#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kw4 n ASP 2 N 0.00 -0.75 -1.08 6.12 8.00 -1.26 -4.41 116.55 123.16 2kw4 n ASP 2 Ca 0.00 -1.27 0.00 0.00 0.71 0.00 0.00 54.79 54.23 2kw4 n ASP 2 Cb 0.00 -0.86 0.00 0.00 -0.02 0.00 0.00 41.12 40.24 2kw4 n ASP 2 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 2kw4 n ASP 3 N -4.09 0.32 -0.68 -2.24 5.75 -1.26 -0.09 116.55 114.26 2kw4 n ASP 3 Ca 0.14 -0.94 -0.02 0.00 -0.01 0.00 0.00 54.79 53.96 2kw4 n ASP 3 Cb 0.49 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.57 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 -3.28 0.11 1.85 -1.26 -4.74 116.66 109.34 2kw4 n ARG 4 Ca 0.00 -0.44 -0.33 0.00 -1.00 0.00 0.00 57.85 56.08 2kw4 n ARG 4 Cb 0.00 0.09 -0.06 0.00 -1.05 0.00 0.00 32.46 31.45 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 4.80 0.00 8.89 -4.23 -1.26 -4.98 115.64 118.86 2kw4 s THR 5 Ca 0.01 0.78 0.04 0.00 -1.18 0.00 0.00 61.69 61.34 2kw4 s THR 5 Cb 0.02 -3.66 0.06 0.00 1.34 0.00 0.00 72.50 70.25 2kw4 s THR 5 CO -0.01 -0.01 0.92 -0.62 -0.54 0.00 0.00 174.62 174.36 2kw4 n GLU 6 N 0.08 0.00 -4.42 3.99 1.02 -1.26 -4.95 120.64 115.10 2kw4 n GLU 6 Ca -0.00 -0.93 -0.24 0.00 -0.02 0.00 0.00 57.16 55.96 2kw4 n GLU 6 Cb 0.52 -0.28 -0.11 0.00 -0.02 0.00 0.00 31.44 31.56 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 2.16 0.62 -0.32 2.02 -1.26 -5.00 117.35 115.57 2kw4 s TYR 7 Ca 0.05 -0.39 -0.18 0.00 -0.37 0.00 0.00 57.07 56.19 2kw4 s TYR 7 Cb 0.05 -1.01 -0.07 0.00 -0.40 0.00 0.00 41.96 40.54 2kw4 s TYR 7 CO -0.02 0.54 0.59 -3.47 -1.57 0.00 0.00 175.55 171.62 2kw4 n ASP 8 N -0.13 -0.81 -4.84 2.29 -0.08 -1.26 -4.51 116.55 107.21 2kw4 n ASP 8 Ca -0.09 0.70 -0.37 0.00 -1.51 0.00 0.00 54.79 53.52 2kw4 n ASP 8 Cb 0.58 -1.22 -0.06 0.00 2.34 0.00 0.00 41.12 42.76 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 -1.74 4.90 -1.18 5.18 1.01 -1.26 -4.16 120.40 123.15 2kw4 s VAL 9 Ca 0.69 0.89 -0.23 0.00 0.00 0.00 0.00 61.98 63.33 2kw4 s VAL 9 Cb -0.41 -3.76 -0.09 0.00 0.00 0.00 0.00 36.38 32.12 2kw4 s VAL 9 CO 0.54 0.41 1.94 -0.47 0.00 0.00 0.00 175.10 177.52 2kw4 s TYR 10 N -1.27 1.95 0.39 5.22 5.04 -1.26 -4.86 117.35 122.56 2kw4 s TYR 10 Ca 0.31 0.48 0.04 0.00 -2.44 0.00 0.00 57.07 55.47 2kw4 s TYR 10 Cb -0.16 -4.00 -0.03 0.00 0.35 0.00 0.00 41.96 38.12 2kw4 s TYR 10 CO 0.18 -1.21 0.15 0.95 -1.34 0.00 0.00 175.55 174.28 2kw4 s THR 11 N 11.06 0.52 -0.05 4.34 -4.23 -1.26 -3.40 115.64 122.62 2kw4 s THR 11 Ca 0.68 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 59.15 2kw4 s THR 11 Cb -0.01 -2.38 0.02 0.00 1.34 0.00 0.00 72.50 71.47 2kw4 s THR 11 CO 0.13 0.00 0.08 0.47 -0.54 0.00 0.00 174.62 174.76 2kw4 n ASP 12 N -1.30 -5.35 0.00 3.99 8.00 -1.14 -4.84 116.55 115.90 2kw4 n ASP 12 Ca -0.04 1.39 0.00 0.00 0.71 0.00 0.00 54.79 56.85 2kw4 n ASP 12 Cb 0.65 -4.54 0.00 0.00 -0.02 0.00 0.00 41.12 37.21 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 1.49 0.54 1.20 0.44 0.00 -1.26 -4.67 105.19 102.92 2kw4 n GLY 13 Ca -0.14 -1.82 0.10 0.00 0.00 0.00 0.00 46.02 44.15 2kw4 n GLY 13 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kw4 n SER 14 N 0.00 -6.48 -3.61 1.61 3.41 -1.26 -4.42 113.62 102.87 2kw4 n SER 14 Ca 0.00 1.29 0.00 0.00 -0.26 0.00 0.00 58.87 59.90 2kw4 n SER 14 Cb 0.00 -3.98 -0.01 0.00 -0.26 0.00 0.00 64.21 59.96 2kw4 n SER 14 CO 0.00 0.00 0.00 -0.72 -0.16 0.00 0.00 175.04 174.16 2kw4 s TYR 15 N -4.42 -0.05 -0.14 7.33 -0.85 -1.26 -4.13 117.35 113.83 2kw4 s TYR 15 Ca 0.00 -0.01 -0.04 0.00 -0.52 0.00 0.00 57.07 56.50 2kw4 s TYR 15 Cb 0.00 0.53 0.06 0.00 0.38 0.00 0.00 41.96 42.93 2kw4 s TYR 15 CO 0.00 -0.18 0.13 0.54 -1.52 0.00 0.00 175.55 174.52 2kw4 s VAL 16 N -2.31 -0.18 0.00 -3.49 0.11 -1.26 -4.98 120.40 108.30 2kw4 s VAL 16 Ca 0.13 0.04 0.00 0.00 -2.93 0.00 0.00 61.98 59.22 2kw4 s VAL 16 Cb 0.03 -0.48 0.00 0.00 -1.53 0.00 0.00 36.38 34.40 2kw4 s VAL 16 CO -0.04 -0.11 0.00 -3.20 -3.33 0.00 0.00 175.10 168.42 2kw4 n ASN 17 N 5.30 0.00 -0.58 3.54 2.85 -1.26 -2.23 115.26 122.88 2kw4 n ASN 17 Ca -0.06 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.39 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 0.29 2.26 8.20 0.00 -1.26 -5.15 105.19 109.53 2kw4 n GLY 18 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 2kw4 n GLY 18 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2kw4 n GLN 19 N 0.00 1.03 -4.21 1.61 6.02 -0.95 -5.13 117.38 115.75 2kw4 n GLN 19 Ca -0.09 -2.07 -0.35 0.00 -0.01 0.00 0.00 57.00 54.48 2kw4 n GLN 19 Cb 0.42 0.25 -0.09 0.00 1.02 0.00 0.00 30.24 31.83 2kw4 n GLN 19 CO 0.00 0.00 0.00 1.52 -1.01 0.00 0.00 177.06 177.57 2kw4 s TYR 20 N -1.66 3.23 0.14 1.08 1.13 -1.26 -4.09 117.35 115.92 2kw4 s TYR 20 Ca 0.17 0.14 0.00 0.00 -1.41 0.00 0.00 57.07 55.97 2kw4 s TYR 20 Cb -0.01 -1.91 -0.04 0.00 -1.10 0.00 0.00 41.96 38.89 2kw4 s TYR 20 CO 0.11 0.35 0.02 