USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 NoAdj-H: A 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 29 SER OG : rot -50:sc= 1.69 USER MOD Set 1.2: A 30 ASN : amide:sc= -0.0629 X(o=1.6,f=1.2) USER MOD Set 2.1: A 10 ASN : amide:sc= -3.28! C(o=-3.1!,f=-2.8!) USER MOD Set 2.2: A 39 TYR OH : rot -152:sc= 0.145 USER MOD Single : A 1 LEU N :NH3+ -145:sc= -0.376 (180deg=-1.79!) USER MOD Single : A 2 GLN : amide:sc= -0.0146 K(o=-0.015,f=-1.7!) USER MOD Single : A 3 MET CE :methyl -169:sc= 0 (180deg=-0.0477) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 67:sc= -0.0539 USER MOD Single : A 9 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.14) USER MOD Single : A 12 TYR OH : rot 110:sc= -0.613 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -15:sc= 0.489 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.17 K(o=-1.2,f=0.36) USER MOD Single : A 41 ASN : amide:sc= -7.73! C(o=-7.7!,f=-3.1!) USER MOD Single : A 43 SER OG : rot 120:sc= -0.195 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 46 ASN : amide:sc= -4.63 K(o=-4.6,f=-2.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -118:sc= -1.27 (180deg=-4.77!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.210 -3.760 18.024 1.00 0.00 N ATOM 2 CA LEU A 1 -2.424 -2.902 18.006 1.00 0.00 C ATOM 3 C LEU A 1 -3.100 -2.940 16.638 1.00 0.00 C ATOM 4 O LEU A 1 -4.182 -3.507 16.482 1.00 0.00 O ATOM 5 CB LEU A 1 -2.020 -1.467 18.361 1.00 0.00 C ATOM 6 CG LEU A 1 -1.103 -1.330 19.582 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.031 -0.357 19.294 1.00 0.00 C ATOM 8 CD2 LEU A 1 -1.897 -0.880 20.802 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.109 -4.199 18.961 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.299 -4.503 17.302 1.00 0.00 H new ATOM 0 H3 LEU A 1 -0.371 -3.179 17.821 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.139 -3.277 18.738 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.520 -1.024 17.500 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.925 -0.885 18.539 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.671 -2.307 19.796 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.671 -0.273 20.173 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.618 -0.722 18.451 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.382 0.622 19.052 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.228 -0.789 21.658 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.360 0.086 20.599 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.671 -1.614 21.023 1.00 0.00 H new ATOM 22 N GLN A 2 -2.451 -2.336 15.646 1.00 0.00 N ATOM 23 CA GLN A 2 -2.981 -2.304 14.287 1.00 0.00 C ATOM 24 C GLN A 2 -1.844 -2.327 13.270 1.00 0.00 C ATOM 25 O GLN A 2 -0.901 -1.543 13.369 1.00 0.00 O ATOM 26 CB GLN A 2 -3.845 -1.058 14.077 1.00 0.00 C ATOM 27 CG GLN A 2 -5.161 -1.092 14.839 1.00 0.00 C ATOM 28 CD GLN A 2 -6.244 -1.858 14.104 1.00 0.00 C ATOM 29 OE1 GLN A 2 -6.047 -2.304 12.972 1.00 0.00 O ATOM 30 NE2 GLN A 2 -7.397 -2.013 14.743 1.00 0.00 N ATOM 0 H GLN A 2 -1.555 -1.861 15.759 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.601 -3.189 14.142 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.280 -0.178 14.385 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.054 -0.946 13.013 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.999 -1.548 15.816 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.500 -0.071 15.016 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.517 -1.627 15.680 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.163 -2.518 14.297 1.00 0.00 H new ATOM 39 N MET A 3 -1.937 -3.244 12.304 1.00 0.00 N ATOM 40 CA MET A 3 -0.908 -3.394 11.257 1.00 0.00 C ATOM 41 C MET A 3 0.293 -4.182 11.767 1.00 0.00 C ATOM 42 O MET A 3 1.160 -4.576 10.987 1.00 0.00 O ATOM 43 CB MET A 3 -0.455 -2.025 10.718 1.00 0.00 C ATOM 44 CG MET A 3 0.686 -2.088 9.701 1.00 0.00 C ATOM 45 SD MET A 3 2.308 -1.935 10.476 1.00 0.00 S ATOM 46 CE MET A 3 2.365 -0.172 10.786 1.00 0.00 C ATOM 0 H MET A 3 -2.715 -3.899 12.220 1.00 0.00 H new ATOM 0 HA MET A 3 -1.362 -3.953 10.439 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.309 -1.530 10.256 1.00 0.00 H new ATOM 0 HB3 MET A 3 -0.142 -1.404 11.557 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.633 -3.032 9.158 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.560 -1.291 8.968 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.375 0.113 11.081 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.086 0.366 9.880 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.669 0.079 11.586 1.00 0.00 H new ATOM 56 N ALA A 4 0.335 -4.422 13.070 1.00 0.00 N ATOM 57 CA ALA A 4 1.425 -5.176 13.671 1.00 0.00 C ATOM 58 C ALA A 4 0.885 -6.360 14.462 1.00 0.00 C ATOM 59 O ALA A 4 0.680 -6.271 15.673 1.00 0.00 O ATOM 60 CB ALA A 4 2.255 -4.269 14.561 1.00 0.00 C ATOM 0 H ALA A 4 -0.374 -4.105 13.731 1.00 0.00 H new ATOM 0 HA ALA A 4 2.063 -5.564 12.877 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.068 -4.842 15.007 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.668 -3.454 13.966 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.625 -3.859 15.350 1.00 0.00 H new ATOM 66 N GLY A 5 0.655 -7.472 13.770 1.00 0.00 N ATOM 67 CA GLY A 5 0.137 -8.658 14.424 1.00 0.00 C ATOM 68 C GLY A 5 -0.146 -9.791 13.453 1.00 0.00 C ATOM 69 O GLY A 5 -0.113 -10.960 13.836 1.00 0.00 O ATOM 0 H GLY A 5 0.818 -7.572 12.768 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.854 -8.997 15.172 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.780 -8.403 14.955 1.00 0.00 H new ATOM 73 N GLN A 6 -0.418 -9.453 12.191 1.00 0.00 N ATOM 74 CA GLN A 6 -0.698 -10.461 11.180 1.00 0.00 C ATOM 75 C GLN A 6 -1.101 -9.815 9.863 1.00 0.00 C ATOM 76 O GLN A 6 -2.258 -9.875 