#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wey n SER 2 N 0.00 -8.85 -3.53 1.61 2.88 -1.26 -5.08 113.62 99.39 1wey n SER 2 Ca 0.00 1.62 -0.07 0.00 -1.33 0.00 0.00 58.87 59.09 1wey n SER 2 Cb 0.00 -5.18 -0.02 0.00 -0.75 0.00 0.00 64.21 58.26 1wey n SER 2 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wey s SER 3 N -4.49 -0.32 0.02 -3.46 1.04 -1.26 -5.16 113.70 100.07 1wey s SER 3 Ca 0.00 -0.03 -0.10 0.00 0.48 0.00 0.00 55.95 56.30 1wey s SER 3 Cb 0.00 0.36 -0.05 0.00 0.10 0.00 0.00 66.02 66.43 1wey s SER 3 CO 0.00 -0.59 0.35 -0.83 0.98 0.00 0.00 173.24 173.15 1wey s GLY 4 N -2.48 2.35 0.70 7.32 0.00 -1.26 -5.06 107.32 108.88 1wey s GLY 4 Ca 0.06 -0.39 -0.16 0.00 0.00 0.00 0.00 44.72 44.22 1wey s GLY 4 CO -0.08 -0.14 0.95 1.44 0.00 0.00 0.00 173.10 175.28 1wey n SER 5 N 1.31 0.48 -3.02 1.64 7.64 -1.26 -4.67 113.62 115.73 1wey n SER 5 Ca -0.11 0.69 -0.16 0.00 1.01 0.00 0.00 58.87 60.30 1wey n SER 5 Cb 0.53 -1.40 -0.01 0.00 -1.01 0.00 0.00 64.21 62.32 1wey n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wey n SER 6 N -1.42 1.25 -4.98 6.43 7.64 -1.26 -4.75 113.62 116.53 1wey n SER 6 Ca 0.13 -2.98 -0.20 0.00 1.01 0.00 0.00 58.87 56.83 1wey n SER 6 Cb 0.49 -0.59 0.00 0.00 -1.01 0.00 0.00 64.21 63.10 1wey n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wey s GLY 7 N -2.69 1.57 -0.18 0.23 0.00 -1.26 -0.61 107.32 104.38 1wey s GLY 7 Ca 0.37 -1.31 -0.11 0.00 0.00 0.00 0.00 44.72 43.67 1wey s GLY 7 CO -0.05 -1.20 0.45 1.08 0.00 0.00 0.00 173.10 173.38 1wey s LEU 8 N -4.31 -0.13 -0.59 0.66 1.43 -0.48 -3.31 118.68 111.95 1wey s LEU 8 Ca 0.46 0.96 -0.18 0.00 -1.03 0.00 0.00 54.13 54.34 1wey s LEU 8 Cb -0.10 1.49 0.11 0.00 0.03 0.00 0.00 46.19 47.72 1wey s LEU 8 CO 0.33 -0.19 0.67 -0.63 0.23 0.00 0.00 176.35 176.76 1wey s ILE 9 N 1.25 4.90 -0.36 -0.59 -1.09 0.67 -0.71 121.20 125.28 1wey s ILE 9 Ca -0.08 -1.12 -0.18 0.00 -2.23 0.00 0.00 60.65 57.04 1wey s ILE 9 Cb -0.07 -4.47 -0.00 0.00 -1.58 0.00 0.00 42.46 36.34 1wey s ILE 9 CO -0.11 -1.08 0.53 0.00 -1.23 0.00 0.00 174.94 173.04 1wey s ALA 10 N 2.45 3.47 -0.44 9.38 0.00 0.45 -0.47 121.76 136.60 1wey s ALA 10 Ca 0.10 -1.02 -0.17 0.00 0.00 0.00 0.00 51.96 50.88 1wey s ALA 10 Cb -0.25 -3.04 0.03 0.00 0.00 0.00 0.00 23.12 19.86 1wey s ALA 10 CO 0.05 -1.26 0.42 0.00 0.00 0.00 0.00 175.76 174.96 1wey s VAL 12 N 1.98 5.22 -0.04 0.00 1.01 -1.25 -0.94 120.40 126.39 1wey s VAL 12 Ca 0.09 0.29 0.20 0.00 0.00 0.00 0.00 61.98 62.56 1wey s VAL 12 Cb -0.19 -3.60 -0.30 0.00 0.00 0.00 0.00 36.38 32.29 1wey s VAL 12 CO 0.11 0.35 0.41 0.00 0.00 0.00 0.00 175.10 175.98 1wey n ALA 13 N 1.09 2.66 -2.55 5.51 0.00 -1.26 -4.84 120.51 121.12 1wey n ALA 13 Ca -0.10 -0.51 -0.41 0.00 0.00 0.00 0.00 53.44 52.42 1wey n ALA 13 Cb 0.53 -0.64 -0.03 0.00 0.00 0.00 0.00 19.45 19.30 1wey n ALA 13 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1wey s ASN 14 N -4.32 6.20 0.53 0.00 0.01 -1.26 -4.86 114.94 111.24 1wey s ASN 14 Ca -0.07 -0.38 0.27 0.00 -0.71 0.00 0.00 52.86 51.97 1wey s ASN 14 Cb 0.12 -2.56 1.41 0.00 0.41 0.00 0.00 41.25 40.63 1wey s ASN 14 CO 0.81 -1.80 1.96 -0.78 -1.51 0.00 0.00 177.10 175.79 1wey h ASP 15 N 9.97 0.01 -0.66 -1.22 1.82 -1.99 -0.78 116.42 123.58 1wey h ASP 15 Ca -0.28 0.00 0.09 0.00 -0.39 0.00 0.00 57.03 56.45 1wey h ASP 15 Cb 1.05 -0.00 -0.07 0.00 0.68 0.00 0.00 39.33 40.99 1wey h ASP 15 CO 1.27 0.01 0.30 0.44 -1.61 0.00 0.00 179.24 179.65 1wey h ASP 16 N 0.01 0.38 -1.03 2.28 3.32 -2.00 -0.32 116.42 119.06 1wey h ASP 16 Ca 0.31 0.06 0.30 0.00 0.02 0.00 0.00 57.03 57.72 1wey h ASP 16 Cb 1.22 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.73 1wey h ASP 16 CO -0.01 0.22 0.92 0.58 -1.72 0.00 0.00 179.24 179.24 1wey h VAL 17 N 0.53 0.22 -0.82 -1.35 2.07 -1.45 0.87 116.25 116.32 1wey h VAL 17 Ca 0.32 0.00 -0.44 0.00 0.82 0.00 0.00 66.70 67.41 1wey h VAL 17 Cb 0.34 0.30 -0.17 0.00 -1.52 0.00 0.00 31.29 30.25 1wey h VAL 17 CO -0.27 0.00 0.41 0.49 0.02 0.00 0.00 177.57 178.22 1wey n PHE 18 N -3.74 1.62 -4.17 1.57 3.01 -0.13 -3.61 117.46 112.01 1wey n PHE 18 Ca 0.22 -1.99 -0.12 0.00 1.01 0.00 0.00 57.45 56.58 1wey n PHE 18 Cb 1.26 -1.22 -0.10 0.00 -0.01 0.00 0.00 39.48 39.40 1wey n PHE 18 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 1wey s SER 19 N 0.22 1.23 0.20 4.37 0.01 0.30 -5.04 113.70 114.99 1wey s SER 19 Ca 0.48 -0.94 0.25 0.00 1.31 0.00 0.00 55.95 57.05 1wey s SER 19 Cb 0.33 0.07 0.57 0.00 0.21 0.00 0.00 66.02 67.20 1wey s SER 19 CO -0.13 -0.40 1.57 1.05 0.41 0.00 0.00 173.24 175.74 1wey h GLU 20 N 3.15 0.00 0.00 12.44 -0.00 -1.90 -3.36 114.58 124.90 1wey h GLU 20 Ca -0.36 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.00 1wey h GLU 20 Cb 1.17 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.92 1wey h GLU 20 CO 0.61 0.00 0.00 0.43 -0.00 0.00 0.00 179.01 180.05 1wey n SER 21 N -2.32 0.00 0.00 3.06 7.64 -1.26 -4.86 113.62 115.88 1wey n SER 21 Ca 0.04 0.83 0.00 0.00 1.01 0.00 0.00 58.87 60.75 1wey n SER 21 Cb 0.45 -0.33 0.00 0.00 -1.01 0.00 0.00 64.21 63.32 1wey n SER 21 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1wey n GLU 22 N -2.32 0.00 -0.26 1.43 2.13 -1.26 -4.98 120.64 115.39 1wey n GLU 22 Ca 0.00 0.00 0.19 0.00 0.66 0.00 0.00 57.16 58.01 1wey n GLU 22 Cb 0.00 0.00 0.36 0.00 0.27 0.00 0.00 31.44 32.07 1wey n GLU 22 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 1wey n THR 23 N -0.54 -0.32 -0.07 6.31 -1.04 -1.26 0.37 114.28 117.72 1wey n THR 23 Ca 0.00 1.62 -0.12 0.00 -2.04 0.00 0.00 64.05 63.51 1wey n THR 23 Cb 0.00 -2.52 -0.07 0.00 -1.82 0.00 0.00 70.33 65.92 1wey n THR 23 CO 0.00 0.00 0.00 -0.09 -0.64 0.00 0.00 175.07 174.34 1wey h ARG 24 N 0.00 -0.43 -0.66 -2.82 2.43 -1.71 -1.87 114.38 109.32 1wey h ARG 24 Ca 0.58 0.03 0.11 0.00 -0.81 0.00 0.00 59.98 59.89 1wey h ARG 24 Cb 1.42 0.10 -0.12 0.00 -0.42 0.00 0.00 29.97 30.95 1wey h ARG 24 CO -0.65 -0.29 -0.36 0.00 -1.51 0.00 0.00 179.97 177.17 1wey h ALA 25 N 0.10 -0.04 -0.98 2.80 0.00 -0.42 0.24 119.26 120.96 1wey h ALA 25 Ca 0.09 0.18 0.33 0.00 0.00 0.00 0.00 54.91 55.50 1wey h ALA 25 Cb 0.62 0.85 -0.17 0.00 0.00 0.00 0.00 17.79 19.09 1wey h ALA 25 CO -0.50 -0.69 0.36 0.87 0.00 0.00 0.00 179.25 179.29 1wey h LYS 26 N -0.14 0.09 -0.11 0.00 1.57 -1.33 0.49 116.57 117.15 1wey h LYS 26 Ca 0.25 -0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 58.94 1wey h LYS 26 Cb 0.56 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1wey h LYS 26 CO -0.74 0.06 -0.25 0.35 -0.57 0.00 0.00 179.45 178.30 1wey h PHE 27 N 0.10 0.47 0.93 -1.35 3.04 -0.40 -3.24 116.94 116.48 1wey h PHE 27 Ca 0.71 -0.17 -0.04 0.00 3.98 0.00 0.00 57.97 62.44 1wey h PHE 27 Cb 1.68 -0.08 0.01 0.00 2.56 0.00 0.00 35.95 40.11 1wey h PHE 27 CO -0.18 0.87 -0.45 0.93 -2.02 0.00 0.00 178.31 177.45 1wey h GLU 28 N -0.06 -1.21 -0.87 1.11 5.08 0.78 -2.86 114.58 116.55 1wey h GLU 28 Ca 0.00 0.08 0.28 0.00 -1.00 0.00 0.00 59.36 58.72 1wey h GLU 