USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 569 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 67 CYS SG : rot -137:sc= -3.22! USER MOD Set 1.2: A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 34 SER OG : rot 114:sc= 0.139 USER MOD Set 2.2: A 39 ASN :FLIP amide:sc= -8.77! C(o=-11!,f=-8.7!) USER MOD Set 2.3: A 41 TYR OH : rot -120:sc= -0.102 USER MOD Set 3.1: A 19 TYR OH : rot 165:sc= -0.315 USER MOD Set 3.2: A 32 LYS NZ :NH3+ -140:sc= -1.24 (180deg=-1.65) USER MOD Set 4.1: A 18 HIS :FLIP no HD1:sc= -3.38 F(o=-6.2!,f=-4.5) USER MOD Set 4.2: A 23 SER OG : rot 170:sc= -1.08 USER MOD Set 4.3: A 28 LYS NZ :NH3+ -155:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.0774 (180deg=-0.224) USER MOD Single : A 2 LYS NZ :NH3+ 157:sc= -0.0593 (180deg=-0.412) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 111:sc= 0.344 USER MOD Single : A 11 ASN : amide:sc= -3.01! C(o=-3!,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -68:sc= 0.369 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.123 F(o=-3.7!,f=-0.12) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -1:sc= 0.603 USER MOD Single : A 53 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0593) USER MOD Single : A 54 ASN : amide:sc= -1.36! K(o=-1.4!,f=-2.1) USER MOD Single : A 57 LYS NZ :NH3+ -162:sc= -0.038 (180deg=-0.615) USER MOD Single : A 58 SER OG : rot -6:sc= 0.846 USER MOD Single : A 60 GLN : amide:sc= -0.223 K(o=-0.22,f=-0.85) USER MOD Single : A 66 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0159) USER MOD Single : A 68 TYR OH : rot 166:sc= -5.58! USER MOD Single : A 73 MET CE :methyl 164:sc= -0.0735 (180deg=-0.531) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.976 -20.152 -21.288 1.00 0.00 N ATOM 2 CA MET A 1 -12.939 -20.956 -20.498 1.00 0.00 C ATOM 3 C MET A 1 -13.031 -20.414 -19.078 1.00 0.00 C ATOM 4 O MET A 1 -13.990 -20.666 -18.377 1.00 0.00 O ATOM 5 CB MET A 1 -12.467 -22.419 -20.434 1.00 0.00 C ATOM 6 CG MET A 1 -13.606 -23.291 -19.898 1.00 0.00 C ATOM 7 SD MET A 1 -13.325 -25.078 -19.838 1.00 0.00 S ATOM 8 CE MET A 1 -14.737 -25.494 -18.783 1.00 0.00 C ATOM 0 H1 MET A 1 -12.091 -20.368 -22.299 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.155 -19.140 -21.127 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.006 -20.383 -20.993 1.00 0.00 H new ATOM 0 HA MET A 1 -13.915 -20.899 -20.979 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.166 -22.761 -21.424 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.593 -22.504 -19.788 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.844 -22.953 -18.889 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.488 -23.109 -20.512 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.759 -26.570 -18.612 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.643 -24.977 -17.828 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.661 -25.186 -19.273 1.00 0.00 H new ATOM 20 N LYS A 2 -12.031 -19.676 -18.680 1.00 0.00 N ATOM 21 CA LYS A 2 -12.045 -19.110 -17.309 1.00 0.00 C ATOM 22 C LYS A 2 -10.974 -18.035 -17.157 1.00 0.00 C ATOM 23 O LYS A 2 -10.024 -18.202 -16.419 1.00 0.00 O ATOM 24 CB LYS A 2 -11.756 -20.246 -16.314 1.00 0.00 C ATOM 25 CG LYS A 2 -12.133 -19.789 -14.903 1.00 0.00 C ATOM 26 CD LYS A 2 -11.849 -20.923 -13.915 1.00 0.00 C ATOM 27 CE LYS A 2 -12.530 -20.609 -12.580 1.00 0.00 C ATOM 28 NZ LYS A 2 -14.009 -20.728 -12.709 1.00 0.00 N ATOM 0 H LYS A 2 -11.212 -19.444 -19.243 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.019 -18.660 -17.117 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.324 -21.136 -16.585 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.701 -20.518 -16.351 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.562 -18.901 -14.630 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.187 -19.514 -14.866 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.218 -21.869 -14.312 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.774 -21.036 -13.771 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.170 -21.293 -11.811 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.267 -19.601 -12.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.426 -20.901 -11.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.395 -19.846 -13.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.240 -21.520 -13.342 1.00 0.00 H new ATOM 42 N GLU A 3 -11.146 -16.948 -17.862 1.00 0.00 N ATOM 43 CA GLU A 3 -10.148 -15.855 -17.769 1.00 0.00 C ATOM 44 C GLU A 3 -9.984 -15.397 -16.327 1.00 0.00 C ATOM 45 O GLU A 3 -10.844 -14.731 -15.784 1.00 0.00 O ATOM 46 CB GLU A 3 -10.645 -14.670 -18.612 1.00 0.00 C ATOM 47 CG GLU A 3 -11.033 -15.174 -20.004 1.00 0.00 C ATOM 48 CD GLU A 3 -11.352 -13.978 -20.904 1.00 0.00 C ATOM 49 OE1 GLU A 3 -12.088 -13.126 -20.432 1.00 0.00 O ATOM 50 OE2 GLU A 3 -10.844 -13.984 -22.013 1.00 0.00 O ATOM 0 H GLU A 3 -11.929 -16.775 -18.492 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.187 -16.217 -18.133 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.502 -14.199 -18.130 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.866 -13.911 -18.690 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.219 -15.759 -20.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.898 -15.834 -19.936 1.00 0.00 H new ATOM 57 N THR A 4 -8.879 -15.764 -15.729 1.00 0.00 N ATOM 58 CA THR A 4 -8.635 -15.359 -14.314 1.00 0.00 C ATOM 59 C THR A 4 -7.902 -14.034 -14.238 1.00 0.00 C ATOM 60 O THR A 4 -6.875 -13.858 -14.856 1.00 0.00 O ATOM 61 CB THR A 4 -7.747 -16.427 -13.650 1.00 0.00 C ATOM 62 OG1 THR A 4 -8.450 -17.644 -13.792 1.00 0.00 O ATOM 63 CG2 THR A 4 -7.660 -16.205 -12.128 1.00 0.00 C ATOM 0 H THR A 4 -8.141 -16.323 -16.157 1.00 0.00 H new ATOM 0 HA THR A 4 -9.598 -15.261 -13.813 1.00 0.00 H new ATOM 0 HB THR A 4 -6.753 -16.404 -14.096 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.932 -18.370 -13.387 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.027 -16.973 -11.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.233 -15.222 -11.927 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.658 -16.262 -11.694 1.00 0.00 H new ATOM 71 N ARG A 5 -8.457 -13.106 -13.497 1.00 0.00 N ATOM 72 CA ARG A 5 -7.800 -11.773 -13.360 1.00 0.00 C ATOM 73 C ARG A 5 -7.049 -11.756 -12.066 1.00 0.00 C ATOM 74 O ARG A 5 -7.080 -12.718 -11.325 1.00 0.00 O ATOM 75 CB ARG A 5 -8.862 -10.670 -13.357 1.00 0.00 C ATOM 76 CG ARG A 5 -9.708 -10.764 -14.661 1.00 0.00 C ATOM 77 CD ARG A 5 -9.016 -9.976 -15.785 1.00 0.00 C ATOM 78 NE ARG A 5 -9.581 -10.412 -17.105 1.00 0.00 N ATOM 79 CZ ARG A 5 -8.980 -11.353 -17.793 1.00 0.00 C ATOM 80 NH1 ARG A 5 -8.562 -12.422 -17.172 1.00 0.00 N ATOM 81 NH2 ARG A 5 -8.821 -11.189 -19.077 1.00 0.00 N ATOM 0 H ARG A 5 -9.332 -13.215 -12.984 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.120 -11.599 -14.194 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.506 -10.773 -12.484 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.386 -9.692 -13.289 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.827 -11.807 -14.955 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.708 -10.366 -14.487 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.169 -8.906 -15.645 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.940 -10.150 -15.760 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.430 -9.978 -17.466 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.705 -12.516 -16.166 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.093 -13.163 -17.692 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.162 -10.340 -19.529 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.356 -11.909 -19.629 1.00 0.00 H new ATOM 95 N TYR A 6 -6.397 -10.677 -11.782 1.00 0.00 N ATOM 96 CA TYR A 6 -5.621 -10.619 -10.497 1.00 0.00 C ATOM 97 C TYR A 6 -5.450 -9.171 -9.991 1.00 0.00 C ATOM 98 O TYR A 6 -5.802 -8.232 -10.676 1.00 0.00 O ATOM 99 CB TYR A 6 -4.220 -11.245 -10.781 1.00 0.00 C ATOM 100 CG TYR A 6 -4.339 -12.344 -11.850 1.00 0.00 C ATOM 101 CD1 TYR A 6 -4.653 -13.639 -11.487 1.00 0.00 C ATOM 102 CD2 TYR A 6 -4.144 -12.053 -13.186 1.00 0.00 C ATOM 103 CE1 TYR A 6 -4.770 -14.624 -12.443 1.00 0.00 C ATOM 104 CE2 TYR A 6 -4.259 -13.042 -14.141 1.00 0.00 C ATOM 105 CZ TYR A 6 -4.571 -14.335 -13.776 1.00 0.00 C ATOM 106 OH TYR A 6 -4.683 -15.325 -14.731 1.00 0.00 O ATOM 0 H TYR A 6 -6.358 -9.839 -12.362 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.159 -11.164 -9.721 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.529 -10.472 -11.118 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.807 -11.663 -9.863 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.808 -13.881 -10.446 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.900 -11.044 -13.485 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.020 -15.632 -12.145 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.104 -12.802 -15.182 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.482 -15.165 -15.276 1.00 0.00 H new ATOM 116 N CYS A 7 -4.903 -9.018 -8.782 1.00 0.00 N ATOM 117 CA CYS A 7 -4.710 -7.655 -8.236 1.00 0.00 C ATOM 118 C CYS A 7 -4.092 -6.757 -9.278 1.00 0.00 C ATOM 119 O CYS A 7 -3.045 -7.045 -9.823 1.00 0.00 O ATOM 120 CB CYS A 7 -3.786 -7.705 -6.989 1.00 0.00 C ATOM 121 SG CYS A 7 -3.261 -6.113 -6.294 1.00 0.00 S ATOM 0 H CYS A 7 -4.595 -9.780 -8.178 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.684 -7.257 -7.950 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.301 -8.264 -6.207 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.893 -8.272 -7.251 1.00 0.00 H new ATOM 126 N ALA A 8 -4.754 -5.685 -9.533 1.00 0.00 N ATOM 127 CA ALA A 8 -4.255 -4.734 -10.531 1.00 0.00 C ATOM 128 C ALA A 8 -2.910 -4.135 -10.141 1.00 0.00 C ATOM 129 O ALA A 8 -2.345 -3.386 -10.913 1.00 0.00 O ATOM 130 CB ALA A 8 -5.259 -3.576 -10.604 1.00 0.00 C ATOM 0 H ALA A 8 -5.633 -5.424 -9.086 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.136 -5.265 -11.476 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.920 -2.846 -11.339 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.236 -3.960 -10.898 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.335 -3.099 -9.627 1.00 0.00 H new ATOM 136 N VAL A 9 -2.395 -4.463 -8.956 1.00 0.00 N ATOM 137 CA VAL A 9 -1.052 -3.846 -8.577 1.00 0.00 C ATOM 138 C VAL A 9 -0.054 -4.667 -7.737 1.00 0.00 C ATOM 139 O VAL A 9 1.089 -4.792 -8.131 1.00 0.00 O ATOM 140 CB VAL A 9 -1.372 -2.613 -7.717 1.00 0.00 C ATOM 141 CG1 VAL A 9 -0.090 -1.814 -7.443 1.00 0.00 C ATOM 142 CG2 VAL A 9 -2.368 -1.738 -8.445 1.00 0.00 C ATOM 0 H VAL A 9 -2.815 -5.092 -8.271 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.558 -3.695 -9.537 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.796 -2.940 -6.767 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.328 -0.943 -6.833 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.625 -2.444 -6.913 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.344 -1.488 -8.388 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.596 -0.863 -7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.944 -1.418 -9.397 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.283 -2.302 -8.627 1.00 0.00 H new ATOM 152 N CYS A 10 -0.476 -5.216 -6.612 1.00 0.00 N ATOM 153 CA CYS A 10 0.523 -6.010 -5.760 1.00 0.00 C ATOM 154 C CYS A 10 0.348 -7.533 -5.550 1.00 0.00 C ATOM 155 O CYS A 10 1.268 -8.276 -5.829 1.00 0.00 O ATOM 156 CB CYS A 10 0.448 -5.366 -4.364 1.00 0.00 C ATOM 157 SG CYS A 10 -0.806 -6.016 -3.226 1.00 0.00 S ATOM 0 H CYS A 10 -1.427 -5.161 -6.246 1.00 0.00 H new ATOM 0 HA CYS A 10 1.457 -5.954 -6.320 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.424 -5.471 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.269 -4.298 -4.492 1.00 0.00 H new ATOM 162 N ASN A 11 -0.783 -7.998 -5.076 1.00 0.00 N ATOM 163 CA ASN A 11 -0.902 -9.448 -4.873 1.00 0.00 C ATOM 164 C ASN A 11 -1.176 -10.196 -6.140 1.00 0.00 C ATOM 165 O ASN A 11 -0.318 -10.331 -6.990 1.00 0.00 O ATOM 166 CB ASN A 11 -2.047 -9.685 -3.860 1.00 0.00 C ATOM 167 CG ASN A 11 -2.246 -11.188 -3.656 1.00 0.00 C ATOM 168 OD1 ASN A 11 -1.525 -12.001 -4.201 1.00 0.00 O ATOM 169 ND2 ASN A 11 -3.211 -11.599 -2.882 1.00 0.00 N ATOM 0 H ASN A 11 -1.602 -7.441 -4.831 1.00 0.00 H new ATOM 0 HA ASN A 11 0.050 -9.826 -4.500 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.811 -9.207 -2.910 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.969 -9.232 -4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.358 -12.598 -2.736 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.819 -10.922 -2.422 1.00 0.00 H new ATOM 176 N ASP A 12 -2.360 -10.638 -6.253 1.00 0.00 N ATOM 177 CA ASP A 12 -2.752 -11.389 -7.439 1.00 0.00 C ATOM 178 C ASP A 12 -4.237 -11.704 -7.366 1.00 0.00 C ATOM 179 O ASP A 12 -5.031 -10.826 -7.116 1.00 0.00 O ATOM 180 CB ASP A 12 -1.956 -12.718 -7.479 1.00 0.00 C ATOM 181 CG ASP A 12 -2.062 -13.326 -8.880 1.00 0.00 C ATOM 182 OD1 ASP A 12 -1.551 -12.689 -9.786 1.00 0.00 O ATOM 183 OD2 ASP A 12 -2.648 -14.393 -8.964 1.00 0.00 O ATOM 0 H ASP A 12 -3.096 -10.510 -5.559 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.544 -10.801 -8.333 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.911 -12.538 -7.226 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.348 -13.413 -6.737 1.00 0.00 H new ATOM 188 N TYR A 13 -4.594 -12.971 -7.555 1.00 0.00 N ATOM 189 CA TYR A 13 -6.043 -13.335 -7.495 1.00 0.00 C ATOM 190 C TYR A 13 -6.769 -12.513 -6.443 1.00 0.00 C ATOM 191 O TYR A 13 -6.722 -12.798 -5.263 1.00 0.00 O ATOM 192 CB TYR A 13 -6.199 -14.807 -7.142 1.00 0.00 C ATOM 193 CG TYR A 13 -5.187 -15.663 -7.917 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.497 -16.180 -9.165 1.00 0.00 C ATOM 195 CD2 TYR A 13 -3.972 -15.986 -7.346 1.00 0.00 C ATOM 196 CE1 TYR A 13 -4.610 -17.012 -9.818 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.085 -16.814 -8.003 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.397 -17.333 -9.244 1.00 0.00 C ATOM 199 OH TYR A 13 -2.510 -18.164 -9.899 1.00 0.00 O ATOM 0 H TYR A 13 -3.953 -13.742 -7.743 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.474 -13.132 -8.475 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.055 -14.946 -6.071 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.212 -15.136 -7.373 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.439 -15.930 -9.630 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.714 -15.587 -6.376 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.868 -17.415 -10.786 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.139 -17.058 -7.543 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.706 -18.282 -9.351 1.00 0.00 H new ATOM 209 N ALA A 14 -7.418 -11.517 -6.908 1.00 0.00 N ATOM 210 CA ALA A 14 -8.167 -10.627 -6.001 1.00 0.00 C ATOM 211 C ALA A 14 -9.334 -11.364 -5.356 1.00 0.00 C ATOM 212 O ALA A 14 -10.005 -12.152 -5.991 1.00 0.00 O ATOM 213 CB ALA A 14 -8.685 -9.443 -6.833 1.00 0.00 C ATOM 0 H ALA A 14 -7.469 -11.268 -7.896 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.515 -10.280 -5.199 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.245 -8.764 -6.190 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.842 -8.912 -7.275 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.336 -9.812 -7.625 1.00 0.00 H new ATOM 219 N SER A 15 -9.551 -11.085 -4.101 1.00 0.00 N ATOM 220 CA SER A 15 -10.665 -11.752 -3.385 1.00 0.00 C ATOM 221 C SER A 15 -12.019 -11.274 -3.890 1.00 0.00 C ATOM 222 O SER A 15 -13.037 -11.854 -3.572 1.00 0.00 O ATOM 223 CB SER A 15 -10.549 -11.412 -1.892 1.00 0.00 C ATOM 224 OG SER A 15 -9.357 -12.060 -1.479 1.00 0.00 O ATOM 0 H SER A 15 -9.006 -10.426 -3.545 1.00 0.00 H new ATOM 0 HA SER A 15 -10.597 -12.826 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.493 -10.335 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.413 -11.773 -1.333 1.00 0.00 H new ATOM 0 HG SER A 15 -9.206 -11.890 -0.526 1.00 0.00 H new ATOM 230 N GLY A 16 -12.015 -10.226 -4.668 1.00 0.00 N ATOM 231 CA GLY A 16 -13.317 -9.714 -5.191 1.00 0.00 C ATOM 232 C GLY A 16 -13.183 -8.280 -5.697 1.00 0.00 C ATOM 233 O GLY A 16 -12.420 -7.499 -5.165 1.00 0.00 O ATOM 0 H GLY A 16 -11.185 -9.710 -4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.665 -10.357 -6.000 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.070 -9.756 -4.404 1.00 0.00 H new ATOM 237 N TYR A 17 -13.933 -7.964 -6.721 1.00 0.00 N ATOM 238 CA TYR A 17 -13.867 -6.592 -7.273 1.00 0.00 C ATOM 239 C TYR A 17 -14.064 -5.580 -6.144 1.00 0.00 C ATOM 240 O TYR A 17 -14.314 -5.953 -5.017 1.00 0.00 O ATOM 241 CB TYR A 17 -15.014 -6.442 -8.332 1.00 0.00 C ATOM 242 CG TYR A 17 -14.440 -6.094 -9.721 1.00 0.00 C ATOM 243 CD1 TYR A 17 -14.038 -7.089 -10.587 1.00 0.00 C ATOM 244 CD2 TYR A 17 -14.388 -4.785 -10.152 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.609 -6.776 -11.859 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.949 -4.488 -11.430 1.00 0.00 C ATOM 247 CZ TYR A 17 -13.561 -5.478 -12.283 1.00 0.00 C ATOM 248 OH TYR A 17 -13.126 -5.174 -13.557 1.00 0.00 O ATOM 0 H TYR A 17 -14.581 -8.596 -7.191 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.899 -6.411 -7.740 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -15.583 -7.370 -8.391 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -15.707 -5.663 -8.015 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.059 -8.120 -10.267 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -14.691 -3.988 -9.489 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.307 -7.567 -12.529 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.913 -3.459 -11.756 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.158 -4.204 -13.691 1.00 0.00 H new ATOM 258 N HIS A 18 -13.954 -4.318 -6.463 1.00 0.00 N ATOM 259 CA HIS A 18 -14.137 -3.284 -5.402 1.00 0.00 C ATOM 260 C HIS A 18 -14.604 -1.954 -5.987 1.00 0.00 C ATOM 261 O HIS A 18 -15.773 -1.781 -6.270 1.00 0.00 O ATOM 262 CB HIS A 18 -12.792 -3.084 -4.686 1.00 0.00 C ATOM 263 CG HIS A 18 -12.551 -4.283 -3.764 1.00 0.00 C ATOM 264 ND1 HIS A 18 -13.392 -4.857 -2.828 1.00 0.00 N flip ATOM 265 