#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wjp s SER 2 N 0.00 0.02 0.02 1.61 1.04 -1.26 -5.19 113.70 109.94 1wjp s SER 2 Ca 0.00 -0.97 -0.28 0.00 0.48 0.00 0.00 55.95 55.18 1wjp s SER 2 Cb 0.00 0.73 0.10 0.00 0.10 0.00 0.00 66.02 66.95 1wjp s SER 2 CO 0.00 -1.41 0.84 -0.55 0.98 0.00 0.00 173.24 173.10 1wjp s SER 3 N -3.03 -0.40 0.00 7.02 0.15 -1.26 -5.19 113.70 111.00 1wjp s SER 3 Ca 0.17 -0.00 0.00 0.00 0.70 0.00 0.00 55.95 56.82 1wjp s SER 3 Cb -0.04 0.42 0.00 0.00 -1.71 0.00 0.00 66.02 64.69 1wjp s SER 3 CO 0.11 -0.68 0.00 0.61 1.20 0.00 0.00 173.24 174.48 1wjp n GLY 4 N -0.27 1.62 3.46 9.45 0.00 -1.26 -5.18 105.19 113.01 1wjp n GLY 4 Ca -0.10 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.04 1wjp n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wjp s SER 5 N 0.00 -0.56 -0.28 1.61 0.01 -1.26 -5.17 113.70 108.05 1wjp s SER 5 Ca 0.00 0.87 -0.23 0.00 1.31 0.00 0.00 55.95 57.89 1wjp s SER 5 Cb 0.00 0.86 0.12 0.00 0.21 0.00 0.00 66.02 67.21 1wjp s SER 5 CO 0.00 -0.36 0.97 -0.55 0.41 0.00 0.00 173.24 173.71 1wjp s SER 6 N -0.40 -0.52 0.00 2.44 0.15 -1.26 -5.17 113.70 108.95 1wjp s SER 6 Ca -0.05 0.96 0.00 0.00 0.70 0.00 0.00 55.95 57.56 1wjp s SER 6 Cb -0.03 1.02 0.00 0.00 -1.71 0.00 0.00 66.02 65.30 1wjp s SER 6 CO 0.04 -0.16 0.00 0.61 1.20 0.00 0.00 173.24 174.93 1wjp n GLY 7 N 2.56 3.18 3.49 9.45 0.00 -1.26 -5.19 105.19 117.41 1wjp n GLY 7 Ca -0.14 -0.02 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 1wjp n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wjp s ALA 8 N -0.35 0.29 -0.28 4.61 0.00 -1.26 -5.18 121.76 119.60 1wjp s ALA 8 Ca 0.00 -1.20 -0.23 0.00 0.00 0.00 0.00 51.96 50.53 1wjp s ALA 8 Cb 0.00 1.15 0.08 0.00 0.00 0.00 0.00 23.12 24.36 1wjp s ALA 8 CO 0.00 -0.79 0.77 -1.12 0.00 0.00 0.00 175.76 174.63 1wjp s SER 9 N -3.10 -0.74 1.21 0.00 0.01 -1.26 -5.18 113.70 104.65 1wjp s SER 9 Ca 0.28 1.35 -0.20 0.00 1.31 0.00 0.00 55.95 58.69 1wjp s SER 9 Cb 0.01 1.35 0.29 0.00 0.21 0.00 0.00 66.02 67.88 1wjp s SER 9 CO 0.12 -0.23 1.11 -2.16 0.41 0.00 0.00 173.24 172.50 1wjp s PRO 10 N 0.69 -1.30 -0.23 12.44 0.04 -1.26 -5.09 135.00 140.28 1wjp s PRO 10 Ca -0.02 -0.10 -0.18 0.00 0.04 0.00 0.00 61.00 60.75 1wjp s PRO 10 Cb -0.05 -1.59 0.06 0.00 0.04 0.00 0.00 34.50 32.97 1wjp s PRO 10 CO -0.06 -3.76 0.59 0.08 0.04 0.00 0.00 177.00 173.89 1wjp s VAL 11 N -3.01 -0.00 0.85 -0.36 1.01 -1.26 -5.16 120.40 112.47 1wjp s VAL 11 Ca 0.71 0.02 -0.14 0.00 0.00 0.00 0.00 61.98 62.57 1wjp s VAL 11 Cb -0.09 -0.84 0.02 0.00 0.00 0.00 0.00 36.38 35.47 1wjp s VAL 11 CO 0.56 0.01 0.56 -1.84 0.00 0.00 0.00 175.10 174.38 1wjp n GLU 12 N 3.39 -0.02 -3.60 2.72 -0.00 -1.26 -5.02 120.64 116.84 1wjp n GLU 12 Ca -0.17 0.05 -0.05 0.00 -0.00 0.00 0.00 57.16 56.99 1wjp n GLU 12 Cb 0.57 -1.93 -0.03 0.00 -0.00 0.00 0.00 31.44 30.05 1wjp n GLU 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 1wjp s ASN 13 N -1.84 -0.16 1.09 -1.84 2.20 -1.26 -5.17 114.94 107.97 1wjp s ASN 13 Ca 0.62 0.07 -0.13 0.00 -0.94 0.00 0.00 52.86 52.48 1wjp s ASN 13 Cb -0.27 0.15 0.21 0.00 -2.00 0.00 0.00 41.25 39.33 1wjp s ASN 13 CO 0.62 -0.21 0.81 2.29 -2.94 0.00 0.00 177.10 177.66 1wjp n LYS 14 N 0.19 -1.71 -1.54 3.55 2.85 -1.26 -4.77 118.16 115.48 1wjp n LYS 14 Ca -0.02 -0.46 -0.51 0.00 -1.05 0.00 0.00 58.31 56.27 1wjp n LYS 14 Cb 0.58 -2.10 -0.07 0.00 -0.65 0.00 0.00 35.03 32.80 1wjp n LYS 14 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1wjp n GLU 15 N -4.01 1.30 -4.26 -1.58 4.71 -1.26 -4.94 120.64 110.60 1wjp n GLU 15 Ca 0.05 0.41 -0.20 0.00 -0.01 0.00 0.00 57.16 57.41 1wjp n GLU 15 Cb 0.55 -2.45 -0.13 0.00 -1.01 0.00 0.00 31.44 28.40 1wjp n GLU 15 CO 0.00 0.00 0.00 0.54 0.09 0.00 0.00 177.13 177.76 1wjp s VAL 16 N 6.15 1.19 -0.55 2.62 0.11 -1.26 -5.11 120.40 123.55 1wjp s VAL 16 Ca 1.05 -1.22 -0.20 0.00 -2.93 0.00 0.00 61.98 58.68 1wjp s VAL 16 Cb -0.85 -1.11 0.07 0.00 -1.53 0.00 0.00 36.38 32.96 1wjp s VAL 16 CO 0.52 -0.11 0.70 -0.31 -3.33 0.00 0.00 175.10 172.57 1wjp s TYR 17 N -1.09 2.99 0.09 1.54 2.02 -1.26 -4.98 117.35 116.65 1wjp s TYR 17 Ca 0.00 -0.64 -0.04 0.00 -0.37 0.00 0.00 57.07 56.02 1wjp s TYR 17 Cb -0.09 -3.79 -0.05 0.00 -0.40 0.00 0.00 41.96 37.63 1wjp s TYR 17 CO 0.02 -1.19 0.30 -0.65 -1.57 0.00 0.00 175.55 172.47 1wjp s GLN 18 N 2.84 3.56 0.23 -0.62 -0.21 -1.26 0.11 119.66 124.31 1wjp s GLN 18 Ca 0.15 -0.18 -0.30 0.00 0.02 0.00 0.00 55.36 55.05 1wjp s GLN 18 Cb -0.20 -2.96 -0.09 0.00 1.00 0.00 0.00 33.01 30.76 1wjp s GLN 18 CO 0.10 0.55 1.17 0.00 -2.12 0.00 0.00 175.29 175.00 1wjp n ARG 20 N 1.89 1.67 0.00 0.00 5.12 -1.26 -0.35 116.66 123.73 1wjp n ARG 20 Ca 0.02 -0.64 0.00 0.00 -1.93 0.00 0.00 57.85 55.31 1wjp n ARG 20 Cb 0.44 -1.56 0.00 0.00 -1.16 0.00 0.00 32.46 30.18 1wjp n ARG 20 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 1wjp n LEU 21 N 0.14 1.03 0.00 0.55 4.77 -1.26 -4.87 117.00 117.36 1wjp n LEU 21 Ca 0.07 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.05 1wjp n LEU 21 Cb 0.51 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 1wjp n LEU 21 CO 0.08 0.10 0.03 0.00 -1.33 0.00 0.00 177.39 176.27 1wjp n ASN 23 N -0.76 -2.68 -4.57 0.00 4.13 0.52 -4.95 115.26 106.96 1wjp n ASN 23 Ca 0.00 -0.46 -0.35 0.00 1.68 0.00 0.00 54.58 55.45 1wjp n ASN 23 Cb 0.00 -4.01 -0.11 0.00 -1.54 0.00 0.00 39.78 34.13 1wjp n ASN 23 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1wjp s ALA 24 N -3.27 3.31 0.10 5.41 0.00 -1.26 -4.67 121.76 121.39 1wjp s ALA 24 Ca 0.09 -0.88 -0.31 0.00 0.00 0.00 0.00 51.96 50.85 1wjp s ALA 24 Cb -0.04 -1.97 -0.11 0.00 0.00 0.00 0.00 23.12 21.01 1wjp s ALA 24 CO 0.56 -0.06 1.84 1.63 0.00 0.00 0.00 175.76 179.73 1wjp n LYS 25 N 4.03 2.74 -1.98 0.00 5.02 -1.26 -2.05 118.16 124.66 1wjp n LYS 25 Ca -0.16 1.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.95 1wjp n LYS 25 Cb 0.52 -2.89 0.09 0.00 -0.02 0.00 0.00 35.03 32.73 1wjp n LYS 25 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1wjp n LEU 26 N 5.79 0.00 -0.00 -0.35 7.99 0.12 -4.98 117.00 125.56 1wjp n LEU 26 Ca 0.18 -1.49 0.08 0.00 -0.01 0.00 0.00 56.01 54.78 1wjp n LEU 26 Cb 0.37 -0.49 -0.12 0.00 -0.11 0.00 0.00 43.42 43.07 1wjp n LEU 26 CO 0.67 -0.88 -0.44 -0.24 -1.51 0.00 0.00 177.39 174.99 1wjp n SER 27 N -2.98 0.94 -3.60 -1.43 2.88 -1.26 -4.68 113.62 103.48 1wjp n SER 27 Ca 0.12 -0.36 -0.04 0.00 -1.33 0.00 0.00 58.87 57.26 1wjp n SER 27 Cb 0.43 1.47 -0.02 0.00 -0.75 0.00 0.00 64.21 65.34 1wjp n SER 27 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wjp s SER 28 N -3.43 -0.17 0.28 -3.46 0.01 -1.26 -5.00 113.70 100.67 1wjp s SER 28 Ca -0.01 -0.08 0.02 0.00 1.31 0.00 0.00 55.95 57.18 1wjp s SER 28 Cb 0.12 0.24 0.65 0.00 