0.00 -2.51 0.00 0.00 175.55 173.51 2kw4 s ALA 21 N -0.37 1.05 -0.07 9.51 0.00 -1.26 -3.35 121.76 127.26 2kw4 s ALA 21 Ca 0.08 -1.49 -0.03 0.00 0.00 0.00 0.00 51.96 50.51 2kw4 s ALA 21 Cb -0.12 0.64 0.04 0.00 0.00 0.00 0.00 23.12 23.68 2kw4 s ALA 21 CO 0.02 -0.39 0.17 1.67 0.00 0.00 0.00 175.76 177.23 2kw4 s TRP 22 N -3.84 -0.20 0.35 0.00 -2.14 -0.87 -4.41 118.94 107.83 2kw4 s TRP 22 Ca 0.22 0.55 0.04 0.00 2.66 0.00 0.00 56.10 59.57 2kw4 s TRP 22 Cb 0.07 -0.05 -0.04 0.00 -3.10 0.00 0.00 33.47 30.35 2kw4 s TRP 22 CO 0.01 -0.18 0.13 0.00 -2.66 0.00 0.00 176.95 174.25 2kw4 s ALA 23 N 1.16 2.43 0.25 2.67 0.00 -1.26 -2.62 121.76 124.38 2kw4 s ALA 23 Ca -0.09 -1.60 -0.22 0.00 0.00 0.00 0.00 51.96 50.06 2kw4 s ALA 23 Cb -0.11 0.90 0.04 0.00 0.00 0.00 0.00 23.12 23.95 2kw4 s ALA 23 CO -0.06 -0.40 0.80 1.52 0.00 0.00 0.00 175.76 177.61 2kw4 s TYR 24 N -3.39 -0.14 -0.17 0.00 -0.85 -1.22 -4.29 117.35 107.30 2kw4 s TYR 24 Ca 0.31 -0.29 -0.01 0.00 -0.52 0.00 0.00 57.07 56.55 2kw4 s TYR 24 Cb 0.05 0.70 -0.01 0.00 0.38 0.00 0.00 41.96 43.08 2kw4 s TYR 24 CO 0.16 -1.15 -0.11 0.00 -1.52 0.00 0.00 175.55 172.93 2kw4 s ALA 25 N -3.58 2.66 -0.06 9.51 0.00 -1.25 -4.53 121.76 124.51 2kw4 s ALA 25 Ca 0.12 -1.02 0.01 0.00 0.00 0.00 0.00 51.96 51.07 2kw4 s ALA 25 Cb -0.05 -1.39 -0.03 0.00 0.00 0.00 0.00 23.12 21.66 2kw4 s ALA 25 CO 0.06 -0.05 -0.08 -0.06 0.00 0.00 0.00 175.76 175.63 2kw4 s PHE 26 N 0.84 2.90 -0.09 0.00 0.40 -1.23 -4.87 117.98 115.94 2kw4 s PHE 26 Ca -0.03 -0.00 -0.04 0.00 -0.60 0.00 0.00 56.93 56.26 2kw4 s PHE 26 Cb -0.15 -1.70 0.04 0.00 0.51 0.00 0.00 43.02 41.73 2kw4 s PHE 26 CO 0.00 0.31 0.19 0.08 0.70 0.00 0.00 175.22 176.51 2kw4 s VAL 27 N -0.80 -0.09 -0.05 -0.44 1.01 -1.26 -2.78 120.40 115.99 2kw4 s VAL 27 Ca 0.12 0.19 0.04 0.00 0.00 0.00 0.00 61.98 62.34 2kw4 s VAL 27 Cb -0.11 -0.31 -0.00 0.00 0.00 0.00 0.00 36.38 35.95 2kw4 s VAL 27 CO 0.01 0.08 -0.18 -0.54 0.00 0.00 0.00 175.10 174.47 2kw4 s LYS 28 N 1.39 1.97 -0.36 2.72 -0.14 0.90 -4.66 119.74 121.56 2kw4 s LYS 28 Ca -0.07 -0.66 0.00 0.00 -1.36 0.00 0.00 55.97 53.88 2kw4 s LYS 28 Cb -0.11 -1.68 0.00 0.00 -1.68 0.00 0.00 37.83 34.36 2kw4 s LYS 28 CO -0.07 0.24 0.00 -3.47 -0.76 0.00 0.00 175.35 171.29 2kw4 n ASP 29 N 3.19 -4.86 0.00 2.83 -0.08 0.86 -2.03 116.55 116.46 2kw4 n ASP 29 Ca -0.18 0.08 0.00 0.00 -1.51 0.00 0.00 54.79 53.18 2kw4 n ASP 29 Cb 0.53 -2.66 0.00 0.00 2.34 0.00 0.00 41.12 41.33 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 -0.64 0.97 3.32 0.27 0.00 -1.26 -4.90 105.19 102.95 2kw4 n GLY 30 Ca -0.03 -0.51 -0.09 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.04 1.09 0.00 1.61 -2.85 -0.86 -4.95 119.74 111.74 2kw4 s LYS 31 Ca 0.00 -0.99 -0.30 0.00 -1.00 0.00 0.00 55.97 53.68 2kw4 s LYS 31 Cb 0.00 0.40 -0.08 0.00 -2.06 0.00 0.00 37.83 36.09 2kw4 s LYS 31 CO 0.00 -0.40 1.93 0.08 0.10 0.00 0.00 175.35 177.06 2kw4 s VAL 32 N -3.90 3.12 -0.17 1.79 1.01 -1.26 -0.07 120.40 120.92 2kw4 s VAL 32 Ca 0.10 0.14 -0.09 0.00 0.00 0.00 0.00 61.98 62.14 2kw4 s VAL 32 Cb 0.03 -3.10 -0.07 0.00 0.00 0.00 0.00 36.38 33.24 2kw4 s VAL 32 CO -0.06 -0.02 -0.22 1.57 0.00 0.00 0.00 175.10 176.38 2kw4 n HIS 33 N 7.73 0.00 -4.36 5.22 -0.00 -1.12 -4.80 115.22 117.90 2kw4 n HIS 33 Ca 0.20 0.00 -0.18 0.00 0.46 0.00 0.00 57.72 58.20 2kw4 n HIS 33 Cb 0.42 -0.60 -0.10 0.00 -0.12 0.00 0.00 29.99 29.59 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 -2.33 1.67 -0.30 1.57 2.02 -1.24 -5.03 117.35 113.71 2kw4 s TYR 34 Ca -0.24 -0.92 -0.18 0.00 -0.37 0.00 0.00 57.07 55.36 2kw4 s TYR 34 Cb 0.09 -0.99 0.17 0.00 -0.40 0.00 0.00 41.96 40.83 2kw4 s TYR 34 CO 0.30 -0.01 1.24 -1.83 -1.57 0.00 0.00 175.55 173.68 2kw4 s GLU 35 N -3.86 0.02 -0.30 -0.62 -1.05 -1.26 -3.53 118.70 108.10 2kw4 s GLU 35 Ca 0.30 0.03 -0.21 0.00 -0.15 0.00 0.00 54.97 54.94 2kw4 s GLU 35 Cb 0.06 0.02 0.20 0.00 -0.44 0.00 0.00 34.13 33.97 2kw4 s GLU 35 CO 0.10 -0.02 1.37 0.34 0.95 0.00 0.00 175.26 178.00 2kw4 s ASP 36 N 3.00 -0.06 0.54 0.83 2.15 -1.26 -5.12 116.67 116.74 2kw4 s ASP 36 Ca -0.06 0.10 0.09 0.00 0.43 0.00 0.00 52.55 53.11 2kw4 s ASP 36 Cb -0.07 0.49 0.07 0.00 -0.30 0.00 0.00 42.92 43.11 2kw4 s ASP 36 CO -0.08 -0.02 0.73 0.00 -0.17 0.00 0.00 175.17 175.63 2kw4 s ALA 37 N 0.46 4.66 -0.15 3.66 0.00 -1.26 -4.60 121.76 124.53 2kw4 s ALA 37 Ca 0.01 -2.02 -0.27 0.00 0.00 0.00 0.00 51.96 49.68 2kw4 s ALA 37 Cb -0.04 -1.47 0.07 0.00 0.00 0.00 0.00 23.12 21.68 2kw4 s ALA 37 CO -0.13 -0.72 0.68 -0.51 0.00 0.00 0.00 175.76 175.07 2kw4 s ASP 38 N -4.58 -0.68 0.49 0.00 1.01 -1.08 -5.02 116.67 106.82 2kw4 s ASP 38 Ca 0.59 1.03 0.06 0.00 0.71 0.00 0.00 52.55 54.95 2kw4 s ASP 38 Cb -0.06 0.96 0.01 0.00 1.01 0.00 0.00 42.92 44.83 2kw4 s ASP 38 CO 0.37 -0.43 0.35 0.68 0.21 0.00 0.00 175.17 176.35 2kw4 s VAL 39 N -0.44 1.99 0.00 -1.27 -7.23 -1.26 -2.04 120.40 