#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i22 s VAL 2 N 0.00 3.49 0.58 0.58 1.01 -1.26 -0.87 120.40 123.93 1i22 s VAL 2 Ca 0.00 -0.90 -0.12 0.00 0.00 0.00 0.00 61.98 60.96 1i22 s VAL 2 Cb 0.00 -2.82 -0.05 0.00 0.00 0.00 0.00 36.38 33.51 1i22 s VAL 2 CO 0.00 0.08 1.00 -0.36 0.00 0.00 0.00 175.10 175.82 1i22 s PHE 3 N 1.41 3.59 0.30 5.22 0.08 0.68 -4.99 117.98 124.27 1i22 s PHE 3 Ca 0.01 1.28 -0.12 0.00 0.12 0.00 0.00 56.93 58.21 1i22 s PHE 3 Cb -0.17 -2.69 -0.08 0.00 -0.57 0.00 0.00 43.02 39.50 1i22 s PHE 3 CO -0.00 -0.58 0.67 -1.21 -0.10 0.00 0.00 175.22 173.99 1i22 s GLU 4 N -4.90 3.90 0.01 0.44 0.41 -1.26 -4.91 118.70 112.39 1i22 s GLU 4 Ca 0.55 0.49 -0.03 0.00 -0.41 0.00 0.00 54.97 55.58 1i22 s GLU 4 Cb -0.11 -2.51 -0.01 0.00 -1.78 0.00 0.00 34.13 29.73 1i22 s GLU 4 CO 0.48 0.20 0.93 -2.13 -0.49 0.00 0.00 175.26 174.25 1i22 n ARG 5 N -0.38 -0.04 0.26 1.61 0.63 -1.26 -1.23 116.66 116.25 1i22 n ARG 5 Ca 0.02 0.93 0.09 0.00 -0.92 0.00 0.00 57.85 57.97 1i22 n ARG 5 Cb 0.53 -1.39 0.66 0.00 0.45 0.00 0.00 32.46 32.71 1i22 n ARG 5 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1i22 h GLU 7 N 0.00 0.81 -0.50 0.00 4.81 -1.82 -2.03 114.58 115.85 1i22 h GLU 7 Ca -0.00 -0.46 -0.07 0.00 -0.13 0.00 0.00 59.36 58.70 1i22 h GLU 7 Cb 0.13 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.52 1i22 h GLU 7 CO 0.01 1.10 0.04 1.25 -0.73 0.00 0.00 179.01 180.68 1i22 h LEU 8 N 0.65 0.83 -0.16 1.64 5.85 -0.20 -2.11 115.31 121.80 1i22 h LEU 8 Ca 0.04 -0.28 0.04 0.00 0.84 0.00 0.00 57.88 58.52 1i22 h LEU 8 Cb 1.04 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.80 1i22 h LEU 8 CO 0.10 0.90 -0.11 0.00 -0.34 0.00 0.00 178.44 179.00 1i22 h ALA 9 N 0.95 0.02 -0.44 1.25 0.00 -1.16 0.18 119.26 120.06 1i22 h ALA 9 Ca 0.15 0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.99 1i22 h ALA 9 Cb 0.45 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1i22 h ALA 9 CO 0.02 -0.55 -0.23 0.00 0.00 0.00 0.00 179.25 178.49 1i22 h ARG 10 N -0.11 0.91 -0.40 0.00 3.08 -1.37 -1.93 114.38 114.57 1i22 h ARG 10 Ca 0.10 -0.39 -0.02 0.00 0.07 0.00 0.00 59.98 59.73 1i22 h ARG 10 Cb 0.25 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.25 1i22 h ARG 10 CO -0.23 1.05 0.15 1.15 -1.07 0.00 0.00 179.97 181.02 1i22 h THR 11 N 0.79 1.20 -0.75 2.04 2.02 -1.05 -0.49 112.91 116.66 1i22 h THR 11 Ca 0.10 -0.63 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 1i22 h THR 11 Cb 0.79 0.86 -0.04 0.00 -1.74 0.00 0.00 68.15 68.03 1i22 h THR 11 CO 0.07 0.23 0.41 -0.07 0.37 0.00 0.00 175.52 176.52 1i22 h LEU 12 N 0.50 0.93 0.09 2.58 3.38 -0.83 0.05 115.31 122.00 1i22 h LEU 12 Ca 0.13 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1i22 h LEU 12 Cb 0.20 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.72 1i22 h LEU 12 CO -0.01 0.75 -0.04 0.50 0.09 0.00 0.00 178.44 179.73 1i22 h LYS 13 N 1.05 -0.12 -1.00 1.13 1.63 -1.14 -0.18 116.57 117.95 1i22 h LYS 13 Ca 0.27 0.01 0.19 0.00 -0.85 0.00 0.00 60.65 60.26 1i22 h LYS 13 Cb 0.03 0.03 -0.10 0.00 -0.60 0.00 0.00 32.23 31.59 1i22 h LYS 13 CO -0.04 0.07 0.61 0.00 -3.45 0.00 0.00 179.45 176.64 1i22 h ARG 14 N -0.28 0.72 0.00 1.90 3.08 -0.74 -0.18 114.38 118.87 1i22 h ARG 14 Ca -0.01 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.99 1i22 h ARG 14 Cb 0.24 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.13 1i22 h ARG 14 CO 0.02 0.48 0.00 1.28 -1.07 0.00 0.00 179.97 180.68 1i22 n LEU 15 N -4.72 0.00 0.00 3.04 4.77 -0.03 -4.88 117.00 115.18 1i22 n LEU 15 Ca 0.23 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.21 1i22 n LEU 15 Cb 0.57 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 1i22 n LEU 15 CO 0.23 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.90 1i22 n GLY 16 N 0.79 0.68 0.06 -0.72 0.00 -0.08 -4.99 105.19 100.93 1i22 n GLY 16 Ca 0.15 -0.60 0.12 0.00 0.00 0.00 0.00 46.02 45.69 1i22 n GLY 16 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1i22 n MET 17 N -2.47 0.31 -2.08 1.61 2.81 -0.13 -4.46 117.12 112.70 1i22 n MET 17 Ca 0.00 0.06 -0.43 0.00 -1.81 0.00 0.00 57.70 55.53 1i22 n MET 17 Cb 0.02 -1.67 -0.03 0.00 -0.71 0.00 0.00 33.22 30.83 1i22 n MET 17 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1i22 s ASP 18 N -4.21 5.96 0.00 7.83 2.15 -1.26 -2.67 116.67 124.47 1i22 s ASP 18 Ca 0.05 1.13 0.00 0.00 0.43 0.00 0.00 52.55 54.16 1i22 s ASP 18 Cb 0.13 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.22 1i22 s ASP 18 CO 0.75 -1.69 0.00 0.61 -0.17 0.00 0.00 175.17 174.67 1i22 n GLY 19 N 5.36 0.54 3.67 2.66 0.00 0.12 -4.84 105.19 112.69 1i22 n GLY 19 Ca 0.21 -0.20 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 1i22 n GLY 19 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1i22 s TYR 20 N -2.00 1.49 -1.36 1.61 5.04 -1.09 -1.52 117.35 119.52 1i22 s TYR 20 Ca 0.00 -0.35 -0.04 0.00 -2.44 0.00 0.00 57.07 54.24 1i22 s TYR 20 Cb 0.00 -4.23 0.02 0.00 0.35 0.00 0.00 41.96 38.10 1i22 s TYR 20 CO 0.00 -5.39 0.29 0.54 -1.34 0.00 0.00 175.55 169.64 1i22 n ARG 21 N 7.10 -3.15 -1.01 4.97 5.12 -1.26 -1.37 116.66 127.05 1i22 n ARG 21 Ca 0.19 0.71 -0.00 0.00 -1.93 0.00 0.00 57.85 56.82 1i22 n ARG 21 Cb 0.40 -5.42 -0.00 0.00 -1.16 0.00 0.00 32.46 26.29 1i22 n ARG 21 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1i22 n GLY 22 N -1.12 0.46 3.61 -0.13 0.00 -0.58 -5.04 105.19 102.40 1i22 n GLY 22 Ca -0.12 -0.10 -0.40 0.00 0.00 0.00 0.00 46.02 45.40 1i22 n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1i22 s ILE 23 N -1.91 5.09 0.72 -0.61 1.01 -0.47 -4.89 121.20 120.13 1i22 s ILE 23 Ca 0.00 0.82 -0.11 0.00 0.00 0.00 0.00 60.65 61.36 1i22 s ILE 23 Cb 0.00 -3.80 0.02 0.00 0.01 0.00 0.00 42.46 38.69 1i22 s ILE 23 CO 0.00 0.10 1.07 -0.94 0.00 0.00 0.00 174.94 175.17 1i22 s SER 24 N 1.56 5.19 0.24 3.58 1.04 -1.26 0.12 113.70 124.18 1i22 s SER 24 Ca 0.20 1.48 -0.04 0.00 0.48 0.00 0.00 55.95 58.07 1i22 s SER 24 Cb -0.16 -2.32 0.41 0.00 0.10 0.00 0.00 66.02 64.05 1i22 s SER 24 CO 0.09 -1.54 1.79 0.25 0.98 0.00 0.00 173.24 174.81 1i22 h LEU 25 N -0.79 0.60 -1.49 2.42 5.85 -1.88 -0.83 115.31 119.18 1i22 h LEU 25 Ca -0.45 0.06 0.03 0.00 0.84 0.00 0.00 57.88 58.36 1i22 h LEU 25 Cb 1.23 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 42.18 1i22 h LEU 25 CO 0.58 0.32 0.37 0.00 -0.34 0.00 0.00 178.44 179.38 1i22 h ALA 26 N 1.47 1.70 -0.46 1.25 0.00 -1.92 -0.56 119.26 120.73 1i22 h ALA 26 Ca 0.40 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.20 1i22 h ALA 26 Cb 0.43 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1i22 h ALA 26 CO -0.28 0.25 -0.02 -0.91 0.00 0.00 0.00 179.25 178.29 1i22 h ASN 27 N 0.67 0.82 -0.63 0.00 2.35 -1.48 -0.56 115.58 116.75 1i22 h ASN 27 Ca 0.22 -0.32 -0.10 0.00 -0.55 0.00 0.00 56.30 55.56 1i22 h ASN 27 Cb 0.07 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.19 1i22 h ASN 27 CO -0.06 0.94 0.02 -0.50 -1.65 0.00 0.00 177.43 176.19 1i22 h TRP 28 N 0.68 1.19 -0.64 1.19 4.06 -1.13 -1.41 115.95 119.88 1i22 h TRP 28 Ca 0.13 -0.20 -0.05 0.00 2.06 0.00 0.00 58.89 60.83 1i22 h TRP 28 Cb 0.54 -0.31 -0.03 0.00 -1.00 0.00 0.00 29.16 28.36 1i22 h TRP 28 CO 0.04 1.03 0.21 0.52 -3.56 0.00 0.00 178.44 176.68 1i22 h MET 29 N 1.00 1.00 -0.73 0.49 2.86 -0.98 -0.62 114.93 117.95 1i22 h MET 29 Ca 0.18 -0.21 -0.04 0.00 -2.06 0.00 0.00 59.70 57.56 1i22 h MET 29 Cb 0.54 -0.15 -0.03 0.00 0.06 0.00 0.00 31.60 32.02 1i22 h MET 29 CO 0.03 0.87 0.28 0.00 1.06 0.00 0.00 176.91 179.15 1i22 h LEU 31 N 1.06 0.38 -0.89 0.00 5.85 -0.65 -2.31 115.31 118.75 1i22 h LEU 31 Ca 0.24 -0.23 -0.06 0.00 0.84 0.00 0.00 57.88 58.68 1i22 h LEU 31 Cb 0.22 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.12 1i22 h LEU 31 CO -0.02 0.51 0.18 0.00 -0.34 0.00 0.00 178.44 178.77 1i22 h ALA 32 N 0.88 1.10 0.26 1.25 0.00 -0.90 -0.65 119.26 121.20 1i22 h ALA 32 Ca 0.08 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1i22 h ALA 32 Cb 0.28 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1i22 h ALA 32 CO 0.00 0.61 -0.13 -0.22 0.00 0.00 0.00 179.25 179.51 1i22 h LYS 33 N 0.96 -0.34 -0.04 0.00 1.63 -0.84 0.58 116.57 118.52 1i22 h LYS 33 Ca 0.21 0.02 -0.11 0.00 -0.85 0.00 0.00 60.65 59.92 1i22 h LYS 33 Cb 0.31 0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 