#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wey s SER 2 N 0.00 6.65 0.11 1.61 0.15 -1.26 -5.05 113.70 115.92 1wey s SER 2 Ca 0.00 0.69 0.06 0.00 0.70 0.00 0.00 55.95 57.40 1wey s SER 2 Cb 0.00 -2.39 -0.04 0.00 -1.71 0.00 0.00 66.02 61.88 1wey s SER 2 CO 0.00 -0.56 -0.03 -0.44 1.20 0.00 0.00 173.24 173.41 1wey s SER 3 N 1.57 4.78 0.00 5.45 0.01 -1.26 -5.08 113.70 119.16 1wey s SER 3 Ca 0.31 -0.29 0.00 0.00 1.31 0.00 0.00 55.95 57.28 1wey s SER 3 Cb -0.15 -1.05 0.00 0.00 0.21 0.00 0.00 66.02 65.04 1wey s SER 3 CO 0.11 0.16 0.00 0.61 0.41 0.00 0.00 173.24 174.53 1wey n GLY 4 N 0.46 0.56 0.00 3.44 0.00 -1.26 -4.86 105.19 103.54 1wey n GLY 4 Ca -0.11 0.58 0.00 0.00 0.00 0.00 0.00 46.02 46.49 1wey n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wey n SER 5 N 0.00 0.00 -4.32 1.61 2.88 -1.26 -4.91 113.62 107.62 1wey n SER 5 Ca 0.00 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.20 1wey n SER 5 Cb 0.00 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.37 1wey n SER 5 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1wey n SER 6 N 0.00 -0.10 -4.89 -3.46 3.41 -1.26 -4.43 113.62 102.88 1wey n SER 6 Ca 0.00 -1.22 -0.22 0.00 -0.26 0.00 0.00 58.87 57.18 1wey n SER 6 Cb 0.00 -1.53 -0.02 0.00 -0.26 0.00 0.00 64.21 62.40 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 -3.88 2.15 -0.17 5.00 0.00 -1.26 -0.70 107.32 108.45 1wey s GLY 7 Ca 0.31 -1.80 -0.12 0.00 0.00 0.00 0.00 44.72 43.12 1wey s GLY 7 CO 0.97 -1.74 0.42 1.08 0.00 0.00 0.00 173.10 173.83 1wey s LEU 8 N -4.20 0.07 -0.62 0.66 1.43 -0.27 -3.36 118.68 112.39 1wey s LEU 8 Ca 0.47 0.89 -0.16 0.00 -1.03 0.00 0.00 54.13 54.30 1wey s LEU 8 Cb -0.03 1.41 0.15 0.00 0.03 0.00 0.00 46.19 47.75 1wey s LEU 8 CO 0.28 -0.18 0.60 -0.63 0.23 0.00 0.00 176.35 176.64 1wey s ILE 9 N 0.95 5.26 -0.33 -0.59 -1.09 0.65 -0.59 121.20 125.45 1wey s ILE 9 Ca -0.06 -1.68 -0.21 0.00 -2.23 0.00 0.00 60.65 56.47 1wey s ILE 9 Cb -0.06 -4.39 0.00 0.00 -1.58 0.00 0.00 42.46 36.42 1wey s ILE 9 CO -0.08 -0.95 0.69 0.00 -1.23 0.00 0.00 174.94 173.38 1wey s ALA 10 N 1.39 3.49 -0.50 9.38 0.00 0.59 -0.62 121.76 135.49 1wey s ALA 10 Ca 0.08 -0.67 -0.19 0.00 0.00 0.00 0.00 51.96 51.19 1wey s ALA 10 Cb -0.24 -3.21 0.06 0.00 0.00 0.00 0.00 23.12 19.72 1wey s ALA 10 CO 0.00 -1.26 0.59 0.00 0.00 0.00 0.00 175.76 175.09 1wey s VAL 12 N 2.48 4.96 -0.20 0.00 1.01 -1.26 -1.24 120.40 126.16 1wey s VAL 12 Ca 0.13 0.27 0.11 0.00 0.00 0.00 0.00 61.98 62.49 1wey s VAL 12 Cb -0.20 -3.69 -0.15 0.00 0.00 0.00 0.00 36.38 32.34 1wey s VAL 12 CO 0.11 -0.26 0.32 0.00 0.00 0.00 0.00 175.10 175.27 1wey n ALA 13 N -0.70 2.77 -2.65 5.51 0.00 -1.26 -4.91 120.51 119.27 1wey n ALA 13 Ca -0.00 -0.27 -0.42 0.00 0.00 0.00 0.00 53.44 52.74 1wey n ALA 13 Cb 0.53 -0.37 -0.03 0.00 0.00 0.00 0.00 19.45 19.58 1wey n ALA 13 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1wey s ASN 14 N -2.76 6.30 0.17 0.00 3.84 -1.26 -4.86 114.94 116.37 1wey s ASN 14 Ca -0.01 -0.37 0.11 0.00 0.21 0.00 0.00 52.86 52.80 1wey s ASN 14 Cb 0.07 -2.49 0.61 0.00 -0.55 0.00 0.00 41.25 38.89 1wey s ASN 14 CO 0.44 -1.45 1.33 -0.90 -2.79 0.00 0.00 177.10 173.73 1wey n ASP 15 N 8.12 0.29 0.13 -4.21 5.75 -1.26 -0.87 116.55 124.49 1wey n ASP 15 Ca 0.03 0.62 -0.01 0.00 -0.01 0.00 0.00 54.79 55.42 1wey n ASP 15 Cb 0.48 -0.66 0.13 0.00 -1.03 0.00 0.00 41.12 40.05 1wey n ASP 15 CO 0.00 