#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 4.25 0.48 3.15 1.01 -1.26 -1.40 120.40 126.63 1i22 s VAL 2 Ca 0.00 -0.44 -0.21 0.00 0.00 0.00 0.00 61.98 61.33 1i22 s VAL 2 Cb 0.00 -3.11 -0.08 0.00 0.00 0.00 0.00 36.38 33.18 1i22 s VAL 2 CO 0.00 0.17 1.04 -0.36 0.00 0.00 0.00 175.10 175.95 1i22 s PHE 3 N 1.57 3.01 0.44 5.22 0.08 -0.71 -5.00 117.98 122.59 1i22 s PHE 3 Ca 0.04 1.58 -0.21 0.00 0.12 0.00 0.00 56.93 58.47 1i22 s PHE 3 Cb -0.16 -3.08 -0.11 0.00 -0.57 0.00 0.00 43.02 39.10 1i22 s PHE 3 CO 0.04 -0.85 0.96 -1.21 -0.10 0.00 0.00 175.22 174.06 1i22 s GLU 4 N -3.16 4.18 0.11 0.44 0.41 -1.26 -4.90 118.70 114.51 1i22 s GLU 4 Ca 0.67 1.13 -0.25 0.00 -0.41 0.00 0.00 54.97 56.11 1i22 s GLU 4 Cb -0.17 -2.17 -0.08 0.00 -1.78 0.00 0.00 34.13 29.93 1i22 s GLU 4 CO 0.21 -0.08 1.42 -0.09 -0.49 0.00 0.00 175.26 176.24 1i22 h ARG 5 N 1.84 -0.24 0.00 1.61 2.43 -1.97 -1.23 114.38 116.82 1i22 h ARG 5 Ca -0.49 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 58.67 1i22 h ARG 5 Cb 1.18 0.06 -0.00 0.00 -0.42 0.00 0.00 29.97 30.79 1i22 h ARG 5 CO 0.61 -0.16 -0.12 0.00 -1.51 0.00 0.00 179.97 178.79 1i22 h GLU 7 N 0.00 0.81 -0.47 0.00 4.81 -1.70 -1.61 114.58 116.41 1i22 h GLU 7 Ca -0.00 -0.40 -0.11 0.00 -0.13 0.00 0.00 59.36 58.71 1i22 h GLU 7 Cb 0.28 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.64 1i22 h GLU 7 CO 0.02 1.03 -0.16 1.25 -0.73 0.00 0.00 179.01 180.42 1i22 h LEU 8 N 0.60 0.92 -0.13 1.64 5.85 -0.71 -2.54 115.31 120.93 1i22 h LEU 8 Ca 0.06 -0.32 0.03 0.00 0.84 0.00 0.00 57.88 58.50 1i22 h LEU 8 Cb 0.85 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.60 1i22 h LEU 8 CO 0.07 1.07 -0.08 0.00 -0.34 0.00 0.00 178.44 179.16 1i22 h ALA 9 N 1.00 0.03 -0.58 1.25 0.00 -1.26 -0.38 119.26 119.32 1i22 h ALA 9 Ca 0.12 0.05 0.09 0.00 0.00 0.00 0.00 54.91 55.17 1i22 h ALA 9 Cb 0.70 0.19 -0.07 0.00 0.00 0.00 0.00 17.79 18.61 1i22 h ALA 9 CO 0.05 -0.53 0.21 0.00 0.00 0.00 0.00 179.25 178.98 1i22 h ARG 10 N -0.08 0.38 -0.16 0.00 3.08 -1.17 -0.45 114.38 115.98 1i22 h ARG 10 Ca 0.08 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 1i22 h ARG 10 Cb 0.20 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 1i22 h ARG 10 CO -0.18 0.25 0.04 1.15 -1.07 0.00 0.00 179.97 180.16 1i22 h THR 11 N 0.39 1.20 -0.76 2.04 2.02 -1.12 0.13 112.91 116.81 1i22 h THR 11 Ca 0.29 -0.62 -0.02 0.00 0.77 0.00 0.00 66.41 66.83 1i22 h THR 11 Cb 0.34 1.30 -0.04 0.00 -1.74 0.00 0.00 68.15 68.02 1i22 h THR 11 CO -0.29 0.19 0.41 -0.07 0.37 0.00 0.00 175.52 176.13 1i22 h LEU 12 N 0.07 0.95 -0.29 2.58 3.38 -0.78 0.34 115.31 121.57 1i22 h LEU 12 Ca 0.05 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1i22 h LEU 12 Cb 0.25 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1i22 h LEU 12 CO 0.00 0.78 0.19 0.50 0.09 0.00 0.00 178.44 180.00 1i22 h LYS 13 N 1.05 0.39 -0.84 1.13 3.64 -0.86 0.73 116.57 121.80 1i22 h LYS 13 Ca 0.27 -0.03 0.11 0.00 -1.27 0.00 0.00 60.65 59.73 1i22 h LYS 13 Cb 0.04 -0.08 -0.08 0.00 -0.41 0.00 0.00 32.23 31.70 1i22 h LYS 13 CO -0.04 0.27 0.48 -0.09 -2.27 0.00 0.00 179.45 177.80 1i22 h ARG 14 N 0.39 0.76 -0.52 1.90 2.43 -0.42 0.33 114.38 119.25 1i22 h ARG 14 Ca 0.11 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.23 1i22 h ARG 14 Cb -0.03 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.35 1i22 h ARG 14 CO -0.02 0.50 0.00 1.28 -1.51 0.00 0.00 179.97 180.22 1i22 n LEU 15 N -4.75 0.77 -2.00 3.80 4.77 0.06 -4.90 117.00 114.74 1i22 n LEU 15 Ca 0.15 -0.39 -0.14 0.00 -0.03 0.00 0.00 56.01 55.60 1i22 n LEU 15 Cb 0.31 -0.27 0.02 0.00 -2.33 0.00 0.00 43.42 41.15 1i22 n LEU 15 CO 0.26 0.17 -0.01 0.61 -1.33 0.00 0.00 177.39 177.09 1i22 n GLY 16 N 0.30 -0.09 0.04 -0.72 0.00 0.11 -4.93 105.19 99.89 1i22 n GLY 16 Ca 0.02 -0.20 0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.84 0.18 -2.14 1.61 2.81 0.18 -4.55 117.12 112.37 1i22 n MET 17 Ca -0.08 0.05 -0.43 0.00 -1.81 0.00 0.00 57.70 55.43 1i22 n MET 17 