#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a4p s SER 2 N 0.00 -0.14 0.23 2.55 1.04 -1.26 -5.03 113.70 111.09 1a4p s SER 2 Ca 0.00 -0.57 -0.04 0.00 0.48 0.00 0.00 55.95 55.82 1a4p s SER 2 Cb 0.00 0.50 0.24 0.00 0.10 0.00 0.00 66.02 66.86 1a4p s SER 2 CO 0.00 -0.94 1.69 1.56 0.98 0.00 0.00 173.24 176.53 1a4p h GLN 3 N 2.37 0.81 -0.38 4.02 4.20 -2.05 -1.43 115.11 122.65 1a4p h GLN 3 Ca -0.31 -0.27 -0.15 0.00 0.06 0.00 0.00 58.65 57.98 1a4p h GLN 3 Cb 1.25 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.95 1a4p h GLN 3 CO 0.44 0.88 -0.37 0.52 -0.67 0.00 0.00 178.83 179.63 1a4p h MET 4 N 0.73 0.90 -0.34 1.46 2.86 -1.99 -1.96 114.93 116.59 1a4p h MET 4 Ca 0.12 -0.46 -0.08 0.00 -2.06 0.00 0.00 59.70 57.23 1a4p h MET 4 Cb 0.59 0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.25 1a4p h MET 4 CO 0.04 1.11 -0.08 0.93 1.06 0.00 0.00 176.91 179.97 1a4p h GLU 5 N 0.74 0.66 -0.49 1.72 5.08 -1.94 -1.43 114.58 118.92 1a4p h GLU 5 Ca 0.06 -0.25 0.02 0.00 -1.00 0.00 0.00 59.36 58.20 1a4p h GLU 5 Cb 0.95 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 30.13 1a4p h GLU 5 CO 0.09 0.82 0.29 1.25 -1.00 0.00 0.00 179.01 180.46 1a4p h HIS 6 N 0.45 0.54 -0.32 4.33 2.76 -1.23 -0.97 115.15 120.70 1a4p h HIS 6 Ca 0.09 0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.20 1a4p h HIS 6 Cb 0.58 -0.17 -0.02 0.00 1.55 0.00 0.00 27.41 29.35 1a4p h HIS 6 CO 0.05 0.31 -0.10 0.00 -1.30 0.00 0.00 177.93 176.89 1a4p h ALA 7 N 1.22 1.23 -0.49 5.26 0.00 -1.21 -1.22 119.26 124.04 1a4p h ALA 7 Ca 0.20 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1a4p h ALA 7 Cb 0.02 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1a4p h ALA 7 CO -0.09 0.50 0.10 0.52 0.00 0.00 0.00 179.25 180.28 1a4p h MET 8 N 0.50 0.80 -0.52 0.00 2.07 -0.61 -2.70 114.93 114.48 1a4p h MET 8 Ca 0.10 -0.21 -0.06 0.00 -2.07 0.00 0.00 59.70 57.46 1a4p h MET 8 Cb 0.48 -0.10 -0.02 0.00 -1.87 0.00 0.00 31.60 30.08 1a4p h MET 8 CO 0.03 0.79 0.09 0.93 1.07 0.00 0.00 176.91 179.82 1a4p h GLU 9 N 0.68 0.82 -0.68 1.72 5.08 -0.79 -1.99 114.58 119.41 1a4p h GLU 9 Ca 0.15 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 58.32 1a4p h GLU 9 Cb 0.37 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 1a4p h GLU 9 CO 0.01 0.76 0.37 0.00 -1.00 0.00 0.00 179.01 179.15 1a4p h THR 10 N 0.78 1.21 -0.37 1.13 1.03 -0.92 0.40 112.91 116.17 1a4p h THR 10 Ca 0.17 -0.52 -0.16 0.00 -0.01 0.00 0.00 66.41 65.89 1a4p h THR 10 Cb 0.34 0.29 -0.01 0.00 -1.07 0.00 0.00 68.15 67.71 1a4p h THR 10 CO 0.01 0.23 -0.39 0.24 -0.01 0.00 0.00 175.52 175.59 1a4p h MET 11 N 0.95 0.90 0.23 0.00 2.86 -1.23 -0.49 114.93 118.16 1a4p h MET 11 Ca 0.24 -0.48 -0.01 0.00 -2.06 0.00 0.00 59.70 57.39 1a4p h MET 11 Cb 0.03 0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.71 1a4p h MET 11 CO -0.04 1.13 -0.11 1.98 1.06 0.00 0.00 176.91 180.93 1a4p h MET 12 N 0.74 -0.30 -0.67 1.72 -1.53 -0.53 -1.92 114.93 112.43 1a4p h MET 12 Ca 0.06 0.02 0.04 0.00 -3.44 0.00 0.00 59.70 56.38 1a4p h