0.00 0.00 0.44 -0.11 0.00 0.00 177.20 177.53 1wey h ASP 16 N 0.00 0.00 0.17 -1.12 3.32 -1.99 -2.96 116.42 113.84 1wey h ASP 16 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1wey h ASP 16 Cb 0.04 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.59 1wey h ASP 16 CO 0.00 0.65 0.00 0.58 -1.72 0.00 0.00 179.24 178.75 1wey h VAL 17 N 0.00 0.00 -0.97 -1.35 2.07 -1.35 -1.63 116.25 113.03 1wey h VAL 17 Ca -0.01 -0.06 -0.54 0.00 0.82 0.00 0.00 66.70 66.91 1wey h VAL 17 Cb 1.20 0.66 -0.29 0.00 -1.52 0.00 0.00 31.29 31.33 1wey h VAL 17 CO 0.08 0.00 0.69 0.49 0.02 0.00 0.00 177.57 178.86 1wey n PHE 18 N -2.37 3.02 -4.38 1.57 3.01 -1.12 -3.92 117.46 113.27 1wey n PHE 18 Ca -0.01 -2.11 -0.24 0.00 1.01 0.00 0.00 57.45 56.10 1wey n PHE 18 Cb 0.08 -1.06 -0.11 0.00 -0.01 0.00 0.00 39.48 38.38 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 -1.35 3.08 0.00 4.37 0.15 -0.61 -5.02 113.70 114.32 1wey s SER 19 Ca 0.57 -0.88 0.28 0.00 0.70 0.00 0.00 55.95 56.63 1wey s SER 19 Cb 0.47 -0.21 1.09 0.00 -1.71 0.00 0.00 66.02 65.66 1wey s SER 19 CO 0.08 0.04 1.83 -1.84 1.20 0.00 0.00 173.24 174.54 1wey n GLU 20 N 0.22 0.01 0.00 5.44 0.28 -1.26 -4.05 120.64 121.28 1wey n GLU 20 Ca -0.12 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.88 1wey n GLU 20 Cb 0.57 -1.51 0.00 0.00 1.43 0.00 0.00 31.44 31.93 1wey n GLU 20 CO 0.00 0.00 0.00 0.43 -0.16 0.00 0.00 177.13 177.40 1wey n SER 21 N -1.52 0.00 0.00 -1.84 7.64 -1.26 -4.86 113.62 111.79 1wey n SER 21 Ca 0.07 0.90 0.00 0.00 1.01 0.00 0.00 58.87 60.84 1wey n SER 21 Cb 0.34 -0.40 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 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 -2.47 0.00 -0.32 1.43 2.13 -1.26 -4.99 120.64 115.16 1wey n GLU 22 Ca 0.00 0.00 0.11 0.00 0.66 0.00 0.00 57.16 57.93 1wey n GLU 22 Cb 0.00 0.00 0.23 0.00 0.27 0.00 0.00 31.44 31.94 1wey n GLU 22 CO 0.00 0.00 0.00 1.15 -0.41 0.00 0.00 177.13 177.87 1wey h THR 23 N 0.00 0.11 -0.78 6.31 2.02 -1.83 0.51 112.91 119.26 1wey h THR 23 Ca 0.00 -0.01 0.17 0.00 0.77 0.00 0.00 66.41 67.34 1wey h THR 23 Cb 0.00 0.07 -0.11 0.00 -1.74 0.00 0.00 68.15 66.36 1wey h THR 23 CO 0.00 0.01 0.22 -0.09 0.37 0.00 0.00 175.52 176.03 1wey h ARG 24 N 0.04 0.29 -0.85 6.66 2.43 -1.70 0.21 114.38 121.45 1wey h ARG 24 Ca 0.53 -0.02 0.04 0.00 -0.81 0.00 0.00 59.98 59.72 1wey h ARG 24 Cb 1.01 -0.06 -0.05 0.00 -0.42 0.00 0.00 29.97 30.44 1wey h ARG 24 CO -0.87 0.19 0.56 0.00 -1.51 0.00 0.00 179.97 178.34 1wey h ALA 25 N 1.64 1.50 -0.27 2.80 0.00 -0.29 -1.03 119.26 123.61 1wey h ALA 25 Ca 0.45 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.31 1wey h ALA 25 Cb 0.78 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1wey h ALA 25 CO -0.52 0.40 0.11 0.87 0.00 0.00 0.00 179.25 180.11 1wey h LYS 26 N 1.03 0.37 -0.01 0.00 1.57 -0.39 -0.03 116.57 119.11 1wey h LYS 26 Ca 0.35 -0.04 -0.18 0.00 -1.87 0.00 0.00 60.65 58.91 1wey h LYS 26 Cb 0.09 -0.07 0.01 0.00 0.08 0.00 0.00 32.23 32.34 1wey h LYS 26 CO -0.11 0.31 -0.68 0.35 -0.57 0.00 0.00 179.45 178.75 1wey h PHE 27 N 0.37 0.70 0.71 -1.35 3.04 -0.87 -3.31 116.94 116.23 1wey h PHE 27 Ca 0.09 -0.38 -0.04 0.00 3.98 0.00 0.00 57.97 61.63 1wey h PHE 27 Cb 0.08 -0.08 0.01 0.00 2.56 0.00 0.00 35.95 38.52 1wey h PHE 27 CO 0.00 1.20 -0.34 0.93 -2.02 0.00 0.00 178.31 178.08 1wey h GLU 28 N 0.01 -0.92 -1.23 1.11 5.08 -0.98 -2.95 114.58 114.68 