#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 6.07 -0.06 1.61 0.15 -1.26 -5.13 113.70 115.09 1wey s SER 2 Ca 0.00 -0.10 -0.03 0.00 0.70 0.00 0.00 55.95 56.52 1wey s SER 2 Cb 0.00 -1.48 0.03 0.00 -1.71 0.00 0.00 66.02 62.86 1wey s SER 2 CO 0.00 -0.27 0.15 -0.94 1.20 0.00 0.00 173.24 173.38 1wey s SER 3 N -4.08 -0.12 -0.19 5.45 1.04 -1.26 -5.14 113.70 109.39 1wey s SER 3 Ca 0.40 0.30 -0.06 0.00 0.48 0.00 0.00 55.95 57.07 1wey s SER 3 Cb -0.09 0.22 -0.03 0.00 0.10 0.00 0.00 66.02 66.22 1wey s SER 3 CO 0.30 -0.12 0.02 -0.83 0.98 0.00 0.00 173.24 173.59 1wey s GLY 4 N 0.86 1.79 0.00 7.32 0.00 -1.26 -4.91 107.32 111.12 1wey s GLY 4 Ca -0.07 -0.89 0.00 0.00 0.00 0.00 0.00 44.72 43.76 1wey s GLY 4 CO -0.04 0.15 0.00 1.44 0.00 0.00 0.00 173.10 174.65 1wey n SER 5 N 3.95 0.00 -3.26 1.64 7.64 -1.26 -4.97 113.62 117.36 1wey n SER 5 Ca -0.17 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.46 1wey n SER 5 Cb 0.52 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.65 1wey n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wey n SER 6 N -2.50 2.80 -4.82 6.43 7.64 -1.26 -4.83 113.62 117.09 1wey n SER 6 Ca 0.00 -3.28 -0.22 0.00 1.01 0.00 0.00 58.87 56.38 1wey n SER 6 Cb 0.01 -0.64 -0.05 0.00 -1.01 0.00 0.00 64.21 62.53 1wey n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wey s GLY 7 N -2.35 2.19 -0.18 0.23 0.00 -1.26 -0.25 107.32 105.70 1wey s GLY 7 Ca 0.40 -1.96 -0.08 0.00 0.00 0.00 0.00 44.72 43.09 1wey s GLY 7 CO -0.06 -1.78 0.40 1.08 0.00 0.00 0.00 173.10 172.74 1wey s LEU 8 N -4.03 -0.34 -0.66 0.66 1.43 -0.80 -2.52 118.68 112.42 1wey s LEU 8 Ca 0.45 0.90 -0.17 0.00 -1.03 0.00 0.00 54.13 54.28 1wey s LEU 8 Cb -0.01 1.28 0.14 0.00 0.03 0.00 0.00 46.19 47.63 1wey s LEU 8 CO 0.26 -0.21 0.69 -0.63 0.23 0.00 0.00 176.35 176.68 1wey s ILE 9 N 2.01 5.13 -0.10 -0.59 -1.09 0.92 -0.26 121.20 127.21 1wey s ILE 9 Ca -0.05 -1.56 -0.19 0.00 -2.23 0.00 0.00 60.65 56.62 1wey s ILE 9 Cb -0.10 -4.46 -0.04 0.00 -1.58 0.00 0.00 42.46 36.27 1wey s ILE 9 CO -0.12 -1.05 0.53 0.00 -1.23 0.00 0.00 174.94 173.06 1wey s ALA 10 N 1.74 3.45 -0.44 9.38 0.00 0.75 -0.89 121.76 135.75 1wey s ALA 10 Ca 0.12 -0.11 -0.11 0.00 0.00 0.00 0.00 51.96 51.86 1wey s ALA 10 Cb -0.21 -2.71 0.08 0.00 0.00 0.00 0.00 23.12 20.28 1wey s ALA 10 CO 0.00 0.00 0.30 0.00 0.00 0.00 0.00 175.76 176.07 1wey s VAL 12 N 1.48 4.94 -0.70 0.00 1.01 -1.25 -1.29 120.40 124.58 1wey s VAL 12 Ca 0.03 0.94 0.22 0.00 0.00 0.00 0.00 61.98 63.18 1wey s VAL 12 Cb -0.24 -3.77 -0.20 0.00 0.00 0.00 0.00 36.38 32.17 1wey s VAL 12 CO 0.03 0.55 0.89 0.00 0.00 0.00 0.00 175.10 176.57 1wey n ALA 13 N 1.73 3.93 -2.69 5.51 0.00 -1.26 -4.83 120.51 122.90 1wey n ALA 13 Ca -0.12 -0.51 -0.43 0.00 0.00 0.00 0.00 53.44 52.37 1wey n ALA 13 Cb 0.52 -0.85 -0.04 0.00 0.00 0.00 0.00 19.45 19.08 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 -3.55 6.31 0.05 0.00 3.84 -1.26 -4.88 114.94 115.45 1wey s ASN 14 Ca 0.04 -0.48 0.08 0.00 0.21 0.00 0.00 52.86 52.71 1wey s ASN 14 Cb 0.15 -2.43 0.37 0.00 -0.55 0.00 0.00 41.25 38.80 1wey s ASN 14 CO 0.85 -1.25 1.25 -0.90 -2.79 0.00 0.00 177.10 174.27 1wey n ASP 15 N 7.44 0.10 0.17 -4.21 5.68 -1.26 -1.23 116.55 123.24 1wey n ASP 15 Ca 0.00 0.54 0.13 0.00 -0.50 0.00 0.00 54.79 54.96 1wey n ASP 15 Cb 0.47 -0.55 0.39 0.00 -1.14 0.00 0.00 41.12 40.29 1wey n ASP 15 CO 0.00 0.00 0.00 0.44 -1.33 0.00 0.00 177.20 