Cb 0.58 -1.61 -0.02 0.00 -0.71 0.00 0.00 33.22 31.46 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 -3.72 6.08 0.00 7.83 2.15 -1.26 -2.42 116.67 125.33 1i22 s ASP 18 Ca 0.08 1.13 0.00 0.00 0.43 0.00 0.00 52.55 54.19 1i22 s ASP 18 Cb 0.15 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.24 1i22 s ASP 18 CO 0.71 -1.59 0.00 0.61 -0.17 0.00 0.00 175.17 174.74 1i22 n GLY 19 N 5.27 0.79 3.64 2.66 0.00 0.43 -4.86 105.19 113.13 1i22 n GLY 19 Ca 0.20 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.78 1i22 n GLY 19 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1i22 n TYR 20 N -2.24 2.30 -3.35 1.61 9.36 -1.02 -1.57 117.16 122.26 1i22 n TYR 20 Ca 0.00 -0.21 -0.24 0.00 3.32 0.00 0.00 57.90 60.77 1i22 n TYR 20 Cb 0.00 -2.74 0.02 0.00 -0.63 0.00 0.00 39.34 35.98 1i22 n TYR 20 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1i22 n ARG 21 N 7.67 -4.31 -0.90 2.98 5.12 -1.26 -0.82 116.66 125.13 1i22 n ARG 21 Ca 0.24 0.64 0.00 0.00 -1.93 0.00 0.00 57.85 56.80 1i22 n ARG 21 Cb 0.38 -5.43 0.00 0.00 -1.16 0.00 0.00 32.46 26.25 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 -1.38 0.80 3.68 -0.13 0.00 -0.61 -5.02 105.19 102.53 1i22 n GLY 22 Ca -0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 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 -3.15 5.26 0.58 -0.61 1.01 0.00 -4.88 121.20 119.42 1i22 s ILE 23 Ca 0.00 0.54 -0.15 0.00 0.00 0.00 0.00 60.65 61.05 1i22 s ILE 23 Cb 0.00 -3.65 -0.05 0.00 0.01 0.00 0.00 42.46 38.77 1i22 s ILE 23 CO 0.00 0.31 1.03 -0.94 0.00 0.00 0.00 174.94 175.33 1i22 s SER 24 N 0.91 6.11 0.31 3.58 1.04 -1.26 0.16 113.70 124.56 1i22 s SER 24 Ca 0.16 1.63 0.03 0.00 0.48 0.00 0.00 55.95 58.25 1i22 s SER 24 Cb -0.14 -2.51 0.61 0.00 0.10 0.00 0.00 66.02 64.08 1i22 s SER 24 CO 0.06 -0.94 1.89 0.25 0.98 0.00 0.00 173.24 175.47 1i22 h LEU 25 N 0.33 0.84 -1.67 2.42 5.85 -1.89 -0.75 115.31 120.45 1i22 h LEU 25 Ca -0.46 0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.29 1i22 h LEU 25 Cb 1.20 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 42.06 1i22 h LEU 25 CO 0.60 0.50 0.24 0.00 -0.34 0.00 0.00 178.44 179.43 1i22 h ALA 26 N 1.54 1.78 -0.08 1.25 0.00 -1.91 -0.02 119.26 121.81 1i22 h ALA 26 Ca 0.42 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 55.13 1i22 h ALA 26 Cb 0.39 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1i22 h ALA 26 CO -0.19 0.20 -0.71 -0.91 0.00 0.00 0.00 179.25 177.64 1i22 h ASN 27 N 0.45 0.44 0.31 0.00 2.35 -1.48 -0.37 115.58 117.29 1i22 h ASN 27 Ca 0.13 -0.28 -0.14 0.00 -0.55 0.00 0.00 56.30 55.46 1i22 h ASN 27 Cb -0.02 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 38.21 1i22 h ASN 27 CO -0.03 1.01 -0.56 -0.50 -1.65 0.00 0.00 177.43 175.71 1i22 h TRP 28 N 0.26 0.32 -0.24 1.19 4.06 -0.68 -2.22 115.95 118.63 1i22 h TRP 28 Ca -0.03 -0.11 -0.05 0.00 2.06 0.00 0.00 58.89 60.76 1i22 h TRP 28 Cb 1.28 -0.06 -0.01 0.00 -1.00 0.00 0.00 29.16 29.37 1i22 h TRP 28 CO 0.04 0.76 -0.06 0.52 -3.56 0.00 0.00 178.44 176.14 1i22 h MET 29 N 0.20 0.46 -0.86 0.49 2.86 -0.95 -2.27 114.93 114.86 1i22 h MET 29 Ca 0.00 -0.18 0.04 0.00 -2.06 0.00 0.00 59.70 57.51 1i22 h MET 29 Cb 1.04 -0.03 -0.05 0.00 0.06 0.00 0.00 31.60 32.62 1i22 h MET 29 CO 0.09 0.69 0.56 0.00 1.06 0.00 0.00 176.91 179.31 1i22 h LEU 31 N 1.03 0.04 -0.92 0.00 5.85 -1.20 -2.35 115.31 117.75 1i22 h LEU 31 Ca 0.35 -0.16 -0.02 0.00 0.84 0.00 0.00 57.88 58.89 1i22 h LEU 31 Cb 0.09 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.07 1i22 h LEU 31 CO -0.11 0.18 0.43 0.00 -0.34 0.00 0.00 178.44 178.60 1i22 h ALA 32 N 0.85 1.17 -0.56 1.25 0.00 -1.09 0.22 119.26 121.10 1i22 h ALA 32 Ca 0.01 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 54.78 1i22 h ALA 32 Cb 0.16 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 1i22 h ALA 32 CO -0.00 0.65 0.37 -0.22 0.00 0.00 0.00 179.25 180.04 1i22 h LYS 33 N 1.20 0.72 0.00 0.00 1.63 -1.02 0.17 116.57 119.27 1i22 h LYS 33 Ca 0.29 -0.04 -0.18 0.00 -0.85 0.00 0.00 60.65 59.87 1i22 h LYS 33 Cb 0.08 -0.16 -0.03 0.00 -0.60 0.00 0.00 32.23 31.52 1i22 h LYS 33 CO -0.04 0.48 -0.95 -1.49 -3.45 0.00 0.00 179.45 174.00 1i22 h TRP 34 N 0.75 0.00 0.02 1.91 4.06 -1.00 -0.91 115.95 120.78 1i22 h TRP 34 Ca 0.21 0.00 -0.26 0.00 2.06 0.00 0.00 58.89 60.90 1i22 h TRP 34 Cb -0.07 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.11 1i22 h TRP 34 CO -0.04 0.78 -1.04 0.93 -3.56 0.00 0.00 178.44 175.50 1i22 h GLU 35 N 0.00 0.57 0.00 0.49 4.39 -0.33 -3.42 114.58 116.29 1i22 h GLU 35 Ca -0.05 -0.64 0.00 0.00 0.34 0.00 0.00 59.36 59.00 1i22 h GLU 35 Cb 1.64 0.19 0.00 0.00 -0.10 0.00 0.00 28.75 30.48 1i22 h GLU 35 CO 0.09 1.25 0.00 -1.13 -1.16 0.00 0.00 179.01 178.06 1i22 n SER 36 N -3.79 0.07 -0.66 1.42 3.41 0.55 -4.84 113.62 109.78 1i22 n SER 36 Ca -0.10 -0.88 -0.09 0.00 -0.26 0.00 0.00 58.87 57.55 1i22 n SER 36 Cb 0.89 0.01 -0.04 0.00 -0.26 0.00 0.00 64.21 64.81 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 0.01 1.00 2.14 5.00 0.00 -0.34 -1.80 105.19 111.20 1i22 n GLY 37 Ca 0.00 -0.34 -0.02 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.59 0.00 -3.43 1.61 0.53 -1.21 -4.79 117.16 107.28 1i22 n TYR 38 Ca -0.09 0.00 -0.39 0.00 -1.02 0.00 0.00 57.90 56.41 1i22 n TYR 38 Cb 0.36 -0.80 -0.09 0.00 -1.03 0.00 0.00 39.34 37.78 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 -2.59 6.20 0.16 7.72 3.84 -0.74 -1.73 114.94 127.80 1i22 s ASN 39 Ca 0.00 0.23 0.20 0.00 0.21 0.00 0.00 52.86 53.50 1i22 s ASN 39 Cb 0.00 -2.19 0.84 0.00 -0.55 0.00 0.00 41.25 39.35 1i22 s ASN 39 CO 0.00 -0.16 1.62 0.35 -2.79 0.00 0.00 177.10 176.12 1i22 n THR 40 N 5.11 0.90 -0.91 -5.21 -2.24 -0.49 -2.73 114.28 108.69 1i22 n THR 40 Ca -0.10 0.24 0.08 0.00 -2.27 0.00 0.00 64.05 62.00 1i22 n THR 40 Cb 0.51 -1.10 0.36 0.00 -2.10 0.00 0.00 70.33 68.00 1i22 n THR 40 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1i22 n ARG 41 N -1.96 4.25 -2.04 -0.78 1.74 -1.26 -4.12 116.66 112.50 1i22 n ARG 41 Ca 0.03 -3.05 -0.36 0.00 -0.77 0.00 0.00 57.85 53.70 1i22 n ARG 41 Cb 0.21 -2.12 0.03 0.00 -1.02 0.00 0.00 32.46 29.56 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 -2.72 2.56 0.02 7.54 0.00 -1.11 -4.82 121.76 123.22 1i22 s ALA 42 Ca 0.51 0.96 -0.20 0.00 0.00 0.00 0.00 51.96 53.23 1i22 s ALA 42 Cb 0.39 -3.43 0.04 0.00 0.00 0.00 0.00 23.12 20.12 1i22 s ALA 42 CO 0.14 -1.11 0.44 0.95 0.00 0.00 0.00 175.76 176.18 1i22 s THR 43 N -1.66 0.05 -0.15 0.00 -4.23 -1.26 -1.18 115.64 107.21 1i22 s THR 43 Ca 0.76 -0.37 -0.09 0.00 -1.18 0.00 0.00 61.69 60.81 1i22 s THR 43 Cb -0.29 -0.88 0.05 0.00 1.34 0.00 0.00 72.50 72.73 1i22 s THR 43 CO 0.32 -0.20 0.36 0.21 -0.54 0.00 0.00 174.62 174.77 1i22 s ASN 44 N -1.71 -0.44 -0.20 3.99 2.47 -0.12 -4.96 114.94 113.99 1i22 s ASN 44 Ca -0.08 0.78 -0.14 0.00 0.42 0.00 0.00 52.86 53.84 1i22 s ASN 44 Cb -0.02 0.68 -0.04 0.00 -1.45 0.00 0.00 41.25 40.42 1i22 s ASN 44 CO 0.01 -0.18 0.31 -0.47 -3.72 0.00 0.00 177.10 173.05 1i22 s TYR 45 N 1.21 3.38 -0.53 0.43 6.14 -1.26 0.24 117.35 126.95 1i22 s TYR 45 Ca -0.08 0.51 -0.14 0.00 0.64 0.00 0.00 57.07 57.99 1i22 s TYR 45 Cb -0.08 -2.41 0.13 0.00 0.42 0.00 0.00 41.96 40.02 1i22 s TYR 45 CO -0.10 0.08 0.47 -0.80 0.64 0.00 0.00 175.55 175.84 1i22 s ASN 46 N 0.89 6.07 0.23 4.32 0.01 0.25 -4.92 114.94 121.79 1i22 s ASN 46 Ca 0.15 -1.87 -0.07 0.00 -0.71 0.00 0.00 52.86 50.37 1i22 s ASN 46 Cb -0.14 -2.15 0.29 0.00 0.41 0.00 0.00 41.25 39.65 1i22 s ASN 46 CO 0.06 -0.80 1.86 0.00 -1.51 0.00 0.00 177.10 176.70 1i22 h ALA 47 N 8.72 1.12 -0.78 0.60 0.00 -1.94 0.91 119.26 127.89 1i22 h ALA 47 Ca -0.26 -0.02 0.23 0.00 0.00 0.00 0.00 54.91 54.86 1i22 h ALA 47 Cb 1.09 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 1i22 h ALA 47 CO 0.98 0.30 0.67 0.78 0.00 0.00 0.00 179.25 181.98 1i22 h GLY 48 N 0.98 0.00 -0.31 0.00 0.00 -1.95 -2.82 103.07 98.97 1i22 h GLY 48 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.68 1i22 