#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kw4 n ASP 2 N 0.00 -0.44 -3.63 7.83 -0.08 -1.26 -4.99 116.55 113.98 2kw4 n ASP 2 Ca 0.00 -1.30 -0.06 0.00 -1.51 0.00 0.00 54.79 51.92 2kw4 n ASP 2 Cb 0.00 0.73 -0.06 0.00 2.34 0.00 0.00 41.12 44.13 2kw4 n ASP 2 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 2kw4 s ASP 3 N -1.39 -0.21 -0.24 1.67 -1.08 -1.26 -1.81 116.67 112.34 2kw4 s ASP 3 Ca 0.03 0.34 0.07 0.00 -0.52 0.00 0.00 52.55 52.47 2kw4 s ASP 3 Cb -0.01 0.32 0.56 0.00 -1.46 0.00 0.00 42.92 42.33 2kw4 s ASP 3 CO 0.02 -0.12 1.53 -2.11 0.52 0.00 0.00 175.17 175.01 2kw4 n ARG 4 N 1.35 3.07 -0.98 4.34 1.85 -1.26 -4.93 116.66 120.10 2kw4 n ARG 4 Ca -0.09 -2.27 -0.29 0.00 -1.00 0.00 0.00 57.85 54.20 2kw4 n ARG 4 Cb 0.57 -1.98 0.19 0.00 -1.05 0.00 0.00 32.46 30.19 2kw4 n ARG 4 CO 0.00 0.00 0.00 0.95 -0.01 0.00 0.00 177.63 178.57 2kw4 s THR 5 N -2.35 2.18 0.00 8.89 -4.23 -1.26 -4.98 115.64 113.89 2kw4 s THR 5 Ca 0.41 0.06 0.00 0.00 -1.18 0.00 0.00 61.69 60.98 2kw4 s THR 5 Cb 0.33 -2.41 0.00 0.00 1.34 0.00 0.00 72.50 71.76 2kw4 s THR 5 CO 0.10 -0.08 0.00 1.21 -0.54 0.00 0.00 174.62 175.32 2kw4 n GLU 6 N -4.33 0.00 -3.72 3.99 2.13 -1.26 -5.09 120.64 112.36 2kw4 n GLU 6 Ca 0.05 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.77 2kw4 n GLU 6 Cb 0.56 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 32.21 2kw4 n GLU 6 CO 0.00 0.00 0.00 0.71 -0.41 0.00 0.00 177.13 177.43 2kw4 s TYR 7 N 0.00 -0.07 0.91 4.31 2.02 -1.26 -4.98 117.35 118.28 2kw4 s TYR 7 Ca 0.00 -0.28 -0.13 0.00 -0.37 0.00 0.00 57.07 56.29 2kw4 s TYR 7 Cb 0.00 0.14 0.01 0.00 -0.40 0.00 0.00 41.96 41.71 2kw4 s TYR 7 CO 0.00 -0.64 0.37 -3.47 -1.57 0.00 0.00 175.55 170.24 2kw4 n ASP 8 N -0.14 -2.11 -4.84 2.29 -0.08 -1.25 -4.40 116.55 106.03 2kw4 n ASP 8 Ca -0.16 0.37 -0.37 0.00 -1.51 0.00 0.00 54.79 53.12 2kw4 n ASP 8 Cb 0.63 -1.19 -0.06 0.00 2.34 0.00 0.00 41.12 42.84 2kw4 n ASP 8 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 2kw4 s VAL 9 N -2.29 4.91 -1.18 5.18 1.01 -1.26 -4.02 120.40 122.76 2kw4 s VAL 9 Ca 0.58 0.86 -0.22 0.00 0.00 0.00 0.00 61.98 63.20 2kw4 s VAL 9 Cb -0.23 -3.75 -0.07 0.00 0.00 0.00 0.00 36.38 32.33 2kw4 s VAL 9 CO 0.67 0.41 1.91 0.00 0.00 0.00 0.00 175.10 178.08 2kw4 n TYR 10 N 1.29 2.98 -4.38 5.22 9.36 -1.26 -4.87 117.16 125.50 2kw4 n TYR 10 Ca -0.09 -1.72 -0.19 0.00 3.32 0.00 0.00 57.90 59.21 2kw4 n TYR 10 Cb 0.52 -2.55 -0.10 0.00 -0.63 0.00 0.00 39.34 36.57 2kw4 n TYR 10 CO 0.00 0.00 0.00 0.95 0.22 0.00 0.00 176.86 178.03 2kw4 s THR 11 N 9.42 1.39 -0.10 2.97 -4.23 -1.26 -3.75 115.64 120.08 2kw4 s THR 11 Ca 0.65 -2.09 -0.07 0.00 -1.18 0.00 0.00 61.69 59.00 2kw4 s THR 11 Cb 0.01 -2.39 0.03 0.00 1.34 0.00 0.00 72.50 71.50 2kw4 s THR 11 CO 0.12 -0.33 0.14 0.47 -0.54 0.00 0.00 174.62 174.49 2kw4 n ASP 12 N -0.50 -2.72 0.00 3.99 8.00 -1.02 -4.82 116.55 119.47 2kw4 n ASP 12 Ca -0.05 1.18 0.00 0.00 0.71 0.00 0.00 54.79 56.62 2kw4 n ASP 12 Cb 0.63 -4.34 0.00 0.00 -0.02 0.00 0.00 41.12 37.39 2kw4 n ASP 12 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kw4 n GLY 13 N 1.37 0.88 3.63 0.44 0.00 -1.26 -4.48 105.19 105.77 2kw4 n GLY 13 Ca -0.24 -0.16 -0.05 0.00 0.00 0.00 0.00 46.02 45.57 2kw4 n GLY 13 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kw4 s SER 14 N 0.00 -0.15 -0.26 1.61 0.15 -1.26 -4.84 113.70 108.96 2kw4 s SER 14 Ca 0.00 0.21 -0.38 0.00 0.70 0.00 0.00 55.95 56.49 2kw4 s SER 14 Cb 0.00 0.19 0.16 0.00 -1.71 0.00 0.00 66.02 64.66 2kw4 s SER 14 CO 0.00 -0.10 1.38 -0.72 1.20 0.00 0.00 173.24 175.00 2kw4 s TYR 15 N -0.59 -0.02 -0.11 3.44 -0.85 -1.26 -2.13 117.35 115.83 2kw4 s TYR 15 Ca 0.06 0.01 -0.04 0.00 -0.52 0.00 0.00 57.07 56.58 2kw4 s TYR 15 Cb -0.02 0.50 0.05 0.00 0.38 0.00 0.00 41.96 42.86 2kw4 s TYR 15 CO -0.08 -0.03 0.08 0.54 -1.52 0.00 0.00 175.55 174.54 2kw4 s VAL 16 N -2.06 -0.11 0.00 -3.49 0.11 -1.24 -4.92 120.40 108.69 2kw4 s VAL 16 Ca 0.12 0.14 0.00 0.00 -2.93 0.00 0.00 61.98 59.31 2kw4 s VAL 16 Cb 0.00 -0.37 0.00 0.00 -1.53 0.00 0.00 36.38 34.48 2kw4 s VAL 16 CO -0.03 -0.05 0.00 -3.20 -3.33 0.00 0.00 175.10 168.49 2kw4 n ASN 17 N 5.29 0.00 -0.59 3.54 2.85 -1.26 -2.12 115.26 122.97 2kw4 n ASN 17 Ca -0.05 0.00 -0.01 0.00 -0.11 0.00 0.00 54.58 54.41 2kw4 n ASN 17 Cb 0.50 0.00 -0.01 0.00 1.24 0.00 0.00 39.78 41.50 2kw4 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2kw4 n GLY 18 N 0.00 0.91 2.91 8.20 0.00 -1.26 -5.14 105.19 110.81 2kw4 n GLY 18 Ca 0.00 -0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 2kw4 n GLY 18 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2kw4 n GLN 19 N 0.00 0.87 -5.01 1.61 7.27 -0.90 -4.91 117.38 116.31 2kw4 n GLN 19 Ca -0.05 -2.63 -0.32 0.00 0.07 0.00 0.00 57.00 54.07 2kw4 n GLN 19 Cb 0.54 0.28 -0.15 0.00 2.41 0.00 0.00 30.24 33.32 2kw4 n GLN 19 CO 0.00 0.00 0.00 1.52 0.07 0.00 0.00 177.06 178.65 2kw4 s TYR 20 N -2.09 2.63 0.26 3.69 1.13 -1.26 -3.60 117.35 118.11 2kw4 s TYR 20 Ca 0.24 -0.56 0.05 0.00 -1.41 0.00 0.00 57.07 