32.00 1i22 h LYS 33 CO -0.00 -0.22 -0.50 -1.49 -3.45 0.00 0.00 179.45 173.79 1i22 h TRP 34 N -0.37 0.14 0.04 1.91 4.06 -1.32 -0.24 115.95 120.17 1i22 h TRP 34 Ca -0.04 -0.04 -0.23 0.00 2.06 0.00 0.00 58.89 60.64 1i22 h TRP 34 Cb 0.28 -0.03 -0.00 0.00 -1.00 0.00 0.00 29.16 28.41 1i22 h TRP 34 CO -0.06 0.59 -1.01 0.93 -3.56 0.00 0.00 178.44 175.34 1i22 h GLU 35 N 0.09 0.32 0.00 0.49 4.39 -0.96 -3.42 114.58 115.49 1i22 h GLU 35 Ca 0.00 -0.39 0.00 0.00 0.34 0.00 0.00 59.36 59.31 1i22 h GLU 35 Cb 0.92 0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.69 1i22 h GLU 35 CO 0.07 1.10 0.00 -1.13 -1.16 0.00 0.00 179.01 177.89 1i22 n SER 36 N -3.66 0.00 -0.74 1.42 3.41 0.14 -4.84 113.62 109.35 1i22 n SER 36 Ca -0.06 -0.86 -0.10 0.00 -0.26 0.00 0.00 58.87 57.59 1i22 n SER 36 Cb 0.88 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.79 1i22 n SER 36 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i22 n GLY 37 N 0.00 1.10 2.14 5.00 0.00 -0.10 -1.96 105.19 111.37 1i22 n GLY 37 Ca 0.00 -0.44 -0.05 0.00 0.00 0.00 0.00 46.02 45.53 1i22 n GLY 37 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1i22 n TYR 38 N -2.64 -0.05 -3.76 1.61 0.53 -1.18 -4.75 117.16 106.92 1i22 n TYR 38 Ca -0.10 0.00 -0.36 0.00 -1.02 0.00 0.00 57.90 56.42 1i22 n TYR 38 Cb 0.35 -1.35 -0.11 0.00 -1.03 0.00 0.00 39.34 37.21 1i22 n TYR 38 CO 0.00 0.00 0.00 1.21 -1.02 0.00 0.00 176.86 177.05 1i22 s ASN 39 N -2.91 5.61 0.35 7.72 3.84 -0.83 -0.23 114.94 128.49 1i22 s ASN 39 Ca 0.00 -0.05 0.27 0.00 0.21 0.00 0.00 52.86 53.29 1i22 s ASN 39 Cb 0.00 -2.01 1.16 0.00 -0.55 0.00 0.00 41.25 39.85 1i22 s ASN 39 CO 0.00 0.02 1.80 0.71 -2.79 0.00 0.00 177.10 176.84 1i22 h THR 40 N 5.28 0.00 -0.51 -5.21 1.35 -1.33 -2.88 112.91 109.61 1i22 h THR 40 Ca -0.37 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.24 1i22 h THR 40 Cb 1.18 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 68.62 1i22 h THR 40 CO 0.61 0.00 0.00 0.54 -0.25 0.00 0.00 175.52 176.42 1i22 n ARG 41 N -2.47 2.57 -1.79 4.72 1.74 -1.26 -4.11 116.66 116.06 1i22 n ARG 41 Ca 0.01 -2.36 -0.38 0.00 -0.77 0.00 0.00 57.85 54.35 1i22 n ARG 41 Cb 0.22 -1.48 0.04 0.00 -1.02 0.00 0.00 32.46 30.22 1i22 n ARG 41 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1i22 s ALA 42 N -1.16 2.80 0.08 7.54 0.00 -1.09 -4.81 121.76 125.10 1i22 s ALA 42 Ca 0.39 1.32 -0.08 0.00 0.00 0.00 0.00 51.96 53.59 1i22 s ALA 42 Cb 0.21 -3.56 -0.00 0.00 0.00 0.00 0.00 23.12 19.77 1i22 s ALA 42 CO 0.29 -1.38 0.17 0.95 0.00 0.00 0.00 175.76 175.79 1i22 s THR 43 N -1.31 0.14 -0.19 0.00 -4.23 -1.26 -1.59 115.64 107.19 1i22 s THR 43 Ca 0.72 -1.18 -0.09 0.00 -1.18 0.00 0.00 61.69 59.96 1i22 s THR 43 Cb -0.40 -1.27 0.08 0.00 1.34 0.00 0.00 72.50 72.25 1i22 s THR 43 CO 0.47 -0.65 0.44 0.21 -0.54 0.00 0.00 174.62 174.54 1i22 s ASN 44 N -2.72 -0.44 -0.18 3.99 2.47 -0.56 -4.97 114.94 112.54 1i22 s ASN 44 Ca 0.03 0.99 -0.13 0.00 0.42 0.00 0.00 52.86 54.17 1i22 s ASN 44 Cb 0.04 1.10 -0.05 0.00 -1.45 0.00 0.00 41.25 40.89 1i22 s ASN 44 CO -0.10 -0.21 0.25 -0.47 -3.72 0.00 0.00 177.10 172.85 1i22 s TYR 45 N 1.99 3.43 -0.46 0.43 6.14 -1.26 -0.19 117.35 127.43 1i22 s TYR 45 Ca -0.06 0.50 -0.08 0.00 0.64 0.00 0.00 57.07 58.07 1i22 s TYR 45 Cb -0.10 -2.31 0.12 0.00 0.42 0.00 0.00 41.96 40.09 1i22 s TYR 45 CO -0.13 0.21 0.32 -0.80 0.64 0.00 0.00 175.55 175.79 1i22 s ASN 46 N 0.56 5.62 0.46 4.32 0.01 0.15 -4.95 114.94 121.10 1i22 s ASN 46 Ca 0.14 -1.95 0.13 0.00 -0.71 0.00 0.00 52.86 50.47 1i22 s ASN 46 Cb -0.13 -1.98 1.08 0.00 0.41 0.00 0.00 41.25 40.63 1i22 s ASN 46 CO 0.03 -0.66 2.05 0.00 -1.51 0.00 0.00 177.10 177.01 1i22 h ALA 47 N 8.36 1.96 -0.60 0.60 0.00 -1.94 0.70 119.26 128.34 1i22 h ALA 47 Ca -0.19 -0.01 0.06 0.00 0.00 0.00 0.00 54.91 54.76 1i22 h ALA 47 Cb 1.07 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 1i22 h ALA 47 CO 0.83 -0.03 0.31 0.78 0.00 0.00 0.00 179.25 181.14 1i22 h GLY 48 N 0.30 0.86 -0.01 0.00 0.00 -1.94 -3.20 103.07 99.09 1i22 h GLY 48 Ca 0.16 -0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.28 1i22 h GLY 48 CO -0.03 0.11 0.00 2.09 0.00 0.00 