#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 -0.18 -0.02 6.12 2.15 -1.26 -4.99 116.67 118.49 2kw4 s ASP 2 Ca 0.00 -0.46 0.00 0.00 0.43 0.00 0.00 52.55 52.52 2kw4 s ASP 2 Cb 0.00 0.54 0.03 0.00 -0.30 0.00 0.00 42.92 43.19 2kw4 s ASP 2 CO 0.00 -1.00 0.02 1.51 -0.17 0.00 0.00 175.17 175.52 2kw4 s ASP 3 N -2.95 0.16 -0.10 -0.34 -4.77 -1.26 -0.11 116.67 107.30 2kw4 s ASP 3 Ca 0.12 0.01 0.11 0.00 -3.30 0.00 0.00 52.55 49.50 2kw4 s ASP 3 Cb -0.02 -0.10 0.51 0.00 -1.09 0.00 0.00 42.92 42.21 2kw4 s ASP 3 CO 0.03 -0.10 1.34 -2.11 0.70 0.00 0.00 175.17 175.03 2kw4 n ARG 4 N 4.02 3.10 -3.16 2.11 1.85 -1.26 -4.89 116.66 118.43 2kw4 n ARG 4 Ca -0.26 -1.98 -0.39 0.00 -1.00 0.00 0.00 57.85 54.23 2kw4 n ARG 4 Cb 0.51 -1.80 -0.05 0.00 -1.05 0.00 0.00 32.46 30.07 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 -1.89 4.91 0.00 8.89 -4.23 -1.26 -4.93 115.64 117.13 2kw4 s THR 5 Ca 0.35 1.31 0.01 0.00 -1.18 0.00 0.00 61.69 62.19 2kw4 s THR 5 Cb 0.24 -3.97 0.02 0.00 1.34 0.00 0.00 72.50 70.14 2kw4 s THR 5 CO 0.14 0.39 0.94 1.21 -0.54 0.00 0.00 174.62 176.76 2kw4 n GLU 6 N 2.90 0.00 -4.41 3.99 2.13 -1.26 -4.97 120.64 119.02 2kw4 n GLU 6 Ca -0.06 -0.91 -0.25 0.00 0.66 0.00 0.00 57.16 56.60 2kw4 n GLU 6 Cb 0.51 -0.39 -0.09 0.00 0.27 0.00 0.00 31.44 31.73 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 2.49 0.71 4.31 2.02 -1.26 -4.95 117.35 120.67 2kw4 s TYR 7 Ca 0.02 -0.44 -0.16 0.00 -0.37 0.00 0.00 57.07 56.11 2kw4 s TYR 7 Cb 0.02 -1.41 -0.05 0.00 -0.40 0.00 0.00 41.96 40.13 2kw4 s TYR 7 CO -0.01 0.54 0.49 -3.47 -1.57 0.00 0.00 175.55 171.52 2kw4 n ASP 8 N -0.88 -1.33 -4.84 2.29 -0.08 -1.26 -4.55 116.55 105.91 2kw4 n ASP 8 Ca -0.05 0.60 -0.36 0.00 -1.51 0.00 0.00 54.79 53.47 2kw4 n ASP 8 Cb 0.62 -1.19 -0.06 0.00 2.34 0.00 0.00 41.12 42.83 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 -1.90 4.88 -1.14 5.18 1.01 -1.26 -4.31 120.40 122.86 2kw4 s VAL 9 Ca 0.65 0.86 -0.22 0.00 0.00 0.00 0.00 61.98 63.28 2kw4 s VAL 9 Cb -0.36 -3.75 -0.07 0.00 0.00 0.00 0.00 36.38 32.20 2kw4 s VAL 9 CO 0.58 0.35 1.91 0.00 0.00 0.00 0.00 175.10 177.94 2kw4 n TYR 10 N 1.10 2.91 -4.75 5.22 9.36 -1.26 -4.87 117.16 124.86 2kw4 n TYR 10 Ca -0.08 -1.77 -0.33 0.00 3.32 0.00 0.00 57.90 59.04 2kw4 n TYR 10 Cb 0.52 -2.47 -0.07 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 8.80 1.10 -0.71 2.97 -4.23 -1.26 -3.13 115.64 119.18 2kw4 s THR 11 Ca 0.64 -1.99 -0.03 0.00 -1.18 0.00 0.00 61.69 59.13 2kw4 s THR 11 Cb 0.03 -2.09 -0.03 0.00 1.34 0.00 0.00 72.50 71.75 2kw4 s THR 11 CO 0.12 0.00 0.64 0.47 -0.54 0.00 0.00 174.62 175.31 2kw4 n ASP 12 N -1.30 -5.85 0.00 3.99 8.00 -1.25 -4.83 116.55 115.31 2kw4 n ASP 12 Ca -0.20 -0.36 0.00 0.00 0.71 0.00 0.00 54.79 54.94 2kw4 n ASP 12 Cb 0.67 -4.15 0.00 0.00 -0.02 0.00 0.00 41.12 37.62 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 -1.40 -1.29 3.62 0.44 0.00 -1.26 -4.72 105.19 100.57 2kw4 n GLY 13 Ca -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 46.02 45.89 2kw4 n GLY 13 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kw4 s SER 14 N -1.73 -0.28 1.10 1.61 1.04 -1.26 -5.00 113.70 109.17 2kw4 s SER 14 Ca 0.00 0.43 -0.18 0.00 0.48 0.00 0.00 55.95 56.68 2kw4 s SER 14 Cb 0.00 0.40 0.09 0.00 0.10 0.00 0.00 66.02 66.61 2kw4 s SER 14 CO 0.00 -0.17 0.04 0.00 0.98 0.00 0.00 173.24 174.08 2kw4 n TYR 15 N 1.30 -1.44 -3.61 5.02 4.11 -1.26 -4.36 117.16 116.93 2kw4 n TYR 15 Ca -0.09 0.15 -0.25 0.00 -0.00 0.00 0.00 57.90 57.71 2kw4 n TYR 15 Cb 0.57 -1.59 -0.17 0.00 -0.00 0.00 0.00 39.34 38.15 2kw4 n TYR 15 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.86 177.40 2kw4 s VAL 16 N -2.25 -0.10 0.00 -3.48 0.11 -0.31 -4.90 120.40 109.46 2kw4 s VAL 16 Ca 0.56 -0.12 0.00 0.00 -2.93 0.00 0.00 61.98 59.49 2kw4 s VAL 16 Cb -0.13 -0.55 0.00 0.00 -1.53 0.00 0.00 36.38 34.17 2kw4 s VAL 16 CO 0.66 -0.25 0.00 -3.20 -3.33 0.00 0.00 175.10 168.99 2kw4 n ASN 17 N 5.28 0.00 0.00 3.54 2.85 -1.26 -2.68 115.26 123.00 2kw4 n ASN 17 Ca -0.07 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.40 2kw4 n ASN 17 Cb 0.49 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.51 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 0.05 3.51 8.20 0.00 -1.26 -5.13 105.19 110.56 2kw4 n GLY 18 Ca 0.00 -0.03 -0.25 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.17 -0.89 -4.16 1.61 7.27 -1.09 -4.97 117.38 113.98 2kw4 n GLN 19 Ca 0.00 -2.02 -0.24 0.00 0.07 0.00 0.00 57.00 54.81 2kw4 n GLN 19 Cb 0.00 -1.08 -0.07 0.00 2.41 0.00 0.00 30.24 31.50 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 -3.42 2.62 0.13 3.69 1.13 -1.26 -1.17 117.35 119.07 2kw4 s TYR 20 Ca 0.66 -0.52 -0.09 0.00 -1.41 0.00 0.00 57.07 55.71 2kw4 s TYR 20 Cb -0.02 -1.81 -0.00 0.00 -1.10 0.00 0.00 41.96 39.02 2kw4 s TYR 20 CO 0.46 0.27 0.24 0.00 -2.51 0.00 0.00 175.55 174.01 2kw4 s ALA 