55.38 2kw4 s TYR 20 Cb -0.02 -1.69 -0.06 0.00 -1.10 0.00 0.00 41.96 39.10 2kw4 s TYR 20 CO 0.15 -0.12 -0.02 0.00 -2.51 0.00 0.00 175.55 173.06 2kw4 s ALA 21 N -0.13 2.08 -0.02 9.51 0.00 -0.91 -3.01 121.76 129.28 2kw4 s ALA 21 Ca -0.03 -1.85 -0.00 0.00 0.00 0.00 0.00 51.96 50.08 2kw4 s ALA 21 Cb -0.14 0.39 0.03 0.00 0.00 0.00 0.00 23.12 23.40 2kw4 s ALA 21 CO 0.04 -0.19 0.04 1.67 0.00 0.00 0.00 175.76 177.32 2kw4 s TRP 22 N -3.25 0.01 0.03 0.00 1.48 -0.12 -4.16 118.94 112.93 2kw4 s TRP 22 Ca 0.30 0.16 0.01 0.00 -1.06 0.00 0.00 56.10 55.50 2kw4 s TRP 22 Cb 0.05 -0.21 -0.02 0.00 -1.16 0.00 0.00 33.47 32.13 2kw4 s TRP 22 CO 0.11 -0.09 -0.05 0.00 -4.06 0.00 0.00 176.95 172.86 2kw4 s ALA 23 N 1.02 0.32 0.06 2.67 0.00 -1.26 -2.38 121.76 122.18 2kw4 s ALA 23 Ca -0.08 -0.68 -0.18 0.00 0.00 0.00 0.00 51.96 51.02 2kw4 s ALA 23 Cb -0.12 0.11 0.04 0.00 0.00 0.00 0.00 23.12 23.15 2kw4 s ALA 23 CO -0.03 -0.11 0.41 1.52 0.00 0.00 0.00 175.76 177.55 2kw4 s TYR 24 N -1.51 -0.25 -0.19 0.00 -0.85 -1.25 -4.16 117.35 109.14 2kw4 s TYR 24 Ca -0.13 0.14 -0.12 0.00 -0.52 0.00 0.00 57.07 56.45 2kw4 s TYR 24 Cb -0.09 0.23 -0.05 0.00 0.38 0.00 0.00 41.96 42.43 2kw4 s TYR 24 CO -0.01 -0.61 0.20 0.00 -1.52 0.00 0.00 175.55 173.62 2kw4 s ALA 25 N -2.82 3.64 -0.05 9.51 0.00 -1.26 -4.64 121.76 126.15 2kw4 s ALA 25 Ca -0.03 -0.63 0.04 0.00 0.00 0.00 0.00 51.96 51.34 2kw4 s ALA 25 Cb -0.00 -2.28 -0.03 0.00 0.00 0.00 0.00 23.12 20.81 2kw4 s ALA 25 CO -0.05 0.07 -0.15 -0.06 0.00 0.00 0.00 175.76 175.58 2kw4 s PHE 26 N 0.52 2.69 -0.04 0.00 0.40 -1.25 -4.89 117.98 115.40 2kw4 s PHE 26 Ca 0.11 -0.17 -0.03 0.00 -0.60 0.00 0.00 56.93 56.24 2kw4 s PHE 26 Cb -0.12 -1.62 0.01 0.00 0.51 0.00 0.00 43.02 41.80 2kw4 s PHE 26 CO 0.01 0.18 0.10 0.08 0.70 0.00 0.00 175.22 176.30 2kw4 s VAL 27 N -0.73 -0.01 -0.04 -0.44 1.01 -1.26 -2.86 120.40 116.07 2kw4 s VAL 27 Ca 0.11 0.02 0.02 0.00 0.00 0.00 0.00 61.98 62.13 2kw4 s VAL 27 Cb -0.11 -0.16 0.01 0.00 0.00 0.00 0.00 36.38 36.13 2kw4 s VAL 27 CO 0.01 0.01 -0.06 -0.54 0.00 0.00 0.00 175.10 174.51 2kw4 s LYS 28 N 0.20 0.85 -0.21 2.72 -0.14 -0.11 -4.75 119.74 118.30 2kw4 s LYS 28 Ca -0.01 -0.18 0.00 0.00 -1.36 0.00 0.00 55.97 54.42 2kw4 s LYS 28 Cb -0.02 -0.82 0.00 0.00 -1.68 0.00 0.00 37.83 35.30 2kw4 s LYS 28 CO -0.01 -0.00 0.00 -3.47 -0.76 0.00 0.00 175.35 171.11 2kw4 n ASP 29 N 3.71 -4.74 0.00 2.83 -0.08 -0.75 -2.18 116.55 115.34 2kw4 n ASP 29 Ca -0.22 0.05 0.00 0.00 -1.51 0.00 0.00 54.79 53.11 2kw4 n ASP 29 Cb 0.52 -2.41 0.00 0.00 2.34 0.00 0.00 41.12 41.57 2kw4 n ASP 29 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2kw4 n GLY 30 N -0.76 0.93 3.25 0.27 0.00 -1.22 -4.81 105.19 102.85 2kw4 n GLY 30 Ca -0.02 -0.57 -0.10 0.00 0.00 0.00 0.00 46.02 45.34 2kw4 n GLY 30 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kw4 s LYS 31 N -2.44 0.92 -0.10 1.61 -2.85 -0.93 -4.85 119.74 111.10 2kw4 s LYS 31 Ca 0.00 -0.83 -0.34 0.00 -1.00 0.00 0.00 55.97 53.80 2kw4 s LYS 31 Cb 0.00 0.39 -0.12 0.00 -2.06 0.00 0.00 37.83 36.04 2kw4 s LYS 31 CO 0.00 -0.32 1.90 0.28 0.10 0.00 0.00 175.35 177.31 2kw4 n VAL 32 N -0.06 0.57 -0.08 1.79 0.31 -1.26 -0.94 118.33 118.66 2kw4 n VAL 32 Ca -0.16 -0.11 -0.16 0.00 -0.01 0.00 0.00 64.34 63.90 2kw4 n VAL 32 Cb 0.63 -1.88 -0.05 0.00 -0.91 0.00 0.00 33.84 31.62 2kw4 n VAL 32 CO 0.00 0.00 0.00 1.57 -1.32 0.00 0.00 176.83 177.08 2kw4 n HIS 33 N 6.81 0.00 -4.36 3.52 -0.00 -1.14 -4.80 115.22 115.26 2kw4 n HIS 33 Ca 0.23 0.00 -0.18 0.00 0.46 0.00 0.00 57.72 58.23 2kw4 n HIS 33 Cb 0.29 -0.56 -0.10 0.00 -0.12 0.00 0.00 29.99 29.50 2kw4 n HIS 33 CO 0.00 0.00 0.00 0.71 0.46 0.00 0.00 176.34 177.51 2kw4 s TYR 34 N -2.35 1.68 -0.30 1.57 2.02 -1.23 -5.02 117.35 113.72 2kw4 s TYR 34 Ca -0.23 -0.92 -0.12 0.00 -0.37 0.00 0.00 57.07 55.43 2kw4 s TYR 34 Cb 0.08 -1.00 0.18 0.00 -0.40 0.00 0.00 41.96 40.82 2kw4 s TYR 34 CO 0.29 -0.02 1.07 -1.83 -1.57 0.00 0.00 175.55 173.49 2kw4 s GLU 35 N -3.87 0.12 -0.30 -0.62 -1.05 -1.26 -3.92 118.70 107.81 2kw4 s GLU 35 Ca 0.31 0.12 -0.16 0.00 -0.15 0.00 0.00 54.97 55.09 2kw4 s GLU 35 Cb 0.06 0.06 0.21 0.00 -0.44 0.00 0.00 34.13 34.02 2kw4 s GLU 35 CO 0.11 -0.23 1.28 0.34 0.95 0.00 0.00 175.26 177.71 2kw4 s ASP 36 N 2.96 -0.04 0.48 0.83 -1.08 -1.26 -5.14 116.67 113.42 2kw4 s ASP 36 Ca 0.28 0.07 0.08 0.00 -0.52 0.00 0.00 52.55 52.46 2kw4 s ASP 36 Cb -0.01 1.00 0.03 0.00 -1.46 0.00 0.00 42.92 42.47 2kw4 s ASP 36 CO -0.23 -0.01 0.56 0.00 0.52 0.00 0.00 175.17 176.01 2kw4 s ALA 37 N 1.01 4.44 0.30 3.66 0.00 -1.26 -4.73 121.76 125.18 2kw4 s ALA 37 Ca -0.08 -1.81 -0.17 0.00 0.00 0.00 0.00 51.96 49.91 2kw4 s ALA 37 Cb -0.02 -1.27 0.02 0.00 0.00 0.00 0.00 23.12 21.85 2kw4 s ALA 37 CO -0.10 -0.46 0.66 -0.51 0.00 0.00 0.00 175.76 175.35 2kw4 s ASP 38 N -4.37 -0.09 0.33 0.00 1.01 -1.00 -5.03 116.67 107.51 2kw4 s ASP 38 Ca 0.52 -0.85 0.08 0.00 0.71 0.00 0.00 52.55 53.01 2kw4 s ASP 38 Cb -0.06 0.72 -0.06 0.00 1.01 0.00 0.00 42.92 44.53 2kw4 s ASP 38 CO 0.31 -1.37 -0.06 0.68 0.21 0.00 0.00 175.17 174.95 2kw4 s VAL 39 N -3.56 1.93 0.00 -1.27 -7.23 -1.26 -0.94 120.40 108.07 2kw4 s VAL 39 Ca 0.16 -2.13 0.00 0.00 -1.81 0.00 0.00 61.98 58.20 2kw4 s VAL 39 Cb -0.04 -2.65 0.00 0.00 0.56 0.00 0.00 36.38 34.25 2kw4 s VAL 39 CO 0.09 -0.19 0.00 0.61 -0.31 0.00 0.00 175.10 175.31 2kw4 n GLY 40 N -0.75 1.48 0.95 2.32 0.00 -1.16 -4.98 105.19 103.04 2kw4 n GLY 40 Ca -0.05 -1.63 -0.00 0.00 0.00 0.00 0.00 46.02 44.34 2kw4 n GLY 40 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 2kw4 n LYS 41 N 0.00 0.01 -3.98 1.61 -0.00 -1.26 -5.04 118.16 109.51 2kw4 n LYS 41 Ca 0.00 -0.02 -0.31 0.00 -0.00 0.00 0.00 58.31 57.97 2kw4 n LYS 41 Cb 0.00 0.29 -0.05 0.00 -0.00 0.00 0.00 35.03 35.27 2kw4 n LYS 41 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 2kw4 s ASN 42 N -0.02 6.03 -0.01 -5.58 0.02 -1.26 -5.04 114.94 109.08 2kw4 s ASN 42 Ca 0.00 0.18 -0.24 0.00 -1.02 0.00 0.00 52.86 51.78 2kw4 s ASN 42 Cb 0.00 -1.78 -0.19 0.00 0.02 0.00 0.00 41.25 39.30 2kw4 s ASN 42 CO -0.00 0.19 1.29 1.55 0.02 0.00 0.00 177.10 180.15 2kw4 h PRO 43 N 3.35 0.09 -0.55 -0.60 0.13 -2.01 -2.80 132.00 129.61 2kw4 h PRO 43 Ca -0.46 -0.05 -0.06 0.00 -0.87 0.00 0.00 66.00 64.55 2kw4 h PRO 43 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.28 2kw4 h PRO 43 CO 0.71 0.55 0.10 0.00 -0.23 0.00 0.00 178.00 179.12 2kw4 h ALA 44 N 0.54 0.73 0.00 -0.56 0.00 -2.01 -2.14 119.26 115.82 2kw4 h ALA 44 Ca 0.01 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 2kw4 h ALA 44 Cb 0.53 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.12 2kw4 h ALA 44 CO 0.01 0.46 0.00 0.00 0.00 0.00 0.00 179.25 179.72 2kw4 n ALA 45 N -2.42 1.39 -0.67 0.00 0.00 -1.24 -1.45 120.51 116.13 2kw4 n ALA 45 Ca 0.02 0.12 0.07 0.00 0.00 0.00 0.00 53.44 53.65 2kw4 n ALA 45 Cb 0.26 -1.33 0.37 0.00 0.00 0.00 0.00 19.45 18.74 2kw4 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kw4 n ALA 46 N -1.75 3.53 0.01 0.00 0.00 -0.81 -4.06 120.51 117.43 2kw4 n ALA 46 Ca 0.01 -1.69 0.01 0.00 0.00 0.00 0.00 53.44 51.78 2kw4 n ALA 46 Cb 0.14 -1.09 -0.02 0.00 0.00 0.00 0.00 19.45 18.48 2kw4 n ALA 46 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2kw4 n THR 47 N 0.78 0.00 -0.39 0.00 -2.24 -0.53 -4.58 114.28 107.32 2kw4 n THR 47 Ca 0.26 -0.09 0.04 0.00 -2.27 0.00 0.00 64.05 61.99 2kw4 n THR 47 Cb 1.03 0.48 0.29 0.00 -2.10 0.00 0.00 70.33 70.04 2kw4 n THR 47 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 2kw4 n MET 48 N -1.55 3.81 0.00 -0.78 2.81 -1.24 -4.96 117.12 115.20 2kw4 n MET 48 Ca -0.00 -2.30 0.00 0.00 -1.81 0.00 0.00 57.70 53.58 2kw4 n MET 48 Cb 0.07 -2.06 0.00 0.00 -0.71 0.00 0.00 33.22 30.52 2kw4 n MET 48 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 2kw4 n ARG 49 N 0.42 0.00 -0.43 0.03 1.74 -1.26 -1.28 116.66 115.88 2kw4 n ARG 49 Ca 0.21 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.29 2kw4 n ARG 49 Cb 0.96 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.40 2kw4 n ARG 49 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2kw4 n ASN 50 N 2.10 0.00 -0.03 0.55 0.23 -1.26 -4.09 115.26 112.76 2kw4 n ASN 50 Ca 0.00 -1.21 -0.14 0.00 -0.53 0.00 0.00 54.58 52.70 2kw4 n ASN 50 Cb 0.00 -0.04 -0.11 0.00 -2.08 0.00 0.00 39.78 37.55 2kw4 n ASN 50 CO 0.00 0.00 0.00 0.58 -0.93 0.00 0.00 177.26 176.91 2kw4 h VAL 51 N 5.14 1.51 -0.03 3.53 2.07 -1.53 -2.53 116.25 124.40 2kw4 h VAL 51 Ca 0.00 -1.68 -0.00 0.00 0.82 0.00 0.00 66.70 65.83 2kw4 h VAL 51 Cb 1.08 2.56 -0.00 0.00 -1.52 0.00 0.00 31.29 33.41 2kw4 h VAL 51 CO 0.00 0.46 0.01 0.00 0.02 0.00 0.00 177.57 178.05 2kw4 h ALA 52 N 0.34 0.04 0.00 1.67 0.00 -1.86 -2.74 119.26 116.71 2kw4 h ALA 52 Ca -0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 2kw4 h ALA 52 Cb 0.81 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 2kw4 h ALA 52 CO 0.03 -0.32 -0.01 0.78 0.00 0.00 0.00 179.25 179.72 2kw4 h GLY 53 N -0.20 0.00 0.75 0.00 0.00 -1.84 -2.52 103.07 99.26 2kw4 h GLY 53 Ca 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.32 2kw4 h GLY 53 CO 0.00 0.00 -0.20 0.83 0.00 0.00 0.00 176.54 177.17 2kw4 h GLU 54 N 0.00 -0.55 -0.05 4.80 5.08 -1.13 -3.12 114.58 119.61 2kw4 h GLU 54 Ca -0.00 0.04 -0.07 0.00 -1.00 0.00 0.00 59.36 58.32 2kw4 h GLU 54 Cb 0.15 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 2kw4 h GLU 54 CO 0.00 -0.25 -0.31 0.82 -1.00 0.00 0.00 179.01 178.27 2kw4 h ILE 55 N -0.83 1.24 -1.19 3.13 5.03 -1.51 -2.65 117.51 120.72 2kw4 h ILE 55 Ca -0.06 -1.14 0.34 0.00 -0.12 0.00 0.00 64.86 63.88 2kw4 h ILE 55 Cb 0.55 1.55 -0.08 0.00 -3.03 0.00 0.00 36.82 35.82 2kw4 h ILE 55 CO 0.10 0.33 0.82 0.00 -0.68 0.00 0.00 178.15 178.72 2kw4 h ALA 56 N 1.61 2.80 0.72 1.87 0.00 -1.39 -0.72 119.26 124.16 2kw4 h ALA 56 Ca 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 2kw4 h ALA 56 Cb 0.59 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.47 2kw4 h ALA 56 CO 0.04 -1.21 -0.39 0.00 0.00 0.00 0.00 179.25 177.69 2kw4 h ALA 57 N 1.49 -1.04 -0.92 0.00 0.00 -1.56 -2.41 