#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1z s ARG 2 N 0.00 2.48 0.10 2.12 0.52 -1.24 -4.91 118.95 118.02 3i1z s ARG 2 Ca 0.00 -1.52 0.04 0.00 -0.52 0.00 0.00 55.73 53.72 3i1z s ARG 2 Cb 0.00 -2.28 -0.04 0.00 0.52 0.00 0.00 34.95 33.16 3i1z s ARG 2 CO 0.00 -0.00 0.10 -1.01 0.02 0.00 0.00 175.30 174.41 3i1z s HIS 3 N -2.43 3.18 -0.01 -0.53 3.76 -1.26 -1.96 115.29 116.04 3i1z s HIS 3 Ca 0.42 0.05 0.01 0.00 -0.15 0.00 0.00 55.06 55.39 3i1z s HIS 3 Cb -0.03 -1.59 0.00 0.00 1.11 0.00 0.00 32.58 32.07 3i1z s HIS 3 CO 0.25 0.52 -0.04 0.71 -0.85 0.00 0.00 174.74 175.33 3i1z s TYR 4 N -1.49 0.39 -0.58 1.40 2.02 0.23 -1.80 117.35 117.52 3i1z s TYR 4 Ca 0.30 -0.07 -0.16 0.00 -0.37 0.00 0.00 57.07 56.77 3i1z s TYR 4 Cb -0.12 -0.27 0.14 0.00 -0.40 0.00 0.00 41.96 41.31 3i1z s TYR 4 CO 0.22 -0.02 0.54 -2.00 -1.57 0.00 0.00 175.55 172.72 3i1z s GLU 5 N 0.03 3.07 -0.11 -0.62 2.12 -1.24 -0.43 118.70 121.51 3i1z s GLU 5 Ca 0.00 -1.78 -0.07 0.00 0.36 0.00 0.00 54.97 53.48 3i1z s GLU 5 Cb -0.03 -4.32 -0.04 0.00 0.26 0.00 0.00 34.13 30.00 3i1z s GLU 5 CO -0.00 -1.34 0.15 0.42 -0.54 0.00 0.00 175.26 173.95 3i1z s ILE 6 N 1.49 5.48 -0.47 -3.70 1.01 -1.26 -3.06 121.20 120.70 3i1z s ILE 6 Ca 0.05 0.24 0.06 0.00 0.00 0.00 0.00 60.65 61.01 3i1z s ILE 6 Cb -0.27 -3.42 0.23 0.00 0.01 0.00 0.00 42.46 39.01 3i1z s ILE 6 CO 0.02 0.62 0.76 0.55 0.00 0.00 0.00 174.94 176.89 3i1z n VAL 7 N 1.98 -0.21 -2.65 2.92 3.14 -0.90 -1.91 118.33 120.69 3i1z n VAL 7 Ca -0.20 -2.09 -0.40 0.00 -2.96 0.00 0.00 64.34 58.69 3i1z n VAL 7 Cb 0.55 0.52 -0.05 0.00 -1.06 0.00 0.00 33.84 33.80 3i1z n VAL 7 CO 0.00 0.00 0.00 0.72 -6.46 0.00 0.00 176.83 171.09 3i1z s PHE 8 N 0.27 3.83 -0.14 1.45 -0.12 -1.25 -3.97 117.98 118.05 3i1z s PHE 8 Ca 0.32 1.83 -0.01 0.00 -0.05 0.00 0.00 56.93 59.02 3i1z s PHE 8 Cb 0.18 -3.09 -0.02 0.00 -0.63 0.00 0.00 43.02 39.46 3i1z s PHE 8 CO -0.19 0.08 -0.10 0.00 -0.05 0.00 0.00 175.22 174.95 3i1z s MET 9 N -1.13 3.45 0.05 1.99 0.23 -1.25 -2.86 119.30 119.78 3i1z s MET 9 Ca 0.43 -0.63 0.00 0.00 -1.03 0.00 0.00 55.69 54.46 3i1z s MET 9 Cb -0.28 -2.71 -0.04 0.00 -1.53 0.00 0.00 34.83 30.27 3i1z s MET 9 CO 0.35 0.23 0.16 0.08 -2.03 0.00 0.00 175.02 173.82 3i1z s VAL 10 N 0.32 5.13 0.15 5.16 1.01 0.62 -2.46 120.40 130.33 3i1z s VAL 10 Ca -0.08 -0.46 -0.31 0.00 0.00 0.00 0.00 61.98 61.12 3i1z s VAL 10 Cb -0.15 -3.47 -0.09 0.00 0.00 0.00 0.00 36.38 32.66 3i1z s VAL 10 CO 0.05 0.17 1.48 -2.28 0.00 0.00 0.00 175.10 174.53 3i1z s HIS 11 N -1.43 3.14 0.43 5.22 2.46 -0.23 -0.06 115.29 124.82 3i1z s HIS 11 Ca 0.32 0.79 0.20 0.00 0.47 0.00 0.00 55.06 56.84 3i1z s HIS 11 Cb -0.13 -3.82 1.15 0.00 -0.13 0.00 0.00 32.58 29.66 3i1z s HIS 11 CO 0.24 -2.93 1.83 -1.00 -2.47 0.00 0.00 174.74 170.41 3i1z h PRO 12 N 6.69 0.33 -0.78 2.88 0.13 -1.90 -0.04 132.00 139.30 3i1z h PRO 12 Ca -0.43 -0.02 0.02 0.00 -0.87 0.00 0.00 66.00 64.71 3i1z h PRO 12 Cb 1.21 -0.07 -0.04 0.00 0.13 0.00 0.00 31.00 32.22 3i1z h PRO 12 CO 0.89 0.22 0.50 -0.44 -0.23 0.00 0.00 178.00 178.94 3i1z h ASP 13 N 0.34 0.84 -0.60 1.44 3.32 -1.94 -2.62 116.42 117.21 3i1z h ASP 13 Ca 0.51 -0.01 -0.35 0.00 0.02 0.00 0.00 57.03 57.20 3i1z h ASP 13 Cb 1.38 -0.19 -0.20 0.00 0.22 0.00 0.00 39.33 40.53 3i1z h ASP 13 CO -0.18 0.59 0.08 1.67 -1.72 0.00 0.00 179.24 179.68 3i1z n GLN 14 N -4.59 2.21 -0.31 3.56 0.00 -0.15 -4.75 117.38 113.36 3i1z n GLN 14 Ca 0.09 -3.28 -0.01 0.00 -0.00 0.00 0.00 57.00 53.79 3i1z n GLN 14 Cb 0.06 -1.99 0.01 0.00 0.00 0.00 0.00 30.24 28.32 3i1z n GLN 14 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 3i1z n SER 15 N -1.06 4.32 -0.00 1.69 2.88 -0.52 -3.61 113.62 117.33 3i1z n SER 15 Ca 0.43 -2.28 -0.00 0.00 -1.33 0.00 0.00 58.87 55.69 3i1z n SER 15 Cb 1.11 -0.84 -0.00 0.00 -0.75 0.00 0.00 64.21 63.72 3i1z n SER 15 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 3i1z n GLU 16 N 0.95 3.77 -0.03 -1.46 4.71 -1.26 -4.48 120.64 122.83 3i1z n GLU 16 Ca 0.03 -0.00 0.01 0.00 -0.01 0.00 0.00 57.16 57.19 3i1z n GLU 16 Cb 0.53 -1.01 0.03 0.00 -1.01 0.00 0.00 31.44 29.97 3i1z n GLU 16 CO 0.00 0.00 0.00 0.94 0.09 0.00 0.00 177.13 178.16 3i1z n GLN 17 N -2.00 1.14 0.05 3.49 0.00 -1.24 -4.26 117.38 114.56 3i1z n GLN 17 Ca -0.01 -0.21 -0.04 0.00 -0.00 0.00 0.00 57.00 56.74 3i1z n GLN 17 Cb 0.50 -1.05 -0.02 0.00 0.00 0.00 0.00 30.24 29.67 3i1z n GLN 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.06 177.34 3i1z h VAL 18 N 0.35 0.00 -0.74 1.69 2.07 -1.80 0.37 116.25 118.19 3i1z h VAL 18 Ca 0.00 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.58 3i1z h VAL 18 Cb 0.08 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 29.79 3i1z h VAL 18 CO 0.00 0.00 0.43 1.55 0.02 0.00 0.00 177.57 179.57 3i1z h PRO 19 N -0.19 0.76 -0.72 1.57 0.13 -1.93 -0.93 132.00 130.70 3i1z h PRO 19 Ca -0.01 -0.05 0.11 0.00 -0.87 0.00 0.00 66.00 65.19 3i1z h PRO 19 Cb 0.17 -0.17 -0.08 0.00 0.13 0.00 0.00 31.00 31.05 3i1z h PRO 19 CO -0.02 0.50 0.33 0.78 -0.23 0.00 0.00 178.00 179.36 3i1z h GLY 20 N 0.79 1.09 0.76 1.56 0.00 -1.77 0.17 103.07 105.66 3i1z h GLY 20 Ca 0.33 -0.19 0.10 0.00 0.00 0.00 0.00 47.33 47.57 3i1z h GLY 20 CO -0.18 -0.00 0.55 -0.33 0.00 0.00 0.00 176.54 176.57 3i1z h MET 21 N 0.53 0.77 0.05 4.80 2.86 0.11 -2.76 114.93 121.30 3i1z h MET 21 Ca 0.37 -0.05 0.03 0.00 -2.06 0.00 0.00 59.70 57.99 3i1z h MET 21 Cb 0.47 -0.17 -0.04 0.00 0.06 0.00 0.00 31.60 31.91 3i1z h MET 21 CO -0.32 0.51 -0.27 0.82 1.06 0.00 0.00 176.91 178.71 3i1z h ILE 22 N 0.80 0.39 -0.61 -1.22 5.03 -0.22 -1.53 117.51 120.15 3i1z h ILE 22 Ca 0.39 0.00 0.09 0.00 -0.12 0.00 0.00 64.86 65.23 3i1z h ILE 22 Cb 0.45 0.39 -0.07 0.00 -3.03 0.00 0.00 36.82 34.56 3i1z h ILE 22 CO -0.16 0.00 0.23 -0.08 -0.68 0.00 0.00 178.15 177.46 3i1z h GLU 23 N -0.44 0.40 0.47 2.37 4.57 -1.40 0.79 114.58 121.33 3i1z h GLU 23 Ca 0.05 -0.02 -0.01 0.00 -1.18 0.00 0.00 59.36 58.19 3i1z h GLU 23 Cb 0.51 -0.09 -0.02 0.00 -0.16 0.00 0.00 28.75 28.99 3i1z h GLU 23 CO -0.21 0.27 -0.43 0.00 -1.18 0.00 0.00 179.01 177.45 3i1z h ARG 24 N 0.41 -0.86 -0.99 1.92 -0.00 -1.40 0.15 114.38 113.61 3i1z h ARG 24 Ca 0.31 0.06 0.05 0.00 -0.50 0.00 0.00 59.98 59.90 3i1z h ARG 24 Cb 0.38 0.20 -0.06 0.00 0.00 0.00 0.00 29.97 30.48 3i1z h ARG 24 CO -0.30 -0.57 0.64 1.88 0.00 0.00 0.00 179.97 181.62 3i1z h TYR 25 N -0.89 1.20 -0.24 3.04 0.99 -0.86 -0.93 116.97 119.28 3i1z h TYR 25 Ca -0.06 0.03 -0.13 0.00 2.00 0.00 0.00 58.73 60.57 3i1z h TYR 25 Cb 0.76 -0.40 -0.01 0.00 1.00 0.00 0.00 36.73 38.09 3i1z h TYR 25 CO -0.21 0.65 -0.41 1.79 -0.00 0.00 0.00 178.16 179.98 3i1z h THR 26 N 1.20 1.30 0.00 -2.88 1.35 -0.75 -2.67 112.91 110.46 3i1z h THR 26 Ca 0.42 -1.58 -0.03 0.00 -0.55 0.00 0.00 66.41 64.67 3i1z h THR 26 Cb 0.11 