#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ic4 n GLY -8 N 0.00 0.68 3.37 -0.02 0.00 -1.26 -5.10 105.19 102.88 3ic4 n GLY -8 Ca 0.00 -0.72 -0.12 0.00 0.00 0.00 0.00 46.02 45.18 3ic4 n GLY -8 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3ic4 s ARG -7 N -3.71 1.11 0.02 1.61 1.70 -1.26 -5.17 118.95 113.26 3ic4 s ARG -7 Ca 0.00 -0.46 -0.13 0.00 -0.47 0.00 0.00 55.73 54.67 3ic4 s ARG -7 Cb 0.00 0.50 0.02 0.00 -0.57 0.00 0.00 34.95 34.90 3ic4 s ARG -7 CO 0.00 -0.44 0.27 -2.00 -1.08 0.00 0.00 175.30 172.05 3ic4 s GLU -6 N -3.27 0.70 0.12 3.89 2.56 -1.26 -5.14 118.70 116.29 3ic4 s GLU -6 Ca -0.01 -0.40 -0.30 0.00 0.00 0.00 0.00 54.97 54.27 3ic4 s GLU -6 Cb 0.00 0.30 -0.06 0.00 2.00 0.00 0.00 34.13 36.37 3ic4 s GLU -6 CO -0.08 -0.20 1.07 1.21 -0.56 0.00 0.00 175.26 176.70 3ic4 s ASN -5 N -1.71 7.30 0.29 -1.70 3.84 -1.26 -4.94 114.94 116.75 3ic4 s ASN -5 Ca -0.09 1.96 0.01 0.00 0.21 0.00 0.00 52.86 54.94 3ic4 s ASN -5 Cb -0.03 -2.59 0.52 0.00 -0.55 0.00 0.00 41.25 38.60 3ic4 s ASN -5 CO 0.00 -0.24 1.88 -0.07 -2.79 0.00 0.00 177.10 175.89 3ic4 h LEU -4 N 5.75 0.93 -0.15 3.21 3.38 -2.00 -2.69 115.31 123.73 3ic4 h LEU -4 Ca -0.43 0.02 -0.13 0.00 0.09 0.00 0.00 57.88 57.43 3ic4 h LEU -4 Cb 1.21 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.77 3ic4 h LEU -4 CO 0.74 0.57 -0.60 1.88 0.09 0.00 0.00 178.44 181.12 3ic4 h TYR -3 N 1.04 0.00 0.00 1.13 0.05 -1.95 -2.41 116.97 114.83 3ic4 h TYR -3 Ca 0.43 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 59.15 3ic4 h TYR -3 Cb 0.29 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.02 3ic4 h TYR -3 CO -0.00 0.60 -0.30 0.35 -1.05 0.00 0.00 178.16 177.76 3ic4 h PHE -2 N 0.00 0.00 -0.44 4.88 3.57 -1.89 -2.81 116.94 120.26 3ic4 h PHE -2 Ca -0.01 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.49 3ic4 h PHE -2 Cb 1.40 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.14 3ic4 h PHE -2 CO 0.00 0.30 0.00 1.04 -2.23 0.00 0.00 178.31 177.42 3ic4 n GLN -1 N -4.00 3.75 -0.58 1.11 6.02 -0.92 -5.07 117.38 117.69 3ic4 n GLN -1 Ca -0.02 -2.30 0.00 0.00 -0.01 0.00 0.00 57.00 54.67 3ic4 n GLN -1 Cb 0.36 -2.01 0.00 0.00 1.02 0.00 0.00 30.24 29.61 3ic4 n GLN -1 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3ic4 n GLY 0 N 0.54 0.27 0.56 1.08 0.00 -1.06 -5.05 105.19 101.54 3ic4 n GLY 0 Ca 0.20 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.74 3ic4 n GLY 0 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ic4 n ALA 2 N -0.29 -1.00 -0.10 4.61 0.00 -1.26 -5.03 120.51 117.44 3ic4 n ALA 2 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 3ic4 n ALA 2 Cb 0.10 -0.28 -0.04 0.00 0.00 0.00 0.00 19.45 19.23 3ic4 n ALA 2 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3ic4 h GLU 3 N 0.28 0.73 -4.59 0.00 4.39 -1.93 -3.43 114.58 110.03 3ic4 h GLU 3 Ca 0.00 -0.37 -0.53 0.00 0.34 0.00 0.00 59.36 58.81 3ic4 h GLU 3 Cb 0.00 0.00 -0.34 0.00 -0.10 0.00 0.00 28.75 28.32 3ic4 h GLU 