9.445 1.00 0.00 O ATOM 77 CB GLN A 6 -1.784 -11.429 11.660 1.00 0.00 C ATOM 78 CG GLN A 6 -1.318 -12.875 11.735 1.00 0.00 C ATOM 79 CD GLN A 6 -1.759 -13.694 10.538 1.00 0.00 C ATOM 80 OE1 GLN A 6 -1.249 -13.520 9.431 1.00 0.00 O ATOM 81 NE2 GLN A 6 -2.714 -14.592 10.753 1.00 0.00 N ATOM 0 H GLN A 6 -0.449 -8.492 11.851 1.00 0.00 H new ATOM 0 HA GLN A 6 0.217 -11.030 11.013 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.129 -11.115 12.645 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.639 -11.366 10.987 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.231 -12.899 11.806 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.707 -13.331 12.645 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.109 -14.703 11.687 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.052 -15.171 9.984 1.00 0.00 H new ATOM 90 N CYS A 7 -0.123 -9.206 9.216 1.00 0.00 N ATOM 91 CA CYS A 7 -0.339 -8.549 7.931 1.00 0.00 C ATOM 92 C CYS A 7 0.627 -9.077 6.884 1.00 0.00 C ATOM 93 O CYS A 7 1.798 -9.323 7.176 1.00 0.00 O ATOM 94 CB CYS A 7 -0.163 -7.032 8.050 1.00 0.00 C ATOM 95 SG CYS A 7 -1.586 -6.154 8.779 1.00 0.00 S ATOM 0 H CYS A 7 0.836 -9.151 9.559 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.362 -8.768 7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.721 -6.829 8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.029 -6.623 7.058 1.00 0.00 H new ATOM 100 N SER A 8 0.141 -9.227 5.659 1.00 0.00 N ATOM 101 CA SER A 8 0.983 -9.695 4.572 1.00 0.00 C ATOM 102 C SER A 8 2.090 -8.689 4.328 1.00 0.00 C ATOM 103 O SER A 8 2.002 -7.539 4.754 1.00 0.00 O ATOM 104 CB SER A 8 0.164 -9.900 3.296 1.00 0.00 C ATOM 105 OG SER A 8 -1.168 -10.271 3.600 1.00 0.00 O ATOM 0 H SER A 8 -0.825 -9.032 5.397 1.00 0.00 H new ATOM 0 HA SER A 8 1.417 -10.656 4.850 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.164 -8.982 2.709 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.629 -10.671 2.682 1.00 0.00 H new ATOM 0 HG SER A 8 -1.626 -9.521 4.033 1.00 0.00 H new ATOM 111 N GLN A 9 3.136 -9.125 3.660 1.00 0.00 N ATOM 112 CA GLN A 9 4.265 -8.256 3.381 1.00 0.00 C ATOM 113 C GLN A 9 3.813 -6.924 2.805 1.00 0.00 C ATOM 114 O GLN A 9 2.907 -6.861 1.974 1.00 0.00 O ATOM 115 CB GLN A 9 5.256 -8.938 2.439 1.00 0.00 C ATOM 116 CG GLN A 9 4.645 -9.355 1.110 1.00 0.00 C ATOM 117 CD GLN A 9 4.301 -10.831 1.067 1.00 0.00 C ATOM 118 OE1 GLN A 9 5.177 -11.688 1.173 1.00 0.00 O ATOM 119 NE2 GLN A 9 3.018 -11.135 0.908 1.00 0.00 N ATOM 0 H GLN A 9 3.231 -10.074 3.299 1.00 0.00 H new ATOM 0 HA GLN A 9 4.768 -8.057 4.328 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.089 -8.261 2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.667 -9.819 2.933 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.744 -8.770 0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.342 -9.124 0.305 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.324 -10.392 0.824 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.726 -12.112 0.870 1.00 0.00 H new ATOM 128 N ASN A 10 4.453 -5.861 3.279 1.00 0.00 N ATOM 129 CA ASN A 10 4.146 -4.500 2.853 1.00 0.00 C ATOM 130 C ASN A 10 2.647 -4.249 2.825 1.00 0.00 C ATOM 131 O ASN A 10 2.157 -3.451 2.026 1.00 0.00 O ATOM 132 CB ASN A 10 4.761 -4.195 1.471 1.00 0.00 C ATOM 133 CG ASN A 10 4.378 -5.225 0.421 1.00 0.00 C ATOM 134 OD1 ASN A 10 5.214 -6.011 -0.022 1.00 0.00 O ATOM 135 ND2 ASN A 10 3.109 -5.229 0.015 1.00 0.00 N ATOM 0 H ASN A 10 5.201 -5.918 3.971 1.00 0.00 H new ATOM 0 HA ASN A 10 4.591 -3.828 3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.435 -3.208 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.847 -4.159 1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.801 -5.901 -0.688 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.446 -4.560 0.407 1.00 0.00 H new ATOM 142 N GLU A 11 1.921 -4.915 3.714 1.00 0.00 N ATOM 143 CA GLU A 11 0.478 -4.718 3.781 1.00 0.00 C ATOM 144 C GLU A 11 0.123 -3.793 4.925 1.00 0.00 C ATOM 145 O GLU A 11 0.811 -3.763 5.945 1.00 0.00 O ATOM 146 CB GLU A 11 -0.268 -6.049 3.887 1.00 0.00 C ATOM 147 CG GLU A 11 -1.382 -6.193 2.861 1.00 0.00 C ATOM 148 CD GLU A 11 -1.884 -7.619 2.735 1.00 0.00 C ATOM 149 OE1 GLU A 11 -2.430 -8.146 3.726 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.730 -8.207 1.644 1.00 0.00 O ATOM 0 H GLU A 11 2.297 -5.583 4.386 1.00 0.00 H new ATOM 0 HA GLU A 11 0.159 -4.248 2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.441 -6.867 3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.690 -6.144 4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.212 -5.544 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.022 -5.852 1.890 1.00 0.00 H new ATOM 157 N TYR A 12 -0.945 -3.014 4.749 1.00 0.00 N ATOM 158 CA TYR A 12 -1.349 -2.070 5.794 1.00 0.00 C ATOM 159 C TYR A 12 -2.751 -2.356 6.306 1.00 0.00 C ATOM 160 O TYR A 12 -3.724 -2.354 5.555 1.00 0.00 O ATOM 161 CB TYR A 12 -1.224 -0.619 5.316 1.00 0.00 C ATOM 162 CG TYR A 12 -2.291 -0.170 4.343 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.493 0.356 4.796 1.00 0.00 C ATOM 164 CD2 TYR A 12 -2.086 -0.253 2.974 1.00 0.00 C ATOM 165 CE1 TYR A 12 -4.462 0.784 3.911 1.00 0.00 C ATOM 166 CE2 TYR A 12 -3.050 0.171 2.082 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.236 0.690 2.554 1.00 0.00 C ATOM 168 OH TYR A 12 -5.198 1.117 1.665 1.00 0.00 O ATOM 0 H TYR A 12 -1.533 -3.015 3.916 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.663 -2.209 6.630 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.248 0.037 6.186 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.249 -0.490 4.847 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.673 0.432 5.858 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.157 -0.656 2.600 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.392 