USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 631 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 42 ASN : amide:sc= 0.17 K(o=0.2,f=-5.4!) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0.0339 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 127:sc= 0.0897 (180deg=-0.1) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0683 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0515 (180deg=-0.345) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -142:sc= 1.26 (180deg=-0.522) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0.124 (180deg=-0.947) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= 1.26 (180deg=1.19) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0875) USER MOD Single : A 24 SER OG : rot 53:sc= 1.02 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 26 GLN : amide:sc= -0.245 K(o=-0.25,f=-2.2!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 36 GLN : amide:sc= -0.0267 K(o=-0.027,f=-0.91) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 43 GLN : amide:sc= -0.405 X(o=-0.4,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.136) USER MOD Single : A 47 SER OG : rot -76:sc= 0.913 USER MOD Single : A 49 MET CE :methyl -107:sc= -0.133 (180deg=-1.7!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -171:sc=-0.00106 (180deg=-0.0656) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 60 ASN : amide:sc= 1.05 K(o=1,f=-8.1!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -172:sc= 0 (180deg=-0.0627) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 63:sc= -1.18 USER MOD Single : A 77 THR OG1 : rot -56:sc= 0.827 USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -31.599 -3.506 1.961 1.00 10.84 N ATOM 2 CA MET A 1 -31.074 -2.120 1.968 1.00 10.16 C ATOM 3 C MET A 1 -29.820 -2.016 2.840 1.00 9.27 C ATOM 4 O MET A 1 -29.887 -1.603 4.000 1.00 9.22 O ATOM 5 CB MET A 1 -32.178 -1.164 2.466 1.00 10.59 C ATOM 6 CG MET A 1 -32.832 -1.560 3.795 1.00 11.48 C ATOM 7 SD MET A 1 -34.461 -2.307 3.587 1.00 11.94 S ATOM 8 CE MET A 1 -35.472 -0.858 3.277 1.00 12.56 C ATOM 0 H1 MET A 1 -32.606 -3.497 2.222 1.00 10.84 H new ATOM 0 H2 MET A 1 -31.492 -3.913 1.010 1.00 10.84 H new ATOM 0 H3 MET A 1 -31.068 -4.082 2.646 1.00 10.84 H new ATOM 0 HA MET A 1 -30.788 -1.837 0.955 1.00 10.16 H new ATOM 0 HB2 MET A 1 -31.752 -0.166 2.572 1.00 10.59 H new ATOM 0 HB3 MET A 1 -32.953 -1.100 1.702 1.00 10.59 H new ATOM 0 HG2 MET A 1 -32.182 -2.261 4.319 1.00 11.48 H new ATOM 0 HG3 MET A 1 -32.922 -0.676 4.426 1.00 11.48 H new ATOM 0 HE1 MET A 1 -36.508 -1.162 3.129 1.00 12.56 H new ATOM 0 HE2 MET A 1 -35.411 -0.182 4.130 1.00 12.56 H new ATOM 0 HE3 MET A 1 -35.112 -0.348 2.384 1.00 12.56 H new ATOM 20 N ARG A 2 -28.679 -2.420 2.279 1.00 8.82 N ATOM 21 CA ARG A 2 -27.392 -2.356 2.979 1.00 8.17 C ATOM 22 C ARG A 2 -26.413 -1.487 2.188 1.00 7.58 C ATOM 23 O ARG A 2 -25.600 -1.993 1.409 1.00 7.72 O ATOM 24 CB ARG A 2 -26.811 -3.767 3.183 1.00 8.58 C ATOM 25 CG ARG A 2 -27.684 -4.692 4.032 1.00 9.29 C ATOM 26 CD ARG A 2 -27.373 -4.572 5.521 1.00 9.46 C ATOM 27 NE ARG A 2 -27.842 -3.298 6.085 1.00 9.75 N ATOM 28 CZ ARG A 2 -27.515 -2.852 7.303 1.00 10.18 C ATOM 29 NH1 ARG A 2 -26.722 -3.572 8.084 1.00 10.36 N ATOM 30 NH2 ARG A 2 -27.983 -1.691 7.738 1.00 10.67 N ATOM 0 H ARG A 2 -28.619 -2.798 1.334 1.00 8.82 H new ATOM 0 HA ARG A 2 -27.551 -1.910 3.961 1.00 8.17 H new ATOM 0 HB2 ARG A 2 -26.656 -4.228 2.207 1.00 8.58 H new ATOM 0 HB3 ARG A 2 -25.831 -3.679 3.653 1.00 8.58 H new ATOM 0 HG2 ARG A 2 -28.734 -4.455 3.862 1.00 9.29 H new ATOM 0 HG3 ARG A 2 -27.534 -5.724 3.713 1.00 9.29 H new ATOM 0 HD2 ARG A 2 -27.841 -5.398 6.056 1.00 9.46 H new ATOM 0 HD3 ARG A 2 -26.298 -4.661 5.674 1.00 9.46 H new ATOM 0 HE ARG A 2 -28.455 -2.718 5.512 1.00 9.75 H new ATOM 0 HH11 ARG A 2 -26.360 -4.468 7.756 1.00 10.36 H new ATOM 0 HH12 ARG A 2 -26.474 -3.230 9.012 1.00 10.36 H new ATOM 0 HH21 ARG A 2 -28.596 -1.133 7.143 1.00 10.67 H new ATOM 0 HH22 ARG A 2 -27.731 -1.355 8.668 1.00 10.67 H new ATOM 44 N SER A 3 -26.501 -0.174 2.397 1.00 7.20 N ATOM 45 CA SER A 3 -25.650 0.799 1.700 1.00 6.89 C ATOM 46 C SER A 3 -24.246 0.893 2.323 1.00 5.94 C ATOM 47 O SER A 3 -23.291 1.283 1.646 1.00 6.02 O ATOM 48 CB SER A 3 -26.329 2.190 1.686 1.00 7.63 C ATOM 49 OG SER A 3 -27.491 2.232 2.511 1.00 8.43 O ATOM 0 H SER A 3 -27.161 0.248 3.051 1.00 7.20 H new ATOM 0 HA SER A 3 -25.525 0.449 0.675 1.00 6.89 H new ATOM 0 HB2 SER A 3 -25.618 2.943 2.025 1.00 7.63 H new ATOM 0 HB3 SER A 3 -26.603 2.448 0.663 1.00 7.63 H new ATOM 0 HG SER A 3 -27.886 3.128 2.474 1.00 8.43 H new ATOM 55 N SER A 4 -24.124 0.557 3.613 1.00 5.38 N ATOM 56 CA SER A 4 -22.836 0.611 4.314 1.00 4.74 C ATOM 57 C SER A 4 -21.986 -0.628 4.008 1.00 4.08 C ATOM 58 O SER A 4 -22.031 -1.622 4.732 1.00 4.43 O ATOM 59 CB SER A 4 -23.049 0.740 5.831 1.00 5.40 C ATOM 60 OG SER A 4 -23.797 1.905 6.158 1.00 6.32 O ATOM 0 H SER A 4 -24.903 0.245 4.193 1.00 5.38 H new ATOM 0 HA SER A 4 -22.302 1.491 3.956 1.00 4.74 H new ATOM 0 HB2 SER A 4 -23.569 -0.143 6.202 1.00 5.40 H new ATOM 0 HB3 SER A 4 -22.082 0.775 6.333 1.00 5.40 H new ATOM 0 HG SER A 4 -23.916 1.956 7.129 1.00 6.32 H new ATOM 66 N ALA A 5 -21.221 -0.559 2.914 1.00 3.63 N ATOM 67 CA ALA A 5 -20.327 -1.650 2.507 1.00 3.45 C ATOM 68 C ALA A 5 -18.992 -1.569 3.266 1.00 2.57 C ATOM 69 O ALA A 5 -18.427 -2.595 3.647 1.00 2.77 O ATOM 70 CB ALA A 5 -20.098 -1.617 0.995 1.00 4.25 C ATOM 0 H ALA A 5 -21.203 0.247 2.289 1.00 3.63 H new ATOM 0 HA ALA A 5 -20.801 -2.598 2.760 1.00 3.45 H new ATOM 0 HB1 ALA A 5 -19.433 -2.432 0.710 1.00 4.25 H new ATOM 0 HB2 ALA A 5 -21.052 -1.730 0.480 1.00 4.25 H new ATOM 0 HB3 ALA A 5 -19.645 -0.665 0.716 1.00 4.25 H new ATOM 76 N LYS A 6 -18.514 -0.336 3.485 1.00 2.17 N ATOM 77 CA LYS A 6 -17.284 -0.067 4.233 1.00 1.92 C ATOM 78 C LYS A 6 -16.025 -0.643 3.559 1.00 1.64 C ATOM 79 O LYS A 6 -15.016 -0.886 4.220 1.00 2.32 O ATOM 80 CB LYS A 6 -17.412 -0.577 5.677 1.00 2.86 C ATOM 81 CG LYS A 6 -16.917 0.436 6.705 1.00 3.45 C ATOM 82 CD LYS A 6 -16.251 -0.225 7.909 1.00 4.36 C ATOM 83 CE LYS A 6 -15.599 0.803 8.840 1.00 5.20 C ATOM 84 NZ LYS A 6 -16.306 2.118 8.839 1.00 5.61 N ATOM 0 H LYS A 6 -18.976 0.507 3.144 1.00 2.17 H new ATOM 0 HA LYS A 6 -17.156 1.015 4.244 1.00 1.92 H new ATOM 0 HB2 LYS A 6 -18.455 -0.817 5.882 1.00 2.86 H new ATOM 0 HB3 LYS A 6 -16.846 -1.502 5.783 1.00 2.86 H new ATOM 0 HG2 LYS A 6 -16.208 1.114 6.229 1.00 3.45 H new ATOM 0 HG3 LYS A 6 -17.757 1.041 7.046 1.00 3.45 H new ATOM 0 HD2 LYS A 6 -16.993 -0.798 8.465 1.00 4.36 H new ATOM 0 HD3 LYS A 6 -15.496 -0.931 7.563 1.00 4.36 H new ATOM 0 HE2 LYS A 6 -15.581 0.407 9.855 1.00 5.20 H new ATOM 0 HE3 LYS A 6 -14.562 0.953 8.538 1.00 5.20 H new ATOM 0 HZ1 LYS A 6 -15.942 2.708 9.614 1.00 5.61 H new ATOM 0 HZ2 LYS A 6 -16.143 2.599 7.932 1.00 5.61 H new ATOM 0 HZ3 LYS A 6 -17.326 1.964 8.971 1.00 5.61 H new ATOM 98 N GLN A 7 -16.080 -0.838 2.243 1.00 1.12 N ATOM 99 CA GLN A 7 -14.928 -1.331 1.482 1.00 0.87 C ATOM 100 C GLN A 7 -13.965 -0.187 1.131 1.00 0.74 C ATOM 101 O GLN A 7 -12.799 -0.430 0.796 1.00 0.75 O ATOM 102 CB GLN A 7 -15.379 -2.053 0.202 1.00 1.05 C ATOM 103 CG GLN A 7 -14.332 -3.020 -0.351 1.00 1.31 C ATOM 104 CD GLN A 7 -14.423 -4.412 0.255 1.00 1.15 C ATOM 105 OE1 GLN A 7 -15.097 -5.292 -0.281 1.00 1.76 O ATOM 106 NE2 GLN A 7 -13.736 -4.628 1.368 1.00 1.09 N ATOM 0 H GLN A 7 -16.911 -0.662 1.678 1.00 1.12 H new ATOM 0 HA GLN A 7 -14.400 -2.045 2.115 1.00 0.87 H new ATOM 0 HB2 GLN A 7 -16.297 -2.603 0.408 1.00 1.05 H new ATOM 0 HB3 GLN A 7 -15.616 -1.311 -0.560 1.00 1.05 H new ATOM 0 HG2 GLN A 7 -14.449 -3.093 -1.432 1.00 1.31 H new ATOM 0 HG3 GLN A 7 -13.338 -2.614 -0.165 1.00 1.31 H new ATOM 0 HE21 GLN A 7 -13.188 -3.874 1.784 1.00 1.09 H new ATOM 0 HE22 GLN A 7 -13.755 -5.548 1.809 1.00 1.09 H new ATOM 115 N GLU A 8 -14.436 1.063 1.256 1.00 0.74 N ATOM 116 CA GLU A 8 -13.605 2.250 0.993 1.00 0.76 C ATOM 117 C GLU A 8 -12.609 2.495 2.145 1.00 0.68 C ATOM 118 O GLU A 8 -12.263 3.637 2.459 1.00 0.98 O ATOM 119 CB GLU A 8 -14.494 3.487 0.807 1.00 0.92 C ATOM 120 CG GLU A 8 -15.664 3.290 -0.164 1.00 1.50 C ATOM 121 CD GLU A 8 -17.005 3.671 0.436 1.00 1.93 C ATOM 122 OE1 GLU A 8 -17.396 3.068 1.454 1.00 2.61 O ATOM 123 OE2 GLU A 8 -17.655 4.592 -0.092 1.00 2.24 O ATOM 0 H GLU A 8 -15.392 1.279 1.539 1.00 0.74 H new ATOM 0 HA GLU A 8 -13.039 2.069 0.079 1.00 0.76 H new ATOM 0 HB2 GLU A 8 -14.891 3.783 1.778 1.00 0.92 H new ATOM 0 HB3 GLU A 8 -13.877 4.312 0.450 1.00 0.92 H new ATOM 0 HG2 GLU A 8 -15.490 3.887 -1.059 1.00 1.50 H new ATOM 0 HG3 GLU A 8 -15.696 2.247 -0.478 1.00 1.50 H new ATOM 130 N GLU A 9 -12.182 1.402 2.769 1.00 0.41 N ATOM 131 CA GLU A 9 -11.217 1.411 3.869 1.00 0.38 C ATOM 132 C GLU A 9 -9.888 0.835 3.396 1.00 0.34 C ATOM 133 O GLU A 9 -8.821 1.278 3.831 1.00 0.43 O ATOM 134 CB GLU A 9 -11.746 0.598 5.059 1.00 0.42 C ATOM 135 CG GLU A 9 -12.884 1.283 5.798 1.00 0.62 C ATOM 136 CD GLU A 9 -12.425 2.498 6.579 1.00 1.46 C ATOM 137 OE1 GLU A 9 -11.679 2.326 7.559 1.00 2.19 O ATOM 138 OE2 GLU A 9 -12.768 3.626 6.178 1.00 2.23 O ATOM 0 H GLU A 9 -12.502 0.466 2.521 1.00 0.41 H new ATOM 0 HA GLU A 9 -11.068 2.441 4.193 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.087 -0.374 4.703 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -10.929 0.414 5.756 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.648 1.584 5.081 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.349 