110.14 2kw4 s VAL 39 Ca -0.06 -1.51 0.00 0.00 -1.81 0.00 0.00 61.98 58.60 2kw4 s VAL 39 Cb -0.02 -2.50 0.00 0.00 0.56 0.00 0.00 36.38 34.42 2kw4 s VAL 39 CO 0.05 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.45 2kw4 n GLY 40 N -1.61 6.27 2.68 2.32 0.00 -1.21 -5.02 105.19 108.63 2kw4 n GLY 40 Ca -0.01 -1.70 -0.06 0.00 0.00 0.00 0.00 46.02 44.26 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 0.72 -4.28 1.61 0.00 -1.26 -4.89 118.16 110.06 2kw4 n LYS 41 Ca 0.00 -1.33 -0.25 0.00 -0.00 0.00 0.00 58.31 56.73 2kw4 n LYS 41 Cb 0.00 -0.15 -0.08 0.00 -0.00 0.00 0.00 35.03 34.80 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 -0.75 4.48 0.01 -5.58 0.01 -1.26 -5.06 114.94 106.78 2kw4 s ASN 42 Ca 0.15 -0.58 -0.23 0.00 -0.71 0.00 0.00 52.86 51.49 2kw4 s ASN 42 Cb 0.26 -0.83 -0.18 0.00 0.41 0.00 0.00 41.25 40.91 2kw4 s ASN 42 CO -0.07 0.05 1.30 1.55 -1.51 0.00 0.00 177.10 178.43 2kw4 h PRO 43 N 2.38 0.16 0.00 -0.60 0.13 -2.01 -2.06 132.00 130.00 2kw4 h PRO 43 Ca -0.45 -0.08 -0.03 0.00 -0.87 0.00 0.00 66.00 64.56 2kw4 h PRO 43 Cb 1.23 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kw4 h PRO 43 CO 0.58 0.60 -0.16 0.00 -0.23 0.00 0.00 178.00 178.79 2kw4 h ALA 44 N 0.56 1.29 -0.68 -0.56 0.00 -1.98 -1.58 119.26 116.30 2kw4 h ALA 44 Ca 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.78 2kw4 h ALA 44 Cb 0.57 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.33 2kw4 h ALA 44 CO 0.02 0.20 0.00 0.00 0.00 0.00 0.00 179.25 179.47 2kw4 n ALA 45 N -2.30 2.82 -1.84 0.00 0.00 -1.18 -4.12 120.51 113.88 2kw4 n ALA 45 Ca -0.02 -1.44 0.01 0.00 0.00 0.00 0.00 53.44 51.99 2kw4 n ALA 45 Cb 0.28 -1.00 0.01 0.00 0.00 0.00 0.00 19.45 18.74 2kw4 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kw4 n ALA 46 N 1.33 1.94 -0.52 0.00 0.00 -0.65 -4.69 120.51 117.92 2kw4 n ALA 46 Ca 0.25 -1.09 0.01 0.00 0.00 0.00 0.00 53.44 52.62 2kw4 n ALA 46 Cb 0.78 -0.45 0.02 0.00 0.00 0.00 0.00 19.45 19.80 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 -0.11 0.79 -1.47 0.00 5.66 -0.88 -4.68 114.28 113.58 2kw4 n THR 47 Ca 0.01 -0.84 0.07 0.00 -3.05 0.00 0.00 64.05 60.24 2kw4 n THR 47 Cb 0.68 0.54 0.12 0.00 -1.55 0.00 0.00 70.33 70.11 2kw4 n THR 47 CO 0.00 0.00 0.00 1.15 -3.05 0.00 0.00 175.07 173.17 2kw4 n MET 48 N -0.46 1.00 0.00 1.09 0.00 -1.26 -5.03 117.12 112.46 2kw4 n MET 48 Ca 0.02 -2.38 0.00 0.00 0.00 0.00 0.00 57.70 55.34 2kw4 n MET 48 Cb 0.39 -1.21 0.00 0.00 0.00 0.00 0.00 33.22 32.40 2kw4 n MET 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 175.97 176.51 2kw4 n ARG 49 N -0.94 0.00 -0.36 3.17 1.74 -1.26 -2.28 116.66 116.73 2kw4 n ARG 49 Ca 0.13 0.00 -0.01 0.00 -0.77 0.00 0.00 57.85 57.20 2kw4 n ARG 49 Cb 0.70 0.00 -0.01 0.00 -1.02 0.00 0.00 32.46 32.13 2kw4 n ARG 49 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 2kw4 n ASN 50 N 2.79 -0.13 0.08 0.55 2.85 -1.26 -4.74 115.26 115.40 2kw4 n ASN 50 Ca 0.00 -0.51 -0.10 0.00 -0.11 0.00 0.00 54.58 53.86 2kw4 n ASN 50 Cb 0.00 0.04 -0.02 0.00 1.24 0.00 0.00 39.78 41.04 2kw4 n ASN 50 CO 0.00 0.00 0.00 0.58 -2.11 0.00 0.00 177.26 175.73 2kw4 h VAL 51 N 1.91 1.47 0.05 3.44 2.07 -1.77 -2.99 116.25 120.43 2kw4 h VAL 51 Ca -0.07 -2.58 -0.00 0.00 0.82 0.00 0.00 66.70 64.86 2kw4 h VAL 51 Cb 0.54 2.46 0.00 0.00 -1.52 0.00 0.00 31.29 32.77 2kw4 h VAL 51 CO -0.04 0.76 -0.02 0.00 0.02 0.00 0.00 177.57 178.29 2kw4 h ALA 52 N 0.90 -0.06 -0.30 1.67 0.00 -1.93 -3.20 119.26 116.33 2kw4 h ALA 52 Ca -0.05 -0.30 0.09 0.00 0.00 0.00 0.00 54.91 54.64 2kw4 h ALA 52 Cb 1.53 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.33 2kw4 h ALA 52 CO 0.14 -0.10 0.31 0.78 0.00 0.00 0.00 179.25 180.38 2kw4 h GLY 53 N -0.93 0.00 0.54 0.00 0.00 -1.86 0.15 103.07 100.97 2kw4 h GLY 53 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 2kw4 h GLY 53 CO 0.01 0.00 -0.12 0.83 0.00 0.00 0.00 176.54 177.26 2kw4 h GLU 54 N 0.00 -0.33 -0.02 4.80 5.08 -1.59 -3.25 114.58 119.27 2kw4 h GLU 54 Ca 0.14 0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.42 2kw4 h GLU 54 Cb 0.76 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.07 2kw4 h GLU 54 CO -0.00 0.02 -0.48 0.82 -1.00 0.00 0.00 179.01 178.38 2kw4 h ILE 55 N -0.81 1.34 -0.85 3.13 2.04 -1.40 -3.00 117.51 117.96 2kw4 h ILE 55 Ca -0.04 -1.65 0.22 0.00 1.00 0.00 0.00 64.86 64.39 2kw4 h ILE 55 Cb 0.51 1.86 -0.13 0.00 -0.74 0.00 0.00 36.82 38.32 2kw4 h ILE 55 CO 0.06 0.48 0.23 0.00 0.00 0.00 0.00 178.15 178.92 2kw4 h ALA 56 N 1.48 1.22 -0.42 1.87 0.00 -0.75 0.31 119.26 122.97 2kw4 h ALA 56 Ca -0.00 0.21 0.08 0.00 0.00 0.00 0.00 54.91 55.20 2kw4 h ALA 56 Cb 0.86 0.29 -0.08 0.00 0.00 0.00 0.00 17.79 18.86 2kw4 h ALA 56 CO 0.06 -0.43 -0.12 0.00 0.00 0.00 0.00 179.25 178.77 2kw4 h ALA 57 N 1.74 0.25 -0.84 0.00 0.00 -1.61 0.86 119.26 119.67 2kw4 h ALA 57 Ca 0.52 0.16 0.21 0.00 0.00 0.00 0.00 54.91 55.80 