3 CO 0.00 0.98 -0.82 0.08 -1.16 0.00 0.00 179.01 178.09 3ic4 s VAL 4 N -4.44 1.19 0.07 3.13 1.01 -1.26 -4.13 120.40 115.98 3ic4 s VAL 4 Ca -0.12 -0.51 0.01 0.00 0.00 0.00 0.00 61.98 61.35 3ic4 s VAL 4 Cb 0.09 -1.09 -0.00 0.00 0.00 0.00 0.00 36.38 35.38 3ic4 s VAL 4 CO 0.83 0.37 0.02 -0.11 0.00 0.00 0.00 175.10 176.21 3ic4 n LEU 5 N 3.83 0.00 -3.64 3.92 7.94 -0.50 -1.29 117.00 127.26 3ic4 n LEU 5 Ca -0.22 -0.50 -0.06 0.00 -1.11 0.00 0.00 56.01 54.11 3ic4 n LEU 5 Cb 0.52 0.14 -0.07 0.00 0.53 0.00 0.00 43.42 44.54 3ic4 n LEU 5 CO 0.25 -0.08 0.49 -0.31 -1.11 0.00 0.00 177.39 176.64 3ic4 s TYR 7 N -1.69 -0.84 0.10 1.96 2.02 0.31 -0.44 117.35 118.77 3ic4 s TYR 7 Ca 0.03 1.73 -0.07 0.00 -0.37 0.00 0.00 57.07 58.39 3ic4 s TYR 7 Cb 0.00 0.49 0.02 0.00 -0.40 0.00 0.00 41.96 42.08 3ic4 s TYR 7 CO 0.02 -0.42 0.33 0.41 -1.57 0.00 0.00 175.55 174.32 3ic4 n GLY 8 N 3.82 1.33 3.45 0.71 0.00 -0.58 -1.84 105.19 112.08 3ic4 n GLY 8 Ca -0.18 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.47 3ic4 n GLY 8 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ic4 s LEU 9 N 0.00 2.62 0.42 0.99 1.43 -1.26 -0.94 118.68 121.94 3ic4 s LEU 9 Ca 0.07 -0.31 0.22 0.00 -1.03 0.00 0.00 54.13 53.08 3ic4 s LEU 9 Cb -0.01 -1.53 0.89 0.00 0.03 0.00 0.00 46.19 45.57 3ic4 s LEU 9 CO 0.03 0.31 1.82 0.77 0.23 0.00 0.00 176.35 179.51 3ic4 h SER 10 N 5.06 0.00 0.25 2.29 4.64 -1.95 -1.99 113.55 121.85 3ic4 h SER 10 Ca -0.46 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 3ic4 h SER 10 Cb 1.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 3ic4 h SER 10 CO 0.49 0.27 -0.16 0.35 -0.87 0.00 0.00 176.83 176.91 3ic4 n THR 11 N -3.50 0.00 -3.40 2.95 -2.24 -1.26 -4.85 114.28 101.97 3ic4 n THR 11 Ca -0.00 -0.11 -0.38 0.00 -2.27 0.00 0.00 64.05 61.29 3ic4 n THR 11 Cb 0.43 0.20 -0.07 0.00 -2.10 0.00 0.00 70.33 68.79 3ic4 n THR 11 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3ic4 h PRO 13 N 7.00 0.00 -0.47 0.00 0.13 -1.91 -0.27 132.00 136.48 3ic4 h PRO 13 Ca -0.39 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.63 3ic4 h PRO 13 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 3ic4 h PRO 13 CO 0.74 0.31 -0.16 0.45 -0.23 0.00 0.00 178.00 179.11 3ic4 h HIS 14 N 0.00 1.07 -0.48 1.56 3.86 -1.95 -1.92 115.15 117.29 3ic4 h HIS 14 Ca -0.00 -0.25 -0.06 0.00 -1.16 0.00 0.00 60.37 58.90 3ic4 h HIS 14 Cb 0.71 -0.25 -0.02 0.00 1.06 0.00 0.00 27.41 28.90 3ic4 h HIS 14 CO 0.00 1.05 0.05 0.00 0.86 0.00 0.00 177.93 179.89 3ic4 h LYS 16 N 0.69 0.22 -0.57 0.00 1.57 -0.97 -0.48 116.57 117.04 3ic4 h LYS 16 Ca 0.14 -0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.92 3ic4 h LYS 16 Cb 0.43 -0.05 -0.03 0.00 0.08 0.00 0.00 32.23 32.67 3ic4 h LYS 16 CO 0.01 0.15 0.37 0.00 -0.57 0.00 0.00 179.45 179.42 3ic4 h ARG 17 N 0.23 0.74 -0.61 3.15 3.08 -1.23 -1.91 114.38 117.83 3ic4 h ARG 17 Ca 0.17 -0.04 -0.05 0.00 0.07 0.00 0.00 59.98 60.12 3ic4 h ARG 17 Cb 0.17 