176.31 1wey h ASP 16 N 0.00 0.00 1.20 -1.12 3.32 -2.00 -3.01 116.42 114.82 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 0.10 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.65 1wey h ASP 16 CO 0.00 0.00 0.00 0.58 -1.72 0.00 0.00 179.24 178.10 1wey h VAL 17 N 0.00 0.00 -0.76 -1.35 2.07 -1.50 -3.23 116.25 111.47 1wey h VAL 17 Ca 0.00 -0.46 -0.44 0.00 0.82 0.00 0.00 66.70 66.62 1wey h VAL 17 Cb 0.72 1.36 -0.18 0.00 -1.52 0.00 0.00 31.29 31.68 1wey h VAL 17 CO 0.00 0.00 0.51 0.49 0.02 0.00 0.00 177.57 178.59 1wey n PHE 18 N -2.49 1.88 -4.11 1.57 3.01 -1.14 -4.07 117.46 112.12 1wey n PHE 18 Ca 0.03 -2.15 -0.08 0.00 1.01 0.00 0.00 57.45 56.27 1wey n PHE 18 Cb 0.35 -1.15 -0.10 0.00 -0.01 0.00 0.00 39.48 38.57 1wey n PHE 18 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 1wey s SER 19 N -0.15 0.55 0.00 4.37 0.01 -1.22 -5.04 113.70 112.22 1wey s SER 19 Ca 0.44 -1.03 0.26 0.00 1.31 0.00 0.00 55.95 56.94 1wey s SER 19 Cb 0.33 0.20 0.73 0.00 0.21 0.00 0.00 66.02 67.49 1wey s SER 19 CO -0.08 -0.60 1.55 -0.62 0.41 0.00 0.00 173.24 173.91 1wey n GLU 20 N 0.07 0.44 0.00 12.44 1.02 -1.26 -3.99 120.64 129.36 1wey n GLU 20 Ca -0.13 -0.24 0.00 0.00 -0.02 0.00 0.00 57.16 56.77 1wey n GLU 20 Cb 0.61 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.54 1wey n GLU 20 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 1wey n SER 21 N -1.07 0.00 0.00 1.62 3.41 -1.26 -4.86 113.62 111.46 1wey n SER 21 Ca 0.09 0.85 0.00 0.00 -0.26 0.00 0.00 58.87 59.55 1wey n SER 21 Cb 0.33 -0.35 0.00 0.00 -0.26 0.00 0.00 64.21 63.94 1wey n SER 21 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1wey n GLU 22 N -2.27 0.00 -0.32 4.33 4.71 -1.26 -4.97 120.64 120.86 1wey n GLU 22 Ca 0.00 0.00 0.23 0.00 -0.01 0.00 0.00 57.16 57.38 1wey n GLU 22 Cb 0.00 0.00 0.44 0.00 -1.01 0.00 0.00 31.44 30.87 1wey n GLU 22 CO 0.00 0.00 0.00 1.15 0.09 0.00 0.00 177.13 178.37 1wey h THR 23 N 0.00 0.18 -0.56 2.62 2.02 -1.84 0.50 112.91 115.82 1wey h THR 23 Ca 0.00 -0.06 0.08 0.00 0.77 0.00 0.00 66.41 67.20 1wey h THR 23 Cb 0.00 -0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 66.35 1wey h THR 23 CO 0.00 0.03 0.21 -0.09 0.37 0.00 0.00 175.52 176.04 1wey h ARG 24 N 0.16 0.39 -0.84 6.66 2.43 -1.71 -0.82 114.38 120.66 1wey h ARG 24 Ca 0.71 -0.02 0.12 0.00 -0.81 0.00 0.00 59.98 59.98 1wey h ARG 24 Cb 1.66 -0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 31.06 1wey h ARG 24 CO -0.71 0.26 0.55 0.00 -1.51 0.00 0.00 179.97 178.55 1wey h ALA 25 N 1.38 1.81 0.00 2.80 0.00 -0.31 0.12 119.26 125.06 1wey h ALA 25 Ca 0.28 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.15 1wey h ALA 25 Cb 0.31 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1wey h ALA 25 CO -0.27 -0.01 -0.20 0.87 0.00 0.00 0.00 179.25 179.64 1wey h LYS 26 N 0.70 0.00 0.21 0.00 1.57 -1.00 0.76 116.57 118.81 1wey h LYS 26 Ca 0.40 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.86 1wey h LYS 26 Cb 0.59 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.92 1wey h LYS 26 CO -0.17 0.20 -1.51 0.35 -0.57 0.00 0.00 179.45 177.75 1wey h PHE 27 N 0.00 0.80 0.54 -1.35 3.04 -0.63 -3.32 116.94 116.02 1wey h PHE 27 Ca -0.00 -0.58 -0.03 0.00 3.98 0.00 0.00 57.97 61.34 1wey h PHE 27 Cb 0.37 -0.03 0.01 0.00 2.56 0.00 0.00 35.95 38.85 1wey h PHE 27 CO 0.00 1.58 -0.26 0.93 -2.02 0.00 0.00 178.31 178.54 1wey h GLU 28 N 0.03 -0.70 -0.90 