USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 754 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 82 HIS :FLIP no HD1:sc= -1.5 F(o=-5.1!,f=-4) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.58! K(o=-4!,f=-5.9) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0533 K(o=-4,f=-4.6) USER MOD Set 2.1: A 75 SER OG : rot 180:sc= -0.109 USER MOD Set 2.2: A 76 SER OG : rot 180:sc= 0.0412 USER MOD Set 3.1: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 46 HIS : no HD1:sc= -0.166 X(o=-0.17,f=0.17) USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0328 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 78:sc= 0.439 USER MOD Single : A 9 SER OG : rot 84:sc= 0.559 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.55! C(o=-4.6!,f=-11!) USER MOD Single : A 23 THR OG1 : rot -25:sc= -1.29 USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00986) USER MOD Single : A 30 GLN : amide:sc= -2.04! C(o=-2!,f=-4.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -46:sc= 0.458 USER MOD Single : A 40 THR OG1 : rot 10:sc= 0.958 USER MOD Single : A 42 SER OG : rot -53:sc= 0.288 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -132:sc= -3.15! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.61 F(o=-3,f=-1.6) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.9! C(o=-5.1!,f=-2.9!) USER MOD Single : A 68 THR OG1 : rot 90:sc= 0.491 USER MOD Single : A 70 THR OG1 : rot -86:sc= 1.61 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0146 USER MOD Single : A 84 THR OG1 : rot -163:sc= -1.12 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.0851 F(o=-0.71,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.484 13.862 0.168 1.00 4.26 N ATOM 2 CA GLY A 1 -10.225 13.633 -1.271 1.00 3.40 C ATOM 3 C GLY A 1 -11.481 13.247 -2.018 1.00 2.51 C ATOM 4 O GLY A 1 -12.390 12.647 -1.444 1.00 2.92 O ATOM 0 H1 GLY A 1 -10.358 14.871 0.387 1.00 4.26 H new ATOM 0 H2 GLY A 1 -11.458 13.577 0.395 1.00 4.26 H new ATOM 0 H3 GLY A 1 -9.818 13.299 0.735 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -9.804 14.537 -1.712 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -9.479 12.846 -1.384 1.00 3.40 H new ATOM 10 N SER A 2 -11.534 13.587 -3.294 1.00 1.84 N ATOM 11 CA SER A 2 -12.701 13.304 -4.112 1.00 1.44 C ATOM 12 C SER A 2 -12.617 11.893 -4.686 1.00 1.14 C ATOM 13 O SER A 2 -13.634 11.223 -4.864 1.00 1.80 O ATOM 14 CB SER A 2 -12.810 14.337 -5.238 1.00 1.89 C ATOM 15 OG SER A 2 -14.006 14.178 -5.982 1.00 2.47 O ATOM 0 H SER A 2 -10.779 14.062 -3.788 1.00 1.84 H new ATOM 0 HA SER A 2 -13.594 13.367 -3.490 1.00 1.44 H new ATOM 0 HB2 SER A 2 -12.775 15.341 -4.815 1.00 1.89 H new ATOM 0 HB3 SER A 2 -11.952 14.242 -5.904 1.00 1.89 H new ATOM 0 HG SER A 2 -14.043 14.854 -6.690 1.00 2.47 H new ATOM 21 N THR A 3 -11.400 11.442 -4.955 1.00 0.93 N ATOM 22 CA THR A 3 -11.183 10.124 -5.523 1.00 0.78 C ATOM 23 C THR A 3 -11.260 9.045 -4.448 1.00 0.84 C ATOM 24 O THR A 3 -10.589 9.127 -3.424 1.00 1.82 O ATOM 25 CB THR A 3 -9.816 10.048 -6.228 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.681 11.145 -7.142 1.00 0.74 O ATOM 27 CG2 THR A 3 -9.660 8.733 -6.984 1.00 0.97 C ATOM 0 H THR A 3 -10.546 11.974 -4.787 1.00 0.93 H new ATOM 0 HA THR A 3 -11.972 9.951 -6.255 1.00 0.78 H new ATOM 0 HB THR A 3 -9.037 10.102 -5.467 1.00 0.67 H new ATOM 0 HG1 THR A 3 -8.810 11.094 -7.587 1.00 0.74 H new ATOM 0 HG21 THR A 3 -8.686 8.707 -7.472 1.00 0.97 H new ATOM 0 HG22 THR A 3 -9.738 7.900 -6.285 1.00 0.97 H new ATOM 0 HG23 THR A 3 -10.445 8.650 -7.736 1.00 0.97 H new ATOM 35 N ALA A 4 -12.099 8.049 -4.685 1.00 0.63 N ATOM 36 CA ALA A 4 -12.222 6.912 -3.786 1.00 0.52 C ATOM 37 C ALA A 4 -12.919 5.771 -4.494 1.00 0.42 C ATOM 38 O ALA A 4 -12.475 4.633 -4.407 1.00 0.34 O ATOM 39 CB ALA A 4 -12.978 7.294 -2.524 1.00 0.61 C ATOM 0 H ALA A 4 -12.710 8.005 -5.500 1.00 0.63 H new ATOM 0 HA ALA A 4 -11.222 6.593 -3.493 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -13.056 6.426 -1.870 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -12.444 8.091 -2.007 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -13.977 7.639 -2.789 1.00 0.61 H new ATOM 45 N THR A 5 -14.006 6.090 -5.203 1.00 0.48 N ATOM 46 CA THR A 5 -14.735 5.118 -6.026 1.00 0.48 C ATOM 47 C THR A 5 -13.782 4.309 -6.902 1.00 0.39 C ATOM 48 O THR A 5 -14.046 3.155 -7.226 1.00 0.42 O ATOM 49 CB THR A 5 -15.779 5.840 -6.905 1.00 0.58 C ATOM 50 OG1 THR A 5 -16.620 6.654 -6.078 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.638 4.853 -7.678 1.00 0.66 C ATOM 0 H THR A 5 -14.406 7.028 -5.223 1.00 0.48 H new ATOM 0 HA THR A 5 -15.247 4.428 -5.356 1.00 0.48 H new ATOM 0 HB THR A 5 -15.242 6.459 -7.624 1.00 0.58 H new ATOM 0 HG1 THR A 5 -17.282 7.114 -6.636 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.361 5.398 -8.285 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.004 4.247 -8.325 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.166 4.205 -6.979 1.00 0.66 H new ATOM 59 N LEU A 6 -12.663 4.925 -7.240 1.00 0.30 N ATOM 60 CA LEU A 6 -11.595 4.268 -7.969 1.00 0.23 C ATOM 61 C LEU A 6 -11.218 2.941 -7.315 1.00 0.22 C ATOM 62 O LEU A 6 -11.423 1.870 -7.889 1.00 0.31 O ATOM 63 CB LEU A 6 -10.379 5.192 -8.017 1.00 0.21 C ATOM 64 CG LEU A 6 -9.073 4.551 -8.485 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.222 3.969 -9.883 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.953 5.575 -8.452 1.00 0.29 C ATOM 0 H LEU A 6 -12.470 5.901 -7.015 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.940 4.056 -8.981 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.608 6.028 -8.677 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.222 5.606 -7.021 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.827 3.734 -7.807 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.279 3.519 -10.192 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.003 3.208 -9.879 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.491 4.762 -10.580 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.025 5.111 -8.787 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.201 6.407 -9.111 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.827 5.944 -7.434 1.00 0.29 H new ATOM 78 N LEU A 7 -10.674 3.012 -6.111 1.00 0.16 N ATOM 79 CA LEU A 7 -10.278 1.810 -5.404 1.00 0.15 C ATOM 80 C LEU A 7 -11.454 1.200 -4.670 1.00 0.20 C ATOM 81 O LEU A 7 -11.563 -0.006 -4.558 1.00 0.22 O ATOM 82 CB LEU A 7 -9.161 2.115 -4.420 1.00 0.14 C ATOM 83 CG LEU A 7 -7.943 1.208 -4.567 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.314 -0.202 -4.147 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.443 1.220 -6.002 1.00 0.19 C ATOM 0 H LEU A 7 -10.499 3.882 -5.608 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.918 1.092 -6.141 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.848 3.151 -4.550 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.549 2.024 -3.405 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.142 1.575 -3.926 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.446 -0.853 -4.251 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.642 -0.198 -3.108 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.121 -0.570 -4.781 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.574 0.568 -6.090 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.232 0.865 -6.665 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.164 2.236 -6.282 1.00 0.19 H new ATOM 97 N THR A 8 -12.335 2.044 -4.193 1.00 0.24 N ATOM 98 CA THR A 8 -13.480 1.614 -3.401 1.00 0.31 C ATOM 99 C THR A 8 -14.360 0.623 -4.169 1.00 0.35 C ATOM 100 O THR A 8 -14.946 -0.285 -3.578 1.00 0.38 O ATOM 101 CB THR A 8 -14.297 2.837 -2.953 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.537 3.597 -2.006 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.635 2.443 -2.344 1.00 0.45 C ATOM 0 H THR A 8 -12.286 3.052 -4.339 1.00 0.24 H new ATOM 0 HA THR A 8 -13.105 1.095 -2.519 1.00 0.31 H new ATOM 0 HB THR A 8 -14.507 3.439 -3.837 1.00 0.36 H new ATOM 0 HG1 THR A 8 -12.861 4.126 -2.478 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.176 3.340 -2.043 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.223 1.895 -3.080 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.466 1.811 -1.472 1.00 0.45 H new ATOM 111 N SER A 9 -14.405 0.767 -5.489 1.00 0.36 N ATOM 112 CA SER A 9 -15.142 -0.166 -6.329 1.00 0.42 C ATOM 113 C SER A 9 -14.468 -1.538 -6.319 1.00 0.39 C ATOM 114 O SER A 9 -15.116 -2.564 -6.524 1.00 0.43 O ATOM 115 CB SER A 9 -15.250 0.384 -7.750 1.00 0.49 C ATOM 116 OG SER A 9 -16.213 1.426 -7.815 1.00 1.16 O ATOM 0 H SER A 9 -13.941 1.519 -5.998 1.00 0.36 H new ATOM 0 HA SER A 9 -16.150 -0.285 -5.930 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.279 0.759 -8.075 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.528 -0.417 -8.435 1.00 0.49 H new ATOM 0 HG SER A 9 -15.798 2.272 -7.546 1.00 1.16 H new ATOM 122 N LYS A 10 -13.165 -1.544 -6.054 1.00 0.33 N ATOM 123 CA LYS A 10 -12.417 -2.778 -5.877 1.00 0.31 C ATOM 124 C LYS A 10 -12.886 -3.466 -4.612 1.00 0.28 C ATOM 125 O LYS A 10 -13.423 -4.569 -4.656 1.00 0.29 O ATOM 126 CB LYS A 10 -10.914 -2.488 -5.755 1.00 0.27 C ATOM 127 CG LYS A 10 -10.019 -3.713 -5.833 1.00 0.34 C ATOM 128 CD LYS A 10 -9.942 -4.276 -7.245 1.00 0.75 C ATOM 129 CE LYS A 10 -10.857 -5.474 -7.429 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.942 -5.891 -8.853 1.00 0.77 N ATOM 0 H LYS A 10 -12.604 -0.698 -5.957 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.586 -3.416 -6.744 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.627 -1.795 -6.546 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.732 -1.982 -4.807 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.017 -3.452 -5.492 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.396 -4.481 -5.157 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.213 -3.499 -7.960 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -8.915 -4.567 -7.464 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -10.491 -6.306 -6.828 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -11.854 -5.230 -7.062 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.576 -6.711 -8.937 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.315 -5.105 -9.423 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -9.995 -6.149 -9.196 1.00 0.77 H new ATOM 144 N LEU A 11 -12.710 -2.773 -3.489 1.00 0.24 N ATOM 145 CA LEU A 11 -13.009 -3.332 -2.170 1.00 0.23 C ATOM 146 C LEU A 11 -14.465 -3.741 -2.056 1.00 0.27 C ATOM 147 O LEU A 11 -14.802 -4.646 -1.298 1.00 0.28 O ATOM 148 CB LEU A 11 -12.678 -2.344 -1.049 1.00 0.21 C ATOM 149 CG LEU A 11 -11.226 -1.872 -0.988 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.296 -2.970 -1.461 1.00 0.16 C ATOM 151 CD2 LEU A 11 -11.038 -0.615 -1.811 1.00 0.19 C ATOM 0 H LEU A 11 -12.359 -1.816 -3.466 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.380 -4.216 -2.061 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.320 -1.470 -1.159 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.930 -2.807 -0.095 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.981 -1.637 0.048 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.265 -2.620 -1.412 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.412 -3.846 -0.822 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.540 -3.236 -2.489 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.997 -0.295 -1.754 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.299 -0.818 -2.850 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.682 0.174 -1.422 1.00 0.19 H new ATOM 163 N ALA A 12 -15.318 -3.072 -2.811 1.00 0.30 N ATOM 164 CA ALA A 12 -16.737 -3.403 -2.852 1.00 0.35 C ATOM 165 C ALA A 12 -16.950 -4.851 -3.291 1.00 0.36 C ATOM 166 O ALA A 12 -17.938 -5.490 -2.922 1.00 0.40 O ATOM 167 CB ALA A 12 -17.458 -2.454 -3.792 1.00 0.38 C ATOM 0 H ALA A 12 -15.053 -2.290 -3.410 