CD2 HIS A 18 -11.513 -4.979 -3.746 1.00 0.00 C flip ATOM 266 CE1 HIS A 18 -12.775 -5.934 -2.272 1.00 0.00 C flip ATOM 267 NE2 HIS A 18 -11.605 -5.931 -2.911 1.00 0.00 N flip ATOM 0 H HIS A 18 -13.749 -3.962 -7.396 1.00 0.00 H new ATOM 0 HA HIS A 18 -14.903 -3.626 -4.706 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.985 -2.997 -5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.803 -2.159 -4.110 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.646 -4.794 -4.363 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.137 -6.612 -1.514 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.867 -6.616 -2.748 1.00 0.00 H new ATOM 275 N TYR A 19 -13.692 -1.032 -6.161 1.00 0.00 N ATOM 276 CA TYR A 19 -14.104 0.283 -6.725 1.00 0.00 C ATOM 277 C TYR A 19 -14.358 0.157 -8.208 1.00 0.00 C ATOM 278 O TYR A 19 -15.247 0.785 -8.747 1.00 0.00 O ATOM 279 CB TYR A 19 -12.958 1.303 -6.512 1.00 0.00 C ATOM 280 CG TYR A 19 -12.811 1.624 -5.014 1.00 0.00 C ATOM 281 CD1 TYR A 19 -13.922 1.950 -4.230 1.00 0.00 C ATOM 282 CD2 TYR A 19 -11.568 1.511 -4.394 1.00 0.00 C ATOM 283 CE1 TYR A 19 -13.791 2.139 -2.874 1.00 0.00 C ATOM 284 CE2 TYR A 19 -11.462 1.704 -3.029 1.00 0.00 C ATOM 285 CZ TYR A 19 -12.566 2.019 -2.266 1.00 0.00 C ATOM 286 OH TYR A 19 -12.441 2.211 -0.905 1.00 0.00 O ATOM 0 H TYR A 19 -12.701 -1.131 -5.942 1.00 0.00 H new ATOM 0 HA TYR A 19 -15.014 0.614 -6.225 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.023 0.898 -6.899 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -13.165 2.216 -7.070 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -14.892 2.054 -4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -10.691 1.274 -4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -14.660 2.384 -2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.498 1.606 -2.552 1.00 0.00 H new ATOM 0 HH TYR A 19 -11.577 1.860 -0.603 1.00 0.00 H new ATOM 296 N GLY A 20 -13.576 -0.652 -8.847 1.00 0.00 N ATOM 297 CA GLY A 20 -13.757 -0.832 -10.300 1.00 0.00 C ATOM 298 C GLY A 20 -12.626 -1.632 -10.877 1.00 0.00 C ATOM 299 O GLY A 20 -12.120 -1.307 -11.921 1.00 0.00 O ATOM 0 H GLY A 20 -12.821 -1.195 -8.427 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.703 -1.337 -10.494 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.808 0.141 -10.789 1.00 0.00 H new ATOM 303 N VAL A 21 -12.280 -2.703 -10.194 1.00 0.00 N ATOM 304 CA VAL A 21 -11.173 -3.566 -10.682 1.00 0.00 C ATOM 305 C VAL A 21 -11.037 -4.818 -9.818 1.00 0.00 C ATOM 306 O VAL A 21 -11.528 -4.867 -8.715 1.00 0.00 O ATOM 307 CB VAL A 21 -9.814 -2.811 -10.520 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.575 -1.788 -11.656 1.00 0.00 C ATOM 309 CG2 VAL A 21 -9.839 -2.106 -9.163 1.00 0.00 C ATOM 0 H VAL A 21 -12.719 -3.008 -9.325 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.395 -3.819 -11.719 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.994 -3.527 -10.575 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.619 -1.288 -11.501 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.562 -2.306 -12.615 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.375 -1.048 -11.654 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.903 -1.567 -9.016 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.671 -1.403 -9.134 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.961 -2.845 -8.371 1.00 0.00 H new ATOM 319 N TRP A 22 -10.346 -5.798 -10.344 1.00 0.00 N ATOM 320 CA TRP A 22 -10.151 -7.058 -9.564 1.00 0.00 C ATOM 321 C TRP A 22 -9.015 -6.788 -8.571 1.00 0.00 C ATOM 322 O TRP A 22 -7.890 -7.176 -8.820 1.00 0.00 O ATOM 323 CB TRP A 22 -9.669 -8.181 -10.516 1.00 0.00 C ATOM 324 CG TRP A 22 -10.839 -8.819 -11.251 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.043 -8.684 -12.538 1.00 0.00 C ATOM 326 CD2 TRP A 22 -11.710 -9.642 -10.714 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.097 -9.486 -12.782 1.00 0.00 N ATOM 328 CE2 TRP A 22 -12.582 -10.133 -11.667 1.00 0.00 C ATOM 329 CE3 TRP A 22 -11.835 -10.045 -9.400 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -13.573 -11.022 -11.307 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -12.827 -10.936 -9.042 1.00 0.00 C ATOM 332 CH2 TRP A 22 -13.696 -11.424 -9.996 1.00 0.00 C ATOM 0 H TRP A 22 -9.914 -5.782 -11.268 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.078 -7.354 -9.073 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -8.963 -7.771 -11.238 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.136 -8.942 -9.945 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.494 -8.073 -13.239 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -12.501 -9.604 -13.711 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -11.157 -9.663 -8.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -14.253 -11.403 -12.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -12.923 -11.251 -8.014 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -14.472 -12.121 -9.715 1.00 0.00 H new ATOM 343 N SER A 23 -9.315 -6.136 -7.464 1.00 0.00 N ATOM 344 CA SER A 23 -8.226 -5.838 -6.460 1.00 0.00 C ATOM 345 C SER A 23 -8.299 -6.682 -5.217 1.00 0.00 C ATOM 346 O SER A 23 -9.336 -7.182 -4.834 1.00 0.00 O ATOM 347 CB SER A 23 -8.332 -4.343 -6.048 1.00 0.00 C ATOM 348 OG SER A 23 -9.620 -3.951 -6.486 1.00 0.00 O ATOM 0 H SER A 23 -10.246 -5.803 -7.214 1.00 0.00 H new ATOM 0 HA SER A 23 -7.277 -6.069 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.223 -4.218 -4.971 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.552 -3.744 -6.519 1.00 0.00 H new ATOM 0 HG SER A 23 -9.833 -3.066 -6.124 1.00 0.00 H new ATOM 354 N CYS A 24 -7.165 -6.794 -4.605 1.00 0.00 N ATOM 355 CA CYS A 24 -7.064 -7.587 -3.364 1.00 0.00 C ATOM 356 C CYS A 24 -7.596 -6.768 -2.188 1.00 0.00 C ATOM 357 O CYS A 24 -7.855 -5.588 -2.325 1.00 0.00 O ATOM 358 CB CYS A 24 -5.578 -7.917 -3.128 1.00 0.00 C ATOM 359 SG CYS A 24 -4.502 -6.568 -2.572 1.00 0.00 S ATOM 0 H CYS A 24 -6.293 -6.365 -4.916 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.649 -8.503 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.524 -8.717 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.169 -8.313 -4.058 1.00 0.00 H new ATOM 364 N GLU A 25 -7.747 -7.395 -1.059 1.00 0.00 N ATOM 365 CA GLU A 25 -8.264 -6.650 0.121 1.00 0.00 C ATOM 366 C GLU A 25 -7.196 -5.736 0.711 1.00 0.00 C ATOM 367 O GLU A 25 -7.502 -4.686 1.241 1.00 0.00 O ATOM 368 CB GLU A 25 -8.679 -7.672 1.188 1.00 0.00 C ATOM 369 CG GLU A 25 -9.333 -6.936 2.360 1.00 0.00 C ATOM 370 CD GLU A 25 -9.892 -7.961 3.349 1.00 0.00 C ATOM 371 OE1 GLU A 25 -9.454 -9.096 3.258 1.00 0.00 O ATOM 372 OE2 GLU A 25 -10.727 -7.552 4.139 1.00 0.00 O ATOM 0 H GLU A 25 -7.538 -8.381 -0.901 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.107 -6.035 -0.193 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -9.374 -8.397 0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.808 -8.230 1.533 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.603 -6.295 2.855 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.132 -6.289 1.998 1.00 0.00 H new ATOM 379 N GLY A 26 -5.968 -6.147 0.610 1.00 0.00 N ATOM 380 CA GLY A 26 -4.869 -5.306 1.166 1.00 0.00 C ATOM 381 C GLY A 26 -4.776 -3.967 0.426 1.00 0.00 C ATOM 382 O GLY A 26 -4.611 -2.931 1.041 1.00 0.00 O ATOM 0 H GLY A 26 -5.675 -7.020 0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.043 -5.128 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.921 -5.838 1.083 1.00 0.00 H new ATOM 386 N CYS A 27 -4.879 -4.008 -0.877 1.00 0.00 N ATOM 387 CA CYS A 27 -4.794 -2.742 -1.649 1.00 0.00 C ATOM 388 C CYS A 27 -5.966 -1.830 -1.319 1.00 0.00 C ATOM 389 O CYS A 27 -5.795 -0.652 -1.148 1.00 0.00 O ATOM 390 CB CYS A 27 -4.800 -3.080 -3.161 1.00 0.00 C ATOM 391 SG CYS A 27 -3.204 -3.427 -3.926 1.00 0.00 S ATOM 0 H CYS A 27 -5.016 -4.854 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.874 -2.221 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.444 -3.946 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.257 -2.246 -3.693 1.00 0.00 H new ATOM 396 N LYS A 28 -7.130 -2.385 -1.251 1.00 0.00 N ATOM 397 CA LYS A 28 -8.302 -1.542 -0.932 1.00 0.00 C ATOM 398 C LYS A 28 -8.120 -0.920 0.436 1.00 0.00 C ATOM 399 O LYS A 28 -8.262 0.262 0.596 1.00 0.00 O ATOM 400 CB LYS A 28 -9.561 -2.438 -0.928 1.00 0.00 C ATOM 401 CG LYS A 28 -10.775 -1.611 -0.476 1.00 0.00 C ATOM 402 CD LYS A 28 -12.046 -2.447 -0.637 1.00 0.00 C ATOM 403 CE LYS A 28 -13.266 -1.532 -0.520 1.00 0.00 C ATOM 404 NZ LYS A 28 -14.523 -2.326 -0.605 1.00 0.00 N ATOM 0 H LYS A 28 -7.323 -3.375 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.407 -0.749 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.735 -2.844 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.415 -3.286 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.655 -1.307 0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.849 -0.699 -1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.045 -2.950 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.084 -3.224 0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.233 -0.992 0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.246 -0.786 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.295 -1.718 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.389 -3.118 -1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.763 -2.697 0.336 1.00 0.00 H new ATOM 418 N ALA A 29 -7.793 -1.731 1.393 1.00 0.00 N ATOM 419 CA ALA A 29 -7.595 -1.196 2.762 1.00 0.00 C ATOM 420 C ALA A 29 -6.529 -0.109 2.766 1.00 0.00 C ATOM 421 O ALA A 29 -6.726 0.960 3.312 1.00 0.00 O ATOM 422 CB ALA A 29 -7.136 -2.351 3.669 1.00 0.00 C ATOM 0 H ALA A 29 -7.654 -2.736 1.290 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.531 -0.766 3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.984 -1.979 4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.898 -3.131 3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.201 -2.762 3.289 1.00 0.00 H new ATOM 428 N PHE A 30 -5.422 -0.402 2.156 1.00 0.00 N ATOM 429 CA PHE A 30 -4.324 0.594 2.106 1.00 0.00 C ATOM 430 C PHE A 30 -4.760 1.809 1.322 1.00 0.00 C ATOM 431 O PHE A 30 -4.608 2.932 1.746 1.00 0.00 O ATOM 432 CB PHE A 30 -3.133 -0.064 1.361 1.00 0.00 C ATOM 433 CG PHE A 30 -2.095 1.005 0.987 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.270 1.778 -0.155 1.00 0.00 C ATOM 435 CD2 PHE A 30 -1.011 1.254 1.809 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.383 2.785 -0.462 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.121 2.262 1.501 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.308 3.031 0.376 1.00 0.00 C ATOM 0 H PHE A 30 -5.229 -1.288 1.689 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.051 0.899 3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.673 -0.824 1.992 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.489 -0.568 0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.109 1.587 -0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.861 0.657 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.525 3.380 -1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.725 2.448 2.145 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.384 3.827 0.146 1.00 0.00 H new ATOM 448 N PHE A 31 -5.280 1.543 0.202 1.00 0.00 N ATOM 449 CA PHE A 31 -5.752 2.619 -0.675 1.00 0.00 C ATOM 450 C PHE A 31 -6.822 3.457 -0.001 1.00 0.00 C ATOM 451 O PHE A 31 -6.860 4.658 -0.179 1.00 0.00 O ATOM 452 CB PHE A 31 -6.285 1.914 -1.928 1.00 0.00 C ATOM 453 CG PHE A 31 -6.798 2.920 -2.962 1.00 0.00 C ATOM 454 CD1 PHE A 31 -5.997 3.933 -3.429 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.093 2.837 -3.403 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.493 4.853 -4.309 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.606 3.749 -4.279 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.798 4.771 -4.745 1.00 0.00 C ATOM 0 H PHE A 31 -5.408 0.601 -0.167 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.954 3.319 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.494 1.308 -2.370 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -7.090 1.234 -1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.971 4.003 -3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.721 2.033 -3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.858 5.650 -4.666 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.633 3.674 -4.605 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.186 5.497 -5.444 1.00 0.00 H new ATOM 468 N LYS A 32 -7.668 2.837 0.773 1.00 0.00 N ATOM 469 CA LYS A 32 -8.722 3.634 1.450 1.00 0.00 C ATOM 470 C LYS A 32 -8.106 4.373 2.609 1.00 0.00 C ATOM 471 O LYS A 32 -8.765 5.130 3.295 1.00 0.00 O ATOM 472 CB LYS A 32 -9.856 2.679 1.961 1.00 0.00 C ATOM 473 CG LYS A 32 -11.234 3.324 1.728 1.00 0.00 C ATOM 474 CD LYS A 32 -11.376 4.566 2.627 1.00 0.00 C ATOM 475 CE LYS A 32 -12.859 4.934 2.756 1.00 0.00 C ATOM 476 NZ LYS A 32 -13.476 5.094 1.411 1.00 0.00 N ATOM 0 H LYS A 32 -7.676 1.835 0.962 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.154 4.350 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.800 1.723 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.717 2.472 3.022 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.344 3.605 0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -12.025 2.608 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.952 4.366 3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.818 5.401 2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -13.385 4.159 3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.962 5.860 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.127 5.905 1.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.731 5.258 0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.002 4.231 1.166 1.00 0.00 H new ATOM 490 N ARG A 33 -6.840 4.140 2.813 1.00 0.00 N ATOM 491 CA ARG A 33 -6.165 4.817 3.916 1.00 0.00 C ATOM 492 C ARG A 33 -5.980 6.286 3.598 1.00 0.00 C ATOM 493 O ARG A 33 -5.834 7.089 4.498 1.00 0.00 O ATOM 494 CB ARG A 33 -4.784 4.173 4.131 1.00 0.00 C ATOM 495 CG ARG A 33 -4.259 4.571 5.512 1.00 0.00 C ATOM 496 CD ARG A 33 -2.945 3.835 5.781 1.00 0.00 C ATOM 497 NE ARG A 33 -3.244 2.386 6.033 1.00 0.00 N ATOM 498 CZ ARG A 33 -2.578 1.733 6.956 1.00 0.00 C ATOM 499 NH1 ARG A 33 -3.041 1.722 8.175 1.00 0.00 N ATOM 500 NH2 ARG A 33 -1.476 1.119 6.624 1.00 0.00 N ATOM 0 H ARG A 33 -6.259 3.511 2.259 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.772 4.721 4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.858 3.088 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.091 4.500 3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.102 5.649 5.558 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.993 4.322 6.279 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.273 3.939 4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.438 4.271 6.642 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.963 1.910 5.488 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.906 2.215 8.396 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.538 1.220 8.907 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.145 1.151 5.660 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.946 0.607 7.329 1.00 0.00 H new ATOM 514 N SER A 34 -5.981 6.642 2.311 1.00 0.00 N ATOM 515 CA SER A 34 -5.794 8.111 1.996 1.00 0.00 C ATOM 516 C SER A 34 -6.497 8.610 0.731 1.00 0.00 C ATOM 517 O SER A 34 -6.930 9.742 0.709 1.00 0.00 O ATOM 518 CB SER A 34 -4.294 8.361 1.793 1.00 0.00 C ATOM 519 OG SER A 34 -3.689 7.812 2.955 1.00 0.00 O ATOM 0 H SER A 34 -6.096 6.017 1.513 1.00 0.00 H new ATOM 0 HA SER A 34 -6.235 8.649 2.835 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.929 7.877 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.077 9.425 1.696 1.00 0.00 H new ATOM 0 HG SER A 34 -3.141 7.039 2.705 1.00 0.00 H new ATOM 525 N ILE A 35 -6.648 7.767 -0.273 1.00 0.00 N ATOM 526 CA ILE A 35 -7.330 8.234 -1.552 1.00 0.00 C ATOM 527 C ILE A 35 -7.054 9.722 -1.822 1.00 0.00 C ATOM 528 O ILE A 35 -7.863 10.424 -2.387 1.00 0.00 O ATOM 529 CB ILE A 35 -8.858 7.997 -1.492 1.00 0.00 C ATOM 530 CG1 ILE A 35 -9.165 6.603 -0.913 1.00 0.00 C ATOM 531 CG2 ILE A 35 -9.431 8.072 -2.949 1.00 0.00 C ATOM 532 CD1 ILE A 35 -8.822 5.516 -1.954 1.00 0.00 C ATOM 0 H ILE A 35 -6.339 6.795 -0.272 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.912 7.644 -2.368 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.313 8.755 -0.854 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.588 6.442 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.218 6.537 -0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -10.508 7.907 -2.925 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.224 9.055 -3.371 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.960 7.306 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.041 4.532 -1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.419 5.672 -2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.763 5.575 -2.207 1.00 0.00 H new ATOM 544 N GLN A 36 -5.896 10.166 -1.387 1.00 0.00 N ATOM 545 CA GLN A 36 -5.499 11.591 -1.590 1.00 0.00 C ATOM 546 C GLN A 36 -4.242 11.619 -2.441 1.00 0.00 C ATOM 547 O GLN A 36 -3.482 10.676 -2.449 1.00 0.00 O ATOM 548 CB GLN A 36 -5.199 12.232 -0.215 1.00 0.00 C ATOM 549 CG GLN A 36 -6.512 12.734 0.409 1.00 0.00 C ATOM 550 CD GLN A 36 -6.321 12.934 1.917 1.00 0.00 C ATOM 551 OE1 GLN A 36 -7.072 12.422 2.722 1.00 0.00 O ATOM 552 NE2 GLN A 36 -5.328 13.671 2.337 1.00 0.00 N ATOM 0 H GLN A 36 -5.207 9.595 -0.897 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.300 12.143 -2.082 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.725 11.504 0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.499 13.059 -0.331 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.813 13.672 -0.057 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -7.311 12.016 0.225 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.694 14.103 1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.186 13.814 3.337 1.00 0.00 H new ATOM 561 N GLY A 37 -4.035 12.686 -3.138 1.00 0.00 N ATOM 562 CA GLY A 37 -2.816 12.762 -3.992 1.00 0.00 C ATOM 563 C GLY A 37 -1.583 13.097 -3.149 1.00 0.00 C ATOM 564 O GLY A 37 -1.599 14.015 -2.353 1.00 0.00 O ATOM 0 H GLY A 37 -4.643 13.504 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.665 11.812 -4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.953 13.521 -4.762 1.00 0.00 H new ATOM 568 N HIS A 38 -0.542 12.337 -3.344 1.00 0.00 N ATOM 569 CA HIS A 38 0.706 12.579 -2.577 1.00 0.00 C ATOM 570 C HIS A 38 0.442 12.655 -1.077 1.00 0.00 C ATOM 571 O HIS A 38 0.649 13.684 -0.464 1.00 0.00 O ATOM 572 CB HIS A 38 1.308 13.918 -3.042 1.00 0.00 C ATOM 573 CG HIS A 38 1.938 13.740 -4.423 1.00 0.00 C ATOM 574 ND1 HIS A 38 1.310 13.756 -5.503 1.00 0.00 N ATOM 575 CD2 HIS A 38 3.260 13.539 -4.770 1.00 0.00 C ATOM 576 CE1 HIS A 38 2.083 13.589 -6.493 1.00 0.00 C ATOM 577 NE2 HIS A 38 3.356 13.441 -6.125 1.00 0.00 N ATOM 0 H HIS A 38 -0.504 11.559 -4.002 1.00 0.00 H new ATOM 0 HA HIS A 38 1.389 11.749 -2.758 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.533 14.684 -3.080 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.059 14.259 -2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.086 13.471 -4.077 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.748 13.569 -7.520 1.00 0.00 H new ATOM 0 HE2 HIS A 38 4.182 13.294 -6.704 1.00 0.00 H new ATOM 585 N ASN A 39 -0.012 11.558 -0.506 1.00 0.00 N ATOM 586 CA ASN A 39 -0.297 11.540 0.969 1.00 0.00 C ATOM 587 C ASN A 39 0.836 10.809 1.707 1.00 0.00 C ATOM 588 O ASN A 39 1.732 10.270 1.089 1.00 0.00 O ATOM 589 CB ASN A 39 -1.687 10.861 1.195 1.00 0.00 C ATOM 590 CG ASN A 39 -1.742 10.100 2.540 1.00 0.00 C ATOM 591 OD1 ASN A 39 -0.931 9.102 2.747 1.00 0.00 O flip ATOM 592 ND2 ASN A 39 -2.530 10.417 3.409 1.00 0.00 N flip ATOM 0 H ASN A 39 -0.196 10.681 -0.994 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.340 12.552 1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.470 11.619 1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.891 10.170 0.377 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.170 11.197 3.258 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.552 9.903 4.290 1.00 0.00 H new ATOM 599 N ASP A 40 0.771 10.806 3.006 1.00 0.00 N ATOM 600 CA ASP A 40 1.836 10.121 3.795 1.00 0.00 C ATOM 601 C ASP A 40 2.086 8.708 3.313 1.00 0.00 C ATOM 602 O ASP A 40 1.246 7.848 3.438 1.00 0.00 O ATOM 603 CB ASP A 40 1.418 10.057 5.251 1.00 0.00 C ATOM 604 CG ASP A 40 0.983 11.447 5.722 1.00 0.00 C ATOM 605 OD1 ASP A 40 1.862 12.290 5.804 1.00 0.00 O ATOM 606 OD2 ASP A 40 -0.202 11.587 5.974 1.00 0.00 O ATOM 0 H ASP A 40 0.032 11.245 3.556 1.00 0.00 H new ATOM 0 HA ASP A 40 2.753 10.696 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.600 9.348 5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.246 9.697 5.862 1.00 0.00 H new ATOM 611 N TYR A 41 3.280 8.505 2.829 1.00 0.00 N ATOM 612 CA TYR A 41 3.697 7.160 2.304 1.00 0.00 C ATOM 613 C TYR A 41 5.184 7.190 1.936 1.00 0.00 C ATOM 614 O TYR A 41 5.903 8.080 2.349 1.00 0.00 O ATOM 615 CB TYR A 41 2.950 6.875 0.987 1.00 0.00 C ATOM 616 CG TYR A 41 1.461 6.703 1.197 1.00 0.00 C ATOM 617 CD1 TYR A 41 0.984 5.692 1.992 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.568 7.538 0.568 1.00 0.00 C ATOM 619 CE1 TYR A 41 -0.358 5.506 2.157 1.00 0.00 C ATOM 620 CE2 TYR A 41 -0.789 7.360 0.749 1.00 0.00 C ATOM 621 CZ TYR A 41 -1.258 6.334 1.543 1.00 0.00 C ATOM 622 OH TYR A 41 -2.609 6.132 1.707 1.00 0.00 O ATOM 0 H TYR A 41 4.002 9.223 2.771 1.00 0.00 H new ATOM 0 HA TYR A 41 3.484 6.412 3.068 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.124 7.694 0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.357 5.973 0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.679 5.035 2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.928 8.333 -0.068 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.713 4.697 2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.487 8.028 0.266 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.023 5.967 0.834 1.00 0.00 H new ATOM 632 N MET A 42 5.625 6.196 1.149 1.00 0.00 N ATOM 633 CA MET A 42 7.068 6.150 0.729 1.00 0.00 C ATOM 634 C MET A 42 7.189 6.094 -0.806 1.00 0.00 C ATOM 635 O MET A 42 6.601 5.263 -1.459 1.00 0.00 O ATOM 636 CB MET A 42 7.767 4.913 1.353 1.00 0.00 C ATOM 637 CG MET A 42 8.649 5.360 2.524 1.00 0.00 C ATOM 638 SD MET A 42 9.609 4.088 3.380 1.00 0.00 S ATOM 639 CE MET A 42 10.755 5.203 4.228 1.00 0.00 C ATOM 0 H MET A 42 5.046 5.435 0.794 1.00 0.00 H new ATOM 0 HA MET A 42 7.555 7.058 1.085 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.022 4.197 1.698 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.372 4.406 0.601 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.344 6.113 2.153 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.010 5.850 3.258 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.453 4.620 4.828 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.308 5.785 3.491 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.195 5.877 4.876 1.00 0.00 H new ATOM 649 N CYS A 43 7.955 7.020 -1.288 1.00 0.00 N ATOM 650 CA CYS A 43 8.242 7.195 -2.768 1.00 0.00 C ATOM 651 C CYS A 43 7.322 8.281 -3.376 1.00 0.00 C ATOM 652 O CYS A 43 6.506 7.993 -4.230 1.00 0.00 O ATOM 653 CB CYS A 43 8.008 5.873 -3.545 1.00 0.00 C ATOM 654 SG CYS A 43 8.705 4.345 -2.870 1.00 0.00 S ATOM 0 H CYS A 43 8.427 7.708 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 43 9.287 7.492 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.932 5.732 -3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.406 6.004 -4.551 1.00 0.00 H new ATOM 659 N PRO A 44 7.485 9.530 -2.921 1.00 0.00 N ATOM 660 CA PRO A 44 6.667 10.646 -3.424 1.00 0.00 C ATOM 661 C PRO A 44 7.059 11.057 -4.856 1.00 0.00 C ATOM 662 O PRO A 44 6.867 12.193 -5.243 1.00 0.00 O ATOM 663 CB PRO A 44 6.965 11.821 -2.438 1.00 0.00 C ATOM 664 CG PRO A 44 8.222 11.406 -1.601 1.00 0.00 C ATOM 665 CD PRO A 44 8.472 9.900 -1.880 1.00 0.00 C ATOM 0 HA PRO A 44 5.613 10.371 -3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.153 12.745 -2.984 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.111 12.004 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.090 12.001 -1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.053 11.579 -0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.492 9.727 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.335 9.304 -0.978 1.00 0.00 H new ATOM 673 N ALA A 45 7.591 10.140 -5.613 1.00 0.00 N ATOM 674 CA ALA A 45 7.984 10.493 -6.998 1.00 0.00 C ATOM 675 C ALA A 45 8.155 9.272 -7.783 1.00 0.00 C ATOM 676 O ALA A 45 8.046 9.278 -8.994 1.00 0.00 O ATOM 677 CB ALA A 45 9.308 11.238 -6.952 1.00 0.00 C ATOM 0 H ALA A 45 7.768 9.175 -5.335 1.00 0.00 H new ATOM 0 HA ALA A 45 7.213 11.115 -7.454 1.00 0.00 H new ATOM 0 HB1 ALA A 45 9.611 11.505 -7.965 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.195 12.144 -6.356 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.069 10.600 -6.502 1.00 0.00 H new ATOM 683 N THR A 46 8.453 8.242 -7.099 1.00 0.00 N ATOM 684 CA THR A 46 8.638 6.974 -7.774 1.00 0.00 C ATOM 685 C THR A 46 9.669 7.099 -8.897 1.00 0.00 C ATOM 686 O THR A 46 9.345 7.005 -10.062 1.00 0.00 O ATOM 687 CB THR A 46 7.258 6.570 -8.350 1.00 0.00 C ATOM 688 OG1 THR A 46 6.581 5.964 -7.270 1.00 0.00 O ATOM 689 CG2 THR A 46 7.369 5.446 -9.409 1.00 0.00 C ATOM 0 H THR A 46 8.578 8.224 -6.087 1.00 0.00 H new ATOM 0 HA THR A 46 9.011 6.220 -7.081 1.00 0.00 H new ATOM 0 HB THR A 46 6.785 7.446 -8.794 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.017 5.116 -7.045 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.375 5.198 -9.782 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.993 5.785 -10.236 1.00 0.00 H new ATOM 0 HG23 THR A 46 7.817 4.562 -8.956 1.00 0.00 H new ATOM 697 N ASN A 47 10.901 7.331 -8.521 1.00 0.00 N ATOM 698 CA ASN A 47 11.969 7.467 -9.551 1.00 0.00 C ATOM 699 C ASN A 47 12.463 6.109 -9.982 1.00 0.00 C ATOM 700 O ASN A 47 13.236 5.981 -10.912 1.00 0.00 O ATOM 701 CB ASN A 47 13.143 8.252 -8.942 1.00 0.00 C ATOM 702 CG ASN A 47 12.606 9.479 -8.205 1.00 0.00 C ATOM 703 OD1 ASN A 47 11.533 10.068 -8.654 1.00 0.00 O flip ATOM 704 ND2 ASN A 47 13.159 9.912 -7.214 1.00 0.00 N flip ATOM 0 H ASN A 47 11.210 7.431 -7.554 1.00 0.00 H new ATOM 0 HA ASN A 47 11.564 7.988 -10.418 1.00 0.00 H new ATOM 0 HB2 ASN A 47 13.702 7.617 -8.255 1.00 0.00 H new ATOM 0 HB3 ASN A 47 13.835 8.559 -9.726 1.00 0.00 H new ATOM 0 HD21 ASN A 47 13.999 9.455 -6.858 1.00 0.00 H new ATOM 0 HD22 ASN A 47 12.784 10.732 -6.738 1.00 0.00 H new ATOM 711 N GLN A 48 11.995 5.123 -9.302 1.00 0.00 N ATOM 712 CA GLN A 48 12.402 3.728 -9.623 1.00 0.00 C ATOM 713 C GLN A 48 11.611 2.731 -8.757 1.00 0.00 C ATOM 714 O GLN A 48 10.411 2.843 -8.631 1.00 0.00 O ATOM 715 CB GLN A 48 13.924 3.576 -9.330 1.00 0.00 C ATOM 716 CG GLN A 48 14.490 2.426 -10.172 1.00 0.00 C ATOM 717 CD GLN A 48 15.990 2.288 -9.896 1.00 0.00 C ATOM 718 OE1 GLN A 48 16.405 2.016 -8.788 1.00 0.00 