1.56 -0.00 0.00 -1.73 0.00 0.00 68.15 68.08 3i1z h THR 26 CO -0.16 0.50 -0.13 0.00 -0.25 0.00 0.00 175.52 175.48 3i1z h ALA 27 N 1.08 1.21 0.24 6.62 0.00 0.63 -1.08 119.26 127.96 3i1z h ALA 27 Ca 0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3i1z h ALA 27 Cb 0.91 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.69 3i1z h ALA 27 CO 0.08 0.16 -0.12 0.00 0.00 0.00 0.00 179.25 179.37 3i1z h ALA 28 N 1.87 -0.49 -0.08 0.00 0.00 -0.98 -2.41 119.26 117.17 3i1z h ALA 28 Ca -0.00 -0.07 0.04 0.00 0.00 0.00 0.00 54.91 54.88 3i1z h ALA 28 Cb 0.40 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.27 3i1z h ALA 28 CO 0.02 -0.46 -0.26 0.82 0.00 0.00 0.00 179.25 179.36 3i1z h ILE 29 N -0.69 0.39 0.00 0.00 5.03 -1.48 0.43 117.51 121.19 3i1z h ILE 29 Ca -0.03 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.71 3i1z h ILE 29 Cb 0.25 0.39 0.00 0.00 -3.03 0.00 0.00 36.82 34.43 3i1z h ILE 29 CO 0.05 0.00 0.00 0.35 -0.68 0.00 0.00 178.15 177.87 3i1z n THR 30 N -5.38 1.52 -0.08 -0.27 -2.24 -0.41 -0.78 114.28 106.64 3i1z n THR 30 Ca -0.04 0.38 -0.18 0.00 -2.27 0.00 0.00 64.05 61.94 3i1z n THR 30 Cb 0.29 -1.32 -0.12 0.00 -2.10 0.00 0.00 70.33 67.08 3i1z n THR 30 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 3i1z h GLY 31 N 0.59 0.02 -0.38 3.38 0.00 0.34 -3.29 103.07 103.74 3i1z h GLY 31 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.28 3i1z h GLY 31 CO 0.00 0.05 0.00 0.00 0.00 0.00 0.00 176.54 176.59 3i1z n ALA 32 N -3.02 2.07 -3.43 3.60 0.00 -0.54 -4.80 120.51 114.39 3i1z n ALA 32 Ca -0.22 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.02 3i1z n ALA 32 Cb 0.61 -1.00 0.07 0.00 0.00 0.00 0.00 19.45 19.13 3i1z n ALA 32 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3i1z n GLU 33 N -0.24 -6.82 -0.74 0.00 1.02 -1.05 -4.89 120.64 107.91 3i1z n GLU 33 Ca 0.00 0.74 0.00 0.00 -0.02 0.00 0.00 57.16 57.88 3i1z n GLU 33 Cb 0.06 -5.49 0.00 0.00 -0.02 0.00 0.00 31.44 25.99 3i1z n GLU 33 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3i1z n GLY 34 N -1.69 2.54 3.64 0.62 0.00 0.04 -5.00 105.19 105.34 3i1z n GLY 34 Ca -0.05 -2.10 -0.03 0.00 0.00 0.00 0.00 46.02 43.83 3i1z n GLY 34 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i1z s LYS 35 N -0.29 0.46 0.59 1.61 -2.85 -1.15 -4.10 119.74 114.01 3i1z s LYS 35 Ca 0.00 0.80 -0.16 0.00 -1.00 0.00 0.00 55.97 55.62 3i1z s LYS 35 Cb 0.00 0.11 -0.04 0.00 -2.06 0.00 0.00 37.83 35.84 3i1z s LYS 35 CO 0.00 -0.10 1.06 0.96 0.10 0.00 0.00 175.35 177.37 3i1z s ILE 36 N 1.46 3.82 -0.07 3.79 -4.36 -1.26 -3.60 121.20 120.98 3i1z s ILE 36 Ca -0.09 0.87 0.11 0.00 -0.26 0.00 0.00 60.65 61.28 3i1z s ILE 36 Cb -0.04 -3.39 0.16 0.00 1.25 0.00 0.00 42.46 40.44 3i1z s ILE 36 CO -0.16 -0.50 1.06 1.41 0.24 0.00 0.00 174.94 176.98 3i1z n HIS 37 N -2.00 0.00 -3.61 1.37 8.25 -1.11 -4.96 115.22 113.16 3i1z n HIS 37 Ca 0.09 -0.61 -0.04 0.00 -0.26 0.00 0.00 57.72 56.90 3i1z n HIS 37 Cb 0.53 -0.10 -0.02 0.00 1.12 0.00 0.00 29.99 31.51 3i1z n HIS 37 CO 0.00 0.00 0.00 0.50 0.64 0.00 0.00 176.34 177.48 3i1z s ARG 38 N -1.71 0.22 0.00 -0.41 6.06 -1.22 -4.66 118.95 117.23 3i1z s ARG 38 Ca 0.18 -0.06 0.00 0.00 -2.50 0.00 0.00 55.73 53.35 3i1z s ARG 38 Cb 0.16 0.10 0.00 0.00 0.06 0.00 0.00 34.95 35.27 3i1z s ARG 38 CO 0.02 -0.09 0.00 -0.11 -2.50 0.00 0.00 175.30 172.62 3i1z n LEU 39 N 0.05 0.00 -4.20 -0.88 -0.00 -1.24 -4.60 117.00 106.13 3i1z n LEU 39 Ca 0.01 0.00 -0.35 0.00 -0.00 0.00 0.00 56.01 55.67 3i1z n LEU 39 Cb 0.58 0.00 -0.14 0.00 -0.00 0.00 0.00 43.42 43.86 3i1z n LEU 39 CO 0.09 0.00 -0.34 -1.61 -0.00 0.00 0.00 177.39 175.52 3i1z s GLU 40 N 0.00 2.52 -1.10 1.96 2.02 -1.23 -4.96 118.70 117.90 3i1z s GLU 40 Ca 0.00 -1.21 -0.20 0.00 0.02 0.00 0.00 54.97 53.57 3i1z s GLU 40 Cb 0.00 -3.21 0.08 0.00 0.10 0.00 0.00 34.13 31.10 3i1z s GLU 40 CO 0.00 -0.60 1.48 0.34 0.02 0.00 0.00 175.26 176.50 3i1z s ASP 41 N 1.29 6.65 0.00 -0.19 3.68 -1.26 -1.23 116.67 125.61 3i1z s ASP 41 Ca -0.04 -1.92 0.02 0.00 2.13 0.00 0.00 52.55 52.73 3i1z s ASP 41 Cb -0.19 -2.54 0.10 0.00 -1.45 0.00 0.00 42.92 38.84 3i1z s ASP 41 CO -0.01 -1.30 0.40 0.79 0.13 0.00 0.00 175.17 175.18 3i1z n TRP 42 N 8.18 0.00 -2.95 -5.34 7.02 -1.21 -4.92 117.44 118.22 3i1z n TRP 42 Ca 0.36 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.84 3i1z n TRP 42 Cb 0.49 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.38 3i1z n TRP 42 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 3i1z n GLY 43 N -0.31 -0.32 3.59 6.99 0.00 -1.25 -4.38 105.19 109.50 3i1z n GLY 43 Ca 0.01 -0.63 -0.43 0.00 0.00 0.00 0.00 46.02 44.98 3i1z n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i1z s ARG 44 N 0.00 3.59 0.04 1.61 0.52 -1.26 -1.78 118.95 121.66 3i1z s ARG 44 Ca 0.00 0.44 0.03 0.00 -0.52 0.00 0.00 55.73 55.68 3i1z s ARG 44 Cb 0.00 -3.98 -0.04 0.00 0.52 0.00 0.00 34.95 31.45 3i1z s ARG 44 CO 0.00 -1.57 0.01 0.50 0.02 0.00 0.00 175.30 174.26 3i1z s ARG 45 N 4.79 2.71 0.56 3.54 3.52 -0.50 -4.86 118.95 128.72 3i1z s ARG 45 Ca 0.47 -0.70 -0.21 0.00 -0.13 0.00 0.00 55.73 55.16 3i1z s ARG 45 Cb -0.08 -2.63 -0.04 0.00 -1.56 0.00 0.00 34.95 30.64 3i1z s ARG 45 CO 0.29 0.59 1.30 -1.14 -0.81 0.00 0.00 175.30 175.52 3i1z s GLN 46 N -1.91 3.08 0.27 5.12 2.00 -1.26 -1.80 119.66 125.15 3i1z s GLN 46 Ca 0.23 2.08 -0.02 0.00 -2.00 0.00 0.00 55.36 55.64 3i1z s GLN 46 Cb -0.12 -2.14 -0.04 0.00 0.80 0.00 0.00 33.01 31.51 3i1z s GLN 46 CO 0.14 -1.19 0.49 -0.51 -0.50 0.00 0.00 175.29 173.73 3i1z s LEU 47 N -3.71 4.11 0.29 3.68 1.43 -1.26 -4.81 118.68 118.41 3i1z s LEU 47 Ca 0.74 0.55 0.15 0.00 -1.03 0.00 0.00 54.13 54.54 3i1z s LEU 47 Cb -0.37 -3.35 0.11 0.00 0.03 0.00 0.00 46.19 42.61 3i1z s LEU 47 CO 0.42 -0.16 1.47 0.00 0.23 0.00 0.00 176.35 178.31 3i1z h ALA 48 N 1.62 0.70 -2.51 4.21 0.00 -2.03 -3.46 119.26 117.80 3i1z h ALA 48 Ca -0.48 -0.44 -0.11 0.00 0.00 0.00 0.00 54.91 53.88 3i1z h ALA 48 Cb 1.20 -0.08 -0.21 0.00 0.00 0.00 0.00 17.79 18.70 3i1z h ALA 48 CO 0.66 0.61 -0.21 1.52 0.00 0.00 0.00 179.25 181.83 3i1z s TYR 49 N -3.00 -0.31 -0.93 0.00 1.13 -1.26 -5.09 117.35 107.90 3i1z s TYR 49 Ca 0.04 0.58 -0.25 0.00 -1.41 0.00 0.00 57.07 56.03 3i1z s TYR 49 Cb 0.08 0.15 -0.10 0.00 -1.10 0.00 0.00 41.96 40.98 3i1z s TYR 49 CO 0.74 -0.37 2.12 -2.14 -2.51 0.00 0.00 175.55 173.38 3i1z s PRO 50 N -0.92 2.07 0.05 -3.49 0.02 -1.26 -4.92 135.00 126.55 3i1z s PRO 50 Ca -0.10 -0.17 -0.18 0.00 0.02 0.00 0.00 61.00 60.57 3i1z s PRO 50 Cb -0.04 -4.99 -0.06 0.00 0.02 0.00 0.00 34.50 29.43 3i1z s PRO 50 CO 0.04 -4.07 0.53 -1.50 -0.33 0.00 0.00 177.00 171.67 3i1z s ILE 51 N 12.59 4.82 -1.95 2.83 2.07 -1.26 -4.02 121.20 136.27 3i1z s ILE 51 Ca 0.79 1.12 0.00 0.00 -1.41 0.00 0.00 60.65 61.14 3i1z s ILE 51 Cb -0.08 -3.85 0.00 0.00 0.13 0.00 0.00 42.46 38.66 3i1z s ILE 51 CO 0.06 0.56 0.00 -3.20 -1.91 0.00 0.00 174.94 170.45 3i1z n ASN 52 N 1.76 -5.14 -0.46 4.50 2.85 -1.26 -4.48 115.26 113.02 3i1z n ASN 52 Ca -0.11 0.38 0.00 0.00 -0.11 0.00 0.00 54.58 54.73 3i1z n ASN 52 Cb 0.51 -4.52 0.00 0.00 1.24 0.00 0.00 39.78 37.01 3i1z n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 3i1z n LYS 53 N -2.42 -1.30 -1.55 1.20 3.00 -1.26 -5.06 118.16 110.78 3i1z n LYS 53 Ca -0.20 0.98 0.00 0.00 -0.00 0.00 0.00 58.31 59.09 3i1z n LYS 53 Cb 0.64 -1.14 0.00 0.00 0.00 0.00 0.00 35.03 34.53 3i1z n LYS 53 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 3i1z n LEU 54 N -1.24 -2.92 -4.96 3.14 -0.00 -1.26 -5.02 117.00 104.74 3i1z n LEU 54 Ca 0.00 2.92 -0.19 0.00 -0.00 0.00 0.00 56.01 58.74 3i1z n LEU 54 Cb 0.04 -2.79 -0.01 0.00 -0.00 0.00 0.00 43.42 40.66 3i1z n LEU 54 CO 0.00 0.23 0.05 -1.38 -0.00 0.00 0.00 177.39 176.30 3i1z s HIS 55 N -3.08 2.95 0.00 1.96 0.00 -1.26 -4.36 115.29 111.50 3i1z s HIS 55 Ca 0.00 -0.32 0.00 0.00 -3.00 0.00 0.00 55.06 51.74 3i1z s HIS 55 Cb 0.00 -2.09 0.00 0.00 -4.00 0.00 0.00 32.58 26.49 3i1z s HIS 55 CO 0.00 -0.10 0.00 1.63 -1.00 0.00 0.00 174.74 175.27 3i1z n LYS 56 N -1.64 0.00 -3.84 -0.38 5.02 -1.26 -4.88 118.16 111.17 3i1z n LYS 56 Ca 0.02 0.47 -0.10 0.00 -2.02 0.00 0.00 58.31 56.68 3i1z n LYS 56 Cb 0.59 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.52 3i1z n LYS 56 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i1z s ALA 57 N -0.02 -0.33 -0.60 7.82 0.00 -0.74 -4.30 121.76 123.58 3i1z s ALA 57 Ca 0.00 -0.37 -0.25 0.00 0.00 0.00 0.00 51.96 51.34 3i1z s ALA 57 Cb 0.00 0.34 0.04 0.00 0.00 0.00 0.00 23.12 23.50 3i1z s ALA 57 CO 0.00 -0.41 1.05 -1.58 0.00 0.00 0.00 175.76 174.82 3i1z s HIS 58 N -2.94 2.67 0.73 0.00 2.46 0.92 -1.40 115.29 117.72 3i1z s HIS 58 Ca -0.02 0.01 -0.11 0.00 0.47 0.00 0.00 55.06 55.40 3i1z s HIS 58 Cb 0.01 -4.28 0.03 0.00 -0.13 0.00 0.00 32.58 28.20 3i1z s HIS 58 CO -0.06 -1.54 1.07 0.71 -2.47 0.00 0.00 174.74 172.45 3i1z s TYR 59 N 4.43 3.04 -0.14 3.88 1.51 -0.74 -0.28 117.35 129.05 3i1z s TYR 59 Ca 0.33 1.33 -0.07 0.00 -1.01 0.00 0.00 57.07 57.64 3i1z s TYR 59 Cb -0.11 -2.95 0.05 0.00 -0.11 0.00 0.00 41.96 38.84 3i1z s TYR 59 CO 0.19 -1.39 0.33 0.08 -1.11 0.00 0.00 175.55 173.66 3i1z s VAL 60 N -3.09 -0.07 0.30 0.71 1.01 -1.14 -3.34 120.40 114.79 3i1z s VAL 60 Ca 0.59 0.13 0.04 0.00 0.00 0.00 0.00 61.98 62.74 3i1z s VAL 60 Cb -0.14 -0.51 -0.02 0.00 0.00 0.00 0.00 36.38 35.71 3i1z s VAL 60 CO 0.55 0.05 0.44 -0.22 0.00 0.00 0.00 175.10 175.92 3i1z s LEU 61 N 1.42 4.12 0.00 3.92 2.96 -0.37 -3.82 118.68 126.91 3i1z s LEU 61 Ca -0.09 0.07 0.00 0.00 -0.22 0.00 0.00 54.13 53.89 3i1z s LEU 61 Cb -0.09 -2.92 0.00 0.00 0.50 0.00 0.00 46.19 43.67 3i1z s LEU 61 CO -0.11 -0.26 0.00 0.80 -1.32 0.00 0.00 176.35 175.47 3i1z n MET 62 N -1.58 0.00 -2.83 1.98 1.56 -0.80 -3.58 117.12 111.87 3i1z n MET 62 Ca -0.05 0.00 -0.00 0.00 -0.27 0.00 0.00 57.70 57.38 3i1z n MET 62 Cb 0.57 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.94 3i1z n MET 62 CO 0.00 0.00 0.00 0.09 -0.73 0.00 0.00 175.97 175.33 3i1z n ASN 63 N -1.25 -7.74 -4.17 6.12 4.13 -1.15 -3.65 115.26 107.56 3i1z n ASN 63 Ca 0.00 1.20 -0.16 0.00 1.68 0.00 0.00 54.58 57.30 3i1z n ASN 63 Cb 0.00 -4.55 -0.11 0.00 -1.54 0.00 0.00 39.78 33.58 3i1z n