2kw4 h ALA 57 Cb 1.02 0.34 -0.05 0.00 0.00 0.00 0.00 17.79 19.10 2kw4 h ALA 57 CO -0.62 -0.47 0.57 0.00 0.00 0.00 0.00 179.25 178.74 2kw4 h ALA 58 N 1.38 2.41 0.18 0.00 0.00 -1.11 0.26 119.26 122.38 2kw4 h ALA 58 Ca 0.20 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 2kw4 h ALA 58 Cb 0.33 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.12 2kw4 h ALA 58 CO -0.44 -0.66 -0.09 -0.07 0.00 0.00 0.00 179.25 177.99 2kw4 h LEU 59 N 0.24 -0.20 -2.30 0.00 3.38 -0.70 -2.72 115.31 113.01 2kw4 h LEU 59 Ca 0.42 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.43 2kw4 h LEU 59 Cb 1.26 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 42.06 2kw4 h LEU 59 CO -0.10 -0.09 0.18 1.88 0.09 0.00 0.00 178.44 180.40 2kw4 h TYR 60 N -0.35 0.00 -0.55 1.13 0.05 -1.18 -0.63 116.97 115.44 2kw4 h TYR 60 Ca -0.02 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.65 2kw4 h TYR 60 Cb 0.18 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.90 2kw4 h TYR 60 CO 0.10 0.00 -0.06 0.00 -1.05 0.00 0.00 178.16 177.15 2kw4 h ALA 61 N 1.76 0.74 0.02 3.88 0.00 -0.47 -2.84 119.26 122.35 2kw4 h ALA 61 Ca 0.06 -0.33 -0.26 0.00 0.00 0.00 0.00 54.91 54.39 2kw4 h ALA 61 Cb 0.43 -0.20 0.02 0.00 0.00 0.00 0.00 17.79 18.04 2kw4 h ALA 61 CO -0.00 0.62 -1.01 0.28 0.00 0.00 0.00 179.25 179.14 2kw4 h VAL 62 N 0.89 1.30 -0.54 0.00 2.07 -0.80 -2.69 116.25 116.46 2kw4 h VAL 62 Ca 0.15 -2.26 0.11 0.00 0.82 0.00 0.00 66.70 65.52 2kw4 h VAL 62 Cb 0.62 2.47 -0.09 0.00 -1.52 0.00 0.00 31.29 32.78 2kw4 h VAL 62 CO 0.04 0.69 0.04 0.11 0.02 0.00 0.00 177.57 178.47 2kw4 h LYS 63 N 0.30 0.15 0.00 1.57 1.57 -1.37 -0.03 116.57 118.77 2kw4 h LYS 63 Ca -0.13 -0.01 -0.13 0.00 -1.87 0.00 0.00 60.65 58.51 2kw4 h LYS 63 Cb 1.68 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.94 2kw4 h LYS 63 CO 0.20 0.10 -0.60 0.87 -0.57 0.00 0.00 179.45 179.45 2kw4 h LYS 64 N 0.16 0.00 -0.84 3.15 1.57 -1.58 -3.09 116.57 115.93 2kw4 h LYS 64 Ca 0.28 0.00 0.21 0.00 -1.87 0.00 0.00 60.65 59.27 2kw4 h LYS 64 Cb 0.43 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.69 2kw4 h LYS 64 CO -0.43 0.60 0.58 0.00 -0.57 0.00 0.00 179.45 179.63 2kw4 h ALA 65 N 1.40 2.46 0.00 3.86 0.00 -0.64 0.39 119.26 126.72 2kw4 h ALA 65 Ca -0.01 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 2kw4 h ALA 65 Cb 1.11 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.89 2kw4 h ALA 65 CO 0.08 -0.71 -0.64 1.03 0.00 0.00 0.00 179.25 179.01 2kw4 h SER 66 N 0.21 0.00 -0.13 0.00 0.87 -1.43 -1.93 113.55 111.14 2kw4 h SER 66 Ca 0.42 0.00 -0.22 0.00 -1.23 0.00 0.00 61.79 60.76 2kw4 h SER 66 Cb 1.31 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.28 2kw4 h SER 66 CO -0.09 0.64 -0.77 -0.61 -0.53 0.00 0.00 176.83 175.47 2kw4 h GLN 67 N 0.00 0.75 -0.00 2.24 4.15 -0.38 -3.07 115.11 118.80 2kw4 h GLN 67 Ca -0.01 -0.63 0.00 0.00 0.77 0.00 0.00 58.65 58.78 2kw4 h GLN 67 Cb 1.29 0.14 0.00 0.00 0.21 0.00 0.00 27.48 29.12 2kw4 h GLN 67 CO 0.08 1.24 -0.07 1.28 -1.93 0.00 0.00 178.83 179.44 2kw4 n LEU 68 N -3.97 0.16 -1.12 -2.39 4.32 -0.64 -4.90 117.00 108.45 2kw4 n LEU 68 Ca -0.08 0.24 -0.14 0.00 -0.02 0.00 0.00 56.01 56.01 2kw4 n LEU 68 Cb 0.74 -0.31 -0.06 0.00 -1.62 0.00 0.00 43.42 42.18 2kw4 n LEU 68 CO 0.52 0.03 -0.14 0.61 -1.22 0.00 0.00 177.39 177.20 2kw4 n GLY 69 N 1.35 1.40 0.50 -0.72 0.00 -0.92 -4.56 105.19 102.24 2kw4 n GLY 69 Ca 0.12 -0.35 -0.04 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.66 0.00 -4.20 1.61 0.24 -0.77 -4.79 118.33 107.77 2kw4 n VAL 70 Ca -0.14 -0.29 -0.12 0.00 -2.04 0.00 0.00 64.34 61.75 2kw4 n VAL 70 Cb 0.48 -0.39 -0.10 0.00 -1.47 0.00 0.00 33.84 32.36 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 -2.29 1.13 0.52 7.34 3.01 -1.26 -4.54 119.74 123.65 2kw4 s LYS 71 Ca 0.04 -1.58 0.00 0.00 -1.01 0.00 0.00 55.97 53.42 2kw4 s LYS 71 Cb -0.00 0.17 -0.00 0.00 -1.01 0.00 0.00 37.83 36.98 2kw4 s LYS 71 CO 0.02 -0.32 0.01 0.96 0.51 0.00 0.00 175.35 176.53 2kw4 s ILE 72 N -4.05 1.01 -0.58 2.17 -4.36 -1.26 -4.96 121.20 109.17 2kw4 s ILE 72 Ca 0.33 -2.00 -0.28 0.00 -0.26 0.00 0.00 60.65 58.45 2kw4 s ILE 72 Cb 0.07 -2.05 -0.10 0.00 1.25 0.00 0.00 42.46 41.63 2kw4 s ILE 72 CO 0.08 0.00 2.46 -1.14 0.24 0.00 0.00 174.94 176.58 2kw4 n ARG 73 N -1.29 0.87 -1.33 0.37 0.00 -1.26 -4.79 116.66 109.22 2kw4 n ARG 73 Ca -0.21 0.04 -0.06 0.00 -0.00 0.00 0.00 57.85 57.62 2kw4 n ARG 73 Cb 0.67 -2.97 0.03 0.00 0.00 0.00 0.00 32.46 30.18 2kw4 n ARG 73 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.63 178.07 2kw4 n ILE 74 N 7.84 0.00 -3.85 5.15 -5.35 -1.26 -4.72 119.36 117.18 2kw4 n ILE 74 Ca 0.43 -0.48 0.00 0.00 -0.27 0.00 0.00 62.75 62.43 2kw4 n ILE 74 Cb 0.42 -1.08 0.00 0.00 -1.74 0.00 0.00 39.64 37.24 2kw4 n ILE 74 CO 0.00 0.00 0.00 -0.11 -1.76 0.00 0.00 176.55 174.68 2kw4 n LEU 75 N 0.00 0.00 -4.54 7.28 7.94 -1.18 -4.31 