#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iwt s VAL 2 N 0.00 4.94 0.44 0.58 1.01 -1.26 -1.19 120.40 124.91 1iwt s VAL 2 Ca 0.00 -0.54 -0.23 0.00 0.00 0.00 0.00 61.98 61.20 1iwt s VAL 2 Cb 0.00 -3.64 -0.08 0.00 0.00 0.00 0.00 36.38 32.66 1iwt s VAL 2 CO 0.00 -0.13 1.15 -0.36 0.00 0.00 0.00 175.10 175.76 1iwt s PHE 3 N 1.64 2.96 0.53 5.22 0.40 -0.17 -5.00 117.98 123.57 1iwt s PHE 3 Ca 0.04 1.55 -0.19 0.00 -0.60 0.00 0.00 56.93 57.74 1iwt s PHE 3 Cb -0.18 -3.35 -0.06 0.00 0.51 0.00 0.00 43.02 39.93 1iwt s PHE 3 CO 0.08 -1.36 1.06 -1.21 0.70 0.00 0.00 175.22 174.49 1iwt s GLU 4 N -2.60 3.54 0.10 0.44 2.02 -1.26 -4.84 118.70 116.10 1iwt s GLU 4 Ca 0.62 1.36 -0.30 0.00 0.02 0.00 0.00 54.97 56.67 1iwt s GLU 4 Cb -0.28 -2.06 -0.12 0.00 0.10 0.00 0.00 34.13 31.77 1iwt s GLU 4 CO 0.34 -0.65 1.48 -0.09 0.02 0.00 0.00 175.26 176.37 1iwt h ARG 5 N 1.11 -0.57 -0.19 1.61 2.43 -1.96 -0.97 114.38 115.84 1iwt h ARG 5 Ca -0.49 0.04 -0.09 0.00 -0.81 0.00 0.00 59.98 58.64 1iwt h ARG 5 Cb 1.23 0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.89 1iwt h ARG 5 CO 0.58 -0.38 -0.26 0.00 -1.51 0.00 0.00 179.97 178.40 1iwt h GLU 7 N 0.32 0.88 -0.37 0.00 4.57 -1.87 -2.08 114.58 116.03 1iwt h GLU 7 Ca 0.05 -0.07 -0.05 0.00 -1.18 0.00 0.00 59.36 58.10 1iwt h GLU 7 Cb 0.63 -0.19 -0.01 0.00 -0.16 0.00 0.00 28.75 29.02 1iwt h GLU 7 CO 0.05 0.62 0.03 1.25 -1.18 0.00 0.00 179.01 179.78 1iwt h LEU 8 N 0.88 0.62 -0.42 1.64 5.85 -0.75 -1.32 115.31 121.81 1iwt h LEU 8 Ca 0.23 -0.28 0.07 0.00 0.84 0.00 0.00 57.88 58.74 1iwt h LEU 8 Cb -0.04 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 40.77 1iwt h LEU 8 CO -0.05 0.75 0.07 0.00 -0.34 0.00 0.00 178.44 178.87 1iwt h ALA 9 N 0.89 0.44 -0.43 1.25 0.00 -1.04 0.59 119.26 120.97 1iwt h ALA 9 Ca 0.11 0.09 -0.09 0.00 0.00 0.00 0.00 54.91 55.02 1iwt h ALA 9 Cb 0.41 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 1iwt h ALA 9 CO 0.01 -0.33 -0.08 0.00 0.00 0.00 0.00 179.25 178.85 1iwt h ARG 10 N 0.19 0.75 -0.29 0.00 3.08 -1.22 -1.18 114.38 115.70 1iwt h ARG 10 Ca 0.20 -0.23 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 1iwt h ARG 10 Cb 0.26 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 1iwt h ARG 10 CO -0.28 0.81 0.10 1.15 -1.07 0.00 0.00 179.97 180.69 1iwt h THR 11 N 0.68 1.19 -0.54 2.04 2.02 -0.34 -1.54 112.91 116.42 1iwt h THR 11 Ca 0.12 -0.60 -0.08 0.00 0.77 0.00 0.00 66.41 66.62 1iwt h THR 11 Cb 0.54 1.04 -0.02 0.00 -1.74 0.00 0.00 68.15 67.97 1iwt h THR 11 CO 0.03 0.20 0.02 -0.07 0.37 0.00 0.00 175.52 176.07 1iwt h LEU 12 N 0.32 0.88 -0.59 2.58 3.38 -0.80 -2.55 115.31 118.52 1iwt h LEU 12 Ca 0.10 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 1iwt h LEU 12 Cb 0.22 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 1iwt h LEU 12 CO -0.01 0.93 0.33 0.50 0.09 0.00 0.00 178.44 180.29 1iwt h LYS 13 N 0.85 0.83 0.00 1.13 3.64 -1.01 -2.13 116.57 119.88 1iwt h LYS 13 Ca 0.16 -0.09 -0.02 0.00 -1.27 0.00 0.00 60.65 59.43 1iwt h LYS 13 Cb 0.48 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.13 1iwt h LYS 13 CO 0.02 0.63 -0.07 0.00 -2.27 0.00 0.00 179.45 177.75 1iwt h ARG 14 N 0.80 0.00 -0.25 1.90 3.08 -1.04 -1.52 114.38 117.35 1iwt h ARG 14 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.26 1iwt h ARG 14 Cb 0.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.09 1iwt h ARG 14 CO -0.03 0.07 0.00 1.28 -1.07 0.00 0.00 179.97 180.22 1iwt n LEU 15 N -4.29 1.71 0.00 3.04 4.77 -0.89 -4.93 117.00 116.41 1iwt n LEU 15 Ca -0.03 -0.78 0.00 0.00 -0.03 0.00 0.00 56.01 55.17 1iwt n LEU 15 Cb 0.16 -0.16 0.00 0.00 -2.33 0.00 0.00 43.42 41.08 1iwt n LEU 15 CO 0.34 0.39 0.00 0.61 -1.33 0.00 0.00 177.39 177.40 1iwt n GLY 16 N 1.08 0.53 0.13 -0.72 0.00 -0.57 -4.97 105.19 100.67 1iwt n GLY 16 Ca 0.14 -0.86 0.12 0.00 0.00 0.00 0.00 46.02 45.42 1iwt n GLY 16 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1iwt h MET 17 N 0.00 0.00 -6.29 1.61 2.86 -1.58 -3.40 114.93 108.14 1iwt h MET 17 Ca 0.00 0.00 -0.55 0.00 -2.06 0.00 0.00 59.70 57.09 1iwt h MET 17 Cb 0.33 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.95 