28 Cb 0.85 0.28 -0.16 0.00 0.50 0.00 0.00 28.75 30.21 1wey h GLU 28 CO 0.06 -0.81 0.14 0.45 -1.00 0.00 0.00 179.01 177.85 1wey n SER 29 N -5.63 0.01 -0.26 1.42 2.88 0.11 0.15 113.62 112.30 1wey n SER 29 Ca -0.16 1.47 0.07 0.00 -1.33 0.00 0.00 58.87 58.93 1wey n SER 29 Cb 0.50 -0.59 0.21 0.00 -0.75 0.00 0.00 64.21 63.58 1wey n SER 29 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 1wey h LEU 30 N 0.00 0.07 0.00 2.46 3.38 -1.52 0.48 115.31 120.17 1wey h LEU 30 Ca 0.59 0.15 -0.07 0.00 0.09 0.00 0.00 57.88 58.64 1wey h LEU 30 Cb 1.34 0.19 -0.01 0.00 0.09 0.00 0.00 40.66 42.26 1wey h LEU 30 CO -0.78 -0.03 -0.68 -0.26 0.09 0.00 0.00 178.44 176.78 1wey h PHE 31 N 0.29 0.00 -0.70 1.13 -1.00 0.13 -3.39 116.94 113.40 1wey h PHE 31 Ca 0.45 0.00 0.14 0.00 2.81 0.00 0.00 57.97 61.37 1wey h PHE 31 Cb 0.79 0.00 -0.13 0.00 3.61 0.00 0.00 35.95 40.21 1wey h PHE 31 CO -0.24 0.49 -0.15 -0.09 -1.61 0.00 0.00 178.31 176.71 1wey h ARG 32 N -1.00 0.01 -1.44 1.51 1.12 -0.30 0.27 114.38 114.55 1wey h ARG 32 Ca -0.11 -0.00 0.42 0.00 -1.11 0.00 0.00 59.98 59.18 1wey h ARG 32 Cb 0.73 -0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 30.63 1wey h ARG 32 CO -0.06 0.01 1.23 -2.37 -3.11 0.00 0.00 179.97 175.66 1wey n THR 33 N -5.44 0.00 0.00 0.20 5.66 0.17 -1.47 114.28 113.39 1wey n THR 33 Ca 0.10 1.27 0.00 0.00 -3.05 0.00 0.00 64.05 62.37 1wey n THR 33 Cb 0.37 -2.18 0.00 0.00 -1.55 0.00 0.00 70.33 66.97 1wey n THR 33 CO 0.00 0.00 0.00 -1.22 -3.05 0.00 0.00 175.07 170.80 1wey n TYR 34 N -3.46 0.00 -4.34 1.09 4.01 0.95 -4.95 117.16 110.46 1wey n TYR 34 Ca 0.32 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.73 1wey n TYR 34 Cb 1.66 -0.33 -0.09 0.00 -0.31 0.00 0.00 39.34 40.27 1wey n TYR 34 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 1wey s ASP 35 N -3.14 5.14 0.13 7.72 -1.08 -0.54 -5.01 116.67 119.89 1wey s ASP 35 Ca 0.00 0.05 0.23 0.00 -0.52 0.00 0.00 52.55 52.31 1wey s ASP 35 Cb 0.00 -1.38 0.11 0.00 -1.46 0.00 0.00 42.92 40.19 1wey s ASP 35 CO 0.00 0.32 1.10 2.29 0.52 0.00 0.00 175.17 179.40 1wey n LYS 36 N 1.71 0.43 -1.22 4.34 2.85 -1.26 -3.93 118.16 121.07 1wey n LYS 36 Ca -0.16 0.06 -0.24 0.00 -1.05 0.00 0.00 58.31 56.93 1wey n LYS 36 Cb 0.53 -1.71 0.18 0.00 -0.65 0.00 0.00 35.03 33.38 1wey n LYS 36 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1wey n ASP 37 N -2.29 3.77 -4.71 -5.58 9.92 -1.26 -4.95 116.55 111.45 1wey n ASP 37 Ca 0.01 -3.60 -0.38 0.00 -0.53 0.00 0.00 54.79 50.29 1wey n ASP 37 Cb 0.49 -0.84 -0.06 0.00 -0.64 0.00 0.00 41.12 40.07 1wey n ASP 37 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 1wey s THR 38 N -3.28 5.16 -0.11 -3.53 -4.23 -1.25 -4.39 115.64 104.00 1wey s THR 38 Ca 0.57 1.00 -0.11 0.00 -1.18 0.00 0.00 61.69 61.96 1wey s THR 38 Cb 0.48 -3.84 -0.05 0.00 1.34 0.00 0.00 72.50 70.43 1wey s THR 38 CO 0.11 0.29 0.26 0.42 -0.54 0.00 0.00 174.62 175.16 1wey s THR 39 N 0.85 5.31 -0.16 3.99 -4.23 0.30 -4.92 115.64 116.78 1wey s THR 39 Ca 0.27 0.48 -0.01 0.00 -1.18 0.00 0.00 61.69 61.25 1wey s THR 39 Cb -0.15 -3.56 -0.01 0.00 1.34 0.00 0.00 72.50 70.12 1wey s THR 39 CO 0.11 0.52 -0.11 -0.36 -0.54 0.00 0.00 174.62 174.24 1wey s PHE 40 N -0.45 2.85 -0.27 3.99 0.40 -1.26 -0.84 117.98 122.40 1wey s PHE 40 Ca 0.17 -0.86 0.02 0.00 -0.60 0.00 0.00 56.93 55.66 1wey s PHE 40 Cb -0.13 -1.93 0.07 0.00 0.51 0.00 0.00 43.02 41.53 1wey s PHE 40 CO 0.06 -0.39 -0.04 -0.65 0.70 0.00 0.00 175.22 174.89 1wey s GLN 41 N 