0.00 176.54 178.71 1i22 n ASP 49 N -4.86 1.48 -1.52 0.19 5.75 -0.99 -4.98 116.55 111.62 1i22 n ASP 49 Ca 0.07 -1.47 -0.15 0.00 -0.01 0.00 0.00 54.79 53.22 1i22 n ASP 49 Cb 0.18 -0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.23 1i22 n ASP 49 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1i22 n ARG 50 N -0.23 -1.16 -2.87 0.11 1.74 0.24 -4.72 116.66 109.76 1i22 n ARG 50 Ca 0.00 0.87 -0.19 0.00 -0.77 0.00 0.00 57.85 57.76 1i22 n ARG 50 Cb 0.12 -5.14 0.03 0.00 -1.02 0.00 0.00 32.46 26.45 1i22 n ARG 50 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1i22 s SER 51 N -2.53 5.35 -0.01 0.55 1.04 -1.06 -4.63 113.70 112.42 1i22 s SER 51 Ca 0.00 -0.37 0.02 0.00 0.48 0.00 0.00 55.95 56.08 1i22 s SER 51 Cb 0.00 -0.50 -0.00 0.00 0.10 0.00 0.00 66.02 65.61 1i22 s SER 51 CO 0.00 -1.06 -0.07 -0.89 0.98 0.00 0.00 173.24 172.21 1i22 s THR 52 N -2.58 0.53 -0.13 2.02 2.01 -1.26 0.29 115.64 116.52 1i22 s THR 52 Ca 0.58 -0.27 -0.12 0.00 0.31 0.00 0.00 61.69 62.19 1i22 s THR 52 Cb -0.09 -0.46 -0.05 0.00 0.01 0.00 0.00 72.50 71.91 1i22 s THR 52 CO 0.36 0.16 0.26 -1.81 -0.69 0.00 0.00 174.62 172.90 1i22 s ASP 53 N -0.04 6.46 -0.03 3.53 1.01 0.74 -1.57 116.67 126.77 1i22 s ASP 53 Ca 0.01 0.54 0.05 0.00 0.71 0.00 0.00 52.55 53.87 1i22 s ASP 53 Cb -0.04 -2.16 -0.01 0.00 1.01 0.00 0.00 42.92 41.72 1i22 s ASP 53 CO -0.00 0.22 -0.19 -0.31 0.21 0.00 0.00 175.17 175.09 1i22 s TYR 54 N -0.14 1.80 0.00 4.23 2.02 0.18 -1.49 117.35 123.95 1i22 s TYR 54 Ca 0.16 -0.42 0.00 0.00 -0.37 0.00 0.00 57.07 56.44 1i22 s TYR 54 Cb -0.13 -1.18 0.00 0.00 -0.40 0.00 0.00 41.96 40.25 1i22 s TYR 54 CO 0.05 -0.09 0.00 0.41 -1.57 0.00 0.00 175.55 174.34 1i22 n GLY 55 N 2.82 -1.98 0.46 0.71 0.00 -0.62 -1.26 105.19 105.31 1i22 n GLY 55 Ca -0.16 -1.38 0.28 0.00 0.00 0.00 0.00 46.02 44.75 1i22 n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1i22 h ILE 56 N 0.00 0.54 -0.02 -0.61 2.10 -1.71 -0.76 117.51 117.05 1i22 h ILE 56 Ca 0.00 -0.04 0.00 0.00 1.08 0.00 0.00 64.86 65.90 1i22 h ILE 56 Cb 0.00 0.41 0.00 0.00 -1.09 0.00 0.00 36.82 36.14 1i22 h ILE 56 CO 0.00 0.02 -0.05 0.49 -1.08 0.00 0.00 178.15 177.53 1i22 n PHE 57 N -4.34 0.00 -3.41 2.19 3.01 -1.26 -4.11 117.46 109.55 1i22 n PHE 57 Ca 0.21 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.46 1i22 n PHE 57 Cb 0.97 0.00 0.06 0.00 -0.01 0.00 0.00 39.48 40.50 1i22 n PHE 57 CO 0.00 0.00 0.00 1.04 1.01 0.00 0.00 176.76 178.81 1i22 n GLN 58 N 0.60 -1.97 -3.04 -1.08 1.13 -0.29 -4.92 117.38 107.80 1i22 n GLN 58 Ca 0.08 0.72 -0.40 0.00 -1.94 0.00 0.00 57.00 55.46 1i22 n GLN 58 Cb 0.33 -5.23 -0.05 0.00 0.11 0.00 0.00 30.24 25.40 1i22 n GLN 58 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1i22 s ILE 59 N -3.42 5.03 0.23 5.09 1.01 -0.39 -4.48 121.20 124.28 1i22 s ILE 59 Ca 0.46 1.43 -0.29 0.00 0.00 0.00 0.00 60.65 62.24 1i22 s ILE 59 Cb -0.10 -4.04 -0.09 0.00 0.01 0.00 0.00 42.46 38.25 1i22 s ILE 59 CO 0.78 0.22 0.92 0.21 0.00 0.00 0.00 174.94 177.07 1i22 s ASN 60 N 0.87 7.61 0.17 3.58 3.84 -1.26 -0.64 114.94 129.10 1i22 s ASN 60 Ca 0.37 1.90 0.26 0.00 0.21 0.00 0.00 52.86 55.60 1i22 s ASN 60 Cb -0.17 -2.59 0.91 0.00 -0.55 0.00 0.00 41.25 38.85 1i22 s ASN 60 CO 0.17 0.17 1.78 -1.54 -2.79 0.00 0.00 177.10 174.89 1i22 n SER 61 N 1.49 0.60 0.10 -4.21 3.41 -0.61 -1.71 113.62 112.70 1i22 n SER 61 Ca -0.03 0.57 -0.15 0.00 -0.26 0.00 0.00 58.87 59.00 1i22 n SER 61 Cb 0.47 -0.73 -0.13 0.00 -0.26 0.00 0.00 64.21 63.57 1i22 n SER 61 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1i22 h ARG 62 N 0.00 0.28 0.00 4.33 2.43 -1.85 -3.41 114.38 116.16 1i22 h ARG 62 Ca 0.00 -0.45 -0.06 0.00 -0.81 0.00 0.00 59.98 58.66 1i22 h ARG 62 Cb 0.62 0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 30.32 1i22 h ARG 62 CO 0.00 1.20 -1.39 0.66 -1.51 0.00 0.00 179.97 178.93 1i22 n TYR 63 N -3.56 0.00 -0.08 2.20 4.02 -1.23 0.03 117.16 118.54 1i22 n TYR 63 Ca -0.08 0.00 -0.15 0.00 -0.01 0.00 0.00 57.90 57.66 1i22 n TYR 63 Cb 1.00 -0.25 -0.05 0.00 -0.02 0.00 0.00 39.34 40.02 1i22 n TYR 63 CO 0.00 0.00 0.00 0.91 -1.01 0.00 0.00 176.86 176.76 1i22 n TRP 64 N -2.00 