 -16.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.115 -2.177 -15.115 1.00 0.00 H new ATOM 65 N PHE A 5 5.212 -8.797 -12.904 1.00 0.00 N ATOM 66 CA PHE A 5 5.115 -9.452 -11.591 1.00 0.00 C ATOM 67 C PHE A 5 3.899 -8.946 -10.808 1.00 0.00 C ATOM 68 O PHE A 5 4.005 -8.499 -9.661 1.00 0.00 O ATOM 69 CB PHE A 5 6.424 -9.275 -10.787 1.00 0.00 C ATOM 70 CG PHE A 5 6.879 -7.828 -10.790 1.00 0.00 C ATOM 71 CD1 PHE A 5 7.611 -7.329 -11.878 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.585 -6.989 -9.706 1.00 0.00 C ATOM 73 CE1 PHE A 5 8.045 -6.000 -11.884 1.00 0.00 C ATOM 74 CE2 PHE A 5 7.022 -5.658 -9.713 1.00 0.00 C ATOM 75 CZ PHE A 5 7.750 -5.164 -10.802 1.00 0.00 C ATOM 0 H PHE A 5 5.831 -7.987 -12.927 1.00 0.00 H new ATOM 0 HA PHE A 5 4.972 -10.520 -11.757 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.271 -9.609 -9.761 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.204 -9.905 -11.214 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.840 -7.974 -12.714 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.022 -7.368 -8.866 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.608 -5.619 -12.723 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.797 -5.012 -8.877 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.084 -4.137 -10.807 1.00 0.00 H new ATOM 85 N ASN A 6 2.735 -9.045 -11.454 1.00 0.00 N ATOM 86 CA ASN A 6 1.467 -8.627 -10.853 1.00 0.00 C ATOM 87 C ASN A 6 1.089 -9.536 -9.679 1.00 0.00 C ATOM 88 O ASN A 6 0.453 -9.090 -8.722 1.00 0.00 O ATOM 89 CB ASN A 6 0.356 -8.675 -11.912 1.00 0.00 C ATOM 90 CG ASN A 6 0.713 -7.771 -13.091 1.00 0.00 C ATOM 91 OD1 ASN A 6 0.857 -6.560 -12.927 1.00 0.00 O ATOM 92 ND2 ASN A 6 0.877 -8.293 -14.276 1.00 0.00 N ATOM 0 H ASN A 6 2.645 -9.414 -12.401 1.00 0.00 H new ATOM 0 HA ASN A 6 1.583 -7.610 -10.480 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.217 -9.699 -12.258 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.589 -8.356 -11.473 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.125 -7.697 -15.066 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.758 -9.297 -14.412 1.00 0.00 H new ATOM 99 N LYS A 7 1.466 -10.815 -9.776 1.00 0.00 N ATOM 100 CA LYS A 7 1.148 -11.800 -8.735 1.00 0.00 C ATOM 101 C LYS A 7 1.702 -11.401 -7.363 1.00 0.00 C ATOM 102 O LYS A 7 1.040 -11.605 -6.342 1.00 0.00 O ATOM 103 CB LYS A 7 1.697 -13.168 -9.134 1.00 0.00 C ATOM 104 CG LYS A 7 0.860 -13.697 -10.299 1.00 0.00 C ATOM 105 CD LYS A 7 1.226 -15.147 -10.598 1.00 0.00 C ATOM 106 CE LYS A 7 0.285 -15.670 -11.680 1.00 0.00 C ATOM 107 NZ LYS A 7 0.425 -17.151 -11.795 1.00 0.00 N ATOM 0 H LYS A 7 1.992 -11.193 -10.564 1.00 0.00 H new ATOM 0 HA LYS A 7 0.062 -11.841 -8.648 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.745 -13.087 -9.424 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.652 -13.857 -8.290 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.200 -13.625 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.027 -13.083 -11.184 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.262 -15.215 -10.931 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.140 -15.753 -9.696 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.745 -15.410 -11.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.515 -15.198 -12.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.217 -17.504 -12.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.406 -17.388 -12.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.184 -17.594 -10.885 1.00 0.00 H new ATOM 121 N GLU A 8 2.915 -10.843 -7.347 1.00 0.00 N ATOM 122 CA GLU A 8 3.556 -10.430 -6.091 1.00 0.00 C ATOM 123 C GLU A 8 2.741 -9.339 -5.386 1.00 0.00 C ATOM 124 O GLU A 8 2.697 -9.289 -4.151 1.00 0.00 O ATOM 125 CB GLU A 8 4.975 -9.906 -6.377 1.00 0.00 C ATOM 126 CG GLU A 8 5.870 -11.035 -6.931 1.00 0.00 C ATOM 127 CD GLU A 8 5.970 -12.204 -5.940 1.00 0.00 C ATOM 128 OE1 GLU A 8 6.377 -11.972 -4.810 1.00 0.00 O ATOM 129 OE2 GLU A 8 5.636 -13.313 -6.325 1.00 0.00 O ATOM 0 H GLU A 8 3.472 -10.667 -8.183 1.00 0.00 H new ATOM 0 HA GLU A 8 3.608 -11.300 -5.436 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.928 -9.087 -7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.411 -9.504 -5.462 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.465 -11.392 -7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.866 -10.644 -7.138 1.00 0.00 H new ATOM 136 N MET A 9 2.108 -8.473 -6.182 1.00 0.00 N ATOM 137 CA MET A 9 1.297 -7.369 -5.650 1.00 0.00 C ATOM 138 C MET A 9 0.199 -7.892 -4.721 1.00 0.00 C ATOM 139 O MET A 9 -0.236 -7.187 -3.808 1.00 0.00 O ATOM 140 CB MET A 9 0.670 -6.578 -6.808 1.00 0.00 C ATOM 141 CG MET A 9 1.785 -5.999 -7.689 1.00 0.00 C ATOM 142 SD MET A 9 1.068 -5.163 -9.124 1.00 0.00 S ATOM 143 CE MET A 9 2.627 -4.866 -9.994 1.00 0.00 C ATOM 0 H MET A 9 2.140 -8.514 -7.201 1.00 0.00 H new ATOM 0 HA MET A 9 1.948 -6.713 -5.072 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.024 -7.227 -7.399 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.045 -5.775 -6.418 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.388 -5.297 -7.113 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.451 -6.797 -8.018 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.602 -3.881 -10.460 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.454 -4.910 -9.285 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.766 -5.627 -10.762 1.00 0.00 H new ATOM 153 N ARG A 10 -0.235 -9.136 -4.962 1.00 0.00 N ATOM 154 CA ARG A 10 -1.279 -9.779 -4.152 1.00 0.00 C ATOM 155 C ARG A 10 -0.916 -9.765 -2.660 1.00 0.00 C ATOM 156 O ARG A 10 -1.792 -9.632 -1.801 1.00 0.00 O ATOM 157 CB ARG A 10 -1.448 -11.236 -4.612 1.00 0.00 C ATOM 158 CG ARG A 10 -2.647 -11.895 -3.905 1.00 0.00 C ATOM 159 CD ARG A 10 -2.476 -13.419 -3.915 1.00 0.00 C ATOM 160 NE ARG A 10 -1.343 -13.796 -3.064 1.00 0.00 N ATOM 161 CZ ARG A 10 -1.010 -15.071 -2.847 1.00 0.00 C ATOM 162 NH1 ARG A 10 -1.688 -16.043 -3.395 1.00 0.00 N ATOM 163 NH2 ARG A 10 0.003 -15.345 -2.078 1.00 0.00 N ATOM 0 H ARG A 10 0.124 -9.721 -5.717 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.207 -9.223 -4.286 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.594 -11.267 -5.692 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.539 -11.798 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.721 -11.534 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.574 -11.620 -4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.387 -13.899 -3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.310 -13.769 -4.934 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.791 -13.060 -2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.484 -15.833 -3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.422 -17.012 -3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.535 -14.589 -1.647 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.265 -16.316 -1.906 1.00 0.00 H new ATOM 177 N ASN A 11 0.380 -9.921 -2.370 1.00 0.00 N ATOM 178 CA ASN A 11 0.863 -9.954 -0.985 1.00 0.00 C ATOM 179 C ASN A 11 1.028 -8.541 -0.395 1.00 0.00 C ATOM 180 O ASN A 11 1.482 -8.396 0.743 1.00 0.00 O ATOM 181 CB ASN A 11 2.205 -10.706 -0.929 1.00 0.00 C ATOM 182 CG ASN A 11 2.049 -12.147 -1.438 1.00 0.00 C ATOM 183 OD1 ASN A 11 0.941 -12.692 -1.481 1.00 0.00 O ATOM 184 ND2 ASN A 11 3.107 -12.803 -1.829 1.00 0.00 N ATOM 0 H ASN A 11 1.111 -10.026 -3.073 1.00 0.00 H new ATOM 0 HA ASN A 11 0.117 -10.472 -0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.946 -10.181 -1.533 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.578 -10.716 0.095 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.017 -13.761 -2.168 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.024 -12.358 -1.796 1.00 0.00 H new ATOM 191 N ALA A 12 0.651 -7.510 -1.163 1.00 0.00 N ATOM 192 CA ALA A 12 0.756 -6.123 -0.692 1.00 0.00 C ATOM 193 C ALA A 12 -0.024 -5.171 -1.610 1.00 0.00 C ATOM 194 O ALA A 12 0.531 -4.624 -2.571 1.00 0.00 O ATOM 195 CB ALA A 12 2.234 -5.694 -0.628 1.00 0.00 C ATOM 0 H ALA A 12 0.274 -7.609 -2.105 1.00 0.00 H new ATOM 0 HA ALA A 12 0.323 -6.071 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.299 -4.664 -0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.773 -6.346 0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.678 -5.768 -1.621 1.00 0.00 H new ATOM 201 N TYR A 13 -1.314 -4.975 -1.303 1.00 0.00 N ATOM 202 CA TYR A 13 -2.164 -4.083 -2.098 1.00 0.00 C ATOM 203 C TYR A 13 -3.431 -3.698 -1.316 1.00 0.00 C ATOM 204 O TYR A 13 -3.487 -2.620 -0.717 1.00 0.00 O ATOM 205 CB TYR A 13 -2.530 -4.756 -3.435 1.00 0.00 C ATOM 206 CG TYR A 13 -3.194 -3.749 -4.353 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.407 -2.935 -5.182 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.591 -3.628 -4.381 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.016 -2.006 -6.034 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.198 -2.698 -5.234 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.411 -1.888 -6.060 1.00 0.00 C ATOM 212 OH TYR A 13 -5.009 -0.972 -6.902 1.00 0.00 O ATOM 0 H TYR A 13 -1.787 -5.419 -0.516 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.610 -3.168 -2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.634 -5.157 -3.908 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.200 -5.597 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.331 -3.025 -5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.199 -4.253 -3.744 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.409 -1.380 -6.672 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.274 -2.606 -5.254 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.982 -1.019 -6.798 1.00 0.00 H new ATOM 222 N TRP A 14 -4.440 -4.583 -1.327 1.00 0.00 N ATOM 223 CA TRP A 14 -5.702 -4.329 -0.621 1.00 0.00 C ATOM 224 C TRP A 14 -5.466 -4.113 0.876 1.00 0.00 C ATOM 225 O TRP A 14 -6.219 -3.383 1.531 1.00 0.00 O ATOM 226 CB TRP A 14 -6.667 -5.510 -0.812 1.00 0.00 C ATOM 227 CG TRP A 14 -7.056 -5.633 -2.255 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.927 -4.820 -2.901 1.00 0.00 C ATOM 229 CD2 TRP A 14 -6.607 -6.612 -3.239 1.00 0.00 C ATOM 230 NE1 TRP A 14 -8.038 -5.237 -4.215 1.00 0.00 N ATOM 231 CE2 TRP A 14 -7.244 -6.337 -4.472 1.00 0.00 C ATOM 232 CE3 TRP A 14 -5.715 -7.699 -3.180 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -7.007 -7.114 -5.607 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -5.475 -8.483 -4.320 1.00 0.00 C ATOM 235 CH2 TRP A 14 -6.119 -8.190 -5.531 1.00 0.00 C ATOM 0 H TRP A 14 -4.405 -5.478 -1.816 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.139 -3.424 -1.043 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.195 -6.433 -0.475 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.557 -5.365 -0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.449 -3.983 -2.461 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.634 -4.787 -4.910 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.212 -7.931 -2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.506 -6.885 -6.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.790 -9.316 -4.264 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.929 -8.796 -6.404 1.00 0.00 H new ATOM 246 N GLU A 15 -4.424 -4.763 1.409 1.00 0.00 N ATOM 247 CA GLU A 15 -4.089 -4.659 2.835 1.00 0.00 C ATOM 248 C GLU A 15 -3.873 -3.203 3.250 1.00 0.00 C ATOM 249 O GLU A 15 -4.212 -2.818 4.370 1.00 0.00 O ATOM 250 CB GLU A 15 -2.818 -5.466 3.143 1.00 0.00 C ATOM 251 CG GLU A 15 -3.084 -6.980 2.973 1.00 0.00 C ATOM 252 CD GLU A 15 -3.108 -7.407 1.490 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.458 -6.764 0.675 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.782 -8.382 1.194 1.00 0.00 O ATOM 0 H GLU A 15 -3.799 -5.366 0.875 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.928 -5.063 3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.013 -5.155 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.487 -5.261 4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.313 -7.543 3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.037 -7.234 3.437 1.00 0.00 H new ATOM 261 N ILE A 16 -3.308 -2.404 2.341 1.00 0.00 N ATOM 262 CA ILE A 16 -3.059 -0.990 2.623 1.00 0.00 C ATOM 263 C ILE A 16 -4.384 -0.233 2.746 1.00 0.00 C ATOM 264 O ILE A 16 -4.545 0.615 3.628 1.00 0.00 O ATOM 265 CB ILE A 16 -2.193 -0.368 1.506 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.853 -1.128 1.409 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.924 1.116 1.819 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.056 -0.641 0.193 1.00 0.00 C ATOM 0 H ILE A 16 -3.017 -2.709 1.412 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.522 -0.912 3.568 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.723 -0.443 0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.273 -0.975 2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.039 -2.199 1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.313 1.550 1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.871 1.652 1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.398 1.198 2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.887 -1.184 0.135 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.633 -0.818 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.145 0.426 0.293 1.00 0.00 H new ATOM 280 N ALA A 17 -5.323 -0.548 1.848 1.00 0.00 