21 N -2.55 -0.13 -0.04 9.51 0.00 -1.26 -3.48 121.76 123.81 2kw4 s ALA 21 Ca 0.39 -0.74 -0.01 0.00 0.00 0.00 0.00 51.96 51.60 2kw4 s ALA 21 Cb 0.02 0.68 0.03 0.00 0.00 0.00 0.00 23.12 23.86 2kw4 s ALA 21 CO 0.22 -0.58 0.08 1.67 0.00 0.00 0.00 175.76 177.15 2kw4 s TRP 22 N -3.91 -0.06 0.31 0.00 1.48 -0.16 -4.44 118.94 112.15 2kw4 s TRP 22 Ca 0.11 0.29 0.04 0.00 -1.06 0.00 0.00 56.10 55.48 2kw4 s TRP 22 Cb 0.04 -0.16 -0.06 0.00 -1.16 0.00 0.00 33.47 32.13 2kw4 s TRP 22 CO -0.05 -0.12 0.05 0.00 -4.06 0.00 0.00 176.95 172.76 2kw4 s ALA 23 N 1.06 2.25 0.28 2.67 0.00 -1.26 -2.59 121.76 124.17 2kw4 s ALA 23 Ca -0.09 -2.00 -0.21 0.00 0.00 0.00 0.00 51.96 49.66 2kw4 s ALA 23 Cb -0.12 0.64 0.02 0.00 0.00 0.00 0.00 23.12 23.66 2kw4 s ALA 23 CO -0.04 -0.30 0.72 1.52 0.00 0.00 0.00 175.76 177.66 2kw4 s TYR 24 N -3.32 -0.19 -0.17 0.00 -0.85 -1.18 -4.06 117.35 107.57 2kw4 s TYR 24 Ca 0.35 -0.27 -0.02 0.00 -0.52 0.00 0.00 57.07 56.62 2kw4 s TYR 24 Cb 0.08 0.71 -0.01 0.00 0.38 0.00 0.00 41.96 43.12 2kw4 s TYR 24 CO 0.14 -1.24 -0.10 0.00 -1.52 0.00 0.00 175.55 172.84 2kw4 s ALA 25 N -3.92 2.69 -0.07 9.51 0.00 -1.25 -4.63 121.76 124.09 2kw4 s ALA 25 Ca 0.11 -1.03 0.01 0.00 0.00 0.00 0.00 51.96 51.06 2kw4 s ALA 25 Cb -0.06 -1.42 -0.03 0.00 0.00 0.00 0.00 23.12 21.61 2kw4 s ALA 25 CO 0.07 -0.08 -0.09 -0.06 0.00 0.00 0.00 175.76 175.60 2kw4 s PHE 26 N 0.88 2.86 -0.08 0.00 0.40 -1.26 -4.84 117.98 115.94 2kw4 s PHE 26 Ca -0.02 -0.11 -0.04 0.00 -0.60 0.00 0.00 56.93 56.16 2kw4 s PHE 26 Cb -0.15 -1.72 0.04 0.00 0.51 0.00 0.00 43.02 41.71 2kw4 s PHE 26 CO 0.00 0.22 0.18 0.08 0.70 0.00 0.00 175.22 176.40 2kw4 s VAL 27 N -0.60 -0.05 -0.03 -0.44 1.01 -1.26 -2.65 120.40 116.38 2kw4 s VAL 27 Ca 0.09 0.17 0.04 0.00 0.00 0.00 0.00 61.98 62.29 2kw4 s VAL 27 Cb -0.12 -0.30 -0.01 0.00 0.00 0.00 0.00 36.38 35.96 2kw4 s VAL 27 CO 0.02 0.07 -0.15 -0.54 0.00 0.00 0.00 175.10 174.49 2kw4 s LYS 28 N 1.25 1.45 -0.26 2.72 -0.14 0.11 -4.69 119.74 120.17 2kw4 s LYS 28 Ca -0.09 -0.55 0.00 0.00 -1.36 0.00 0.00 55.97 53.97 2kw4 s LYS 28 Cb -0.11 -1.33 0.00 0.00 -1.68 0.00 0.00 37.83 34.71 2kw4 s LYS 28 CO -0.07 0.27 0.00 -0.25 -0.76 0.00 0.00 175.35 174.54 2kw4 n ASP 29 N 2.97 -4.76 0.00 2.83 8.00 0.85 -1.99 116.55 124.45 2kw4 n ASP 29 Ca -0.17 0.06 0.00 0.00 0.71 0.00 0.00 54.79 55.40 2kw4 n ASP 29 Cb 0.54 -2.48 0.00 0.00 -0.02 0.00 0.00 41.12 39.16 2kw4 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kw4 n GLY 30 N -0.75 0.79 3.25 0.44 0.00 -0.98 -4.84 105.19 103.10 2kw4 n GLY 30 Ca -0.02 -0.53 -0.10 0.00 0.00 0.00 0.00 46.02 45.37 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 -1.30 0.87 -0.02 1.61 -2.85 -0.84 -4.75 119.74 112.45 2kw4 s LYS 31 Ca 0.00 -0.69 -0.34 0.00 -1.00 0.00 0.00 55.97 53.94 2kw4 s LYS 31 Cb 0.00 0.37 -0.12 0.00 -2.06 0.00 0.00 37.83 36.01 2kw4 s LYS 31 CO 0.00 -0.29 1.78 0.28 0.10 0.00 0.00 175.35 177.22 2kw4 n VAL 32 N 0.23 0.40 -0.09 1.79 0.31 -1.26 0.04 118.33 119.74 2kw4 n VAL 32 Ca -0.17 -0.07 -0.16 0.00 -0.01 0.00 0.00 64.34 63.93 2kw4 n VAL 32 Cb 0.61 -1.75 -0.07 0.00 -0.91 0.00 0.00 33.84 31.72 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 5.63 0.00 -4.47 3.52 -0.00 -1.08 -4.77 115.22 114.06 2kw4 n HIS 33 Ca 0.21 0.00 -0.23 0.00 0.46 0.00 0.00 57.72 58.16 2kw4 n HIS 33 Cb 0.29 -0.66 -0.09 0.00 -0.12 0.00 0.00 29.99 29.41 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 -2.34 1.80 -0.30 1.57 2.02 -1.25 -5.02 117.35 113.82 2kw4 s TYR 34 Ca -0.25 -1.20 -0.16 0.00 -0.37 0.00 0.00 57.07 55.10 2kw4 s TYR 34 Cb 0.08 -1.14 0.18 0.00 -0.40 0.00 0.00 41.96 40.67 2kw4 s TYR 34 CO 0.36 -0.24 1.17 -2.00 -1.57 0.00 0.00 175.55 173.27 2kw4 s GLU 35 N -3.79 0.06 -0.27 -0.62 -6.30 -1.26 -4.23 118.70 102.28 2kw4 s GLU 35 Ca 0.29 0.09 -0.37 0.00 -2.50 0.00 0.00 54.97 52.48 2kw4 s GLU 35 Cb 0.05 0.05 0.16 0.00 0.00 0.00 0.00 34.13 34.38 2kw4 s GLU 35 CO 0.15 -0.09 1.35 0.34 0.02 0.00 0.00 175.26 177.03 2kw4 s ASP 36 N 2.98 -0.03 0.39 -1.70 2.15 -1.26 -5.15 116.67 114.05 2kw4 s ASP 36 Ca 0.09 0.00 0.03 0.00 0.43 0.00 0.00 52.55 53.11 2kw4 s ASP 36 Cb -0.05 0.04 -0.04 0.00 -0.30 0.00 0.00 42.92 42.57 2kw4 s ASP 36 CO -0.14 -0.06 0.09 0.00 -0.17 0.00 0.00 175.17 174.89 2kw4 s ALA 37 N -2.03 2.89 0.26 3.66 0.00 -1.26 -4.38 121.76 120.90 2kw4 s ALA 37 Ca 0.11 -1.44 -0.14 0.00 0.00 0.00 0.00 51.96 50.49 2kw4 s ALA 37 Cb -0.01 0.61 0.00 0.00 0.00 0.00 0.00 23.12 23.73 2kw4 s ALA 37 CO -0.03 -0.28 0.55 -0.51 0.00 0.00 0.00 175.76 175.48 2kw4 s ASP 38 N -3.60 -0.08 0.21 0.00 1.01 -1.07 -5.03 116.67 108.11 2kw4 s ASP 38 Ca 0.26 -0.89 0.10 0.00 0.71 0.00 0.00 52.55 52.73 2kw4 s ASP 38 Cb 0.05 0.63 -0.05 0.00 1.01 0.00 0.00 42.92 44.56 2kw4 s ASP 38 CO 0.13 -1.22 -0.18 0.68 0.21 0.00 0.00 175.17 174.79 2kw4 s VAL 39 N -3.89 2.05 0.00 -1.27 -7.23 -1.26 -0.99 120.40 107.81 