#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 -1.94 -0.97 7.83 2.03 -1.26 -4.53 116.55 117.71 2kw4 n ASP 2 Ca 0.00 -2.71 0.00 0.00 0.52 0.00 0.00 54.79 52.60 2kw4 n ASP 2 Cb 0.00 3.34 0.00 0.00 -0.72 0.00 0.00 41.12 43.74 2kw4 n ASP 2 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 2kw4 n ASP 3 N -1.56 0.17 -0.72 1.67 5.75 -1.26 -0.11 116.55 120.49 2kw4 n ASP 3 Ca -0.05 -0.89 -0.03 0.00 -0.01 0.00 0.00 54.79 53.80 2kw4 n ASP 3 Cb 0.59 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.65 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 0.00 0.00 -1.24 0.11 1.85 -1.26 -4.73 116.66 111.39 2kw4 n ARG 4 Ca 0.00 -0.47 -0.30 0.00 -1.00 0.00 0.00 57.85 56.08 2kw4 n ARG 4 Cb 0.00 0.19 0.13 0.00 -1.05 0.00 0.00 32.46 31.74 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 0.00 2.67 0.00 8.89 -4.23 -1.26 -5.00 115.64 116.71 2kw4 s THR 5 Ca 0.01 0.22 0.02 0.00 -1.18 0.00 0.00 61.69 60.76 2kw4 s THR 5 Cb 0.01 -2.73 0.04 0.00 1.34 0.00 0.00 72.50 71.16 2kw4 s THR 5 CO -0.00 -0.28 0.86 -0.62 -0.54 0.00 0.00 174.62 174.03 2kw4 n GLU 6 N -3.85 0.00 -4.04 3.99 1.02 -1.26 -5.01 120.64 111.49 2kw4 n GLU 6 Ca 0.07 -0.77 -0.09 0.00 -0.02 0.00 0.00 57.16 56.34 2kw4 n GLU 6 Cb 0.55 0.24 -0.11 0.00 -0.02 0.00 0.00 31.44 32.11 2kw4 n GLU 6 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 2kw4 s TYR 7 N 0.00 0.46 0.71 -0.32 2.02 -1.26 -5.07 117.35 113.89 2kw4 s TYR 7 Ca 0.03 -0.73 -0.16 0.00 -0.37 0.00 0.00 57.07 55.84 2kw4 s TYR 7 Cb 0.04 -0.31 -0.04 0.00 -0.40 0.00 0.00 41.96 41.24 2kw4 s TYR 7 CO -0.02 -0.23 0.51 -3.47 -1.57 0.00 0.00 175.55 170.78 2kw4 n ASP 8 N 0.96 -1.25 -4.86 2.29 2.03 -1.26 -4.60 116.55 109.87 2kw4 n ASP 8 Ca -0.20 0.60 -0.33 0.00 0.52 0.00 0.00 54.79 55.38 2kw4 n ASP 8 Cb 0.57 -1.21 -0.06 0.00 -0.72 0.00 0.00 41.12 39.71 2kw4 n ASP 8 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2kw4 s VAL 9 N -1.91 4.89 -1.09 5.18 1.01 -1.26 -4.15 120.40 123.08 2kw4 s VAL 9 Ca 0.65 0.65 -0.23 0.00 0.00 0.00 0.00 61.98 63.05 2kw4 s VAL 9 Cb -0.35 -3.67 -0.13 0.00 0.00 0.00 0.00 36.38 32.23 2kw4 s VAL 9 CO 0.58 0.07 1.94 0.00 0.00 0.00 0.00 175.10 177.69 2kw4 n TYR 10 N 0.28 2.32 -4.15 5.22 9.36 -1.26 -4.84 117.16 124.09 2kw4 n TYR 10 Ca -0.02 -1.33 -0.10 0.00 3.32 0.00 0.00 57.90 59.78 2kw4 n TYR 10 Cb 0.52 -2.45 -0.10 0.00 -0.63 0.00 0.00 39.34 36.68 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 10.92 0.20 -0.01 2.97 -4.23 -1.26 -2.91 115.64 121.32 2kw4 s THR 11 Ca 0.69 -1.90 -0.02 0.00 -1.18 0.00 0.00 61.69 59.28 2kw4 s THR 11 Cb 0.01 -1.95 0.01 0.00 1.34 0.00 0.00 72.50 71.91 2kw4 s THR 11 CO 0.15 -0.57 0.04 0.47 -0.54 0.00 0.00 174.62 174.16 2kw4 n ASP 12 N -0.07 -6.65 0.00 3.99 8.00 -0.80 -4.78 116.55 116.24 2kw4 n ASP 12 Ca -0.07 1.40 0.00 0.00 0.71 0.00 0.00 54.79 56.82 2kw4 n ASP 12 Cb 0.63 -4.33 0.00 0.00 -0.02 0.00 0.00 41.12 37.40 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 1.42 0.83 3.64 0.44 0.00 -1.26 -4.21 105.19 106.06 2kw4 n GLY 13 Ca -0.06 -0.65 -0.05 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.16 -0.28 1.61 0.15 -1.26 -4.95 113.70 108.80 2kw4 s SER 14 Ca 0.00 0.29 -0.36 0.00 0.70 0.00 0.00 55.95 56.58 2kw4 s SER 14 Cb 0.00 0.29 0.17 0.00 -1.71 0.00 0.00 66.02 64.77 2kw4 s SER 14 CO 0.00 -0.07 1.37 -0.72 1.20 0.00 0.00 173.24 175.02 2kw4 s TYR 15 N -0.11 -0.02 -0.17 3.44 -0.85 -1.26 -3.58 117.35 114.80 2kw4 s TYR 15 Ca 0.06 0.02 -0.00 0.00 -0.52 0.00 0.00 57.07 56.63 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 -0.12 -0.03 -0.05 0.54 -1.52 0.00 0.00 175.55 174.37 2kw4 s VAL 16 N -1.79 1.11 0.00 -3.49 0.11 -1.25 -4.93 120.40 110.15 2kw4 s VAL 16 Ca 0.11 -0.63 0.00 0.00 -2.93 0.00 0.00 61.98 58.53 2kw4 s VAL 16 Cb -0.01 -1.28 0.00 0.00 -1.53 0.00 0.00 36.38 33.56 2kw4 s VAL 16 CO -0.04 0.13 0.00 -3.20 -3.33 0.00 0.00 175.10 168.66 2kw4 n ASN 17 N 4.87 0.00 -0.60 3.54 2.85 -1.26 -2.17 115.26 122.49 2kw4 n ASN 17 Ca -0.12 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.33 2kw4 n ASN 17 Cb 0.48 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.48 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 0.76 2.23 8.20 0.00 -1.26 -5.14 105.19 109.97 2kw4 n GLY 18 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 0.95 -4.61 1.61 7.27 -0.92 -4.95 117.38 116.73 2kw4 n GLN 19 Ca -0.08 -1.95 -0.23 0.00 0.07 0.00 0.00 57.00 54.81 2kw4 n GLN 19 Cb 0.52 0.12 -0.16 0.00 2.41 0.00 0.00 30.24 33.12 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 -1.45 1.36 0.02 3.69 1.13 -1.26 -3.90 117.35 116.94 2kw4 s TYR 20 Ca 0.23 -0.39 -0.00 0.00 -1.41 0.00 0.00 57.07 55.50 2kw4 s TYR 20 Cb -0.02 -0.94 -0.02 0.00 -1.10 0.00 0.00 41.96 39.88 2kw4 s TYR 20 CO 0.15 -0.16 -0.02 0.00 -2.51 0.00 0.00 175.55 173.01 2kw4 s ALA 21 N 0.20 0.14 -0.09 9.51 0.00 -1.23 -2.93 121.76 127.35 2kw4 s ALA 21 Ca -0.05 -0.62 