#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kw4 s ASP 2 N 0.00 0.70 0.03 7.83 1.11 -1.26 -4.85 116.67 120.22 2kw4 s ASP 2 Ca 0.00 -1.41 0.00 0.00 0.18 0.00 0.00 52.55 51.32 2kw4 s ASP 2 Cb 0.00 0.73 -0.00 0.00 1.07 0.00 0.00 42.92 44.72 2kw4 s ASP 2 CO 0.00 -1.43 0.03 -0.90 1.18 0.00 0.00 175.17 174.05 2kw4 n ASP 3 N -1.47 -0.08 -0.58 0.27 5.75 -1.26 -1.61 116.55 117.57 2kw4 n ASP 3 Ca -0.02 -1.18 0.07 0.00 -0.01 0.00 0.00 54.79 53.65 2kw4 n ASP 3 Cb 0.61 0.16 0.20 0.00 -1.03 0.00 0.00 41.12 41.06 2kw4 n ASP 3 CO 0.00 0.00 0.00 -2.11 -0.11 0.00 0.00 177.20 174.98 2kw4 n ARG 4 N -0.05 1.90 -1.88 0.11 1.85 -1.26 -4.69 116.66 112.63 2kw4 n ARG 4 Ca 0.00 -2.87 -0.37 0.00 -1.00 0.00 0.00 57.85 53.62 2kw4 n ARG 4 Cb 0.05 -1.67 0.05 0.00 -1.05 0.00 0.00 32.46 29.83 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 -2.98 2.33 -0.12 8.89 -4.23 -1.26 -4.97 115.64 113.29 2kw4 s THR 5 Ca 0.38 0.21 -0.19 0.00 -1.18 0.00 0.00 61.69 60.91 2kw4 s THR 5 Cb 0.33 -3.08 -0.17 0.00 1.34 0.00 0.00 72.50 70.92 2kw4 s THR 5 CO 0.03 -0.04 0.54 -0.33 -0.54 0.00 0.00 174.62 174.28 2kw4 h GLU 6 N 0.78 -0.02 0.00 3.99 4.39 -1.89 -3.50 114.58 118.33 2kw4 h GLU 6 Ca -0.51 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.19 2kw4 h GLU 6 Cb 1.32 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.97 2kw4 h GLU 6 CO 0.54 0.59 0.00 0.98 -1.16 0.00 0.00 179.01 179.96 2kw4 n TYR 7 N -4.70 0.00 -2.10 4.33 9.36 -1.26 -5.04 117.16 117.75 2kw4 n TYR 7 Ca -0.07 0.00 -0.28 0.00 3.32 0.00 0.00 57.90 60.87 2kw4 n TYR 7 Cb 0.30 0.00 0.04 0.00 -0.63 0.00 0.00 39.34 39.05 2kw4 n TYR 7 CO 0.00 0.00 0.00 0.34 0.22 0.00 0.00 176.86 177.42 2kw4 s ASP 8 N -0.38 5.43 -0.01 2.98 -1.08 -1.26 -3.72 116.67 118.62 2kw4 s ASP 8 Ca 0.00 0.92 0.03 0.00 -0.52 0.00 0.00 52.55 52.98 2kw4 s ASP 8 Cb 0.00 -1.77 -0.03 0.00 -1.46 0.00 0.00 42.92 39.66 2kw4 s ASP 8 CO 0.00 -1.27 -0.08 -0.69 0.52 0.00 0.00 175.17 173.65 2kw4 s VAL 9 N -3.22 3.55 -1.20 1.11 1.01 -1.26 -4.70 120.40 115.69 2kw4 s VAL 9 Ca 0.57 -0.73 -0.21 0.00 0.00 0.00 0.00 61.98 61.60 2kw4 s VAL 9 Cb -0.11 -2.51 -0.05 0.00 0.00 0.00 0.00 36.38 33.71 2kw4 s VAL 9 CO 0.49 0.45 1.89 0.00 0.00 0.00 0.00 175.10 177.93 2kw4 n TYR 10 N 1.77 3.17 -4.71 5.22 9.36 -1.26 -4.84 117.16 125.86 2kw4 n TYR 10 Ca -0.16 -1.83 -0.31 0.00 3.32 0.00 0.00 57.90 58.92 2kw4 n TYR 10 Cb 0.53 -2.59 -0.08 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 9.06 0.98 -0.33 2.97 -4.23 -1.26 -3.81 115.64 119.03 2kw4 s THR 11 Ca 0.64 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 59.07 2kw4 s THR 11 Cb 0.01 -2.17 0.01 0.00 1.34 0.00 0.00 72.50 71.69 2kw4 s THR 11 CO 0.12 0.00 0.26 0.47 -0.54 0.00 0.00 174.62 174.93 2kw4 n ASP 12 N -1.30 -7.71 0.00 3.99 8.00 -1.23 -4.82 116.55 113.48 2kw4 n ASP 12 Ca -0.16 0.92 0.00 0.00 0.71 0.00 0.00 54.79 56.25 2kw4 n ASP 12 Cb 0.66 -4.76 0.00 0.00 -0.02 0.00 0.00 41.12 37.00 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 0.34 -0.38 3.64 0.44 0.00 -1.26 -4.57 105.19 103.40 2kw4 n GLY 13 Ca 0.04 0.42 -0.04 0.00 0.00 0.00 0.00 46.02 46.43 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 -0.13 -0.25 1.61 0.15 -1.26 -4.67 113.70 109.15 2kw4 s SER 14 Ca 0.00 0.24 -0.37 0.00 0.70 0.00 0.00 55.95 56.52 2kw4 s SER 14 Cb 0.00 0.24 0.16 0.00 -1.71 0.00 0.00 66.02 64.71 2kw4 s SER 14 CO 0.00 -0.05 1.38 -0.72 1.20 0.00 0.00 173.24 175.05 2kw4 s TYR 15 N -0.09 -0.02 -0.12 3.44 -0.85 -1.26 -1.84 117.35 116.60 2kw4 s TYR 15 Ca 0.07 0.01 -0.02 0.00 -0.52 0.00 0.00 57.07 56.60 2kw4 s TYR 15 Cb -0.04 0.50 0.04 0.00 0.38 0.00 0.00 41.96 42.84 2kw4 s TYR 15 CO -0.13 -0.03 0.02 0.54 -1.52 0.00 0.00 175.55 174.44 2kw4 s VAL 16 N -2.06 0.39 0.00 -3.49 0.11 -1.25 -4.93 120.40 109.17 2kw4 s VAL 16 Ca 0.12 -0.15 0.00 0.00 -2.93 0.00 0.00 61.98 59.02 2kw4 s VAL 16 Cb 0.00 -0.72 0.00 0.00 -1.53 0.00 0.00 36.38 34.13 2kw4 s VAL 16 CO -0.03 0.05 0.00 -3.20 -3.33 0.00 0.00 175.10 168.58 2kw4 n ASN 17 N 5.12 0.00 -0.59 3.54 2.85 -1.26 -2.15 115.26 122.77 2kw4 n ASN 17 Ca -0.08 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.38 2kw4 n ASN 17 Cb 0.49 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.49 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 0.82 3.13 8.20 0.00 -1.26 -5.14 105.19 110.93 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 0.78 -4.52 1.61 7.27 -0.91 -5.02 117.38 116.59 2kw4 n GLN 19 Ca -0.06 -2.73 -0.34 0.00 0.07 0.00 0.00 57.00 53.94 2kw4 n GLN 19 Cb 0.52 0.16 -0.12 0.00 2.41 0.00 0.00 30.24 33.21 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 -2.14 2.99 0.30 3.69 1.13 -1.26 -3.82 117.35 118.24 2kw4 s TYR 20 Ca 0.32 -0.16 0.03 0.00 -1.41 0.00 0.00 57.07 55.85 2kw4 s TYR 20 Cb -0.03 -1.84 -0.04 0.00 -1.10 0.00 0.00 41.96 38.95 2kw4 s TYR 20 CO 0.21 0.13 0.13 0.00 -2.51 0.00 0.00 175.55 173.51 2kw4 s ALA 21 N -0.19 2.02 -0.07 9.51 0.00 -0.77 -2.29 121.76 129.97 2kw4 s ALA 21 Ca 0.03 -1.76 -0.03 0.00 0.00 0.00 0.00 51.96 50.20 2kw4 s ALA 21 Cb -0.13 1.04 0.04 0.00 0.00 0.00 0.00 23.12 24.07 2kw4 s ALA 21 CO 0.03 -0.46 0.17 1.67 0.00 0.00 0.00 175.76 177.16 2kw4 s TRP 22 N -3.59 -0.20 -0.02 0.00 1.48 -0.58 -4.27 118.94 111.76 2kw4 s TRP 22 Ca 0.35 0.54 0.00 0.00 -1.06 0.00 0.00 56.10 55.94 2kw4 s TRP 22 Cb 0.06 -0.05 0.02 0.00 -1.16 0.00 0.00 33.47 32.33 2kw4 s TRP 22 CO 0.16 -0.18 -0.00 0.00 -4.06 0.00 0.00 176.95 172.87 2kw4 s ALA 23 N 1.15 0.26 0.02 2.67 0.00 -1.26 -2.89 121.76 121.70 2kw4 s ALA 23 Ca -0.09 0.11 0.02 0.00 0.00 0.00 0.00 51.96 52.00 2kw4 s ALA 23 Cb -0.11 -0.24 -0.01 0.00 0.00 0.00 0.00 23.12 22.76 2kw4 s ALA 23 CO -0.06 -0.04 -0.06 1.52 0.00 0.00 0.00 175.76 177.12 2kw4 s TYR 24 N 0.72 0.50 -0.09 0.00 -0.85 -1.25 -4.11 117.35 112.28 2kw4 s TYR 24 Ca -0.07 -0.29 -0.23 0.00 -0.52 0.00 0.00 57.07 55.97 2kw4 s TYR 24 Cb -0.10 -0.31 -0.04 0.00 0.38 0.00 0.00 41.96 41.89 2kw4 s TYR 24 CO -0.01 -0.05 0.67 0.00 -1.52 0.00 0.00 175.55 174.64 2kw4 s ALA 25 N -0.73 3.37 -0.13 9.51 0.00 -1.26 -4.85 121.76 127.68 2kw4 s ALA 25 Ca -0.04 0.06 0.02 0.00 0.00 0.00 0.00 51.96 52.00 2kw4 s ALA 25 Cb -0.06 -2.93 -0.00 0.00 0.00 0.00 0.00 23.12 20.13 2kw4 s ALA 25 CO 0.00 -0.14 -0.18 -0.06 0.00 0.00 0.00 175.76 175.38 2kw4 s PHE 26 N 0.90 2.70 -0.24 0.00 0.40 -1.26 -4.81 117.98 115.68 2kw4 s PHE 26 Ca 0.36 -0.97 -0.03 0.00 -0.60 0.00 0.00 56.93 55.69 2kw4 s PHE 26 Cb -0.17 -1.81 0.13 0.00 0.51 0.00 0.00 43.02 41.68 2kw4 s PHE 26 CO 0.16 -0.40 0.36 0.08 0.70 0.00 0.00 175.22 176.12 2kw4 s VAL 27 N 0.53 -0.57 0.02 -0.44 1.01 -1.26 -2.78 120.40 116.91 2kw4 s VAL 27 Ca -0.12 -0.10 0.08 0.00 0.00 0.00 0.00 61.98 61.85 2kw4 s VAL 27 Cb -0.16 -0.81 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 2kw4 s VAL 27 CO 0.04 -0.15 -0.24 -1.59 0.00 0.00 0.00 175.10 173.16 2kw4 s LYS 28 N 2.51 2.00 0.00 2.72 -2.85 -0.76 -4.38 119.74 118.98 2kw4 s LYS 28 Ca 0.12 -1.00 0.00 0.00 -1.00 0.00 0.00 55.97 54.09 2kw4 s LYS 28 Cb -0.15 -2.06 0.00 0.00 -2.06 0.00 0.00 37.83 33.55 2kw4 s LYS 28 CO -0.17 0.54 0.00 -3.47 0.10 0.00 0.00 175.35 172.36 2kw4 n ASP 29 N 1.99 -2.65 0.00 0.03 -0.08 -0.63 -2.71 116.55 112.49 2kw4 n ASP 29 Ca -0.17 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.11 2kw4 n ASP 29 Cb 0.52 -1.23 0.00 0.00 2.34 0.00 0.00 41.12 42.75 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 -1.83 0.89 3.33 0.27 0.00 -1.26 -4.87 105.19 101.72 2kw4 n GLY 30 Ca 0.00 -0.57 -0.09 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.27 1.09 -0.23 1.61 -2.85 -1.10 -4.89 119.74 111.10 2kw4 s LYS 31 Ca 0.00 -0.97 -0.29 0.00 -1.00 0.00 0.00 55.97 53.71 2kw4 s LYS 31 Cb 0.00 0.41 -0.03 0.00 -2.06 0.00 0.00 37.83 36.15 2kw4 s LYS 31 CO 0.00 -0.41 1.66 0.08 0.10 0.00 0.00 175.35 176.79 2kw4 s VAL 32 N -3.89 3.63 -0.20 1.79 1.01 -1.26 -1.83 120.40 119.65 2kw4 s VAL 32 Ca 0.10 0.70 -0.01 0.00 0.00 0.00 0.00 61.98 62.77 2kw4 s VAL 32 Cb 0.03 -3.66 -0.21 0.00 0.00 0.00 0.00 36.38 32.53 2kw4 s VAL 32 CO -0.06 -0.29 0.04 1.57 0.00 0.00 0.00 175.10 176.36 2kw4 n HIS 33 N 8.71 0.54 -4.47 5.22 -0.00 -1.12 -4.92 115.22 119.19 2kw4 n HIS 33 Ca 0.20 0.12 -0.24 0.00 0.46 0.00 0.00 57.72 58.25 2kw4 n HIS 33 Cb 0.45 -1.07 -0.07 0.00 -0.12 0.00 0.00 29.99 29.18 2kw4 n HIS 33 CO 0.00 0.00 0.00 0.66 0.46 0.00 0.00 176.34 177.46 2kw4 n TYR 34 N -3.34 0.07 -3.90 1.57 4.01 -1.23 -5.05 117.16 109.29 2kw4 n TYR 34 Ca -0.39 -2.54 0.01 0.00 -0.16 0.00 0.00 57.90 54.82 2kw4 n TYR 34 Cb 1.02 0.02 0.01 0.00 -0.31 0.00 0.00 39.34 40.08 2kw4 n TYR 34 CO 0.00 0.00 0.00 -1.91 -0.46 0.00 0.00 176.86 174.49 2kw4 n GLU 35 N -0.87 0.24 -1.23 -0.72 0.00 -1.26 -4.53 120.64 112.27 2kw4 n GLU 35 Ca -0.05 -0.72 0.15 0.00 0.00 0.00 0.00 57.16 56.55 2kw4 n GLU 35 Cb 0.59 1.09 -0.07 0.00 0.00 0.00 0.00 31.44 33.04 2kw4 n GLU 35 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 2kw4 n ASP 36 N -0.91 -6.99 -2.47 4.31 2.03 -1.26 -5.04 116.55 106.22 2kw4 n ASP 36 Ca 0.02 1.10 -0.10 0.00 0.52 0.00 0.00 54.79 56.33 2kw4 n ASP 36 Cb 0.42 -4.15 -0.03 0.00 -0.72 0.00 0.00 41.12 36.64 2kw4 n ASP 36 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kw4 n ALA 37 N -3.68 0.20 -3.10 -1.67 0.00 -1.26 -4.73 120.51 106.28 2kw4 n ALA 37 Ca -0.06 -0.78 -0.12 0.00 0.00 0.00 0.00 53.44 52.48 2kw4 n ALA 37 Cb 0.58 0.50 -0.06 0.00 0.00 0.00 0.00 19.45 20.48 2kw4 n ALA 37 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2kw4 s ASP 38 N -1.94 -0.27 0.45 0.00 1.01 -1.14 -5.06 116.67 109.73 2kw4 s ASP 38 Ca 0.06 -0.12 0.06 0.00 0.71 0.00 0.00 52.55 53.26 2kw4 s ASP 38 Cb 0.00 0.44 -0.02 0.00 1.01 0.00 0.00 42.92 44.35 2kw4 s ASP 38 CO 0.04 -0.74 0.25 0.68 0.21 0.00 0.00 175.17 175.61 2kw4 s VAL 39 N -2.99 2.10 0.00 -1.27 -7.23 -1.26 -1.53 120.40 108.23 2kw4 s VAL 39 Ca -0.02 