2kw4 s VAL 39 Ca 0.20 -2.16 0.00 0.00 -1.81 0.00 0.00 61.98 58.21 2kw4 s VAL 39 Cb -0.02 -2.07 0.00 0.00 0.56 0.00 0.00 36.38 34.85 2kw4 s VAL 39 CO 0.09 -0.40 0.00 0.61 -0.31 0.00 0.00 175.10 175.10 2kw4 n GLY 40 N -0.17 1.16 0.92 2.32 0.00 -1.23 -4.99 105.19 103.21 2kw4 n GLY 40 Ca -0.09 -1.82 -0.00 0.00 0.00 0.00 0.00 46.02 44.10 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 0.03 -4.07 1.61 -0.00 -1.26 -4.93 118.16 109.54 2kw4 n LYS 41 Ca 0.00 -0.05 -0.27 0.00 -0.00 0.00 0.00 58.31 57.99 2kw4 n LYS 41 Cb 0.00 0.32 -0.05 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 -0.05 5.60 -0.00 -5.58 0.01 -1.26 -5.03 114.94 108.62 2kw4 s ASN 42 Ca 0.00 -0.09 -0.24 0.00 -0.71 0.00 0.00 52.86 51.82 2kw4 s ASN 42 Cb 0.01 -1.49 -0.18 0.00 0.41 0.00 0.00 41.25 39.99 2kw4 s ASN 42 CO -0.00 0.08 1.29 1.55 -1.51 0.00 0.00 177.10 178.51 2kw4 h PRO 43 N 2.50 0.12 0.00 -0.60 0.13 -2.01 -0.42 132.00 131.71 2kw4 h PRO 43 Ca -0.48 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.59 2kw4 h PRO 43 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2kw4 h PRO 43 CO 0.64 0.57 0.00 0.00 -0.23 0.00 0.00 178.00 178.98 2kw4 h ALA 44 N 0.54 1.00 0.08 -0.56 0.00 -2.00 -2.10 119.26 116.22 2kw4 h ALA 44 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.58 2kw4 h ALA 44 Cb 0.55 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 2kw4 h ALA 44 CO 0.01 0.00 -1.90 0.00 0.00 0.00 0.00 179.25 177.36 2kw4 n ALA 45 N -1.99 1.12 -0.13 0.00 0.00 -1.16 -4.07 120.51 114.28 2kw4 n ALA 45 Ca -0.00 -0.67 -0.12 0.00 0.00 0.00 0.00 53.44 52.66 2kw4 n ALA 45 Cb 0.21 -0.73 -0.02 0.00 0.00 0.00 0.00 19.45 18.91 2kw4 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kw4 h ALA 46 N 0.42 0.56 -0.00 0.00 0.00 -0.75 -2.74 119.26 116.75 2kw4 h ALA 46 Ca -0.38 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.17 2kw4 h ALA 46 Cb 2.03 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 19.68 2kw4 h ALA 46 CO 0.08 0.51 0.03 0.00 0.00 0.00 0.00 179.25 179.88 2kw4 h THR 47 N 0.65 0.08 -0.02 0.00 1.03 -1.57 0.23 112.91 113.30 2kw4 h THR 47 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.49 2kw4 h THR 47 Cb 0.75 0.97 0.00 0.00 -1.07 0.00 0.00 68.15 68.80 2kw4 h THR 47 CO 0.06 0.00 0.00 0.23 -0.01 0.00 0.00 175.52 175.80 2kw4 n MET 48 N -3.18 1.23 0.00 0.00 2.81 -1.03 -4.94 117.12 112.00 2kw4 n MET 48 Ca -0.03 -0.34 0.00 0.00 -1.81 0.00 0.00 57.70 55.52 2kw4 n MET 48 Cb 0.10 -1.44 0.00 0.00 -0.71 0.00 0.00 33.22 31.18 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 -0.54 0.00 0.00 0.03 1.74 0.79 -0.27 116.66 118.41 2kw4 n ARG 49 Ca 0.20 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.28 2kw4 n ARG 49 Cb 0.18 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.62 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 2.66 0.40 -0.02 0.55 0.23 -1.26 -4.25 115.26 113.56 2kw4 n ASN 50 Ca 0.00 -1.10 -0.17 0.00 -0.53 0.00 0.00 54.58 52.78 2kw4 n ASN 50 Cb 0.00 0.00 -0.06 0.00 -2.08 0.00 0.00 39.78 37.64 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 1.20 1.28 -0.09 3.53 2.07 -0.97 -3.09 116.25 120.17 2kw4 h VAL 51 Ca 0.00 -1.96 -0.05 0.00 0.82 0.00 0.00 66.70 65.51 2kw4 h VAL 51 Cb 0.53 1.95 -0.00 0.00 -1.52 0.00 0.00 31.29 32.25 2kw4 h VAL 51 CO 0.00 0.62 -0.14 0.00 0.02 0.00 0.00 177.57 178.07 2kw4 h ALA 52 N 0.58 0.14 -0.02 1.67 0.00 -1.81 -3.04 119.26 116.79 2kw4 h ALA 52 Ca -0.05 -0.33 0.01 0.00 0.00 0.00 0.00 54.91 54.54 2kw4 h ALA 52 Cb 1.39 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.15 2kw4 h ALA 52 CO 0.16 0.02 0.13 0.78 0.00 0.00 0.00 179.25 180.35 2kw4 h GLY 53 N -0.18 0.00 0.46 0.00 0.00 -1.82 0.18 103.07 101.71 2kw4 h GLY 53 Ca 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.33 2kw4 h GLY 53 CO 0.03 0.00 -0.12 -2.09 0.00 0.00 0.00 176.54 174.36 2kw4 h GLU 54 N 0.00 -0.33 -0.00 4.80 4.81 -1.44 -3.30 114.58 119.11 2kw4 h GLU 54 Ca 0.01 0.02 -0.16 0.00 -0.13 0.00 0.00 59.36 59.10 2kw4 h GLU 54 Cb 0.28 0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.71 2kw4 h GLU 54 CO -0.00 0.03 -0.76 0.82 -0.73 0.00 0.00 179.01 178.36 2kw4 h ILE 55 N -0.88 1.53 -1.17 2.32 2.04 -1.49 -3.20 117.51 116.66 2kw4 h ILE 55 Ca -0.03 -2.56 0.33 0.00 1.00 0.00 0.00 64.86 63.60 2kw4 h ILE 55 Cb 0.51 2.39 -0.08 0.00 -0.74 0.00 0.00 36.82 38.90 2kw4 h ILE 55 CO 0.06 0.73 0.80 0.00 0.00 0.00 0.00 178.15 179.74 2kw4 h ALA 56 N 1.21 2.73 -0.18 1.87 0.00 -0.74 0.16 119.26 124.31 2kw4 h ALA 56 Ca -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 2kw4 h ALA 56 Cb 1.35 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 2kw4 h ALA 56 CO 0.10 -1.14 0.10 0.00 0.00 0.00 0.00 179.25 178.31 2kw4 h ALA 57 N 1.51 0.24 -0.70 0.00 0.00 -1.63 -2.24 119.26 116.43 2kw4 h ALA 57 Ca 0.62 -0.06 0.20 0.00 0.00 0.00 0.00 54.91 55.68 2kw4 h ALA 57 Cb 2.05 