USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 6 LYS NZ :NH3+ -171:sc= 0.329 (180deg=-0.804) USER MOD Set 1.2: A 12 THR OG1 : rot 150:sc= 0.235 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 179:sc= 1.91 (180deg=1.89) USER MOD Single : A 2 GLN : amide:sc= -0.0216 K(o=-0.022,f=-0.64) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= 1.26 (180deg=0.664) USER MOD Single : A 14 THR OG1 : rot -85:sc= 0.63 USER MOD Single : A 20 SER OG : rot 180:sc= 0.124 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.29 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.96 (180deg=1.93) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= 1.2 (180deg=0.808) USER MOD Single : A 31 GLN : amide:sc= -0.796 K(o=-0.8,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0687 K(o=-0.069,f=-1.8) USER MOD Single : A 41 GLN : amide:sc= 0.416 K(o=0.42,f=-2.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0558 X(o=-0.056,f=-0.38) USER MOD Single : A 55 THR OG1 : rot -61:sc= 1.28 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 165:sc= 0.00376 USER MOD Single : A 60 ASN : amide:sc= -0.0811 X(o=-0.081,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0145 X(o=-0.015,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -165:sc= 0.196 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.233 K(o=-0.23,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.392 -7.001 -4.818 1.00 9.67 N ATOM 2 CA MET A 1 11.307 -7.506 -3.453 1.00 10.38 C ATOM 3 C MET A 1 9.934 -7.885 -2.884 1.00 9.62 C ATOM 4 O MET A 1 8.908 -7.423 -3.450 1.00 9.62 O ATOM 5 CB MET A 1 11.856 -6.383 -2.533 1.00 13.77 C ATOM 6 CG MET A 1 11.129 -5.043 -2.529 1.00 16.29 C ATOM 7 SD MET A 1 11.937 -3.796 -1.546 1.00 17.17 S ATOM 8 CE MET A 1 10.621 -2.617 -1.416 1.00 16.11 C ATOM 0 H1 MET A 1 12.382 -6.776 -5.044 1.00 9.67 H new ATOM 0 H2 MET A 1 11.042 -7.724 -5.478 1.00 9.67 H new ATOM 0 H3 MET A 1 10.813 -6.142 -4.907 1.00 9.67 H new ATOM 0 HA MET A 1 11.859 -8.446 -3.484 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.863 -6.762 -1.511 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.893 -6.199 -2.812 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.040 -4.684 -3.554 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.116 -5.190 -2.154 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.955 -1.763 -0.827 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.334 -2.281 -2.412 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.764 -3.081 -0.928 1.00 16.11 H new ATOM 20 N GLN A 2 9.846 -8.734 -1.863 1.00 9.27 N ATOM 21 CA GLN A 2 8.674 -8.988 -1.125 1.00 9.07 C ATOM 22 C GLN A 2 8.273 -7.783 -0.299 1.00 8.72 C ATOM 23 O GLN A 2 9.129 -7.081 0.252 1.00 8.22 O ATOM 24 CB GLN A 2 8.858 -10.286 -0.228 1.00 14.46 C ATOM 25 CG GLN A 2 8.661 -11.515 -1.064 1.00 17.01 C ATOM 26 CD GLN A 2 8.792 -12.696 -0.093 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.238 -12.712 1.010 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.540 -13.749 -0.532 1.00 19.49 N ATOM 0 H GLN A 2 10.646 -9.276 -1.535 1.00 9.27 H new ATOM 0 HA GLN A 2 7.859 -9.177 -1.824 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.853 -10.294 0.217 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.142 -10.276 0.594 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.683 -11.509 -1.546 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.407 -11.574 -1.857 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.987 -13.710 -1.448 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.652 -14.575 0.056 1.00 19.49 H new ATOM 37 N ILE A 3 6.972 -7.550 -0.097 1.00 5.87 N ATOM 38 CA ILE A 3 6.330 -6.656 0.869 1.00 5.07 C ATOM 39 C ILE A 3 5.030 -7.288 1.277 1.00 4.01 C ATOM 40 O ILE A 3 4.271 -7.902 0.514 1.00 4.61 O ATOM 41 CB ILE A 3 5.985 -5.213 0.475 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.079 -5.175 -0.811 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.303 -4.516 0.298 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.304 -3.866 -0.806 1.00 10.83 C ATOM 0 H ILE A 3 6.274 -8.032 -0.663 1.00 5.87 H new ATOM 0 HA ILE A 3 7.101 -6.548 1.632 1.00 5.07 H new ATOM 0 HB ILE A 3 5.393 -4.706 1.237 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.691 -5.251 -1.710 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.394 -6.023 -0.819 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.130 -3.478 0.015 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.861 -4.549 1.234 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.876 -5.014 -0.484 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.668 -3.817 -1.690 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.686 -3.813 0.090 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.003 -3.029 -0.815 1.00 10.83 H new ATOM 56 N PHE A 4 4.679 -7.109 2.591 1.00 4.55 N ATOM 57 CA PHE A 4 3.511 -7.709 3.141 1.00 4.68 C ATOM 58 C PHE A 4 2.440 -6.651 3.285 1.00 5.30 C ATOM 59 O PHE A 4 2.670 -5.516 3.656 1.00 5.58 O ATOM 60 CB PHE A 4 3.763 -8.314 4.551 1.00 4.83 C ATOM 61 CG PHE A 4 4.737 -9.446 4.478 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.494 -10.638 3.852 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.996 -9.226 5.051 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.503 -11.582 3.725 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.042 -10.184 4.992 1.00 10.61 C ATOM 66 CZ PHE A 4 6.790 -11.324 4.251 1.00 8.90 C ATOM 0 H PHE A 4 5.216 -6.548 3.252 1.00 4.55 H new ATOM 0 HA PHE A 4 3.210 -8.511 2.467 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.145 -7.542 5.219 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.822 -8.665 4.974 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.511 -10.845 3.455 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.178 -8.290 5.558 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.305 -12.517 3.223 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.984 -10.031 5.498 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.589 -12.028 4.071 1.00 8.90 H new ATOM 76 N VAL A 5 1.174 -7.004 2.991 1.00 4.44 N ATOM 77 CA VAL A 5 0.116 -6.072 3.095 1.00 3.87 C ATOM 78 C VAL A 5 -0.918 -6.674 4.013 1.00 4.93 C ATOM 79 O VAL A 5 -1.367 -7.770 3.731 1.00 6.84 O ATOM 80 CB VAL A 5 -0.469 -5.657 1.726 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.793 -4.923 1.899 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.480 -4.612 1.091 1.00 9.13 C ATOM 0 H VAL A 5 0.894 -7.935 2.683 1.00 4.44 H new ATOM 0 HA VAL A 5 0.490 -5.136 3.510 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.594 -6.559 1.128 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.184 -4.642 0.921 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.508 -5.575 2.401 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.636 -4.026 2.499 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.086 -4.304 0.122 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.554 -3.743 1.745 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.468 -5.052 0.958 1.00 9.13 H new ATOM 92 N LYS A 6 -1.257 -6.017 5.166 1.00 6.04 N ATOM 93 CA LYS A 6 -2.192 -6.544 6.119 1.00 6.12 C ATOM 94 C LYS A 6 -3.390 -5.599 6.198 1.00 6.57 C ATOM 95 O LYS A 6 -3.345 -4.407 6.253 1.00 5.76 O ATOM 96 CB LYS A 6 -1.571 -6.726 7.527 1.00 7.45 C ATOM 97 CG LYS A 6 -0.695 -7.928 7.752 1.00 11.12 C ATOM 98 CD LYS A 6 -0.061 -7.764 9.141 1.00 14.54 C ATOM 99 CE LYS A 6 0.916 -8.876 9.471 1.00 18.84 C ATOM 100 NZ LYS A 6 0.217 -10.076 9.376 1.00 20.55 N ATOM 0 H LYS A 6 -0.870 -5.110 5.428 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.498 -7.534 5.781 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.984 -5.836 7.753 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.385 -6.763 8.251 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.279 -8.847 7.700 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.074 -7.995 6.982 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.455 -6.805 9.190 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.848 -7.741 9.895 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.759 -8.866 8.780 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.324 -8.746 10.474 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.807 -10.851 9.741 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.658 -10.013 9.935 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.021 -10.261 8.381 1.00 20.55 H new ATOM 114 N THR A 7 -4.544 -6.270 6.186 1.00 7.41 N ATOM 115 CA THR A 7 -5.811 -5.535 6.260 1.00 7.48 C ATOM 116 C THR A 7 -6.250 -5.163 7.640 1.00 8.75 C ATOM 117 O THR A 7 -5.574 -5.474 8.611 1.00 8.58 O ATOM 118 CB THR A 7 -7.028 -6.121 5.451 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.815 -7.079 6.227 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.452 -6.756 4.141 1.00 9.17 C ATOM 0 H THR A 7 -4.630 -7.285 6.128 1.00 7.41 H new ATOM 0 HA THR A 7 -5.516 -4.625 5.737 1.00 7.48 H new ATOM 0 HB THR A 7 -7.728 -5.321 5.210 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.558 -7.411 5.681 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.267 -7.175 3.551 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.940 -5.989 