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 58.53 2kw4 s VAL 39 Cb 0.00 -2.73 0.00 0.00 0.56 0.00 0.00 36.38 34.22 2kw4 s VAL 39 CO -0.06 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.34 2kw4 n GLY 40 N -1.41 4.88 0.95 2.32 0.00 -0.97 -4.96 105.19 106.00 2kw4 n GLY 40 Ca -0.02 -1.88 -0.00 0.00 0.00 0.00 0.00 46.02 44.12 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 0.02 -3.73 1.61 -0.00 -1.26 -4.89 118.16 109.90 2kw4 n LYS 41 Ca 0.00 -0.03 -0.30 0.00 -0.00 0.00 0.00 58.31 57.98 2kw4 n LYS 41 Cb 0.00 0.30 -0.04 0.00 -0.00 0.00 0.00 35.03 35.29 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 -0.03 6.42 -0.00 -5.58 0.01 -1.26 -5.00 114.94 109.49 2kw4 s ASN 42 Ca 0.00 0.45 -0.24 0.00 -0.71 0.00 0.00 52.86 52.36 2kw4 s ASN 42 Cb 0.01 -2.03 -0.19 0.00 0.41 0.00 0.00 41.25 39.45 2kw4 s ASN 42 CO -0.00 0.04 1.29 1.55 -1.51 0.00 0.00 177.10 178.46 2kw4 h PRO 43 N 2.53 0.10 -0.06 -0.60 0.13 -2.01 0.15 132.00 132.25 2kw4 h PRO 43 Ca -0.47 -0.05 0.02 0.00 -0.87 0.00 0.00 66.00 64.63 2kw4 h PRO 43 Cb 1.17 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kw4 h PRO 43 CO 0.71 0.56 0.07 0.00 -0.23 0.00 0.00 178.00 179.12 2kw4 h ALA 44 N 0.54 1.57 0.00 -0.56 0.00 -1.98 0.18 119.26 119.00 2kw4 h ALA 44 Ca 0.01 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 2kw4 h ALA 44 Cb 0.54 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 2kw4 h ALA 44 CO 0.01 -0.10 -0.59 0.00 0.00 0.00 0.00 179.25 178.57 2kw4 h ALA 45 N 1.91 0.06 -0.94 0.00 0.00 -1.95 -3.35 119.26 114.99 2kw4 h ALA 45 Ca 0.03 -0.60 0.09 0.00 0.00 0.00 0.00 54.91 54.43 2kw4 h ALA 45 Cb 0.17 0.47 -0.07 0.00 0.00 0.00 0.00 17.79 18.36 2kw4 h ALA 45 CO -0.00 0.46 0.60 0.00 0.00 0.00 0.00 179.25 180.31 2kw4 h ALA 46 N -0.83 1.56 -0.09 0.00 0.00 -0.83 0.34 119.26 119.40 2kw4 h ALA 46 Ca -0.08 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.85 2kw4 h ALA 46 Cb 0.65 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 2kw4 h ALA 46 CO -0.05 0.26 0.13 0.00 0.00 0.00 0.00 179.25 179.58 2kw4 h THR 47 N 0.97 0.39 -0.47 0.00 1.03 -0.84 0.25 112.91 114.25 2kw4 h THR 47 Ca 0.43 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.83 2kw4 h THR 47 Cb 0.36 0.89 0.00 0.00 -1.07 0.00 0.00 68.15 68.33 2kw4 h THR 47 CO -0.19 0.00 0.00 0.23 -0.01 0.00 0.00 175.52 175.55 2kw4 n MET 48 N -3.66 3.60 0.00 0.00 2.81 0.11 -4.96 117.12 115.02 2kw4 n MET 48 Ca -0.01 -2.32 0.00 0.00 -1.81 0.00 0.00 57.70 53.56 2kw4 n MET 48 Cb 0.23 -1.94 0.00 0.00 -0.71 0.00 0.00 33.22 30.80 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 0.64 0.00 -0.55 0.03 1.74 0.86 -1.80 116.66 117.57 2kw4 n ARG 49 Ca 0.21 0.00 -0.01 0.00 -0.77 0.00 0.00 57.85 57.27 2kw4 n ARG 49 Cb 0.86 0.00 -0.01 0.00 -1.02 0.00 0.00 32.46 32.29 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 2.31 -0.21 -0.03 0.55 0.23 -1.26 -4.19 115.26 112.66 2kw4 n ASN 50 Ca 0.00 -1.07 -0.13 0.00 -0.53 0.00 0.00 54.58 52.85 2kw4 n ASN 50 Cb 0.00 0.06 -0.11 0.00 -2.08 0.00 0.00 39.78 37.66 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 4.31 1.44 -0.73 3.53 2.07 -1.62 -3.25 116.25 122.00 2kw4 h VAL 51 Ca -0.12 -1.61 -0.05 0.00 0.82 0.00 0.00 66.70 65.74 2kw4 h VAL 51 Cb 0.96 2.49 -0.03 0.00 -1.52 0.00 0.00 31.29 33.19 2kw4 h VAL 51 CO -0.06 0.40 0.26 0.00 0.02 0.00 0.00 177.57 178.19 2kw4 h ALA 52 N 0.16 0.96 -0.22 1.67 0.00 -1.81 -2.36 119.26 117.65 2kw4 h ALA 52 Ca -0.00 -0.21 0.06 0.00 0.00 0.00 0.00 54.91 54.76 2kw4 h ALA 52 Cb 0.68 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 2kw4 h ALA 52 CO 0.01 0.61 0.30 0.78 0.00 0.00 0.00 179.25 180.94 2kw4 h GLY 53 N 1.07 0.00 0.33 0.00 0.00 -1.84 0.26 103.07 102.89 2kw4 h GLY 53 Ca 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.56 2kw4 h GLY 53 CO -0.01 0.00 -0.07 0.83 0.00 0.00 0.00 176.54 177.29 2kw4 h GLU 54 N 0.00 -0.19 -0.07 4.80 5.08 -1.45 -3.31 114.58 119.44 2kw4 h GLU 54 Ca 0.11 0.01 -0.11 0.00 -1.00 0.00 0.00 59.36 58.37 2kw4 h GLU 54 Cb 0.70 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.98 2kw4 h GLU 54 CO -0.00 0.25 -0.46 0.82 -1.00 0.00 0.00 179.01 178.62 2kw4 h ILE 55 N -0.87 1.33 -1.11 3.13 2.04 -1.42 -2.97 117.51 117.63 2kw4 h ILE 55 Ca -0.02 -1.61 0.31 0.00 1.00 0.00 0.00 64.86 64.54 2kw4 h ILE 55 Cb 0.53 1.79 -0.06 0.00 -0.74 0.00 0.00 36.82 38.34 2kw4 h ILE 55 CO 0.03 0.47 0.77 0.00 0.00 0.00 0.00 178.15 179.43 2kw4 h ALA 56 N 1.41 2.83 -0.22 1.87 0.00 -0.60 0.13 119.26 124.67 2kw4 h ALA 56 Ca 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 2kw4 h ALA 56 Cb 0.86 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 2kw4 h ALA 56 CO 0.07 -1.18 0.02 0.00 0.00 0.00 0.00 179.25 178.16 2kw4 h ALA 57 N 1.49 0.29 -0.78 0.00 0.00 -1.62 -2.79 119.26 115.85 2kw4 h ALA 57 Ca 0.56 -0.19 0.21 0.00 0.00 0.00 0.00 54.91 55.48 2kw4 h ALA 57 Cb 1.98 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 19.65 2kw4 h ALA 