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.74 2kw4 h ALA 57 CO -0.18 -0.23 0.54 0.00 0.00 0.00 0.00 179.25 179.37 2kw4 h ALA 58 N 0.99 2.62 0.29 0.00 0.00 -0.86 0.25 119.26 122.56 2kw4 h ALA 58 Ca 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 2kw4 h ALA 58 Cb 0.07 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.91 2kw4 h ALA 58 CO -0.01 -0.90 -0.14 -0.07 0.00 0.00 0.00 179.25 178.13 2kw4 h LEU 59 N 0.00 -0.33 -1.65 0.00 3.38 -1.34 -1.39 115.31 113.98 2kw4 h LEU 59 Ca 0.33 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.27 2kw4 h LEU 59 Cb 1.40 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 42.23 2kw4 h LEU 59 CO -0.00 -0.22 -0.20 1.88 0.09 0.00 0.00 178.44 179.99 2kw4 h TYR 60 N -0.43 0.00 -0.57 1.13 -1.99 -1.48 -1.87 116.97 111.76 2kw4 h TYR 60 Ca -0.04 0.00 -0.04 0.00 2.00 0.00 0.00 58.73 60.65 2kw4 h TYR 60 Cb 0.30 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.01 2kw4 h TYR 60 CO 0.14 0.20 0.21 0.00 -0.00 0.00 0.00 178.16 178.71 2kw4 h ALA 61 N 1.80 0.74 0.01 3.88 0.00 -0.47 -1.77 119.26 123.44 2kw4 h ALA 61 Ca -0.00 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 2kw4 h ALA 61 Cb 0.42 -0.22 0.01 0.00 0.00 0.00 0.00 17.79 17.99 2kw4 h ALA 61 CO 0.03 0.37 -0.30 0.28 0.00 0.00 0.00 179.25 179.63 2kw4 h VAL 62 N 0.79 1.55 -0.74 0.00 2.07 -0.92 -2.03 116.25 116.96 2kw4 h VAL 62 Ca 0.19 -2.01 0.14 0.00 0.82 0.00 0.00 66.70 65.83 2kw4 h VAL 62 Cb 0.23 2.81 -0.09 0.00 -1.52 0.00 0.00 31.29 32.71 2kw4 h VAL 62 CO -0.01 0.55 0.28 0.11 0.02 0.00 0.00 177.57 178.53 2kw4 h LYS 63 N -0.49 0.42 -0.00 1.57 1.57 -1.34 0.10 116.57 118.39 2kw4 h LYS 63 Ca -0.04 -0.03 -0.17 0.00 -1.87 0.00 0.00 60.65 58.55 2kw4 h LYS 63 Cb 1.07 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 33.26 2kw4 h LYS 63 CO 0.06 0.28 -0.78 0.87 -0.57 0.00 0.00 179.45 179.31 2kw4 h LYS 64 N 0.43 0.06 -0.96 3.15 1.79 -1.40 -3.20 116.57 116.44 2kw4 h LYS 64 Ca 0.40 -0.06 0.22 0.00 -2.18 0.00 0.00 60.65 59.03 2kw4 h LYS 64 Cb 0.60 0.02 -0.08 0.00 -1.58 0.00 0.00 32.23 31.19 2kw4 h LYS 64 CO -0.40 0.81 0.62 0.00 -1.08 0.00 0.00 179.45 179.40 2kw4 h ALA 65 N 1.17 2.11 0.00 3.86 0.00 -0.20 0.40 119.26 126.61 2kw4 h ALA 65 Ca -0.02 0.04 -0.11 0.00 0.00 0.00 0.00 54.91 54.82 2kw4 h ALA 65 Cb 1.37 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.12 2kw4 h ALA 65 CO 0.11 -0.44 -0.52 1.03 0.00 0.00 0.00 179.25 179.43 2kw4 h SER 66 N 0.48 0.00 -0.12 0.00 0.87 -1.50 0.40 113.55 113.68 2kw4 h SER 66 Ca 0.52 0.00 -0.22 0.00 -1.23 0.00 0.00 61.79 60.86 2kw4 h SER 66 Cb 1.20 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.17 2kw4 h SER 66 CO -0.24 0.52 -0.78 1.56 -0.53 0.00 0.00 176.83 177.35 2kw4 h GLN 67 N 0.00 0.74 -0.00 2.24 4.20 -0.37 -3.14 115.11 118.78 2kw4 h GLN 67 Ca -0.01 -0.64 0.00 0.00 0.06 0.00 0.00 58.65 58.07 2kw4 h GLN 67 Cb 0.92 0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.84 2kw4 h GLN 67 CO 0.07 1.24 -0.25 1.28 -0.67 0.00 0.00 178.83 180.50 2kw4 n LEU 68 N -3.97 0.35 -3.24 1.46 4.32 -0.55 -4.93 117.00 110.44 2kw4 n LEU 68 Ca -0.08 0.16 -0.22 0.00 -0.02 0.00 0.00 56.01 55.84 2kw4 n LEU 68 Cb 0.75 -0.32 0.00 0.00 -1.62 0.00 0.00 43.42 42.24 2kw4 n LEU 68 CO 0.52 0.08 -0.04 0.61 -1.22 0.00 0.00 177.39 177.35 2kw4 n GLY 69 N 1.45 -0.49 0.05 -0.72 0.00 0.12 -4.82 105.19 100.77 2kw4 n GLY 69 Ca 0.08 0.09 -0.05 0.00 0.00 0.00 0.00 46.02 46.14 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 -4.02 0.69 -2.97 1.61 0.24 -1.13 -4.86 118.33 107.88 2kw4 n VAL 70 Ca -0.04 -0.42 0.06 0.00 -2.04 0.00 0.00 64.34 61.90 2kw4 n VAL 70 Cb 0.56 -0.74 -0.02 0.00 -1.47 0.00 0.00 33.84 32.18 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 -2.39 -0.92 -4.38 7.34 4.01 -1.23 -4.90 118.16 115.68 2kw4 n LYS 71 Ca -0.16 0.61 -0.22 0.00 -0.51 0.00 0.00 58.31 58.02 2kw4 n LYS 71 Cb 0.82 -1.13 -0.08 0.00 -0.51 0.00 0.00 35.03 34.14 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 -0.85 0.21 0.26 -0.18 -4.36 -1.26 -4.99 121.20 110.03 2kw4 s ILE 72 Ca 0.00 -2.00 -0.30 0.00 -0.26 0.00 0.00 60.65 58.09 2kw4 s ILE 72 Cb 0.00 -2.41 -0.13 0.00 1.25 0.00 0.00 42.46 41.17 2kw4 s ILE 72 CO 0.00 0.00 1.38 -1.14 0.24 0.00 0.00 174.94 175.42 2kw4 n ARG 73 N -0.76 2.06 -4.90 0.37 3.00 -1.26 -4.75 116.66 110.41 2kw4 n ARG 73 Ca 0.02 0.73 -0.26 0.00 -0.00 0.00 0.00 57.85 58.34 2kw4 n ARG 73 Cb 0.63 -2.37 -0.15 0.00 0.00 0.00 0.00 32.46 30.57 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 -0.31 1.47 0.00 5.15 -4.36 -1.26 -4.45 121.20 117.44 2kw4 s ILE 74 Ca 0.65 -0.79 0.00 0.00 -0.26 0.00 0.00 60.65 60.25 2kw4 s ILE 74 Cb -0.63 -1.22 0.00 0.00 1.25 0.00 0.00 42.46 41.86 2kw4 s ILE 74 CO 0.53 0.42 0.00 0.18 0.24 0.00 0.00 174.94 176.30 2kw4 n LEU 75 N 2.64 0.00 -4.58 0.37 4.32 -1.16 -4.62 117.00 113.97 2kw4 n LEU 75 Ca -0.15 0.00 -0.32 0.00 -0.02 0.00 