#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 2.81 0.51 3.15 1.01 -1.26 0.27 120.40 126.89 1i22 s VAL 2 Ca 0.00 -0.73 -0.16 0.00 0.00 0.00 0.00 61.98 61.09 1i22 s VAL 2 Cb 0.00 -2.27 -0.08 0.00 0.00 0.00 0.00 36.38 34.04 1i22 s VAL 2 CO 0.00 0.44 0.98 -0.36 0.00 0.00 0.00 175.10 176.16 1i22 s PHE 3 N 1.39 3.46 0.34 5.22 0.08 -0.53 -5.01 117.98 122.93 1i22 s PHE 3 Ca 0.05 1.45 -0.15 0.00 0.12 0.00 0.00 56.93 58.40 1i22 s PHE 3 Cb -0.14 -2.78 -0.09 0.00 -0.57 0.00 0.00 43.02 39.45 1i22 s PHE 3 CO -0.07 -0.36 0.75 -1.21 -0.10 0.00 0.00 175.22 174.22 1i22 s GLU 4 N -4.08 3.98 0.09 0.44 0.41 -1.26 -4.92 118.70 113.36 1i22 s GLU 4 Ca 0.59 0.66 -0.23 0.00 -0.41 0.00 0.00 54.97 55.58 1i22 s GLU 4 Cb -0.10 -2.41 -0.07 0.00 -1.78 0.00 0.00 34.13 29.77 1i22 s GLU 4 CO 0.32 0.12 1.38 -0.09 -0.49 0.00 0.00 175.26 176.49 1i22 h ARG 5 N 2.09 -0.23 -0.24 1.61 2.43 -1.97 -1.63 114.38 116.45 1i22 h ARG 5 Ca -0.48 0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 58.66 1i22 h ARG 5 Cb 1.18 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 1i22 h ARG 5 CO 0.65 -0.15 -0.08 0.00 -1.51 0.00 0.00 179.97 178.88 1i22 h GLU 7 N 0.35 0.44 0.02 0.00 4.81 -1.83 0.72 114.58 119.10 1i22 h GLU 7 Ca 0.07 -0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.26 1i22 h GLU 7 Cb 0.37 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1i22 h GLU 7 CO 0.02 0.37 -0.06 1.25 -0.73 0.00 0.00 179.01 179.85 1i22 h LEU 8 N 0.40 -0.18 -0.48 1.64 5.85 -0.96 -1.44 115.31 120.14 1i22 h LEU 8 Ca 0.11 0.02 0.10 0.00 0.84 0.00 0.00 57.88 58.95 1i22 h LEU 8 Cb 0.05 0.07 -0.09 0.00 0.37 0.00 0.00 40.66 41.07 1i22 h LEU 8 CO -0.02 -0.10 -0.06 0.00 -0.34 0.00 0.00 178.44 177.92 1i22 h ALA 9 N 0.85 0.39 -0.82 1.25 0.00 -0.90 -0.69 119.26 119.33 1i22 h ALA 9 Ca 0.02 0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 1i22 h ALA 9 Cb 0.14 0.31 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1i22 h ALA 9 CO -0.05 -0.42 0.41 0.00 0.00 0.00 0.00 179.25 179.19 1i22 h ARG 10 N 0.05 1.17 -0.36 0.00 3.08 -0.56 -1.37 114.38 116.40 1i22 h ARG 10 Ca 0.24 -0.16 -0.12 0.00 0.07 0.00 0.00 59.98 60.01 1i22 h ARG 10 Cb 0.37 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.19 1i22 h ARG 10 CO -0.45 0.89 -0.25 1.15 -1.07 0.00 0.00 179.97 180.24 1i22 h THR 11 N 1.16 1.29 -0.26 2.04 2.02 -0.12 -0.90 112.91 118.13 1i22 h THR 11 Ca 0.28 -1.40 -0.11 0.00 0.77 0.00 0.00 66.41 65.96 1i22 h THR 11 Cb 0.09 1.40 -0.01 0.00 -1.74 0.00 0.00 68.15 67.89 1i22 h THR 11 CO -0.04 0.46 -0.28 -0.07 0.37 0.00 0.00 175.52 175.96 1i22 h LEU 12 N 0.60 0.54 -0.47 2.58 3.38 -1.07 0.42 115.31 121.27 1i22 h LEU 12 Ca 0.07 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1i22 h LEU 12 Cb 0.82 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.40 1i22 h LEU 12 CO 0.07 0.80 0.13 0.50 0.09 0.00 0.00 178.44 180.03 1i22 h LYS 13 N 0.46 0.75 -0.39 1.13 1.63 -1.15 -1.65 116.57 117.35 1i22 h LYS 13 Ca 0.06 -0.17 -0.04 0.00 -0.85 0.00 0.00 60.65 59.65 1i22 h LYS 13 Cb 0.72 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 32.23 1i22 h LYS 13 CO 0.06 0.72 0.06 -0.09 -3.45 0.00 0.00 179.45 176.75 1i22 h ARG 14 N 0.64 0.59 -0.05 1.90 2.43 -0.61 -2.21 114.38 117.07 1i22 h ARG 14 Ca 0.15 -0.11 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1i22 h ARG 14 Cb 0.29 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 1i22 h ARG 14 CO -0.00 0.57 0.00 1.28 -1.51 0.00 0.00 179.97 180.31 1i22 n LEU 15 N -4.30 0.25 -0.32 3.80 4.77 0.09 -4.91 117.00 116.37 1i22 n LEU 15 Ca 0.02 -0.12 -0.03 0.00 -0.03 0.00 0.00 56.01 55.85 1i22 n LEU 15 Cb 0.22 -0.03 -0.00 0.00 -2.33 0.00 0.00 43.42 41.27 1i22 n LEU 15 CO 0.39 0.06 -0.04 0.61 -1.33 0.00 0.00 177.39 177.08 1i22 n GLY 16 N 0.57 0.31 0.09 -0.72 0.00 -0.83 -4.95 105.19 99.66 1i22 n GLY 16 Ca 0.02 -0.79 0.01 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.55 0.63 -1.74 1.61 2.81 -0.65 -4.52 117.12 113.70 1i22 n