1.11 5.08 -0.90 -3.19 114.58 115.11 1wey h GLU 28 Ca -0.28 0.05 0.38 0.00 -1.00 0.00 0.00 59.36 58.50 1wey h GLU 28 Cb 2.05 0.16 -0.16 0.00 0.50 0.00 0.00 28.75 31.30 1wey h GLU 28 CO 0.21 -0.45 0.49 0.45 -1.00 0.00 0.00 179.01 178.71 1wey n SER 29 N -5.26 0.31 -0.20 1.42 2.88 0.24 0.12 113.62 113.13 1wey n SER 29 Ca -0.09 1.48 0.01 0.00 -1.33 0.00 0.00 58.87 58.93 1wey n SER 29 Cb 0.30 -0.72 0.11 0.00 -0.75 0.00 0.00 64.21 63.14 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 -0.15 0.00 2.46 3.38 -1.65 0.21 115.31 119.57 1wey h LEU 30 Ca 0.76 0.13 -0.07 0.00 0.09 0.00 0.00 57.88 58.80 1wey h LEU 30 Cb 2.03 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 42.98 1wey h LEU 30 CO -0.68 -0.06 -0.41 -0.26 0.09 0.00 0.00 178.44 177.11 1wey h PHE 31 N 0.18 0.00 -0.84 1.13 -1.00 0.81 -3.37 116.94 113.85 1wey h PHE 31 Ca 0.32 0.00 0.21 0.00 2.81 0.00 0.00 57.97 61.31 1wey h PHE 31 Cb 0.51 0.00 -0.14 0.00 3.61 0.00 0.00 35.95 39.92 1wey h PHE 31 CO -0.31 0.91 0.09 -0.09 -1.61 0.00 0.00 178.31 177.30 1wey h ARG 32 N -1.00 0.13 -1.63 1.51 1.12 -0.87 0.29 114.38 113.92 1wey h ARG 32 Ca -0.10 -0.01 0.51 0.00 -1.11 0.00 0.00 59.98 59.27 1wey h ARG 32 Cb 0.90 -0.03 -0.10 0.00 -0.01 0.00 0.00 29.97 30.73 1wey h ARG 32 CO -0.06 0.08 1.13 -2.37 -3.11 0.00 0.00 179.97 175.64 1wey n THR 33 N -5.32 -0.11 -0.00 0.20 5.66 0.74 -1.86 114.28 113.58 1wey n THR 33 Ca 0.18 1.56 -0.00 0.00 -3.05 0.00 0.00 64.05 62.74 1wey n THR 33 Cb 0.59 -2.58 -0.00 0.00 -1.55 0.00 0.00 70.33 66.79 1wey n THR 33 CO 0.00 0.00 0.00 1.88 -3.05 0.00 0.00 175.07 173.90 1wey h TYR 34 N 0.00 0.00 -3.17 1.09 0.05 -0.64 -3.48 116.97 110.82 1wey h TYR 34 Ca 0.87 0.00 -0.66 0.00 0.05 0.00 0.00 58.73 58.99 1wey h TYR 34 Cb 3.21 0.00 -0.11 0.00 1.01 0.00 0.00 36.73 40.83 1wey h TYR 34 CO -0.00 0.00 -0.59 0.34 -1.05 0.00 0.00 178.16 176.85 1wey s ASP 35 N -3.37 5.52 -0.00 3.88 -1.08 -0.78 -5.01 116.67 115.83 1wey s ASP 35 Ca -0.00 0.13 0.18 0.00 -0.52 0.00 0.00 52.55 52.34 1wey s ASP 35 Cb 0.00 -1.57 -0.19 0.00 -1.46 0.00 0.00 42.92 39.71 1wey s ASP 35 CO 0.00 0.30 0.62 0.29 0.52 0.00 0.00 175.17 176.91 1wey n LYS 36 N 1.43 0.64 -0.76 4.34 5.02 -1.26 -4.07 118.16 123.50 1wey n LYS 36 Ca -0.15 0.11 -0.11 0.00 -2.02 0.00 0.00 58.31 56.14 1wey n LYS 36 Cb 0.53 -1.71 0.15 0.00 -0.02 0.00 0.00 35.03 33.98 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 -2.76 3.62 -4.67 4.39 8.00 -1.26 -4.91 116.55 118.95 1wey n ASP 37 Ca -0.13 -2.96 -0.41 0.00 0.71 0.00 0.00 54.79 52.00 1wey n ASP 37 Cb 0.86 -0.70 -0.05 0.00 -0.02 0.00 0.00 41.12 41.21 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 -2.15 4.97 -0.17 -3.53 -4.23 -1.26 -4.54 115.64 104.73 1wey s THR 38 Ca 0.37 1.42 -0.09 0.00 -1.18 0.00 0.00 61.69 62.21 1wey s THR 38 Cb 0.30 -4.04 -0.05 0.00 1.34 0.00 0.00 72.50 70.06 1wey s THR 38 CO 0.08 0.10 0.14 0.42 -0.54 0.00 0.00 174.62 174.81 1wey s THR 39 N 1.81 5.45 -0.07 3.99 -4.23 0.06 -4.92 115.64 117.72 1wey s THR 39 Ca 0.34 0.20 0.01 0.00 -1.18 0.00 0.00 61.69 61.07 1wey s THR 39 Cb -0.16 -3.44 -0.03 0.00 1.34 0.00 0.00 72.50 70.20 1wey s THR 39 CO 0.13 0.51 -0.08 -0.36 -0.54 0.00 0.00 174.62 174.28 1wey s PHE 40 N -0.19 2.90 -0.26 3.99 0.40 -1.26 0.06 117.98 123.62 1wey s PHE 40 Ca 0.11 -0.02 -0.01 0.00 -0.60 0.00 0.00 56.93 56.41 1wey s PHE 40 Cb -0.11 -1.71 0.08 0.00 0.51 0.00 0.00 43.02 41.79 1wey s PHE 40 CO 