#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pk4 s ASP 0 N 0.00 5.21 0.15 1.08 2.15 -1.26 -5.02 116.67 118.98 2pk4 s ASP 0 Ca 0.00 -3.16 0.03 0.00 0.43 0.00 0.00 52.55 49.85 2pk4 s ASP 0 Cb 0.00 -1.81 -0.01 0.00 -0.30 0.00 0.00 42.92 40.80 2pk4 s ASP 0 CO 0.00 -0.28 0.11 0.00 -0.17 0.00 0.00 175.17 174.82 2pk4 s TYR 2 N -2.48 1.17 -0.50 0.00 -0.85 0.29 -4.85 117.35 110.13 2pk4 s TYR 2 Ca 0.15 -1.35 0.04 0.00 -0.52 0.00 0.00 57.07 55.38 2pk4 s TYR 2 Cb 0.01 -0.48 0.13 0.00 0.38 0.00 0.00 41.96 42.00 2pk4 s TYR 2 CO 0.11 -0.75 0.26 -1.01 -1.52 0.00 0.00 175.55 172.64 2pk4 s HIS 3 N -3.96 2.89 0.00 -3.49 3.76 -1.26 -3.23 115.29 110.00 2pk4 s HIS 3 Ca 0.37 -3.00 0.00 0.00 -0.15 0.00 0.00 55.06 52.28 2pk4 s HIS 3 Cb 0.05 -2.59 0.00 0.00 1.11 0.00 0.00 32.58 31.15 2pk4 s HIS 3 CO 0.15 -0.75 0.00 0.41 -0.85 0.00 0.00 174.74 173.70 2pk4 n GLY 4 N 3.18 1.87 0.10 -2.22 0.00 -1.26 -4.13 105.19 102.74 2pk4 n GLY 4 Ca 0.06 -0.24 0.09 0.00 0.00 0.00 0.00 46.02 45.94 2pk4 n GLY 4 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2pk4 n ASP 5 N 4.92 1.09 -0.78 1.61 5.68 -1.26 -4.73 116.55 123.09 2pk4 n ASP 5 Ca 0.00 -1.05 -0.10 0.00 -0.50 0.00 0.00 54.79 53.14 2pk4 n ASP 5 Cb 0.00 0.88 -0.04 0.00 -1.14 0.00 0.00 41.12 40.82 2pk4 n ASP 5 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2pk4 n GLY 6 N 1.40 1.10 0.26 6.12 0.00 -1.26 -3.13 105.19 109.69 2pk4 n GLY 6 Ca 0.05 -0.25 0.15 0.00 0.00 0.00 0.00 46.02 45.97 2pk4 n GLY 6 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 2pk4 h GLN 7 N 0.09 0.00 0.00 1.61 4.20 -1.92 -2.84 115.11 116.26 2pk4 h GLN 7 Ca -0.21 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.39 2pk4 h GLN 7 Cb 0.87 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.63 2pk4 h GLN 7 CO 0.31 0.05 -0.51 0.66 -0.67 0.00 0.00 178.83 178.67 2pk4 h SER 8 N 0.00 0.00 -4.05 1.46 4.64 -1.93 -3.44 113.55 110.23 2pk4 h SER 8 Ca -0.00 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.77 2pk4 h SER 8 Cb 0.60 0.00 0.14 0.00 -0.31 0.00 0.00 62.40 62.83 2pk4 h SER 8 CO 0.01 0.51 0.62 -0.47 -0.87 0.00 0.00 176.83 176.62 2pk4 s TYR 9 N -3.83 2.25 0.00 4.77 5.04 -1.07 -4.93 117.35 119.57 2pk4 s TYR 9 Ca -0.02 1.36 0.00 0.00 -2.44 0.00 0.00 57.07 55.97 2pk4 s TYR 9 Cb 0.13 -3.83 0.00 0.00 0.35 0.00 0.00 41.96 38.61 2pk4 s TYR 9 CO 0.74 -3.00 0.27 0.54 -1.34 0.00 0.00 175.55 172.76 2pk4 n ARG 10 N -1.03 0.00 -0.56 4.97 5.12 -1.26 -4.90 116.66 