117.00 122.20 2kw4 n LEU 75 Ca 0.05 0.00 -0.37 0.00 -1.11 0.00 0.00 56.01 54.57 2kw4 n LEU 75 Cb 0.17 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.06 2kw4 n LEU 75 CO 0.11 -1.09 2.07 1.57 -1.11 0.00 0.00 177.39 178.94 2kw4 n HIS 76 N -1.41 1.25 -3.32 1.96 -0.00 -1.26 -4.53 115.22 107.91 2kw4 n HIS 76 Ca 0.00 0.18 -0.34 0.00 0.46 0.00 0.00 57.72 58.02 2kw4 n HIS 76 Cb 0.00 -2.58 -0.06 0.00 -0.12 0.00 0.00 29.99 27.23 2kw4 n HIS 76 CO 0.00 0.00 0.00 0.34 0.46 0.00 0.00 176.34 177.14 2kw4 s ASP 77 N 11.44 6.76 0.00 0.26 2.15 -1.26 -4.96 116.67 131.05 2kw4 s ASP 77 Ca 1.07 1.08 0.31 0.00 0.43 0.00 0.00 52.55 55.43 2kw4 s ASP 77 Cb -0.42 -2.29 1.73 0.00 -0.30 0.00 0.00 42.92 41.63 2kw4 s ASP 77 CO 0.32 -0.02 2.13 -1.22 -0.17 0.00 0.00 175.17 176.20 2kw4 n TYR 78 N 0.24 0.00 -0.02 -5.34 4.01 -1.26 -4.39 117.16 110.40 2kw4 n TYR 78 Ca -0.01 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.73 2kw4 n TYR 78 Cb 0.52 -0.10 0.00 0.00 -0.31 0.00 0.00 39.34 39.45 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 -1.10 0.00 1.31 -0.72 0.00 -1.26 -4.88 120.51 113.86 2kw4 n ALA 79 Ca 0.20 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.77 2kw4 n ALA 79 Cb 0.15 0.00 0.38 0.00 0.00 0.00 0.00 19.45 19.98 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 0.11 -0.02 0.13 0.00 0.00 -0.86 -4.07 105.19 100.49 2kw4 n GLY 80 Ca 0.00 -0.49 -0.22 0.00 0.00 0.00 0.00 46.02 45.31 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 2.40 1.35 0.00 -0.61 5.03 -1.90 -3.22 117.51 120.56 2kw4 h ILE 81 Ca 0.00 -2.82 0.00 0.00 -0.12 0.00 0.00 64.86 61.92 2kw4 h ILE 81 Cb 0.60 3.01 0.00 0.00 -3.03 0.00 0.00 36.82 37.40 2kw4 h ILE 81 CO 0.00 0.84 0.00 0.00 -0.68 0.00 0.00 178.15 178.31 2kw4 n ALA 82 N -2.66 2.19 0.11 1.87 0.00 -1.26 -2.41 120.51 118.35 2kw4 n ALA 82 Ca -0.14 -0.11 -0.09 0.00 0.00 0.00 0.00 53.44 53.10 2kw4 n ALA 82 Cb 1.08 -1.38 -0.05 0.00 0.00 0.00 0.00 19.45 19.10 2kw4 n ALA 82 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 2kw4 h PHE 83 N 0.00 -0.33 0.00 0.00 -1.00 -1.74 -3.31 116.94 110.56 2kw4 h PHE 83 Ca 0.00 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.77 2kw4 h PHE 83 Cb 0.21 0.11 0.00 0.00 3.61 0.00 0.00 35.95 39.88 2kw4 h PHE 83 CO 0.00 -0.05 -0.18 -2.67 -1.61 0.00 0.00 178.31 173.81 2kw4 n TRP 84 N -5.02 0.65 -0.06 -0.55 2.14 -1.24 -3.76 117.44 109.60 2kw4 n TRP 84 Ca -0.07 0.19 0.25 0.00 2.07 0.00 0.00 57.50 59.94 2kw4 n TRP 84 Cb 0.22 -0.77 0.68 0.00 -0.81 0.00 0.00 31.31 30.64 2kw4 n TRP 84 CO 0.00 0.00 0.00 0.00 2.07 0.00 0.00 177.69 179.76 2kw4 h ALA 85 N 2.62 2.52 -0.67 -1.67 0.00 -1.56 0.28 119.26 120.77 2kw4 h ALA 85 Ca 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 2kw4 h ALA 85 Cb 0.69 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 2kw4 h ALA 85 CO 0.00 -1.06 0.22 1.79 0.00 0.00 0.00 179.25 180.19 2kw4 h THR 86 N 0.00 1.25 -3.67 0.00 1.35 -1.75 -3.39 112.91 106.70 2kw4 h THR 86 Ca 0.34 -0.86 0.00 0.00 -0.55 0.00 0.00 66.41 65.34 2kw4 h THR 86 Cb 1.73 0.53 -0.04 0.00 -1.73 0.00 0.00 68.15 68.65 2kw4 h THR 86 CO -0.00 0.33 -0.51 0.61 -0.25 0.00 0.00 175.52 175.70 2kw4 n GLY 87 N -0.75 -3.68 0.07 5.82 0.00 0.98 -4.98 105.19 102.66 2kw4 n GLY 87 Ca 0.05 0.31 -0.07 0.00 0.00 0.00 0.00 46.02 46.31 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 0.52 0.40 -3.84 1.61 1.02 -1.26 -5.03 120.64 114.07 2kw4 n GLU 88 Ca -0.12 0.16 -0.22 0.00 -0.02 0.00 0.00 57.16 56.96 2kw4 n GLU 88 Cb 0.19 -1.20 -0.02 0.00 -0.02 0.00 0.00 31.44 30.39 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 -2.45 3.45 -0.93 -0.32 0.51 -1.26 -4.99 118.94 112.96 2kw4 s TRP 89 Ca -0.22 0.05 -0.25 0.00 -2.12 0.00 0.00 56.10 53.56 2kw4 s TRP 89 Cb 0.03 -1.65 -0.12 0.00 -0.81 0.00 0.00 33.47 30.93 2kw4 s TRP 89 CO 0.33 0.36 2.15 0.15 -0.51 0.00 0.00 176.95 179.43 2kw4 s LYS 90 N -4.05 1.95 0.00 4.98 1.02 -1.26 -4.70 119.74 117.67 2kw4 s LYS 90 Ca 0.35 -0.13 0.27 0.00 0.02 0.00 0.00 55.97 56.48 2kw4 s LYS 90 Cb -0.09 -4.97 1.53 0.00 -0.52 0.00 0.00 37.83 33.78 2kw4 s LYS 90 CO 0.30 -4.23 1.99 0.00 -0.92 0.00 0.00 175.35 172.50 2kw4 n ALA 91 N 16.80 2.65 -0.45 5.17 0.00 -1.26 -4.02 120.51 139.39 2kw4 n ALA 91 Ca 0.44 -0.20 0.39 0.00 0.00 0.00 0.00 53.44 54.06 2kw4 n ALA 91 Cb 0.45 -1.40 0.71 0.00 0.00 0.00 0.00 19.45 19.21 2kw4 n ALA 91 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2kw4 h LYS 92 N 0.24 0.08 -3.05 0.00 3.11 -1.91 -2.54 116.57 112.49 2kw4 h LYS 92 Ca 0.00 -0.00 -0.55 0.00 -2.81 0.00 0.00 60.65 57.28 2kw4 h LYS 92 Cb 0.05 -0.02 0.02 0.00 -1.00 0.00 0.00 32.23 31.28 2kw4 h LYS 92 CO 0.00 0.05 3.20 -1.71 -2.81 0.00 0.00 179.45 178.18 2kw4 n ASN 93 N -4.31 7.43 -0.87 4.20 2.85 -1.26 -4.77 115.26 118.53 2kw4 n ASN 93 Ca 0.33 -2.49 0.00 0.00 -0.11 0.00 0.00 54.58 52.32 2kw4 n ASN 93 Cb 1.44 -1.41 0.00 0.00 1.24 0.00 0.00 