0.00 0.29 0.04 -1.14 0.70 0.00 0.00 175.22 175.11 1wey s GLN 41 N -0.75 0.95 0.05 0.44 0.74 0.12 -4.97 119.66 116.25 1wey s GLN 41 Ca 0.11 -0.89 -0.21 0.00 0.05 0.00 0.00 55.36 54.42 1wey s GLN 41 Cb -0.11 -2.23 -0.06 0.00 1.10 0.00 0.00 33.01 31.70 1wey s GLN 41 CO 0.01 -0.78 0.63 0.71 -0.55 0.00 0.00 175.29 175.31 1wey s TYR 42 N 1.60 3.76 -0.45 1.67 1.51 -1.26 -0.87 117.35 123.31 1wey s TYR 42 Ca 0.03 1.32 -0.06 0.00 -1.01 0.00 0.00 57.07 57.34 1wey s TYR 42 Cb -0.18 -2.62 0.12 0.00 -0.11 0.00 0.00 41.96 39.17 1wey s TYR 42 CO -0.14 0.45 0.29 -0.06 -1.11 0.00 0.00 175.55 174.98 1wey s PHE 43 N -0.62 3.50 -0.13 2.71 0.40 0.19 -4.97 117.98 119.06 1wey s PHE 43 Ca 0.32 -2.15 -0.05 0.00 -0.60 0.00 0.00 56.93 54.45 1wey s PHE 43 Cb -0.20 -3.38 -0.21 0.00 0.51 0.00 0.00 43.02 39.75 1wey s PHE 43 CO 0.20 -0.98 3.01 1.63 0.70 0.00 0.00 175.22 179.78 1wey n LYS 44 N 4.71 1.77 0.00 0.44 5.02 -1.26 -2.13 118.16 126.71 1wey n LYS 44 Ca -0.05 -0.92 0.00 0.00 -2.02 0.00 0.00 58.31 55.32 1wey n LYS 44 Cb 0.41 -1.98 0.00 0.00 -0.02 0.00 0.00 35.03 33.44 1wey n LYS 44 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1wey n SER 45 N 2.72 0.00 -0.39 4.39 2.88 -1.26 -4.93 113.62 117.03 1wey n SER 45 Ca 0.38 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 58.00 1wey n SER 45 Cb 0.70 0.00 0.16 0.00 -0.75 0.00 0.00 64.21 64.31 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 -1.17 0.36 -4.44 0.66 3.72 -1.15 -4.98 117.46 110.46 1wey n PHE 46 Ca 0.00 -0.82 -0.39 0.00 -0.05 0.00 0.00 57.45 56.18 1wey n PHE 46 Cb 0.00 -0.17 -0.08 0.00 -0.94 0.00 0.00 39.48 38.29 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 -0.76 -1.12 -4.26 -1.08 4.76 -0.90 -4.91 118.16 109.88 1wey n LYS 47 Ca 0.15 0.16 -0.23 0.00 -2.87 0.00 0.00 58.31 55.52 1wey n LYS 47 Cb 0.64 -4.51 -0.07 0.00 -1.84 0.00 0.00 35.03 29.25 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 -7.22 2.39 -0.24 1.97 0.52 -1.24 -3.78 118.95 111.34 1wey s ARG 48 Ca 0.62 -1.32 -0.03 0.00 -0.52 0.00 0.00 55.73 54.48 1wey s ARG 48 Cb -0.36 -2.24 0.10 0.00 0.52 0.00 0.00 34.95 32.97 1wey s ARG 48 CO 1.01 0.38 0.20 0.08 0.02 0.00 0.00 175.30 176.99 1wey s VAL 49 N -2.19 -0.24 -0.32 3.52 1.01 -0.16 -0.63 120.40 121.39 1wey s VAL 49 Ca 0.31 -0.39 -0.20 0.00 0.00 0.00 0.00 61.98 61.70 1wey s VAL 49 Cb -0.07 -0.82 -0.01 0.00 0.00 0.00 0.00 36.38 35.48 1wey s VAL 49 CO 0.20 -0.42 0.61 -0.60 0.00 0.00 0.00 175.10 174.89 1wey s ARG 50 N 2.25 3.84 -0.38 2.72 3.52 -0.05 -0.18 118.95 130.67 1wey s ARG 50 Ca 0.07 0.20 -0.04 0.00 -0.13 0.00 0.00 55.73 55.83 1wey s ARG 50 Cb -0.15 -3.75 0.09 0.00 -1.56 0.00 0.00 34.95 29.58 1wey s ARG 50 CO -0.23 -0.59 0.17 0.42 -0.81 0.00 0.00 175.30 174.25 1wey s ILE 51 N 2.58 3.39 0.05 4.11 1.01 0.64 0.14 121.20 133.12 1wey s ILE 51 Ca 0.24 -1.77 -0.24 0.00 0.00 0.00 0.00 60.65 58.88 1wey s ILE 51 Cb -0.15 -3.19 -0.06 0.00 0.01 0.00 0.00 42.46 39.07 1wey s ILE 51 CO 0.12 -0.52 0.74 0.20 0.00 0.00 0.00 174.94 175.49 1wey s ASN 52 N 1.74 7.20 0.49 3.58 -0.87 0.11 -1.91 114.94 125.28 1wey s ASN 52 Ca 0.04 1.43 0.05 0.00 -1.57 0.00 0.00 52.86 52.81 1wey s ASN 52 Cb -0.22 -2.46 0.05 0.00 -0.02 0.00 0.00 41.25 38.60 1wey s ASN 52 CO -0.02 0.05 0.39 0.49 -2.57 0.00 0.00 177.10 175.43 1wey n PHE 53 N 2.65 -0.78 0.84 2.20 3.01 0.65 -0.76 117.46 125.27 1wey n PHE 53 Ca -0.03 -2.07 0.11 0.00 1.01 0.00 0.00 57.45 