O ATOM 719 NE2 GLN A 48 16.834 2.470 -10.875 1.00 0.00 N ATOM 0 H GLN A 48 11.339 5.214 -8.526 1.00 0.00 H new ATOM 0 HA GLN A 48 12.196 3.519 -10.673 1.00 0.00 H new ATOM 0 HB2 GLN A 48 14.446 4.504 -9.564 1.00 0.00 H new ATOM 0 HB3 GLN A 48 14.084 3.379 -8.270 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.977 1.495 -9.930 1.00 0.00 H new ATOM 0 HG3 GLN A 48 14.319 2.617 -11.231 1.00 0.00 H new ATOM 0 HE21 GLN A 48 16.491 2.699 -11.808 1.00 0.00 H new ATOM 0 HE22 GLN A 48 17.836 2.383 -10.707 1.00 0.00 H new ATOM 728 N CYS A 49 12.314 1.784 -8.180 1.00 0.00 N ATOM 729 CA CYS A 49 11.651 0.761 -7.317 1.00 0.00 C ATOM 730 C CYS A 49 10.374 0.202 -7.951 1.00 0.00 C ATOM 731 O CYS A 49 9.971 0.601 -9.024 1.00 0.00 O ATOM 732 CB CYS A 49 11.300 1.408 -5.955 1.00 0.00 C ATOM 733 SG CYS A 49 10.458 3.015 -5.959 1.00 0.00 S ATOM 0 H CYS A 49 13.324 1.678 -8.272 1.00 0.00 H new ATOM 0 HA CYS A 49 12.345 -0.070 -7.191 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.674 0.706 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.226 1.519 -5.391 1.00 0.00 H new ATOM 738 N THR A 50 9.776 -0.737 -7.263 1.00 0.00 N ATOM 739 CA THR A 50 8.525 -1.363 -7.772 1.00 0.00 C ATOM 740 C THR A 50 7.927 -2.264 -6.697 1.00 0.00 C ATOM 741 O THR A 50 8.633 -3.036 -6.076 1.00 0.00 O ATOM 742 CB THR A 50 8.867 -2.218 -9.003 1.00 0.00 C ATOM 743 OG1 THR A 50 9.051 -1.301 -10.059 1.00 0.00 O ATOM 744 CG2 THR A 50 7.660 -3.066 -9.439 1.00 0.00 C ATOM 0 H THR A 50 10.104 -1.097 -6.367 1.00 0.00 H new ATOM 0 HA THR A 50 7.808 -0.586 -8.035 1.00 0.00 H new ATOM 0 HB THR A 50 9.721 -2.856 -8.778 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.901 -0.390 -9.731 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.930 -3.661 -10.312 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.368 -3.729 -8.624 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.826 -2.410 -9.690 1.00 0.00 H new ATOM 752 N ILE A 51 6.637 -2.159 -6.488 1.00 0.00 N ATOM 753 CA ILE A 51 5.997 -3.014 -5.446 1.00 0.00 C ATOM 754 C ILE A 51 5.665 -4.402 -5.980 1.00 0.00 C ATOM 755 O ILE A 51 5.835 -4.680 -7.149 1.00 0.00 O ATOM 756 CB ILE A 51 4.704 -2.322 -4.969 1.00 0.00 C ATOM 757 CG1 ILE A 51 4.185 -3.000 -3.678 1.00 0.00 C ATOM 758 CG2 ILE A 51 3.619 -2.431 -6.082 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.316 -2.018 -2.902 1.00 0.00 C ATOM 0 H ILE A 51 6.010 -1.528 -6.986 1.00 0.00 H new ATOM 0 HA ILE A 51 6.698 -3.138 -4.620 1.00 0.00 H new ATOM 0 HB ILE A 51 4.916 -1.273 -4.761 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.610 -3.891 -3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 51 5.024 -3.325 -3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.704 -1.943 -5.747 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.978 -1.945 -6.989 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.415 -3.481 -6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.950 -2.495 -1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.905 -1.140 -2.639 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.470 -1.715 -3.518 1.00 0.00 H new ATOM 771 N ASP A 52 5.183 -5.242 -5.101 1.00 0.00 N ATOM 772 CA ASP A 52 4.826 -6.625 -5.516 1.00 0.00 C ATOM 773 C ASP A 52 4.155 -7.375 -4.362 1.00 0.00 C ATOM 774 O ASP A 52 3.315 -6.831 -3.674 1.00 0.00 O ATOM 775 CB ASP A 52 6.120 -7.369 -5.908 1.00 0.00 C ATOM 776 CG ASP A 52 7.011 -7.526 -4.674 1.00 0.00 C ATOM 777 OD1 ASP A 52 7.336 -6.495 -4.106 1.00 0.00 O ATOM 778 OD2 ASP A 52 7.316 -8.666 -4.367 1.00 0.00 O ATOM 0 H ASP A 52 5.023 -5.028 -4.117 1.00 0.00 H new ATOM 0 HA ASP A 52 4.134 -6.580 -6.357 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.878 -8.348 -6.322 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.649 -6.816 -6.684 1.00 0.00 H new ATOM 783 N LYS A 53 4.542 -8.614 -4.171 1.00 0.00 N ATOM 784 CA LYS A 53 3.939 -9.415 -3.067 1.00 0.00 C ATOM 785 C LYS A 53 4.708 -9.216 -1.766 1.00 0.00 C ATOM 786 O LYS A 53 5.750 -9.809 -1.563 1.00 0.00 O ATOM 787 CB LYS A 53 4.012 -10.900 -3.458 1.00 0.00 C ATOM 788 CG LYS A 53 3.131 -11.715 -2.508 1.00 0.00 C ATOM 789 CD LYS A 53 3.455 -13.204 -2.674 1.00 0.00 C ATOM 790 CE LYS A 53 2.558 -14.022 -1.741 1.00 0.00 C ATOM 791 NZ LYS A 53 1.171 -14.090 -2.279 1.00 0.00 N ATOM 0 H LYS A 53 5.244 -9.099 -4.729 1.00 0.00 H new ATOM 0 HA LYS A 53 2.909 -9.094 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 53 3.679 -11.034 -4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.043 -11.251 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.304 -11.406 -1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.078 -11.533 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.298 -13.509 -3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 53 4.504 -13.388 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.961 -15.029 -1.630 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.548 -13.571 -0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.615 -14.769 -1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.729 -13.150 -2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.198 -14.398 -3.272 1.00 0.00 H new ATOM 805 N ASN A 54 4.181 -8.380 -0.902 1.00 0.00 N ATOM 806 CA ASN A 54 4.865 -8.124 0.398 1.00 0.00 C ATOM 807 C ASN A 54 3.836 -7.925 1.501 1.00 0.00 C ATOM 808 O ASN A 54 3.405 -8.872 2.129 1.00 0.00 O ATOM 809 CB ASN A 54 5.701 -6.841 0.263 1.00 0.00 C ATOM 810 CG ASN A 54 6.866 -7.095 -0.696 1.00 0.00 C ATOM 811 OD1 ASN A 54 7.598 -8.056 -0.561 1.00 0.00 O ATOM 812 ND2 ASN A 54 7.075 -6.258 -1.676 1.00 0.00 N ATOM 0 H ASN A 54 3.310 -7.868 -1.043 1.00 0.00 H new ATOM 0 HA ASN A 54 5.499 -8.975 0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.080 -6.026 -0.109 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.078 -6.535 1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.849 -6.413 -2.323 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.465 -5.450 -1.795 1.00 0.00 H new ATOM 819 N ARG A 55 3.456 -6.696 1.716 1.00 0.00 N ATOM 820 CA ARG A 55 2.460 -6.419 2.768 1.00 0.00 C ATOM 821 C ARG A 55 1.975 -4.985 2.685 1.00 0.00 C ATOM 822 O ARG A 55 1.003 -4.691 2.019 1.00 0.00 O ATOM 823 CB ARG A 55 3.119 -6.686 4.142 1.00 0.00 C ATOM 824 CG ARG A 55 2.050 -6.625 5.234 1.00 0.00 C ATOM 825 CD ARG A 55 2.727 -6.689 6.602 1.00 0.00 C ATOM 826 NE ARG A 55 3.592 -7.902 6.656 1.00 0.00 N ATOM 827 CZ ARG A 55 4.256 -8.169 7.747 1.00 0.00 C ATOM 828 NH1 ARG A 55 5.009 -7.241 8.270 1.00 0.00 N ATOM 829 NH2 ARG A 55 4.145 -9.355 8.278 1.00 0.00 N ATOM 0 H ARG A 55 3.795 -5.880 1.207 1.00 0.00 H new ATOM 0 HA ARG A 55 1.594 -7.068 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.602 -7.663 4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.896 -5.947 4.336 1.00 0.00 H new ATOM 0 HG2 ARG A 55 1.472 -5.705 5.143 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.350 -7.453 5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.324 -5.793 6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.977 -6.725 7.392 1.00 0.00 H new ATOM 0 HE ARG A 55 3.664 -8.518 5.846 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.071 -6.325 7.826 1.00 0.00 H new ATOM 0 HH12 ARG A 55 5.535 -7.432 9.123 1.00 0.00 H new ATOM 0 HH21 ARG A 55 3.547 -10.056 7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 55 4.657 -9.582 9.131 1.00 0.00 H new ATOM 843 N ARG A 56 2.659 -4.136 3.344 1.00 0.00 N ATOM 844 CA ARG A 56 2.274 -2.692 3.337 1.00 0.00 C ATOM 845 C ARG A 56 3.323 -1.843 4.058 1.00 0.00 C ATOM 846 O ARG A 56 2.995 -0.869 4.705 1.00 0.00 O ATOM 847 CB ARG A 56 0.909 -2.535 4.063 1.00 0.00 C ATOM 848 CG ARG A 56 1.087 -2.764 5.588 1.00 0.00 C ATOM 849 CD ARG A 56 -0.234 -3.263 6.194 1.00 0.00 C ATOM 850 NE ARG A 56 -0.588 -4.573 5.577 1.00 0.00 N ATOM 851 CZ ARG A 56 -1.541 -5.292 6.104 1.00 0.00 C ATOM 852 NH1 ARG A 56 -2.751 -4.804 6.149 1.00 0.00 N ATOM 853 NH2 ARG A 56 -1.253 -6.477 6.569 1.00 0.00 N ATOM 0 H ARG A 56 3.483 -4.361 3.901 1.00 0.00 H new ATOM 0 HA ARG A 56 2.203 -2.352 2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.504 -1.539 3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.190 -3.249 3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.878 -3.492 5.766 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.393 -1.836 6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.136 -3.370 7.274 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -1.027 -2.537 6.017 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.090 -4.904 4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.940 -3.874 5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.507 -5.353 6.558 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -0.296 -6.827 6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.985 -7.053 6.985 1.00 0.00 H new ATOM 867 N LYS A 57 4.577 -2.219 3.922 1.00 0.00 N ATOM 868 CA LYS A 57 5.665 -1.440 4.597 1.00 0.00 C ATOM 869 C LYS A 57 6.900 -1.330 3.703 1.00 0.00 C ATOM 870 O LYS A 57 7.969 -1.789 4.055 1.00 0.00 O ATOM 871 CB LYS A 57 6.050 -2.180 5.895 1.00 0.00 C ATOM 872 CG LYS A 57 6.767 -1.206 6.836 1.00 0.00 C ATOM 873 CD LYS A 57 7.062 -1.911 8.165 1.00 0.00 C ATOM 874 CE LYS A 57 7.413 -0.862 9.226 1.00 0.00 C ATOM 875 NZ LYS A 57 8.200 0.248 8.621 1.00 0.00 N ATOM 0 H LYS A 57 4.890 -3.023 3.378 1.00 0.00 H new ATOM 0 HA LYS A 57 5.305 -0.433 4.808 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.159 -2.581 6.377 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.697 -3.027 5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.695 -0.859 6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.148 -0.326 7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.196 -2.491 8.483 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.888 -2.612 8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.500 -0.467 9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.985 -1.326 10.