1wey h GLU 28 Ca -0.08 0.06 0.40 0.00 -1.00 0.00 0.00 59.36 58.74 1wey h GLU 28 Cb 1.38 0.21 -0.10 0.00 0.50 0.00 0.00 28.75 30.74 1wey h GLU 28 CO 0.13 -0.60 0.82 0.45 -1.00 0.00 0.00 179.01 178.82 1wey n SER 29 N -5.43 0.12 0.22 1.42 2.88 -0.06 0.95 113.62 113.73 1wey n SER 29 Ca -0.13 1.02 -0.15 0.00 -1.33 0.00 0.00 58.87 58.29 1wey n SER 29 Cb 0.39 -0.50 -0.07 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 -0.78 0.03 2.46 3.38 -1.61 -1.23 115.31 117.56 1wey h LEU 30 Ca 0.72 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.75 1wey h LEU 30 Cb 2.47 0.26 0.00 0.00 0.09 0.00 0.00 40.66 43.47 1wey h LEU 30 CO -0.28 -0.44 -0.01 -0.26 0.09 0.00 0.00 178.44 177.55 1wey h PHE 31 N -0.66 -0.04 -0.95 1.13 -1.00 0.47 -3.33 116.94 112.57 1wey h PHE 31 Ca -0.03 -0.00 0.29 0.00 2.81 0.00 0.00 57.97 61.05 1wey h PHE 31 Cb 0.58 0.01 -0.17 0.00 3.61 0.00 0.00 35.95 39.98 1wey h PHE 31 CO -0.16 0.63 0.22 -0.09 -1.61 0.00 0.00 178.31 177.31 1wey h ARG 32 N -0.93 0.08 -0.90 1.51 1.12 -0.97 0.47 114.38 114.76 1wey h ARG 32 Ca -0.00 -0.00 0.25 0.00 -1.11 0.00 0.00 59.98 59.11 1wey h ARG 32 Cb 0.68 -0.02 -0.14 0.00 -0.01 0.00 0.00 29.97 30.48 1wey h ARG 32 CO 0.01 0.05 0.27 1.15 -3.11 0.00 0.00 179.97 178.34 1wey h THR 33 N 0.09 0.30 0.00 0.20 2.02 -1.32 -2.85 112.91 111.35 1wey h THR 33 Ca 0.64 -0.07 0.00 0.00 0.77 0.00 0.00 66.41 67.74 1wey h THR 33 Cb 1.42 0.07 0.00 0.00 -1.74 0.00 0.00 68.15 67.89 1wey h THR 33 CO -0.79 0.04 0.00 -1.22 0.37 0.00 0.00 175.52 173.92 1wey n TYR 34 N -5.21 0.00 -4.37 3.16 4.01 0.16 -4.82 117.16 110.09 1wey n TYR 34 Ca 0.23 0.00 -0.35 0.00 -0.16 0.00 0.00 57.90 57.62 1wey n TYR 34 Cb 0.72 -0.39 -0.09 0.00 -0.31 0.00 0.00 39.34 39.27 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 -2.20 5.24 0.09 7.72 2.15 -1.07 -5.00 116.67 123.60 1wey s ASP 35 Ca 0.00 0.14 0.24 0.00 0.43 0.00 0.00 52.55 53.36 1wey s ASP 35 Cb 0.00 -1.48 0.29 0.00 -0.30 0.00 0.00 42.92 41.44 1wey s ASP 35 CO 0.00 0.38 1.26 0.29 -0.17 0.00 0.00 175.17 176.93 1wey n LYS 36 N 2.12 0.26 -1.02 4.34 5.02 -1.25 -3.83 118.16 123.80 1wey n LYS 36 Ca -0.19 0.06 -0.11 0.00 -2.02 0.00 0.00 58.31 56.05 1wey n LYS 36 Cb 0.54 -1.64 0.24 0.00 -0.02 0.00 0.00 35.03 34.15 1wey n LYS 36 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1wey n ASP 37 N -2.01 4.00 -4.78 4.39 9.92 -1.26 -4.98 116.55 121.84 1wey n ASP 37 Ca 0.03 -3.44 -0.39 0.00 -0.53 0.00 0.00 54.79 50.46 1wey n ASP 37 Cb 0.43 -0.75 -0.06 0.00 -0.64 0.00 0.00 41.12 40.10 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 -3.14 4.57 -0.14 -3.53 -4.23 -1.25 -4.44 115.64 103.48 1wey s THR 38 Ca 0.53 1.54 -0.04 0.00 -1.18 0.00 0.00 61.69 62.54 1wey s THR 38 Cb 0.44 -4.06 -0.03 0.00 1.34 0.00 0.00 72.50 70.19 1wey s THR 38 CO 0.10 0.49 0.00 0.42 -0.54 0.00 0.00 174.62 175.09 1wey s THR 39 N -0.85 4.26 -0.20 3.99 -4.23 0.12 -4.94 115.64 113.80 1wey s THR 39 Ca 0.34 -0.24 -0.04 0.00 -1.18 0.00 0.00 61.69 60.58 1wey s THR 39 Cb -0.21 -2.86 -0.01 0.00 1.34 0.00 0.00 72.50 70.75 1wey s THR 39 CO 0.23 0.52 -0.04 -0.36 -0.54 0.00 0.00 174.62 174.43 1wey s PHE 40 N -0.03 2.96 -0.27 3.99 0.40 -1.26 -0.79 117.98 122.98 1wey s PHE 40 Ca 0.03 -0.72 0.03 0.00 -0.60 0.00 0.00 56.93 55.67 1wey s PHE 40 Cb -0.13 -2.06 0.07 0.00 0.51 0.00 0.00 43.02 41.41 1wey s PHE 40 CO 0.02 -0.38 -0.08 -1.14 0.70 0.00 0.00 175.22 174.34 1wey