56.47 1wey n PHE 53 Cb 0.50 -0.41 0.02 0.00 -0.01 0.00 0.00 39.48 39.59 1wey n PHE 53 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1wey n SER 54 N -1.88 0.71 -3.53 4.37 2.88 -1.26 -4.69 113.62 110.22 1wey n SER 54 Ca -0.01 -0.52 -0.15 0.00 -1.33 0.00 0.00 58.87 56.85 1wey n SER 54 Cb 0.56 0.77 -0.05 0.00 -0.75 0.00 0.00 64.21 64.73 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 -3.32 -0.55 0.00 -3.46 4.22 -1.26 -5.02 114.94 105.55 1wey s ASN 55 Ca 0.07 0.36 0.15 0.00 -2.14 0.00 0.00 52.86 51.30 1wey s ASN 55 Cb 0.16 0.53 0.85 0.00 1.28 0.00 0.00 41.25 44.07 1wey s ASN 55 CO 0.80 -0.72 1.36 -0.81 -2.04 0.00 0.00 177.10 175.70 1wey n PRO 56 N 0.48 0.37 0.01 3.55 -0.04 -1.26 -3.64 135.00 134.47 1wey n PRO 56 Ca -0.18 0.06 -0.00 0.00 -0.04 0.00 0.00 63.50 63.33 1wey n PRO 56 Cb 0.60 -1.50 -0.00 0.00 -0.04 0.00 0.00 33.50 32.56 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 -0.02 -0.97 1.53 3.38 -1.98 -3.33 115.31 113.92 1wey h LEU 57 Ca 0.00 0.00 0.21 0.00 0.09 0.00 0.00 57.88 58.18 1wey h LEU 57 Cb 0.05 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 40.70 1wey h LEU 57 CO 0.00 0.01 0.56 -1.28 0.09 0.00 0.00 178.44 177.82 1wey h SER 58 N -0.06 0.67 -0.83 -0.43 0.87 -2.01 0.25 113.55 112.02 1wey h SER 58 Ca -0.00 0.12 0.24 0.00 -1.23 0.00 0.00 61.79 60.91 1wey h SER 58 Cb 0.01 0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 61.95 1wey h SER 58 CO 0.00 0.18 0.83 0.00 -0.53 0.00 0.00 176.83 177.31 1wey h ALA 59 N 1.67 2.66 0.00 6.23 0.00 -1.69 0.45 119.26 128.58 1wey h ALA 59 Ca 0.58 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.47 1wey h ALA 59 Cb 0.99 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1wey h ALA 59 CO -0.43 -1.25 -0.11 0.00 0.00 0.00 0.00 179.25 177.46 1wey h ALA 60 N 1.12 0.00 -1.18 0.00 0.00 -0.61 -3.27 119.26 115.32 1wey h ALA 60 Ca 0.39 -0.14 0.34 0.00 0.00 0.00 0.00 54.91 55.51 1wey h ALA 60 Cb 2.04 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 19.89 1wey h ALA 60 CO -0.00 0.11 0.85 0.22 0.00 0.00 0.00 179.25 180.42 1wey h ASP 61 N -0.66 0.01 -0.34 0.00 1.82 -1.35 0.27 116.42 116.18 1wey h ASP 61 Ca 0.00 0.00 -0.04 0.00 -0.39 0.00 0.00 57.03 56.60 1wey h ASP 61 Cb 0.11 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.11 1wey h ASP 61 CO 0.00 0.00 0.04 0.00 -1.61 0.00 0.00 179.24 177.68 1wey h ALA 62 N 1.41 0.46 -0.23 -0.78 0.00 -1.07 -1.07 119.26 117.98 1wey h ALA 62 Ca 0.56 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 55.25 1wey h ALA 62 Cb 2.24 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.90 1wey h ALA 62 CO -0.01 0.17 0.10 -0.09 0.00 0.00 0.00 179.25 179.42 1wey h ARG 63 N 0.40 0.33 -0.65 0.00 2.43 -0.52 0.16 114.38 116.54 1wey h ARG 63 Ca 0.10 -0.05 -0.03 0.00 -0.81 0.00 0.00 59.98 59.19 1wey h ARG 63 Cb 0.37 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.84 1wey h ARG 63 CO 0.01 0.36 0.30 1.37 -1.51 0.00 0.00 179.97 180.50 1wey h LEU 64 N 0.23 0.83 -0.01 3.80 8.10 -1.41 -1.49 115.31 125.36 1wey h LEU 64 Ca 0.08 -0.09 0.00 0.00 0.11 0.00 0.00 57.88 57.98 1wey h LEU 64 Cb 0.14 -0.21 0.00 0.00 -0.44 0.00 0.00 40.66 40.15 1wey h LEU 64 CO -0.01 0.72 0.00 0.03 -4.11 0.00 0.00 178.44 175.07 1wey h ARG 65 N 0.92 0.00 0.00 0.17 3.08 -0.91 -3.46 114.38 114.17 1wey h ARG 65 Ca 0.22 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.27 1wey h ARG 65 