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.147 -3.294 -1.848 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.518 -2.705 -3.820 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.337 -1.430 -3.439 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.037 -2.545 -4.794 1.00 0.38 H new ATOM 173 N GLY A 13 -16.011 -5.361 -4.075 1.00 0.35 N ATOM 174 CA GLY A 13 -16.090 -6.724 -4.550 1.00 0.37 C ATOM 175 C GLY A 13 -15.421 -7.703 -3.603 1.00 0.34 C ATOM 176 O GLY A 13 -15.567 -8.919 -3.745 1.00 0.38 O ATOM 0 H GLY A 13 -15.189 -4.848 -4.392 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.136 -7.002 -4.677 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.620 -6.792 -5.531 1.00 0.37 H new ATOM 180 N LEU A 14 -14.681 -7.176 -2.637 1.00 0.29 N ATOM 181 CA LEU A 14 -13.987 -8.001 -1.676 1.00 0.26 C ATOM 182 C LEU A 14 -14.683 -8.009 -0.348 1.00 0.26 C ATOM 183 O LEU A 14 -15.662 -7.300 -0.117 1.00 0.29 O ATOM 184 CB LEU A 14 -12.577 -7.498 -1.424 1.00 0.23 C ATOM 185 CG LEU A 14 -11.586 -7.659 -2.557 1.00 0.24 C ATOM 186 CD1 LEU A 14 -11.958 -8.840 -3.435 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.493 -6.370 -3.328 1.00 0.24 C ATOM 0 H LEU A 14 -14.550 -6.173 -2.504 1.00 0.29 H new ATOM 0 HA LEU A 14 -13.969 -9.002 -2.107 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.634 -6.440 -1.169 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.182 -8.016 -0.550 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.597 -7.877 -2.153 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.232 -8.936 -4.242 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -11.959 -9.752 -2.837 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -12.951 -8.681 -3.857 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -10.780 -6.485 -4.144 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.472 -6.118 -3.735 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.160 -5.572 -2.664 1.00 0.24 H new ATOM 199 N THR A 15 -14.148 -8.832 0.507 1.00 0.25 N ATOM 200 CA THR A 15 -14.436 -8.788 1.913 1.00 0.26 C ATOM 201 C THR A 15 -13.248 -8.120 2.563 1.00 0.24 C ATOM 202 O THR A 15 -12.217 -8.000 1.907 1.00 0.21 O ATOM 203 CB THR A 15 -14.614 -10.208 2.466 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.353 -10.896 2.452 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.606 -10.974 1.611 1.00 0.31 C ATOM 0 H THR A 15 -13.489 -9.564 0.243 1.00 0.25 H new ATOM 0 HA THR A 15 -15.359 -8.244 2.112 1.00 0.26 H new ATOM 0 HB THR A 15 -14.986 -10.144 3.488 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.471 -11.802 2.807 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.728 -11.981 2.009 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.568 -10.461 1.622 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.236 -11.031 0.587 1.00 0.31 H new ATOM 213 N ALA A 16 -13.358 -7.696 3.812 1.00 0.26 N ATOM 214 CA ALA A 16 -12.258 -6.990 4.471 1.00 0.26 C ATOM 215 C ALA A 16 -10.926 -7.710 4.257 1.00 0.23 C ATOM 216 O ALA A 16 -9.912 -7.074 3.996 1.00 0.23 O ATOM 217 CB ALA A 16 -12.547 -6.835 5.953 1.00 0.31 C ATOM 0 H ALA A 16 -14.188 -7.824 4.390 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.176 -6.000 4.022 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.721 -6.308 6.432 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.467 -6.266 6.087 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.661 -7.820 6.406 1.00 0.31 H new ATOM 223 N THR A 17 -10.958 -9.035 4.312 1.00 0.24 N ATOM 224 CA THR A 17 -9.773 -9.855 4.124 1.00 0.24 C ATOM 225 C THR A 17 -9.222 -9.750 2.702 1.00 0.22 C ATOM 226 O THR A 17 -8.013 -9.615 2.504 1.00 0.28 O ATOM 227 CB THR A 17 -10.084 -11.328 4.449 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.543 -11.445 5.802 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.857 -12.195 4.249 1.00 0.30 C ATOM 0 H THR A 17 -11.808 -9.570 4.489 1.00 0.24 H new ATOM 0 HA THR A 17 -9.011 -9.480 4.808 1.00 0.24 H new ATOM 0 HB THR A 17 -10.865 -11.670 3.770 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.740 -12.384 6.000 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.101 -13.231 4.485 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.528 -12.127 3.212 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.058 -11.852 4.906 1.00 0.30 H new ATOM 237 N GLU A 18 -10.093 -9.807 1.712 1.00 0.20 N ATOM 238 CA GLU A 18 -9.675 -9.726 0.337 1.00 0.19 C ATOM 239 C GLU A 18 -9.306 -8.295 -0.019 1.00 0.17 C ATOM 240 O GLU A 18 -8.486 -8.056 -0.899 1.00 0.16 O ATOM 241 CB GLU A 18 -10.782 -10.237 -0.562 1.00 0.23 C ATOM 242 CG GLU A 18 -11.110 -11.696 -0.362 1.00 0.27 C ATOM 243 CD GLU A 18 -12.126 -12.184 -1.364 1.00 0.33 C ATOM 244 OE1 GLU A 18 -11.720 -12.785 -2.378 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.333 -11.954 -1.152 1.00 0.43 O ATOM 0 H GLU A 18 -11.099 -9.910 1.842 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.792 -10.348 0.192 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.681 -9.646 -0.387 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.494 -10.079 -1.601 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.199 -12.289 -0.450 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.493 -11.847 0.647 1.00 0.27 H new ATOM 252 N GLN A 19 -9.919 -7.349 0.677 1.00 0.16 N ATOM 253 CA GLN A 19 -9.564 -5.950 0.548 1.00 0.16 C ATOM 254 C GLN A 19 -8.133 -5.744 1.008 1.00 0.15 C ATOM 255 O GLN A 19 -7.394 -4.938 0.442 1.00 0.17 O ATOM 256 CB GLN A 19 -10.519 -5.107 1.376 1.00 0.18 C ATOM 257 CG GLN A 19 -11.951 -5.265 0.939 1.00 0.20 C ATOM 258 CD GLN A 19 -12.934 -4.558 1.839 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.682 -4.350 3.022 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.081 -4.218 1.287 1.00 0.24 N ATOM 0 H GLN A 19 -10.671 -7.531 1.342 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.642 -5.644 -0.495 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.429 -5.387 2.426 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.233 -4.058 1.300 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.058 -4.881 -0.076 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.198 -6.326 0.906 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.248 -4.410 0.299 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.802 -3.763 1.847 1.00 0.24 H new ATOM 269 N ARG A 20 -7.749 -6.483 2.043 1.00 0.18 N ATOM 270 CA ARG A 20 -6.347 -6.531 2.451 1.00 0.22 C ATOM 271 C ARG A 20 -5.527 -7.049 1.289 1.00 0.18 C ATOM 272 O ARG A 20 -4.559 -6.429 0.865 1.00 0.24 O ATOM 273 CB ARG A 20 -6.125 -7.475 3.636 1.00 0.38 C ATOM 274 CG ARG A 20 -7.207 -7.415 4.686 1.00 0.64 C ATOM 275 CD ARG A 20 -6.922 -8.354 5.846 1.00 0.46 C ATOM 276 NE ARG A 20 -5.721 -7.978 6.600 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.126 -8.776 7.493 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.579 -10.005 7.696 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.074 -8.348 8.180 1.00 1.77 N ATOM 0 H ARG A 20 -8.379 -7.051 2.610 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.050 -5.525 2.748 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.052 -8.497 3.263 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.169 -7.237 4.102 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.296 -6.394 5.058 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.165 -7.674 4.236 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.780 -8.364 6.519 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.804 -9.369 5.466 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.317 -7.056 6.434 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.384 -10.345 7.170 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.122 -10.611 8.378 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.715 -7.405 8.028 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.625 -8.962 8.860 1.00 1.77 H new ATOM 293 N ALA A 21 -5.973 -8.178 0.763 1.00 0.19 N ATOM 294 CA ALA A 21 -5.241 -8.922 -0.260 1.00 0.19 C ATOM 295 C ALA A 21 -4.997 -8.101 -1.521 1.00 0.16 C ATOM 296 O ALA A 21 -3.888 -8.099 -2.060 1.00 0.19 O ATOM 297 CB ALA A 21 -5.984 -10.203 -0.603 1.00 0.21 C ATOM 0 H ALA A 21 -6.857 -8.610 1.032 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.263 -9.164 0.156 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.431 -10.751 -1.366 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.077 -10.820 0.291 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -6.977 -9.958 -0.980 1.00 0.21 H new ATOM 303 N VAL A 22 -6.018 -7.396 -1.973 1.00 0.12 N ATOM 304 CA VAL A 22 -5.952 -6.690 -3.247 1.00 0.12 C ATOM 305 C VAL A 22 -4.961 -5.536 -3.223 1.00 0.08 C ATOM 306 O VAL A 22 -4.193 -5.366 -4.165 1.00 0.10 O ATOM 307 CB VAL A 22 -7.336 -6.180 -3.703 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.220 -7.343 -4.114 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.006 -5.373 -2.601 1.00 0.16 C ATOM 0 H VAL A 22 -6.905 -7.295 -1.479 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.599 -7.426 -3.970 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.191 -5.528 -4.565 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.192 -6.966 -4.433 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.752 -7.882 -4.937 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.352 -8.017 -3.267 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -8.979 -5.024 -2.946 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.137 -6.000 -1.719 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.383 -4.516 -2.348 1.00 0.16 H new ATOM 319 N THR A 23 -4.952 -4.733 -2.171 1.00 0.06 N ATOM 320 CA THR A 23 -3.965 -3.681 -2.112 1.00 0.04 C ATOM 321 C THR A 23 -2.735 -4.112 -1.362 1.00 0.05 C ATOM 322 O THR A 23 -1.764 -3.393 -1.341 1.00 0.11 O ATOM 323 CB THR A 23 -4.485 -2.356 -1.573 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.424 -1.405 -1.511 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.129 -2.498 -0.213 1.00 0.05 C ATOM 0 H THR A 23 -5.592 -4.788 -1.378 1.00 0.06 H new ATOM 0 HA THR A 23 -3.699 -3.496 -3.153 1.00 0.04 H new ATOM 0 HB THR A 23 -5.255 -2.008 -2.261 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.568 -1.875 -1.434 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.483 -1.524 0.126 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.971 -3.187 -0.279 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.398 -2.885 0.497 1.00 0.05 H new ATOM 333 N ARG A 24 -2.759 -5.292 -0.767 1.00 0.04 N ATOM 334 CA ARG A 24 -1.518 -5.941 -0.375 1.00 0.05 C ATOM 335 C ARG A 24 -0.739 -6.201 -1.638 1.00 0.08 C ATOM 336 O ARG A 24 0.479 -6.342 -1.636 1.00 0.17 O ATOM 337 CB ARG A 24 -1.790 -7.254 0.359 1.00 0.06 C ATOM 338 CG ARG A 24 -0.580 -8.165 0.423 1.00 0.17 C ATOM 339 CD ARG A 24 -0.945 -9.607 0.125 1.00 0.27 C ATOM 340 NE ARG A 24 -1.825 -9.737 -1.040 1.00 1.17 N ATOM 341 CZ ARG A 24 -1.948 -10.849 -1.763 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.237 -11.929 -1.458 1.00 1.37 N ATOM 343 NH2 ARG A 24 -2.779 -10.880 -2.799 1.00 2.38 N ATOM 0 H ARG A 24 -3.608 -5.814 -0.547 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.958 -5.303 0.309 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.124 -7.033 1.373 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.606 -7.779 -0.139 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.170 -7.825 -0.291 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.129 -8.101 1.413 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -0.034 -10.180 -0.047 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.435 -10.041 0.996 1.00 0.27 H new ATOM 0 HE ARG A 24 -2.378 -8.925 -1.314 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.593 -11.909 -0.667 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.335 -12.778 -2.015 1.00 1.37 H new ATOM 0 HH21 ARG A 24 -3.323 -10.052 -3.041 1.00 2.38 H new ATOM 0 HH22 ARG A 24 -2.873 -11.732 -3.352 1.00 2.38 H new