57 CO -0.10 -0.01 0.55 0.00 0.00 0.00 0.00 179.25 179.69 2kw4 h ALA 58 N 0.82 2.52 0.28 0.00 0.00 -0.90 0.14 119.26 122.12 2kw4 h ALA 58 Ca 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2kw4 h ALA 58 Cb 0.36 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.17 2kw4 h ALA 58 CO 0.01 -0.75 -0.13 -0.07 0.00 0.00 0.00 179.25 178.31 2kw4 h LEU 59 N 0.15 -0.31 -1.94 0.00 3.38 -1.39 -2.28 115.31 112.91 2kw4 h LEU 59 Ca 0.38 0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.42 2kw4 h LEU 59 Cb 1.30 0.08 -0.01 0.00 0.09 0.00 0.00 40.66 42.12 2kw4 h LEU 59 CO -0.06 -0.21 0.15 1.88 0.09 0.00 0.00 178.44 180.29 2kw4 h TYR 60 N -0.39 0.07 -0.99 1.13 0.05 -1.50 -1.35 116.97 113.98 2kw4 h TYR 60 Ca -0.04 0.00 0.02 0.00 0.05 0.00 0.00 58.73 58.76 2kw4 h TYR 60 Cb 0.28 -0.02 -0.05 0.00 1.01 0.00 0.00 36.73 37.95 2kw4 h TYR 60 CO 0.15 0.04 0.65 0.00 -1.05 0.00 0.00 178.16 177.95 2kw4 h ALA 61 N 1.89 1.27 0.01 3.88 0.00 -0.88 -1.23 119.26 124.19 2kw4 h ALA 61 Ca 0.10 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.82 2kw4 h ALA 61 Cb 0.31 -0.39 0.01 0.00 0.00 0.00 0.00 17.79 17.73 2kw4 h ALA 61 CO -0.01 0.61 -0.51 0.28 0.00 0.00 0.00 179.25 179.63 2kw4 h VAL 62 N 1.31 1.47 -0.45 0.00 2.07 -0.67 -0.64 116.25 119.35 2kw4 h VAL 62 Ca 0.37 -2.07 0.08 0.00 0.82 0.00 0.00 66.70 65.89 2kw4 h VAL 62 Cb -0.11 2.70 -0.07 0.00 -1.52 0.00 0.00 31.29 32.29 2kw4 h VAL 62 CO -0.09 0.59 0.05 0.11 0.02 0.00 0.00 177.57 178.25 2kw4 h LYS 63 N -0.25 0.17 0.00 1.57 1.57 -1.22 -1.62 116.57 116.79 2kw4 h LYS 63 Ca -0.07 -0.01 -0.18 0.00 -1.87 0.00 0.00 60.65 58.52 2kw4 h LYS 63 Cb 1.24 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 33.49 2kw4 h LYS 63 CO 0.10 0.11 -0.86 0.87 -0.57 0.00 0.00 179.45 179.10 2kw4 h LYS 64 N 0.17 0.04 -0.91 3.15 1.79 -1.32 -3.23 116.57 116.26 2kw4 h LYS 64 Ca 0.22 -0.05 0.20 0.00 -2.18 0.00 0.00 60.65 58.85 2kw4 h LYS 64 Cb 0.31 0.02 -0.07 0.00 -1.58 0.00 0.00 32.23 30.90 2kw4 h LYS 64 CO -0.33 0.88 0.60 0.00 -1.08 0.00 0.00 179.45 179.52 2kw4 h ALA 65 N 1.11 2.17 0.00 3.86 0.00 -0.13 0.38 119.26 126.65 2kw4 h ALA 65 Ca -0.02 0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 2kw4 h ALA 65 Cb 1.51 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.26 2kw4 h ALA 65 CO 0.12 -0.46 -0.44 1.03 0.00 0.00 0.00 179.25 179.50 2kw4 h SER 66 N 0.44 0.00 -0.12 0.00 0.87 -1.49 -0.36 113.55 112.89 2kw4 h SER 66 Ca 0.48 0.00 -0.23 0.00 -1.23 0.00 0.00 61.79 60.81 2kw4 h SER 66 Cb 1.15 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.13 2kw4 h SER 66 CO -0.19 0.44 -0.83 1.56 -0.53 0.00 0.00 176.83 177.27 2kw4 h GLN 67 N 0.00 0.78 -0.00 2.24 4.20 -0.41 -3.12 115.11 118.80 2kw4 h GLN 67 Ca -0.00 -0.67 0.00 0.00 0.06 0.00 0.00 58.65 58.03 2kw4 h GLN 67 Cb 0.85 0.15 0.00 0.00 0.30 0.00 0.00 27.48 28.79 2kw4 h GLN 67 CO 0.06 1.27 -0.21 1.28 -0.67 0.00 0.00 178.83 180.55 2kw4 n LEU 68 N -3.92 0.54 -3.24 1.46 4.32 -0.78 -4.93 117.00 110.46 2kw4 n LEU 68 Ca -0.08 0.01 -0.22 0.00 -0.02 0.00 0.00 56.01 55.69 2kw4 n LEU 68 Cb 0.78 -0.22 0.01 0.00 -1.62 0.00 0.00 43.42 42.36 2kw4 n LEU 68 CO 0.54 0.11 -0.03 0.61 -1.22 0.00 0.00 177.39 177.39 2kw4 n GLY 69 N 1.37 -0.50 0.07 -0.72 0.00 -0.16 -4.53 105.19 100.72 2kw4 n GLY 69 Ca 0.11 0.10 -0.07 0.00 0.00 0.00 0.00 46.02 46.15 2kw4 n GLY 69 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2kw4 n VAL 70 N -4.05 0.86 -4.81 1.61 0.24 -1.10 -4.42 118.33 106.66 2kw4 n VAL 70 Ca -0.05 -0.47 0.00 0.00 -2.04 0.00 0.00 64.34 61.78 2kw4 n VAL 70 Cb 0.56 -0.78 0.00 0.00 -1.47 0.00 0.00 33.84 32.16 2kw4 n VAL 70 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 2kw4 n LYS 71 N -2.59 0.00 -4.23 7.34 4.01 -1.23 -4.92 118.16 116.54 2kw4 n LYS 71 Ca -0.22 0.00 -0.19 0.00 -0.51 0.00 0.00 58.31 57.39 2kw4 n LYS 71 Cb 0.87 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 35.32 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 0.00 0.00 0.11 -0.18 -4.36 -1.26 -5.00 121.20 110.50 2kw4 s ILE 72 Ca 0.00 -1.88 -0.34 0.00 -0.26 0.00 0.00 60.65 58.17 2kw4 s ILE 72 Cb 0.00 -2.56 -0.14 0.00 1.25 0.00 0.00 42.46 41.02 2kw4 s ILE 72 CO 0.00 0.00 1.63 -1.14 0.24 0.00 0.00 174.94 175.67 2kw4 n ARG 73 N -0.63 2.12 -3.95 0.37 0.00 -1.24 -4.72 116.66 108.60 2kw4 n ARG 73 Ca 0.06 0.77 -0.27 0.00 -0.00 0.00 0.00 57.85 58.40 2kw4 n ARG 73 Cb 0.62 -2.55 -0.04 0.00 0.00 0.00 0.00 32.46 30.50 2kw4 n ARG 73 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.63 178.59 2kw4 s ILE 74 N 1.54 5.24 0.00 5.15 -4.36 -1.26 -4.33 121.20 123.18 2kw4 s ILE 74 Ca 0.82 -0.65 0.00 0.00 -0.26 0.00 0.00 60.65 60.56 2kw4 s ILE 74 Cb -0.69 -3.66 0.00 0.00 1.25 0.00 0.00 42.46 39.36 2kw4 s ILE 74 CO 0.41 -0.03 0.00 0.18 0.24 0.00 0.00 174.94 175.74 2kw4 n LEU 75 N -0.30 0.00 -4.69 0.37 4.77 -0.53 -4.69 117.00 111.93 2kw4 n LEU 75 Ca -0.07 0.00 -0.55 0.00 -0.03 0.00 0.00 56.01 55.37 