1iwt h MET 17 CO 0.00 0.00 1.21 0.34 1.06 0.00 0.00 176.91 179.52 1iwt s ASP 18 N -5.02 5.89 0.00 1.22 2.15 -1.26 -2.25 116.67 117.41 1iwt s ASP 18 Ca 0.07 0.70 0.00 0.00 0.43 0.00 0.00 52.55 53.75 1iwt s ASP 18 Cb 0.10 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.19 1iwt s ASP 18 CO 0.68 -1.82 0.00 0.61 -0.17 0.00 0.00 175.17 174.47 1iwt n GLY 19 N 5.38 0.57 3.69 2.66 0.00 0.52 -4.91 105.19 113.10 1iwt n GLY 19 Ca 0.18 -0.06 -0.43 0.00 0.00 0.00 0.00 46.02 45.71 1iwt n GLY 19 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1iwt n TYR 20 N -2.85 2.59 -4.38 1.61 9.36 -0.95 -1.73 117.16 120.81 1iwt n TYR 20 Ca 0.00 -0.12 -0.37 0.00 3.32 0.00 0.00 57.90 60.74 1iwt n TYR 20 Cb 0.00 -2.72 -0.08 0.00 -0.63 0.00 0.00 39.34 35.92 1iwt n TYR 20 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1iwt n ARG 21 N 5.57 -1.32 -0.68 2.98 1.74 -1.26 -1.20 116.66 122.48 1iwt n ARG 21 Ca 0.18 0.17 0.00 0.00 -0.77 0.00 0.00 57.85 57.44 1iwt n ARG 21 Cb 0.36 -4.36 0.00 0.00 -1.02 0.00 0.00 32.46 27.44 1iwt n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iwt n GLY 22 N -1.71 0.83 3.51 -0.13 0.00 -0.70 -5.01 105.19 101.97 1iwt n GLY 22 Ca -0.08 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.53 1iwt n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1iwt s ILE 23 N -3.26 5.26 0.73 -0.61 1.01 -0.34 -4.89 121.20 119.09 1iwt s ILE 23 Ca 0.00 -0.36 -0.14 0.00 0.00 0.00 0.00 60.65 60.15 1iwt s ILE 23 Cb 0.00 -3.77 0.04 0.00 0.01 0.00 0.00 42.46 38.74 1iwt s ILE 23 CO 0.00 -0.10 1.17 -0.94 0.00 0.00 0.00 174.94 175.07 1iwt s SER 24 N 1.71 4.30 0.30 3.58 1.04 -1.26 -0.36 113.70 123.01 1iwt s SER 24 Ca 0.06 2.23 0.02 0.00 0.48 0.00 0.00 55.95 58.73 1iwt s SER 24 Cb -0.18 -2.57 0.58 0.00 0.10 0.00 0.00 66.02 63.95 1iwt s SER 24 CO 0.10 -2.19 1.87 -0.07 0.98 0.00 0.00 173.24 173.94 1iwt h LEU 25 N -0.42 0.88 -1.26 2.42 3.38 -1.91 -1.41 115.31 117.00 1iwt h LEU 25 Ca -0.47 0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.47 1iwt h LEU 25 Cb 1.28 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.86 1iwt h LEU 25 CO 0.50 0.51 -0.12 0.00 0.09 0.00 0.00 178.44 179.42 1iwt h ALA 26 N 1.53 1.39 -0.67 1.53 0.00 -1.91 0.99 119.26 122.11 1iwt h ALA 26 Ca 0.45 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 1iwt h ALA 26 Cb 0.40 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 1iwt h ALA 26 CO -0.21 0.42 0.18 -0.91 0.00 0.00 0.00 179.25 178.73 1iwt h ASN 27 N 0.34 1.01 -0.42 0.00 2.35 -1.59 -0.38 115.58 116.88 1iwt h ASN 27 Ca 0.07 -0.23 -0.12 0.00 -0.55 0.00 0.00 56.30 55.47 1iwt h ASN 27 Cb 0.43 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.51 1iwt h ASN 27 CO 0.02 0.97 -0.17 -0.50 -1.65 0.00 0.00 177.43 176.10 1iwt h TRP 28 N 1.00 1.03 -0.08 1.19 4.06 -0.95 -0.94 115.95 121.25 1iwt h TRP 28 Ca 0.21 -0.23 -0.00 0.00 2.06 0.00 0.00 58.89 60.94 1iwt h TRP 28 Cb 0.34 -0.25 -0.00 0.00 -1.00 0.00 0.00 29.16 28.25 1iwt h TRP 28 CO 0.03 1.01 0.05 0.52 -3.56 0.00 0.00 178.44 176.49 1iwt h MET 29 N 0.80 0.11 -0.89 0.49 2.86 -0.68 -1.25 114.93 116.38 1iwt h MET 29 Ca 0.12 -0.01 0.05 0.00 -2.06 0.00 0.00 59.70 57.80 1iwt h MET 29 Cb 0.72 -0.02 -0.06 0.00 0.06 0.00 0.00 31.60 32.30 1iwt h MET 29 CO 0.06 0.12 0.57 0.00 1.06 0.00 0.00 176.91 178.71 1iwt h LEU 31 N 1.06 -0.65 -1.21 0.00 5.85 -0.96 -2.20 115.31 117.20 1iwt h LEU 31 Ca 0.37 0.04 0.02 0.00 0.84 0.00 0.00 57.88 59.15 1iwt h LEU 31 Cb 0.10 0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.28 1iwt h LEU 31 CO -0.15 -0.41 0.54 0.00 -0.34 0.00 0.00 178.44 178.08 1iwt h ALA 32 N -0.10 1.45 -0.03 1.25 0.00 -0.92 0.36 119.26 121.27 1iwt h ALA 32 Ca -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.82 1iwt h ALA 32 Cb 0.53 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1iwt h ALA 32 CO 0.04 0.49 -0.01 -0.22 0.00 0.00 0.00 179.25 179.55 1iwt h LYS 33 N 1.07 0.00 0.00 0.00 3.11 -0.72 -1.62 116.57 118.41 1iwt h LYS 33 Ca 0.31 -0.00 -0.25 0.00 -2.81 0.00 0.00 60.65 57.90 1iwt h LYS 33 Cb -0.06 -0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.14 1iwt h LYS 33 CO -0.08 0.00 -1.31 -1.49 -2.81 0.00 0.00 179.45 173.76 1iwt h TRP 34 N 0.00 0.01 0.06 1.91 4.06 -1.21 -0.28 115.95 120.50 1iwt h TRP 34 Ca 0.02 -0.01 -0.00 0.00 2.06 0.00 0.00 58.89 60.96 1iwt h TRP 34 Cb 0.02 -0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.18 1iwt h TRP 34 CO -0.10 1.01 -0.03 0.93 -3.56 0.00 0.00 178.44 176.69 1iwt h GLU 35 N 0.00 -0.07 0.00 0.49 4.39 -0.94 -3.42 114.58 115.03 1iwt h GLU 35 Ca -0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.57 1iwt h GLU 35 Cb 1.88 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.55 1iwt h GLU 35 CO 0.11 0.10 0.00 -1.13 -1.16 0.00 0.00 179.01 176.93 1iwt n SER 36 N -5.05 0.11 -2.13 1.42 3.41 -0.64 -4.84 113.62 105.91 1iwt n SER 36 Ca -0.08 -0.52 -0.17 0.00 -0.26 0.00 0.00 58.87 57.83 1iwt n SER 36 Cb 0.12 0.13 0.01 0.00 -0.26 0.00 0.00 64.21 64.21 1iwt n SER 36 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1iwt n GLY 37 N 0.13 -0.30 2.33 5.00 0.00 -0.12 -2.56 105.19 109.68 1iwt n GLY 37 Ca 0.00 -0.13 -0.14 0.00 0.00 0.00 0.00 46.02 45.75 1iwt n GLY 37 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1iwt n TYR 38 N -4.12 -0.79 -3.85 1.61 4.01 -1.13 -4.75 117.16 108.14 1iwt n TYR 38 Ca -0.15 0.08 -0.36 0.00 -0.16 0.00 0.00 57.90 57.31 1iwt n TYR 38 Cb 0.63 -3.03 -0.13 0.00 -0.31 0.00 0.00 39.34 36.50 1iwt n TYR 38 CO 0.00 0.00 0.00 1.21 -0.46 0.00 0.00 176.86 177.61 1iwt s ASN 39 N -2.48 4.65 0.42 7.72 2.47 -1.06 -1.00 114.94 125.66 1iwt s ASN 39 Ca 0.05 -0.50 0.23 0.00 0.42 0.00 0.00 52.86 53.05 1iwt s ASN 39 Cb -0.02 -1.80 0.65 0.00 -1.45 0.00 0.00 41.25 38.64 1iwt s ASN 39 CO 0.06 -0.08 1.71 0.71 -3.72 0.00 0.00 177.10 175.78 1iwt h THR 40 N 5.78 0.45 -0.01 -5.21 1.35 -1.46 -3.14 112.91 110.66 1iwt h THR 40 Ca -0.37 -1.29 0.00 0.00 -0.55 0.00 0.00 66.41 64.20 1iwt h THR 40 Cb 1.15 1.94 0.00 0.00 -1.73 0.00 0.00 68.15 69.51 1iwt h THR 40 CO 0.60 0.21 -0.31 -2.11 -0.25 0.00 0.00 175.52 173.67 1iwt n ARG 41 N -3.25 1.08 -1.85 4.72 1.85 -1.26 -4.16 116.66 113.79 1iwt n ARG 41 Ca 0.01 -0.75 -0.42 0.00 -1.00 0.00 0.00 57.85 55.69 1iwt n ARG 41 Cb 0.51 -1.48 -0.03 0.00 -1.05 0.00 0.00 32.46 30.40 1iwt n ARG 41 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1iwt s ALA 42 N -2.44 3.83 0.08 2.89 0.00 -1.24 -4.78 121.76 120.11 1iwt s ALA 42 Ca 0.23 1.47 0.09 0.00 0.00 0.00 0.00 51.96 53.75 1iwt s ALA 42 Cb 0.19 -3.65 -0.03 0.00 0.00 0.00 0.00 23.12 19.63 1iwt s ALA 42 CO 0.52 -0.85 -0.24 0.95 0.00 0.00 0.00 175.76 176.14 1iwt s THR 43 N 1.03 1.93 -0.11 0.00 -4.23 -1.26 0.01 115.64 113.02 1iwt s THR 43 Ca 0.71 -1.47 -0.02 0.00 -1.18 0.00 0.00 61.69 59.73 1iwt s THR 43 Cb -0.46 -1.70 0.04 0.00 1.34 0.00 0.00 72.50 71.71 1iwt s THR 43 CO 0.33 0.15 0.00 0.20 -0.54 0.00 0.00 174.62 174.76 1iwt s ASN 44 N -1.59 1.98 0.08 3.99 0.01 -0.34 -4.98 114.94 114.08 1iwt s ASN 44 Ca 0.10 -0.29 -0.27 0.00 -0.71 0.00 0.00 52.86 51.69 1iwt s ASN 44 Cb -0.10 -0.51 -0.06 0.00 0.41 0.00 0.00 41.25 40.99 1iwt s ASN 44 CO 0.04 -0.22 0.84 -0.47 -1.51 0.00 0.00 177.10 175.78 1iwt s TYR 45 N 1.92 3.77 -0.61 2.20 5.04 -1.26 -0.54 117.35 127.87 1iwt s TYR 45 Ca 0.03 1.60 -0.10 0.00 -2.44 0.00 0.00 57.07 56.17 1iwt s TYR 45 Cb -0.14 -2.91 0.16 0.00 0.35 0.00 0.00 41.96 39.43 1iwt s TYR 45 CO -0.06 0.26 0.50 -0.80 -1.34 0.00 0.00 175.55 174.11 1iwt s ASN 46 N -0.09 5.94 0.52 4.32 0.01 0.10 -4.92 114.94 120.81 1iwt s ASN 46 Ca 0.41 -2.32 0.17 0.00 -0.71 0.00 0.00 52.86 50.42 1iwt s ASN 46 Cb -0.22 -2.05 1.29 0.00 0.41 0.00 0.00 41.25 40.68 1iwt s ASN 46 CO 0.26 -0.61 2.13 0.00 -1.51 0.00 0.00 177.10 177.37 1iwt h ALA 47 N 8.00 2.07 -0.58 0.60 0.00 -1.95 0.83 119.26 128.22 1iwt h ALA 47 Ca -0.09 -0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.86 1iwt h ALA 47 Cb 1.04 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.79 1iwt h ALA 47 CO 0.82 -0.09 0.32 0.78 0.00 0.00 0.00 179.25 181.08 1iwt h GLY 48 N 0.00 0.82 0.00 0.00 0.00 -1.94 -3.30 103.07 98.65 1iwt h GLY 48 Ca 0.03 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.14 1iwt h GLY 48 CO -0.00 0.16 0.00 2.09 0.00 0.00 0.00 176.54 178.79 1iwt n ASP 49 N -4.81 1.56 -0.65 0.19 