#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wey h SER 2 N 0.00 -1.70 -3.67 1.61 0.87 -2.07 -3.21 113.55 105.38 1wey h SER 2 Ca 0.00 0.29 -0.74 0.00 -1.23 0.00 0.00 61.79 60.11 1wey h SER 2 Cb 0.00 0.79 -0.30 0.00 -0.44 0.00 0.00 62.40 62.45 1wey h SER 2 CO 0.00 -0.30 -0.23 -0.44 -0.53 0.00 0.00 176.83 175.34 1wey s SER 3 N -5.31 5.93 0.14 6.23 0.01 -1.26 -5.06 113.70 114.38 1wey s SER 3 Ca -0.13 -2.40 0.07 0.00 1.31 0.00 0.00 55.95 54.79 1wey s SER 3 Cb 0.14 -2.04 -0.04 0.00 0.21 0.00 0.00 66.02 64.29 1wey s SER 3 CO 0.66 -0.58 -0.02 -0.83 0.41 0.00 0.00 173.24 172.88 1wey s GLY 4 N 2.04 1.79 -0.20 3.44 0.00 -1.22 -5.11 107.32 108.06 1wey s GLY 4 Ca 0.12 -1.29 -0.14 0.00 0.00 0.00 0.00 44.72 43.42 1wey s GLY 4 CO -0.04 -1.29 0.31 -0.45 0.00 0.00 0.00 173.10 171.64 1wey s SER 5 N -2.65 6.36 -0.39 1.64 0.15 -1.26 -4.98 113.70 112.57 1wey s SER 5 Ca 0.26 0.41 0.11 0.00 0.70 0.00 0.00 55.95 57.43 1wey s SER 5 Cb -0.10 -2.19 0.36 0.00 -1.71 0.00 0.00 66.02 62.38 1wey s SER 5 CO 0.18 0.01 0.88 -1.54 1.20 0.00 0.00 173.24 173.96 1wey n SER 6 N 4.19 0.02 -4.70 5.45 3.41 -1.26 -4.78 113.62 115.95 1wey n SER 6 Ca -0.11 -3.11 -0.29 0.00 -0.26 0.00 0.00 58.87 55.10 1wey n SER 6 Cb 0.51 0.07 -0.09 0.00 -0.26 0.00 0.00 64.21 64.45 1wey n SER 6 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1wey s GLY 7 N -2.18 2.62 -0.20 5.00 0.00 -1.26 -0.09 107.32 111.21 1wey s GLY 7 Ca 0.33 -1.66 -0.12 0.00 0.00 0.00 0.00 44.72 43.27 1wey s GLY 7 CO -0.06 -2.09 0.49 1.08 0.00 0.00 0.00 173.10 172.53 1wey s LEU 8 N -3.83 -0.29 -0.64 0.66 1.43 -0.38 -3.78 118.68 111.85 1wey s LEU 8 Ca 0.28 1.07 -0.16 0.00 -1.03 0.00 0.00 54.13 54.28 1wey s LEU 8 Cb 0.06 1.66 0.15 0.00 0.03 0.00 0.00 46.19 48.09 1wey s LEU 8 CO 0.15 -0.20 0.64 -0.63 0.23 0.00 0.00 176.35 176.53 1wey s ILE 9 N 1.32 5.21 -0.15 -0.59 -1.09 0.85 -0.36 121.20 126.39 1wey s ILE 9 Ca -0.08 -1.65 -0.24 0.00 -2.23 0.00 0.00 60.65 56.45 1wey s ILE 9 Cb -0.07 -4.42 -0.02 0.00 -1.58 0.00 0.00 42.46 36.37 1wey s ILE 9 CO -0.13 -0.99 0.76 0.00 -1.23 0.00 0.00 174.94 173.35 1wey s ALA 10 N 1.51 3.48 -0.41 9.38 0.00 -0.17 -0.69 121.76 134.85 1wey s ALA 10 Ca 0.10 -0.01 -0.15 0.00 0.00 0.00 0.00 51.96 51.90 1wey s ALA 10 Cb -0.23 -3.12 0.02 0.00 0.00 0.00 0.00 23.12 19.79 1wey s ALA 10 CO 0.00 -0.52 0.31 0.00 0.00 0.00 0.00 175.76 175.54 1wey s VAL 12 N 1.69 4.90 -0.25 0.00 1.01 -1.25 -1.39 120.40 125.11 1wey s VAL 12 Ca 0.05 -0.02 0.22 0.00 0.00 0.00 0.00 61.98 62.23 1wey s VAL 12 Cb -0.19 -3.11 -0.18 0.00 0.00 0.00 0.00 36.38 32.91 1wey s VAL 12 CO 0.10 0.60 0.79 0.00 0.00 0.00 0.00 175.10 176.59 1wey n ALA 13 N 2.15 2.90 -2.34 5.51 0.00 -1.26 -4.82 120.51 122.64 1wey n ALA 13 Ca -0.19 -0.40 -0.40 0.00 0.00 0.00 0.00 53.44 52.44 1wey n ALA 13 Cb 0.54 -0.91 -0.03 0.00 0.00 0.00 0.00 19.45 19.05 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 -4.63 5.84 0.65 0.00 -0.87 -1.26 -4.83 114.94 109.85 1wey s ASN 14 Ca -0.03 -0.05 0.37 0.00 -1.57 0.00 0.00 52.86 51.59 1wey s ASN 14 Cb 0.13 -2.55 2.03 0.00 -0.02 0.00 0.00 41.25 40.84 1wey s ASN 14 CO 0.85 -2.00 2.18 -2.24 -2.57 0.00 0.00 177.10 173.31 1wey h ASP 15 N 11.92 0.00 -0.23 -1.22 2.03 -2.00 -1.42 116.42 125.50 1wey h ASP 15 Ca -0.27 0.00 -0.05 0.00 -0.73 0.00 0.00 57.03 55.98 1wey h ASP 15 Cb 1.10 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.59 