2kw4 n LEU 75 Cb 0.53 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.56 2kw4 n LEU 75 CO 0.49 -0.95 1.33 0.00 -1.33 0.00 0.00 177.39 176.92 2kw4 n HIS 76 N -1.19 2.08 -0.38 -1.77 1.44 -1.26 -4.60 115.22 109.54 2kw4 n HIS 76 Ca 0.00 0.41 0.06 0.00 -2.01 0.00 0.00 57.72 56.19 2kw4 n HIS 76 Cb 0.00 -2.50 0.19 0.00 0.12 0.00 0.00 29.99 27.80 2kw4 n HIS 76 CO 0.00 0.00 0.00 -0.40 -2.81 0.00 0.00 176.34 173.13 2kw4 n ASP 77 N 5.39 3.21 -2.00 4.39 5.75 -1.26 -4.95 116.55 127.07 2kw4 n ASP 77 Ca 0.25 -2.25 -0.15 0.00 -0.01 0.00 0.00 54.79 52.63 2kw4 n ASP 77 Cb 0.18 -0.32 -0.03 0.00 -1.03 0.00 0.00 41.12 39.92 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 0.30 -0.85 -3.61 2.11 4.01 -1.26 -4.93 117.16 112.93 2kw4 n TYR 78 Ca 0.14 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.88 2kw4 n TYR 78 Cb 0.55 -3.00 0.00 0.00 -0.31 0.00 0.00 39.34 36.58 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 -0.92 0.00 0.42 -0.72 0.00 -1.26 -4.96 120.51 113.07 2kw4 n ALA 79 Ca -0.17 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.39 2kw4 n ALA 79 Cb 0.58 0.00 0.48 0.00 0.00 0.00 0.00 19.45 20.51 2kw4 n ALA 79 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kw4 n GLY 80 N 5.00 -1.32 0.10 0.00 0.00 -0.28 -1.78 105.19 106.91 2kw4 n GLY 80 Ca 0.00 0.07 -0.19 0.00 0.00 0.00 0.00 46.02 45.91 2kw4 n GLY 80 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 2kw4 h ILE 81 N 0.00 1.58 -0.05 -0.61 1.08 -1.95 -3.21 117.51 114.35 2kw4 h ILE 81 Ca 0.00 -2.49 -0.21 0.00 -0.39 0.00 0.00 64.86 61.77 2kw4 h ILE 81 Cb 0.40 3.25 0.00 0.00 -3.07 0.00 0.00 36.82 37.40 2kw4 h ILE 81 CO 0.00 0.69 -0.84 0.00 -0.69 0.00 0.00 178.15 177.31 2kw4 h ALA 82 N 0.06 0.45 -0.33 1.87 0.00 -1.90 -0.96 119.26 118.45 2kw4 h ALA 82 Ca -0.11 -0.66 0.05 0.00 0.00 0.00 0.00 54.91 54.20 2kw4 h ALA 82 Cb 1.48 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 19.19 2kw4 h ALA 82 CO 0.11 0.78 0.05 0.74 0.00 0.00 0.00 179.25 180.93 2kw4 h PHE 83 N 0.28 0.07 0.00 0.00 0.04 -1.48 -1.87 116.94 113.98 2kw4 h PHE 83 Ca -0.06 0.02 -0.22 0.00 2.80 0.00 0.00 57.97 60.52 2kw4 h PHE 83 Cb 1.45 0.02 -0.03 0.00 2.20 0.00 0.00 35.95 39.59 2kw4 h PHE 83 CO 0.06 -0.00 -1.05 2.35 -0.60 0.00 0.00 178.31 179.07 2kw4 h TRP 84 N 0.15 0.01 0.00 -0.55 7.01 -1.61 -3.19 115.95 117.77 2kw4 h TRP 84 Ca 0.16 -0.01 0.00 0.00 2.11 0.00 0.00 58.89 61.15 2kw4 h TRP 84 Cb 0.19 -0.00 0.00 0.00 -2.10 0.00 0.00 29.16 27.25 2kw4 h TRP 84 CO -0.20 1.01 0.00 0.00 -2.79 0.00 0.00 178.44 176.46 2kw4 n ALA 85 N -2.37 1.29 0.28 2.65 0.00 -0.37 -1.89 120.51 120.11 2kw4 n ALA 85 Ca -0.01 0.14 0.15 0.00 0.00 0.00 0.00 53.44 53.72 2kw4 n ALA 85 Cb 0.95 -1.32 0.83 0.00 0.00 0.00 0.00 19.45 19.91 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 0.39 -4.76 0.00 1.35 -1.34 -2.24 112.91 106.31 2kw4 h THR 86 Ca 0.00 -0.38 -0.04 0.00 -0.55 0.00 0.00 66.41 65.44 2kw4 h THR 86 Cb 0.14 1.27 0.03 0.00 -1.73 0.00 0.00 68.15 67.86 2kw4 h THR 86 CO 0.00 0.07 -0.14 0.61 -0.25 0.00 0.00 175.52 175.81 2kw4 n GLY 87 N -0.74 -0.91 0.05 5.82 0.00 -0.79 -4.89 105.19 103.73 2kw4 n GLY 87 Ca -0.02 0.31 0.01 0.00 0.00 0.00 0.00 46.02 46.32 2kw4 n GLY 87 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kw4 n GLU 88 N -1.84 0.67 -4.40 1.61 1.02 -1.26 -4.98 120.64 111.46 2kw4 n GLU 88 Ca -0.01 -0.11 -0.21 0.00 -0.02 0.00 0.00 57.16 56.81 2kw4 n GLU 88 Cb 0.52 -1.52 -0.10 0.00 -0.02 0.00 0.00 31.44 30.32 2kw4 n GLU 88 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2kw4 s TRP 89 N -3.03 1.98 0.72 -0.32 0.52 -1.26 -5.12 118.94 112.43 2kw4 s TRP 89 Ca -0.09 -0.46 -0.16 0.00 0.02 0.00 0.00 56.10 55.41 2kw4 s TRP 89 Cb 0.10 -0.90 -0.06 0.00 -1.15 0.00 0.00 33.47 31.46 2kw4 s TRP 89 CO 0.87 0.51 0.31 1.63 0.02 0.00 0.00 176.95 180.29 2kw4 n LYS 90 N -0.40 0.21 0.00 4.98 5.02 -1.26 -4.67 118.16 122.04 2kw4 n LYS 90 Ca -0.07 0.10 0.13 0.00 -2.02 0.00 0.00 58.31 56.45 2kw4 n LYS 90 Cb 0.60 -1.63 0.68 0.00 -0.02 0.00 0.00 35.03 34.65 2kw4 n LYS 90 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kw4 n ALA 91 N -2.31 2.33 1.65 7.82 0.00 -1.25 -2.77 120.51 125.98 2kw4 n ALA 91 Ca 0.08 -0.13 0.13 0.00 0.00 0.00 0.00 53.44 53.52 2kw4 n ALA 91 Cb 0.50 -1.42 0.59 0.00 0.00 0.00 0.00 19.45 19.13 2kw4 n ALA 91 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 2kw4 n LYS 92 N -1.22 1.39 0.06 0.00 0.00 -1.26 -4.30 118.16 112.82 2kw4 n LYS 92 Ca 0.14 -0.57 -0.05 0.00 0.00 0.00 0.00 58.31 57.83 2kw4 n LYS 92 Cb 0.18 -1.42 -0.03 0.00 0.00 0.00 0.00 35.03 33.76 2kw4 n LYS 92 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.40 176.43 2kw4 h ASN 93 N 1.27 -0.40 -1.37 3.14 -0.73 -1.74 -3.47 115.58 112.27 2kw4 h ASN 93 Ca 0.00 0.04 0.00 0.00 1.87 0.00 0.00 56.30 58.21 2kw4 h ASN 93 Cb 0.27 0.14 0.00 0.00 0.27 0.00 0.00 38.32 39.00 2kw4 h ASN 93 CO 0.00 -0.17 0.00 -0.62 -0.37 0.00 0.00 177.43 