#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 2.09 0.00 1.61 1.04 -1.26 -5.02 113.70 112.16 1wey s SER 2 Ca 0.00 -2.29 0.00 0.00 0.48 0.00 0.00 55.95 54.14 1wey s SER 2 Cb 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 66.02 65.96 1wey s SER 2 CO 0.00 -0.26 0.00 -0.24 0.98 0.00 0.00 173.24 173.72 1wey n SER 3 N 3.73 -5.01 0.00 7.02 2.88 -1.26 -4.97 113.62 116.01 1wey n SER 3 Ca 0.17 0.33 0.00 0.00 -1.33 0.00 0.00 58.87 58.04 1wey n SER 3 Cb 0.42 -1.18 0.00 0.00 -0.75 0.00 0.00 64.21 62.69 1wey n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wey n GLY 4 N 1.17 0.81 3.37 0.46 0.00 -1.26 -4.92 105.19 104.81 1wey n GLY 4 Ca 0.00 -0.01 -0.45 0.00 0.00 0.00 0.00 46.02 45.56 1wey n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wey s SER 5 N -1.02 6.23 0.00 1.61 0.01 -1.26 -4.72 113.70 114.54 1wey s SER 5 Ca 0.00 -1.56 0.00 0.00 1.31 0.00 0.00 55.95 55.70 1wey s SER 5 Cb 0.00 -2.29 0.00 0.00 0.21 0.00 0.00 66.02 63.94 1wey s SER 5 CO 0.00 -1.06 0.00 -1.54 0.41 0.00 0.00 173.24 171.05 1wey n SER 6 N 6.09 3.02 -4.45 2.44 3.41 -1.26 -4.42 113.62 118.44 1wey n SER 6 Ca -0.08 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.20 1wey n SER 6 Cb 0.42 0.28 0.12 0.00 -0.26 0.00 0.00 64.21 64.78 1wey n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wey n GLY 7 N 2.10 -1.77 3.17 5.00 0.00 -1.26 -4.19 105.19 108.24 1wey n GLY 7 Ca 0.00 -0.73 -0.13 0.00 0.00 0.00 0.00 46.02 45.17 1wey n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wey s LEU 8 N -1.75 0.97 -0.51 0.99 1.43 -0.01 -3.19 118.68 116.61 1wey s LEU 8 Ca 0.59 0.44 -0.07 0.00 -1.03 0.00 0.00 54.13 54.05 1wey s LEU 8 Cb -0.22 0.98 0.13 0.00 0.03 0.00 0.00 46.19 47.11 1wey s LEU 8 CO 0.66 -0.17 0.37 -0.63 0.23 0.00 0.00 176.35 176.81 1wey s ILE 9 N -0.18 4.08 -0.09 -0.59 -1.09 0.50 -0.18 121.20 123.65 1wey s ILE 9 Ca -0.03 -2.07 -0.18 0.00 -2.23 0.00 0.00 60.65 56.14 1wey s ILE 9 Cb -0.03 -3.68 -0.04 0.00 -1.58 0.00 0.00 42.46 37.12 1wey s ILE 9 CO 0.01 -0.80 0.49 0.00 -1.23 0.00 0.00 174.94 173.42 1wey s ALA 10 N 1.01 3.49 -0.30 9.38 0.00 -0.31 -0.05 121.76 134.98 1wey s ALA 10 Ca 0.09 -0.15 -0.07 0.00 0.00 0.00 0.00 51.96 51.83 1wey s ALA 10 Cb -0.24 -2.64 0.01 0.00 0.00 0.00 0.00 23.12 20.25 1wey s ALA 10 CO -0.02 0.07 0.08 0.00 0.00 0.00 0.00 175.76 175.89 1wey s VAL 12 N 1.49 4.06 -0.11 0.00 1.01 -1.26 -1.25 120.40 124.34 1wey s VAL 12 Ca 0.02 -0.65 0.20 0.00 0.00 0.00 0.00 61.98 61.55 1wey s VAL 12 Cb -0.17 -2.81 -0.25 0.00 0.00 0.00 0.00 36.38 33.14 1wey s VAL 12 CO 0.02 0.36 0.46 0.00 0.00 0.00 0.00 175.10 175.95 1wey n ALA 13 N 1.37 2.25 -2.33 5.51 0.00 -1.26 -4.85 120.51 121.20 1wey n ALA 13 Ca -0.14 -0.74 -0.41 0.00 0.00 0.00 0.00 53.44 52.14 1wey n ALA 13 Cb 0.53 -0.65 -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 -5.09 6.04 0.40 0.00 0.01 -1.26 -4.84 114.94 110.20 1wey s ASN 14 Ca -0.07 0.36 0.27 0.00 -0.71 0.00 0.00 52.86 52.72 1wey s ASN 14 Cb 0.10 -2.54 1.45 0.00 0.41 0.00 0.00 41.25 40.67 1wey s ASN 14 CO 0.86 -1.77 1.84 -2.24 -1.51 0.00 0.00 177.10 174.28 1wey h ASP 15 N 11.52 0.00 1.06 -1.22 2.03 -2.01 -0.41 116.42 127.39 1wey h ASP 15 Ca -0.27 0.00 -0.04 0.00 -0.73 0.00 0.00 57.03 55.99 1wey h ASP 15 Cb 1.10 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.60 1wey h ASP 15 CO 1.17 0.00 -0.18 0.44 -1.03 0.00 0.00 179.24 179.64 