0.00 -4.45 -0.72 7.02 -0.69 -1.57 117.44 115.03 1i22 n TRP 64 Ca -0.06 0.00 -0.25 0.00 -1.02 0.00 0.00 57.50 56.17 1i22 n TRP 64 Cb 0.45 -0.58 -0.11 0.00 -2.42 0.00 0.00 31.31 28.65 1i22 n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1i22 s ASN 66 N -3.20 6.09 0.00 0.00 2.47 0.71 -4.34 114.94 116.67 1i22 s ASN 66 Ca 0.27 0.10 0.00 0.00 0.42 0.00 0.00 52.86 53.64 1i22 s ASN 66 Cb -0.06 -2.10 0.00 0.00 -1.45 0.00 0.00 41.25 37.64 1i22 s ASN 66 CO 0.13 0.06 0.88 -0.90 -3.72 0.00 0.00 177.10 173.55 1i22 n ASP 67 N 4.33 1.72 -0.79 -4.21 5.68 -1.26 -1.20 116.55 120.83 1i22 n ASP 67 Ca -0.15 -1.76 -0.10 0.00 -0.50 0.00 0.00 54.79 52.27 1i22 n ASP 67 Cb 0.52 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 40.46 1i22 n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1i22 n GLY 68 N -0.38 1.10 0.38 6.12 0.00 -1.26 -4.77 105.19 106.37 1i22 n GLY 68 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.79 1i22 n GLY 68 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1i22 n LYS 69 N -1.87 0.00 -4.05 1.61 2.85 -1.26 -5.03 118.16 110.41 1i22 n LYS 69 Ca -0.10 -0.43 -0.33 0.00 -1.05 0.00 0.00 58.31 56.39 1i22 n LYS 69 Cb 0.44 -0.25 -0.15 0.00 -0.65 0.00 0.00 35.03 34.42 1i22 n LYS 69 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1i22 s THR 70 N 0.00 2.39 0.45 0.58 2.01 -1.26 -4.96 115.64 114.86 1i22 s THR 70 Ca 0.00 -1.07 -0.24 0.00 0.31 0.00 0.00 61.69 60.69 1i22 s THR 70 Cb 0.00 -2.15 -0.07 0.00 0.01 0.00 0.00 72.50 70.29 1i22 s THR 70 CO 0.00 0.33 1.26 -2.16 -0.69 0.00 0.00 174.62 173.36 1i22 s PRO 71 N 1.28 3.73 0.00 4.92 0.04 -1.26 -2.51 135.00 141.20 1i22 s PRO 71 Ca 0.01 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.08 1i22 s PRO 71 Cb -0.15 -2.53 0.00 0.00 0.04 0.00 0.00 34.50 31.85 1i22 s PRO 71 CO -0.08 -0.65 0.00 0.41 0.04 0.00 0.00 177.00 176.72 1i22 n GLY 72 N 0.61 1.79 3.51 0.56 0.00 -1.26 -4.93 105.19 105.47 1i22 n GLY 72 Ca 0.06 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.55 1i22 n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i22 n ALA 73 N 0.58 -2.54 0.21 4.61 0.00 -1.04 -4.90 120.51 117.42 1i22 n ALA 73 Ca 0.00 0.53 0.02 0.00 0.00 0.00 0.00 53.44 53.99 1i22 n ALA 73 Cb 0.00 -1.83 -0.01 0.00 0.00 0.00 0.00 19.45 17.61 1i22 n ALA 73 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1i22 n VAL 74 N 1.33 0.00 -4.35 0.00 3.14 0.10 -4.99 118.33 113.57 1i22 n VAL 74 Ca 0.18 -0.43 -0.36 0.00 -2.96 0.00 0.00 64.34 60.77 1i22 n VAL 74 Cb 0.16 1.03 -0.07 0.00 -1.06 0.00 0.00 33.84 33.91 1i22 n VAL 74 CO 0.00 0.00 0.00 -3.20 -6.46 0.00 0.00 176.83 167.17 1i22 n ASN 75 N -0.69 -1.27 -0.04 6.55 5.15 -1.24 -4.86 115.26 118.86 1i22 n ASN 75 Ca 0.01 -1.18 0.23 0.00 -0.60 0.00 0.00 54.58 53.05 1i22 n ASN 75 Cb 0.08 -2.02 0.71 0.00 -0.53 0.00 0.00 39.78 38.02 1i22 n ASN 75 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1i22 h ALA 76 N 0.86 2.54 -0.01 5.20 0.00 -1.23 0.14 119.26 126.75 1i22 h ALA 76 Ca -0.62 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.27 1i22 h ALA 76 Cb 1.39 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.23 1i22 h ALA 76 CO 0.79 -0.79 -0.15 0.00 0.00 0.00 0.00 179.25 179.10 1i22 n HIS 78 N -0.57 -1.91 -3.72 0.00 -0.00 0.48 -4.98 115.22 104.53 1i22 n HIS 78 Ca 0.15 0.52 -0.14 0.00 -0.00 0.00 0.00 57.72 58.25 1i22 n HIS 78 Cb 0.32 -3.55 -0.09 0.00 -0.00 0.00 0.00 29.99 26.67 1i22 n HIS 78 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.34 175.17 1i22 s LEU 79 N -6.48 0.40 0.04 2.41 0.20 -1.26 -5.06 118.68 108.92 1i22 s LEU 79 Ca 0.40 0.69 -0.28 0.00 0.69 0.00 0.00 54.13 55.63 1i22 s LEU 79 Cb -0.14 1.50 -0.04 0.00 -0.43 0.00 0.00 46.19 47.07 1i22 s LEU 79 CO 0.86 -0.24 0.90 -0.94 -0.29 0.00 0.00 176.35 176.64 1i22 s SER 80 N -0.19 7.34 0.56 3.68 1.04 -1.26 -0.21 113.70 124.66 1i22 s SER 80 Ca -0.04 1.61 0.27 0.00 0.48 0.00 0.00 55.95 58.27 1i22 s SER 80 Cb -0.03 -2.54 1.51 0.00 0.10 0.00 0.00 66.02 65.06 1i22 s SER 80 CO 0.02 -0.13 2.02 0.00 0.98 0.00 0.00 173.24 176.13 1i22 h SER 82 N 0.00 0.00 1.14 0.00 4.64 -1.91 0.50 113.55 117.92 1i22 h SER 82 Ca 0.17 