3.560 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.748 -7.547 4.399 1.00 9.17 H new ATOM 128 N LEU A 8 -7.402 -4.418 7.766 1.00 9.84 N ATOM 129 CA LEU A 8 -8.013 -4.087 9.050 1.00 14.15 C ATOM 130 C LEU A 8 -8.466 -5.244 9.865 1.00 17.37 C ATOM 131 O LEU A 8 -8.248 -5.252 11.080 1.00 17.01 O ATOM 132 CB LEU A 8 -9.220 -3.111 8.737 1.00 16.63 C ATOM 133 CG LEU A 8 -9.894 -2.487 9.971 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.943 -1.404 10.522 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.206 -1.835 9.729 1.00 18.59 C ATOM 0 H LEU A 8 -7.911 -4.044 6.965 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.247 -3.628 9.674 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.860 -2.308 8.094 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.972 -3.659 8.170 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.086 -3.314 10.655 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.391 -0.939 11.400 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.992 -1.861 10.798 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.773 -0.646 9.757 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.589 -1.430 10.666 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.083 -1.027 9.008 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.910 -2.569 9.336 1.00 18.59 H new ATOM 147 N THR A 9 -8.932 -6.277 9.236 1.00 18.33 N ATOM 148 CA THR A 9 -9.501 -7.434 9.938 1.00 19.24 C ATOM 149 C THR A 9 -8.403 -8.520 10.012 1.00 19.48 C ATOM 150 O THR A 9 -8.665 -9.653 10.334 1.00 23.14 O ATOM 151 CB THR A 9 -10.784 -7.978 9.393 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.736 -8.374 8.019 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.817 -6.933 9.554 1.00 19.70 C ATOM 0 H THR A 9 -8.938 -6.363 8.220 1.00 18.33 H new ATOM 0 HA THR A 9 -9.800 -7.088 10.927 1.00 19.24 H new ATOM 0 HB THR A 9 -11.004 -8.888 9.951 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.612 -8.718 7.747 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.768 -7.298 9.165 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.926 -6.689 10.611 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.520 -6.040 9.005 1.00 19.70 H new ATOM 161 N GLY A 10 -7.120 -8.158 9.738 1.00 19.43 N ATOM 162 CA GLY A 10 -6.057 -9.085 9.931 1.00 18.74 C ATOM 163 C GLY A 10 -5.558 -9.895 8.762 1.00 17.62 C ATOM 164 O GLY A 10 -4.652 -10.680 8.948 1.00 19.74 O ATOM 0 H GLY A 10 -6.837 -7.241 9.391 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.208 -8.530 10.330 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.371 -9.786 10.704 1.00 18.74 H new ATOM 168 N LYS A 11 -6.190 -9.781 7.605 1.00 13.56 N ATOM 169 CA LYS A 11 -5.811 -10.598 6.444 1.00 11.91 C ATOM 170 C LYS A 11 -4.411 -10.245 5.878 1.00 10.18 C ATOM 171 O LYS A 11 -4.052 -9.091 5.779 1.00 9.10 O ATOM 172 CB LYS A 11 -6.822 -10.392 5.276 1.00 13.43 C ATOM 173 CG LYS A 11 -6.618 -11.168 4.011 1.00 16.69 C ATOM 174 CD LYS A 11 -7.787 -10.963 3.026 1.00 17.92 C ATOM 175 CE LYS A 11 -7.587 -11.539 1.587 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.630 -11.125 0.720 1.00 21.93 N ATOM 0 H LYS A 11 -6.964 -9.138 7.437 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.807 -11.625 6.808 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.817 -10.628 5.653 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.821 -9.333 5.019 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.685 -10.858 3.540 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.520 -12.228 4.245 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.680 -11.417 3.455 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.981 -9.894 2.943 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.627 -11.208 1.190 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.556 -12.628 1.629 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.821 -11.874 0.025 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.490 -10.940 1.275 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.345 -10.257 0.224 1.00 21.93 H new ATOM 190 N THR A 12 -3.598 -11.253 5.622 1.00 9.63 N ATOM 191 CA THR A 12 -2.184 -11.041 5.269 1.00 9.85 C ATOM 192 C THR A 12 -1.942 -11.567 3.829 1.00 11.66 C ATOM 193 O THR A 12 -2.158 -12.729 3.614 1.00 12.33 O ATOM 194 CB THR A 12 -1.193 -11.756 6.180 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.465 -11.206 7.449 1.00 10.91 O ATOM 196 CG2 THR A 12 0.285 -11.463 5.859 1.00 9.63 C ATOM 0 H THR A 12 -3.882 -12.232 5.649 1.00 9.63 H new ATOM 0 HA THR A 12 -2.011 -9.970 5.371 1.00 9.85 H new ATOM 0 HB THR A 12 -1.313 -12.835 6.083 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.270 -11.871 8.142 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.923 -12.010 6.553 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.505 -11.777 4.839 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.474 -10.394 5.958 1.00 9.63 H new ATOM 204 N ILE A 13 -1.535 -10.705 2.905 1.00 10.42 N ATOM 205 CA ILE A 13 -1.178 -11.008 1.526 1.00 11.84 C ATOM 206 C ILE A 13 0.224 -10.537 1.358 1.00 10.55 C ATOM 207 O ILE A 13 0.632 -9.550 2.033 1.00 11.92 O ATOM 208 CB ILE A 13 -2.110 -10.433 0.488 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.165 -8.850 0.359 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.576 -10.976 0.651 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.207 -8.247 -0.595 1.00 16.46 C ATOM 0 H ILE A 13 -1.440 -9.711 3.114 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.272 -12.080 1.353 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.654 -10.784 -0.438 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.342 -8.439 1.353 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.181 -8.505 0.042 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.214 -10.537 -0.116 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.576 -12.061 0.546 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.956 -10.707 1.637 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.128 -7.160 -0.580 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.027 -8.610 -1.607 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.206 -8.543 -0.276 1.00 16.46 H new ATOM 223 N THR A 14 0.997 -11.125 0.442 1.00 9.39 N ATOM 224 CA THR A 14 2.368 -10.733 0.117 1.00 9.63 C ATOM 225 C THR A 14 2.488 -10.372 -1.321 1.00 11.20 C ATOM 226 O THR A 14 2.104 -11.155 -2.174 1.00 11.63 O ATOM 227 CB THR A 14 3.228 -11.985 0.268 1.00 10.38 C ATOM 228 OG1 THR A 14 3.117 -12.629 1.538 1.00 16.30 O ATOM 229 CG2 THR A 14 4.693 -11.549 0.171 1.00 11.66 C ATOM 0 H THR A 14 0.672 -11.916 -0.114 1.00 9.39 H new ATOM 0 HA THR A 14 2.658 -9.898 0.755 1.00 9.63 H new ATOM 0 HB THR A 14 2.893 -12.679 -0.503 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.736 -12.211 2.172 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.340 -12.420 0.275 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.870 -11.079 -0.797 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.914 -10.836 0.966 1.00 11.66 H new ATOM 237 N LEU A 15 2.990 -9.166 -1.639 1.00 8.29 N ATOM 238 CA LEU A 15 3.049 -8.631 -2.990 1.00 9.03 C ATOM 239 C LEU A 15 4.475 -8.594 -3.308 1.00 8.59 C ATOM 240 O LEU A 15 5.375 -8.483 -2.449 1.00 7.79 O ATOM 241 CB LEU A 15 2.432 -7.249 -3.100 1.00 11.08 C ATOM 242 CG LEU A 15 1.013 -7.092 -2.661 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.645 -5.594 -2.744 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.012 -7.969 -3.437 1.00 15.27 C ATOM 0 H LEU A 15 3.372 -8.529 -0.940 1.00 8.29 H new ATOM 0 HA LEU A 15 2.476 -9.247 -3.683 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.043 -6.560 -2.517 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.499 -6.932 -4.141 1.00 11.08 H new ATOM 0 HG LEU A 15 0.938 -7.448 -1.634 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.389 -5.455 -2.428 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.304 -5.021 -2.092 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.760 -5.248 -3.771 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.995 -7.795 -3.057 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.049 -7.714 -4.496 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.272 -9.020 -3.308 1.00 15.27 H new ATOM 256 N GLU A 16 4.768 -8.658 -4.628 1.00 11.04 N ATOM 257 CA GLU A 16 6.094 -8.429 -5.133 1.00 11.50 C ATOM 258 C GLU A 16 6.230 -7.023 -5.754 1.00 10.13 C ATOM 259 O GLU A 16 5.572 -6.738 -6.741 1.00 9.83 O ATOM 260 CB GLU A 16 6.379 -9.540 -6.196 1.00 17.22 C ATOM 261 CG GLU A 16 7.676 -9.506 -7.027 1.00 23.33 C ATOM 262 CD GLU A 16 8.938 -9.642 -6.175 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.071 -10.565 -5.298 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.784 -8.758 -6.378 1.00 28.86 O ATOM 0 H GLU A 16 4.079 -8.870 -5.349 1.00 11.04 H new ATOM 0 HA GLU A 16 6.819 -8.475 -4.320 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.354 -10.498 -5.676 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.545 -9.536 -6.898 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.652 -10.312 -7.761 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.720 -8.570 -7.583 1.00 23.33 H new ATOM 271 N VAL A 17 