s GLN 41 N 1.12 2.05 -0.18 0.44 0.74 0.45 -4.96 119.66 119.32 1wey s GLN 41 Ca 0.02 -1.42 -0.17 0.00 0.05 0.00 0.00 55.36 53.83 1wey s GLN 41 Cb -0.15 -2.92 -0.04 0.00 1.10 0.00 0.00 33.01 31.00 1wey s GLN 41 CO -0.00 -0.64 0.45 0.71 -0.55 0.00 0.00 175.29 175.26 1wey s TYR 42 N 1.09 3.41 -0.45 1.67 2.02 -1.26 -0.37 117.35 123.45 1wey s TYR 42 Ca -0.05 0.73 -0.00 0.00 -0.37 0.00 0.00 57.07 57.37 1wey s TYR 42 Cb -0.20 -2.57 0.12 0.00 -0.40 0.00 0.00 41.96 38.91 1wey s TYR 42 CO -0.06 0.01 0.22 -0.06 -1.57 0.00 0.00 175.55 174.09 1wey s PHE 43 N 1.24 3.54 0.13 2.71 0.08 0.29 -4.93 117.98 121.03 1wey s PHE 43 Ca 0.22 -2.73 0.34 0.00 0.12 0.00 0.00 56.93 54.89 1wey s PHE 43 Cb -0.15 -3.10 1.53 0.00 -0.57 0.00 0.00 43.02 40.74 1wey s PHE 43 CO 0.09 -0.91 2.02 -0.22 -0.10 0.00 0.00 175.22 176.10 1wey h LYS 44 N 7.52 0.00 -0.02 0.44 3.64 -1.96 0.89 116.57 127.09 1wey h LYS 44 Ca -0.08 0.00 -0.19 0.00 -1.27 0.00 0.00 60.65 59.11 1wey h LYS 44 Cb 1.00 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.81 1wey h LYS 44 CO 0.66 0.00 -0.83 1.03 -2.27 0.00 0.00 179.45 178.03 1wey h SER 45 N 0.00 0.35 0.00 4.20 0.87 -1.96 -3.30 113.55 113.71 1wey h SER 45 Ca 0.00 -0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.30 1wey h SER 45 Cb 0.36 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.22 1wey h SER 45 CO 0.00 1.03 -0.08 0.49 -0.53 0.00 0.00 176.83 177.75 1wey n PHE 46 N -3.73 0.00 -3.92 2.24 3.01 -0.95 -5.00 117.46 109.11 1wey n PHE 46 Ca -0.04 -0.78 -0.25 0.00 1.01 0.00 0.00 57.45 57.39 1wey n PHE 46 Cb 0.77 -0.12 -0.07 0.00 -0.01 0.00 0.00 39.48 40.05 1wey n PHE 46 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 1wey n LYS 47 N -1.11 -0.93 -4.34 -1.08 4.76 0.30 -4.90 118.16 110.85 1wey n LYS 47 Ca 0.12 0.06 -0.21 0.00 -2.87 0.00 0.00 58.31 55.41 1wey n LYS 47 Cb 0.61 -2.74 -0.11 0.00 -1.84 0.00 0.00 35.03 30.95 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 -6.44 1.31 -0.22 1.97 0.52 -0.80 -4.36 118.95 110.93 1wey s ARG 48 Ca 0.02 -1.46 -0.00 0.00 -0.52 0.00 0.00 55.73 53.76 1wey s ARG 48 Cb -0.01 -1.33 0.06 0.00 0.52 0.00 0.00 34.95 34.19 1wey s ARG 48 CO 0.78 0.26 -0.04 0.08 0.02 0.00 0.00 175.30 176.40 1wey s VAL 49 N -2.24 1.28 -0.44 3.52 1.01 -0.67 -0.55 120.40 122.30 1wey s VAL 49 Ca 0.18 -1.00 -0.20 0.00 0.00 0.00 0.00 61.98 60.96 1wey s VAL 49 Cb -0.05 -1.57 0.03 0.00 0.00 0.00 0.00 36.38 34.79 1wey s VAL 49 CO 0.07 -0.08 0.60 -0.60 0.00 0.00 0.00 175.10 175.09 1wey s ARG 50 N 1.52 3.23 -0.39 2.72 3.00 0.50 -0.30 118.95 129.23 1wey s ARG 50 Ca -0.04 -0.50 -0.08 0.00 -1.00 0.00 0.00 55.73 54.12 1wey s ARG 50 Cb -0.18 -3.97 0.07 0.00 0.00 0.00 0.00 34.95 30.87 1wey s ARG 50 CO -0.07 -1.00 0.21 0.42 0.00 0.00 0.00 175.30 174.86 1wey s ILE 51 N 2.68 3.99 -0.22 4.11 1.01 0.24 -0.41 121.20 132.60 1wey s ILE 51 Ca 0.20 -1.40 -0.17 0.00 0.00 0.00 0.00 60.65 59.27 1wey s ILE 51 Cb -0.15 -3.42 -0.03 0.00 0.01 0.00 0.00 42.46 38.86 1wey s ILE 51 CO 0.17 -0.44 0.48 0.21 0.00 0.00 0.00 174.94 175.36 1wey s ASN 52 N 1.89 6.47 0.49 3.58 3.84 0.03 -1.12 114.94 130.12 1wey s ASN 52 Ca 0.02 0.56 0.04 0.00 0.21 0.00 0.00 52.86 53.69 1wey s ASN 52 Cb -0.22 -2.27 0.02 0.00 -0.55 0.00 0.00 41.25 38.23 1wey s ASN 52 CO 0.01 -0.19 0.68 -0.36 -2.79 0.00 0.00 177.10 174.46 1wey s PHE 53 N 1.79 2.86 -0.32 0.43 0.40 0.12 -0.70 117.98 122.57 1wey s PHE 53 Ca 0.21 -0.16 0.22 0.00 -0.60 0.00 0.00 56.93 56.61 1wey s PHE 53 Cb -0.15 -2.57 0.16 0.00 0.51 0.00 0.00 43.02 40.97 1wey s PHE 53 CO 0.09 -0.65 1.33 0.66 0.70 0.00 0.00 175.22 177.35 1wey h SER 54 N 0.33 0.00 -4.96 1.36 4.64 -1.85 -3.44 113.55 109.63 1wey h SER 54 Ca -0.42 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 60.77 1wey h SER 54 Cb 1.29 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.17 1wey h SER 54 CO 0.50 0.05 -0.41 0.54 -0.87 0.00 0.00 176.83 176.64 1wey s ASN 55 N -5.84 -0.06 0.00 4.97 2.20 -1.26 -5.02 114.94 109.92 1wey s ASN 55 Ca 0.03 -0.09 0.15 0.00 -0.94 0.00 0.00 52.86 52.01 1wey s ASN 55 Cb 0.07 0.25 0.75 0.00 -2.00 0.00 0.00 41.25 40.32 1wey s ASN 55 CO 0.73 -0.39 1.40 -0.81 -2.94 0.00 0.00 177.10 175.09 1wey n PRO 56 N 1.41 0.23 0.04 3.55 -0.04 -1.26 -3.45 135.00 135.47 1wey n PRO 56 Ca -0.22 0.14 -0.02 0.00 -0.04 0.00 0.00 63.50 63.36 1wey n PRO 56 Cb 0.56 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.51 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 -0.09 -0.79 1.53 3.38 -1.98 -3.35 115.31 114.01 1wey h LEU 57 Ca 0.00 0.00 0.11 0.00 0.09 0.00 0.00 57.88 58.09 1wey h LEU 57 Cb 0.13 0.02 -0.08 0.00 0.09 0.00 0.00 40.66 40.82 1wey h LEU 57 CO 0.00 0.00 0.41 -1.28 0.09 0.00 0.00 178.44 177.66 1wey h SER 58 N -0.25 0.53 -1.74 -0.43 0.87 -2.01 -0.96 113.55 109.56 1wey h SER 58 Ca -0.01 0.07 0.50 0.00 -1.23 0.00 0.00 61.79 61.12 1wey h SER 58 Cb 0.09 -0.02 -0.07 0.00 -0.44 0.00 0.00 62.40 61.96 1wey h SER 58 CO 0.02 0.27 1.32 0.00 -0.53 0.00 0.00 176.83 177.92 1wey n ALA 59 N -2.41 1.67 -0.07 6.23 0.00 -1.22 0.67 120.51 125.38 1wey n ALA 59 Ca 0.14 0.57 -0.11 0.00 0.00 0.00 0.00 53.44 54.04 1wey n ALA 59 Cb 0.34 -1.00 -0.10 0.00 0.00 0.00 0.00 19.45 18.69 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 0.87 -0.00 -0.10 0.00 0.00 -1.30 -3.36 119.26 115.38 1wey h ALA 60 Ca 0.83 -0.39 0.03 0.00 0.00 0.00 0.00 54.91 55.38 1wey h ALA 60 Cb 3.47 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 21.22 1wey h ALA 60 CO -0.01 -0.00 -0.11 -0.44 0.00 0.00 0.00 179.25 178.69 1wey h ASP 61 N -1.00 -0.33 -1.50 0.00 5.19 0.17 -1.65 116.42 117.31 1wey h ASP 61 Ca -0.00 0.06 0.49 0.00 -0.62 0.00 0.00 57.03 56.97 1wey h ASP 61 Cb 0.77 0.16 -0.12 0.00 0.18 0.00 0.00 39.33 40.32 1wey h ASP 61 CO 0.00 -0.15 1.00 0.00 -3.12 0.00 0.00 179.24 176.97 1wey n ALA 62 N -2.44 1.47 -0.04 3.45 0.00 -0.12 -0.60 120.51 122.22 1wey n ALA 62 Ca -0.04 0.81 -0.03 0.00 0.00 0.00 0.00 53.44 54.18 1wey n ALA 62 Cb 0.17 -1.06 -0.02 0.00 0.00 0.00 0.00 19.45 18.53 1wey n ALA 62 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 1wey h ARG 63 N 0.00 -0.02 -1.24 0.00 2.43 -1.45 -2.03 114.38 112.07 1wey h ARG 63 Ca 0.88 0.00 0.36 0.00 -0.81 0.00 0.00 59.98 60.41 1wey h ARG 63 Cb 3.01 0.01 -0.08 0.00 -0.42 0.00 0.00 29.97 32.49 1wey h ARG 63 CO -0.35 0.15 0.85 1.37 -1.51 0.00 0.00 179.97 180.47 1wey h LEU 64 N -1.00 0.19 0.12 3.80 8.10 -0.49 0.50 115.31 126.53 1wey h LEU 64 Ca -0.00 0.05 -0.30 0.00 0.11 0.00 0.00 57.88 57.74 1wey h LEU 64 Cb 0.19 0.03 -0.00 0.00 -0.44 0.00 0.00 40.66 40.43 1wey h LEU 64 CO 0.00 -0.01 -1.47 0.03 -4.11 0.00 0.00 178.44 172.88 1wey h ARG 65 N 0.14 0.26 0.00 0.17 3.08 -1.03 -3.47 114.38 113.53 1wey h ARG 65 Ca 0.66 -0.44 0.00 0.00 0.07 0.00 0.00 59.98 60.27 1wey h ARG 65 Cb 2.22 0.16 0.00 0.00 0.08 0.00 0.00 29.97 32.44 