1.190 4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.876 0.096 1.019 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.890 1.932 1.217 1.00 0.00 H new ATOM 178 N PHE A 13 -2.821 -2.608 7.608 1.00 0.00 N ATOM 179 CA PHE A 13 -4.071 -2.917 8.293 1.00 0.00 C ATOM 180 C PHE A 13 -4.936 -1.670 8.458 1.00 0.00 C ATOM 181 O PHE A 13 -4.849 -0.981 9.474 1.00 0.00 O ATOM 182 CB PHE A 13 -3.739 -3.490 9.674 1.00 0.00 C ATOM 183 CG PHE A 13 -4.702 -4.522 10.187 1.00 0.00 C ATOM 184 CD1 PHE A 13 -6.048 -4.464 9.873 1.00 0.00 C ATOM 185 CD2 PHE A 13 -4.250 -5.552 10.999 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.927 -5.413 10.357 1.00 0.00 C ATOM 187 CE2 PHE A 13 -5.124 -6.502 11.486 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.464 -6.432 11.165 1.00 0.00 C ATOM 0 H PHE A 13 -2.007 -2.604 8.222 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.630 -3.639 7.698 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.743 -3.932 9.636 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.696 -2.669 10.390 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.416 -3.668 9.242 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.202 -5.611 11.253 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.975 -5.358 10.104 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.760 -7.299 12.117 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.150 -7.174 11.546 1.00 0.00 H new ATOM 198 N ASP A 14 -5.785 -1.390 7.475 1.00 0.00 N ATOM 199 CA ASP A 14 -6.664 -0.230 7.557 1.00 0.00 C ATOM 200 C ASP A 14 -7.679 -0.431 8.668 1.00 0.00 C ATOM 201 O ASP A 14 -8.678 -1.118 8.487 1.00 0.00 O ATOM 202 CB ASP A 14 -7.383 0.001 6.225 1.00 0.00 C ATOM 203 CG ASP A 14 -7.454 1.470 5.857 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.480 2.312 6.779 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.489 1.779 4.647 1.00 0.00 O ATOM 0 H ASP A 14 -5.883 -1.942 6.623 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.059 0.649 7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.865 -0.544 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.393 -0.406 6.284 1.00 0.00 H new ATOM 210 N SER A 15 -7.418 0.170 9.824 1.00 0.00 N ATOM 211 CA SER A 15 -8.316 0.046 10.964 1.00 0.00 C ATOM 212 C SER A 15 -9.755 0.344 10.558 1.00 0.00 C ATOM 213 O SER A 15 -10.699 -0.112 11.204 1.00 0.00 O ATOM 214 CB SER A 15 -7.883 0.984 12.091 1.00 0.00 C ATOM 215 OG SER A 15 -7.801 2.325 11.638 1.00 0.00 O ATOM 0 H SER A 15 -6.594 0.746 9.995 1.00 0.00 H new ATOM 0 HA SER A 15 -8.265 -0.982 11.323 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.593 0.919 12.915 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.914 0.668 12.479 1.00 0.00 H new ATOM 0 HG SER A 15 -7.524 2.904 12.378 1.00 0.00 H new ATOM 221 N LEU A 16 -9.916 1.100 9.478 1.00 0.00 N ATOM 222 CA LEU A 16 -11.244 1.441 8.985 1.00 0.00 C ATOM 223 C LEU A 16 -11.804 0.307 8.132 1.00 0.00 C ATOM 224 O LEU A 16 -13.019 0.134 8.026 1.00 0.00 O ATOM 225 CB LEU A 16 -11.197 2.734 8.171 1.00 0.00 C ATOM 226 CG LEU A 16 -12.559 3.270 7.730 1.00 0.00 C ATOM 227 CD1 LEU A 16 -12.529 4.788 7.632 1.00 0.00 C ATOM 228 CD2 LEU A 16 -12.966 2.654 6.400 1.00 0.00 C ATOM 0 H LEU A 16 -9.148 1.486 8.930 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.899 1.591 9.843 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.696 3.500 8.763 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.585 2.566 7.285 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.300 2.991 8.479 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.507 5.152 7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.281 5.211 8.606 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.777 5.091 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -13.938 3.046 6.100 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.224 2.903 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.028 1.571 6.505 1.00 0.00 H new ATOM 240 N LEU A 17 -10.906 -0.463 7.523 1.00 0.00 N ATOM 241 CA LEU A 17 -11.292 -1.580 6.672 1.00 0.00 C ATOM 242 C LEU A 17 -11.181 -2.914 7.409 1.00 0.00 C ATOM 243 O LEU A 17 -11.809 -3.897 7.016 1.00 0.00 O ATOM 244 CB LEU A 17 -10.400 -1.611 5.433 1.00 0.00 C ATOM 245 CG LEU A 17 -10.406 -0.325 4.603 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.356 -0.393 3.505 1.00 0.00 C ATOM 247 CD2 LEU A 17 -11.786 -0.082 4.011 1.00 0.00 C ATOM 0 H LEU A 17 -9.898 -0.330 7.606 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.333 -1.437 6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.377 -1.820 5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.715 -2.438 4.797 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.161 0.511 5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.375 0.530 2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.370 -0.520 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.569 -1.237 2.850 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.773 0.836 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.059 -0.920 3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.516 0.012 4.815 1.00 0.00 H new ATOM 259 N HIS A 18 -10.363 -2.954 8.462 1.00 0.00 N ATOM 260 CA HIS A 18 -10.167 -4.185 9.218 1.00 0.00 C ATOM 261 C HIS A 18 -9.601 -5.261 8.305 1.00 0.00 C ATOM 262 O HIS A 18 -10.099 -6.386 8.251 1.00 0.00 O ATOM 263 CB HIS A 18 -11.481 -4.657 9.820 1.00 0.00 C ATOM 264 CG HIS A 18 -11.993 -3.776 10.918 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.237 -3.427 12.018 1.00 0.00 N ATOM 266 CD2 HIS A 18 -13.193 -3.169 11.081 1.00 0.00 C ATOM 267 CE1 HIS A 18 -11.950 -2.646 12.810 1.00 0.00 C ATOM 268 NE2 HIS A 18 -13.139 -2.474 12.263 1.00 0.00 N ATOM 0 H HIS A 18 -9.831 -2.154 8.806 