MET 12 Cb 0.98 0.07 -0.04 0.00 -0.55 0.00 0.00 31.60 32.06 1a4p h MET 12 CO 0.09 -0.09 0.44 0.74 0.14 0.00 0.00 176.91 178.24 1a4p h PHE 13 N -0.47 0.76 -0.21 1.39 0.04 -0.20 -2.61 116.94 115.64 1a4p h PHE 13 Ca -0.03 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.73 1a4p h PHE 13 Cb 0.36 -0.25 -0.01 0.00 2.20 0.00 0.00 35.95 38.24 1a4p h PHE 13 CO -0.02 0.44 0.02 1.15 -0.60 0.00 0.00 178.31 179.30 1a4p h THR 14 N 0.78 1.24 -0.35 -1.55 2.02 -0.95 -1.72 112.91 112.38 1a4p h THR 14 Ca 0.27 -0.81 0.04 0.00 0.77 0.00 0.00 66.41 66.68 1a4p h THR 14 Cb 0.10 1.37 -0.04 0.00 -1.74 0.00 0.00 68.15 67.84 1a4p h THR 14 CO -0.08 0.25 0.13 0.15 0.37 0.00 0.00 175.52 176.34 1a4p h PHE 15 N 0.13 0.23 0.00 3.16 3.57 -0.97 -2.91 116.94 120.16 1a4p h PHE 15 Ca 0.06 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.49 1a4p h PHE 15 Cb 0.35 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.03 1a4p h PHE 15 CO 0.03 0.10 -0.42 0.45 -2.23 0.00 0.00 178.31 176.24 1a4p h HIS 16 N 0.28 0.00 -0.39 0.41 3.86 -1.43 -0.50 115.15 117.38 1a4p h HIS 16 Ca 0.16 0.00 0.01 0.00 -1.16 0.00 0.00 60.37 59.38 1a4p h HIS 16 Cb 0.12 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.57 1a4p h HIS 16 CO -0.13 0.42 0.24 -0.22 0.86 0.00 0.00 177.93 179.09 1a4p h LYS 17 N 0.00 0.47 0.00 2.45 3.64 -1.12 0.20 116.57 122.21 1a4p h LYS 17 Ca -0.00 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.18 1a4p h LYS 17 Cb 0.78 -0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 32.47 1a4p h LYS 17 CO 0.05 0.31 -1.11 0.74 -2.27 0.00 0.00 179.45 177.18 1a4p h PHE 18 N 0.49 0.00 -0.13 1.91 0.04 -1.40 -3.34 116.94 114.50 1a4p h PHE 18 Ca 0.15 0.00 -0.15 0.00 2.80 0.00 0.00 57.97 60.77 1a4p h PHE 18 Cb -0.02 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.14 1a4p h PHE 18 CO -0.06 0.64 -0.49 0.00 -0.60 0.00 0.00 178.31 177.80 1a4p h ALA 19 N 1.36 0.24 -0.84 2.45 0.00 -0.94 -3.47 119.26 118.07 1a4p h ALA 19 Ca -0.11 -0.49 0.03 0.00 0.00 0.00 0.00 54.91 54.34 1a4p h ALA 19 Cb 1.58 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.34 1a4p h ALA 19 CO 0.06 0.41 -0.04 0.41 0.00 0.00 0.00 179.25 180.09 1a4p n GLY 20 N 0.62 -1.77 0.32 0.00 0.00 0.68 -4.00 105.19 101.04 1a4p n GLY 20 Ca -0.07 -1.30 0.18 0.00 0.00 0.00 0.00 46.02 44.83 1a4p n GLY 20 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1a4p h ASP 21 N -0.11 0.32 -0.09 1.61 3.32 -1.96 0.29 116.42 119.81 1a4p h ASP 21 Ca 0.00 0.18 0.03 0.00 0.02 0.00 0.00 57.03 57.26 1a4p h ASP 21 Cb 0.11 0.17 -0.00 0.00 0.22 0.00 0.00 39.33 39.83 1a4p h ASP 21 CO 0.00 -0.10 0.34 0.07 -1.72 0.00 0.00 179.24 177.83 1a4p h LYS 22 N 0.32 0.00 -0.63 3.56 2.10 -1.98 -3.45 116.57 116.49 1a4p h LYS 22 Ca 0.64 0.00 -0.26 0.00 -2.00 0.00 0.00 60.65 59.03 1a4p h LYS 22 Cb 1.35 0.00 -0.10 0.00 -0.90 0.00 0.00 32.23 32.58 1a4p h LYS 22 CO -0.60 0.00 -0.24 0.41 -2.00 0.00 0.00 179.45 177.02 1a4p n GLY 23 N -1.28 1.30 3.33 0.07 0.00 0.09 -4.98 105.19 103.72 1a4p n GLY 23 Ca -0.00 -0.44 -0.10 0.00 0.00 