0.572 6.480 1.00 0.62 H new ATOM 145 N LEU A 10 -9.967 -0.120 2.451 1.00 0.28 N ATOM 146 CA LEU A 10 -8.786 -0.745 1.839 1.00 0.29 C ATOM 147 C LEU A 10 -7.824 0.317 1.295 1.00 0.26 C ATOM 148 O LEU A 10 -6.611 0.126 1.306 1.00 0.30 O ATOM 149 CB LEU A 10 -9.218 -1.700 0.710 1.00 0.35 C ATOM 150 CG LEU A 10 -8.080 -2.455 0.005 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.254 -3.255 1.005 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.632 -3.363 -1.082 1.00 1.01 C ATOM 0 H LEU A 10 -10.852 -0.478 2.092 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.264 -1.315 2.607 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.913 -2.431 1.123 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.766 -1.126 -0.037 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.425 -1.719 -0.461 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.456 -3.780 0.480 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.821 -2.579 1.742 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.894 -3.979 1.509 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.811 -3.888 -1.569 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.314 -4.088 -0.639 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.167 -2.764 -1.819 1.00 1.01 H new ATOM 164 N VAL A 11 -8.377 1.463 0.884 1.00 0.26 N ATOM 165 CA VAL A 11 -7.561 2.582 0.409 1.00 0.29 C ATOM 166 C VAL A 11 -6.810 3.250 1.573 1.00 0.29 C ATOM 167 O VAL A 11 -5.612 3.474 1.473 1.00 0.37 O ATOM 168 CB VAL A 11 -8.406 3.634 -0.357 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.544 4.813 -0.811 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.096 2.991 -1.556 1.00 0.49 C ATOM 0 H VAL A 11 -9.382 1.638 0.871 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.833 2.169 -0.289 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.166 4.015 0.325 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.164 5.533 -1.345 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.097 5.294 0.059 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.755 4.454 -1.472 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.685 3.742 -2.083 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.345 2.580 -2.231 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.752 2.191 -1.212 1.00 0.49 H new ATOM 180 N LYS A 12 -7.496 3.515 2.699 1.00 0.26 N ATOM 181 CA LYS A 12 -6.826 4.103 3.879 1.00 0.30 C ATOM 182 C LYS A 12 -5.707 3.187 4.367 1.00 0.27 C ATOM 183 O LYS A 12 -4.598 3.638 4.656 1.00 0.32 O ATOM 184 CB LYS A 12 -7.810 4.356 5.034 1.00 0.38 C ATOM 185 CG LYS A 12 -8.788 5.494 4.780 1.00 1.15 C ATOM 186 CD LYS A 12 -10.161 4.951 4.442 1.00 2.01 C ATOM 187 CE LYS A 12 -11.153 6.059 4.086 1.00 2.92 C ATOM 188 NZ LYS A 12 -12.480 5.868 4.739 1.00 3.46 N ATOM 0 H LYS A 12 -8.493 3.337 2.819 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.412 5.061 3.565 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.374 3.442 5.223 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.243 4.574 5.939 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -8.850 6.131 5.662 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.426 6.117 3.962 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -10.079 4.258 3.605 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.543 4.383 5.290 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -10.740 7.022 4.385 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -11.285 6.091 3.004 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -13.234 6.149 4.081 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -12.600 4.867 4.996 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -12.532 6.454 5.597 1.00 3.46 H new ATOM 202 N ALA A 13 -6.007 1.886 4.399 1.00 0.25 N ATOM 203 CA ALA A 13 -5.037 0.866 4.797 1.00 0.26 C ATOM 204 C ALA A 13 -3.842 0.825 3.838 1.00 0.22 C ATOM 205 O ALA A 13 -2.699 0.925 4.272 1.00 0.22 O ATOM 206 CB ALA A 13 -5.702 -0.506 4.868 1.00 0.30 C ATOM 0 H ALA A 13 -6.923 1.513 4.151 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.666 1.132 5.787 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.965 -1.252 5.166 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.510 -0.481 5.600 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.106 -0.765 3.890 1.00 0.30 H new ATOM 212 N PHE A 14 -4.126 0.723 2.532 1.00 0.21 N ATOM 213 CA PHE A 14 -3.081 0.661 1.497 1.00 0.19 C ATOM 214 C PHE A 14 -2.089 1.828 1.615 1.00 0.17 C ATOM 215 O PHE A 14 -0.896 1.617 1.852 1.00 0.21 O ATOM 216 CB PHE A 14 -3.711 0.642 0.088 1.00 0.19 C ATOM 217 CG PHE A 14 -2.781 0.097 -0.958 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.652 -1.275 -1.145 1.00 1.22 C ATOM 219 CD2 PHE A 14 -2.008 0.948 -1.722 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.785 -1.773 -2.091 1.00 1.21 C ATOM 221 CE2 PHE A 14 -1.134 0.451 -2.665 1.00 1.17 C ATOM 222 CZ PHE A 14 -1.023 -0.910 -2.845 1.00 0.16 C ATOM 0 H PHE A 14 -5.077 0.681 2.164 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.527 -0.265 1.653 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.619 0.040 0.109 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.006 1.655 -0.187 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.237 -1.955 -0.543 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.089 2.015 -1.579 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.703 -2.839 -2.241 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.538 1.127 -3.261 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.336 -1.301 -3.580 1.00 0.16 H new ATOM 232 N LYS A 15 -2.603 3.057 1.502 1.00 0.17 N ATOM 233 CA LYS A 15 -1.793 4.272 1.609 1.00 0.17 C ATOM 234 C LYS A 15 -0.977 4.317 2.916 1.00 0.14 C ATOM 235 O LYS A 15 0.210 4.644 2.897 1.00 0.14 O ATOM 236 CB LYS A 15 -2.709 5.509 1.532 1.00 0.25 C ATOM 237 CG LYS A 15 -3.741 5.455 0.406 1.00 0.64 C ATOM 238 CD LYS A 15 -3.166 5.903 -0.923 1.00 0.58 C ATOM 239 CE LYS A 15 -3.729 7.253 -1.370 1.00 0.82 C ATOM 240 NZ LYS A 15 -3.520 8.323 -0.353 1.00 0.93 N ATOM 0 H LYS A 15 -3.593 3.236 1.334 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.086 4.270 0.780 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.230 5.621 2.483 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.091 6.397 1.401 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.119 4.437 0.311 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.590 6.088 0.664 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.081 5.972 -0.843 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.382 5.152 -1.682 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.256 7.549 -2.306 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -4.795 7.150 -1.571 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -3.462 9.247 -0.828 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -4.317 8.327 0.316 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -2.635 8.143 0.163 1.00 0.93 H new ATOM 254 N ALA A 16 -1.624 3.976 4.041 1.00 0.15 N ATOM 255 CA ALA A 16 -0.974 3.982 5.361 1.00 0.16 C ATOM 256 C ALA A 16 0.206 3.003 5.426 1.00 0.15 C ATOM 257 O ALA A 16 1.306 3.386 5.832 1.00 0.18 O ATOM 258 CB ALA A 16 -1.987 3.663 6.458 1.00 0.20 C ATOM 0 H ALA A 16 -2.603 3.691 4.062 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.578 4.985 5.522 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.489 3.672 7.427 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.779 4.412 6.451 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.417 2.677 6.280 1.00 0.20 H new ATOM 264 N LEU A 17 -0.023 1.751 4.995 1.00 0.15 N ATOM 265 CA LEU A 17 1.021 0.708 4.979 1.00 0.17 C ATOM 266 C LEU A 17 2.276 1.182 4.240 1.00 0.15 C ATOM 267 O LEU A 17 3.400 1.000 4.712 1.00 0.19 O ATOM 268 CB LEU A 17 0.493 -0.570 4.294 1.00 0.21 C ATOM 269 CG LEU A 17 -0.570 -1.363 5.067 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.673 -2.776 4.519 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.278 -1.388 6.562 1.00 0.33 C ATOM 0 H LEU A 17 -0.929 1.433 4.650 1.00 0.15 H new ATOM 0 HA LEU A 17 1.282 0.495 6.016 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.077 -0.293 3.326 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.339 -1.229 4.100 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.527 -0.859 4.930 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.430 -3.328 5.076 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -0.952 -2.738 3.466 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.290 -3.277 4.621 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.053 -1.959 7.075 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.692 -1.855 6.736 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.264 -0.368 6.947 1.00 0.33 H new ATOM 283 N LEU A 18 2.063 1.799 3.080 1.00 0.12 N ATOM 284 CA LEU A 18 3.158 2.319 2.255 1.00 0.12 C ATOM 285 C LEU A 18 3.842 3.525 2.906 1.00 0.13 C ATOM 286 O LEU A 18 5.054 3.523 3.106 1.00 0.15 O ATOM 287 CB LEU A 18 2.635 2.723 0.877 1.00 0.12 C ATOM 288 CG LEU A 18 1.922 1.620 0.093 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.007 2.248 -0.948 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.924 0.666 -0.550 1.00 0.15 C ATOM 0 H LEU A 18 1.135 1.953 2.685 1.00 0.12 H new ATOM 0 HA LEU A 18 3.894 1.521 2.157 1.00 0.12 H new ATOM 0 HB2 LEU A 18 1.947 3.560 1.000 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.473 3.084 0.281 1.00 0.12 H new ATOM 0 HG LEU A 18 1.317 1.030 0.781 