#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wfr s SER 2 N 0.00 -0.70 -0.33 1.61 1.04 -1.26 -5.12 113.70 108.94 1wfr s SER 2 Ca 0.00 1.14 -0.09 0.00 0.48 0.00 0.00 55.95 57.48 1wfr s SER 2 Cb 0.00 1.08 0.20 0.00 0.10 0.00 0.00 66.02 67.39 1wfr s SER 2 CO 0.00 -0.39 1.08 -0.44 0.98 0.00 0.00 173.24 174.47 1wfr s SER 3 N -0.25 -0.28 0.14 7.02 0.01 -1.26 -5.18 113.70 113.91 1wfr s SER 3 Ca -0.04 -0.20 -0.02 0.00 1.31 0.00 0.00 55.95 57.00 1wfr s SER 3 Cb -0.03 0.36 -0.03 0.00 0.21 0.00 0.00 66.02 66.52 1wfr s SER 3 CO 0.04 -0.02 0.10 -0.83 0.41 0.00 0.00 173.24 172.94 1wfr s GLY 4 N 1.65 0.95 -0.10 3.44 0.00 -1.26 -5.05 107.32 106.96 1wfr s GLY 4 Ca 0.17 -1.40 0.01 0.00 0.00 0.00 0.00 44.72 43.51 1wfr s GLY 4 CO -0.14 -1.28 0.70 -1.26 0.00 0.00 0.00 173.10 171.12 1wfr n SER 5 N -0.13 -0.36 -4.88 1.64 2.88 -1.26 -4.91 113.62 106.59 1wfr n SER 5 Ca -0.05 -1.23 -0.21 0.00 -1.33 0.00 0.00 58.87 56.06 1wfr n SER 5 Cb 0.64 0.28 -0.03 0.00 -0.75 0.00 0.00 64.21 64.35 1wfr n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wfr s SER 6 N -0.11 5.45 0.07 -3.46 0.01 -1.26 -5.07 113.70 109.33 1wfr s SER 6 Ca 0.01 -0.42 0.06 0.00 1.31 0.00 0.00 55.95 56.91 1wfr s SER 6 Cb 0.04 -1.06 -0.03 0.00 0.21 0.00 0.00 66.02 65.18 1wfr s SER 6 CO -0.01 -0.35 -0.16 -0.83 0.41 0.00 0.00 173.24 172.30 1wfr s GLY 7 N -4.02 0.94 0.10 3.44 0.00 -1.26 -4.74 107.32 101.78 1wfr s GLY 7 Ca 0.41 -1.03 -0.25 0.00 0.00 0.00 0.00 44.72 43.85 1wfr s GLY 7 CO 0.27 -1.04 0.69 -0.29 0.00 0.00 0.00 173.10 172.73 1wfr s MET 8 N -1.67 1.13 0.13 2.90 -2.45 -1.26 -4.99 119.30 113.09 1wfr s MET 8 Ca 0.01 -0.38 -0.33 0.00 -1.25 0.00 0.00 55.69 53.74 1wfr s MET 8 Cb -0.10 0.52 -0.18 0.00 1.25 0.00 0.00 34.83 36.33 1wfr s MET 8 CO 0.03 -0.49 0.77 0.39 1.05 0.00 0.00 175.02 176.76 1wfr n GLU 9 N -0.27 0.11 -2.19 4.11 1.02 -1.26 -4.97 120.64 117.19 1wfr n GLU 9 Ca -0.15 0.04 -0.10 0.00 -0.02 0.00 0.00 57.16 56.93 1wfr n GLU 9 Cb 0.64 -1.26 0.01 0.00 -0.02 0.00 0.00 31.44 30.81 1wfr n GLU 9 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1wfr n LEU 10 N 1.81 0.00 -3.58 -4.62 4.77 -1.26 -4.68 117.00 109.44 1wfr n LEU 10 Ca 0.18 -1.16 -0.26 0.00 -0.03 0.00 0.00 56.01 54.75 1wfr n LEU 10 Cb 0.19 -0.10 0.05 0.00 -2.33 0.00 0.00 43.42 41.23 1wfr n LEU 10 CO 0.58 -0.49 0.13 0.49 -1.33 0.00 0.00 177.39 176.77 1wfr n PHE 11 N -1.29 -2.42 -3.73 -1.77 3.72 -1.26 -4.97 117.46 105.73 1wfr n PHE 11 Ca 0.03 0.84 -0.33 0.00 -0.05 0.00 0.00 57.45 57.93 1wfr n PHE 11 Cb 0.26 -4.40 -0.05 0.00 -0.94 0.00 0.00 39.48 34.36 1wfr n PHE 11 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 1wfr s THR 12 N -3.25 5.25 0.39 4.37 -4.23 -1.26 -4.88 115.64 112.02 1wfr s THR 12 Ca 0.55 0.11 0.22 0.00 -1.18 0.00 0.00 61.69 61.39 1wfr s THR 12 Cb -0.26 -3.60 0.40 0.00 1.34 0.00 0.00 72.50 70.38 1wfr s THR 12 CO 0.68 0.25 1.64 -0.08 -0.54 0.00 0.00 174.62 176.57 1wfr h GLU 13 N 3.56 0.18 -0.46 3.99 4.81 -1.94 0.74 114.58 125.47 1wfr h GLU 13 Ca -0.48 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 58.70 1wfr h GLU 13 Cb 1.18 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.51 1wfr h GLU 13 CO 0.69 0.12 0.13 0.00 -0.73 0.00 0.00 179.01 179.22 1wfr h ALA 14 N 1.77 0.60 -0.25 2.92 0.00 -1.93 -1.79 119.26 120.59 1wfr h ALA 14 Ca 0.78 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 55.40 1wfr h ALA 14 Cb 2.10 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 19.71 1wfr h ALA 14 CO -0.54 0.27 -0.22 2.35 0.00 0.00 0.00 179.25 181.11 1wfr h TRP 15 N 0.61 0.70 -0.53 0.00 7.01 0.00 0.65 115.95 124.39 1wfr h TRP 15 Ca 0.15 -0.20 0.05 0.00 2.11 0.00 0.00 58.89 61.00 1wfr h TRP 15 Cb 0.29 -0.15 -0.05 0.00 -2.10 0.00 0.00 29.16 27.15 1wfr h TRP 15 CO 0.02 0.90 0.26 0.00 -2.79 0.00 0.00 178.44 176.82 1wfr h ALA 16 N 0.68 0.68 -0.01 2.65 0.00 -0.78 0.33 119.26 122.81 1wfr h ALA 16 Ca 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1wfr h ALA 16 Cb 0.77 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.51 1wfr h ALA 16 CO 0.06 -0.10 -0.07 1.96 0.00 0.00 0.00 179.25 181.10 1wfr h GLN 17 N 0.49 0.07 -0.98 0.00 4.20 -1.31 -2.53 115.11 115.05 1wfr h GLN 17 Ca 0.24 -0.06 0.09 0.00 0.06 0.00 0.00 58.65 58.98 1wfr h GLN 17 Cb 0.18 0.01 -0.07 0.00 0.30 0.00 0.00 27.48 27.90 1wfr h GLN 17 CO -0.18 0.73 0.63 0.00 -0.67 0.00 0.00 178.83 179.33 1wfr h ALA 18 N 0.34 1.49 -0.06 3.87 0.00 -0.70 -0.60 119.26 123.62 1wfr h ALA 18 Ca -0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 1wfr h ALA 18 Cb 0.74 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1wfr h ALA 18 CO 0.01 0.32 -0.50 -0.92 0.00 0.00 0.00 179.25 178.16 1wfr h TYR 19 N 1.05 0.19 -0.15 0.00 3.20 -0.39 0.11 116.97 120.98 1wfr h TYR 19 Ca 0.45 -0.06 -0.14 0.00 3.14 0.00 0.00 