39.78 41.05 2kw4 n ASN 93 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36 2kw4 n GLU 94 N 3.67 0.00 -0.00 1.20 4.07 -0.96 -5.06 120.64 123.56 2kw4 n GLU 94 Ca 0.66 0.00 0.02 0.00 -0.06 0.00 0.00 57.16 57.79 2kw4 n GLU 94 Cb 0.25 0.00 -0.03 0.00 -0.06 0.00 0.00 31.44 31.60 2kw4 n GLU 94 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 2kw4 n PHE 95 N 0.00 0.00 0.01 4.31 3.01 -1.26 -4.60 117.46 118.92 2kw4 n PHE 95 Ca 0.00 0.00 0.22 0.00 1.01 0.00 0.00 57.45 58.68 2kw4 n PHE 95 Cb 0.00 -0.04 0.73 0.00 -0.01 0.00 0.00 39.48 40.15 2kw4 n PHE 95 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 2kw4 h THR 96 N 0.00 0.52 -0.66 4.37 2.02 -1.89 -1.46 112.91 115.82 2kw4 h THR 96 Ca 0.00 0.00 0.14 0.00 0.77 0.00 0.00 66.41 67.32 2kw4 h THR 96 Cb 0.15 0.66 -0.10 0.00 -1.74 0.00 0.00 68.15 67.11 2kw4 h THR 96 CO 0.00 0.00 0.08 -0.61 0.37 0.00 0.00 175.52 175.36 2kw4 h GLN 97 N 0.00 0.18 -1.33 6.66 4.15 -1.81 0.15 115.11 123.12 2kw4 h GLN 97 Ca 0.26 -0.01 0.40 0.00 0.77 0.00 0.00 58.65 60.07 2kw4 h GLN 97 Cb 1.18 -0.04 -0.10 0.00 0.21 0.00 0.00 27.48 28.74 2kw4 h GLN 97 CO -0.00 0.12 0.90 0.00 -1.93 0.00 0.00 178.83 177.92 2kw4 h ALA 98 N 1.57 2.87 -0.02 3.38 0.00 -1.57 0.73 119.26 126.22 2kw4 h ALA 98 Ca 0.36 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.34 2kw4 h ALA 98 Cb 0.59 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.46 2kw4 h ALA 98 CO -0.51 -1.38 -0.28 -0.92 0.00 0.00 0.00 179.25 176.16 2kw4 h TYR 99 N 0.12 -0.76 -0.46 0.00 3.20 -0.87 0.66 116.97 118.86 2kw4 h TYR 99 Ca 0.74 0.03 0.13 0.00 3.14 0.00 0.00 58.73 62.76 2kw4 h TYR 99 Cb 2.45 0.34 -0.02 0.00 1.54 0.00 0.00 36.73 41.04 2kw4 h TYR 99 CO -0.00 -0.37 0.34 0.00 -1.64 0.00 0.00 178.16 176.48 2kw4 h ALA 100 N 0.38 2.40 0.06 1.82 0.00 -0.97 -0.04 119.26 122.91 2kw4 h ALA 100 Ca 0.07 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 2kw4 h ALA 100 Cb 0.51 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.34 2kw4 h ALA 100 CO -0.25 -0.57 -0.03 0.87 0.00 0.00 0.00 179.25 179.26 2kw4 h LYS 101 N 0.00 -0.08 -0.33 0.00 1.79 -0.98 -3.27 116.57 113.69 2kw4 h LYS 101 Ca 0.22 0.01 0.01 0.00 -2.18 0.00 0.00 60.65 58.70 2kw4 h LYS 101 Cb 0.89 0.02 -0.02 0.00 -1.58 0.00 0.00 32.23 31.54 2kw4 h LYS 101 CO -0.00 0.51 0.22 -0.07 -1.08 0.00 0.00 179.45 179.03 2kw4 h LEU 102 N -0.81 0.37 0.05 2.94 3.38 -0.30 -2.81 115.31 118.13 2kw4 h LEU 102 Ca -0.01 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.95 2kw4 h LEU 102 Cb 0.63 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 2kw4 h LEU 102 CO 0.01 0.27 -0.14 -0.03 0.09 0.00 0.00 178.44 178.64 2kw4 h MET 103 N 0.44 -0.20 -0.69 1.13 4.05 -1.08 -1.61 114.93 116.97 2kw4 h MET 103 Ca 0.12 0.01 0.18 0.00 -0.28 0.00 0.00 59.70 59.74 2kw4 h MET 103 Cb -0.03 0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 30.78 2kw4 h MET 103 CO -0.03 -0.14 0.49 -0.97 0.23 0.00 0.00 176.91 176.50 2kw4 h ASN 104 N -0.21 0.10 -0.93 1.39 -1.24 -1.60 0.29 115.58 113.38 2kw4 h ASN 104 Ca -0.00 0.01 0.16 0.00 0.71 0.00 0.00 56.30 57.18 2kw4 h ASN 104 Cb 0.21 -0.01 -0.10 0.00 0.73 0.00 0.00 38.32 39.15 2kw4 h ASN 104 CO -0.07 0.05 0.53 -0.61 -1.29 0.00 0.00 177.43 176.05 2kw4 h GLN 105 N 0.11 0.71 -0.47 6.67 -0.00 -1.03 -3.00 115.11 118.10 2kw4 h GLN 105 Ca 0.34 -0.04 -0.30 0.00 -0.00 0.00 0.00 58.65 58.64 2kw4 h GLN 105 Cb 1.18 -0.16 -0.40 0.00 0.00 0.00 0.00 27.48 28.10 2kw4 h GLN 105 CO -0.04 0.47 -1.04 2.48 0.00 0.00 0.00 178.83 180.70 2kw4 n TYR 106 N -4.80 1.50 1.62 3.99 0.18 -0.22 -4.83 117.16 114.60 2kw4 n TYR 106 Ca 0.20 -2.05 0.05 0.00 1.88 0.00 0.00 57.90 57.99 2kw4 n TYR 106 Cb 0.48 -0.25 0.24 0.00 -0.38 0.00 0.00 39.34 39.43 2kw4 n TYR 106 CO 0.00 0.00 0.00 2.89 -2.08 0.00 0.00 176.86 177.67 2kw4 n ARG 107 N -0.57 1.31 0.00 -3.48 -4.01 0.85 -3.79 116.66 106.96 2kw4 n ARG 107 Ca 0.16 -0.47 0.09 0.00 -1.04 0.00 0.00 57.85 56.58 2kw4 n ARG 107 Cb 0.86 -1.20 0.44 0.00 -3.04 0.00 0.00 32.46 29.51 2kw4 n ARG 107 CO 0.00 0.00 0.00 0.41 -3.04 0.00 0.00 177.63 175.00 2kw4 n GLY 108 N 0.81 -0.88 0.07 2.89 0.00 -1.26 -3.45 105.19 103.37 2kw4 n GLY 108 Ca 0.09 -0.08 -0.03 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 -1.30 0.20 -4.72 -0.61 -0.00 -1.25 -5.09 119.36 106.60 2kw4 n ILE 109 Ca 0.08 -0.07 -0.32 0.00 -0.00 0.00 0.00 62.75 62.44 2kw4 n ILE 109 Cb 0.14 -0.68 -0.08 0.00 -0.00 0.00 0.00 39.64 39.02 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 -2.07 1.90 0.03 4.28 1.13 -1.22 -4.50 117.35 116.90 2kw4 s TYR 110 Ca -0.05 -0.98 -0.11 0.00 -1.41 0.00 0.00 57.07 54.52 2kw4 s TYR 110 Cb 0.01 -1.56 0.01 0.00 -1.10 0.00 0.00 41.96 39.33 2kw4 s TYR 110 CO 0.08 0.17 0.24 -1.12 -2.51 0.00 0.00 175.55 172.41 2kw4 s SER 111 N -3.82 -0.04 -0.28 -0.18 0.01 -1.26 -4.58 113.70 103.54 2kw4 s SER 111 Ca 0.10 -0.25 -0.23 0.00 1.31 0.00 0.00 55.95 56.88 