1wey h ASP 16 N 0.00 0.00 0.42 4.15 3.32 -1.99 -2.87 116.42 119.46 1wey h ASP 16 Ca 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1wey h ASP 16 Cb 0.05 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.60 1wey h ASP 16 CO 0.00 0.18 -0.07 0.58 -1.72 0.00 0.00 179.24 178.21 1wey h VAL 17 N 0.00 0.35 -0.72 -1.35 2.07 -1.43 -2.97 116.25 112.20 1wey h VAL 17 Ca -0.00 -0.43 -0.39 0.00 0.82 0.00 0.00 66.70 66.70 1wey h VAL 17 Cb 0.76 1.31 -0.15 0.00 -1.52 0.00 0.00 31.29 31.69 1wey h VAL 17 CO 0.02 0.07 0.33 0.49 0.02 0.00 0.00 177.57 178.51 1wey n PHE 18 N -3.43 1.41 -3.75 1.57 3.01 -1.08 -4.00 117.46 111.19 1wey n PHE 18 Ca -0.02 -1.90 -0.13 0.00 1.01 0.00 0.00 57.45 56.41 1wey n PHE 18 Cb 0.22 -1.21 -0.10 0.00 -0.01 0.00 0.00 39.48 38.37 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 0.45 -0.36 0.00 4.37 0.15 -1.12 -5.02 113.70 112.16 1wey s SER 19 Ca 0.47 0.67 0.23 0.00 0.70 0.00 0.00 55.95 58.02 1wey s SER 19 Cb 0.31 0.70 1.05 0.00 -1.71 0.00 0.00 66.02 66.37 1wey s SER 19 CO -0.11 -0.15 1.73 -1.84 1.20 0.00 0.00 173.24 174.07 1wey n GLU 20 N 2.77 0.15 -0.30 5.44 0.28 -1.26 -3.36 120.64 124.35 1wey n GLU 20 Ca -0.14 0.09 0.03 0.00 -0.16 0.00 0.00 57.16 56.99 1wey n GLU 20 Cb 0.57 -1.50 0.08 0.00 1.43 0.00 0.00 31.44 32.03 1wey n GLU 20 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 177.13 175.84 1wey n SER 21 N -1.41 -0.39 0.00 -1.84 3.41 -1.26 -4.73 113.62 107.41 1wey n SER 21 Ca 0.08 1.41 0.00 0.00 -0.26 0.00 0.00 58.87 60.10 1wey n SER 21 Cb 0.23 -0.39 0.00 0.00 -0.26 0.00 0.00 64.21 63.79 1wey n SER 21 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 1wey n GLU 22 N -5.28 0.00 -0.24 4.33 2.13 -1.25 -5.01 120.64 115.32 1wey n GLU 22 Ca 0.11 0.00 -0.04 0.00 0.66 0.00 0.00 57.16 57.89 1wey n GLU 22 Cb 0.38 0.00 0.01 0.00 0.27 0.00 0.00 31.44 32.10 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 0.13 -0.91 6.31 2.02 -1.83 -0.59 112.91 118.05 1wey h THR 23 Ca 0.00 0.00 0.14 0.00 0.77 0.00 0.00 66.41 67.32 1wey h THR 23 Cb 0.00 0.13 -0.15 0.00 -1.74 0.00 0.00 68.15 66.40 1wey h THR 23 CO 0.00 0.00 -0.39 -0.09 0.37 0.00 0.00 175.52 175.41 1wey h ARG 24 N -0.13 -0.04 -0.96 6.66 2.43 -1.68 0.60 114.38 121.26 1wey h ARG 24 Ca 0.25 0.00 0.30 0.00 -0.81 0.00 0.00 59.98 59.72 1wey h ARG 24 Cb 0.56 0.01 -0.15 0.00 -0.42 0.00 0.00 29.97 29.97 1wey h ARG 24 CO -0.74 -0.03 0.41 0.00 -1.51 0.00 0.00 179.97 178.10 1wey h ALA 25 N 1.24 1.68 -0.52 2.80 0.00 -1.40 0.98 119.26 124.04 1wey h ALA 25 Ca 0.31 0.22 -0.03 0.00 0.00 0.00 0.00 54.91 55.41 1wey h ALA 25 Cb 0.58 0.26 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 1wey h ALA 25 CO -0.92 -0.57 0.19 0.87 0.00 0.00 0.00 179.25 178.82 1wey h LYS 26 N 0.23 0.75 0.04 0.00 1.57 0.24 0.26 116.57 119.66 1wey h LYS 26 Ca 0.67 -0.11 -0.27 0.00 -1.87 0.00 0.00 60.65 59.07 1wey h LYS 26 Cb 1.50 -0.13 0.02 0.00 0.08 0.00 0.00 32.23 33.70 1wey h LYS 26 CO -0.66 0.63 -1.07 0.35 -0.57 0.00 0.00 179.45 178.13 1wey h PHE 27 N 0.74 1.01 0.52 -1.35 3.04 0.11 -3.32 116.94 117.69 1wey h PHE 27 Ca 0.18 -0.57 -0.03 0.00 3.98 0.00 0.00 57.97 61.53 1wey h PHE 27 Cb 0.17 -0.10 0.01 0.00 2.56 0.00 0.00 35.95 38.58 1wey h PHE 27 CO 0.01 1.41 -0.25 0.93 -2.02 0.00 0.00 178.31 178.39 1wey h GLU 28 N 0.32 -0.68 -1.22 1.11 5.08 -0.42 -3.16 114.58 115.61 1wey h GLU 28 Ca -0.14 0.05 0.39 0.00 -1.00 0.00 0.00 59.36 58.65 1wey h GLU 28 Cb 1.73 0.15 -0.09 0.00 0.50 0.00 0.00 28.75 31.05 1wey h GLU 28 CO 0.21 -0.45 0.83 0.45 -1.00 0.00 0.00 179.01 179.05 1wey n SER 29 N -5.24 0.09 0.02 1.42 2.88 0.89 0.18 113.62 113.86 1wey n SER 29 Ca -0.09 0.92 -0.11 0.00 -1.33 0.00 0.00 58.87 58.26 1wey n SER 29 Cb 0.28 -0.45 -0.06 0.00 -0.75 0.00 0.00 64.21 63.23 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 -0.10 0.15 2.46 3.38 -1.64 -1.00 115.31 118.57 1wey h LEU 30 Ca 0.68 0.02 -0.25 0.00 0.09 0.00 0.00 57.88 58.42 1wey h LEU 30 Cb 2.41 0.05 0.01 0.00 0.09 0.00 0.00 40.66 43.23 1wey h LEU 30 CO -0.21 -0.04 -1.20 -0.26 0.09 0.00 0.00 178.44 176.82 1wey h PHE 31 N -0.03 0.58 -0.54 1.13 -1.00 0.17 -3.36 116.94 113.90 1wey h PHE 31 Ca 0.03 -0.43 0.11 0.00 2.81 0.00 0.00 57.97 60.49 1wey h PHE 31 Cb 0.08 -0.02 -0.10 0.00 3.61 0.00 0.00 35.95 39.51 1wey h PHE 31 CO -0.13 1.47 -0.10 -0.09 -1.61 0.00 0.00 178.31 177.84 1wey h ARG 32 N -0.24 0.02 -0.95 1.51 1.12 -0.85 -0.94 114.38 114.05 1wey h ARG 32 Ca -0.23 -0.00 0.27 0.00 -1.11 0.00 0.00 59.98 58.91 1wey h ARG 32 Cb 1.79 -0.00 -0.18 0.00 -0.01 0.00 0.00 29.97 31.57 1wey h ARG 32 CO 0.14 0.01 0.05 2.41 -3.11 0.00 0.00 179.97 179.47 1wey n THR 33 N -5.35 -0.40 0.00 0.20 -1.04 -0.38 -1.87 114.28 105.43 1wey n THR 33 Ca 0.06 2.09 0.00 0.00 -2.04 0.00 0.00 64.05 64.15 1wey n THR 33 Cb 0.29 -3.07 0.00 0.00 -1.82 0.00 0.00 70.33 65.73 1wey n THR 33 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 1wey n TYR 34 N -5.40 0.00 -4.26 -1.42 4.01 -0.37 -4.83 117.16 104.89 1wey n TYR 34 Ca 0.23 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.65 1wey n TYR 34 Cb 0.77 -0.47 -0.09 0.00 -0.31 0.00 0.00 39.34 39.25 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 -2.29 5.23 -0.07 7.72 1.11 -0.78 -5.02 116.67 122.57 1wey s ASP 35 Ca 0.00 0.03 0.12 0.00 0.18 0.00 0.00 52.55 52.88 1wey s ASP 35 Cb 0.00 -1.40 -0.23 0.00 1.07 0.00 0.00 42.92 42.36 1wey s ASP 35 CO 0.00 0.29 0.58 0.29 1.18 0.00 0.00 175.17 177.50 1wey n LYS 36 N 1.42 0.65 -0.61 8.23 5.02 -1.25 -4.00 118.16 127.61 1wey n LYS 36 Ca -0.15 0.26 -0.07 0.00 -2.02 0.00 0.00 58.31 56.34 1wey n LYS 36 Cb 0.53 -1.76 0.15 0.00 -0.02 0.00 0.00 35.03 33.93 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 -3.05 3.50 -4.66 4.39 8.00 -1.26 -4.90 116.55 118.57 1wey n ASP 37 Ca -0.20 -2.75 -0.43 0.00 0.71 0.00 0.00 54.79 52.12 1wey n ASP 37 Cb 1.06 -0.66 -0.03 0.00 -0.02 0.00 0.00 41.12 41.48 1wey n ASP 37 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1wey s THR 38 N -1.89 4.73 -0.08 -3.53 -4.23 -1.26 -4.56 115.64 104.83 1wey s THR 38 Ca 0.31 1.93 -0.11 0.00 -1.18 0.00 0.00 61.69 62.64 1wey s THR 38 Cb 0.25 -4.27 -0.05 0.00 1.34 0.00 0.00 72.50 69.78 1wey s THR 38 CO 0.07 -0.12 0.28 0.42 -0.54 0.00 0.00 174.62 174.72 1wey s THR 39 N 2.91 5.27 0.01 3.99 -4.23 0.17 -4.93 115.64 118.84 1wey s THR 39 Ca 0.43 0.53 0.06 0.00 -1.18 0.00 0.00 61.69 61.52 1wey s THR 39 Cb -0.16 -3.57 -0.03 0.00 1.34 0.00 0.00 72.50 70.09 1wey s THR 39 CO 0.08 0.57 -0.16 -0.36 -0.54 0.00 0.00 174.62 174.21 1wey s PHE 40 N -0.81 2.63 -0.23 3.99 0.40 -1.26 0.22 117.98 122.92 1wey s PHE 40 Ca 0.19 -0.21 -0.03 0.00 -0.60 0.00 0.00 56.93 56.27 1wey s PHE 40 Cb -0.14 -1.53 0.08 0.00 0.51 0.00 0.00 43.02 41.93 1wey s PHE 40 CO 0.08 0.23 0.08 -1.14 0.70 0.00 0.00 175.22 