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 3ic4 h ARG 17 CO -0.20 0.49 0.17 1.15 -1.07 0.00 0.00 179.97 180.51 3ic4 h THR 18 N 0.76 1.25 -0.48 2.04 2.02 -1.04 -0.17 112.91 117.29 3ic4 h THR 18 Ca 0.21 -0.87 0.03 0.00 0.77 0.00 0.00 66.41 66.55 3ic4 h THR 18 Cb -0.08 0.65 -0.04 0.00 -1.74 0.00 0.00 68.15 66.95 3ic4 h THR 18 CO -0.05 0.33 0.25 0.25 0.37 0.00 0.00 175.52 176.67 3ic4 h LEU 19 N 0.88 0.38 -1.02 2.58 5.85 -0.86 -1.36 115.31 121.76 3ic4 h LEU 19 Ca 0.19 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.87 3ic4 h LEU 19 Cb 0.32 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 3ic4 h LEU 19 CO -0.00 0.27 -0.02 -0.33 -0.34 0.00 0.00 178.44 178.02 3ic4 h GLU 20 N 0.50 0.68 -0.10 1.25 4.39 -1.05 -0.37 114.58 119.88 3ic4 h GLU 20 Ca 0.20 -0.18 0.03 0.00 0.34 0.00 0.00 59.36 59.75 3ic4 h GLU 20 Cb 0.08 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 28.63 3ic4 h GLU 20 CO -0.13 0.71 -0.05 0.35 -1.16 0.00 0.00 179.01 178.73 3ic4 h PHE 21 N 0.64 -0.13 -0.60 4.33 3.57 -0.46 -1.74 116.94 122.55 3ic4 h PHE 21 Ca 0.13 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.57 3ic4 h PHE 21 Cb 0.43 0.07 -0.03 0.00 2.79 0.00 0.00 35.95 39.22 3ic4 h PHE 21 CO 0.02 -0.09 0.11 -0.07 -2.23 0.00 0.00 178.31 176.05 3ic4 h LEU 22 N -0.05 0.91 -0.46 0.59 3.38 -0.91 -0.78 115.31 117.98 3ic4 h LEU 22 Ca 0.06 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 3ic4 h LEU 22 Cb 0.14 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 3ic4 h LEU 22 CO -0.14 0.90 0.24 0.11 0.09 0.00 0.00 178.44 179.65 3ic4 h LYS 23 N 0.91 0.65 -0.17 1.13 1.57 -0.88 -2.72 116.57 117.06 3ic4 h LYS 23 Ca 0.19 -0.08 -0.11 0.00 -1.87 0.00 0.00 60.65 58.78 3ic4 h LYS 23 Cb 0.37 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 3ic4 h LYS 23 CO 0.01 0.53 -0.36 -0.09 -0.57 0.00 0.00 179.45 178.96 3ic4 h ARG 24 N 0.61 0.36 -0.22 3.15 2.43 -1.06 -3.08 114.38 116.57 3ic4 h ARG 24 Ca 0.16 -0.16 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 3ic4 h ARG 24 Cb 0.07 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.60 3ic4 h ARG 24 CO -0.02 0.68 -0.00 1.49 -1.51 0.00 0.00 179.97 180.60 3ic4 h GLU 25 N 0.31 0.31 0.00 0.20 4.57 -0.83 -3.46 114.58 115.68 3ic4 h GLU 25 Ca 0.03 -0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 3ic4 h GLU 25 Cb 0.78 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.32 3ic4 h GLU 25 CO 0.06 0.34 0.00 0.41 -1.18 0.00 0.00 179.01 178.65 3ic4 n GLY 26 N -1.10 0.72 3.80 1.92 0.00 -1.14 -5.05 105.19 104.33 3ic4 n GLY 26 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 3ic4 n GLY 26 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3ic4 s VAL 27 N -2.15 4.39 0.09 1.61 -7.23 -1.26 -5.03 120.40 110.82 3ic4 s VAL 27 Ca 0.00 1.55 -0.31 0.00 -1.81 0.00 0.00 61.98 61.41 3ic4 s VAL 27 Cb 0.00 -3.92 -0.08 0.00 0.56 0.00 0.00 36.38 32.94 3ic4 s VAL 27 CO 0.00 0.15 1.54 -1.81 -0.31 0.00 0.00 175.10 174.67 3ic4 s ASP 28 N -1.67 6.68 