0.04 0.00 0.00 0.00 0.00 51.96 51.32 2kw4 s ALA 21 Cb -0.11 0.16 -0.00 0.00 0.00 0.00 0.00 23.12 23.17 2kw4 s ALA 21 CO 0.02 -0.18 -0.23 1.67 0.00 0.00 0.00 175.76 177.04 2kw4 s TRP 22 N -1.65 2.44 0.22 0.00 1.48 -0.45 -4.37 118.94 116.60 2kw4 s TRP 22 Ca -0.14 -0.97 0.03 0.00 -1.06 0.00 0.00 56.10 53.96 2kw4 s TRP 22 Cb -0.09 -1.64 -0.05 0.00 -1.16 0.00 0.00 33.47 30.54 2kw4 s TRP 22 CO -0.02 -0.38 0.00 0.00 -4.06 0.00 0.00 176.95 172.49 2kw4 s ALA 23 N 0.31 1.70 0.17 2.67 0.00 -1.26 -2.18 121.76 123.17 2kw4 s ALA 23 Ca -0.17 -1.73 -0.24 0.00 0.00 0.00 0.00 51.96 49.82 2kw4 s ALA 23 Cb -0.17 0.53 0.06 0.00 0.00 0.00 0.00 23.12 23.54 2kw4 s ALA 23 CO 0.08 -0.28 0.72 1.52 0.00 0.00 0.00 175.76 177.80 2kw4 s TYR 24 N -3.49 -0.37 -0.18 0.00 -0.85 -1.15 -4.05 117.35 107.27 2kw4 s TYR 24 Ca 0.28 0.09 -0.04 0.00 -0.52 0.00 0.00 57.07 56.88 2kw4 s TYR 24 Cb 0.06 0.61 -0.02 0.00 0.38 0.00 0.00 41.96 42.98 2kw4 s TYR 24 CO 0.08 -0.91 -0.03 0.00 -1.52 0.00 0.00 175.55 173.17 2kw4 s ALA 25 N -3.65 2.95 -0.07 9.51 0.00 -1.26 -4.61 121.76 124.63 2kw4 s ALA 25 Ca 0.06 -0.94 -0.00 0.00 0.00 0.00 0.00 51.96 51.08 2kw4 s ALA 25 Cb -0.02 -1.62 -0.03 0.00 0.00 0.00 0.00 23.12 21.44 2kw4 s ALA 25 CO -0.05 -0.01 -0.04 -0.06 0.00 0.00 0.00 175.76 175.60 2kw4 s PHE 26 N 0.75 3.02 -0.07 0.00 0.40 -1.26 -4.87 117.98 115.95 2kw4 s PHE 26 Ca -0.01 0.09 -0.03 0.00 -0.60 0.00 0.00 56.93 56.38 2kw4 s PHE 26 Cb -0.14 -1.74 0.04 0.00 0.51 0.00 0.00 43.02 41.69 2kw4 s PHE 26 CO 0.02 0.38 0.14 0.08 0.70 0.00 0.00 175.22 176.55 2kw4 s VAL 27 N -0.84 -0.06 -0.05 -0.44 1.01 -1.26 -2.84 120.40 115.91 2kw4 s VAL 27 Ca 0.13 0.19 0.04 0.00 0.00 0.00 0.00 61.98 62.34 2kw4 s VAL 27 Cb -0.11 -0.24 -0.00 0.00 0.00 0.00 0.00 36.38 36.03 2kw4 s VAL 27 CO 0.02 0.08 -0.19 -0.54 0.00 0.00 0.00 175.10 174.47 2kw4 s LYS 28 N 1.24 2.04 -0.39 2.72 -0.14 0.93 -4.66 119.74 121.49 2kw4 s LYS 28 Ca -0.08 -0.67 0.00 0.00 -1.36 0.00 0.00 55.97 53.85 2kw4 s LYS 28 Cb -0.12 -1.72 0.00 0.00 -1.68 0.00 0.00 37.83 34.31 2kw4 s LYS 28 CO -0.06 0.24 0.00 -3.47 -0.76 0.00 0.00 175.35 171.30 2kw4 n ASP 29 N 3.21 -4.87 0.00 2.83 -0.08 0.85 -1.99 116.55 116.50 2kw4 n ASP 29 Ca -0.19 0.09 0.00 0.00 -1.51 0.00 0.00 54.79 53.18 2kw4 n ASP 29 Cb 0.53 -2.69 0.00 0.00 2.34 0.00 0.00 41.12 41.29 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 -0.63 0.92 3.30 0.27 0.00 -1.26 -4.92 105.19 102.87 2kw4 n GLY 30 Ca -0.04 -0.53 -0.09 0.00 0.00 0.00 0.00 46.02 45.36 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 -1.91 1.04 0.04 1.61 -2.85 -0.84 -4.94 119.74 111.89 2kw4 s LYS 31 Ca 0.00 -0.96 -0.31 0.00 -1.00 0.00 0.00 55.97 53.70 2kw4 s LYS 31 Cb 0.00 0.40 -0.10 0.00 -2.06 0.00 0.00 37.83 36.07 2kw4 s LYS 31 CO 0.00 -0.38 1.92 0.28 0.10 0.00 0.00 175.35 177.27 2kw4 n VAL 32 N -0.17 0.63 -0.08 1.79 0.31 -1.26 -0.05 118.33 119.49 2kw4 n VAL 32 Ca -0.12 -0.11 -0.16 0.00 -0.01 0.00 0.00 64.34 63.94 2kw4 n VAL 32 Cb 0.63 -2.19 -0.07 0.00 -0.91 0.00 0.00 33.84 31.30 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 6.86 0.00 -4.50 3.52 -0.00 -1.13 -4.78 115.22 115.19 2kw4 n HIS 33 Ca 0.20 0.00 -0.25 0.00 0.46 0.00 0.00 57.72 58.13 2kw4 n HIS 33 Cb 0.38 -0.62 -0.08 0.00 -0.12 0.00 0.00 29.99 29.55 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 -2.32 1.79 -0.30 1.57 2.02 -1.25 -5.03 117.35 113.84 2kw4 s TYR 34 Ca -0.23 -1.27 -0.17 0.00 -0.37 0.00 0.00 57.07 55.03 2kw4 s TYR 34 Cb 0.08 -1.15 0.18 0.00 -0.40 0.00 0.00 41.96 40.67 2kw4 s TYR 34 CO 0.33 -0.29 1.20 -1.83 -1.57 0.00 0.00 175.55 173.39 2kw4 s GLU 35 N -3.72 0.02 -0.29 -0.62 -1.05 -1.26 -4.29 118.70 107.49 2kw4 s GLU 35 Ca 0.25 0.02 -0.27 0.00 -0.15 0.00 0.00 54.97 54.82 2kw4 s GLU 35 Cb 0.03 0.01 0.19 0.00 -0.44 0.00 0.00 34.13 33.92 2kw4 s GLU 35 CO 0.15 -0.03 1.40 0.34 0.95 0.00 0.00 175.26 178.07 2kw4 s ASP 36 N 2.99 -0.04 0.07 0.83 2.15 -1.26 -5.15 116.67 116.27 2kw4 s ASP 36 Ca 0.20 0.06 0.01 0.00 0.43 0.00 0.00 52.55 53.24 2kw4 s ASP 36 Cb -0.02 0.05 0.01 0.00 -0.30 0.00 0.00 42.92 42.66 2kw4 s ASP 36 CO -0.17 -0.02 0.06 0.00 -0.17 0.00 0.00 175.17 174.86 2kw4 n ALA 37 N 0.95 0.11 -3.53 3.66 0.00 -1.26 -4.52 120.51 115.92 2kw4 n ALA 37 Ca -0.04 -0.27 -0.13 0.00 0.00 0.00 0.00 53.44 53.00 2kw4 n ALA 37 Cb 0.58 0.10 -0.08 0.00 0.00 0.00 0.00 19.45 20.05 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 -1.41 -0.66 0.19 0.00 1.01 -0.93 -5.02 116.67 109.86 2kw4 s ASP 38 Ca 0.05 1.24 0.08 0.00 0.71 0.00 0.00 52.55 54.62 2kw4 s ASP 38 Cb -0.00 1.24 -0.04 0.00 1.01 0.00 0.00 42.92 45.12 2kw4 s ASP 38 CO 0.03 -0.21 -0.01 -0.69 0.21 0.00 0.00 175.17 174.50 2kw4 s VAL 39 N 0.49 3.63 0.00 -1.27 1.01 -1.26 -1.35 120.40 121.65 2kw4 s VAL 39 Ca -0.01 -1.54 0.00 0.00 0.00 0.00 0.00 61.98 60.43 2kw4 s VAL 39 Cb -0.05 -2.84 0.00 0.00 0.00 0.00 0.00 36.38 33.49 2kw4 s VAL 39 CO -0.02 -0.16 0.00 0.61 0.00 0.00 0.00 175.10 175.53 2kw4 n GLY 40 N -0.26 2.19 0.00 4.51 0.00 -1.15 -5.02 105.19 105.47 2kw4 n GLY 40 Ca -0.09 -1.85 0.00 0.00 0.00 0.00 0.00 46.02 44.08 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 0.00 -1.53 1.61 0.00 -1.26 -4.98 118.16 112.00 2kw4 n LYS 41 Ca 0.00 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 57.92 2kw4 n LYS 41 Cb 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 35.03 35.06 2kw4 n LYS 41 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 2kw4 n ASN 42 N 0.00 -0.10 -0.05 -5.58 4.13 -1.26 -4.75 115.26 107.64 2kw4 n ASN 42 Ca 0.00 0.85 -0.13 0.00 1.68 0.00 0.00 54.58 56.98 2kw4 n ASN 42 Cb 0.00 -1.25 -0.07 0.00 -1.54 0.00 0.00 39.78 36.92 2kw4 n ASN 42 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 2kw4 h PRO 43 N 0.68 0.36 -0.95 3.52 0.13 -2.01 0.92 132.00 134.64 2kw4 h PRO 43 Ca -0.45 -0.19 0.27 0.00 -0.87 0.00 0.00 66.00 64.76 2kw4 h PRO 43 Cb 1.38 0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.47 2kw4 h PRO 43 CO 0.51 0.74 0.67 0.00 -0.23 0.00 0.00 178.00 179.70 2kw4 h ALA 44 N 0.61 2.80 0.00 -0.56 0.00 -1.98 0.36 119.26 120.49 2kw4 h ALA 44 Ca 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kw4 h ALA 44 Cb 0.68 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.53 2kw4 h ALA 44 CO 0.04 -1.08 -1.68 0.00 0.00 0.00 0.00 179.25 176.53 2kw4 n ALA 45 N -2.69 3.24 -0.89 0.00 0.00 -1.17 -4.25 120.51 114.75 2kw4 n ALA 45 Ca 0.20 -0.51 0.08 0.00 0.00 0.00 0.00 53.44 53.21 2kw4 n ALA 45 Cb 0.98 -0.71 0.37 0.00 0.00 0.00 0.00 19.45 20.09 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 -2.02 3.60 -0.21 0.00 0.00 0.77 -4.14 120.51 118.51 2kw4 n ALA 46 Ca -0.02 -1.97 0.00 0.00 0.00 0.00 0.00 53.44 51.46 2kw4 n ALA 46 Cb 0.48 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.91 2kw4 n ALA 46 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 2kw4 n THR 47 N 0.44 0.00 -0.95 0.00 5.66 0.92 -4.72 114.28 115.62 2kw4 n THR 47 Ca 0.26 -0.35 -0.23 0.00 -3.05 0.00 0.00 64.05 60.68 2kw4 n THR 47 Cb 1.10 1.21 0.12 0.00 -1.55 0.00 0.00 70.33 71.21 2kw4 n THR 47 CO 0.00 0.00 0.00 0.23 -3.05 0.00 0.00 175.07 172.25 2kw4 n MET 48 N -0.20 2.15 -2.17 1.09 2.81 -1.26 -4.83 117.12 114.72 2kw4 n MET 48 Ca 0.00 -2.54 -0.17 0.00 -1.81 0.00 0.00 57.70 53.17 2kw4 n MET 48 Cb 0.05 -2.00 -0.02 0.00 -0.71 0.00 0.00 33.22 30.54 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 -0.71 -1.36 -1.26 0.03 1.74 -1.26 -1.40 116.66 112.45 2kw4 n ARG 49 Ca 0.50 0.90 -0.09 0.00 -0.77 0.00 0.00 57.85 58.39 2kw4 n ARG 49 Cb 1.16 -5.32 -0.04 0.00 -1.02 0.00 0.00 32.46 27.24 2kw4 n ARG 49 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 2kw4 n ASN 50 N -1.23 -5.17 -0.04 0.55 4.13 -1.26 -4.86 115.26 107.39 2kw4 n ASN 50 Ca -0.20 0.22 -0.16 0.00 1.68 0.00 0.00 54.58 56.12 2kw4 n ASN 50 Cb 0.64 -3.45 -0.08 0.00 -1.54 0.00 0.00 39.78 35.36 2kw4 n ASN 50 CO 0.00 0.00 0.00 0.58 0.28 0.00 0.00 177.26 178.12 2kw4 h VAL 51 N 0.00 1.34 -0.78 2.41 2.07 -1.51 -3.12 116.25 116.66 2kw4 h VAL 51 Ca -0.18 -1.80 0.23 0.00 0.82 0.00 0.00 66.70 65.76 2kw4 h VAL 51 Cb 0.94 2.08 -0.03 0.00 -1.52 0.00 0.00 31.29 32.77 2kw4 h VAL 51 CO 0.26 0.55 0.58 0.00 0.02 0.00 0.00 177.57 178.98 2kw4 h ALA 52 N 0.51 2.72 -0.21 1.67 0.00 -1.80 -0.35 119.26 121.80 2kw4 h ALA 52 Ca -0.03 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 2kw4 h ALA 52 Cb 1.15 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 2kw4 h ALA 52 CO 0.11 -0.98 -0.32 0.78 0.00 0.00 0.00 179.25 178.84 2kw4 h GLY 53 N 0.00 0.65 0.51 0.00 0.00 -1.80 0.04 103.07 102.47 2kw4 h GLY 53 Ca 0.37 -0.73 0.02 0.00 0.00 0.00 0.00 47.33 46.99 2kw4 h GLY 53 CO -0.00 0.66 -0.27 0.83 0.00 0.00 0.00 176.54 177.75 2kw4 h GLU 54 N 0.28 -0.46 -0.01 4.80 5.08 -1.12 -2.26 114.58 120.89 2kw4 h GLU 54 Ca 0.02 0.03 -0.11 0.00 -1.00 0.00 0.00 59.36 58.30 2kw4 h GLU 54 Cb 0.91 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 30.25 2kw4 h GLU 54 CO 0.07 -0.31 -0.53 0.82 -1.00 0.00 0.00 179.01 178.06 2kw4 h ILE 55 N -0.48 1.38 -0.80 3.13 2.04 -1.59 -2.13 117.51 119.07 2kw4 h ILE 55 Ca 0.03 -1.83 0.19 0.00 1.00 0.00 0.00 64.86 64.25 2kw4 h ILE 55 Cb 0.51 1.98 -0.13 0.00 -0.74 0.00 0.00 36.82 38.44 2kw4 h ILE 55 CO -0.17 0.53 0.09 0.00 0.00 0.00 0.00 178.15 178.60 2kw4 h ALA 56 N 1.45 0.97 -0.22 1.87 0.00 -0.37 -0.72 119.26 122.23 2kw4 h ALA 56 Ca -0.00 0.23 0.06 0.00 0.00 0.00 0.00 54.91 55.19 2kw4 h ALA 56 Cb 0.95 0.37 -0.07 0.00 0.00 0.00 0.00 17.79 19.04 2kw4 h ALA 56 CO 0.07 -0.43 -0.34 0.00 0.00 0.00 0.00 179.25 178.55 2kw4 h ALA 57 N 1.73 -0.34 -0.80 0.00 0.00 -1.51 0.15 119.26 118.49 2kw4 h ALA 57 Ca 0.46 0.04 0.23 0.00 0.00 0.00 0.00 54.91 55.65 2kw4 h ALA 57 Cb 0.86 0.67 -0.03 0.00 0.00 0.00 0.00 17.79 19.29 2kw4 h ALA 57 CO -0.66 -0.79 0.58 0.00 0.00 0.00 0.00 179.25 178.38 2kw4 