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.49 1i22 h SER 82 Cb 0.79 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.88 1i22 h SER 82 CO -0.00 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.25 1i22 n LYS 83 N -2.36 0.19 -0.19 4.77 5.02 0.54 -2.57 118.16 123.56 1i22 n LYS 83 Ca 0.00 0.25 0.08 0.00 -2.02 0.00 0.00 58.31 56.62 1i22 n LYS 83 Cb 0.16 -1.76 0.22 0.00 -0.02 0.00 0.00 35.03 33.62 1i22 n LYS 83 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1i22 n LEU 84 N -2.10 2.20 -0.56 -0.35 4.77 0.17 -3.72 117.00 117.40 1i22 n LEU 84 Ca 0.05 -1.07 0.06 0.00 -0.03 0.00 0.00 56.01 55.02 1i22 n LEU 84 Cb 0.35 -0.25 0.10 0.00 -2.33 0.00 0.00 43.42 41.29 1i22 n LEU 84 CO 0.26 0.53 0.54 0.18 -1.33 0.00 0.00 177.39 177.57 1i22 n LEU 85 N 0.69 2.48 0.00 2.23 4.77 -1.06 -3.72 117.00 122.38 1i22 n LEU 85 Ca 0.15 -1.54 -0.16 0.00 -0.03 0.00 0.00 56.01 54.43 1i22 n LEU 85 Cb 0.36 -0.13 0.07 0.00 -2.33 0.00 0.00 43.42 41.39 1i22 n LEU 85 CO 0.10 0.56 0.34 -0.90 -1.33 0.00 0.00 177.39 176.17 1i22 n ASP 86 N 0.58 1.34 -0.17 -1.43 3.85 -1.24 -4.55 116.55 114.93 1i22 n ASP 86 Ca 0.09 -2.03 0.14 0.00 -0.71 0.00 0.00 54.79 52.28 1i22 n ASP 86 Cb 0.36 -0.40 0.61 0.00 -1.35 0.00 0.00 41.12 40.34 1i22 n ASP 86 CO 0.00 0.00 0.00 0.47 -1.01 0.00 0.00 177.20 176.66 1i22 n ASP 87 N -2.69 0.64 -4.54 -1.12 8.00 -1.26 -4.74 116.55 110.84 1i22 n ASP 87 Ca 0.12 -0.80 -0.38 0.00 0.71 0.00 0.00 54.79 54.45 1i22 n ASP 87 Cb 0.45 -0.03 -0.11 0.00 -0.02 0.00 0.00 41.12 41.41 1i22 n ASP 87 CO 0.00 0.00 0.00 0.21 -0.39 0.00 0.00 177.20 177.02 1i22 s ASN 88 N -2.36 5.77 -0.07 -2.24 3.84 -1.26 -4.95 114.94 113.67 1i22 s ASN 88 Ca 0.32 -0.13 0.13 0.00 0.21 0.00 0.00 52.86 53.38 1i22 s ASN 88 Cb 0.20 -2.06 0.49 0.00 -0.55 0.00 0.00 41.25 39.33 1i22 s ASN 88 CO 0.45 -0.07 1.36 2.30 -2.79 0.00 0.00 177.10 178.34 1i22 n ILE 89 N 5.02 1.18 0.10 -5.21 -5.35 -1.26 -4.29 119.36 109.56 1i22 n ILE 89 Ca -0.14 -0.79 0.02 0.00 -0.27 0.00 0.00 62.75 61.57 1i22 n ILE 89 Cb 0.51 0.04 0.37 0.00 -1.74 0.00 0.00 39.64 38.82 1i22 n ILE 89 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1i22 h ALA 90 N 3.67 1.48 0.00 -1.28 0.00 -1.97 -1.93 119.26 119.23 1i22 h ALA 90 Ca 0.00 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.59 1i22 h ALA 90 Cb 1.03 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.71 1i22 h ALA 90 CO 0.14 0.37 -0.54 0.38 0.00 0.00 0.00 179.25 179.61 1i22 h ASP 91 N 0.27 0.00 -0.83 0.00 -0.00 -1.91 -1.26 116.42 112.70 1i22 h ASP 91 Ca 0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 57.03 57.05 1i22 h ASP 91 Cb 0.37 0.00 -0.04 0.00 -0.00 0.00 0.00 39.33 39.66 1i22 h ASP 91 CO 0.02 0.54 0.38 0.44 -0.00 0.00 0.00 179.24 180.61 1i22 h ASP 92 N 0.00 1.10 -0.04 4.15 5.19 -1.67 -1.06 116.42 124.09 1i22 h ASP 92 Ca -0.01 -0.14 -0.01 0.00 -0.62 0.00 0.00 57.03 56.25 1i22 h ASP 92 Cb 1.33 -0.28 -0.00 0.00 0.18 0.00 0.00 39.33 40.55 1i22 h ASP 92 CO 0.07 0.94 0.00 0.58 -3.12 0.00 0.00 179.24 177.72 1i22 h VAL 93 N 1.19 1.23 -0.87 -1.35 2.07 -1.19 0.23 116.25 117.56 1i22 h VAL 93 Ca 0.28 -0.71 0.06 0.00 0.82 0.00 0.00 66.70 67.15 1i22 h VAL 93 Cb 0.15 1.64 -0.06 0.00 -1.52 0.00 0.00 31.29 31.50 1i22 h VAL 93 CO -0.03 0.19 0.55 0.00 0.02 0.00 0.00 177.57 178.30 1i22 h ALA 94 N 0.73 1.19 -0.35 1.67 0.00 -1.00 0.06 119.26 121.56 1i22 h ALA 94 Ca 0.01 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 1i22 h ALA 94 Cb 0.30 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1i22 h ALA 94 CO 0.00 0.32 -0.26 0.00 0.00 0.00 0.00 179.25 179.31 1i22 h ALA 96 N 0.76 1.62 -0.47 0.00 0.00 -0.06 -0.72 119.26 120.39 1i22 h ALA 96 Ca 0.07 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 1i22 h ALA 96 Cb 0.83 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 1i22 h ALA 96 CO 0.07 0.31 0.13 0.87 0.00 0.00 0.00 179.25 180.63 1i22 h LYS 97 N 0.49 0.70 -0.30 0.00 1.57 -0.61 -2.19 116.57 116.23 1i22 h LYS 97 Ca 0.13 -0.12 -0.17 0.00 -1.87 0.00 0.00 60.65 58.62 1i22 h LYS 97 Cb 0.07 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.26 1i22 h LYS 97 CO -0.02 0.63 -0.47 -0.09 -0.57 0.00 0.00 