119.00 2pk4 n ARG 10 Ca 0.10 -0.25 -0.29 0.00 -1.93 0.00 0.00 57.85 55.48 2pk4 n ARG 10 Cb 0.45 -0.24 0.26 0.00 -1.16 0.00 0.00 32.46 31.77 2pk4 n ARG 10 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 2pk4 s GLY 11 N -0.03 1.49 -0.34 -0.13 0.00 -1.26 -4.97 107.32 102.09 2pk4 s GLY 11 Ca 0.00 -0.49 0.06 0.00 0.00 0.00 0.00 44.72 44.29 2pk4 s GLY 11 CO 0.00 0.35 1.31 -1.30 0.00 0.00 0.00 173.10 173.46 2pk4 n THR 12 N -5.16 2.66 -2.79 0.90 -2.24 -1.26 -4.73 114.28 101.66 2pk4 n THR 12 Ca 0.07 -3.99 -0.42 0.00 -2.27 0.00 0.00 64.05 57.45 2pk4 n THR 12 Cb 0.57 -1.09 -0.03 0.00 -2.10 0.00 0.00 70.33 67.67 2pk4 n THR 12 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 2pk4 s SER 13 N -3.34 7.14 -0.15 3.42 0.15 -1.26 -4.93 113.70 114.74 2pk4 s SER 13 Ca 0.52 1.39 0.24 0.00 0.70 0.00 0.00 55.95 58.81 2pk4 s SER 13 Cb 0.42 -2.51 0.48 0.00 -1.71 0.00 0.00 66.02 62.70 2pk4 s SER 13 CO 0.03 -0.38 1.14 -1.54 1.20 0.00 0.00 173.24 173.69 2pk4 n SER 14 N 4.83 1.34 -3.96 5.45 3.41 -1.26 -1.33 113.62 122.09 2pk4 n SER 14 Ca 0.06 -2.03 -0.16 0.00 -0.26 0.00 0.00 58.87 56.48 2pk4 n SER 14 Cb 0.49 -0.40 -0.15 0.00 -0.26 0.00 0.00 64.21 63.89 2pk4 n SER 14 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2pk4 s THR 15 N -2.19 0.44 1.06 6.66 -4.23 -1.26 -1.32 115.64 114.79 2pk4 s THR 15 Ca 0.30 -0.23 -0.12 0.00 -1.18 0.00 0.00 61.69 60.46 2pk4 s THR 15 Cb 0.35 -0.38 0.23 0.00 1.34 0.00 0.00 72.50 74.04 2pk4 s THR 15 CO -0.10 0.13 1.07 -0.89 -0.54 0.00 0.00 174.62 174.29 2pk4 s THR 16 N -0.07 2.14 0.33 3.99 2.01 0.66 -1.33 115.64 123.38 2pk4 s THR 16 Ca 0.01 0.05 0.15 0.00 0.31 0.00 0.00 61.69 62.21 2pk4 s THR 16 Cb -0.03 -2.23 0.12 0.00 0.01 0.00 0.00 72.50 70.36 2pk4 s THR 16 CO -0.00 -0.06 1.83 0.00 -0.69 0.00 0.00 174.62 175.69 2pk4 h THR 17 N -2.24 1.12 -0.68 -0.82 1.03 -1.32 -2.46 112.91 107.55 2pk4 h THR 17 Ca -0.56 -1.29 0.00 0.00 -0.01 0.00 0.00 66.41 64.56 2pk4 h THR 17 Cb 1.32 1.72 0.00 0.00 -1.07 0.00 0.00 68.15 70.11 2pk4 h THR 17 CO 0.51 0.35 0.00 0.35 -0.01 0.00 0.00 175.52 176.72 2pk4 n THR 18 N -3.92 1.15 -1.71 0.00 -2.24 -1.26 -4.89 114.28 101.42 2pk4 n THR 18 Ca -0.02 -1.04 -0.03 0.00 -2.27 0.00 0.00 64.05 60.69 2pk4 n THR 18 Cb 0.42 0.43 -0.01 0.00 -2.10 0.00 0.00 70.33 69.07 2pk4 n THR 18 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2pk4 n GLY 19 N 1.44 0.38 3.90 3.38 0.00 -0.92 -5.06 105.19 108.30 2pk4 n GLY 19 Ca 0.23 -0.83 -0.33 0.00 