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.465 -3.990 10.029 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.232 -4.713 9.032 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -11.350 -5.667 10.208 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -14.035 -3.222 10.407 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.617 -2.221 13.745 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -13.896 -1.914 12.656 1.00 0.00 H new ATOM 277 N ALA A 19 -8.559 -4.889 7.583 1.00 0.00 N ATOM 278 CA ALA A 19 -7.909 -5.775 6.650 1.00 0.00 C ATOM 279 C ALA A 19 -6.585 -5.205 6.198 1.00 0.00 C ATOM 280 O ALA A 19 -6.507 -4.058 5.760 1.00 0.00 O ATOM 281 CB ALA A 19 -8.776 -5.988 5.424 1.00 0.00 C ATOM 0 H ALA A 19 -8.143 -3.959 7.632 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.746 -6.723 7.163 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.268 -6.659 4.732 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.728 -6.427 5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.956 -5.031 4.935 1.00 0.00 H new ATOM 287 N CYS A 20 -5.559 -6.017 6.269 1.00 0.00 N ATOM 288 CA CYS A 20 -4.254 -5.595 5.809 1.00 0.00 C ATOM 289 C CYS A 20 -4.305 -5.435 4.295 1.00 0.00 C ATOM 290 O CYS A 20 -4.396 -6.413 3.550 1.00 0.00 O ATOM 291 CB CYS A 20 -3.168 -6.589 6.220 1.00 0.00 C ATOM 292 SG CYS A 20 -3.218 -7.063 7.978 1.00 0.00 S ATOM 0 H CYS A 20 -5.598 -6.967 6.638 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.998 -4.642 6.272 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.263 -7.487 5.610 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.192 -6.156 5.999 1.00 0.00 H new ATOM 297 N ILE A 21 -4.292 -4.186 3.857 1.00 0.00 N ATOM 298 CA ILE A 21 -4.381 -3.851 2.448 1.00 0.00 C ATOM 299 C ILE A 21 -3.009 -3.552 1.857 1.00 0.00 C ATOM 300 O ILE A 21 -2.181 -2.913 2.500 1.00 0.00 O ATOM 301 CB ILE A 21 -5.261 -2.604 2.254 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.395 -2.543 3.289 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.819 -2.547 0.841 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.386 -3.684 3.206 1.00 0.00 C ATOM 0 H ILE A 21 -4.219 -3.375 4.472 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.814 -4.713 1.940 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.627 -1.731 2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.958 -2.531 4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.932 -1.603 3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.437 -1.656 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.997 -2.509 0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.423 -3.434 0.652 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.150 -3.559 3.973 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.856 -3.687 2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.866 -4.629 3.362 1.00 0.00 H new ATOM 316 N PRO A 22 -2.739 -3.998 0.615 1.00 0.00 N ATOM 317 CA PRO A 22 -1.460 -3.750 -0.030 1.00 0.00 C ATOM 318 C PRO A 22 -1.442 -2.431 -0.798 1.00 0.00 C ATOM 319 O PRO A 22 -2.405 -2.081 -1.481 1.00 0.00 O ATOM 320 CB PRO A 22 -1.336 -4.933 -0.980 1.00 0.00 C ATOM 321 CG PRO A 22 -2.740 -5.224 -1.397 1.00 0.00 C ATOM 322 CD PRO A 22 -3.640 -4.773 -0.257 1.00 0.00 C ATOM 0 HA PRO A 22 -0.640 -3.663 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.709 -4.690 -1.838 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.882 -5.792 -0.487 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.987 -4.695 -2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.872 -6.288 -1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.469 -4.164 -0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.074 -5.622 0.270 1.00 0.00 H new ATOM 330 N CYS A 23 -0.340 -1.703 -0.671 1.00 0.00 N ATOM 331 CA CYS A 23 -0.187 -0.409 -1.343 1.00 0.00 C ATOM 332 C CYS A 23 -0.381 -0.529 -2.851 1.00 0.00 C ATOM 333 O CYS A 23 -0.960 0.356 -3.478 1.00 0.00 O ATOM 334 CB CYS A 23 1.190 0.199 -1.053 1.00 0.00 C ATOM 335 SG CYS A 23 1.705 0.079 0.689 1.00 0.00 S ATOM 0 H CYS A 23 0.464 -1.983 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.962 0.247 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.933 -0.299 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.181 1.249 -1.346 1.00 0.00 H new ATOM 340 N GLN A 24 0.118 -1.615 -3.431 1.00 0.00 N ATOM 341 CA GLN A 24 0.007 -1.834 -4.872 1.00 0.00 C ATOM 342 C GLN A 24 -1.406 -1.574 -5.378 1.00 0.00 C ATOM 343 O GLN A 24 -1.614 -0.808 -6.319 1.00 0.00 O ATOM 344 CB GLN A 24 0.436 -3.259 -5.224 1.00 0.00 C ATOM 345 CG GLN A 24 0.276 -3.599 -6.697 1.00 0.00 C ATOM 346 CD GLN A 24 0.919 -4.922 -7.065 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.116 -5.121 -6.861 1.00 0.00 O ATOM 348 NE2 GLN A 24 0.125 -5.833 -7.613 1.00 0.00 N ATOM 0 H GLN A 24 0.603 -2.358 -2.928 1.00 0.00 H new ATOM 0 HA GLN A 24 0.671 -1.123 -5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.479 -3.395 -4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.150 -3.962 -4.632 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.785 -3.634 -6.944 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.718 -2.805 -7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.862 -5.625 -7.764 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.502 -6.741 -7.883 1.00 0.00 H new ATOM 357 N LEU A 25 -2.366 -2.225 -4.751 1.00 0.00 N ATOM 358 CA LEU A 25 -3.765 -2.086 -5.128 1.00 0.00 C ATOM 359 C LEU A 25 -4.301 -0.686 -4.827 1.00 0.00 C ATOM 360 O LEU A 25 -5.409 -0.339 -5.242 1.00 0.00 O ATOM 361 CB LEU A 25 -4.616 -3.138 -4.412 1.00 0.00 C ATOM 362 CG LEU A 25 -5.484 -3.998 -5.331 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.382 -3.120 -6.191 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.614 -4.891 -6.204 1.00 0.00 C ATOM 0 H LEU