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.684 0.780 9.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.905 -0.144 7.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.561 0.884 8.103 1.00 0.00 H new ATOM 889 N SER A 58 6.725 -0.721 2.563 1.00 0.00 N ATOM 890 CA SER A 58 7.870 -0.565 1.630 1.00 0.00 C ATOM 891 C SER A 58 7.549 0.484 0.571 1.00 0.00 C ATOM 892 O SER A 58 7.729 1.666 0.789 1.00 0.00 O ATOM 893 CB SER A 58 8.120 -1.916 0.937 1.00 0.00 C ATOM 894 OG SER A 58 8.731 -2.713 1.941 1.00 0.00 O ATOM 0 H SER A 58 5.841 -0.327 2.240 1.00 0.00 H new ATOM 0 HA SER A 58 8.752 -0.247 2.186 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.189 -2.362 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 58 8.768 -1.804 0.068 1.00 0.00 H new ATOM 0 HG SER A 58 8.909 -2.163 2.732 1.00 0.00 H new ATOM 900 N CYS A 59 7.078 0.032 -0.563 1.00 0.00 N ATOM 901 CA CYS A 59 6.732 0.980 -1.657 1.00 0.00 C ATOM 902 C CYS A 59 5.275 1.400 -1.470 1.00 0.00 C ATOM 903 O CYS A 59 4.432 1.224 -2.328 1.00 0.00 O ATOM 904 CB CYS A 59 6.950 0.227 -3.010 1.00 0.00 C ATOM 905 SG CYS A 59 8.386 0.699 -4.006 1.00 0.00 S ATOM 0 H CYS A 59 6.919 -0.953 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 59 7.351 1.877 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.026 -0.839 -2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.057 0.365 -3.620 1.00 0.00 H new ATOM 910 N GLN A 60 5.031 1.953 -0.329 1.00 0.00 N ATOM 911 CA GLN A 60 3.675 2.407 0.009 1.00 0.00 C ATOM 912 C GLN A 60 3.191 3.572 -0.862 1.00 0.00 C ATOM 913 O GLN A 60 2.066 3.564 -1.308 1.00 0.00 O ATOM 914 CB GLN A 60 3.701 2.851 1.472 1.00 0.00 C ATOM 915 CG GLN A 60 3.763 1.613 2.375 1.00 0.00 C ATOM 916 CD GLN A 60 4.193 2.032 3.783 1.00 0.00 C ATOM 917 OE1 GLN A 60 5.340 1.894 4.161 1.00 0.00 O ATOM 918 NE2 GLN A 60 3.306 2.545 4.590 1.00 0.00 N ATOM 0 H GLN A 60 5.730 2.112 0.397 1.00 0.00 H new ATOM 0 HA GLN A 60 2.982 1.584 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.563 3.492 1.654 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.812 3.439 1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.789 1.126 2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.468 0.888 1.968 1.00 0.00 H new ATOM 0 HE21 GLN A 60 2.342 2.664 4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 60 3.577 2.828 5.532 1.00 0.00 H new ATOM 927 N ALA A 61 4.032 4.543 -1.119 1.00 0.00 N ATOM 928 CA ALA A 61 3.535 5.684 -1.970 1.00 0.00 C ATOM 929 C ALA A 61 3.415 5.257 -3.416 1.00 0.00 C ATOM 930 O ALA A 61 2.697 5.866 -4.184 1.00 0.00 O ATOM 931 CB ALA A 61 4.462 6.927 -1.835 1.00 0.00 C ATOM 0 H ALA A 61 4.998 4.603 -0.797 1.00 0.00 H new ATOM 0 HA ALA A 61 2.544 5.966 -1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.080 7.735 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.486 7.252 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.470 6.666 -2.156 1.00 0.00 H new ATOM 937 N CYS A 62 4.113 4.216 -3.775 1.00 0.00 N ATOM 938 CA CYS A 62 4.028 3.748 -5.172 1.00 0.00 C ATOM 939 C CYS A 62 2.754 2.947 -5.282 1.00 0.00 C ATOM 940 O CYS A 62 2.101 2.939 -6.303 1.00 0.00 O ATOM 941 CB CYS A 62 5.241 2.841 -5.474 1.00 0.00 C ATOM 942 SG CYS A 62 6.795 3.636 -5.940 1.00 0.00 S ATOM 0 H CYS A 62 4.730 3.679 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 62 4.029 4.580 -5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.430 2.230 -4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.959 2.161 -6.278 1.00 0.00 H new ATOM 947 N ARG A 63 2.427 2.270 -4.204 1.00 0.00 N ATOM 948 CA ARG A 63 1.204 1.465 -4.208 1.00 0.00 C ATOM 949 C ARG A 63 0.047 2.395 -4.465 1.00 0.00 C ATOM 950 O ARG A 63 -0.794 2.135 -5.294 1.00 0.00 O ATOM 951 CB ARG A 63 1.031 0.814 -2.822 1.00 0.00 C ATOM 952 CG ARG A 63 -0.063 -0.257 -2.900 1.00 0.00 C ATOM 953 CD ARG A 63 -0.357 -0.788 -1.490 1.00 0.00 C ATOM 954 NE ARG A 63 0.769 -1.694 -1.064 1.00 0.00 N ATOM 955 CZ ARG A 63 0.567 -2.990 -0.943 1.00 0.00 C ATOM 956 NH1 ARG A 63 -0.398 -3.549 -1.621 1.00 0.00 N ATOM 957 NH2 ARG A 63 1.345 -3.675 -0.151 1.00 0.00 N ATOM 0 H ARG A 63 2.963 2.252 -3.336 1.00 0.00 H new ATOM 0 HA ARG A 63 1.251 0.688 -4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 63 1.971 0.368 -2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.765 1.570 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.968 0.163 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.257 -1.073 -3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.460 0.041 -0.789 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.302 -1.332 -1.481 1.00 0.00 H new ATOM 0 HE ARG A 63 1.690 -1.303 -0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.984 -2.983 -2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.566 -4.552 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.093 -3.206 0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.206 -4.680 -0.043 1.00 0.00 H new ATOM 971 N LEU A 64 0.024 3.476 -3.722 1.00 0.00 N ATOM 972 CA LEU A 64 -1.062 4.452 -3.901 1.00 0.00 C ATOM 973 C LEU A 64 -1.079 4.905 -5.335 1.00 0.00 C ATOM 974 O LEU A 64 -2.017 4.662 -6.065 1.00 0.00 O ATOM 975 CB LEU A 64 -0.770 5.698 -3.022 1.00 0.00 C ATOM 976 CG LEU A 64 -1.868 6.797 -3.236 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.220 6.356 -2.530 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.335 8.139 -2.641 1.00 0.00 C ATOM 0 H LEU A 64 0.712 3.711 -3.007 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.012 3.995 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.738 5.409 -1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.211 6.103 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.078 6.929 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.978 7.124 -2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.565 5.416 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.047 6.225 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.083 8.920 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.135 8.011 -1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.415 8.424 -3.152 1.00 0.00 H new ATOM 990 N ARG A 65 -0.016 5.577 -5.714 1.00 0.00 N ATOM 991 CA ARG A 65 0.082 6.075 -7.099 1.00 0.00 C ATOM 992 C ARG A 65 -0.350 5.016 -8.059 1.00 0.00 C ATOM 993 O ARG A 65 -1.049 5.291 -9.015 1.00 0.00 O ATOM 994 CB ARG A 65 1.558 6.471 -7.375 1.00 0.00 C ATOM 995 CG ARG A 65 1.756 6.795 -8.893 1.00 0.00 C ATOM 996 CD ARG A 65 2.344 5.574 -9.627 1.00 0.00 C ATOM 997 NE ARG A 65 1.973 5.653 -11.069 1.00 0.00 N ATOM 998 CZ ARG A 65 2.640 4.948 -11.944 1.00 0.00 C ATOM 999 NH1 ARG A 65 3.781 5.403 -12.384 1.00 0.00 N ATOM 1000 NH2 ARG A 65 2.142 3.812 -12.349 1.00 0.00 N ATOM 0 H ARG A 65 0.780 5.795 -5.115 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.568 6.940 -7.228 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.828 7.338 -6.772 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.222 5.658 -7.080 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.801 7.072 -9.340 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.421 7.651 -9.006 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.428 5.554 -9.517 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.963 4.651 -9.190 1.00 0.00 H new ATOM 0 HE ARG A 65 1.205 6.253 -11.370 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.139 6.296 -12.045 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.315 4.866 -13.067 1.00 0.00 H new ATOM 0 HH21 ARG A 65 1.247 3.488 -11.983 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.648 3.248 -13.032 1.00 0.00 H new ATOM 1014 N LYS A 66 0.059 3.815 -7.810 1.00 0.00 N ATOM 1015 CA LYS A 66 -0.346 2.763 -8.717 1.00 0.00 C ATOM 1016 C LYS A 66 -1.840 2.629 -8.606 1.00 0.00 C ATOM 1017 O LYS A 66 -2.527 2.559 -9.593 1.00 0.00 O ATOM 1018 CB LYS A 66 0.323 1.438 -8.301 1.00 0.00 C ATOM 1019 CG LYS A 66 1.788 1.409 -8.799 1.00 0.00 C ATOM 1020 CD LYS A 66 1.837 0.955 -10.274 1.00 0.00 C ATOM 1021 CE LYS A 66 3.294 0.698 -10.679 1.00 0.00 C ATOM 1022 NZ LYS A 66 3.749 -0.629 -10.177 1.00 0.00 N ATOM 0 H LYS A 66 0.647 3.533 -7.026 1.00 0.00 H new ATOM 0 HA LYS A 66 -0.051 2.997 -9.740 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.296 1.332 -7.217 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.229 0.595 -8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.234 2.399 -8.700 1.00 0.00 H new ATOM 0 HG3 LYS A 66 2.377 0.731 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 66 1.246 0.049 -10.407 1.00 0.00 H new ATOM 0 HD3 LYS A 66 1.399 1.719 -10.916 1.00 0.00 H new ATOM 0 HE2 LYS A 66 3.388 0.734 -11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.933 1.484 -10.