1wey h ASP 15 CO 1.24 0.00 -0.04 0.44 -1.03 0.00 0.00 179.24 179.85 1wey h ASP 16 N 0.00 0.44 -0.44 4.15 5.19 -2.00 -2.81 116.42 120.96 1wey h ASP 16 Ca 0.01 -0.35 0.13 0.00 -0.62 0.00 0.00 57.03 56.20 1wey h ASP 16 Cb 0.30 -0.12 -0.02 0.00 0.18 0.00 0.00 39.33 39.68 1wey h ASP 16 CO -0.00 0.69 0.87 0.58 -3.12 0.00 0.00 179.24 178.27 1wey h VAL 17 N 0.18 0.06 -0.48 -1.35 2.07 -1.55 0.14 116.25 115.32 1wey h VAL 17 Ca 0.06 0.00 -0.31 0.00 0.82 0.00 0.00 66.70 67.27 1wey h VAL 17 Cb 0.49 0.22 -0.13 0.00 -1.52 0.00 0.00 31.29 30.36 1wey h VAL 17 CO 0.02 0.00 0.34 0.49 0.02 0.00 0.00 177.57 178.44 1wey n PHE 18 N -3.03 1.32 -4.07 1.57 3.01 -1.06 -4.06 117.46 111.14 1wey n PHE 18 Ca 0.09 -1.84 -0.08 0.00 1.01 0.00 0.00 57.45 56.63 1wey n PHE 18 Cb 1.02 -0.99 -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 0.45 1.01 0.00 0.00 176.76 178.22 1wey s SER 19 N 0.47 0.50 0.00 4.37 0.15 0.48 -5.03 113.70 114.65 1wey s SER 19 Ca 0.33 -0.85 0.29 0.00 0.70 0.00 0.00 55.95 56.41 1wey s SER 19 Cb 0.24 0.16 1.27 0.00 -1.71 0.00 0.00 66.02 65.98 1wey s SER 19 CO -0.03 -0.49 1.88 -1.84 1.20 0.00 0.00 173.24 173.96 1wey n GLU 20 N 0.53 0.74 0.00 5.44 -0.00 -1.26 -4.13 120.64 121.95 1wey n GLU 20 Ca -0.17 -0.24 0.00 0.00 -0.00 0.00 0.00 57.16 56.75 1wey n GLU 20 Cb 0.59 -1.50 0.00 0.00 -0.00 0.00 0.00 31.44 30.54 1wey n GLU 20 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.13 177.56 1wey n SER 21 N -0.92 0.00 0.00 -1.84 7.64 -1.26 -4.90 113.62 112.34 1wey n SER 21 Ca 0.15 0.86 0.00 0.00 1.01 0.00 0.00 58.87 60.90 1wey n SER 21 Cb 0.27 -0.36 0.00 0.00 -1.01 0.00 0.00 64.21 63.10 1wey n SER 21 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1wey n GLU 22 N -2.16 0.00 -0.59 1.43 1.02 -1.26 -4.96 120.64 114.12 1wey n GLU 22 Ca 0.00 0.00 0.46 0.00 -0.02 0.00 0.00 57.16 57.60 1wey n GLU 22 Cb 0.00 0.00 0.73 0.00 -0.02 0.00 0.00 31.44 32.15 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 -0.94 -0.09 0.47 2.62 -1.04 -1.26 0.09 114.28 114.13 1wey n THR 23 Ca 0.00 1.54 -0.20 0.00 -2.04 0.00 0.00 64.05 63.35 1wey n THR 23 Cb 0.00 -2.55 -0.09 0.00 -1.82 0.00 0.00 70.33 65.87 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 -1.15 -0.48 -2.82 2.43 -1.72 -3.23 114.38 107.42 1wey h ARG 24 Ca 0.88 0.08 0.04 0.00 -0.81 0.00 0.00 59.98 60.17 1wey h ARG 24 Cb 3.27 0.26 -0.06 0.00 -0.42 0.00 0.00 29.97 33.02 1wey h ARG 24 CO -0.18 -0.76 -0.28 0.00 -1.51 0.00 0.00 179.97 177.23 1wey n ALA 25 N -2.62 -0.31 -0.29 2.80 0.00 0.11 0.32 120.51 120.52 1wey n ALA 25 Ca -0.16 0.41 0.04 0.00 0.00 0.00 0.00 53.44 53.74 1wey n ALA 25 Cb 0.47 0.10 0.10 0.00 0.00 0.00 0.00 19.45 20.12 1wey n ALA 25 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1wey n LYS 26 N -4.12 -0.08 -0.14 0.00 4.01 -1.22 0.16 118.16 116.77 1wey n LYS 26 Ca 0.01 1.23 -0.07 0.00 -0.51 0.00 0.00 58.31 58.96 1wey n LYS 26 Cb 0.13 -1.83 0.01 0.00 -0.51 0.00 0.00 35.03 32.82 1wey n LYS 26 CO 0.00 0.00 0.00 0.35 -1.11 0.00 0.00 177.40 176.64 1wey h PHE 27 N 0.00 0.54 0.68 2.13 3.04 -0.17 -2.90 116.94 120.26 1wey h PHE 27 Ca 0.37 0.01 -0.03 0.00 3.98 0.00 0.00 57.97 62.30 1wey h PHE 27 Cb 0.57 -0.18 0.01 0.00 2.56 0.00 0.00 35.95 38.90 1wey h PHE 27 CO -0.62 0.33 -0.33 0.93 -2.02 0.00 0.00 178.31 176.61 1wey h GLU 28 N 0.58 -0.88 -0.92 1.11 5.08 0.23 -2.98 114.58 116.80 