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.16 1wey h ARG 65 CO -0.03 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.15 1wey n LEU 66 N -2.36 0.00 0.00 3.04 4.77 0.54 -4.96 117.00 118.03 1wey n LEU 66 Ca 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1wey n LEU 66 Cb 0.44 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 1wey n LEU 66 CO 0.31 0.00 0.00 1.57 -1.33 0.00 0.00 177.39 177.94 1wey n HIS 67 N 0.00 0.00 -0.46 -1.77 -0.00 -1.24 -3.91 115.22 107.84 1wey n HIS 67 Ca 0.00 0.00 0.36 0.00 0.46 0.00 0.00 57.72 58.54 1wey n HIS 67 Cb 0.00 0.00 0.57 0.00 -0.12 0.00 0.00 29.99 30.44 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 3.59 -0.01 -1.14 1.57 5.02 -0.54 -3.52 118.16 123.13 1wey n LYS 68 Ca 0.00 0.84 -0.44 0.00 -2.02 0.00 0.00 58.31 56.69 1wey n LYS 68 Cb 0.00 -1.83 -0.06 0.00 -0.02 0.00 0.00 35.03 33.11 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 -3.67 0.00 -1.55 -0.18 -2.24 -1.25 -3.94 114.28 101.44 1wey n THR 69 Ca 0.32 0.00 -0.24 0.00 -2.27 0.00 0.00 64.05 61.86 1wey n THR 69 Cb 1.37 -0.29 -0.06 0.00 -2.10 0.00 0.00 70.33 69.25 1wey n THR 69 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1wey n GLU 70 N 2.43 0.72 -2.64 -0.78 1.02 -1.26 -3.67 120.64 116.46 1wey n GLU 70 Ca 0.20 -0.45 -0.43 0.00 -0.02 0.00 0.00 57.16 56.45 1wey n GLU 70 Cb -0.03 -3.44 -0.03 0.00 -0.02 0.00 0.00 31.44 27.93 1wey n GLU 70 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 1wey s PHE 71 N 13.12 2.73 -1.50 -0.32 5.36 0.21 -3.84 117.98 133.74 1wey s PHE 71 Ca 0.98 0.48 -0.13 0.00 -0.96 0.00 0.00 56.93 57.30 1wey s PHE 71 Cb -0.21 -4.39 0.07 0.00 -0.34 0.00 0.00 43.02 38.16 1wey s PHE 71 CO 0.18 -1.40 1.00 1.28 -1.46 0.00 0.00 175.22 174.83 1wey n LEU 72 N 7.99 -2.69 0.00 6.12 4.77 -1.26 -0.20 117.00 131.74 1wey n LEU 72 Ca 0.09 -0.75 0.00 0.00 -0.03 0.00 0.00 56.01 55.32 1wey n LEU 72 Cb 0.49 -2.62 0.00 0.00 -2.33 0.00 0.00 43.42 38.95 1wey n LEU 72 CO 0.70 0.49 0.00 0.61 -1.33 0.00 0.00 177.39 177.86 1wey n GLY 73 N -1.73 0.63 2.86 -0.72 0.00 -1.25 -5.01 105.19 99.97 1wey n GLY 73 Ca 0.02 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.03 1.26 -0.01 1.61 -0.14 0.73 -5.06 119.74 118.08 1wey s LYS 74 Ca 0.00 -0.18 -0.30 0.00 -1.36 0.00 0.00 55.97 54.13 1wey s LYS 74 Cb 0.00 -1.46 -0.06 0.00 -1.68 0.00 0.00 37.83 34.63 1wey s LYS 74 CO 0.00 -0.30 1.50 -2.00 -0.76 0.00 0.00 175.35 173.79 1wey s GLU 75 N 1.78 4.24 0.13 1.68 2.12 -1.26 0.64 118.70 128.02 1wey s GLU 75 Ca 0.05 2.07 0.05 0.00 0.36 0.00 0.00 54.97 57.49 1wey s GLU 75 Cb -0.13 -3.69 -0.04 0.00 0.26 0.00 0.00 34.13 30.54 1wey s GLU 75 CO -0.07 -0.68 0.08 1.41 -0.54 0.00 0.00 175.26 175.46 1wey s MET 76 N 2.91 2.79 0.34 4.30 -2.45 -1.23 -4.54 119.30 121.42 1wey s MET 76 Ca 0.67 -0.84 0.08 0.00 -1.25 0.00 0.00 55.69 54.35 1wey s MET 76 Cb -0.33 -2.62 -0.03 0.00 1.25 0.00 0.00 34.83 33.10 1wey s MET 76 CO 0.27 0.51 0.28 0.15 1.05 0.00 0.00 175.02 177.29 1wey s LYS 77 N -2.76 2.68 -0.21 4.11 1.02 -0.41 -1.47 119.74 122.69 1wey s LYS 77 Ca 0.29 -1.33 -0.11 0.00 0.02 0.00 0.00 55.97 54.85 1wey s LYS 77 Cb -0.11 -2.44 0.07 0.00 -0.52 0.00 0.00 37.83 34.83 1wey s LYS 77 CO 0.22 0.08 0.50 -0.51 -0.92 0.00 0.00 175.35 174.72 1wey s LEU 78 N -3.99 -0.47 0.11 3.17 1.43 -1.26 -0.45 118.68 117.23 1wey s LEU 78 Ca 0.41 1.12 0.08 0.00 -1.03 0.00 0.00 54.13 54.71 1wey s LEU 78 Cb -0.05 1.69 -0.04 0.00 0.03 