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.499 1.462 -1.507 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.268 2.876 -0.451 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.598 2.856 -1.633 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.388 -0.107 -1.100 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.566 1.220 -1.235 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.534 0.203 0.225 1.00 0.15 H new ATOM 302 N LYS A 19 3.054 4.560 3.228 1.00 0.17 N ATOM 303 CA LYS A 19 3.588 5.801 3.812 1.00 0.21 C ATOM 304 C LYS A 19 4.396 5.556 5.108 1.00 0.24 C ATOM 305 O LYS A 19 5.236 6.378 5.477 1.00 0.32 O ATOM 306 CB LYS A 19 2.453 6.800 4.083 1.00 0.23 C ATOM 307 CG LYS A 19 1.803 7.359 2.816 1.00 0.25 C ATOM 308 CD LYS A 19 0.604 8.243 3.149 1.00 0.38 C ATOM 309 CE LYS A 19 1.034 9.615 3.666 1.00 0.80 C ATOM 310 NZ LYS A 19 0.974 10.660 2.611 1.00 1.39 N ATOM 0 H LYS A 19 2.043 4.564 3.094 1.00 0.17 H new ATOM 0 HA LYS A 19 4.277 6.219 3.078 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.688 6.311 4.686 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.844 7.628 4.674 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.537 7.936 2.253 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.484 6.537 2.176 1.00 0.25 H new ATOM 0 HD2 LYS A 19 -0.014 8.367 2.259 1.00 0.38 H new ATOM 0 HD3 LYS A 19 -0.014 7.749 3.899 1.00 0.38 H new ATOM 0 HE2 LYS A 19 0.392 9.905 4.498 1.00 0.80 H new ATOM 0 HE3 LYS A 19 2.050 9.552 4.054 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 1.518 11.492 2.916 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 1.378 10.286 1.729 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 -0.016 10.934 2.450 1.00 1.39 H new ATOM 324 N GLU A 20 4.138 4.429 5.791 1.00 0.26 N ATOM 325 CA GLU A 20 4.873 4.067 7.018 1.00 0.30 C ATOM 326 C GLU A 20 6.322 3.631 6.710 1.00 0.27 C ATOM 327 O GLU A 20 7.172 3.640 7.601 1.00 0.30 O ATOM 328 CB GLU A 20 4.136 2.948 7.774 1.00 0.39 C ATOM 329 CG GLU A 20 2.979 3.443 8.643 1.00 0.48 C ATOM 330 CD GLU A 20 2.369 2.347 9.496 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.118 1.691 10.242 1.00 1.75 O ATOM 332 OE2 GLU A 20 1.136 2.164 9.445 1.00 1.76 O ATOM 0 H GLU A 20 3.427 3.752 5.516 1.00 0.26 H new ATOM 0 HA GLU A 20 4.918 4.957 7.646 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.752 2.227 7.052 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.850 2.418 8.405 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.335 4.244 9.290 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.207 3.870 8.002 1.00 0.48 H new ATOM 339 N GLU A 21 6.587 3.256 5.451 1.00 0.24 N ATOM 340 CA GLU A 21 7.927 2.845 4.996 1.00 0.26 C ATOM 341 C GLU A 21 8.377 1.538 5.675 1.00 0.28 C ATOM 342 O GLU A 21 9.203 1.552 6.589 1.00 0.42 O ATOM 343 CB GLU A 21 8.955 3.980 5.226 1.00 0.28 C ATOM 344 CG GLU A 21 8.406 5.381 4.933 1.00 0.33 C ATOM 345 CD GLU A 21 9.482 6.395 4.582 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.428 6.561 5.371 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.347 7.067 3.539 1.00 1.19 O ATOM 0 H GLU A 21 5.879 3.228 4.717 1.00 0.24 H new ATOM 0 HA GLU A 21 7.871 2.650 3.925 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.298 3.943 6.260 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.826 3.802 4.595 1.00 0.28 H new ATOM 0 HG2 GLU A 21 7.695 5.318 4.109 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.855 5.736 5.804 1.00 0.33 H new ATOM 354 N LYS A 22 7.810 0.413 5.222 1.00 0.24 N ATOM 355 CA LYS A 22 8.106 -0.909 5.799 1.00 0.27 C ATOM 356 C LYS A 22 8.204 -1.995 4.719 1.00 0.33 C ATOM 357 O LYS A 22 9.216 -2.688 4.609 1.00 0.74 O ATOM 358 CB LYS A 22 7.014 -1.275 6.829 1.00 0.37 C ATOM 359 CG LYS A 22 6.902 -2.769 7.140 1.00 0.95 C ATOM 360 CD LYS A 22 6.325 -3.009 8.531 1.00 1.24 C ATOM 361 CE LYS A 22 5.868 -4.452 8.721 1.00 1.69 C ATOM 362 NZ LYS A 22 6.918 -5.431 8.335 1.00 2.44 N ATOM 0 H LYS A 22 7.140 0.390 4.453 1.00 0.24 H new ATOM 0 HA LYS A 22 9.077 -0.855 6.292 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.215 -0.739 7.757 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.052 -0.922 6.459 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.269 -3.250 6.394 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.887 -3.231 7.069 1.00 0.95 H new ATOM 0 HD2 LYS A 22 7.077 -2.765 9.282 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.482 -2.338 8.694 1.00 1.24 H new ATOM 0 HE2 LYS A 22 5.593 -4.610 9.764 1.00 1.69 H new ATOM 0 HE3 LYS A 22 4.973 -4.629 8.125 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 6.648 -6.379 8.667 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 7.019 -5.442 7.300 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 7.823 -5.158 8.768 1.00 2.44 H new ATOM 376 N PHE A 23 7.112 -2.195 3.981 1.00 0.25 N ATOM 377 CA PHE A 23 7.019 -3.263 2.971 1.00 0.25 C ATOM 378 C PHE A 23 7.893 -2.985 1.749 1.00 0.23 C ATOM 379 O PHE A 23 7.816 -1.916 1.163 1.00 0.30 O ATOM 380 CB PHE A 23 5.564 -3.417 2.546 1.00 0.36 C ATOM 381 CG PHE A 23 4.642 -3.523 3.732 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.517 -4.722 4.412 1.00 1.22 C ATOM 383 CD2 PHE A 23 3.995 -2.404 4.231 1.00 1.25 C ATOM 384 CE1 PHE A 23 3.714 -4.822 5.530 1.00 1.21 C ATOM 385 CE2 PHE A 23 3.192 -2.498 5.350 1.00 1.27 C ATOM 386 CZ PHE A 23 3.047 -3.707 5.999 1.00 0.35 C ATOM 0 H PHE A 23 6.268 -1.628 4.061 1.00 0.25 H new ATOM 0 HA PHE A 23 7.385 -4.186 3.421 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.272 -2.564 1.934 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.459 -4.306 1.924 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.055 -5.591 4.063 1.00 1.22 H new ATOM 0 HD2 PHE A 23 4.120 -1.450 3.740 1.00 1.25 H new ATOM 0 HE1 PHE A 23 3.607 -5.770 6.037 1.00 1.21 H new ATOM 0 HE2 PHE A 23 2.676 -1.623 5.718 1.00 1.27 H new ATOM 0 HZ PHE A 23 2.414 -3.781 6.871 1.00 0.35 H new ATOM 396 N SER A 24 8.701 -3.968 1.365 1.00 0.22 N ATOM 397 CA SER A 24 9.630 -3.837 0.229 1.00 0.27 C ATOM 398 C SER A 24 9.019 -4.330 -1.094 1.00 0.26 C ATOM 399 O SER A 24 9.402 -3.857 -2.168 1.00 0.44 O ATOM 400 CB SER A 24 10.954 -4.589 0.521 1.00 0.37 C ATOM 401 OG SER A 24 10.850 -5.448 1.655 1.00 1.04 O ATOM 0 H SER A 24 8.737 -4.878 1.825 1.00 0.22 H new ATOM 0 HA SER A 24 9.837 -2.773 0.111 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.236 -5.177 -0.353 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.751 -3.865 0.688 1.00 0.37 H new ATOM 0 HG SER A 24 10.083 -6.047 1.542 1.00 1.04 H new ATOM 407 N SER A 25 8.109 -5.303 -1.015 1.00 0.21 N ATOM 408 CA SER A 25 7.465 -5.874 -2.208 1.00 0.22 C ATOM 409 C SER A 25 5.940 -5.938 -2.042 1.00 0.20 C ATOM 410 O SER A 25 5.405 -5.691 -0.958 1.00 0.24 O ATOM 411 CB SER A 25 8.043 -7.272 -2.521 1.00 0.31 C ATOM 412 OG SER A 25 8.384 -7.985 -1.338 1.00 0.43 O ATOM 0 H SER A 25 7.798 -5.716 -0.136 1.00 0.21 H new ATOM 0 HA SER A 25 7.678 -5.217 -3.051 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.314 -7.846 -3.093 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.928 -7.166 -3.148 1.00 0.31 H new ATOM 0 HG SER A 25 8.744 -8.864 -1.578 1.00 0.43 H new ATOM 418 N GLN A 26 5.252 -6.252 -3.146 1.00 0.22 N ATOM 419 CA GLN A 26 3.783 -6.352 -3.186 1.00 0.23 C ATOM 420 C GLN A 26 3.266 -7.430 -2.219 1.00 0.27 C ATOM 421 O GLN A 26 2.499 -7.138 -1.308 1.00 0.44 O ATOM 422 CB GLN A 26 3.305 -6.675 -4.610 1.00 0.33 C ATOM 423 CG GLN A 26 4.002 -5.886 -5.724 1.00 0.48 C ATOM 424 CD GLN A 26 4.250 -6.702 -6.990 1.00 0.76 C ATOM 425 OE1 GLN A 26 4.172 -7.932 -6.990 1.00 1.53 O ATOM 426 NE2 GLN A 26 4.535 -6.017 -8.087 1.00 0.81 N ATOM 0 H GLN A 26 5.698 -6.445 -4.043 1.00 0.22 H new ATOM 0 HA GLN A 26 3.382 -5.387 -2.876 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.452 -7.739 -4.793 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.233 -6.486 -4.668 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.395 -5.016 -5.976 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.955 -5.512 -5.351 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.592 -4.999 -8.052 1.00 0.81 H new ATOM 0 HE22 GLN A 26 4.698 -6.507 -8.967 1.00 0.81 H new ATOM 435 N GLY A 27 3.725 -8.667 -2.430 1.00 0.23 N ATOM 436 CA GLY A 27 3.316 -9.819 -1.607 1.00 0.25 C ATOM 437 C GLY A 27 3.334 -9.574 -0.097 1.00 0.23 C ATOM 438 O GLY A 27 2.479 -10.091 0.632 1.00 0.30 O ATOM 0 H GLY A 27 4.386 -8.902 -3.170 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.309 -10.116 -1.900 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.974 -10.659 -1.832 1.00 0.25 H new ATOM 442 N GLU A 28 4.291 -8.769 0.372 1.00 0.22 N ATOM 443 CA GLU A 28 4.412 -8.440 1.796 1.00 0.25 C ATOM 444 C GLU A 28 3.226 -7.588 2.288 1.00 0.20 C ATOM 445 O GLU A 28 2.673 -7.851 3.360 1.00 0.24 O ATOM 446 CB GLU A 28 5.746 -7.722 2.056 1.00 0.34 C ATOM 447 CG GLU A 28 6.960 -8.536 1.609 1.00 0.96 C ATOM 448 CD GLU A 28 8.278 -7.835 1.861 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.448 -6.702 1.380 1.00 1.59 O ATOM 450 OE2 GLU A 28 9.159 -8.440 2.499 1.00 1.62 O ATOM 0 H GLU A 28 4.998 -8.330 -0.218 1.00 0.22 H new ATOM 0 HA GLU A 28 4.394 -9.372 2.361 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.745 -6.765 1.534 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.834 -7.504 3.120 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.960 -9.492 2.132 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.870 -8.754 