1wey h GLU 28 Ca 0.16 0.06 0.35 0.00 -1.00 0.00 0.00 59.36 58.93 1wey h GLU 28 Cb -0.05 0.20 -0.17 0.00 0.50 0.00 0.00 28.75 29.23 1wey h GLU 28 CO -0.04 -0.55 0.36 0.45 -1.00 0.00 0.00 179.01 178.22 1wey n SER 29 N -5.43 0.20 -0.23 1.42 2.88 0.71 0.93 113.62 114.09 1wey n SER 29 Ca -0.13 1.54 0.03 0.00 -1.33 0.00 0.00 58.87 58.98 1wey n SER 29 Cb 0.38 -0.70 0.13 0.00 -0.75 0.00 0.00 64.21 63.27 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 -0.35 0.00 2.46 3.38 -1.34 0.22 115.31 119.67 1wey h LEU 30 Ca 0.72 0.18 -0.11 0.00 0.09 0.00 0.00 57.88 58.76 1wey h LEU 30 Cb 1.81 0.32 -0.02 0.00 0.09 0.00 0.00 40.66 42.87 1wey h LEU 30 CO -0.75 -0.16 -0.79 -0.26 0.09 0.00 0.00 178.44 176.56 1wey h PHE 31 N 0.10 0.00 -0.93 1.13 -1.00 0.45 -3.38 116.94 113.30 1wey h PHE 31 Ca 0.37 0.00 0.27 0.00 2.81 0.00 0.00 57.97 61.41 1wey h PHE 31 Cb 0.62 0.00 -0.17 0.00 3.61 0.00 0.00 35.95 40.02 1wey h PHE 31 CO -0.41 0.80 0.14 -0.09 -1.61 0.00 0.00 178.31 177.14 1wey h ARG 32 N -1.00 0.08 -1.00 1.51 1.12 -0.63 0.52 114.38 114.98 1wey h ARG 32 Ca -0.17 -0.00 0.34 0.00 -1.11 0.00 0.00 59.98 59.03 1wey h ARG 32 Cb 0.90 -0.02 -0.16 0.00 -0.01 0.00 0.00 29.97 30.68 1wey h ARG 32 CO -0.10 0.05 0.54 0.00 -3.11 0.00 0.00 179.97 177.35 1wey h THR 33 N 0.08 0.23 0.00 0.20 1.03 -0.75 -2.63 112.91 111.08 1wey h THR 33 Ca 0.59 -0.08 0.00 0.00 -0.01 0.00 0.00 66.41 66.91 1wey h THR 33 Cb 1.25 -0.04 0.00 0.00 -1.07 0.00 0.00 68.15 68.29 1wey h THR 33 CO -0.80 0.05 0.00 -1.22 -0.01 0.00 0.00 175.52 173.53 1wey n TYR 34 N -5.11 0.00 -4.14 0.00 4.01 0.18 -4.89 117.16 107.21 1wey n TYR 34 Ca 0.33 0.00 -0.31 0.00 -0.16 0.00 0.00 57.90 57.75 1wey n TYR 34 Cb 1.03 -0.48 -0.07 0.00 -0.31 0.00 0.00 39.34 39.51 1wey n TYR 34 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 1wey s ASP 35 N -2.60 5.36 -0.04 7.72 1.01 -0.99 -5.02 116.67 122.11 1wey s ASP 35 Ca 0.00 -0.01 0.18 0.00 0.71 0.00 0.00 52.55 53.44 1wey s ASP 35 Cb 0.00 -1.42 -0.21 0.00 1.01 0.00 0.00 42.92 42.29 1wey s ASP 35 CO 0.00 0.22 0.52 0.29 0.21 0.00 0.00 175.17 176.42 1wey n LYS 36 N 0.89 0.65 -0.13 8.23 5.02 -1.26 -4.02 118.16 127.54 1wey n LYS 36 Ca -0.12 0.07 0.06 0.00 -2.02 0.00 0.00 58.31 56.30 1wey n LYS 36 Cb 0.52 -1.66 0.20 0.00 -0.02 0.00 0.00 35.03 34.07 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 -2.72 1.52 -4.71 4.39 -0.08 -1.26 -4.89 116.55 108.81 1wey n ASP 37 Ca -0.16 -1.92 -0.42 0.00 -1.51 0.00 0.00 54.79 50.79 1wey n ASP 37 Cb 0.88 -0.17 -0.03 0.00 2.34 0.00 0.00 41.12 44.15 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 -1.66 3.68 -0.05 5.18 -4.23 -1.26 -4.63 115.64 112.68 1wey s THR 38 Ca 0.23 1.17 -0.03 0.00 -1.18 0.00 0.00 61.69 61.88 1wey s THR 38 Cb 0.12 -3.75 -0.04 0.00 1.34 0.00 0.00 72.50 70.17 1wey s THR 38 CO 0.16 0.06 0.11 0.42 -0.54 0.00 0.00 174.62 174.84 1wey s THR 39 N 1.46 5.06 -0.08 3.99 -4.23 0.68 -4.93 115.64 117.59 1wey s THR 39 Ca 0.62 -0.16 0.04 0.00 -1.18 0.00 0.00 61.69 61.01 1wey s THR 39 Cb -0.33 -3.28 -0.01 0.00 1.34 0.00 0.00 72.50 70.23 1wey s THR 39 CO 0.29 0.45 -0.21 -0.36 -0.54 0.00 0.00 174.62 174.24 1wey s PHE 40 N -1.15 2.57 -0.25 3.99 0.40 -1.26 -0.45 117.98 121.83 1wey s PHE 40 Ca 0.21 -0.76 -0.00 0.00 -0.60 0.00 0.00 56.93 55.77 1wey s PHE 40 Cb -0.12 -1.68 0.07 0.00 0.51 0.00 0.00 43.02 41.80 1wey s PHE 40 CO 0.11 -0.25 