176.27 2kw4 n GLU 94 N -3.20 1.11 -0.05 6.67 -0.58 -1.26 -5.02 120.64 118.31 2kw4 n GLU 94 Ca -0.03 0.00 0.04 0.00 -0.42 0.00 0.00 57.16 56.76 2kw4 n GLU 94 Cb 0.12 0.00 0.19 0.00 -0.57 0.00 0.00 31.44 31.18 2kw4 n GLU 94 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 2kw4 n PHE 95 N 0.00 0.14 0.16 -0.32 3.01 -1.26 -4.04 117.46 115.15 2kw4 n PHE 95 Ca 0.00 -0.07 0.19 0.00 1.01 0.00 0.00 57.45 58.58 2kw4 n PHE 95 Cb 0.00 0.00 0.77 0.00 -0.01 0.00 0.00 39.48 40.24 2kw4 n PHE 95 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 2kw4 h THR 96 N 0.77 0.30 -0.63 4.37 1.35 -1.89 -2.00 112.91 115.18 2kw4 h THR 96 Ca 0.00 0.00 0.13 0.00 -0.55 0.00 0.00 66.41 65.99 2kw4 h THR 96 Cb 0.17 0.66 -0.12 0.00 -1.73 0.00 0.00 68.15 67.14 2kw4 h THR 96 CO 0.00 0.00 -0.17 1.56 -0.25 0.00 0.00 175.52 176.66 2kw4 h GLN 97 N 0.00 -0.01 -0.45 4.72 4.20 -1.39 0.11 115.11 122.28 2kw4 h GLN 97 Ca 0.14 0.00 0.04 0.00 0.06 0.00 0.00 58.65 58.89 2kw4 h GLN 97 Cb 0.95 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.69 2kw4 h GLN 97 CO -0.00 -0.01 0.22 0.00 -0.67 0.00 0.00 178.83 178.37 2kw4 h ALA 98 N 1.60 0.57 -0.86 3.87 0.00 -1.64 -2.08 119.26 120.73 2kw4 h ALA 98 Ca 0.30 0.02 0.11 0.00 0.00 0.00 0.00 54.91 55.34 2kw4 h ALA 98 Cb 0.47 -0.05 -0.08 0.00 0.00 0.00 0.00 17.79 18.13 2kw4 h ALA 98 CO -0.65 -0.14 0.49 1.88 0.00 0.00 0.00 179.25 180.83 2kw4 h TYR 99 N 0.44 0.87 0.00 0.00 0.05 -1.14 0.11 116.97 117.30 2kw4 h TYR 99 Ca 0.20 0.03 -0.05 0.00 0.05 0.00 0.00 58.73 58.96 2kw4 h TYR 99 Cb 0.12 -0.26 -0.01 0.00 1.01 0.00 0.00 36.73 37.59 2kw4 h TYR 99 CO -0.11 0.32 -0.24 0.00 -1.05 0.00 0.00 178.16 177.08 2kw4 h ALA 100 N 1.49 1.41 -0.03 3.88 0.00 -0.64 -2.99 119.26 122.38 2kw4 h ALA 100 Ca 0.43 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 2kw4 h ALA 100 Cb 0.45 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.21 2kw4 h ALA 100 CO -0.28 0.30 -0.20 0.87 0.00 0.00 0.00 179.25 179.94 2kw4 h LYS 101 N 0.00 0.19 -0.08 0.00 1.57 -0.30 -3.12 116.57 114.83 2kw4 h LYS 101 Ca -0.00 -0.16 0.02 0.00 -1.87 0.00 0.00 60.65 58.64 2kw4 h LYS 101 Cb 0.48 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.83 2kw4 h LYS 101 CO 0.03 0.84 0.27 -0.07 -0.57 0.00 0.00 179.45 179.95 2kw4 h LEU 102 N -0.41 0.00 0.17 2.94 3.38 -1.10 -2.76 115.31 117.54 2kw4 h LEU 102 Ca -0.02 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 2kw4 h LEU 102 Cb 0.88 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.62 2kw4 h LEU 102 CO 0.04 0.00 -0.19 -0.03 0.09 0.00 0.00 178.44 178.35 2kw4 h MET 103 N 0.00 -0.36 -0.76 1.13 4.05 -1.47 -2.21 114.93 115.31 2kw4 h MET 103 Ca 0.04 0.02 0.18 0.00 -0.28 0.00 0.00 59.70 59.66 2kw4 h MET 103 Cb 0.58 0.08 -0.04 0.00 -0.80 0.00 0.00 31.60 31.42 2kw4 h MET 103 CO -0.00 -0.24 0.52 -0.97 0.23 0.00 0.00 176.91 176.45 2kw4 h ASN 104 N -0.37 0.23 -0.52 1.39 -1.24 -1.66 0.39 115.58 113.80 2kw4 h ASN 104 Ca -0.02 0.02 0.10 0.00 0.71 0.00 0.00 56.30 57.11 2kw4 h ASN 104 Cb 0.33 -0.03 -0.09 0.00 0.73 0.00 0.00 38.32 39.26 2kw4 h ASN 104 CO -0.03 0.11 -0.06 -0.61 -1.29 0.00 0.00 177.43 175.55 2kw4 h GLN 105 N 0.24 0.06 -0.07 6.67 -0.00 -1.39 -2.69 115.11 117.92 2kw4 h GLN 105 Ca 0.38 -0.00 -0.07 0.00 -0.00 0.00 0.00 58.65 58.96 2kw4 h GLN 105 Cb 1.12 -0.01 -0.07 0.00 0.00 0.00 0.00 27.48 28.52 2kw4 h GLN 105 CO -0.08 0.04 -0.57 2.48 0.00 0.00 0.00 178.83 180.69 2kw4 n TYR 106 N -5.30 0.27 -2.61 3.99 0.18 -0.55 -5.04 117.16 108.10 2kw4 n TYR 106 Ca 0.06 -1.51 -0.42 0.00 1.88 0.00 0.00 57.90 57.91 2kw4 n TYR 106 Cb 0.29 -0.25 -0.03 0.00 -0.38 0.00 0.00 39.34 38.96 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 -3.06 4.52 0.00 -3.48 3.00 0.13 -4.39 118.95 115.66 2kw4 s ARG 107 Ca 0.39 1.54 0.00 0.00 -1.00 0.00 0.00 55.73 56.66 2kw4 s ARG 107 Cb 0.37 -3.42 0.00 0.00 0.00 0.00 0.00 34.95 31.91 2kw4 s ARG 107 CO -0.07 -0.12 0.00 0.41 0.00 0.00 0.00 175.30 175.53 2kw4 n GLY 108 N 2.99 0.16 0.07 8.12 0.00 -1.26 -4.98 105.19 110.29 2kw4 n GLY 108 Ca 0.07 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.01 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 0.91 -4.75 -0.61 -0.00 -1.26 -5.05 119.36 108.61 2kw4 n ILE 109 Ca 0.00 -0.48 -0.33 0.00 -0.00 0.00 0.00 62.75 61.95 2kw4 n ILE 109 Cb 0.00 -0.82 -0.08 0.00 -0.00 0.00 0.00 39.64 38.74 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 -2.32 1.87 0.07 4.28 1.13 -1.26 -4.35 117.35 116.77 2kw4 s TYR 110 Ca -0.12 -0.97 -0.18 0.00 -1.41 0.00 0.00 57.07 54.39 2kw4 s TYR 110 Cb 0.05 -1.59 0.04 0.00 -1.10 0.00 0.00 41.96 39.35 2kw4 s TYR 110 CO 0.47 0.21 0.41 -1.12 -2.51 0.00 0.00 175.55 173.01 2kw4 s SER 111 N -3.86 -0.28 0.16 -0.18 0.01 -1.26 -4.97 113.70 103.32 2kw4 s SER 111 Ca 0.07 -0.08 -0.24 0.00 1.31 0.00 0.00 55.95 57.01 2kw4 s SER 111 Cb 0.02 0.44 0.06 0.00 0.21 0.00 0.00 66.02 66.75 2kw4 s SER 111 CO 0.04 -0.72 0.86 -0.36 0.41 0.00 