h GLY 48 CO -0.15 0.00 -0.11 2.09 0.00 0.00 0.00 176.54 178.37 1i22 n ASP 49 N -3.93 0.00 -0.27 0.19 5.75 -0.63 -5.00 116.55 112.66 1i22 n ASP 49 Ca 0.16 -1.22 -0.04 0.00 -0.01 0.00 0.00 54.79 53.68 1i22 n ASP 49 Cb 0.94 -0.04 -0.02 0.00 -1.03 0.00 0.00 41.12 40.97 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 0.00 -1.32 -2.78 0.11 1.74 0.31 -4.77 116.66 109.94 1i22 n ARG 50 Ca 0.00 0.51 -0.21 0.00 -0.77 0.00 0.00 57.85 57.38 1i22 n ARG 50 Cb 0.54 -4.59 0.08 0.00 -1.02 0.00 0.00 32.46 27.47 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 -2.20 4.77 -0.03 0.55 1.04 -1.12 -4.65 113.70 112.06 1i22 s SER 51 Ca 0.00 -0.53 -0.05 0.00 0.48 0.00 0.00 55.95 55.85 1i22 s SER 51 Cb 0.00 0.01 0.01 0.00 0.10 0.00 0.00 66.02 66.13 1i22 s SER 51 CO 0.00 -1.55 0.12 -0.89 0.98 0.00 0.00 173.24 171.90 1i22 s THR 52 N -2.89 0.03 -0.17 2.02 2.01 -1.26 -0.59 115.64 114.80 1i22 s THR 52 Ca 0.63 -0.27 -0.09 0.00 0.31 0.00 0.00 61.69 62.27 1i22 s THR 52 Cb -0.06 -0.27 -0.05 0.00 0.01 0.00 0.00 72.50 72.13 1i22 s THR 52 CO 0.41 -0.15 0.13 -1.81 -0.69 0.00 0.00 174.62 172.51 1i22 s ASP 53 N -0.48 6.21 0.04 3.53 1.01 0.14 0.39 116.67 127.50 1i22 s ASP 53 Ca -0.06 0.30 0.06 0.00 0.71 0.00 0.00 52.55 53.57 1i22 s ASP 53 Cb -0.04 -2.06 -0.02 0.00 1.01 0.00 0.00 42.92 41.81 1i22 s ASP 53 CO 0.01 0.27 -0.17 -0.31 0.21 0.00 0.00 175.17 175.17 1i22 s TYR 54 N -0.16 1.53 0.04 4.23 2.02 -0.26 -0.94 117.35 123.81 1i22 s TYR 54 Ca 0.10 -0.35 0.00 0.00 -0.37 0.00 0.00 57.07 56.45 1i22 s TYR 54 Cb -0.11 -0.92 0.00 0.00 -0.40 0.00 0.00 41.96 40.53 1i22 s TYR 54 CO 0.00 0.06 0.00 0.41 -1.57 0.00 0.00 175.55 174.45 1i22 n GLY 55 N 1.95 -2.00 0.48 0.71 0.00 -0.33 -1.33 105.19 104.67 1i22 n GLY 55 Ca -0.17 -1.38 0.31 0.00 0.00 0.00 0.00 46.02 44.77 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 -0.15 0.40 -0.27 -0.61 2.10 -1.71 -0.42 117.51 116.86 1i22 h ILE 56 Ca 0.00 -0.06 0.00 0.00 1.08 0.00 0.00 64.86 65.88 1i22 h ILE 56 Cb 0.15 0.21 0.00 0.00 -1.09 0.00 0.00 36.82 36.09 1i22 h ILE 56 CO 0.00 0.03 0.00 0.49 -1.08 0.00 0.00 178.15 177.59 1i22 n PHE 57 N -4.42 0.35 -3.56 2.19 0.99 -1.26 -3.98 117.46 107.76 1i22 n PHE 57 Ca 0.28 -0.32 -0.20 0.00 -0.00 0.00 0.00 57.45 57.21 1i22 n PHE 57 Cb 1.15 -0.01 0.06 0.00 -1.00 0.00 0.00 39.48 39.67 1i22 n PHE 57 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 176.76 177.80 1i22 n GLN 58 N 0.71 -4.85 -2.60 -1.08 1.13 -0.17 -4.90 117.38 105.63 1i22 n GLN 58 Ca 0.11 0.71 -0.42 0.00 -1.94 0.00 0.00 57.00 55.46 1i22 n GLN 58 Cb 0.41 -5.40 -0.03 0.00 0.11 0.00 0.00 30.24 25.34 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 -3.52 4.58 0.21 5.09 1.01 -0.44 -4.44 121.20 123.68 1i22 s ILE 59 Ca 0.09 1.86 -0.30 0.00 0.00 0.00 0.00 60.65 62.30 1i22 s ILE 59 Cb -0.02 -4.20 -0.09 0.00 0.01 0.00 0.00 42.46 38.16 1i22 s ILE 59 CO 0.78 0.01 1.35 0.21 0.00 0.00 0.00 174.94 177.29 1i22 s ASN 60 N 1.23 6.82 0.00 3.58 3.84 -1.26 -1.10 114.94 128.05 1i22 s ASN 60 Ca 0.51 2.48 0.23 0.00 0.21 0.00 0.00 52.86 56.30 1i22 s ASN 60 Cb -0.21 -2.61 0.99 0.00 -0.55 0.00 0.00 41.25 38.87 1i22 s ASN 60 CO 0.20 -0.58 1.74 -1.54 -2.79 0.00 0.00 177.10 174.13 1i22 n SER 61 N 2.56 0.00 0.14 -4.21 3.41 0.16 -2.51 113.62 113.18 1i22 n SER 61 Ca 0.06 0.50 -0.25 0.00 -0.26 0.00 0.00 58.87 58.93 1i22 n SER 61 Cb 0.42 -0.50 -0.16 0.00 -0.26 0.00 0.00 64.21 63.71 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 0.54 0.00 4.33 2.43 -1.83 -3.41 114.38 116.45 1i22 h ARG 62 Ca 0.00 -0.91 -0.17 0.00 -0.81 0.00 0.00 59.98 58.08 1i22 h ARG 62 Cb 0.40 0.34 -0.03 0.00 -0.42 0.00 0.00 29.97 30.25 1i22 h ARG 62 CO 0.00 1.44 -1.71 0.66 -1.51 0.00 0.00 179.97 178.85 1i22 n TYR 63 N -3.75 0.00 -0.10 2.20 4.02 -1.24 -1.83 117.16 116.46 1i22 n TYR 63 Ca -0.17 0.00 -0.21 0.00 -0.01 0.00 0.00 57.90 57.51 1i22 n TYR 63 Cb 1.09 -0.50 -0.08 0.00 -0.02 0.00 0.00 39.34 39.83 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 -2.34 0.00 -4.38 -0.72 7.02 -1.04 -0.55 117.44 115.43 1i22 n TRP 64 Ca -0.16 0.00 -0.20 0.00 -1.02 0.00 0.00 57.50 56.13 1i22 n TRP 64 Cb 0.79 -0.75 -0.10 0.00 -2.42 0.00 0.00 31.31 28.83 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 -3.37 5.84 0.00 0.00 2.47 0.18 -4.45 114.94 115.61 1i22 s ASN 66 Ca 0.26 -0.04 0.05 0.00 0.42 0.00 0.00 52.86 53.55 1i22 s ASN 66 Cb 0.01 -2.07 0.04 0.00 -1.45 0.00 0.00 41.25 37.78 1i22 s ASN 66 CO 0.09 -0.03 0.66 -0.90 -3.72 0.00 0.00 177.10 173.20 1i22 n ASP 67 N 4.92 1.42 -0.01 -4.21 5.75 -1.26 -0.13 116.55 123.02 1i22 n ASP 67 Ca -0.15 -1.21 -0.00 0.00 -0.01 0.00 0.00 54.79 53.42 1i22 n ASP 67 Cb 0.52 0.01 -0.00 0.00 -1.03 0.00 0.00 41.12 40.62 1i22 n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1i22 n GLY 68 N 0.30 0.28 0.52 6.12 0.00 -1.26 -4.77 105.19 106.38 1i22 n GLY 68 Ca 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.16 0.00 -4.31 1.61 2.85 -1.26 -5.03 118.16 110.86 1i22 n LYS 69 Ca -0.00 -0.75 -0.34 0.00 -1.05 0.00 0.00 58.31 56.17 1i22 n LYS 69 Cb 0.24 -0.36 -0.15 0.00 -0.65 0.00 0.00 35.03 34.11 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 2.89 0.39 0.58 2.01 -1.26 -4.95 115.64 115.30 1i22 s THR 70 Ca 0.00 -0.68 -0.25 0.00 0.31 0.00 0.00 61.69 61.07 1i22 s THR 70 Cb 0.01 -2.25 -0.09 0.00 0.01 0.00 0.00 72.50 70.17 1i22 s THR 70 CO -0.00 0.49 1.14 -2.16 -0.69 0.00 0.00 174.62 173.40 1i22 s PRO 71 N 1.00 4.11 -0.60 4.92 0.04 -1.26 -3.38 135.00 139.83 1i22 s PRO 71 Ca -0.01 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.79 1i22 s PRO 71 Cb -0.15 -2.67 0.00 0.00 0.04 0.00 0.00 34.50 31.72 1i22 s PRO 71 CO -0.02 -0.25 0.00 0.41 0.04 0.00 0.00 177.00 177.18 1i22 n GLY 72 N 0.60 0.76 3.75 0.56 0.00 -1.26 -4.98 105.19 104.62 1i22 n GLY 72 Ca 0.04 -0.79 -0.41 0.00 0.00 0.00 0.00 46.02 44.87 1i22 n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i22 s ALA 73 N -2.22 3.47 -0.04 4.61 0.00 -1.22 -4.89 121.76 121.47 1i22 s ALA 73 Ca 0.00 1.04 0.13 0.00 0.00 0.00 0.00 51.96 53.13 1i22 s ALA 73 Cb 0.00 -3.43 -0.20 0.00 0.00 0.00 0.00 23.12 19.50 1i22 s ALA 73 CO 0.00 -0.42 0.24 1.33 0.00 0.00 0.00 175.76 176.91 1i22 n VAL 74 N 1.94 0.18 -3.75 0.00 0.24 -0.76 -5.03 118.33 111.15 1i22 n VAL 74 Ca 0.03 -0.36 -0.24 0.00 -2.04 0.00 0.00 64.34 61.73 1i22 n VAL 74 Cb 0.44 0.01 0.02 0.00 -1.47 0.00 0.00 33.84 32.84 1i22 n VAL 74 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1i22 n ASN 75 N -2.07 -1.98 0.32 -1.34 5.15 -1.20 -4.86 115.26 109.29 1i22 n ASN 75 Ca -0.06 -0.91 0.20 0.00 -0.60 0.00 0.00 54.58 53.21 1i22 n ASN 75 Cb 0.47 -3.69 1.04 0.00 -0.53 0.00 0.00 39.78 37.07 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 0.80 1.09 -0.00 5.20 0.00 -0.82 -0.14 119.26 125.39 1i22 h ALA 76 Ca -0.63 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.28 1i22 h ALA 76 Cb 1.36 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1i22 h ALA 76 CO 0.56 -0.09 -0.83 0.00 0.00 0.00 0.00 179.25 178.89 1i22 n HIS 78 N -1.39 -2.09 -3.88 0.00 -0.00 -0.07 -4.98 115.22 102.81 1i22 n HIS 78 Ca 0.05 0.89 -0.11 0.00 -0.00 0.00 0.00 57.72 58.55 1i22 n HIS 78 Cb 0.34 -4.77 -0.12 0.00 -0.00 0.00 0.00 29.99 25.44 1i22 n HIS 78 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1i22 s LEU 79 N -6.44 1.74 -0.10 2.41 1.43 -1.26 -5.06 118.68 111.40 1i22 s LEU 79 Ca 0.02 -0.05 -0.23 0.00 -1.03 0.00 0.00 54.13 52.85 1i22 s LEU 79 Cb -0.00 0.36 -0.03 0.00 0.03 0.00 0.00 46.19 46.54 1i22 s LEU 79 CO 0.76 -0.17 0.67 -0.94 0.23 0.00 0.00 176.35 176.91 1i22 s SER 80 N -0.61 6.91 0.61 2.29 1.04 -1.26 0.51 113.70 123.18 1i22 s SER 80 Ca -0.07 1.09 0.27 0.00 0.48 0.00 0.00 55.95 57.72 1i22 s SER 80 Cb -0.04 -2.39 1.28 0.00 0.10 0.00 0.00 66.02 64.97 1i22 s SER 80 CO 0.00 -0.14 1.70 0.00 0.98 0.00 0.00 173.24 175.78 1i22 h SER 82 N 0.00 0.19 0.47 0.00 0.02 -1.91 0.22 113.55 112.53 1i22 h SER 82 Ca 0.24 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.18 1i22 h SER 82 Cb 