0.21 0.00 0.00 66.02 67.23 1wjp s SER 28 CO 0.71 -0.41 1.73 0.25 0.41 0.00 0.00 173.24 175.93 1wjp h LEU 29 N 2.00 0.44 0.91 2.44 5.85 -1.96 -2.14 115.31 122.84 1wjp h LEU 29 Ca -0.19 0.12 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 1wjp h LEU 29 Cb 1.20 0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.30 1wjp h LEU 29 CO 0.26 0.11 -0.49 0.25 -0.34 0.00 0.00 178.44 178.23 1wjp h LEU 30 N 0.51 -1.19 -1.80 2.25 5.85 -2.00 -2.06 115.31 116.87 1wjp h LEU 30 Ca 0.52 0.05 0.43 0.00 0.84 0.00 0.00 57.88 59.72 1wjp h LEU 30 Cb 0.88 0.33 -0.06 0.00 0.37 0.00 0.00 40.66 42.18 1wjp h LEU 30 CO -0.45 -0.79 1.17 -0.08 -0.34 0.00 0.00 178.44 177.95 1wjp h GLU 31 N -1.28 0.00 0.17 1.25 4.57 -1.79 0.28 114.58 117.78 1wjp h GLU 31 Ca -0.12 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.05 1wjp h GLU 31 Cb 1.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.59 1wjp h GLU 31 CO 0.17 0.00 -0.08 0.37 -1.18 0.00 0.00 179.01 178.29 1wjp h GLN 32 N 0.00 -0.22 0.00 1.92 4.15 -1.06 0.29 115.11 120.19 1wjp h GLN 32 Ca 0.70 0.02 -0.01 0.00 0.77 0.00 0.00 58.65 60.12 1wjp h GLN 32 Cb 3.02 0.05 -0.00 0.00 0.21 0.00 0.00 27.48 30.76 1wjp h GLN 32 CO -0.01 0.19 -0.05 0.78 -1.93 0.00 0.00 178.83 177.81 1wjp h GLY 33 N -0.89 0.00 0.00 2.39 0.00 -0.12 -2.61 103.07 101.85 1wjp h GLY 33 Ca -0.02 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.16 1wjp h GLY 33 CO 0.04 0.00 -0.93 1.76 0.00 0.00 0.00 176.54 177.41 1wjp h SER 34 N 0.00 0.00 -0.21 0.19 0.02 -1.10 -3.35 113.55 109.10 1wjp h SER 34 Ca -0.00 -0.41 0.06 0.00 -0.84 0.00 0.00 61.79 60.60 1wjp h SER 34 Cb 0.14 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.67 1wjp h SER 34 CO 0.01 1.24 0.54 -0.74 -1.14 0.00 0.00 176.83 176.74 1wjp h HIS 35 N -1.00 0.00 0.00 3.45 6.17 -0.34 0.82 115.15 124.24 1wjp h HIS 35 Ca -0.23 0.00 -0.14 0.00 0.71 0.00 0.00 60.37 60.72 1wjp h HIS 35 Cb 1.05 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 30.96 1wjp h HIS 35 CO 0.04 0.00 -0.65 0.93 0.71 0.00 0.00 177.93 178.95 1wjp h GLU 36 N 0.00 0.00 -0.48 5.26 5.08 -1.60 0.79 114.58 123.63 1wjp h GLU 36 Ca 0.10 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.37 1wjp h GLU 36 Cb 1.18 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 1wjp h GLU 36 CO -0.00 0.65 -0.06 0.07 -1.00 0.00 0.00 179.01 178.68 1wjp h ARG 37 N 0.00 0.89 0.07 2.33 0.11 0.51 -2.48 114.38 115.81 1wjp h ARG 37 Ca -0.01 -0.31 -0.29 0.00 0.10 0.00 0.00 59.98 59.47 1wjp h ARG 37 Cb 1.19 -0.07 -0.02 0.00 1.11 0.00 0.00 29.97 32.18 1wjp h ARG 37 CO 0.09 0.96 -1.48 1.37 0.10 0.00 0.00 179.97 181.00 1wjp h LEU 38 N 0.74 0.24 0.00 0.08 -0.00 -1.54 -3.25 115.31 111.58 1wjp h LEU 38 Ca 0.13 -0.34 0.00 0.00 -0.00 0.00 0.00 57.88 57.67 1wjp h LEU 38 Cb 0.59 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 41.17 1wjp h LEU 38 CO 0.04 1.29 0.00 0.00 -0.00 0.00 0.00 178.44 179.77 1wjp n ARG 40 N -0.62 1.81 -0.10 0.00 1.74 -0.94 -4.48 116.66 114.08 1wjp n ARG 40 Ca 0.05 0.02 -0.10 0.00 -0.77 0.00 0.00 57.85 57.04 1wjp n ARG 40 Cb 0.02 -1.21 -0.16 0.00 -1.02 0.00 0.00 32.46 30.10 1wjp n ARG 40 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1wjp n ASN 41 N -2.48 0.12 -0.29 0.55 6.94 -1.16 -4.57 115.26 114.38 1wjp n ASN 41 Ca -0.15 -0.00 -0.07 0.00 -0.02 0.00 0.00 54.58 54.33 1wjp n ASN 41 Cb 0.74 0.96 -0.07 