179.45 178.93 1i22 h ARG 98 N 0.68 0.79 -0.48 3.15 9.65 -0.61 -3.05 114.38 124.52 1i22 h ARG 98 Ca 0.16 -0.46 0.03 0.00 -1.10 0.00 0.00 59.98 58.61 1i22 h ARG 98 Cb 0.24 0.04 -0.04 0.00 -1.39 0.00 0.00 29.97 28.81 1i22 h ARG 98 CO -0.01 1.09 0.26 0.28 2.80 0.00 0.00 179.97 184.40 1i22 h VAL 99 N 0.63 1.00 0.00 0.20 2.07 -0.59 -0.49 116.25 119.07 1i22 h VAL 99 Ca 0.03 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.37 1i22 h VAL 99 Cb 1.05 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 31.25 1i22 h VAL 99 CO 0.10 0.09 0.00 1.33 0.02 0.00 0.00 177.57 179.12 1i22 n VAL 100 N -4.86 0.00 0.43 2.57 0.24 -0.99 -2.18 118.33 113.54 1i22 n VAL 100 Ca 0.03 0.00 0.13 0.00 -2.04 0.00 0.00 64.34 62.46 1i22 n VAL 100 Cb 0.10 -0.63 0.29 0.00 -1.47 0.00 0.00 33.84 32.13 1i22 n VAL 100 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1i22 h ARG 101 N 0.00 0.00 -7.58 7.34 3.08 -0.97 -3.37 114.38 112.87 1i22 h ARG 101 Ca 0.00 0.00 -0.47 0.00 0.07 0.00 0.00 59.98 59.58 1i22 h ARG 101 Cb 0.00 0.00 0.10 0.00 0.08 0.00 0.00 29.97 30.15 1i22 h ARG 101 CO 0.00 0.00 0.39 -0.51 -1.07 0.00 0.00 179.97 178.78 1i22 s ASP 102 N -5.35 4.43 0.45 7.04 -0.00 -0.93 -4.94 116.67 117.37 1i22 s ASP 102 Ca 0.09 0.85 0.15 0.00 -0.00 0.00 0.00 52.55 53.64 1i22 s ASP 102 Cb 0.09 -1.39 1.08 0.00 -0.00 0.00 0.00 42.92 42.70 1i22 s ASP 102 CO 0.63 -1.96 1.99 -0.65 -0.00 0.00 0.00 175.17 175.19 1i22 h PRO 103 N -1.09 0.33 0.00 8.23 0.11 -1.87 -2.34 132.00 135.36 1i22 h PRO 103 Ca -0.47 -0.02 -0.03 0.00 0.11 0.00 0.00 66.00 65.59 1i22 h PRO 103 Cb 1.32 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.35 1i22 h PRO 103 CO 0.65 0.22 -0.16 1.96 -0.21 0.00 0.00 178.00 180.45 1i22 h GLN 104 N 0.34 0.00 0.00 1.05 4.20 -1.91 -3.49 115.11 115.30 1i22 h GLN 104 Ca 0.26 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.97 1i22 h GLN 104 Cb 0.56 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.34 1i22 h GLN 104 CO -0.06 0.16 0.00 0.41 -0.67 0.00 0.00 178.83 178.67 1i22 n GLY 105 N 0.33 1.40 0.00 3.46 0.00 -0.88 -1.98 105.19 107.52 1i22 n GLY 105 Ca 0.01 -0.65 0.08 0.00 0.00 0.00 0.00 46.02 45.46 1i22 n GLY 105 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1i22 n ILE 106 N 0.00 0.68 0.70 -0.61 3.06 -1.26 -2.38 119.36 119.55 1i22 n ILE 106 Ca 0.00 0.17 0.07 0.00 -2.50 0.00 0.00 62.75 60.49 1i22 n ILE 106 Cb 0.00 -0.90 0.38 0.00 0.54 0.00 0.00 39.64 39.66 1i22 n ILE 106 CO 0.00 0.00 0.00 0.54 -2.50 0.00 0.00 176.55 174.59 1i22 n ARG 107 N -1.37 0.20 0.08 9.51 1.74 -0.84 -2.79 116.66 123.19 1i22 n ARG 107 Ca 0.06 0.15 0.09 0.00 -0.77 0.00 0.00 57.85 57.38 1i22 n ARG 107 Cb 0.15 -1.50 0.55 0.00 -1.02 0.00 0.00 32.46 30.64 1i22 n ARG 107 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1i22 h ALA 108 N 2.70 1.97 -2.57 7.54 0.00 -1.65 -3.38 119.26 123.87 1i22 h ALA 108 Ca 0.00 -0.01 -0.66 0.00 0.00 0.00 0.00 54.91 54.23 1i22 h ALA 108 Cb 0.15 -0.06 -0.17 0.00 0.00 0.00 0.00 17.79 17.71 1i22 h ALA 108 CO 0.00 -0.02 -0.26 -1.58 0.00 0.00 0.00 179.25 177.39 1i22 s TRP 109 N -5.26 3.20 0.33 0.00 0.51 -1.12 -4.95 118.94 111.66 1i22 s TRP 109 Ca -0.07 -0.03 0.02 0.00 -2.12 0.00 0.00 56.10 53.91 1i22 s TRP 109 Cb 0.18 -2.71 0.57 0.00 -0.81 0.00 0.00 33.47 30.70 1i22 s TRP 109 CO 0.71 -0.46 1.93 -0.24 -0.51 0.00 0.00 176.95 178.39 1i22 h VAL 110 N 5.56 1.19 -0.88 4.03 3.04 -1.89 -2.22 116.25 125.07 1i22 h VAL 110 Ca -0.29 -0.53 0.07 0.00 -1.01 0.00 0.00 66.70 64.94 1i22 h VAL 110 Cb 1.14 0.49 -0.06 0.00 -2.01 0.00 0.00 31.29 30.85 1i22 h VAL 110 CO 0.71 0.22 0.57 0.00 -1.01 0.00 0.00 177.57 178.06 1i22 h ALA 111 N 1.51 1.55 -0.54 3.17 0.00 -1.94 -1.11 119.26 121.90 1i22 h ALA 111 Ca 0.19 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1i22 h ALA 111 Cb 0.09 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1i22 h ALA 111 CO -0.02 0.31 0.21 2.35 0.00 0.00 0.00 179.25 182.09 1i22 h TRP 112 N 0.98 0.83 -0.13 0.00 7.01 -1.74 0.17 115.95 123.07 1i22 h TRP 112 Ca 0.38 -0.07 -0.07 0.00 2.11 0.00 0.00 58.89 61.25 1i22 h TRP 112 Cb 0.23 -0.25 -0.01 0.00 -2.10 0.00 0.00 29.16 27.03 1i22 h