5.75 -1.05 -5.01 116.55 112.52 1iwt n ASP 49 Ca 0.06 -1.71 -0.08 0.00 -0.01 0.00 0.00 54.79 53.04 1iwt n ASP 49 Cb 0.13 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.18 1iwt n ASP 49 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1iwt n ARG 50 N -0.35 -1.16 -2.65 0.11 1.74 0.26 -4.78 116.66 109.82 1iwt n ARG 50 Ca 0.00 0.74 -0.22 0.00 -0.77 0.00 0.00 57.85 57.60 1iwt n ARG 50 Cb 0.25 -4.82 0.06 0.00 -1.02 0.00 0.00 32.46 26.93 1iwt n ARG 50 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1iwt s SER 51 N -2.50 4.98 0.02 0.55 1.04 -1.21 -4.50 113.70 112.08 1iwt s SER 51 Ca 0.00 -0.18 0.02 0.00 0.48 0.00 0.00 55.95 56.26 1iwt s SER 51 Cb 0.00 -0.52 -0.02 0.00 0.10 0.00 0.00 66.02 65.58 1iwt s SER 51 CO 0.00 -1.38 -0.06 -0.89 0.98 0.00 0.00 173.24 171.89 1iwt s THR 52 N -2.87 0.41 -0.12 2.02 2.01 -1.26 -0.72 115.64 115.10 1iwt s THR 52 Ca 0.60 -0.72 -0.06 0.00 0.31 0.00 0.00 61.69 61.82 1iwt s THR 52 Cb -0.08 -0.44 -0.04 0.00 0.01 0.00 0.00 72.50 71.94 1iwt s THR 52 CO 0.40 -0.22 0.12 -1.81 -0.69 0.00 0.00 174.62 172.42 1iwt s ASP 53 N -1.02 6.20 -0.08 3.53 1.01 0.29 -1.35 116.67 125.26 1iwt s ASP 53 Ca -0.06 0.41 0.03 0.00 0.71 0.00 0.00 52.55 53.63 1iwt s ASP 53 Cb -0.07 -1.98 0.01 0.00 1.01 0.00 0.00 42.92 41.89 1iwt s ASP 53 CO 0.00 0.39 -0.16 -0.31 0.21 0.00 0.00 175.17 175.31 1iwt s TYR 54 N -0.94 1.79 0.00 4.23 1.51 -0.19 -1.20 117.35 122.55 1iwt s TYR 54 Ca 0.14 -0.69 0.00 0.00 -1.01 0.00 0.00 57.07 55.51 1iwt s TYR 54 Cb -0.12 -1.26 0.00 0.00 -0.11 0.00 0.00 41.96 40.47 1iwt s TYR 54 CO 0.03 -0.32 0.00 0.41 -1.11 0.00 0.00 175.55 174.57 1iwt n GLY 55 N 3.72 -1.33 0.19 0.71 0.00 0.10 -1.84 105.19 106.75 1iwt n GLY 55 Ca -0.22 -1.27 0.04 0.00 0.00 0.00 0.00 46.02 44.57 1iwt n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1iwt h ILE 56 N 0.00 1.14 -0.10 -0.61 2.10 -1.71 -2.06 117.51 116.28 1iwt h ILE 56 Ca 0.00 -1.29 0.00 0.00 1.08 0.00 0.00 64.86 64.65 1iwt h ILE 56 Cb 0.00 1.72 0.00 0.00 -1.09 0.00 0.00 36.82 37.45 1iwt h ILE 56 CO 0.00 0.36 0.00 0.49 -1.08 0.00 0.00 178.15 177.92 1iwt n PHE 57 N -3.93 0.10 -3.68 2.19 3.72 -1.26 -4.01 117.46 110.58 1iwt n PHE 57 Ca -0.02 -0.06 -0.28 0.00 -0.05 0.00 0.00 57.45 57.04 1iwt n PHE 57 Cb 0.42 -0.00 0.04 0.00 -0.94 0.00 0.00 39.48 39.00 1iwt n PHE 57 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1iwt n GLN 58 N 1.16 -1.93 -2.72 -1.08 1.13 -0.77 -4.92 117.38 108.26 1iwt n GLN 58 Ca 0.13 0.50 -0.42 0.00 -1.94 0.00 0.00 57.00 55.27 1iwt n GLN 58 Cb 0.51 -4.41 -0.04 0.00 0.11 0.00 0.00 30.24 26.41 1iwt n GLN 58 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1iwt s ILE 59 N -3.54 4.69 0.11 5.09 1.01 -0.76 -4.41 121.20 123.39 1iwt s ILE 59 Ca 0.37 2.07 -0.20 0.00 0.00 0.00 0.00 60.65 62.89 1iwt s ILE 59 Cb -0.12 -4.32 -0.07 0.00 0.01 0.00 0.00 42.46 37.95 1iwt s ILE 59 CO 0.85 0.24 0.62 0.21 0.00 0.00 0.00 174.94 176.86 1iwt s ASN 60 N 0.51 7.11 0.26 3.58 3.84 -1.26 -1.02 114.94 127.96 1iwt s ASN 60 Ca 0.49 1.34 0.25 0.00 0.21 0.00 0.00 52.86 55.15 1iwt s ASN 60 Cb -0.22 -2.39 0.93 0.00 -0.55 0.00 0.00 41.25 39.02 1iwt s ASN 60 CO 0.29 0.22 1.75 0.77 -2.79 0.00 0.00 177.10 177.34 1iwt h SER 61 N 4.30 0.00 -0.06 -4.21 4.64 -1.45 -2.55 113.55 114.22 1iwt h SER 61 Ca -0.49 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.68 1iwt h SER 61 Cb 1.21 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 1iwt h SER 61 CO 0.64 0.00 -0.48 -0.09 -0.87 0.00 0.00 176.83 176.03 1iwt h ARG 62 N 0.00 0.62 0.00 4.77 2.43 -1.83 -3.39 114.38 116.98 1iwt h ARG 62 Ca 0.00 -0.35 -0.07 0.00 -0.81 0.00 0.00 59.98 58.75 1iwt h ARG 62 Cb 0.52 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 1iwt h ARG 62 CO 0.00 0.96 -1.31 0.98 -1.51 0.00 0.00 179.97 179.09 1iwt n TYR 63 N -4.00 0.00 -0.08 2.20 4.19 -1.23 -0.87 117.16 117.37 1iwt n TYR 63 Ca -0.03 0.00 -0.11 0.00 3.31 0.00 0.00 57.90 61.08 1iwt n TYR 63 Cb 0.57 -0.21 -0.09 0.00 0.49 0.00 0.00 39.34 40.09 1iwt n TYR 63 CO 0.00 0.00 0.00 0.91 0.91 0.00 0.00 176.86 178.68 1iwt n TRP 64 N -2.05 0.00 -4.02 2.98 7.02 -0.96 -0.78 117.44 119.62 1iwt n TRP 64 