MET 17 Ca -0.03 0.16 -0.40 0.00 -1.81 0.00 0.00 57.70 55.62 1i22 n MET 17 Cb 0.46 -1.76 -0.03 0.00 -0.71 0.00 0.00 33.22 31.18 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 -5.62 5.14 0.00 7.83 2.15 -1.26 -1.62 116.67 123.30 1i22 s ASP 18 Ca -0.04 1.23 0.00 0.00 0.43 0.00 0.00 52.55 54.17 1i22 s ASP 18 Cb 0.09 -2.51 0.00 0.00 -0.30 0.00 0.00 42.92 40.20 1i22 s ASP 18 CO 0.82 -2.31 0.00 0.61 -0.17 0.00 0.00 175.17 174.12 1i22 n GLY 19 N 5.77 0.82 3.65 2.66 0.00 0.23 -4.88 105.19 113.44 1i22 n GLY 19 Ca 0.29 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.00 2.30 -2.17 1.61 9.36 -0.64 -0.71 117.16 124.90 1i22 n TYR 20 Ca 0.00 -0.15 -0.19 0.00 3.32 0.00 0.00 57.90 60.88 1i22 n TYR 20 Cb 0.00 -2.72 -0.03 0.00 -0.63 0.00 0.00 39.34 35.96 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 7.44 -1.46 -0.51 2.98 5.12 -1.26 -1.84 116.66 127.13 1i22 n ARG 21 Ca 0.24 0.97 0.00 0.00 -1.93 0.00 0.00 57.85 57.13 1i22 n ARG 21 Cb 0.36 -5.46 0.00 0.00 -1.16 0.00 0.00 32.46 26.19 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 -0.93 0.75 3.53 -0.13 0.00 0.11 -5.03 105.19 103.49 1i22 n GLY 22 Ca -0.22 0.00 -0.41 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 -2.74 5.22 0.71 -0.61 1.01 -0.77 -4.91 121.20 119.12 1i22 s ILE 23 Ca 0.00 -0.10 -0.11 0.00 0.00 0.00 0.00 60.65 60.44 1i22 s ILE 23 Cb 0.00 -3.78 0.02 0.00 0.01 0.00 0.00 42.46 38.71 1i22 s ILE 23 CO 0.00 -0.07 1.07 -0.94 0.00 0.00 0.00 174.94 175.00 1i22 s SER 24 N 1.73 5.13 0.22 3.58 1.04 -1.26 0.76 113.70 124.90 1i22 s SER 24 Ca 0.09 1.71 -0.07 0.00 0.48 0.00 0.00 55.95 58.16 1i22 s SER 24 Cb -0.17 -2.51 0.31 0.00 0.10 0.00 0.00 66.02 63.75 1i22 s SER 24 CO 0.11 -1.62 1.80 0.25 0.98 0.00 0.00 173.24 174.77 1i22 h LEU 25 N -0.73 0.57 -1.12 2.42 5.85 -1.90 -1.47 115.31 118.93 1i22 h LEU 25 Ca -0.44 0.04 0.05 0.00 0.84 0.00 0.00 57.88 58.38 1i22 h LEU 25 Cb 1.22 -0.07 -0.06 0.00 0.37 0.00 0.00 40.66 42.12 1i22 h LEU 25 CO 0.55 0.35 0.60 0.00 -0.34 0.00 0.00 178.44 179.59 1i22 h ALA 26 N 1.40 1.47 -0.40 1.25 0.00 -1.92 0.85 119.26 121.92 1i22 h ALA 26 Ca 0.34 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 1i22 h ALA 26 Cb 0.28 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1i22 h ALA 26 CO -0.22 0.41 0.24 -0.91 0.00 0.00 0.00 179.25 178.77 1i22 h ASN 27 N 1.08 0.47 -0.37 0.00 2.35 -1.59 0.22 115.58 117.73 1i22 h ASN 27 Ca 0.38 -0.05 -0.07 0.00 -0.55 0.00 0.00 56.30 56.01 1i22 h ASN 27 Cb 0.13 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.36 1i22 h ASN 27 CO -0.14 0.38 -0.02 -0.50 -1.65 0.00 0.00 177.43 175.50 1i22 h TRP 28 N 0.52 0.82 -0.32 1.19 4.06 -0.83 -0.51 115.95 120.88 1i22 h TRP 28 Ca 0.14 -0.12 -0.11 0.00 2.06 0.00 0.00 58.89 60.86 1i22 h TRP 28 Cb -0.01 -0.22 -0.01 0.00 -1.00 0.00 0.00 29.16 27.92 1i22 h TRP 28 CO -0.04 0.77 -0.24 0.52 -3.56 0.00 0.00 178.44 175.89 1i22 h MET 29 N 0.71 0.73 -0.57 0.49 2.86 -0.42 -2.23 114.93 116.50 1i22 h MET 29 Ca 0.14 -0.36 -0.02 0.00 -2.06 0.00 0.00 59.70 57.41 1i22 h MET 29 Cb 0.47 -0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.10 1i22 h MET 29 CO 0.02 0.97 0.29 0.00 1.06 0.00 0.00 176.91 179.25 1i22 h LEU 31 N 0.79 0.59 -0.35 0.00 5.85 -0.91 -2.62 115.31 118.67 1i22 h LEU 31 Ca 0.20 -0.23 -0.04 0.00 0.84 0.00 0.00 57.88 58.65 1i22 h LEU 31 Cb 0.05 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.91 1i22 h LEU 31 CO -0.03 0.66 0.06 0.00 -0.34 0.00 0.00 178.44 178.79 1i22 h ALA 32 N 0.95 0.46 -0.27 1.25 0.00 -0.88 0.87 119.26 121.63 1i22 h ALA 32 Ca 0.12 -0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.89 1i22 h ALA 32 Cb 0.30 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.91 1i22 h ALA 32 CO 0.00 0.16 -0.06 -0.22 0.00 0.00 0.00 179.25 179.12 1i22 h LYS 33 N 0.41 0.01 0.00 0.00 1.63 -1.14 0.35 116.57 117.82 1i22 h LYS 33 Ca 0.11 -0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.86 1i22 h LYS 33 Cb 0.35 -0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.97 1i22 h LYS 33 CO 0.01 0.00 -0.20 -1.49 -3.45 0.00 0.00 179.45 174.32 1i22 h TRP 34 N 0.01 0.00 0.00 1.91 4.06 -1.35 -1.23 115.95 119.34 1i22 h TRP 34 Ca 0.13 0.00 -0.15 0.00 2.06 0.00 0.00 58.89 60.93 1i22 h TRP 34 Cb 0.20 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 28.34 1i22 h TRP 34 CO -0.26 0.20 -0.82 0.93 -3.56 0.00 0.00 178.44 174.92 1i22 h GLU 35 N 0.00 0.00 0.00 0.49 4.39 -0.45 -3.43 114.58 115.58 1i22 h GLU 35 Ca -0.00 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1i22 h GLU 35 Cb 1.12 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 1i22 h GLU 35 CO 0.03 1.00 0.00 -1.13 -1.16 0.00 0.00 179.01 177.75 1i22 n SER 36 N -4.49 0.50 -0.75 1.42 3.41 -0.06 -4.91 113.62 108.74 1i22 n SER 36 Ca -0.24 -0.81 -0.08 0.00 -0.26 0.00 0.00 58.87 57.47 1i22 n SER 36 Cb 0.61 0.21 -0.03 0.00 -0.26 0.00 0.00 64.21 64.75 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 0.21 0.69 2.23 5.00 0.00 -0.20 -2.11 105.19 111.02 1i22 n GLY 37 Ca 0.00 -0.62 -0.09 0.00 0.00 0.00 0.00 46.02 45.31 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 -3.18 -0.10 -4.04 1.61 0.53 -1.15 -4.79 117.16 106.04 1i22 n TYR 38 Ca -0.09 0.00 -0.35 0.00 -1.02 0.00 0.00 57.90 56.44 1i22 n TYR 38 Cb 0.38 -1.86 -0.12 0.00 -1.03 0.00 0.00 39.34 36.70 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 -2.84 5.08 0.31 7.72 2.47 -0.90 -1.45 114.94 125.35 1i22 s ASN 39 Ca 0.00 -0.12 0.26 0.00 0.42 0.00 0.00 52.86 53.41 1i22 s ASN 39 Cb 0.00 -1.87 1.02 0.00 -1.45 0.00 0.00 41.25 38.95 1i22 s ASN 39 CO 0.00 0.08 1.77 0.71 -3.72 0.00 0.00 177.10 175.94 1i22 h THR 40 N 5.26 0.00 -0.19 -5.21 1.35 -0.51 -3.00 112.91 110.61 1i22 h THR 40 Ca -0.36 -0.33 0.00 0.00 -0.55 0.00 0.00 66.41 65.17 1i22 h THR 40 Cb 1.18 1.15 0.00 0.00 -1.73 0.00 0.00 68.15 68.75 1i22 h THR 40 CO 0.63 0.00 0.00 0.54 -0.25 0.00 0.00 175.52 176.44 1i22 n ARG 41 N -2.43 2.35 -1.98 4.72 3.00 -1.26 -4.09 116.66 116.97 1i22 n ARG 41 Ca 0.02 -2.00 -0.40 0.00 -0.01 0.00 0.00 57.85 55.46 1i22 n ARG 41 Cb 0.27 -1.48 -0.01 0.00 0.00 0.00 0.00 32.46 31.24 1i22 n ARG 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1i22 s ALA 42 N -1.77 3.44 -0.00 7.54 0.00 -1.14 -4.79 121.76 125.03 1i22 s ALA 42 Ca 0.33 1.37 -0.02 0.00 0.00 0.00 0.00 51.96 53.64 1i22 s ALA 42 Cb 0.21 -3.53 -0.00 0.00 0.00 0.00 0.00 23.12 19.80 1i22 s ALA 42 CO 0.31 -0.86 0.04 0.95 0.00 0.00 0.00 175.76 176.20 1i22 s THR 43 N -1.17 0.04 -0.08 0.00 -4.23 -1.26 -1.21 115.64 107.74 1i22 s THR 43 Ca 0.53 -0.36 -0.03 0.00 -1.18 0.00 0.00 61.69 60.65 1i22 s THR 43 Cb -0.42 -0.18 0.04 0.00 1.34 0.00 0.00 72.50 73.29 1i22 s THR 43 CO 0.55 -0.20 0.14 0.21 -0.54 0.00 0.00 174.62 174.79 1i22 s ASN 44 N -0.60 0.67 -0.01 3.99 2.47 -0.89 -4.98 114.94 115.59 1i22 s ASN 44 Ca -0.07 0.29 -0.20 0.00 0.42 0.00 0.00 52.86 53.30 1i22 s ASN 44 Cb -0.04 0.21 -0.05 0.00 -1.45 0.00 0.00 41.25 39.91 1i22 s ASN 44 CO -0.00 -0.23 0.59 -0.47 -3.72 0.00 0.00 177.10 173.27 1i22 s TYR 45 N 2.11 3.67 -0.77 0.43 6.14 -1.26 0.02 117.35 127.69 1i22 s TYR 45 Ca 0.01 1.18 0.03 0.00 0.64 0.00 0.00 57.07 58.94 1i22 s TYR 45 Cb -0.12 -2.61 0.21 0.00 0.42 0.00 0.00 41.96 39.86 1i22 s TYR 45 CO -0.05 0.34 0.67 0.09 0.64 0.00 0.00 175.55 177.24 1i22 n ASN 46 N 2.80 3.67 0.23 4.32 3.02 0.19 -4.95 115.26 124.53 1i22 n ASN 46 Ca -0.07 -3.25 0.10 0.00 -0.03 0.00 0.00 54.58 51.34 1i22 n ASN 46 Cb 0.51 -0.85 0.35 0.00 -0.61 0.00 0.00 39.78 39.19 1i22 n ASN 46 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1i22 h ALA 47 N 5.32 1.97 0.11 5.41 0.00 -1.94 0.46 119.26 130.59 1i22 h ALA 47 Ca 0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 1i22 h ALA 47 Cb 0.74 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1i22 h ALA 47 CO 0.81 -0.90 -0.05 0.78 0.00 0.00 0.00 179.25 179.88 1i22 h GLY 48 N 0.00 -0.17 -1.39 0.00 0.00 -1.93 -3.33 103.07 96.25 1i22 h GLY 48 Ca 0.09 