#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 -0.42 -4.06 1.61 7.64 -1.26 -4.89 113.62 112.24 1wey n SER 2 Ca 0.00 0.88 -0.35 0.00 1.01 0.00 0.00 58.87 60.41 1wey n SER 2 Cb 0.00 -0.72 -0.10 0.00 -1.01 0.00 0.00 64.21 62.38 1wey n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1wey s SER 3 N -0.33 5.19 -0.08 6.43 0.01 -1.26 -5.05 113.70 118.60 1wey s SER 3 Ca 0.61 -3.10 0.03 0.00 1.31 0.00 0.00 55.95 54.80 1wey s SER 3 Cb -0.86 -1.82 0.01 0.00 0.21 0.00 0.00 66.02 63.56 1wey s SER 3 CO 0.44 -0.30 -0.15 -0.83 0.41 0.00 0.00 173.24 172.80 1wey s GLY 4 N 0.25 0.95 -0.25 3.44 0.00 -1.26 -4.63 107.32 105.83 1wey s GLY 4 Ca 0.19 -0.59 -0.17 0.00 0.00 0.00 0.00 44.72 44.15 1wey s GLY 4 CO -0.05 0.04 -0.13 -1.14 0.00 0.00 0.00 173.10 171.82 1wey n SER 5 N 3.81 1.92 -3.80 1.64 3.41 -1.26 -5.01 113.62 114.33 1wey n SER 5 Ca -0.21 0.38 -0.32 0.00 -0.26 0.00 0.00 58.87 58.46 1wey n SER 5 Cb 0.52 -0.88 0.02 0.00 -0.26 0.00 0.00 64.21 63.62 1wey n SER 5 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1wey n SER 6 N -4.34 -3.85 -4.97 4.04 2.88 -1.26 -4.03 113.62 102.09 1wey n SER 6 Ca -0.44 -1.05 -0.19 0.00 -1.33 0.00 0.00 58.87 55.87 1wey n SER 6 Cb 0.78 -3.09 -0.01 0.00 -0.75 0.00 0.00 64.21 61.15 1wey n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wey s GLY 7 N -3.72 1.76 -0.14 0.46 0.00 -1.26 -0.90 107.32 103.52 1wey s GLY 7 Ca 0.35 -1.57 -0.08 0.00 0.00 0.00 0.00 44.72 43.42 1wey s GLY 7 CO 0.88 -1.45 0.34 1.08 0.00 0.00 0.00 173.10 173.95 1wey s LEU 8 N -4.21 0.22 -0.62 0.66 1.43 0.11 -3.22 118.68 113.07 1wey s LEU 8 Ca 0.48 0.72 -0.12 0.00 -1.03 0.00 0.00 54.13 54.19 1wey s LEU 8 Cb -0.09 1.10 0.16 0.00 0.03 0.00 0.00 46.19 47.39 1wey s LEU 8 CO 0.31 -0.17 0.53 -0.63 0.23 0.00 0.00 176.35 176.62 1wey s ILE 9 N 1.14 4.85 -0.06 -0.59 -1.09 0.89 -0.30 121.20 126.04 1wey s ILE 9 Ca -0.08 -2.07 -0.15 0.00 -2.23 0.00 0.00 60.65 56.12 1wey s ILE 9 Cb -0.08 -4.10 -0.05 0.00 -1.58 0.00 0.00 42.46 36.65 1wey s ILE 9 CO -0.09 -0.89 0.40 0.00 -1.23 0.00 0.00 174.94 173.13 1wey s ALA 10 N 0.88 3.62 -0.27 9.38 0.00 0.18 -0.50 121.76 135.04 1wey s ALA 10 Ca 0.10 -0.26 -0.02 0.00 0.00 0.00 0.00 51.96 51.78 1wey s ALA 10 Cb -0.22 -2.45 0.04 0.00 0.00 0.00 0.00 23.12 20.49 1wey s ALA 10 CO -0.03 0.28 -0.03 0.00 0.00 0.00 0.00 175.76 175.98 1wey s VAL 12 N 1.30 5.21 -0.03 0.00 1.01 -1.26 -1.01 120.40 125.62 1wey s VAL 12 Ca -0.02 -0.14 0.10 0.00 0.00 0.00 0.00 61.98 61.92 1wey s VAL 12 Cb -0.18 -3.37 -0.23 0.00 0.00 0.00 0.00 36.38 32.60 1wey s VAL 12 CO -0.03 0.42 0.71 0.00 0.00 0.00 0.00 175.10 176.20 1wey h ALA 13 N 4.25 0.69 -1.48 5.51 0.00 -1.89 -3.44 119.26 122.89 1wey h ALA 13 Ca -0.51 -1.39 -0.50 0.00 0.00 0.00 0.00 54.91 52.51 1wey h ALA 13 Cb 1.20 0.44 -0.04 0.00 0.00 0.00 0.00 17.79 19.39 1wey h ALA 13 CO 0.64 1.52 1.33 -0.80 0.00 0.00 0.00 179.25 181.94 1wey s ASN 14 N -6.27 5.33 0.55 0.00 0.01 -1.26 -4.81 114.94 108.49 1wey s ASN 14 Ca -0.06 0.29 0.32 0.00 -0.71 0.00 0.00 52.86 52.70 1wey s ASN 14 Cb 0.08 -2.53 1.74 0.00 0.41 0.00 0.00 41.25 40.95 1wey s ASN 14 CO 0.82 -2.34 1.97 -2.24 -1.51 0.00 0.00 177.10 173.80 1wey h ASP 15 N 14.61 0.00 0.18 -1.22 2.03 -2.01 0.15 116.42 130.16 1wey h ASP 15 Ca -0.26 0.00 -0.10 0.00 -0.73 0.00 0.00 57.03 55.94 1wey h ASP 15 Cb 1.15 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.64 1wey h ASP 15 CO 1.22 0.00 -0.37 0.44 -1.03 0.00 0.00 179.24 179.51 1wey h ASP 16 N 0.00 0.27 -0.02 4.15 3.32 -1.99 -2.63 116.42 119.52 1wey h ASP 16 Ca 0.00 -0.10 0.01 0.00 0.02 0.00 0.00 57.03 56.95 1wey h ASP 16 Cb 0.24 -0.07 -0.00 0.00 0.22 0.00 0.00 39.33 39.71 1wey h ASP 16 CO 0.00 0.62 0.17 0.58 -1.72 0.00 0.00 179.24 178.90 1wey h VAL 17 N 0.23 0.06 -0.28 -1.35 2.07 -1.28 -1.52 116.25 114.17 1wey h VAL 17 Ca 0.03 0.00 -0.16 0.00 0.82 0.00 0.00 66.70 67.38 1wey h VAL 17 Cb 0.76 0.83 -0.08 0.00 -1.52 0.00 0.00 31.29 31.27 1wey h VAL 17 CO 0.06 0.00 0.21 0.49 0.02 0.00 0.00 177.57 178.35 1wey n PHE 18 N -3.08 0.87 -3.66 1.57 3.01 -0.99 -4.12 117.46 111.07 1wey n PHE 18 Ca -0.02 -1.19 -0.20 0.00 1.01 0.00 0.00 57.45 57.05 1wey n PHE 18 Cb 0.24 -0.59 -0.17 0.00 -0.01 0.00 0.00 39.48 38.95 1wey n PHE 18 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1wey s SER 19 N 0.63 1.20 0.00 4.37 0.15 -0.57 -4.99 113.70 114.48 1wey s SER 19 Ca 0.17 0.05 0.04 0.00 0.70 0.00 0.00 55.95 56.91 1wey s SER 19 Cb 0.14 -0.03 0.18 0.00 -1.71 0.00 0.00 66.02 64.59 1wey s SER 19 CO 0.02 -0.26 1.04 -1.84 1.20 0.00 0.00 173.24 173.39 1wey n GLU 20 N 5.30 0.03 -0.32 5.44 -0.00 -1.26 -2.93 120.64 126.90 1wey n GLU 20 Ca -0.04 0.35 -0.09 0.00 -0.00 0.00 0.00 57.16 57.38 1wey n GLU 20 Cb 0.50 -1.50 -0.06 0.00 -0.00 0.00 0.00 31.44 30.38 1wey n GLU 20 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.13 178.16 1wey h SER 21 N 0.00 -1.83 0.00 -1.84 0.87 -1.94 -3.44 113.55 105.37 1wey h SER 21 Ca 0.00 0.29 0.00 0.00 -1.23 0.00 0.00 61.79 60.85 1wey h SER 21 Cb 0.05 0.83 0.00 0.00 -0.44 0.00 0.00 62.40 62.84 1wey h SER 21 CO 0.00 -0.30 0.00 -0.62 -0.53 0.00 0.00 176.83 175.38 1wey n GLU 22 N -5.35 0.00 -0.25 2.24 1.02 -1.22 -4.95 120.64 112.13 1wey n GLU 22 Ca 0.02 0.00 0.24 0.00 -0.02 0.00 0.00 57.16 57.40 1wey n GLU 22 Cb 0.32 0.00 0.44 0.00 -0.02 0.00 0.00 31.44 32.18 1wey n GLU 22 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1wey n THR 23 N -3.24 -0.32 0.34 2.62 -1.04 -1.26 0.69 114.28 112.07 1wey n THR 23 Ca 0.00 1.57 -0.18 0.00 -2.04 0.00 0.00 64.05 63.41 1wey n THR 23 Cb 0.00 -2.54 -0.09 0.00 -1.82 0.00 0.00 70.33 65.88 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 -0.91 -0.75 -2.82 2.43 -1.68 -2.96 114.38 107.69 1wey h ARG 24 Ca 0.64 0.06 0.11 0.00 -0.81 0.00 0.00 59.98 59.99 1wey h ARG 24 Cb 1.67 0.21 -0.12 0.00 -0.42 0.00 0.00 29.97 31.31 1wey h ARG 24 CO -0.60 -0.61 -0.29 0.00 -1.51 0.00 0.00 179.97 176.96 1wey n ALA 25 N -2.61 -0.10 -0.09 2.80 0.00 0.22 0.50 120.51 121.23 1wey n ALA 25 Ca -0.13 0.74 -0.09 0.00 0.00 0.00 0.00 53.44 53.96 1wey n ALA 25 Cb 0.41 -0.33 -0.03 0.00 0.00 0.00 0.00 19.45 19.50 1wey n ALA 25 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1wey h LYS 26 N 0.00 -0.31 0.22 0.00 6.56 -1.51 -0.89 116.57 120.64 1wey h LYS 26 Ca 0.26 0.02 0.01 0.00 -1.06 0.00 0.00 60.65 59.88 1wey h LYS 26 Cb 0.44 0.07 -0.04 0.00 -0.57 0.00 0.00 32.23 32.13 1wey h LYS 26 CO -0.74 -0.21 -0.48 0.35 -2.06 0.00 0.00 179.45 176.32 1wey h PHE 27 N -0.33 -1.35 -0.38 -1.35 3.04 0.08 -2.92 116.94 113.74 1wey h PHE 27 Ca 0.14 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.16 1wey h PHE 27 Cb 0.57 0.56 -0.07 0.00 2.56 0.00 0.00 35.95 39.57 1wey h PHE 27 CO -0.54 -0.58 -0.42 0.93 -2.02 0.00 0.00 178.31 175.68 1wey h GLU 28 N -0.78 -0.24 -0.83 1.11 5.08 -0.80 0.11 114.58 118.24 1wey h GLU 28 Ca -0.01 0.02 