0.81 1.76 -0.20 0.44 -0.21 0.64 -4.96 119.66 117.95 1wey s GLN 41 Ca -0.04 -1.32 -0.20 0.00 0.02 0.00 0.00 55.36 53.83 1wey s GLN 41 Cb -0.15 -2.79 -0.03 0.00 1.00 0.00 0.00 33.01 31.04 1wey s GLN 41 CO 0.01 -0.68 0.58 0.71 -2.12 0.00 0.00 175.29 173.78 1wey s TYR 42 N 1.20 3.38 -0.44 0.91 1.51 -1.26 -0.02 117.35 122.62 1wey s TYR 42 Ca -0.02 0.86 -0.03 0.00 -1.01 0.00 0.00 57.07 56.87 1wey s TYR 42 Cb -0.19 -2.74 0.12 0.00 -0.11 0.00 0.00 41.96 39.03 1wey s TYR 42 CO -0.07 -0.14 0.24 -0.06 -1.11 0.00 0.00 175.55 174.41 1wey s PHE 43 N 1.77 3.56 0.42 2.71 0.08 -0.06 -4.94 117.98 121.53 1wey s PHE 43 Ca 0.27 -2.43 0.19 0.00 0.12 0.00 0.00 56.93 55.08 1wey s PHE 43 Cb -0.16 -3.24 1.12 0.00 -0.57 0.00 0.00 43.02 40.17 1wey s PHE 43 CO 0.10 -0.96 1.99 -0.22 -0.10 0.00 0.00 175.22 176.04 1wey h LYS 44 N 7.94 0.00 -0.60 0.44 3.64 -1.95 0.97 116.57 127.01 1wey h LYS 44 Ca -0.12 0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.18 1wey h LYS 44 Cb 1.04 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.83 1wey h LYS 44 CO 0.71 0.19 0.05 0.77 -2.27 0.00 0.00 179.45 178.91 1wey h SER 45 N 0.00 0.97 -0.08 4.20 0.02 -1.96 -3.11 113.55 113.60 1wey h SER 45 Ca -0.00 -0.24 0.00 0.00 -0.84 0.00 0.00 61.79 60.71 1wey h SER 45 Cb 0.38 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.66 1wey h SER 45 CO 0.02 1.00 0.00 0.49 -1.14 0.00 0.00 176.83 177.20 1wey n PHE 46 N -4.20 0.28 -3.76 3.45 3.72 -0.96 -4.92 117.46 111.06 1wey n PHE 46 Ca 0.04 -0.96 -0.28 0.00 -0.05 0.00 0.00 57.45 56.20 1wey n PHE 46 Cb 0.31 -0.20 -0.06 0.00 -0.94 0.00 0.00 39.48 38.59 1wey n PHE 46 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 1wey n LYS 47 N -1.15 -0.86 -4.38 -1.08 4.76 0.33 -4.88 118.16 110.90 1wey n LYS 47 Ca 0.17 0.09 -0.28 0.00 -2.87 0.00 0.00 58.31 55.42 1wey n LYS 47 Cb 0.71 -3.09 -0.07 0.00 -1.84 0.00 0.00 35.03 30.74 1wey n LYS 47 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1wey s ARG 48 N -5.81 2.16 -0.24 1.97 0.52 -0.60 -3.80 118.95 113.15 1wey s ARG 48 Ca 0.36 -2.09 -0.03 0.00 -0.52 0.00 0.00 55.73 53.45 1wey s ARG 48 Cb -0.21 -1.79 0.10 0.00 0.52 0.00 0.00 34.95 33.57 1wey s ARG 48 CO 0.74 -0.25 0.21 0.08 0.02 0.00 0.00 175.30 176.10 1wey s VAL 49 N -2.73 -0.27 -0.42 3.52 1.01 0.11 -0.88 120.40 120.74 1wey s VAL 49 Ca 0.29 -0.34 -0.26 0.00 0.00 0.00 0.00 61.98 61.66 1wey s VAL 49 Cb 0.04 -0.80 0.02 0.00 0.00 0.00 0.00 36.38 35.64 1wey s VAL 49 CO 0.16 -0.38 0.97 -0.60 0.00 0.00 0.00 175.10 175.25 1wey s ARG 50 N 2.27 3.71 -0.39 2.72 3.52 0.97 -0.41 118.95 131.33 1wey s ARG 50 Ca 0.07 0.43 -0.06 0.00 -0.13 0.00 0.00 55.73 56.05 1wey s ARG 50 Cb -0.15 -3.87 0.08 0.00 -1.56 0.00 0.00 34.95 29.45 1wey s ARG 50 CO -0.22 -1.13 0.19 0.42 -0.81 0.00 0.00 175.30 173.75 1wey s ILE 51 N 3.78 3.76 -0.15 4.11 1.01 0.12 -0.26 121.20 133.56 1wey s ILE 51 Ca 0.40 -1.52 -0.15 0.00 0.00 0.00 0.00 60.65 59.37 1wey s ILE 51 Cb -0.10 -3.33 -0.04 0.00 0.01 0.00 0.00 42.46 39.00 1wey s ILE 51 CO 0.24 -0.45 0.35 0.20 0.00 0.00 0.00 174.94 175.27 1wey s ASN 52 N 1.83 6.50 0.52 3.58 0.01 -0.02 -1.38 114.94 125.98 1wey s ASN 52 Ca 0.03 0.58 0.07 0.00 -0.71 0.00 0.00 52.86 52.83 1wey s ASN 52 Cb -0.22 -2.21 0.04 0.00 0.41 0.00 0.00 41.25 39.27 1wey s ASN 52 CO 0.00 0.06 0.54 -0.36 -1.51 0.00 0.00 177.10 175.83 1wey s PHE 53 N 0.56 1.85 -0.12 2.20 0.40 0.22 -0.54 117.98 122.55 1wey s PHE 53 Ca 0.19 -0.70 0.22 0.00 -0.60 0.00 0.00 56.93 56.04 1wey s PHE 