0.11 4.85 1.11 -1.26 -4.91 116.67 121.58 3ic4 s ASP 28 Ca 0.47 2.42 -0.09 0.00 0.18 0.00 0.00 52.55 55.53 3ic4 s ASP 28 Cb -0.17 -2.57 -0.00 0.00 1.07 0.00 0.00 42.92 41.24 3ic4 s ASP 28 CO 0.22 -0.80 0.22 0.72 1.18 0.00 0.00 175.17 176.71 3ic4 s PHE 29 N 1.99 0.17 0.17 4.23 -0.12 -1.26 -4.00 117.98 119.15 3ic4 s PHE 29 Ca 0.70 -0.58 0.10 0.00 -0.05 0.00 0.00 56.93 57.10 3ic4 s PHE 29 Cb -0.39 -0.03 -0.04 0.00 -0.63 0.00 0.00 43.02 41.93 3ic4 s PHE 29 CO 0.31 -0.59 -0.23 -1.21 -0.05 0.00 0.00 175.22 173.45 3ic4 s GLU 30 N -3.88 1.39 -0.03 1.99 0.41 -0.41 -5.02 118.70 113.16 3ic4 s GLU 30 Ca 0.07 -1.42 0.04 0.00 -0.41 0.00 0.00 54.97 53.24 3ic4 s GLU 30 Cb 0.04 -1.68 -0.00 0.00 -1.78 0.00 0.00 34.13 30.72 3ic4 s GLU 30 CO -0.09 0.37 -0.14 0.54 -0.49 0.00 0.00 175.26 175.45 3ic4 s VAL 31 N -1.60 1.15 -0.26 2.63 0.11 -1.26 -4.29 120.40 116.88 3ic4 s VAL 31 Ca 0.17 -0.56 -0.05 0.00 -2.93 0.00 0.00 61.98 58.61 3ic4 s VAL 31 Cb -0.08 -0.99 0.01 0.00 -1.53 0.00 0.00 36.38 33.78 3ic4 s VAL 31 CO 0.08 0.34 0.01 -0.63 -3.33 0.00 0.00 175.10 171.57 3ic4 s ILE 32 N 0.08 3.57 -0.42 7.04 1.01 -1.26 -5.03 121.20 126.18 3ic4 s ILE 32 Ca -0.03 -0.70 -0.21 0.00 0.00 0.00 0.00 60.65 59.71 3ic4 s ILE 32 Cb -0.10 -2.77 0.02 0.00 0.01 0.00 0.00 42.46 39.62 3ic4 s ILE 32 CO 0.01 0.21 0.67 0.26 0.00 0.00 0.00 174.94 176.09 3ic4 s TRP 33 N 1.46 3.07 0.31 3.97 0.23 -1.26 -1.53 118.94 125.19 3ic4 s TRP 33 Ca 0.03 0.07 0.11 0.00 -2.03 0.00 0.00 56.10 54.29 3ic4 s TRP 33 Cb -0.16 -3.37 0.49 0.00 0.03 0.00 0.00 33.47 30.46 3ic4 s TRP 33 CO -0.01 -0.84 1.69 0.82 0.96 0.00 0.00 176.95 179.57 3ic4 h ILE 34 N 5.86 1.38 0.00 2.03 2.04 -1.43 -1.78 117.51 125.60 3ic4 h ILE 34 Ca -0.25 -1.80 0.00 0.00 1.00 0.00 0.00 64.86 63.80 3ic4 h ILE 34 Cb 1.10 1.97 0.00 0.00 -0.74 0.00 0.00 36.82 39.15 3ic4 h ILE 34 CO 0.89 0.51 0.00 -2.24 0.00 0.00 0.00 178.15 177.32 3ic4 h ASP 35 N 0.00 0.00 0.29 1.72 2.03 -1.92 -2.22 116.42 116.32 3ic4 h ASP 35 Ca -0.01 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.29 3ic4 h ASP 35 Cb 0.93 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.43 3ic4 h ASP 35 CO 0.07 0.00 -0.14 0.29 -1.03 0.00 0.00 179.24 178.43 3ic4 n LYS 36 N -3.04 0.81 -3.60 4.15 4.76 -0.67 -4.88 118.16 115.69 3ic4 n LYS 36 Ca -0.00 -0.36 -0.23 0.00 -2.87 0.00 0.00 58.31 54.85 3ic4 n LYS 36 Cb 0.23 -1.49 -0.02 0.00 -1.84 0.00 0.00 35.03 31.91 3ic4 n LYS 36 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3ic4 s LEU 37 N -2.43 4.13 0.04 -0.35 1.43 -0.84 -5.09 118.68 115.57 3ic4 s LEU 37 Ca 0.29 0.32 0.01 0.00 -1.03 0.00 0.00 54.13 53.71 3ic4 s LEU 37 Cb 0.20 -3.15 -0.03 0.00 0.03 0.00 0.00 46.19 43.24 3ic4 s LEU 37 CO 0.47 -0.20 -0.05 -1.61 0.23 0.00 0.00 176.35 175.19 3ic4 s GLU 38 N -4.13 0.51 7.04 1.70 0.41 -1.26 -4.72 118.70 118.26 3ic4 s GLU 38 Ca 0.38 -0.87 0.00 0.00 -0.41 0.00 0.00 54.97 54.07 3ic4 s GLU 38 Cb -0.09 -0.06 0.00 0.00 -1.78 0.00 0.00 34.13 