h ALA 58 N 0.49 2.75 0.12 0.00 0.00 -1.31 0.32 119.26 121.62 2kw4 h ALA 58 Ca 0.12 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 2kw4 h ALA 58 Cb 0.55 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.40 2kw4 h ALA 58 CO -0.42 -0.99 -0.06 -0.07 0.00 0.00 0.00 179.25 177.71 2kw4 h LEU 59 N 0.00 -0.13 -2.55 0.00 3.38 -0.43 -3.00 115.31 112.58 2kw4 h LEU 59 Ca 0.38 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.37 2kw4 h LEU 59 Cb 1.54 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 42.32 2kw4 h LEU 59 CO -0.00 -0.04 0.07 1.88 0.09 0.00 0.00 178.44 180.44 2kw4 h TYR 60 N -0.27 0.00 -0.70 1.13 0.05 -1.07 -1.31 116.97 114.80 2kw4 h TYR 60 Ca -0.02 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.70 2kw4 h TYR 60 Cb 0.12 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 37.83 2kw4 h TYR 60 CO 0.09 0.00 0.19 0.00 -1.05 0.00 0.00 178.16 177.39 2kw4 h ALA 61 N 1.89 0.91 0.02 3.88 0.00 -0.40 -2.47 119.26 123.10 2kw4 h ALA 61 Ca 0.02 -0.23 -0.19 0.00 0.00 0.00 0.00 54.91 54.51 2kw4 h ALA 61 Cb 0.16 -0.27 0.02 0.00 0.00 0.00 0.00 17.79 17.70 2kw4 h ALA 61 CO -0.00 0.62 -0.75 0.28 0.00 0.00 0.00 179.25 179.40 2kw4 h VAL 62 N 1.03 1.39 -0.54 0.00 2.07 -1.10 -1.78 116.25 117.32 2kw4 h VAL 62 Ca 0.22 -2.17 0.10 0.00 0.82 0.00 0.00 66.70 65.68 2kw4 h VAL 62 Cb 0.34 2.60 -0.08 0.00 -1.52 0.00 0.00 31.29 32.62 2kw4 h VAL 62 CO -0.00 0.64 0.04 0.11 0.02 0.00 0.00 177.57 178.38 2kw4 h LYS 63 N 0.01 0.16 0.00 1.57 1.57 -1.41 -0.86 116.57 117.61 2kw4 h LYS 63 Ca -0.10 -0.01 -0.18 0.00 -1.87 0.00 0.00 60.65 58.50 2kw4 h LYS 63 Cb 1.46 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 33.71 2kw4 h LYS 63 CO 0.15 0.11 -0.84 0.87 -0.57 0.00 0.00 179.45 179.17 2kw4 h LYS 64 N 0.17 0.01 -0.79 3.15 1.79 -1.53 -3.20 116.57 116.16 2kw4 h LYS 64 Ca 0.28 -0.01 0.21 0.00 -2.18 0.00 0.00 60.65 58.95 2kw4 h LYS 64 Cb 0.42 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.03 2kw4 h LYS 64 CO -0.42 0.84 0.55 0.00 -1.08 0.00 0.00 179.45 179.34 2kw4 h ALA 65 N 1.16 2.51 0.00 3.86 0.00 -0.23 0.35 119.26 126.90 2kw4 h ALA 65 Ca -0.01 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.74 2kw4 h ALA 65 Cb 1.48 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.27 2kw4 h ALA 65 CO 0.11 -0.74 -0.70 1.03 0.00 0.00 0.00 179.25 178.95 2kw4 h SER 66 N 0.15 0.00 -0.26 0.00 0.87 -1.47 -2.18 113.55 110.66 2kw4 h SER 66 Ca 0.39 0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.78 2kw4 h SER 66 Cb 1.30 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.26 2kw4 h SER 66 CO -0.06 0.70 -0.49 1.56 -0.53 0.00 0.00 176.83 178.00 2kw4 h GLN 67 N 0.00 0.80 -0.01 2.24 4.20 -0.46 -2.88 115.11 119.01 2kw4 h GLN 67 Ca -0.01 -0.51 0.00 0.00 0.06 0.00 0.00 58.65 58.19 2kw4 h GLN 67 Cb 1.34 0.06 0.00 0.00 0.30 0.00 0.00 27.48 29.18 2kw4 h GLN 67 CO 0.09 1.14 0.00 1.28 -0.67 0.00 0.00 178.83 180.67 2kw4 n LEU 68 N -4.09 0.30 -1.10 1.46 4.32 -0.80 -4.88 117.00 112.22 2kw4 n LEU 68 Ca -0.05 -0.10 -0.14 0.00 -0.02 0.00 0.00 56.01 55.69 2kw4 n LEU 68 Cb 0.60 -0.00 -0.06 0.00 -1.62 0.00 0.00 43.42 42.33 2kw4 n LEU 68 CO 0.49 0.05 -0.14 0.61 -1.22 0.00 0.00 177.39 177.18 2kw4 n GLY 69 N 1.01 1.37 3.74 -0.72 0.00 -1.09 -3.08 105.19 106.42 2kw4 n GLY 69 Ca 0.22 -0.02 -0.22 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.30 0.00 -4.05 1.61 0.24 -0.84 -4.60 118.33 108.40 2kw4 n VAL 70 Ca -0.14 -2.00 -0.09 0.00 -2.04 0.00 0.00 64.34 60.06 2kw4 n VAL 70 Cb 0.61 -0.27 -0.11 0.00 -1.47 0.00 0.00 33.84 32.61 2kw4 n VAL 70 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 2kw4 s LYS 71 N -4.36 0.49 0.59 7.34 3.01 -1.26 -4.46 119.74 121.08 2kw4 s LYS 71 Ca 0.44 -0.88 0.10 0.00 -1.01 0.00 0.00 55.97 54.62 2kw4 s LYS 71 Cb -0.03 0.03 0.09 0.00 -1.01 0.00 0.00 37.83 36.90 2kw4 s LYS 71 CO 0.28 -0.04 0.81 0.96 0.51 0.00 0.00 175.35 177.86 2kw4 s ILE 72 N -2.34 2.07 -0.13 2.17 -4.36 -1.26 -4.92 121.20 112.43 2kw4 s ILE 72 Ca -0.06 -1.00 -0.35 0.00 -0.26 0.00 0.00 60.65 58.98 2kw4 s ILE 72 Cb -0.04 -2.08 -0.12 0.00 1.25 0.00 0.00 42.46 41.48 2kw4 s ILE 72 CO -0.04 0.00 1.89 -1.14 0.24 0.00 0.00 174.94 175.89 2kw4 n ARG 73 N -2.27 2.00 0.00 0.37 0.63 -1.26 -4.78 116.66 111.34 2kw4 n ARG 73 Ca 0.16 0.73 0.00 0.00 -0.92 0.00 0.00 57.85 57.82 2kw4 n ARG 73 Cb 0.62 -2.58 0.00 0.00 0.45 0.00 0.00 32.46 30.94 2kw4 n ARG 73 CO 0.00 0.00 0.00 0.44 -2.51 0.00 0.00 177.63 175.56 2kw4 n ILE 74 N 5.24 0.00 -1.73 5.15 -5.35 -1.26 -4.54 119.36 116.87 2kw4 n ILE 74 Ca 0.24 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.48 2kw4 n ILE 74 Cb 0.27 -0.44 -0.05 0.00 -1.74 0.00 0.00 39.64 37.68 2kw4 n ILE 74 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 2kw4 s LEU 75 N -3.56 3.10 -1.47 7.28 2.01 -1.26 -3.05 118.68 121.73 2kw4 s LEU 75 Ca 0.00 0.16 -0.12 0.00 0.01 0.00 0.00 54.13 54.18 2kw4 s LEU 75 Cb 0.00 -2.54 0.08 0.00 0.01 0.00 0.00 46.19 43.74 2kw4 s LEU 75 CO 0.00 -3.24 0.76 1.41 1.01 0.00 0.00 176.35 176.29 2kw4 n HIS 76 N 16.35 -2.04 0.10 0.29 8.25 -1.26 -4.87 115.22 132.04 2kw4 n HIS 76 Ca 0.40 0.71 -0.16 0.00 -0.26 0.00 0.00 57.72 58.41 2kw4 n HIS 76 Cb 0.48 -3.57 -0.09 0.00 1.12 0.00 0.00 29.99 27.92 2kw4 n HIS 76 CO 0.00 0.00 0.00 0.22 0.64 0.00 0.00 176.34 177.20 2kw4 h ASP 77 N -1.57 -1.54 0.00 0.41 3.58 -1.81 -3.44 116.42 112.05 2kw4 h ASP 77 Ca -0.52 0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.09 2kw4 h ASP 77 Cb 1.35 0.57 0.00 0.00 1.72 0.00 0.00 39.33 42.97 2kw4 h ASP 77 CO 0.63 -0.54 0.00 -1.22 -2.88 0.00 0.00 179.24 175.22 2kw4 n TYR 78 N -5.48 0.00 -3.92 0.28 4.02 -1.26 -4.93 117.16 105.87 2kw4 n TYR 78 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.81 2kw4 n TYR 78 Cb 0.41 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.73 2kw4 n TYR 78 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2kw4 n ALA 79 N 0.37 0.00 0.23 -0.72 0.00 -1.26 -1.05 120.51 118.07 2kw4 n ALA 79 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 2kw4 n ALA 79 Cb 0.00 0.00 0.53 0.00 0.00 0.00 0.00 19.45 19.98 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 0.00 0.00 1.73 0.00 0.00 -1.85 -2.79 103.07 100.15 2kw4 h GLY 80 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.27 2kw4 h GLY 80 CO 0.00 0.00 -0.15 -2.22 0.00 0.00 0.00 176.54 174.17 2kw4 h ILE 81 N 0.00 1.21 0.00 2.60 5.03 -1.85 -1.55 117.51 122.95 2kw4 h ILE 81 Ca -0.00 -0.94 0.00 0.00 -0.12 0.00 0.00 64.86 63.80 2kw4 h ILE 81 Cb 0.60 1.22 0.00 0.00 -3.03 0.00 0.00 36.82 35.61 2kw4 h ILE 81 CO 0.03 0.30 0.00 0.00 -0.68 0.00 0.00 178.15 177.80 2kw4 n ALA 82 N -2.48 2.15 0.22 1.87 0.00 -0.22 -2.64 120.51 119.42 2kw4 n ALA 82 Ca -0.00 -0.11 -0.12 0.00 0.00 0.00 0.00 53.44 53.21 2kw4 n ALA 82 Cb 0.31 -1.36 -0.06 0.00 0.00 0.00 0.00 19.45 18.33 2kw4 n ALA 82 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 2kw4 h PHE 83 N 0.00 -0.56 0.00 0.00 3.57 -1.37 -3.28 116.94 115.29 2kw4 h PHE 83 Ca 0.00 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.49 2kw4 h PHE 83 Cb 0.20 0.19 0.00 0.00 2.79 0.00 0.00 35.95 39.13 2kw4 h PHE 83 CO 0.00 -0.26 -0.24 0.11 -2.23 0.00 0.00 178.31 175.69 2kw4 h TRP 84 N -1.04 0.00 -0.01 0.41 0.09 -1.70 -3.27 115.95 110.42 2kw4 h TRP 84 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.92 2kw4 h TRP 84 Cb 0.56 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.80 2kw4 h TRP 84 CO 0.02 0.00 0.10 0.00 0.09 0.00 0.00 178.44 178.65 2kw4 h ALA 85 N 2.34 1.17 0.00 0.11 0.00 -1.56 0.02 119.26 121.34 2kw4 h ALA 85 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kw4 h ALA 85 Cb 0.83 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.62 2kw4 h ALA 85 CO 0.00 -0.11 0.00 1.79 0.00 0.00 0.00 179.25 180.93 2kw4 h THR 86 N 0.00 0.00 0.00 0.00 1.35 -1.66 -3.40 112.91 109.20 2kw4 h THR 86 Ca 0.01 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.65 2kw4 h THR 86 Cb 0.21 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 2kw4 h THR 86 CO -0.00 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.88 2kw4 n GLY 87 N -0.59 0.54 0.09 5.82 0.00 -0.01 -5.05 105.19 105.99 2kw4 n GLY 87 Ca -0.01 -0.67 -0.08 0.00 0.00 0.00 0.00 46.02 45.26 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 0.00 0.69 -3.76 1.61 1.02 -1.24 -5.02 120.64 113.94 2kw4 n GLU 88 Ca 0.00 -0.02 -0.10 0.00 -0.02 0.00 0.00 57.16 57.02 2kw4 n GLU 88 Cb 0.00 -1.52 -0.06 0.00 -0.02 0.00 0.00 31.44 29.84 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 -2.57 -0.03 0.75 -0.32 0.52 -1.26 -5.11 118.94 110.93 2kw4 s TRP 89 Ca -0.10 -0.30 -0.16 0.00 0.02 0.00 0.00 56.10 55.56 2kw4 s TRP 89 Cb 0.07 0.08 -0.04 0.00 -1.15 0.00 0.00 33.47 32.43 2kw4 s TRP 89 CO 0.84 -0.59 0.45 1.17 0.02 0.00 0.00 176.95 178.84 2kw4 n LYS 90 N 0.04 0.21 -0.06 4.98 3.00 -1.26 -4.12 118.16 120.95 2kw4 n LYS 90 Ca -0.16 0.11 -0.01 0.00 -0.00 0.00 0.00 58.31 58.25 2kw4 n LYS 90 Cb 0.62 -1.78 0.26 0.00 0.00 0.00 0.00 35.03 34.13 2kw4 n LYS 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2kw4 h ALA 91 N -0.52 1.32 -0.79 3.14 0.00 -1.90 -2.72 119.26 117.78 2kw4 h ALA 91 Ca -0.45 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.32 2kw4 h ALA 91 Cb 1.34 -0.18 -0.06 0.00 0.00 0.00 0.00 17.79 18.89 2kw4 h ALA 91 CO 0.41 0.48 0.48 -0.22 0.00 0.00 0.00 179.25 180.40 2kw4 h LYS 92 N 0.64 0.87 -6.21 0.00 3.64 -1.89 -3.38 116.57 110.24 2kw4 h LYS 92 Ca 0.14 -0.05 -0.70 0.00 -1.27 0.00 0.00 60.65 58.77 2kw4 h LYS 92 Cb 0.29 -0.20 0.03 0.00 -0.41 0.00 0.00 32.23 31.95 2kw4 h LYS 92 CO 0.00 0.58 0.78 -1.71 -2.27 0.00 0.00 179.45 176.83 2kw4 n ASN 93 N -4.66 2.29 -1.20 4.20 5.15 -1.02 -4.57 115.26 115.45 2kw4 n ASN 93 Ca 0.11 1.08 0.15 0.00 -0.60 0.00 0.00 54.58 55.32 2kw4 n ASN 93 Cb 0.16 -1.19 -0.06 0.00 -0.53 0.00 