N ATOM 281 CA ALA A 17 -6.637 0.100 1.841 1.00 0.00 C ATOM 282 C ALA A 17 -7.464 -0.301 3.069 1.00 0.00 C ATOM 283 O ALA A 17 -8.293 0.480 3.548 1.00 0.00 O ATOM 284 CB ALA A 17 -7.397 -0.285 0.567 1.00 0.00 C ATOM 0 H ALA A 17 -5.197 -1.248 1.117 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.481 1.178 1.870 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.374 0.199 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.831 0.038 -0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.528 -1.367 0.534 1.00 0.00 H new ATOM 290 N LEU A 18 -7.244 -1.531 3.549 1.00 0.00 N ATOM 291 CA LEU A 18 -7.979 -2.063 4.703 1.00 0.00 C ATOM 292 C LEU A 18 -7.818 -1.172 5.941 1.00 0.00 C ATOM 293 O LEU A 18 -8.771 -0.993 6.705 1.00 0.00 O ATOM 294 CB LEU A 18 -7.482 -3.485 5.015 1.00 0.00 C ATOM 295 CG LEU A 18 -8.337 -4.131 6.125 1.00 0.00 C ATOM 296 CD1 LEU A 18 -9.756 -4.414 5.605 1.00 0.00 C ATOM 297 CD2 LEU A 18 -7.686 -5.450 6.568 1.00 0.00 C ATOM 0 H LEU A 18 -6.561 -2.178 3.155 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.038 -2.085 4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.525 -4.096 4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.438 -3.450 5.327 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.397 -3.445 6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.350 -4.870 6.397 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.223 -3.479 5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.703 -5.094 4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.289 -5.908 7.352 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.622 -6.128 5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.684 -5.251 6.950 1.00 0.00 H new ATOM 309 N LEU A 19 -6.611 -0.624 6.135 1.00 0.00 N ATOM 310 CA LEU A 19 -6.339 0.241 7.290 1.00 0.00 C ATOM 311 C LEU A 19 -7.260 1.478 7.247 1.00 0.00 C ATOM 312 O LEU A 19 -7.265 2.215 6.258 1.00 0.00 O ATOM 313 CB LEU A 19 -4.856 0.654 7.274 1.00 0.00 C ATOM 314 CG LEU A 19 -3.980 -0.334 8.089 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.435 -1.793 7.888 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.516 -0.203 7.641 1.00 0.00 C ATOM 0 H LEU A 19 -5.814 -0.763 5.513 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.542 -0.298 8.215 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.500 0.693 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.753 1.658 7.686 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.084 -0.084 9.145 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.799 -2.457 8.474 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.469 -1.900 8.215 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.359 -2.056 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.898 -0.896 8.212 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.438 -0.437 6.579 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.172 0.817 7.814 1.00 0.00 H new ATOM 328 N PRO A 20 -8.064 1.686 8.282 1.00 0.00 N ATOM 329 CA PRO A 20 -9.053 2.818 8.358 1.00 0.00 C ATOM 330 C PRO A 20 -8.524 4.150 8.914 1.00 0.00 C ATOM 331 O PRO A 20 -9.146 5.191 8.681 1.00 0.00 O ATOM 332 CB PRO A 20 -10.096 2.246 9.316 1.00 0.00 C ATOM 333 CG PRO A 20 -9.290 1.463 10.299 1.00 0.00 C ATOM 334 CD PRO A 20 -8.133 0.856 9.507 1.00 0.00 C ATOM 0 HA PRO A 20 -9.392 3.095 7.360 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.665 3.036 9.805 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.814 1.613 8.794 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.921 2.104 11.099 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.893 0.685 10.766 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.200 0.896 10.069 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.318 -0.192 9.270 1.00 0.00 H new ATOM 342 N ASN A 21 -7.429 4.125 9.685 1.00 0.00 N ATOM 343 CA ASN A 21 -6.912 5.358 10.300 1.00 0.00 C ATOM 344 C ASN A 21 -5.926 6.116 9.406 1.00 0.00 C ATOM 345 O ASN A 21 -5.465 7.197 9.787 1.00 0.00 O ATOM 346 CB ASN A 21 -6.269 5.029 11.657 1.00 0.00 C ATOM 347 CG ASN A 21 -5.131 4.025 11.502 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.810 3.593 10.392 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.505 3.611 12.565 1.00 0.00 N ATOM 0 H ASN A 21 -6.892 3.284 9.896 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.763 6.025 10.442 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.890 5.943 12.114 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.024 4.625 12.331 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.750 2.930 12.480 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.769 3.967 13.484 1.00 0.00 H new ATOM 356 N LEU A 22 -5.624 5.582 8.216 1.00 0.00 N ATOM 357 CA LEU A 22 -4.713 6.282 7.305 1.00 0.00 C ATOM 358 C LEU A 22 -5.435 7.468 6.679 1.00 0.00 C ATOM 359 O LEU A 22 -6.601 7.356 6.289 1.00 0.00 O ATOM 360 CB LEU A 22 -4.223 5.384 6.157 1.00 0.00 C ATOM 361 CG LEU A 22 -3.517 4.124 6.670 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.632 3.023 5.607 1.00 0.00 C ATOM 363 CD2 LEU A 22 -2.031 4.421 6.901 1.00 0.00 C ATOM 0 H LEU A 22 -5.985 4.693 7.869 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.854 6.595 7.898 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.071 5.096 5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.540 5.949 5.522 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.979 3.806 7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.133 2.121 5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.684 2.806 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.161 3.359 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.533 3.523 7.266 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.573 4.735 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.929 5.217 7.639 1.00 0.00 H new ATOM 375 N ASN A 23 -4.727 8.597 6.566 1.00 0.00 N ATOM 376 CA ASN A 23 -5.303 9.808 5.953 1.00 0.00 C ATOM 377 C ASN A 23 -5.741 9.514 4.507 1.00 0.00 C ATOM 378 O ASN A 23 -5.100 8.724 3.809 1.00 0.00 O ATOM 379 CB ASN A 23 -4.281 10.952 5.959 1.00 0.00 C ATOM 380 CG ASN A 23 -4.933 12.242 5.458 1.00 0.00 C ATOM 381 OD1 ASN A 23 -4.808 12.589 4.282 1.00 0.00 O ATOM 382 ND2 ASN A 23 -5.625 12.976 6.284 1.00 0.00 N ATOM 0 H ASN A 23 -3.764 8.702 6.886 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.172 10.108 6.538 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.894 11.099 6.967 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.432 10.695 5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.063 13.837 5.957 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.729 12.689 7.257 1.00 0.00 H new ATOM 389 N ASN A 24 -6.850 10.135 4.085 1.00 0.00 N ATOM 