175.17 1wey s GLN 41 N -1.18 0.39 0.18 0.44 0.74 0.12 -4.98 119.66 115.38 1wey s GLN 41 Ca 0.14 -0.45 -0.14 0.00 0.05 0.00 0.00 55.36 54.96 1wey s GLN 41 Cb -0.11 -1.79 -0.07 0.00 1.10 0.00 0.00 33.01 32.14 1wey s GLN 41 CO 0.04 -0.79 0.57 0.71 -0.55 0.00 0.00 175.29 175.27 1wey s TYR 42 N 1.96 3.55 -0.36 1.67 1.51 -1.26 0.12 117.35 124.54 1wey s TYR 42 Ca 0.04 1.04 0.01 0.00 -1.01 0.00 0.00 57.07 57.15 1wey s TYR 42 Cb -0.17 -2.37 0.10 0.00 -0.11 0.00 0.00 41.96 39.42 1wey s TYR 42 CO -0.18 0.37 0.10 -0.06 -1.11 0.00 0.00 175.55 174.67 1wey s PHE 43 N -1.58 3.65 -0.12 2.71 0.40 0.30 -4.97 117.98 118.37 1wey s PHE 43 Ca 0.41 -2.70 -0.05 0.00 -0.60 0.00 0.00 56.93 53.99 1wey s PHE 43 Cb -0.14 -2.95 -0.22 0.00 0.51 0.00 0.00 43.02 40.22 1wey s PHE 43 CO 0.20 -0.95 3.15 1.17 0.70 0.00 0.00 175.22 179.48 1wey n LYS 44 N 4.41 1.84 0.00 0.44 4.81 -1.26 -2.16 118.16 126.24 1wey n LYS 44 Ca -0.00 -0.95 0.00 0.00 -0.87 0.00 0.00 58.31 56.49 1wey n LYS 44 Cb 0.42 -1.99 0.00 0.00 0.02 0.00 0.00 35.03 33.48 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 2.67 0.00 -0.62 3.14 2.88 -1.26 -4.92 113.62 115.52 1wey n SER 45 Ca 0.39 0.00 0.06 0.00 -1.33 0.00 0.00 58.87 57.99 1wey n SER 45 Cb 0.74 0.00 0.14 0.00 -0.75 0.00 0.00 64.21 64.34 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 -1.47 0.38 -3.95 0.66 3.72 -1.18 -4.80 117.46 110.83 1wey n PHE 46 Ca 0.00 -0.40 -0.28 0.00 -0.05 0.00 0.00 57.45 56.72 1wey n PHE 46 Cb 0.00 -0.02 0.00 0.00 -0.94 0.00 0.00 39.48 38.52 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 0.57 -4.24 -4.51 -1.08 4.76 -0.92 -4.97 118.16 107.78 1wey n LYS 47 Ca 0.11 0.50 -0.24 0.00 -2.87 0.00 0.00 58.31 55.80 1wey n LYS 47 Cb 0.40 -5.05 -0.11 0.00 -1.84 0.00 0.00 35.03 28.43 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 -6.54 1.75 -0.23 1.97 0.52 -1.23 -4.18 118.95 111.01 1wey s ARG 48 Ca 0.35 -1.93 -0.03 0.00 -0.52 0.00 0.00 55.73 53.59 1wey s ARG 48 Cb -0.18 -1.38 0.12 0.00 0.52 0.00 0.00 34.95 34.02 1wey s ARG 48 CO 0.86 0.01 0.31 0.08 0.02 0.00 0.00 175.30 176.58 1wey s VAL 49 N -2.87 -0.48 -0.26 3.52 1.01 -0.85 -0.54 120.40 119.93 1wey s VAL 49 Ca 0.33 -0.09 -0.19 0.00 0.00 0.00 0.00 61.98 62.03 1wey s VAL 49 Cb 0.06 -0.75 -0.02 0.00 0.00 0.00 0.00 36.38 35.66 1wey s VAL 49 CO 0.15 -0.16 0.57 -0.60 0.00 0.00 0.00 175.10 175.07 1wey s ARG 50 N 2.45 4.09 -0.29 2.72 3.52 0.12 -1.16 118.95 130.39 1wey s ARG 50 Ca 0.10 0.43 -0.04 0.00 -0.13 0.00 0.00 55.73 56.09 1wey s ARG 50 Cb -0.16 -3.65 0.03 0.00 -1.56 0.00 0.00 34.95 29.61 1wey s ARG 50 CO -0.14 -0.39 0.03 0.42 -0.81 0.00 0.00 175.30 174.41 1wey s ILE 51 N 2.41 3.47 -0.11 4.11 1.09 0.75 0.14 121.20 133.06 1wey s ILE 51 Ca 0.24 -0.97 -0.14 0.00 -1.10 0.00 0.00 60.65 58.67 1wey s ILE 51 Cb -0.16 -2.85 -0.05 0.00 -1.06 0.00 0.00 42.46 38.35 1wey s ILE 51 CO 0.09 0.04 0.34 0.20 -0.10 0.00 0.00 174.94 175.50 1wey s ASN 52 N 1.39 6.56 0.44 3.58 -0.87 0.13 -0.83 114.94 125.34 1wey s ASN 52 Ca -0.00 0.66 0.07 0.00 -1.57 0.00 0.00 52.86 52.02 1wey s ASN 52 Cb -0.18 -2.21 -0.02 0.00 -0.02 0.00 0.00 41.25 38.83 1wey s ASN 52 CO -0.00 0.16 0.31 -0.36 -2.57 0.00 0.00 177.10 174.64 1wey s PHE 53 N 0.03 2.44 -2.39 2.20 0.40 -1.26 -0.66 117.98 118.74 1wey s PHE 53 Ca 0.20 -0.60 0.27 0.00 -0.60 0.00 0.00 56.93 56.19 1wey s PHE 53 Cb -0.14 -2.04 0.83 0.00 0.51 0.00 