2kw4 s SER 111 Cb 0.02 0.31 0.09 0.00 0.21 0.00 0.00 66.02 66.66 2kw4 s SER 111 CO 0.06 -0.55 0.84 -0.36 0.41 0.00 0.00 173.24 173.63 2kw4 s PHE 112 N -2.36 -0.70 0.94 2.43 0.08 -1.26 -3.07 117.98 114.04 2kw4 s PHE 112 Ca -0.06 1.63 -0.13 0.00 0.12 0.00 0.00 56.93 58.49 2kw4 s PHE 112 Cb -0.02 0.35 0.02 0.00 -0.57 0.00 0.00 43.02 42.81 2kw4 s PHE 112 CO -0.03 -0.34 0.35 -1.91 -0.10 0.00 0.00 175.22 173.19 2kw4 n GLU 113 N 2.80 -0.25 -1.63 0.44 2.13 -1.26 -4.81 120.64 118.07 2kw4 n GLU 113 Ca -0.15 -0.03 -0.48 0.00 0.66 0.00 0.00 57.16 57.17 2kw4 n GLU 113 Cb 0.56 -1.81 -0.04 0.00 0.27 0.00 0.00 31.44 30.42 2kw4 n GLU 113 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 2kw4 n LYS 114 N -1.44 1.62 -3.88 5.31 4.81 -1.26 -4.95 118.16 118.37 2kw4 n LYS 114 Ca 0.06 0.58 -0.30 0.00 -0.87 0.00 0.00 58.31 57.78 2kw4 n LYS 114 Cb 0.53 -2.21 -0.14 0.00 0.02 0.00 0.00 35.03 33.23 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 0.21 2.06 0.00 3.15 -7.23 -1.26 -4.32 120.40 113.01 2kw4 s VAL 115 Ca 0.75 -2.77 0.00 0.00 -1.81 0.00 0.00 61.98 58.15 2kw4 s VAL 115 Cb -0.78 -2.46 0.00 0.00 0.56 0.00 0.00 36.38 33.71 2kw4 s VAL 115 CO 0.47 -0.78 0.60 0.29 -0.31 0.00 0.00 175.10 175.37 2kw4 n LYS 116 N 3.58 0.00 0.00 4.82 4.76 -1.26 -4.09 118.16 125.97 2kw4 n LYS 116 Ca 0.05 0.17 0.00 0.00 -2.87 0.00 0.00 58.31 55.67 2kw4 n LYS 116 Cb 0.35 -1.12 0.00 0.00 -1.84 0.00 0.00 35.03 32.43 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 -1.02 0.00 -3.00 7.82 0.00 -1.26 -3.44 120.51 119.61 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 -2.39 0.00 0.00 0.00 177.50 175.11 2kw4 n HIS 118 N -0.05 -0.77 0.00 0.00 1.44 -1.26 -4.62 115.22 109.95 2kw4 n HIS 118 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 2kw4 n HIS 118 Cb 0.00 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.11 2kw4 n HIS 118 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 2kw4 n SER 119 N -0.77 0.00 -3.64 4.39 7.64 -1.26 -4.76 113.62 115.22 2kw4 n SER 119 Ca 0.00 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 59.82 2kw4 n SER 119 Cb 0.00 -0.13 -0.02 0.00 -1.01 0.00 0.00 64.21 63.05 2kw4 n SER 119 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2kw4 s GLY 120 N -2.32 -0.34 -0.09 0.23 0.00 -1.26 -4.82 107.32 98.72 2kw4 s GLY 120 Ca 0.00 0.51 -0.29 0.00 0.00 0.00 0.00 44.72 44.94 2kw4 s GLY 120 CO 0.00 0.15 1.29 1.16 0.00 0.00 0.00 173.10 175.70 2kw4 n ASN 121 N -0.37 -0.96 -0.96 1.64 0.23 -1.26 -5.01 115.26 108.57 2kw4 n ASN 121 Ca -0.08 -1.02 0.11 0.00 -0.53 0.00 0.00 54.58 53.06 2kw4 n ASN 121 Cb 0.61 1.44 0.14 0.00 -2.08 0.00 0.00 39.78 39.90 2kw4 n ASN 121 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 2kw4 n GLU 122 N -0.93 2.19 0.05 -3.83 0.28 -1.26 -4.41 120.64 112.73 2kw4 n GLU 122 Ca 0.06 -1.98 0.18 0.00 -0.16 0.00 0.00 57.16 55.27 2kw4 n GLU 122 Cb 0.55 -1.44 0.69 0.00 1.43 0.00 0.00 31.44 32.66 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 4.19 0.00 -0.25 -1.84 0.04 -1.95 -0.28 116.94 116.85 2kw4 h PHE 123 Ca 0.00 0.00 -0.18 0.00 2.80 0.00 0.00 57.97 60.59 2kw4 h PHE 123 Cb 0.92 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.06 2kw4 h PHE 123 CO 0.11 0.00 -0.55 -2.95 -0.60 0.00 0.00 178.31 174.32 2kw4 h ASN 124 N 0.00 0.83 -0.39 2.17 -1.07 -1.81 -2.25 115.58 113.07 2kw4 h ASN 124 Ca 0.20 -0.45 0.11 0.00 0.07 0.00 0.00 56.30 56.24 2kw4 h ASN 124 Cb 0.83 -0.24 -0.02 0.00 -2.07 0.00 0.00 38.32 36.82 2kw4 h ASN 124 CO -0.00 1.21 0.41 0.44 0.07 0.00 0.00 177.43 179.56 2kw4 h ASP 125 N 0.58 0.00 -0.85 6.14 5.19 -1.31 -0.20 116.42 125.96 2kw4 h ASP 125 Ca 0.01 0.00 0.19 0.00 -0.62 0.00 0.00 57.03 56.61 2kw4 h ASP 125 Cb 1.13 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.58 2kw4 h ASP 125 CO 0.11 0.00 0.57 0.22 -3.12 0.00 0.00 179.24 177.02 2kw4 h TYR 126 N 0.00 0.48 -0.19 4.55 5.03 -1.53 0.24 116.97 125.56 2kw4 h TYR 126 Ca 0.18 0.01 0.05 0.00 2.58 0.00 0.00 58.73 61.56 2kw4 h TYR 126 Cb 1.00 -0.15 -0.01 0.00 1.55 0.00 0.00 36.73 39.13 2kw4 h TYR 126 CO 0.00 0.14 0.28 -0.39 -1.32 0.00 0.00 178.16 176.87 2kw4 h VAL 127 N 0.38 0.30 0.05 1.81 -1.51 -1.23 -1.53 116.25 114.51 2kw4 h VAL 127 Ca 0.43 0.00 -0.00 0.00 -1.23 0.00 0.00 66.70 65.90 2kw4 h VAL 127 Cb 1.11 0.76 0.00 0.00 -2.13 0.00 0.00 31.29 31.03 2kw4 h VAL 127 CO -0.15 0.00 -0.02 -0.78 -1.23 0.00 0.00 177.57 175.39 2kw4 h ASP 128 N 0.00 -0.06 -0.02 4.19 1.82 -0.70 0.23 116.42 121.88 2kw4 h ASP 128 Ca 0.09 -0.04 -0.01 0.00 -0.39 0.00 0.00 57.03 56.68 2kw4 h ASP 128 Cb 0.65 0.01 -0.00 0.00 0.68 0.00 0.00 39.33 40.67 2kw4 h ASP 128 CO -0.00 0.01 -0.02 -0.03 -1.61 0.00 0.00 179.24 177.59 2kw4 h MET 129 N -0.11 0.04 -0.17 0.28 4.05 -1.44 -2.79 114.93 114.78 2kw4 h MET 129 Ca -0.01 -0.02 0.04 0.00 -0.28 0.00 0.00 59.70 59.43 2kw4 h MET 129 Cb 0.10 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 