58.73 62.12 1wfr h TYR 19 Cb 0.32 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.54 1wfr h TYR 19 CO -0.00 0.63 -0.49 0.00 -1.64 0.00 0.00 178.16 176.66 1wfr h ARG 21 N 0.31 0.19 0.00 0.00 3.08 -1.11 -3.30 114.38 113.54 1wfr h ARG 21 Ca 0.02 -0.32 -0.01 0.00 0.07 0.00 0.00 59.98 59.73 1wfr h ARG 21 Cb 0.97 0.12 -0.00 0.00 0.08 0.00 0.00 29.97 31.14 1wfr h ARG 21 CO 0.08 1.01 -0.05 -0.22 -1.07 0.00 0.00 179.97 179.73 1wfr h LYS 22 N 0.05 0.00 0.12 0.04 1.63 -0.77 -2.42 116.57 115.22 1wfr h LYS 22 Ca -0.24 0.00 -0.30 0.00 -0.85 0.00 0.00 60.65 59.26 1wfr h LYS 22 Cb 2.00 0.00 0.03 0.00 -0.60 0.00 0.00 32.23 33.65 1wfr h LYS 22 CO 0.14 0.05 -1.24 -0.07 -3.45 0.00 0.00 179.45 174.88 1wfr h LEU 23 N 0.00 0.84 -2.38 5.20 3.38 -1.57 -3.20 115.31 117.57 1wfr h LEU 23 Ca -0.00 -0.78 0.03 0.00 0.09 0.00 0.00 57.88 57.22 1wfr h LEU 23 Cb 0.25 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.73 1wfr h LEU 23 CO 0.01 1.58 0.15 0.78 0.09 0.00 0.00 178.44 181.05 1wfr h ASN 24 N 0.26 0.00 0.39 -0.43 2.35 -1.52 0.24 115.58 116.87 1wfr h ASN 24 Ca -0.18 0.00 -0.18 0.00 -0.55 0.00 0.00 56.30 55.39 1wfr h ASN 24 Cb 1.91 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 40.27 1wfr h ASN 24 CO 0.23 0.00 -0.76 -0.33 -1.65 0.00 0.00 177.43 174.93 1wfr h GLU 25 N 0.00 0.30 -5.84 0.81 5.08 -1.56 -3.39 114.58 109.98 1wfr h GLU 25 Ca 0.05 -0.26 -0.64 0.00 -1.00 0.00 0.00 59.36 57.50 1wfr h GLU 25 Cb 0.35 0.06 -0.11 0.00 0.50 0.00 0.00 28.75 29.56 1wfr h GLU 25 CO -0.00 0.92 1.64 0.45 -1.00 0.00 0.00 179.01 181.02 1wfr s SER 26 N -6.95 6.65 0.36 1.42 0.15 0.07 -4.82 113.70 110.58 1wfr s SER 26 Ca -0.04 -1.91 0.11 0.00 0.70 0.00 0.00 55.95 54.81 1wfr s SER 26 Cb 0.11 -2.55 0.89 0.00 -1.71 0.00 0.00 66.02 62.76 1wfr s SER 26 CO 0.83 -1.32 1.82 -0.08 1.20 0.00 0.00 173.24 175.69 1wfr h GLU 27 N 8.87 0.60 -0.39 5.44 4.81 -1.80 -0.70 114.58 131.40 1wfr h GLU 27 Ca 0.28 -0.04 0.05 0.00 -0.13 0.00 0.00 59.36 59.52 1wfr h GLU 27 Cb 0.96 -0.13 -0.05 0.00 0.63 0.00 0.00 28.75 30.16 1wfr h GLU 27 CO 1.40 0.39 0.12 0.00 -0.73 0.00 0.00 179.01 180.19 1wfr h ALA 28 N 1.62 0.45 0.33 2.92 0.00 -1.93 -2.51 119.26 120.14 1wfr h ALA 28 Ca 0.53 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.49 1wfr h ALA 28 Cb 1.01 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.81 1wfr h ALA 28 CO -0.28 -0.27 -0.48 -0.92 0.00 0.00 0.00 179.25 177.30 1wfr h TYR 29 N 0.27 -1.35 -1.15 0.00 3.20 -1.46 0.19 116.97 116.68 1wfr h TYR 29 Ca 0.18 0.02 0.33 0.00 3.14 0.00 0.00 58.73 62.40 1wfr h TYR 29 Cb 0.18 0.55 -0.05 0.00 1.54 0.00 0.00 36.73 38.94 1wfr h TYR 29 CO -0.16 -0.61 0.81 -0.09 -1.64 0.00 0.00 178.16 176.47 1wfr h ARG 30 N -0.86 0.06 0.19 1.82 2.43 -1.41 0.45 114.38 117.06 1wfr h ARG 30 Ca -0.03 -0.00 -0.31 0.00 -0.81 0.00 0.00 59.98 58.83 1wfr h ARG 30 Cb 0.80 -0.01 0.03 0.00 -0.42 0.00 0.00 29.97 30.36 1wfr h ARG 30 CO -0.15 0.04 -1.37 0.87 -1.51 0.00 0.00 179.97 177.85 1wfr h LYS 31 N 0.06 0.46 -0.03 0.20 1.57 -0.72 -2.79 116.57 115.33 1wfr h LYS 31 Ca 0.56 -0.76 -0.01 0.00 -1.87 0.00 0.00 60.65 58.58 1wfr h LYS 31 Cb 2.13 0.28 -0.00 0.00 0.08 0.00 0.00 32.23 34.71 1wfr h LYS 31 CO -0.05 1.36 -0.00 0.00 -0.57 0.00 0.00 179.45 180.18 1wfr h ALA 32 N 0.33 0.04 -0.53 3.86 0.00 0.27 -2.96 119.26 120.27 1wfr h ALA 32 Ca -0.21 -0.17 -0.24 0.00 0.00 0.00 0.00 54.91 54.30 1wfr h ALA 32 Cb 2.06 -0.01 -0.14 0.00 0.00 0.00 0.00 17.79 19.70 1wfr h ALA 32 CO 0.25 -0.29 0.30 0.00 0.00 0.00 0.00 179.25 179.51 1wfr n ALA 33 N -2.27 4.09 -1.16 0.00 0.00 0.16 -4.64 120.51 116.69 1wfr n ALA 33 Ca -0.07 -1.56 -0.35 0.00 0.00 0.00 0.00 53.44 51.46 1wfr n ALA 33 Cb 0.19 -1.22 0.10 0.00 0.00 0.00 0.00 19.45 18.51 1wfr n ALA 33 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1wfr n SER 34 N -0.28 -0.56 -1.46 0.00 7.64 -1.05 -1.53 113.62 116.39 1wfr n SER 34 Ca 0.31 0.56 -0.10 0.00 1.01 0.00 0.00 58.87 60.65 1wfr n SER 34 Cb 1.10 -1.31 -0.04 0.00 -1.01 0.00 0.00 64.21 62.95 1wfr n SER 34 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1wfr n THR 35 N -2.83 -0.07 0.42 0.44 -2.24 -1.20 -4.72 114.28 104.07 1wfr n THR 35 Ca 0.11 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.72 1wfr n THR 35 Cb 0.51 -0.99 -0.08 0.00 -2.10 0.00 0.00 70.33 67.67 1wfr n THR 35 CO 0.00 0.00 0.00 -0.25 -0.57 0.00 0.00 175.07 174.25 1wfr h TRP 36 N 0.00 -1.01 -3.46 4.78 2.91 -1.48 -3.45 115.95 114.24 1wfr h TRP 36 Ca -0.20 -0.02 0.33 0.00 1.13 0.00 0.00 58.89 60.12 1wfr h TRP 36 Cb 0.71 0.33 -0.18 0.00 -0.51 0.00 0.00 29.16 29.51 1wfr h TRP 36 CO 0.34 -0.63 -1.23 0.39 -1.03 0.00 0.00 178.44 176.28 1wfr n GLU 37 N -5.45 -3.24 0.00 2.65 1.02 -1.26 -4.80 120.64 109.56 1wfr n GLU 37 Ca -0.14 2.66 0.00 0.00 -0.02 0.00 0.00 57.16 59.66 1wfr