0.00 0.00 46.02 45.48 1a4p n GLY 23 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1a4p s TYR 24 N -2.47 0.03 -0.11 1.61 -0.85 -1.26 -4.81 117.35 109.48 1a4p s TYR 24 Ca 0.00 -0.39 -0.01 0.00 -0.52 0.00 0.00 57.07 56.15 1a4p s TYR 24 Cb 0.00 0.13 -0.02 0.00 0.38 0.00 0.00 41.96 42.45 1a4p s TYR 24 CO 0.00 -0.70 -0.09 -0.51 -1.52 0.00 0.00 175.55 172.73 1a4p s LEU 25 N -2.86 3.00 0.58 -3.49 1.43 -0.35 -4.44 118.68 112.54 1a4p s LEU 25 Ca 0.07 -0.18 0.04 0.00 -1.03 0.00 0.00 54.13 53.03 1a4p s LEU 25 Cb 0.02 -1.68 0.07 0.00 0.03 0.00 0.00 46.19 44.63 1a4p s LEU 25 CO -0.08 0.23 0.80 0.42 0.23 0.00 0.00 176.35 177.96 1a4p s THR 26 N -0.05 2.47 0.40 5.49 -4.23 -1.26 0.13 115.64 118.59 1a4p s THR 26 Ca -0.01 -0.77 0.14 0.00 -1.18 0.00 0.00 61.69 59.87 1a4p s THR 26 Cb -0.14 -2.70 0.35 0.00 1.34 0.00 0.00 72.50 71.36 1a4p s THR 26 CO 0.03 0.00 1.89 0.50 -0.54 0.00 0.00 174.62 176.50 1a4p h LYS 27 N 0.02 0.48 0.00 3.99 3.64 -1.99 -0.62 116.57 122.09 1a4p h LYS 27 Ca -0.38 -0.03 -0.17 0.00 -1.27 0.00 0.00 60.65 58.81 1a4p h LYS 27 Cb 1.28 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.97 1a4p h LYS 27 CO 0.45 0.32 -0.80 0.93 -2.27 0.00 0.00 179.45 178.08 1a4p h GLU 28 N 0.50 0.00 -0.31 1.90 4.39 -1.96 -1.00 114.58 118.09 1a4p h GLU 28 Ca 0.42 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.95 1a4p h GLU 28 Cb 0.90 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.54 1a4p h GLU 28 CO -0.16 0.80 -0.48 -0.44 -1.16 0.00 0.00 179.01 177.58 1a4p h ASP 29 N 0.00 0.91 0.19 1.42 3.32 -1.50 -2.08 116.42 118.69 1a4p h ASP 29 Ca -0.01 -0.45 -0.01 0.00 0.02 0.00 0.00 57.03 56.58 1a4p h ASP 29 Cb 1.47 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 40.76 1a4p h ASP 29 CO 0.10 1.23 -0.09 0.25 -1.72 0.00 0.00 179.24 179.02 1a4p h LEU 30 N 0.66 -0.22 -0.24 1.55 5.85 -1.23 -0.97 115.31 120.71 1a4p h LEU 30 Ca 0.03 -0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.76 1a4p h LEU 30 Cb 1.06 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 42.12 1a4p h LEU 30 CO 0.11 -0.11 0.02 -0.09 -0.34 0.00 0.00 178.44 178.02 1a4p h ARG 31 N -0.31 0.09 -0.33 1.25 2.43 -1.17 -1.94 114.38 114.40 1a4p h ARG 31 Ca -0.03 -0.01 -0.07 0.00 -0.81 0.00 0.00 59.98 59.06 1a4p h ARG 31 Cb 0.24 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.75 1a4p h ARG 31 CO 0.04 0.06 -0.10 0.28 -1.51 0.00 0.00 179.97 178.74 1a4p h VAL 32 N 0.09 1.23 -0.10 0.20 2.07 -1.24 -0.74 116.25 117.76 1a4p h VAL 32 Ca 0.11 -1.03 0.02 0.00 0.82 0.00 0.00 66.70 66.63 1a4p h VAL 32 Cb 0.13 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 1a4p h VAL 32 CO -0.17 0.34 -0.03 0.25 0.02 0.00 0.00 177.57 177.98 1a4p h LEU 33 N 0.52 -0.10 -0.37 2.57 6.46 -0.55 -1.48 115.31 122.36 1a4p h LEU 33 Ca 0.10 0.03 -0.03 0.00 -0.12 0.00 0.00 57.88 57.86 1a4p h LEU 33 Cb 0.49 0.06 -0.02 0.00 -0.73 0.00 0.00 40.66 40.47 1a4p h LEU 33 CO 0.03 -0.03 0.12 0.24 -0.62 0.00 0.00 178.44 178.17 1a4p h MET 34 N -0.00 0.58 -0.94 1.25 2.86 -1.11 0.42 114.93 