ASN 63 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 3i1z s VAL 64 N -1.52 1.01 -0.29 2.41 1.01 0.43 -2.74 120.40 120.71 3i1z s VAL 64 Ca 0.01 -1.50 -0.03 0.00 0.00 0.00 0.00 61.98 60.46 3i1z s VAL 64 Cb -0.00 -1.23 0.03 0.00 0.00 0.00 0.00 36.38 35.19 3i1z s VAL 64 CO 0.62 -0.42 0.00 -0.70 0.00 0.00 0.00 175.10 174.60 3i1z s GLU 65 N -2.34 2.69 0.14 2.72 2.12 -1.24 0.77 118.70 123.56 3i1z s GLU 65 Ca 0.02 -1.09 -0.09 0.00 0.36 0.00 0.00 54.97 54.17 3i1z s GLU 65 Cb -0.06 -3.17 -0.00 0.00 0.26 0.00 0.00 34.13 31.15 3i1z s GLU 65 CO 0.01 -0.52 0.26 0.00 -0.54 0.00 0.00 175.26 174.47 3i1z s ALA 66 N 1.33 -0.12 0.41 6.30 0.00 -0.83 -2.92 121.76 125.93 3i1z s ALA 66 Ca -0.02 -0.76 -0.26 0.00 0.00 0.00 0.00 51.96 50.93 3i1z s ALA 66 Cb -0.18 0.74 -0.08 0.00 0.00 0.00 0.00 23.12 23.59 3i1z s ALA 66 CO -0.01 -0.61 1.28 -1.25 0.00 0.00 0.00 175.76 175.17 3i1z s PRO 67 N -3.93 3.95 -0.69 0.00 0.04 -1.26 -3.63 135.00 129.49 3i1z s PRO 67 Ca 0.13 2.10 -0.24 0.00 0.04 0.00 0.00 61.00 63.02 3i1z s PRO 67 Cb 0.04 -2.72 -0.20 0.00 0.04 0.00 0.00 34.50 31.65 3i1z s PRO 67 CO -0.04 -0.49 1.86 0.00 0.04 0.00 0.00 177.00 178.38 3i1z n GLN 68 N 0.08 1.10 0.07 4.56 0.00 -1.26 -2.87 117.38 119.06 3i1z n GLN 68 Ca 0.04 -1.76 0.00 0.00 0.00 0.00 0.00 57.00 55.28 3i1z n GLN 68 Cb 0.44 -3.03 0.00 0.00 0.00 0.00 0.00 30.24 27.65 3i1z n GLN 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 3i1z n GLU 69 N 7.52 0.00 0.11 2.61 0.00 -1.26 -4.89 120.64 124.73 3i1z n GLU 69 Ca 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 57.16 57.62 3i1z n GLU 69 Cb 0.42 0.00 0.24 0.00 0.00 0.00 0.00 31.44 32.11 3i1z n GLU 69 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.13 176.74 3i1z h VAL 70 N 0.00 1.30 0.00 6.31 -1.51 -1.92 0.33 116.25 120.76 3i1z h VAL 70 Ca 0.00 -1.48 -0.03 0.00 -1.23 0.00 0.00 66.70 63.96 3i1z h VAL 70 Cb 0.00 1.68 -0.00 0.00 -2.13 0.00 0.00 31.29 30.84 3i1z h VAL 70 CO 0.00 0.44 -0.14 -0.29 -1.23 0.00 0.00 177.57 176.35 3i1z h ILE 71 N 0.17 0.70 0.00 7.19 6.09 -1.91 0.82 117.51 130.58 3i1z h ILE 71 Ca 0.02 -0.56 0.00 0.00 -1.37 0.00 0.00 64.86 62.95 3i1z h ILE 71 Cb 0.79 1.34 0.00 0.00 0.47 0.00 0.00 36.82 39.42 3i1z h ILE 71 CO 0.06 0.13 -1.46 -0.67 -3.07 0.00 0.00 178.15 173.15 3i1z n ASP 72 N -3.80 0.42 0.23 2.19 2.03 -0.63 -2.56 116.55 114.43 3i1z n ASP 72 Ca -0.02 -0.09 0.13 0.00 0.52 0.00 0.00 54.79 55.32 3i1z n ASP 72 Cb 0.24 1.29 0.31 0.00 -0.72 0.00 0.00 41.12 42.24 3i1z n ASP 72 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 3i1z h GLU 73 N 0.00 0.00 0.13 -0.67 4.81 0.42 -3.11 114.58 116.16 3i1z h GLU 73 Ca 0.00 0.00 -0.30 0.00 -0.13 0.00 0.00 59.36 58.93 3i1z h GLU 73 Cb 0.88 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.26 3i1z h GLU 73 CO 0.00 0.04 -1.52 1.25 -0.73 0.00 0.00 179.01 178.05 3i1z h LEU 74 N 0.00 0.44 -1.79 1.64 5.85 -0.96 -3.32 115.31 117.16 3i1z h LEU 74 Ca -0.00 -0.88 0.06 0.00 0.84 0.00 0.00 57.88 57.90 3i1z h LEU 74 Cb 0.88 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.76 3i1z h LEU 74 CO 0.01 1.67 0.47 -0.33 -0.34 0.00 0.00 178.44 179.92 3i1z h GLU 75 N -0.19 0.00 0.08 1.25 5.08 -1.43 0.10 114.58 119.48 3i1z h GLU 75 Ca -0.32 0.00 -0.36 0.00 -1.00 0.00 0.00 59.36 57.68 3i1z h GLU 75 Cb 1.85 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.07 3i1z h GLU 75 CO 0.09 0.00 -2.03 