390 CA ASN A 24 -7.400 9.921 2.735 1.00 0.00 C ATOM 391 C ASN A 24 -6.334 10.088 1.645 1.00 0.00 C ATOM 392 O ASN A 24 -6.302 9.314 0.683 1.00 0.00 O ATOM 393 CB ASN A 24 -8.550 10.907 2.479 1.00 0.00 C ATOM 394 CG ASN A 24 -9.690 10.671 3.471 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.082 11.583 4.198 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.251 9.495 3.540 1.00 0.00 N ATOM 0 H ASN A 24 -7.385 10.789 4.656 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.766 8.895 2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.186 11.930 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.917 10.790 1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.014 9.332 4.197 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.926 8.739 2.937 1.00 0.00 H new ATOM 403 N GLN A 25 -5.471 11.094 1.800 1.00 0.00 N ATOM 404 CA GLN A 25 -4.412 11.347 0.818 1.00 0.00 C ATOM 405 C GLN A 25 -3.384 10.213 0.814 1.00 0.00 C ATOM 406 O GLN A 25 -2.937 9.778 -0.250 1.00 0.00 O ATOM 407 CB GLN A 25 -3.704 12.674 1.132 1.00 0.00 C ATOM 408 CG GLN A 25 -4.682 13.845 0.950 1.00 0.00 C ATOM 409 CD GLN A 25 -4.006 15.180 1.283 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.083 15.233 2.099 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.415 16.269 0.696 1.00 0.00 N ATOM 0 H GLN A 25 -5.483 11.742 2.588 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.876 11.403 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.325 12.661 2.154 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.844 12.802 0.475 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.046 13.864 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.550 13.702 1.593 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.178 16.228 0.021 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.972 17.162 0.912 1.00 0.00 H new ATOM 420 N GLN A 26 -3.006 9.759 2.011 1.00 0.00 N ATOM 421 CA GLN A 26 -2.013 8.690 2.158 1.00 0.00 C ATOM 422 C GLN A 26 -2.495 7.374 1.542 1.00 0.00 C ATOM 423 O GLN A 26 -1.706 6.657 0.918 1.00 0.00 O ATOM 424 CB GLN A 26 -1.697 8.484 3.644 1.00 0.00 C ATOM 425 CG GLN A 26 -1.017 9.748 4.206 1.00 0.00 C ATOM 426 CD GLN A 26 -0.766 9.611 5.706 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.320 9.931 6.182 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.711 9.158 6.482 1.00 0.00 N ATOM 0 H GLN A 26 -3.372 10.115 2.894 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.113 8.994 1.624 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.614 8.275 4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.045 7.620 3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.072 9.918 3.689 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.645 10.618 4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.613 8.892 6.086 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.549 9.069 7.485 1.00 0.00 H new ATOM 437 N LYS A 27 -3.785 7.059 1.719 1.00 0.00 N ATOM 438 CA LYS A 27 -4.346 5.818 1.166 1.00 0.00 C ATOM 439 C LYS A 27 -4.202 5.797 -0.355 1.00 0.00 C ATOM 440 O LYS A 27 -3.576 4.894 -0.916 1.00 0.00 O ATOM 441 CB LYS A 27 -5.833 5.694 1.531 1.00 0.00 C ATOM 442 CG LYS A 27 -5.990 5.462 3.039 1.00 0.00 C ATOM 443 CD LYS A 27 -7.483 5.350 3.387 1.00 0.00 C ATOM 444 CE LYS A 27 -8.046 3.998 2.907 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.606 3.243 4.067 1.00 0.00 N ATOM 0 H LYS A 27 -4.451 7.636 2.232 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.796 4.979 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.364 6.600 1.238 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.283 4.868 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.467 4.552 3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.537 6.284 3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.620 5.447 4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.034 6.167 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.822 4.162 2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.259 3.415 2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.718 2.242 3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.959 3.321 4.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.532 3.640 4.325 1.00 0.00 H new ATOM 459 N ARG A 28 -4.783 6.808 -1.002 1.00 0.00 N ATOM 460 CA ARG A 28 -4.722 6.927 -2.459 1.00 0.00 C ATOM 461 C ARG A 28 -3.269 7.025 -2.929 1.00 0.00 C ATOM 462 O ARG A 28 -2.913 6.498 -3.989 1.00 0.00 O ATOM 463 CB ARG A 28 -5.501 8.173 -2.912 1.00 0.00 C ATOM 464 CG ARG A 28 -5.572 8.227 -4.449 1.00 0.00 C ATOM 465 CD ARG A 28 -6.291 9.508 -4.898 1.00 0.00 C ATOM 466 NE ARG A 28 -7.680 9.507 -4.430 1.00 0.00 N ATOM 467 CZ ARG A 28 -8.515 10.519 -4.684 1.00 0.00 C ATOM 468 NH1 ARG A 28 -8.117 11.558 -5.367 1.00 0.00 N ATOM 469 NH2 ARG A 28 -9.739 10.468 -4.244 1.00 0.00 N ATOM 0 H ARG A 28 -5.301 7.556 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.172 6.038 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.508 8.153 -2.495 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.016 9.072 -2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.566 8.199 -4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.100 7.352 -4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.770 10.381 -4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.267 9.584 -5.985 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.020 8.709 -3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.159 11.604 -5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.764 12.324 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.055 9.659 -3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.382 11.237 -4.434 1.00 0.00 H new ATOM 483 N ALA A 29 -2.442 7.716 -2.136 1.00 0.00 N ATOM 484 CA ALA A 29 -1.030 7.907 -2.467 1.00 0.00 C ATOM 485 C ALA A 29 -0.283 6.573 -2.569 1.00 0.00 C ATOM 486 O ALA A 29 0.524 6.393 -3.484 1.00 0.00 O ATOM 487 CB ALA A 29 -0.363 8.796 -1.411 1.00 0.00 C ATOM 0 H ALA A 29 -2.729 8.152 -1.260 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.981 8.391 -3.442 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.688 8.934 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.860 9.765 -1.385 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.442 8.321 -0.433 1.00 0.00 H new ATOM 493 N PHE A 30 -0.539 5.647 -1.629 1.00 0.00 N ATOM 494 CA PHE A 30 0.147 4.347 -1.652 1.00 0.00 C ATOM 495 C PHE A 30 -0.121 3.598 -2.960 1.00 0.00 C ATOM 496 O PHE A 30 0.814 3.295 -3.704 1.00 0.00 O ATOM 497 CB PHE A 30 -0.307 3.475 -0.467 1.00 0.00 C ATOM 498 CG PHE A 30 0.476 3.835 0.780 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.875 3.774 0.767 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.195 