A 25 -2.204 -2.862 -3.971 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.829 -2.241 -6.205 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.956 -3.792 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.262 -2.634 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.117 -4.634 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.993 -3.749 -6.839 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.030 -2.523 -5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.767 -2.459 -6.802 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.248 -5.496 -6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.956 -4.273 -6.815 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.013 -5.544 -5.571 1.00 0.00 H new ATOM 376 N ARG A 26 -3.524 0.118 -4.104 1.00 0.00 N ATOM 377 CA ARG A 26 -3.949 1.472 -3.763 1.00 0.00 C ATOM 378 C ARG A 26 -3.020 2.528 -4.349 1.00 0.00 C ATOM 379 O ARG A 26 -3.255 3.726 -4.204 1.00 0.00 O ATOM 380 CB ARG A 26 -4.035 1.646 -2.250 1.00 0.00 C ATOM 381 CG ARG A 26 -4.787 0.526 -1.548 1.00 0.00 C ATOM 382 CD ARG A 26 -6.289 0.639 -1.760 1.00 0.00 C ATOM 383 NE ARG A 26 -6.817 -0.497 -2.511 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.060 -0.959 -2.387 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.912 -0.380 -1.548 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.455 -2.000 -3.107 1.00 0.00 N ATOM 0 H ARG A 26 -2.605 -0.142 -3.746 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.937 1.613 -4.200 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.026 1.706 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.525 2.595 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.438 -0.437 -1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.567 0.553 -0.481 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.789 0.700 -0.793 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.512 1.563 -2.293 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.196 -0.965 -3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.616 0.423 -0.994 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.863 -0.739 -1.458 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.807 -2.447 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.407 -2.354 -3.012 1.00 0.00 H new ATOM 400 N CYS A 27 -1.978 2.074 -5.010 1.00 0.00 N ATOM 401 CA CYS A 27 -1.011 2.976 -5.633 1.00 0.00 C ATOM 402 C CYS A 27 -1.635 3.621 -6.883 1.00 0.00 C ATOM 403 O CYS A 27 -2.659 4.295 -6.781 1.00 0.00 O ATOM 404 CB CYS A 27 0.292 2.222 -5.967 1.00 0.00 C ATOM 405 SG CYS A 27 1.676 3.279 -6.516 1.00 0.00 S ATOM 0 H CYS A 27 -1.771 1.083 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.754 3.772 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.608 1.665 -5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.081 1.491 -6.747 1.00 0.00 H new ATOM 410 N SER A 28 -1.037 3.397 -8.057 1.00 0.00 N ATOM 411 CA SER A 28 -1.548 3.933 -9.313 1.00 0.00 C ATOM 412 C SER A 28 -2.011 5.381 -9.187 1.00 0.00 C ATOM 413 O SER A 28 -2.855 5.840 -9.957 1.00 0.00 O ATOM 414 CB SER A 28 -2.685 3.051 -9.802 1.00 0.00 C ATOM 415 OG SER A 28 -2.795 3.090 -11.215 1.00 0.00 O ATOM 0 H SER A 28 -0.188 2.840 -8.159 1.00 0.00 H new ATOM 0 HA SER A 28 -0.733 3.931 -10.037 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.518 2.024 -9.476 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.622 3.379 -9.353 1.00 0.00 H new ATOM 0 HG SER A 28 -3.533 2.513 -11.502 1.00 0.00 H new ATOM 421 N SER A 29 -1.445 6.098 -8.227 1.00 0.00 N ATOM 422 CA SER A 29 -1.793 7.497 -8.016 1.00 0.00 C ATOM 423 C SER A 29 -3.276 7.663 -7.713 1.00 0.00 C ATOM 424 O SER A 29 -4.103 6.830 -8.086 1.00 0.00 O ATOM 425 CB SER A 29 -1.417 8.319 -9.249 1.00 0.00 C ATOM 426 OG SER A 29 -2.452 8.299 -10.217 1.00 0.00 O ATOM 0 H SER A 29 -0.743 5.735 -7.582 1.00 0.00 H new ATOM 0 HA SER A 29 -1.232 7.857 -7.153 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.212 9.348 -8.954 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.500 7.924 -9.686 1.00 0.00 H new ATOM 0 HG SER A 29 -2.733 7.374 -10.377 1.00 0.00 H new ATOM 432 N ASN A 30 -3.584 8.754 -7.032 1.00 0.00 N ATOM 433 CA ASN A 30 -4.957 9.095 -6.648 1.00 0.00 C ATOM 434 C ASN A 30 -5.448 8.210 -5.508 1.00 0.00 C ATOM 435 O ASN A 30 -6.501 7.578 -5.604 1.00 0.00 O ATOM 436 CB ASN A 30 -5.907 8.988 -7.846 1.00 0.00 C ATOM 437 CG ASN A 30 -5.715 10.119 -8.837 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.576 10.987 -8.979 1.00 0.00 O ATOM 439 ND2 ASN A 30 -4.582 10.114 -9.529 1.00 0.00 N ATOM 0 H ASN A 30 -2.890 9.436 -6.725 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.951 10.129 -6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.746 8.035 -8.350 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.937 8.991 -7.491 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.398 10.850 -10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.896 9.374 -9.379 1.00 0.00 H new ATOM 446 N THR A 31 -4.679 8.183 -4.425 1.00 0.00 N ATOM 447 CA THR A 31 -5.011 7.395 -3.257 1.00 0.00 C ATOM 448 C THR A 31 -4.090 7.762 -2.092 1.00 0.00 C ATOM 449 O THR A 31 -3.154 7.021 -1.798 1.00 0.00 O ATOM 450 CB THR A 31 -4.872 5.907 -3.571 1.00 0.00 C ATOM 451 OG1 THR A 31 -5.715 5.533 -4.644 1.00 0.00 O ATOM 452 CG2 THR A 31 -5.198 5.011 -2.395 1.00 0.00 C ATOM 0 H THR A 31 -3.809 8.709 -4.338 1.00 0.00 H new ATOM 0 HA THR A 31 -6.043 7.608 -2.976 1.00 0.00 H new ATOM 0 HB THR A 31 -3.823 5.769 -3.832 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.381 6.235 -4.797 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.079 3.968 -2.688 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.523 5.235 -1.569 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.227 5.184 -2.080 1.00 0.00 H new