0.25 -1.00 0.00 0.00 179.01 176.32 3i1z n THR 76 N -3.20 1.70 0.66 1.13 -2.24 -1.21 -3.91 114.28 107.21 3i1z n THR 76 Ca 0.03 -0.68 0.04 0.00 -2.27 0.00 0.00 64.05 61.17 3i1z n THR 76 Cb 0.58 -1.52 0.23 0.00 -2.10 0.00 0.00 70.33 67.53 3i1z n THR 76 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 3i1z n THR 77 N -3.34 0.00 -0.06 4.28 -2.24 0.01 -1.37 114.28 111.55 3i1z n THR 77 Ca -0.31 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.44 3i1z n THR 77 Cb 1.05 -0.71 -0.16 0.00 -2.10 0.00 0.00 70.33 68.41 3i1z n THR 77 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 3i1z n PHE 78 N -0.87 0.06 -0.03 4.78 0.99 -1.13 -2.88 117.46 118.38 3i1z n PHE 78 Ca 0.06 0.02 -0.12 0.00 -0.00 0.00 0.00 57.45 57.41 3i1z n PHE 78 Cb 0.03 -0.85 -0.14 0.00 -1.00 0.00 0.00 39.48 37.52 3i1z n PHE 78 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30 3i1z n ARG 79 N -2.61 0.67 0.29 -1.08 5.12 -0.62 -4.28 116.66 114.15 3i1z n ARG 79 Ca -0.23 0.25 -0.11 0.00 -1.93 0.00 0.00 57.85 55.83 3i1z n ARG 79 Cb 0.96 -1.74 -0.05 0.00 -1.16 0.00 0.00 32.46 30.47 3i1z n ARG 79 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 3i1z h PHE 80 N 0.02 -0.69 -2.54 -1.55 3.57 -1.41 -3.43 116.94 110.92 3i1z h PHE 80 Ca -0.36 -0.02 -0.60 0.00 3.53 0.00 0.00 57.97 60.53 3i1z h PHE 80 Cb 2.04 0.23 0.09 0.00 2.79 0.00 0.00 35.95 41.09 3i1z h PHE 80 CO 0.02 -0.43 0.49 -1.71 -2.23 0.00 0.00 178.31 174.45 3i1z n ASN 81 N -4.15 2.31 -0.00 0.41 2.85 -1.14 -4.90 115.26 110.64 3i1z n ASN 81 Ca -0.09 1.15 0.10 0.00 -0.11 0.00 0.00 54.58 55.63 3i1z n ASN 81 Cb 0.29 -1.37 -0.13 0.00 1.24 0.00 0.00 39.78 39.81 3i1z n ASN 81 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 3i1z n ASP 82 N 1.94 0.65 0.02 1.20 8.00 -1.26 -4.36 116.55 122.74 3i1z n ASP 82 Ca 0.12 -0.53 -0.18 0.00 0.71 0.00 0.00 54.79 54.91 3i1z n ASP 82 Cb 0.30 1.43 -0.08 0.00 -0.02 0.00 0.00 41.12 42.75 3i1z n ASP 82 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3i1z h ALA 83 N 2.40 0.26 -2.93 2.24 0.00 -1.95 -3.44 119.26 115.85 3i1z h ALA 83 Ca 0.00 -0.66 -0.58 0.00 0.00 0.00 0.00 54.91 53.68 3i1z h ALA 83 Cb 0.68 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.41 3i1z h ALA 83 CO 0.00 0.71 -0.15 0.54 0.00 0.00 0.00 179.25 180.35 3i1z s VAL 84 N -3.50 5.19 0.00 0.00 0.11 -1.26 -1.06 120.40 119.88 3i1z s VAL 84 Ca -0.09 0.93 0.00 0.00 -2.93 0.00 0.00 61.98 59.89 3i1z s VAL 84 Cb 0.08 -3.81 0.00 0.00 -1.53 0.00 0.00 36.38 31.12 3i1z s VAL 84 CO 0.90 0.33 0.00 2.30 -3.33 0.00 0.00 175.10 175.30 3i1z n ILE 85 N 3.67 0.00 -0.52 7.04 -5.35 -1.03 -4.87 119.36 118.30 3i1z n ILE 85 Ca -0.07 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.41 3i1z n ILE 85 Cb 0.52 -0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.36 3i1z n ILE 85 CO 0.00 0.00 0.00 -1.14 -1.76 0.00 0.00 176.55 173.65 3i1z n ARG 86 N -0.06 0.00 -0.81 6.28 0.00 -1.26 -3.89 116.66 116.93 3i1z n ARG 86 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3i1z n ARG 86 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 3i1z n ARG 86 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.63 176.50 3i1z n SER 87 N 0.21 0.00 -3.62 6.15 3.41 -1.26 -4.11 113.62 114.40 3i1z n SER 87 Ca 0.00 -0.81 -0.03 0.00 -0.26 0.00 0.00 58.87 57.78 3i1z n SER 87 Cb 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 63.93 3i1z n SER 87 CO 0.00 