7.106 -6.111 -5.222 1.00 8.99 N ATOM 272 CA VAL A 17 7.352 -4.727 -5.653 1.00 8.85 C ATOM 273 C VAL A 17 8.778 -4.458 -5.906 1.00 8.04 C ATOM 274 O VAL A 17 9.635 -5.264 -5.670 1.00 8.99 O ATOM 275 CB VAL A 17 6.768 -3.721 -4.700 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.263 -3.875 -4.518 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.413 -3.771 -3.277 1.00 10.54 C ATOM 0 H VAL A 17 7.692 -6.359 -4.425 1.00 8.99 H new ATOM 0 HA VAL A 17 6.832 -4.614 -6.604 1.00 8.85 H new ATOM 0 HB VAL A 17 6.991 -2.764 -5.172 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.902 -3.121 -3.819 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.765 -3.747 -5.479 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.044 -4.868 -4.125 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.946 -3.020 -2.639 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.262 -4.760 -2.844 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.481 -3.568 -3.354 1.00 10.54 H new ATOM 287 N GLU A 18 9.097 -3.270 -6.443 1.00 7.29 N ATOM 288 CA GLU A 18 10.430 -2.778 -6.469 1.00 7.08 C ATOM 289 C GLU A 18 10.467 -1.482 -5.668 1.00 6.45 C ATOM 290 O GLU A 18 9.471 -0.746 -5.704 1.00 5.28 O ATOM 291 CB GLU A 18 10.982 -2.584 -7.839 1.00 10.28 C ATOM 292 CG GLU A 18 11.139 -3.869 -8.614 1.00 12.65 C ATOM 293 CD GLU A 18 12.191 -4.861 -8.104 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.334 -4.439 -7.796 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.885 -6.049 -7.872 1.00 14.33 O ATOM 0 H GLU A 18 8.414 -2.642 -6.866 1.00 7.29 H new ATOM 0 HA GLU A 18 11.076 -3.533 -6.022 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.327 -1.912 -8.394 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.952 -2.093 -7.765 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.174 -4.376 -8.630 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.383 -3.616 -9.646 1.00 12.65 H new ATOM 302 N PRO A 19 11.538 -1.102 -4.946 1.00 7.24 N ATOM 303 CA PRO A 19 11.592 0.091 -4.084 1.00 7.07 C ATOM 304 C PRO A 19 11.468 1.390 -4.833 1.00 6.65 C ATOM 305 O PRO A 19 11.176 2.432 -4.262 1.00 6.37 O ATOM 306 CB PRO A 19 12.978 -0.061 -3.359 1.00 7.61 C ATOM 307 CG PRO A 19 13.819 -0.814 -4.372 1.00 8.16 C ATOM 308 CD PRO A 19 12.853 -1.841 -4.926 1.00 7.49 C ATOM 0 HA PRO A 19 10.748 0.139 -3.396 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.413 0.908 -3.115 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.885 -0.613 -2.424 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.197 -0.154 -5.153 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.685 -1.285 -3.907 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.144 -2.171 -5.923 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.806 -2.730 -4.297 1.00 7.49 H new ATOM 316 N SER A 20 11.658 1.408 -6.183 1.00 6.80 N ATOM 317 CA SER A 20 11.383 2.518 -7.145 1.00 6.28 C ATOM 318 C SER A 20 9.909 2.708 -7.424 1.00 8.45 C ATOM 319 O SER A 20 9.503 3.755 -7.943 1.00 7.26 O ATOM 320 CB SER A 20 12.240 2.256 -8.416 1.00 8.57 C ATOM 321 OG SER A 20 12.273 0.872 -8.661 1.00 11.13 O ATOM 0 H SER A 20 12.034 0.590 -6.663 1.00 6.80 H new ATOM 0 HA SER A 20 11.675 3.474 -6.709 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.816 2.781 -9.272 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.251 2.639 -8.276 1.00 8.57 H new ATOM 0 HG SER A 20 12.809 0.694 -9.462 1.00 11.13 H new ATOM 327 N ASP A 21 8.991 1.753 -7.138 1.00 7.50 N ATOM 328 CA ASP A 21 7.536 1.827 -7.273 1.00 7.70 C ATOM 329 C ASP A 21 6.925 2.902 -6.307 1.00 7.08 C ATOM 330 O ASP A 21 7.325 3.052 -5.156 1.00 8.11 O ATOM 331 CB ASP A 21 6.885 0.456 -7.014 1.00 11.00 C ATOM 332 CG ASP A 21 7.305 -0.608 -8.004 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.731 -0.293 -9.158 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.154 -1.803 -7.633 1.00 14.36 O ATOM 0 H ASP A 21 9.283 0.844 -6.780 1.00 7.50 H new ATOM 0 HA ASP A 21 7.323 2.127 -8.299 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.141 0.126 -6.007 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.801 0.565 -7.048 1.00 11.00 H new ATOM 339 N THR A 22 5.901 3.608 -6.809 1.00 5.37 N ATOM 340 CA THR A 22 5.002 4.454 -5.970 1.00 6.01 C ATOM 341 C THR A 22 4.004 3.701 -5.211 1.00 8.01 C ATOM 342 O THR A 22 3.685 2.525 -5.454 1.00 8.11 O ATOM 343 CB THR A 22 4.197 5.439 -6.802 1.00 8.92 C ATOM 344 OG1 THR A 22 3.383 4.836 -7.755 1.00 10.22 O ATOM 345 CG2 THR A 22 5.116 6.466 -7.453 1.00 9.65 C ATOM 0 H THR A 22 5.663 3.617 -7.801 1.00 5.37 H new ATOM 0 HA THR A 22 5.699 4.950 -5.295 1.00 6.01 H new ATOM 0 HB THR A 22 3.524 5.941 -6.107 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.894 5.525 -8.251 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.522 7.163 -8.045 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.655 7.014 -6.680 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.830 5.957 -8.101 1.00 9.65 H new ATOM 353 N ILE A 23 3.443 4.459 -4.253 1.00 8.32 N ATOM 354 CA ILE A 23 2.374 3.966 -3.480 1.00 9.92 C ATOM 355 C ILE A 23 1.117 3.638 -4.324 1.00 10.01 C ATOM 356 O ILE A 23 0.522 2.571 -4.138 1.00 8.71 O ATOM 357 CB ILE A 23 1.975 4.989 -2.416 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.197 5.430 -1.576 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.810 4.428 -1.490 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.988 4.268 -0.903 1.00 12.30 C ATOM 0 H ILE A 23 3.736 5.408 -4.023 1.00 8.32 H new ATOM 0 HA ILE A 23 2.732 3.043 -3.025 1.00 9.92 H new ATOM 0 HB ILE A 23 1.594 5.871 -2.930 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.878 5.989 -2.218 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.857 6.115 -0.800 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.547 5.177 -0.743 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.064 4.202 -2.101 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.148 3.520 -0.991 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.825 4.677 -0.337 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.328 3.721 -0.230 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.365 3.592 -1.671 1.00 12.30 H new ATOM 372 N GLU A 24 0.754 4.485 -5.264 1.00 9.54 N ATOM 373 CA GLU A 24 -0.241 4.276 -6.327 1.00 11.81 C ATOM 374 C GLU A 24 -0.016 3.107 -7.244 1.00 11.14 C ATOM 375 O GLU A 24 -1.044 2.523 -7.627 1.00 10.62 O ATOM 376 CB GLU A 24 -0.316 5.551 -7.213 1.00 19.24 C ATOM 377 CG GLU A 24 -1.424 5.471 -8.308 1.00 27.76 C ATOM 378 CD GLU A 24 -1.316 6.668 -9.245 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.231 6.902 -9.792 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.278 7.500 -9.320 1.00 36.51 O ATOM 0 H GLU A 24 1.172 5.414 -5.320 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.162 4.058 -5.786 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.503 6.417 -6.578 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.650 5.710 -7.693 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.322 4.545 -8.874 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.409 5.452 -7.841 1.00 27.76 H new ATOM 387 N ASN A 25 1.280 2.733 -7.529 1.00 9.43 N ATOM 388 CA ASN A 25 1.635 1.531 -8.285 1.00 10.96 C ATOM 389 C ASN A 25 1.329 0.249 -7.446 1.00 9.68 C ATOM 390 O ASN A 25 0.687 -0.706 -7.886 1.00 9.33 O ATOM 391 CB ASN A 25 3.088 1.672 -8.730 1.00 16.78 C ATOM 392 CG ASN A 25 3.376 0.639 -9.836 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.794 -0.489 -9.598 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.332 1.105 -11.084 1.00 24.70 N ATOM 0 H ASN A 25 2.090 3.275 -7.229 1.00 9.43 H new ATOM 0 HA ASN A 25 1.029 1.421 -9.184 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.272 2.681 -9.100 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.758 1.515 -7.884 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.649 0.521 -11.858 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.981 2.046 -11.265 1.00 24.70 H new ATOM 401 N VAL A 26 1.748 0.254 -6.184 1.00 6.52 N ATOM 402 CA VAL A 26 1.374 -0.765 -5.200 1.00 5.53 C ATOM 403 C VAL A 26 -0.124 -0.869 -5.015 1.00 4.42 C ATOM 404 O VAL A 26 -0.710 -1.972 -4.976 1.00 3.40 O ATOM 405 CB VAL A 26 2.038 -0.543 -3.880 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.629 -1.647 -2.907 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.569 -0.556 -4.204 1.00 8.12 C ATOM 0 H VAL A 26 2.365 0.974 -5.808 1.00 6.52 H new ATOM 0 HA VAL A 26 1.729 -1.712 -5.608 1.00 5.53 H new ATOM 0 HB VAL A 26 1.755 0.393 -3.398 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.115 -1.483 -1.945 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.547 -1.633 -2.774 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.933 -2.615 -3.306 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.136 -0.399 -3.287 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.841 -1.518 -4.639 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.798 0.240 -4.913 1.00 8.12 H new ATOM 417 N LYS A 27 -0.875 0.230 -4.889 1.00 2.64 N ATOM 418 CA LYS A 27 -2.288 0.204 -4.749 1.00 4.14 C ATOM 419 C LYS A 27 -2.937 -0.472 -6.027 1.00 5.58 C ATOM 420 O LYS A 27 -3.841 -1.332 -5.966 1.00 4.11 O ATOM 421 CB