1wey h ARG 65 CO -0.18 1.14 0.00 1.28 -1.07 0.00 0.00 179.97 181.14 1wey n LEU 66 N -3.47 0.00 0.00 3.04 4.77 0.17 -4.88 117.00 116.63 1wey n LEU 66 Ca -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.83 1wey n LEU 66 Cb 1.04 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.13 1wey n LEU 66 CO 0.51 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 178.14 1wey n HIS 67 N 0.00 0.00 -0.42 -1.77 -0.00 -1.23 -4.00 115.22 107.80 1wey n HIS 67 Ca 0.00 0.00 0.33 0.00 0.46 0.00 0.00 57.72 58.51 1wey n HIS 67 Cb 0.00 0.00 0.53 0.00 -0.12 0.00 0.00 29.99 30.40 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 3.10 -0.01 -1.12 1.57 5.02 -1.01 -3.40 118.16 122.31 1wey n LYS 68 Ca 0.00 0.83 -0.44 0.00 -2.02 0.00 0.00 58.31 56.68 1wey n LYS 68 Cb 0.00 -1.76 -0.06 0.00 -0.02 0.00 0.00 35.03 33.19 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 -3.73 0.00 -1.77 -0.18 -2.24 -1.26 -4.23 114.28 100.88 1wey n THR 69 Ca 0.30 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.85 1wey n THR 69 Cb 1.27 -0.28 -0.05 0.00 -2.10 0.00 0.00 70.33 69.16 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 1.71 2.07 -0.19 -0.78 2.02 -1.26 -3.80 118.70 118.46 1wey s GLU 70 Ca 0.67 0.36 -0.21 0.00 0.02 0.00 0.00 54.97 55.82 1wey s GLU 70 Cb -0.96 -4.81 -0.03 0.00 0.10 0.00 0.00 34.13 28.43 1wey s GLU 70 CO 0.51 -3.79 0.63 0.12 0.02 0.00 0.00 175.26 172.75 1wey s PHE 71 N 12.40 3.39 -1.67 1.61 2.19 0.25 -3.93 117.98 132.23 1wey s PHE 71 Ca 0.83 0.95 0.00 0.00 0.33 0.00 0.00 56.93 59.04 1wey s PHE 71 Cb -0.11 -2.80 0.00 0.00 -1.31 0.00 0.00 43.02 38.80 1wey s PHE 71 CO 0.09 -0.16 0.00 1.28 1.83 0.00 0.00 175.22 178.26 1wey n LEU 72 N 4.97 -1.26 0.00 6.12 7.99 -1.26 0.10 117.00 133.66 1wey n LEU 72 Ca -0.01 0.34 0.00 0.00 -0.01 0.00 0.00 56.01 56.33 1wey n LEU 72 Cb 0.50 -2.39 0.00 0.00 -0.11 0.00 0.00 43.42 41.42 1wey n LEU 72 CO 0.44 -0.71 0.00 0.61 -1.51 0.00 0.00 177.39 176.22 1wey n GLY 73 N -0.43 2.53 3.69 -0.72 0.00 -1.25 -5.04 105.19 103.96 1wey n GLY 73 Ca -0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.84 2.60 -0.07 1.61 -0.14 0.11 -4.99 119.74 118.03 1wey s LYS 74 Ca 0.00 -0.79 -0.25 0.00 -1.36 0.00 0.00 55.97 53.57 1wey s LYS 74 Cb 0.00 -2.57 -0.03 0.00 -1.68 0.00 0.00 37.83 33.55 1wey s LYS 74 CO 0.00 0.56 0.76 -2.00 -0.76 0.00 0.00 175.35 173.91 1wey s GLU 75 N -2.16 4.44 -0.17 1.68 2.12 -1.26 0.87 118.70 124.22 1wey s GLU 75 Ca 0.25 0.98 -0.02 0.00 0.36 0.00 0.00 54.97 56.53 1wey s GLU 75 Cb -0.12 -3.47 -0.02 0.00 0.26 0.00 0.00 34.13 30.79 1wey s GLU 75 CO 0.17 -0.00 -0.07 1.41 -0.54 0.00 0.00 175.26 176.22 1wey s MET 76 N 1.00 3.48 0.37 4.30 -2.45 -1.22 -4.09 119.30 120.69 1wey s MET 76 Ca 0.40 -0.61 0.02 0.00 -1.25 0.00 0.00 55.69 54.25 1wey s MET 76 Cb -0.18 -2.84 -0.02 0.00 1.25 0.00 0.00 34.83 33.04 1wey s MET 76 CO 0.19 0.10 0.55 0.15 1.05 0.00 0.00 175.02 177.06 1wey s LYS 77 N 0.70 3.23 -0.09 4.11 1.02 -0.37 -2.41 119.74 125.93 1wey s LYS 77 Ca -0.04 -0.61 -0.04 0.00 0.02 0.00 0.00 55.97 55.30 1wey s LYS 77 Cb -0.15 -2.69 0.04 0.00 -0.52 0.00 0.00 37.83 34.51 1wey s LYS 77 CO 0.02 0.00 0.20 -0.51 -0.92 0.00 0.00 175.35 174.14 1wey s LEU 78 N -4.33 0.59 0.06 3.17 1.43 -1.26 0.19 118.68 118.53 1wey s LEU 78 Ca 0.44 0.42 0.08 0.00 -1.03 0.00 0.00 54.13 54.04 1wey s LEU 78 Cb -0.10 0.58 -0.03 0.00 0.03 0.00 0.00 46.19 46.67 1wey s LEU 78 CO 