53 Cb -0.14 -2.10 -0.22 0.00 0.51 0.00 0.00 43.02 41.08 1wey s PHE 53 CO 0.06 -0.63 0.68 -1.13 0.70 0.00 0.00 175.22 174.90 1wey n SER 54 N -1.89 0.31 -3.94 1.36 3.41 -1.26 -4.55 113.62 107.06 1wey n SER 54 Ca 0.06 0.09 -0.12 0.00 -0.26 0.00 0.00 58.87 58.64 1wey n SER 54 Cb 0.62 1.45 -0.13 0.00 -0.26 0.00 0.00 64.21 65.90 1wey n SER 54 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1wey s ASN 55 N -4.76 0.25 0.36 4.04 2.20 -1.26 -4.97 114.94 110.80 1wey s ASN 55 Ca -0.05 -0.25 0.27 0.00 -0.94 0.00 0.00 52.86 51.89 1wey s ASN 55 Cb 0.13 0.03 1.13 0.00 -2.00 0.00 0.00 41.25 40.54 1wey s ASN 55 CO 0.87 -0.12 1.81 1.55 -2.94 0.00 0.00 177.10 178.27 1wey h PRO 56 N 5.43 0.00 0.54 3.55 0.13 -1.85 -3.20 132.00 136.59 1wey h PRO 56 Ca -0.29 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.82 1wey h PRO 56 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.34 1wey h PRO 56 CO 0.46 0.00 -0.26 -0.07 -0.23 0.00 0.00 178.00 177.90 1wey h LEU 57 N 0.00 -0.61 -0.44 1.56 3.38 -1.98 -3.27 115.31 113.95 1wey h LEU 57 Ca 0.00 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.06 1wey h LEU 57 Cb 0.40 0.16 -0.06 0.00 0.09 0.00 0.00 40.66 41.25 1wey h LEU 57 CO 0.00 -0.36 0.11 -1.28 0.09 0.00 0.00 178.44 177.01 1wey h SER 58 N -0.89 0.07 -1.03 -0.43 0.87 -2.00 -1.84 113.55 108.29 1wey h SER 58 Ca -0.07 0.07 0.35 0.00 -1.23 0.00 0.00 61.79 60.90 1wey h SER 58 Cb 0.55 0.08 -0.09 0.00 -0.44 0.00 0.00 62.40 62.50 1wey h SER 58 CO 0.12 0.07 0.68 0.00 -0.53 0.00 0.00 176.83 177.17 1wey n ALA 59 N -2.44 1.02 0.08 6.23 0.00 -1.21 0.75 120.51 124.94 1wey n ALA 59 Ca 0.04 0.60 -0.08 0.00 0.00 0.00 0.00 53.44 54.00 1wey n ALA 59 Cb 0.19 -0.76 -0.05 0.00 0.00 0.00 0.00 19.45 18.83 1wey n ALA 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wey h ALA 60 N 1.08 -0.31 -0.07 0.00 0.00 -1.41 -3.19 119.26 115.37 1wey h ALA 60 Ca 0.63 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 55.41 1wey h ALA 60 Cb 2.10 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 20.01 1wey h ALA 60 CO -0.29 -0.32 0.30 -0.44 0.00 0.00 0.00 179.25 178.50 1wey h ASP 61 N -1.01 0.00 1.14 0.00 3.32 0.27 0.46 116.42 120.60 1wey h ASP 61 Ca -0.03 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.91 1wey h ASP 61 Cb 0.40 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.93 1wey h ASP 61 CO 0.05 0.00 -0.51 0.00 -1.72 0.00 0.00 179.24 177.06 1wey h ALA 62 N 1.46 0.78 0.05 3.45 0.00 -0.97 -2.53 119.26 121.50 1wey h ALA 62 Ca 0.03 -0.46 -0.34 0.00 0.00 0.00 0.00 54.91 54.14 1wey h ALA 62 Cb 0.64 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.31 1wey h ALA 62 CO -0.00 0.64 -1.99 -2.13 0.00 0.00 0.00 179.25 175.77 1wey n ARG 63 N -3.38 0.69 -0.13 0.00 0.63 0.15 -3.25 116.66 111.37 1wey n ARG 63 Ca 0.01 0.23 -0.10 0.00 -0.92 0.00 0.00 57.85 57.07 1wey n ARG 63 Cb 0.66 -1.70 0.03 0.00 0.45 0.00 0.00 32.46 31.90 1wey n ARG 63 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 1wey h LEU 64 N 0.03 0.95 0.00 6.15 5.85 -1.26 -2.74 115.31 124.30 1wey h LEU 64 Ca -0.40 -0.36 0.00 0.00 0.84 0.00 0.00 57.88 57.96 1wey h LEU 64 Cb 2.03 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 42.80 1wey h LEU 64 CO 0.06 1.13 -0.09 0.54 -0.34 0.00 0.00 178.44 179.74 1wey n ARG 65 N -4.11 0.21 0.00 1.25 1.74 -0.95 -4.87 116.66 109.93 1wey n ARG 65 Ca -0.00 0.15 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 1wey n ARG 65 Cb 0.46 -1.73 0.00 0.00 -1.02 0.00 0.00 