0.00 0.00 46.19 47.82 1wey s LEU 78 CO 0.26 -0.21 -0.19 -0.31 0.23 0.00 0.00 176.35 176.13 1wey s TYR 79 N 1.74 1.71 -0.27 0.29 1.51 -0.07 -4.95 117.35 117.31 1wey s TYR 79 Ca -0.08 -0.44 -0.29 0.00 -1.01 0.00 0.00 57.07 55.24 1wey s TYR 79 Cb -0.08 -0.92 0.00 0.00 -0.11 0.00 0.00 41.96 40.85 1wey s TYR 79 CO -0.15 0.21 1.24 -0.06 -1.11 0.00 0.00 175.55 175.68 1wey s PHE 80 N -1.42 2.84 -0.77 2.71 0.08 -1.26 -0.05 117.98 120.11 1wey s PHE 80 Ca 0.08 0.99 -0.22 0.00 0.12 0.00 0.00 56.93 57.89 1wey s PHE 80 Cb -0.09 -3.74 -0.16 0.00 -0.57 0.00 0.00 43.02 38.46 1wey s PHE 80 CO 0.04 -1.48 1.92 0.00 -0.10 0.00 0.00 175.22 175.60 1wey n ALA 81 N 7.18 3.19 -2.67 5.36 0.00 -1.05 -4.05 120.51 128.47 1wey n ALA 81 Ca 0.14 -3.29 -0.05 0.00 0.00 0.00 0.00 53.44 50.24 1wey n ALA 81 Cb 0.46 -3.64 0.08 0.00 0.00 0.00 0.00 19.45 16.35 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 7.08 0.87 -4.10 0.00 7.27 -1.26 -4.42 117.38 122.82 1wey n GLN 82 Ca 0.49 -1.30 -0.11 0.00 0.07 0.00 0.00 57.00 56.16 1wey n GLN 82 Cb 0.41 0.05 -0.11 0.00 2.41 0.00 0.00 30.24 33.00 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 0.13 0.49 -0.28 1.69 -4.23 -1.26 -5.06 115.64 107.12 1wey s THR 83 Ca 0.13 -1.50 0.09 0.00 -1.18 0.00 0.00 61.69 59.23 1wey s THR 83 Cb 0.29 -1.11 0.46 0.00 1.34 0.00 0.00 72.50 73.48 1wey s THR 83 CO -0.07 -0.68 1.19 0.18 -0.54 0.00 0.00 174.62 174.70 1wey n LEU 84 N 0.70 4.47 -3.62 4.79 7.99 -1.26 -5.04 117.00 125.04 1wey n LEU 84 Ca -0.18 -4.54 -0.03 0.00 -0.01 0.00 0.00 56.01 51.26 1wey n LEU 84 Cb 0.58 -0.31 -0.01 0.00 -0.11 0.00 0.00 43.42 43.57 1wey n LEU 84 CO 0.25 1.96 0.92 -2.28 -1.51 0.00 0.00 177.39 176.74 1wey s HIS 85 N -3.55 -0.13 0.01 -1.77 2.46 -1.26 -5.05 115.29 106.00 1wey s HIS 85 Ca 0.48 0.01 0.04 0.00 0.47 0.00 0.00 55.06 56.06 1wey s HIS 85 Cb 0.40 0.55 -0.24 0.00 -0.13 0.00 0.00 32.58 33.16 1wey s HIS 85 CO 0.02 -0.40 0.88 0.97 -2.47 0.00 0.00 174.74 173.75 1wey h ILE 86 N 2.00 1.18 -0.86 0.89 6.09 -2.07 -3.50 117.51 121.24 1wey h ILE 86 Ca -0.21 -2.91 0.00 0.00 -1.37 0.00 0.00 64.86 60.37 1wey h ILE 86 Cb 1.20 2.66 0.00 0.00 0.47 0.00 0.00 36.82 41.16 1wey h ILE 86 CO 0.27 0.76 0.00 0.61 -3.07 0.00 0.00 178.15 176.71 1wey n GLY 87 N 1.56 1.23 0.00 8.18 0.00 -1.26 -5.19 105.19 109.71 1wey n GLY 87 Ca -0.13 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.13 1wey n GLY 87 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wey n SER 88 N -0.18 0.00 -3.85 1.61 3.41 -1.26 -5.15 113.62 108.20 1wey n SER 88 Ca 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.49 1wey n SER 88 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 1wey n SER 88 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1wey s SER 89 N 0.00 -0.02 0.36 4.04 0.15 -1.26 -5.17 113.70 111.80 1wey s SER 89 Ca 0.00 -0.15 0.08 0.00 0.70 0.00 0.00 55.95 56.58 1wey s SER 89 Cb 0.00 0.23 -0.04 0.00 -1.71 0.00 0.00 66.02 64.50 1wey s SER 89 CO 0.00 -0.39 0.21 -2.28 1.20 0.00 0.00 173.24 171.98 1wey s HIS 90 N -1.38 2.73 0.00 3.44 2.46 -1.26 -5.14 115.29 116.14 1wey s HIS 90 Ca -0.15 -0.42 0.00 0.00 0.47 0.00 0.00 55.06 54.97 1wey s HIS 90 Cb -0.07 -1.80 0.00 0.00 -0.13 0.00 0.00 32.58 30.58 1wey s HIS 90 CO 0.02 0.21 0.00 -0.11 -2.47 0.00 0.00 174.74 172.39 1wey n LEU 91 N -1.27 0.00 -3.63 8.88 0.00 -1.26 -5.19 117.00 114.54 1wey n LEU 91 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 