Ca -0.06 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.34 1iwt n TRP 64 Cb 0.53 -0.70 -0.10 0.00 -2.42 0.00 0.00 31.31 28.61 1iwt n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1iwt s ASN 66 N -2.34 6.39 0.00 0.00 2.47 -0.34 -4.54 114.94 116.58 1iwt s ASN 66 Ca -0.02 0.46 0.06 0.00 0.42 0.00 0.00 52.86 53.78 1iwt s ASN 66 Cb 0.01 -2.22 0.09 0.00 -1.45 0.00 0.00 41.25 37.67 1iwt s ASN 66 CO -0.06 -0.09 0.84 -0.90 -3.72 0.00 0.00 177.10 173.17 1iwt n ASP 67 N 4.60 1.83 0.00 -4.21 5.68 -1.26 -1.10 116.55 122.08 1iwt n ASP 67 Ca -0.09 -1.50 0.00 0.00 -0.50 0.00 0.00 54.79 52.70 1iwt n ASP 67 Cb 0.51 -0.04 0.00 0.00 -1.14 0.00 0.00 41.12 40.45 1iwt n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1iwt n GLY 68 N 0.23 2.80 0.27 6.12 0.00 -1.26 -4.73 105.19 108.61 1iwt n GLY 68 Ca 0.04 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.09 1iwt n GLY 68 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1iwt n LYS 69 N -1.17 2.11 -3.61 1.61 2.85 -1.26 -4.94 118.16 113.76 1iwt n LYS 69 Ca 0.00 -1.51 -0.38 0.00 -1.05 0.00 0.00 58.31 55.37 1iwt n LYS 69 Cb 0.00 -1.12 -0.11 0.00 -0.65 0.00 0.00 35.03 33.15 1iwt n LYS 69 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1iwt s THR 70 N -0.85 5.08 0.20 0.58 2.01 -1.26 -4.93 115.64 116.47 1iwt s THR 70 Ca 0.09 -0.01 -0.30 0.00 0.31 0.00 0.00 61.69 61.79 1iwt s THR 70 Cb 0.05 -3.46 -0.09 0.00 0.01 0.00 0.00 72.50 69.01 1iwt s THR 70 CO 0.07 0.20 1.32 -2.16 -0.69 0.00 0.00 174.62 173.36 1iwt s PRO 71 N 1.72 4.38 -0.09 4.92 0.04 -1.26 -2.81 135.00 141.89 1iwt s PRO 71 Ca 0.07 2.07 0.00 0.00 0.04 0.00 0.00 61.00 63.18 1iwt s PRO 71 Cb -0.16 -3.19 0.00 0.00 0.04 0.00 0.00 34.50 31.19 1iwt s PRO 71 CO 0.09 -0.26 0.00 0.41 0.04 0.00 0.00 177.00 177.28 1iwt n GLY 72 N 2.34 0.44 3.85 0.56 0.00 -1.26 -4.96 105.19 106.15 1iwt n GLY 72 Ca 0.06 -0.13 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 1iwt n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iwt s ALA 73 N -1.82 2.99 0.40 4.61 0.00 -1.12 -5.03 121.76 121.78 1iwt s ALA 73 Ca 0.00 0.05 0.01 0.00 0.00 0.00 0.00 51.96 52.02 1iwt s ALA 73 Cb 0.00 -3.12 -0.00 0.00 0.00 0.00 0.00 23.12 20.00 1iwt s ALA 73 CO 0.00 -0.68 0.04 1.33 0.00 0.00 0.00 175.76 176.45 1iwt n VAL 74 N -2.46 0.00 -3.13 0.00 0.24 -0.05 -5.01 118.33 107.93 1iwt n VAL 74 Ca 0.07 -2.00 -0.21 0.00 -2.04 0.00 0.00 64.34 60.16 1iwt n VAL 74 Cb 0.54 0.50 -0.05 0.00 -1.47 0.00 0.00 33.84 33.36 1iwt n VAL 74 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1iwt n ASN 75 N -1.37 -0.57 0.23 -1.34 5.15 -1.17 -3.50 115.26 112.69 1iwt n ASN 75 Ca -0.14 -2.76 0.10 0.00 -0.60 0.00 0.00 54.58 51.18 1iwt n ASN 75 Cb 0.53 -0.12 0.53 0.00 -0.53 0.00 0.00 39.78 40.19 1iwt n ASN 75 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1iwt h ALA 76 N 4.24 1.11 -0.00 5.20 0.00 -0.93 -1.08 119.26 127.81 1iwt h ALA 76 Ca 0.06 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1iwt h ALA 76 Cb 0.92 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1iwt h ALA 76 CO 0.41 0.27 -0.02 0.00 0.00 0.00 0.00 179.25 179.91 1iwt n HIS 78 N -1.19 -1.42 -4.03 0.00 1.44 -0.41 -4.94 115.22 104.67 1iwt n HIS 78 Ca 0.15 0.10 -0.10 0.00 -2.01 0.00 0.00 57.72 55.87 1iwt n HIS 78 Cb 0.23 -2.83 -0.11 0.00 0.12 0.00 0.00 29.99 27.40 1iwt n HIS 78 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1iwt s LEU 79 N -7.41 2.30 0.40 2.39 1.43 -1.26 -5.07 118.68 111.46 1iwt s LEU 79 Ca 0.48 -0.62 -0.27 0.00 -1.03 0.00 0.00 54.13 52.69 1iwt s LEU 79 Cb -0.26 0.06 -0.09 0.00 0.03 0.00 0.00 46.19 45.93 1iwt s LEU 79 CO 0.97 -0.34 1.38 -0.55 0.23 0.00 0.00 176.35 178.03 1iwt s SER 80 N -1.82 6.26 0.62 2.29 0.15 -1.26 -1.20 113.70 118.73 1iwt s SER 80 Ca -0.09 2.81 0.36 0.00 0.70 0.00 0.00 55.95 59.73 1iwt s SER 80 Cb -0.06 -2.65 2.09 0.00 -1.71 0.00 0.00 66.02 63.69 1iwt s SER 80 CO -0.02 -0.91 2.31 0.00 1.20 0.00 0.00 173.24 175.82 1iwt h SER 82 N 0.00 0.56 -0.02 0.00 0.87 -1.91 -1.25 113.55 111.81 1iwt h SER 82 Ca -0.00 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1iwt h SER 82 Cb 0.01 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 