4.216 1.949 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.603 4.094 1.915 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.535 4.537 3.099 1.00 0.00 C ATOM 503 CZ PHE A 30 1.935 4.474 3.082 1.00 0.00 C ATOM 0 H PHE A 30 -1.200 5.770 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 30 1.216 4.543 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.373 3.617 -0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.161 2.421 -0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.393 3.479 -0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.274 4.262 1.963 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.682 4.048 1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.019 4.834 4.000 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.497 4.719 3.971 1.00 0.00 H new ATOM 513 N ILE A 31 -1.398 3.296 -3.223 1.00 0.00 N ATOM 514 CA ILE A 31 -1.800 2.569 -4.435 1.00 0.00 C ATOM 515 C ILE A 31 -1.294 3.277 -5.703 1.00 0.00 C ATOM 516 O ILE A 31 -0.758 2.626 -6.607 1.00 0.00 O ATOM 517 CB ILE A 31 -3.339 2.425 -4.477 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.813 1.600 -3.259 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.770 1.719 -5.777 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.346 1.520 -3.232 1.00 0.00 C ATOM 0 H ILE A 31 -2.174 3.545 -2.610 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.348 1.577 -4.404 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.790 3.417 -4.446 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.391 0.596 -3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.450 2.057 -2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.856 1.623 -5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.442 2.306 -6.635 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.317 0.728 -5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.665 0.936 -2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.762 2.525 -3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.702 1.042 -4.145 1.00 0.00 H new ATOM 532 N ARG A 32 -1.461 4.605 -5.757 1.00 0.00 N ATOM 533 CA ARG A 32 -1.010 5.384 -6.916 1.00 0.00 C ATOM 534 C ARG A 32 0.503 5.229 -7.104 1.00 0.00 C ATOM 535 O ARG A 32 0.978 4.953 -8.212 1.00 0.00 O ATOM 536 CB ARG A 32 -1.366 6.868 -6.715 1.00 0.00 C ATOM 537 CG ARG A 32 -1.009 7.692 -7.968 1.00 0.00 C ATOM 538 CD ARG A 32 -2.025 7.428 -9.090 1.00 0.00 C ATOM 539 NE ARG A 32 -1.679 8.216 -10.277 1.00 0.00 N ATOM 540 CZ ARG A 32 -2.433 8.205 -11.380 1.00 0.00 C ATOM 541 NH1 ARG A 32 -3.518 7.482 -11.440 1.00 0.00 N ATOM 542 NH2 ARG A 32 -2.081 8.925 -12.406 1.00 0.00 N ATOM 0 H ARG A 32 -1.900 5.157 -5.020 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.512 5.012 -7.809 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.430 6.965 -6.501 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.830 7.261 -5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.997 8.754 -7.722 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.006 7.433 -8.308 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.037 6.367 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.028 7.687 -8.751 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.836 8.791 -10.260 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.799 6.917 -10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.085 7.482 -12.288 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.234 9.493 -12.364 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.652 8.922 -13.251 1.00 0.00 H new ATOM 556 N SER A 33 1.247 5.389 -6.006 1.00 0.00 N ATOM 557 CA SER A 33 2.705 5.252 -6.042 1.00 0.00 C ATOM 558 C SER A 33 3.099 3.830 -6.428 1.00 0.00 C ATOM 559 O SER A 33 4.124 3.622 -7.080 1.00 0.00 O ATOM 560 CB SER A 33 3.312 5.596 -4.681 1.00 0.00 C ATOM 561 OG SER A 33 3.024 6.952 -4.364 1.00 0.00 O ATOM 0 H SER A 33 0.866 5.612 -5.086 1.00 0.00 H new ATOM 0 HA SER A 33 3.089 5.946 -6.790 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.907 4.938 -3.913 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.390 5.437 -4.701 1.00 0.00 H new ATOM 0 HG SER A 33 2.109 7.020 -4.020 1.00 0.00 H new ATOM 567 N LEU A 34 2.280 2.858 -6.008 1.00 0.00 N ATOM 568 CA LEU A 34 2.541 1.448 -6.302 1.00 0.00 C ATOM 569 C LEU A 34 2.556 1.224 -7.813 1.00 0.00 C ATOM 570 O LEU A 34 3.400 0.494 -8.329 1.00 0.00 O ATOM 571 CB LEU A 34 1.460 0.564 -5.646 1.00 0.00 C ATOM 572 CG LEU A 34 2.103 -0.659 -4.948 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.456 -0.872 -3.564 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.907 -1.920 -5.813 1.00 0.00 C ATOM 0 H LEU A 34 1.433 3.024 -5.465 1.00 0.00 H new ATOM 0 HA LEU A 34 3.515 1.175 -5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.896 1.149 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.751 0.226 -6.402 1.00 0.00 H new ATOM 0 HG LEU A 34 3.170 -0.475 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.913 -1.734 -3.078 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.610 0.015 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.387 -1.048 -3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.362 -2.777 -5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.842 -2.104 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.379 -1.772 -6.784 1.00 0.00 H new ATOM 586 N TYR A 35 1.623 1.876 -8.511 1.00 0.00 N ATOM 587 CA TYR A 35 1.546 1.763 -9.966 1.00 0.00 C ATOM 588 C TYR A 35 2.790 2.391 -10.597 1.00 0.00 C ATOM 589 O TYR A 35 3.376 1.834 -11.529 1.00 0.00 O ATOM 590 CB TYR A 35 0.281 2.469 -10.482 1.00 0.00 C ATOM 591 CG TYR A 35 0.130 2.236 -11.974 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.487 1.067 -12.444 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.610 3.187 -12.888 1.00 0.00 C ATOM 594 CE1 TYR A 35 -0.625 0.852 -13.821 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.472 2.969 -14.264 1.00 0.00 C ATOM 596 CZ TYR A 35 -0.146 1.802 -14.730 1.00 0.00 C ATOM 597 OH TYR A 35 -0.281 1.588 -16.086 1.00 0.00 O ATOM 0 H TYR A 35 0.916 2.483 -8.095 1.00 0.00 H new ATOM 0 HA TYR A 35 1.498 0.709 -10.241 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.596 2.092 -9.956 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.341 3.538 -10.277 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.856 0.332 -11.743 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.086 4.088 -12.529 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.101 -0.048 -14.182 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.842 3.701 -14.966 1.00 0.00 H new ATOM 0 HH TYR A 35 0.103 2.344 -16.576 1.00 0.00 H new ATOM 607 N ASP A 36 3.179 3.559 -10.073 1.00 0.00 N ATOM 608 CA ASP A 