LYS A 27 -2.938 1.614 -4.459 1.00 3.97 C ATOM 422 CG LYS A 27 -2.673 2.252 -3.123 1.00 7.45 C ATOM 423 CD LYS A 27 -3.554 3.504 -2.939 1.00 9.02 C ATOM 424 CE LYS A 27 -3.242 4.663 -3.915 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.021 5.814 -3.686 1.00 15.47 N ATOM 0 H LYS A 27 -0.483 1.172 -4.884 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.502 -0.392 -3.862 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.598 2.304 -5.232 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.017 1.514 -4.573 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.875 1.537 -2.325 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.621 2.526 -3.046 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.599 3.217 -3.059 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.438 3.866 -1.917 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.187 4.925 -3.831 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.405 4.321 -4.937 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.750 6.557 -4.362 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.027 5.583 -3.810 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.861 6.154 -2.716 1.00 15.47 H new ATOM 439 N ALA A 28 -2.400 -0.134 -7.220 1.00 6.61 N ATOM 440 CA ALA A 28 -2.793 -0.812 -8.473 1.00 7.74 C ATOM 441 C ALA A 28 -2.465 -2.311 -8.435 1.00 9.17 C ATOM 442 O ALA A 28 -3.293 -3.082 -8.907 1.00 11.45 O ATOM 443 CB ALA A 28 -2.064 -0.212 -9.675 1.00 7.68 C ATOM 0 H ALA A 28 -1.700 0.598 -7.341 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.869 -0.671 -8.570 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.372 -0.730 -10.583 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.311 0.846 -9.759 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.988 -0.324 -9.541 1.00 7.68 H new ATOM 449 N LYS A 29 -1.354 -2.731 -7.864 1.00 8.96 N ATOM 450 CA LYS A 29 -1.078 -4.134 -7.651 1.00 7.90 C ATOM 451 C LYS A 29 -2.123 -4.788 -6.704 1.00 6.92 C ATOM 452 O LYS A 29 -2.623 -5.902 -6.911 1.00 6.87 O ATOM 453 CB LYS A 29 0.328 -4.341 -7.113 1.00 10.28 C ATOM 454 CG LYS A 29 0.753 -5.819 -7.095 1.00 14.94 C ATOM 455 CD LYS A 29 2.288 -6.063 -7.256 1.00 19.69 C ATOM 456 CE LYS A 29 2.767 -5.903 -8.690 1.00 22.63 C ATOM 457 NZ LYS A 29 4.220 -5.680 -8.751 1.00 24.98 N ATOM 0 H LYS A 29 -0.617 -2.107 -7.535 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.152 -4.626 -8.621 1.00 7.90 H new ATOM 0 HB2 LYS A 29 1.031 -3.774 -7.723 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.387 -3.939 -6.101 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.425 -6.265 -6.156 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.231 -6.342 -7.896 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.830 -5.366 -6.618 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.529 -7.067 -6.908 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.510 -6.795 -9.262 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.249 -5.065 -9.156 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.577 -5.973 -9.683 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.423 -4.671 -8.604 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.688 -6.239 -8.009 1.00 24.98 H new ATOM 471 N ILE A 30 -2.555 -4.019 -5.650 1.00 4.57 N ATOM 472 CA ILE A 30 -3.634 -4.496 -4.744 1.00 5.58 C ATOM 473 C ILE A 30 -5.014 -4.586 -5.401 1.00 7.26 C ATOM 474 O ILE A 30 -5.790 -5.497 -5.260 1.00 9.46 O ATOM 475 CB ILE A 30 -3.672 -3.716 -3.386 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.327 -3.790 -2.613 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.779 -4.301 -2.477 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.162 -2.765 -1.541 1.00 2.00 C ATOM 0 H ILE A 30 -2.181 -3.098 -5.420 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.363 -5.526 -4.512 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.869 -2.673 -3.633 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.235 -4.780 -2.166 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.509 -3.685 -3.325 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.801 -3.755 -1.534 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.745 -4.207 -2.974 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.572 -5.353 -2.282 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.194 -2.896 -1.058 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.217 -1.768 -1.979 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.955 -2.881 -0.802 1.00 2.00 H new ATOM 490 N GLN A 31 -5.343 -3.611 -6.242 1.00 7.06 N ATOM 491 CA GLN A 31 -6.513 -3.622 -7.135 1.00 8.67 C ATOM 492 C GLN A 31 -6.516 -4.879 -8.035 1.00 10.90 C ATOM 493 O GLN A 31 -7.471 -5.640 -7.997 1.00 9.63 O ATOM 494 CB GLN A 31 -6.599 -2.389 -7.979 1.00 9.12 C ATOM 495 CG GLN A 31 -7.971 -2.264 -8.781 1.00 10.76 C ATOM 496 CD GLN A 31 -7.982 -1.036 -9.631 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.964 -0.544 -10.115 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.219 -0.514 -9.896 1.00 14.76 N ATOM 0 H GLN A 31 -4.788 -2.759 -6.329 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.392 -3.644 -6.491 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.478 -1.513 -7.342 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.771 -2.385 -8.688 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.113 -3.145 -9.407 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.805 -2.233 -8.080 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.050 -0.938 -9.484 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.310 0.299 -10.506 1.00 14.76 H new ATOM 507 N ASP A 32 -5.417 -5.245 -8.801 1.00 10.93 N ATOM 508 CA ASP A 32 -5.221 -6.586 -9.396 1.00 14.01 C ATOM 509 C ASP A 32 -5.637 -7.834 -8.530 1.00 14.04 C ATOM 510 O ASP A 32 -6.476 -8.693 -8.888 1.00 13.39 O ATOM 511 CB ASP A 32 -3.750 -6.657 -9.905 1.00 18.01 C ATOM 512 CG ASP A 32 -3.533 -7.560 -11.037 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.131 -7.303 -12.144 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.790 -8.561 -10.882 1.00 26.29 O ATOM 0 H ASP A 32 -4.655 -4.600 -9.009 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.937 -6.675 -10.213 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.431 -5.655 -10.192 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.110 -6.971 -9.080 1.00 18.01 H new ATOM 519 N LYS A 33 -5.150 -7.857 -7.306 1.00 14.22 N ATOM 520 CA LYS A 33 -5.496 -8.925 -6.374 1.00 14.00 C ATOM 521 C LYS A 33 -6.914 -8.822 -5.752 1.00 12.37 C ATOM 522 O LYS A 33 -7.648 -9.840 -5.824 1.00 12.17 O ATOM 523 CB LYS A 33 -4.578 -8.796 -5.183 1.00 18.62 C ATOM 524 CG LYS A 33 -3.091 -9.059 -5.454 1.00 24.00 C ATOM 525 CD LYS A 33 -2.911 -10.616 -5.329 1.00 27.61 C ATOM 526 CE LYS A 33 -1.457 -11.103 -5.215 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.492 -12.574 -4.931 1.00 30.06 N ATOM 0 H LYS A 33 -4.515 -7.153 -6.929 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.425 -9.848 -6.950 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.681 -7.790 -4.776 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.915 -9.488 -4.412 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.805 -8.709 -6.446 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.462 -8.532 -4.736 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.461 -10.960 -4.453 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.368 -11.089 -6.198 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.913 -10.904 -6.139 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.937 -10.572 -4.418 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.520 -12.935 -4.848 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.002 -12.744 -4.040 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.979 -13.066 -5.707 1.00 30.06 H new ATOM 541 N GLU A 34 -7.318 -7.664 -5.199 1.00 10.11 N ATOM 542 CA GLU A 34 -8.497 -7.585 -4.312 1.00 10.07 C ATOM 543 C GLU A 34 -9.680 -6.780 -4.905 1.00 9.32 C ATOM 544 O GLU A 34 -10.771 -6.834 -4.330 1.00 11.61 O ATOM 545 CB GLU A 34 -8.160 -6.860 -2.983 1.00 14.77 C ATOM 546 CG GLU A 34 -6.983 -7.559 -2.244 1.00 18.75 C ATOM 547 CD GLU A 34 -7.372 -8.853 -1.676 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.133 -8.876 -0.692 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.919 -9.942 -2.072 1.00 21.95 O ATOM 0 H GLU A 34 -6.848 -6.771 -5.349 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.778 -8.629 -4.171 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.899 -5.822 -3.188 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.040 -6.846 -2.340 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.156 -7.704 -2.939 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.620 -6.909 -1.447 1.00 18.75 H new ATOM 556 N GLY A 35 -9.584 -6.225 -6.131 1.00 7.22 N ATOM 557 CA GLY A 35 -10.716 -5.568 -6.732 1.00 6.29 C ATOM 558 C GLY A 35 -11.088 -4.217 -6.237 1.00 6.93 C ATOM 559 O GLY A 35 -12.047 -3.594 -6.666 1.00 7.41 O ATOM 0 H GLY A 35 -8.738 -6.229 -6.701 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.526 -5.490 -7.802 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.582 -6.218 -6.609 1.00 6.29 H new ATOM 563 N ILE A 36 -10.294 -3.709 -5.349 1.00 5.86 N ATOM 564 CA ILE A 36 -10.602 -2.495 -4.694 1.00 6.07 C ATOM 565 C ILE A 36 -10.098 -1.271 -5.423 1.00 6.36 C ATOM 566 O ILE A 36 -8.931 -1.135 -5.615 1.00 6.18 O ATOM 567 CB ILE A 36 -9.996 -2.381 -3.391 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.319 -3.656 -2.446 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.439 -1.098 -2.636 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.290 -3.631 -1.317 1.00 9.49 C ATOM 0 H ILE A 36 -9.412 -4.133 -5.062 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.690 -2.529 -4.647 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.925 -2.333 -3.587 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.332 -3.598 -2.049 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.252 -4.585 -3.012 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.953 -1.063 -1.661 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.155 -0.219 -3.215 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.521 -1.110 -2.502 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.464 -4.474 -0.648 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.287 -3.702 -1.737 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.384 -2.699 -0.759 1.00 9.49 H new ATOM 582 N PRO A 37 -10.877 -0.211 -5.817 1.00 8.65 N ATOM 583 CA PRO A 37 -10.304 0.995 -6.534 1.00 9.18 C ATOM 584 C PRO A 37 -9.191 1.677 -5.776 1.00 9.85 C ATOM 585 O PRO A 37 -9.430 1.814 -4.577 1.00 8.51 O ATOM 586 CB PRO A 37 -11.499 1.942 -6.745 1.00 11.42 C ATOM 587 CG PRO A 37 -12.678 1.023 -6.645 1.00 9.27 C ATOM 588 CD PRO A 37 -12.306 -0.062 -5.615 1.00 8.33 C ATOM 0 HA PRO A 37 -9.838 0.692 -7.471 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.532 2.725 -5.988 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.455 2.438 -7.715 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.568 1.568 -6.329 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.904 0.576 -7.613 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.542 0.247 -4.597 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.841 -0.994 -5.797 1.00 8.33 H new ATOM 596 N PRO A 38 -8.041 2.073 -6.281 1.00 8.71 N ATOM 597 CA PRO A 38 -6.963 2.778 -5.497 1.00 9.08 C ATOM 598 C PRO A 38 -7.304 4.114 -4.802 1.00 9.28 C ATOM 599 O PRO A 38 -6.595 4.564 -3.931 1.00 6.50 O ATOM 600 CB PRO A 38 -5.887 3.152 -6.547 1.00 10.31 C ATOM 601 CG PRO A 38 -5.983 1.958 -7.458 1.00 10.81 C ATOM 602 CD PRO A 38 -7.492 1.652 -7.498 1.00 12.00 C ATOM 0 HA PRO A 38 -6.703 2.090 -4.692 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.113 4.087 -7.060 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.896 3.262 -6.107 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.593 2.179 -8.451 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.413 1.113 -7.072 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.966 2.170 -8.332 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.663 0.586 -7.647 1.00 12.00 H new ATOM 610 N ASP A 39 -8.327 4.823 -5.277 1.00 11.20 N ATOM 611 CA ASP A 39 -8.762 6.015 -4.603 1.00 14.96 C ATOM 612 C ASP A 39 -9.348 5.661 -3.229 1.00 13.99 C ATOM 613 O ASP A 39 -9.118 6.398 -2.311 1.00 13.75 O ATOM 614 CB ASP A 39 -9.671 6.916 -5.466 1.00 24.16 C ATOM 615 CG ASP A 39 -8.845 7.612 -6.527 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.807 8.238 -6.169 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.304 7.607 -7.703 1.00 34.22 O ATOM 0 H ASP A 39 -8.856 4.585 -6.116 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.886 6.640 -4.428 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.452 6.318 -5.935 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.169 7.654 -4.837 1.00 24.16 H new ATOM 622 N GLN A 40 -10.127 4.558 -3.143 1.00 11.60 N ATOM 623 CA GLN A 40 -10.659 4.020 -1.872 1.00 10.76 C ATOM 624 C GLN A 40 -9.542 3.525 -0.973 1.00 8.01 C ATOM 625 O GLN A 40 -9.558 3.800 0.188 1.00 8.96 O ATOM 626 CB GLN A 40 -11.695 2.875 -2.093 1.00 11.14 C ATOM 627 CG GLN A 40 -12.332 2.114 -0.866 1.00 14.85 C ATOM 628 CD GLN A 40 -13.187 0.931 -1.260 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.086 -0.210 -0.795 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.169 1.148 -2.153 1.00 18.16 N ATOM 0 H GLN A 40 -10.405 4.014 -3.960 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.173 4.849 -1.386 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.518 3.295 -2.672 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.214 2.125 -2.721 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.533 1.770 -0.209 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.939 2.814 -0.291 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.290 2.074 -2.563 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.793 0.386 -2.420 1.00 18.16 H new ATOM 639 N GLN A 41 -8.551 2.762 -1.480 1.00 6.52 N ATOM 640 CA GLN A 41 -7.574 2.221 -0.578 1.00 3.87 C ATOM 641 C GLN A 41 -6.693 3.315 0.036 1.00 4.79 C ATOM 642 O GLN A 41 -6.293 4.315 -0.569 1.00 6.34 O ATOM 643 CB GLN A 41 -6.508 1.404 -1.341 1.00 4.20 C ATOM 644 CG GLN A 41 -7.132 0.212 -2.066 1.00 3.20 C ATOM 645 CD GLN A 41 -6.014 -0.483 -2.854 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.879 -0.694 -2.390 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.379 -0.874 -4.074 1.00 7.13 N ATOM 0 H GLN A 41 -8.427 2.528 -2.465 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.161 1.657 0.147 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.003 2.046 -2.062 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.750 1.051 -0.642 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.584 -0.477 -1.353 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.925 0.543 -2.736 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.321 -0.678 -4.412 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.716 -1.369 -4.671 1.00 7.13 H new ATOM 656 N ARG A 42 -6.281 3.078 1.312 1.00 5.73 N ATOM 657 CA ARG A 42 -5.148 3.822 1.951 1.00 6.97 C ATOM 658 C ARG A 42 -4.116 2.898 2.478 1.00 7.15 C ATOM 659 O ARG A 42 -4.398 1.838 2.998 1.00 7.33 O ATOM 660 CB ARG A 42 -5.747 4.721 3.009 1.00 13.23 C ATOM 661 CG ARG A 42 -6.537 5.968 2.440 1.00 21.27 C ATOM 662 CD ARG A 42 -7.026 6.852 3.560 1.00 26.14 C ATOM 663 NE ARG A 42 -7.603 8.002 2.853 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.551 8.770 3.379 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.097 8.576 4.600 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.120 9.718 2.675 1.00 36.39 N ATOM 0 H ARG A 42 -6.712 2.381 1.920 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.618 4.433 1.220 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.422 4.131 3.629 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.948 5.079 3.659 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.890 6.541 1.775 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.384 5.626 1.845 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.768 6.346 4.178 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.212 7.152 4.220 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.261 8.221 1.917 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.783 7.799 5.181 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.823 9.207 4.940 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.837 9.875 1.708 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.846 10.299 3.094 1.00 36.39 H new ATOM 680 N LEU A 43 -2.858 3.293 2.307 1.00 4.65 N ATOM 681 CA LEU A 43 -1.724 2.528 2.857 1.00 3.51 C ATOM 682 C LEU A 43 -1.121 3.225 4.025 1.00 5.56 C ATOM 683 O LEU A 43 -0.991 4.458 4.047 1.00 4.19 O ATOM 684 CB LEU A 43 -0.595 2.224 1.812 1.00 3.74 C ATOM 685 CG LEU A 43 -0.967 1.451 0.437 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.298 0.823 -0.122 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.048 0.358 0.582 1.00 6.41 C ATOM 0 H LEU A 43 -2.590 4.134 1.795 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.152 1.574 3.163 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.138 3.175 1.539 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.171 1.637 2.320 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.389 2.201 -0.232 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.065 0.298 -1.048 1.00 9.55 H new ATOM 0 HD12 LEU A 43 1.034 1.602 -0.322 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.705 0.117 0.602 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.231 -0.104 -0.388 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.706 -0.400 1.286 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.971 0.806 0.950 1.00 6.41 H new ATOM 699 N ILE A 44 -0.754 2.452 5.121 1.00 4.58 N ATOM 700 CA ILE A 44 -0.138 2.997 6.334 1.00 5.55 C ATOM 701 C ILE A 44 1.113 2.250 6.632 1.00 5.46 C ATOM 702 O ILE A 44 1.236 1.045 6.557 1.00 6.04 O ATOM 703 CB ILE A 44 -1.091 2.975 7.509 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.244 4.021 7.317 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.429 3.066 8.894 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.381 3.857 8.379 1.00 13.90 C ATOM 0 H ILE A 44 -0.890 1.442 5.155 1.00 4.58 H new ATOM 0 HA ILE A 44 0.108 4.044 6.158 