119.26 114.81 2kw4 h ALA 57 Ca 0.63 -0.22 0.17 0.00 0.00 0.00 0.00 54.91 55.49 2kw4 h ALA 57 Cb 2.12 0.45 -0.08 0.00 0.00 0.00 0.00 17.79 20.28 2kw4 h ALA 57 CO -0.16 -1.09 0.59 0.00 0.00 0.00 0.00 179.25 178.59 2kw4 h ALA 58 N -0.78 1.91 0.23 0.00 0.00 -1.32 0.98 119.26 120.28 2kw4 h ALA 58 Ca -0.10 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 2kw4 h ALA 58 Cb 0.81 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 2kw4 h ALA 58 CO 0.13 -0.20 -0.14 -0.07 0.00 0.00 0.00 179.25 178.97 2kw4 h LEU 59 N 0.63 -0.36 -1.81 0.00 3.38 -1.15 -2.25 115.31 113.75 2kw4 h LEU 59 Ca 0.49 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.54 2kw4 h LEU 59 Cb 0.90 0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.73 2kw4 h LEU 59 CO -0.24 -0.22 0.27 1.88 0.09 0.00 0.00 178.44 180.22 2kw4 h TYR 60 N -0.35 0.24 -0.99 1.13 0.05 -1.18 -1.31 116.97 114.57 2kw4 h TYR 60 Ca -0.03 0.01 0.08 0.00 0.05 0.00 0.00 58.73 58.83 2kw4 h TYR 60 Cb 0.28 -0.08 -0.07 0.00 1.01 0.00 0.00 36.73 37.87 2kw4 h TYR 60 CO 0.05 0.13 0.63 0.00 -1.05 0.00 0.00 178.16 177.92 2kw4 h ALA 61 N 1.79 1.46 0.02 3.88 0.00 -0.58 -1.65 119.26 124.18 2kw4 h ALA 61 Ca 0.18 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 2kw4 h ALA 61 Cb 0.40 -0.28 0.01 0.00 0.00 0.00 0.00 17.79 17.92 2kw4 h ALA 61 CO -0.03 0.38 -0.63 0.28 0.00 0.00 0.00 179.25 179.24 2kw4 h VAL 62 N 1.11 1.44 -0.44 0.00 2.07 -0.65 -1.04 116.25 118.74 2kw4 h VAL 62 Ca 0.44 -2.14 0.09 0.00 0.82 0.00 0.00 66.70 65.91 2kw4 h VAL 62 Cb 0.25 2.67 -0.08 0.00 -1.52 0.00 0.00 31.29 32.61 2kw4 h VAL 62 CO -0.19 0.62 -0.10 0.11 0.02 0.00 0.00 177.57 178.04 2kw4 h LYS 63 N -0.13 0.01 0.01 1.57 1.57 -1.05 -1.32 116.57 117.22 2kw4 h LYS 63 Ca -0.08 -0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.50 2kw4 h LYS 63 Cb 1.36 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.65 2kw4 h LYS 63 CO 0.12 0.01 -0.88 -0.22 -0.57 0.00 0.00 179.45 177.91 2kw4 h LYS 64 N 0.01 0.09 -0.89 3.15 3.64 -1.41 -3.23 116.57 117.94 2kw4 h LYS 64 Ca 0.21 -0.11 0.19 0.00 -1.27 0.00 0.00 60.65 59.68 2kw4 h LYS 64 Cb 0.32 0.03 -0.07 0.00 -0.41 0.00 0.00 32.23 32.11 2kw4 h LYS 64 CO -0.44 0.91 0.59 0.00 -2.27 0.00 0.00 179.45 178.24 2kw4 h ALA 65 N 1.05 2.16 0.00 5.00 0.00 -0.05 0.30 119.26 127.72 2kw4 h ALA 65 Ca -0.03 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 2kw4 h ALA 65 Cb 1.54 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 19.27 2kw4 h ALA 65 CO 0.12 -0.44 -0.55 1.03 0.00 0.00 0.00 179.25 179.42 2kw4 h SER 66 N 0.44 0.00 -0.25 0.00 0.87 -1.44 -1.87 113.55 111.29 2kw4 h SER 66 Ca 0.46 0.00 -0.16 0.00 -1.23 0.00 0.00 61.79 60.86 2kw4 h SER 66 Cb 1.11 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.06 2kw4 h SER 66 CO -0.18 0.55 -0.45 1.56 -0.53 0.00 0.00 176.83 177.78 2kw4 h GLN 67 N 0.00 0.82 -0.10 2.24 4.20 -0.53 -2.76 115.11 118.98 2kw4 h GLN 67 Ca -0.01 -0.46 0.00 0.00 0.06 0.00 0.00 58.65 58.25 2kw4 h GLN 67 Cb 1.05 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.86 2kw4 h GLN 67 CO 0.07 1.09 0.00 1.28 -0.67 0.00 0.00 178.83 180.60 2kw4 n LEU 68 N -4.03 0.93 -1.58 1.46 4.32 -0.86 -4.88 117.00 112.36 2kw4 n LEU 68 Ca -0.03 -0.39 -0.19 0.00 -0.02 0.00 0.00 56.01 55.38 2kw4 n LEU 68 Cb 0.57 -0.06 -0.08 0.00 -1.62 0.00 0.00 43.42 42.23 2kw4 n LEU 68 CO 0.48 0.20 -0.18 0.61 -1.22 0.00 0.00 177.39 177.27 2kw4 n GLY 69 N 0.97 1.78 3.90 -0.72 0.00 -1.04 -4.92 105.19 105.15 2kw4 n GLY 69 Ca 0.15 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.91 2kw4 n GLY 69 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kw4 s VAL 70 N -2.64 1.70 0.04 1.61 -7.23 -0.73 -4.92 120.40 108.23 2kw4 s VAL 70 Ca 0.00 -1.49 0.00 0.00 -1.81 0.00 0.00 61.98 58.68 2kw4 s VAL 70 Cb 0.00 -2.19 -0.00 0.00 0.56 0.00 0.00 36.38 34.75 2kw4 s VAL 70 CO 0.00 0.00 0.01 0.29 -0.31 0.00 0.00 175.10 175.09 2kw4 n LYS 71 N -1.74 0.91 -3.92 4.82 4.01 -1.26 -4.36 118.16 116.60 2kw4 n LYS 71 Ca -0.02 -0.34 -0.12 0.00 -0.51 0.00 0.00 58.31 57.33 2kw4 n LYS 71 Cb 0.64 0.18 -0.13 0.00 -0.51 0.00 0.00 35.03 35.21 2kw4 n LYS 71 CO 0.00 0.00 0.00 0.96 -1.11 0.00 0.00 177.40 177.25 2kw4 s ILE 72 N -1.68 0.07 -0.35 -0.18 -4.36 -1.26 -5.06 121.20 108.38 2kw4 s ILE 72 Ca 0.02 -0.27 -0.23 0.00 -0.26 0.00 0.00 60.65 59.91 2kw4 s ILE 72 Cb 0.00 -0.11 0.01 0.00 1.25 0.00 0.00 42.46 43.60 2kw4 s ILE 72 CO 0.01 -0.12 0.79 -0.60 0.24 0.00 0.00 174.94 175.26 2kw4 s ARG 73 N -0.40 3.80 0.00 0.37 3.52 -1.26 -4.59 118.95 120.38 2kw4 s ARG 73 Ca -0.04 0.37 0.01 0.00 -0.13 0.00 0.00 55.73 55.94 2kw4 s ARG 73 Cb -0.03 -3.79 0.01 0.00 -1.56 0.00 0.00 34.95 29.58 2kw4 s ARG 73 CO -0.00 -0.82 0.70 0.44 -0.81 0.00 0.00 175.30 174.81 2kw4 n ILE 74 N 5.75 0.00 -2.20 4.11 -5.35 -1.26 -3.82 119.36 116.59 2kw4 n ILE 74 Ca 0.03 -0.02 -0.42 0.00 -0.27 0.00 0.00 62.75 62.07 2kw4 n ILE 74 Cb 0.48 0.21 -0.03 0.00 -1.74 0.00 0.00 39.64 38.57 2kw4 n ILE 74 CO 0.00 0.00 0.00 -1.48 -1.76 0.00 0.00 176.55 173.31 2kw4 s LEU 75 N 