0.545 1.00 0.96 H new ATOM 457 N ILE A 29 2.817 -6.589 1.492 1.00 0.17 N ATOM 458 CA ILE A 29 1.663 -5.746 1.847 1.00 0.15 C ATOM 459 C ILE A 29 0.340 -6.494 1.586 1.00 0.14 C ATOM 460 O ILE A 29 -0.659 -6.245 2.265 1.00 0.16 O ATOM 461 CB ILE A 29 1.702 -4.335 1.161 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.333 -3.867 0.652 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.714 -4.268 0.018 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.369 -2.451 0.112 1.00 0.16 C ATOM 0 H ILE A 29 3.262 -6.346 0.607 1.00 0.17 H new ATOM 0 HA ILE A 29 1.725 -5.546 2.917 1.00 0.15 H new ATOM 0 HB ILE A 29 2.017 -3.656 1.954 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.011 -4.543 -0.131 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.392 -3.925 1.464 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.701 -3.271 -0.422 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.711 -4.482 0.402 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.453 -5.004 -0.743 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.625 -2.169 -0.235 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.685 -1.769 0.901 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.073 -2.396 -0.719 1.00 0.16 H new ATOM 476 N VAL A 30 0.369 -7.487 0.679 1.00 0.14 N ATOM 477 CA VAL A 30 -0.800 -8.348 0.422 1.00 0.16 C ATOM 478 C VAL A 30 -1.185 -9.108 1.701 1.00 0.17 C ATOM 479 O VAL A 30 -2.351 -9.124 2.105 1.00 0.24 O ATOM 480 CB VAL A 30 -0.530 -9.378 -0.714 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.728 -10.296 -0.922 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.173 -8.688 -2.023 1.00 0.23 C ATOM 0 H VAL A 30 1.187 -7.713 0.113 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.615 -7.697 0.107 1.00 0.16 H new ATOM 0 HB VAL A 30 0.323 -9.980 -0.400 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.509 -11.004 -1.721 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.933 -10.841 -0.001 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.600 -9.701 -1.193 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.009 -9.439 -2.792 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.997 -8.044 -2.331 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.725 -8.086 -1.884 1.00 0.23 H new ATOM 492 N ALA A 31 -0.174 -9.700 2.352 1.00 0.17 N ATOM 493 CA ALA A 31 -0.364 -10.434 3.608 1.00 0.21 C ATOM 494 C ALA A 31 -0.779 -9.493 4.748 1.00 0.21 C ATOM 495 O ALA A 31 -1.696 -9.802 5.509 1.00 0.26 O ATOM 496 CB ALA A 31 0.915 -11.186 3.977 1.00 0.25 C ATOM 0 H ALA A 31 0.792 -9.683 2.024 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.169 -11.153 3.460 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.762 -11.727 4.911 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.163 -11.892 3.185 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.733 -10.475 4.099 1.00 0.25 H new ATOM 502 N ALA A 32 -0.120 -8.328 4.834 1.00 0.18 N ATOM 503 CA ALA A 32 -0.393 -7.331 5.886 1.00 0.20 C ATOM 504 C ALA A 32 -1.876 -6.937 5.962 1.00 0.18 C ATOM 505 O ALA A 32 -2.464 -6.921 7.045 1.00 0.24 O ATOM 506 CB ALA A 32 0.473 -6.093 5.674 1.00 0.21 C ATOM 0 H ALA A 32 0.613 -8.049 4.182 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.141 -7.796 6.839 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.263 -5.364 6.456 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.525 -6.374 5.713 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.250 -5.655 4.701 1.00 0.21 H new ATOM 512 N LEU A 33 -2.490 -6.641 4.809 1.00 0.15 N ATOM 513 CA LEU A 33 -3.910 -6.259 4.764 1.00 0.15 C ATOM 514 C LEU A 33 -4.827 -7.426 5.179 1.00 0.17 C ATOM 515 O LEU A 33 -5.902 -7.208 5.738 1.00 0.21 O ATOM 516 CB LEU A 33 -4.296 -5.727 3.375 1.00 0.21 C ATOM 517 CG LEU A 33 -3.452 -4.541 2.877 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.466 -4.469 1.360 1.00 0.47 C ATOM 519 CD2 LEU A 33 -3.962 -3.234 3.472 1.00 0.37 C ATOM 0 H LEU A 33 -2.030 -6.658 3.899 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.052 -5.456 5.487 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.213 -6.541 2.655 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.343 -5.425 3.396 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.424 -4.696 3.205 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.863 -3.623 1.030 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.054 -5.390 0.948 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.491 -4.342 1.011 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.353 -2.407 3.108 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -4.999 -3.079 3.175 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -3.899 -3.280 4.559 1.00 0.37 H new ATOM 531 N GLN A 34 -4.381 -8.669 4.972 1.00 0.20 N ATOM 532 CA GLN A 34 -5.161 -9.834 5.401 1.00 0.26 C ATOM 533 C GLN A 34 -5.169 -9.958 6.939 1.00 0.29 C ATOM 534 O GLN A 34 -6.097 -10.525 7.515 1.00 0.38 O ATOM 535 CB GLN A 34 -4.630 -11.119 4.749 1.00 0.29 C ATOM 536 CG GLN A 34 -4.864 -11.169 3.238 1.00 0.33 C ATOM 537 CD GLN A 34 -4.053 -12.245 2.533 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.384 -13.058 3.172 1.00 1.12 O ATOM 539 NE2 GLN A 34 -4.103 -12.256 1.205 1.00 0.58 N ATOM 0 H GLN A 34 -3.496 -8.893 4.516 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.190 -9.690 5.071 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.562 -11.205 4.948 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -5.111 -11.980 5.213 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.923 -11.341 3.048 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.617 -10.199 2.808 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.669 -11.566 0.710 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.576 -12.954 0.681 1.00 0.58 H new ATOM 548 N GLU A 35 -4.154 -9.374 7.588 1.00 0.28 N ATOM 549 CA GLU A 35 -4.075 -9.322 9.055 1.00 0.34 C ATOM 550 C GLU A 35 -4.852 -8.107 9.593 1.00 0.34 C ATOM 551 O GLU A 35 -5.315 -8.109 10.733 1.00 0.45 O ATOM 552 CB GLU A 35 -2.610 -9.232 9.508 1.00 0.37 C ATOM 553 CG GLU A 35 -1.727 -10.364 8.991 1.00 0.65 C ATOM 554 CD GLU A 35 -0.248 -10.100 9.202 1.00 1.20 C ATOM 555 OE1 GLU A 35 0.096 -9.325 10.118 1.00 1.78 O ATOM 556 OE2 GLU A 35 0.569 -10.677 8.457 1.00 1.94 O ATOM 0 H GLU A 35 -3.369 -8.927 7.116 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.519 -10.235 9.452 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.195 -8.281 9.174 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.577 -9.229 10.598 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.001 -11.291 9.494 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.917 -10.510 7.928 1.00 0.65 H new ATOM 563 N GLN A 36 -4.952 -7.058 8.763 1.00 0.26 N ATOM 564 CA GLN A 36 -5.663 -5.823 9.117 1.00 0.28 C ATOM 565 C GLN A 36 -7.178 -6.060 9.191 1.00 0.30 C ATOM 566 O GLN A 36 -7.800 -5.857 10.237 1.00 0.39 O ATOM 567 CB GLN A 36 -5.345 -4.724 8.085 1.00 0.26 C ATOM 568 CG GLN A 36 -3.896 -4.226 8.153 1.00 0.31 C ATOM 569 CD GLN A 36 -3.783 -2.719 8.319 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.231 -1.954 7.467 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.159 -2.285 9.402 1.00 0.65 N ATOM 0 H GLN A 36 -4.542 -7.043 7.829 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.325 -5.501 10.102 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.543 -5.107 7.084 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.019 -3.882 8.243 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.390 -4.715 8.986 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.374 -4.524 7.244 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -2.801 -2.952 10.086 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.036 -1.284 9.553 1.00 0.65 H new ATOM 580 N GLY A 37 -7.756 -6.499 8.075 1.00 0.28 N ATOM 581 CA GLY A 37 -9.186 -6.776 8.024 1.00 0.33 C ATOM 582 C GLY A 37 -9.726 -6.809 6.607 1.00 0.34 C ATOM 583 O GLY A 37 -10.836 -6.337 6.354 1.00 0.46 O ATOM 0 H GLY A 37 -7.259 -6.669 7.201 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.384 -7.733 8.506 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.720 -6.016 8.594 1.00 0.33 H new ATOM 587 N PHE A 38 -8.952 -7.386 5.681 1.00 0.30 N ATOM 588 CA PHE A 38 -9.356 -7.478 4.274 1.00 0.34 C ATOM 589 C PHE A 38 -9.168 -8.903 3.753 1.00 0.45 C ATOM 590 O PHE A 38 -8.040 -9.358 3.556 1.00 0.83 O ATOM 591 CB PHE A 38 -8.549 -6.487 3.429 1.00 0.31 C ATOM 592 CG PHE A 38 -8.587 -5.079 3.970 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.615 -4.219 3.629 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.616 -4.635 4.858 1.00 1.19 C ATOM 595 CE1 PHE A 38 -9.662 -2.937 4.142 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.660 -3.358 5.371 1.00 1.19 C ATOM 597 CZ PHE A 38 -8.680 -2.509 5.014 1.00 0.29 C ATOM 0 H PHE A 38 -8.040 -7.797 5.882 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.413 -7.224 4.197 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.513 -6.822 3.378 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.936 -6.489 2.410 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.389 -4.553 2.954 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.816 -5.300 5.150 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.465 -2.271 3.862 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -6.893 -3.024 6.054 1.00 1.19 H new ATOM 0 HZ PHE A 38 -8.714 -1.507 5.415 1.00 0.29 H new ATOM 607 N ASP A 39 -10.284 -9.600 3.534 1.00 0.46 N