36 4.352 4.281 -10.574 1.00 0.00 C ATOM 609 C ASP A 36 5.640 3.475 -10.373 1.00 0.00 C ATOM 610 O ASP A 36 6.535 3.512 -11.222 1.00 0.00 O ATOM 611 CB ASP A 36 4.473 5.632 -9.857 1.00 0.00 C ATOM 612 CG ASP A 36 5.583 6.472 -10.495 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.310 7.125 -11.489 1.00 0.00 O ATOM 614 OD2 ASP A 36 6.692 6.445 -9.983 1.00 0.00 O ATOM 0 H ASP A 36 2.698 4.023 -9.303 1.00 0.00 H new ATOM 0 HA ASP A 36 4.217 4.438 -11.644 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.525 6.167 -9.912 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.689 5.473 -8.800 1.00 0.00 H new ATOM 619 N ASP A 37 5.733 2.759 -9.243 1.00 0.00 N ATOM 620 CA ASP A 37 6.924 1.957 -8.935 1.00 0.00 C ATOM 621 C ASP A 37 6.569 0.780 -8.012 1.00 0.00 C ATOM 622 O ASP A 37 6.787 0.842 -6.795 1.00 0.00 O ATOM 623 CB ASP A 37 7.997 2.843 -8.268 1.00 0.00 C ATOM 624 CG ASP A 37 9.287 2.050 -8.025 1.00 0.00 C ATOM 625 OD1 ASP A 37 9.770 1.420 -8.958 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.782 2.094 -6.913 1.00 0.00 O ATOM 0 H ASP A 37 5.003 2.719 -8.532 1.00 0.00 H new ATOM 0 HA ASP A 37 7.317 1.555 -9.869 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.209 3.704 -8.902 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.619 3.229 -7.321 1.00 0.00 H new ATOM 631 N PRO A 38 6.035 -0.296 -8.554 1.00 0.00 N ATOM 632 CA PRO A 38 5.657 -1.492 -7.737 1.00 0.00 C ATOM 633 C PRO A 38 6.879 -2.133 -7.077 1.00 0.00 C ATOM 634 O PRO A 38 6.745 -2.994 -6.204 1.00 0.00 O ATOM 635 CB PRO A 38 4.987 -2.438 -8.741 1.00 0.00 C ATOM 636 CG PRO A 38 5.442 -1.992 -10.092 1.00 0.00 C ATOM 637 CD PRO A 38 5.742 -0.499 -9.987 1.00 0.00 C ATOM 0 HA PRO A 38 4.995 -1.237 -6.909 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.274 -3.473 -8.554 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.901 -2.389 -8.659 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.329 -2.544 -10.402 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.672 -2.180 -10.840 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.589 -0.217 -10.612 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.893 0.103 -10.310 1.00 0.00 H new ATOM 645 N SER A 39 8.066 -1.698 -7.509 1.00 0.00 N ATOM 646 CA SER A 39 9.327 -2.209 -6.979 1.00 0.00 C ATOM 647 C SER A 39 9.414 -2.011 -5.462 1.00 0.00 C ATOM 648 O SER A 39 10.036 -2.823 -4.771 1.00 0.00 O ATOM 649 CB SER A 39 10.505 -1.489 -7.648 1.00 0.00 C ATOM 650 OG SER A 39 10.282 -1.410 -9.051 1.00 0.00 O ATOM 0 H SER A 39 8.177 -0.986 -8.231 1.00 0.00 H new ATOM 0 HA SER A 39 9.371 -3.277 -7.194 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.617 -0.488 -7.231 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.433 -2.024 -7.447 1.00 0.00 H new ATOM 0 HG SER A 39 10.072 -0.485 -9.297 1.00 0.00 H new ATOM 656 N GLN A 40 8.806 -0.925 -4.950 1.00 0.00 N ATOM 657 CA GLN A 40 8.848 -0.636 -3.509 1.00 0.00 C ATOM 658 C GLN A 40 7.551 -1.044 -2.802 1.00 0.00 C ATOM 659 O GLN A 40 7.329 -0.658 -1.654 1.00 0.00 O ATOM 660 CB GLN A 40 9.140 0.854 -3.271 1.00 0.00 C ATOM 661 CG GLN A 40 8.082 1.740 -3.932 1.00 0.00 C ATOM 662 CD GLN A 40 8.525 3.194 -3.843 1.00 0.00 C ATOM 663 OE1 GLN A 40 7.836 4.027 -3.255 1.00 0.00 O ATOM 664 NE2 GLN A 40 9.650 3.544 -4.397 1.00 0.00 N ATOM 0 H GLN A 40 8.288 -0.244 -5.505 1.00 0.00 H new ATOM 0 HA GLN A 40 9.654 -1.232 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 40 9.168 1.055 -2.200 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.125 1.102 -3.668 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.947 1.451 -4.974 1.00 0.00 H new ATOM 0 HG3 GLN A 40 7.119 1.609 -3.438 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.217 2.849 -4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.964 4.513 -4.345 1.00 0.00 H new ATOM 673 N SER A 41 6.703 -1.828 -3.487 1.00 0.00 N ATOM 674 CA SER A 41 5.420 -2.278 -2.917 1.00 0.00 C ATOM 675 C SER A 41 5.584 -2.820 -1.492 1.00 0.00 C ATOM 676 O SER A 41 4.726 -2.589 -0.635 1.00 0.00 O ATOM 677 CB SER A 41 4.805 -3.366 -3.808 1.00 0.00 C ATOM 678 OG SER A 41 3.523 -3.729 -3.304 1.00 0.00 O ATOM 0 H SER A 41 6.881 -2.163 -4.434 1.00 0.00 H new ATOM 0 HA SER A 41 4.760 -1.411 -2.874 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.715 -3.004 -4.832 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.457 -4.239 -3.835 1.00 0.00 H new ATOM 0 HG SER A 41 3.131 -4.423 -3.875 1.00 0.00 H new ATOM 684 N ALA A 42 6.690 -3.524 -1.246 1.00 0.00 N ATOM 685 CA ALA A 42 6.955 -4.075 0.083 1.00 0.00 C ATOM 686 C ALA A 42 7.138 -2.945 1.095 1.00 0.00 C ATOM 687 O ALA A 42 6.579 -2.984 2.197 1.00 0.00 O ATOM 688 CB ALA A 42 8.218 -4.942 0.043 1.00 0.00 C ATOM 0 H ALA A 42 7.409 -3.724 -1.941 1.00 0.00 H new ATOM 0 HA ALA A 42 6.106 -4.688 0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.411 -5.350 1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.076 -5.759 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.067 -4.334 -0.271 1.00 0.00 H new ATOM 694 N ASN A 43 7.930 -1.940 0.706 1.00 0.00 N ATOM 695 CA ASN A 43 8.195 -0.792 1.574 1.00 0.00 C ATOM 696 C ASN A 43 6.904 -0.037 1.866 1.00 0.00 C ATOM 697 O ASN A 43 6.661 0.366 2.999 1.00 0.00 O ATOM 698 CB ASN A 43 9.179 0.179 0.901 1.00 0.00 C ATOM 699 CG ASN A 43 10.491 -0.509 0.530 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.821 -1.579 1.046 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.271 0.062 -0.344 1.00 0.00 N ATOM 0 H ASN A 43 8.396 -1.900 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 43 8.624 -1.171 2.502 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.721 0.597 0.004 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.383 1.013 1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.155 -0.376 -0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.997 0.947 -0.770 1.00 0.00 H new ATOM 708 N LEU A 44 6.088 0.153 0.824 1.00 0.00 N ATOM 709 CA LEU A 44 4.823 0.875 0.956 1.00 0.00 C ATOM 710 C LEU A 44 3.915 0.202 1.981 1.00 0.00 C ATOM 711 O LEU A 44 3.245 0.880 2.765 1.00 0.00 O ATOM 712 CB LEU A 44 4.109 0.913 -0.395 1.00 0.00 C ATOM 713 CG LEU A 44 4.996 1.585 -1.469 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.273 1.604 -2.820 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.353 3.024 -1.069 1.00 0.00 C ATOM 0 H LEU A 44 6.283 -0.184 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 44 5.043 1.888 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.858 -0.101 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.170 1.459 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 44 5.914 1.003 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.909 2.080 