0.00 3.49 -2.06 7.28 2.34 -1.26 -2.95 118.68 125.52 2kw4 s LEU 75 Ca 0.01 0.85 0.00 0.00 0.06 0.00 0.00 54.13 55.05 2kw4 s LEU 75 Cb 0.01 -3.34 0.00 0.00 -0.56 0.00 0.00 46.19 42.30 2kw4 s LEU 75 CO -0.00 -1.68 0.00 1.41 -1.06 0.00 0.00 176.35 175.01 2kw4 n HIS 76 N 9.91 0.00 -1.70 3.48 -0.00 -1.26 -4.92 115.22 120.72 2kw4 n HIS 76 Ca 0.19 0.00 -0.38 0.00 -0.00 0.00 0.00 57.72 57.52 2kw4 n HIS 76 Cb 0.48 -3.31 0.05 0.00 -0.00 0.00 0.00 29.99 27.20 2kw4 n HIS 76 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 2kw4 n ASP 77 N -1.22 2.01 -2.26 0.41 5.75 -1.15 -4.89 116.55 115.21 2kw4 n ASP 77 Ca -0.19 0.92 -0.25 0.00 -0.01 0.00 0.00 54.79 55.26 2kw4 n ASP 77 Cb 0.65 -1.51 0.01 0.00 -1.03 0.00 0.00 41.12 39.24 2kw4 n ASP 77 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 2kw4 n TYR 78 N -1.29 1.92 -2.17 2.11 4.01 -1.26 -4.21 117.16 116.28 2kw4 n TYR 78 Ca 0.12 -2.14 -0.05 0.00 -0.16 0.00 0.00 57.90 55.66 2kw4 n TYR 78 Cb 0.45 -1.20 0.03 0.00 -0.31 0.00 0.00 39.34 38.31 2kw4 n TYR 78 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2kw4 n ALA 79 N 0.29 -0.01 -0.20 -0.72 0.00 -1.26 -4.84 120.51 113.76 2kw4 n ALA 79 Ca 0.44 -0.44 0.20 0.00 0.00 0.00 0.00 53.44 53.64 2kw4 n ALA 79 Cb 0.55 0.06 0.56 0.00 0.00 0.00 0.00 19.45 20.62 2kw4 n ALA 79 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2kw4 h GLY 80 N -0.17 0.64 1.86 0.00 0.00 -0.81 0.18 103.07 104.77 2kw4 h GLY 80 Ca -0.08 -0.14 -0.11 0.00 0.00 0.00 0.00 47.33 47.00 2kw4 h GLY 80 CO 0.08 0.01 -0.45 -2.22 0.00 0.00 0.00 176.54 173.96 2kw4 h ILE 81 N 0.31 1.33 -0.57 2.60 5.03 -1.91 0.35 117.51 124.65 2kw4 h ILE 81 Ca 0.43 -1.59 -0.03 0.00 -0.12 0.00 0.00 64.86 63.56 2kw4 h ILE 81 Cb 1.19 1.77 -0.03 0.00 -3.03 0.00 0.00 36.82 36.72 2kw4 h ILE 81 CO -0.13 0.47 0.25 0.00 -0.68 0.00 0.00 178.15 178.06 2kw4 h ALA 82 N 1.41 1.36 0.00 1.87 0.00 -0.80 0.25 119.26 123.36 2kw4 h ALA 82 Ca 0.01 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.64 2kw4 h ALA 82 Cb 0.84 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 2kw4 h ALA 82 CO 0.07 0.49 -1.81 0.34 0.00 0.00 0.00 179.25 178.34 2kw4 n PHE 83 N -4.34 0.41 0.11 0.00 -0.00 -1.11 -4.00 117.46 108.52 2kw4 n PHE 83 Ca 0.05 0.13 -0.01 0.00 -0.00 0.00 0.00 57.45 57.62 2kw4 n PHE 83 Cb 0.15 -0.85 0.01 0.00 -0.00 0.00 0.00 39.48 38.79 2kw4 n PHE 83 CO 0.00 0.00 0.00 2.35 -0.00 0.00 0.00 176.76 179.11 2kw4 h TRP 84 N 0.00 0.00 0.00 -5.13 7.01 -0.09 -3.12 115.95 114.62 2kw4 h TRP 84 Ca -0.19 0.00 0.00 0.00 2.11 0.00 0.00 58.89 60.81 2kw4 h TRP 84 Cb 1.49 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 28.55 2kw4 h TRP 84 CO 0.00 0.69 -0.10 0.00 -2.79 0.00 0.00 178.44 176.24 2kw4 n ALA 85 N -2.29 2.54 -0.15 2.65 0.00 0.88 -3.68 120.51 120.45 2kw4 n ALA 85 Ca 0.01 -0.13 -0.11 0.00 0.00 0.00 0.00 53.44 53.20 2kw4 n ALA 85 Cb 0.78 -1.40 -0.01 0.00 0.00 0.00 0.00 19.45 18.82 2kw4 n ALA 85 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 2kw4 h THR 86 N 0.00 1.27 -0.45 0.00 1.35 -1.67 -3.35 112.91 110.06 2kw4 h THR 86 Ca 0.00 -1.29 -0.68 0.00 -0.55 0.00 0.00 66.41 63.90 2kw4 h THR 86 Cb 0.55 1.19 -0.06 0.00 -1.73 0.00 0.00 68.15 68.10 2kw4 h THR 86 CO 0.00 0.44 2.55 0.61 -0.25 0.00 0.00 175.52 178.86 2kw4 n GLY 87 N -0.14 3.27 0.45 5.82 0.00 -1.24 -4.75 105.19 108.60 2kw4 n GLY 87 Ca -0.01 -1.48 0.27 0.00 0.00 0.00 0.00 46.02 44.81 2kw4 n GLY 87 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kw4 h GLU 88 N 7.03 0.02 -6.18 1.61 5.08 -1.80 -3.36 114.58 116.99 2kw4 h GLU 88 Ca 0.49 -0.00 -0.57 0.00 -1.00 0.00 0.00 59.36 58.28 2kw4 h GLU 88 Cb 0.77 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.97 2kw4 h GLU 88 CO 1.65 0.02 0.89 -1.58 -1.00 0.00 0.00 179.01 178.98 2kw4 s TRP 89 N -5.01 2.96 -0.34 4.33 0.52 -1.26 -4.48 118.94 115.66 2kw4 s TRP 89 Ca -0.05 1.11 -0.27 0.00 0.02 0.00 0.00 56.10 56.90 2kw4 s TRP 89 Cb 0.21 -3.53 -0.06 0.00 -1.15 0.00 0.00 33.47 28.95 2kw4 s TRP 89 CO 0.77 -1.35 2.29 -1.59 0.02 0.00 0.00 176.95 177.09 2kw4 s LYS 90 N 3.55 2.68 -0.08 4.98 0.00 -1.16 -4.31 119.74 125.40 2kw4 s LYS 90 Ca 0.52 1.74 -0.26 0.00 0.00 0.00 0.00 55.97 57.96 2kw4 s LYS 90 Cb -0.19 -4.46 -0.24 0.00 0.00 0.00 0.00 37.83 32.94 2kw4 s LYS 90 CO 0.14 -2.62 0.95 0.00 0.00 0.00 0.00 175.35 173.83 2kw4 h ALA 91 N 16.99 0.01 0.02 0.59 0.00 -1.73 -3.34 119.26 131.80 2kw4 h ALA 91 Ca -0.34 -0.45 -0.24 0.00 0.00 0.00 0.00 54.91 53.88 2kw4 h ALA 91 Cb 1.25 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 19.02 2kw4 h ALA 91 CO 1.05 0.00 -1.20 0.87 0.00 0.00 0.00 179.25 179.97 2kw4 h LYS 92 N -0.70 0.05 -4.15 0.00 1.79 -1.87 -3.48 116.57 108.20 2kw4 h LYS 92 Ca -0.02 -0.08 -0.34 0.00 -2.18 0.00 0.00 60.65 58.03 2kw4 h LYS 92 Cb 0.94 0.03 0.07 0.00 -1.58 0.00 0.00 32.23 31.69 2kw4 h LYS 92 CO 0.02 0.94 -0.53 0.09 -1.08 0.00 0.00 179.45 178.90 2kw4 n ASN 93 N -3.32 -5.50 0.00 0.86 3.02 -1.26 -4.96 115.26 104.09 2kw4 n ASN 93 Ca -0.05 -0.30 0.00 0.00 -0.03 0.00 0.00 54.58 54.20 2kw4 