0.00 43.02 42.18 1wey s PHE 53 CO 0.07 -0.08 1.62 0.45 0.70 0.00 0.00 175.22 177.97 1wey n SER 54 N -1.48 1.62 -3.58 1.36 2.88 -1.26 -4.82 113.62 108.34 1wey n SER 54 Ca 0.01 -1.44 -0.15 0.00 -1.33 0.00 0.00 58.87 55.96 1wey n SER 54 Cb 0.63 0.05 -0.06 0.00 -0.75 0.00 0.00 64.21 64.08 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 -2.12 -0.62 0.00 -3.46 2.20 -1.26 -5.02 114.94 104.66 1wey s ASN 55 Ca 0.33 0.92 0.16 0.00 -0.94 0.00 0.00 52.86 53.32 1wey s ASN 55 Cb 0.20 0.83 0.92 0.00 -2.00 0.00 0.00 41.25 41.21 1wey s ASN 55 CO 0.38 -0.40 1.36 -0.81 -2.94 0.00 0.00 177.10 174.69 1wey n PRO 56 N 1.60 0.46 -0.04 3.55 -0.04 -1.26 -3.32 135.00 135.95 1wey n PRO 56 Ca -0.15 0.02 -0.03 0.00 -0.04 0.00 0.00 63.50 63.29 1wey n PRO 56 Cb 0.56 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.50 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 -0.03 -0.76 1.53 3.38 -1.95 -3.33 115.31 114.15 1wey h LEU 57 Ca 0.00 -0.16 0.07 0.00 0.09 0.00 0.00 57.88 57.87 1wey h LEU 57 Cb 0.01 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.71 1wey h LEU 57 CO 0.00 0.55 0.44 -1.28 0.09 0.00 0.00 178.44 178.24 1wey h SER 58 N -1.00 0.67 -1.18 -0.43 0.87 -1.97 -1.33 113.55 109.17 1wey h SER 58 Ca -0.00 0.03 0.34 0.00 -1.23 0.00 0.00 61.79 60.93 1wey h SER 58 Cb 0.19 -0.10 -0.10 0.00 -0.44 0.00 0.00 62.40 61.95 1wey h SER 58 CO 0.01 0.42 0.78 0.00 -0.53 0.00 0.00 176.83 177.50 1wey h ALA 59 N 1.39 2.59 0.20 6.23 0.00 -1.71 0.22 119.26 128.19 1wey h ALA 59 Ca 0.34 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.30 1wey h ALA 59 Cb 0.22 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1wey h ALA 59 CO -0.19 -1.06 -0.10 0.00 0.00 0.00 0.00 179.25 177.90 1wey h ALA 60 N 1.56 -0.42 -1.02 0.00 0.00 -1.35 -3.24 119.26 114.80 1wey h ALA 60 Ca 0.67 -0.06 0.25 0.00 0.00 0.00 0.00 54.91 55.77 1wey h ALA 60 Cb 2.04 0.11 -0.11 0.00 0.00 0.00 0.00 17.79 19.82 1wey h ALA 60 CO -0.27 -0.40 0.63 -0.44 0.00 0.00 0.00 179.25 178.76 1wey h ASP 61 N -0.65 0.59 -0.95 0.00 3.32 -1.29 0.25 116.42 117.69 1wey h ASP 61 Ca -0.03 0.11 0.15 0.00 0.02 0.00 0.00 57.03 57.28 1wey h ASP 61 Cb 0.21 0.02 -0.08 0.00 0.22 0.00 0.00 39.33 39.70 1wey h ASP 61 CO 0.05 0.11 0.60 0.00 -1.72 0.00 0.00 179.24 178.28 1wey h ALA 62 N 1.68 1.72 0.56 3.45 0.00 -0.68 0.51 119.26 126.51 1wey h ALA 62 Ca 0.62 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.53 1wey h ALA 62 Cb 1.31 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.96 1wey h ALA 62 CO -0.40 0.01 -0.27 -0.09 0.00 0.00 0.00 179.25 178.50 1wey h ARG 63 N 0.79 -0.73 -0.83 0.00 2.43 -0.52 -0.84 114.38 114.69 1wey h ARG 63 Ca 0.49 0.05 0.16 0.00 -0.81 0.00 0.00 59.98 59.86 1wey h ARG 63 Cb 0.70 0.17 -0.10 0.00 -0.42 0.00 0.00 29.97 30.31 1wey h ARG 63 CO -0.25 -0.46 0.39 1.37 -1.51 0.00 0.00 179.97 179.51 1wey h LEU 64 N -1.16 0.43 -1.20 3.80 8.10 -1.32 0.44 115.31 124.41 1wey h LEU 64 Ca -0.08 0.11 -0.01 0.00 0.11 0.00 0.00 57.88 58.01 1wey h LEU 64 Cb 0.61 0.05 -0.00 0.00 -0.44 0.00 0.00 40.66 40.88 1wey h LEU 64 CO 0.13 0.16 -0.05 0.03 -4.11 0.00 0.00 178.44 174.59 1wey h ARG 65 N 0.54 0.00 0.00 0.17 3.08 -0.93 -3.45 114.38 113.79 1wey h ARG 65 Ca 0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.51 1wey h ARG 65 Cb 0.71 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.76 1wey h ARG 65 CO -0.40 0.05 0.00 