0.32 0.00 -1.00 0.00 0.00 59.36 58.69 1wey h GLU 28 Cb 0.76 0.05 -0.15 0.00 0.50 0.00 0.00 28.75 29.91 1wey h GLU 28 CO -0.21 -0.16 0.35 0.45 -1.00 0.00 0.00 179.01 178.45 1wey n SER 29 N -4.67 0.21 -0.23 1.42 2.88 -0.38 0.13 113.62 112.97 1wey n SER 29 Ca -0.02 1.38 0.04 0.00 -1.33 0.00 0.00 58.87 58.94 1wey n SER 29 Cb 0.24 -0.64 0.14 0.00 -0.75 0.00 0.00 64.21 63.21 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 -0.22 0.00 2.46 3.38 -0.58 0.34 115.31 120.69 1wey h LEU 30 Ca 0.66 0.17 -0.28 0.00 0.09 0.00 0.00 57.88 58.52 1wey h LEU 30 Cb 1.69 0.28 -0.04 0.00 0.09 0.00 0.00 40.66 42.67 1wey h LEU 30 CO -0.67 -0.12 -1.51 0.49 0.09 0.00 0.00 178.44 176.73 1wey n PHE 31 N -5.27 0.85 -0.26 1.13 3.01 0.36 -4.34 117.46 112.94 1wey n PHE 31 Ca 0.12 0.36 0.07 0.00 1.01 0.00 0.00 57.45 59.01 1wey n PHE 31 Cb 0.43 -1.09 0.19 0.00 -0.01 0.00 0.00 39.48 39.00 1wey n PHE 31 CO 0.00 0.00 0.00 -0.09 1.01 0.00 0.00 176.76 177.68 1wey h ARG 32 N -0.96 0.20 -1.08 -1.08 1.12 -0.38 0.35 114.38 112.54 1wey h ARG 32 Ca -0.41 -0.01 0.31 0.00 -1.11 0.00 0.00 59.98 58.76 1wey h ARG 32 Cb 1.38 -0.04 -0.04 0.00 -0.01 0.00 0.00 29.97 31.26 1wey h ARG 32 CO -0.24 0.13 1.05 0.00 -3.11 0.00 0.00 179.97 177.80 1wey h THR 33 N 0.20 0.13 0.00 0.20 1.03 -0.52 -2.33 112.91 111.62 1wey h THR 33 Ca 0.43 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.83 1wey h THR 33 Cb 0.78 0.19 0.00 0.00 -1.07 0.00 0.00 68.15 68.05 1wey h THR 33 CO -0.58 0.00 0.00 -1.22 -0.01 0.00 0.00 175.52 173.71 1wey n TYR 34 N -3.57 0.00 -4.15 0.00 4.01 0.12 -4.97 117.16 108.61 1wey n TYR 34 Ca 0.24 0.00 -0.31 0.00 -0.16 0.00 0.00 57.90 57.67 1wey n TYR 34 Cb 1.39 -0.35 -0.08 0.00 -0.31 0.00 0.00 39.34 39.99 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 -3.28 5.24 0.05 7.72 2.15 -0.87 -5.02 116.67 122.66 1wey s ASP 35 Ca 0.00 -0.06 0.20 0.00 0.43 0.00 0.00 52.55 53.12 1wey s ASP 35 Cb 0.00 -1.35 -0.16 0.00 -0.30 0.00 0.00 42.92 41.11 1wey s ASP 35 CO 0.00 0.21 0.72 0.29 -0.17 0.00 0.00 175.17 176.23 1wey n LYS 36 N 0.83 0.63 -1.04 4.34 5.02 -1.26 -4.07 118.16 122.61 1wey n LYS 36 Ca -0.11 0.08 -0.19 0.00 -2.02 0.00 0.00 58.31 56.07 1wey n LYS 36 Cb 0.52 -1.72 0.17 0.00 -0.02 0.00 0.00 35.03 33.99 1wey n LYS 36 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1wey n ASP 37 N -2.67 3.77 -4.66 4.39 -0.08 -1.26 -4.93 116.55 111.11 1wey n ASP 37 Ca -0.08 -3.35 -0.41 0.00 -1.51 0.00 0.00 54.79 49.44 1wey n ASP 37 Cb 0.74 -0.78 -0.05 0.00 2.34 0.00 0.00 41.12 43.36 1wey n ASP 37 CO 0.00 0.00 0.00 0.42 0.12 0.00 0.00 177.20 177.74 1wey s THR 38 N -2.83 4.91 -0.04 5.18 -4.23 -1.26 -4.57 115.64 112.81 1wey s THR 38 Ca 0.49 1.46 -0.18 0.00 -1.18 0.00 0.00 61.69 62.28 1wey s THR 38 Cb 0.41 -4.07 -0.05 0.00 1.34 0.00 0.00 72.50 70.13 1wey s THR 38 CO 0.10 0.02 0.49 0.42 -0.54 0.00 0.00 174.62 175.11 1wey s THR 39 N 2.30 5.04 -0.15 3.99 -4.23 0.14 -4.91 115.64 117.81 1wey s THR 39 Ca 0.34 1.00 -0.01 0.00 -1.18 0.00 0.00 61.69 61.84 1wey s THR 39 Cb -0.16 -3.81 -0.01 0.00 1.34 0.00 0.00 72.50 69.86 1wey s THR 39 CO 0.10 0.45 -0.12 -0.36 -0.54 0.00 0.00 174.62 174.15 1wey s PHE 40 N -0.24 2.83 -0.27 3.99 0.40 -1.26 -0.54 117.98 122.89 1wey s PHE 40 Ca 0.26 -0.83 0.01 0.00 -0.60 0.00 0.00 56.93 55.78 1wey s PHE 40 Cb -0.17 -1.91 0.07 0.00 0.51 0.00 0.00 43.02 41.53 1wey s PHE 40 CO 0.13 -0.36 -0.01 -0.65 0.70 0.00 0.00 175.22 