0.00 0.00 0.00 46.02 45.09 2pk4 n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pk4 s LYS 20 N -3.46 3.49 0.40 1.61 1.02 -1.26 -4.83 119.74 116.71 2pk4 s LYS 20 Ca 0.00 -0.26 -0.27 0.00 0.02 0.00 0.00 55.97 55.45 2pk4 s LYS 20 Cb 0.00 -3.06 -0.10 0.00 -0.52 0.00 0.00 37.83 34.15 2pk4 s LYS 20 CO 0.00 0.63 1.47 0.21 -0.92 0.00 0.00 175.35 176.74 2pk4 s LYS 21 N -2.08 3.98 0.09 1.68 2.20 -1.26 -0.24 119.74 124.10 2pk4 s LYS 21 Ca 0.30 2.52 -0.26 0.00 -0.36 0.00 0.00 55.97 58.17 2pk4 s LYS 21 Cb -0.13 -2.87 -0.06 0.00 -1.51 0.00 0.00 37.83 33.26 2pk4 s LYS 21 CO 0.21 -0.62 0.82 0.00 -0.36 0.00 0.00 175.35 175.40 2pk4 s GLN 23 N -0.28 3.76 0.30 0.00 0.74 0.39 -4.70 119.66 119.87 2pk4 s GLN 23 Ca 0.40 1.70 -0.29 0.00 0.05 0.00 0.00 55.36 57.22 2pk4 s GLN 23 Cb -0.22 -2.36 -0.11 0.00 1.10 0.00 0.00 33.01 31.42 2pk4 s GLN 23 CO 0.26 -0.53 1.46 -1.12 -0.55 0.00 0.00 175.29 174.80 2pk4 s SER 24 N -1.46 6.55 0.33 6.67 0.01 -1.26 -4.41 113.70 120.13 2pk4 s SER 24 Ca 0.64 2.81 0.09 0.00 1.31 0.00 0.00 55.95 60.80 2pk4 s SER 24 Cb -0.27 -2.64 0.81 0.00 0.21 0.00 0.00 66.02 64.14 2pk4 s SER 24 CO 0.32 -0.75 1.80 -0.50 0.41 0.00 0.00 173.24 174.52 2pk4 h TRP 25 N 4.31 0.95 -0.00 2.43 4.06 -1.69 -2.19 115.95 123.82 2pk4 h TRP 25 Ca -0.48 0.03 0.00 0.00 2.06 0.00 0.00 58.89 60.50 2pk4 h TRP 25 Cb 1.22 -0.29 0.00 0.00 -1.00 0.00 0.00 29.16 29.10 2pk4 h TRP 25 CO 0.58 0.23 -0.68 -1.13 -3.56 0.00 0.00 178.44 173.88 2pk4 n SER 26 N -4.69 0.69 -4.76 -3.49 3.41 -1.26 -4.55 113.62 98.96 2pk4 n SER 26 Ca 0.22 -0.53 -0.40 0.00 -0.26 0.00 0.00 58.87 57.90 2pk4 n SER 26 Cb 0.59 0.52 -0.05 0.00 -0.26 0.00 0.00 64.21 65.01 2pk4 n SER 26 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2pk4 s SER 27 N -2.99 7.35 -0.20 4.04 0.15 -0.83 -4.91 113.70 116.30 2pk4 s SER 27 Ca 0.10 2.19 0.16 0.00 0.70 0.00 0.00 55.95 59.10 2pk4 s SER 27 Cb 0.17 -2.62 0.64 0.00 -1.71 0.00 0.00 66.02 62.50 2pk4 s SER 27 CO 0.76 -0.08 1.55 0.23 1.20 0.00 0.00 173.24 176.90 2pk4 n MET 28 N 1.31 3.63 -4.00 5.44 0.00 -1.26 -4.84 117.12 117.41 2pk4 n MET 28 Ca -0.01 -2.97 -0.23 0.00 0.00 0.00 0.00 57.70 54.49 2pk4 n MET 28 Cb 0.45 -2.01 -0.17 0.00 0.00 0.00 0.00 33.22 31.50 2pk4 n MET 28 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 175.97 175.89 2pk4 s THR 29 N -2.82 0.60 0.10 2.03 -1.32 -1.26 -2.84 115.64 110.13 2pk4 s THR 29 Ca 0.47 -0.08 0.17 0.00 -1.21 0.00 0.00 61.69 61.04 2pk4 s THR 29 Cb 