0.00 -2.36 0.00 0.00 39.78 39.05 1wjp n ASN 41 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1wjp n ALA 42 N -2.75 -0.44 -3.88 -2.53 0.00 0.43 -3.53 120.51 107.82 1wjp n ALA 42 Ca -0.33 0.58 -0.30 0.00 0.00 0.00 0.00 53.44 53.39 1wjp n ALA 42 Cb 1.15 -0.08 -0.15 0.00 0.00 0.00 0.00 19.45 20.37 1wjp n ALA 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wjp s ALA 43 N -5.28 2.29 -0.31 0.00 0.00 -1.23 -4.50 121.76 112.73 1wjp s ALA 43 Ca -0.08 -2.18 0.03 0.00 0.00 0.00 0.00 51.96 49.73 1wjp s ALA 43 Cb 0.07 -1.82 0.09 0.00 0.00 0.00 0.00 23.12 21.46 1wjp s ALA 43 CO 0.42 -1.70 0.01 0.08 0.00 0.00 0.00 175.76 174.57 1wjp s VAL 44 N 1.17 2.06 -0.04 0.00 1.01 -1.23 -0.93 120.40 122.45 1wjp s VAL 44 Ca 0.11 -2.00 -0.30 0.00 0.00 0.00 0.00 61.98 59.79 1wjp s VAL 44 Cb -0.19 -2.42 -0.07 0.00 0.00 0.00 0.00 36.38 33.70 1wjp s VAL 44 CO -0.15 -0.43 1.86 0.00 0.00 0.00 0.00 175.10 176.38 1wjp n PRO 46 N 7.52 0.49 -0.06 0.00 -0.04 -1.26 0.86 135.00 142.50 1wjp n PRO 46 Ca 0.20 0.00 -0.06 0.00 -0.04 0.00 0.00 63.50 63.59 1wjp n PRO 46 Cb 0.42 -1.19 -0.02 0.00 -0.04 0.00 0.00 33.50 32.67 1wjp n PRO 46 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1wjp n TYR 47 N -0.69 0.00 0.87 0.54 4.01 -1.26 -4.73 117.16 115.89 1wjp n TYR 47 Ca 0.05 0.00 0.09 0.00 -0.16 0.00 0.00 57.90 57.88 1wjp n TYR 47 Cb 0.02 -0.36 -0.11 0.00 -0.31 0.00 0.00 39.34 38.58 1wjp n TYR 47 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1wjp n SER 49 N -1.50 -2.62 -3.06 0.00 2.88 0.25 -5.01 113.62 104.56 1wjp n SER 49 Ca 0.03 -0.31 -0.16 0.00 -1.33 0.00 0.00 58.87 57.10 1wjp n SER 49 Cb 0.32 -2.87 0.12 0.00 -0.75 0.00 0.00 64.21 61.02 1wjp n SER 49 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1wjp n LEU 50 N -2.67 0.00 -3.37 2.46 4.77 -1.23 -4.79 117.00 112.17 1wjp n LEU 50 Ca -0.11 -0.80 -0.12 0.00 -0.03 0.00 0.00 56.01 54.95 1wjp n LEU 50 Cb 0.57 -0.57 -0.09 0.00 -2.33 0.00 0.00 43.42 41.01 1wjp n LEU 50 CO 0.32 -1.06 -0.11 -0.13 -1.33 0.00 0.00 177.39 175.08 1wjp s ARG 51 N -4.60 0.34 0.39 3.23 0.52 -1.23 -3.58 118.95 114.02 1wjp s ARG 51 Ca 0.42 0.22 0.08 0.00 -0.52 0.00 0.00 55.73 55.93 1wjp s ARG 51 Cb -0.01 -0.59 -0.02 0.00 0.52 0.00 0.00 34.95 34.85 1wjp s ARG 51 CO 0.29 -0.84 0.36 -0.06 0.02 0.00 0.00 175.30 175.08 1wjp s PHE 52 N 2.47 2.76 0.03 -0.53 0.40 -0.10 -4.98 117.98 118.03 1wjp s PHE 52 Ca 0.10 -0.44 -0.18 0.00 -0.60 0.00 0.00 56.93 55.81 1wjp s PHE 52 Cb -0.14 -2.08 -0.21 0.00 0.51 0.00 0.00 43.02 41.10 1wjp s PHE 52 CO -0.23 -0.05 1.16 0.35 0.70 0.00 0.00 175.22 177.16 1wjp h PHE 53 N 1.08 0.71 -2.97 0.36 3.57 -1.89 -3.26 116.94 114.53 1wjp h PHE 53 Ca -0.42 -0.36 -0.62 0.00 3.53 0.00 0.00 57.97 60.10 1wjp h PHE 53 Cb 1.26 -0.09 -0.17 0.00 2.79 0.00 0.00 35.95 39.74 1wjp h PHE 53 CO 0.52 1.16 -0.80 -1.12 -2.23 0.00 0.00 178.31 175.84 1wjp s SER 54 N -6.80 3.35 0.51 0.41 0.01 -1.26 -4.70 113.70 105.22 1wjp s SER 54 Ca -0.13 -0.91 0.30 0.00 1.31 0.00 0.00 55.95 56.52 1wjp s SER 54 Cb 0.05 -0.25 1.24 0.00 0.21 0.00 0.00 66.02 67.27 1wjp s SER 54 CO 0.84 0.07 1.95 1.55 0.41 0.00 0.00 173.24 178.06 1wjp h PRO 55 N 2.97 0.00 -0.30 12.44 0.13 -1.89 -3.04 132.00 142.31 1wjp h PRO 55 Ca -0.44 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.53 1wjp h PRO 55 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 1wjp h PRO 