32.19 3ic4 s GLU 38 CO 0.33 -0.02 0.00 0.41 -0.49 0.00 0.00 175.26 175.49 3ic4 n GLY 39 N 1.07 2.91 0.21 -1.39 0.00 -1.26 -2.55 105.19 104.19 3ic4 n GLY 39 Ca -0.20 -0.28 -0.02 0.00 0.00 0.00 0.00 46.02 45.52 3ic4 n GLY 39 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3ic4 h GLU 40 N 0.00 0.31 -0.53 1.61 4.39 -1.99 -1.59 114.58 116.78 3ic4 h GLU 40 Ca 0.00 -0.13 -0.04 0.00 0.34 0.00 0.00 59.36 59.54 3ic4 h GLU 40 Cb 0.00 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.61 3ic4 h GLU 40 CO 0.00 0.60 0.18 1.49 -1.16 0.00 0.00 179.01 180.12 3ic4 h GLU 41 N 0.27 0.81 -0.32 2.33 4.81 -1.92 -0.04 114.58 120.52 3ic4 h GLU 41 Ca 0.03 -0.17 -0.01 0.00 -0.13 0.00 0.00 59.36 59.09 3ic4 h GLU 41 Cb 0.71 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.95 3ic4 h GLU 41 CO 0.05 0.74 0.17 -0.09 -0.73 0.00 0.00 179.01 179.16 3ic4 h ARG 42 N 0.72 0.45 -1.00 1.92 2.43 -1.21 -2.43 114.38 115.27 3ic4 h ARG 42 Ca 0.17 -0.06 0.02 0.00 -0.81 0.00 0.00 59.98 59.31 3ic4 h ARG 42 Cb 0.26 -0.09 -0.05 0.00 -0.42 0.00 0.00 29.97 29.67 3ic4 h ARG 42 CO -0.01 0.39 0.66 0.87 -1.51 0.00 0.00 179.97 180.37 3ic4 h LYS 43 N 0.40 1.29 -0.60 0.20 1.57 -1.04 -0.03 116.57 118.35 3ic4 h LYS 43 Ca 0.11 -0.08 -0.05 0.00 -1.87 0.00 0.00 60.65 58.77 3ic4 h LYS 43 Cb 0.07 -0.29 -0.03 0.00 0.08 0.00 0.00 32.23 32.07 3ic4 h LYS 43 CO -0.02 0.85 0.19 -0.22 -0.57 0.00 0.00 179.45 179.68 3ic4 h LYS 44 N 1.33 0.93 -0.38 3.15 3.64 -0.84 -1.35 116.57 123.05 3ic4 h LYS 44 Ca 0.38 -0.20 -0.15 0.00 -1.27 0.00 0.00 60.65 59.40 3ic4 h LYS 44 Cb -0.10 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.58 3ic4 h LYS 44 CO -0.10 0.83 -0.37 0.28 -2.27 0.00 0.00 179.45 177.83 3ic4 h VAL 45 N 0.85 1.27 -0.65 2.00 2.07 -0.99 -1.13 116.25 119.68 3ic4 h VAL 45 Ca 0.19 -1.54 0.04 0.00 0.82 0.00 0.00 66.70 66.21 3ic4 h VAL 45 Cb 0.29 1.37 -0.05 0.00 -1.52 0.00 0.00 31.29 31.38 3ic4 h VAL 45 CO -0.01 0.51 0.39 0.40 0.02 0.00 0.00 177.57 178.88 3ic4 h ILE 46 N 0.74 1.03 -0.17 4.57 2.04 -0.82 -0.48 117.51 124.42 3ic4 h ILE 46 Ca 0.06 -0.25 -0.10 0.00 1.00 0.00 0.00 64.86 65.57 3ic4 h ILE 46 Cb 0.95 0.23 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 3ic4 h ILE 46 CO 0.09 0.13 -0.33 -0.33 0.00 0.00 0.00 178.15 177.72 3ic4 h GLU 47 N 0.74 0.35 -0.24 2.37 4.39 -1.06 -2.16 114.58 118.95 3ic4 h GLU 47 Ca 0.28 -0.14 -0.02 0.00 0.34 0.00 0.00 59.36 59.81 3ic4 h GLU 47 Cb 0.09 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.72 3ic4 h GLU 47 CO -0.14 0.64 0.06 -0.22 -1.16 0.00 0.00 179.01 178.19 3ic4 h LYS 48 N 0.30 0.39 -0.66 2.33 1.63 -0.57 -0.38 116.57 119.61 3ic4 h LYS 48 Ca 0.04 -0.09 0.11 0.00 -0.85 0.00 0.00 60.65 59.86 3ic4 h LYS 48 Cb 0.73 -0.05 -0.08 0.00 -0.60 0.00 0.00 32.23 32.22 3ic4 h LYS 48 CO 0.06 0.49 0.24 0.28 -3.45 0.00 0.00 179.45 177.07 3ic4 h VAL 49 N 0.22 0.71 -0.61 2.00 2.07 -0.98 -1.77 116.25 117.89 3ic4 h VAL 49 Ca 0.08 -0.14 -0.08 0.00 0.82 0.00 0.00 