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.053 0.582 -3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.342 2.163 -2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.977 3.472 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.439 3.608 -0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.896 3.015 -0.124 1.00 0.00 H new ATOM 727 N LEU A 45 3.906 -1.132 1.971 1.00 0.00 N ATOM 728 CA LEU A 45 3.089 -1.894 2.912 1.00 0.00 C ATOM 729 C LEU A 45 3.558 -1.615 4.342 1.00 0.00 C ATOM 730 O LEU A 45 2.746 -1.335 5.228 1.00 0.00 O ATOM 731 CB LEU A 45 3.198 -3.386 2.572 1.00 0.00 C ATOM 732 CG LEU A 45 2.461 -4.254 3.614 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.962 -3.909 3.624 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.640 -5.738 3.261 1.00 0.00 C ATOM 0 H LEU A 45 4.452 -1.703 1.325 1.00 0.00 H new ATOM 0 HA LEU A 45 2.044 -1.594 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.778 -3.567 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.248 -3.676 2.531 1.00 0.00 H new ATOM 0 HG LEU A 45 2.879 -4.057 4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.451 -4.527 4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.832 -2.857 3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.539 -4.098 2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.120 -6.352 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.226 -5.929 2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.701 -5.988 3.265 1.00 0.00 H new ATOM 746 N ALA A 46 4.876 -1.660 4.544 1.00 0.00 N ATOM 747 CA ALA A 46 5.452 -1.375 5.861 1.00 0.00 C ATOM 748 C ALA A 46 5.181 0.082 6.231 1.00 0.00 C ATOM 749 O ALA A 46 4.872 0.397 7.380 1.00 0.00 O ATOM 750 CB ALA A 46 6.960 -1.623 5.845 1.00 0.00 C ATOM 0 H ALA A 46 5.559 -1.888 3.822 1.00 0.00 H new ATOM 0 HA ALA A 46 4.992 -2.034 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.375 -1.407 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.155 -2.665 5.589 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.428 -0.974 5.104 1.00 0.00 H new ATOM 756 N GLU A 47 5.290 0.958 5.230 1.00 0.00 N ATOM 757 CA GLU A 47 5.044 2.380 5.413 1.00 0.00 C ATOM 758 C GLU A 47 3.598 2.603 5.854 1.00 0.00 C ATOM 759 O GLU A 47 3.325 3.467 6.691 1.00 0.00 O ATOM 760 CB GLU A 47 5.331 3.119 4.100 1.00 0.00 C ATOM 761 CG GLU A 47 6.854 3.277 3.898 1.00 0.00 C ATOM 762 CD GLU A 47 7.446 4.288 4.893 1.00 0.00 C ATOM 763 OE1 GLU A 47 6.898 5.374 5.016 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.454 3.967 5.505 1.00 0.00 O ATOM 0 H GLU A 47 5.550 0.699 4.278 1.00 0.00 H new ATOM 0 HA GLU A 47 5.703 2.771 6.188 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.901 2.569 3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.855 4.100 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.342 2.311 4.024 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.056 3.606 2.879 1.00 0.00 H new ATOM 771 N ALA A 48 2.680 1.791 5.313 1.00 0.00 N ATOM 772 CA ALA A 48 1.272 1.883 5.694 1.00 0.00 C ATOM 773 C ALA A 48 1.142 1.483 7.162 1.00 0.00 C ATOM 774 O ALA A 48 0.407 2.109 7.929 1.00 0.00 O ATOM 775 CB ALA A 48 0.416 0.962 4.816 1.00 0.00 C ATOM 0 H ALA A 48 2.887 1.073 4.619 1.00 0.00 H new ATOM 0 HA ALA A 48 0.919 2.904 5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.629 1.044 5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.520 1.256 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.749 -0.069 4.938 1.00 0.00 H new ATOM 781 N LYS A 49 1.904 0.453 7.544 1.00 0.00 N ATOM 782 CA LYS A 49 1.920 -0.019 8.927 1.00 0.00 C ATOM 783 C LYS A 49 2.468 1.081 9.836 1.00 0.00 C ATOM 784 O LYS A 49 1.970 1.289 10.944 1.00 0.00 O ATOM 785 CB LYS A 49 2.789 -1.289 9.040 1.00 0.00 C ATOM 786 CG LYS A 49 1.910 -2.542 8.906 1.00 0.00 C ATOM 787 CD LYS A 49 1.257 -2.861 10.260 1.00 0.00 C ATOM 788 CE LYS A 49 0.022 -3.748 10.051 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.462 -4.242 11.372 1.00 0.00 N ATOM 0 H LYS A 49 2.515 -0.067 6.915 1.00 0.00 H new ATOM 0 HA LYS A 49 0.904 -0.264 9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.554 -1.287 8.263 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.308 -1.300 9.998 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.142 -2.381 8.150 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.512 -3.387 8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.973 -3.367 10.908 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.970 -1.937 10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.765 -3.183 9.551 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.270 -4.590 9.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.299 -4.843 11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.289 -4.795 11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.714 -3.432 11.974 1.00 0.00 H new ATOM 803 N LYS A 50 3.494 1.784 9.345 1.00 0.00 N ATOM 804 CA LYS A 50 4.113 2.873 10.097 1.00 0.00 C ATOM 805 C LYS A 50 3.103 3.994 10.358 1.00 0.00 C ATOM 806 O LYS A 50 2.951 4.446 11.497 1.00 0.00 O ATOM 807 CB LYS A 50 5.324 3.407 9.321 1.00 0.00 C ATOM 808 CG LYS A 50 6.502 2.436 9.496 1.00 0.00 C ATOM 809 CD LYS A 50 7.659 2.830 8.569 1.00 0.00 C ATOM 810 CE LYS A 50 8.308 4.137 9.043 1.00 0.00 C ATOM 811 NZ LYS A 50 9.449 4.474 8.144 1.00 0.00 N ATOM 0 H LYS A 50 3.911 1.616 8.430 1.00 0.00 H new ATOM 0 HA LYS A 50 4.447 2.493 11.062 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.077 3.512 8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.596 4.398 9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.838 2.445 10.533 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.180 1.419 9.274 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.403 2.034 8.549 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.292 2.949 7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.575 4.944 9.037 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.658 4.031 10.