ATOM 460 N PRO A 32 -4.320 8.919 -1.421 1.00 0.00 N ATOM 461 CA PRO A 32 -3.495 9.380 -0.302 1.00 0.00 C ATOM 462 C PRO A 32 -2.874 8.242 0.507 1.00 0.00 C ATOM 463 O PRO A 32 -3.461 7.758 1.476 1.00 0.00 O ATOM 464 CB PRO A 32 -4.481 10.190 0.557 1.00 0.00 C ATOM 465 CG PRO A 32 -5.730 10.348 -0.266 1.00 0.00 C ATOM 466 CD PRO A 32 -5.383 9.895 -1.680 1.00 0.00 C ATOM 0 HA PRO A 32 -2.636 9.954 -0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.695 9.674 1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.062 11.162 0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.542 9.748 0.144 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.067 11.385 -0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.237 9.447 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.039 10.721 -2.303 1.00 0.00 H new ATOM 474 N PRO A 33 -1.668 7.802 0.106 1.00 0.00 N ATOM 475 CA PRO A 33 -0.941 6.727 0.762 1.00 0.00 C ATOM 476 C PRO A 33 0.053 7.240 1.785 1.00 0.00 C ATOM 477 O PRO A 33 1.239 7.367 1.502 1.00 0.00 O ATOM 478 CB PRO A 33 -0.219 6.073 -0.412 1.00 0.00 C ATOM 479 CG PRO A 33 0.040 7.187 -1.383 1.00 0.00 C ATOM 480 CD PRO A 33 -0.903 8.321 -1.038 1.00 0.00 C ATOM 0 HA PRO A 33 -1.590 6.057 1.325 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.712 5.606 -0.091 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.829 5.291 -0.863 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.077 7.518 -1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.125 6.850 -2.406 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.359 9.229 -0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.554 8.569 -1.876 1.00 0.00 H new ATOM 488 N LEU A 34 -0.435 7.536 2.977 1.00 0.00 N ATOM 489 CA LEU A 34 0.447 8.029 4.025 1.00 0.00 C ATOM 490 C LEU A 34 1.404 6.930 4.476 1.00 0.00 C ATOM 491 O LEU A 34 2.613 7.150 4.540 1.00 0.00 O ATOM 492 CB LEU A 34 -0.342 8.614 5.209 1.00 0.00 C ATOM 493 CG LEU A 34 -1.530 9.507 4.834 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.149 10.117 6.082 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.099 10.599 3.864 1.00 0.00 C ATOM 0 H LEU A 34 -1.416 7.447 3.242 1.00 0.00 H new ATOM 0 HA LEU A 34 1.038 8.845 3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.708 7.790 5.821 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.343 9.192 5.829 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.280 8.890 4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.991 10.748 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.497 9.322 6.741 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.403 10.719 6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.958 11.221 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.329 11.215 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.701 10.144 2.957 1.00 0.00 H new ATOM 507 N THR A 35 0.882 5.737 4.751 1.00 0.00 N ATOM 508 CA THR A 35 1.727 4.631 5.146 1.00 0.00 C ATOM 509 C THR A 35 2.179 3.855 3.910 1.00 0.00 C ATOM 510 O THR A 35 2.843 2.825 4.027 1.00 0.00 O ATOM 511 CB THR A 35 0.980 3.702 6.104 1.00 0.00 C ATOM 512 OG1 THR A 35 0.425 4.435 7.181 1.00 0.00 O ATOM 513 CG2 THR A 35 1.858 2.618 6.692 1.00 0.00 C ATOM 0 H THR A 35 -0.114 5.520 4.706 1.00 0.00 H new ATOM 0 HA THR A 35 2.603 5.027 5.660 1.00 0.00 H new ATOM 0 HB THR A 35 0.202 3.232 5.503 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.050 3.824 7.782 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.267 1.994 7.362 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.264 2.003 5.889 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.676 3.075 7.249 1.00 0.00 H new ATOM 521 N CYS A 36 1.808 4.343 2.719 1.00 0.00 N ATOM 522 CA CYS A 36 2.177 3.663 1.484 1.00 0.00 C ATOM 523 C CYS A 36 2.831 4.601 0.471 1.00 0.00 C ATOM 524 O CYS A 36 3.218 4.167 -0.614 1.00 0.00 O ATOM 525 CB CYS A 36 0.945 3.005 0.865 1.00 0.00 C ATOM 526 SG CYS A 36 0.497 1.413 1.628 1.00 0.00 S ATOM 0 H CYS A 36 1.261 5.194 2.591 1.00 0.00 H new ATOM 0 HA CYS A 36 2.915 2.903 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.100 3.688 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.124 2.849 -0.199 1.00 0.00 H new ATOM 531 N GLN A 37 2.950 5.882 0.809 1.00 0.00 N ATOM 532 CA GLN A 37 3.548 6.854 -0.102 1.00 0.00 C ATOM 533 C GLN A 37 4.871 6.348 -0.657 1.00 0.00 C ATOM 534 O GLN A 37 5.042 6.239 -1.868 1.00 0.00 O ATOM 535 CB GLN A 37 3.752 8.212 0.597 1.00 0.00 C ATOM 536 CG GLN A 37 4.401 8.108 1.970 1.00 0.00 C ATOM 537 CD GLN A 37 4.146 9.332 2.828 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.869 9.222 4.022 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.237 10.510 2.220 1.00 0.00 N ATOM 0 H GLN A 37 2.643 6.270 1.701 1.00 0.00 H new ATOM 0 HA GLN A 37 2.857 6.990 -0.934 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.369 8.847 -0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.786 8.706 0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.021 7.224 2.482 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.476 7.970 1.851 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.469 10.555 1.228 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.075 11.369 2.745 1.00 0.00 H new ATOM 548 N ARG A 38 5.794 6.041 0.238 1.00 0.00 N ATOM 549 CA ARG A 38 7.115 5.547 -0.144 1.00 0.00 C ATOM 550 C ARG A 38 7.016 4.263 -0.958 1.00 0.00 C ATOM 551 O ARG A 38 7.816 4.041 -1.867 1.00 0.00 O ATOM 552 CB ARG A 38 7.976 5.314 1.100 1.00 0.00 C ATOM 553 CG ARG A 38 9.268 6.116 1.105 1.00 0.00 C ATOM 554 CD ARG A 38 10.477 5.234 1.384 1.00 0.00 C ATOM 555 NE ARG A 38 10.801 4.386 0.239 1.00 0.00 N ATOM 556 CZ ARG A 38 10.471 3.097 0.145 1.00 0.00 C ATOM 557 NH1 ARG A 38 9.802 2.498 1.122 1.00 0.00 N ATOM 558 NH2 ARG A 38 10.813 2.406 -0.934 1.00 0.00 