117.99 1a4p h MET 34 Ca 0.05 -0.12 0.03 0.00 -2.06 0.00 0.00 59.70 57.60 1a4p h MET 34 Cb 0.08 -0.08 -0.05 0.00 0.06 0.00 0.00 31.60 31.60 1a4p h MET 34 CO -0.11 0.59 0.61 0.93 1.06 0.00 0.00 176.91 180.00 1a4p h GLU 35 N 0.46 1.17 0.04 1.72 5.08 -1.01 -0.09 114.58 121.94 1a4p h GLU 35 Ca 0.12 -0.07 -0.29 0.00 -1.00 0.00 0.00 59.36 58.12 1a4p h GLU 35 Cb 0.25 -0.26 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 1a4p h GLU 35 CO -0.00 0.77 -1.57 0.87 -1.00 0.00 0.00 179.01 178.08 1a4p h LYS 36 N 1.20 0.09 0.00 2.33 6.56 -1.02 -3.30 116.57 122.43 1a4p h LYS 36 Ca 0.37 -0.15 -0.23 0.00 -1.06 0.00 0.00 60.65 59.58 1a4p h LYS 36 Cb -0.03 0.05 -0.04 0.00 -0.57 0.00 0.00 32.23 31.65 1a4p h LYS 36 CO -0.11 0.80 -1.71 0.39 -2.06 0.00 0.00 179.45 176.77 1a4p n GLU 37 N -3.24 0.64 -3.03 3.15 -0.58 0.14 -4.50 120.64 113.23 1a4p n GLU 37 Ca -0.15 0.18 -0.25 0.00 -0.42 0.00 0.00 57.16 56.52 1a4p n GLU 37 Cb 1.03 -1.74 -0.04 0.00 -0.57 0.00 0.00 31.44 30.12 1a4p n GLU 37 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 1a4p n PHE 38 N -2.87 3.04 -1.65 -0.32 3.72 -0.06 -5.03 117.46 114.28 1a4p n PHE 38 Ca -0.16 -3.96 -0.51 0.00 -0.05 0.00 0.00 57.45 52.78 1a4p n PHE 38 Cb 0.94 -0.47 -0.06 0.00 -0.94 0.00 0.00 39.48 38.95 1a4p n PHE 38 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36 1a4p n PRO 39 N -0.05 1.57 0.00 -1.08 -0.04 -1.23 -1.01 135.00 133.16 1a4p n PRO 39 Ca 0.29 0.57 0.00 0.00 -0.04 0.00 0.00 63.50 64.32 1a4p n PRO 39 Cb 0.46 -2.29 0.00 0.00 -0.04 0.00 0.00 33.50 31.63 1a4p n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1a4p n GLY 40 N 3.40 2.27 0.21 0.55 0.00 -1.26 -4.93 105.19 105.43 1a4p n GLY 40 Ca 0.20 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.10 1a4p n GLY 40 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1a4p h PHE 41 N 0.00 -0.44 0.03 1.61 3.57 -1.38 -1.92 116.94 118.41 1a4p h PHE 41 Ca 0.00 0.01 -0.26 0.00 3.53 0.00 0.00 57.97 61.24 1a4p h PHE 41 Cb 0.00 0.18 0.02 0.00 2.79 0.00 0.00 35.95 38.94 1a4p h PHE 41 CO 0.00 -0.25 -1.06 -0.07 -2.23 0.00 0.00 178.31 174.70 1a4p h LEU 42 N -0.32 0.81 -1.06 0.59 3.38 -1.89 -3.35 115.31 113.47 1a4p h LEU 42 Ca 0.03 -0.67 0.05 0.00 0.09 0.00 0.00 57.88 57.38 1a4p h LEU 42 Cb 0.35 -0.25 -0.06 0.00 0.09 0.00 0.00 40.66 40.79 1a4p h LEU 42 CO -0.10 1.47 0.63 -0.33 0.09 0.00 0.00 178.44 180.20 1a4p h GLU 43 N 0.33 1.13 -0.01 1.13 3.07 -1.91 -2.24 114.58 116.08 1a4p h GLU 43 Ca -0.13 -0.07 0.00 0.00 -0.50 0.00 0.00 59.36 58.66 1a4p h GLU 43 Cb 1.72 -0.26 0.00 0.00 -0.84 0.00 0.00 28.75 29.37 1a4p h GLU 43 CO 0.20 0.75 0.00 0.09 -1.40 0.00 0.00 179.01 178.65 1a4p n ASN 44 N -4.47 0.83 -4.78 1.42 3.02 -0.73 -4.90 115.26 105.66 1a4p n ASN 44 Ca 0.14 -1.30 -0.32 0.00 -0.03 0.00 0.00 54.58 53.07 1a4p n ASN 44 Cb 0.14 -0.00 0.06 0.00 -0.61 0.00 0.00 39.78 39.37 1a4p n ASN 44 CO 0.00 0.00 0.00 -1.58 -2.62 0.00 0.00 177.26 173.06 1a4p s GLN 45 N -1.99 2.65 0.12 3.52 0.74 -0.84 -4.93 119.66 118.92 1a4p s GLN 45 Ca 0.42 1.22 -0.13 