55 CO 0.51 0.10 -0.43 1.49 -0.23 0.00 0.00 178.00 179.44 1wjp h GLU 56 N 0.00 0.82 -0.77 0.86 4.81 -1.95 -2.83 114.58 115.51 1wjp h GLU 56 Ca -0.00 -0.48 0.01 0.00 -0.13 0.00 0.00 59.36 58.75 1wjp h GLU 56 Cb 0.57 0.04 -0.04 0.00 0.63 0.00 0.00 28.75 29.95 1wjp h GLU 56 CO 0.01 1.12 0.51 -0.07 -0.73 0.00 0.00 179.01 179.85 1wjp h LEU 57 N 0.59 0.88 0.42 1.64 3.38 -1.96 -2.95 115.31 117.31 1wjp h LEU 57 Ca 0.03 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 1wjp h LEU 57 Cb 1.03 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.56 1wjp h LEU 57 CO 0.10 0.64 -0.20 0.50 0.09 0.00 0.00 178.44 179.57 1wjp h LYS 58 N 1.04 -0.54 -0.92 1.13 3.11 -1.59 -2.60 116.57 116.20 1wjp h LYS 58 Ca 0.28 0.04 0.20 0.00 -2.81 0.00 0.00 60.65 58.35 1wjp h LYS 58 Cb -0.12 0.12 -0.17 0.00 -1.00 0.00 0.00 32.23 31.06 1wjp h LYS 58 CO -0.06 -0.33 -0.18 1.96 -2.81 0.00 0.00 179.45 178.03 1wjp h GLN 59 N -0.62 0.01 -0.22 1.90 4.20 -1.34 0.39 115.11 119.44 1wjp h GLN 59 Ca -0.06 -0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.66 1wjp h GLN 59 Cb 0.46 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.23 1wjp h GLN 59 CO 0.09 0.00 0.13 0.93 -0.67 0.00 0.00 178.83 179.32 1wjp h GLU 60 N 0.01 0.27 0.67 1.46 4.39 -1.37 -3.03 114.58 116.97 1wjp h GLU 60 Ca 0.46 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 60.12 1wjp h GLU 60 Cb 0.75 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.34 1wjp h GLU 60 CO -0.93 0.18 -0.42 1.25 -1.16 0.00 0.00 179.01 177.93 1wjp h HIS 61 N 0.27 -1.10 -0.79 4.33 -0.00 0.03 -2.94 115.15 114.95 1wjp h HIS 61 Ca 0.08 -0.01 0.13 0.00 -0.00 0.00 0.00 60.37 60.57 1wjp h HIS 61 Cb -0.02 0.39 -0.13 0.00 -0.00 0.00 0.00 27.41 27.66 1wjp h HIS 61 CO -0.07 -0.63 -0.29 0.39 -0.00 0.00 0.00 177.93 177.33 1wjp n GLU 62 N -5.55 -0.17 -0.34 5.26 1.02 0.38 0.22 120.64 121.46 1wjp n GLU 62 Ca -0.13 1.21 0.10 0.00 -0.02 0.00 0.00 57.16 58.32 1wjp n GLU 62 Cb 0.44 -1.80 0.28 0.00 -0.02 0.00 0.00 31.44 30.33 1wjp n GLU 62 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1wjp h SER 63 N 0.00 0.73 -0.51 1.62 0.87 -1.40 0.61 113.55 115.47 1wjp h SER 63 Ca 0.29 0.09 -0.18 0.00 -1.23 0.00 0.00 61.79 60.76 1wjp h SER 63 Cb 0.49 -0.04 -0.11 0.00 -0.44 0.00 0.00 62.40 62.30 1wjp h SER 63 CO -0.79 0.29 0.13 2.29 -0.53 0.00 0.00 176.83 178.22 1wjp n LYS 64 N -4.78 2.70 -2.49 2.24 2.85 0.60 -4.96 118.16 114.32 1wjp n LYS 64 Ca 0.21 -3.05 -0.43 0.00 -1.05 0.00 0.00 58.31 53.99 1wjp n LYS 64 Cb 0.50 -1.98 -0.02 0.00 -0.65 0.00 0.00 35.03 32.88 1wjp n LYS 64 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1wjp h GLU 66 N 9.88 0.54 0.00 0.00 4.11 -1.87 0.54 114.58 127.78 1wjp h GLU 66 Ca -0.25 -0.03 -0.06 0.00 0.07 0.00 0.00 59.36 59.09 1wjp h GLU 66 Cb 1.08 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.20 1wjp h GLU 66 CO 1.11 0.36 -0.26 1.88 0.07 0.00 0.00 179.01 182.17 1wjp h TYR 67 N 0.56 0.00 -0.68 2.06 -1.99 -1.94 -3.22 116.97 111.76 1wjp h TYR 67 Ca 0.55 0.00 0.08 0.00 2.00 0.00 0.00 58.73 61.36 1wjp h TYR 67 Cb 1.15 0.00 -0.10 0.00 2.00 0.00 0.00 36.73 39.77 1wjp h TYR 67 CO -0.00 0.26 -0.53 -0.22 -0.00 0.00 0.00 178.16 177.67 1wjp h LYS 68 N 0.00 -0.20 -0.03 4.88 1.63 -0.22 1.51 116.57 124.14 1wjp h LYS 68 Ca -0.00 0.01 -0.03 0.00 -0.85 0.00 0.00 60.65 59.78 1wjp h LYS 68 Cb 0.58 