n GLU 37 Cb 0.43 -3.80 0.00 0.00 -0.02 0.00 0.00 31.44 28.04 1wfr n GLU 37 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wfr n GLY 38 N -4.29 -0.50 3.59 0.62 0.00 -1.24 -4.84 105.19 98.53 1wfr n GLY 38 Ca -0.09 -1.72 -0.26 0.00 0.00 0.00 0.00 46.02 43.96 1wfr n GLY 38 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wfr s SER 39 N -2.76 4.33 0.11 1.61 0.15 -1.26 -2.90 113.70 112.99 1wfr s SER 39 Ca 0.00 -0.61 0.10 0.00 0.70 0.00 0.00 55.95 56.14 1wfr s SER 39 Cb 0.00 -0.75 -0.04 0.00 -1.71 0.00 0.00 66.02 63.52 1wfr s SER 39 CO 0.00 0.07 -0.22 -0.22 1.20 0.00 0.00 173.24 174.07 1wfr s LEU 40 N -3.11 2.51 -0.05 3.45 2.96 -0.67 -2.48 118.68 121.29 1wfr s LEU 40 Ca 0.27 -0.63 -0.01 0.00 -0.22 0.00 0.00 54.13 53.54 1wfr s LEU 40 Cb -0.08 -1.39 0.03 0.00 0.50 0.00 0.00 46.19 45.24 1wfr s LEU 40 CO 0.17 0.19 0.00 0.00 -1.32 0.00 0.00 176.35 175.39 1wfr s ALA 41 N -1.08 0.50 -0.55 5.97 0.00 0.17 0.30 121.76 127.07 1wfr s ALA 41 Ca 0.16 0.02 -0.08 0.00 0.00 0.00 0.00 51.96 52.06 1wfr s ALA 41 Cb -0.10 -0.55 0.14 0.00 0.00 0.00 0.00 23.12 22.61 1wfr s ALA 41 CO 0.08 -0.28 0.42 -0.51 0.00 0.00 0.00 175.76 175.46 1wfr s LEU 42 N 1.56 5.74 0.44 0.00 1.43 -0.04 -1.67 118.68 126.14 1wfr s LEU 42 Ca -0.02 -2.22 -0.12 0.00 -1.03 0.00 0.00 54.13 50.74 1wfr s LEU 42 Cb -0.13 -2.00 -0.07 0.00 0.03 0.00 0.00 46.19 44.02 1wfr s LEU 42 CO -0.03 -0.61 0.83 0.00 0.23 0.00 0.00 176.35 176.77 1wfr s ALA 43 N 0.90 3.27 -0.11 4.21 0.00 0.10 -2.12 121.76 128.00 1wfr s ALA 43 Ca 0.10 -0.09 -0.02 0.00 0.00 0.00 0.00 51.96 51.95 1wfr s ALA 43 Cb -0.23 -2.83 0.04 0.00 0.00 0.00 0.00 23.12 20.11 1wfr s ALA 43 CO -0.03 -0.07 0.01 0.08 0.00 0.00 0.00 175.76 175.75 1wfr s VAL 44 N -2.44 0.48 0.27 0.00 1.01 0.01 -3.34 120.40 116.38 1wfr s VAL 44 Ca 0.53 -0.12 -0.26 0.00 0.00 0.00 0.00 61.98 62.13 1wfr s VAL 44 Cb -0.10 -0.73 -0.16 0.00 0.00 0.00 0.00 36.38 35.39 1wfr s VAL 44 CO 0.31 0.13 0.47 0.54 0.00 0.00 0.00 175.10 176.55 1wfr n ARG 45 N 5.10 0.16 -2.23 2.72 1.74 -0.83 -2.97 116.66 120.36 1wfr n ARG 45 Ca -0.08 0.06 -0.41 0.00 -0.77 0.00 0.00 57.85 56.64 1wfr n ARG 45 Cb 0.49 -1.11 -0.03 0.00 -1.02 0.00 0.00 32.46 30.79 1wfr n ARG 45 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1wfr s PRO 46 N -1.09 4.40 -0.28 5.56 0.04 -1.26 -4.61 135.00 137.76 1wfr s PRO 46 Ca 0.62 2.05 -0.22 0.00 0.04 0.00 0.00 61.00 63.49 1wfr s PRO 46 Cb -0.82 -3.19 0.11 0.00 0.04 0.00 0.00 34.50 30.64 1wfr s PRO 46 CO 0.58 -0.22 0.93 -0.51 0.04 0.00 0.00 177.00 177.81 1wfr s ASP 47 N 0.23 -0.57 0.17 6.66 1.11 0.15 -4.90 116.67 119.52 1wfr s ASP 47 Ca 0.55 1.03 -0.08 0.00 0.18 0.00 0.00 52.55 54.24 1wfr s ASP 47 Cb -0.36 1.11 0.04 0.00 1.07 0.00 0.00 42.92 44.78 1wfr s ASP 47 CO 0.39 -0.17 1.51 1.55 1.18 0.00 0.00 175.17 179.63 1wfr h PRO 48 N 5.06 0.81 -1.50 8.23 0.13 -1.94 -1.45 132.00 141.33 1wfr h PRO 48 Ca -0.29 -0.43 0.44 0.00 -0.87 0.00 0.00 66.00 64.85 1wfr h PRO 48 Cb 1.18 0.01 -0.06 0.00 0.13 0.00 0.00 31.00 32.27 1wfr h PRO 48 CO 0.12 1.06 1.24 -0.22 -0.23 0.00 0.00 178.00 179.98 1wfr h LYS 49 N 0.66 0.00 0.00 0.86 3.64 -1.97 1.21 116.57 120.98 1wfr h LYS 49 Ca 0.05 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.29 1wfr h LYS 49 Cb 0.97 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.76 1wfr h LYS 49 CO 0.09 0.00 -1.98 0.00 -2.27 0.00 0.00 179.45 175.30 1wfr n ALA 50 N -2.66 2.15 0.00 5.00 0.00 -1.17 -5.01 120.51 118.82 1wfr n ALA 50 Ca 0.34 -0.75 0.00 0.00 0.00 0.00 0.00 53.44 53.03 1wfr n ALA 50 Cb 1.70 -0.37 0.00 0.00 0.00 0.00 0.00 19.45 20.78 1wfr n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wfr n GLY 51 N 1.71 1.96 2.41 0.00 0.00 0.42 -5.01 105.19 106.69 1wfr n GLY 51 Ca -0.15 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.60 1wfr n GLY 51 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1wfr s PHE 52 N -2.00 1.04 -1.98 1.61 0.08 -0.56 -4.96 117.98 111.21 1wfr s PHE 52 Ca 0.00 -2.20 0.16 0.00 0.12 0.00 0.00 56.93 55.01 1wfr s PHE 52 Cb 0.00 -0.94 0.92 0.00 -0.57 0.00 0.00 43.02 42.44 1wfr s PHE 52 CO 0.00 -0.83 1.34 -0.35 -0.10 0.00 0.00 175.22 175.29 1wfr n PRO 53 N 3.07 0.48 0.00 0.24 -0.04 -1.26 0.31 135.00 137.81 1wfr n PRO 53 Ca 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.73 1wfr n PRO 53 Cb 0.46 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.42 1wfr n PRO 53 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 1wfr n LYS 54 N -1.01 1.99 0.00 0.54 0.00 -1.26 -4.73 118.16 113.69 1wfr n LYS 54 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.43 1wfr n LYS 54 Cb 0.06 -0.97 0.00 0.00 -0.00 0.00 0.00 35.03 34.11 1wfr n LYS 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1wfr n GLY 55 N 2.61 2.24 3.01 2.58 0.00 -1.05 -4.26 105.19 110.32 