0.00 0.05 0.00 0.00 55.36 56.91 1a4p s GLN 45 Cb 0.21 -1.94 -0.05 0.00 1.10 0.00 0.00 33.01 32.33 1a4p s GLN 45 CO 0.34 -1.34 1.48 -0.22 -0.55 0.00 0.00 175.29 174.99 1a4p h LYS 46 N -0.50 0.80 -5.58 1.67 1.63 -1.90 -3.41 116.57 109.28 1a4p h LYS 46 Ca -0.45 -0.38 -0.62 0.00 -0.85 0.00 0.00 60.65 58.36 1a4p h LYS 46 Cb 1.23 -0.01 -0.12 0.00 -0.60 0.00 0.00 32.23 32.74 1a4p h LYS 46 CO 0.54 1.01 0.22 0.34 -3.45 0.00 0.00 179.45 178.11 1a4p s ASP 47 N -6.57 6.54 0.19 4.20 -1.08 -1.26 -4.93 116.67 113.75 1a4p s ASP 47 Ca -0.12 0.46 0.24 0.00 -0.52 0.00 0.00 52.55 52.61 1a4p s ASP 47 Cb 0.10 -2.35 0.91 0.00 -1.46 0.00 0.00 42.92 40.11 1a4p s ASP 47 CO 0.84 -0.54 1.73 -0.81 0.52 0.00 0.00 175.17 176.92 1a4p n PRO 48 N 6.00 0.18 -0.81 4.34 -0.04 -1.26 -2.52 135.00 140.90 1a4p n PRO 48 Ca 0.00 0.28 0.02 0.00 -0.04 0.00 0.00 63.50 63.77 1a4p n PRO 48 Cb 0.49 -1.77 0.32 0.00 -0.04 0.00 0.00 33.50 32.49 1a4p n PRO 48 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1a4p n LEU 49 N -2.10 5.23 -0.25 1.53 4.77 -1.26 -4.61 117.00 120.30 1a4p n LEU 49 Ca 0.04 -3.12 0.06 0.00 -0.03 0.00 0.00 56.01 52.97 1a4p n LEU 49 Cb 0.31 -0.66 0.31 0.00 -2.33 0.00 0.00 43.42 41.04 1a4p n LEU 49 CO 0.24 0.75 1.23 0.00 -1.33 0.00 0.00 177.39 178.28 1a4p h ALA 50 N 2.73 1.64 -0.47 -1.18 0.00 -1.87 -1.07 119.26 119.04 1a4p h ALA 50 Ca 0.10 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.10 1a4p h ALA 50 Cb 1.93 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 19.48 1a4p h ALA 50 CO 0.49 0.21 0.32 -0.24 0.00 0.00 0.00 179.25 180.03 1a4p h VAL 51 N 0.87 0.85 -0.61 0.00 3.04 -1.87 -0.18 116.25 118.35 1a4p h VAL 51 Ca 0.37 -0.06 -0.08 0.00 -1.01 0.00 0.00 66.70 65.93 1a4p h VAL 51 Cb 0.32 0.66 -0.02 0.00 -2.01 0.00 0.00 31.29 30.24 1a4p h VAL 51 CO -0.14 0.03 0.07 0.44 -1.01 0.00 0.00 177.57 176.96 1a4p h ASP 52 N 0.17 0.97 -0.13 3.17 3.32 -1.56 0.15 116.42 122.52 1a4p h ASP 52 Ca 0.22 -0.23 -0.15 0.00 0.02 0.00 0.00 57.03 56.88 1a4p h ASP 52 Cb 0.64 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 1a4p h ASP 52 CO -0.03 0.99 -0.46 0.50 -1.72 0.00 0.00 179.24 178.51 1a4p h LYS 53 N 0.95 0.68 -0.44 3.56 3.11 -1.07 -2.09 116.57 121.27 1a4p h LYS 53 Ca 0.19 -0.39 -0.06 0.00 -2.81 0.00 0.00 60.65 57.58 1a4p h LYS 53 Cb 0.45 0.03 -0.02 0.00 -1.00 0.00 0.00 32.23 31.69 1a4p h LYS 53 CO 0.02 1.00 0.05 0.82 -2.81 0.00 0.00 179.45 178.53 1a4p h ILE 54 N 0.55 1.25 -0.96 2.00 2.04 -0.75 -2.51 117.51 119.13 1a4p h ILE 54 Ca 0.03 -0.93 0.04 0.00 1.00 0.00 0.00 64.86 65.00 1a4p h ILE 54 Cb 1.01 1.00 -0.06 0.00 -0.74 0.00 0.00 36.82 38.03 1a4p h ILE 54 CO 0.10 0.32 0.63 -0.03 0.00 0.00 0.00 178.15 179.17 1a4p h MET 55 N 0.60 1.17 -0.57 2.37 4.05 -0.64 -1.79 114.93 120.13 1a4p h MET 55 Ca 0.13 -0.07 0.01 0.00 -0.28 0.00 0.00 59.70 59.49 1a4p h MET 55 Cb 0.41 -0.26 -0.03 0.00 -0.80 0.00 0.00 31.60 30.92 1a4p h MET 55 CO 0.01 0.78 0.37 -0.22 0.23 0.00 0.00 176.91 178.08 1a4p h LYS 56 N 1.21 0.73 0.00 0.39 3.64 -1.16 0.18 116.57 121.55 