61.88 1iwt h SER 82 CO 0.00 0.30 0.02 0.00 -0.53 0.00 0.00 176.83 176.62 1iwt h ALA 83 N 1.62 1.42 -0.44 6.23 0.00 -1.37 -1.36 119.26 125.36 1iwt h ALA 83 Ca 0.40 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.31 1iwt h ALA 83 Cb 0.71 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1iwt h ALA 83 CO -0.16 -0.03 0.00 1.28 0.00 0.00 0.00 179.25 180.34 1iwt n LEU 84 N -3.65 2.69 -0.02 0.00 4.77 -0.47 -3.52 117.00 116.81 1iwt n LEU 84 Ca -0.03 -1.35 0.03 0.00 -0.03 0.00 0.00 56.01 54.63 1iwt n LEU 84 Cb 0.11 -0.36 0.04 0.00 -2.33 0.00 0.00 43.42 40.88 1iwt n LEU 84 CO 0.25 0.59 0.52 0.18 -1.33 0.00 0.00 177.39 177.60 1iwt n LEU 85 N 0.77 2.09 -4.81 2.23 4.77 -0.51 -3.45 117.00 118.09 1iwt n LEU 85 Ca 0.16 -2.31 -0.33 0.00 -0.03 0.00 0.00 56.01 53.50 1iwt n LEU 85 Cb 0.46 -0.13 -0.00 0.00 -2.33 0.00 0.00 43.42 41.42 1iwt n LEU 85 CO 0.12 0.56 0.71 -1.10 -1.33 0.00 0.00 177.39 176.35 1iwt s GLN 86 N -1.55 3.49 0.23 3.23 -0.21 -1.23 -4.55 119.66 119.07 1iwt s GLN 86 Ca 0.09 1.21 -0.04 0.00 0.02 0.00 0.00 55.36 56.64 1iwt s GLN 86 Cb 0.08 -2.06 0.24 0.00 1.00 0.00 0.00 33.01 32.27 1iwt s GLN 86 CO 0.01 -0.67 1.69 -0.44 -2.12 0.00 0.00 175.29 173.76 1iwt h ASP 87 N 0.72 0.81 -3.09 5.90 5.19 -1.94 -3.41 116.42 120.61 1iwt h ASP 87 Ca -0.47 -0.24 -0.57 0.00 -0.62 0.00 0.00 57.03 55.12 1iwt h ASP 87 Cb 1.22 -0.22 -0.05 0.00 0.18 0.00 0.00 39.33 40.45 1iwt h ASP 87 CO 0.58 0.93 0.77 0.21 -3.12 0.00 0.00 179.24 178.61 1iwt s ASN 88 N -6.68 7.11 -0.09 6.45 3.84 -1.26 -4.89 114.94 119.42 1iwt s ASN 88 Ca -0.10 1.45 0.14 0.00 0.21 0.00 0.00 52.86 54.57 1iwt s ASN 88 Cb 0.14 -2.54 0.58 0.00 -0.55 0.00 0.00 41.25 38.87 1iwt s ASN 88 CO 0.83 -0.64 1.45 2.30 -2.79 0.00 0.00 177.10 178.25 1iwt n ILE 89 N 5.18 1.46 -0.05 -5.21 -5.35 -1.26 -4.49 119.36 109.64 1iwt n ILE 89 Ca 0.12 -0.93 -0.08 0.00 -0.27 0.00 0.00 62.75 61.58 1iwt n ILE 89 Cb 0.46 0.04 -0.02 0.00 -1.74 0.00 0.00 39.64 38.38 1iwt n ILE 89 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1iwt h ALA 90 N 3.83 0.23 -0.50 -1.28 0.00 -1.95 0.62 119.26 120.21 1iwt h ALA 90 Ca 0.00 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 1iwt h ALA 90 Cb 1.21 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 1iwt h ALA 90 CO 0.19 -0.40 0.01 -0.44 0.00 0.00 0.00 179.25 178.61 1iwt h ASP 91 N 0.11 0.80 -0.69 0.00 3.32 -1.87 -1.04 116.42 117.05 1iwt h ASP 91 Ca 0.11 -0.19 -0.07 0.00 0.02 0.00 0.00 57.03 56.89 1iwt h ASP 91 Cb 0.12 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.43 1iwt h ASP 91 CO -0.16 0.86 0.15 0.00 -1.72 0.00 0.00 179.24 178.37 1iwt h ALA 92 N 1.23 0.91 -0.48 3.45 0.00 -1.67 -1.07 119.26 121.63 1iwt h ALA 92 Ca 0.15 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 1iwt h ALA 92 Cb 0.46 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1iwt h ALA 92 CO 0.02 0.65 0.10 0.28 0.00 0.00 0.00 179.25 180.30 1iwt h VAL 93 N 1.05 1.24 -0.90 0.00 2.07 -0.58 0.65 116.25 119.78 1iwt h VAL 93 Ca 0.21 -0.87 0.03 0.00 0.82 0.00 0.00 66.70 66.89 1iwt h VAL 93 Cb 0.39 0.89 -0.05 0.00 -1.52 0.00 0.00 31.29 31.00 1iwt h VAL 93 CO 0.01 0.31 0.59 0.00 0.02 0.00 0.00 177.57 178.49 1iwt h ALA 94 N 0.97 1.18 -0.36 1.67 0.00 -0.97 0.92 119.26 122.67 1iwt h ALA 94 Ca 0.15 -0.04 -0.17 0.00 0.00 0.00 0.00 54.91 54.85 1iwt h ALA 94 Cb 0.35 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1iwt h ALA 94 CO 0.00 0.46 -0.43 0.00 0.00 0.00 0.00 179.25 179.29 1iwt h ALA 96 N 0.75 1.37 -0.77 0.00 0.00 -0.49 -0.59 119.26 119.53 1iwt h ALA 96 Ca 0.05 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 1iwt h ALA 96 Cb 1.03 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.44 1iwt h ALA 96 CO 0.10 0.54 0.35 0.87 0.00 0.00 0.00 179.25 181.11 1iwt h LYS 97 N 1.23 1.13 -0.41 0.00 1.57 -0.65 -2.61 116.57 116.83 1iwt h LYS 97 Ca 0.38 -0.18 0.01 0.00 -1.87 0.00 0.00 60.65 58.99 1iwt h LYS 97 Cb -0.01 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 32.09 1iwt h LYS 97 CO -0.12 0.90 0.26 -0.09 -0.57 0.00 0.00 179.45 179.83 1iwt h ARG 98 N 1.10 0.50 -0.32 3.15 9.65 -0.56 -2.12 114.38 125.79 