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.696 5.478 8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.270 3.885 8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.178 4.294 7.156 1.00 0.00 H new ATOM 825 N LEU A 51 2.403 4.419 9.302 1.00 0.00 N ATOM 826 CA LEU A 51 1.393 5.473 9.430 1.00 0.00 C ATOM 827 C LEU A 51 0.253 4.999 10.331 1.00 0.00 C ATOM 828 O LEU A 51 -0.210 5.741 11.200 1.00 0.00 O ATOM 829 CB LEU A 51 0.855 5.850 8.039 1.00 0.00 C ATOM 830 CG LEU A 51 1.931 6.621 7.252 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.463 6.819 5.808 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.180 7.995 7.902 1.00 0.00 C ATOM 0 H LEU A 51 2.516 4.053 8.357 1.00 0.00 H new ATOM 0 HA LEU A 51 1.849 6.354 9.882 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.568 4.950 7.494 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.042 6.461 8.140 1.00 0.00 H new ATOM 0 HG LEU A 51 2.858 6.048 7.263 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.224 7.365 5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.299 5.847 5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.532 7.386 5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.943 8.532 7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.255 8.571 7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.519 7.856 8.928 1.00 0.00 H new ATOM 844 N ASN A 52 -0.175 3.749 10.121 1.00 0.00 N ATOM 845 CA ASN A 52 -1.249 3.148 10.918 1.00 0.00 C ATOM 846 C ASN A 52 -0.892 3.159 12.405 1.00 0.00 C ATOM 847 O ASN A 52 -1.696 3.572 13.241 1.00 0.00 O ATOM 848 CB ASN A 52 -1.469 1.700 10.450 1.00 0.00 C ATOM 849 CG ASN A 52 -2.487 0.978 11.335 1.00 0.00 C ATOM 850 OD1 ASN A 52 -2.112 0.149 12.166 1.00 0.00 O ATOM 851 ND2 ASN A 52 -3.754 1.241 11.210 1.00 0.00 N ATOM 0 H ASN A 52 0.208 3.133 9.404 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.161 3.729 10.780 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.816 1.698 9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.521 1.162 10.469 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.435 0.762 11.799 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.067 1.927 10.523 1.00 0.00 H new ATOM 858 N ASP A 53 0.318 2.698 12.714 1.00 0.00 N ATOM 859 CA ASP A 53 0.791 2.642 14.096 1.00 0.00 C ATOM 860 C ASP A 53 0.863 4.035 14.715 1.00 0.00 C ATOM 861 O ASP A 53 0.566 4.209 15.901 1.00 0.00 O ATOM 862 CB ASP A 53 2.179 1.994 14.139 1.00 0.00 C ATOM 863 CG ASP A 53 2.626 1.769 15.588 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.237 0.761 16.159 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.346 2.608 16.106 1.00 0.00 O ATOM 0 H ASP A 53 0.989 2.358 12.026 1.00 0.00 H new ATOM 0 HA ASP A 53 0.082 2.047 14.672 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.159 1.043 13.607 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.899 2.631 13.625 1.00 0.00 H new ATOM 870 N ALA A 54 1.294 5.011 13.916 1.00 0.00 N ATOM 871 CA ALA A 54 1.441 6.378 14.407 1.00 0.00 C ATOM 872 C ALA A 54 0.086 7.066 14.617 1.00 0.00 C ATOM 873 O ALA A 54 -0.170 7.627 15.686 1.00 0.00 O ATOM 874 CB ALA A 54 2.284 7.195 13.421 1.00 0.00 C ATOM 0 H ALA A 54 1.545 4.881 12.936 1.00 0.00 H new ATOM 0 HA ALA A 54 1.940 6.326 15.375 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.391 8.214 13.792 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.269 6.740 13.321 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.792 7.212 12.449 1.00 0.00 H new ATOM 880 N GLN A 55 -0.766 7.030 13.587 1.00 0.00 N ATOM 881 CA GLN A 55 -2.090 7.666 13.656 1.00 0.00 C ATOM 882 C GLN A 55 -3.005 6.964 14.662 1.00 0.00 C ATOM 883 O GLN A 55 -3.910 7.591 15.219 1.00 0.00 O ATOM 884 CB GLN A 55 -2.749 7.669 12.268 1.00 0.00 C ATOM 885 CG GLN A 55 -1.951 8.562 11.307 1.00 0.00 C ATOM 886 CD GLN A 55 -2.285 8.186 9.869 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.726 9.026 9.085 1.00 0.00 O ATOM 888 NE2 GLN A 55 -2.100 6.955 9.482 1.00 0.00 N ATOM 0 H GLN A 55 -0.566 6.570 12.699 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.944 8.692 13.994 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.797 6.653 11.877 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.775 8.029 12.345 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.190 9.611 11.485 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.882 8.444 11.486 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.734 6.264 10.137 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.321 6.683 8.524 1.00 0.00 H new ATOM 897 N ALA A 56 -2.774 5.663 14.875 1.00 0.00 N ATOM 898 CA ALA A 56 -3.595 4.880 15.804 1.00 0.00 C ATOM 899 C ALA A 56 -3.580 5.494 17.214 1.00 0.00 C ATOM 900 O ALA A 56 -2.561 6.039 17.646 1.00 0.00 O ATOM 901 CB ALA A 56 -3.082 3.437 15.873 1.00 0.00 C ATOM 0 H ALA A 56 -2.030 5.134 14.420 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.620 4.889 15.432 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.699 2.864 16.566 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.133 2.985 14.883 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.049 3.434 16.220 1.00 0.00 H new ATOM 907 N PRO A 57 -4.688 5.410 17.933 1.00 0.00 N ATOM 908 CA PRO A 57 -4.803 5.966 19.318 1.00 0.00 C ATOM 909 C PRO A 57 -4.023 5.135 20.340 1.00 0.00 C ATOM 910 O PRO A 57 -3.812 3.934 20.147 1.00 0.00 O ATOM 911 CB PRO A 57 -6.307 5.927 19.606 1.00 0.00 C ATOM 912 CG PRO A 57 -6.844 4.833 18.742 1.00 0.00 C ATOM 913 CD PRO A 57 -5.952 4.775 17.504 1.00 0.00 C ATOM 0 HA PRO A 57 -4.381 6.968 19.392 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.501 5.727 20.660 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.778 6.882 19.371 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.833 3.881 19.272 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.879 5.032 18.464 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.790 3.747 17.178 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.400 5.308 16.666 1.00 0.00 H new ATOM 921 N LYS A 58 -3.605 5.793 21.426 1.00 0.00 N ATOM 922 CA LYS A 58 -2.848 5.136 22.499 1.00 0.00 C ATOM 923 C LYS A 58 -3.731 4.936 23.735 1.00 0.00 C ATOM 924 O LYS A 58 -3.825 3.810 24.201 1.00 0.00 O ATOM 925 CB LYS A 58 -1.623 5.987 22.872 1.00 0.00 C ATOM 926 CG LYS A 58 -0.643 6.045 21.688 1.00 0.00 C ATOM 927 CD LYS A 58 0.620 6.820 22.092 1.00 0.00 C ATOM 928 CE LYS A 58 1.560 6.950 20.886 1.00 0.00 C ATOM 929 NZ LYS A 58 2.626 7.946 21.194 1.00 0.00 N ATOM 930 OXT LYS A 58 -4.300 5.912 24.200 1.00 0.00 O ATOM 0 H LYS A 58 -3.779 6.785 21.586 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.517 4.161 22.142 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.939 6.994 23.143 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.127 5.562 23.745 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.376 5.035 21.376 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.119 6.528 20.834 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.348 7.809 22.461 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.129 6.305 22.907 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.007 5.983 20.653 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.999 7.262 20.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.264 8.035 20.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.191 8.869 21.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.168 7.630 22.024 1.00 0.00 H new TER 944 LYS A 58