1wfr n GLY 55 Ca 0.00 -1.94 -0.24 0.00 0.00 0.00 0.00 46.02 43.83 1wfr n GLY 55 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wfr s VAL 56 N -2.77 1.09 -0.24 1.61 1.01 -1.16 -1.11 120.40 118.83 1wfr s VAL 56 Ca 0.00 -0.44 0.02 0.00 0.00 0.00 0.00 61.98 61.56 1wfr s VAL 56 Cb 0.00 -1.01 0.05 0.00 0.00 0.00 0.00 36.38 35.42 1wfr s VAL 56 CO 0.00 0.35 -0.12 0.00 0.00 0.00 0.00 175.10 175.33 1wfr s ALA 57 N 0.76 2.41 0.19 5.51 0.00 -0.51 -0.81 121.76 129.31 1wfr s ALA 57 Ca -0.13 -1.58 -0.04 0.00 0.00 0.00 0.00 51.96 50.20 1wfr s ALA 57 Cb -0.15 -1.48 -0.05 0.00 0.00 0.00 0.00 23.12 21.43 1wfr s ALA 57 CO 0.03 -1.02 0.43 0.08 0.00 0.00 0.00 175.76 175.27 1wfr s VAL 58 N 1.19 5.12 0.32 0.00 1.01 -0.90 0.14 120.40 127.28 1wfr s VAL 58 Ca -0.06 0.00 0.09 0.00 0.00 0.00 0.00 61.98 62.02 1wfr s VAL 58 Cb -0.18 -3.67 -0.05 0.00 0.00 0.00 0.00 36.38 32.48 1wfr s VAL 58 CO -0.07 -0.09 0.01 -0.69 0.00 0.00 0.00 175.10 174.27 1wfr s VAL 59 N -1.80 2.80 -0.45 2.92 1.01 0.89 -0.86 120.40 124.90 1wfr s VAL 59 Ca 0.42 -1.96 0.06 0.00 0.00 0.00 0.00 61.98 60.50 1wfr s VAL 59 Cb -0.11 -2.79 0.18 0.00 0.00 0.00 0.00 36.38 33.65 1wfr s VAL 59 CO 0.26 -0.24 0.59 -0.76 0.00 0.00 0.00 175.10 174.95 1wfr s LEU 60 N -3.71 -0.81 -0.52 3.92 1.43 0.15 -3.83 118.68 115.31 1wfr s LEU 60 Ca 0.34 -1.68 -0.27 0.00 -1.03 0.00 0.00 54.13 51.49 1wfr s LEU 60 Cb -0.02 1.34 -0.03 0.00 0.03 0.00 0.00 46.19 47.51 1wfr s LEU 60 CO 0.20 -0.13 1.98 -0.62 0.23 0.00 0.00 176.35 178.00 1wfr s ASP 61 N 1.08 5.22 0.31 2.29 2.15 -0.04 -1.66 116.67 126.02 1wfr s ASP 61 Ca 0.25 0.73 0.08 0.00 0.43 0.00 0.00 52.55 54.04 1wfr s ASP 61 Cb -0.03 -2.52 -0.03 0.00 -0.30 0.00 0.00 42.92 40.03 1wfr s ASP 61 CO -0.07 -2.34 0.20 -0.76 -0.17 0.00 0.00 175.17 172.02 1wfr s LEU 62 N 9.30 3.51 -0.24 -1.34 1.43 -1.14 -1.20 118.68 129.00 1wfr s LEU 62 Ca 0.77 -0.54 -0.09 0.00 -1.03 0.00 0.00 54.13 53.24 1wfr s LEU 62 Cb -0.16 -2.05 0.10 0.00 0.03 0.00 0.00 46.19 44.11 1wfr s LEU 62 CO 0.25 -0.23 0.54 0.86 0.23 0.00 0.00 176.35 178.00 1wfr s TRP 63 N -2.30 -1.02 -1.33 0.29 -0.11 0.46 -3.67 118.94 111.25 1wfr s TRP 63 Ca 0.37 1.89 0.00 0.00 1.22 0.00 0.00 56.10 59.58 1wfr s TRP 63 Cb -0.05 0.54 0.00 0.00 -1.50 0.00 0.00 33.47 32.45 1wfr s TRP 63 CO 0.24 -0.55 0.00 0.72 -4.62 0.00 0.00 176.95 172.75 1wfr n HIS 64 N 5.19 -0.69 0.00 5.86 8.25 -1.26 0.42 115.22 132.99 1wfr n HIS 64 Ca -0.13 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.33 1wfr n HIS 64 Cb 0.51 -2.70 0.00 0.00 1.12 0.00 0.00 29.99 28.92 1wfr n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1wfr n GLY 65 N -0.44 3.15 3.95 -1.41 0.00 -0.91 -3.27 105.19 106.26 1wfr n GLY 65 Ca -0.14 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.59 1wfr n GLY 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wfr s ALA 66 N -2.86 2.58 0.18 4.61 0.00 0.17 -4.22 121.76 122.22 1wfr s ALA 66 Ca 0.00 -1.32 0.11 0.00 0.00 0.00 0.00 51.96 50.74 1wfr s ALA 66 Cb 0.00 -2.59 -0.04 0.00 0.00 0.00 0.00 23.12 20.48 1wfr s ALA 66 CO 0.00 -2.21 -0.21 0.00 0.00 0.00 0.00 175.76 173.35 1wfr n ARG 68 N 0.28 0.00 -4.12 0.00 1.74 -0.34 -4.89 116.66 109.34 1wfr n ARG 68 Ca -0.13 0.00 -0.11 0.00 -0.77 0.00 0.00 57.85 56.85 1wfr n ARG 68 Cb 0.55 -0.25 -0.09 0.00 -1.02 0.00 0.00 32.46 31.66 1wfr n ARG 68 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1wfr s GLY 69 N -4.61 1.07 -0.28 -0.13 0.00 -1.20 -5.03 107.32 97.13 1wfr s GLY 69 Ca 0.00 -1.39 -0.21 0.00 0.00 0.00 0.00 44.72 43.12 1wfr s GLY 69 CO 0.00 -1.15 0.87 0.00 0.00 0.00 0.00 173.10 172.82 1wfr s ALA 70 N -4.09 -1.97 0.04 3.20 0.00 -1.26 -0.86 121.76 116.82 1wfr s ALA 70 Ca 0.31 2.10 -0.08 0.00 0.00 0.00 0.00 51.96 54.29 1wfr s ALA 70 Cb 0.05 -1.43 -0.00 0.00 0.00 0.00 0.00 23.12 21.73 1wfr s ALA 70 CO 0.09 -0.32 0.15 -1.59 0.00 0.00 0.00 175.76 174.10 1wfr s LYS 71 N 0.80 0.67 0.09 0.00 -2.85 -1.25 -4.35 119.74 112.85 1wfr s LYS 71 Ca -0.03 -0.71 0.01 0.00 -1.00 0.00 0.00 55.97 54.23 1wfr s LYS 71 Cb -0.05 0.27 -0.04 0.00 -2.06 0.00 0.00 37.83 35.95 1wfr s LYS 71 CO -0.09 -0.18 0.23 0.00 0.10 0.00 0.00 175.35 175.40 1wfr s ALA 72 N -2.72 3.98 0.25 0.59 0.00 -1.26 -0.08 121.76 122.52 1wfr s ALA 72 Ca -0.04 -0.91 0.07 0.00 0.00 0.00 0.00 51.96 51.08 1wfr s ALA 72 Cb -0.00 -1.80 -0.05 0.00 0.00 0.00 0.00 23.12 21.26 1wfr s ALA 72 CO -0.05 0.74 -0.08 0.08 0.00 0.00 0.00 175.76 176.45 1wfr s VAL 73 N -1.58 1.58 -0.36 0.00 1.01 0.37 -4.95 120.40 116.47 1wfr s VAL 73 Ca 0.35 -2.14 0.03 0.00 0.00 0.00 0.00 61.98 60.22 1wfr s VAL 73 Cb -0.12 -2.29 0.11 0.00 0.00 0.00 0.00 36.38 34.07 1wfr s VAL 73 CO 0.28 -0.41 0.10 -1.61 0.00 0.00 0.00 175.10 173.46 1wfr s GLU 74 N -3.72 1.34 0.00 2.72 2.02 -1.26 -1.42 118.70 118.38 1wfr s GLU 74 Ca 0.27 -1.79 0.00 0.00 0.02 0.00 0.00 54.97 53.47 1wfr s GLU 74 Cb 0.03 -2.88 0.00 0.00 0.10 0.00 0.00 34.13 31.38 1wfr s GLU 74 CO 0.10 -0.99 0.00 0.41 0.02 0.00 0.00 175.26 174.80 1wfr n GLY 75 N 4.21 1.76 2.97 -1.39 0.00 -0.27 -4.95 105.19 107.52 1wfr n GLY 75 Ca 0.03 -0.25 -0.23 0.00 0.00 0.00 0.00 46.02 45.57 1wfr n GLY 75 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wfr n GLU 76 N 0.00 -1.45 0.00 1.61 1.02 -1.26 -4.93 120.64 115.62 1wfr n GLU 76 Ca 0.00 -1.56 0.00 0.00 -0.02 0.00 0.00 57.16 55.58 1wfr n GLU 76 Cb 0.00 -1.13 0.00 0.00 -0.02 0.00 0.00 31.44 30.29 1wfr n GLU 76 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wfr n ALA 77 N -3.88 0.00 -3.56 0.62 0.00 -1.26 -4.35 120.51 108.07 1wfr n ALA 77 Ca -0.17 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.26 1wfr n ALA 77 Cb 0.46 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.86 1wfr n ALA 77 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1wfr s GLU 78 N -0.49 0.47 -0.12 0.00 2.12 -1.26 -5.16 118.70 114.26 1wfr s GLU 78 Ca 0.00 1.06 -0.34 0.00 0.36 0.00 0.00 54.97 56.06 1wfr s GLU 78 Cb 0.00 0.51 0.15 0.00 0.26 0.00 0.00 34.13 35.04 1wfr s GLU 78 CO 0.00 -0.14 1.40 0.00 -0.54 0.00 0.00 175.26 175.98 1wfr s ALA 79 N 2.34 -2.41 0.57 6.30 0.00 -1.26 -4.99 121.76 122.31 1wfr s ALA 79 Ca -0.06 1.10 0.26 0.00 0.00 0.00 0.00 51.96 53.27 1wfr s ALA 79 Cb -0.08 0.13 1.68 0.00 0.00 0.00 0.00 23.12 24.86 1wfr s ALA 79 CO -0.18 -0.96 2.22 -0.44 0.00 0.00 0.00 175.76 176.40 1wfr h ASP 80 N 2.00 0.00 -3.15 0.00 3.32 -1.94 -3.41 116.42 113.24 1wfr h ASP 80 Ca -0.27 0.00 -0.25 0.00 0.02 0.00 0.00 57.03 56.52 1wfr h ASP 80 Cb 1.18 0.00 -0.33 0.00 0.22 0.00 0.00 39.33 40.40 1wfr h ASP 80 CO 0.28 0.00 -0.59 -0.36 -1.72 0.00 0.00 179.24 176.85 1wfr s PHE 81 N -4.74 -0.24 -0.03 4.55 0.08 -1.04 -2.24 117.98 114.32 1wfr s PHE 81 Ca -0.05 0.67 0.03 0.00 0.12 0.00 0.00 56.93 57.70 1wfr s PHE 81 Cb 0.16 -0.14 0.00 0.00 -0.57 0.00 0.00 43.02 42.47 1wfr s PHE 81 CO 0.58 -0.26 -0.10 0.08 -0.10 0.00 0.00 175.22 175.42 1wfr s VAL 82 N 1.94 0.85 -0.08 -0.44 1.01 -1.26 0.41 120.40 122.82 1wfr s VAL 82 Ca -0.02 -0.39 -0.00 0.00 0.00 0.00 0.00 61.98 61.57 1wfr s VAL 82 Cb -0.12 -0.75 0.02 0.00 0.00 0.00 0.00 36.38 35.54 1wfr s VAL 82 CO -0.07 0.26 -0.04 -0.63 0.00 0.00 0.00 175.10 174.63 1wfr s ILE 83 N 0.20 0.64 -0.12 2.22 1.01 -0.67 -0.34 121.20 124.13 1wfr s ILE 83 Ca -0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 60.65 60.52 1wfr s ILE 83 Cb -0.09 -0.71 -0.02 0.00 0.01 0.00 0.00 42.46 41.64 1wfr s ILE 83 CO 0.01 0.29 -0.08 -0.70 0.00 0.00 0.00 174.94 174.45 1wfr s GLU 84 N 1.59 3.31 0.13 2.79 2.12 -0.11 0.03 118.70 128.55 1wfr s GLU 84 Ca 0.00 -0.60 -0.24 0.00 0.36 0.00 0.00 54.97 54.49 1wfr s GLU 84 Cb -0.13 -2.71 0.07 0.00 0.26 0.00 0.00 34.13 31.62 1wfr s GLU 84 CO -0.04 0.34 0.67 0.00 -0.54 0.00 0.00 175.26 175.69 1wfr s ALA 85 N 0.05 -1.63 0.42 6.30 0.00 -1.21 -2.88 121.76 122.82 1wfr s ALA 85 Ca -0.02 0.55 -0.23 0.00 0.00 0.00 0.00 51.96 52.25 1wfr s ALA 85 Cb -0.14 0.79 -0.11 0.00 0.00 0.00 0.00 23.12 23.65 1wfr s ALA 85 CO 0.03 -0.77 0.81 -0.25 0.00 0.00 0.00 175.76 175.58 1wfr n ASP 86 N -0.36 0.30 -0.27 0.00 8.00 -1.26 -1.96 116.55 121.00 1wfr n ASP 86 Ca -0.14 0.98 -0.05 0.00 0.71 0.00 0.00 54.79 56.29 1wfr n ASP 86 Cb 0.64 -1.24 0.06 0.00 -0.02 0.00 0.00 41.12 40.56 1wfr n ASP 86 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 1wfr h LEU 87 N 1.19 0.91 -1.70 0.64 5.85 -1.92 -1.93 115.31 118.36 1wfr h LEU 87 Ca -0.42 -0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.32 1wfr h LEU 87 Cb 1.37 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 42.14 1wfr h LEU 87 CO 0.55 0.72 0.36 0.00 -0.34 0.00 0.00 178.44 179.72 1wfr h ALA 88 N 1.23 2.04 0.01 1.25 0.00 -1.98 -0.68 119.26 121.14 1wfr h ALA 88 Ca 0.27 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.96 1wfr h ALA 88 Cb -0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1wfr h ALA 88 CO -0.05 -0.16 -0.92 1.15 0.00 0.00 0.00 179.25 179.27 1wfr h THR 89 N 0.34 1.46 0.12 0.00 2.02 -1.71 -3.29 112.91 111.85 1wfr h THR 89 Ca 0.24 -2.59 -0.01 0.00 0.77 0.00 0.00 66.41 64.83 1wfr h THR 89 Cb 0.50 2.47 0.00 0.00 -1.74 0.00 0.00 68.15 69.39 1wfr h THR 89 CO -0.06 0.76 -0.06 -0.50 0.37 0.00 0.00 175.52 176.03 1wfr h TRP 90 N 0.15 -0.15 -1.30 3.16 -0.00 -0.66 -3.03 115.95 114.13 1wfr h TRP 90 Ca -0.06 -0.00 0.38 0.00 -0.00 0.00 0.00 58.89 59.21 1wfr h TRP 90 Cb 1.55 0.05 -0.08 0.00 -0.00 0.00 0.00 29.16 30.68 1wfr h TRP 90 CO 0.04 0.24 0.89 1.96 -0.00 0.00 0.00 178.44 181.57 1wfr h GLN 91 N -0.56 0.12 0.40 0.49 4.20 -1.34 -1.37 115.11 117.05 1wfr h GLN 91 Ca -0.02 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 1wfr h GLN 91 Cb 0.45 