N ATOM 0 H ARG A 38 5.655 6.125 1.245 1.00 0.00 H new ATOM 0 HA ARG A 38 7.585 6.307 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.396 5.570 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.216 4.253 1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.393 6.611 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.207 6.900 1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.336 5.860 1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.279 4.610 2.255 1.00 0.00 H new ATOM 0 HE ARG A 38 11.312 4.806 -0.537 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.535 3.024 1.954 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.554 1.512 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.327 2.860 -1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.562 1.420 -1.009 1.00 0.00 H new ATOM 572 N TYR A 39 6.042 3.421 -0.643 1.00 0.00 N ATOM 573 CA TYR A 39 5.884 2.170 -1.363 1.00 0.00 C ATOM 574 C TYR A 39 5.260 2.381 -2.734 1.00 0.00 C ATOM 575 O TYR A 39 5.667 1.749 -3.708 1.00 0.00 O ATOM 576 CB TYR A 39 5.054 1.172 -0.553 1.00 0.00 C ATOM 577 CG TYR A 39 5.224 -0.253 -1.024 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.597 -0.700 -2.179 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.030 -1.144 -0.326 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.766 -1.997 -2.626 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.202 -2.443 -0.766 1.00 0.00 C ATOM 582 CZ TYR A 39 5.569 -2.863 -1.917 1.00 0.00 C ATOM 583 OH TYR A 39 5.741 -4.155 -2.360 1.00 0.00 O ATOM 0 H TYR A 39 5.358 3.580 0.097 1.00 0.00 H new ATOM 0 HA TYR A 39 6.883 1.758 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.338 1.239 0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.001 1.447 -0.616 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.967 -0.023 -2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.530 -0.817 0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.271 -2.330 -3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.829 -3.125 -0.211 1.00 0.00 H new ATOM 0 HH TYR A 39 5.930 -4.740 -1.597 1.00 0.00 H new ATOM 593 N CYS A 40 4.281 3.269 -2.814 1.00 0.00 N ATOM 594 CA CYS A 40 3.627 3.548 -4.094 1.00 0.00 C ATOM 595 C CYS A 40 4.675 3.882 -5.155 1.00 0.00 C ATOM 596 O CYS A 40 4.476 3.631 -6.342 1.00 0.00 O ATOM 597 CB CYS A 40 2.610 4.691 -3.948 1.00 0.00 C ATOM 598 SG CYS A 40 1.523 4.966 -5.394 1.00 0.00 S ATOM 0 H CYS A 40 3.922 3.805 -2.024 1.00 0.00 H new ATOM 0 HA CYS A 40 3.084 2.658 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.985 4.489 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.153 5.614 -3.743 1.00 0.00 H new ATOM 603 N ASN A 41 5.808 4.425 -4.717 1.00 0.00 N ATOM 604 CA ASN A 41 6.891 4.756 -5.635 1.00 0.00 C ATOM 605 C ASN A 41 7.483 3.492 -6.230 1.00 0.00 C ATOM 606 O ASN A 41 8.055 3.504 -7.319 1.00 0.00 O ATOM 607 CB ASN A 41 7.986 5.563 -4.932 1.00 0.00 C ATOM 608 CG ASN A 41 7.442 6.766 -4.206 1.00 0.00 C ATOM 609 OD1 ASN A 41 7.356 7.863 -4.757 1.00 0.00 O ATOM 610 ND2 ASN A 41 7.073 6.555 -2.956 1.00 0.00 N ATOM 0 H ASN A 41 5.998 4.643 -3.739 1.00 0.00 H new ATOM 0 HA ASN A 41 6.475 5.368 -6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.508 4.920 -4.223 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.721 5.889 -5.668 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.695 7.322 -2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.165 5.625 -2.547 1.00 0.00 H new ATOM 617 N ALA A 42 7.326 2.402 -5.502 1.00 0.00 N ATOM 618 CA ALA A 42 7.824 1.107 -5.941 1.00 0.00 C ATOM 619 C ALA A 42 6.709 0.281 -6.560 1.00 0.00 C ATOM 620 O ALA A 42 6.774 -0.947 -6.602 1.00 0.00 O ATOM 621 CB ALA A 42 8.471 0.359 -4.785 1.00 0.00 C ATOM 0 H ALA A 42 6.855 2.386 -4.598 1.00 0.00 H new ATOM 0 HA ALA A 42 8.583 1.277 -6.704 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.836 -0.606 -5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.305 0.943 -4.395 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.736 0.204 -3.995 1.00 0.00 H new ATOM 627 N SER A 43 5.692 0.975 -7.046 1.00 0.00 N ATOM 628 CA SER A 43 4.552 0.337 -7.681 1.00 0.00 C ATOM 629 C SER A 43 4.329 0.917 -9.074 1.00 0.00 C ATOM 630 O SER A 43 4.182 0.179 -10.047 1.00 0.00 O ATOM 631 CB SER A 43 3.294 0.514 -6.828 1.00 0.00 C ATOM 632 OG SER A 43 2.882 -0.720 -6.265 1.00 0.00 O ATOM 0 H SER A 43 5.634 1.993 -7.011 1.00 0.00 H new ATOM 0 HA SER A 43 4.761 -0.729 -7.774 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.488 1.233 -6.033 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.491 0.925 -7.440 1.00 0.00 H new ATOM 0 HG SER A 43 2.889 -0.652 -5.287 1.00 0.00 H new ATOM 638 N VAL A 44 4.318 2.246 -9.163 1.00 0.00 N ATOM 639 CA VAL A 44 4.122 2.926 -10.440 1.00 0.00 C ATOM 640 C VAL A 44 4.493 4.404 -10.339 1.00 0.00 C ATOM 641 O VAL A 44 3.661 5.281 -10.576 1.00 0.00 O ATOM 642 CB VAL A 44 2.663 2.807 -10.957 1.00 0.00 C ATOM 643 CG1 VAL A 44 2.520 1.656 -11.945 1.00 0.00 C ATOM 644 CG2 VAL A 44 1.674 2.653 -9.805 1.00 0.00 C ATOM 0 H VAL A 44 4.442 2.871 -8.367 1.00 0.00 H new ATOM 0 HA VAL A 44 4.781 2.428 -11.152 1.00 0.00 H new ATOM 0 HB VAL A 44 2.428 3.734 -11.480 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.487 1.598 -12.289 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.178 1.825 -12.798 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.792 0.721 -11.456 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.662 2.572 -10.202 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.914 1.754 -9.237 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.739 3.523 -9.151 1.00 0.00 H new ATOM 654 N THR A 45 5.747 4.670 -9.979 1.00 0.00 N ATOM 655 CA THR A 45 6.244 6.041 -9.840 1.00 0.00 C ATOM 656 C THR A 45 5.220 6.940 -9.127 