0.02 -1.14 0.70 0.00 0.00 175.22 174.67 1wey s GLN 41 N 0.05 1.11 -0.05 0.44 0.74 0.47 -4.98 119.66 117.43 1wey s GLN 41 Ca -0.09 -0.95 -0.21 0.00 0.05 0.00 0.00 55.36 54.17 1wey s GLN 41 Cb -0.15 -2.35 -0.05 0.00 1.10 0.00 0.00 33.01 31.56 1wey s GLN 41 CO 0.06 -0.75 0.59 0.71 -0.55 0.00 0.00 175.29 175.35 1wey s TYR 42 N 1.53 3.61 -0.46 1.67 1.51 -1.26 -0.75 117.35 123.21 1wey s TYR 42 Ca 0.01 1.13 -0.01 0.00 -1.01 0.00 0.00 57.07 57.19 1wey s TYR 42 Cb -0.18 -2.64 0.12 0.00 -0.11 0.00 0.00 41.96 39.15 1wey s TYR 42 CO -0.12 0.24 0.24 -0.06 -1.11 0.00 0.00 175.55 174.74 1wey s PHE 43 N 0.27 3.54 0.47 2.71 0.08 -0.26 -5.02 117.98 119.77 1wey s PHE 43 Ca 0.31 -2.62 -0.24 0.00 0.12 0.00 0.00 56.93 54.50 1wey s PHE 43 Cb -0.17 -3.15 -0.08 0.00 -0.57 0.00 0.00 43.02 39.04 1wey s PHE 43 CO 0.16 -0.92 1.25 1.17 -0.10 0.00 0.00 175.22 176.77 1wey n LYS 44 N 4.19 1.75 0.00 0.44 4.81 -1.26 -2.17 118.16 125.92 1wey n LYS 44 Ca 0.01 0.63 0.00 0.00 -0.87 0.00 0.00 58.31 58.09 1wey n LYS 44 Cb 0.40 -2.40 0.00 0.00 0.02 0.00 0.00 35.03 33.05 1wey n LYS 44 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1wey n SER 45 N -0.16 0.00 0.00 3.14 2.88 -1.26 -4.56 113.62 113.66 1wey n SER 45 Ca 0.08 0.00 0.15 0.00 -1.33 0.00 0.00 58.87 57.77 1wey n SER 45 Cb 0.42 0.00 0.81 0.00 -0.75 0.00 0.00 64.21 64.68 1wey n SER 45 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 1wey n PHE 46 N 0.00 0.00 -4.42 0.66 3.72 -0.93 -4.90 117.46 111.60 1wey n PHE 46 Ca 0.00 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.03 1wey n PHE 46 Cb 0.00 -0.18 -0.08 0.00 -0.94 0.00 0.00 39.48 38.27 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 -1.18 -0.99 -4.26 -1.08 4.76 -0.92 -4.92 118.16 109.56 1wey n LYS 47 Ca 0.17 0.14 -0.19 0.00 -2.87 0.00 0.00 58.31 55.56 1wey n LYS 47 Cb 0.19 -4.22 -0.11 0.00 -1.84 0.00 0.00 35.03 29.05 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 -7.28 1.08 -0.24 1.97 0.52 -1.22 -3.89 118.95 109.90 1wey s ARG 48 Ca 0.43 -1.26 -0.04 0.00 -0.52 0.00 0.00 55.73 54.34 1wey s ARG 48 Cb -0.25 -1.04 0.08 0.00 0.52 0.00 0.00 34.95 34.26 1wey s ARG 48 CO 1.01 0.21 0.11 0.08 0.02 0.00 0.00 175.30 176.73 1wey s VAL 49 N -2.01 -0.08 -0.36 3.52 1.01 -0.54 -1.11 120.40 120.83 1wey s VAL 49 Ca 0.10 -0.49 -0.26 0.00 0.00 0.00 0.00 61.98 61.33 1wey s VAL 49 Cb -0.06 -0.80 0.01 0.00 0.00 0.00 0.00 36.38 35.54 1wey s VAL 49 CO 0.04 -0.53 0.93 -0.60 0.00 0.00 0.00 175.10 174.94 1wey s ARG 50 N 2.12 3.85 -0.35 2.72 3.52 0.07 -1.00 118.95 129.88 1wey s ARG 50 Ca 0.06 0.60 -0.05 0.00 -0.13 0.00 0.00 55.73 56.20 1wey s ARG 50 Cb -0.16 -3.80 0.06 0.00 -1.56 0.00 0.00 34.95 29.49 1wey s ARG 50 CO -0.24 -0.94 0.12 0.42 -0.81 0.00 0.00 175.30 173.84 1wey s ILE 51 N 3.46 3.57 0.00 4.11 1.01 0.51 -0.40 121.20 133.47 1wey s ILE 51 Ca 0.38 -1.37 -0.17 0.00 0.00 0.00 0.00 60.65 59.49 1wey s ILE 51 Cb -0.12 -3.12 -0.06 0.00 0.01 0.00 0.00 42.46 39.18 1wey s ILE 51 CO 0.18 -0.29 0.47 0.20 0.00 0.00 0.00 174.94 175.51 1wey s ASN 52 N 1.53 6.88 0.48 3.58 0.01 0.40 -1.25 114.94 126.57 1wey s ASN 52 Ca -0.00 1.04 0.06 0.00 -0.71 0.00 0.00 52.86 53.25 1wey s ASN 52 Cb -0.21 -2.29 -0.01 0.00 0.41 0.00 0.00 41.25 39.15 1wey s ASN 52 CO 0.01 0.25 0.27 -0.36 -1.51 0.00 0.00 177.10 175.76 1wey s PHE 53 N -0.80 2.14 -0.52 2.20 0.40 0.88 -0.23 117.98 122.05 1wey s PHE 