1.58 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 64.07 1i22 h SER 82 CO -0.00 0.16 0.00 0.29 -1.14 0.00 0.00 176.83 176.14 1i22 n LYS 83 N -4.48 0.06 -0.08 3.45 5.02 0.13 -2.08 118.16 120.18 1i22 n LYS 83 Ca -0.01 0.21 0.12 0.00 -2.02 0.00 0.00 58.31 56.61 1i22 n LYS 83 Cb 0.10 -1.50 0.33 0.00 -0.02 0.00 0.00 35.03 33.94 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 -1.44 2.23 -0.95 -0.35 4.77 0.77 -3.97 117.00 118.06 1i22 n LEU 84 Ca 0.05 -0.88 0.10 0.00 -0.03 0.00 0.00 56.01 55.25 1i22 n LEU 84 Cb 0.16 -0.10 0.16 0.00 -2.33 0.00 0.00 43.42 41.31 1i22 n LEU 84 CO 0.14 0.44 0.63 0.18 -1.33 0.00 0.00 177.39 177.45 1i22 n LEU 85 N 0.70 3.07 0.00 2.23 4.77 -0.88 -3.90 117.00 122.98 1i22 n LEU 85 Ca 0.17 -1.37 -0.10 0.00 -0.03 0.00 0.00 56.01 54.68 1i22 n LEU 85 Cb 0.44 -0.16 0.05 0.00 -2.33 0.00 0.00 43.42 41.42 1i22 n LEU 85 CO 0.15 0.63 0.25 -0.90 -1.33 0.00 0.00 177.39 176.19 1i22 n ASP 86 N 1.22 0.58 -0.11 -1.43 3.85 -1.25 -4.53 116.55 114.88 1i22 n ASP 86 Ca 0.15 -1.49 0.13 0.00 -0.71 0.00 0.00 54.79 52.87 1i22 n ASP 86 Cb 0.53 -0.29 0.49 0.00 -1.35 0.00 0.00 41.12 40.50 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 -2.97 0.54 -4.56 -1.12 8.00 -1.26 -4.75 116.55 110.43 1i22 n ASP 87 Ca 0.07 -0.45 -0.36 0.00 0.71 0.00 0.00 54.79 54.76 1i22 n ASP 87 Cb 0.26 -0.01 -0.11 0.00 -0.02 0.00 0.00 41.12 41.23 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 -2.65 5.57 -0.16 -2.24 3.04 -1.26 -4.95 114.94 112.30 1i22 s ASN 88 Ca 0.23 -0.03 0.16 0.00 0.04 0.00 0.00 52.86 53.25 1i22 s ASN 88 Cb 0.19 -1.99 0.75 0.00 -1.54 0.00 0.00 41.25 38.66 1i22 s ASN 88 CO 0.54 0.05 1.66 2.30 -3.04 0.00 0.00 177.10 178.60 1i22 n ILE 89 N 4.38 2.14 -0.28 -5.21 -5.35 -1.26 -4.42 119.36 109.35 1i22 n ILE 89 Ca -0.16 -1.23 -0.02 0.00 -0.27 0.00 0.00 62.75 61.07 1i22 n ILE 89 Cb 0.52 -0.04 0.16 0.00 -1.74 0.00 0.00 39.64 38.54 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 4.08 1.29 0.00 -1.28 0.00 -1.97 0.84 119.26 122.22 1i22 h ALA 90 Ca 0.00 -0.10 -0.19 0.00 0.00 0.00 0.00 54.91 54.62 1i22 h ALA 90 Cb 1.63 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 19.07 1i22 h ALA 90 CO 0.33 0.60 -0.85 0.38 0.00 0.00 0.00 179.25 179.70 1i22 h ASP 91 N 1.15 0.17 -0.62 0.00 -0.00 -1.92 -1.27 116.42 113.93 1i22 h ASP 91 Ca 0.30 -0.14 0.05 0.00 -0.00 0.00 0.00 57.03 57.24 1i22 h ASP 91 Cb -0.02 -0.05 -0.05 0.00 -0.00 0.00 0.00 39.33 39.21 1i22 h ASP 91 CO -0.05 0.94 0.34 0.44 -0.00 0.00 0.00 179.24 180.91 1i22 h ASP 92 N 0.07 0.52 -0.75 4.15 5.19 -1.70 -0.22 116.42 123.67 1i22 h ASP 92 Ca -0.03 0.02 -0.05 0.00 -0.62 0.00 0.00 57.03 56.35 1i22 h ASP 92 Cb 1.47 -0.08 -0.03 0.00 0.18 0.00 0.00 39.33 40.87 1i22 h ASP 92 CO 0.12 0.35 0.27 0.58 -3.12 0.00 0.00 179.24 177.44 1i22 h VAL 93 N 0.65 1.26 -0.79 -1.35 2.07 -0.68 0.18 116.25 117.59 1i22 h VAL 93 Ca 0.27 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 66.90 1i22 h VAL 93 Cb 0.14 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.27 1i22 h VAL 93 CO -0.16 0.34 0.35 0.00 0.02 0.00 0.00 177.57 178.12 1i22 h ALA 94 N 1.14 1.02 -0.08 1.67 0.00 -0.49 -1.31 119.26 121.21 1i22 h ALA 94 Ca 0.25 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 1i22 h ALA 94 Cb 0.26 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1i22 h ALA 94 CO -0.02 0.62 -0.15 0.00 0.00 0.00 0.00 179.25 179.70 1i22 h ALA 96 N 0.50 1.71 -0.64 0.00 0.00 -0.60 -1.01 119.26 119.22 1i22 h ALA 96 Ca 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1i22 h ALA 96 Cb 0.73 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1i22 h ALA 96 CO 0.03 0.13 0.28 0.87 0.00 0.00 0.00 179.25 180.57 1i22 h LYS 97 N 0.78 0.92 -0.29 0.00 1.57 -1.08 -2.51 116.57 115.97 1i22 h LYS 97 Ca 0.37 -0.13 -0.08 0.00 -1.87 0.00 0.00 60.65 58.93 1i22 h LYS 97 Cb 0.39 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 1i22 h LYS 97 CO -0.14 0.73 -0.13 -0.09 -0.57 0.00 0.00 179.45 179.25 1i22 h ARG 98 N 0.92 