1iwt h ARG 98 Ca 0.26 -0.03 0.07 0.00 -1.10 0.00 0.00 59.98 59.18 1iwt h ARG 98 Cb 0.16 -0.11 -0.07 0.00 -1.39 0.00 0.00 29.97 28.55 1iwt h ARG 98 CO -0.03 0.33 -0.17 0.28 2.80 0.00 0.00 179.97 183.18 1iwt h VAL 99 N 0.52 0.49 -0.00 0.20 2.07 -0.92 -2.07 116.25 116.54 1iwt h VAL 99 Ca 0.16 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.68 1iwt h VAL 99 Cb -0.02 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 30.23 1iwt h VAL 99 CO -0.06 0.00 0.00 1.33 0.02 0.00 0.00 177.57 178.86 1iwt n VAL 100 N -5.35 0.00 0.60 2.57 0.24 -1.00 -1.95 118.33 113.45 1iwt n VAL 100 Ca 0.01 -0.02 0.13 0.00 -2.04 0.00 0.00 64.34 62.42 1iwt n VAL 100 Cb 0.26 -0.43 0.45 0.00 -1.47 0.00 0.00 33.84 32.65 1iwt n VAL 100 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1iwt n ARG 101 N -0.92 0.21 -1.92 7.34 1.74 -0.78 -4.33 116.66 118.01 1iwt n ARG 101 Ca 0.23 0.25 -0.30 0.00 -0.77 0.00 0.00 57.85 57.25 1iwt n ARG 101 Cb 0.12 -1.78 0.03 0.00 -1.02 0.00 0.00 32.46 29.81 1iwt n ARG 101 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1iwt s ASP 102 N -4.26 5.89 0.28 0.55 1.11 -0.82 -4.97 116.67 114.45 1iwt s ASP 102 Ca 0.09 1.26 0.03 0.00 0.18 0.00 0.00 52.55 54.11 1iwt s ASP 102 Cb 0.12 -2.21 0.66 0.00 1.07 0.00 0.00 42.92 42.56 1iwt s ASP 102 CO 0.53 -1.06 1.74 -0.65 1.18 0.00 0.00 175.17 176.91 1iwt h PRO 103 N -0.43 0.54 0.00 8.23 0.11 -1.87 -1.73 132.00 136.85 1iwt h PRO 103 Ca -0.45 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 1iwt h PRO 103 Cb 1.22 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.20 1iwt h PRO 103 CO 0.63 0.36 -0.06 1.96 -0.21 0.00 0.00 178.00 180.67 1iwt h GLN 104 N 0.56 0.00 0.00 1.05 4.20 -1.91 -3.48 115.11 115.53 1iwt h GLN 104 Ca 0.53 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.24 1iwt h GLN 104 Cb 0.88 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.66 1iwt h GLN 104 CO -0.43 0.06 0.00 0.41 -0.67 0.00 0.00 178.83 178.20 1iwt n GLY 105 N -0.40 3.10 0.06 3.46 0.00 -0.65 -1.95 105.19 108.81 1iwt n GLY 105 Ca -0.01 -0.20 0.10 0.00 0.00 0.00 0.00 46.02 45.91 1iwt n GLY 105 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1iwt n ILE 106 N 0.00 0.80 0.29 -0.61 3.06 -1.26 -1.86 119.36 119.78 1iwt n ILE 106 Ca 0.00 0.17 0.06 0.00 -2.50 0.00 0.00 62.75 60.48 1iwt n ILE 106 Cb 0.00 -0.98 0.26 0.00 0.54 0.00 0.00 39.64 39.45 1iwt n ILE 106 CO 0.00 0.00 0.00 0.54 -2.50 0.00 0.00 176.55 174.59 1iwt n ARG 107 N -1.88 0.04 -0.17 9.51 1.74 -0.82 -2.66 116.66 122.42 1iwt n ARG 107 Ca 0.03 0.39 0.14 0.00 -0.77 0.00 0.00 57.85 57.65 1iwt n ARG 107 Cb 0.23 -1.59 0.49 0.00 -1.02 0.00 0.00 32.46 30.57 1iwt n ARG 107 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iwt h ALA 108 N 2.26 2.06 -2.40 7.54 0.00 -1.53 -3.38 119.26 123.81 1iwt h ALA 108 Ca 0.00 -0.00 -0.62 0.00 0.00 0.00 0.00 54.91 54.29 1iwt h ALA 108 Cb 0.16 -0.07 -0.12 0.00 0.00 0.00 0.00 17.79 17.75 1iwt h ALA 108 CO 0.00 -0.25 0.16 -1.58 0.00 0.00 0.00 179.25 177.58 1iwt s TRP 109 N -5.44 3.22 0.40 0.00 0.51 -1.09 -4.96 118.94 111.58 1iwt s TRP 109 Ca -0.08 0.61 0.06 0.00 -2.12 0.00 0.00 56.10 54.57 1iwt s TRP 109 Cb 0.21 -2.99 0.82 0.00 -0.81 0.00 0.00 33.47 30.69 1iwt s TRP 109 CO 0.77 -0.47 2.04 0.28 -0.51 0.00 0.00 176.95 179.06 1iwt h VAL 110 N 5.54 1.12 -0.46 4.03 2.07 -1.89 -1.81 116.25 124.85 1iwt h VAL 110 Ca -0.27 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.01 1iwt h VAL 110 Cb 1.12 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.36 1iwt h VAL 110 CO 0.80 0.12 0.28 0.00 0.02 0.00 0.00 177.57 178.79 1iwt h ALA 111 N 1.71 1.62 -0.56 1.67 0.00 -1.94 -0.89 119.26 120.87 1iwt h ALA 111 Ca 0.16 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.96 1iwt h ALA 111 Cb -0.05 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1iwt h ALA 111 CO -0.03 0.33 0.12 2.35 0.00 0.00 0.00 179.25 182.02 1iwt h TRP 112 N 0.63 0.96 -0.62 0.00 7.01 -1.64 -0.06 115.95 122.23 1iwt h TRP 112 Ca 0.17 -0.12 -0.01 0.00 2.11 0.00 0.00 58.89 61.04 1iwt h TRP 112 Cb -0.03 -0.27 -0.03 0.00 -2.10 0.00 0.00 29.16 26.74 1iwt h TRP 112 CO 0.00 0.83 0.35 0.00 -2.79 0.00 