0.37 -0.67 0.10 0.00 -1.51 0.00 0.00 72.50 70.79 2pk4 s THR 29 CO 0.11 0.27 1.65 1.55 -2.21 0.00 0.00 174.62 175.99 2pk4 h PRO 30 N 7.77 0.00 -5.08 7.08 0.13 -1.86 -3.47 132.00 136.57 2pk4 h PRO 30 Ca -0.29 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.20 2pk4 h PRO 30 Cb 1.14 0.00 -0.19 0.00 0.13 0.00 0.00 31.00 32.08 2pk4 h PRO 30 CO 0.38 0.44 -0.59 -1.01 -0.23 0.00 0.00 178.00 176.99 2pk4 s HIS 31 N -3.43 3.16 0.21 1.56 3.76 -1.25 -4.98 115.29 114.32 2pk4 s HIS 31 Ca 0.01 -0.15 -0.24 0.00 -0.15 0.00 0.00 55.06 54.53 2pk4 s HIS 31 Cb 0.10 -2.19 -0.08 0.00 1.11 0.00 0.00 32.58 31.52 2pk4 s HIS 31 CO 0.71 -0.12 0.80 -0.98 -0.85 0.00 0.00 174.74 174.29 2pk4 s ARG 32 N 1.12 4.50 0.25 1.40 3.03 -1.13 -4.36 118.95 123.75 2pk4 s ARG 32 Ca 0.05 1.12 -0.21 0.00 2.03 0.00 0.00 55.73 58.72 2pk4 s ARG 32 Cb -0.14 -3.08 0.05 0.00 -1.03 0.00 0.00 34.95 30.75 2pk4 s ARG 32 CO 0.03 0.47 0.88 -3.38 -1.13 0.00 0.00 175.30 172.18 2pk4 s HIS 33 N -1.33 -0.03 -1.78 5.89 -3.43 -1.26 -5.06 115.29 108.29 2pk4 s HIS 33 Ca 0.40 -0.42 0.16 0.00 -0.80 0.00 0.00 55.06 54.40 2pk4 s HIS 33 Cb -0.21 0.72 0.27 0.00 -1.43 0.00 0.00 32.58 31.93 2pk4 s HIS 33 CO 0.25 -1.13 1.18 1.04 -2.00 0.00 0.00 174.74 174.07 2pk4 n GLN 34 N -0.54 1.94 -1.47 -0.38 6.02 -1.26 -4.79 117.38 116.90 2pk4 n GLN 34 Ca -0.05 -1.84 -0.40 0.00 -0.01 0.00 0.00 57.00 54.70 2pk4 n GLN 34 Cb 0.60 -1.35 -0.02 0.00 1.02 0.00 0.00 30.24 30.49 2pk4 n GLN 34 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2pk4 n LYS 35 N 0.97 3.03 -4.29 -1.09 4.01 -1.26 -4.66 118.16 114.86 2pk4 n LYS 35 Ca 0.13 -2.33 -0.29 0.00 -0.51 0.00 0.00 58.31 55.31 2pk4 n LYS 35 Cb 0.46 -3.03 -0.11 0.00 -0.51 0.00 0.00 35.03 31.84 2pk4 n LYS 35 CO 0.00 0.00 0.00 0.95 -1.11 0.00 0.00 177.40 177.24 2pk4 s THR 37 N 2.95 2.97 0.65 -0.18 -4.23 -1.26 -4.73 115.64 111.81 2pk4 s THR 37 Ca 0.56 -1.51 0.30 0.00 -1.18 0.00 0.00 61.69 59.87 2pk4 s THR 37 Cb 0.15 -2.39 0.32 0.00 1.34 0.00 0.00 72.50 71.93 2pk4 s THR 37 CO -0.06 0.06 1.95 -0.65 -0.54 0.00 0.00 174.62 175.38 2pk4 h PRO 38 N 3.57 0.00 -0.16 3.99 0.11 -1.79 1.44 132.00 139.16 2pk4 h PRO 38 Ca -0.49 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.45 2pk4 h PRO 38 Cb 1.17 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.28 2pk4 h PRO 38 CO 0.48 0.00 -0.61 1.49 -0.21 0.00 0.00 178.00 179.15 2pk4 h GLU 39 N 0.00 0.54 0.00 1.05 4.81 -1.94 -2.69 114.58 116.35 2pk4 h GLU 39 Ca 0.04 -0.37 -0.25 0.00 -0.13 0.00 0.00 59.36 58.64 2pk4 h GLU 39 Cb 0.71 0.06 -0.04 0.00 0.63 0.00 0.00 28.75 30.11 2pk4 h GLU 39 CO -0.00 0.99 -1.44 -0.91 -0.73 0.00 0.00 179.01 176.92 2pk4 h ASN 40 N 0.40 0.00 -2.26 1.04 2.35 0.77 -3.42 115.58 114.47 2pk4 h ASN 40 Ca -0.01 0.00 -0.58 0.00 -0.55 0.00 0.00 56.30 55.16 2pk4 h ASN 40 Cb 1.17 0.00 -0.39 0.00 0.05 0.00 0.00 38.32 39.16 2pk4 h ASN 40 CO 0.11 0.97 -1.00 -1.22 -1.65 0.00 0.00 177.43 174.64 2pk4 n TYR 41 N -3.14 -0.45 0.25 1.19 4.02 0.41 -4.96 117.16 114.47 2pk4 n TYR 41 Ca -0.11 -3.46 0.13 0.00 -0.01 0.00 0.00 57.90 54.45 2pk4 n TYR 41 Cb 1.00 -0.01 0.63 0.00 -0.02 0.00 0.00 39.34 40.94 2pk4 n TYR 41 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 176.86 174.85 2pk4 h PRO 42 N 5.01 0.00 0.00 -0.72 0.13 -1.73 -2.69 132.00 132.00 2pk4 h PRO 42 Ca 0.19 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 65.15 2pk4 h PRO 42 Cb 0.89 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.98 2pk4 h PRO 42 CO 0.43 0.00 -2.11 0.09 -0.23 0.00 0.00 178.00 176.17 2pk4 n ASN 43 N -2.38 0.07 0.25 1.44 5.03 -1.26 -4.63 115.26 113.77 2pk4 n ASN 43 Ca -0.01 0.03 0.09 0.00 0.87 0.00 0.00 54.58 55.56 2pk4 n ASN 43 Cb 0.10 1.43 0.66 0.00 -1.02 0.00 0.00 39.78 40.95 2pk4 n ASN 43 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 2pk4 h ALA 44 N 1.54 2.01 -0.44 5.41 0.00 -1.87 -3.47 119.26 122.44 2pk4 h ALA 44 Ca -0.25 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2pk4 h ALA 44 Cb 1.57 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.36 2pk4 h ALA 44 CO 0.02 -0.04 0.00 0.41 0.00 0.00 0.00 179.25 179.64 2pk4 n GLY 45 N -1.54 0.77 2.74 0.00 0.00 -1.26 -4.74 105.19 101.17 2pk4 n GLY 45 Ca -0.02 -0.69 -0.42 0.00 0.00 0.00 0.00 46.02 44.89 2pk4 n GLY 45 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2pk4 n LEU 46 N -0.22 6.80 -4.73 0.99 4.32 -1.26 -4.85 117.00 118.05 2pk4 n LEU 46 Ca 0.00 -4.11 -0.24 0.00 -0.02 0.00 0.00 56.01 51.64 2pk4 n LEU 46 Cb 0.44 -1.65 -0.06 0.00 -1.62 0.00 0.00 43.42 40.53 2pk4 n LEU 46 CO 0.00 1.08 -0.26 -0.89 -1.22 0.00 0.00 177.39 176.10 2pk4 s THR 47 N 3.24 4.01 0.00 -5.08 2.01 -1.26 -4.51 115.64 114.04 2pk4 s THR 47 Ca 0.47 -1.51 0.00 0.00 0.31 0.00 0.00 61.69 60.97 2pk4 s THR 47 Cb 0.14 -3.11 0.00 0.00 0.01 0.00 0.00 72.50 69.54 2pk4 s THR 47 CO -0.08 -0.27 0.00 0.23 -0.69 0.00 0.00 174.62 173.81 2pk4 n MET 48 N -0.74 0.00 -1.35 4.92 2.81 -1.26 -3.00 117.12 118.50 2pk4 