1a4p h LYS 56 Ca 0.39 -0.04 -0.15 0.00 -1.27 0.00 0.00 60.65 59.58 1a4p h LYS 56 Cb 0.01 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 31.65 1a4p h LYS 56 CO -0.13 0.48 -0.69 -0.44 -2.27 0.00 0.00 179.45 176.40 1a4p h ASP 57 N 0.75 0.00 1.01 4.20 3.32 -1.09 -3.31 116.42 121.30 1a4p h ASP 57 Ca 0.21 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.26 1a4p h ASP 57 Cb -0.07 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.48 1a4p h ASP 57 CO -0.06 0.69 -0.80 -0.07 -1.72 0.00 0.00 179.24 177.29 1a4p h LEU 58 N 0.00 0.00 -7.45 1.55 3.38 -0.84 -3.41 115.31 108.54 1a4p h LEU 58 Ca -0.01 -0.08 -0.74 0.00 0.09 0.00 0.00 57.88 57.14 1a4p h LEU 58 Cb 1.27 0.00 -0.32 0.00 0.09 0.00 0.00 40.66 41.70 1a4p h LEU 58 CO 0.09 0.04 0.07 -0.62 0.09 0.00 0.00 178.44 178.11 1a4p s ASP 59 N -4.99 6.41 0.18 -0.43 2.15 0.57 -4.85 116.67 115.71 1a4p s ASP 59 Ca 0.02 -3.56 -0.13 0.00 0.43 0.00 0.00 52.55 49.32 1a4p s ASP 59 Cb 0.11 -2.02 0.15 0.00 -0.30 0.00 0.00 42.92 40.86 1a4p s ASP 59 CO 0.76 -0.25 1.78 0.06 -0.17 0.00 0.00 175.17 177.35 1a4p h GLN 60 N 6.40 0.47 0.00 4.34 -0.00 -1.82 -2.15 115.11 122.35 1a4p h GLN 60 Ca 0.15 -0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.77 1a4p h GLN 60 Cb 0.86 -0.11 0.00 0.00 -0.00 0.00 0.00 27.48 28.23 1a4p h GLN 60 CO 0.89 0.31 0.00 0.00 -0.00 0.00 0.00 178.83 180.03 1a4p n ARG 62 N -1.33 -5.30 -0.05 0.00 1.74 -0.81 -4.86 116.66 106.05 1a4p n ARG 62 Ca 0.10 0.66 0.02 0.00 -0.77 0.00 0.00 57.85 57.85 1a4p n ARG 62 Cb 0.19 -5.32 0.05 0.00 -1.02 0.00 0.00 32.46 26.36 1a4p n ARG 62 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 1a4p n ASP 63 N -3.05 2.28 -1.49 0.55 5.68 -1.26 -4.98 116.55 114.28 1a4p n ASP 63 Ca -0.26 -1.98 -0.15 0.00 -0.50 0.00 0.00 54.79 51.89 1a4p n ASP 63 Cb 0.66 -0.07 -0.04 0.00 -1.14 0.00 0.00 41.12 40.53 1a4p n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1a4p n GLY 64 N -0.17 0.61 3.16 6.12 0.00 -1.26 -5.00 105.19 108.65 1a4p n GLY 64 Ca 0.04 -0.26 -0.28 0.00 0.00 0.00 0.00 46.02 45.52 1a4p n GLY 64 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a4p s LYS 65 N -4.08 2.01 -0.26 1.61 1.02 -1.26 -4.33 119.74 114.46 1a4p s LYS 65 Ca 0.00 -0.68 -0.04 0.00 0.02 0.00 0.00 55.97 55.27 1a4p s LYS 65 Cb 0.00 -1.72 0.01 0.00 -0.52 0.00 0.00 37.83 35.60 1a4p s LYS 65 CO 0.00 0.26 -0.01 0.08 -0.92 0.00 0.00 175.35 174.77 1a4p s VAL 66 N 0.03 3.37 0.68 3.17 1.01 0.34 -4.76 120.40 124.24 1a4p s VAL 66 Ca -0.05 -0.78 -0.04 0.00 0.00 0.00 0.00 61.98 61.11 1a4p s VAL 66 Cb -0.12 -2.68 0.08 0.00 0.00 0.00 0.00 36.38 33.65 1a4p s VAL 66 CO 0.03 0.21 0.95 -0.83 0.00 0.00 0.00 175.10 175.46 1a4p s GLY 67 N 1.42 1.75 0.16 4.51 0.00 -1.26 -1.21 107.32 112.69 1a4p s GLY 67 Ca 0.02 -1.24 -0.22 0.00 0.00 0.00 0.00 44.72 43.29 1a4p s GLY 67 CO -0.02 -0.81 1.63 -2.75 0.00 0.00 0.00 173.10 171.15 1a4p h PHE 68 N -0.44 -0.63 -0.43 1.90 3.57 -1.99 -1.88 116.94 117.04 1a4p h PHE 68 Ca -0.42 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.19 