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.20 1wfr h GLN 91 CO 0.03 0.08 -0.22 0.93 -0.67 0.00 0.00 178.83 178.97 1wfr h GLU 92 N 0.12 -0.55 -0.60 1.46 4.39 -1.60 0.22 114.58 118.02 1wfr h GLU 92 Ca 0.69 0.04 0.17 0.00 0.34 0.00 0.00 59.36 60.60 1wfr h GLU 92 Cb 2.37 0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 31.12 1wfr h GLU 92 CO -0.18 -0.37 0.52 -0.24 -1.16 0.00 0.00 179.01 177.58 1wfr h VAL 93 N -0.57 0.46 0.00 3.13 3.04 -1.34 0.66 116.25 121.63 1wfr h VAL 93 Ca -0.05 0.00 -0.10 0.00 -1.01 0.00 0.00 66.70 65.54 1wfr h VAL 93 Cb 0.45 0.61 -0.01 0.00 -2.01 0.00 0.00 31.29 30.32 1wfr h VAL 93 CO 0.07 0.00 -0.52 0.25 -1.01 0.00 0.00 177.57 176.36 1wfr h LEU 94 N 0.00 0.00 0.08 3.16 7.12 -0.98 -3.28 115.31 121.41 1wfr h LEU 94 Ca 0.28 0.00 -0.27 0.00 0.13 0.00 0.00 57.88 58.02 1wfr h LEU 94 Cb 1.33 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.45 1wfr h LEU 94 CO -0.00 0.44 -1.32 -0.33 -0.13 0.00 0.00 178.44 177.09 1wfr h GLU 95 N 0.00 0.17 0.00 1.25 4.39 0.36 -3.40 114.58 117.35 1wfr h GLU 95 Ca -0.02 -0.30 0.00 0.00 0.34 0.00 0.00 59.36 59.39 1wfr h GLU 95 Cb 1.35 0.11 0.00 0.00 -0.10 0.00 0.00 28.75 30.11 1wfr h GLU 95 CO 0.05 1.07 0.00 0.41 -1.16 0.00 0.00 179.01 179.38 1wfr n GLY 96 N 1.54 1.37 0.12 -3.84 0.00 -0.33 -5.00 105.19 99.04 1wfr n GLY 96 Ca -0.10 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.78 1wfr n GLY 96 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wfr n ARG 97 N -0.35 0.68 -3.66 1.61 5.12 -1.14 -5.00 116.66 113.91 1wfr n ARG 97 Ca 0.00 0.13 -0.25 0.00 -1.93 0.00 0.00 57.85 55.81 1wfr n ARG 97 Cb 0.00 -1.58 0.01 0.00 -1.16 0.00 0.00 32.46 29.73 1wfr n ARG 97 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 1wfr n LEU 98 N -3.10 0.00 -4.12 0.55 7.99 -1.22 -4.93 117.00 112.17 1wfr n LEU 98 Ca -0.36 -2.78 -0.15 0.00 -0.01 0.00 0.00 56.01 52.71 1wfr n LEU 98 Cb 1.06 -0.11 -0.11 0.00 -0.11 0.00 0.00 43.42 44.15 1wfr n LEU 98 CO 0.37 -0.61 -0.42 -1.61 -1.51 0.00 0.00 177.39 173.61 1wfr s GLU 99 N -4.31 0.68 0.11 3.23 8.01 -1.26 -4.24 118.70 120.91 1wfr s GLU 99 Ca 0.36 -0.89 -0.14 0.00 0.01 0.00 0.00 54.97 54.31 1wfr s GLU 99 Cb -0.03 -0.50 -0.08 0.00 -4.31 0.00 0.00 34.13 29.22 1wfr s GLU 99 CO 0.23 0.10 1.43 -1.00 0.01 0.00 0.00 175.26 176.03 1wfr h PRO 100 N 4.26 0.74 0.14 0.39 0.13 -1.92 -0.92 132.00 134.82 1wfr h PRO 100 Ca -0.38 -0.39 -0.35 0.00 -0.87 0.00 0.00 66.00 64.01 1wfr h PRO 100 Cb 1.20 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1wfr h PRO 100 CO 0.43 1.01 -1.88 -0.07 -0.23 0.00 0.00 178.00 177.26 1wfr h LEU 101 N 0.50 0.45 -1.18 1.56 4.07 -1.96 -3.25 115.31 115.50 1wfr h LEU 101 Ca 0.05 -0.86 -0.08 0.00 0.08 0.00 0.00 57.88 57.07 1wfr h LEU 101 Cb 0.87 -0.15 -0.01 0.00 1.08 0.00 0.00 40.66 42.45 1wfr h LEU 101 CO 0.07 1.76 -0.32 -1.28 -1.08 0.00 0.00 178.44 177.59 1wfr h SER 102 N 0.08 0.15 -0.16 -0.43 0.87 -1.95 -2.04 113.55 110.07 1wfr h SER 102 Ca -0.38 -0.05 -0.09 0.00 -1.23 0.00 0.00 61.79 60.04 1wfr h SER 102 Cb 2.05 -0.04 -0.00 0.00 -0.44 0.00 0.00 62.40 63.97 1wfr h SER 102 CO 0.12 0.47 -0.25 0.00 -0.53 0.00 0.00 176.83 176.64 1wfr h ALA 103 N 1.54 0.25 0.00 6.23 0.00 -1.30 0.04 119.26 126.02 1wfr h ALA 103 Ca 0.02 -0.38 -0.04 0.00 0.00 0.00 0.00 54.91 54.50 1wfr h ALA 103 Cb 0.64 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1wfr h ALA 103 CO 0.05 0.23 -0.20 1.37 0.00 0.00 0.00 179.25 180.69 1wfr h LEU 104 N 0.09 0.00 0.15 0.00 8.10 -1.56 0.29 115.31 122.38 1wfr h LEU 104 Ca 0.02 0.00 -0.32 0.00 0.11 0.00 0.00 57.88 57.68 1wfr h LEU 104 Cb 0.82 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.04 1wfr h LEU 104 CO 0.06 0.20 -1.60 0.24 -4.11 0.00 0.00 178.44 173.23 1wfr h MET 105 N 0.00 0.32 0.00 0.17 2.86 -1.27 -3.30 114.93 113.70 1wfr h MET 105 Ca -0.00 -0.55 0.00 0.00 -2.06 0.00 0.00 59.70 57.09 1wfr h MET 105 Cb 0.54 0.20 0.00 0.00 0.06 0.00 0.00 31.60 32.41 1wfr h MET 105 CO 0.03 1.21 0.00 0.00 1.06 0.00 0.00 176.91 179.20 1wfr h ARG 106 N 0.09 0.00 0.00 1.72 3.08 -0.78 -3.46 114.38 115.02 1wfr h ARG 106 Ca -0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.77 1wfr h ARG 106 Cb 2.