1.00 0.00 C ATOM 657 O THR A 45 4.850 6.669 -7.985 1.00 0.00 O ATOM 658 CB THR A 45 6.632 6.613 -11.215 1.00 0.00 C ATOM 659 OG1 THR A 45 6.960 7.986 -11.106 1.00 0.00 O ATOM 660 CG2 THR A 45 5.549 6.487 -12.273 1.00 0.00 C ATOM 0 H THR A 45 6.442 3.951 -9.777 1.00 0.00 H new ATOM 0 HA THR A 45 7.138 6.017 -9.217 1.00 0.00 H new ATOM 0 HB THR A 45 7.485 6.014 -11.534 1.00 0.00 H new ATOM 0 HG1 THR A 45 7.206 8.335 -11.988 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.905 6.914 -13.210 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.307 5.435 -12.423 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.657 7.021 -11.946 1.00 0.00 H new ATOM 668 N ASN A 46 4.771 8.005 -9.794 1.00 0.00 N ATOM 669 CA ASN A 46 3.798 8.928 -9.213 1.00 0.00 C ATOM 670 C ASN A 46 4.268 9.440 -7.851 1.00 0.00 C ATOM 671 O ASN A 46 5.320 9.038 -7.355 1.00 0.00 O ATOM 672 CB ASN A 46 2.419 8.259 -9.104 1.00 0.00 C ATOM 673 CG ASN A 46 2.238 7.449 -7.835 1.00 0.00 C ATOM 674 OD1 ASN A 46 2.488 6.245 -7.810 1.00 0.00 O ATOM 675 ND2 ASN A 46 1.789 8.110 -6.776 1.00 0.00 N ATOM 0 H ASN A 46 5.067 8.249 -10.739 1.00 0.00 H new ATOM 0 HA ASN A 46 3.709 9.788 -9.876 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.647 9.027 -9.148 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.271 7.608 -9.965 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.638 7.619 -5.895 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.595 9.109 -6.843 1.00 0.00 H new ATOM 682 N SER A 47 3.484 10.337 -7.256 1.00 0.00 N ATOM 683 CA SER A 47 3.824 10.913 -5.959 1.00 0.00 C ATOM 684 C SER A 47 4.970 11.909 -6.097 1.00 0.00 C ATOM 685 O SER A 47 5.895 11.693 -6.878 1.00 0.00 O ATOM 686 CB SER A 47 4.203 9.814 -4.962 1.00 0.00 C ATOM 687 OG SER A 47 3.715 10.109 -3.664 1.00 0.00 O ATOM 0 H SER A 47 2.609 10.680 -7.652 1.00 0.00 H new ATOM 0 HA SER A 47 2.946 11.439 -5.583 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.798 8.859 -5.298 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.287 9.706 -4.930 1.00 0.00 H new ATOM 0 HG SER A 47 3.969 9.391 -3.048 1.00 0.00 H new ATOM 693 N VAL A 48 4.884 13.008 -5.350 1.00 0.00 N ATOM 694 CA VAL A 48 5.884 14.058 -5.381 1.00 0.00 C ATOM 695 C VAL A 48 6.077 14.598 -6.783 1.00 0.00 C ATOM 696 O VAL A 48 6.803 14.046 -7.608 1.00 0.00 O ATOM 697 CB VAL A 48 7.238 13.639 -4.774 1.00 0.00 C ATOM 698 CG1 VAL A 48 7.058 13.185 -3.333 1.00 0.00 C ATOM 699 CG2 VAL A 48 7.929 12.552 -5.588 1.00 0.00 C ATOM 0 H VAL A 48 4.114 13.190 -4.706 1.00 0.00 H new ATOM 0 HA VAL A 48 5.491 14.852 -4.747 1.00 0.00 H new ATOM 0 HB VAL A 48 7.883 14.518 -4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 48 8.024 12.893 -2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.643 14.002 -2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 48 6.378 12.334 -3.302 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.878 12.293 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 48 7.292 11.669 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 48 8.112 12.916 -6.599 1.00 0.00 H new ATOM 709 N LYS A 49 5.393 15.695 -7.029 1.00 0.00 N ATOM 710 CA LYS A 49 5.432 16.375 -8.322 1.00 0.00 C ATOM 711 C LYS A 49 4.644 15.593 -9.371 1.00 0.00 C ATOM 712 O LYS A 49 3.579 16.026 -9.809 1.00 0.00 O ATOM 713 CB LYS A 49 6.879 16.569 -8.791 1.00 0.00 C ATOM 714 CG LYS A 49 7.806 17.106 -7.711 1.00 0.00 C ATOM 715 CD LYS A 49 8.077 18.592 -7.894 1.00 0.00 C ATOM 716 CE LYS A 49 7.003 19.439 -7.228 1.00 0.00 C ATOM 717 NZ LYS A 49 5.786 19.572 -8.078 1.00 0.00 N ATOM 0 H LYS A 49 4.791 16.148 -6.342 1.00 0.00 H new ATOM 0 HA LYS A 49 4.970 17.355 -8.198 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.267 15.615 -9.148 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.888 17.254 -9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.361 16.935 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 49 8.748 16.558 -7.734 1.00 0.00 H new ATOM 0 HD2 LYS A 49 9.051 18.840 -7.473 1.00 0.00 H new ATOM 0 HD3 LYS A 49 8.120 18.827 -8.957 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.730 18.991 -6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.404 20.429 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.638 20.573 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.911 19.022 -8.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.959 19.214 -7.559 1.00 0.00 H new HETATM 731 N CY1 A 50 5.175 14.439 -9.765 1.00 0.00 N HETATM 732 CA CY1 A 50 4.521 13.593 -10.760 1.00 0.00 C HETATM 733 CB CY1 A 50 5.512 13.195 -11.856 1.00 0.00 C HETATM 734 SG CY1 A 50 6.286 14.622 -12.640 1.00 0.00 S HETATM 735 CD CY1 A 50 7.881 13.961 -13.157 1.00 0.00 C HETATM 736 NE CY1 A 50 8.903 14.263 -12.160 1.00 0.00 N HETATM 737 CZ CY1 A 50 9.931 15.077 -12.371 1.00 0.00 C HETATM 738 OAC CY1 A 50 10.139 15.665 -13.432 1.00 0.00 O HETATM 739 CM CY1 A 50 10.881 15.255 -11.200 1.00 0.00 C HETATM 740 C CY1 A 50 3.942 12.344 -10.107 1.00 0.00 C HETATM 741 O CY1 A 50 4.613 11.687 -9.312 1.00 0.00 O HETATM 0 HM3 CY1 A 50 10.337 15.665 -10.349 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 11.307 14.290 -10.927 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 11.682 15.939 -11.482 1.00 0.00 H new HETATM 0 HE CY1 A 50 8.823 13.821 -11.244 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 7.807 12.882 -13.296 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 8.165 14.388 -14.119 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 6.285 12.556 -11.428 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 4.994 12.605 -12.613 1.00 0.00 H new HETATM 0 HA CY1 A 50 3.707 14.163 -11.208 1.00 0.00 H new HETATM 0 H CY1 A 50 6.161 14.680 -9.869 1.00 0.00 H new HETATM 752 N NH2 A 51 2.698 12.005 -10.430 1.00 0.00 N TER 755 NH2 A 51