TRP 112 CO -0.00 0.68 -0.24 0.00 -2.79 0.00 0.00 178.44 176.09 1i22 h ARG 113 N 0.73 0.23 0.02 2.65 3.08 -1.08 0.33 114.38 120.34 1i22 h ARG 113 Ca 0.18 -0.07 -0.25 0.00 0.07 0.00 0.00 59.98 59.91 1i22 h ARG 113 Cb 0.21 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.21 1i22 h ARG 113 CO -0.01 0.47 -1.30 -0.91 -1.07 0.00 0.00 179.97 177.14 1i22 h ASN 114 N 0.21 0.05 -0.00 7.04 2.35 -0.91 -3.37 115.58 120.96 1i22 h ASN 114 Ca 0.03 -0.07 0.00 0.00 -0.55 0.00 0.00 56.30 55.71 1i22 h ASN 114 Cb 0.55 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.90 1i22 h ASN 114 CO 0.04 1.06 -0.23 0.54 -1.65 0.00 0.00 177.43 177.19 1i22 n ARG 115 N -3.26 4.89 0.00 0.81 5.12 0.56 -4.89 116.66 119.89 1i22 n ARG 115 Ca -0.08 -0.06 0.00 0.00 -1.93 0.00 0.00 57.85 55.78 1i22 n ARG 115 Cb 0.99 -0.77 0.00 0.00 -1.16 0.00 0.00 32.46 31.52 1i22 n ARG 115 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1i22 n GLN 117 N -2.98 0.91 -0.70 0.00 7.27 -0.06 -1.30 117.38 120.51 1i22 n GLN 117 Ca 0.00 0.33 0.00 0.00 0.07 0.00 0.00 57.00 57.40 1i22 n GLN 117 Cb 0.47 -1.82 0.00 0.00 2.41 0.00 0.00 30.24 31.30 1i22 n GLN 117 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1i22 n ASN 118 N 2.05 0.00 -4.90 1.69 5.03 -1.26 -4.97 115.26 112.90 1i22 n ASN 118 Ca 0.17 0.00 -0.20 0.00 0.87 0.00 0.00 54.58 55.41 1i22 n ASN 118 Cb 0.21 -1.41 -0.03 0.00 -1.02 0.00 0.00 39.78 37.53 1i22 n ASN 118 CO 0.00 0.00 0.00 -0.13 -1.83 0.00 0.00 177.26 175.30 1i22 s ARG 119 N -0.56 2.88 -0.09 3.52 0.52 -0.42 -5.07 118.95 119.73 1i22 s ARG 119 Ca 0.00 -1.18 -0.30 0.00 -0.52 0.00 0.00 55.73 53.73 1i22 s ARG 119 Cb 0.00 -2.60 -0.03 0.00 0.52 0.00 0.00 34.95 32.84 1i22 s ARG 119 CO 0.00 0.10 1.29 0.34 0.02 0.00 0.00 175.30 177.05 1i22 s ASP 120 N -4.05 6.95 0.00 0.23 -1.08 -1.26 -4.85 116.67 112.61 1i22 s ASP 120 Ca 0.42 1.85 0.01 0.00 -0.52 0.00 0.00 52.55 54.31 1i22 s ASP 120 Cb -0.07 -2.55 0.04 0.00 -1.46 0.00 0.00 42.92 38.88 1i22 s ASP 120 CO 0.28 -0.69 1.01 1.33 0.52 0.00 0.00 175.17 177.62 1i22 n VAL 121 N 4.95 0.95 0.30 1.11 0.24 -1.26 -4.66 118.33 119.96 1i22 n VAL 121 Ca 0.13 -0.97 0.16 0.00 -2.04 0.00 0.00 64.34 61.61 1i22 n VAL 121 Cb 0.45 0.53 0.94 0.00 -1.47 0.00 0.00 33.84 34.28 1i22 n VAL 121 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1i22 h ARG 122 N 0.28 0.00 -0.68 7.34 3.08 -1.93 -1.85 114.38 120.62 1i22 h ARG 122 Ca 0.00 0.00 0.09 0.00 0.07 0.00 0.00 59.98 60.14 1i22 h ARG 122 Cb 0.51 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.52 1i22 h ARG 122 CO 0.00 0.02 0.45 -0.56 -1.07 0.00 0.00 179.97 178.81 1i22 h GLN 123 N 0.00 0.55 -0.45 0.04 3.07 -1.97 -1.55 115.11 114.81 1i22 h GLN 123 Ca -0.00 -0.03 0.04 0.00 0.09 0.00 0.00 58.65 58.74 1i22 h GLN 123 Cb 0.06 -0.13 -0.02 0.00 0.08 0.00 0.00 27.48 27.47 1i22 h GLN 123 CO 0.00 0.37 0.30 1.88 0.09 0.00 0.00 178.83 181.47 1i22 h TYR 124 N 0.57 0.44 -0.09 0.06 0.05 -1.68 -2.82 116.97 113.50 1i22 h TYR 124 Ca 0.31 0.01 0.00 0.00 0.05 0.00 0.00 58.73 59.10 1i22 h TYR 124 Cb 0.45 -0.15 0.00 0.00 1.01 0.00 0.00 36.73 38.04 1i22 h TYR 124 CO -0.00 0.25 0.00 1.33 -1.05 0.00 0.00 178.16 178.69 1i22 n VAL 125 N -4.48 0.22 -1.93 -2.88 0.24 -0.71 -4.87 118.33 103.92 1i22 n VAL 125 Ca 0.05 -0.61 -0.42 0.00 -2.04 0.00 0.00 64.34 61.32 1i22 n VAL 125 Cb 0.18 1.06 -0.03 0.00 -1.47 0.00 0.00 33.84 33.58 1i22 n VAL 125 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 1i22 s GLN 126 N -0.93 4.21 0.00 7.34 -1.52 -0.67 -2.86 119.66 125.24 1i22 s GLN 126 Ca 0.15 2.37 0.00 0.00 -1.95 0.00 0.00 55.36 55.92 1i22 s GLN 126 Cb 0.10 -3.15 0.00 0.00 -0.22 0.00 0.00 33.01 29.74 1i22 s GLN 126 CO 0.14 -0.60 0.00 0.41 -0.25 0.00 0.00 175.29 174.99 1i22 n GLY 127 N 3.64 0.73 0.22 3.09 0.00 -1.26 -4.94 105.19 106.67 1i22 n GLY 127 Ca 0.13 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.27 1i22 n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i22 n GLY 129 N 1.42 -0.44 0.54 0.00 0.00 -1.26 -4.92 105.19 100.53 1i22 n GLY 129 Ca 0.09 -0.03 0.14 0.00 0.00 0.00 0.00 46.02 46.21 1i22 n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65