175.03 1wey s GLN 41 N 0.70 1.51 -0.09 0.44 -0.21 0.95 -5.00 119.66 117.96 1wey s GLN 41 Ca -0.06 -1.22 -0.19 0.00 0.02 0.00 0.00 55.36 53.92 1wey s GLN 41 Cb -0.15 -2.66 -0.04 0.00 1.00 0.00 0.00 33.01 31.16 1wey s GLN 41 CO 0.02 -0.72 0.50 0.71 -2.12 0.00 0.00 175.29 173.67 1wey s TYR 42 N 1.30 3.55 -0.48 0.91 1.51 -1.26 -0.41 117.35 122.47 1wey s TYR 42 Ca -0.00 0.96 -0.03 0.00 -1.01 0.00 0.00 57.07 56.98 1wey s TYR 42 Cb -0.19 -2.56 0.13 0.00 -0.11 0.00 0.00 41.96 39.23 1wey s TYR 42 CO -0.09 0.22 0.28 -0.06 -1.11 0.00 0.00 175.55 174.78 1wey s PHE 43 N 0.42 3.53 -1.25 2.71 0.08 -0.39 -4.92 117.98 118.15 1wey s PHE 43 Ca 0.27 -2.52 0.12 0.00 0.12 0.00 0.00 56.93 54.92 1wey s PHE 43 Cb -0.16 -3.21 0.57 0.00 -0.57 0.00 0.00 43.02 39.65 1wey s PHE 43 CO 0.12 -0.93 1.33 1.63 -0.10 0.00 0.00 175.22 177.27 1wey n LYS 44 N 4.23 0.10 0.01 0.44 4.76 -1.26 0.07 118.16 126.50 1wey n LYS 44 Ca 0.01 0.22 -0.22 0.00 -2.87 0.00 0.00 58.31 55.46 1wey n LYS 44 Cb 0.40 -1.50 -0.14 0.00 -1.84 0.00 0.00 35.03 31.95 1wey n LYS 44 CO 0.00 0.00 0.00 0.77 -1.37 0.00 0.00 177.40 176.80 1wey h SER 45 N 0.00 0.42 -0.22 4.39 0.02 -1.95 -3.37 113.55 112.84 1wey h SER 45 Ca 0.00 -0.92 0.00 0.00 -0.84 0.00 0.00 61.79 60.03 1wey h SER 45 Cb 0.15 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 62.56 1wey h SER 45 CO 0.00 1.81 0.00 0.49 -1.14 0.00 0.00 176.83 177.99 1wey n PHE 46 N -3.60 0.80 -3.00 3.45 3.72 -1.02 -4.95 117.46 112.86 1wey n PHE 46 Ca -0.30 -0.89 -0.16 0.00 -0.05 0.00 0.00 57.45 56.04 1wey n PHE 46 Cb 1.02 -0.29 -0.03 0.00 -0.94 0.00 0.00 39.48 39.24 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 -0.64 -1.81 -3.93 -1.08 4.76 0.11 -4.86 118.16 110.72 1wey n LYS 47 Ca 0.20 0.05 -0.22 0.00 -2.87 0.00 0.00 58.31 55.47 1wey n LYS 47 Cb 0.85 -3.82 -0.05 0.00 -1.84 0.00 0.00 35.03 30.17 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 -5.06 2.45 -0.17 1.97 0.52 -1.07 -4.08 118.95 113.50 1wey s ARG 48 Ca 0.31 -1.55 -0.03 0.00 -0.52 0.00 0.00 55.73 53.95 1wey s ARG 48 Cb -0.18 -2.24 0.05 0.00 0.52 0.00 0.00 34.95 33.10 1wey s ARG 48 CO 0.38 -0.00 0.03 0.08 0.02 0.00 0.00 175.30 175.81 1wey s VAL 49 N -2.44 0.50 -0.38 3.52 1.01 0.23 -1.27 120.40 121.57 1wey s VAL 49 Ca 0.41 -0.44 -0.16 0.00 0.00 0.00 0.00 61.98 61.79 1wey s VAL 49 Cb -0.02 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.41 1wey s VAL 49 CO 0.25 -0.13 0.36 -0.60 0.00 0.00 0.00 175.10 174.98 1wey s ARG 50 N 1.88 3.30 -0.18 2.72 3.52 0.45 0.47 118.95 131.11 1wey s ARG 50 Ca 0.00 -0.67 -0.02 0.00 -0.13 0.00 0.00 55.73 54.91 1wey s ARG 50 Cb -0.16 -3.89 -0.01 0.00 -1.56 0.00 0.00 34.95 29.33 1wey s ARG 50 CO -0.08 -0.66 -0.09 0.42 -0.81 0.00 0.00 175.30 174.09 1wey s ILE 51 N 1.96 3.22 -0.13 4.11 1.09 0.59 -0.03 121.20 132.00 1wey s ILE 51 Ca 0.10 -0.57 -0.04 0.00 -1.10 0.00 0.00 60.65 59.04 1wey s ILE 51 Cb -0.17 -2.41 -0.03 0.00 -1.06 0.00 0.00 42.46 38.78 1wey s ILE 51 CO 0.12 0.48 -0.00 0.21 -0.10 0.00 0.00 174.94 175.64 1wey s ASN 52 N 0.93 5.15 0.56 3.58 3.84 0.29 0.08 114.94 129.37 1wey s ASN 52 Ca -0.02 0.03 0.05 0.00 0.21 0.00 0.00 52.86 53.13 1wey s ASN 52 Cb -0.15 -1.68 0.04 0.00 -0.55 0.00 0.00 41.25 38.91 1wey s ASN 52 CO 0.00 0.26 0.39 -0.36 -2.79 0.00 0.00 177.10 174.60 1wey s PHE 53 N -0.17 1.52 -0.13 0.43 0.40 -0.08 -0.69 117.98 119.26 1wey s PHE 53 Ca 0.05 -0.88 0.20 0.00 -0.60 0.00 0.00 56.93 55.69 