66.70 67.38 3ic4 h VAL 49 Cb 0.28 0.28 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 3ic4 h VAL 49 CO 0.00 0.07 0.06 -0.74 0.02 0.00 0.00 177.57 176.98 3ic4 h HIS 50 N 0.40 1.09 0.00 1.57 -0.00 -1.09 -1.02 115.15 116.10 3ic4 h HIS 50 Ca 0.35 -0.16 -0.03 0.00 -0.00 0.00 0.00 60.37 60.52 3ic4 h HIS 50 Cb 0.48 -0.30 -0.00 0.00 -0.00 0.00 0.00 27.41 27.58 3ic4 h HIS 50 CO -0.18 0.94 -0.16 0.66 -0.00 0.00 0.00 177.93 179.18 3ic4 h SER 51 N 0.95 0.00 0.00 3.26 4.64 -0.28 0.11 113.55 122.23 3ic4 h SER 51 Ca 0.18 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.41 3ic4 h SER 51 Cb 0.46 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 3ic4 h SER 51 CO 0.02 0.16 -0.58 0.40 -0.87 0.00 0.00 176.83 175.96 3ic4 h ILE 52 N 0.00 1.07 0.00 0.95 2.04 -0.84 -3.42 117.51 117.31 3ic4 h ILE 52 Ca -0.00 -2.01 0.00 0.00 1.00 0.00 0.00 64.86 63.85 3ic4 h ILE 52 Cb 0.51 2.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.81 3ic4 h ILE 52 CO 0.02 0.36 -1.44 -1.54 0.00 0.00 0.00 178.15 175.55 3ic4 n SER 53 N -4.55 0.53 0.00 1.72 3.41 -0.43 -4.95 113.62 109.34 3ic4 n SER 53 Ca -0.18 -0.49 0.00 0.00 -0.26 0.00 0.00 58.87 57.94 3ic4 n SER 53 Cb 0.50 1.41 0.00 0.00 -0.26 0.00 0.00 64.21 65.86 3ic4 n SER 53 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ic4 n GLY 54 N 1.38 0.61 3.47 5.00 0.00 0.37 -5.00 105.19 111.02 3ic4 n GLY 54 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 3ic4 n GLY 54 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3ic4 s SER 55 N -2.39 2.59 -0.45 1.61 1.04 -1.26 -5.02 113.70 109.82 3ic4 s SER 55 Ca 0.00 -1.36 0.04 0.00 0.48 0.00 0.00 55.95 55.11 3ic4 s SER 55 Cb 0.00 -0.13 0.50 0.00 0.10 0.00 0.00 66.02 66.49 3ic4 s SER 55 CO 0.00 -0.56 1.67 -1.22 0.98 0.00 0.00 173.24 174.11 3ic4 n TYR 56 N -0.71 2.55 -4.11 5.02 4.01 -1.26 -3.53 117.16 119.13 3ic4 n TYR 56 Ca -0.03 -2.30 -0.22 0.00 -0.16 0.00 0.00 57.90 55.18 3ic4 n TYR 56 Cb 0.66 -0.87 -0.06 0.00 -0.31 0.00 0.00 39.34 38.77 3ic4 n TYR 56 CO 0.00 0.00 0.00 -1.12 -0.46 0.00 0.00 176.86 175.28 3ic4 s SER 57 N -2.36 4.91 0.08 7.72 0.01 -1.26 -5.09 113.70 117.71 3ic4 s SER 57 Ca 0.55 -0.59 -0.02 0.00 1.31 0.00 0.00 55.95 57.21 3ic4 s SER 57 Cb 0.46 -0.94 -0.04 0.00 0.21 0.00 0.00 66.02 65.71 3ic4 s SER 57 CO 0.02 -0.17 0.02 0.68 0.41 0.00 0.00 173.24 174.20 3ic4 s VAL 58 N -2.32 0.17 0.56 3.43 -7.23 -1.26 -4.60 120.40 109.16 3ic4 s VAL 58 Ca 0.35 -1.78 -0.18 0.00 -1.81 0.00 0.00 61.98 58.57 3ic4 s VAL 58 Cb -0.05 -1.67 -0.05 0.00 0.56 0.00 0.00 36.38 35.17 3ic4 s VAL 58 CO 0.23 -0.79 1.07 -2.16 -0.31 0.00 0.00 175.10 173.14 3ic4 s PRO 59 N -3.96 3.40 -0.09 4.82 0.04 -1.26 -4.75 135.00 133.21 3ic4 s PRO 59 Ca 0.12 1.35 0.03 0.00 0.04 0.00 0.00 61.00 62.54 3ic4 s PRO 59 Cb 0.07 -2.03 0.01 0.00 0.04 0.00 0.00 34.50 32.59 3ic4 s PRO 59 CO -0.06 -0.76 -0.17 0.08 0.04 0.00 0.00 177.00 176.12 3ic4 s VAL 60 N -2.17 1.56 -0.12 -0.36 1.01 -0.77 -0.66 120.40 118.89 