53 Ca 0.26 -0.72 0.23 0.00 -0.60 0.00 0.00 56.93 56.09 1wey s PHE 53 Cb -0.17 -1.92 0.01 0.00 0.51 0.00 0.00 43.02 41.45 1wey s PHE 53 CO 0.15 -0.10 0.99 -1.13 0.70 0.00 0.00 175.22 175.82 1wey n SER 54 N -1.48 0.59 -3.84 1.36 3.41 -1.26 -4.77 113.62 107.63 1wey n SER 54 Ca -0.03 -0.12 -0.12 0.00 -0.26 0.00 0.00 58.87 58.34 1wey n SER 54 Cb 0.64 0.85 -0.10 0.00 -0.26 0.00 0.00 64.21 65.34 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 -4.16 -0.05 0.00 4.04 2.20 -1.26 -5.02 114.94 110.69 1wey s ASN 55 Ca 0.02 -0.06 0.16 0.00 -0.94 0.00 0.00 52.86 52.04 1wey s ASN 55 Cb 0.14 0.26 0.92 0.00 -2.00 0.00 0.00 41.25 40.56 1wey s ASN 55 CO 0.81 -0.34 1.35 -0.81 -2.94 0.00 0.00 177.10 175.17 1wey n PRO 56 N 1.66 0.47 -0.01 3.55 -0.04 -1.26 -3.60 135.00 135.77 1wey n PRO 56 Ca -0.21 0.01 -0.00 0.00 -0.04 0.00 0.00 63.50 63.26 1wey n PRO 56 Cb 0.56 -1.50 -0.00 0.00 -0.04 0.00 0.00 33.50 32.52 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 -0.62 1.53 4.07 -1.98 -3.36 115.31 114.96 1wey h LEU 57 Ca 0.00 0.00 0.12 0.00 0.08 0.00 0.00 57.88 58.08 1wey h LEU 57 Cb 0.01 0.00 -0.12 0.00 1.08 0.00 0.00 40.66 41.63 1wey h LEU 57 CO 0.00 0.11 -0.26 -1.28 -1.08 0.00 0.00 178.44 175.94 1wey h SER 58 N -0.21 -0.90 -1.13 -0.43 0.87 -2.01 0.20 113.55 109.94 1wey h SER 58 Ca 0.00 0.21 0.42 0.00 -1.23 0.00 0.00 61.79 61.19 1wey h SER 58 Cb 0.01 0.50 -0.14 0.00 -0.44 0.00 0.00 62.40 62.33 1wey h SER 58 CO 0.00 -0.27 0.69 0.00 -0.53 0.00 0.00 176.83 176.72 1wey n ALA 59 N -3.13 1.13 0.24 6.23 0.00 -1.24 -0.33 120.51 123.40 1wey n ALA 59 Ca 0.06 0.84 -0.10 0.00 0.00 0.00 0.00 53.44 54.24 1wey n ALA 59 Cb 0.35 -0.95 -0.05 0.00 0.00 0.00 0.00 19.45 18.80 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 1.58 -0.70 -0.91 0.00 0.00 -0.74 -3.21 119.26 115.27 1wey h ALA 60 Ca 0.79 -0.14 0.19 0.00 0.00 0.00 0.00 54.91 55.75 1wey h ALA 60 Cb 2.39 0.25 -0.07 0.00 0.00 0.00 0.00 17.79 20.36 1wey h ALA 60 CO -0.52 -0.65 0.59 -0.44 0.00 0.00 0.00 179.25 178.23 1wey h ASP 61 N -1.08 0.50 -0.18 0.00 5.19 -0.63 0.30 116.42 120.51 1wey h ASP 61 Ca -0.07 0.05 0.05 0.00 -0.62 0.00 0.00 57.03 56.44 1wey h ASP 61 Cb 0.50 -0.04 -0.01 0.00 0.18 0.00 0.00 39.33 39.96 1wey h ASP 61 CO 0.11 0.21 0.17 0.00 -3.12 0.00 0.00 179.24 176.61 1wey h ALA 62 N 1.61 1.89 0.03 3.45 0.00 -0.70 0.86 119.26 126.40 1wey h ALA 62 Ca 0.48 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 1wey h ALA 62 Cb 1.06 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.86 1wey h ALA 62 CO -0.21 -0.27 -0.01 -0.09 0.00 0.00 0.00 179.25 178.67 1wey h ARG 63 N 0.00 -0.04 -0.98 0.00 2.43 -0.41 -2.84 114.38 112.54 1wey h ARG 63 Ca 0.09 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.27 1wey h ARG 63 Cb 0.43 0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.94 1wey h ARG 63 CO -0.00 0.54 0.65 1.37 -1.51 0.00 0.00 179.97 181.02 1wey h LEU 64 N -0.96 1.12 0.00 3.80 8.10 -1.34 0.00 115.31 126.03 1wey h LEU 64 Ca -0.00 -0.03 0.00 0.00 0.11 0.00 0.00 57.88 57.96 1wey h LEU 64 Cb 0.59 -0.28 0.00 0.00 -0.44 0.00 0.00 40.66 40.54 1wey h LEU 64 CO 0.01 0.81 0.00 0.54 -4.11 0.00 0.00 178.44 175.69 1wey n ARG 65 N -4.39 0.34 0.00 0.17 1.74 0.26 -4.83 116.66 109.95 1wey n ARG 65 Ca 0.12 0.06 0.00 0.00 -0.77 0.00 0.00 57.85 57.25 1wey n ARG 65 Cb 0.02 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 