ATOM 357 N LYS A 25 -1.480 -6.211 -2.724 1.00 0.05 N ATOM 358 CA LYS A 25 -0.947 -6.414 -4.022 1.00 0.08 C ATOM 359 C LYS A 25 -0.770 -5.048 -4.707 1.00 0.07 C ATOM 360 O LYS A 25 0.144 -4.865 -5.505 1.00 0.11 O ATOM 361 CB LYS A 25 -1.910 -7.343 -4.767 1.00 0.12 C ATOM 362 CG LYS A 25 -1.791 -7.317 -6.268 1.00 0.22 C ATOM 363 CD LYS A 25 -0.397 -7.716 -6.739 1.00 0.50 C ATOM 364 CE LYS A 25 -0.331 -7.879 -8.250 1.00 0.68 C ATOM 365 NZ LYS A 25 -0.595 -6.601 -8.964 1.00 1.33 N ATOM 0 H LYS A 25 -2.491 -6.074 -2.712 1.00 0.05 H new ATOM 0 HA LYS A 25 0.037 -6.883 -4.004 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.744 -8.364 -4.423 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.931 -7.076 -4.494 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.527 -7.994 -6.702 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.024 -6.317 -6.633 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.322 -6.960 -6.424 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.106 -8.651 -6.260 1.00 0.50 H new ATOM 0 HE2 LYS A 25 0.653 -8.254 -8.531 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.059 -8.627 -8.565 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.490 -6.747 -9.988 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.563 -6.281 -8.757 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.083 -5.879 -8.646 1.00 1.33 H new ATOM 379 N LEU A 26 -1.640 -4.073 -4.374 1.00 0.04 N ATOM 380 CA LEU A 26 -1.503 -2.710 -4.896 1.00 0.04 C ATOM 381 C LEU A 26 -0.324 -1.978 -4.254 1.00 0.04 C ATOM 382 O LEU A 26 0.534 -1.475 -4.971 1.00 0.04 O ATOM 383 CB LEU A 26 -2.819 -1.933 -4.715 1.00 0.04 C ATOM 384 CG LEU A 26 -2.821 -0.451 -5.111 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.298 0.386 -3.963 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.027 -0.209 -6.384 1.00 0.04 C ATOM 0 H LEU A 26 -2.436 -4.208 -3.751 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.291 -2.774 -5.963 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.591 -2.438 -5.295 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.110 -2.003 -3.667 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.847 -0.151 -5.322 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.301 1.438 -4.249 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.935 0.245 -3.090 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.280 0.078 -3.723 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.052 0.852 -6.632 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.994 -0.522 -6.234 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.465 -0.783 -7.201 1.00 0.04 H new ATOM 398 N VAL A 27 -0.269 -1.910 -2.917 1.00 0.04 N ATOM 399 CA VAL A 27 0.853 -1.245 -2.246 1.00 0.04 C ATOM 400 C VAL A 27 2.152 -1.875 -2.720 1.00 0.05 C ATOM 401 O VAL A 27 3.168 -1.209 -2.915 1.00 0.05 O ATOM 402 CB VAL A 27 0.783 -1.318 -0.695 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.644 -2.743 -0.213 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.024 -0.697 -0.073 1.00 0.05 C ATOM 0 H VAL A 27 -0.974 -2.299 -2.290 1.00 0.04 H new ATOM 0 HA VAL A 27 0.801 -0.189 -2.510 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.099 -0.758 -0.385 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.598 -2.756 0.876 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.269 -3.177 -0.620 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.503 -3.325 -0.547 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.956 -0.758 1.013 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.909 -1.235 -0.412 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.098 0.348 -0.374 1.00 0.05 H new ATOM 414 N LEU A 28 2.060 -3.171 -2.937 1.00 0.05 N ATOM 415 CA LEU A 28 3.141 -3.962 -3.458 1.00 0.05 C ATOM 416 C LEU A 28 3.528 -3.464 -4.842 1.00 0.05 C ATOM 417 O LEU A 28 4.684 -3.171 -5.114 1.00 0.06 O ATOM 418 CB LEU A 28 2.677 -5.413 -3.524 1.00 0.06 C ATOM 419 CG LEU A 28 3.712 -6.474 -3.186 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.446 -6.097 -1.923 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.026 -7.818 -3.013 1.00 0.06 C ATOM 0 H LEU A 28 1.213 -3.708 -2.751 1.00 0.05 H new ATOM 0 HA LEU A 28 4.016 -3.881 -2.813 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.833 -5.532 -2.845 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.306 -5.607 -4.531 1.00 0.06 H new ATOM 0 HG LEU A 28 4.434 -6.544 -4.000 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.185 -6.863 -1.689 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.948 -5.140 -2.066 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.736 -6.015 -1.100 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.769 -8.577 -2.771 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.297 -7.753 -2.205 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.519 -8.089 -3.939 1.00 0.06 H new ATOM 433 N ASP A 29 2.527 -3.319 -5.689 1.00 0.04 N ATOM 434 CA ASP A 29 2.723 -2.917 -7.079 1.00 0.05 C ATOM 435 C ASP A 29 3.316 -1.524 -7.133 1.00 0.03 C ATOM 436 O ASP A 29 4.205 -1.233 -7.929 1.00 0.04 O ATOM 437 CB ASP A 29 1.388 -2.927 -7.819 1.00 0.07 C ATOM 438 CG ASP A 29 1.542 -2.772 -9.320 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.852 -3.772 -10.000 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.353 -1.646 -9.833 1.00 0.29 O ATOM 0 H ASP A 29 1.551 -3.476 -5.437 1.00 0.04 H new ATOM 0 HA ASP A 29 3.405 -3.621 -7.556 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.868 -3.861 -7.607 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.762 -2.120 -7.438 1.00 0.07 H new ATOM 445 N GLN A 30 2.801 -0.664 -6.277 1.00 0.03 N ATOM 446 CA GLN A 30 3.292 0.688 -6.153 1.00 0.03 C ATOM 447 C GLN A 30 4.728 0.700 -5.698 1.00 0.03 C ATOM 448 O GLN A 30 5.567 1.374 -6.286 1.00 0.04 O ATOM 449 CB GLN A 30 2.444 1.427 -5.150 1.00 0.03 C ATOM 450 CG GLN A 30 0.963 1.406 -5.479 1.00 0.04 C ATOM 451 CD GLN A 30 0.672 1.880 -6.885 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.472 3.067 -7.125 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.644 0.950 -7.823 1.00 0.06 N ATOM 0 H GLN A 30 2.029 -0.886 -5.648 1.00 0.03 H new ATOM 0 HA GLN A 30 3.236 1.172 -7.128 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.596 0.988 -4.164 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.781 2.462 -5.093 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.582 0.392 -5.355 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.428 2.037 -4.769 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.816 -0.025 -7.579 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.450 1.207 -8.791 1.00 0.06 H new ATOM 462 N ALA A 31 5.000 -0.066 -4.657 1.00 0.02 N ATOM 463 CA ALA A 31 6.340 -0.183 -4.099 1.00 0.03 C ATOM 464 C ALA A 31 7.283 -0.708 -5.150 1.00 0.03 C ATOM 465 O ALA A 31 8.463 -0.363 -5.195 1.00 0.04 O ATOM 466 CB ALA A 31 6.312 -1.119 -2.903 1.00 0.03 C ATOM 0 H ALA A 31 4.299 -0.626 -4.172 1.00 0.02 H new ATOM 0 HA ALA A 31 6.687 0.798 -3.774 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.315 -1.206 -2.486 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.637 -0.721 -2.145 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.964 -2.102 -3.219 1.00 0.03 H new ATOM 472 N ALA A 32 6.722 -1.521 -6.013 1.00 0.03 N ATOM 473 CA ALA A 32 7.438 -2.100 -7.110 1.00 0.04 C ATOM 474 C ALA A 32 7.799 -1.018 -8.104 1.00 0.05 C ATOM 475 O ALA A 32 8.939 -0.924 -8.546 1.00 0.07 O ATOM 476 CB ALA A 32 6.565 -3.169 -7.745 1.00 0.05 C ATOM 0 H ALA A 32 5.742 -1.799 -5.967 1.00 0.03 H new ATOM 0 HA ALA A 32 8.365 -2.561 -6.767 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.095 -3.621 -8.583 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.333 -3.936 -7.006 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.639 -2.718 -8.102 1.00 0.05 H new ATOM 482 N SER A 33 6.833 -0.169 -8.403 1.00 0.05 N ATOM 483 CA SER A 33 7.039 0.939 -9.317 1.00 0.07 C ATOM 484 C SER A 33 8.157 1.840 -8.804 1.00 0.06 C ATOM 485 O SER A 33 8.979 2.346 -9.570 1.00 0.08 O ATOM 486 CB SER A 33 5.731 1.720 -9.450 1.00 0.10 C ATOM 487 OG SER A 33 5.920 2.967 -10.092 1.00 0.69 O ATOM 0 H SER A 33 5.889 -0.227 -8.022 1.00 0.05 H new ATOM 0 HA SER A 33 7.333 0.562 -10.297 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.011 1.127 -10.014 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.304 1.883 -8.460 1.00 0.10 H new ATOM 0 HG SER A 33 5.061 3.434 -10.159 1.00 0.69 H new ATOM 493 N VAL A 34 8.183 2.009 -7.492 1.00 0.04 N ATOM 494 CA VAL A 34 9.182 2.818 -6.834 1.00 0.04 C ATOM 495 C VAL A 34 10.539 2.195 -6.988 1.00 0.05 C ATOM 496 O VAL A 34 11.464 2.774 -7.561 1.00 0.07 O ATOM 497 CB VAL A 34 8.915 2.898 -5.331 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.804 3.929 -4.678 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.474 3.191 -5.065 1.00 0.04 C ATOM 0 H VAL A 34 7.507 1.585 -6.856 1.00 0.04 H new ATOM 0 HA VAL A 34 9.142 3.807 -7.290 1.00 0.04 H new ATOM 0 HB VAL A 34 9.151 1.928 -4.894 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.594 3.966 -3.609 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.849 3.660 -4.833 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.612 4.907 -5.119 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.306 3.244 -3.989 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.206 4.144 -5.521 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.857 2.399 -5.490 1.00 0.04 H new ATOM 509 N LEU A 35 10.624 0.995 -6.460 1.00 0.04 N ATOM 510 CA LEU A 35 11.871 0.290 -6.311 1.00 0.06 C ATOM 511 C LEU A 35 12.551 -0.034 -7.637 1.00 0.08 C ATOM 512 O LEU A 35 13.779 -0.086 -7.707 1.00 0.12 O ATOM 513 CB LEU A 35 11.588 -0.974 -5.535 1.00 0.05 C ATOM 514 CG LEU A 35 11.932 -0.948 -4.049 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.896 0.461 -3.471 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.938 -1.819 -3.333 1.00 0.06 C ATOM 0 H LEU A 35 9.815 0.476 -6.118 1.00 0.04 H new ATOM 0 HA LEU A 35 12.571 0.936 -5.782 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.528 -1.207 -5.636 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.140 -1.791 -5.999 1.00 0.05 H new ATOM 0 HG LEU A 35 12.950 -1.315 -3.917 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.148 0.426 -2.411 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.618 1.088 -3.995 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.897 0.879 -3.593 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.158 -1.821 -2.265 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.932 -1.432 -3.495 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.002 -2.837 -3.718 1.00 0.06 H new ATOM 528 N GLY A 36 11.769 -0.251 -8.681 1.00 0.08 N ATOM 529 CA GLY A 36 12.362 -0.584 -9.959 1.00 0.11 C ATOM 530 C GLY A 36 11.759 -1.820 -10.567 1.00 0.13 C ATOM 531 O GLY A 36 12.336 -2.437 -11.464 1.00 0.17 O ATOM 0 H GLY A 36 10.750 -0.204 -8.670 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.235 0.254 -10.645 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.434 -0.731 -9.831 1.00 0.11 H new ATOM 535 N TYR A 37 10.605 -2.189 -10.064 1.00 0.11 N ATOM 536 CA TYR A 37 9.964 -3.432 -10.430 1.00 0.14 C ATOM 537 C TYR A 37 8.774 -3.174 -11.342 1.00 0.17 C ATOM 538 O TYR A 37 8.332 -2.032 -11.491 1.00 0.24 O ATOM 539 CB TYR A 37 9.499 -4.143 -9.163 1.00 0.11 C ATOM 540 CG TYR A 37 10.531 -4.185 -8.061 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.171 -4.244 -6.720 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.873 -4.167 -8.375 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.126 -4.281 -5.728 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.833 -4.203 -7.395 1.00 0.13 C ATOM 545 CZ TYR A 37 12.395 -4.268 -6.008 1.00 0.12 C ATOM 546 OH TYR A 37 13.422 -4.301 -5.085 1.00 0.15 O ATOM 0 H TYR A 37 10.081 -1.634 -9.387 1.00 0.11 H new ATOM 0 HA TYR A 37 10.678 -4.057 -10.967 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.604 -3.646 -8.789 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.214 -5.164 -9.417 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.125 -4.261 -6.451 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.175 -4.124 -9.411 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.813 -4.322 -4.695 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.883 -4.184 -7.645 1.00 0.13 H new ATOM 0 HH TYR A 37 14.283 -4.283 -5.553 1.00 0.15 H new ATOM 556 N ALA A 38 8.251 -4.234 -11.940 1.00 0.21 N ATOM 557 CA ALA A 38 7.129 -4.106 -12.855 1.00 0.24 C ATOM 558 C ALA A 38 6.057 -5.147 -12.577 1.00 0.23 C ATOM 559 O ALA A 38 4.977 -5.114 -13.172 1.00 0.26 O ATOM 560 CB ALA A 38 7.606 -4.224 -14.291 1.00 0.33 C ATOM 0 H ALA A 38 8.585 -5.189 -11.808 1.00 0.21 H new ATOM 0 HA ALA A 38 6.688 -3.121 -12.700 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.756 -4.126 -14.966 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.328 -3.435 -14.501 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.077 -5.196 -14.439 1.00 0.33 H new ATOM 566 N SER A 39 6.346 -6.066 -11.672 1.00 0.21 N ATOM 567 CA SER A 39 5.415 -7.133 -11.361 1.00 0.23 C ATOM 568 C SER A 39 5.663 -7.636 -9.941 1.00 0.20 C ATOM 569 O SER A 39 5.427 -8.804 -9.628 1.00 0.25 O ATOM 570 CB SER A 39 5.567 -8.263 -12.388 1.00 0.32 C ATOM 571 OG SER A 39 4.565 -9.257 -12.229 1.00 1.15 O ATOM 0 H SER A 39 7.217 -6.094 -11.141 1.00 0.21 H new ATOM 0 HA SER A 39 4.392 -6.760 -11.413 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.512 -7.849 -13.395 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.552 -8.719 -12.284 1.00 0.32 H new ATOM 0 HG SER A 39 4.477 -9.484 -11.280 1.00 1.15 H new ATOM 577 N THR A 40 6.132 -6.727 -9.083 1.00 0.14 N ATOM 578 CA THR A 40 6.467 -7.034 -7.689 1.00 0.13 C ATOM 579 C THR A 40 7.353 -8.273 -7.588 1.00 0.16 C ATOM 580 O THR A 40 7.173 -9.122 -6.715 1.00 0.22 O ATOM 581 CB THR A 40 5.198 -7.205 -6.820 1.00 0.14 C ATOM 582 OG1 THR A 40 4.396 -8.300 -7.284 1.00 0.18 O ATOM 583 CG2 THR A 40 4.377 -5.929 -6.851 1.00 0.11 C ATOM 0 H THR A 40 6.291 -5.752 -9.336 1.00 0.14 H new ATOM 0 HA THR A 40 7.027 -6.182 -7.303 1.00 0.13 H new ATOM 0 HB THR A 40 5.514 -7.417 -5.799 1.00 0.14 H new ATOM 0 HG1 THR A 40 4.893 -8.806 -7.961 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.485 -6.055 -6.238 1.00 0.11 H new ATOM 0 HG22 THR A 40 4.972 -5.104 -6.460 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.083 -5.710 -7.878 1.00 0.11 H new ATOM 591 N GLU A 41 8.319 -8.351 -8.491 1.00 0.21 N ATOM 592 CA GLU A 41 9.199 -9.504 -8.600 1.00 0.26 C ATOM 593 C GLU A 41 10.080 -9.687 -7.363 1.00 0.25 C ATOM 594 O GLU A 41 10.337 -10.812 -6.945 1.00 0.40 O ATOM 595 CB GLU A 41 10.071 -9.386 -9.856 1.00 0.37 C ATOM 596 CG GLU A 41 10.766 -8.040 -10.013 1.00 0.47 C ATOM 597 CD GLU A 41 9.982 -7.072 -10.881 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.849 -6.707 -10.508 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.502 -6.659 -11.936 1.00 1.58 O ATOM 0 H GLU A 41 8.515 -7.615 -9.170 1.00 0.21 H new ATOM 0 HA GLU A 41 8.564 -10.387 -8.676 1.00 0.26 H new ATOM 0 HB2 GLU A 41 10.827 -10.171 -9.834 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.450 -9.565 -10.733 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.918 -7.597 -9.029 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.753 -8.194 -10.449 1.00 0.47 H new ATOM 606 N SER A 42 10.535 -8.590 -6.774 1.00 0.27 N ATOM 607 CA SER A 42 11.453 -8.674 -5.644 1.00 0.32 C ATOM 608 C SER A 42 10.930 -7.898 -4.437 1.00 0.28 C ATOM 609 O SER A 42 11.636 -7.069 -3.866 1.00 0.41 O ATOM 610 CB SER A 42 12.830 -8.157 -6.066 1.00 0.45 C ATOM 611 OG SER A 42 13.802 -8.353 -5.051 1.00 1.23 O ATOM 0 H SER A 42 10.288 -7.641 -7.055 1.00 0.27 H new ATOM 0 HA SER A 42 11.536 -9.718 -5.343 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.147 -8.668 -6.975 1.00 0.45 H new ATOM 0 HB3 SER A 42 12.762 -7.095 -6.304 1.00 0.45 H new ATOM 0 HG SER A 42 13.482 -7.962 -4.211 1.00 1.23 H new ATOM 617 N LEU A 43 9.679 -8.142 -4.079 1.00 0.16 N ATOM 618 CA LEU A 43 9.094 -7.541 -2.895 1.00 0.12 C ATOM 619 C LEU A 43 8.674 -8.569 -1.866 1.00 0.13 C ATOM 620 O LEU A 43 8.676 -9.771 -2.130 1.00 0.19 O ATOM 621 CB LEU A 43 7.890 -6.721 -3.297 1.00 0.09 C ATOM 622 CG LEU A 43 8.237 -5.472 -4.073 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.003 -4.892 -4.693 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.896 -4.472 -3.157 1.00 0.10 C ATOM 0 H LEU A 43 9.048 -8.755 -4.595 1.00 0.16 H new ATOM 0 HA LEU A 43 9.858 -6.914 -2.437 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.225 -7.340 -3.900 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.338 -6.439 -2.401 1.00 0.09 H new ATOM 0 HG LEU A 43 8.934 -5.725 -4.872 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.264 -3.992 -5.250 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.559 -5.622 -5.370 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.287 -4.640 -3.911 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.145 -3.572 -3.720 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.213 -4.216 -2.347 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.807 -4.904 -2.742 1.00 0.10 H new ATOM 636 N ASP A 44 8.311 -8.079 -0.694 1.00 0.10 N ATOM 637 CA ASP A 44 7.787 -8.918 0.367 1.00 0.12 C ATOM 638 C ASP A 44 6.662 -8.185 1.073 1.00 0.12 C ATOM 639 O ASP A 44 6.685 -6.959 1.177 1.00 0.19 O ATOM 640 CB ASP A 44 8.867 -9.263 1.395 1.00 0.14 C ATOM 641 CG ASP A 44 8.651 -10.634 1.995 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.447 -11.552 1.706 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.668 -10.812 2.740 1.00 0.29 O ATOM 0 H ASP A 44 8.371 -7.090 -0.452 1.00 0.10 H new ATOM 0 HA ASP A 44 7.427 -9.844 -0.082 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.847 -9.224 0.920 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.867 -8.515 2.188 1.00 0.14 H new ATOM 648 N THR A 45 5.678 -8.921 1.548 1.00 0.09 N ATOM 649 CA THR A 45 4.603 -8.328 2.320 1.00 0.08 C ATOM 650 C THR A 45 4.782 -8.643 3.794 1.00 0.08 C ATOM 651 O THR A 45 4.084 -8.105 4.645 1.00 0.11 O ATOM 652 CB THR A 45 3.226 -8.823 1.858 1.00 0.09 C ATOM 653 OG1 THR A 45 3.212 -10.254 1.782 1.00 0.15 O ATOM 654 CG2 THR A 45 2.864 -8.230 0.515 1.00 0.09 C ATOM 0 H THR A 45 5.600 -9.929 1.414 1.00 0.09 H new ATOM 0 HA THR A 45 4.647 -7.250 2.162 1.00 0.08 H new ATOM 0 HB THR A 45 2.486 -8.499 2.589 1.00 0.09 H new ATOM 0 HG1 THR A 45 2.328 -10.557 1.488 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.884 -8.595 0.208 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.838 -7.143 0.592 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.609 -8.524 -0.225 1.00 0.09 H new ATOM 662 N HIS A 46 5.731 -9.518 4.087 1.00 0.07 N ATOM 663 CA HIS A 46 6.007 -9.912 5.457 1.00 0.08 C ATOM 664 C HIS A 46 7.214 -9.146 5.976 1.00 0.08 C ATOM 665 O HIS A 46 7.533 -9.189 7.165 1.00 0.12 O ATOM 666 CB HIS A 46 6.272 -11.419 5.548 1.00 0.12 C ATOM 667 CG HIS A 46 5.103 -12.275 5.175 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.570 -13.228 6.014 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.379 -12.334 4.036 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.570 -13.837 5.407 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.433 -13.312 4.204 1.00 0.33 N ATOM 0 H HIS A 46 6.324 -9.969 3.391 1.00 0.07 H new ATOM 0 HA HIS A 46 5.135 -9.678 6.067 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.111 -11.668 4.899 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.574 -11.662 6.567 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.519 -11.724 3.156 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.966 -14.630 5.823 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.737 -13.589 3.512 1.00 0.33 H new ATOM 680 N GLU A 47 7.874 -8.431 5.074 1.00 0.08 N ATOM 681 CA GLU A 47 9.061 -7.677 5.417 1.00 0.08 C ATOM 682 C GLU A 47 8.788 -6.194 5.202 1.00 0.07 C ATOM 683 O GLU A 47 7.982 -5.815 4.349 1.00 0.07 O ATOM 684 CB GLU A 47 10.256 -8.176 4.595 1.00 0.10 C ATOM 685 CG GLU A 47 10.775 -7.216 3.539 1.00 0.12 C ATOM 686 CD GLU A 47 11.936 -7.813 2.775 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.951 -7.700 1.530 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.837 -8.397 3.407 1.00 0.57 O ATOM 0 H GLU A 47 7.601 -8.361 4.094 1.00 0.08 H new ATOM 0 HA GLU A 47 9.314 -7.823 6.467 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.072 -8.410 5.279 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.973 -9.108 4.105 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.972 -6.965 2.846 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.089 -6.286 4.013 1.00 0.12 H new ATOM 695 N SER A 48 9.440 -5.365 5.995 1.00 0.07 N ATOM 696 CA SER A 48 9.113 -3.952 6.057 1.00 0.07 C ATOM 697 C SER A 48 9.830 -3.170 4.964 1.00 0.06 C ATOM 698 O SER A 48 10.943 -3.510 4.576 1.00 0.09 O ATOM 699 CB SER A 48 9.496 -3.410 7.427 1.00 0.11 C ATOM 700 OG SER A 48 9.114 -4.315 8.451 1.00 0.54 O ATOM 0 H SER A 48 10.204 -5.648 6.609 1.00 0.07 H new ATOM 0 HA SER A 48 8.041 -3.834 5.899 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.572 -3.240 7.468 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.015 -2.446 7.589 1.00 0.11 H new ATOM 0 HG SER A 48 9.370 -3.949 9.323 1.00 0.54 H new ATOM 706 N PHE A 49 9.166 -2.108 4.492 1.00 0.05 N ATOM 707 CA PHE A 49 9.664 -1.260 3.396 1.00 0.05 C ATOM 708 C PHE A 49 11.075 -0.770 3.650 1.00 0.06 C ATOM 709 O PHE A 49 11.811 -0.468 2.715 1.00 0.06 O ATOM 710 CB PHE A 49 8.752 -0.058 3.193 1.00 0.05 C ATOM 711 CG PHE A 49 7.353 -0.417 2.816 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.995 -0.507 1.489 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.405 -0.688 3.784 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.721 -0.861 1.129 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.121 -1.039 3.430 1.00 0.05 C ATOM 716 CZ PHE A 49 4.747 -1.038 2.138 1.00 0.04 C ATOM 0 H PHE A 49 8.263 -1.809 4.860 1.00 0.05 H new ATOM 0 HA PHE A 49 9.671 -1.879 2.499 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.731 0.529 4.111 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.175 0.580 2.417 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.727 -0.296 0.723 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.673 -0.624 4.828 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.465 -1.003 0.089 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.410 -1.317 4.194 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.709 -1.172 1.873 1.00 0.04 H new ATOM 726 N LYS A 50 11.413 -0.639 4.919 1.00 0.07 N ATOM 727 CA LYS A 50 12.774 -0.398 5.341 1.00 0.09 C ATOM 728 C LYS A 50 13.729 -1.308 4.593 1.00 0.09 C ATOM 729 O LYS A 50 14.670 -0.856 3.947 1.00 0.13 O ATOM 730 CB LYS A 50 12.864 -0.687 6.826 1.00 0.14 C ATOM 731 CG LYS A 50 14.188 -0.307 7.458 1.00 1.25 C ATOM 732 CD LYS A 50 14.493 1.180 7.324 1.00 2.09 C ATOM 733 CE LYS A 50 13.451 2.032 8.032 1.00 2.22 C ATOM 734 NZ LYS A 50 13.783 3.479 7.980 1.00 2.98 N ATOM 0 H LYS A 50 10.745 -0.698 5.688 1.00 0.07 H new ATOM 0 HA LYS A 50 13.047 0.636 5.131 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.064 -0.151 7.337 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.690 -1.751 6.988 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.174 -0.578 8.514 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.988 -0.882 6.992 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.478 1.389 7.741 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.529 1.451 6.269 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.476 1.867 7.573 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.371 1.716 9.072 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.047 4.022 8.474 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.701 3.641 8.441 