1wey s PHE 53 Cb -0.13 -1.88 -0.30 0.00 0.51 0.00 0.00 43.02 41.23 1wey s PHE 53 CO 0.02 -0.49 0.49 0.45 0.70 0.00 0.00 175.22 176.38 1wey n SER 54 N -1.78 0.46 -3.92 1.36 2.88 -1.26 -4.65 113.62 106.71 1wey n SER 54 Ca -0.03 -0.11 -0.11 0.00 -1.33 0.00 0.00 58.87 57.29 1wey n SER 54 Cb 0.65 1.81 -0.13 0.00 -0.75 0.00 0.00 64.21 65.79 1wey n SER 54 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1wey s ASN 55 N -4.15 0.12 0.00 -3.46 2.20 -1.26 -4.99 114.94 103.41 1wey s ASN 55 Ca -0.06 -0.20 0.13 0.00 -0.94 0.00 0.00 52.86 51.80 1wey s ASN 55 Cb 0.13 0.04 0.78 0.00 -2.00 0.00 0.00 41.25 40.19 1wey s ASN 55 CO 0.83 -0.11 1.20 -0.81 -2.94 0.00 0.00 177.10 175.27 1wey n PRO 56 N 2.50 0.49 -0.01 3.55 -0.04 -1.26 -3.58 135.00 136.64 1wey n PRO 56 Ca -0.17 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.29 1wey n PRO 56 Cb 0.58 -1.42 -0.00 0.00 -0.04 0.00 0.00 33.50 32.62 1wey n PRO 56 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1wey h LEU 57 N 0.00 0.00 -0.78 1.53 3.38 -1.98 -3.38 115.31 114.08 1wey h LEU 57 Ca 0.00 0.00 0.18 0.00 0.09 0.00 0.00 57.88 58.15 1wey h LEU 57 Cb 0.00 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 40.62 1wey h LEU 57 CO 0.00 0.14 0.06 -1.28 0.09 0.00 0.00 178.44 177.45 1wey h SER 58 N -0.25 -0.25 -1.85 -0.43 0.87 -2.00 0.27 113.55 109.91 1wey h SER 58 Ca 0.00 0.19 0.54 0.00 -1.23 0.00 0.00 61.79 61.30 1wey h SER 58 Cb 0.03 0.32 -0.08 0.00 -0.44 0.00 0.00 62.40 62.23 1wey h SER 58 CO 0.00 -0.16 1.32 0.00 -0.53 0.00 0.00 176.83 177.46 1wey n ALA 59 N -2.88 1.78 -0.03 6.23 0.00 -1.25 -1.01 120.51 123.36 1wey n ALA 59 Ca 0.15 0.65 -0.01 0.00 0.00 0.00 0.00 53.44 54.23 1wey n ALA 59 Cb 0.51 -1.09 -0.00 0.00 0.00 0.00 0.00 19.45 18.87 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 1.01 0.00 -0.51 0.00 0.00 -0.64 -3.20 119.26 115.91 1wey h ALA 60 Ca 0.90 -0.11 0.15 0.00 0.00 0.00 0.00 54.91 55.84 1wey h ALA 60 Cb 3.56 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 21.41 1wey h ALA 60 CO -0.05 0.08 0.91 -0.44 0.00 0.00 0.00 179.25 179.76 1wey h ASP 61 N -0.58 0.00 0.00 0.00 3.32 -1.05 0.50 116.42 118.61 1wey h ASP 61 Ca 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1wey h ASP 61 Cb 0.08 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.64 1wey h ASP 61 CO 0.00 0.00 -0.05 0.00 -1.72 0.00 0.00 179.24 177.47 1wey h ALA 62 N 0.65 0.00 0.08 3.45 0.00 -1.19 -2.81 119.26 119.45 1wey h ALA 62 Ca 0.24 -0.45 0.02 0.00 0.00 0.00 0.00 54.91 54.73 1wey h ALA 62 Cb 2.07 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 19.82 1wey h ALA 62 CO -0.00 -0.03 -0.25 -0.09 0.00 0.00 0.00 179.25 178.87 1wey h ARG 63 N -0.82 -0.42 -0.91 0.00 2.43 0.00 0.46 114.38 115.11 1wey h ARG 63 Ca -0.01 0.03 0.06 0.00 -0.81 0.00 0.00 59.98 59.25 1wey h ARG 63 Cb 0.91 0.10 -0.06 0.00 -0.42 0.00 0.00 29.97 30.50 1wey h ARG 63 CO 0.01 -0.28 0.59 1.37 -1.51 0.00 0.00 179.97 180.15 1wey h LEU 64 N -0.44 0.92 -0.32 3.80 8.10 -1.60 0.46 115.31 126.24 1wey h LEU 64 Ca 0.04 0.01 0.00 0.00 0.11 0.00 0.00 57.88 58.03 1wey h LEU 64 Cb 0.48 -0.19 0.00 0.00 -0.44 0.00 0.00 40.66 40.51 1wey h LEU 64 CO -0.17 0.60 0.00 0.03 -4.11 0.00 0.00 178.44 174.79 1wey h ARG 65 N 1.05 0.00 0.00 0.17 3.08 -1.09 -3.46 114.38 114.13 1wey h ARG 65 Ca 0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.44 1wey h ARG 65 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.23 