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.11 1wfr h ARG 106 CO 0.18 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.49 1wfr n GLY 107 N 0.15 1.48 0.24 0.04 0.00 -0.81 -5.04 105.19 101.25 1wfr n GLY 107 Ca 0.01 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.84 1wfr n GLY 107 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wfr n LEU 108 N 0.00 2.14 0.00 0.99 4.77 0.94 -5.03 117.00 120.82 1wfr n LEU 108 Ca 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 56.01 56.08 1wfr n LEU 108 Cb 0.00 -0.66 0.00 0.00 -2.33 0.00 0.00 43.42 40.43 1wfr n LEU 108 CO 0.00 0.61 0.00 0.18 -1.33 0.00 0.00 177.39 176.85 1wfr n LEU 109 N -3.58 0.00 -3.15 2.23 4.77 -1.16 -4.75 117.00 111.36 1wfr n LEU 109 Ca -0.39 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 55.63 1wfr n LEU 109 Cb 0.83 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.91 1wfr n LEU 109 CO 0.10 -0.36 0.25 -0.70 -1.33 0.00 0.00 177.39 175.35 1wfr s GLU 110 N -1.22 0.47 -0.22 3.23 2.12 -1.14 -4.83 118.70 117.12 1wfr s GLU 110 Ca 0.00 0.71 -0.28 0.00 0.36 0.00 0.00 54.97 55.77 1wfr s GLU 110 Cb 0.00 0.38 0.00 0.00 0.26 0.00 0.00 34.13 34.77 1wfr s GLU 110 CO 0.00 -0.62 0.97 -1.17 -0.54 0.00 0.00 175.26 173.90 1wfr s LEU 111 N 2.88 4.12 -0.22 2.70 2.96 -1.26 -0.94 118.68 128.92 1wfr s LEU 111 Ca 0.15 1.30 -0.16 0.00 -0.22 0.00 0.00 54.13 55.20 1wfr s LEU 111 Cb -0.12 -3.44 -0.18 0.00 0.50 0.00 0.00 46.19 42.95 1wfr s LEU 111 CO -0.21 -0.59 0.06 0.29 -1.32 0.00 0.00 176.35 174.58 1wfr n LYS 112 N 6.03 0.61 -2.01 1.98 5.02 0.53 -4.98 118.16 125.34 1wfr n LYS 112 Ca 0.10 0.42 -0.19 0.00 -2.02 0.00 0.00 58.31 56.61 1wfr n LYS 112 Cb 0.47 -1.66 0.10 0.00 -0.02 0.00 0.00 35.03 33.92 1wfr n LYS 112 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1wfr n LYS 113 N -4.15 -0.13 0.00 1.97 4.01 -1.20 -4.95 118.16 113.71 1wfr n LYS 113 Ca -0.39 -2.02 0.00 0.00 -0.51 0.00 0.00 58.31 55.39 1wfr n LYS 113 Cb 0.82 -0.61 0.00 0.00 -0.51 0.00 0.00 35.03 34.73 1wfr n LYS 113 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1wfr n GLY 114 N -1.08 0.63 3.31 0.72 0.00 -0.95 -4.39 105.19 103.44 1wfr n GLY 114 Ca 0.13 -0.56 -0.13 0.00 0.00 0.00 0.00 46.02 45.46 1wfr n GLY 114 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1wfr s THR 115 N 0.00 0.06 0.50 2.61 -1.32 -1.26 -5.02 115.64 111.21 1wfr s THR 115 Ca 0.00 -0.46 0.19 0.00 -1.21 0.00 0.00 61.69 60.21 1wfr s THR 115 Cb 0.00 -0.90 0.26 0.00 -1.51 0.00 0.00 72.50 70.35 1wfr s THR 115 CO 0.00 -0.25 2.12 -0.29 -2.21 0.00 0.00 174.62 173.98 1wfr h ILE 116 N 3.16 0.91 0.00 5.08 2.10 -1.97 -1.25 117.51 125.54 1wfr h ILE 116 Ca -0.31 -0.23 0.00 0.00 1.08 0.00 0.00 64.86 65.40 1wfr h ILE 116 Cb 1.20 1.13 0.00 0.00 -1.09 0.00 0.00 36.82 38.06 1wfr h ILE 116 CO 0.43 0.06 0.02 0.00 -1.08 0.00 0.00 178.15 177.59 1wfr h ALA 117 N 1.93 1.02 -0.01 0.18 0.00 -2.01 0.28 119.26 120.65 1wfr h ALA 117 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wfr h ALA 117 Cb 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1wfr h ALA 117 CO 0.01 -0.02 -0.14 0.00 0.00 0.00 0.00 179.25 179.10 1wfr n ALA 118 N -1.82 2.84 0.28 0.00 0.00 -0.47 -3.56 120.51 117.77 1wfr n ALA 118 Ca -0.02 -0.36 0.03 0.00 0.00 0.00 0.00 53.44 53.09 1wfr n ALA 118 Cb 0.06 -1.22 0.03 0.00 0.00 0.00 0.00 19.45 18.32 1wfr n ALA 118 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wfr n LEU 119 N -0.56 1.53 0.06 0.00 4.77 0.95 -4.64 117.00 119.13 1wfr n LEU 119 Ca 0.15 -0.99 -0.15 0.00 -0.03 0.00 0.00 56.01 54.99 1wfr n LEU 119 Cb 0.32 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.31 1wfr n LEU 119 CO 0.23 0.32 0.51 0.00 -1.33 0.00 0.00 177.39 177.11 1wfr h ALA 120 N 1.29 -0.93 -0.10 -1.18 0.00 -1.57 -1.73 119.26 115.04 1wfr h ALA 120 Ca 0.00 -0.09 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 1wfr h ALA 120 Cb 0.27 0.91 -0.01 0.00 0.00 0.00 0.00 17.79 18.96 1wfr h ALA 120 CO 0.00 -1.07 -0.46 -1.00 0.00 0.00 0.00 179.25 176.72 1wfr h PRO 121 N -0.64 0.25 -1.97 0.00 0.13 -1.85 -3.21 132.00 124.72 1wfr h PRO 121 Ca 0.01 -0.13 -0.71 0.00 -0.87 0.00 0.00 66.00 64.30 1wfr h PRO 121 Cb 0.67 0.00 -0.25 0.00 0.13 0.00 0.00 31.00 31.56 1wfr h PRO 121 CO -0.31 0.67 0.92 0.66 -0.23 0.00 0.00 178.00 179.70 1wfr n TYR 122 N -3.99 2.68 0.57 1.56 4.01 -0.96 -4.44 117.16 116.60 1wfr n TYR 122 Ca -0.02 -2.25 0.11 0.00 -0.16 0.00 0.00 57.90 55.58 1wfr n TYR 122 Cb 0.52 -1.24 0.01 0.00 -0.31 0.00 0.00 39.34 38.32 1wfr n TYR 122 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1wfr n ALA 123 N -0.24 3.43 0.00 -0.72 0.00 -0.69 -4.23 120.51 118.06 1wfr n ALA 123 Ca 0.53 -0.41 -0.18 0.00 0.00 0.00 0.00 53.44 53.37 1wfr n ALA 123 Cb 0.31 -0.96 -0.14 0.00 0.00 0.00 0.00 19.45 18.66 1wfr n ALA 123 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1wfr n GLN 124 N -1.96 0.73 -0.22 0.00 6.02 -1.26 -4.04 117.38 116.65 1wfr n GLN 124 Ca 0.02 0.27 0.31 0.00 -0.01 0.00 0.00 57.00 57.59 1wfr n GLN 124 Cb 0.44 -1.73 0.61 0.00 1.02 0.00 0.00 30.24 30.57 1wfr n GLN 124 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wfr h ALA 125 N 0.30 2.91 -0.52 -1.58 0.00 -1.83 0.12 119.26 118.66 1wfr h ALA 125 Ca -0.39 -0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.59 1wfr h ALA 125 Cb 2.03 0.08 -0.09 0.00 0.00 0.00 0.00 17.79 19.81 1wfr h ALA 125 CO 0.09 -1.55 -0.04 0.00 0.00 0.00 