3ic4 s VAL 60 Ca 0.67 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.95 3ic4 s VAL 60 Cb -0.18 -1.39 -0.00 0.00 0.00 0.00 0.00 36.38 34.81 3ic4 s VAL 60 CO 0.31 0.45 -0.19 -0.69 0.00 0.00 0.00 175.10 174.97 3ic4 s VAL 61 N 0.60 2.46 -0.10 2.92 1.01 -0.38 -0.53 120.40 126.37 3ic4 s VAL 61 Ca -0.15 -0.87 0.04 0.00 0.00 0.00 0.00 61.98 61.00 3ic4 s VAL 61 Cb -0.16 -1.99 -0.00 0.00 0.00 0.00 0.00 36.38 34.22 3ic4 s VAL 61 CO 0.05 0.54 -0.22 -0.69 0.00 0.00 0.00 175.10 174.77 3ic4 s VAL 62 N 0.44 2.21 -0.14 2.92 1.01 0.41 -0.63 120.40 126.62 3ic4 s VAL 62 Ca -0.14 -0.97 -0.03 0.00 0.00 0.00 0.00 61.98 60.85 3ic4 s VAL 62 Cb -0.17 -1.85 0.05 0.00 0.00 0.00 0.00 36.38 34.41 3ic4 s VAL 62 CO 0.06 0.56 0.03 -0.75 0.00 0.00 0.00 175.10 175.00 3ic4 s LYS 63 N 0.29 0.54 7.81 2.72 2.20 -0.64 -1.41 119.74 131.26 3ic4 s LYS 63 Ca -0.16 -0.16 0.00 0.00 -0.36 0.00 0.00 55.97 55.28 3ic4 s LYS 63 Cb -0.17 -1.61 0.00 0.00 -1.51 0.00 0.00 37.83 34.53 3ic4 s LYS 63 CO 0.08 -0.51 0.00 0.41 -0.36 0.00 0.00 175.35 174.97 3ic4 n GLY 64 N 5.12 3.48 0.92 5.54 0.00 -1.26 -1.86 105.19 117.12 3ic4 n GLY 64 Ca -0.08 -0.10 0.10 0.00 0.00 0.00 0.00 46.02 45.95 3ic4 n GLY 64 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3ic4 n ASP 65 N 6.60 2.72 -4.69 1.61 8.00 -1.26 -4.93 116.55 124.59 3ic4 n ASP 65 Ca 0.00 -1.91 -0.25 0.00 0.71 0.00 0.00 54.79 53.34 3ic4 n ASP 65 Cb 0.00 -0.24 -0.07 0.00 -0.02 0.00 0.00 41.12 40.79 3ic4 n ASP 65 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 3ic4 s LYS 66 N -1.52 2.48 0.13 -1.24 1.02 -0.78 -5.14 119.74 114.70 3ic4 s LYS 66 Ca 0.36 -1.18 -0.11 0.00 0.02 0.00 0.00 55.97 55.06 3ic4 s LYS 66 Cb 0.20 -2.34 0.01 0.00 -0.52 0.00 0.00 37.83 35.17 3ic4 s LYS 66 CO 0.28 0.42 0.30 -3.38 -0.92 0.00 0.00 175.35 172.04 3ic4 s HIS 67 N -1.98 0.15 -0.07 3.18 -3.43 -1.26 -1.61 115.29 110.27 3ic4 s HIS 67 Ca 0.30 -0.53 0.03 0.00 -0.80 0.00 0.00 55.06 54.06 3ic4 s HIS 67 Cb -0.08 0.04 0.00 0.00 -1.43 0.00 0.00 32.58 31.11 3ic4 s HIS 67 CO 0.20 -0.67 -0.17 0.08 -2.00 0.00 0.00 174.74 172.17 3ic4 s VAL 68 N -3.89 1.51 -0.23 -5.38 1.01 0.20 -4.98 120.40 108.63 3ic4 s VAL 68 Ca 0.10 -0.72 -0.06 0.00 0.00 0.00 0.00 61.98 61.30 3ic4 s VAL 68 Cb 0.03 -1.33 -0.02 0.00 0.00 0.00 0.00 36.38 35.06 3ic4 s VAL 68 CO -0.06 0.44 0.02 -0.22 0.00 0.00 0.00 175.10 175.28 3ic4 s LEU 69 N 0.36 3.23 0.00 3.92 2.96 -1.26 -1.25 118.68 126.64 3ic4 s LEU 69 Ca -0.12 -0.27 0.00 0.00 -0.22 0.00 0.00 54.13 53.52 3ic4 s LEU 69 Cb -0.15 -1.85 0.00 0.00 0.50 0.00 0.00 46.19 44.69 3ic4 s LEU 69 CO 0.05 -0.02 0.00 0.61 -1.32 0.00 0.00 176.35 175.67 3ic4 n GLY 70 N 4.79 1.13 3.57 7.98 0.00 0.16 -4.88 105.19 117.95 3ic4 n GLY 70 Ca -0.17 -1.81 -0.42 0.00 0.00 0.00 0.00 46.02 43.62 3ic4 n GLY 70 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3ic4 s TYR 71 N -2.90 2.38 -0.11 1.61 5.04 -1.26 -4.86 117.35 117.24 3ic4 s TYR 71 Ca 0.00 0.35 -0.03 0.00 -2.44 0.00 0.00 