29.96 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 -1.29 0.00 0.00 0.55 4.77 -0.01 -4.99 117.00 116.02 1wey n LEU 66 Ca 0.11 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.09 1wey n LEU 66 Cb 0.20 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 1wey n LEU 66 CO 0.19 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.82 1wey n HIS 67 N 0.00 0.00 -0.49 -1.77 -0.00 -1.23 -3.90 115.22 107.83 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 0.59 0.00 -0.12 0.00 0.00 29.99 30.46 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 4.72 -0.01 -1.02 1.57 5.02 -0.13 -3.45 118.16 124.87 1wey n LYS 68 Ca 0.00 0.85 -0.40 0.00 -2.02 0.00 0.00 58.31 56.75 1wey n LYS 68 Cb 0.00 -1.89 -0.05 0.00 -0.02 0.00 0.00 35.03 33.07 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 -3.65 0.00 -1.75 -0.18 -2.24 -1.25 -3.70 114.28 101.50 1wey n THR 69 Ca 0.33 0.00 -0.25 0.00 -2.27 0.00 0.00 64.05 61.86 1wey n THR 69 Cb 1.44 -0.06 -0.05 0.00 -2.10 0.00 0.00 70.33 69.56 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 0.35 2.08 -0.62 -0.78 2.02 -1.26 -3.18 118.70 117.30 1wey s GLU 70 Ca 0.61 0.49 -0.27 0.00 0.02 0.00 0.00 54.97 55.82 1wey s GLU 70 Cb -0.86 -4.77 0.01 0.00 0.10 0.00 0.00 34.13 28.62 1wey s GLU 70 CO 0.40 -3.72 1.44 0.12 0.02 0.00 0.00 175.26 173.52 1wey s PHE 71 N 12.32 2.20 -1.96 1.61 5.36 0.44 -3.40 117.98 134.55 1wey s PHE 71 Ca 0.84 0.36 0.00 0.00 -0.96 0.00 0.00 56.93 57.18 1wey s PHE 71 Cb -0.12 -4.42 0.00 0.00 -0.34 0.00 0.00 43.02 38.14 1wey s PHE 71 CO 0.11 -2.05 0.00 1.28 -1.46 0.00 0.00 175.22 173.10 1wey n LEU 72 N 9.97 -1.32 0.00 6.12 4.32 -1.26 -1.41 117.00 133.42 1wey n LEU 72 Ca 0.11 0.46 0.00 0.00 -0.02 0.00 0.00 56.01 56.55 1wey n LEU 72 Cb 0.50 -2.63 0.00 0.00 -1.62 0.00 0.00 43.42 39.66 1wey n LEU 72 CO 0.71 -0.99 0.00 0.61 -1.22 0.00 0.00 177.39 176.50 1wey n GLY 73 N -0.62 2.41 3.54 -0.72 0.00 -1.22 -5.06 105.19 103.52 1wey n GLY 73 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.30 3.84 0.10 1.61 -0.14 -0.50 -4.94 119.74 119.40 1wey s LYS 74 Ca 0.00 -0.39 -0.31 0.00 -1.36 0.00 0.00 55.97 53.91 1wey s LYS 74 Cb 0.00 -3.41 -0.09 0.00 -1.68 0.00 0.00 37.83 32.65 1wey s LYS 74 CO 0.00 -0.07 1.66 -2.00 -0.76 0.00 0.00 175.35 174.18 1wey s GLU 75 N 1.35 4.19 0.26 1.68 2.12 -1.26 -0.42 118.70 126.62 1wey s GLU 75 Ca 0.06 2.37 0.08 0.00 0.36 0.00 0.00 54.97 57.84 1wey s GLU 75 Cb -0.15 -3.51 -0.04 0.00 0.26 0.00 0.00 34.13 30.70 1wey s GLU 75 CO 0.05 -0.72 0.12 1.41 -0.54 0.00 0.00 175.26 175.57 1wey s MET 76 N 2.36 2.65 0.33 4.30 -2.45 -1.19 -4.66 119.30 120.63 1wey s MET 76 Ca 0.74 -1.22 0.10 0.00 -1.25 0.00 0.00 55.69 54.06 1wey s MET 76 Cb -0.41 -2.39 -0.06 0.00 1.25 0.00 0.00 34.83 33.22 1wey s MET 76 CO 0.33 0.37 -0.11 0.15 1.05 0.00 0.00 175.02 176.81 1wey s LYS 77 N -3.78 1.80 -0.16 4.11 1.02 -0.49 -0.96 119.74 121.28 1wey s LYS 77 Ca 0.33 -1.90 -0.08 0.00 0.02 0.00 0.00 55.97 54.34 1wey s LYS 77 Cb -0.07 -1.73 0.06 0.00 -0.52 0.00 0.00 37.83 35.58 1wey s LYS 77 CO 0.23 0.18 0.37 -0.51 -0.92 0.00 0.00 175.35 174.70 1wey s LEU 78 N -3.59 -0.16 0.05 3.17 1.43 -1.26 0.20 118.68 118.51 1wey s LEU 78 Ca 0.32 0.82 0.09 0.00 -1.03 0.00 0.00 54.13 54.33 1wey s LEU 78 Cb 0.01 1.18 -0.03 0.00 0.03 0.00 0.00 46.19 47.38 1wey s LEU 78 CO 0.16 -0.20 -0.25 -0.31 0.23 0.00 0.00 176.35 