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.834 3.788 6.988 1.00 2.98 H new ATOM 748 N ASP A 51 13.444 -2.591 4.675 1.00 0.10 N ATOM 749 CA ASP A 51 14.258 -3.616 4.041 1.00 0.12 C ATOM 750 C ASP A 51 14.095 -3.576 2.519 1.00 0.12 C ATOM 751 O ASP A 51 14.994 -3.965 1.776 1.00 0.20 O ATOM 752 CB ASP A 51 13.875 -4.993 4.582 1.00 0.18 C ATOM 753 CG ASP A 51 14.992 -6.009 4.441 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.421 -6.563 5.475 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.456 -6.256 3.309 1.00 0.58 O ATOM 0 H ASP A 51 12.639 -2.957 5.184 1.00 0.10 H new ATOM 0 HA ASP A 51 15.305 -3.422 4.274 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.602 -4.903 5.633 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.993 -5.354 4.054 1.00 0.18 H new ATOM 760 N LEU A 52 12.950 -3.075 2.064 1.00 0.08 N ATOM 761 CA LEU A 52 12.669 -2.944 0.641 1.00 0.07 C ATOM 762 C LEU A 52 13.517 -1.833 0.049 1.00 0.08 C ATOM 763 O LEU A 52 13.748 -1.781 -1.159 1.00 0.11 O ATOM 764 CB LEU A 52 11.181 -2.657 0.416 1.00 0.06 C ATOM 765 CG LEU A 52 10.244 -3.872 0.468 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.316 -4.556 1.805 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.812 -3.470 0.208 1.00 0.08 C ATOM 0 H LEU A 52 12.196 -2.750 2.669 1.00 0.08 H new ATOM 0 HA LEU A 52 12.917 -3.881 0.143 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.853 -1.938 1.167 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.067 -2.177 -0.556 1.00 0.06 H new ATOM 0 HG LEU A 52 10.575 -4.559 -0.311 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.642 -5.413 1.812 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.336 -4.895 1.986 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.022 -3.857 2.588 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.173 -4.352 0.251 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.492 -2.753 0.964 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.735 -3.015 -0.779 1.00 0.08 H new ATOM 779 N GLY A 53 13.994 -0.957 0.915 1.00 0.06 N ATOM 780 CA GLY A 53 14.874 0.099 0.490 1.00 0.06 C ATOM 781 C GLY A 53 14.250 1.471 0.578 1.00 0.07 C ATOM 782 O GLY A 53 14.828 2.446 0.094 1.00 0.12 O ATOM 0 H GLY A 53 13.783 -0.962 1.913 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.776 0.078 1.101 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.182 -0.087 -0.539 1.00 0.06 H new ATOM 786 N PHE A 54 13.071 1.567 1.184 1.00 0.05 N ATOM 787 CA PHE A 54 12.396 2.847 1.291 1.00 0.05 C ATOM 788 C PHE A 54 13.033 3.747 2.345 1.00 0.07 C ATOM 789 O PHE A 54 13.679 3.274 3.283 1.00 0.12 O ATOM 790 CB PHE A 54 10.905 2.652 1.559 1.00 0.04 C ATOM 791 CG PHE A 54 10.202 2.052 0.387 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.619 2.863 -0.561 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.149 0.682 0.219 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.999 2.327 -1.663 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.523 0.131 -0.875 1.00 0.06 C ATOM 796 CZ PHE A 54 8.947 0.954 -1.824 1.00 0.04 C ATOM 0 H PHE A 54 12.572 0.782 1.602 1.00 0.05 H new ATOM 0 HA PHE A 54 12.509 3.354 0.333 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.774 2.009 2.429 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.451 3.613 1.802 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.650 3.935 -0.436 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.604 0.036 0.955 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.553 2.976 -2.402 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.482 -0.942 -0.992 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.458 0.527 -2.687 1.00 0.04 H new ATOM 806 N ASP A 55 12.825 5.046 2.177 1.00 0.08 N ATOM 807 CA ASP A 55 13.442 6.065 3.021 1.00 0.12 C ATOM 808 C ASP A 55 12.670 7.369 2.846 1.00 0.09 C ATOM 809 O ASP A 55 11.544 7.351 2.357 1.00 0.08 O ATOM 810 CB ASP A 55 14.909 6.262 2.622 1.00 0.22 C ATOM 811 CG ASP A 55 15.735 6.927 3.708 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.246 6.214 4.597 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.873 8.167 3.677 1.00 1.05 O ATOM 0 H ASP A 55 12.221 5.426 1.448 1.00 0.08 H new ATOM 0 HA ASP A 55 13.411 5.753 4.065 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.348 5.294 2.381 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.955 6.867 1.716 1.00 0.22 H new ATOM 818 N SER A 56 13.278 8.498 3.190 1.00 0.12 N ATOM 819 CA SER A 56 12.622 9.797 3.067 1.00 0.13 C ATOM 820 C SER A 56 12.678 10.307 1.620 1.00 0.12 C ATOM 821 O SER A 56 12.840 11.500 1.365 1.00 0.14 O ATOM 822 CB SER A 56 13.274 10.796 4.024 1.00 0.18 C ATOM 823 OG SER A 56 13.263 10.300 5.355 1.00 1.18 O ATOM 0 H SER A 56 14.228 8.541 3.558 1.00 0.12 H new ATOM 0 HA SER A 56 11.571 9.686 3.335 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.300 10.989 3.712 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.743 11.747 3.981 1.00 0.18 H new ATOM 0 HG SER A 56 13.686 10.953 5.951 1.00 1.18 H new ATOM 829 N LEU A 57 12.516 9.372 0.691 1.00 0.11 N ATOM 830 CA LEU A 57 12.497 9.636 -0.736 1.00 0.11 C ATOM 831 C LEU A 57 11.493 8.715 -1.413 1.00 0.08 C ATOM 832 O LEU A 57 10.452 9.146 -1.905 1.00 0.08 O ATOM 833 CB LEU A 57 13.867 9.348 -1.316 1.00 0.14 C ATOM 834 CG LEU A 57 15.020 10.066 -0.639 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.342 9.483 -1.098 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.961 11.555 -0.927 1.00 0.21 C ATOM 0 H LEU A 57 12.391 8.386 0.919 1.00 0.11 H new ATOM 0 HA LEU A 57 12.223 10.678 -0.902 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.048 8.274 -1.263 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.861 9.619 -2.372 1.00 0.14 H new ATOM 0 HG LEU A 57 14.936 9.924 0.438 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.161 10.007 -0.605 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.381 8.424 -0.841 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.435 9.598 -2.178 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.795 12.054 -0.434 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.024 11.720 -2.003 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.022 11.961 -0.552 1.00 0.21 H new ATOM 848 N THR A 58 11.814 7.428 -1.399 1.00 0.06 N ATOM 849 CA THR A 58 11.016 6.416 -2.069 1.00 0.05 C ATOM 850 C THR A 58 9.678 6.209 -1.383 1.00 0.04 C ATOM 851 O THR A 58 8.655 6.035 -2.042 1.00 0.04 O ATOM 852 CB THR A 58 11.773 5.086 -2.107 1.00 0.05 C ATOM 853 OG1 THR A 58 12.427 4.880 -0.850 1.00 0.07 O ATOM 854 CG2 THR A 58 12.790 5.071 -3.231 1.00 0.07 C ATOM 0 H THR A 58 12.636 7.058 -0.922 1.00 0.06 H new ATOM 0 HA THR A 58 10.831 6.768 -3.084 1.00 0.05 H new ATOM 0 HB THR A 58 11.060 4.281 -2.288 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.358 4.617 -1.005 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.314 4.115 -3.235 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.281 5.210 -4.185 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.508 5.877 -3.083 1.00 0.07 H new ATOM 862 N ALA A 59 9.690 6.215 -0.058 1.00 0.04 N ATOM 863 CA ALA A 59 8.468 6.106 0.709 1.00 0.04 C ATOM 864 C ALA A 59 7.510 7.209 0.319 1.00 0.04 C ATOM 865 O ALA A 59 6.301 7.028 0.318 1.00 0.05 O ATOM 866 CB ALA A 59 8.764 6.196 2.198 1.00 0.04 C ATOM 0 H ALA A 59 10.537 6.295 0.505 1.00 0.04 H new ATOM 0 HA ALA A 59 8.014 5.139 0.495 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.834 6.112 2.760 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.435 5.387 2.485 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.236 7.154 2.418 1.00 0.04 H new ATOM 872 N LEU A 60 8.078 8.350 -0.016 1.00 0.05 N ATOM 873 CA LEU A 60 7.312 9.525 -0.371 1.00 0.07 C ATOM 874 C LEU A 60 6.585 9.325 -1.686 1.00 0.06 C ATOM 875 O LEU A 60 5.393 9.615 -1.782 1.00 0.07 O ATOM 876 CB LEU A 60 8.232 10.747 -0.440 1.00 0.09 C ATOM 877 CG LEU A 60 8.764 11.254 0.911 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.632 11.718 1.793 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.545 10.183 1.643 1.00 0.36 C ATOM 0 H LEU A 60 9.088 8.488 -0.049 1.00 0.05 H new ATOM 0 HA LEU A 60 6.560 9.694 0.400 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.082 10.504 -1.077 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.692 11.560 -0.926 1.00 0.09 H new ATOM 0 HG LEU A 60 9.429 12.090 0.694 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.032 12.072 2.743 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.096 12.529 1.300 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.948 10.889 1.974 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.904 10.580 2.593 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.899 9.325 1.829 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.395 9.872 1.035 1.00 0.36 H new ATOM 891 N GLU A 61 7.286 8.811 -2.690 1.00 0.05 N ATOM 892 CA GLU A 61 6.650 8.544 -3.972 1.00 0.05 C ATOM 893 C GLU A 61 5.754 7.322 -3.880 1.00 0.05 C ATOM 894 O GLU A 61 4.746 7.240 -4.563 1.00 0.06 O ATOM 895 CB GLU A 61 7.674 8.360 -5.090 1.00 0.07 C ATOM 896 CG GLU A 61 8.823 7.446 -4.721 1.00 0.11 C ATOM 897 CD GLU A 61 9.675 7.082 -5.915 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.195 6.320 -6.783 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.826 7.548 -5.992 1.00 0.44 O ATOM 0 H GLU A 61 8.277 8.575 -2.643 1.00 0.05 H new ATOM 0 HA GLU A 61 6.043 9.415 -4.218 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.170 7.958 -5.969 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.073 9.335 -5.369 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.444 7.933 -3.969 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.429 6.536 -4.268 1.00 0.11 H new ATOM 906 N LEU A 62 6.119 6.372 -3.031 1.00 0.04 N ATOM 907 CA LEU A 62 5.263 5.221 -2.775 1.00 0.03 C ATOM 908 C LEU A 62 3.979 5.658 -2.109 1.00 0.04 C ATOM 909 O LEU A 62 2.891 5.249 -2.497 1.00 0.05 O ATOM 910 CB LEU A 62 5.934 4.223 -1.863 1.00 0.03 C ATOM 911 CG LEU A 62 5.020 3.087 -1.433 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.506 2.339 -2.640 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.749 2.165 -0.497 1.00 0.04 C ATOM 0 H LEU A 62 6.996 6.374 -2.510 1.00 0.04 H new ATOM 0 HA LEU A 62 5.061 4.757 -3.740 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.804 3.807 -2.370 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.299 4.741 -0.976 1.00 0.03 H new ATOM 0 HG LEU A 62 4.162 3.503 -0.905 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.853 1.529 -2.315 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.947 3.021 -3.280 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.347 1.926 -3.197 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.086 1.355 -0.195 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.622 1.751 -1.001 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.069 2.720 0.385 1.00 0.04 H new ATOM 925 N ARG A 63 4.131 6.480 -1.091 1.00 0.05 N ATOM 926 CA ARG A 63 3.011 7.046 -0.389 1.00 0.06 C ATOM 927 C ARG A 63 2.145 7.750 -1.406 1.00 0.06 C ATOM 928 O ARG A 63 0.931 7.567 -1.457 1.00 0.08 O ATOM 929 CB ARG A 63 3.536 8.033 0.646 1.00 0.10 C ATOM 930 CG ARG A 63 2.510 9.051 1.104 1.00 0.15 C ATOM 931 CD ARG A 63 3.180 10.345 1.534 1.00 0.43 C ATOM 932 NE ARG A 63 4.016 10.911 0.473 1.00 0.21 N ATOM 933 CZ ARG A 63 4.132 12.216 0.230 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.507 13.100 0.999 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.886 12.638 -0.776 1.00 0.76 N ATOM 0 H ARG A 63 5.040 6.772 -0.731 1.00 0.05 H new ATOM 0 HA ARG A 63 2.427 6.281 0.123 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.894 7.478 1.513 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.394 8.560 0.228 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.807 9.253 0.296 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.933 8.643 1.934 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.418 11.070 1.820 