0.00 173.24 173.48 2kw4 s PHE 112 N -2.83 -0.21 0.97 2.43 0.08 -1.26 -1.46 117.98 115.70 2kw4 s PHE 112 Ca -0.03 -0.10 -0.16 0.00 0.12 0.00 0.00 56.93 56.76 2kw4 s PHE 112 Cb -0.00 0.63 0.25 0.00 -0.57 0.00 0.00 43.02 43.33 2kw4 s PHE 112 CO -0.05 -0.88 0.55 0.39 -0.10 0.00 0.00 175.22 175.13 2kw4 n GLU 113 N -0.43 -3.56 -2.13 0.44 -0.58 -1.26 -4.74 120.64 108.38 2kw4 n GLU 113 Ca -0.07 -0.93 -0.30 0.00 -0.42 0.00 0.00 57.16 55.44 2kw4 n GLU 113 Cb 0.61 -1.27 -0.05 0.00 -0.57 0.00 0.00 31.44 30.16 2kw4 n GLU 113 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 2kw4 s LYS 114 N -4.20 2.69 0.20 3.49 2.20 -0.84 -4.93 119.74 118.36 2kw4 s LYS 114 Ca 0.43 -1.14 -0.31 0.00 -0.36 0.00 0.00 55.97 54.59 2kw4 s LYS 114 Cb -0.08 -5.25 -0.10 0.00 -1.51 0.00 0.00 37.83 30.89 2kw4 s LYS 114 CO 0.36 -3.68 1.54 0.14 -0.36 0.00 0.00 175.35 173.36 2kw4 s VAL 115 N 10.02 2.55 0.00 4.02 -7.23 -1.24 -4.31 120.40 124.20 2kw4 s VAL 115 Ca 0.66 0.41 0.00 0.00 -1.81 0.00 0.00 61.98 61.25 2kw4 s VAL 115 Cb -0.01 -3.27 0.00 0.00 0.56 0.00 0.00 36.38 33.66 2kw4 s VAL 115 CO 0.10 0.04 0.00 0.29 -0.31 0.00 0.00 175.10 175.23 2kw4 n LYS 116 N 3.35 0.00 0.00 4.82 4.76 -1.26 -4.71 118.16 125.12 2kw4 n LYS 116 Ca 0.11 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.55 2kw4 n LYS 116 Cb 0.39 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.58 2kw4 n LYS 116 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2kw4 n ALA 117 N -1.12 0.00 -0.82 7.82 0.00 -1.26 -1.46 120.51 123.68 2kw4 n ALA 117 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2kw4 n ALA 117 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2kw4 n ALA 117 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 2kw4 n HIS 118 N 0.00 -0.16 -1.46 0.00 -0.00 -1.26 -3.79 115.22 108.54 2kw4 n HIS 118 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2kw4 n HIS 118 Cb 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 29.99 29.96 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 -1.27 0.00 0.00 0.26 3.41 -1.26 -4.55 113.62 110.21 2kw4 n SER 119 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2kw4 n SER 119 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 2kw4 n SER 119 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kw4 n GLY 120 N -0.04 2.57 0.92 5.00 0.00 -1.26 -4.53 105.19 107.85 2kw4 n GLY 120 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2kw4 n GLY 120 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2kw4 n ASN 121 N 0.00 0.00 0.04 1.61 6.94 -1.26 -4.97 115.26 117.62 2kw4 n ASN 121 Ca 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 54.58 54.46 2kw4 n ASN 121 Cb 0.00 0.16 -0.13 0.00 -2.36 0.00 0.00 39.78 37.45 2kw4 n ASN 121 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 2kw4 h GLU 122 N 0.00 0.06 -0.96 -3.83 4.81 -2.00 -3.31 114.58 109.35 2kw4 h GLU 122 Ca 0.00 -0.11 0.22 0.00 -0.13 0.00 0.00 59.36 59.35 2kw4 h GLU 122 Cb 0.00 0.04 -0.08 0.00 0.63 0.00 0.00 28.75 29.34 2kw4 h GLU 122 CO 0.00 0.88 0.63 0.74 -0.73 0.00 0.00 179.01 180.53 2kw4 h PHE 123 N 0.02 0.61 0.02 0.92 0.04 -1.93 -0.23 116.94 116.38 2kw4 h PHE 123 Ca -0.15 0.02 -0.21 0.00 2.80 0.00 0.00 57.97 60.43 2kw4 h PHE 123 Cb 1.90 -0.18 0.02 0.00 2.20 0.00 0.00 35.95 39.89 2kw4 h PHE 123 CO 0.02 0.13 -0.83 -0.91 -0.60 0.00 0.00 178.31 176.12 2kw4 h ASN 124 N 0.43 0.70 -0.36 2.17 2.35 -1.86 -0.72 115.58 118.29 2kw4 h ASN 124 Ca 0.52 -0.77 0.10 0.00 -0.55 0.00 0.00 56.30 55.60 2kw4 h ASN 124 Cb 1.27 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 39.41 2kw4 h ASN 124 CO -0.22 1.38 0.50 0.44 -1.65 0.00 0.00 177.43 177.88 2kw4 h ASP 125 N 0.09 0.00 -0.91 5.81 3.32 -1.13 0.09 116.42 123.69 2kw4 h ASP 125 Ca -0.11 0.00 0.21 0.00 0.02 0.00 0.00 57.03 57.15 2kw4 h ASP 125 Cb 1.52 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 41.01 2kw4 h ASP 125 CO 0.16 0.00 0.60 0.22 -1.72 0.00 0.00 179.24 178.51 2kw4 h TYR 126 N 0.00 0.51 -0.12 4.55 5.03 -1.46 0.36 116.97 125.84 2kw4 h TYR 126 Ca 0.17 0.02 0.04 0.00 2.58 0.00 0.00 58.73 61.53 2kw4 h TYR 126 Cb 1.17 -0.16 -0.00 0.00 1.55 0.00 0.00 36.73 39.29 2kw4 h TYR 126 CO 0.00 0.13 0.20 -0.39 -1.32 0.00 0.00 178.16 176.78 2kw4 h VAL 127 N 0.38 0.29 -0.06 1.81 -1.51 -1.20 -2.07 116.25 113.89 2kw4 h VAL 127 Ca 0.47 0.00 0.03 0.00 -1.23 0.00 0.00 66.70 65.97 2kw4 h VAL 127 Cb 1.22 0.82 -0.03 0.00 -2.13 0.00 0.00 31.29 31.17 2kw4 h VAL 127 CO -0.17 0.00 -0.13 -0.78 -1.23 0.00 0.00 177.57 175.26 2kw4 h ASP 128 N 0.00 -0.38 -0.02 4.19 1.82 -0.48 0.39 116.42 121.95 2kw4 h ASP 128 Ca 0.06 0.06 -0.02 0.00 -0.39 0.00 0.00 57.03 56.75 2kw4 h ASP 128 Cb 0.47 0.17 0.00 0.00 0.68 0.00 0.00 39.33 40.65 2kw4 h ASP 128 CO -0.00 -0.17 -0.05 -0.03 -1.61 0.00 0.00 179.24 177.38 2kw4 h MET 129 N -0.18 0.07 -0.82 0.28 4.05 -1.55 -2.42 114.93 114.36 2kw4 h MET 129 Ca 0.06 -0.05 0.13 0.00 -0.28 0.00 0.00 59.70 59.57 