32.46 30.17 1wey n ARG 65 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1wey n LEU 66 N -2.08 0.00 0.00 0.55 4.77 -1.03 -4.93 117.00 114.27 1wey n LEU 66 Ca 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.04 1wey n LEU 66 Cb 0.41 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.50 1wey n LEU 66 CO 0.31 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.94 1wey n HIS 67 N 0.00 0.00 -0.51 -1.77 -0.00 -1.25 -3.93 115.22 107.75 1wey n HIS 67 Ca 0.00 0.00 0.39 0.00 0.46 0.00 0.00 57.72 58.57 1wey n HIS 67 Cb 0.00 0.00 0.61 0.00 -0.12 0.00 0.00 29.99 30.48 1wey n HIS 67 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 1wey n LYS 68 N 5.30 -0.00 -0.89 1.57 5.02 -0.72 -3.48 118.16 124.95 1wey n LYS 68 Ca 0.00 0.85 -0.35 0.00 -2.02 0.00 0.00 58.31 56.79 1wey n LYS 68 Cb 0.00 -1.91 -0.05 0.00 -0.02 0.00 0.00 35.03 33.05 1wey n LYS 68 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1wey n THR 69 N -3.60 0.00 -2.09 -0.18 -2.24 -1.25 -4.10 114.28 100.82 1wey n THR 69 Ca 0.34 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.84 1wey n THR 69 Cb 1.49 -0.01 -0.05 0.00 -2.10 0.00 0.00 70.33 69.66 1wey n THR 69 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1wey s GLU 70 N 0.05 2.64 -0.34 -0.78 2.02 -1.26 -3.57 118.70 117.45 1wey s GLU 70 Ca 0.54 -0.45 -0.22 0.00 0.02 0.00 0.00 54.97 54.87 1wey s GLU 70 Cb -0.76 -5.11 0.00 0.00 0.10 0.00 0.00 34.13 28.37 1wey s GLU 70 CO 0.34 -3.34 0.72 0.12 0.02 0.00 0.00 175.26 173.12 1wey s PHE 71 N 9.75 3.16 -1.46 1.61 2.19 -1.05 -4.02 117.98 128.16 1wey s PHE 71 Ca 0.68 0.56 -0.06 0.00 0.33 0.00 0.00 56.93 58.44 1wey s PHE 71 Cb -0.06 -3.22 0.03 0.00 -1.31 0.00 0.00 43.02 38.46 1wey s PHE 71 CO -0.00 -0.62 0.51 1.28 1.83 0.00 0.00 175.22 178.21 1wey n LEU 72 N 6.17 -2.22 -0.20 6.12 7.99 -1.26 -0.29 117.00 133.32 1wey n LEU 72 Ca 0.01 -0.28 -0.03 0.00 -0.01 0.00 0.00 56.01 55.71 1wey n LEU 72 Cb 0.48 -2.67 -0.01 0.00 -0.11 0.00 0.00 43.42 41.11 1wey n LEU 72 CO 0.50 0.17 -0.02 0.61 -1.51 0.00 0.00 177.39 177.13 1wey n GLY 73 N -1.35 0.54 2.81 -0.72 0.00 -1.26 -4.99 105.19 100.23 1wey n GLY 73 Ca -0.09 -0.25 -0.28 0.00 0.00 0.00 0.00 46.02 45.40 1wey n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wey s LYS 74 N -1.38 1.00 0.12 1.61 -0.14 0.60 -5.09 119.74 116.47 1wey s LYS 74 Ca 0.00 -0.51 -0.32 0.00 -1.36 0.00 0.00 55.97 53.78 1wey s LYS 74 Cb 0.00 -2.09 -0.11 0.00 -1.68 0.00 0.00 37.83 33.94 1wey s LYS 74 CO 0.00 -0.56 1.82 -1.91 -0.76 0.00 0.00 175.35 173.94 1wey n GLU 75 N 4.95 2.74 -4.28 1.68 2.13 -1.26 -2.54 120.64 124.05 1wey n GLU 75 Ca -0.10 0.99 -0.33 0.00 0.66 0.00 0.00 57.16 58.39 1wey n GLU 75 Cb 0.47 -2.88 -0.09 0.00 0.27 0.00 0.00 31.44 29.21 1wey n GLU 75 CO 0.00 0.00 0.00 1.41 -0.41 0.00 0.00 177.13 178.13 1wey s MET 76 N 2.57 2.82 0.30 5.31 -2.45 -1.23 -4.42 119.30 122.20 1wey s MET 76 Ca 0.82 -0.59 0.08 0.00 -1.25 0.00 0.00 55.69 54.75 1wey s MET 76 Cb -0.50 -2.69 -0.03 0.00 1.25 0.00 0.00 34.83 32.85 1wey s MET 76 CO 0.37 0.63 0.21 0.15 1.05 0.00 0.00 175.02 177.44 1wey s LYS 77 N -1.51 2.72 -0.06 4.11 1.02 -0.12 -1.75 119.74 124.15 1wey s LYS 77 Ca 0.19 -1.24 -0.12 0.00 0.02 0.00 0.00 55.97 54.81 1wey s LYS 77 Cb -0.12 -2.44 0.02 0.00 -0.52 0.00 0.00 37.83 34.78 1wey s LYS 77 CO 0.10 0.24 0.30 -0.51 -0.92 0.00 0.00 175.35 174.56 1wey s LEU 78 N -3.89 0.89 -0.02 3.17 1.43 -1.26 0.10 118.68 119.11 1wey s LEU 78 Ca 0.36 0.31 0.00 0.00 -1.03 0.00 