175.98 1wey s TYR 79 N 1.77 2.37 -0.58 0.29 1.51 0.13 -4.96 117.35 117.88 1wey s TYR 79 Ca -0.07 -0.38 -0.28 0.00 -1.01 0.00 0.00 57.07 55.34 1wey s TYR 79 Cb -0.10 -1.40 0.02 0.00 -0.11 0.00 0.00 41.96 40.37 1wey s TYR 79 CO -0.12 0.17 1.35 -0.06 -1.11 0.00 0.00 175.55 175.79 1wey s PHE 80 N -0.85 2.36 -0.41 2.71 0.08 -1.26 -0.11 117.98 120.50 1wey s PHE 80 Ca 0.12 0.42 -0.40 0.00 0.12 0.00 0.00 56.93 57.20 1wey s PHE 80 Cb -0.10 -4.44 -0.16 0.00 -0.57 0.00 0.00 43.02 37.75 1wey s PHE 80 CO 0.03 -1.89 2.06 0.00 -0.10 0.00 0.00 175.22 175.32 1wey n ALA 81 N 9.31 0.37 -1.93 5.36 0.00 -1.25 -4.80 120.51 127.57 1wey n ALA 81 Ca 0.11 0.15 -0.43 0.00 0.00 0.00 0.00 53.44 53.27 1wey n ALA 81 Cb 0.49 -2.27 -0.03 0.00 0.00 0.00 0.00 19.45 17.65 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 5.50 3.24 0.66 0.00 0.74 -1.26 -4.80 119.66 123.73 1wey s GLN 82 Ca 1.12 1.48 0.00 0.00 0.05 0.00 0.00 55.36 58.01 1wey s GLN 82 Cb -1.19 -4.24 0.00 0.00 1.10 0.00 0.00 33.01 28.67 1wey s GLN 82 CO 0.61 -1.98 0.00 0.25 -0.55 0.00 0.00 175.29 173.62 1wey n THR 83 N 7.47 0.00 -0.08 -0.34 -2.24 -1.26 -4.75 114.28 113.08 1wey n THR 83 Ca 0.24 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.94 1wey n THR 83 Cb 0.47 -0.05 -0.03 0.00 -2.10 0.00 0.00 70.33 68.62 1wey n THR 83 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 1wey n LEU 84 N 0.00 1.74 -4.14 3.22 4.77 -1.26 -5.02 117.00 116.31 1wey n LEU 84 Ca 0.00 0.31 -0.10 0.00 -0.03 0.00 0.00 56.01 56.19 1wey n LEU 84 Cb 0.07 -0.72 -0.10 0.00 -2.33 0.00 0.00 43.42 40.34 1wey n LEU 84 CO 0.00 -0.30 -0.26 -1.38 -1.33 0.00 0.00 177.39 174.12 1wey s HIS 85 N -2.69 0.85 0.15 -1.77 -3.43 -1.26 -5.12 115.29 102.02 1wey s HIS 85 Ca -0.25 -1.21 -0.33 0.00 -0.80 0.00 0.00 55.06 52.47 1wey s HIS 85 Cb 0.04 -0.44 -0.17 0.00 -1.43 0.00 0.00 32.58 30.57 1wey s HIS 85 CO 0.38 -0.56 0.99 1.51 -2.00 0.00 0.00 174.74 175.06 1wey n ILE 86 N -0.13 1.00 0.00 -5.38 0.13 -1.26 -4.96 119.36 108.75 1wey n ILE 86 Ca -0.05 -0.25 0.00 0.00 -1.10 0.00 0.00 62.75 61.35 1wey n ILE 86 Cb 0.64 -0.47 0.00 0.00 -0.84 0.00 0.00 39.64 38.97 1wey n ILE 86 CO 0.00 0.00 0.00 0.61 2.80 0.00 0.00 176.55 179.96 1wey n GLY 87 N 1.86 1.10 1.32 4.50 0.00 -1.26 -5.12 105.19 107.60 1wey n GLY 87 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1wey n GLY 87 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wey n SER 88 N 0.00 -7.32 -4.71 1.61 2.88 -1.26 -4.83 113.62 100.00 1wey n SER 88 Ca 0.00 1.06 -0.42 0.00 -1.33 0.00 0.00 58.87 58.18 1wey n SER 88 Cb 0.00 -3.84 -0.03 0.00 -0.75 0.00 0.00 64.21 59.59 1wey n SER 88 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wey s SER 89 N -3.27 6.93 0.24 -3.46 0.01 -1.26 -5.02 113.70 107.87 1wey s SER 89 Ca 0.00 2.17 0.02 0.00 1.31 0.00 0.00 55.95 59.45 1wey s SER 89 Cb 0.00 -2.58 -0.01 0.00 0.21 0.00 0.00 66.02 63.64 1wey s SER 89 CO 0.00 -0.59 0.08 1.41 0.41 0.00 0.00 173.24 174.54 1wey n HIS 90 N 4.14 0.13 -1.46 2.43 8.25 -1.26 -5.06 115.22 122.39 1wey n HIS 90 Ca 0.11 -1.48 -0.59 0.00 -0.26 0.00 0.00 57.72 55.50 1wey n HIS 90 Cb 0.44 -0.02 -0.10 0.00 1.12 0.00 0.00 29.99 31.43 1wey n HIS 90 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 1wey n LEU 91 N 0.00 1.42 -4.56 2.41 7.94 -1.26 -4.81 117.00 118.14 1wey n LEU 91 Ca -0.04 0.77 -0.42 0.00 -1.11 0.00 0.00 56.01 55.22 