0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.48 1i22 h GLY 48 CO -0.00 -0.06 -0.04 2.09 0.00 0.00 0.00 176.54 178.53 1i22 n ASP 49 N -2.41 2.46 -2.27 0.19 5.68 -0.71 -4.95 116.55 114.53 1i22 n ASP 49 Ca -0.02 -1.80 -0.13 0.00 -0.50 0.00 0.00 54.79 52.34 1i22 n ASP 49 Cb 0.06 0.03 0.05 0.00 -1.14 0.00 0.00 41.12 40.12 1i22 n ASP 49 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 1i22 n ARG 50 N 0.87 -4.44 -4.30 0.11 1.74 0.15 -4.64 116.66 106.16 1i22 n ARG 50 Ca 0.15 0.47 -0.28 0.00 -0.77 0.00 0.00 57.85 57.43 1i22 n ARG 50 Cb 0.52 -4.42 -0.10 0.00 -1.02 0.00 0.00 32.46 27.43 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 -3.26 4.12 0.06 0.55 1.04 -1.04 -4.60 113.70 110.55 1i22 s SER 51 Ca 0.29 -0.58 0.08 0.00 0.48 0.00 0.00 55.95 56.22 1i22 s SER 51 Cb -0.13 -0.65 -0.03 0.00 0.10 0.00 0.00 66.02 65.31 1i22 s SER 51 CO 0.41 0.13 -0.22 -0.89 0.98 0.00 0.00 173.24 173.65 1i22 s THR 52 N -1.53 1.77 -0.15 2.02 2.01 -1.26 0.54 115.64 119.04 1i22 s THR 52 Ca 0.23 -1.31 -0.05 0.00 0.31 0.00 0.00 61.69 60.87 1i22 s THR 52 Cb -0.09 -1.55 -0.03 0.00 0.01 0.00 0.00 72.50 70.84 1i22 s THR 52 CO 0.13 0.18 0.01 -1.81 -0.69 0.00 0.00 174.62 172.45 1i22 s ASP 53 N -1.34 5.24 -0.03 3.53 1.01 0.10 -0.95 116.67 124.23 1i22 s ASP 53 Ca 0.08 0.01 0.07 0.00 0.71 0.00 0.00 52.55 53.43 1i22 s ASP 53 Cb -0.09 -1.81 -0.02 0.00 1.01 0.00 0.00 42.92 42.01 1i22 s ASP 53 CO 0.02 0.21 -0.25 -0.31 0.21 0.00 0.00 175.17 175.06 1i22 s TYR 54 N 0.12 2.39 0.01 4.23 2.02 -0.14 -2.09 117.35 123.88 1i22 s TYR 54 Ca 0.02 -0.45 0.00 0.00 -0.37 0.00 0.00 57.07 56.27 1i22 s TYR 54 Cb -0.13 -1.53 0.00 0.00 -0.40 0.00 0.00 41.96 39.90 1i22 s TYR 54 CO 0.02 -0.04 0.00 0.41 -1.57 0.00 0.00 175.55 174.37 1i22 n GLY 55 N 2.50 -1.71 0.43 0.71 0.00 -0.35 -1.30 105.19 105.46 1i22 n GLY 55 Ca -0.16 -1.28 0.25 0.00 0.00 0.00 0.00 46.02 44.82 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 -0.02 0.54 -0.04 -0.61 2.10 -1.69 0.17 117.51 117.96 1i22 h ILE 56 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 1i22 h ILE 56 Cb 0.02 0.61 0.00 0.00 -1.09 0.00 0.00 36.82 36.36 1i22 h ILE 56 CO 0.00 0.00 0.00 0.49 -1.08 0.00 0.00 178.15 177.56 1i22 n PHE 57 N -4.14 0.04 -3.66 2.19 0.99 -1.26 -3.96 117.46 107.66 1i22 n PHE 57 Ca 0.14 -0.04 -0.28 0.00 -0.00 0.00 0.00 57.45 57.26 1i22 n PHE 57 Cb 0.81 -0.00 0.04 0.00 -1.00 0.00 0.00 39.48 39.33 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 0.54 -1.83 -2.66 -1.08 1.13 0.60 -4.90 117.38 109.19 1i22 n GLN 58 Ca 0.06 0.51 -0.42 0.00 -1.94 0.00 0.00 57.00 55.21 1i22 n GLN 58 Cb 0.26 -4.44 -0.03 0.00 0.11 0.00 0.00 30.24 26.15 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 -3.51 4.72 0.34 5.09 1.01 -0.42 -4.39 121.20 124.04 1i22 s ILE 59 Ca 0.39 1.96 -0.26 0.00 0.00 0.00 0.00 60.65 62.74 1i22 s ILE 59 Cb -0.13 -4.26 -0.09 0.00 0.01 0.00 0.00 42.46 37.99 1i22 s ILE 59 CO 0.85 0.11 1.04 0.21 0.00 0.00 0.00 174.94 177.15 1i22 s ASN 60 N 1.06 7.08 0.00 3.58 3.84 -1.26 -0.96 114.94 128.27 1i22 s ASN 60 Ca 0.52 2.06 0.27 0.00 0.21 0.00 0.00 52.86 55.93 1i22 s ASN 60 Cb -0.22 -2.60 0.94 0.00 -0.55 0.00 0.00 41.25 38.83 1i22 s ASN 60 CO 0.26 -0.26 1.72 -1.54 -2.79 0.00 0.00 177.10 174.48 1i22 n SER 61 N 0.53 0.21 0.03 -4.21 3.41 -0.12 -2.24 113.62 111.23 1i22 n SER 61 Ca 0.02 0.20 -0.12 0.00 -0.26 0.00 0.00 58.87 58.71 1i22 n SER 61 Cb 0.48 -0.20 -0.00 0.00 -0.26 0.00 0.00 64.21 64.23 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 0.52 0.00 4.33 2.43 -1.85 -3.41 114.38 116.40 1i22 h ARG 62 Ca 0.00 -0.43 -0.11 0.00 -0.81 0.00 0.00 59.98 58.63 1i22 h ARG 62 Cb 0.50 0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 30.13 1i22 h ARG 62 CO 0.00 1.06 -1.42 0.66 -1.51 0.00 0.00 179.97 178.76 1i22 n TYR 63 N -3.86 0.00 -0.12 2.20 4.02 -1.24 -0.92 117.16 117.24 1i22 n TYR 63 Ca -0.05 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 57.59 1i22 n TYR 63 Cb 0.73 -0.30 -0.09 0.00 -0.02 