ATOM 608 CA ASP A 39 -10.271 -11.000 3.065 1.00 0.58 C ATOM 609 C ASP A 39 -10.613 -11.104 1.575 1.00 0.69 C ATOM 610 O ASP A 39 -11.233 -12.075 1.134 1.00 1.55 O ATOM 611 CB ASP A 39 -11.281 -11.840 3.866 1.00 0.72 C ATOM 612 CG ASP A 39 -10.905 -12.030 5.324 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.747 -11.753 5.691 1.00 2.24 O ATOM 614 OD2 ASP A 39 -11.779 -12.448 6.107 1.00 2.21 O ATOM 0 H ASP A 39 -11.220 -9.220 3.673 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.261 -11.380 3.218 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -12.259 -11.362 3.813 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.378 -12.819 3.396 1.00 0.72 H new ATOM 619 N ASN A 40 -10.229 -10.094 0.815 1.00 0.95 N ATOM 620 CA ASN A 40 -10.449 -10.064 -0.633 1.00 1.07 C ATOM 621 C ASN A 40 -9.345 -9.240 -1.295 1.00 0.91 C ATOM 622 O ASN A 40 -9.600 -8.200 -1.906 1.00 1.18 O ATOM 623 CB ASN A 40 -11.854 -9.521 -0.996 1.00 1.35 C ATOM 624 CG ASN A 40 -12.270 -8.282 -0.207 1.00 1.76 C ATOM 625 OD1 ASN A 40 -11.966 -7.152 -0.593 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.983 -8.486 0.894 1.00 2.30 N ATOM 0 H ASN A 40 -9.755 -9.267 1.178 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.409 -11.086 -1.010 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -11.876 -9.285 -2.060 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -12.589 -10.308 -0.829 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -13.298 -7.692 1.452 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -13.215 -9.436 1.182 1.00 2.30 H new ATOM 633 N ILE A 41 -8.110 -9.715 -1.143 1.00 0.58 N ATOM 634 CA ILE A 41 -6.928 -9.018 -1.642 1.00 0.44 C ATOM 635 C ILE A 41 -5.877 -10.030 -2.123 1.00 0.39 C ATOM 636 O ILE A 41 -5.667 -11.072 -1.492 1.00 0.62 O ATOM 637 CB ILE A 41 -6.359 -8.087 -0.518 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.761 -6.627 -0.776 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.846 -8.191 -0.353 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.717 -5.831 -1.528 1.00 1.68 C ATOM 0 H ILE A 41 -7.902 -10.594 -0.670 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.200 -8.398 -2.496 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.800 -8.433 0.417 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.693 -6.611 -1.340 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.958 -6.140 0.179 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.520 -7.520 0.442 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.578 -9.216 -0.096 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.358 -7.912 -1.287 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -6.072 -4.811 -1.673 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.790 -5.815 -0.956 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.536 -6.293 -2.498 1.00 1.68 H new ATOM 652 N ASN A 42 -5.235 -9.719 -3.253 1.00 0.33 N ATOM 653 CA ASN A 42 -4.187 -10.573 -3.833 1.00 0.31 C ATOM 654 C ASN A 42 -3.063 -9.717 -4.440 1.00 0.24 C ATOM 655 O ASN A 42 -3.163 -8.487 -4.496 1.00 0.25 O ATOM 656 CB ASN A 42 -4.778 -11.546 -4.884 1.00 0.40 C ATOM 657 CG ASN A 42 -5.339 -10.866 -6.131 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.387 -9.640 -6.228 1.00 0.66 O ATOM 659 ND2 ASN A 42 -5.771 -11.666 -7.094 1.00 0.91 N ATOM 0 H ASN A 42 -5.424 -8.873 -3.791 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.758 -11.174 -3.031 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.002 -12.249 -5.187 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.571 -12.129 -4.416 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -6.159 -11.270 -7.950 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -5.716 -12.678 -6.979 1.00 0.91 H new ATOM 666 N GLN A 43 -2.005 -10.383 -4.920 1.00 0.24 N ATOM 667 CA GLN A 43 -0.837 -9.706 -5.507 1.00 0.26 C ATOM 668 C GLN A 43 -1.217 -8.782 -6.678 1.00 0.22 C ATOM 669 O GLN A 43 -0.640 -7.704 -6.831 1.00 0.24 O ATOM 670 CB GLN A 43 0.197 -10.744 -5.975 1.00 0.37 C ATOM 671 CG GLN A 43 1.614 -10.186 -6.088 1.00 0.56 C ATOM 672 CD GLN A 43 2.631 -11.228 -6.527 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.733 -11.306 -5.983 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.267 -12.031 -7.517 1.00 1.43 N ATOM 0 H GLN A 43 -1.932 -11.400 -4.914 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.406 -9.080 -4.726 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.200 -11.582 -5.278 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.108 -11.137 -6.945 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.618 -9.361 -6.800 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.915 -9.776 -5.124 1.00 0.56 H new ATOM 0 HE21 GLN A 43 1.344 -11.933 -7.940 1.00 1.43 H new ATOM 0 HE22 GLN A 43 2.910 -12.747 -7.855 1.00 1.43 H new ATOM 683 N SER A 44 -2.201 -9.198 -7.483 1.00 0.25 N ATOM 684 CA SER A 44 -2.652 -8.420 -8.642 1.00 0.29 C ATOM 685 C SER A 44 -3.285 -7.086 -8.224 1.00 0.28 C ATOM 686 O SER A 44 -2.962 -6.038 -8.784 1.00 0.34 O ATOM 687 CB SER A 44 -3.649 -9.251 -9.477 1.00 0.36 C ATOM 688 OG SER A 44 -3.398 -10.649 -9.366 1.00 0.83 O ATOM 0 H SER A 44 -2.703 -10.076 -7.351 1.00 0.25 H new ATOM 0 HA SER A 44 -1.777 -8.188 -9.249 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.666 -9.037 -9.147 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.584 -8.952 -10.523 1.00 0.36 H new ATOM 0 HG SER A 44 -4.050 -11.142 -9.907 1.00 0.83 H new ATOM 694 N LYS A 45 -4.150 -7.127 -7.209 1.00 0.27 N ATOM 695 CA LYS A 45 -4.797 -5.915 -6.684 1.00 0.30 C ATOM 696 C LYS A 45 -3.771 -4.976 -6.026 1.00 0.22 C ATOM 697 O LYS A 45 -3.919 -3.757 -6.068 1.00 0.26 O ATOM 698 CB LYS A 45 -5.897 -6.297 -5.669 1.00 0.39 C ATOM 699 CG LYS A 45 -7.221 -5.554 -5.864 1.00 0.64 C ATOM 700 CD LYS A 45 -8.406 -6.518 -5.955 1.00 1.44 C ATOM 701 CE LYS A 45 -9.740 -5.813 -5.718 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.826 -4.515 -6.437 1.00 2.16 N ATOM 0 H LYS A 45 -4.421 -7.986 -6.731 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.251 -5.385 -7.521 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.082 -7.369 -5.738 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.529 -6.101 -4.662 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.376 -4.864 -5.034 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.170 -4.954 -6.772 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.415 -6.989 -6.938 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.282 -7.314 -5.221 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.554 -6.461 -6.043 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.875 -5.644 -4.650 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.813 -4.188 -6.446 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -9.232 -3.811 -5.954 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -9.493 -4.637 -7.415 1.00 2.16 H new ATOM 716 N VAL A 46 -2.728 -5.566 -5.436 1.00 0.17 N ATOM 717 CA VAL A 46 -1.657 -4.819 -4.766 1.00 0.15 C ATOM 718 C VAL A 46 -0.722 -4.147 -5.783 1.00 0.15 C ATOM 719 O VAL A 46 -0.391 -2.971 -5.633 1.00 0.20 O ATOM 720 CB VAL A 46 -0.885 -5.748 -3.791 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.440 -5.142 -3.328 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.774 -6.058 -2.583 1.00 0.22 C ATOM 0 H VAL A 46 -2.601 -6.578 -5.409 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.107 -4.018 -4.180 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.641 -6.665 -4.327 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.938 -5.833 -2.648 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.078 -4.960 -4.192 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.249 -4.201 -2.813 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.237 -6.710 -1.894 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -2.034 -5.129 -2.075 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.684 -6.555 -2.919 1.00 0.22 H new ATOM 732 N SER A 47 -0.342 -4.866 -6.846 1.00 0.17 N ATOM 733 CA SER A 47 0.503 -4.297 -7.905 1.00 0.21 C ATOM 734 C SER A 47 -0.256 -3.213 -8.690 1.00 0.22 C ATOM 735 O SER A 47 0.318 -2.177 -9.056 1.00 0.24 O ATOM 736 CB SER A 47 1.010 -5.403 -8.846 1.00 0.29 C ATOM 737 OG SER A 47 -0.016 -6.331 -9.173 1.00 1.26 O ATOM 0 H SER A 47 -0.605 -5.840 -6.996 1.00 0.17 H new ATOM 0 HA SER A 47 1.367 -3.827 -7.436 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.397 -4.953 -9.760 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.839 -5.930 -8.374 1.00 0.29 H new ATOM 0 HG SER A 47 -0.165 -6.934 -8.415 1.00 1.26 H new ATOM 743 N ARG A 48 -1.564 -3.427 -8.883 1.00 0.23 N ATOM 744 CA ARG A 48 -2.421 -2.446 -9.556 1.00 0.26 C ATOM 745 C ARG A 48 -2.596 -1.195 -8.685 1.00 0.20 C ATOM 746 O ARG A 48 -2.465 -0.075 -9.171 1.00 0.22 O ATOM 747 CB ARG A 48 -3.793 -3.058 -9.889 1.00 0.32 C ATOM 748 CG ARG A 48 -3.776 -3.983 -11.105 1.00 0.41 C ATOM 749 CD ARG A 48 -4.659 -3.457 -12.241 1.00 1.03 C ATOM 750 NE ARG A 48 -6.093 -3.600 -11.955 1.00 1.58 N ATOM 751 CZ ARG A 48 -6.753 -4.756 -12.000 1.00 2.32 C ATOM 752 NH1 ARG A 48 -6.123 -5.876 -12.311 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.045 -4.786 -11.722 1.00 3.20 N ATOM 0 H ARG A 48 -2.051 -4.271 -8.582 1.00 0.23 H new ATOM 0 HA ARG A 48 -1.936 -2.157 -10.488 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.151 -3.617 -9.024 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.506 -2.253 -10.066 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -2.752 -4.092 -11.463 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -4.118 -4.975 -10.810 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -4.430 -2.406 -12.417 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -4.420 -3.993 -13.160 1.00 1.03 H new ATOM 0 HE ARG A 48 -6.616 -2.761 -11.706 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -5.124 -5.859 -12.519 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -6.635 -6.757 -12.343 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.533 -3.926 -11.474 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -8.553 -5.670 -11.756 1.00 3.20 H new ATOM 767 N MET A 49 -2.837 -1.398 -7.382 1.00 0.17 N ATOM 768 CA MET A 49 -2.981 -0.285 -6.433 1.00 0.16 C ATOM 769 C MET A 49 -1.668 0.508 -6.298 1.00 0.13 C ATOM 770 O MET A 49 -1.695 1.733 -6.198 1.00 0.14 O ATOM 771 CB MET A 49 -3.448 -0.791 -5.055 1.00 0.18 C ATOM 772 CG MET A 49 -4.956 -0.970 -4.955 1.00 0.27 C ATOM 773 SD MET A 49 -5.479 -1.554 -3.332 1.00 1.49 S ATOM 774 CE MET A 49 -6.958 -0.567 -3.066 1.00 2.00 C ATOM 0 H MET A 49 -2.936 -2.322 -6.961 1.00 0.17 H new ATOM 0 HA MET A 49 -3.743 0.387 -6.829 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.962 -1.743 -4.842 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.122 -0.088 -4.289 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.446 -0.020 -5.170 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.285 -1.678 -5.715 1.00 0.27 H new ATOM 0 HE1 MET A 49 -6.754 0.200 -2.319 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.252 -0.092 -4.002 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.766 -1.209 -2.716 1.00 2.00 H new ATOM 784 N LEU A 50 -0.522 -0.192 -6.353 1.00 0.13 N ATOM 785 CA LEU A 50 0.801 0.455 -6.291 1.00 0.14 C ATOM 786 C LEU A 50 0.989 1.451 -7.445 1.00 0.17 C ATOM 787 O LEU A 50 1.368 2.602 -7.220 1.00 0.21 O ATOM 788 CB LEU A 50 1.932 -0.600 -6.291 1.00 0.18 C ATOM 789 CG LEU A 50 2.322 -1.121 -4.901 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.819 -2.559 -4.980 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.370 -0.231 -4.254 1.00 0.32 C ATOM 0 H LEU A 50 -0.485 -1.208 -6.440 1.00 0.13 H new ATOM 0 HA LEU A 50 0.853 1.012 -5.356 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.623 -1.444 -6.907 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.814 -0.167 -6.763 1.00 0.18 H new ATOM 0 HG LEU A 50 1.428 -1.099 -4.277 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.089 -2.906 -3.983 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.031 -3.195 -5.384 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.693 -2.607 -5.630 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.626 -0.626 -3.271 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.263 -0.207 -4.879 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.974 0.779 -4.148 1.00 0.32 H new ATOM 803 N THR A 51 0.663 1.020 -8.668 1.00 0.19 N ATOM 804 CA THR A 51 0.774 1.883 -9.856 1.00 0.23 C ATOM 805 C THR A 51 -0.376 2.912 -9.922 1.00 0.24 C ATOM 806 O THR A 51 -0.168 4.055 -10.339 1.00 0.32 O ATOM 807 CB THR A 51 0.815 1.019 -11.130 1.00 0.28 C ATOM 808 OG1 THR A 51 1.926 0.130 -11.085 1.00 0.35 O ATOM 809 CG2 THR A 51 0.920 1.818 -12.416 1.00 0.34 C ATOM 0 H THR A 51 0.320 0.080 -8.865 1.00 0.19 H new ATOM 0 HA THR A 51 1.704 2.447 -9.782 1.00 0.23 H new ATOM 0 HB THR A 51 -0.135 0.485 -11.143 1.00 0.28 H new ATOM 0 HG1 THR A 51 1.942 -0.416 -11.899 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.943 1.137 -13.267 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.058 2.480 -12.505 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.834 2.412 -12.402 1.00 0.34 H new ATOM 817 N LYS A 52 -1.570 2.510 -9.474 1.00 0.20 N ATOM 818 CA LYS A 52 -2.747 3.394 -9.456 1.00 0.22 C ATOM 819 C LYS A 52 -2.539 4.576 -8.502 1.00 0.24 C ATOM 820 O LYS A 52 -2.766 5.727 -8.871 1.00 0.32 O ATOM 821 CB LYS A 52 -4.003 2.606 -9.035 1.00 0.22 C ATOM 822 CG LYS A 52 -5.284 3.446 -8.980 1.00 0.32 C ATOM 823 CD LYS A 52 -5.688 3.779 -7.542 1.00 0.46 C ATOM 824 CE LYS A 52 -7.069 4.427 -7.472 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.171 5.634 -8.333 1.00 1.23 N ATOM 0 H LYS A 52 -1.750 1.572 -9.116 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.884 3.783 -10.465 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.152 1.782 -9.733 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.829 2.165 -8.054 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.136 4.370 -9.539 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.094 2.905 -9.468 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.684 2.868 -6.944 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.950 4.451 -7.104 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.824 3.702 -7.776 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.287 4.700 -6.440 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.067 6.124 -8.139 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.376 6.273 -8.131 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.141 5.350 -9.333 1.00 1.23 H new ATOM 839 N PHE A 53 -2.119 4.273 -7.270 1.00 0.23 N ATOM 840 CA PHE A 53 -1.883 5.297 -6.245 1.00 0.27 C ATOM 841 C PHE A 53 -0.590 6.088 -6.509 1.00 0.31 C ATOM 842 O PHE A 53 -0.491 7.256 -6.135 1.00 0.49 O ATOM 843 CB PHE A 53 -1.835 4.650 -4.848 1.00 0.25 C ATOM 844 CG PHE A 53 -3.189 4.251 -4.322 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.237 5.161 -4.275 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.415 2.959 -3.879 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.475 4.786 -3.795 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.647 2.580 -3.400 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.681 3.493 -3.358 1.00 0.37 C ATOM 0 H PHE A 53 -1.934 3.320 -6.956 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.713 6.002 -6.288 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.195 3.768 -4.887 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.374 5.348 -4.149 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -4.081 6.173 -4.618 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.612 2.238 -3.910 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.282 5.503 -3.761 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.805 1.568 -3.057 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.650 3.196 -2.984 1.00 0.37 H new ATOM 859 N GLY A 54 0.390 5.447 -7.158 1.00 0.27 N ATOM 860 CA GLY A 54 1.660 6.101 -7.458 1.00 0.32 C ATOM 861 C GLY A 54 2.677 5.926 -6.345 1.00 0.28 C ATOM 862 O GLY A 54 3.195 6.907 -5.803 1.00 0.32 O ATOM 0 H GLY A 54 0.324 4.482 -7.482 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.065 5.694 -8.384 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.488 7.164 -7.625 1.00 0.32 H new ATOM 866 N ALA A 55 2.956 4.669 -5.996 1.00 0.25 N ATOM 867 CA ALA A 55 3.916 4.340 -4.939 1.00 0.24 C ATOM 868 C ALA A 55 5.359 4.458 -5.435 1.00 0.25 C ATOM 869 O ALA A 55 5.664 4.128 -6.587 1.00 0.43 O ATOM 870 CB ALA A 55 3.659 2.937 -4.402 1.00 0.30 C ATOM 0 H ALA A 55 2.526 3.854 -6.434 1.00 0.25 H new ATOM 0 HA ALA A 55 3.777 5.060 -4.133 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.381 2.710 -3.618 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.650 2.883 -3.993 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.762 2.213 -5.211 1.00 0.30 H new ATOM 876 N VAL A 56 6.238 4.908 -4.538 1.00 0.22 N ATOM 877 CA VAL A 56 7.661 5.082 -4.833 1.00 0.26 C ATOM 878 C VAL A 56 8.520 4.359 -3.794 1.00 0.26 C ATOM 879 O VAL A 56 8.238 4.413 -2.599 1.00 0.39 O ATOM 880 CB VAL A 56 8.044 6.586 -4.878 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.123 7.335 -5.829 1.00 0.55 C ATOM 882 CG2 VAL A 56 7.992 7.229 -3.490 1.00 0.44 C ATOM 0 H VAL A 56 5.982 5.163 -3.584 1.00 0.22 H new ATOM 0 HA VAL A 56 7.850 4.647 -5.815 1.00 0.26 H new ATOM 0 HB VAL A 56 9.071 6.651 -5.238 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.402 8.388 -5.851 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.214 6.914 -6.830 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.092 7.240 -5.488 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.267 8.281 -3.566 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.982 7.146 -3.088 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.690 6.719 -2.826 1.00 0.44 H new ATOM 892 N ARG A 57 9.563 3.671 -4.255 1.00 0.39 N ATOM 893 CA ARG A 57 10.465 2.943 -3.359 1.00 0.41 C ATOM 894 C ARG A 57 11.596 3.853 -2.879 1.00 0.46 C ATOM 895 O ARG A 57 12.221 4.550 -3.686 1.00 0.58 O ATOM 896 CB ARG A 57 11.046 1.700 -4.059 1.00 0.48 C ATOM 897 CG ARG A 57 10.016 0.613 -4.313 1.00 0.65 C ATOM 898 CD ARG A 57 10.655 -0.702 -4.746 1.00 0.87 C ATOM 899 NE ARG A 57 11.623 -1.196 -3.761 1.00 0.83 N ATOM 900 CZ ARG A 57 12.270 -2.358 -3.861 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.075 -3.150 -4.911 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.123 -2.719 -2.917 1.00 1.34 N ATOM 0 H ARG A 57 9.806 3.601 -5.243 1.00 0.39 H new ATOM 0 HA ARG A 57 9.889 2.615 -2.494 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.488 2.001 -5.009 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.851 1.292 -3.448 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.433 0.450 -3.407 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.321 0.947 -5.083 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.877 -1.451 -4.896 