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.529 1.977 7.507 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.832 5.028 7.382 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.666 3.913 6.318 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.197 3.042 9.667 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.248 2.223 9.030 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.132 3.998 8.969 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.154 4.604 8.202 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.814 2.860 8.297 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.968 3.992 9.378 1.00 13.90 H new ATOM 718 N PHE A 45 2.133 3.056 7.048 1.00 6.75 N ATOM 719 CA PHE A 45 3.373 2.598 7.524 1.00 4.70 C ATOM 720 C PHE A 45 4.081 3.630 8.424 1.00 6.34 C ATOM 721 O PHE A 45 3.984 4.827 8.143 1.00 5.45 O ATOM 722 CB PHE A 45 4.307 2.110 6.309 1.00 5.51 C ATOM 723 CG PHE A 45 5.737 1.761 6.633 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.735 2.759 6.574 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.091 0.450 6.982 1.00 6.86 C ATOM 726 CE1 PHE A 45 8.100 2.460 6.621 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.411 0.174 7.286 1.00 6.68 C ATOM 728 CZ PHE A 45 8.419 1.153 7.062 1.00 6.84 C ATOM 0 H PHE A 45 2.062 4.073 7.041 1.00 6.75 H new ATOM 0 HA PHE A 45 3.177 1.735 8.160 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.841 1.235 5.856 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.314 2.895 5.553 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.432 3.792 6.489 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.345 -0.331 7.013 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.858 3.176 6.340 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.678 -0.789 7.695 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.453 0.893 7.233 1.00 6.84 H new ATOM 738 N ALA A 46 4.641 3.166 9.597 1.00 6.53 N ATOM 739 CA ALA A 46 5.358 3.951 10.591 1.00 7.15 C ATOM 740 C ALA A 46 4.561 5.158 11.101 1.00 9.00 C ATOM 741 O ALA A 46 5.067 6.269 11.140 1.00 11.15 O ATOM 742 CB ALA A 46 6.799 4.253 10.083 1.00 8.99 C ATOM 0 H ALA A 46 4.584 2.182 9.858 1.00 6.53 H new ATOM 0 HA ALA A 46 5.475 3.359 11.499 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.332 4.841 10.830 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.329 3.316 9.913 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.746 4.814 9.150 1.00 8.99 H new ATOM 748 N GLY A 47 3.289 4.971 11.377 1.00 9.35 N ATOM 749 CA GLY A 47 2.375 5.994 11.811 1.00 11.68 C ATOM 750 C GLY A 47 2.058 6.955 10.678 1.00 11.14 C ATOM 751 O GLY A 47 1.302 7.895 10.923 1.00 13.93 O ATOM 0 H GLY A 47 2.847 4.055 11.300 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.455 5.535 12.172 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.808 6.542 12.648 1.00 11.68 H new ATOM 755 N LYS A 48 2.505 6.808 9.402 1.00 10.47 N ATOM 756 CA LYS A 48 2.196 7.746 8.335 1.00 8.82 C ATOM 757 C LYS A 48 1.195 7.101 7.440 1.00 7.68 C ATOM 758 O LYS A 48 1.245 5.950 7.172 1.00 6.47 O ATOM 759 CB LYS A 48 3.476 8.038 7.449 1.00 9.74 C ATOM 760 CG LYS A 48 4.795 8.311 8.238 1.00 14.14 C ATOM 761 CD LYS A 48 5.970 8.708 7.410 1.00 16.32 C ATOM 762 CE LYS A 48 7.138 8.930 8.381 1.00 20.04 C ATOM 763 NZ LYS A 48 8.392 8.964 7.658 1.00 23.92 N ATOM 0 H LYS A 48 3.090 6.028 9.103 1.00 10.47 H new ATOM 0 HA LYS A 48 1.834 8.674 8.778 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.639 7.188 6.787 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.268 8.900 6.815 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.605 9.098 8.968 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.055 7.413 8.798 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.212 7.932 6.684 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.757 9.616 6.846 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.997 9.865 8.923 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.160 8.132 9.123 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.174 9.115 8.327 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.531 8.061 7.161 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.373 9.741 6.967 1.00 23.92 H new ATOM 777 N GLN A 49 0.269 7.836 6.876 1.00 8.89 N ATOM 778 CA GLN A 49 -0.536 7.412 5.730 1.00 7.18 C ATOM 779 C GLN A 49 0.163 7.844 4.432 1.00 8.23 C ATOM 780 O GLN A 49 0.368 9.035 4.222 1.00 9.70 O ATOM 781 CB GLN A 49 -1.794 8.261 5.904 1.00 11.67 C ATOM 782 CG GLN A 49 -2.788 7.892 4.833 1.00 15.82 C ATOM 783 CD GLN A 49 -4.076 8.689 5.165 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.559 8.758 6.290 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.564 9.431 4.148 1.00 20.67 N ATOM 0 H GLN A 49 0.039 8.775 7.202 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.709 6.337 5.680 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.226 8.096 6.891 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.545 9.320 5.838 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.412 8.151 3.843 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.981 6.819 4.830 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.148 9.359 3.219 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.348 10.063 4.308 1.00 20.67 H new ATOM 794 N LEU A 50 0.423 6.922 3.462 1.00 6.51 N ATOM 795 CA LEU A 50 1.348 7.137 2.374 1.00 7.41 C ATOM 796 C LEU A 50 0.691 7.820 1.169 1.00 8.27 C ATOM 797 O LEU A 50 -0.333 7.394 0.642 1.00 8.34 O ATOM 798 CB LEU A 50 1.968 5.774 2.076 1.00 7.13 C ATOM 799 CG LEU A 50 2.558 4.970 3.236 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.178 3.662 2.757 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.601 5.778 4.054 1.00 9.11 C ATOM 0 H LEU A 50 -0.023 6.005 3.438 1.00 6.51 H new ATOM 0 HA LEU A 50 2.133 7.843 2.644 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.203 5.159 1.602 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.759 5.923 1.341 1.00 7.13 H new ATOM 0 HG LEU A 50 1.720 4.742 3.895 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.586 3.119 3.610 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.415 3.054 2.271 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.977 3.877 2.047 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.987 5.159 4.864 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.422 6.076 3.403 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.127 6.667 4.471 1.00 9.11 H new ATOM 813 N GLU A 51 1.194 9.019 0.801 1.00 9.43 N ATOM 814 CA GLU A 51 0.892 9.767 -0.414 1.00 11.90 C ATOM 815 C GLU A 51 1.265 9.115 -1.790 1.00 11.49 C ATOM 816 O GLU A 51 2.342 8.512 -1.962 1.00 9.88 O ATOM 817 CB GLU A 51 1.327 11.282 -0.421 1.00 16.56 C ATOM 818 CG GLU A 51 0.670 11.966 0.803 1.00 26.06 C ATOM 819 CD GLU A 51 0.941 13.436 0.859 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.753 14.111 -0.171 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.186 13.929 1.988 1.00 33.44 O ATOM 0 H GLU A 51 1.864 9.512 1.391 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.194 9.718 -0.340 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.412 11.368 -0.371 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.011 11.766 -1.345 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.407 11.800 0.772 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.038 11.498 1.716 1.00 26.06 H new ATOM 828 N ASP A 52 0.257 9.156 -2.676 1.00 12.71 N ATOM 829 CA ASP A 52 0.281 8.444 -3.971 1.00 16.56 C ATOM 830 C ASP A 52 1.520 8.573 -4.818 1.00 15.83 C ATOM 831 O ASP A 52 1.920 7.584 -5.475 1.00 17.21 O ATOM 832 CB ASP A 52 -0.851 8.919 -4.853 1.00 21.05 C ATOM 833 CG ASP A 52 -2.191 8.665 -4.262 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.547 9.269 -3.175 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.986 7.857 -4.832 1.00 25.82 O ATOM 0 H ASP A 52 -0.601 9.684 -2.517 1.00 12.71 H new ATOM 0 HA ASP A 52 0.213 7.404 -3.653 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.737 9.987 -5.037 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.785 8.420 -5.820 1.00 21.05 H new ATOM 840 N GLY A 53 2.072 9.805 -4.957 1.00 15.00 N ATOM 841 CA GLY A 53 3.111 10.204 -5.857 1.00 11.77 C ATOM 842 C GLY A 53 4.467 9.888 -5.407 1.00 11.10 C ATOM 843 O GLY A 53 5.439 10.054 -6.118 1.00 11.25 O ATOM 0 H GLY A 53 1.755 10.586 -4.383 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.942 9.724 -6.821 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.039 11.279 -6.020 1.00 11.77 H new ATOM 847 N ARG A 54 4.548 9.486 -4.107 1.00 8.53 N ATOM 848 CA ARG A 54 5.841 9.270 -3.380 1.00 9.05 C ATOM 849 C ARG A 54 6.230 7.793 -3.613 1.00 8.96 C ATOM 850 O ARG A 54 5.433 6.989 -3.990 1.00 11.60 O ATOM 851 CB ARG A 54 5.609 9.534 -1.898 1.00 7.97 C ATOM 852 CG ARG A 54 4.890 10.888 -1.672 1.00 9.62 C ATOM 853 CD ARG A 54 5.578 12.179 -2.143 1.00 12.20 C ATOM 854 NE ARG A 54 4.585 13.197 -1.774 1.00 18.23 N ATOM 855 CZ ARG A 54 3.782 13.748 -2.692 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.002 13.573 -4.014 1.00 25.50 N ATOM 857 NH2 ARG A 54 2.826 14.597 -2.216 1.00 23.38 N ATOM 0 H ARG A 54 3.725 9.302 -3.533 1.00 8.53 H new ATOM 0 HA ARG A 54 6.633 9.932 -3.730 