1.28 -1.07 0.00 0.00 179.97 179.83 1wey n LEU 66 N -3.16 0.00 0.00 3.04 4.77 0.16 -4.95 117.00 116.86 1wey n LEU 66 Ca 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.99 1wey n LEU 66 Cb 0.36 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 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 -0.48 -1.77 -0.00 -1.21 -3.92 115.22 107.84 1wey n HIS 67 Ca 0.00 0.00 0.37 0.00 0.46 0.00 0.00 57.72 58.55 1wey n HIS 67 Cb 0.00 0.00 0.58 0.00 -0.12 0.00 0.00 29.99 30.45 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 4.53 -0.01 -1.10 1.57 5.02 -0.74 -3.54 118.16 123.89 1wey n LYS 68 Ca 0.00 0.84 -0.43 0.00 -2.02 0.00 0.00 58.31 56.71 1wey n LYS 68 Cb 0.00 -1.86 -0.06 0.00 -0.02 0.00 0.00 35.03 33.09 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 -1.76 -0.18 -2.24 -1.25 -4.14 114.28 101.06 1wey n THR 69 Ca 0.32 0.00 -0.31 0.00 -2.27 0.00 0.00 64.05 61.79 1wey n THR 69 Cb 1.41 -0.23 -0.04 0.00 -2.10 0.00 0.00 70.33 69.37 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 1.35 2.20 -0.43 -0.78 2.02 -1.26 -3.80 118.70 118.00 1wey s GLU 70 Ca 0.66 0.80 -0.25 0.00 0.02 0.00 0.00 54.97 56.20 1wey s GLU 70 Cb -0.94 -4.63 0.02 0.00 0.10 0.00 0.00 34.13 28.69 1wey s GLU 70 CO 0.49 -3.37 0.87 0.12 0.02 0.00 0.00 175.26 173.39 1wey s PHE 71 N 11.59 2.99 -1.66 1.61 5.36 0.30 -3.90 117.98 134.26 1wey s PHE 71 Ca 0.85 0.41 0.00 0.00 -0.96 0.00 0.00 56.93 57.23 1wey s PHE 71 Cb -0.14 -3.77 0.00 0.00 -0.34 0.00 0.00 43.02 38.78 1wey s PHE 71 CO 0.18 -0.98 0.00 1.28 -1.46 0.00 0.00 175.22 174.24 1wey n LEU 72 N 6.89 -1.52 0.00 6.12 4.77 -1.26 -0.28 117.00 131.72 1wey n LEU 72 Ca 0.05 0.21 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 1wey n LEU 72 Cb 0.48 -2.61 0.00 0.00 -2.33 0.00 0.00 43.42 38.97 1wey n LEU 72 CO 0.60 -0.47 0.00 0.61 -1.33 0.00 0.00 177.39 176.80 1wey n GLY 73 N -0.71 1.92 3.62 -0.72 0.00 -1.25 -5.05 105.19 103.00 1wey n GLY 73 Ca -0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.89 3.18 -0.02 1.61 -0.14 0.62 -5.00 119.74 119.09 1wey s LYS 74 Ca 0.00 -0.45 -0.28 0.00 -1.36 0.00 0.00 55.97 53.87 1wey s LYS 74 Cb 0.00 -2.82 -0.03 0.00 -1.68 0.00 0.00 37.83 33.30 1wey s LYS 74 CO 0.00 0.56 0.92 -2.00 -0.76 0.00 0.00 175.35 174.07 1wey s GLU 75 N -0.49 4.52 -0.04 1.68 2.12 -1.26 0.11 118.70 125.34 1wey s GLU 75 Ca 0.08 1.29 0.03 0.00 0.36 0.00 0.00 54.97 56.74 1wey s GLU 75 Cb -0.12 -3.46 -0.03 0.00 0.26 0.00 0.00 34.13 30.78 1wey s GLU 75 CO 0.02 -0.05 -0.11 1.41 -0.54 0.00 0.00 175.26 175.99 1wey s MET 76 N 1.05 2.54 0.33 4.30 -2.45 -1.23 -4.50 119.30 119.34 1wey s MET 76 Ca 0.48 -0.69 0.07 0.00 -1.25 0.00 0.00 55.69 54.31 1wey s MET 76 Cb -0.20 -2.44 -0.02 0.00 1.25 0.00 0.00 34.83 33.42 1wey s MET 76 CO 0.25 0.62 0.34 0.15 1.05 0.00 0.00 175.02 177.44 1wey s LYS 77 N -0.93 2.85 -0.13 4.11 1.02 -0.38 -1.80 119.74 124.49 1wey s LYS 77 Ca 0.13 -1.20 -0.06 0.00 0.02 0.00 0.00 55.97 54.86 1wey s LYS 77 Cb -0.11 -2.58 0.06 0.00 -0.52 0.00 0.00 37.83 34.68 1wey s LYS 77 CO 0.02 0.10 0.30 -0.51 -0.92 0.00 0.00 175.35 174.34 1wey s LEU 78 N -4.04 0.03 -0.08 3.17 1.43 -1.26 -0.05 118.68 117.88 1wey s LEU 78 Ca 0.42 0.67 0.04 0.00 -1.03 0.00 0.00 54.13 54.22 1wey s LEU 78 Cb -0.07 0.92 0.00 0.00 0.03 0.00 0.00 46.19 47.07 1wey s LEU 78 CO 0.28 -0.20 -0.21 -0.31 0.23 0.00 0.00 176.35 176.14 1wey s TYR 79 N 1.69 2.25 -0.10 0.29 2.02 0.92 -4.94 117.35 119.48 1wey s TYR 79 Ca -0.06 -0.85 -0.30 0.00 -0.37 0.00 0.00 57.07 55.49 1wey s TYR 79 Cb -0.10 -1.52 -0.08 0.00 -0.40 0.00 0.00 41.96 39.86 1wey s TYR 79 CO -0.10 -0.34 2.08 1.19 -1.57 0.00 0.00 175.55 176.81 1wey n PHE 80 N 3.46 2.22 -1.64 2.71 3.72 -1.26 -0.37 117.46 126.30 1wey n PHE 80 Ca -0.19 -0.21 -0.41 0.00 -0.05 0.00 0.00 57.45 56.59 1wey n PHE 80 Cb 0.53 -2.75 0.02 0.00 -0.94 0.00 0.00 39.48 36.34 1wey n PHE 80 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1wey n ALA 81 N 9.34 0.56 -3.15 4.37 0.00 -1.19 -3.87 120.51 126.56 1wey n ALA 81 Ca 0.25 0.21 -0.10 0.00 0.00 0.00 0.00 53.44 53.81 1wey n ALA 81 Cb 0.41 -2.15 0.01 0.00 0.00 0.00 0.00 19.45 17.72 1wey n ALA 81 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1wey n GLN 82 N -0.08 -1.39 -3.31 0.00 7.27 -1.26 -4.89 117.38 113.73 1wey n GLN 82 Ca 0.09 1.39 -0.09 0.00 0.07 0.00 0.00 57.00 58.46 1wey n GLN 82 Cb 0.40 -2.37 -0.06 0.00 2.41 0.00 0.00 30.24 30.62 1wey n GLN 82 CO 0.00 0.00 0.00 0.95 0.07 0.00 0.00 177.06 178.08 1wey s THR 83 N -1.34 -0.64 -0.28 1.69 -4.23 -1.25 -5.02 115.64 104.56 1wey s THR 83 Ca 0.11 -0.27 -0.04 0.00 -1.18 0.00 0.00 61.69 60.31 1wey s THR 83 Cb -0.01 -0.97 0.00 0.00 1.34 0.00 0.00 72.50 72.86 1wey s THR 83 CO 0.40 -0.26 0.11 0.18 -0.54 0.00 0.00 174.62 174.51 1wey n LEU 84 N 5.36 -7.19 0.00 4.79 4.77 -1.26 -5.00 117.00 118.47 1wey n LEU 84 Ca 0.00 1.11 0.00 0.00 -0.03 0.00 0.00 56.01 57.09 1wey n LEU 84 Cb 0.49 -3.04 0.00 0.00 -2.33 0.00 0.00 43.42 38.54 1wey n LEU 84 CO -0.01 -2.74 0.00 1.57 -1.33 0.00 0.00 177.39 174.88 1wey n HIS 85 N 0.62 -0.70 -2.89 -1.77 -0.00 -1.26 -5.04 115.22 104.18 1wey n HIS 85 Ca 0.01 0.00 -0.43 0.00 0.46 0.00 0.00 57.72 57.76 1wey n HIS 85 Cb 0.17 0.42 -0.04 0.00 -0.12 0.00 0.00 29.99 30.42 1wey n HIS 85 CO 0.00 0.00 0.00 0.42 0.46 0.00 0.00 176.34 177.22 1wey s ILE 86 N -1.84 4.40 0.00 3.57 1.01 -1.26 -4.66 121.20 122.43 1wey s ILE 86 Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 60.65 60.18 1wey s ILE 86 Cb 0.00 -4.66 0.00 0.00 0.01 0.00 0.00 42.46 37.81 1wey s ILE 86 CO 0.00 -1.41 0.00 0.61 0.00 0.00 0.00 174.94 174.14 1wey n GLY 87 N 5.33 -1.33 1.35 6.18 0.00 -1.26 -5.08 105.19 110.37 1wey n GLY 87 Ca -0.04 0.51 0.00 0.00 0.00 0.00 0.00 46.02 46.49 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 0.39 -3.27 1.61 2.88 -1.26 -5.11 113.62 108.87 1wey n SER 88 Ca 0.00 0.15 0.03 0.00 -1.33 0.00 0.00 58.87 57.72 1wey n SER 88 Cb 0.00 -0.05 -0.04 0.00 -0.75 0.00 0.00 64.21 63.37 1wey n SER 88 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wey s SER 89 N -5.38 -0.35 -0.07 -3.46 0.15 -1.26 -5.16 113.70 98.16 1wey s SER 89 Ca 0.00 0.43 0.03 0.00 0.70 0.00 0.00 55.95 57.10 1wey s SER 89 Cb 0.00 1.38 0.01 0.00 -1.71 0.00 0.00 66.02 65.70 1wey s SER 89 CO 0.00 -0.07 -0.14 -1.38 1.20 0.00 0.00 173.24 172.85 1wey s HIS 90 N 2.40 1.63 0.00 3.44 -0.00 -1.26 -4.94 115.29 116.55 1wey s HIS 90 Ca -0.01 -0.61 0.00 0.00 -0.00 0.00 0.00 55.06 54.44 1wey s HIS 90 Cb -0.05 -1.16 0.00 0.00 -0.00 0.00 0.00 32.58 31.37 1wey s HIS 90 CO -0.16 -0.29 0.00 -0.11 -0.00 0.00 0.00 174.74 174.18 1wey n LEU 91 N 3.74 0.00 -2.87 5.38 0.00 -1.26 -5.08 117.00 116.91 1wey n LEU 91 Ca -0.22 0.00 0.01 0.00 0.00 0.00 0.00 56.01 55.79 1wey n LEU 91 Cb 0.52 0.35 0.01 0.00 0.00 0.00 0.00 