0.00 178.44 176.84 1iwt h ARG 113 N 0.81 0.86 -0.39 2.65 3.08 -1.20 0.54 114.38 120.74 1iwt h ARG 113 Ca 0.18 -0.09 -0.16 0.00 0.07 0.00 0.00 59.98 59.97 1iwt h ARG 113 Cb 0.37 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 1iwt h ARG 113 CO 0.00 0.64 -0.37 -0.91 -1.07 0.00 0.00 179.97 178.27 1iwt h ASN 114 N 0.85 1.00 0.00 7.04 2.35 -0.99 -3.35 115.58 122.47 1iwt h ASN 114 Ca 0.22 -0.45 0.00 0.00 -0.55 0.00 0.00 56.30 55.52 1iwt h ASN 114 Cb 0.02 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 38.11 1iwt h ASN 114 CO -0.04 1.25 -0.39 0.54 -1.65 0.00 0.00 177.43 177.14 1iwt n ARG 115 N -4.06 4.54 0.00 0.81 5.12 -0.05 -4.86 116.66 118.15 1iwt n ARG 115 Ca -0.02 -0.01 0.00 0.00 -1.93 0.00 0.00 57.85 55.89 1iwt n ARG 115 Cb 0.54 -0.76 0.00 0.00 -1.16 0.00 0.00 32.46 31.08 1iwt n ARG 115 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1iwt n GLN 117 N -2.19 2.68 -1.25 0.00 7.27 -0.01 -2.17 117.38 121.70 1iwt n GLN 117 Ca 0.00 0.96 -0.09 0.00 0.07 0.00 0.00 57.00 57.94 1iwt n GLN 117 Cb 0.24 -2.75 -0.04 0.00 2.41 0.00 0.00 30.24 30.10 1iwt n GLN 117 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1iwt n ASN 118 N 2.68 -4.76 -4.76 1.69 3.02 -1.26 -4.95 115.26 106.92 1iwt n ASN 118 Ca 0.11 0.21 -0.23 0.00 -0.03 0.00 0.00 54.58 54.64 1iwt n ASN 118 Cb 0.36 -3.03 -0.06 0.00 -0.61 0.00 0.00 39.78 36.44 1iwt n ASN 118 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 1iwt s ARG 119 N -2.48 2.40 -0.49 3.52 0.52 -0.92 -5.08 118.95 116.41 1iwt s ARG 119 Ca 0.00 -1.58 -0.25 0.00 -0.52 0.00 0.00 55.73 53.38 1iwt s ARG 119 Cb 0.00 -2.19 0.03 0.00 0.52 0.00 0.00 34.95 33.31 1iwt s ARG 119 CO 0.00 0.03 0.94 0.34 0.02 0.00 0.00 175.30 176.63 1iwt s ASP 120 N -3.90 6.45 -0.01 0.23 -1.08 -1.26 -4.88 116.67 112.22 1iwt s ASP 120 Ca 0.40 -0.00 0.12 0.00 -0.52 0.00 0.00 52.55 52.55 1iwt s ASP 120 Cb -0.02 -2.45 0.37 0.00 -1.46 0.00 0.00 42.92 39.36 1iwt s ASP 120 CO 0.24 -1.11 1.30 1.33 0.52 0.00 0.00 175.17 177.45 1iwt n VAL 121 N 6.37 1.10 0.16 1.11 0.24 -1.26 -4.63 118.33 121.42 1iwt n VAL 121 Ca 0.05 -1.06 0.12 0.00 -2.04 0.00 0.00 64.34 61.41 1iwt n VAL 121 Cb 0.48 0.44 0.64 0.00 -1.47 0.00 0.00 33.84 33.94 1iwt n VAL 121 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1iwt h ARG 122 N 2.30 0.04 -0.11 7.34 3.08 -1.94 -2.52 114.38 122.57 1iwt h ARG 122 Ca 0.00 -0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.06 1iwt h ARG 122 Cb 0.82 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.86 1iwt h ARG 122 CO 0.02 0.02 0.07 -0.56 -1.07 0.00 0.00 179.97 178.46 1iwt h GLN 123 N 0.04 0.10 -0.07 0.04 3.07 -1.98 -2.62 115.11 113.69 1iwt h GLN 123 Ca 0.09 -0.01 0.01 0.00 0.09 0.00 0.00 58.65 58.84 1iwt h GLN 123 Cb 0.32 -0.02 -0.00 0.00 0.08 0.00 0.00 27.48 27.85 1iwt h GLN 123 CO -0.00 0.07 0.05 1.88 0.09 0.00 0.00 178.83 180.91 1iwt h TYR 124 N 0.11 0.04 -0.08 0.06 0.05 -1.80 -2.83 116.97 112.52 1iwt h TYR 124 Ca 0.04 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.82 1iwt h TYR 124 Cb 0.04 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 37.77 1iwt h TYR 124 CO -0.00 0.02 0.00 1.33 -1.05 0.00 0.00 178.16 178.46 1iwt n VAL 125 N -4.52 0.19 -1.69 -2.88 0.24 -1.00 -4.81 118.33 103.86 1iwt n VAL 125 Ca -0.02 -0.59 -0.43 0.00 -2.04 0.00 0.00 64.34 61.26 1iwt n VAL 125 Cb 0.13 1.10 -0.03 0.00 -1.47 0.00 0.00 33.84 33.57 1iwt n VAL 125 CO 0.00 0.00 0.00 1.67 -2.14 0.00 0.00 176.83 176.36 1iwt n GLN 126 N 0.64 2.69 -0.83 7.34 -0.06 -1.07 -2.33 117.38 123.75 1iwt n GLN 126 Ca 0.08 0.98 0.00 0.00 -2.00 0.00 0.00 57.00 56.05 1iwt n GLN 126 Cb 0.32 -2.86 0.00 0.00 -4.06 0.00 0.00 30.24 23.64 1iwt n GLN 126 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1iwt n GLY 127 N 4.17 1.05 0.03 1.69 0.00 -1.26 -4.91 105.19 105.96 1iwt n GLY 127 Ca 0.18 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.33 1iwt n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iwt n GLY 129 N 1.47 0.42 0.25 0.00 0.00 -1.26 -4.78 105.19 101.28 1iwt n GLY 129 Ca 0.07 -0.99 0.03 0.00 0.00 0.00 0.00 46.02 45.13 1iwt n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65