0.00 56.01 55.52 2kw4 n LEU 75 Cb 0.54 0.00 -0.05 0.00 -1.62 0.00 0.00 43.42 42.29 2kw4 n LEU 75 CO 0.24 0.00 1.62 -1.00 -1.22 0.00 0.00 177.39 177.03 2kw4 s HIS 76 N 0.00 2.16 -0.36 -1.77 3.76 -1.26 -4.44 115.29 113.38 2kw4 s HIS 76 Ca 0.00 -0.05 0.02 0.00 -0.15 0.00 0.00 55.06 54.88 2kw4 s HIS 76 Cb 0.00 -4.18 0.29 0.00 1.11 0.00 0.00 32.58 29.80 2kw4 s HIS 76 CO 0.00 -1.34 1.25 -3.47 -0.85 0.00 0.00 174.74 170.32 2kw4 n ASP 77 N 12.94 -1.55 0.00 1.40 -0.08 -1.26 -4.86 116.55 123.14 2kw4 n ASP 77 Ca 0.46 -2.16 0.00 0.00 -1.51 0.00 0.00 54.79 51.58 2kw4 n ASP 77 Cb 0.46 1.11 0.00 0.00 2.34 0.00 0.00 41.12 45.03 2kw4 n ASP 77 CO 0.00 0.00 0.00 -1.22 0.12 0.00 0.00 177.20 176.10 2kw4 n TYR 78 N 1.07 0.00 -2.55 -0.67 4.01 -1.26 -4.59 117.16 113.16 2kw4 n TYR 78 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 2kw4 n TYR 78 Cb 0.72 -0.22 0.00 0.00 -0.31 0.00 0.00 39.34 39.52 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 -1.49 0.00 0.58 -0.72 0.00 -1.26 -0.55 120.51 117.07 2kw4 n ALA 79 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.51 2kw4 n ALA 79 Cb 0.00 0.00 0.34 0.00 0.00 0.00 0.00 19.45 19.79 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 0.00 -0.96 0.12 0.00 0.00 -0.96 -2.96 105.19 100.42 2kw4 n GLY 80 Ca 0.00 -0.06 -0.16 0.00 0.00 0.00 0.00 46.02 45.80 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 1.49 0.00 -0.61 1.08 -1.85 -3.23 117.51 114.39 2kw4 h ILE 81 Ca 0.00 -1.98 -0.01 0.00 -0.39 0.00 0.00 64.86 62.48 2kw4 h ILE 81 Cb 0.23 2.66 -0.00 0.00 -3.07 0.00 0.00 36.82 36.64 2kw4 h ILE 81 CO 0.00 0.56 -0.06 0.00 -0.69 0.00 0.00 178.15 177.96 2kw4 h ALA 82 N 0.30 1.01 0.46 1.87 0.00 -0.71 -0.93 119.26 121.25 2kw4 h ALA 82 Ca -0.05 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 2kw4 h ALA 82 Cb 1.12 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.91 2kw4 h ALA 82 CO 0.08 0.08 -0.22 0.35 0.00 0.00 0.00 179.25 179.53 2kw4 h PHE 83 N 0.00 -0.57 0.00 0.00 3.57 -1.57 -3.18 116.94 115.18 2kw4 h PHE 83 Ca -0.00 -0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.39 2kw4 h PHE 83 Cb 0.61 0.19 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 2kw4 h PHE 83 CO 0.00 -0.27 -0.51 0.11 -2.23 0.00 0.00 178.31 175.41 2kw4 h TRP 84 N -0.81 0.00 -0.66 0.41 0.09 -1.58 -3.27 115.95 110.13 2kw4 h TRP 84 Ca -0.06 0.00 0.19 0.00 0.09 0.00 0.00 58.89 59.11 2kw4 h TRP 84 Cb 0.56 0.00 -0.03 0.00 0.08 0.00 0.00 29.16 29.77 2kw4 h TRP 84 CO -0.01 0.42 0.54 0.00 0.09 0.00 0.00 178.44 179.49 2kw4 h ALA 85 N 1.58 2.52 -0.18 0.11 0.00 -1.15 0.27 119.26 122.42 2kw4 h ALA 85 Ca -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 2kw4 h ALA 85 Cb 1.34 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.16 2kw4 h ALA 85 CO 0.05 -0.88 -0.12 1.79 0.00 0.00 0.00 179.25 180.09 2kw4 h THR 86 N 0.00 1.19 -5.03 0.00 1.35 -1.60 -3.36 112.91 105.45 2kw4 h THR 86 Ca 0.31 -0.81 -0.31 0.00 -0.55 0.00 0.00 66.41 65.05 2kw4 h THR 86 Cb 1.39 1.19 0.12 0.00 -1.73 0.00 0.00 68.15 69.12 2kw4 h THR 86 CO -0.00 0.26 -0.59 0.61 -0.25 0.00 0.00 175.52 175.54 2kw4 n GLY 87 N -0.85 -0.27 0.39 5.82 0.00 0.95 -4.87 105.19 106.36 2kw4 n GLY 87 Ca -0.00 0.07 0.21 0.00 0.00 0.00 0.00 46.02 46.29 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 -2.04 0.00 -6.24 1.61 5.08 -1.81 -3.41 114.58 107.77 2kw4 h GLU 88 Ca -0.48 0.00 -0.56 0.00 -1.00 0.00 0.00 59.36 57.32 2kw4 h GLU 88 Cb 1.30 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.46 2kw4 h GLU 88 CO 0.45 0.00 -0.64 -1.58 -1.00 0.00 0.00 179.01 176.24 2kw4 s TRP 89 N -4.80 2.76 0.75 4.33 0.52 -1.26 -5.10 118.94 116.14 2kw4 s TRP 89 Ca -0.05 -0.20 -0.16 0.00 0.02 0.00 0.00 56.10 55.72 2kw4 s TRP 89 Cb 0.18 -1.25 -0.04 0.00 -1.15 0.00 0.00 33.47 31.20 2kw4 s TRP 89 CO 0.64 0.59 0.40 1.63 0.02 0.00 0.00 176.95 180.23 2kw4 n LYS 90 N -0.76 0.20 -0.20 4.98 5.02 -1.26 -4.63 118.16 121.50 2kw4 n LYS 90 Ca -0.07 0.11 0.29 0.00 -2.02 0.00 0.00 58.31 56.61 2kw4 n LYS 90 Cb 0.58 -1.74 0.72 0.00 -0.02 0.00 0.00 35.03 34.57 2kw4 n LYS 90 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kw4 h ALA 91 N -0.51 2.86 -0.75 7.82 0.00 -1.92 0.16 119.26 126.93 2kw4 h ALA 91 Ca -0.45 -0.03 0.22 0.00 0.00 0.00 0.00 54.91 54.65 2kw4 h ALA 91 Cb 1.35 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.17 2kw4 h ALA 91 CO 0.41 -1.13 0.62 -0.22 0.00 0.00 0.00 179.25 178.93 2kw4 h LYS 92 N 0.02 0.00 -5.58 0.00 3.64 -1.91 -3.41 116.57 109.32 2kw4 h LYS 92 Ca 0.45 0.00 -0.56 0.00 -1.27 0.00 0.00 60.65 59.27 2kw4 h LYS 92 Cb 1.77 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.55 2kw4 h LYS 92 CO -0.01 0.00 1.58 -1.71 -2.27 0.00 0.00 179.45 177.04 2kw4 n ASN 93 N -4.01 1.59 -0.78 4.20 4.05 0.56 -4.61 115.26 116.26 2kw4 n ASN 93 Ca 0.15 0.08 0.05 0.00 0.45 0.00 0.00 54.58 55.30 2kw4 n ASN 93 Cb 0.89 -1.24 -0.01 