0.00 0.00 39.34 39.66 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 -2.20 0.00 -4.55 -0.72 7.02 -0.95 -1.16 117.44 114.88 1i22 n TRP 64 Ca -0.10 0.00 -0.27 0.00 -1.02 0.00 0.00 57.50 56.12 1i22 n TRP 64 Cb 0.67 -0.84 -0.10 0.00 -2.42 0.00 0.00 31.31 28.62 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 -3.67 4.09 0.00 0.00 2.47 -0.79 -4.42 114.94 112.62 1i22 s ASN 66 Ca 0.34 -0.35 0.01 0.00 0.42 0.00 0.00 52.86 53.28 1i22 s ASN 66 Cb 0.06 -1.65 0.01 0.00 -1.45 0.00 0.00 41.25 38.22 1i22 s ASN 66 CO 0.18 0.10 0.63 -0.90 -3.72 0.00 0.00 177.10 173.38 1i22 n ASP 67 N 3.95 1.27 0.00 -4.21 5.68 -1.26 -1.84 116.55 120.13 1i22 n ASP 67 Ca -0.18 -1.23 0.00 0.00 -0.50 0.00 0.00 54.79 52.87 1i22 n ASP 67 Cb 0.52 -0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.50 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 -0.06 2.90 0.51 6.12 0.00 -1.26 -4.78 105.19 108.62 1i22 n GLY 68 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.98 2.86 -3.87 1.61 2.85 -1.26 -4.96 118.16 113.40 1i22 n LYS 69 Ca 0.00 -1.93 -0.36 0.00 -1.05 0.00 0.00 58.31 54.97 1i22 n LYS 69 Cb 0.00 -1.22 -0.14 0.00 -0.65 0.00 0.00 35.03 33.03 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 -1.00 3.45 0.91 0.58 2.01 -1.26 -4.96 115.64 115.38 1i22 s THR 70 Ca 0.19 -0.67 -0.12 0.00 0.31 0.00 0.00 61.69 61.40 1i22 s THR 70 Cb 0.10 -2.68 0.08 0.00 0.01 0.00 0.00 72.50 70.01 1i22 s THR 70 CO 0.13 0.27 0.78 -0.81 -0.69 0.00 0.00 174.62 174.30 1i22 n PRO 71 N 4.79 -0.29 -2.18 4.92 -0.04 -1.26 -2.58 135.00 138.36 1i22 n PRO 71 Ca -0.17 -0.03 -0.10 0.00 -0.04 0.00 0.00 63.50 63.17 1i22 n PRO 71 Cb 0.49 -2.12 -0.01 0.00 -0.04 0.00 0.00 33.50 31.82 1i22 n PRO 71 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i22 n GLY 72 N 0.93 -0.16 3.74 0.55 0.00 -1.26 -4.85 105.19 104.14 1i22 n GLY 72 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.34 3.63 -0.22 4.61 0.00 -1.07 -4.87 121.76 121.51 1i22 s ALA 73 Ca 0.00 1.33 0.03 0.00 0.00 0.00 0.00 51.96 53.32 1i22 s ALA 73 Cb 0.00 -3.56 -0.15 0.00 0.00 0.00 0.00 23.12 19.41 1i22 s ALA 73 CO 0.00 -0.74 -0.18 0.28 0.00 0.00 0.00 175.76 175.12 1i22 n VAL 74 N 2.41 1.27 -3.54 0.00 0.31 -0.10 -5.03 118.33 113.64 1i22 n VAL 74 Ca 0.07 -0.50 -0.20 0.00 -0.01 0.00 0.00 64.34 63.69 1i22 n VAL 74 Cb 0.40 -1.23 0.08 0.00 -0.91 0.00 0.00 33.84 32.17 1i22 n VAL 74 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 1i22 n ASN 75 N -3.11 -3.22 0.16 4.52 5.15 -1.14 -4.92 115.26 112.69 1i22 n ASN 75 Ca -0.39 -0.64 0.19 0.00 -0.60 0.00 0.00 54.58 53.14 1i22 n ASN 75 Cb 0.93 -4.88 0.79 0.00 -0.53 0.00 0.00 39.78 36.09 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 0.93 1.91 -0.00 5.20 0.00 -1.16 -0.60 119.26 125.54 1i22 h ALA 76 Ca -0.59 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.31 1i22 h ALA 76 Cb 1.35 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.16 1i22 h ALA 76 CO 0.54 -0.47 -0.20 0.00 0.00 0.00 0.00 179.25 179.12 1i22 n HIS 78 N -1.46 -1.88 -3.92 0.00 -0.00 -0.23 -4.98 115.22 102.75 1i22 n HIS 78 Ca 0.07 0.80 -0.10 0.00 -0.00 0.00 0.00 57.72 58.49 1i22 n HIS 78 Cb 0.33 -4.23 -0.10 0.00 -0.00 0.00 0.00 29.99 25.99 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 -6.67 1.82 -0.01 2.41 0.20 -1.26 -5.08 118.68 110.08 1i22 s LEU 79 Ca 0.04 -0.35 -0.25 0.00 0.69 0.00 0.00 54.13 54.26 1i22 s LEU 79 Cb -0.01 0.47 -0.04 0.00 -0.43 0.00 0.00 46.19 46.18 1i22 s LEU 79 CO 0.82 -0.37 0.78 -0.55 -0.29 0.00 0.00 176.35 176.75 1i22 s SER 80 N -1.51 7.14 0.58 3.68 0.15 -1.26 -1.89 113.70 120.59 1i22 s SER 80 Ca -0.14 1.37 0.27 0.00 0.70 0.00 0.00 55.95 58.16 1i22 s SER 80 Cb -0.08 -2.46 1.59 0.00 -1.71 0.00 0.00 66.02 63.36 1i22 s SER 80 CO -0.00 -0.10 2.08 0.00 1.20 0.00 0.00 173.24 176.42 1i22 h SER 82 N 0.00 0.00 0.83 0.00 0.87 -1.89 0.97 113.55 114.33 1i22 h SER 82 Ca 0.11 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.67 1i22 h SER 82 Cb 0.55 