n ASN 93 Cb 0.98 -4.28 0.00 0.00 -0.61 0.00 0.00 39.78 35.87 2kw4 n ASN 93 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 2kw4 n GLU 94 N -3.72 0.00 0.00 3.52 2.13 -1.26 -4.99 120.64 116.32 2kw4 n GLU 94 Ca -0.07 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.75 2kw4 n GLU 94 Cb 0.59 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.30 2kw4 n GLU 94 CO 0.00 0.00 0.00 1.19 -0.41 0.00 0.00 177.13 177.91 2kw4 n PHE 95 N -0.04 0.00 -0.17 4.31 3.72 -1.26 -4.19 117.46 119.82 2kw4 n PHE 95 Ca 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 57.45 57.38 2kw4 n PHE 95 Cb 0.00 0.00 0.08 0.00 -0.94 0.00 0.00 39.48 38.62 2kw4 n PHE 95 CO 0.00 0.00 0.00 1.79 -0.05 0.00 0.00 176.76 178.50 2kw4 h THR 96 N 0.00 0.75 -0.68 4.37 1.35 -1.96 -1.45 112.91 115.29 2kw4 h THR 96 Ca 0.00 -0.10 0.10 0.00 -0.55 0.00 0.00 66.41 65.86 2kw4 h THR 96 Cb 0.00 0.42 -0.08 0.00 -1.73 0.00 0.00 68.15 66.77 2kw4 h THR 96 CO 0.00 0.05 0.29 1.56 -0.25 0.00 0.00 175.52 177.18 2kw4 h GLN 97 N 0.30 0.48 -0.72 4.72 4.20 -1.60 -1.38 115.11 121.11 2kw4 h GLN 97 Ca 0.27 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.93 2kw4 h GLN 97 Cb 0.34 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.98 2kw4 h GLN 97 CO -0.31 0.32 0.39 0.00 -0.67 0.00 0.00 178.83 178.56 2kw4 h ALA 98 N 1.44 0.92 -0.80 3.87 0.00 -1.58 -2.27 119.26 120.85 2kw4 h ALA 98 Ca 0.34 -0.12 0.16 0.00 0.00 0.00 0.00 54.91 55.30 2kw4 h ALA 98 Cb 0.41 -0.29 -0.05 0.00 0.00 0.00 0.00 17.79 17.86 2kw4 h ALA 98 CO -0.30 0.44 0.53 1.88 0.00 0.00 0.00 179.25 181.80 2kw4 h TYR 99 N 0.99 0.51 0.00 0.00 0.05 -0.47 0.29 116.97 118.34 2kw4 h TYR 99 Ca 0.25 0.01 -0.09 0.00 0.05 0.00 0.00 58.73 58.96 2kw4 h TYR 99 Cb 0.05 -0.16 -0.01 0.00 1.01 0.00 0.00 36.73 37.62 2kw4 h TYR 99 CO -0.00 0.18 -0.42 0.00 -1.05 0.00 0.00 178.16 176.87 2kw4 h ALA 100 N 1.63 1.02 -0.04 3.88 0.00 -1.15 -3.19 119.26 121.43 2kw4 h ALA 100 Ca 0.40 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.82 2kw4 h ALA 100 Cb 0.93 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.66 2kw4 h ALA 100 CO -0.13 0.52 -0.42 0.87 0.00 0.00 0.00 179.25 180.09 2kw4 h LYS 101 N 0.00 0.35 -0.15 0.00 1.79 -0.35 -3.14 116.57 115.08 2kw4 h LYS 101 Ca -0.00 -0.33 0.04 0.00 -2.18 0.00 0.00 60.65 58.18 2kw4 h LYS 101 Cb 0.90 0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 31.63 2kw4 h LYS 101 CO 0.05 0.99 0.29 -0.07 -1.08 0.00 0.00 179.45 179.63 2kw4 h LEU 102 N -0.17 0.00 0.06 2.94 3.38 -1.34 -2.81 115.31 117.36 2kw4 h LEU 102 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kw4 h LEU 102 Cb 1.11 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 2kw4 h LEU 102 CO 0.08 0.00 -0.17 -0.03 0.09 0.00 0.00 178.44 178.41 2kw4 h MET 103 N 0.00 -0.26 -0.50 1.13 4.05 -1.56 -1.65 114.93 116.14 2kw4 h MET 103 Ca 0.07 0.02 0.13 0.00 -0.28 0.00 0.00 59.70 59.64 2kw4 h MET 103 Cb 0.65 0.06 -0.02 0.00 -0.80 0.00 0.00 31.60 31.48 2kw4 h MET 103 CO -0.00 -0.17 0.35 -0.97 0.23 0.00 0.00 176.91 176.35 2kw4 h ASN 104 N -0.27 0.06 -0.69 1.39 -1.24 -1.68 0.31 115.58 113.45 2kw4 h ASN 104 Ca -0.01 0.00 0.14 0.00 0.71 0.00 0.00 56.30 57.15 2kw4 h ASN 104 Cb 0.26 -0.01 -0.10 0.00 0.73 0.00 0.00 38.32 39.20 2kw4 h ASN 104 CO -0.08 0.03 0.16 -0.61 -1.29 0.00 0.00 177.43 175.64 2kw4 h GLN 105 N 0.06 0.26 -0.34 6.67 -0.00 -1.28 -2.94 115.11 117.53 2kw4 h GLN 105 Ca 0.24 -0.02 -0.26 0.00 -0.00 0.00 0.00 58.65 58.61 2kw4 h GLN 105 Cb 0.86 -0.06 -0.33 0.00 0.00 0.00 0.00 27.48 27.95 2kw4 h GLN 105 CO -0.02 0.17 -0.91 2.48 0.00 0.00 0.00 178.83 180.55 2kw4 n TYR 106 N -5.15 1.14 -2.87 3.99 0.18 -0.65 -5.07 117.16 108.73 2kw4 n TYR 106 Ca 0.12 -1.67 -0.41 0.00 1.88 0.00 0.00 57.90 57.82 2kw4 n TYR 106 Cb 0.41 -0.24 -0.04 0.00 -0.38 0.00 0.00 39.34 39.09 2kw4 n TYR 106 CO 0.00 0.00 0.00 0.50 -2.08 0.00 0.00 176.86 175.28 2kw4 s ARG 107 N -2.79 4.45 0.00 -3.48 3.00 0.10 -4.41 118.95 115.82 2kw4 s ARG 107 Ca 0.37 1.13 0.00 0.00 -1.00 0.00 0.00 55.73 56.23 2kw4 s ARG 107 Cb 0.37 -3.48 0.00 0.00 0.00 0.00 0.00 34.95 31.84 2kw4 s ARG 107 CO -0.05 -0.08 0.00 0.41 0.00 0.00 0.00 175.30 175.58 2kw4 n GLY 108 N 3.10 0.16 0.08 8.12 0.00 -1.26 -4.97 105.19 110.43 2kw4 n GLY 108 Ca 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 2kw4 n GLY 108 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 2kw4 n ILE 109 N 0.00 1.09 -4.10 -0.61 -0.00 -1.26 -5.03 119.36 109.45 2kw4 n ILE 109 Ca 0.00 -0.58 -0.28 0.00 -0.00 0.00 0.00 62.75 61.90 2kw4 n ILE 109 Cb 0.00 -0.81 -0.03 0.00 -0.00 0.00 0.00 39.64 38.80 2kw4 n ILE 109 CO 0.00 0.00 0.00 -0.72 -0.00 0.00 0.00 176.55 175.83 2kw4 s TYR 110 N -2.38 1.80 -0.06 4.28 1.13 -1.26 -4.32 117.35 116.53 2kw4 s TYR 110 Ca -0.14 -0.83 -0.03 0.00 -1.41 0.00 0.00 57.07 54.65 2kw4 s TYR 110 Cb 0.05 -1.86 0.04 0.00 -1.10 0.00 0.00 41.96 39.10 2kw4 s TYR 110 CO 0.57 -0.24 0.14 -1.54 -2.51 0.00 0.00 175.55 171.97 2kw4 s SER 111 N -4.15 -0.01 0.25 -0.18 1.04 -1.26 -5.02 113.70 104.37 2kw4 s SER 111 