57.07 54.95 3ic4 s TYR 71 Cb 0.00 -4.48 0.05 0.00 0.35 0.00 0.00 41.96 37.88 3ic4 s TYR 71 CO 0.00 -1.87 0.07 1.21 -1.34 0.00 0.00 175.55 173.62 3ic4 s ASN 72 N 3.88 1.83 0.15 4.32 3.84 -1.26 -5.05 114.94 122.65 3ic4 s ASN 72 Ca 0.46 -0.30 -0.12 0.00 0.21 0.00 0.00 52.86 53.11 3ic4 s ASN 72 Cb -0.09 -0.23 0.02 0.00 -0.55 0.00 0.00 41.25 40.40 3ic4 s ASN 72 CO 0.23 -0.30 1.59 -0.33 -2.79 0.00 0.00 177.10 175.50 3ic4 h GLU 73 N 8.41 0.90 -0.19 0.43 5.08 -1.99 -0.66 114.58 126.56 3ic4 h GLU 73 Ca -0.14 -0.31 0.00 0.00 -1.00 0.00 0.00 59.36 57.91 3ic4 h GLU 73 Cb 1.13 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 3ic4 h GLU 73 CO 0.23 0.95 0.12 0.93 -1.00 0.00 0.00 179.01 180.24 3ic4 h GLU 74 N 0.76 0.26 -0.53 2.33 3.07 -1.99 -0.22 114.58 118.25 3ic4 h GLU 74 Ca 0.13 -0.02 -0.09 0.00 -0.50 0.00 0.00 59.36 58.89 3ic4 h GLU 74 Cb 0.57 -0.06 -0.02 0.00 -0.84 0.00 0.00 28.75 28.41 3ic4 h GLU 74 CO 0.03 0.19 -0.01 0.87 -1.40 0.00 0.00 179.01 178.70 3ic4 h LYS 75 N 0.24 0.91 -0.43 2.33 1.57 -1.95 -1.35 116.57 117.89 3ic4 h LYS 75 Ca 0.07 -0.27 -0.07 0.00 -1.87 0.00 0.00 60.65 58.51 3ic4 h LYS 75 Cb -0.00 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 3ic4 h LYS 75 CO -0.01 0.91 -0.02 -0.07 -0.57 0.00 0.00 179.45 179.68 3ic4 h LEU 76 N 0.84 0.77 -0.42 2.94 3.38 -0.90 -0.57 115.31 121.34 3ic4 h LEU 76 Ca 0.15 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 3ic4 h LEU 76 Cb 0.51 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 3ic4 h LEU 76 CO 0.03 0.90 0.24 0.11 0.09 0.00 0.00 178.44 179.81 3ic4 h LYS 77 N 0.61 0.57 -0.61 1.13 1.57 -0.84 -1.36 116.57 117.64 3ic4 h LYS 77 Ca 0.12 -0.06 0.03 0.00 -1.87 0.00 0.00 60.65 58.87 3ic4 h LYS 77 Cb 0.52 -0.12 -0.04 0.00 0.08 0.00 0.00 32.23 32.68 3ic4 h LYS 77 CO 0.03 0.44 0.37 1.49 -0.57 0.00 0.00 179.45 181.20 3ic4 h GLU 78 N 0.55 0.71 -0.20 3.15 4.57 -1.13 0.82 114.58 123.05 3ic4 h GLU 78 Ca 0.15 -0.04 0.01 0.00 -1.18 0.00 0.00 59.36 58.30 3ic4 h GLU 78 Cb 0.02 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 28.43 3ic4 h GLU 78 CO -0.03 0.47 0.09 1.25 -1.18 0.00 0.00 179.01 179.61 3ic4 h LEU 79 N 0.73 0.14 0.02 1.64 5.85 -0.75 0.34 115.31 123.28 3ic4 h LEU 79 Ca 0.25 0.01 -0.27 0.00 0.84 0.00 0.00 57.88 58.71 3ic4 h LEU 79 Cb 0.04 -0.02 0.01 0.00 0.37 0.00 0.00 40.66 41.06 3ic4 h LEU 79 CO -0.11 0.11 -1.15 0.40 -0.34 0.00 0.00 178.44 177.35 3ic4 h ILE 80 N 0.20 1.37 0.03 4.05 1.08 -0.94 -3.37 117.51 119.94 3ic4 h ILE 80 Ca 0.08 -2.60 -0.38 0.00 -0.39 0.00 0.00 64.86 61.57 3ic4 h ILE 80 Cb 0.02 2.67 -0.06 0.00 -3.07 0.00 0.00 36.82 36.38 3ic4 h ILE 80 CO -0.06 0.78 -2.30 0.54 -0.69 0.00 0.00 178.15 176.42 3ic4 n ARG 81 N -3.71 0.68 0.00 2.37 1.74 0.25 -5.10 116.66 112.90 3ic4 n ARG 81 Ca -0.10 0.17 0.12 0.00 -0.77 0.00 0.00 57.85 57.27 3ic4 n ARG 81 Cb 0.95 -1.58 0.72 0.00 -1.02 0.00 0.00 32.46 31.53 3ic4 n ARG 81 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52