1wey h ARG 65 CO -0.14 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.04 1wey n LEU 66 N -2.55 0.00 0.00 3.04 4.77 0.16 -4.95 117.00 117.47 1wey n LEU 66 Ca 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.02 1wey n LEU 66 Cb 0.40 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.49 1wey n LEU 66 CO 0.29 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.92 1wey n HIS 67 N 0.00 0.00 -0.50 -1.77 -0.00 -1.23 -3.92 115.22 107.80 1wey n HIS 67 Ca 0.00 0.00 0.38 0.00 0.46 0.00 0.00 57.72 58.56 1wey n HIS 67 Cb 0.00 0.00 0.60 0.00 -0.12 0.00 0.00 29.99 30.47 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 4.66 -0.01 -1.05 1.57 5.02 -0.33 -3.45 118.16 124.57 1wey n LYS 68 Ca 0.00 0.85 -0.41 0.00 -2.02 0.00 0.00 58.31 56.73 1wey n LYS 68 Cb 0.00 -1.90 -0.06 0.00 -0.02 0.00 0.00 35.03 33.06 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 -3.63 0.00 -1.89 -0.18 -2.24 -1.25 -3.91 114.28 101.18 1wey n THR 69 Ca 0.33 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.82 1wey n THR 69 Cb 1.46 -0.07 -0.05 0.00 -2.10 0.00 0.00 70.33 69.58 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 0.41 2.33 -0.43 -0.78 2.02 -1.26 -3.42 118.70 117.57 1wey s GLU 70 Ca 0.64 0.34 -0.25 0.00 0.02 0.00 0.00 54.97 55.71 1wey s GLU 70 Cb -0.89 -4.76 0.02 0.00 0.10 0.00 0.00 34.13 28.60 1wey s GLU 70 CO 0.42 -3.39 0.90 0.12 0.02 0.00 0.00 175.26 173.33 1wey s PHE 71 N 10.98 2.99 -1.80 1.61 2.19 -0.61 -3.84 117.98 129.49 1wey s PHE 71 Ca 0.77 0.48 0.00 0.00 0.33 0.00 0.00 56.93 58.51 1wey s PHE 71 Cb -0.11 -3.80 0.00 0.00 -1.31 0.00 0.00 43.02 37.80 1wey s PHE 71 CO 0.10 -0.98 0.00 1.28 1.83 0.00 0.00 175.22 177.45 1wey n LEU 72 N 6.95 -1.63 0.00 6.12 4.32 -1.26 -0.37 117.00 131.14 1wey n LEU 72 Ca 0.06 0.21 0.00 0.00 -0.02 0.00 0.00 56.01 56.26 1wey n LEU 72 Cb 0.48 -2.74 0.00 0.00 -1.62 0.00 0.00 43.42 39.54 1wey n LEU 72 CO 0.61 -0.53 0.00 0.61 -1.22 0.00 0.00 177.39 176.86 1wey n GLY 73 N -0.72 0.75 2.95 -0.72 0.00 -1.25 -5.04 105.19 101.16 1wey n GLY 73 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.48 1.76 0.11 1.61 -0.14 0.51 -5.05 119.74 118.06 1wey s LYS 74 Ca 0.00 -0.71 -0.31 0.00 -1.36 0.00 0.00 55.97 53.59 1wey s LYS 74 Cb 0.00 -2.25 -0.10 0.00 -1.68 0.00 0.00 37.83 33.80 1wey s LYS 74 CO 0.00 -0.44 1.88 -1.91 -0.76 0.00 0.00 175.35 174.12 1wey n GLU 75 N 4.77 2.85 -4.23 1.68 2.13 -1.26 -1.57 120.64 125.00 1wey n GLU 75 Ca -0.13 1.04 -0.31 0.00 0.66 0.00 0.00 57.16 58.41 1wey n GLU 75 Cb 0.47 -2.96 -0.09 0.00 0.27 0.00 0.00 31.44 29.14 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 3.16 2.66 0.37 5.31 -2.45 -1.22 -4.46 119.30 122.67 1wey s MET 76 Ca 0.83 -0.72 0.07 0.00 -1.25 0.00 0.00 55.69 54.63 1wey s MET 76 Cb -0.46 -2.60 -0.02 0.00 1.25 0.00 0.00 34.83 33.00 1wey s MET 76 CO 0.38 0.59 0.37 0.15 1.05 0.00 0.00 175.02 177.55 1wey s LYS 77 N -1.87 2.73 -0.17 4.11 -0.14 -0.18 -1.18 119.74 123.03 1wey s LYS 77 Ca 0.22 -1.33 -0.14 0.00 -1.36 0.00 0.00 55.97 53.36 1wey s LYS 77 Cb -0.12 -2.52 0.05 0.00 -1.68 0.00 0.00 37.83 33.57 1wey s LYS 77 CO 0.13 -0.03 0.45 -0.51 -0.76 0.00 0.00 175.35 174.63 1wey s LEU 78 N -4.09 0.13 -0.01 3.17 1.43 -1.26 -1.08 118.68 116.97 1wey s LEU 78 Ca 0.45 0.93 0.02 0.00 -1.03 0.00 0.00 54.13 54.49 1wey s LEU 78 Cb -0.06 1.52 0.00 0.00 0.03 0.00 0.00 46.19 47.68 1wey s LEU 78 CO 0.28 -0.17 -0.06 -0.31 0.23 0.00 