Ca 0.28 0.28 -0.00 0.00 0.48 0.00 0.00 55.95 56.99 2kw4 s SER 111 Cb -0.01 0.17 -0.03 0.00 0.10 0.00 0.00 66.02 66.25 2kw4 s SER 111 CO 0.17 -0.16 0.23 -0.36 0.98 0.00 0.00 173.24 174.11 2kw4 s PHE 112 N 1.27 1.22 0.17 5.02 0.08 -1.26 -4.08 117.98 120.41 2kw4 s PHE 112 Ca -0.08 -1.38 -0.08 0.00 0.12 0.00 0.00 56.93 55.51 2kw4 s PHE 112 Cb -0.12 -0.48 -0.06 0.00 -0.57 0.00 0.00 43.02 41.79 2kw4 s PHE 112 CO -0.06 -0.78 0.46 -2.00 -0.10 0.00 0.00 175.22 172.75 2kw4 s GLU 113 N -3.86 3.74 -0.64 0.44 2.12 -1.26 -4.97 118.70 114.27 2kw4 s GLU 113 Ca 0.37 0.14 -0.29 0.00 0.36 0.00 0.00 54.97 55.55 2kw4 s GLU 113 Cb 0.04 -2.79 -0.13 0.00 0.26 0.00 0.00 34.13 31.51 2kw4 s GLU 113 CO 0.16 0.42 2.48 1.63 -0.54 0.00 0.00 175.26 179.41 2kw4 n LYS 114 N 0.17 0.69 -4.12 4.30 5.02 -1.26 -4.91 118.16 118.05 2kw4 n LYS 114 Ca -0.02 0.05 -0.30 0.00 -2.02 0.00 0.00 58.31 56.02 2kw4 n LYS 114 Cb 0.52 -2.60 -0.08 0.00 -0.02 0.00 0.00 35.03 32.85 2kw4 n LYS 114 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2kw4 s VAL 115 N 10.25 4.07 0.00 -0.18 0.11 -1.26 -4.88 120.40 128.51 2kw4 s VAL 115 Ca 1.13 -1.01 0.00 0.00 -2.93 0.00 0.00 61.98 59.18 2kw4 s VAL 115 Cb -0.67 -2.95 0.00 0.00 -1.53 0.00 0.00 36.38 31.22 2kw4 s VAL 115 CO 0.38 0.09 0.00 0.29 -3.33 0.00 0.00 175.10 172.53 2kw4 n LYS 116 N 0.46 0.00 -3.65 1.54 4.76 -1.26 -4.65 118.16 115.37 2kw4 n LYS 116 Ca -0.10 0.00 -0.02 0.00 -2.87 0.00 0.00 58.31 55.31 2kw4 n LYS 116 Cb 0.52 0.00 -0.07 0.00 -1.84 0.00 0.00 35.03 33.64 2kw4 n LYS 116 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2kw4 s ALA 117 N -2.00 -2.30 0.00 7.82 0.00 -1.26 -2.18 121.76 121.83 2kw4 s ALA 117 Ca 0.00 1.84 0.00 0.00 0.00 0.00 0.00 51.96 53.80 2kw4 s ALA 117 Cb 0.00 -1.77 0.00 0.00 0.00 0.00 0.00 23.12 21.35 2kw4 s ALA 117 CO 0.00 -0.20 0.00 1.58 0.00 0.00 0.00 175.76 177.14 2kw4 n HIS 118 N 2.29 0.00 -1.44 0.00 -0.00 -1.26 -2.98 115.22 111.83 2kw4 n HIS 118 Ca -0.13 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.05 2kw4 n HIS 118 Cb 0.57 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.44 2kw4 n HIS 118 CO 0.00 0.00 0.00 -1.13 0.46 0.00 0.00 176.34 175.67 2kw4 n SER 119 N -0.79 0.00 -3.58 0.26 3.41 -1.26 -4.21 113.62 107.44 2kw4 n SER 119 Ca 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 58.87 58.55 2kw4 n SER 119 Cb 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 63.92 2kw4 n SER 119 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2kw4 s GLY 120 N 0.00 -0.27 0.00 5.00 0.00 -1.26 -4.46 107.32 106.33 2kw4 s GLY 120 Ca 0.00 1.73 0.00 0.00 0.00 0.00 0.00 44.72 46.45 2kw4 s GLY 120 CO 0.00 0.65 0.00 1.16 0.00 0.00 0.00 173.10 174.91 2kw4 n ASN 121 N 0.09 0.00 -0.00 1.64 0.23 -1.26 -4.98 115.26 110.98 2kw4 n ASN 121 Ca -0.03 0.00 0.07 0.00 -0.53 0.00 0.00 54.58 54.09 2kw4 n ASN 121 Cb 0.59 0.09 -0.10 0.00 -2.08 0.00 0.00 39.78 38.27 2kw4 n ASN 121 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 2kw4 n GLU 122 N -1.40 0.91 -0.31 -3.83 -0.00 -1.26 -4.50 120.64 110.26 2kw4 n GLU 122 Ca 0.00 -0.10 0.19 0.00 -0.00 0.00 0.00 57.16 57.25 2kw4 n GLU 122 Cb 0.00 -1.30 0.46 0.00 -0.00 0.00 0.00 31.44 30.60 2kw4 n GLU 122 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.13 177.87 2kw4 h PHE 123 N 0.00 0.74 0.03 -1.84 0.04 -1.92 -0.05 116.94 113.94 2kw4 h PHE 123 Ca 0.00 0.02 -0.24 0.00 2.80 0.00 0.00 57.97 60.55 2kw4 h PHE 123 Cb 0.58 -0.22 0.02 0.00 2.20 0.00 0.00 35.95 38.53 2kw4 h PHE 123 CO 0.00 0.13 -0.97 -0.91 -0.60 0.00 0.00 178.31 175.97 2kw4 h ASN 124 N 0.50 0.81 -0.39 2.17 4.21 -1.83 0.19 115.58 121.25 2kw4 h ASN 124 Ca 0.55 -0.77 0.11 0.00 1.21 0.00 0.00 56.30 57.41 2kw4 h ASN 124 Cb 1.23 -0.25 -0.02 0.00 -1.12 0.00 0.00 38.32 38.17 2kw4 h ASN 124 CO -0.29 1.47 0.50 0.44 -1.29 0.00 0.00 177.43 178.26 2kw4 h ASP 125 N 0.23 0.00 -0.94 5.81 3.32 -1.24 -0.02 116.42 123.59 2kw4 h ASP 125 Ca -0.13 0.00 0.20 0.00 0.02 0.00 0.00 57.03 57.12 2kw4 h ASP 125 Cb 1.64 0.00 -0.08 0.00 0.22 0.00 0.00 39.33 41.11 2kw4 h ASP 125 CO 0.19 0.00 0.61 0.22 -1.72 0.00 0.00 179.24 178.53 2kw4 h TYR 126 N 0.00 0.70 -0.13 4.55 5.03 -1.45 0.36 116.97 126.03 2kw4 h TYR 126 Ca 0.18 0.02 0.04 0.00 2.58 0.00 0.00 58.73 61.55 2kw4 h TYR 126 Cb 1.18 -0.21 -0.01 0.00 1.55 0.00 0.00 36.73 39.24 2kw4 h TYR 126 CO 0.00 0.18 0.21 -0.39 -1.32 0.00 0.00 178.16 176.84 2kw4 h VAL 127 N 0.53 0.29 0.30 1.81 -1.51 -1.22 -1.79 116.25 114.65 2kw4 h VAL 127 Ca 0.50 0.00 -0.01 0.00 -1.23 0.00 0.00 66.70 65.96 2kw4 h VAL 127 Cb 1.08 0.82 0.00 0.00 -2.13 0.00 0.00 31.29 31.06 2kw4 h VAL 127 CO -0.23 0.00 -0.14 0.44 -1.23 0.00 0.00 177.57 176.41 2kw4 h ASP 128 N 0.00 -0.34 0.34 4.19 3.32 -0.47 0.27 116.42 123.73 2kw4 h ASP 128 Ca 0.06 -0.06 -0.14 0.00 0.02 0.00 0.00 57.03 56.91 2kw4 h ASP 128 Cb 0.47 0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.09 2kw4 h ASP 128 CO -0.00 -0.15 -0.58 -0.03 -1.72 0.00 0.00 179.24 176.76 2kw4 h MET 129 N -0.50 0.25 -0.02 3.56 4.05 -1.50 -2.79 114.93 