56.01 55.93 1wey n LEU 91 Cb 0.62 0.00 -0.06 0.00 0.00 0.00 0.00 43.42 43.97 1wey n LEU 91 CO 0.43 0.00 0.94 0.00 0.00 0.00 0.00 177.39 178.76 1wey s ALA 92 N -2.00 -2.07 0.70 1.96 0.00 -1.26 -5.17 121.76 113.92 1wey s ALA 92 Ca 0.00 1.76 -0.14 0.00 0.00 0.00 0.00 51.96 53.59 1wey s ALA 92 Cb 0.00 -1.42 0.02 0.00 0.00 0.00 0.00 23.12 21.71 1wey s ALA 92 CO 0.00 -0.21 1.10 -1.25 0.00 0.00 0.00 175.76 175.41 1wey s PRO 93 N -0.25 2.62 1.19 0.00 0.04 -1.26 -5.04 135.00 132.30 1wey s PRO 93 Ca 0.04 1.32 -0.19 0.00 0.04 0.00 0.00 61.00 62.22 1wey s PRO 93 Cb -0.04 -1.93 0.28 0.00 0.04 0.00 0.00 34.50 32.85 1wey s PRO 93 CO -0.08 -1.38 1.11 -1.25 0.04 0.00 0.00 177.00 175.44 1wey s PRO 94 N -4.35 -1.15 0.43 0.56 0.04 -1.26 -4.98 135.00 124.29 1wey s PRO 94 Ca 0.65 -0.04 -0.25 0.00 0.04 0.00 0.00 61.00 61.41 1wey s PRO 94 Cb -0.19 -1.60 -0.08 0.00 0.04 0.00 0.00 34.50 32.66 1wey s PRO 94 CO 0.46 -3.67 1.29 -0.80 0.04 0.00 0.00 177.00 174.32 1wey s ASN 95 N -3.86 6.14 0.07 6.66 0.02 -1.26 -4.95 114.94 117.76 1wey s ASN 95 Ca 0.71 2.61 -0.17 0.00 -1.02 0.00 0.00 52.86 54.98 1wey s ASN 95 Cb -0.10 -2.63 -0.11 0.00 0.02 0.00 0.00 41.25 38.42 1wey s ASN 95 CO 0.56 -0.96 1.38 1.55 0.02 0.00 0.00 177.10 179.65 1wey h PRO 96 N 2.40 0.53 -4.60 -0.60 0.13 -2.06 -3.49 132.00 124.31 1wey h PRO 96 Ca -0.50 -0.28 0.00 0.00 -0.87 0.00 0.00 66.00 64.35 1wey h PRO 96 Cb 1.25 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1wey h PRO 96 CO 0.61 0.87 -0.92 -0.25 -0.23 0.00 0.00 178.00 178.08 1wey n ASP 97 N -4.40 -8.85 -3.68 1.44 8.00 -1.26 -5.08 116.55 102.72 1wey n ASP 97 Ca -0.05 1.70 -0.10 0.00 0.71 0.00 0.00 54.79 57.05 1wey n ASP 97 Cb 0.42 -4.99 -0.03 0.00 -0.02 0.00 0.00 41.12 36.50 1wey n ASP 97 CO 0.00 0.00 0.00 -1.59 -0.39 0.00 0.00 177.20 175.22 1wey s LYS 98 N -0.54 1.41 0.51 -1.24 -2.85 -1.26 -5.19 119.74 110.59 1wey s LYS 98 Ca 0.00 -0.79 0.01 0.00 -1.00 0.00 0.00 55.97 54.20 1wey s LYS 98 Cb 0.00 0.55 -0.01 0.00 -2.06 0.00 0.00 37.83 36.31 1wey s LYS 98 CO 0.00 -0.61 0.00 -1.12 0.10 0.00 0.00 175.35 173.72 1wey s SER 99 N -2.85 4.14 0.22 0.03 0.01 -1.26 -5.17 113.70 108.82 1wey s SER 99 Ca 0.07 -1.65 0.07 0.00 1.31 0.00 0.00 55.95 55.75 1wey s SER 99 Cb -0.02 0.52 -0.05 0.00 0.21 0.00 0.00 66.02 66.69 1wey s SER 99 CO -0.04 -0.86 -0.12 -0.83 0.41 0.00 0.00 173.24 171.81 1wey s GLY 100 N -3.88 1.51 0.60 3.44 0.00 -1.26 -5.16 107.32 102.57 1wey s GLY 100 Ca 0.06 -1.72 -0.10 0.00 0.00 0.00 0.00 44.72 42.96 1wey s GLY 100 CO 0.03 -1.77 0.53 -1.55 0.00 0.00 0.00 173.10 170.34 1wey n PRO 101 N -0.42 -2.06 0.07 2.90 -0.04 -1.26 -5.06 135.00 129.13 1wey n PRO 101 Ca -0.07 -0.85 0.00 0.00 -0.04 0.00 0.00 63.50 62.54 1wey n PRO 101 Cb 0.61 -0.79 0.00 0.00 -0.04 0.00 0.00 33.50 33.28 1wey n PRO 101 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1wey n SER 102 N -3.91 0.86 -3.39 3.54 7.64 -1.26 -5.05 113.62 112.05 1wey n SER 102 Ca 0.07 0.20 -0.46 0.00 1.01 0.00 0.00 58.87 59.70 1wey n SER 102 Cb 0.29 -0.20 -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 -1.20 -3.01 0.00 0.00 175.04 170.83 1wey n SER 103 N -3.49 0.34 0.00 6.43 7.64 -1.26 -5.39 113.62 117.90 1wey n SER 103 Ca 0.00 0.86 0.00 0.00 1.01 0.00 0.00 58.87 60.74 1wey n SER 103 Cb 0.01 -0.67 0.00 0.00 -1.01 0.00 0.00 64.21 62.54 1wey n SER 103 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64