30.85 2kw4 h MET 129 CO 0.01 0.52 -0.09 -0.22 0.23 0.00 0.00 176.91 177.36 2kw4 h LYS 130 N -0.44 -0.08 -0.93 0.39 3.11 -1.45 -1.67 116.57 115.50 2kw4 h LYS 130 Ca 0.00 0.01 0.13 0.00 -2.81 0.00 0.00 60.65 57.98 2kw4 h LYS 130 Cb 0.52 0.02 -0.08 0.00 -1.00 0.00 0.00 32.23 31.69 2kw4 h LYS 130 CO 0.00 -0.05 0.60 0.00 -2.81 0.00 0.00 179.45 177.19 2kw4 h ALA 131 N 1.06 1.70 -0.81 5.00 0.00 -0.60 0.17 119.26 125.78 2kw4 h ALA 131 Ca 0.10 0.02 0.20 0.00 0.00 0.00 0.00 54.91 55.23 2kw4 h ALA 131 Cb 0.22 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 2kw4 h ALA 131 CO -0.22 0.06 0.56 -0.22 0.00 0.00 0.00 179.25 179.43 2kw4 h LYS 132 N 0.82 0.20 -0.06 0.00 3.64 -1.01 0.33 116.57 120.48 2kw4 h LYS 132 Ca 0.47 -0.01 -0.21 0.00 -1.27 0.00 0.00 60.65 59.63 2kw4 h LYS 132 Cb 0.61 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.39 2kw4 h LYS 132 CO -0.23 0.13 -0.82 0.77 -2.27 0.00 0.00 179.45 177.04 2kw4 h SER 133 N 0.21 0.59 0.52 4.20 0.02 -0.93 -0.27 113.55 117.90 2kw4 h SER 133 Ca 0.40 -0.42 -0.21 0.00 -0.84 0.00 0.00 61.79 60.73 2kw4 h SER 133 Cb 1.26 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.62 2kw4 h SER 133 CO -0.08 1.19 -0.91 0.00 -1.14 0.00 0.00 176.83 175.88 2kw4 h ALA 134 N 0.79 0.46 0.00 3.77 0.00 -0.67 -3.15 119.26 120.46 2kw4 h ALA 134 Ca -0.05 -0.73 -0.05 0.00 0.00 0.00 0.00 54.91 54.08 2kw4 h ALA 134 Cb 1.42 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.15 2kw4 h ALA 134 CO 0.15 0.89 -0.23 -0.07 0.00 0.00 0.00 179.25 179.99 2kw4 h LEU 135 N 0.14 0.00 0.00 0.00 3.38 -0.52 -3.47 115.31 114.84 2kw4 h LEU 135 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 2kw4 h LEU 135 Cb 1.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.30 2kw4 h LEU 135 CO 0.14 0.23 0.00 0.61 0.09 0.00 0.00 178.44 179.52 2kw4 n GLY 136 N -0.10 1.06 3.82 0.83 0.00 -1.08 -5.08 105.19 104.64 2kw4 n GLY 136 Ca -0.01 -0.02 -0.38 0.00 0.00 0.00 0.00 46.02 45.61 2kw4 n GLY 136 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kw4 s ILE 137 N -2.00 4.87 1.03 -0.61 1.01 -0.13 -5.04 121.20 120.33 2kw4 s ILE 137 Ca 0.00 1.07 -0.16 0.00 0.00 0.00 0.00 60.65 61.56 2kw4 s ILE 137 Cb 0.00 -3.83 0.06 0.00 0.01 0.00 0.00 42.46 38.71 2kw4 s ILE 137 CO 0.00 0.55 0.17 -2.11 0.00 0.00 0.00 174.94 173.56 2kw4 n ARG 138 N 1.85 -0.91 -3.85 2.79 0.00 -1.26 -4.49 116.66 110.79 2kw4 n ARG 138 Ca -0.11 -0.24 0.04 0.00 -0.00 0.00 0.00 57.85 57.54 2kw4 n ARG 138 Cb 0.51 -1.76 0.01 0.00 -0.00 0.00 0.00 32.46 31.22 2kw4 n ARG 138 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.63 177.97 2kw4 s ASP 139 N -1.90 -0.00 0.00 2.89 2.15 -1.26 -4.93 116.67 113.61 2kw4 s ASP 139 Ca 0.56 -0.04 0.00 0.00 0.43 0.00 0.00 52.55 53.50 2kw4 s ASP 139 Cb -0.16 0.04 0.00 0.00 -0.30 0.00 0.00 42.92 42.49 2kw4 s ASP 139 CO 0.67 -0.07 0.00 0.18 -0.17 0.00 0.00 175.17 175.78 2kw4 n LEU 140 N -0.78 0.00 -2.91 -1.34 4.77 -1.26 -5.12 117.00 110.35 2kw4 n LEU 140 Ca -0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 56.01 55.97 2kw4 n LEU 140 Cb 0.60 0.21 -0.01 0.00 -2.33 0.00 0.00 43.42 41.90 2kw4 n LEU 140 CO 0.13 -0.21 -0.48 -0.62 -1.33 0.00 0.00 177.39 174.88 2kw4 n GLU 141 N -1.62 -2.26 -3.22 3.23 4.71 -1.26 -4.87 120.64 115.35 2kw4 n GLU 141 Ca 0.00 2.00 -0.45 0.00 -0.01 0.00 0.00 57.16 58.70 2kw4 n GLU 141 Cb 0.00 -3.35 -0.01 0.00 -1.01 0.00 0.00 31.44 27.07 2kw4 n GLU 141 CO 0.00 0.00 0.00 -1.01 0.09 0.00 0.00 177.13 176.21 2kw4 s HIS 142 N -1.16 3.86 0.11 -0.32 3.76 -1.26 -4.96 115.29 115.32 2kw4 s HIS 142 Ca -0.03 -2.25 -0.02 0.00 -0.15 0.00 0.00 55.06 52.61 2kw4 s HIS 142 Cb 0.00 -3.97 0.01 0.00 1.11 0.00 0.00 32.58 29.73 2kw4 s HIS 142 CO 0.43 -1.10 0.17 -2.39 -0.85 0.00 0.00 174.74 171.00 2kw4 n HIS 143 N 4.03 -0.95 -3.46 1.40 1.44 -1.26 -5.19 115.22 111.24 2kw4 n HIS 143 Ca 0.23 -0.66 -0.11 0.00 -2.01 0.00 0.00 57.72 55.18 2kw4 n HIS 143 Cb 0.43 0.20 -0.02 0.00 0.12 0.00 0.00 29.99 30.72 2kw4 n HIS 143 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2kw4 s HIS 144 N -5.20 -0.49 0.17 -1.40 2.46 -1.26 -5.18 115.29 104.39 2kw4 s HIS 144 Ca 0.07 0.28 0.00 0.00 0.47 0.00 0.00 55.06 55.88 2kw4 s HIS 144 Cb -0.01 0.56 0.03 0.00 -0.13 0.00 0.00 32.58 33.04 2kw4 s HIS 144 CO 0.05 -0.81 0.23 -2.39 -2.47 0.00 0.00 174.74 169.35 2kw4 n HIS 145 N -0.36 -3.25 0.00 3.88 1.44 -1.26 -5.06 115.22 110.61 2kw4 n HIS 145 Ca -0.15 -0.42 0.00 0.00 -2.01 0.00 0.00 57.72 55.14 2kw4 n HIS 145 Cb 0.64 -0.17 0.00 0.00 0.12 0.00 0.00 29.99 30.58 2kw4 n HIS 145 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2kw4 n HIS 146 N -1.70 -1.33 1.38 -1.40 -0.00 -1.26 -5.36 115.22 105.55 2kw4 n HIS 146 Ca 0.04 0.00 0.11 0.00 -0.00 0.00 0.00 57.72 57.87 2kw4 n HIS 146 Cb 0.14 0.27 0.65 0.00 -0.00 0.00 0.00 29.99 31.05 2kw4 n HIS 146 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92