0.00 54.13 53.77 1wey s LEU 78 Cb -0.06 1.13 0.02 0.00 0.03 0.00 0.00 46.19 47.30 1wey s LEU 78 CO 0.25 -0.29 -0.00 -0.31 0.23 0.00 0.00 176.35 176.23 1wey s TYR 79 N -0.66 0.21 -0.62 0.29 1.51 0.38 -4.97 117.35 113.48 1wey s TYR 79 Ca -0.08 0.01 -0.26 0.00 -1.01 0.00 0.00 57.07 55.73 1wey s TYR 79 Cb -0.04 -0.26 -0.06 0.00 -0.11 0.00 0.00 41.96 41.49 1wey s TYR 79 CO 0.02 -0.07 2.19 -0.06 -1.11 0.00 0.00 175.55 176.53 1wey s PHE 80 N 0.58 1.34 0.06 2.71 0.08 -1.26 -0.24 117.98 121.25 1wey s PHE 80 Ca -0.05 1.30 -0.37 0.00 0.12 0.00 0.00 56.93 57.93 1wey s PHE 80 Cb -0.08 -3.76 -0.19 0.00 -0.57 0.00 0.00 43.02 38.41 1wey s PHE 80 CO -0.01 -2.22 0.94 0.00 -0.10 0.00 0.00 175.22 173.83 1wey n ALA 81 N 15.19 -3.34 -2.95 5.36 0.00 -1.21 -4.91 120.51 128.65 1wey n ALA 81 Ca 0.34 0.56 -0.11 0.00 0.00 0.00 0.00 53.44 54.22 1wey n ALA 81 Cb 0.51 -1.74 -0.07 0.00 0.00 0.00 0.00 19.45 18.16 1wey n ALA 81 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 1wey s GLN 82 N -0.25 0.84 0.28 0.00 0.74 -1.26 -4.77 119.66 115.25 1wey s GLN 82 Ca 0.84 -0.59 -0.30 0.00 0.05 0.00 0.00 55.36 55.36 1wey s GLN 82 Cb -1.17 0.36 -0.12 0.00 1.10 0.00 0.00 33.01 33.19 1wey s GLN 82 CO 0.56 -0.28 1.62 -0.08 -0.55 0.00 0.00 175.29 176.57 1wey s THR 83 N -2.86 2.02 0.00 -0.34 -1.32 -1.26 -2.83 115.64 109.04 1wey s THR 83 Ca -0.03 0.01 0.00 0.00 -1.21 0.00 0.00 61.69 60.46 1wey s THR 83 Cb 0.00 -3.01 0.00 0.00 -1.51 0.00 0.00 72.50 67.98 1wey s THR 83 CO -0.05 0.00 0.00 0.18 -2.21 0.00 0.00 174.62 172.54 1wey n LEU 84 N 2.41 0.00 -2.35 9.08 4.77 -1.26 -4.61 117.00 125.04 1wey n LEU 84 Ca 0.09 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 56.05 1wey n LEU 84 Cb 0.37 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.46 1wey n LEU 84 CO 0.64 0.00 -0.15 1.57 -1.33 0.00 0.00 177.39 178.12 1wey n HIS 85 N 0.00 -2.49 -1.60 -1.77 -0.00 -1.13 -4.91 115.22 103.33 1wey n HIS 85 Ca 0.00 1.06 -0.44 0.00 0.46 0.00 0.00 57.72 58.80 1wey n HIS 85 Cb 0.00 -3.20 -0.01 0.00 -0.12 0.00 0.00 29.99 26.66 1wey n HIS 85 CO 0.00 0.00 0.00 -0.89 0.46 0.00 0.00 176.34 175.91 1wey n ILE 86 N 0.06 2.04 0.00 3.57 5.41 -1.26 -4.86 119.36 124.31 1wey n ILE 86 Ca 0.04 -0.50 0.00 0.00 1.00 0.00 0.00 62.75 63.29 1wey n ILE 86 Cb 0.15 -1.04 0.00 0.00 -0.71 0.00 0.00 39.64 38.03 1wey n ILE 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1wey n GLY 87 N 1.20 1.79 3.56 7.39 0.00 -1.26 -5.06 105.19 112.81 1wey n GLY 87 Ca 0.09 -0.14 -0.35 0.00 0.00 0.00 0.00 46.02 45.62 1wey n GLY 87 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wey s SER 88 N 0.00 5.53 -0.41 1.61 0.15 -1.26 -4.83 113.70 114.49 1wey s SER 88 Ca 0.00 -0.43 0.06 0.00 0.70 0.00 0.00 55.95 56.28 1wey s SER 88 Cb 0.00 -2.55 0.17 0.00 -1.71 0.00 0.00 66.02 61.93 1wey s SER 88 CO 0.00 -2.31 0.55 -0.55 1.20 0.00 0.00 173.24 172.13 1wey s SER 89 N 7.00 -0.52 0.56 5.45 0.15 -1.26 -5.16 113.70 119.92 1wey s SER 89 Ca 0.61 -1.26 0.02 0.00 0.70 0.00 0.00 55.95 56.01 1wey s SER 89 Cb -0.08 1.40 0.05 0.00 -1.71 0.00 0.00 66.02 65.68 1wey s SER 89 CO 0.07 -0.18 0.79 -2.28 1.20 0.00 0.00 173.24 172.84 1wey s HIS 90 N 1.51 2.64 -0.29 3.44 2.46 -1.26 -5.12 115.29 118.66 1wey s HIS 90 Ca 0.19 -0.10 -0.23 0.00 0.47 0.00 0.00 55.06 55.39 1wey s HIS 90 Cb -0.07 -2.74 0.18 0.00 -0.13 0.00 0.00 32.58 29.81 1wey s HIS 90 CO -0.06 -0.96 1.30 -1.17 -2.47 0.00 0.00 174.74 171.38 1wey s LEU 91 N -4.78 -0.17 -0.64 8.88 2.96 -1.26 -5.11 