1a4p h PHE 68 Cb 1.29 0.32 -0.06 0.00 2.79 0.00 0.00 35.95 40.29 1a4p h PHE 68 CO 0.14 -0.31 0.07 0.37 -2.23 0.00 0.00 178.31 176.34 1a4p h GLN 69 N -0.22 0.19 -0.73 1.11 4.15 -1.99 -0.15 115.11 117.47 1a4p h GLN 69 Ca 0.15 -0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.54 1a4p h GLN 69 Cb 0.46 -0.04 -0.03 0.00 0.21 0.00 0.00 27.48 28.07 1a4p h GLN 69 CO -0.42 0.13 0.36 0.77 -1.93 0.00 0.00 178.83 177.74 1a4p h SER 70 N 0.20 0.95 -0.50 -0.69 0.02 -1.82 -2.39 113.55 109.31 1a4p h SER 70 Ca 0.21 -0.13 0.05 0.00 -0.84 0.00 0.00 61.79 61.08 1a4p h SER 70 Cb 0.27 -0.24 -0.05 0.00 0.14 0.00 0.00 62.40 62.52 1a4p h SER 70 CO -0.29 0.80 0.24 0.15 -1.14 0.00 0.00 176.83 176.60 1a4p h PHE 71 N 1.02 0.45 -0.76 3.45 3.57 -0.51 -2.10 116.94 122.06 1a4p h PHE 71 Ca 0.25 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.86 1a4p h PHE 71 Cb 0.10 -0.13 -0.07 0.00 2.79 0.00 0.00 35.95 38.65 1a4p h PHE 71 CO 0.01 0.21 0.42 0.35 -2.23 0.00 0.00 178.31 177.07 1a4p h PHE 72 N 0.48 0.77 0.00 0.41 3.57 -0.64 -0.66 116.94 120.85 1a4p h PHE 72 Ca 0.22 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.73 1a4p h PHE 72 Cb 0.15 -0.23 -0.00 0.00 2.79 0.00 0.00 35.95 38.65 1a4p h PHE 72 CO -0.11 0.32 -0.12 0.66 -2.23 0.00 0.00 178.31 176.83 1a4p h SER 73 N 0.73 0.00 -0.12 0.41 4.64 -0.89 -0.09 113.55 118.23 1a4p h SER 73 Ca 0.36 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.59 1a4p h SER 73 Cb 0.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.41 1a4p h SER 73 CO -0.24 0.12 -0.28 0.25 -0.87 0.00 0.00 176.83 175.82 1a4p h LEU 74 N 0.00 0.46 -0.96 5.97 5.85 -1.01 -2.32 115.31 123.30 1a4p h LEU 74 Ca -0.00 -0.57 -0.05 0.00 0.84 0.00 0.00 57.88 58.10 1a4p h LEU 74 Cb 0.26 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 1a4p h LEU 74 CO 0.02 0.95 0.20 0.40 -0.34 0.00 0.00 178.44 179.66 1a4p h ILE 75 N -0.01 1.24 0.05 4.05 1.08 -1.04 -2.33 117.51 120.55 1a4p h ILE 75 Ca -0.00 -0.81 -0.00 0.00 -0.39 0.00 0.00 64.86 63.66 1a4p h ILE 75 Cb 0.88 0.54 0.00 0.00 -3.07 0.00 0.00 36.82 35.18 1a4p h ILE 75 CO 0.06 0.31 -0.03 0.00 -0.69 0.00 0.00 178.15 177.81 1a4p h ALA 76 N 1.29 -0.07 -0.78 1.87 0.00 -1.03 -0.46 119.26 120.08 1a4p h ALA 76 Ca 0.21 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1a4p h ALA 76 Cb 0.26 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.03 1a4p h ALA 76 CO -0.01 -0.50 0.49 0.78 0.00 0.00 0.00 179.25 180.01 1a4p h GLY 77 N -0.14 1.15 0.94 0.00 0.00 -1.11 -0.44 103.07 103.46 1a4p h GLY 77 Ca -0.01 -0.36 -0.10 0.00 0.00 0.00 0.00 47.33 46.86 1a4p h GLY 77 CO 0.01 0.29 -0.21 1.41 0.00 0.00 0.00 176.54 178.04 1a4p h LEU 78 N 0.93 0.71 -0.47 3.11 3.38 -1.25 -2.30 115.31 119.41 1a4p h LEU 78 Ca 0.32 -0.44 -0.08 0.00 0.09 0.00 0.00 57.88 57.78 1a4p h LEU 78 Cb 0.07 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 1a4p h LEU 78 CO -0.13 0.99 -0.03 0.74 0.09 0.00 0.00 178.44 180.10 1a4p h THR 79 N 0.43 1.27 -0.09 0.22 2.02 -0.83 -1.02 112.91 114.90 1a4p h THR 79 Ca 0.06 -1.11 -0.01 0.00 0.77 0.00 0.00 66.41 66.12 1a4p h THR 79 Cb 0.75 1.04 -0.00 0.00 -1.74 0.00 0.00 68.15 68.20 1a4p h THR 79 CO 0.06 0.38 0.03 0.40 0.37 0.00 0.00 175.52 176.76 1a4p h ILE 80 N 0.70 1.17 -0.47 3.11 2.04 -1.12 0.59 117.51 123.53 1a4p h ILE 80 Ca 0.13 -0.52 0.03 0.00 1.00 0.00 0.00 64.86 65.50 1a4p h ILE 80 Cb 0.55 1.35 -0.04 0.00 -0.74 0.00 0.00 36.82 37.94 1a4p h ILE 80 CO 0.03 0.15 0.26 0.00 0.00 0.00 0.00 178.15 178.59 1a4p h ALA 81 N 0.84 0.60 -0.39 1.87 0.00 -1.37 0.10 119.26 120.91 1a4p h ALA 81 Ca 0.03 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 1a4p h ALA 81 Cb 0.21 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1a4p h ALA 81 CO -0.00 -0.07 0.04 0.00 0.00 0.00 0.00 179.25 179.22 1a4p h ASN 83 N 0.58 0.43 -0.77 0.00 -0.73 0.56 -2.06 115.58 113.58 1a4p h ASN 83 Ca 0.13 -0.38 0.04 0.00 1.87 0.00 0.00 56.30 57.95 1a4p h ASN 83 Cb 0.31 -0.12 -0.05 0.00 0.27 0.00 0.00 38.32 38.74 1a4p h ASN 83 CO 0.01 0.71 0.48 0.44 -0.37 0.00 0.00 177.43 178.70 1a4p h ASP 84 N 0.14 0.79 -0.15 1.15 3.32 -0.56 -1.69 116.42 119.41 1a4p h ASP 84 Ca 0.05 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.09 1a4p h ASP 84 Cb 0.54 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.91 1a4p h ASP 84 CO 0.02 0.53 0.05 0.22 -1.72 0.00 0.00 179.24 178.35 1a4p h TYR 85 N 0.93 0.24 -0.81 4.55 3.20 -1.32 -2.17 116.97 121.59 1a4p h TYR 85 Ca 0.31 -0.02 -0.00 0.00 3.14 0.00 0.00 58.73 62.16 1a4p h TYR 85 Cb 0.05 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 38.21 1a4p h TYR 85 CO -0.04 0.33 0.50 0.35 -1.64 0.00 0.00 178.16 177.67 1a4p h PHE 86 N 0.08 1.05 0.03 -3.82 3.57 -0.98 -1.42 116.94 115.44 1a4p h PHE 86 Ca 0.05 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.56 1a4p h PHE 86 Cb 0.20 -0.35 0.00 0.00 2.79 0.00 0.00 35.95 38.59 1a4p h PHE 86 CO -0.01 0.69 -0.01 0.28 -2.23 0.00 0.00 178.31 177.03 1a4p h VAL 87 N 1.11 1.24 -0.56 1.41 2.07 -1.24 1.03 116.25 121.30 1a4p h VAL 87 Ca 0.29 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 66.96 1a4p h VAL 87 Cb -0.07 1.81 -0.03 0.00 -1.52 0.00 0.00 31.29 31.48 1a4p h VAL 87 CO -0.06 0.22 0.37 0.58 0.02 0.00 0.00 177.57 178.70 1a4p h VAL 88 N -0.41 1.15 0.00 2.57 2.07 -1.30 -3.32 116.25 117.01 1a4p h VAL 88 Ca -0.00 -0.27 -0.06 0.00 0.82 0.00 0.00 66.70 67.19 1a4p h VAL 88 Cb 0.39 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 1a4p h VAL 88 CO 0.01 0.14 -1.55 1.41 0.02 0.00 0.00 177.57 177.60 1a4p n HIS 89 N -4.69 0.00 -0.17 1.57 8.25 -0.54 -4.65 115.22 114.98 1a4p n HIS 89 Ca 0.04 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.60 1a4p n HIS 89 Cb 0.02 -0.32 0.30 0.00 1.12 0.00 0.00 29.99 31.11 1a4p n HIS 89 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1a4p n MET 90 N -2.02 2.65 -0.46 -0.41 2.00 0.35 -5.04 117.12 114.19 1a4p n MET 90 Ca -0.06 -2.45 0.00 0.00 0.00 0.00 0.00 57.70 55.19 1a4p n MET 90 Cb 0.45 -1.55 0.00 0.00 0.00 0.00 0.00 33.22 32.11 1a4p n MET 90 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60