0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.25 1wjp h LYS 68 CO 0.03 -0.13 -0.12 1.57 -3.45 0.00 0.00 179.45 177.35 1wjp h LYS 69 N -0.21 0.05 0.00 1.90 2.10 -1.67 -0.81 116.57 117.93 1wjp h LYS 69 Ca 0.14 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.79 1wjp h LYS 69 Cb 0.53 -0.01 0.00 0.00 -0.90 0.00 0.00 32.23 31.85 1wjp h LYS 69 CO -0.75 0.17 -0.11 1.28 -2.00 0.00 0.00 179.45 178.04 1wjp n LEU 70 N -4.37 0.44 -4.44 7.07 4.77 0.17 -4.66 117.00 115.97 1wjp n LEU 70 Ca -0.02 0.46 -0.44 0.00 -0.03 0.00 0.00 56.01 55.98 1wjp n LEU 70 Cb 0.21 -0.37 -0.07 0.00 -2.33 0.00 0.00 43.42 40.85 1wjp n LEU 70 CO 0.36 -0.07 0.23 -0.89 -1.33 0.00 0.00 177.39 175.69 1wjp s THR 71 N -3.06 4.99 -0.92 -5.08 2.01 0.47 -1.19 115.64 112.86 1wjp s THR 71 Ca 0.12 -0.57 -0.25 0.00 0.31 0.00 0.00 61.69 61.30 1wjp s THR 71 Cb 0.16 -4.21 -0.19 0.00 0.01 0.00 0.00 72.50 68.27 1wjp s THR 71 CO 0.59 -0.67 2.22 0.00 -0.69 0.00 0.00 174.62 176.07 1wjp h LEU 73 N 21.96 0.00 0.61 0.00 3.38 -1.87 0.18 115.31 139.58 1wjp h LEU 73 Ca 0.00 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1wjp h LEU 73 Cb 1.00 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.76 1wjp h LEU 73 CO 1.02 0.00 -0.30 -0.08 0.09 0.00 0.00 178.44 179.17 1wjp h GLU 74 N 0.00 -0.79 -1.08 1.13 4.22 -1.96 -3.36 114.58 112.73 1wjp h GLU 74 Ca 0.06 0.05 -0.41 0.00 0.08 0.00 0.00 59.36 59.14 1wjp h GLU 74 Cb 1.53 0.18 -0.41 0.00 0.50 0.00 0.00 28.75 30.56 1wjp h GLU 74 CO -0.00 -0.50 -1.08 0.00 -2.18 0.00 0.00 179.01 175.25 1wjp n MET 76 N -0.21 -0.76 -3.79 0.00 2.81 0.42 -4.86 117.12 110.73 1wjp n MET 76 Ca 0.17 -0.07 -0.36 0.00 -1.81 0.00 0.00 57.70 55.63 1wjp n MET 76 Cb 0.78 -1.55 -0.12 0.00 -0.71 0.00 0.00 33.22 31.63 1wjp n MET 76 CO 0.00 0.00 0.00 0.50 1.51 0.00 0.00 175.97 177.98 1wjp s ARG 77 N -6.00 2.04 0.39 0.03 3.52 -1.09 -4.85 118.95 113.00 1wjp s ARG 77 Ca 0.14 -1.76 -0.19 0.00 -0.13 0.00 0.00 55.73 53.80 1wjp s ARG 77 Cb -0.08 -3.55 -0.10 0.00 -1.56 0.00 0.00 34.95 29.66 1wjp s ARG 77 CO 0.57 -1.03 0.87 0.99 -0.81 0.00 0.00 175.30 175.90 1wjp s THR 78 N 1.15 4.50 0.37 4.11 2.01 -1.26 0.02 115.64 126.55 1wjp s THR 78 Ca 0.07 1.28 0.04 0.00 0.31 0.00 0.00 61.69 63.39 1wjp s THR 78 Cb -0.22 -3.61 -0.01 0.00 0.01 0.00 0.00 72.50 68.67 1wjp s THR 78 CO -0.04 -0.28 0.13 0.49 -0.69 0.00 0.00 174.62 174.23 1wjp n PHE 79 N -0.56 0.15 0.48 4.92 3.01 -0.34 -4.93 117.46 120.20 1wjp n PHE 79 Ca 0.06 -2.37 0.12 0.00 1.01 0.00 0.00 57.45 56.26 1wjp n PHE 79 Cb 0.54 -0.01 0.07 0.00 -0.01 0.00 0.00 39.48 40.07 1wjp n PHE 79 CO 0.00 0.00 0.00 0.36 1.01 0.00 0.00 176.76 178.13 1wjp n LYS 80 N -0.84 0.35 -3.50 -1.08 0.00 -1.26 -4.92 118.16 106.90 1wjp n LYS 80 Ca -0.06 0.04 -0.12 0.00 -0.00 0.00 0.00 58.31 58.18 1wjp n LYS 80 Cb 0.56 -1.66 -0.03 0.00 -0.00 0.00 0.00 35.03 33.89 1wjp n LYS 80 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1wjp s SER 81 N -4.27 -0.45 0.09 -5.58 0.15 -1.26 -5.06 113.70 97.33 1wjp s SER 81 Ca 0.04 -0.09 -0.15 0.00 0.70 0.00 0.00 55.95 56.44 1wjp s SER 81 Cb 0.13 0.55 -0.09 0.00 -1.71 0.00 0.00 66.02 64.90 1wjp s SER 81 CO 0.77 -0.91 1.41 0.77 1.20 0.00 0.00 173.24 176.47 1wjp h SER 82 N 2.17 0.72 -0.96 5.45 4.64 -1.93 -2.78 113.55 120.87 1wjp h SER 82 Ca -0.34 -0.48 0.01 0.00 -0.47 0.00 0.00 61.79 60.52 1wjp h SER 82 Cb 1.29 -0.20 -0.05 0.00 -0.31 