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 4.700 -0.832 -10.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 3.775 -0.617 -9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 3.090 -1.366 -10.498 1.00 0.00 H new ATOM 1036 N CYS A 67 -2.327 2.666 -7.384 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.777 2.541 -7.185 1.00 0.00 C ATOM 1038 C CYS A 67 -4.501 3.554 -8.022 1.00 0.00 C ATOM 1039 O CYS A 67 -5.496 3.259 -8.625 1.00 0.00 O ATOM 1040 CB CYS A 67 -4.098 2.732 -5.694 1.00 0.00 C ATOM 1041 SG CYS A 67 -5.155 1.480 -4.951 1.00 0.00 S ATOM 0 H CYS A 67 -1.774 2.777 -6.534 1.00 0.00 H new ATOM 0 HA CYS A 67 -4.108 1.550 -7.495 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.159 2.762 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.574 3.704 -5.566 1.00 0.00 H new ATOM 0 HG CYS A 67 -6.031 2.053 -4.181 1.00 0.00 H new ATOM 1047 N TYR A 68 -4.025 4.745 -8.028 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.733 5.738 -8.856 1.00 0.00 C ATOM 1049 C TYR A 68 -4.522 5.356 -10.303 1.00 0.00 C ATOM 1050 O TYR A 68 -5.337 5.650 -11.155 1.00 0.00 O ATOM 1051 CB TYR A 68 -4.144 7.145 -8.604 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.399 7.629 -7.140 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -5.652 7.508 -6.529 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.384 8.268 -6.433 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -5.864 8.015 -5.264 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -3.616 8.777 -5.176 1.00 0.00 C ATOM 1057 CZ TYR A 68 -4.846 8.653 -4.586 1.00 0.00 C ATOM 1058 OH TYR A 68 -5.050 9.143 -3.335 1.00 0.00 O ATOM 0 H TYR A 68 -3.206 5.073 -7.517 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.795 5.755 -8.609 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -3.072 7.130 -8.800 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.586 7.854 -9.303 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.458 7.014 -7.051 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.404 8.365 -6.876 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.834 7.912 -4.801 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.819 9.280 -4.648 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.187 9.358 -2.923 1.00 0.00 H new ATOM 1068 N GLU A 69 -3.419 4.699 -10.558 1.00 0.00 N ATOM 1069 CA GLU A 69 -3.133 4.280 -11.945 1.00 0.00 C ATOM 1070 C GLU A 69 -4.061 3.153 -12.318 1.00 0.00 C ATOM 1071 O GLU A 69 -4.407 2.961 -13.466 1.00 0.00 O ATOM 1072 CB GLU A 69 -1.667 3.801 -12.024 1.00 0.00 C ATOM 1073 CG GLU A 69 -1.151 3.964 -13.457 1.00 0.00 C ATOM 1074 CD GLU A 69 -1.003 5.453 -13.775 1.00 0.00 C ATOM 1075 OE1 GLU A 69 -0.100 6.041 -13.203 1.00 0.00 O ATOM 1076 OE2 GLU A 69 -1.802 5.919 -14.571 1.00 0.00 O ATOM 0 H GLU A 69 -2.715 4.441 -9.866 1.00 0.00 H new ATOM 0 HA GLU A 69 -3.283 5.112 -12.633 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -1.048 4.377 -11.336 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.598 2.757 -11.718 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.192 3.459 -13.570 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.841 3.497 -14.160 1.00 0.00 H new ATOM 1083 N VAL A 70 -4.437 2.436 -11.326 1.00 0.00 N ATOM 1084 CA VAL A 70 -5.360 1.288 -11.547 1.00 0.00 C ATOM 1085 C VAL A 70 -6.658 1.819 -12.080 1.00 0.00 C ATOM 1086 O VAL A 70 -7.483 1.091 -12.597 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.664 0.590 -10.182 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.708 -0.487 -10.365 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.429 -0.069 -9.608 1.00 0.00 C ATOM 0 H VAL A 70 -4.151 2.584 -10.358 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.902 0.583 -12.240 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.017 1.365 -9.502 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.910 -0.965 -9.406 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.626 -0.042 -10.749 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.342 -1.232 -11.072 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.678 -0.544 -8.659 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.061 -0.822 -10.305 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.657 0.683 -9.446 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.802 3.092 -11.960 1.00 0.00 N ATOM 1100 CA GLY A 71 -8.046 3.734 -12.444 1.00 0.00 C ATOM 1101 C GLY A 71 -9.169 3.243 -11.555 1.00 0.00 C ATOM 1102 O GLY A 71 -10.217 2.840 -12.021 1.00 0.00 O ATOM 0 H GLY A 71 -6.115 3.723 -11.548 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.963 4.820 -12.398 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.235 3.473 -13.485 1.00 0.00 H new ATOM 1106 N MET A 72 -8.917 3.295 -10.270 1.00 0.00 N ATOM 1107 CA MET A 72 -9.942 2.834 -9.290 1.00 0.00 C ATOM 1108 C MET A 72 -10.785 3.967 -8.769 1.00 0.00 C ATOM 1109 O MET A 72 -11.919 4.163 -9.151 1.00 0.00 O ATOM 1110 CB MET A 72 -9.170 2.252 -8.054 1.00 0.00 C ATOM 1111 CG MET A 72 -8.934 0.763 -8.222 1.00 0.00 C ATOM 1112 SD MET A 72 -9.650 -0.276 -6.923 1.00 0.00 S ATOM 1113 CE MET A 72 -8.265 -0.183 -5.841 1.00 0.00 C ATOM 0 H MET A 72 -8.047 3.636 -9.861 1.00 0.00 H new ATOM 0 HA MET A 72 -10.589 2.112 -9.788 1.00 0.00 H new ATOM 0 HB2 MET A 72 -8.216 2.766 -7.940 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.741 2.434 -7.144 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.344 0.451 -9.183 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.860 0.583 -8.260 1.00 0.00 H new ATOM 0 HE1 MET A 72 -8.468 -0.762 -4.940 1.00 0.00 H new ATOM 0 HE2 MET A 72 -7.385 -0.587 -6.341 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.083 0.857 -5.571 1.00 0.00 H new ATOM 1123 N MET A 73 -10.169 4.657 -7.882 1.00 0.00 N ATOM 1124 CA MET A 73 -10.784 5.814 -7.216 1.00 0.00 C ATOM 1125 C MET A 73 -11.859 5.305 -6.306 1.00 0.00 C ATOM 1126 O MET A 73 -12.769 4.626 -6.740 1.00 0.00 O ATOM 1127 CB MET A 73 -11.385 6.800 -8.228 1.00 0.00 C ATOM 1128 CG MET A 73 -10.334 7.152 -9.291 1.00 0.00 C ATOM 1129 SD MET A 73 -10.868 8.191 -10.675 1.00 0.00 S ATOM 1130 CE MET A 73 -11.497 9.575 -9.693 1.00 0.00 C ATOM 0 H MET A 73 -9.217 4.458 -7.574 1.00 0.00 H new ATOM 0 HA MET A 73 -10.018 6.351 -6.657 1.00 0.00 H new ATOM 0 HB2 MET A 73 -12.263 6.361 -8.702 1.00 0.00 H new ATOM 0 HB3 MET A 73 -11.717 7.704 -7.717 1.00 0.00 H new ATOM 0 HG2 MET A 73 -9.505 7.654 -8.792 1.00 0.00 H new ATOM 0 HG3 MET A 73 -9.943 6.220 -9.700 1.00 0.00 H new ATOM 0 HE1 MET A 73 -11.618 10.450 -10.332 1.00 0.00 H new ATOM 0 HE2 MET A 73 -12.461 9.306 -9.261 1.00 0.00 H new ATOM 0 HE3 MET A 73 -10.792 9.804 -8.894 1.00 0.00 H new ATOM 1140 N LYS A 74 -11.724 5.620 -5.049 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.729 5.164 -4.054 1.00 0.00 C ATOM 1142 C LYS A 74 -14.150 5.158 -4.643 1.00 0.00 C ATOM 1143 O LYS A 74 -14.994 4.388 -4.235 1.00 0.00 O ATOM 1144 CB LYS A 74 -12.691 6.121 -2.829 1.00 0.00 C ATOM 1145 CG LYS A 74 -13.916 5.864 -1.882 1.00 0.00 C ATOM 1146 CD LYS A 74 -15.008 6.926 -2.121 1.00 0.00 C ATOM 1147 CE LYS A 74 -16.126 6.737 -1.092 1.00 0.00 C ATOM 1148 NZ LYS A 74 -17.044 7.911 -1.096 1.00 0.00 N ATOM 0 H LYS A 74 -10.958 6.175 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.481 4.144 -3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.762 5.976 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -12.700 7.156 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -14.321 4.868 -2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -13.593 5.893 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -14.584 7.927 -2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -15.407 6.834 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -16.686 5.829 -1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -15.696 6.608 -0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -17.796 7.766 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -16.509 8.771 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -17.468 8.017 -2.040 1.00 0.00 H new ATOM 1162 N GLY A 75 -14.378 6.020 -5.596 1.00 0.00 N ATOM 1163 CA GLY A 75 -15.728 6.080 -6.222 1.00 0.00 C ATOM 1164 C GLY A 75 -15.865 7.345 -7.072 1.00 0.00 C ATOM 1165 O GLY A 75 -16.767 8.107 -6.767 1.00 0.00 O ATOM 1166 OXT GLY A 75 -15.059 7.477 -7.978 1.00 0.00 O ATOM 0 H GLY A 75 -13.694 6.680 -5.965 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.888 5.198 -6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.496 6.069 -5.448 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -2.946 -5.703 -4.040 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.560 2.901 -4.658 1.00 0.00 ZN