0.00 176.35 176.32 1wey s TYR 79 N 0.61 0.66 -0.30 0.29 1.51 0.34 -4.98 117.35 115.48 1wey s TYR 79 Ca -0.03 -0.14 -0.28 0.00 -1.01 0.00 0.00 57.07 55.61 1wey s TYR 79 Cb -0.05 -0.47 -0.02 0.00 -0.11 0.00 0.00 41.96 41.31 1wey s TYR 79 CO -0.04 -0.05 1.82 -0.06 -1.11 0.00 0.00 175.55 176.11 1wey s PHE 80 N 0.09 1.77 0.13 2.71 0.08 -1.26 -0.08 117.98 121.42 1wey s PHE 80 Ca -0.01 0.59 -0.28 0.00 0.12 0.00 0.00 56.93 57.35 1wey s PHE 80 Cb -0.06 -4.10 -0.05 0.00 -0.57 0.00 0.00 43.02 38.24 1wey s PHE 80 CO -0.00 -3.09 1.59 0.00 -0.10 0.00 0.00 175.22 173.62 1wey h ALA 81 N 12.85 -0.53 -6.40 5.36 0.00 -1.86 -3.45 119.26 125.22 1wey h ALA 81 Ca -0.35 -0.00 -0.47 0.00 0.00 0.00 0.00 54.91 54.09 1wey h ALA 81 Cb 1.17 0.73 -0.29 0.00 0.00 0.00 0.00 17.79 19.40 1wey h ALA 81 CO 1.02 -0.89 -0.68 0.00 0.00 0.00 0.00 179.25 178.70 1wey n GLN 82 N -5.43 -1.07 -3.57 0.00 10.64 -1.26 -4.85 117.38 111.84 1wey n GLN 82 Ca -0.04 0.10 -0.29 0.00 -1.83 0.00 0.00 57.00 54.94 1wey n GLN 82 Cb 0.35 -4.17 -0.12 0.00 -0.86 0.00 0.00 30.24 25.43 1wey n GLN 82 CO 0.00 0.00 0.00 0.95 -1.83 0.00 0.00 177.06 176.18 1wey s THR 83 N -2.81 0.71 0.00 -0.39 -4.23 -1.26 -4.91 115.64 102.75 1wey s THR 83 Ca 0.63 -2.11 0.00 0.00 -1.18 0.00 0.00 61.69 59.03 1wey s THR 83 Cb -0.37 -1.51 0.00 0.00 1.34 0.00 0.00 72.50 71.97 1wey s THR 83 CO 0.77 -0.95 0.00 0.18 -0.54 0.00 0.00 174.62 174.08 1wey n LEU 84 N 3.79 0.00 0.00 4.79 4.77 -1.26 -4.97 117.00 124.12 1wey n LEU 84 Ca 0.11 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.09 1wey n LEU 84 Cb 0.36 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 1wey n LEU 84 CO 0.18 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.81 1wey n HIS 85 N 0.00 0.00 -2.85 -1.77 -0.00 -1.26 -4.53 115.22 104.81 1wey n HIS 85 Ca 0.00 0.00 -0.03 0.00 0.46 0.00 0.00 57.72 58.15 1wey n HIS 85 Cb 0.00 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 29.85 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 0.00 -7.20 0.44 3.57 5.41 -1.26 -4.91 119.36 115.40 1wey n ILE 86 Ca 0.00 1.42 -0.18 0.00 1.00 0.00 0.00 62.75 64.99 1wey n ILE 86 Cb 0.00 -4.67 -0.09 0.00 -0.71 0.00 0.00 39.64 34.17 1wey n ILE 86 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 1wey h GLY 87 N 4.40 -1.16 -4.75 7.39 0.00 -1.85 -3.42 103.07 103.68 1wey h GLY 87 Ca -0.25 0.43 -0.54 0.00 0.00 0.00 0.00 47.33 46.96 1wey h GLY 87 CO 0.01 -0.42 0.75 -0.45 0.00 0.00 0.00 176.54 176.43 1wey s SER 88 N -4.26 6.93 -0.29 0.19 0.15 -1.26 -4.99 113.70 110.17 1wey s SER 88 Ca -0.17 2.05 -0.23 0.00 0.70 0.00 0.00 55.95 58.29 1wey s SER 88 Cb 0.02 -2.57 0.16 0.00 -1.71 0.00 0.00 66.02 61.93 1wey s SER 88 CO 0.55 -0.64 1.21 -0.55 1.20 0.00 0.00 173.24 175.01 1wey s SER 89 N 1.57 -0.26 0.74 5.45 0.15 -1.26 -5.16 113.70 114.93 1wey s SER 89 Ca 0.61 0.48 -0.14 0.00 0.70 0.00 0.00 55.95 57.60 1wey s SER 89 Cb -0.30 0.61 0.05 0.00 -1.71 0.00 0.00 66.02 64.67 1wey s SER 89 CO 0.26 -0.08 1.16 -1.38 1.20 0.00 0.00 173.24 174.40 1wey s HIS 90 N 0.35 2.19 0.36 3.44 -3.43 -1.26 -4.95 115.29 111.99 1wey s HIS 90 Ca 0.02 1.61 0.00 0.00 -0.80 0.00 0.00 55.06 55.90 1wey s HIS 90 Cb -0.05 -3.33 0.00 0.00 -1.43 0.00 0.00 32.58 27.78 1wey s HIS 90 CO -0.11 -2.31 0.00 -0.11 -2.00 0.00 0.00 174.74 170.20 1wey n LEU 91 N -2.96 -1.96 -4.47 5.38 0.00 -1.26 -5.14 117.00 106.59 1wey n LEU 91 Ca 0.12 0.65 -0.27 0.00 0.00 0.00 0.00 56.01 