0.00 179.25 177.75 1wfr h ALA 126 N 0.94 0.46 0.00 0.00 0.00 -1.80 0.44 119.26 119.30 1wfr h ALA 126 Ca 0.49 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.57 1wfr h ALA 126 Cb 2.52 0.31 0.00 0.00 0.00 0.00 0.00 17.79 20.62 1wfr h ALA 126 CO -0.01 -0.40 0.30 1.96 0.00 0.00 0.00 179.25 181.10 1wfr h GLN 127 N 0.08 0.00 0.00 0.00 4.20 -1.04 -1.52 115.11 116.84 1wfr h GLN 127 Ca 0.26 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.97 1wfr h GLN 127 Cb 0.41 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.19 1wfr h GLN 127 CO -0.47 0.00 -0.29 0.39 -0.67 0.00 0.00 178.83 177.79 1wfr n GLU 128 N -2.80 0.21 -0.33 1.46 -0.58 0.14 -3.44 120.64 115.30 1wfr n GLU 128 Ca -0.02 0.29 0.16 0.00 -0.42 0.00 0.00 57.16 57.17 1wfr n GLU 128 Cb 0.35 -1.10 0.32 0.00 -0.57 0.00 0.00 31.44 30.44 1wfr n GLU 128 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1wfr h LEU 129 N -0.45 -0.34 -0.62 -4.62 3.38 -0.99 0.93 115.31 112.60 1wfr h LEU 129 Ca 0.00 0.27 -0.11 0.00 0.09 0.00 0.00 57.88 58.12 1wfr h LEU 129 Cb 0.29 0.44 -0.02 0.00 0.09 0.00 0.00 40.66 41.46 1wfr h LEU 129 CO 0.00 -0.34 -0.13 1.62 0.09 0.00 0.00 178.44 179.68 1wfr h VAL 130 N 0.03 1.27 0.19 1.22 3.04 -1.50 -1.07 116.25 119.44 1wfr h VAL 130 Ca 0.61 -1.27 0.01 0.00 -1.01 0.00 0.00 66.70 65.05 1wfr h VAL 130 Cb 1.31 1.02 -0.04 0.00 -2.01 0.00 0.00 31.29 31.57 1wfr h VAL 130 CO -0.87 0.44 -0.43 0.50 -1.01 0.00 0.00 177.57 176.21 1wfr h LYS 131 N 0.84 -0.69 -0.32 4.17 3.64 0.85 -2.39 116.57 122.67 1wfr h LYS 131 Ca 0.13 0.05 -0.09 0.00 -1.27 0.00 0.00 60.65 59.46 1wfr h LYS 131 Cb 0.68 0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.64 1wfr h LYS 131 CO 0.05 -0.46 -0.20 0.28 -2.27 0.00 0.00 179.45 176.86 1wfr h VAL 132 N -0.71 1.26 -1.26 2.00 2.07 -1.39 -2.94 116.25 115.27 1wfr h VAL 132 Ca 0.00 -1.22 0.40 0.00 0.82 0.00 0.00 66.70 66.71 1wfr h VAL 132 Cb 0.71 1.23 -0.12 0.00 -1.52 0.00 0.00 31.29 31.58 1wfr h VAL 132 CO -0.20 0.40 0.81 0.00 0.02 0.00 0.00 177.57 178.60 1wfr h ALA 133 N 1.26 2.63 0.10 1.67 0.00 -0.66 0.42 119.26 124.69 1wfr h ALA 133 Ca 0.08 0.10 -0.21 0.00 0.00 0.00 0.00 54.91 54.88 1wfr h ALA 133 Cb 0.63 0.17 0.02 0.00 0.00 0.00 0.00 17.79 18.61 1wfr h ALA 133 CO 0.04 -1.22 -0.90 0.00 0.00 0.00 0.00 179.25 177.18 1wfr h ARG 134 N 0.14 0.43 -1.35 0.00 3.08 -1.38 -3.27 114.38 112.03 1wfr h ARG 134 Ca 0.77 -0.60 0.40 0.00 0.07 0.00 0.00 59.98 60.62 1wfr h ARG 134 Cb 2.35 0.20 -0.08 0.00 0.08 0.00 0.00 29.97 32.52 1wfr h ARG 134 CO -0.39 1.25 0.93 0.93 -1.07 0.00 0.00 179.97 181.62 1wfr h GLU 135 N -0.10 0.09 0.03 0.04 5.08 -0.20 0.21 114.58 119.73 1wfr h GLU 135 Ca -0.14 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.21 1wfr h GLU 135 Cb 1.65 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.88 1wfr h GLU 135 CO 0.17 0.06 -0.01 0.28 -1.00 0.00 0.00 179.01 178.51 1wfr h VAL 136 N 0.10 1.32 -1.51 3.13 2.07 -1.54 -3.37 116.25 116.46 1wfr h VAL 136 Ca 0.71 -1.16 -0.69 0.00 0.82 0.00 0.00 66.70 66.38 1wfr h VAL 136 Cb 2.51 2.09 -0.13 0.00 -1.52 0.00 0.00 31.29 34.24 1wfr h VAL 136 CO -0.17 0.29 1.66 0.00 0.02 0.00 0.00 177.57 179.37 1wfr s ALA 137 N -4.16 3.45 -0.08 1.67 0.00 0.73 -4.76 121.76 118.60 1wfr s ALA 137 Ca -0.16 -2.94 -0.25 0.00 0.00 0.00 0.00 51.96 48.61 1wfr s ALA 137 Cb 0.01 -4.39 -0.28 0.00 0.00 0.00 0.00 23.12 18.46 1wfr s ALA 137 CO 0.65 -3.14 0.86 0.77 0.00 0.00 0.00 175.76 174.90 1wfr h SER 138 N 7.93 0.26 0.00 0.00 0.02 -1.74 -3.47 113.55 116.55 1wfr h SER 138 Ca 0.33 -0.96 0.00 0.00 -0.84 0.00 0.00 61.79 60.33 1wfr h SER 138 Cb 0.91 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.37 1wfr h SER 138 CO 1.34 1.20 0.00 0.61 -1.14 0.00 0.00 176.83 178.84 1wfr n GLY 139 N 1.59 -1.88 3.56 -3.77 0.00 -1.26 -4.50 105.19 98.93 1wfr n GLY 139 Ca -0.12 0.77 -0.28 0.00 0.00 0.00 0.00 46.02 46.40 1wfr n GLY 139 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wfr s PRO 140 N 0.50 2.56 0.09 1.61 0.04 -1.26 -4.43 135.00 134.11 1wfr s PRO 140 Ca 0.00 -0.21 -0.29 0.00 0.04 0.00 0.00 61.00 60.54 1wfr s PRO 140 Cb 0.00 -5.00 -0.05 0.00 0.04 0.00 0.00 34.50 29.48 1wfr s PRO 140 CO 0.00 -3.32 0.94 -1.54 0.04 0.00 0.00 177.00 173.12 1wfr s SER 141 N 8.05 7.46 0.06 6.66 1.04 -1.26 -5.05 113.70 130.65 1wfr s SER 141 Ca 0.70 1.74 0.04 0.00 0.48 0.00 0.00 55.95 58.91 1wfr s SER 141 Cb -0.07 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.44 1wfr s SER 141 CO 0.01 -0.07 -0.01 -0.55 0.98 0.00 0.00 173.24 173.59 1wfr s SER 142 N 0.09 4.96 0.00 7.02 0.15 -1.26 -5.01 113.70 119.65 1wfr s SER 142 Ca 0.46 -0.15 0.00 0.00 0.70 0.00 0.00 55.95 56.97 1wfr s SER 142 Cb -0.23 -1.19 0.00 0.00 -1.71 0.00 0.00 66.02 62.89 1wfr s SER 142 CO 0.29 0.21 0.00 0.61 1.20 0.00 0.00 173.24 175.55