0.35 -0.15 -0.23 -0.31 0.23 0.00 0.00 176.35 176.23 1wey s TYR 79 N 1.16 2.01 -0.46 0.29 1.51 0.21 -4.94 117.35 117.12 1wey s TYR 79 Ca -0.09 -0.39 -0.28 0.00 -1.01 0.00 0.00 57.07 55.30 1wey s TYR 79 Cb -0.10 -1.17 -0.00 0.00 -0.11 0.00 0.00 41.96 40.58 1wey s TYR 79 CO -0.07 0.15 1.58 -0.06 -1.11 0.00 0.00 175.55 176.04 1wey s PHE 80 N -0.89 2.10 0.08 2.71 0.08 -1.26 -0.25 117.98 120.54 1wey s PHE 80 Ca 0.09 0.62 -0.24 0.00 0.12 0.00 0.00 56.93 57.52 1wey s PHE 80 Cb -0.09 -4.26 -0.10 0.00 -0.57 0.00 0.00 43.02 38.00 1wey s PHE 80 CO 0.03 -2.28 1.39 0.00 -0.10 0.00 0.00 175.22 174.26 1wey h ALA 81 N 12.01 -0.83 0.00 5.36 0.00 -1.89 -3.45 119.26 130.47 1wey h ALA 81 Ca -0.29 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1wey h ALA 81 Cb 1.13 0.81 0.00 0.00 0.00 0.00 0.00 17.79 19.73 1wey h ALA 81 CO 1.12 -0.94 0.00 0.94 0.00 0.00 0.00 179.25 180.37 1wey n GLN 82 N -4.57 0.00 -3.59 0.00 0.00 -1.26 -4.75 117.38 103.20 1wey n GLN 82 Ca -0.05 0.00 -0.06 0.00 -0.00 0.00 0.00 57.00 56.89 1wey n GLN 82 Cb 0.28 0.00 -0.04 0.00 0.00 0.00 0.00 30.24 30.49 1wey n GLN 82 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.06 176.98 1wey s THR 83 N 0.00 0.00 -0.46 1.69 -1.32 -1.26 -4.71 115.64 109.58 1wey s THR 83 Ca 0.00 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.19 1wey s THR 83 Cb 0.00 -1.00 -0.14 0.00 -1.51 0.00 0.00 72.50 69.85 1wey s THR 83 CO 0.00 0.00 1.66 0.18 -2.21 0.00 0.00 174.62 174.25 1wey n LEU 84 N 0.30 0.45 -4.26 9.08 4.32 -1.26 -4.78 117.00 120.86 1wey n LEU 84 Ca -0.04 0.40 -0.35 0.00 -0.02 0.00 0.00 56.01 55.99 1wey n LEU 84 Cb 0.59 -0.66 0.07 0.00 -1.62 0.00 0.00 43.42 41.80 1wey n LEU 84 CO 0.11 -0.55 -0.56 0.00 -1.22 0.00 0.00 177.39 175.17 1wey n HIS 85 N 6.02 -2.82 -4.27 -1.77 1.44 -1.26 -5.01 115.22 107.55 1wey n HIS 85 Ca 0.42 0.19 -0.17 0.00 -2.01 0.00 0.00 57.72 56.15 1wey n HIS 85 Cb -0.02 -1.68 -0.14 0.00 0.12 0.00 0.00 29.99 28.28 1wey n HIS 85 CO 0.00 0.00 0.00 -1.50 -2.81 0.00 0.00 176.34 172.03 1wey s ILE 86 N -2.10 0.65 -0.20 0.61 2.07 -1.26 -5.14 121.20 115.83 1wey s ILE 86 Ca 0.53 -0.47 -0.05 0.00 -1.41 0.00 0.00 60.65 59.24 1wey s ILE 86 Cb -0.27 -0.57 -0.03 0.00 0.13 0.00 0.00 42.46 41.73 1wey s ILE 86 CO 0.71 0.10 0.01 -0.83 -1.91 0.00 0.00 174.94 173.01 1wey s GLY 87 N -0.42 1.74 -0.07 1.50 0.00 -1.26 -5.05 107.32 103.76 1wey s GLY 87 Ca 0.01 -0.95 -0.29 0.00 0.00 0.00 0.00 44.72 43.49 1wey s GLY 87 CO -0.00 0.20 2.05 -0.45 0.00 0.00 0.00 173.10 174.89 1wey s SER 88 N 0.89 6.08 0.01 1.64 0.15 -1.26 -4.24 113.70 116.96 1wey s SER 88 Ca 0.01 2.35 -0.00 0.00 0.70 0.00 0.00 55.95 59.01 1wey s SER 88 Cb -0.14 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.65 1wey s SER 88 CO 0.02 -1.40 0.01 -0.24 1.20 0.00 0.00 173.24 172.83 1wey n SER 89 N 9.11 -5.95 -0.30 5.45 2.88 -1.26 -4.81 113.62 118.75 1wey n SER 89 Ca 0.23 1.01 0.12 0.00 -1.33 0.00 0.00 58.87 58.91 1wey n SER 89 Cb 0.43 -3.30 0.29 0.00 -0.75 0.00 0.00 64.21 60.87 1wey n SER 89 CO 0.00 0.00 0.00 0.45 -1.23 0.00 0.00 175.04 174.26 1wey h HIS 90 N 2.32 0.51 -0.25 0.66 -0.00 -2.05 -3.32 115.15 113.03 1wey h HIS 90 Ca -0.01 0.04 -0.05 0.00 -0.00 0.00 0.00 60.37 60.36 1wey h HIS 90 Cb 0.03 -0.09 -0.01 0.00 -0.00 0.00 0.00 27.41 27.35 1wey h HIS 90 CO 0.00 -0.11 0.13 -0.51 -0.00 0.00 0.00 177.93 177.44 1wey s LEU 91 N -10.56 2.61 -0.42 2.43 1.02 -1.26 -4.56 