0.00 1.23 0.00 0.00 39.78 40.65 2kw4 n ASN 93 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 2kw4 n GLU 94 N 8.51 -0.69 -0.57 1.20 1.02 -1.26 -3.79 120.64 125.06 2kw4 n GLU 94 Ca 0.48 0.45 0.05 0.00 -0.02 0.00 0.00 57.16 58.13 2kw4 n GLU 94 Cb 0.26 -0.84 0.27 0.00 -0.02 0.00 0.00 31.44 31.10 2kw4 n GLU 94 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 2kw4 n PHE 95 N -1.94 1.32 0.13 -0.32 3.01 -1.26 -4.39 117.46 114.02 2kw4 n PHE 95 Ca 0.00 -0.47 0.19 0.00 1.01 0.00 0.00 57.45 58.18 2kw4 n PHE 95 Cb 0.16 -0.33 0.77 0.00 -0.01 0.00 0.00 39.48 40.07 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 2.76 0.43 -0.68 4.37 1.35 -1.83 -1.85 112.91 117.46 2kw4 h THR 96 Ca 0.00 0.00 0.15 0.00 -0.55 0.00 0.00 66.41 66.01 2kw4 h THR 96 Cb 1.40 0.72 -0.11 0.00 -1.73 0.00 0.00 68.15 68.43 2kw4 h THR 96 CO 0.29 0.00 0.08 1.56 -0.25 0.00 0.00 175.52 177.20 2kw4 h GLN 97 N 0.00 0.17 -0.58 4.72 4.20 -1.66 -0.07 115.11 121.89 2kw4 h GLN 97 Ca 0.16 -0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.86 2kw4 h GLN 97 Cb 0.85 -0.04 -0.03 0.00 0.30 0.00 0.00 27.48 28.56 2kw4 h GLN 97 CO -0.00 0.11 0.39 0.00 -0.67 0.00 0.00 178.83 178.66 2kw4 h ALA 98 N 1.60 0.74 -0.81 3.87 0.00 -1.62 -1.98 119.26 121.06 2kw4 h ALA 98 Ca 0.37 -0.04 0.18 0.00 0.00 0.00 0.00 54.91 55.43 2kw4 h ALA 98 Cb 0.62 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.12 2kw4 h ALA 98 CO -0.53 0.17 0.55 1.88 0.00 0.00 0.00 179.25 181.31 2kw4 h TYR 99 N 0.79 0.41 0.00 0.00 0.05 -1.13 0.32 116.97 117.41 2kw4 h TYR 99 Ca 0.21 0.01 -0.12 0.00 0.05 0.00 0.00 58.73 58.89 2kw4 h TYR 99 Cb -0.09 -0.13 -0.02 0.00 1.01 0.00 0.00 36.73 37.51 2kw4 h TYR 99 CO -0.03 0.13 -0.56 0.00 -1.05 0.00 0.00 178.16 176.64 2kw4 h ALA 100 N 1.63 0.98 -0.06 3.88 0.00 -0.94 -3.17 119.26 121.59 2kw4 h ALA 100 Ca 0.41 -0.51 -0.12 0.00 0.00 0.00 0.00 54.91 54.68 2kw4 h ALA 100 Cb 1.09 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.80 2kw4 h ALA 100 CO -0.12 0.71 -0.45 0.87 0.00 0.00 0.00 179.25 180.26 2kw4 h LYS 101 N 0.00 0.40 0.00 0.00 1.79 -0.23 -3.10 116.57 115.43 2kw4 h LYS 101 Ca -0.01 -0.36 0.00 0.00 -2.18 0.00 0.00 60.65 58.11 2kw4 h LYS 101 Cb 1.05 0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.78 2kw4 h LYS 101 CO 0.07 1.01 0.08 -0.07 -1.08 0.00 0.00 179.45 179.46 2kw4 h LEU 102 N -0.08 0.00 0.14 2.94 3.38 -1.30 -2.98 115.31 117.41 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 1.12 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.86 2kw4 h LEU 102 CO 0.09 0.00 -0.20 -0.03 0.09 0.00 0.00 178.44 178.39 2kw4 h MET 103 N 0.00 -0.34 -0.64 1.13 4.05 -1.52 -2.13 114.93 115.47 2kw4 h MET 103 Ca 0.00 0.02 0.12 0.00 -0.28 0.00 0.00 59.70 59.56 2kw4 h MET 103 Cb 0.16 0.08 -0.04 0.00 -0.80 0.00 0.00 31.60 31.00 2kw4 h MET 103 CO 0.00 -0.23 0.43 -0.97 0.23 0.00 0.00 176.91 176.38 2kw4 h ASN 104 N -0.36 0.34 -0.41 1.39 -1.24 -1.70 0.29 115.58 113.89 2kw4 h ASN 104 Ca -0.02 0.01 0.08 0.00 0.71 0.00 0.00 56.30 57.08 2kw4 h ASN 104 Cb 0.32 -0.06 -0.07 0.00 0.73 0.00 0.00 38.32 39.25 2kw4 h ASN 104 CO -0.06 0.19 -0.04 -0.61 -1.29 0.00 0.00 177.43 175.62 2kw4 h GLN 105 N 0.37 0.06 -0.25 6.67 -0.00 -1.41 -2.56 115.11 117.98 2kw4 h GLN 105 Ca 0.31 -0.00 -0.14 0.00 -0.00 0.00 0.00 58.65 58.82 2kw4 h GLN 105 Cb 0.70 -0.01 -0.08 0.00 0.00 0.00 0.00 27.48 28.08 2kw4 h GLN 105 CO -0.08 0.04 -0.23 2.48 0.00 0.00 0.00 178.83 181.04 2kw4 n TYR 106 N -5.24 0.79 -2.97 3.99 0.18 -0.71 -5.01 117.16 108.18 2kw4 n TYR 106 Ca 0.03 -1.61 -0.41 0.00 1.88 0.00 0.00 57.90 57.80 2kw4 n TYR 106 Cb 0.22 -0.42 -0.04 0.00 -0.38 0.00 0.00 39.34 38.72 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 -3.27 4.38 0.00 -3.48 3.00 0.95 -4.39 118.95 116.14 2kw4 s ARG 107 Ca 0.43 0.95 0.00 0.00 -1.00 0.00 0.00 55.73 56.11 2kw4 s ARG 107 Cb 0.40 -3.51 0.00 0.00 0.00 0.00 0.00 34.95 31.84 2kw4 s ARG 107 CO -0.03 -0.12 0.00 0.41 0.00 0.00 0.00 175.30 175.57 2kw4 n GLY 108 N 3.28 0.23 0.07 8.12 0.00 -1.26 -4.97 105.19 110.66 2kw4 n GLY 108 Ca 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.96 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 -4.66 -0.61 -0.00 -1.26 -5.05 119.36 108.63 2kw4 n ILE 109 Ca 0.00 -0.45 -0.32 0.00 -0.00 0.00 0.00 62.75 61.98 2kw4 n ILE 109 Cb 0.00 -0.81 -0.07 0.00 -0.00 0.00 0.00 39.64 38.76 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 1.89 -0.12 4.28 1.13 -1.26 -4.38 117.35 116.59 2kw4 s TYR 110 Ca -0.11 -0.92 -0.14 0.00 -1.41 0.00 0.00 57.07 54.49 2kw4 s TYR 110 Cb 0.04 -1.66 0.04 0.00 -1.10 0.00 0.00 41.96 39.28 2kw4 s TYR 110 CO 0.44 0.17 0.37 -1.12 -2.51 0.00 0.00 175.55 172.91 2kw4 s SER 111 N -3.91 -0.37 0.29 -0.18 0.01 -1.26 -4.98 113.70 103.30 2kw4 s SER 111 Ca 0.11 0.66 -0.14 0.00 1.31 0.00 0.00 55.95 57.88 2kw4 s SER 111 Cb 0.02 0.70 0.01 0.00 0.21 0.00 0.00 