0.00 39.78 38.16 2kw4 n ASN 93 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 2kw4 n GLU 94 N 4.54 -2.61 -0.12 1.20 2.13 -1.26 -3.19 120.64 121.34 2kw4 n GLU 94 Ca 0.23 1.97 0.09 0.00 0.66 0.00 0.00 57.16 60.11 2kw4 n GLU 94 Cb 0.17 -3.11 0.31 0.00 0.27 0.00 0.00 31.44 29.08 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 -4.00 0.30 0.07 4.31 3.72 -1.26 -4.18 117.46 116.42 2kw4 n PHE 95 Ca -0.04 -0.15 0.20 0.00 -0.05 0.00 0.00 57.45 57.42 2kw4 n PHE 95 Cb 0.56 0.00 0.74 0.00 -0.94 0.00 0.00 39.48 39.84 2kw4 n PHE 95 CO 0.00 0.00 0.00 1.15 -0.05 0.00 0.00 176.76 177.86 2kw4 h THR 96 N 2.23 0.47 -0.79 4.37 2.02 -1.87 -1.54 112.91 117.80 2kw4 h THR 96 Ca 0.00 0.00 0.18 0.00 0.77 0.00 0.00 66.41 67.36 2kw4 h THR 96 Cb 0.50 0.68 -0.12 0.00 -1.74 0.00 0.00 68.15 67.47 2kw4 h THR 96 CO 0.00 0.00 0.22 -0.61 0.37 0.00 0.00 175.52 175.50 2kw4 h GLN 97 N 0.00 0.28 -1.33 6.66 4.15 -1.73 0.24 115.11 123.38 2kw4 h GLN 97 Ca 0.21 -0.02 0.39 0.00 0.77 0.00 0.00 58.65 60.00 2kw4 h GLN 97 Cb 1.03 -0.06 -0.09 0.00 0.21 0.00 0.00 27.48 28.57 2kw4 h GLN 97 CO -0.00 0.18 0.91 0.00 -1.93 0.00 0.00 178.83 177.99 2kw4 h ALA 98 N 1.65 2.93 0.04 3.38 0.00 -1.62 0.66 119.26 126.29 2kw4 h ALA 98 Ca 0.46 0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.42 2kw4 h ALA 98 Cb 0.82 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.69 2kw4 h ALA 98 CO -0.54 -1.41 -0.27 -0.92 0.00 0.00 0.00 179.25 176.12 2kw4 h TYR 99 N 0.12 -0.72 -0.46 0.00 3.20 -0.70 0.29 116.97 118.69 2kw4 h TYR 99 Ca 0.71 0.02 0.09 0.00 3.14 0.00 0.00 58.73 62.70 2kw4 h TYR 99 Cb 2.44 0.32 -0.02 0.00 1.54 0.00 0.00 36.73 41.00 2kw4 h TYR 99 CO -0.00 -0.36 0.31 0.00 -1.64 0.00 0.00 178.16 176.47 2kw4 h ALA 100 N 0.35 2.14 -0.01 1.82 0.00 -0.99 -2.03 119.26 120.53 2kw4 h ALA 100 Ca 0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 2kw4 h ALA 100 Cb 0.50 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2kw4 h ALA 100 CO -0.21 -0.24 -0.12 0.87 0.00 0.00 0.00 179.25 179.55 2kw4 h LYS 101 N 0.22 0.10 -0.00 0.00 1.57 -1.08 -3.14 116.57 114.24 2kw4 h LYS 101 Ca 0.21 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.90 2kw4 h LYS 101 Cb 0.54 0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.88 2kw4 h LYS 101 CO -0.04 0.79 0.09 -0.07 -0.57 0.00 0.00 179.45 179.65 2kw4 h LEU 102 N -0.55 0.00 0.28 2.94 3.38 0.11 -2.93 115.31 118.53 2kw4 h LEU 102 Ca -0.01 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2kw4 h LEU 102 Cb 0.82 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.57 2kw4 h LEU 102 CO 0.02 0.00 -0.19 -0.03 0.09 0.00 0.00 178.44 178.34 2kw4 h MET 103 N 0.00 -0.43 -0.54 1.13 4.05 -1.34 -2.65 114.93 115.16 2kw4 h MET 103 Ca 0.00 0.03 0.13 0.00 -0.28 0.00 0.00 59.70 59.58 2kw4 h MET 103 Cb 0.18 0.10 -0.03 0.00 -0.80 0.00 0.00 31.60 31.05 2kw4 h MET 103 CO -0.00 -0.28 0.38 -0.97 0.23 0.00 0.00 176.91 176.27 2kw4 h ASN 104 N -0.44 0.11 -0.79 1.39 -1.24 -1.66 0.36 115.58 113.31 2kw4 h ASN 104 Ca -0.04 0.00 0.17 0.00 0.71 0.00 0.00 56.30 57.14 2kw4 h ASN 104 Cb 0.36 -0.02 -0.11 0.00 0.73 0.00 0.00 38.32 39.28 2kw4 h ASN 104 CO 0.03 0.06 0.30 -0.61 -1.29 0.00 0.00 177.43 175.92 2kw4 h GLN 105 N 0.12 0.39 -0.27 6.67 -0.00 -1.41 -2.88 115.11 117.73 2kw4 h GLN 105 Ca 0.26 -0.02 -0.23 0.00 -0.00 0.00 0.00 58.65 58.65 2kw4 h GLN 105 Cb 0.85 -0.09 -0.32 0.00 0.00 0.00 0.00 27.48 27.92 2kw4 h GLN 105 CO -0.03 0.26 -0.91 2.48 0.00 0.00 0.00 178.83 180.63 2kw4 n TYR 106 N -5.04 0.90 -2.77 3.99 0.18 -0.57 -5.07 117.16 108.79 2kw4 n TYR 106 Ca 0.16 -1.52 -0.42 0.00 1.88 0.00 0.00 57.90 58.01 2kw4 n TYR 106 Cb 0.48 -0.23 -0.03 0.00 -0.38 0.00 0.00 39.34 39.18 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 -2.48 4.49 0.00 -3.48 3.00 0.12 -4.39 118.95 116.21 2kw4 s ARG 107 Ca 0.36 1.30 0.00 0.00 -1.00 0.00 0.00 55.73 56.39 2kw4 s ARG 107 Cb 0.37 -3.49 0.00 0.00 0.00 0.00 0.00 34.95 31.83 2kw4 s ARG 107 CO -0.07 -0.12 0.00 0.41 0.00 0.00 0.00 175.30 175.52 2kw4 n GLY 108 N 3.02 0.19 0.07 8.12 0.00 -1.26 -4.97 105.19 110.35 2kw4 n GLY 108 Ca 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.00 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 0.85 -4.37 -0.61 -0.00 -1.26 -5.05 119.36 108.92 2kw4 n ILE 109 Ca 0.00 -0.45 -0.30 0.00 -0.00 0.00 0.00 62.75 62.00 2kw4 n ILE 109 Cb 0.00 -0.81 -0.05 0.00 -0.00 0.00 0.00 39.64 38.78 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 -2.30 1.87 0.03 4.28 1.13 -1.26 -4.30 117.35 116.80 2kw4 s TYR 110 Ca -0.11 -0.87 -0.07 0.00 -1.41 0.00 0.00 57.07 54.60 2kw4 s TYR 110 Cb 0.04 -1.76 -0.00 0.00 -1.10 0.00 0.00 41.96 39.14 2kw4 s TYR 110 CO 0.45 -0.03 0.15 -1.12 -2.51 0.00 0.00 175.55 172.49 2kw4 s SER 111 N -4.02 0.10 0.18 -0.18 0.01 -1.26 -4.99 113.70 103.53 2kw4 s SER 111 Ca 0.20 -0.42 -0.24 0.00 1.31 0.00 0.00 55.95 56.80 2kw4 s SER 111 Cb 0.01 0.25 0.06 