0.00 0.00 -0.32 -0.16 0.00 0.00 175.04 174.56 3i1z s MET 88 N -1.03 0.18 0.01 4.33 0.00 -1.25 -4.92 119.30 116.63 3i1z s MET 88 Ca 0.00 -0.07 -0.16 0.00 0.00 0.00 0.00 55.69 55.46 3i1z s MET 88 Cb 0.00 0.08 0.03 0.00 0.00 0.00 0.00 34.83 34.94 3i1z s MET 88 CO 0.00 -0.08 0.34 0.54 0.00 0.00 0.00 175.02 175.82 3i1z s VAL 89 N -2.24 0.06 0.00 10.11 0.11 -1.26 -2.12 120.40 125.06 3i1z s VAL 89 Ca 0.11 -0.52 0.00 0.00 -2.93 0.00 0.00 61.98 58.63 3i1z s VAL 89 Cb -0.00 -0.80 0.00 0.00 -1.53 0.00 0.00 36.38 34.04 3i1z s VAL 89 CO -0.04 -0.29 0.00 0.23 -3.33 0.00 0.00 175.10 171.68 3i1z n MET 90 N 0.89 0.00 -3.94 1.54 2.81 -1.17 -4.94 117.12 112.31 3i1z n MET 90 Ca -0.20 0.00 -0.21 0.00 -1.81 0.00 0.00 57.70 55.48 3i1z n MET 90 Cb 0.58 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 33.07 3i1z n MET 90 CO 0.00 0.00 0.00 0.50 1.51 0.00 0.00 175.97 177.98 3i1z s ARG 91 N 3.35 3.43 0.00 0.03 6.06 -1.26 -4.60 118.95 125.96 3i1z s ARG 91 Ca 0.00 -0.75 0.00 0.00 -2.50 0.00 0.00 55.73 52.48 3i1z s ARG 91 Cb 0.00 -2.88 0.00 0.00 0.06 0.00 0.00 34.95 32.13 3i1z s ARG 91 CO 0.00 0.41 0.00 2.41 -2.50 0.00 0.00 175.30 175.62 3i1z n THR 92 N -1.43 0.00 -4.36 4.11 -1.04 -0.74 -3.30 114.28 107.52 3i1z n THR 92 Ca -0.09 0.00 -0.39 0.00 -2.04 0.00 0.00 64.05 61.54 3i1z n THR 92 Cb 0.57 -0.26 -0.05 0.00 -1.82 0.00 0.00 70.33 68.77 3i1z n THR 92 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 3i1z n LYS 93 N 0.00 -1.99 -0.97 -2.82 2.85 -1.26 -4.40 118.16 109.57 3i1z n LYS 93 Ca 0.00 0.26 0.00 0.00 -1.05 0.00 0.00 58.31 57.52 3i1z n LYS 93 Cb 0.00 -4.84 0.00 0.00 -0.65 0.00 0.00 35.03 29.54 3i1z n LYS 93 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 3i1z n HIS 94 N -4.25 -2.69 -3.49 5.58 8.25 -1.26 -4.95 115.22 112.41 3i1z n HIS 94 Ca 0.06 1.44 -0.38 0.00 -0.26 0.00 0.00 57.72 58.58 3i1z n HIS 94 Cb 0.49 -2.51 -0.08 0.00 1.12 0.00 0.00 29.99 29.00 3i1z n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3i1z s ALA 95 N -3.36 3.58 0.70 -1.41 0.00 -1.26 -5.02 121.76 114.99 3i1z s ALA 95 Ca 0.00 -0.66 0.02 0.00 0.00 0.00 0.00 51.96 51.31 3i1z s ALA 95 Cb 0.00 -2.53 0.13 0.00 0.00 0.00 0.00 23.12 20.72 3i1z s ALA 95 CO 0.00 -0.27 0.97 0.14 0.00 0.00 0.00 175.76 176.60 3i1z s VAL 96 N 1.24 2.07 0.21 0.00 -7.23 -1.26 -5.05 120.40 110.38 3i1z s VAL 96 Ca 0.15 -0.69 0.02 0.00 -1.81 0.00 0.00 61.98 59.64 3i1z s VAL 96 Cb -0.14 -2.38 -0.05 0.00 0.56 0.00 0.00 36.38 34.37 3i1z s VAL 96 CO 0.07 0.00 0.03 -0.89 -0.31 0.00 0.00 175.10 174.00 3i1z s THR 97 N -3.06 0.72 0.00 5.32 2.01 -1.26 -4.73 115.64 114.63 3i1z s THR 97 Ca 0.66 -2.00 0.00 0.00 0.31 0.00 0.00 61.69 60.67 3i1z s THR 97 Cb -0.05 -2.32 0.00 0.00 0.01 0.00 0.00 72.50 70.14 3i1z s THR 97 CO 0.44 -0.30 0.00 -1.84 -0.69 0.00 0.00 174.62 172.23 3i1z n GLU 98 N -0.35 0.00 0.00 4.92 0.28 -1.26 -4.99 120.64 119.24 3i1z n GLU 98 Ca -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.96 3i1z n GLU 98 Cb 0.64 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.51 3i1z n GLU 98 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3i1z n ALA 99 N 4.22 0.00 -0.21 -1.84 0.00 -1.26 -5.13 120.51 116.28 3i1z n ALA 99 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1z n ALA 99 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i1z n ALA 99 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93