1wey n LEU 91 Cb 0.35 -1.02 0.01 0.00 0.53 0.00 0.00 43.42 43.29 1wey n LEU 91 CO 0.18 -0.72 0.44 0.00 -1.11 0.00 0.00 177.39 176.18 1wey n ALA 92 N 7.08 -0.37 -1.25 1.96 0.00 -1.26 -4.95 120.51 121.72 1wey n ALA 92 Ca 0.43 0.23 -0.31 0.00 0.00 0.00 0.00 53.44 53.79 1wey n ALA 92 Cb 0.05 -1.99 0.09 0.00 0.00 0.00 0.00 19.45 17.60 1wey n ALA 92 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1wey s PRO 93 N -1.86 2.22 0.85 0.00 0.04 -1.26 -5.03 135.00 129.97 1wey s PRO 93 Ca 0.63 1.16 -0.11 0.00 0.04 0.00 0.00 61.00 62.72 1wey s PRO 93 Cb -0.59 -1.89 0.10 0.00 0.04 0.00 0.00 34.50 32.16 1wey s PRO 93 CO 0.57 -1.66 1.09 -1.25 0.04 0.00 0.00 177.00 175.79 1wey s PRO 94 N -4.90 1.64 0.25 0.56 0.04 -1.26 -4.92 135.00 126.41 1wey s PRO 94 Ca 0.61 0.95 -0.19 0.00 0.04 0.00 0.00 61.00 62.42 1wey s PRO 94 Cb -0.17 -1.84 -0.13 0.00 0.04 0.00 0.00 34.50 32.40 1wey s PRO 94 CO 0.56 -2.01 0.22 0.27 0.04 0.00 0.00 177.00 176.08 1wey n ASN 95 N -3.74 -1.74 -2.69 6.66 6.94 -1.26 -4.93 115.26 114.49 1wey n ASN 95 Ca 0.08 0.75 -0.05 0.00 -0.02 0.00 0.00 54.58 55.34 1wey n ASN 95 Cb 0.54 -0.72 0.04 0.00 -2.36 0.00 0.00 39.78 37.28 1wey n ASN 95 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 1wey n PRO 96 N 0.95 -1.39 -3.98 -0.53 -0.04 -1.26 -5.10 135.00 123.64 1wey n PRO 96 Ca 0.11 -0.31 -0.08 0.00 -0.04 0.00 0.00 63.50 63.18 1wey n PRO 96 Cb 0.27 -0.29 -0.09 0.00 -0.04 0.00 0.00 33.50 33.34 1wey n PRO 96 CO 0.00 0.00 0.00 0.16 -0.04 0.00 0.00 175.50 175.62 1wey s ASP 97 N -2.03 0.29 0.26 3.54 -4.77 -1.26 -5.13 116.67 107.57 1wey s ASP 97 Ca 0.13 -0.73 -0.28 0.00 -3.30 0.00 0.00 52.55 48.36 1wey s ASP 97 Cb -0.01 0.23 -0.15 0.00 -1.09 0.00 0.00 42.92 41.90 1wey s ASP 97 CO 0.10 -0.57 0.88 1.17 0.70 0.00 0.00 175.17 177.44 1wey n LYS 98 N 0.42 0.96 -3.54 2.11 0.00 -1.26 -4.97 118.16 111.88 1wey n LYS 98 Ca -0.17 0.34 -0.07 0.00 0.00 0.00 0.00 58.31 58.41 1wey n LYS 98 Cb 0.60 -1.61 -0.02 0.00 0.00 0.00 0.00 35.03 34.00 1wey n LYS 98 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 1wey s SER 99 N -0.67 -0.27 -0.39 3.14 1.04 -1.26 -5.13 113.70 110.16 1wey s SER 99 Ca 0.61 -0.02 0.01 0.00 0.48 0.00 0.00 55.95 57.03 1wey s SER 99 Cb -0.77 0.30 0.14 0.00 0.10 0.00 0.00 66.02 65.79 1wey s SER 99 CO 0.59 -0.49 0.22 -0.83 0.98 0.00 0.00 173.24 173.71 1wey s GLY 100 N -2.40 1.20 0.36 7.32 0.00 -1.26 -5.12 107.32 107.42 1wey s GLY 100 Ca 0.07 -2.17 -0.27 0.00 0.00 0.00 0.00 44.72 42.35 1wey s GLY 100 CO -0.07 1.86 1.20 2.56 0.00 0.00 0.00 173.10 178.66 1wey s PRO 101 N 0.76 4.22 0.59 2.90 0.04 -1.26 -5.05 135.00 137.20 1wey s PRO 101 Ca 0.18 1.96 0.03 0.00 0.04 0.00 0.00 61.00 63.21 1wey s PRO 101 Cb -0.23 -2.87 0.11 0.00 0.04 0.00 0.00 34.50 31.54 1wey s PRO 101 CO 0.00 -0.21 0.80 0.43 0.04 0.00 0.00 177.00 178.07 1wey n SER 102 N 0.46 1.47 -4.90 6.66 7.64 -1.26 -5.11 113.62 118.58 1wey n SER 102 Ca 0.02 -2.15 -0.29 0.00 1.01 0.00 0.00 58.87 57.46 1wey n SER 102 Cb 0.45 -0.49 0.06 0.00 -1.01 0.00 0.00 64.21 63.22 1wey n SER 102 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wey s SER 103 N -4.40 5.11 0.00 6.43 1.04 -1.26 -5.29 113.70 115.33 1wey s SER 103 Ca 0.56 0.93 0.00 0.00 0.48 0.00 0.00 55.95 57.92 1wey s SER 103 Cb -0.04 -1.63 0.00 0.00 0.10 0.00 0.00 66.02 64.45 1wey s SER 103 CO 0.37 -1.52 0.00 0.61 0.98 0.00 0.00 173.24 173.68