0.00 0.21 0.00 0.00 66.02 66.55 2kw4 s SER 111 CO 0.12 -0.52 0.96 -0.36 0.41 0.00 0.00 173.24 173.85 2kw4 s PHE 112 N -2.46 -0.08 0.25 2.43 0.08 -1.26 -4.71 117.98 112.23 2kw4 s PHE 112 Ca -0.06 -0.26 -0.01 0.00 0.12 0.00 0.00 56.93 56.72 2kw4 s PHE 112 Cb -0.02 0.66 0.05 0.00 -0.57 0.00 0.00 43.02 43.15 2kw4 s PHE 112 CO -0.04 -0.90 0.35 0.39 -0.10 0.00 0.00 175.22 174.92 2kw4 n GLU 113 N -0.51 0.29 -2.54 0.44 1.02 -1.26 -5.03 120.64 113.04 2kw4 n GLU 113 Ca -0.06 -0.89 -0.42 0.00 -0.02 0.00 0.00 57.16 55.77 2kw4 n GLU 113 Cb 0.60 -0.25 -0.03 0.00 -0.02 0.00 0.00 31.44 31.75 2kw4 n GLU 113 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 2kw4 s LYS 114 N -3.36 4.35 -0.30 3.49 2.20 -1.26 -5.01 119.74 119.85 2kw4 s LYS 114 Ca 0.22 1.56 0.03 0.00 -0.36 0.00 0.00 55.97 57.42 2kw4 s LYS 114 Cb -0.01 -3.58 0.08 0.00 -1.51 0.00 0.00 37.83 32.80 2kw4 s LYS 114 CO 0.15 -0.45 -0.03 0.14 -0.36 0.00 0.00 175.35 174.80 2kw4 s VAL 115 N 2.38 2.29 0.00 4.02 -7.23 -1.26 -4.37 120.40 116.23 2kw4 s VAL 115 Ca 0.52 -1.95 0.00 0.00 -1.81 0.00 0.00 61.98 58.75 2kw4 s VAL 115 Cb -0.21 -2.51 0.00 0.00 0.56 0.00 0.00 36.38 34.22 2kw4 s VAL 115 CO 0.18 -0.30 0.27 0.29 -0.31 0.00 0.00 175.10 175.23 2kw4 n LYS 116 N 4.37 0.00 -2.85 4.82 5.02 -1.26 -4.47 118.16 123.78 2kw4 n LYS 116 Ca -0.06 0.00 0.02 0.00 -2.02 0.00 0.00 58.31 56.25 2kw4 n LYS 116 Cb 0.42 -0.75 0.01 0.00 -0.02 0.00 0.00 35.03 34.69 2kw4 n LYS 116 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kw4 n ALA 117 N -0.80 -1.67 -1.16 7.82 0.00 -1.26 -3.99 120.51 119.45 2kw4 n ALA 117 Ca 0.00 -0.33 0.12 0.00 0.00 0.00 0.00 53.44 53.22 2kw4 n ALA 117 Cb 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 19.45 19.41 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 -0.42 -3.13 -4.02 0.00 -0.00 -1.19 -4.26 115.22 102.19 2kw4 n HIS 118 Ca 0.03 1.73 0.03 0.00 -0.00 0.00 0.00 57.72 59.50 2kw4 n HIS 118 Cb 0.25 -2.83 0.01 0.00 -0.00 0.00 0.00 29.99 27.42 2kw4 n HIS 118 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kw4 n SER 119 N -3.64 -0.66 0.00 0.26 2.88 -1.26 -4.89 113.62 106.31 2kw4 n SER 119 Ca -0.07 -1.03 0.00 0.00 -1.33 0.00 0.00 58.87 56.45 2kw4 n SER 119 Cb 0.52 0.99 0.00 0.00 -0.75 0.00 0.00 64.21 64.97 2kw4 n SER 119 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kw4 n GLY 120 N -0.63 1.08 0.00 0.46 0.00 -1.26 -5.17 105.19 99.67 2kw4 n GLY 120 Ca 0.04 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.10 2kw4 n GLY 120 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2kw4 n ASN 121 N 0.00 0.00 -0.99 1.61 5.15 -1.26 -5.00 115.26 114.76 2kw4 n ASN 121 Ca 0.00 0.00 0.09 0.00 -0.60 0.00 0.00 54.58 54.07 2kw4 n ASN 121 Cb 0.00 0.00 0.23 0.00 -0.53 0.00 0.00 39.78 39.48 2kw4 n ASN 121 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 2kw4 n GLU 122 N 0.00 2.72 -0.14 1.20 0.28 -1.26 -4.53 120.64 118.91 2kw4 n GLU 122 Ca 0.00 -2.32 0.27 0.00 -0.16 0.00 0.00 57.16 54.95 2kw4 n GLU 122 Cb 0.00 -1.42 0.72 0.00 1.43 0.00 0.00 31.44 32.17 2kw4 n GLU 122 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 2kw4 h PHE 123 N 3.22 0.00 -0.01 -1.84 -5.15 -1.95 0.17 116.94 111.38 2kw4 h PHE 123 Ca 0.00 0.00 -0.26 0.00 -0.20 0.00 0.00 57.97 57.51 2kw4 h PHE 123 Cb 0.86 0.00 0.02 0.00 0.22 0.00 0.00 35.95 37.05 2kw4 h PHE 123 CO 0.35 0.00 -1.02 -2.95 -2.00 0.00 0.00 178.31 172.68 2kw4 h ASN 124 N 0.00 0.92 -0.33 -0.68 7.08 -1.81 -3.11 115.58 117.65 2kw4 h ASN 124 Ca 0.39 -0.73 0.10 0.00 -3.08 0.00 0.00 56.30 52.98 2kw4 h ASN 124 Cb 1.62 -0.28 -0.01 0.00 -2.08 0.00 0.00 38.32 37.56 2kw4 h ASN 124 CO -0.00 1.53 0.40 0.44 -2.08 0.00 0.00 177.43 177.72 2kw4 h ASP 125 N 0.41 0.00 -0.91 6.14 5.19 -0.83 -0.41 116.42 126.01 2kw4 h ASP 125 Ca -0.12 0.00 0.17 0.00 -0.62 0.00 0.00 57.03 56.46 2kw4 h ASP 125 Cb 1.67 0.00 -0.07 0.00 0.18 0.00 0.00 39.33 41.11 2kw4 h ASP 125 CO 0.20 0.00 0.59 0.22 -3.12 0.00 0.00 179.24 177.13 2kw4 h TYR 126 N 0.00 0.75 -0.01 4.55 5.03 -1.49 0.33 116.97 126.13 2kw4 h TYR 126 Ca 0.16 0.02 0.00 0.00 2.58 0.00 0.00 58.73 61.49 2kw4 h TYR 126 Cb 0.96 -0.23 -0.00 0.00 1.55 0.00 0.00 36.73 39.01 2kw4 h TYR 126 CO 0.00 0.23 0.14 -0.39 -1.32 0.00 0.00 178.16 176.82 2kw4 h VAL 127 N 0.60 0.03 0.07 1.81 -1.51 -1.28 -1.93 116.25 114.02 2kw4 h VAL 127 Ca 0.48 0.00 -0.00 0.00 -1.23 0.00 0.00 66.70 65.94 2kw4 h VAL 127 Cb 0.92 0.86 0.00 0.00 -2.13 0.00 0.00 31.29 30.94 2kw4 h VAL 127 CO -0.22 0.00 -0.03 0.44 -1.23 0.00 0.00 177.57 176.53 2kw4 h ASP 128 N 0.00 -0.07 -0.19 4.19 3.32 -0.52 0.29 116.42 123.43 2kw4 h ASP 128 Ca 0.00 -0.10 -0.18 0.00 0.02 0.00 0.00 57.03 56.77 2kw4 h ASP 128 Cb 0.28 0.02 0.01 0.00 0.22 0.00 0.00 39.33 39.86 2kw4 h ASP 128 CO -0.00 0.05 -0.59 -0.03 -1.72 0.00 0.00 179.24 176.95 2kw4 h MET 129 N -0.19 0.74 0.39 3.56 4.05 -1.51 -2.91 114.93 119.05 2kw4 h MET 129 Ca -0.01 -0.54 -0.02 0.00 -0.28 0.00 0.00 59.70 58.85 2kw4 h MET 129 Cb 0.17 0.09 0.00 0.00 -0.80 0.00 0.00 31.60 31.06 2kw4 h MET 129 CO 0.01 1.16 -0.19 -0.22 0.23 0.00 0.00 176.91 177.91 2kw4 h LYS 130 N 0.46 -0.50 -0.80 0.39 3.11 -1.42 -2.70 116.57 115.11 2kw4 h LYS 130 Ca -0.02 0.03 0.18 0.00 -2.81 0.00 0.00 60.65 58.03 2kw4 h LYS 130 Cb 1.21 0.11 -0.05 0.00 -1.00 0.00 0.00 32.23 32.50 2kw4 h LYS 130 CO 0.13 -0.27 0.54 0.00 -2.81 0.00 0.00 179.45 177.03 2kw4 h ALA 131 N -0.04 2.22 -0.83 5.00 0.00 -0.51 0.50 119.26 125.60 2kw4 h ALA 131 Ca -0.05 0.00 0.20 0.00 0.00 0.00 0.00 54.91 55.06 2kw4 h ALA 131 Cb 0.46 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.16 2kw4 h ALA 131 CO 0.09 -0.45 0.57 -0.22 0.00 0.00 0.00 179.25 179.23 2kw4 h LYS 132 N 0.36 0.25 -0.07 0.00 3.64 -1.27 0.34 116.57 119.82 2kw4 h LYS 132 Ca 0.40 -0.01 -0.14 0.00 -1.27 0.00 0.00 60.65 59.62 2kw4 h LYS 132 Cb 1.03 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.78 2kw4 h LYS 132 CO -0.13 0.16 -0.59 1.03 -2.27 0.00 0.00 179.45 177.66 2kw4 h SER 133 N 0.26 0.26 0.18 4.20 0.87 -0.94 -2.95 113.55 115.43 2kw4 h SER 133 Ca 0.42 -0.15 -0.24 0.00 -1.23 0.00 0.00 61.79 60.59 2kw4 h SER 133 Cb 1.24 -0.08 0.03 0.00 -0.44 0.00 0.00 62.40 63.15 2kw4 h SER 133 CO -0.10 0.79 -1.06 0.00 -0.53 0.00 0.00 176.83 175.93 2kw4 h ALA 134 N 1.21 -0.12 0.08 6.23 0.00 -0.54 -3.36 119.26 122.76 2kw4 h ALA 134 Ca -0.00 -0.75 0.02 0.00 0.00 0.00 0.00 54.91 54.17 2kw4 h ALA 134 Cb 1.09 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.96 2kw4 h ALA 134 CO 0.09 0.49 -0.38 1.25 0.00 0.00 0.00 179.25 180.71 2kw4 h LEU 135 N -0.17 -1.11 0.00 0.00 6.46 -0.70 -3.47 115.31 116.32 2kw4 h LEU 135 Ca -0.18 0.13 0.00 0.00 -0.12 0.00 0.00 57.88 57.71 2kw4 h LEU 135 Cb 1.84 0.43 0.00 0.00 -0.73 0.00 0.00 40.66 42.19 2kw4 h LEU 135 CO 0.20 -0.45 0.00 0.61 -0.62 0.00 0.00 178.44 178.18 2kw4 n GLY 136 N -1.44 0.10 3.32 3.75 0.00 -1.12 -5.07 105.19 104.72 2kw4 n GLY 136 Ca -0.06 -0.13 -0.25 0.00 0.00 0.00 0.00 46.02 45.58 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 0.00 1.86 0.50 -0.61 -1.09 -1.18 -5.06 121.20 115.61 2kw4 s ILE 137 Ca 0.00 -1.64 -0.00 0.00 -2.23 0.00 0.00 60.65 56.78 2kw4 s ILE 137 Cb 0.00 -1.69 0.01 0.00 -1.58 0.00 0.00 42.46 39.20 2kw4 s ILE 137 CO 0.00 -0.05 0.73 -0.13 -1.23 0.00 0.00 174.94 174.26 2kw4 s ARG 138 N -2.04 2.86 -0.07 2.79 0.52 -1.26 -4.93 118.95 116.81 2kw4 s ARG 138 Ca 0.09 -0.53 -0.25 0.00 -0.52 0.00 0.00 55.73 54.52 2kw4 s ARG 138 Cb -0.10 -2.50 0.08 0.00 0.52 0.00 0.00 34.95 32.95 2kw4 s ARG 138 CO 0.05 -0.47 1.10 -3.47 0.02 0.00 0.00 175.30 172.52 2kw4 n ASP 139 N -2.23 -0.81 -2.98 0.23 2.03 -1.26 -5.13 116.55 106.40 2kw4 n ASP 139 Ca 0.04 -1.02 0.01 0.00 0.52 0.00 0.00 54.79 54.34 2kw4 n ASP 139 Cb 0.58 1.22 -0.00 0.00 -0.72 0.00 0.00 41.12 42.20 2kw4 n ASP 139 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 2kw4 s LEU 140 N 0.00 -0.94 0.11 -2.67 1.43 -1.26 -5.17 118.68 110.18 2kw4 s LEU 140 Ca 0.26 -0.50 -0.26 0.00 -1.03 0.00 0.00 54.13 52.60 2kw4 s LEU 140 Cb -0.00 1.20 0.08 0.00 0.03 0.00 0.00 46.19 47.50 2kw4 s LEU 140 CO -0.02 -0.10 0.98 -1.61 0.23 0.00 0.00 176.35 175.83 2kw4 s GLU 141 N 1.87 1.05 -0.33 1.70 2.02 -1.26 -5.14 118.70 118.61 2kw4 s GLU 141 Ca 0.16 -0.55 0.00 0.00 0.02 0.00 0.00 54.97 54.60 2kw4 s GLU 141 Cb -0.00 0.38 0.14 0.00 0.10 0.00 0.00 34.13 34.74 2kw4 s GLU 141 CO -0.11 -0.48 0.29 -3.38 0.02 0.00 0.00 175.26 171.60 2kw4 s HIS 142 N -3.17 -0.10 0.18 1.61 -3.43 -1.26 -5.13 115.29 103.99 2kw4 s HIS 142 Ca 0.11 -0.74 -0.21 0.00 -0.80 0.00 0.00 55.06 53.42 2kw4 s HIS 142 Cb -0.01 -0.58 0.05 0.00 -1.43 0.00 0.00 32.58 30.62 2kw4 s HIS 142 CO -0.00 -0.91 0.58 -1.58 -2.00 0.00 0.00 174.74 170.82 2kw4 s HIS 143 N 1.79 -0.38 0.04 0.38 5.04 -1.26 -5.19 115.29 115.72 2kw4 s HIS 143 Ca 0.13 0.10 -0.27 0.00 -1.54 0.00 0.00 55.06 53.48 2kw4 s HIS 143 Cb -0.16 0.51 0.09 0.00 0.04 0.00 0.00 32.58 33.07 2kw4 s HIS 143 CO -0.18 -0.89 1.21 -3.38 -2.34 0.00 0.00 174.74 169.15 2kw4 s HIS 144 N -3.80 0.01 0.31 3.88 -3.43 -1.26 -5.19 115.29 105.81 2kw4 s HIS 144 Ca 0.04 -0.21 0.07 0.00 -0.80 0.00 0.00 55.06 54.16 2kw4 s HIS 144 Cb -0.01 0.60 -0.03 0.00 -1.43 0.00 0.00 32.58 31.71 2kw4 s HIS 144 CO -0.08 -0.47 0.26 1.58 -2.00 0.00 0.00 174.74 174.03 2kw4 n HIS 145 N -0.73 -0.73 -3.81 0.38 -0.00 -1.26 -5.17 115.22 103.89 2kw4 n HIS 145 Ca -0.01 -2.58 -0.13 0.00 0.46 0.00 0.00 57.72 55.45 2kw4 n HIS 145 Cb 0.60 0.27 -0.14 0.00 -0.12 0.00 0.00 29.99 30.60 2kw4 n HIS 145 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2kw4 s HIS 146 N -3.25 -0.10 0.00 1.57 3.76 -1.26 -5.35 115.29 110.67 2kw4 s HIS 146 Ca 0.37 0.27 0.00 0.00 -0.15 0.00 0.00 55.06 55.55 2kw4 s HIS 146 Cb 0.02 -0.03 0.00 0.00 1.11 0.00 0.00 32.58 33.68 2kw4 s HIS 146 CO 0.26 -0.08 0.00 1.58 -0.85 0.00 0.00 174.74 175.65