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.012 8.728 -1.472 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.564 9.535 -1.373 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.919 10.833 -2.165 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.700 10.986 -0.603 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.534 12.339 -1.644 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.776 12.170 -3.215 1.00 12.20 H new ATOM 0 HE ARG A 54 4.506 13.489 -0.800 1.00 18.23 H new ATOM 0 HH11 ARG A 54 4.793 13.012 -4.329 1.00 25.50 H new ATOM 0 HH12 ARG A 54 3.377 14.002 -4.696 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.757 14.777 -1.214 1.00 23.38 H new ATOM 0 HH22 ARG A 54 2.180 15.051 -2.862 1.00 23.38 H new ATOM 871 N THR A 55 7.491 7.444 -3.481 1.00 9.05 N ATOM 872 CA THR A 55 7.942 6.070 -3.718 1.00 9.03 C ATOM 873 C THR A 55 8.120 5.302 -2.457 1.00 8.15 C ATOM 874 O THR A 55 8.028 5.875 -1.372 1.00 5.91 O ATOM 875 CB THR A 55 9.261 5.941 -4.503 1.00 11.15 C ATOM 876 OG1 THR A 55 10.394 6.521 -3.917 1.00 11.95 O ATOM 877 CG2 THR A 55 8.954 6.586 -5.853 1.00 11.71 C ATOM 0 H THR A 55 8.233 8.089 -3.210 1.00 9.05 H new ATOM 0 HA THR A 55 7.133 5.661 -4.323 1.00 9.03 H new ATOM 0 HB THR A 55 9.545 4.890 -4.553 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.251 7.485 -3.813 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.840 6.542 -6.487 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.136 6.050 -6.335 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.667 7.627 -5.702 1.00 11.71 H new ATOM 885 N LEU A 56 8.364 3.972 -2.559 1.00 6.91 N ATOM 886 CA LEU A 56 8.705 3.092 -1.515 1.00 8.29 C ATOM 887 C LEU A 56 10.003 3.487 -0.820 1.00 8.05 C ATOM 888 O LEU A 56 10.015 3.573 0.412 1.00 10.17 O ATOM 889 CB LEU A 56 8.710 1.612 -1.988 1.00 6.60 C ATOM 890 CG LEU A 56 7.312 0.992 -2.268 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.464 -0.400 -2.890 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.411 0.931 -1.010 1.00 8.64 C ATOM 0 H LEU A 56 8.313 3.493 -3.458 1.00 6.91 H new ATOM 0 HA LEU A 56 7.923 3.179 -0.761 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.308 1.542 -2.897 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.210 1.009 -1.230 1.00 6.60 H new ATOM 0 HG LEU A 56 6.810 1.653 -2.974 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.478 -0.823 -3.081 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.013 -0.321 -3.828 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.010 -1.048 -2.204 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.450 0.488 -1.272 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.894 0.323 -0.245 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.254 1.939 -0.626 1.00 8.64 H new ATOM 904 N SER A 57 11.087 3.825 -1.609 1.00 8.92 N ATOM 905 CA SER A 57 12.421 4.355 -1.133 1.00 9.00 C ATOM 906 C SER A 57 12.256 5.679 -0.350 1.00 9.44 C ATOM 907 O SER A 57 12.998 5.815 0.595 1.00 10.91 O ATOM 908 CB SER A 57 13.319 4.619 -2.331 1.00 10.32 C ATOM 909 OG SER A 57 14.678 4.808 -1.961 1.00 13.59 O ATOM 0 H SER A 57 11.053 3.732 -2.624 1.00 8.92 H new ATOM 0 HA SER A 57 12.860 3.606 -0.475 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.248 3.782 -3.026 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.963 5.503 -2.860 1.00 10.32 H new ATOM 0 HG SER A 57 15.216 4.973 -2.764 1.00 13.59 H new ATOM 915 N ASP A 58 11.311 6.507 -0.732 1.00 9.11 N ATOM 916 CA ASP A 58 11.091 7.784 -0.044 1.00 7.91 C ATOM 917 C ASP A 58 10.685 7.629 1.360 1.00 9.12 C ATOM 918 O ASP A 58 10.989 8.420 2.290 1.00 8.61 O ATOM 919 CB ASP A 58 9.992 8.624 -0.776 1.00 8.41 C ATOM 920 CG ASP A 58 10.504 9.244 -2.056 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.429 10.127 -1.989 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.899 9.001 -3.136 1.00 11.70 O ATOM 0 H ASP A 58 10.678 6.331 -1.512 1.00 9.11 H new ATOM 0 HA ASP A 58 12.054 8.294 -0.066 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.138 7.985 -1.000 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.635 9.410 -0.111 1.00 8.41 H new ATOM 927 N TYR A 59 9.844 6.650 1.708 1.00 7.97 N ATOM 928 CA TYR A 59 9.443 6.431 3.084 1.00 8.45 C ATOM 929 C TYR A 59 10.324 5.386 3.739 1.00 10.98 C ATOM 930 O TYR A 59 10.212 5.226 4.938 1.00 12.95 O ATOM 931 CB TYR A 59 8.094 5.705 3.063 1.00 7.94 C ATOM 932 CG TYR A 59 7.096 6.736 2.772 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.861 7.665 3.739 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.357 6.744 1.606 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.897 8.727 3.549 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.350 7.698 1.376 1.00 6.52 C ATOM 937 CZ TYR A 59 5.164 8.695 2.353 1.00 6.76 C ATOM 938 OH TYR A 59 4.109 9.615 2.128 1.00 7.63 O ATOM 0 H TYR A 59 9.430 5.997 1.043 1.00 7.97 H new ATOM 0 HA TYR A 59 9.465 7.396 3.590 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.082 4.923 2.304 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.893 5.224 4.020 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.407 7.608 4.669 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.557 5.998 0.851 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.750 9.502 4.287 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.742 7.667 0.484 1.00 6.52 H new ATOM 0 HH TYR A 59 3.872 9.615 1.177 1.00 7.63 H new ATOM 948 N ASN A 60 11.275 4.733 2.996 1.00 12.38 N ATOM 949 CA ASN A 60 12.269 3.884 3.575 1.00 13.94 C ATOM 950 C ASN A 60 11.669 2.525 3.749 1.00 14.16 C ATOM 951 O ASN A 60 11.902 1.873 4.739 1.00 14.26 O ATOM 952 CB ASN A 60 12.994 4.343 4.901 1.00 19.23 C ATOM 953 CG ASN A 60 13.732 5.689 4.633 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.343 6.703 5.263 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.745 5.679 3.796 1.00 24.09 N ATOM 0 H ASN A 60 11.339 4.807 1.981 1.00 12.38 H new ATOM 0 HA ASN A 60 13.093 3.915 2.863 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.268 4.465 5.705 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.704 3.582 5.225 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.272 6.535 3.623 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.004 4.815 3.319 1.00 24.09 H new ATOM 962 N ILE A 61 10.777 2.138 2.825 1.00 11.08 N ATOM 963 CA ILE A 61 10.214 0.802 2.835 1.00 11.78 C ATOM 964 C ILE A 61 11.101 -0.239 2.096 1.00 13.74 C ATOM 965 O ILE A 61 11.596 0.075 0.998 1.00 14.60 O ATOM 966 CB ILE A 61 8.777 0.815 2.336 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.834 1.519 3.377 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.208 -0.574 2.043 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.623 2.077 2.645 1.00 11.42 C ATOM 0 H ILE A 61 10.439 2.735 2.070 1.00 11.08 H new ATOM 0 HA ILE A 61 10.196 0.469 3.873 1.00 11.78 H new ATOM 0 HB ILE A 61 8.809 1.366 1.396 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.518 0.808 4.141 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.368 2.320 3.888 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.180 -0.480 1.692 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.811 -1.059 1.275 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.227 -1.174 2.953 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.961 2.568 3.358 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.951 2.799 1.897 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.088 1.264 2.154 1.00 11.42 H new ATOM 981 N GLN A 62 11.416 -1.388 2.668 1.00 13.97 N ATOM 982 CA GLN A 62 12.500 -2.215 2.287 1.00 15.52 C ATOM 983 C GLN A 62 12.033 -3.694 2.243 1.00 13.94 C ATOM 984 O GLN A 62 10.930 -4.087 2.623 1.00 12.15 O ATOM 985 CB GLN A 62 13.654 -2.002 3.319 1.00 19.53 C ATOM 986 CG GLN A 62 14.419 -0.654 3.426 1.00 26.38 C ATOM 987 CD GLN A 62 15.617 -0.740 4.329 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.650 -0.055 5.352 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.649 -1.579 3.952 1.00 32.71 N ATOM 0 H GLN A 62 10.883 -1.771 3.449 1.00 13.97 H new ATOM 0 HA GLN A 62 12.863 -1.958 1.292 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.237 -2.207 4.305 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.399 -2.773 3.122 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.740 -0.342 2.432 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.742 0.115 3.798 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.574 -2.126 3.095 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.486 -1.651 4.531 1.00 32.71 H new ATOM 998 N LYS A 63 12.854 -4.629 1.663 1.00 11.73 N ATOM 999 CA LYS A 63 12.505 -5.949 1.301 1.00 11.97 C ATOM 1000 C LYS A 63 12.037 -6.698 2.553 1.00 10.41 C ATOM 1001 O LYS A 63 12.763 -6.798 3.548 1.00 9.59 O ATOM 1002 CB LYS A 63 13.875 -6.533 0.861 1.00 13.73 C ATOM 1003 CG LYS A 63 13.806 -7.990 0.642 1.00 16.98 C ATOM 1004 CD LYS A 63 14.865 -8.446 -0.377 1.00 20.19 C ATOM 1005 CE LYS A 63 16.339 -8.113 0.049 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.205 -8.693 -0.993 1.00 25.97 N ATOM 0 H LYS A 63 13.827 -4.417 1.443 1.00 11.73 H new ATOM 0 HA LYS A 63 11.720 -6.015 0.548 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.201 -6.043 -0.056 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.624 -6.315 1.622 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.958 -8.511 1.587 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.812 -8.261 0.285 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.774 -9.522 -0.525 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.659 -7.974 -1.337 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.489 -7.036 0.126 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.568 -8.537 1.027 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.201 -8.502 -0.762 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.051 -9.720 -1.040 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.975 -8.266 -1.913 1.00 25.97 H new ATOM 1020 N GLU A 64 10.791 -7.276 2.477 1.00 10.04 N ATOM 1021 CA GLU A 64 10.028 -7.930 3.526 1.00 10.94 C ATOM 1022 C GLU A 64 9.524 -7.006 4.618 1.00 9.74 C ATOM 1023 O GLU A 64 9.371 -7.484 5.755 1.00 9.42 O ATOM 1024 CB GLU A 64 10.794 -9.127 4.112 1.00 18.31 C ATOM 1025 CG GLU A 64 10.943 -10.165 2.957 1.00 24.16 C ATOM 1026 CD GLU A 64 11.712 -11.277 3.489 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.107 -12.061 4.263 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.931 -11.413 3.176 1.00 32.61 O ATOM 0 H GLU A 64 10.279 -7.280 1.595 1.00 10.04 H new ATOM 0 HA GLU A 64 9.128 -8.296 3.032 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.771 -8.818 4.484 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.254 -9.559 4.954 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.966 -10.501 2.611 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.449 -9.720 2.100 1.00 24.16 H new ATOM 1035 N SER A 65 9.114 -5.787 4.281 1.00 6.85 N ATOM 1036 CA SER A 65 8.311 -4.950 5.229 1.00 6.90 C ATOM 1037 C SER A 65 6.826 -5.153 5.125 1.00 4.72 C ATOM 1038 O SER A 65 6.288 -5.743 4.167 1.00 3.91 O ATOM 1039 CB SER A 65 8.737 -3.478 5.175 1.00 7.28 C ATOM 1040 OG SER A 65 8.120 -2.675 6.179 1.00 10.56 O ATOM 0 H SER A 65 9.308 -5.345 3.383 1.00 6.85 H new ATOM 0 HA SER A 65 8.548 -5.311 6.230 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.820 -3.416 5.285 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.492 -3.072 4.194 1.00 7.28 H new ATOM 0 HG SER A 65 8.240 -1.727 5.960 1.00 10.56 H new ATOM 1046 N THR A 66 6.135 -4.615 6.172 1.00 4.48 N ATOM 1047 CA THR A 66 4.745 -4.802 6.295 1.00 3.80 C ATOM 1048 C THR A 66 3.998 -3.494 6.253 1.00 4.60 C ATOM 1049 O THR A 66 4.396 -2.616 7.035 1.00 5.33 O ATOM 1050 CB THR A 66 4.243 -5.519 7.567 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.952 -6.739 7.744 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.827 -6.024 7.483 1.00 3.40 C ATOM 0 H THR A 66 6.558 -4.059 6.915 1.00 4.48 H new ATOM 0 HA THR A 66 4.544 -5.449 5.441 1.00 3.80 H new ATOM 0 HB THR A 66 4.364 -4.767 8.346 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.631 -7.189 8.553 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.559 -6.513 8.419 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.152 -5.187 7.305 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.743 -6.738 6.664 1.00 3.40 H new ATOM 1060 N LEU A 67 2.990 -3.266 5.399 1.00 4.17 N ATOM 1061 CA LEU A 67 2.208 -2.066 5.249 1.00 3.85 C ATOM 1062 C LEU A 67 0.815 -2.378 5.528 1.00 3.80 C ATOM 1063 O LEU A 67 0.309 -3.396 5.061 1.00 5.54 O ATOM 1064 CB LEU A 67 2.306 -1.488 3.760 1.00 7.18 C ATOM 1065 CG LEU A 67 3.758 -1.582 3.177 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.773 -1.119 1.712 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.743 -0.731 4.032 1.00 11.66 C ATOM 0 H LEU A 67 2.688 -3.990 4.747 1.00 4.17 H new ATOM 0 HA LEU A 67 2.593 -1.317 5.941 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.622 -2.038 3.114 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.982 -0.447 3.755 1.00 7.18 H new ATOM 0 HG LEU A 67 4.083 -2.622 3.214 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.787 -1.189 1.319 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.111 -1.754 1.123 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.432 -0.085 1.654 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.747 -0.807 3.614 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.425 0.311 4.024 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.748 -1.101 5.057 1.00 11.66 H new ATOM 1079 N HIS A 68 0.145 -1.518 6.355 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.190 -1.751 6.790 1.00 4.17 C ATOM 1081 C HIS A 68 -2.097 -1.157 5.676 1.00 5.32 C ATOM 1082 O HIS A 68 -1.783 -0.164 5.009 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.461 -1.050 8.091 1.00 5.57 C ATOM 1084 CG HIS A 68 -2.835 -1.333 8.688 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.522 -2.526 8.664 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.590 -0.590 9.496 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -4.604 -2.389 9.463 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.655 -1.225 9.987 1.00 16.30 N ATOM 0 H HIS A 68 0.552 -0.655 6.716 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.373 -2.813 6.954 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.698 -1.343 8.813 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.360 0.024 7.938 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -3.262 -3.361 8.139 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -3.359 0.438 9.733 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -5.334 -3.166 9.637 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.201 -1.781 5.421 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.134 -1.373 4.423 1.00 3.97 C ATOM 1098 C LEU A 69 -5.464 -1.037 4.999 1.00 5.07 C ATOM 1099 O LEU A 69 -6.215 -1.941 5.473 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.275 -2.466 3.356 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.358 -2.441 2.295 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.358 -1.101 1.458 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.271 -3.624 1.388 1.00 9.96 C ATOM 0 H LEU A 69 -3.488 -2.622 5.922 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.744 -0.465 3.963 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.323 -2.509 2.827 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.385 -3.410 3.890 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.306 -2.489 2.832 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.153 -1.137 0.713 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.524 -0.255 2.125 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.397 -0.985 0.957 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.064 -3.569 0.642 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.302 -3.629 0.888 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.383 -4.538 1.971 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.866 0.215 5.044 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.189 0.615 5.525 1.00 6.26 C ATOM 1117 C VAL A 70 -7.944 1.249 4.406 1.00 9.22 C ATOM 1118 O VAL A 70 -7.350 1.657 3.377 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.152 1.476 6.803 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.459 0.637 7.968 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.599 2.879 6.628 1.00 8.54 C ATOM 0 H VAL A 70 -5.284 0.998 4.747 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.722 -0.282 5.841 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.182 1.690 7.087 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.427 1.236 8.878 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.032 -0.272 8.152 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.444 0.373 7.672 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.617 3.399 7.586 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.573 2.823 6.265 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.210 3.424 5.908 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.280 1.349 4.466 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.096 1.822 3.297 1.00 16.06 C ATOM 1133 C LEU A 71 -10.826 3.085 3.771 1.00 18.09 C ATOM 1134 O LEU A 71 -11.248 3.242 4.949 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.047 0.663 2.845 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.395 -0.673 2.372 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.374 -1.780 2.054 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.303 -0.483 1.255 1.00 19.57 C ATOM 0 H LEU A 71 -9.829 1.116 5.293 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.502 2.077 2.419 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.714 0.434 3.676 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.669 1.038 2.032 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.863 -1.024 3.256 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.828 -2.668 1.734 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.959 -2.015 2.943 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.041 -1.457 1.255 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.894 -1.454 0.977 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.755 -0.015 0.380 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.502 0.152 1.633 1.00 19.57 H new