66.02 66.96 2kw4 s SER 111 CO 0.06 -0.18 0.59 -0.36 0.41 0.00 0.00 173.24 173.75 2kw4 s PHE 112 N -0.05 0.26 0.58 2.43 0.40 -1.26 -2.97 117.98 117.37 2kw4 s PHE 112 Ca -0.02 -0.67 -0.16 0.00 -0.60 0.00 0.00 56.93 55.48 2kw4 s PHE 112 Cb -0.03 0.39 -0.04 0.00 0.51 0.00 0.00 43.02 43.85 2kw4 s PHE 112 CO 0.01 -1.16 1.04 -2.00 0.70 0.00 0.00 175.22 173.82 2kw4 s GLU 113 N -3.65 3.45 0.17 0.44 2.12 -1.26 -4.95 118.70 115.02 2kw4 s GLU 113 Ca 0.19 1.13 -0.34 0.00 0.36 0.00 0.00 54.97 56.32 2kw4 s GLU 113 Cb -0.03 -2.05 -0.15 0.00 0.26 0.00 0.00 34.13 32.16 2kw4 s GLU 113 CO 0.10 -0.70 1.34 1.17 -0.54 0.00 0.00 175.26 176.63 2kw4 n LYS 114 N -1.99 1.56 -4.69 4.30 4.81 -1.26 -4.96 118.16 115.92 2kw4 n LYS 114 Ca 0.08 0.56 -0.28 0.00 -0.87 0.00 0.00 58.31 57.80 2kw4 n LYS 114 Cb 0.53 -2.18 -0.14 0.00 0.02 0.00 0.00 35.03 33.26 2kw4 n LYS 114 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 2kw4 s VAL 115 N 0.20 2.01 0.00 3.15 -7.23 -1.26 -4.34 120.40 112.93 2kw4 s VAL 115 Ca 0.76 -1.42 0.00 0.00 -1.81 0.00 0.00 61.98 59.50 2kw4 s VAL 115 Cb -0.79 -1.74 0.00 0.00 0.56 0.00 0.00 36.38 34.40 2kw4 s VAL 115 CO 0.48 0.24 0.00 0.29 -0.31 0.00 0.00 175.10 175.80 2kw4 n LYS 116 N 1.58 0.00 -3.65 4.82 4.76 -1.26 -4.73 118.16 119.68 2kw4 n LYS 116 Ca -0.17 0.00 -0.00 0.00 -2.87 0.00 0.00 58.31 55.27 2kw4 n LYS 116 Cb 0.53 0.00 -0.06 0.00 -1.84 0.00 0.00 35.03 33.65 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 -2.48 -0.21 7.82 0.00 -1.26 -2.27 121.76 121.37 2kw4 s ALA 117 Ca 0.00 1.90 -0.33 0.00 0.00 0.00 0.00 51.96 53.53 2kw4 s ALA 117 Cb 0.00 -1.89 0.15 0.00 0.00 0.00 0.00 23.12 21.38 2kw4 s ALA 117 CO 0.00 -0.25 1.21 -1.58 0.00 0.00 0.00 175.76 175.14 2kw4 s HIS 118 N 0.72 -0.15 1.08 0.00 5.04 -1.25 -4.13 115.29 116.60 2kw4 s HIS 118 Ca -0.03 0.17 -0.19 0.00 -1.54 0.00 0.00 55.06 53.47 2kw4 s HIS 118 Cb -0.03 0.50 0.06 0.00 0.04 0.00 0.00 32.58 33.14 2kw4 s HIS 118 CO -0.12 -0.19 -0.11 -1.13 -2.34 0.00 0.00 174.74 170.85 2kw4 n SER 119 N 0.19 -2.50 -1.18 9.88 3.41 -1.26 -4.80 113.62 117.36 2kw4 n SER 119 Ca -0.02 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.57 2kw4 n SER 119 Cb 0.58 -0.95 0.00 0.00 -0.26 0.00 0.00 64.21 63.59 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 2.13 3.50 0.00 5.00 0.00 -1.26 -4.49 105.19 110.07 2kw4 n GLY 120 Ca 0.01 -2.11 0.00 0.00 0.00 0.00 0.00 46.02 43.92 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 -1.27 0.00 -0.18 1.61 5.15 -1.26 -4.98 115.26 114.32 2kw4 n ASN 121 Ca 0.00 -0.87 0.12 0.00 -0.60 0.00 0.00 54.58 53.22 2kw4 n ASN 121 Cb 0.00 0.00 0.60 0.00 -0.53 0.00 0.00 39.78 39.85 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 1.24 -0.07 1.20 0.28 -1.26 -3.94 120.64 118.09 2kw4 n GLU 122 Ca 0.00 -0.36 0.24 0.00 -0.16 0.00 0.00 57.16 56.88 2kw4 n GLU 122 Cb 0.00 -1.39 0.70 0.00 1.43 0.00 0.00 31.44 32.19 2kw4 n GLU 122 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 177.13 177.71 2kw4 h PHE 123 N 0.78 0.00 -0.12 -1.84 -1.00 -1.94 0.89 116.94 113.71 2kw4 h PHE 123 Ca 0.00 0.00 -0.21 0.00 2.81 0.00 0.00 57.97 60.57 2kw4 h PHE 123 Cb 0.17 0.00 0.01 0.00 3.61 0.00 0.00 35.95 39.73 2kw4 h PHE 123 CO 0.02 0.00 -0.77 -2.95 -1.61 0.00 0.00 178.31 173.00 2kw4 h ASN 124 N 0.00 0.79 -0.28 2.17 7.08 -1.83 -2.51 115.58 120.99 2kw4 h ASN 124 Ca 0.32 -0.52 0.08 0.00 -3.08 0.00 0.00 56.30 53.10 2kw4 h ASN 124 Cb 1.30 -0.23 -0.01 0.00 -2.08 0.00 0.00 38.32 37.29 2kw4 h ASN 124 CO -0.00 1.30 0.34 0.44 -2.08 0.00 0.00 177.43 177.43 2kw4 h ASP 125 N 0.45 0.00 -0.87 6.14 3.32 -1.09 -0.66 116.42 123.71 2kw4 h ASP 125 Ca -0.05 0.00 0.20 0.00 0.02 0.00 0.00 57.03 57.20 2kw4 h ASP 125 Cb 1.38 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 40.87 2kw4 h ASP 125 CO 0.15 0.00 0.58 0.22 -1.72 0.00 0.00 179.24 178.47 2kw4 h TYR 126 N 0.00 0.46 -0.21 4.55 5.03 -1.49 0.27 116.97 125.58 2kw4 h TYR 126 Ca 0.13 0.01 0.06 0.00 2.58 0.00 0.00 58.73 61.52 2kw4 h TYR 126 Cb 0.81 -0.14 -0.01 0.00 1.55 0.00 0.00 36.73 38.94 2kw4 h TYR 126 CO 0.00 0.13 0.28 -0.39 -1.32 0.00 0.00 178.16 176.86 2kw4 h VAL 127 N 0.35 0.33 0.03 1.81 -1.51 -1.33 -1.88 116.25 114.05 2kw4 h VAL 127 Ca 0.45 0.00 0.02 0.00 -1.23 0.00 0.00 66.70 65.94 2kw4 h VAL 127 Cb 1.18 0.76 -0.03 0.00 -2.13 0.00 0.00 31.29 31.08 2kw4 h VAL 127 CO -0.15 0.00 -0.15 0.44 -1.23 0.00 0.00 177.57 176.48 2kw4 h ASP 128 N 0.00 -0.43 -0.20 4.19 3.32 -0.66 0.25 116.42 122.89 2kw4 h ASP 128 Ca 0.10 0.06 -0.18 0.00 0.02 0.00 0.00 57.03 57.02 2kw4 h ASP 128 Cb 0.66 0.18 0.01 0.00 0.22 0.00 0.00 39.33 40.40 2kw4 h ASP 128 CO -0.00 -0.21 -0.59 -0.03 -1.72 0.00 0.00 179.24 176.68 2kw4 h MET 129 N -0.27 0.75 0.06 3.56 4.05 -1.52 -3.11 114.93 118.45 2kw4 h MET 129 Ca 0.04 -0.54 0.01 0.00 -0.28 0.00 0.00 59.70 58.93 2kw4 h MET 129 Cb 0.32 0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 