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.153 -0.564 -5.705 1.00 0.87 H new ATOM 0 HE ARG A 57 11.814 -0.613 -2.946 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.427 -2.870 -5.647 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.574 -4.037 -4.980 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.285 -2.109 -2.115 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.619 -3.607 -2.991 1.00 1.34 H new ATOM 916 N THR A 58 11.846 3.856 -1.568 1.00 0.44 N ATOM 917 CA THR A 58 12.914 4.686 -0.991 1.00 0.54 C ATOM 918 C THR A 58 13.359 4.153 0.381 1.00 0.50 C ATOM 919 O THR A 58 12.820 3.164 0.886 1.00 0.44 O ATOM 920 CB THR A 58 12.464 6.163 -0.896 1.00 0.69 C ATOM 921 OG1 THR A 58 13.588 7.030 -0.880 1.00 1.32 O ATOM 922 CG2 THR A 58 11.607 6.482 0.316 1.00 1.17 C ATOM 0 H THR A 58 11.330 3.299 -0.887 1.00 0.44 H new ATOM 0 HA THR A 58 13.776 4.634 -1.656 1.00 0.54 H new ATOM 0 HB THR A 58 11.850 6.322 -1.782 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.283 7.960 -0.821 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.337 7.538 0.303 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.702 5.876 0.291 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.166 6.262 1.225 1.00 1.17 H new ATOM 930 N ARG A 59 14.368 4.811 0.965 1.00 0.59 N ATOM 931 CA ARG A 59 14.939 4.410 2.254 1.00 0.63 C ATOM 932 C ARG A 59 14.005 4.743 3.430 1.00 0.69 C ATOM 933 O ARG A 59 13.439 5.839 3.493 1.00 0.83 O ATOM 934 CB ARG A 59 16.302 5.099 2.450 1.00 0.78 C ATOM 935 CG ARG A 59 17.495 4.228 2.065 1.00 1.38 C ATOM 936 CD ARG A 59 18.755 4.611 2.837 1.00 1.32 C ATOM 937 NE ARG A 59 19.481 5.716 2.201 1.00 1.45 N ATOM 938 CZ ARG A 59 19.269 7.009 2.462 1.00 1.72 C ATOM 939 NH1 ARG A 59 18.363 7.378 3.358 1.00 2.35 N ATOM 940 NH2 ARG A 59 19.980 7.930 1.831 1.00 2.08 N ATOM 0 H ARG A 59 14.810 5.635 0.557 1.00 0.59 H new ATOM 0 HA ARG A 59 15.068 3.328 2.240 1.00 0.63 H new ATOM 0 HB2 ARG A 59 16.325 6.013 1.856 1.00 0.78 H new ATOM 0 HB3 ARG A 59 16.402 5.395 3.494 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.257 3.182 2.256 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.682 4.322 0.995 1.00 1.38 H new ATOM 0 HD2 ARG A 59 18.484 4.895 3.854 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.411 3.743 2.912 1.00 1.32 H new ATOM 0 HE ARG A 59 20.196 5.481 1.513 1.00 1.45 H new ATOM 0 HH11 ARG A 59 17.820 6.672 3.855 1.00 2.35 H new ATOM 0 HH12 ARG A 59 18.209 8.368 3.550 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.686 7.651 1.149 1.00 2.08 H new ATOM 0 HH22 ARG A 59 19.822 8.919 2.026 1.00 2.08 H new ATOM 954 N ASN A 60 13.905 3.814 4.390 1.00 0.68 N ATOM 955 CA ASN A 60 13.063 3.996 5.586 1.00 0.81 C ATOM 956 C ASN A 60 13.918 4.286 6.834 1.00 0.95 C ATOM 957 O ASN A 60 15.081 4.686 6.723 1.00 1.04 O ATOM 958 CB ASN A 60 12.152 2.759 5.801 1.00 0.82 C ATOM 959 CG ASN A 60 12.889 1.489 6.223 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.119 1.449 6.274 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.137 0.443 6.538 1.00 0.83 N ATOM 0 H ASN A 60 14.399 2.922 4.363 1.00 0.68 H new ATOM 0 HA ASN A 60 12.424 4.864 5.423 1.00 0.81 H new ATOM 0 HB2 ASN A 60 11.408 3.000 6.560 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.611 2.558 4.876 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.575 -0.429 6.834 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.121 0.511 6.485 1.00 0.83 H new ATOM 968 N ALA A 61 13.344 4.038 8.018 1.00 1.04 N ATOM 969 CA ALA A 61 14.031 4.277 9.298 1.00 1.20 C ATOM 970 C ALA A 61 15.327 3.461 9.448 1.00 1.20 C ATOM 971 O ALA A 61 16.259 3.905 10.121 1.00 1.38 O ATOM 972 CB ALA A 61 13.086 3.976 10.457 1.00 1.32 C ATOM 0 H ALA A 61 12.398 3.669 8.118 1.00 1.04 H new ATOM 0 HA ALA A 61 14.319 5.328 9.312 1.00 1.20 H new ATOM 0 HB1 ALA A 61 13.600 4.155 11.401 1.00 1.32 H new ATOM 0 HB2 ALA A 61 12.212 4.624 10.391 1.00 1.32 H new ATOM 0 HB3 ALA A 61 12.770 2.934 10.407 1.00 1.32 H new ATOM 978 N LYS A 62 15.375 2.267 8.841 1.00 1.07 N ATOM 979 CA LYS A 62 16.566 1.405 8.912 1.00 1.12 C ATOM 980 C LYS A 62 17.313 1.333 7.575 1.00 1.01 C ATOM 981 O LYS A 62 18.042 0.373 7.315 1.00 1.02 O ATOM 982 CB LYS A 62 16.187 -0.005 9.370 1.00 1.21 C ATOM 983 CG LYS A 62 15.822 -0.096 10.853 1.00 1.40 C ATOM 984 CD LYS A 62 14.559 -0.919 11.087 1.00 2.00 C ATOM 985 CE LYS A 62 13.328 -0.033 11.239 1.00 2.34 C ATOM 986 NZ LYS A 62 12.107 -0.822 11.541 1.00 2.62 N ATOM 0 H LYS A 62 14.606 1.876 8.297 1.00 1.07 H new ATOM 0 HA LYS A 62 17.237 1.856 9.643 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.343 -0.355 8.776 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.020 -0.678 9.169 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.651 -0.542 11.403 1.00 1.40 H new ATOM 0 HG3 LYS A 62 15.678 0.908 11.252 1.00 1.40 H new ATOM 0 HD2 LYS A 62 14.412 -1.605 10.253 1.00 2.00 H new ATOM 0 HD3 LYS A 62 14.682 -1.528 11.983 1.00 2.00 H new ATOM 0 HE2 LYS A 62 13.498 0.690 12.037 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.175 0.535 10.321 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 11.294 -0.181 11.636 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 11.929 -1.495 10.768 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 12.242 -1.344 12.430 1.00 2.62 H new ATOM 1000 N MET A 63 17.170 2.374 6.753 1.00 0.97 N ATOM 1001 CA MET A 63 17.889 2.485 5.472 1.00 0.94 C ATOM 1002 C MET A 63 17.469 1.415 4.441 1.00 0.80 C ATOM 1003 O MET A 63 18.167 1.209 3.447 1.00 0.86 O ATOM 1004 CB MET A 63 19.419 2.425 5.701 1.00 1.12 C ATOM 1005 CG MET A 63 19.891 3.068 6.996 1.00 1.30 C ATOM 1006 SD MET A 63 19.237 4.732 7.246 1.00 2.18 S ATOM 1007 CE MET A 63 19.735 5.053 8.938 1.00 3.12 C ATOM 0 H MET A 63 16.556 3.164 6.951 1.00 0.97 H new ATOM 0 HA MET A 63 17.615 3.453 5.052 1.00 0.94 H new ATOM 0 HB2 MET A 63 19.734 1.381 5.693 1.00 1.12 H new ATOM 0 HB3 MET A 63 19.918 2.915 4.865 1.00 1.12 H new ATOM 0 HG2 MET A 63 19.595 2.439 7.835 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.980 3.109 6.997 1.00 1.30 H new ATOM 0 HE1 MET A 63 19.400 6.047 9.234 1.00 3.12 H new ATOM 0 HE2 MET A 63 19.288 4.308 9.596 1.00 3.12 H new ATOM 0 HE3 MET A 63 20.821 4.999 9.014 1.00 3.12 H new ATOM 1017 N GLU A 64 16.323 0.762 4.661 1.00 0.73 N ATOM 1018 CA GLU A 64 15.817 -0.260 3.734 1.00 0.64 C ATOM 1019 C GLU A 64 15.076 0.391 2.563 1.00 0.52 C ATOM 1020 O GLU A 64 14.227 1.258 2.770 1.00 0.49 O ATOM 1021 CB GLU A 64 14.863 -1.229 4.452 1.00 0.70 C ATOM 1022 CG GLU A 64 15.376 -1.749 5.789 1.00 0.88 C ATOM 1023 CD GLU A 64 14.405 -2.712 6.435 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.412 -3.901 6.058 1.00 1.79 O ATOM 1025 OE2 GLU A 64 13.596 -2.269 7.273 1.00 2.03 O ATOM 0 H GLU A 64 15.727 0.922 5.473 1.00 0.73 H new ATOM 0 HA GLU A 64 16.677 -0.815 3.358 1.00 0.64 H new ATOM 0 HB2 GLU A 64 13.910 -0.726 4.614 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.668 -2.078 3.797 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.334 -2.246 5.640 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.553 -0.909 6.460 1.00 0.88 H new ATOM 1032 N MET A 65 15.375 -0.055 1.340 1.00 0.52 N ATOM 1033 CA MET A 65 14.704 0.456 0.137 1.00 0.48 C ATOM 1034 C MET A 65 13.318 -0.184 -0.009 1.00 0.43 C ATOM 1035 O MET A 65 13.144 -1.154 -0.751 1.00 0.62 O ATOM 1036 CB MET A 65 15.559 0.174 -1.108 1.00 0.58 C ATOM 1037 CG MET A 65 16.851 0.985 -1.165 1.00 0.71 C ATOM 1038 SD MET A 65 16.558 2.762 -1.322 1.00 1.38 S ATOM 1039 CE MET A 65 16.055 2.886 -3.034 1.00 1.18 C ATOM 0 H MET A 65 16.078 -0.770 1.154 1.00 0.52 H new ATOM 0 HA MET A 65 14.580 1.534 0.236 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.806 -0.887 -1.135 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.968 0.387 -1.999 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.433 0.796 -0.263 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.451 0.645 -2.009 1.00 0.71 H new ATOM 0 HE1 MET A 65 15.978 3.936 -3.316 1.00 1.18 H new ATOM 0 HE2 MET A 65 16.793 2.394 -3.667 1.00 1.18 H new ATOM 0 HE3 MET A 65 15.086 2.404 -3.164 1.00 1.18 H new ATOM 1049 N VAL A 66 12.347 0.353 0.729 1.00 0.32 N ATOM 1050 CA VAL A 66 10.983 -0.182 0.759 1.00 0.28 C ATOM 1051 C VAL A 66 9.983 0.711 0.016 1.00 0.25 C ATOM 1052 O VAL A 66 10.295 1.838 -0.369 1.00 0.30 O ATOM 1053 CB VAL A 66 10.507 -0.382 2.226 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.353 -1.443 2.926 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.546 0.929 3.007 1.00 0.31 C ATOM 0 H VAL A 66 12.482 1.171 1.323 1.00 0.32 H new ATOM 0 HA VAL A 66 11.016 -1.143 0.245 1.00 0.28 H new ATOM 0 HB VAL A 66 9.472 -0.724 2.195 1.00 0.29 H new ATOM 0 HG11 VAL A 66 11.004 -1.568 3.951 1.00 0.32 H new ATOM 0 HG12 VAL A 66 11.263 -2.390 2.394 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.397 -1.129 2.934 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.207 0.754 4.028 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.566 1.312 3.024 1.00 0.31 H new ATOM 0 HG23 VAL A 66 9.892 1.658 2.528 1.00 0.31 H new ATOM 1065 N TYR A 67 8.777 0.176 -0.181 1.00 0.23 N ATOM 1066 CA TYR A 67 7.680 0.887 -0.835 1.00 0.22 C ATOM 1067 C TYR A 67 7.142 1.996 0.063 1.00 0.23 C ATOM 1068 O TYR A 67 6.877 1.778 1.250 1.00 0.36 O ATOM 1069 CB TYR A 67 6.524 -0.078 -1.193 1.00 0.22 C ATOM 1070 CG TYR A 67 6.644 -0.744 -2.551 1.00 0.20 C ATOM 1071 CD1 TYR A 67 7.070 -0.028 -3.662 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.261 -2.071 -2.733 1.00 1.16 C ATOM 1073 CE1 TYR A 67 7.163 -0.618 -4.901 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.345 -2.675 -3.975 1.00 1.13 C ATOM 1075 CZ TYR A 67 6.797 -1.941 -5.059 1.00 0.26 C ATOM 1076 OH TYR A 67 6.895 -2.531 -6.299 1.00 0.32 O ATOM 0 H TYR A 67 8.533 -0.770 0.112 1.00 0.23 H new ATOM 0 HA TYR A 67 8.078 1.323 -1.752 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.467 -0.853 -0.428 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.585 0.474 -1.157 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.334 1.013 -3.551 1.00 1.15 H new ATOM 0 HD2 TYR A 67 5.892 -2.638 -1.891 1.00 1.16 H new ATOM 0 HE1 TYR A 67 7.521 -0.050 -5.747 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.061 -3.710 -4.098 1.00 1.13 H new ATOM 0 HH TYR A 67 6.600 -3.464 -6.242 1.00 0.32 H new ATOM 1086 N CYS A 68 6.944 3.165 -0.528 1.00 0.17 N ATOM 1087 CA CYS A 68 6.426 4.330 0.177 1.00 0.17 C ATOM 1088 C CYS A 68 5.407 5.052 -0.694 1.00 0.20 C ATOM 1089 O CYS A 68 5.345 4.842 -1.908 1.00 0.27 O ATOM 1090 CB CYS A 68 7.578 5.275 0.546 1.00 0.16 C ATOM 1091 SG CYS A 68 8.829 4.531 1.625 1.00 1.61 S ATOM 0 H CYS A 68 7.139 3.334 -1.515 1.00 0.17 H new ATOM 0 HA CYS A 68 5.935 4.004 1.094 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.061 5.617 -0.370 1.00 0.16 H new ATOM 0 HB3 CYS A 68 7.167 6.156 1.038 1.00 0.16 H new ATOM 0 HG CYS A 68 9.398 3.538 1.009 1.00 1.61 H new ATOM 1097 N LEU A 69 4.576 5.873 -0.065 1.00 0.21 N ATOM 1098 CA LEU A 69 3.561 6.638 -0.783 1.00 0.25 C ATOM 1099 C LEU A 69 3.856 8.123 -0.675 1.00 0.30 C ATOM 1100 O LEU A 69 4.281 8.596 0.383 1.00 0.41 O ATOM 1101 CB LEU A 69 2.161 6.357 -0.215 1.00 0.36 C ATOM 1102 CG LEU A 69 1.043 6.115 -1.238 1.00 0.48 C ATOM 1103 CD1 LEU A 69 0.315 7.413 -1.569 1.00 0.61 C ATOM 1104 CD2 LEU A 69 1.554 5.383 -2.478 1.00 0.94 C ATOM 0 H LEU A 69 4.584 6.027 0.943 1.00 0.21 H new ATOM 0 HA LEU A 69 3.585 6.333 -1.829 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.225 5.483 0.434 1.00 0.36 H new ATOM 0 HB3 LEU A 69 1.872 7.200 0.413 1.00 0.36 H new ATOM 0 HG LEU A 69 0.308 5.450 -0.784 1.00 0.48 H new ATOM 0 HD11 LEU A 69 -0.472 7.213 -2.296 1.00 0.61 H new ATOM 0 HD12 LEU A 69 -0.126 7.825 -0.661 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.022 8.130 -1.987 1.00 0.61 H new ATOM 0 HD21 LEU A 69 0.731 5.232 -3.176 1.00 0.94 H new ATOM 0 HD22 LEU A 69 2.332 5.978 -2.957 1.00 0.94 H new ATOM 0 HD23 LEU A 69 1.965 4.416 -2.186 1.00 0.94 H new ATOM 1116 N PRO A 70 3.537 8.893 -1.728 1.00 0.37 N ATOM 1117 CA PRO A 70 3.699 10.352 -1.721 1.00 0.51 C ATOM 1118 C PRO A 70 2.871 11.045 -0.615 1.00 0.71 C ATOM 1119 O PRO A 70 2.341 10.407 0.302 1.00 1.00 O ATOM 1120 CB PRO A 70 3.178 10.793 -3.106 1.00 0.70 C ATOM 1121 CG PRO A 70 3.137 9.562 -3.948 1.00 0.64 C ATOM 1122 CD PRO A 70 3.027 8.385 -3.016 1.00 0.41 C ATOM 0 HA PRO A 70 4.736 10.626 -1.525 1.00 0.51 H new ATOM 0 HB2 PRO A 70 2.188 11.242 -3.024 1.00 0.70 H new ATOM 0 HB3 PRO A 70 3.833 11.544 -3.547 1.00 0.70 H new ATOM 0 HG2 PRO A 70 2.288 9.592 -4.631 1.00 0.64 H new ATOM 0 HG3 PRO A 70 4.036 9.485 -4.560 1.00 0.64 H new ATOM 0 HD2 PRO A 70 1.996 8.042 -2.928 1.00 0.41 H new ATOM 0 HD3 PRO A 70 3.616 7.539 -3.372 1.00 0.41 H new ATOM 1130 N ALA A 71 2.717 12.350 -0.762 1.00 0.96 N ATOM 1131 CA ALA A 71 1.907 13.176 0.139 1.00 1.23 C ATOM 1132 C ALA A 71 0.415 13.020 -0.183 1.00 1.34 C ATOM 1133 O ALA A 71 -0.048 11.928 -0.517 1.00 1.89 O ATOM 1134 CB ALA A 71 2.349 14.635 0.034 1.00 1.66 C ATOM 0 H ALA A 71 3.153 12.879 -1.517 1.00 0.96 H new ATOM 0 HA ALA A 71 2.057 12.843 1.166 1.00 1.23 H new ATOM 0 HB1 ALA A 71 1.746 15.247 0.704 1.00 1.66 H new ATOM 0 HB2 ALA A 71 3.399 14.718 0.313 1.00 1.66 H new ATOM 0 HB3 ALA A 71 2.218 14.982 -0.991 1.00 1.66 H new ATOM 1140 N GLU A 72 -0.328 14.118 -0.078 1.00 1.48 N ATOM 1141 CA GLU A 72 -1.766 14.129 -0.375 1.00 1.76 C ATOM 1142 C GLU A 72 -2.012 13.845 -1.870 1.00 1.89 C ATOM 1143 O GLU A 72 -1.887 14.739 -2.714 1.00 2.17 O ATOM 1144 CB GLU A 72 -2.397 15.479 0.030 1.00 2.19 C ATOM 1145 CG GLU A 72 -1.593 16.281 1.053 1.00 2.59 C ATOM 1146 CD GLU A 72 -2.377 17.452 1.611 1.00 3.17 C ATOM 1147 OE1 GLU A 72 -2.693 18.376 0.837 1.00 3.75 O ATOM 1148 OE2 GLU A 72 -2.714 17.427 2.810 1.00 3.59 O ATOM 0 H GLU A 72 0.042 15.023 0.213 1.00 1.48 H new ATOM 0 HA GLU A 72 -2.241 13.341 0.209 1.00 1.76 H new ATOM 0 HB2 GLU A 72 -2.527 16.086 -0.866 1.00 2.19 H new ATOM 0 HB3 GLU A 72 -3.391 15.292 0.436 1.00 2.19 H new ATOM 0 HG2 GLU A 72 -1.293 15.625 1.870 1.00 2.59 H new ATOM 0 HG3 GLU A 72 -0.679 16.648 0.586 1.00 2.59 H new ATOM 1155 N LEU A 73 -2.315 12.586 -2.191 1.00 2.03 N ATOM 1156 CA LEU A 73 -2.529 12.154 -3.572 1.00 2.45 C ATOM 1157 C LEU A 73 -3.283 10.824 -3.590 1.00 3.07 C ATOM 1158 O LEU A 73 -2.930 9.892 -2.862 1.00 3.39 O ATOM 1159 CB LEU A 73 -1.181 12.004 -4.300 1.00 2.45 C ATOM 1160 CG LEU A 73 -1.259 11.899 -5.834 1.00 2.84 C ATOM 1161 CD1 LEU A 73 -2.017 13.083 -6.423 1.00 3.20 C ATOM 1162 CD2 LEU A 73 0.140 11.792 -6.439 1.00 3.46 C ATOM 0 H LEU A 73 -2.419 11.840 -1.503 1.00 2.03 H new ATOM 0 HA LEU A 73 -3.123 12.909 -4.088 1.00 2.45 H new ATOM 0 HB2 LEU A 73 -0.554 12.858 -4.044 1.00 2.45 H new ATOM 0 HB3 LEU A 73 -0.680 11.115 -3.918 1.00 2.45 H new ATOM 0 HG LEU A 73 -1.808 10.991 -6.085 1.00 2.84 H new ATOM 0 HD11 LEU A 73 -2.058 12.985 -7.508 1.00 3.20 H new ATOM 0 HD12 LEU A 73 -3.030 13.102 -6.022 1.00 3.20 H new ATOM 0 HD13 LEU A 73 -1.505 14.009 -6.161 1.00 3.20 H new ATOM 0 HD21 LEU A 73 0.063 11.719 -7.524 1.00 3.46 H new ATOM 0 HD22 LEU A 73 0.719 12.677 -6.175 1.00 3.46 H new ATOM 0 HD23 LEU A 73 0.638 10.904 -6.050 1.00 3.46 H new ATOM 1174 N GLY A 74 -4.326 10.748 -4.407 1.00 3.54 N ATOM 1175 CA GLY A 74 -5.123 9.528 -4.522 1.00 4.27 C ATOM 1176 C GLY A 74 -6.210 9.414 -3.464 1.00 4.79 C ATOM 1177 O GLY A 74 -6.476 8.322 -2.960 1.00 5.47 O ATOM 0 H GLY A 74 -4.642 11.515 -5.001 1.00 3.54 H new ATOM 0 HA2 GLY A 74 -5.583 9.495 -5.510 1.00 4.27 H new ATOM 0 HA3 GLY A 74 -4.463 8.664 -4.449 1.00 4.27 H new ATOM 1181 N VAL A 75 -6.834 10.545 -3.120 1.00 4.77 N ATOM 1182 CA VAL A 75 -7.906 10.581 -2.119 1.00 5.51 C ATOM 1183 C VAL A 75 -8.999 11.570 -2.551 1.00 5.62 C ATOM 1184 O VAL A 75 -8.728 12.764 -2.717 1.00 5.34 O ATOM 1185 CB VAL A 75 -7.375 10.981 -0.709 1.00 5.98 C ATOM 1186 CG1 VAL A 75 -8.342 10.537 0.380 1.00 6.16 C ATOM 1187 CG2 VAL A 75 -5.995 10.393 -0.440 1.00 6.50 C ATOM 0 H VAL A 75 -6.613 11.455 -3.524 1.00 4.77 H new ATOM 0 HA VAL A 75 -8.319 9.575 -2.051 1.00 5.51 H new ATOM 0 HB VAL A 75 -7.293 12.068 -0.694 1.00 5.98 H new ATOM 0 HG11 VAL A 75 -7.950 10.827 1.355 1.00 6.16 H new ATOM 0 HG12 VAL A 75 -9.310 11.012 0.222 1.00 6.16 H new ATOM 0 HG13 VAL A 75 -8.459 9.454 0.344 1.00 6.16 H new ATOM 0 HG21 VAL A 75 -5.658 10.694 0.552 1.00 6.50 H new ATOM 0 HG22 VAL A 75 -6.047 9.305 -0.491 1.00 6.50 H new ATOM 0 HG23 VAL A 75 -5.292 10.759 -1.188 1.00 6.50 H new ATOM 1197 N PRO A 76 -10.259 11.101 -2.705 1.00 6.42 N ATOM 1198 CA PRO A 76 -11.381 11.955 -3.126 1.00 6.97 C ATOM 1199 C PRO A 76 -12.000 12.740 -1.956 1.00 7.29 C ATOM 1200 O PRO A 76 -13.211 12.705 -1.742 1.00 7.83 O ATOM 1201 CB PRO A 76 -12.366 10.933 -3.705 1.00 7.90 C ATOM 1202 CG PRO A 76 -12.150 9.709 -2.881 1.00 8.03 C ATOM 1203 CD PRO A 76 -10.680 9.689 -2.535 1.00 7.16 C ATOM 0 HA PRO A 76 -11.083 12.732 -3.831 1.00 6.97 H new ATOM 0 HB2 PRO A 76 -13.395 11.286 -3.632 1.00 7.90 H new ATOM 0 HB3 PRO A 76 -12.168 10.743 -4.760 1.00 7.90 H new ATOM 0 HG2 PRO A 76 -12.762 9.734 -1.979 1.00 8.03 H new ATOM 0 HG3 PRO A 76 -12.432 8.813 -3.433 1.00 8.03 H new ATOM 0 HD2 PRO A 76 -10.513 9.342 -1.515 1.00 7.16 H new ATOM 0 HD3 PRO A 76 -10.123 9.023 -3.194 1.00 7.16 H new ATOM 1211 N THR A 77 -11.154 13.444 -1.205 1.00 7.25 N ATOM 1212 CA THR A 77 -11.597 14.252 -0.063 1.00 7.86 C ATOM 1213 C THR A 77 -10.408 15.049 0.503 1.00 8.48 C ATOM 1214 O THR A 77 -10.100 14.967 1.694 1.00 8.73 O ATOM 1215 CB THR A 77 -12.248 13.340 1.021 1.00 7.90 C ATOM 1216 OG1 THR A 77 -12.533 14.067 2.211 1.00 8.72 O ATOM 1217 CG2 THR A 77 -11.415 12.118 1.409 1.00 7.87 C ATOM 0 H THR A 77 -10.147 13.472 -1.367 1.00 7.25 H new ATOM 0 HA THR A 77 -12.354 14.964 -0.391 1.00 7.86 H new ATOM 0 HB THR A 77 -13.163 12.984 0.547 1.00 7.90 H new ATOM 0 HG1 THR A 77 -11.711 14.484 2.544 1.00 8.72 H new ATOM 0 HG21 THR A 77 -11.945 11.542 2.168 1.00 7.87 H new ATOM 0 HG22 THR A 77 -11.251 11.495 0.530 1.00 7.87 H new ATOM 0 HG23 THR A 77 -10.454 12.444 1.807 1.00 7.87 H new ATOM 1225 N THR A 78 -9.746 15.821 -0.363 1.00 9.01 N ATOM 1226 CA THR A 78 -8.587 16.635 0.031 1.00 9.88 C ATOM 1227 C THR A 78 -8.399 17.818 -0.932 1.00 10.40 C ATOM 1228 O THR A 78 -7.606 18.719 -0.611 1.00 10.57 O ATOM 1229 CB THR A 78 -7.306 15.771 0.070 1.00 10.27 C ATOM 1230 OG1 THR A 78 -7.237 14.915 -1.064 1.00 10.30 O ATOM 1231 CG2 THR A 78 -7.188 14.905 1.312 1.00 10.39 C ATOM 1232 OXT THR A 78 -9.025 17.818 -2.014 1.00 10.83 O ATOM 0 H THR A 78 -9.993 15.901 -1.349 1.00 9.01 H new ATOM 0 HA THR A 78 -8.774 17.029 1.030 1.00 9.88 H new ATOM 0 HB THR A 78 -6.485 16.488 0.075 1.00 10.27 H new ATOM 0 HG1 THR A 78 -6.418 14.379 -1.020 1.00 10.30 H new ATOM 0 HG21 THR A 78 -6.264 14.328 1.267 1.00 10.39 H new ATOM 0 HG22 THR A 78 -7.177 15.539 2.198 1.00 10.39 H new ATOM 0 HG23 THR A 78 -8.038 14.225 1.363 1.00 10.39 H new TER 1240 THR A 78