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.51 1i22 h SER 82 CO -0.00 0.03 0.00 0.29 -0.53 0.00 0.00 176.83 176.62 1i22 n LYS 83 N -3.57 0.09 -0.22 2.24 4.01 0.01 -1.90 118.16 118.82 1i22 n LYS 83 Ca -0.02 0.23 0.08 0.00 -0.51 0.00 0.00 58.31 58.08 1i22 n LYS 83 Cb 0.13 -1.64 0.22 0.00 -0.51 0.00 0.00 35.03 33.24 1i22 n LYS 83 CO 0.00 0.00 0.00 1.28 -1.11 0.00 0.00 177.40 177.57 1i22 n LEU 84 N -1.80 2.45 -0.60 -0.35 4.77 0.34 -3.93 117.00 117.87 1i22 n LEU 84 Ca 0.04 -1.20 0.05 0.00 -0.03 0.00 0.00 56.01 54.88 1i22 n LEU 84 Cb 0.27 -0.29 0.14 0.00 -2.33 0.00 0.00 43.42 41.20 1i22 n LEU 84 CO 0.21 0.60 0.60 0.18 -1.33 0.00 0.00 177.39 177.65 1i22 n LEU 85 N 0.84 2.78 0.00 2.23 4.77 -0.80 -3.68 117.00 123.13 1i22 n LEU 85 Ca 0.16 -1.86 -0.17 0.00 -0.03 0.00 0.00 56.01 54.11 1i22 n LEU 85 Cb 0.40 -0.20 0.05 0.00 -2.33 0.00 0.00 43.42 41.34 1i22 n LEU 85 CO 0.11 0.68 0.26 -0.90 -1.33 0.00 0.00 177.39 176.21 1i22 n ASP 86 N 0.52 1.85 -0.29 -1.43 3.85 -1.25 -4.52 116.55 115.27 1i22 n ASP 86 Ca 0.11 -2.31 0.13 0.00 -0.71 0.00 0.00 54.79 52.01 1i22 n ASP 86 Cb 0.40 -0.30 0.62 0.00 -1.35 0.00 0.00 41.12 40.49 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 -2.36 0.91 -4.37 -1.12 8.00 -1.26 -4.76 116.55 111.59 1i22 n ASP 87 Ca 0.11 -1.39 -0.37 0.00 0.71 0.00 0.00 54.79 53.86 1i22 n ASP 87 Cb 0.50 -0.02 -0.13 0.00 -0.02 0.00 0.00 41.12 41.45 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 -1.86 5.04 -0.00 -2.24 3.84 -1.26 -4.98 114.94 113.47 1i22 s ASN 88 Ca 0.38 -0.52 0.19 0.00 0.21 0.00 0.00 52.86 53.12 1i22 s ASN 88 Cb 0.20 -1.88 0.54 0.00 -0.55 0.00 0.00 41.25 39.56 1i22 s ASN 88 CO 0.32 -0.13 1.45 2.30 -2.79 0.00 0.00 177.10 178.25 1i22 n ILE 89 N 4.88 0.84 -0.34 -5.21 -5.35 -1.26 -4.29 119.36 108.63 1i22 n ILE 89 Ca -0.15 -0.82 -0.01 0.00 -0.27 0.00 0.00 62.75 61.50 1i22 n ILE 89 Cb 0.49 0.39 0.13 0.00 -1.74 0.00 0.00 39.64 38.91 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 4.11 1.24 0.00 -1.28 0.00 -1.98 0.37 119.26 121.71 1i22 h ALA 90 Ca 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1i22 h ALA 90 Cb 0.83 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1i22 h ALA 90 CO 0.01 0.47 -0.25 0.38 0.00 0.00 0.00 179.25 179.86 1i22 h ASP 91 N 1.17 0.00 -0.32 0.00 -0.00 -1.93 -2.16 116.42 113.19 1i22 h ASP 91 Ca 0.37 0.00 -0.06 0.00 -0.00 0.00 0.00 57.03 57.34 1i22 h ASP 91 Cb 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 39.33 39.33 1i22 h ASP 91 CO -0.12 0.25 -0.03 0.44 -0.00 0.00 0.00 179.24 179.78 1i22 h ASP 92 N 0.00 0.58 -0.71 4.15 5.19 -1.29 -1.69 116.42 122.64 1i22 h ASP 92 Ca -0.00 -0.33 0.03 0.00 -0.62 0.00 0.00 57.03 56.11 1i22 h ASP 92 Cb 1.06 -0.16 -0.05 0.00 0.18 0.00 0.00 39.33 40.37 1i22 h ASP 92 CO 0.03 0.77 0.44 0.58 -3.12 0.00 0.00 179.24 177.95 1i22 h VAL 93 N 0.37 1.08 -0.59 -1.35 2.07 -0.23 0.80 116.25 118.40 1i22 h VAL 93 Ca 0.09 -0.29 -0.05 0.00 0.82 0.00 0.00 66.70 67.26 1i22 h VAL 93 Cb 0.50 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1i22 h VAL 93 CO 0.02 0.16 0.16 0.00 0.02 0.00 0.00 177.57 177.93 1i22 h ALA 94 N 1.31 1.17 -0.10 1.67 0.00 -1.17 0.96 119.26 123.10 1i22 h ALA 94 Ca 0.29 -0.21 -0.23 0.00 0.00 0.00 0.00 54.91 54.76 1i22 h ALA 94 Cb 0.04 -0.24 0.01 0.00 0.00 0.00 0.00 17.79 17.61 1i22 h ALA 94 CO -0.12 0.57 -0.85 0.00 0.00 0.00 0.00 179.25 178.85 1i22 h ALA 96 N 0.55 1.34 -0.07 0.00 0.00 0.11 -1.20 119.26 119.99 1i22 h ALA 96 Ca -0.07 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 1i22 h ALA 96 Cb 1.48 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.14 1i22 h ALA 96 CO 0.17 0.45 -0.21 0.87 0.00 0.00 0.00 179.25 180.53 1i22 h LYS 97 N 0.42 0.11 -0.29 0.00 1.57 -0.74 -2.33 116.57 115.30 1i22 h LYS 97 Ca 0.08 -0.03 -0.18 0.00 -1.87 0.00 0.00 60.65 58.66 1i22 h LYS 97 Cb 0.42 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.72 1i22 h LYS 97 CO 0.02 0.32 -0.52 -0.09 -0.57 0.00 0.00 179.45 178.61 