0.00 0.00 62.40 63.12 1wjp h SER 82 CO 0.41 1.06 0.63 0.15 -0.87 0.00 0.00 176.83 178.21 1wjp h PHE 83 N 0.40 1.20 0.82 4.77 3.57 -1.98 0.14 116.94 125.86 1wjp h PHE 83 Ca 0.04 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.53 1wjp h PHE 83 Cb 0.86 -0.41 0.01 0.00 2.79 0.00 0.00 35.95 39.21 1wjp h PHE 83 CO 0.07 0.74 -0.39 1.03 -2.23 0.00 0.00 178.31 177.53 1wjp h SER 84 N 1.28 -0.93 -0.80 0.41 0.87 -1.96 -3.10 113.55 109.32 1wjp h SER 84 Ca 0.36 0.02 0.08 0.00 -1.23 0.00 0.00 61.79 61.02 1wjp h SER 84 Cb -0.12 0.24 -0.07 0.00 -0.44 0.00 0.00 62.40 62.01 1wjp h SER 84 CO -0.09 -0.61 0.46 -0.29 -0.53 0.00 0.00 176.83 175.78 1wjp h ILE 85 N -1.21 0.95 -1.00 2.23 2.10 -1.39 -1.93 117.51 117.26 1wjp h ILE 85 Ca -0.11 -0.28 0.38 0.00 1.08 0.00 0.00 64.86 65.93 1wjp h ILE 85 Cb 0.86 0.07 -0.18 0.00 -1.09 0.00 0.00 36.82 36.48 1wjp h ILE 85 CO 0.19 0.15 0.45 -0.25 -1.08 0.00 0.00 178.15 177.60 1wjp h TRP 86 N 0.81 0.68 -0.18 2.19 7.01 -0.89 1.85 115.95 127.42 1wjp h TRP 86 Ca 0.37 0.05 -0.11 0.00 2.11 0.00 0.00 58.89 61.30 1wjp h TRP 86 Cb 0.29 -0.13 -0.01 0.00 -2.10 0.00 0.00 29.16 27.20 1wjp h TRP 86 CO -0.06 -0.43 -0.38 0.00 -2.79 0.00 0.00 178.44 174.78 1wjp h ARG 87 N 0.04 0.40 0.00 2.65 2.47 -1.36 0.46 114.38 119.04 1wjp h ARG 87 Ca 0.79 -0.19 -0.04 0.00 -1.26 0.00 0.00 59.98 59.28 1wjp h ARG 87 Cb 1.99 -0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 30.30 1wjp h ARG 87 CO -0.77 0.73 -0.17 1.25 0.56 0.00 0.00 179.97 181.56 1wjp h HIS 88 N 0.34 0.00 0.00 3.04 -0.00 0.28 0.67 115.15 119.48 1wjp h HIS 88 Ca 0.03 0.00 -0.08 0.00 -0.00 0.00 0.00 60.37 60.33 1wjp h HIS 88 Cb 0.82 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.22 1wjp h HIS 88 CO 0.02 0.17 -1.79 1.04 -0.00 0.00 0.00 177.93 177.38 1wjp n GLN 89 N -3.41 0.65 -0.02 5.26 6.02 -0.54 -2.80 117.38 122.53 1wjp n GLN 89 Ca -0.00 -0.05 -0.02 0.00 -0.01 0.00 0.00 57.00 56.91 1wjp n GLN 89 Cb 0.36 -1.62 -0.13 0.00 1.02 0.00 0.00 30.24 29.88 1wjp n GLN 89 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1wjp n VAL 90 N -2.49 1.07 -0.04 5.09 0.31 0.12 0.23 118.33 122.62 1wjp n VAL 90 Ca -0.08 -0.72 -0.21 0.00 -0.01 0.00 0.00 64.34 63.32 1wjp n VAL 90 Cb 0.69 -0.54 -0.13 0.00 -0.91 0.00 0.00 33.84 32.94 1wjp n VAL 90 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1wjp n GLU 91 N -2.74 0.71 -0.03 5.55 1.02 0.23 -3.42 120.64 121.95 1wjp n GLU 91 Ca -0.16 0.29 -0.02 0.00 -0.02 0.00 0.00 57.16 57.24 1wjp n GLU 91 Cb 0.91 -1.67 -0.01 0.00 -0.02 0.00 0.00 31.44 30.65 1wjp n GLU 91 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1wjp n VAL 92 N -3.61 0.69 0.17 2.62 0.31 -1.12 -4.49 118.33 112.90 1wjp n VAL 92 Ca -0.35 0.36 0.04 0.00 -0.01 0.00 0.00 64.34 64.38 1wjp n VAL 92 Cb 0.98 -1.94 0.24 0.00 -0.91 0.00 0.00 33.84 32.22 1wjp n VAL 92 CO 0.00 0.00 0.00 0.45 -1.32 0.00 0.00 176.83 175.96 1wjp h HIS 93 N -0.49 0.00 -5.84 3.52 3.86 -1.51 -3.48 115.15 111.21 1wjp h HIS 93 Ca 0.00 0.00 -0.36 0.00 -1.16 0.00 0.00 60.37 58.85 1wjp h HIS 93 Cb 0.25 0.00 0.12 0.00 1.06 0.00 0.00 27.41 28.85 1wjp h HIS 93 CO -0.11 0.44 -0.84 0.09 0.86 0.00 0.00 177.93 178.37 1wjp n ASN 94 N -3.47 -3.55 -3.99 2.45 3.02 0.64 -4.90 115.26 105.46 1wjp n ASN 94 Ca 0.00 -0.78 -0.32 0.00 -0.03 0.00 0.00 54.58 53.45 1wjp n ASN 94 Cb 0.58 -4.49 -0.10 0.00 -0.61 0.00 0.00 