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.792 10.160 2.417 1.00 0.43 H new ATOM 0 HE ARG A 63 4.542 10.266 -0.117 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.934 12.781 1.781 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.600 14.098 0.808 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.377 11.964 -1.363 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.975 13.637 -0.962 1.00 0.76 H new ATOM 949 N ASP A 64 2.821 8.510 -2.257 1.00 0.06 N ATOM 950 CA ASP A 64 2.194 9.212 -3.355 1.00 0.07 C ATOM 951 C ASP A 64 1.459 8.233 -4.263 1.00 0.06 C ATOM 952 O ASP A 64 0.341 8.501 -4.706 1.00 0.07 O ATOM 953 CB ASP A 64 3.254 9.969 -4.141 1.00 0.09 C ATOM 954 CG ASP A 64 2.665 10.962 -5.124 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.592 10.643 -6.330 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.257 12.058 -4.687 1.00 0.39 O ATOM 0 H ASP A 64 3.829 8.654 -2.199 1.00 0.06 H new ATOM 0 HA ASP A 64 1.466 9.920 -2.958 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.906 10.498 -3.446 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.876 9.256 -4.682 1.00 0.09 H new ATOM 961 N HIS A 65 2.090 7.086 -4.510 1.00 0.05 N ATOM 962 CA HIS A 65 1.504 6.033 -5.321 1.00 0.05 C ATOM 963 C HIS A 65 0.232 5.497 -4.692 1.00 0.05 C ATOM 964 O HIS A 65 -0.752 5.318 -5.380 1.00 0.06 O ATOM 965 CB HIS A 65 2.483 4.887 -5.512 1.00 0.04 C ATOM 966 CG HIS A 65 3.677 5.196 -6.358 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.898 4.648 -6.330 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.717 6.160 -7.346 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.663 5.268 -7.279 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.930 6.176 -7.881 1.00 0.05 N flip ATOM 0 H HIS A 65 3.019 6.866 -4.152 1.00 0.05 H new ATOM 0 HA HIS A 65 1.265 6.471 -6.290 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.829 4.560 -4.531 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.950 4.047 -5.958 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.894 6.797 -7.636 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.698 5.048 -7.497 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.241 6.790 -8.633 1.00 0.05 H new ATOM 979 N LEU A 66 0.249 5.253 -3.382 1.00 0.04 N ATOM 980 CA LEU A 66 -0.903 4.663 -2.702 1.00 0.04 C ATOM 981 C LEU A 66 -2.102 5.594 -2.750 1.00 0.05 C ATOM 982 O LEU A 66 -3.232 5.162 -2.938 1.00 0.06 O ATOM 983 CB LEU A 66 -0.560 4.366 -1.249 1.00 0.05 C ATOM 984 CG LEU A 66 0.179 3.049 -0.973 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.116 2.679 -2.104 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.963 3.166 0.314 1.00 0.38 C ATOM 0 H LEU A 66 1.043 5.453 -2.774 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.155 3.737 -3.218 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.050 5.185 -0.869 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.486 4.364 -0.674 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.569 2.261 -0.887 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.619 1.741 -1.868 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.546 2.563 -3.026 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.859 3.466 -2.233 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.487 2.230 0.507 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.688 3.976 0.226 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.281 3.377 1.138 1.00 0.38 H new ATOM 998 N GLN A 67 -1.846 6.873 -2.570 1.00 0.05 N ATOM 999 CA GLN A 67 -2.905 7.880 -2.589 1.00 0.07 C ATOM 1000 C GLN A 67 -3.401 8.075 -3.997 1.00 0.07 C ATOM 1001 O GLN A 67 -4.564 8.363 -4.222 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.385 9.197 -2.060 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.519 9.001 -0.852 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.560 10.141 -0.612 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.037 10.702 -1.688 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.260 10.485 0.531 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.912 7.248 -2.408 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.723 7.535 -1.956 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.815 9.704 -2.839 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.224 9.845 -1.806 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.154 8.879 0.025 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.952 8.077 -0.966 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.690 10.023 1.332 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.419 11.232 0.677 1.00 0.10 H new ATOM 1015 N THR A 68 -2.499 7.938 -4.938 1.00 0.06 N ATOM 1016 CA THR A 68 -2.832 7.968 -6.332 1.00 0.08 C ATOM 1017 C THR A 68 -3.655 6.739 -6.686 1.00 0.07 C ATOM 1018 O THR A 68 -4.712 6.821 -7.311 1.00 0.09 O ATOM 1019 CB THR A 68 -1.510 8.005 -7.114 1.00 0.11 C ATOM 1020 OG1 THR A 68 -0.969 9.333 -7.109 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.653 7.497 -8.533 1.00 0.10 C ATOM 0 H THR A 68 -1.506 7.802 -4.751 1.00 0.06 H new ATOM 0 HA THR A 68 -3.432 8.843 -6.583 1.00 0.08 H new ATOM 0 HB THR A 68 -0.821 7.329 -6.607 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.377 9.442 -6.336 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.687 7.547 -9.036 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.001 6.464 -8.516 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.374 8.114 -9.069 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.143 5.613 -6.246 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.774 4.324 -6.421 1.00 0.07 C ATOM 1031 C ALA A 69 -5.174 4.281 -5.827 1.00 0.10 C ATOM 1032 O ALA A 69 -6.130 3.913 -6.503 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.907 3.268 -5.778 1.00 0.08 C ATOM 0 H ALA A 69 -2.256 5.566 -5.745 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.877 4.137 -7.490 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.372 2.290 -5.903 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.925 3.266 -6.251 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.798 3.485 -4.715 1.00 0.08 H new ATOM 1039 N THR A 70 -5.286 4.664 -4.565 1.00 0.10 N ATOM 1040 CA THR A 70 -6.537 4.513 -3.833 1.00 0.13 C ATOM 1041 C THR A 70 -7.410 5.749 -3.958 1.00 0.14 C ATOM 1042 O THR A 70 -8.631 5.660 -4.099 1.00 0.16 O ATOM 1043 CB THR A 70 -6.263 4.242 -2.341 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.624 5.381 -1.746 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.362 3.035 -2.173 1.00 0.13 C ATOM 0 H THR A 70 -4.528 5.081 -4.025 1.00 0.10 H new ATOM 0 HA THR A 70 -7.064 3.666 -4.271 1.00 0.13 H new ATOM 0 HB THR A 70 -7.217 4.050 -1.851 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.656 5.323 -1.886 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.181 2.861 -1.112 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.843 2.159 -2.608 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.413 3.216 -2.678 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.763 6.899 -3.934 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.472 8.159 -3.940 1.00 0.15 C ATOM 1055 C GLY A 71 -7.610 8.719 -2.543 1.00 0.19 C ATOM 1056 O GLY A 71 -8.073 9.844 -2.350 1.00 0.31 O ATOM 0 H GLY A 71 -5.747 6.984 -3.910 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.942 8.874 -4.570 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.461 8.020 -4.378 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.146 7.945 -1.576 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.344 8.247 -0.169 1.00 0.17 C ATOM 1062 C LEU A 72 -6.196 9.108 0.344 1.00 0.17 C ATOM 1063 O LEU A 72 -5.357 9.569 -0.436 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.455 6.940 0.626 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.810 6.198 0.552 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.897 6.968 1.280 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.241 5.935 -0.882 1.00 0.32 C ATOM 0 H LEU A 72 -6.620 7.088 -1.746 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.270 8.808 -0.040 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.676 6.262 0.278 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.243 7.159 1.673 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.664 5.236 1.043 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.838 6.422 1.211 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.621 7.084 2.328 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.014 7.951 0.824 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.197 5.412 -0.884 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.344 6.883 -1.411 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.491 5.321 -1.381 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.145 9.318 1.649 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.185 10.248 2.222 1.00 0.20 C ATOM 1081 C ASN A 73 -4.237 9.532 3.174 1.00 0.17 C ATOM 1082 O ASN A 73 -4.568 9.284 4.336 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.912 11.378 2.951 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.979 12.505 3.349 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.392 12.492 4.430 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.834 13.489 2.476 1.00 1.26 N ATOM 0 H ASN A 73 -6.753 8.860 2.328 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.596 10.673 1.409 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.700 11.772 2.310 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.396 10.979 3.842 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.218 14.273 2.689 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.338 13.463 1.590 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.062 9.188 2.668 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.061 8.504 3.464 1.00 0.09 C ATOM 1095 C LEU A 74 -1.044 9.508 4.028 1.00 0.13 C ATOM 1096 O LEU A 74 -1.301 10.713 4.010 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.400 7.412 2.626 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.340 6.283 2.180 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.078 6.632 0.889 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.561 5.001 2.017 1.00 0.42 C ATOM 0 H LEU A 74 -2.780 9.374 1.705 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.535 8.024 4.320 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.960 7.870 1.740 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.582 6.978 3.201 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.095 6.149 2.955 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.732 5.806 0.609 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.674 7.531 1.043 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.355 6.808 0.093 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.234 4.204 1.700 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.784 5.140 1.265 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.101 4.731 2.968 1.00 0.42 H new ATOM 1112 N SER A 75 0.108 9.038 4.518 1.00 0.15 N ATOM 1113 CA SER A 75 0.985 9.909 5.306 1.00 0.22 C ATOM 1114 C SER A 75 2.450 9.800 4.874 1.00 0.15 C ATOM 1115 O SER A 75 2.815 8.883 4.145 1.00 0.12 O ATOM 1116 CB SER A 75 0.848 9.585 6.798 1.00 0.35 C ATOM 1117 OG SER A 75 1.576 10.505 7.599 1.00 0.98 O ATOM 0 H SER A 75 0.448 8.085 4.388 1.00 0.15 H new ATOM 0 HA SER A 75 0.670 10.937 5.126 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.204 9.608 7.081 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.207 8.573 6.986 1.00 0.35 H new ATOM 0 HG SER A 75 1.467 10.273 8.545 1.00 0.98 H new ATOM 1123 N SER A 76 3.278 10.728 5.341 1.00 0.21 N ATOM 1124 CA SER A 76 4.684 10.802 4.948 1.00 0.22 C ATOM 1125 C SER A 76 5.455 9.533 5.330 1.00 0.18 C ATOM 1126 O SER A 76 6.123 8.920 4.494 1.00 0.23 O ATOM 1127 CB SER A 76 5.313 12.033 5.599 1.00 0.31 C ATOM 1128 OG SER A 76 4.821 12.204 6.920 1.00 1.32 O ATOM 0 H SER A 76 2.995 11.451 6.003 1.00 0.21 H new ATOM 0 HA SER