0.59 -0.86 3.15 9.65 -1.15 -2.94 114.38 123.73 1i22 h ARG 98 Ca 0.22 -0.26 0.07 0.00 -1.10 0.00 0.00 59.98 58.91 1i22 h ARG 98 Cb 0.14 -0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 28.63 1i22 h ARG 98 CO -0.02 0.83 0.53 0.28 2.80 0.00 0.00 179.97 184.39 1i22 h VAL 99 N 0.34 1.03 -0.00 0.20 2.07 -0.86 -2.26 116.25 116.78 1i22 h VAL 99 Ca 0.07 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.26 1i22 h VAL 99 Cb 0.64 -0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1i22 h VAL 99 CO 0.04 0.18 -0.01 1.33 0.02 0.00 0.00 177.57 179.12 1i22 n VAL 100 N -4.63 0.00 0.44 2.57 0.24 -0.98 -2.71 118.33 113.26 1i22 n VAL 100 Ca 0.13 -0.00 0.13 0.00 -2.04 0.00 0.00 64.34 62.56 1i22 n VAL 100 Cb 0.19 -0.48 0.45 0.00 -1.47 0.00 0.00 33.84 32.53 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 0.01 0.00 -7.37 7.34 3.08 -1.23 -3.34 114.38 112.88 1i22 h ARG 101 Ca 0.00 0.00 -0.49 0.00 0.07 0.00 0.00 59.98 59.56 1i22 h ARG 101 Cb 0.42 0.00 0.13 0.00 0.08 0.00 0.00 29.97 30.60 1i22 h ARG 101 CO 0.00 0.00 0.30 -0.51 -1.07 0.00 0.00 179.97 178.69 1i22 s ASP 102 N -4.84 4.04 0.39 7.04 -0.00 -1.10 -4.89 116.67 117.32 1i22 s ASP 102 Ca 0.06 1.42 0.19 0.00 -0.00 0.00 0.00 52.55 54.23 1i22 s ASP 102 Cb 0.10 -2.13 1.12 0.00 -0.00 0.00 0.00 42.92 42.01 1i22 s ASP 102 CO 0.53 -2.27 1.75 -0.65 -0.00 0.00 0.00 175.17 174.52 1i22 h PRO 103 N -1.29 0.36 0.00 8.23 0.11 -1.89 -0.92 132.00 136.60 1i22 h PRO 103 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1i22 h PRO 103 Cb 1.27 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1i22 h PRO 103 CO 0.57 0.24 0.00 1.96 -0.21 0.00 0.00 178.00 180.55 1i22 h GLN 104 N 0.37 0.00 0.00 1.05 4.20 -1.90 -3.49 115.11 115.34 1i22 h GLN 104 Ca 0.63 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.34 1i22 h GLN 104 Cb 1.61 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.39 1i22 h GLN 104 CO -0.33 0.00 0.00 0.41 -0.67 0.00 0.00 178.83 178.24 1i22 n GLY 105 N 0.45 1.81 0.02 3.46 0.00 -0.35 -2.02 105.19 108.55 1i22 n GLY 105 Ca 0.02 -0.54 0.05 0.00 0.00 0.00 0.00 46.02 45.55 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 1.34 0.81 -0.61 3.06 -1.26 -2.85 119.36 119.84 1i22 n ILE 106 Ca 0.00 0.36 0.08 0.00 -2.50 0.00 0.00 62.75 60.69 1i22 n ILE 106 Cb 0.00 -1.22 0.43 0.00 0.54 0.00 0.00 39.64 39.39 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 -1.59 0.24 -0.26 9.51 1.74 -0.86 -2.72 116.66 122.73 1i22 n ARG 107 Ca 0.02 0.12 0.09 0.00 -0.77 0.00 0.00 57.85 57.32 1i22 n ARG 107 Cb 0.11 -1.50 0.34 0.00 -1.02 0.00 0.00 32.46 30.39 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 2.81 1.74 -2.52 7.54 0.00 -1.71 -3.39 119.26 123.74 1i22 h ALA 108 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.30 1i22 h ALA 108 Cb 0.16 -0.16 -0.12 0.00 0.00 0.00 0.00 17.79 17.67 1i22 h ALA 108 CO 0.00 0.06 0.10 -1.58 0.00 0.00 0.00 179.25 177.83 1i22 s TRP 109 N -5.73 3.28 0.38 0.00 0.51 -1.10 -4.92 118.94 111.36 1i22 s TRP 109 Ca -0.10 0.76 0.07 0.00 -2.12 0.00 0.00 56.10 54.71 1i22 s TRP 109 Cb 0.21 -2.80 0.76 0.00 -0.81 0.00 0.00 33.47 30.83 1i22 s TRP 109 CO 0.79 -0.31 1.94 -0.39 -0.51 0.00 0.00 176.95 178.48 1i22 h VAL 110 N 5.40 1.16 -0.90 4.03 -1.51 -1.90 -2.34 116.25 120.19 1i22 h VAL 110 Ca -0.28 -0.61 0.05 0.00 -1.23 0.00 0.00 66.70 64.64 1i22 h VAL 110 Cb 1.13 0.95 -0.06 0.00 -2.13 0.00 0.00 31.29 31.18 1i22 h VAL 110 CO 0.75 0.21 0.57 0.00 -1.23 0.00 0.00 177.57 177.87 1i22 h ALA 111 N 1.63 1.22 -0.57 5.19 0.00 -1.94 -0.55 119.26 124.24 1i22 h ALA 111 Ca 0.09 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1i22 h ALA 111 Cb 0.24 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1i22 h ALA 111 CO 0.00 0.37 -0.02 2.35 0.00 0.00 0.00 179.25 181.95 1i22 h TRP 112 N 1.07 1.09 -0.73 0.00 7.01 -1.76 0.01 115.95 122.64 1i22 h TRP 112 Ca 0.38 -0.19 -0.05 0.00 2.11 0.00 0.00 58.89 61.14 1i22 h TRP 112 Cb 0.10 -0.28 -0.03 0.00 -2.10 0.00 0.00 29.16 26.85 