39.78 35.15 1wjp n ASN 94 CO 0.00 0.00 0.00 -1.10 -2.62 0.00 0.00 177.26 173.54 1wjp s GLN 95 N -5.41 2.62 -1.06 3.52 -0.21 0.13 -4.91 119.66 114.35 1wjp s GLN 95 Ca 0.21 -3.11 -0.22 0.00 0.02 0.00 0.00 55.36 52.26 1wjp s GLN 95 Cb -0.04 -3.60 0.02 0.00 1.00 0.00 0.00 33.01 30.39 1wjp s GLN 95 CO 0.78 -1.24 1.65 0.54 -2.12 0.00 0.00 175.29 174.90 1wjp s ASN 96 N -0.62 6.16 0.52 5.90 4.22 -1.26 -4.70 114.94 125.15 1wjp s ASN 96 Ca 0.23 -1.48 0.03 0.00 -2.14 0.00 0.00 52.86 49.50 1wjp s ASN 96 Cb -0.11 -2.57 0.00 0.00 1.28 0.00 0.00 41.25 39.85 1wjp s ASN 96 CO -0.11 -1.83 0.13 0.20 -2.04 0.00 0.00 177.10 173.45 1wjp s ASN 97 N 5.62 4.29 -0.44 3.54 -0.87 -1.26 -5.04 114.94 120.78 1wjp s ASN 97 Ca 0.54 -1.51 -0.41 0.00 -1.57 0.00 0.00 52.86 49.91 1wjp s ASN 97 Cb -0.01 0.46 -0.17 0.00 -0.02 0.00 0.00 41.25 41.51 1wjp s ASN 97 CO -0.03 -0.92 1.43 0.23 -2.57 0.00 0.00 177.10 175.24 1wjp n MET 98 N -1.42 0.00 -4.86 -0.60 2.81 -1.26 -4.92 117.12 106.88 1wjp n MET 98 Ca -0.13 0.00 -0.33 0.00 -1.81 0.00 0.00 57.70 55.43 1wjp n MET 98 Cb 0.66 -1.31 -0.13 0.00 -0.71 0.00 0.00 33.22 31.73 1wjp n MET 98 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1wjp s ALA 99 N 2.79 2.70 0.75 3.04 0.00 -1.26 -5.12 121.76 124.66 1wjp s ALA 99 Ca 0.93 -0.98 -0.11 0.00 0.00 0.00 0.00 51.96 51.80 1wjp s ALA 99 Cb -1.31 -0.99 0.05 0.00 0.00 0.00 0.00 23.12 20.87 1wjp s ALA 99 CO 0.71 0.56 1.10 -1.25 0.00 0.00 0.00 175.76 176.87 1wjp s PRO 100 N -0.76 2.36 -0.16 0.00 0.04 -1.26 -5.04 135.00 130.17 1wjp s PRO 100 Ca 0.12 1.22 -0.04 0.00 0.04 0.00 0.00 61.00 62.33 1wjp s PRO 100 Cb -0.11 -1.91 -0.03 0.00 0.04 0.00 0.00 34.50 32.50 1wjp s PRO 100 CO 0.01 -1.57 -0.02 -0.08 0.04 0.00 0.00 177.00 175.38 1wjp s THR 101 N -2.78 3.98 -0.27 1.26 -1.32 -1.26 -5.00 115.64 110.25 1wjp s THR 101 Ca 0.62 -0.32 -0.09 0.00 -1.21 0.00 0.00 61.69 60.69 1wjp s THR 101 Cb -0.18 -2.76 -0.14 0.00 -1.51 0.00 0.00 72.50 67.92 1wjp s THR 101 CO 0.53 0.48 -0.31 -1.54 -2.21 0.00 0.00 174.62 171.57 1wjp n SER 102 N 3.61 1.97 0.00 8.08 3.41 -1.26 -5.12 113.62 124.31 1wjp n SER 102 Ca -0.17 0.19 0.00 0.00 -0.26 0.00 0.00 58.87 58.63 1wjp n SER 102 Cb 0.52 -0.70 0.00 0.00 -0.26 0.00 0.00 64.21 63.78 1wjp n SER 102 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wjp n GLY 103 N 1.57 3.92 3.70 5.00 0.00 -1.26 -5.07 105.19 113.04 1wjp n GLY 103 Ca -0.52 -1.31 -0.42 0.00 0.00 0.00 0.00 46.02 43.77 1wjp n GLY 103 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wjp s PRO 104 N -5.27 4.30 -0.06 1.61 0.04 -1.26 -4.99 135.00 129.37 1wjp s PRO 104 Ca 0.00 2.03 -0.31 0.00 0.04 0.00 0.00 61.00 62.77 1wjp s PRO 104 Cb 0.00 -3.44 0.11 0.00 0.04 0.00 0.00 34.50 31.21 1wjp s PRO 104 CO 0.00 -0.52 0.98 0.45 0.04 0.00 0.00 177.00 177.95 1wjp s SER 105 N 1.60 -0.30 -0.27 6.66 0.15 -1.26 -5.18 113.70 115.10 1wjp s SER 105 Ca 0.65 0.00 -0.20 0.00 0.70 0.00 0.00 55.95 57.10 1wjp s SER 105 Cb -0.34 0.31 0.07 0.00 -1.71 0.00 0.00 66.02 64.36 1wjp s SER 105 CO 0.29 -0.51 0.68 -0.55 1.20 0.00 0.00 173.24 174.35 1wjp s SER 106 N -2.39 -0.82 0.00 5.45 0.15 -1.26 -5.28 113.70 109.55 1wjp s SER 106 Ca 0.06 1.44 0.00 0.00 0.70 0.00 0.00 55.95 58.15 1wjp s SER 106 Cb -0.01 1.38 0.00 0.00 -1.71 0.00 0.00 66.02 65.68 1wjp s SER 106 CO -0.08 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 174.73