118.68 118.57 1wey s LEU 91 Ca 0.58 0.31 0.05 0.00 -0.22 0.00 0.00 54.13 54.85 1wey s LEU 91 Cb -0.10 1.31 0.16 0.00 0.50 0.00 0.00 46.19 48.07 1wey s LEU 91 CO 0.39 -0.05 0.44 0.00 -1.32 0.00 0.00 176.35 175.81 1wey s ALA 92 N 0.29 3.36 0.85 5.97 0.00 -1.26 -5.11 121.76 125.86 1wey s ALA 92 Ca 0.03 -3.55 -0.11 0.00 0.00 0.00 0.00 51.96 48.34 1wey s ALA 92 Cb -0.05 -2.07 0.10 0.00 0.00 0.00 0.00 23.12 21.10 1wey s ALA 92 CO -0.13 -2.07 1.09 -1.25 0.00 0.00 0.00 175.76 173.40 1wey s PRO 93 N -1.08 1.65 0.88 0.00 0.04 -1.26 -5.03 135.00 130.20 1wey s PRO 93 Ca 0.25 0.95 -0.11 0.00 0.04 0.00 0.00 61.00 62.13 1wey s PRO 93 Cb -0.06 -1.84 0.12 0.00 0.04 0.00 0.00 34.50 32.76 1wey s PRO 93 CO -0.15 -2.01 1.09 -1.25 0.04 0.00 0.00 177.00 174.72 1wey s PRO 94 N -4.92 1.35 -0.84 0.56 0.04 -1.26 -5.00 135.00 124.92 1wey s PRO 94 Ca 0.62 0.85 -0.05 0.00 0.04 0.00 0.00 61.00 62.47 1wey s PRO 94 Cb -0.18 -1.82 0.21 0.00 0.04 0.00 0.00 34.50 32.76 1wey s PRO 94 CO 0.57 -2.18 0.73 -0.80 0.04 0.00 0.00 177.00 175.35 1wey s ASN 95 N -3.42 6.10 0.53 6.66 -0.87 -1.26 -5.07 114.94 117.61 1wey s ASN 95 Ca 0.63 -3.30 -0.20 0.00 -1.57 0.00 0.00 52.86 48.42 1wey s ASN 95 Cb -0.18 -1.99 -0.06 0.00 -0.02 0.00 0.00 41.25 39.01 1wey s ASN 95 CO 0.57 -0.31 1.13 -2.16 -2.57 0.00 0.00 177.10 173.76 1wey s PRO 96 N -0.74 3.41 -0.12 -0.60 0.04 -1.26 -5.01 135.00 130.72 1wey s PRO 96 Ca 0.23 1.63 -0.14 0.00 0.04 0.00 0.00 61.00 62.77 1wey s PRO 96 Cb -0.12 -2.06 -0.05 0.00 0.04 0.00 0.00 34.50 32.32 1wey s PRO 96 CO -0.09 -0.81 -0.27 -3.47 0.04 0.00 0.00 177.00 172.41 1wey n ASP 97 N -1.19 1.67 -0.80 6.66 2.03 -1.26 -5.13 116.55 118.52 1wey n ASP 97 Ca 0.11 0.27 0.05 0.00 0.52 0.00 0.00 54.79 55.75 1wey n ASP 97 Cb 0.51 -0.65 -0.03 0.00 -0.72 0.00 0.00 41.12 40.23 1wey n ASP 97 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1wey n LYS 98 N -4.16 -1.96 -3.60 -0.67 0.00 -1.26 -5.10 118.16 101.41 1wey n LYS 98 Ca -0.11 1.57 0.01 0.00 0.00 0.00 0.00 58.31 59.78 1wey n LYS 98 Cb 0.39 -2.10 -0.01 0.00 0.00 0.00 0.00 35.03 33.31 1wey n LYS 98 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1wey s SER 99 N -5.10 -0.04 0.00 3.14 0.15 -1.26 -5.19 113.70 105.40 1wey s SER 99 Ca 0.00 -0.04 0.00 0.00 0.70 0.00 0.00 55.95 56.61 1wey s SER 99 Cb 0.00 0.07 0.00 0.00 -1.71 0.00 0.00 66.02 64.38 1wey s SER 99 CO 0.00 -0.13 0.00 0.61 1.20 0.00 0.00 173.24 174.92 1wey n GLY 100 N -0.34 1.44 3.59 9.45 0.00 -1.26 -5.18 105.19 112.90 1wey n GLY 100 Ca -0.05 -0.17 -0.30 0.00 0.00 0.00 0.00 46.02 45.50 1wey n GLY 100 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wey s PRO 101 N -1.60 -1.20 0.21 1.61 0.04 -1.26 -5.09 135.00 127.72 1wey s PRO 101 Ca 0.00 -0.05 -0.22 0.00 0.04 0.00 0.00 61.00 60.76 1wey s PRO 101 Cb 0.00 -1.60 0.06 0.00 0.04 0.00 0.00 34.50 33.00 1wey s PRO 101 CO 0.00 -3.70 0.92 -1.54 0.04 0.00 0.00 177.00 172.72 1wey s SER 102 N -3.88 -0.12 0.32 6.66 1.04 -1.26 -5.16 113.70 111.30 1wey s SER 102 Ca 0.71 -0.60 0.00 0.00 0.48 0.00 0.00 55.95 56.54 1wey s SER 102 Cb -0.10 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1wey s SER 102 CO 0.56 -1.10 0.00 -1.20 0.98 0.00 0.00 173.24 172.48 1wey n SER 103 N -0.77 -4.25 0.00 7.02 7.64 -1.26 -5.39 113.62 116.62 1wey n SER 103 Ca -0.05 0.85 0.00 0.00 1.01 0.00 0.00 58.87 60.68 1wey n SER 103 Cb 0.60 -2.48 0.00 0.00 -1.01 0.00 0.00 64.21 61.32 1wey n SER 103 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64