1i22 h TRP 112 CO -0.02 0.98 0.26 0.00 -2.79 0.00 0.00 178.44 176.87 1i22 h ARG 113 N 0.91 1.12 0.07 2.65 3.08 -0.98 0.58 114.38 121.82 1i22 h ARG 113 Ca 0.16 -0.22 -0.25 0.00 0.07 0.00 0.00 59.98 59.74 1i22 h ARG 113 Cb 0.56 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.43 1i22 h ARG 113 CO 0.03 0.93 -1.19 -0.91 -1.07 0.00 0.00 179.97 177.76 1i22 h ASN 114 N 1.08 0.24 -0.00 7.04 2.35 -0.86 -3.37 115.58 122.05 1i22 h ASN 114 Ca 0.24 -0.27 0.00 0.00 -0.55 0.00 0.00 56.30 55.72 1i22 h ASN 114 Cb 0.26 -0.08 0.00 0.00 0.05 0.00 0.00 38.32 38.55 1i22 h ASN 114 CO -0.01 1.21 -0.08 0.54 -1.65 0.00 0.00 177.43 177.44 1i22 n ARG 115 N -3.43 2.12 0.00 0.81 5.12 -0.03 -4.82 116.66 116.43 1i22 n ARG 115 Ca -0.06 -0.45 0.00 0.00 -1.93 0.00 0.00 57.85 55.41 1i22 n ARG 115 Cb 0.99 -0.92 0.00 0.00 -1.16 0.00 0.00 32.46 31.37 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 -2.23 2.37 -0.88 0.00 7.27 -0.20 -2.39 117.38 121.31 1i22 n GLN 117 Ca 0.00 0.85 0.00 0.00 0.07 0.00 0.00 57.00 57.92 1i22 n GLN 117 Cb 0.41 -2.62 0.00 0.00 2.41 0.00 0.00 30.24 30.44 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 3.09 -2.84 -4.80 1.69 5.03 -1.26 -4.96 115.26 111.22 1i22 n ASN 118 Ca 0.14 0.00 -0.22 0.00 0.87 0.00 0.00 54.58 55.37 1i22 n ASN 118 Cb 0.32 -1.97 -0.05 0.00 -1.02 0.00 0.00 39.78 37.06 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 -0.95 2.46 -0.12 3.52 1.81 -1.01 -5.07 118.95 119.60 1i22 s ARG 119 Ca 0.00 -1.54 -0.30 0.00 -1.72 0.00 0.00 55.73 52.17 1i22 s ARG 119 Cb 0.00 -2.26 -0.02 0.00 -0.45 0.00 0.00 34.95 32.22 1i22 s ARG 119 CO 0.00 -0.02 1.25 0.34 -0.68 0.00 0.00 175.30 176.20 1i22 s ASP 120 N -3.96 6.97 0.00 0.23 -1.08 -1.26 -4.86 116.67 112.71 1i22 s ASP 120 Ca 0.42 1.76 0.02 0.00 -0.52 0.00 0.00 52.55 54.23 1i22 s ASP 120 Cb -0.02 -2.55 0.05 0.00 -1.46 0.00 0.00 42.92 38.94 1i22 s ASP 120 CO 0.25 -0.70 1.01 1.33 0.52 0.00 0.00 175.17 177.58 1i22 n VAL 121 N 5.07 0.92 -0.19 1.11 0.24 -1.26 -4.67 118.33 119.55 1i22 n VAL 121 Ca 0.13 -0.96 0.16 0.00 -2.04 0.00 0.00 64.34 61.63 1i22 n VAL 121 Cb 0.45 0.54 0.50 0.00 -1.47 0.00 0.00 33.84 33.86 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 0.37 0.42 -0.95 7.34 3.08 -1.93 -1.28 114.38 121.44 1i22 h ARG 122 Ca 0.00 -0.03 0.24 0.00 0.07 0.00 0.00 59.98 60.26 1i22 h ARG 122 Cb 0.51 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 30.40 1i22 h ARG 122 CO 0.00 0.28 0.64 -0.56 -1.07 0.00 0.00 179.97 179.25 1i22 h GLN 123 N 0.43 0.29 -0.28 0.04 3.07 -1.98 -1.37 115.11 115.31 1i22 h GLN 123 Ca 0.40 -0.02 0.08 0.00 0.09 0.00 0.00 58.65 59.20 1i22 h GLN 123 Cb 0.93 -0.07 -0.01 0.00 0.08 0.00 0.00 27.48 28.41 1i22 h GLN 123 CO -0.14 0.20 0.21 1.88 0.09 0.00 0.00 178.83 181.07 1i22 h TYR 124 N 0.30 0.00 0.00 0.06 0.05 -1.56 -2.81 116.97 113.01 1i22 h TYR 124 Ca 0.49 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.27 1i22 h TYR 124 Cb 1.41 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.15 1i22 h TYR 124 CO -0.00 0.00 0.00 1.33 -1.05 0.00 0.00 178.16 178.44 1i22 n VAL 125 N -4.35 0.95 -1.79 -2.88 0.24 -0.54 -4.86 118.33 105.10 1i22 n VAL 125 Ca 0.04 -0.96 -0.42 0.00 -2.04 0.00 0.00 64.34 60.96 1i22 n VAL 125 Cb 0.37 0.53 -0.03 0.00 -1.47 0.00 0.00 33.84 33.23 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 -0.95 4.16 0.00 7.34 -1.52 -1.06 -2.63 119.66 124.99 1i22 s GLN 126 Ca 0.00 2.51 0.00 0.00 -1.95 0.00 0.00 55.36 55.92 1i22 s GLN 126 Cb 0.00 -3.53 0.00 0.00 -0.22 0.00 0.00 33.01 29.26 1i22 s GLN 126 CO 0.00 -0.79 0.00 0.41 -0.25 0.00 0.00 175.29 174.66 1i22 n GLY 127 N 4.12 0.70 0.06 3.09 0.00 -1.26 -4.92 105.19 106.98 1i22 n GLY 127 Ca 0.17 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.31 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 1.33 0.84 0.39 0.00 0.00 -1.26 -4.94 105.19 101.55 1i22 n GLY 129 Ca 0.03 -0.45 0.14 0.00 0.00 0.00 0.00 46.02 45.74 1i22 n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65