31.19 2kw4 h MET 129 CO -0.13 1.16 -0.14 -0.22 0.23 0.00 0.00 176.91 177.82 2kw4 h LYS 130 N 0.48 -0.26 -0.89 0.39 3.11 -1.26 -2.04 116.57 116.09 2kw4 h LYS 130 Ca -0.02 0.02 0.16 0.00 -2.81 0.00 0.00 60.65 58.00 2kw4 h LYS 130 Cb 1.21 0.06 -0.07 0.00 -1.00 0.00 0.00 32.23 32.43 2kw4 h LYS 130 CO 0.13 -0.17 0.58 0.00 -2.81 0.00 0.00 179.45 177.17 2kw4 h ALA 131 N 0.62 1.94 -0.78 5.00 0.00 -0.56 0.80 119.26 126.28 2kw4 h ALA 131 Ca 0.03 0.02 0.21 0.00 0.00 0.00 0.00 54.91 55.17 2kw4 h ALA 131 Cb 0.30 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 2kw4 h ALA 131 CO -0.09 -0.20 0.55 -0.22 0.00 0.00 0.00 179.25 179.28 2kw4 h LYS 132 N 0.60 0.10 0.02 0.00 3.64 -1.29 0.17 116.57 119.80 2kw4 h LYS 132 Ca 0.46 -0.01 -0.22 0.00 -1.27 0.00 0.00 60.65 59.61 2kw4 h LYS 132 Cb 0.86 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.66 2kw4 h LYS 132 CO -0.20 0.07 -0.96 0.77 -2.27 0.00 0.00 179.45 176.85 2kw4 h SER 133 N 0.10 0.46 -0.08 4.20 0.02 -0.85 -2.91 113.55 114.50 2kw4 h SER 133 Ca 0.38 -0.38 -0.01 0.00 -0.84 0.00 0.00 61.79 60.93 2kw4 h SER 133 Cb 1.34 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.73 2kw4 h SER 133 CO -0.04 1.19 0.02 0.00 -1.14 0.00 0.00 176.83 176.85 2kw4 h ALA 134 N 0.77 1.78 0.02 3.77 0.00 -0.63 -2.99 119.26 121.97 2kw4 h ALA 134 Ca -0.08 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 2kw4 h ALA 134 Cb 1.60 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.33 2kw4 h ALA 134 CO 0.16 0.18 -0.01 -0.07 0.00 0.00 0.00 179.25 179.51 2kw4 h LEU 135 N 0.19 -0.02 0.00 0.00 3.38 -1.46 -3.49 115.31 113.91 2kw4 h LEU 135 Ca 0.05 -0.75 0.00 0.00 0.09 0.00 0.00 57.88 57.27 2kw4 h LEU 135 Cb 0.11 0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2kw4 h LEU 135 CO -0.00 0.80 0.00 0.61 0.09 0.00 0.00 178.44 179.94 2kw4 n GLY 136 N 1.30 0.99 3.79 0.83 0.00 -1.11 -5.12 105.19 105.87 2kw4 n GLY 136 Ca -0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.60 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 -1.79 3.57 0.52 -0.61 -1.09 -1.18 -5.05 121.20 115.56 2kw4 s ILE 137 Ca 0.00 0.84 -0.01 0.00 -2.23 0.00 0.00 60.65 59.25 2kw4 s ILE 137 Cb 0.00 -3.33 0.01 0.00 -1.58 0.00 0.00 42.46 37.57 2kw4 s ILE 137 CO 0.00 -0.35 0.76 -0.13 -1.23 0.00 0.00 174.94 174.00 2kw4 s ARG 138 N -3.73 2.87 -0.06 2.79 0.52 -1.26 -4.99 118.95 115.09 2kw4 s ARG 138 Ca 0.67 -0.44 -0.20 0.00 -0.52 0.00 0.00 55.73 55.24 2kw4 s ARG 138 Cb -0.18 -2.46 0.06 0.00 0.52 0.00 0.00 34.95 32.89 2kw4 s ARG 138 CO 0.32 -0.52 0.88 -0.40 0.02 0.00 0.00 175.30 175.60 2kw4 n ASP 139 N -2.29 -0.65 -4.97 0.23 5.68 -1.26 -5.17 116.55 108.10 2kw4 n ASP 139 Ca 0.04 -1.02 -0.21 0.00 -0.50 0.00 0.00 54.79 53.11 2kw4 n ASP 139 Cb 0.58 0.99 -0.01 0.00 -1.14 0.00 0.00 41.12 41.53 2kw4 n ASP 139 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 2kw4 s LEU 140 N 0.00 4.17 0.32 -2.12 0.20 -1.26 -5.05 118.68 114.94 2kw4 s LEU 140 Ca 0.21 0.01 -0.28 0.00 0.69 0.00 0.00 54.13 54.76 2kw4 s LEU 140 Cb -0.00 -2.86 -0.13 0.00 -0.43 0.00 0.00 46.19 42.78 2kw4 s LEU 140 CO -0.02 -0.22 1.29 -1.84 -0.29 0.00 0.00 176.35 175.27 2kw4 n GLU 141 N -1.53 2.08 -3.59 1.98 0.28 -1.26 -4.99 120.64 113.62 2kw4 n GLU 141 Ca -0.06 0.73 -0.06 0.00 -0.16 0.00 0.00 57.16 57.61 2kw4 n GLU 141 Cb 0.57 -2.31 -0.03 0.00 1.43 0.00 0.00 31.44 31.10 2kw4 n GLU 141 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 177.13 175.39 2kw4 s HIS 142 N -0.94 -0.21 0.37 -1.84 2.46 -1.26 -5.19 115.29 108.68 2kw4 s HIS 142 Ca 0.57 0.25 -0.11 0.00 0.47 0.00 0.00 55.06 56.25 2kw4 s HIS 142 Cb -0.59 0.50 0.04 0.00 -0.13 0.00 0.00 32.58 32.40 2kw4 s HIS 142 CO 0.60 -0.26 0.68 -1.58 -2.47 0.00 0.00 174.74 171.71 2kw4 s HIS 143 N -1.88 0.47 0.03 3.88 2.46 -1.26 -5.19 115.29 113.80 2kw4 s HIS 143 Ca 0.05 -0.99 -0.24 0.00 0.47 0.00 0.00 55.06 54.36 2kw4 s HIS 143 Cb -0.01 0.51 0.08 0.00 -0.13 0.00 0.00 32.58 33.03 2kw4 s HIS 143 CO -0.04 -1.42 1.10 -2.39 -2.47 0.00 0.00 174.74 169.52 2kw4 n HIS 144 N -0.55 -0.60 -3.62 3.88 1.44 -1.26 -5.19 115.22 109.32 2kw4 n HIS 144 Ca -0.05 -0.78 -0.03 0.00 -2.01 0.00 0.00 57.72 54.85 2kw4 n HIS 144 Cb 0.60 0.36 -0.02 0.00 0.12 0.00 0.00 29.99 31.06 2kw4 n HIS 144 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2kw4 s HIS 145 N -2.21 -0.06 -0.08 -1.40 2.46 -1.26 -5.19 115.29 107.55 2kw4 s HIS 145 Ca 0.26 0.03 -0.32 0.00 0.47 0.00 0.00 55.06 55.49 2kw4 s HIS 145 Cb -0.01 0.51 0.13 0.00 -0.13 0.00 0.00 32.58 33.08 2kw4 s HIS 145 CO 0.01 -0.10 1.33 -1.58 -2.47 0.00 0.00 174.74 171.94 2kw4 s HIS 146 N -2.19 -0.04 0.00 3.88 2.46 -1.26 -5.40 115.29 112.74 2kw4 s HIS 146 Ca 0.11 -0.03 0.00 0.00 0.47 0.00 0.00 55.06 55.62 2kw4 s HIS 146 Cb -0.00 0.53 0.00 0.00 -0.13 0.00 0.00 32.58 32.97 2kw4 s HIS 146 CO -0.03 -0.17 0.06 1.58 -2.47 0.00 0.00 174.74 173.71