118.68 107.94 1wey s LEU 91 Ca -0.12 -0.64 0.01 0.00 0.02 0.00 0.00 54.13 53.41 1wey s LEU 91 Cb 0.25 -2.58 0.23 0.00 0.02 0.00 0.00 46.19 44.11 1wey s LEU 91 CO 0.77 -4.28 1.00 0.00 0.02 0.00 0.00 176.35 173.87 1wey n ALA 92 N 18.81 -2.65 -1.77 4.21 0.00 -1.25 -5.12 120.51 132.74 1wey n ALA 92 Ca 0.43 -0.69 -0.36 0.00 0.00 0.00 0.00 53.44 52.83 1wey n ALA 92 Cb 0.45 -2.33 -0.00 0.00 0.00 0.00 0.00 19.45 17.57 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 0.64 3.52 1.15 0.00 0.04 -1.26 -5.04 135.00 134.04 1wey s PRO 93 Ca 0.28 1.68 -0.17 0.00 0.04 0.00 0.00 61.00 62.83 1wey s PRO 93 Cb 0.15 -2.17 0.26 0.00 0.04 0.00 0.00 34.50 32.79 1wey s PRO 93 CO -0.13 -0.73 1.11 -1.25 0.04 0.00 0.00 177.00 176.04 1wey s PRO 94 N -3.05 -0.79 0.01 0.56 0.04 -1.26 -5.09 135.00 125.42 1wey s PRO 94 Ca 0.69 0.08 0.00 0.00 0.04 0.00 0.00 61.00 61.82 1wey s PRO 94 Cb -0.26 -1.63 -0.01 0.00 0.04 0.00 0.00 34.50 32.64 1wey s PRO 94 CO 0.30 -3.45 -0.01 0.54 0.04 0.00 0.00 177.00 174.42 1wey s ASN 95 N -3.78 0.06 1.17 6.66 2.20 -1.26 -5.17 114.94 114.83 1wey s ASN 95 Ca 0.69 -0.13 -0.14 0.00 -0.94 0.00 0.00 52.86 52.35 1wey s ASN 95 Cb -0.12 0.03 0.20 0.00 -2.00 0.00 0.00 41.25 39.35 1wey s ASN 95 CO 0.56 -0.08 0.72 -0.81 -2.94 0.00 0.00 177.10 174.55 1wey n PRO 96 N 2.70 -2.43 0.00 3.55 -0.04 -1.26 -5.05 135.00 132.47 1wey n PRO 96 Ca -0.15 -1.15 0.00 0.00 -0.04 0.00 0.00 63.50 62.16 1wey n PRO 96 Cb 0.59 -1.08 0.00 0.00 -0.04 0.00 0.00 33.50 32.97 1wey n PRO 96 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1wey n ASP 97 N -4.23 0.01 -0.52 3.54 5.75 -1.26 -5.16 116.55 114.68 1wey n ASP 97 Ca 0.10 0.00 0.07 0.00 -0.01 0.00 0.00 54.79 54.95 1wey n ASP 97 Cb 0.39 -0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.45 1wey n ASP 97 CO 0.00 0.00 0.00 1.17 -0.11 0.00 0.00 177.20 178.26 1wey n LYS 98 N -2.93 -1.14 -1.99 0.11 3.00 -1.26 -4.85 118.16 109.11 1wey n LYS 98 Ca 0.00 0.86 -0.41 0.00 -0.00 0.00 0.00 58.31 58.77 1wey n LYS 98 Cb 0.42 -1.36 -0.01 0.00 0.00 0.00 0.00 35.03 34.08 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 -5.75 6.52 0.00 3.14 1.04 -1.26 -4.95 113.70 112.44 1wey s SER 99 Ca 0.00 2.82 0.00 0.00 0.48 0.00 0.00 55.95 59.25 1wey s SER 99 Cb 0.00 -2.65 0.00 0.00 0.10 0.00 0.00 66.02 63.47 1wey s SER 99 CO 0.00 -0.72 0.00 0.61 0.98 0.00 0.00 173.24 174.11 1wey n GLY 100 N 0.65 1.50 3.58 7.32 0.00 -1.26 -5.15 105.19 111.84 1wey n GLY 100 Ca 0.01 -0.21 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 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 0.73 -1.44 0.29 1.61 0.04 -1.26 -5.07 135.00 129.90 1wey s PRO 101 Ca 0.00 -0.15 0.07 0.00 0.04 0.00 0.00 61.00 60.97 1wey s PRO 101 Cb 0.00 -1.58 -0.03 0.00 0.04 0.00 0.00 34.50 32.93 1wey s PRO 101 CO 0.00 -3.84 0.21 0.45 0.04 0.00 0.00 177.00 173.86 1wey s SER 102 N -3.96 5.29 0.00 6.66 0.15 -1.26 -4.99 113.70 115.59 1wey s SER 102 Ca 0.72 -0.41 0.00 0.00 0.70 0.00 0.00 55.95 56.96 1wey s SER 102 Cb -0.08 -1.16 0.00 0.00 -1.71 0.00 0.00 66.02 63.07 1wey s SER 102 CO 0.56 -0.16 0.00 -1.20 1.20 0.00 0.00 173.24 173.64 1wey n SER 103 N -1.22 0.00 0.00 5.45 7.64 -1.26 -5.32 113.62 118.91 1wey n SER 103 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.83 1wey n SER 103 Cb 0.59 0.26 0.00 0.00 -1.01 0.00 0.00 64.21 64.05 1wey n SER 103 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64