A 76 4.738 10.886 3.863 1.00 0.22 H new ATOM 0 HB2 SER A 76 6.398 11.926 5.620 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.091 12.919 5.005 1.00 0.31 H new ATOM 0 HG SER A 76 5.235 12.995 7.323 1.00 1.32 H new ATOM 1134 N THR A 77 5.309 9.119 6.576 1.00 0.15 N ATOM 1135 CA THR A 77 6.015 7.958 7.098 1.00 0.13 C ATOM 1136 C THR A 77 5.065 6.783 7.154 1.00 0.10 C ATOM 1137 O THR A 77 5.150 5.923 8.020 1.00 0.11 O ATOM 1138 CB THR A 77 6.593 8.244 8.488 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.679 9.060 9.235 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.934 8.941 8.364 1.00 0.21 C ATOM 0 H THR A 77 4.700 9.576 7.255 1.00 0.15 H new ATOM 0 HA THR A 77 6.848 7.724 6.435 1.00 0.13 H new ATOM 0 HB THR A 77 6.739 7.300 9.013 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.052 9.239 10.124 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.335 9.139 9.358 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.626 8.303 7.814 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.807 9.883 7.830 1.00 0.21 H new ATOM 1148 N LEU A 78 4.171 6.787 6.189 1.00 0.08 N ATOM 1149 CA LEU A 78 3.112 5.801 6.039 1.00 0.06 C ATOM 1150 C LEU A 78 3.644 4.371 6.189 1.00 0.05 C ATOM 1151 O LEU A 78 3.203 3.618 7.057 1.00 0.06 O ATOM 1152 CB LEU A 78 2.504 6.036 4.653 1.00 0.06 C ATOM 1153 CG LEU A 78 1.300 5.200 4.237 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.732 3.987 3.439 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.469 4.816 5.442 1.00 0.09 C ATOM 0 H LEU A 78 4.157 7.500 5.460 1.00 0.08 H new ATOM 0 HA LEU A 78 2.360 5.914 6.820 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.217 7.086 4.591 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.290 5.876 3.915 1.00 0.06 H new ATOM 0 HG LEU A 78 0.669 5.806 3.587 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.854 3.407 3.154 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.260 4.311 2.542 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.394 3.369 4.046 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.385 4.220 5.120 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.078 4.234 6.133 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.114 5.717 5.942 1.00 0.09 H new ATOM 1167 N ILE A 79 4.594 4.016 5.346 1.00 0.05 N ATOM 1168 CA ILE A 79 5.157 2.668 5.336 1.00 0.05 C ATOM 1169 C ILE A 79 6.171 2.441 6.451 1.00 0.06 C ATOM 1170 O ILE A 79 6.833 1.407 6.501 1.00 0.07 O ATOM 1171 CB ILE A 79 5.826 2.394 3.990 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.029 3.300 3.785 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.853 2.595 2.853 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.528 3.289 2.367 1.00 0.05 C ATOM 0 H ILE A 79 4.999 4.644 4.651 1.00 0.05 H new ATOM 0 HA ILE A 79 4.327 1.981 5.501 1.00 0.05 H new ATOM 0 HB ILE A 79 6.158 1.356 3.998 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.763 4.319 4.064 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.833 2.986 4.451 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.354 2.394 1.906 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.011 1.913 2.970 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.491 3.623 2.861 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.388 3.953 2.279 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.823 2.276 2.093 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.736 3.630 1.700 1.00 0.05 H new ATOM 1186 N PHE A 80 6.294 3.407 7.334 1.00 0.08 N ATOM 1187 CA PHE A 80 7.149 3.267 8.494 1.00 0.10 C ATOM 1188 C PHE A 80 6.285 3.358 9.735 1.00 0.12 C ATOM 1189 O PHE A 80 6.733 3.136 10.861 1.00 0.19 O ATOM 1190 CB PHE A 80 8.238 4.335 8.475 1.00 0.11 C ATOM 1191 CG PHE A 80 9.124 4.225 7.264 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.442 5.344 6.518 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.614 2.990 6.860 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.234 5.237 5.392 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.406 2.875 5.735 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.717 4.001 4.999 1.00 0.14 C ATOM 0 H PHE A 80 5.810 4.303 7.271 1.00 0.08 H new ATOM 0 HA PHE A 80 7.653 2.301 8.488 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.776 5.322 8.496 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.845 4.248 9.376 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.067 6.311 6.819 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.372 2.107 7.434 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.477 6.119 4.817 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.781 1.908 5.432 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.336 3.917 4.118 1.00 0.14 H new ATOM 1206 N ASP A 81 5.031 3.700 9.491 1.00 0.11 N ATOM 1207 CA ASP A 81 3.988 3.636 10.490 1.00 0.13 C ATOM 1208 C ASP A 81 3.420 2.237 10.451 1.00 0.10 C ATOM 1209 O ASP A 81 3.124 1.618 11.469 1.00 0.12 O ATOM 1210 CB ASP A 81 2.877 4.621 10.153 1.00 0.18 C ATOM 1211 CG ASP A 81 2.164 5.150 11.376 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.349 4.411 11.967 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.397 6.323 11.736 1.00 0.82 O ATOM 0 H ASP A 81 4.709 4.033 8.582 1.00 0.11 H new ATOM 0 HA ASP A 81 4.390 3.882 11.473 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.298 5.457 9.595 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.153 4.134 9.500 1.00 0.18 H new ATOM 1218 N HIS A 82 3.288 1.766 9.225 1.00 0.06 N ATOM 1219 CA HIS A 82 2.799 0.447 8.925 1.00 0.05 C ATOM 1220 C HIS A 82 3.893 -0.273 8.168 1.00 0.05 C ATOM 1221 O HIS A 82 4.143 0.007 7.000 1.00 0.05 O ATOM 1222 CB HIS A 82 1.518 0.554 8.103 1.00 0.05 C ATOM 1223 CG HIS A 82 0.553 1.528 8.699 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.407 2.855 8.487 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.333 1.199 9.700 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.547 3.308 9.365 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.977 2.285 10.084 1.00 0.11 N flip ATOM 0 H HIS A 82 3.526 2.309 8.395 1.00 0.06 H new ATOM 0 HA HIS A 82 2.555 -0.110 9.830 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.763 0.862 7.087 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.048 -0.427 8.034 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.478 0.209 10.107 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.889 4.329 9.453 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.688 2.328 10.814 1.00 0.11 H new ATOM 1236 N PRO A 83 4.558 -1.200 8.848 1.00 0.05 N ATOM 1237 CA PRO A 83 5.861 -1.726 8.438 1.00 0.06 C ATOM 1238 C PRO A 83 5.871 -2.384 7.068 1.00 0.05 C ATOM 1239 O PRO A 83 6.803 -2.192 6.289 1.00 0.06 O ATOM 1240 CB PRO A 83 6.188 -2.761 9.523 1.00 0.08 C ATOM 1241 CG PRO A 83 4.872 -3.096 10.143 1.00 0.09 C ATOM 1242 CD PRO A 83 4.071 -1.832 10.077 1.00 0.06 C ATOM 0 HA PRO A 83 6.586 -0.917 8.345 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.660 -3.646 9.096 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.880 -2.355 10.261 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.377 -3.904 9.604 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.996 -3.430 11.173 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.001 -2.034 10.031 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.239 -1.201 10.950 1.00 0.06 H new ATOM 1250 N THR A 84 4.846 -3.155 6.770 1.00 0.04 N ATOM 1251 CA THR A 84 4.843 -3.949 5.573 1.00 0.04 C ATOM 1252 C THR A 84 3.701 -3.543 4.677 1.00 0.03 C ATOM 1253 O THR A 84 2.740 -2.932 5.132 1.00 0.03 O ATOM 1254 CB THR A 84 4.717 -5.437 5.923 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.474 -5.673 6.597 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.864 -5.884 6.816 1.00 0.07 C ATOM 0 H THR A 84 4.008 -3.244 7.344 1.00 0.04 H new ATOM 0 HA THR A 84 5.784 -3.783 5.048 1.00 0.04 H new ATOM 0 HB THR A 84 4.751 -6.009 4.996 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.508 -6.540 7.052 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.752 -6.943 7.050 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.811 -5.725 6.299 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.853 -5.305 7.740 1.00 0.07 H new ATOM 1264 N PRO A 85 3.791 -3.874 3.384 1.00 0.04 N ATOM 1265 CA PRO A 85 2.694 -3.673 2.446 1.00 0.03 C ATOM 1266 C PRO A 85 1.460 -4.430 2.903 1.00 0.04 C ATOM 1267 O PRO A 85 0.346 -4.187 2.454 1.00 0.04 O ATOM 1268 CB PRO A 85 3.223 -4.242 1.126 1.00 0.04 C ATOM 1269 CG PRO A 85 4.703 -4.310 1.277 1.00 0.05 C ATOM 1270 CD PRO A 85 4.979 -4.455 2.744 1.00 0.04 C ATOM 0 HA PRO A 85 2.398 -2.627 2.360 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.804 -5.229 0.930 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.945 -3.605 0.286 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.111 -5.154 0.721 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.174 -3.410 0.881 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.114 -5.500 3.024 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.888 -3.928 3.034 1.00 0.04 H new ATOM 1278 N HIS A 86 1.687 -5.333 3.828 1.00 0.04 N ATOM 1279 CA HIS A 86 0.620 -6.060 4.484 1.00 0.04 C ATOM 1280 C HIS A 86 -0.066 -5.134 5.478 1.00 0.04 C ATOM 1281 O HIS A 86 -1.289 -5.017 5.498 1.00 0.06 O ATOM 1282 CB HIS A 86 1.218 -7.287 5.182 1.00 0.06 C ATOM 1283 CG HIS A 86 0.474 -7.768 6.396 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.429 -7.268 7.655 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.309 -8.901 6.409 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.367 -8.101 8.397 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.800 -9.076 7.621 1.00 0.16 N flip ATOM 0 H HIS A 86 2.621 -5.587 4.150 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.123 -6.401 3.763 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.270 -8.104 4.462 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.242 -7.054 5.474 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.492 -9.544 5.561 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.601 -7.979 9.444 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.413 -9.839 7.910 1.00 0.16 H new ATOM 1296 N ALA A 87 0.753 -4.454 6.271 1.00 0.03 N ATOM 1297 CA ALA A 87 0.271 -3.554 7.310 1.00 0.03 C ATOM 1298 C ALA A 87 -0.279 -2.292 6.692 1.00 0.03 C ATOM 1299 O ALA A 87 -1.107 -1.592 7.269 1.00 0.06 O ATOM 1300 CB ALA A 87 1.397 -3.202 8.268 1.00 0.04 C ATOM 0 H ALA A 87 1.770 -4.511 6.212 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.522 -4.059 7.862 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.022 -2.529 9.039 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.776 -4.112 8.734 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.202 -2.713 7.719 1.00 0.04 H new ATOM 1306 N VAL A 88 0.190 -2.023 5.505 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.194 -0.835 4.792 1.00 0.03 C ATOM 1308 C VAL A 88 -1.480 -1.069 4.045 1.00 0.03 C ATOM 1309 O VAL A 88 -2.371 -0.228 4.055 1.00 0.04 O ATOM 1310 CB VAL A 88 0.900 -0.420 3.809 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.404 0.661 2.878 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.148 0.026 4.548 1.00 0.03 C ATOM 0 H VAL A 88 0.848 -2.620 5.005 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.339 -0.034 5.517 1.00 0.03 H new ATOM 0 HB VAL A 88 1.161 -1.289 3.204 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.200 0.940 2.188 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.452 0.291 2.314 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.106 1.533 3.460 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.913 0.317 3.828 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.909 0.877 5.186 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.520 -0.794 5.162 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.580 -2.218 3.412 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.779 -2.558 2.682 1.00 0.04 C