1i22 h ARG 98 N 0.10 0.87 -0.83 3.15 9.65 -0.66 -3.18 114.38 123.49 1i22 h ARG 98 Ca 0.02 -0.55 0.04 0.00 -1.10 0.00 0.00 59.98 58.39 1i22 h ARG 98 Cb 0.43 0.06 -0.05 0.00 -1.39 0.00 0.00 29.97 29.01 1i22 h ARG 98 CO 0.03 1.18 0.53 0.28 2.80 0.00 0.00 179.97 184.79 1i22 h VAL 99 N 0.66 1.10 0.00 0.20 2.07 -0.77 -1.80 116.25 117.71 1i22 h VAL 99 Ca 0.02 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.19 1i22 h VAL 99 Cb 1.13 0.01 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1i22 h VAL 99 CO 0.12 0.18 0.00 1.33 0.02 0.00 0.00 177.57 179.22 1i22 n VAL 100 N -4.59 0.00 0.49 2.57 0.24 -1.02 -1.62 118.33 114.40 1i22 n VAL 100 Ca 0.10 0.00 0.12 0.00 -2.04 0.00 0.00 64.34 62.53 1i22 n VAL 100 Cb 0.11 -0.55 0.19 0.00 -1.47 0.00 0.00 33.84 32.12 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 -7.37 7.34 3.08 -1.30 -3.37 114.38 112.76 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 0.00 0.00 0.12 0.00 0.08 0.00 0.00 29.97 30.17 1i22 h ARG 101 CO 0.00 0.00 0.31 -0.51 -1.07 0.00 0.00 179.97 178.70 1i22 s ASP 102 N -4.60 4.18 0.34 7.04 -0.00 -0.64 -4.89 116.67 118.10 1i22 s ASP 102 Ca 0.06 1.43 0.11 0.00 -0.00 0.00 0.00 52.55 54.15 1i22 s ASP 102 Cb 0.12 -2.15 0.92 0.00 -0.00 0.00 0.00 42.92 41.81 1i22 s ASP 102 CO 0.70 -2.18 1.74 -0.65 -0.00 0.00 0.00 175.17 174.78 1i22 h PRO 103 N -1.24 0.54 0.00 8.23 0.10 -1.88 -0.85 132.00 136.91 1i22 h PRO 103 Ca -0.47 -0.03 0.00 0.00 0.10 0.00 0.00 66.00 65.59 1i22 h PRO 103 Cb 1.27 -0.12 0.00 0.00 0.10 0.00 0.00 31.00 32.25 1i22 h PRO 103 CO 0.57 0.36 0.00 1.04 0.10 0.00 0.00 178.00 180.07 1i22 n GLN 104 N -4.81 0.27 0.00 1.05 6.02 -1.26 -5.04 117.38 113.61 1i22 n GLN 104 Ca 0.26 0.24 0.00 0.00 -0.01 0.00 0.00 57.00 57.49 1i22 n GLN 104 Cb 0.76 -1.82 0.00 0.00 1.02 0.00 0.00 30.24 30.20 1i22 n GLN 104 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1i22 n GLY 105 N 1.21 0.91 0.31 1.08 0.00 -0.33 -2.19 105.19 106.19 1i22 n GLY 105 Ca 0.05 -0.70 0.18 0.00 0.00 0.00 0.00 46.02 45.56 1i22 n GLY 105 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1i22 h ILE 106 N 0.00 0.00 0.00 -0.61 2.10 -1.90 -2.42 117.51 114.68 1i22 h ILE 106 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 1i22 h ILE 106 Cb 0.00 0.79 0.00 0.00 -1.09 0.00 0.00 36.82 36.52 1i22 h ILE 106 CO 0.00 0.00 0.00 0.54 -1.08 0.00 0.00 178.15 177.61 1i22 n ARG 107 N -2.88 0.35 0.17 2.19 1.74 -0.93 -2.10 116.66 115.20 1i22 n ARG 107 Ca -0.02 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.10 1i22 n ARG 107 Cb 0.20 -1.21 0.25 0.00 -1.02 0.00 0.00 32.46 30.68 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 2.11 0.89 -2.16 7.54 0.00 -1.60 -3.42 119.26 122.63 1i22 h ALA 108 Ca 0.00 -0.39 -0.63 0.00 0.00 0.00 0.00 54.91 53.90 1i22 h ALA 108 Cb 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 17.79 17.59 1i22 h ALA 108 CO 0.00 0.53 0.29 -1.58 0.00 0.00 0.00 179.25 178.49 1i22 s TRP 109 N -3.41 3.07 0.25 0.00 0.51 -0.89 -4.95 118.94 113.51 1i22 s TRP 109 Ca 0.01 0.28 -0.06 0.00 -2.12 0.00 0.00 56.10 54.22 1i22 s TRP 109 Cb 0.10 -3.44 0.30 0.00 -0.81 0.00 0.00 33.47 29.62 1i22 s TRP 109 CO 0.70 -0.82 1.90 -0.24 -0.51 0.00 0.00 176.95 177.98 1i22 h VAL 110 N 5.84 1.17 -0.80 4.03 3.04 -1.89 -2.07 116.25 125.58 1i22 h VAL 110 Ca -0.25 -0.42 -0.02 0.00 -1.01 0.00 0.00 66.70 65.00 1i22 h VAL 110 Cb 1.09 -0.15 -0.04 0.00 -2.01 0.00 0.00 31.29 30.19 1i22 h VAL 110 CO 0.91 0.22 0.42 0.00 -1.01 0.00 0.00 177.57 178.11 1i22 h ALA 111 N 1.39 1.24 -0.34 3.17 0.00 -1.92 -1.30 119.26 121.49 1i22 h ALA 111 Ca 0.38 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 1i22 h ALA 111 Cb -0.02 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 1i22 h ALA 111 CO -0.12 0.61 0.15 2.35 0.00 0.00 0.00 179.25 182.24 1i22 h TRP 112 N 1.12 0.51 -0.75 0.00 7.01 -1.79 -1.32 115.95 120.72 1i22 h TRP 112 Ca 0.28 -0.03 0.12 0.00 2.11 0.00 0.00 58.89 61.37 1i22 h TRP 112 Cb 0.06 -0.15 -0.05 0.00 -2.10 0.00 0.00 29.16 26.91 1i22 h TRP 112 CO 0.01 0.46 0.49 0.00 -2.79 0.00 0.00 178.44 176.61 1i22 h ARG 113 N 0.41 0.51 0.15 2.65 3.08 -0.69 0.62 114.38 121.11 1i22 h ARG 113 Ca 0.12 -0.03 -0.30 0.00 0.07 0.00 0.00 59.98 59.83 1i22 h ARG 113 Cb 0.15 -0.12 0.03 0.00 0.08 0.00 0.00 29.97 30.12 1i22 h ARG 113 CO -0.01 0.34 -1.30 -0.91 -1.07 0.00 0.00 179.97 177.02 1i22 h ASN 114 N 0.53 0.80 0.00 7.04 2.35 -0.91 -3.36 115.58 122.02 1i22 h ASN 114 Ca 0.36 -0.78 0.00 0.00 -0.55 0.00 0.00 56.30 55.33 1i22 h ASN 114 Cb 0.66 -0.26 0.00 0.00 0.05 0.00 0.00 38.32 38.78 1i22 h ASN 114 CO -0.13 1.59 0.00 0.54 -1.65 0.00 0.00 177.43 177.78 1i22 n ARG 115 N -3.74 1.22 0.00 0.81 5.12 -0.53 -4.86 116.66 114.68 1i22 n ARG 115 Ca -0.14 -1.00 0.00 0.00 -1.93 0.00 0.00 57.85 54.78 1i22 n ARG 115 Cb 1.02 -0.94 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 -2.60 0.62 -0.93 0.00 7.27 -0.58 -1.95 117.38 119.20 1i22 n GLN 117 Ca 0.00 0.22 0.00 0.00 0.07 0.00 0.00 57.00 57.29 1i22 n GLN 117 Cb 0.35 -1.81 0.00 0.00 2.41 0.00 0.00 30.24 31.19 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 3.22 -3.15 -4.80 1.69 5.03 -1.26 -4.96 115.26 111.04 1i22 n ASN 118 Ca 0.23 0.00 -0.23 0.00 0.87 0.00 0.00 54.58 55.46 1i22 n ASN 118 Cb 0.10 -1.68 -0.05 0.00 -1.02 0.00 0.00 39.78 37.12 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 -0.79 2.43 -0.12 3.52 0.52 -0.82 -5.04 118.95 118.63 1i22 s ARG 119 Ca 0.00 -1.59 -0.29 0.00 -0.52 0.00 0.00 55.73 53.33 1i22 s ARG 119 Cb 0.00 -2.23 -0.03 0.00 0.52 0.00 0.00 34.95 33.21 1i22 s ARG 119 CO 0.00 -0.05 1.48 0.34 0.02 0.00 0.00 175.30 177.09 1i22 s ASP 120 N -3.97 6.75 -0.12 0.23 -1.08 -1.26 -4.85 116.67 112.37 1i22 s ASP 120 Ca 0.42 1.92 0.15 0.00 -0.52 0.00 0.00 52.55 54.52 1i22 s ASP 120 Cb -0.01 -2.54 0.36 0.00 -1.46 0.00 0.00 42.92 39.28 1i22 s ASP 120 CO 0.25 -0.90 1.26 1.33 0.52 0.00 0.00 175.17 177.63 1i22 n VAL 121 N 5.56 1.88 0.23 1.11 0.24 -1.26 -4.71 118.33 121.38 1i22 n VAL 121 Ca 0.16 -1.85 0.06 0.00 -2.04 0.00 0.00 64.34 60.67 1i22 n VAL 121 Cb 0.44 -0.10 0.54 0.00 -1.47 0.00 0.00 33.84 33.25 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 0.97 0.00 -0.59 7.34 3.08 -1.94 -3.02 114.38 120.22 1i22 h ARG 122 Ca 0.00 0.00 0.10 0.00 0.07 0.00 0.00 59.98 60.15 1i22 h ARG 122 Cb 1.11 0.00 -0.08 0.00 0.08 0.00 0.00 29.97 31.09 1i22 h ARG 122 CO 0.09 0.16 0.17 -0.56 -1.07 0.00 0.00 179.97 178.77 1i22 h GLN 123 N 0.00 0.32 -0.42 0.04 3.07 -1.98 -2.23 115.11 113.91 1i22 h GLN 123 Ca -0.00 -0.02 0.12 0.00 0.09 0.00 0.00 58.65 58.84 1i22 h GLN 123 Cb 0.28 -0.07 -0.02 0.00 0.08 0.00 0.00 27.48 27.76 1i22 h GLN 123 CO 0.02 0.21 0.52 1.88 0.09 0.00 0.00 178.83 181.55 1i22 h TYR 124 N 0.33 0.00 -0.05 0.06 0.05 -1.88 -1.52 116.97 113.96 1i22 h TYR 124 Ca 0.30 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.08 1i22 h TYR 124 Cb 0.40 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.14 1i22 h TYR 124 CO -0.20 0.00 0.00 1.33 -1.05 0.00 0.00 178.16 178.24 1i22 n VAL 125 N -3.55 0.22 -1.97 -2.88 0.24 -0.87 -4.87 118.33 104.64 1i22 n VAL 125 Ca 0.08 -0.61 -0.41 0.00 -2.04 0.00 0.00 64.34 61.36 1i22 n VAL 125 Cb 0.69 0.99 -0.02 0.00 -1.47 0.00 0.00 33.84 34.04 1i22 n VAL 125 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 1i22 s GLN 126 N -0.61 4.24 -1.39 7.34 2.00 -0.58 -2.26 119.66 128.41 1i22 s GLN 126 Ca 0.08 2.37 0.00 0.00 -2.00 0.00 0.00 55.36 55.81 1i22 s GLN 126 Cb 0.05 -3.05 0.00 0.00 0.80 0.00 0.00 33.01 30.81 1i22 s GLN 126 CO 0.08 -0.39 0.00 0.41 -0.50 0.00 0.00 175.29 174.89 1i22 n GLY 127 N 1.23 1.27 0.55 2.59 0.00 -1.26 -4.89 105.19 104.68 1i22 n GLY 127 Ca 0.03 -0.39 0.10 0.00 0.00 0.00 0.00 46.02 45.76 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 0.20 0.95 0.00 0.00 -1.26 -4.88 105.19 101.53 1i22 n GLY 129 Ca 0.09 -0.33 0.12 0.00 0.00 0.00 0.00 46.02 45.90 1i22 n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65