117.98 2kw4 h MET 129 Ca -0.04 -0.16 -0.00 0.00 -0.28 0.00 0.00 59.70 59.21 2kw4 h MET 129 Cb 0.37 0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 31.19 2kw4 h MET 129 CO 0.07 0.76 -0.00 -0.22 0.23 0.00 0.00 176.91 177.74 2kw4 h LYS 130 N 0.19 0.04 -0.42 0.39 3.11 -1.23 -3.06 116.57 115.59 2kw4 h LYS 130 Ca -0.00 -0.01 0.02 0.00 -2.81 0.00 0.00 60.65 57.84 2kw4 h LYS 130 Cb 1.07 -0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 32.28 2kw4 h LYS 130 CO 0.09 0.39 0.28 0.00 -2.81 0.00 0.00 179.45 177.40 2kw4 h ALA 131 N 0.64 1.77 -0.89 5.00 0.00 -0.48 -1.75 119.26 123.55 2kw4 h ALA 131 Ca 0.00 -0.02 0.21 0.00 0.00 0.00 0.00 54.91 55.10 2kw4 h ALA 131 Cb 0.38 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.96 2kw4 h ALA 131 CO 0.00 0.20 0.59 0.87 0.00 0.00 0.00 179.25 180.91 2kw4 h LYS 132 N 0.51 0.34 -0.89 0.00 1.57 -1.38 0.59 116.57 117.32 2kw4 h LYS 132 Ca 0.16 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.94 2kw4 h LYS 132 Cb 0.03 -0.08 -0.05 0.00 0.08 0.00 0.00 32.23 32.21 2kw4 h LYS 132 CO -0.04 0.23 0.58 0.77 -0.57 0.00 0.00 179.45 180.42 2kw4 h SER 133 N 0.35 0.98 -0.78 0.86 0.02 -1.38 -2.06 113.55 111.54 2kw4 h SER 133 Ca 0.46 -0.02 0.08 0.00 -0.84 0.00 0.00 61.79 61.47 2kw4 h SER 133 Cb 1.21 -0.23 -0.07 0.00 0.14 0.00 0.00 62.40 63.45 2kw4 h SER 133 CO -0.15 0.69 0.44 0.00 -1.14 0.00 0.00 176.83 176.67 2kw4 h ALA 134 N 1.35 1.09 0.00 3.77 0.00 -1.00 -0.06 119.26 124.41 2kw4 h ALA 134 Ca 0.34 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.23 2kw4 h ALA 134 Cb -0.07 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2kw4 h ALA 134 CO -0.09 0.08 -0.24 -0.07 0.00 0.00 0.00 179.25 178.92 2kw4 h LEU 135 N 0.76 0.00 -1.09 0.00 3.38 -1.41 -3.47 115.31 113.48 2kw4 h LEU 135 Ca 0.37 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.34 2kw4 h LEU 135 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 2kw4 h LEU 135 CO -0.23 0.24 0.00 0.61 0.09 0.00 0.00 178.44 179.15 2kw4 n GLY 136 N 0.14 0.87 3.77 0.83 0.00 -0.04 -5.04 105.19 105.73 2kw4 n GLY 136 Ca 0.00 -0.60 -0.35 0.00 0.00 0.00 0.00 46.02 45.07 2kw4 n GLY 136 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kw4 s ILE 137 N -2.91 3.03 0.35 -0.61 -1.09 -1.17 -5.06 121.20 113.74 2kw4 s ILE 137 Ca 0.00 0.61 0.01 0.00 -2.23 0.00 0.00 60.65 59.04 2kw4 s ILE 137 Cb 0.00 -3.20 0.01 0.00 -1.58 0.00 0.00 42.46 37.69 2kw4 s ILE 137 CO 0.00 -0.18 0.12 -2.11 -1.23 0.00 0.00 174.94 171.54 2kw4 n ARG 138 N -1.63 1.08 -2.78 2.79 0.00 -1.26 -4.93 116.66 109.93 2kw4 n ARG 138 Ca 0.12 -2.37 -0.07 0.00 -0.00 0.00 0.00 57.85 55.53 2kw4 n ARG 138 Cb 0.51 0.47 0.01 0.00 -0.00 0.00 0.00 32.46 33.45 2kw4 n ARG 138 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 2kw4 n ASP 139 N -1.51 -7.54 -4.82 2.89 8.00 -1.26 -5.05 116.55 107.26 2kw4 n ASP 139 Ca -0.08 0.43 -0.26 0.00 0.71 0.00 0.00 54.79 55.59 2kw4 n ASP 139 Cb 0.42 -5.10 -0.05 0.00 -0.02 0.00 0.00 41.12 36.38 2kw4 n ASP 139 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 2kw4 s LEU 140 N -2.67 2.93 0.00 0.64 0.20 -1.26 -5.16 118.68 113.36 2kw4 s LEU 140 Ca 0.20 -1.15 0.01 0.00 0.69 0.00 0.00 54.13 53.88 2kw4 s LEU 140 Cb -0.06 -1.36 -0.00 0.00 -0.43 0.00 0.00 46.19 44.34 2kw4 s LEU 140 CO 0.71 -0.78 0.06 1.21 -0.29 0.00 0.00 176.35 177.26 2kw4 n GLU 141 N -1.46 0.08 -4.38 1.98 2.13 -1.26 -5.18 120.64 112.55 2kw4 n GLU 141 Ca -0.03 -0.52 -0.25 0.00 0.66 0.00 0.00 57.16 57.02 2kw4 n GLU 141 Cb 0.64 0.45 -0.10 0.00 0.27 0.00 0.00 31.44 32.70 2kw4 n GLU 141 CO 0.00 0.00 0.00 -3.38 -0.41 0.00 0.00 177.13 173.34 2kw4 s HIS 142 N -2.93 2.44 -0.27 4.31 -3.43 -1.26 -5.14 115.29 109.02 2kw4 s HIS 142 Ca 0.06 -0.29 -0.38 0.00 -0.80 0.00 0.00 55.06 53.65 2kw4 s HIS 142 Cb 0.00 -1.14 0.16 0.00 -1.43 0.00 0.00 32.58 30.17 2kw4 s HIS 142 CO 0.04 0.59 1.35 -1.58 -2.00 0.00 0.00 174.74 173.14 2kw4 s HIS 143 N -2.04 -0.04 -0.04 0.38 2.46 -1.26 -5.19 115.29 109.56 2kw4 s HIS 143 Ca 0.26 0.02 -0.31 0.00 0.47 0.00 0.00 55.06 55.51 2kw4 s HIS 143 Cb -0.07 0.50 0.12 0.00 -0.13 0.00 0.00 32.58 33.01 2kw4 s HIS 143 CO 0.14 -0.06 1.34 -3.38 -2.47 0.00 0.00 174.74 170.31 2kw4 s HIS 144 N -2.08 -0.02 0.06 3.88 -3.43 -1.26 -5.10 115.29 107.34 2kw4 s HIS 144 Ca 0.11 -0.06 0.00 0.00 -0.80 0.00 0.00 55.06 54.31 2kw4 s HIS 144 Cb -0.01 0.53 0.00 0.00 -1.43 0.00 0.00 32.58 31.67 2kw4 s HIS 144 CO -0.03 -0.19 0.00 1.58 -2.00 0.00 0.00 174.74 174.10 2kw4 n HIS 145 N -0.59 -1.99 0.00 0.38 -0.00 -1.26 -5.07 115.22 106.69 2kw4 n HIS 145 Ca -0.06 0.21 0.00 0.00 0.46 0.00 0.00 57.72 58.33 2kw4 n HIS 145 Cb 0.62 0.81 0.00 0.00 -0.12 0.00 0.00 29.99 31.30 2kw4 n HIS 145 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2kw4 n HIS 146 N -2.53 0.00 -0.42 1.57 8.25 -1.26 -5.42 115.22 115.41 2kw4 n HIS 146 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2kw4 n HIS 146 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 2kw4 n HIS 146 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56