ATOM 1324 C ALA A 89 -3.976 -2.592 3.608 1.00 0.04 C ATOM 1325 O ALA A 89 -5.028 -2.080 3.259 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.629 -3.877 1.970 1.00 0.04 C ATOM 0 H ALA A 89 -0.849 -2.929 3.389 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.941 -1.785 1.930 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.548 -4.105 1.430 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.799 -3.818 1.266 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.432 -4.663 2.699 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.816 -3.156 4.806 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.923 -3.182 5.752 1.00 0.05 C ATOM 1334 C GLU A 90 -5.161 -1.782 6.293 1.00 0.05 C ATOM 1335 O GLU A 90 -6.271 -1.425 6.689 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.651 -4.163 6.887 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.314 -3.950 7.562 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.098 -4.895 8.719 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.244 -4.469 9.885 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.801 -6.078 8.470 1.00 0.30 O ATOM 0 H GLU A 90 -2.953 -3.589 5.135 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.820 -3.521 5.235 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.443 -4.074 7.631 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.694 -5.180 6.496 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.516 -4.085 6.832 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.250 -2.922 7.919 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.103 -0.985 6.290 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.201 0.412 6.634 1.00 0.05 C ATOM 1349 C HIS A 91 -5.006 1.159 5.580 1.00 0.05 C ATOM 1350 O HIS A 91 -5.592 2.204 5.852 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.809 1.026 6.790 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.834 2.517 6.845 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.239 3.236 7.948 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.532 3.419 5.897 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.184 4.524 7.672 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.755 4.665 6.432 1.00 0.09 N ATOM 0 H HIS A 91 -3.161 -1.293 6.049 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.719 0.500 7.589 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.348 0.642 7.700 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.182 0.709 5.957 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.179 3.205 4.899 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.445 5.327 8.346 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.612 5.553 5.950 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.026 0.623 4.375 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.788 1.221 3.302 1.00 0.06 C ATOM 1367 C LEU A 92 -7.267 0.946 3.493 1.00 0.08 C ATOM 1368 O LEU A 92 -8.098 1.670 2.973 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.274 0.740 1.942 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.181 1.628 1.334 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.236 2.147 2.407 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.395 0.872 0.289 1.00 0.09 C ATOM 0 H LEU A 92 -4.522 -0.226 4.117 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.654 2.302 3.326 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.885 -0.273 2.050 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.112 0.687 1.247 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.675 2.478 0.862 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.472 2.773 1.947 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.798 2.734 3.133 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.760 1.306 2.911 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.626 1.522 -0.128 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.926 0.001 0.746 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.066 0.547 -0.506 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.572 -0.054 4.314 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.959 -0.404 4.638 1.00 0.10 C ATOM 1386 C LEU A 93 -9.507 0.632 5.580 1.00 0.11 C ATOM 1387 O LEU A 93 -10.695 0.940 5.591 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.056 -1.766 5.318 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.912 -3.000 4.427 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.829 -2.812 3.385 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.591 -4.199 5.291 1.00 0.42 C ATOM 0 H LEU A 93 -6.876 -0.642 4.772 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.525 -0.442 3.707 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.288 -1.814 6.090 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.020 -1.824 5.823 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.853 -3.156 3.900 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.756 -3.709 2.771 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.076 -1.959 2.753 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.875 -2.632 3.880 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.487 -5.083 4.662 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.658 -4.022 5.826 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.396 -4.357 6.008 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.600 1.167 6.370 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.906 2.217 7.316 1.00 0.13 C ATOM 1405 C GLU A 94 -9.457 3.437 6.596 1.00 0.14 C ATOM 1406 O GLU A 94 -10.243 4.206 7.146 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.630 2.579 8.055 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.213 1.549 9.086 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.305 1.265 10.091 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.780 0.112 10.142 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.705 2.194 10.822 1.00 0.64 O ATOM 0 H GLU A 94 -7.621 0.882 6.373 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.663 1.871 8.020 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.824 2.704 7.332 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.767 3.541 8.549 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.939 0.623 8.580 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.324 1.902 9.609 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.034 3.592 5.355 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.423 4.714 4.534 1.00 0.14 C ATOM 1420 C GLN A 95 -10.766 4.438 3.859 1.00 0.15 C ATOM 1421 O GLN A 95 -11.497 5.352 3.482 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.342 4.907 3.481 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.941 4.654 4.008 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.457 5.731 4.948 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.797 6.903 4.809 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.680 5.323 5.929 1.00 0.13 N ATOM 0 H GLN A 95 -8.407 2.936 4.889 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.532 5.611 5.144 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.535 4.236 2.644 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.399 5.924 3.093 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.922 3.694 4.524 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.252 4.578 3.167 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.425 4.338 6.002 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.333 5.992 6.616 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.076 3.159 3.737 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.207 2.685 2.959 1.00 0.19 C ATOM 1437 C ILE A 96 -13.543 2.938 3.661 1.00 0.24 C ATOM 1438 O ILE A 96 -13.654 2.836 4.883 1.00 0.25 O ATOM 1439 CB ILE A 96 -11.988 1.190 2.675 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.639 1.030 2.014 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.059 0.586 1.800 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.569 1.609 0.619 1.00 0.19 C ATOM 0 H ILE A 96 -10.543 2.411 4.181 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.263 3.241 2.023 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.035 0.658 3.625 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.882 1.510 2.634 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.390 -0.030 1.970 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -12.844 -0.470 1.639 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.028 0.689 2.288 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.079 1.103 0.840 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.570 1.455 0.211 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.301 1.113 -0.018 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.785 2.677 0.657 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.563 3.295 2.870 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.878 3.726 3.361 1.00 0.33 C ATOM 1456 C PRO A 97 -16.790 2.583 3.827 1.00 0.35 C ATOM 1457 O PRO A 97 -17.573 2.040 3.046 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.475 4.396 2.131 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.909 3.619 1.004 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.502 3.320 1.401 1.00 0.28 C ATOM 0 HA PRO A 97 -15.782 4.357 4.245 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.564 4.354 2.140 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.197 5.448 2.073 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.474 2.702 0.835 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.943 4.190 0.076 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.164 2.366 0.996 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.812 4.082 1.040 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.681 2.223 5.099 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.620 1.281 5.702 1.00 0.39 C ATOM 1470 C GLY A 98 -17.334 -0.167 5.349 1.00 0.38 C ATOM 1471 O GLY A 98 -17.086 -0.992 6.232 1.00 0.42 O ATOM 0 H GLY A 98 -15.957 2.565 5.731 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.592 1.395 6.786 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.631 1.532 5.381 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.385 -0.468 4.057 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.065 -1.797 3.530 1.00 0.34 C ATOM 1477 C ILE A 99 -15.737 -2.298 4.077 1.00 0.37 C ATOM 1478 O ILE A 99 -15.570 -3.476 4.389 1.00 0.59 O ATOM 1479 CB ILE A 99 -16.937 -1.751 1.997 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -15.956 -0.651 1.631 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.284 -1.556 1.324 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.799 -0.370 0.161 1.00 0.29 C ATOM 0 H ILE A 99 -17.651 0.205 3.338 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.873 -2.463 3.833 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.560 -2.707 1.635 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -16.271 0.268 2.125 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -14.979 -0.913 2.037 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.150 -1.529 0.243 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.945 -2.382 1.587 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -18.725 -0.617 1.658 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.075 0.432 0.019 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.448 -1.269 -0.346 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.760 -0.070 -0.257 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.806 -1.374 4.186 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.462 -1.697 4.547 1.00 0.28 C ATOM 1496 C GLY A 100 -13.123 -1.195 5.934 1.00 0.56 C ATOM 1497 O GLY A 100 -13.638 -0.126 6.322 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.385 -1.892 6.663 1.00 1.31 O ATOM 0 H GLY A 100 -14.970 -0.380 4.025 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.323 -2.777 4.506 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.775 -1.260 3.823 1.00 0.28 H new TER 1502 GLY A 100