43.42 44.30 1wey n LEU 91 CO 0.26 -0.35 0.35 0.00 0.00 0.00 0.00 177.39 177.65 1wey s ALA 92 N -1.77 -3.78 1.01 1.96 0.00 -1.26 -5.17 121.76 112.75 1wey s ALA 92 Ca 0.00 0.81 -0.12 0.00 0.00 0.00 0.00 51.96 52.64 1wey s ALA 92 Cb 0.00 -2.92 0.20 0.00 0.00 0.00 0.00 23.12 20.39 1wey s ALA 92 CO 0.00 -2.41 1.09 -1.25 0.00 0.00 0.00 175.76 173.19 1wey s PRO 93 N 1.73 0.31 -0.02 0.00 0.04 -1.26 -5.00 135.00 130.80 1wey s PRO 93 Ca 0.17 0.49 -0.25 0.00 0.04 0.00 0.00 61.00 61.44 1wey s PRO 93 Cb 0.02 -1.73 -0.20 0.00 0.04 0.00 0.00 34.50 32.64 1wey s PRO 93 CO -0.12 -2.80 1.23 -1.00 0.04 0.00 0.00 177.00 174.35 1wey h PRO 94 N -1.94 -0.05 0.00 0.56 0.13 -2.02 -3.48 132.00 125.20 1wey h PRO 94 Ca -0.55 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.58 1wey h PRO 94 Cb 1.33 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.47 1wey h PRO 94 CO 0.58 0.43 0.00 0.27 -0.23 0.00 0.00 178.00 179.04 1wey n ASN 95 N -4.88 0.00 -0.10 1.44 0.23 -1.26 -5.05 115.26 105.64 1wey n ASN 95 Ca -0.08 0.00 -0.13 0.00 -0.53 0.00 0.00 54.58 53.83 1wey n ASN 95 Cb 0.25 0.00 -0.04 0.00 -2.08 0.00 0.00 39.78 37.92 1wey n ASN 95 CO 0.00 0.00 0.00 1.55 -0.93 0.00 0.00 177.26 177.88 1wey h PRO 96 N 0.00 0.78 -6.36 -0.53 0.13 -2.05 -3.45 132.00 120.53 1wey h PRO 96 Ca 0.00 -0.41 -0.65 0.00 -0.87 0.00 0.00 66.00 64.07 1wey h PRO 96 Cb 0.00 0.01 0.07 0.00 0.13 0.00 0.00 31.00 31.21 1wey h PRO 96 CO 0.00 1.04 0.40 -0.25 -0.23 0.00 0.00 178.00 178.96 1wey n ASP 97 N -4.20 1.71 -3.52 1.44 9.92 -1.26 -4.97 116.55 115.68 1wey n ASP 97 Ca -0.03 1.13 -0.15 0.00 -0.53 0.00 0.00 54.79 55.21 1wey n ASP 97 Cb 0.50 -1.25 -0.05 0.00 -0.64 0.00 0.00 41.12 39.68 1wey n ASP 97 CO 0.00 0.00 0.00 -0.75 0.13 0.00 0.00 177.20 176.58 1wey s LYS 98 N -0.04 1.09 -0.30 -1.24 2.20 -1.26 -5.17 119.74 115.02 1wey s LYS 98 Ca 0.76 -0.06 -0.20 0.00 -0.36 0.00 0.00 55.97 56.11 1wey s LYS 98 Cb -0.85 0.51 0.19 0.00 -1.51 0.00 0.00 37.83 36.17 1wey s LYS 98 CO 0.49 -0.39 1.30 0.45 -0.36 0.00 0.00 175.35 176.84 1wey s SER 99 N -1.76 -0.12 0.00 1.43 0.15 -1.26 -5.18 113.70 106.96 1wey s SER 99 Ca -0.07 0.21 0.00 0.00 0.70 0.00 0.00 55.95 56.79 1wey s SER 99 Cb -0.01 0.66 0.00 0.00 -1.71 0.00 0.00 66.02 64.96 1wey s SER 99 CO 0.01 -0.03 0.00 0.61 1.20 0.00 0.00 173.24 175.03 1wey n GLY 100 N 2.47 0.85 1.75 9.45 0.00 -1.26 -5.12 105.19 113.32 1wey n GLY 100 Ca -0.14 -2.00 -0.15 0.00 0.00 0.00 0.00 46.02 43.73 1wey n GLY 100 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wey n PRO 101 N -0.21 -2.08 -2.63 1.61 -0.04 -1.26 -4.93 135.00 125.46 1wey n PRO 101 Ca 0.00 -0.87 -0.42 0.00 -0.04 0.00 0.00 63.50 62.17 1wey n PRO 101 Cb 0.00 -0.82 -0.03 0.00 -0.04 0.00 0.00 33.50 32.61 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 -2.98 6.27 0.00 3.54 1.04 -1.26 -4.80 113.70 115.51 1wey s SER 102 Ca 0.35 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.45 1wey s SER 102 Cb -0.03 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.56 1wey s SER 102 CO 0.27 -1.61 0.00 -1.20 0.98 0.00 0.00 173.24 171.68 1wey n SER 103 N 8.68 0.00 0.00 7.02 7.64 -1.26 -5.23 113.62 130.47 1wey n SER 103 Ca 0.04 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.92 1wey n SER 103 Cb 0.48 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.68 1wey n SER 103 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64