2kw4 h MET 129 Cb 0.27 0.01 -0.06 0.00 -0.80 0.00 0.00 31.60 31.02 2kw4 h MET 129 CO -0.17 0.66 0.54 -0.22 0.23 0.00 0.00 176.91 177.95 2kw4 h LYS 130 N -0.51 0.61 -0.06 0.39 3.11 -1.41 -0.15 116.57 118.56 2kw4 h LYS 130 Ca -0.00 -0.04 -0.17 0.00 -2.81 0.00 0.00 60.65 57.63 2kw4 h LYS 130 Cb 0.66 -0.14 -0.01 0.00 -1.00 0.00 0.00 32.23 31.74 2kw4 h LYS 130 CO 0.01 0.40 -0.72 0.00 -2.81 0.00 0.00 179.45 176.34 2kw4 h ALA 131 N 1.61 0.67 -0.86 5.00 0.00 -0.20 -3.13 119.26 122.35 2kw4 h ALA 131 Ca 0.40 -0.61 0.22 0.00 0.00 0.00 0.00 54.91 54.92 2kw4 h ALA 131 Cb 0.68 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.34 2kw4 h ALA 131 CO -0.16 0.78 0.59 0.87 0.00 0.00 0.00 179.25 181.33 2kw4 h LYS 132 N 0.20 0.20 0.03 0.00 1.57 -0.49 0.26 116.57 118.33 2kw4 h LYS 132 Ca -0.02 -0.01 -0.21 0.00 -1.87 0.00 0.00 60.65 58.53 2kw4 h LYS 132 Cb 1.28 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 2kw4 h LYS 132 CO 0.12 0.13 -0.96 1.03 -0.57 0.00 0.00 179.45 179.19 2kw4 h SER 133 N 0.20 0.21 -0.41 0.86 0.87 -1.50 -3.09 113.55 110.69 2kw4 h SER 133 Ca 0.43 -0.19 0.07 0.00 -1.23 0.00 0.00 61.79 60.88 2kw4 h SER 133 Cb 1.37 -0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 63.24 2kw4 h SER 133 CO -0.09 1.05 0.28 0.00 -0.53 0.00 0.00 176.83 177.54 2kw4 h ALA 134 N 0.93 2.09 0.00 6.23 0.00 -0.54 -3.14 119.26 124.83 2kw4 h ALA 134 Ca -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kw4 h ALA 134 Cb 1.64 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.39 2kw4 h ALA 134 CO 0.14 -0.18 -0.03 -0.07 0.00 0.00 0.00 179.25 179.11 2kw4 h LEU 135 N 0.22 0.00 0.00 0.00 3.38 -1.53 -3.42 115.31 113.96 2kw4 h LEU 135 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 2kw4 h LEU 135 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 2kw4 h LEU 135 CO -0.03 0.33 0.00 0.61 0.09 0.00 0.00 178.44 179.44 2kw4 n GLY 136 N 1.84 0.15 0.24 0.83 0.00 -1.17 -5.03 105.19 102.04 2kw4 n GLY 136 Ca -0.00 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.10 2kw4 n GLY 136 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 2kw4 h ILE 137 N 0.00 0.88 -3.71 -0.61 1.08 -1.82 -3.49 117.51 109.84 2kw4 h ILE 137 Ca 0.00 -0.70 0.00 0.00 -0.39 0.00 0.00 64.86 63.77 2kw4 h ILE 137 Cb 0.00 1.41 0.00 0.00 -3.07 0.00 0.00 36.82 35.16 2kw4 h ILE 137 CO 0.00 0.18 -0.77 -1.14 -0.69 0.00 0.00 178.15 175.73 2kw4 n ARG 138 N -3.95 -4.50 -3.40 2.37 0.63 -1.26 -5.10 116.66 101.45 2kw4 n ARG 138 Ca -0.02 3.29 0.03 0.00 -0.92 0.00 0.00 57.85 60.22 2kw4 n ARG 138 Cb 0.27 -3.46 0.01 0.00 0.45 0.00 0.00 32.46 29.73 2kw4 n ARG 138 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 2kw4 n ASP 139 N 1.53 -0.77 -3.01 6.15 -0.08 -1.26 -5.17 116.55 113.94 2kw4 n ASP 139 Ca 0.00 -1.08 -0.09 0.00 -1.51 0.00 0.00 54.79 52.10 2kw4 n ASP 139 Cb 0.00 1.18 0.01 0.00 2.34 0.00 0.00 41.12 44.65 2kw4 n ASP 139 CO 0.00 0.00 0.00 -1.48 0.12 0.00 0.00 177.20 175.84 2kw4 s LEU 140 N 0.00 0.09 0.00 -2.67 2.34 -1.26 -5.19 118.68 111.99 2kw4 s LEU 140 Ca 0.22 -1.15 -0.16 0.00 0.06 0.00 0.00 54.13 53.11 2kw4 s LEU 140 Cb -0.00 2.71 0.05 0.00 -0.56 0.00 0.00 46.19 48.39 2kw4 s LEU 140 CO -0.01 -1.63 0.70 -0.62 -1.06 0.00 0.00 176.35 173.72 2kw4 n GLU 141 N -0.53 0.08 -2.76 1.48 1.02 -1.26 -5.12 120.64 113.55 2kw4 n GLU 141 Ca -0.07 -0.39 -0.04 0.00 -0.02 0.00 0.00 57.16 56.64 2kw4 n GLU 141 Cb 0.60 0.67 0.01 0.00 -0.02 0.00 0.00 31.44 32.70 2kw4 n GLU 141 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2kw4 s HIS 142 N -2.44 -1.34 -0.30 -0.32 5.65 -1.26 -5.12 115.29 110.17 2kw4 s HIS 142 Ca 0.17 -0.43 -0.19 0.00 0.25 0.00 0.00 55.06 54.85 2kw4 s HIS 142 Cb -0.00 0.26 0.18 0.00 -1.18 0.00 0.00 32.58 31.84 2kw4 s HIS 142 CO -0.01 -1.05 1.27 -1.01 -0.65 0.00 0.00 174.74 173.30 2kw4 s HIS 143 N 0.94 -0.06 -0.30 3.88 4.02 -1.26 -5.15 115.29 117.36 2kw4 s HIS 143 Ca 0.28 0.09 -0.17 0.00 1.02 0.00 0.00 55.06 56.28 2kw4 s HIS 143 Cb 0.03 0.03 0.18 0.00 -1.02 0.00 0.00 32.58 31.79 2kw4 s HIS 143 CO -0.06 -0.03 1.20 -1.58 1.02 0.00 0.00 174.74 175.28 2kw4 s HIS 144 N 2.55 -0.08 -0.31 1.40 2.46 -1.26 -5.09 115.29 114.96 2kw4 s HIS 144 Ca -0.05 0.06 0.02 0.00 0.47 0.00 0.00 55.06 55.55 2kw4 s HIS 144 Cb -0.05 0.02 0.31 0.00 -0.13 0.00 0.00 32.58 32.73 2kw4 s HIS 144 CO -0.11 -0.05 1.39 -2.39 -2.47 0.00 0.00 174.74 171.12 2kw4 n HIS 145 N 5.19 -0.13 -4.55 3.88 1.44 -1.26 -5.15 115.22 114.64 2kw4 n HIS 145 Ca 0.04 -0.56 -0.34 0.00 -2.01 0.00 0.00 57.72 54.85 2kw4 n HIS 145 Cb 0.57 1.09 -0.12 0.00 0.12 0.00 0.00 29.99 31.65 2kw4 n HIS 145 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2kw4 s HIS 146 N 0.02 2.95 0.00 -1.40 5.04 -1.26 -5.37 115.29 115.27 2kw4 s HIS 146 Ca 0.22 -0.31 0.00 0.00 -1.54 0.00 0.00 55.06 53.43 2kw4 s HIS 146 Cb 0.27 -1.87 0.00 0.00 0.04 0.00 0.00 32.58 31.02 2kw4 s HIS 146 CO -0.17 0.01 0.00 0.72 -2.34 0.00 0.00 174.74 172.96