56.52 1wey n LEU 91 Cb 0.51 1.95 -0.11 0.00 0.00 0.00 0.00 43.42 45.78 1wey n LEU 91 CO 0.48 -0.30 -0.49 0.00 0.00 0.00 0.00 177.39 177.08 1wey s ALA 92 N -2.00 2.66 0.82 1.96 0.00 -1.26 -5.14 121.76 118.81 1wey s ALA 92 Ca 0.00 -1.62 -0.11 0.00 0.00 0.00 0.00 51.96 50.23 1wey s ALA 92 Cb 0.00 -0.43 0.08 0.00 0.00 0.00 0.00 23.12 22.77 1wey s ALA 92 CO 0.00 0.43 1.09 -1.25 0.00 0.00 0.00 175.76 176.03 1wey s PRO 93 N -2.79 1.89 1.17 0.00 0.04 -1.26 -5.05 135.00 129.00 1wey s PRO 93 Ca 0.23 1.04 -0.20 0.00 0.04 0.00 0.00 61.00 62.11 1wey s PRO 93 Cb -0.08 -1.86 0.29 0.00 0.04 0.00 0.00 34.50 32.89 1wey s PRO 93 CO 0.12 -1.87 1.03 -0.35 0.04 0.00 0.00 177.00 175.97 1wey n PRO 94 N -3.66 -3.05 -4.34 0.56 -0.04 -1.26 -5.09 135.00 118.12 1wey n PRO 94 Ca 0.08 -1.65 -0.17 0.00 -0.04 0.00 0.00 63.50 61.72 1wey n PRO 94 Cb 0.54 -1.55 -0.10 0.00 -0.04 0.00 0.00 33.50 32.35 1wey n PRO 94 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 1wey s ASN 95 N -4.28 1.83 0.99 3.54 0.02 -1.26 -5.16 114.94 110.62 1wey s ASN 95 Ca 0.67 -1.25 -0.12 0.00 -1.02 0.00 0.00 52.86 51.14 1wey s ASN 95 Cb -0.07 0.01 0.18 0.00 0.02 0.00 0.00 41.25 41.40 1wey s ASN 95 CO 0.51 -0.54 1.09 -2.16 0.02 0.00 0.00 177.10 176.03 1wey s PRO 96 N -3.88 0.50 0.48 -0.60 0.04 -1.26 -5.08 135.00 125.20 1wey s PRO 96 Ca 0.30 0.55 0.05 0.00 0.04 0.00 0.00 61.00 61.95 1wey s PRO 96 Cb 0.06 -1.74 -0.01 0.00 0.04 0.00 0.00 34.50 32.85 1wey s PRO 96 CO 0.10 -2.69 0.22 0.16 0.04 0.00 0.00 177.00 174.83 1wey s ASP 97 N -3.44 4.43 0.11 6.66 -4.77 -1.26 -5.15 116.67 113.25 1wey s ASP 97 Ca 0.65 -1.26 0.08 0.00 -3.30 0.00 0.00 52.55 48.73 1wey s ASP 97 Cb -0.19 0.04 -0.04 0.00 -1.09 0.00 0.00 42.92 41.65 1wey s ASP 97 CO 0.58 -0.80 -0.17 -0.75 0.70 0.00 0.00 175.17 174.73 1wey s LYS 98 N -4.03 1.87 0.30 2.11 2.20 -1.26 -5.14 119.74 115.79 1wey s LYS 98 Ca 0.31 -1.14 0.10 0.00 -0.36 0.00 0.00 55.97 54.89 1wey s LYS 98 Cb 0.01 -2.15 -0.05 0.00 -1.51 0.00 0.00 37.83 34.13 1wey s LYS 98 CO 0.18 0.49 -0.10 -1.12 -0.36 0.00 0.00 175.35 174.44 1wey s SER 99 N -2.09 3.92 -0.00 1.43 0.01 -1.26 -5.15 113.70 110.55 1wey s SER 99 Ca 0.18 -0.99 -0.03 0.00 1.31 0.00 0.00 55.95 56.42 1wey s SER 99 Cb -0.11 -0.46 -0.00 0.00 0.21 0.00 0.00 66.02 65.66 1wey s SER 99 CO 0.10 -0.08 0.05 -0.83 0.41 0.00 0.00 173.24 172.89 1wey s GLY 100 N -3.61 0.08 0.00 3.44 0.00 -1.26 -5.17 107.32 100.81 1wey s GLY 100 Ca 0.32 -0.18 0.00 0.00 0.00 0.00 0.00 44.72 44.86 1wey s GLY 100 CO 0.17 -0.25 0.00 -1.55 0.00 0.00 0.00 173.10 171.47 1wey n PRO 101 N 2.12 -0.46 -3.94 2.90 -0.04 -1.26 -5.11 135.00 129.21 1wey n PRO 101 Ca -0.19 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.18 1wey n PRO 101 Cb 0.57 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 34.00 1wey n PRO 101 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1wey s SER 102 N -1.51 0.01 0.51 3.54 1.04 -1.26 -5.19 113.70 110.85 1wey s SER 102 Ca 0.00 -0.95 0.06 0.00 0.48 0.00 0.00 55.95 55.54 1wey s SER 102 Cb 0.00 0.68 0.02 0.00 0.10 0.00 0.00 66.02 66.82 1wey s SER 102 CO 0.00 -1.31 0.41 -0.44 0.98 0.00 0.00 173.24 172.88 1wey s SER 103 N -3.03 4.73 0.00 7.02 0.01 -1.26 -5.39 113.70 115.79 1wey s SER 103 Ca 0.19 -1.10 0.00 0.00 1.31 0.00 0.00 55.95 56.35 1wey s SER 103 Cb -0.03 0.13 0.00 0.00 0.21 0.00 0.00 66.02 66.33 1wey s SER 103 CO 0.10 -0.98 0.00 0.61 0.41 0.00 0.00 173.24 173.38