n MET 48 Ca -0.08 0.00 -0.05 0.00 -1.81 0.00 0.00 57.70 55.76 2pk4 n MET 48 Cb 0.57 0.00 0.11 0.00 -0.71 0.00 0.00 33.22 33.19 2pk4 n MET 48 CO 0.00 0.00 0.00 0.27 1.51 0.00 0.00 175.97 177.75 2pk4 n ASN 49 N -0.29 2.80 -4.85 7.83 6.94 -1.26 -2.02 115.26 124.41 2pk4 n ASN 49 Ca 0.00 -3.55 -0.32 0.00 -0.02 0.00 0.00 54.58 50.69 2pk4 n ASN 49 Cb 0.00 -0.44 -0.04 0.00 -2.36 0.00 0.00 39.78 36.94 2pk4 n ASN 49 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 2pk4 s TYR 50 N -3.11 3.43 0.23 -2.53 2.02 -1.16 -4.58 117.35 111.64 2pk4 s TYR 50 Ca 0.42 1.35 -0.32 0.00 -0.37 0.00 0.00 57.07 58.15 2pk4 s TYR 50 Cb 0.38 -2.68 -0.12 0.00 -0.40 0.00 0.00 41.96 39.14 2pk4 s TYR 50 CO -0.04 -0.22 1.66 0.00 -1.57 0.00 0.00 175.55 175.38 2pk4 n ARG 52 N 3.35 0.19 -3.18 0.00 5.12 -0.69 -4.82 116.66 116.63 2pk4 n ARG 52 Ca 0.14 -1.19 -0.20 0.00 -1.93 0.00 0.00 57.85 54.67 2pk4 n ARG 52 Cb 0.35 1.03 -0.06 0.00 -1.16 0.00 0.00 32.46 32.61 2pk4 n ARG 52 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 2pk4 n ASN 53 N -2.32 -1.20 0.17 0.55 5.15 -1.26 -1.58 115.26 114.76 2pk4 n ASN 53 Ca 0.02 -2.59 0.04 0.00 -0.60 0.00 0.00 54.58 51.45 2pk4 n ASN 53 Cb 0.23 0.09 0.25 0.00 -0.53 0.00 0.00 39.78 39.81 2pk4 n ASN 53 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 2pk4 h PRO 54 N 5.16 0.00 -0.25 1.20 0.13 -1.95 -3.31 132.00 132.98 2pk4 h PRO 54 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 2pk4 h PRO 54 Cb 0.96 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.09 2pk4 h PRO 54 CO 0.30 0.45 0.00 -0.40 -0.23 0.00 0.00 178.00 178.12 2pk4 n ASP 55 N -3.50 2.04 -1.19 1.44 5.75 -1.26 -4.97 116.55 114.85 2pk4 n ASP 55 Ca 0.00 -1.81 -0.14 0.00 -0.01 0.00 0.00 54.79 52.83 2pk4 n ASP 55 Cb 0.58 -0.16 -0.05 0.00 -1.03 0.00 0.00 41.12 40.46 2pk4 n ASP 55 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2pk4 n ALA 56 N 0.57 -0.26 -0.86 2.12 0.00 -1.25 -4.98 120.51 115.86 2pk4 n ALA 56 Ca 0.16 0.20 -0.30 0.00 0.00 0.00 0.00 53.44 53.50 2pk4 n ALA 56 Cb 0.37 -1.57 0.26 0.00 0.00 0.00 0.00 19.45 18.51 2pk4 n ALA 56 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2pk4 s ASP 57 N -2.75 0.31 0.38 0.00 -1.08 -1.26 -4.92 116.67 107.35 2pk4 s ASP 57 Ca 0.00 0.71 0.27 0.00 -0.52 0.00 0.00 52.55 53.01 2pk4 s ASP 57 Cb 0.00 -0.99 0.96 0.00 -1.46 0.00 0.00 42.92 41.43 2pk4 s ASP 57 CO 0.00 -4.50 1.80 0.07 0.52 0.00 0.00 175.17 173.05 2pk4 h LYS 58 N -2.84 0.00 -2.32 4.34 2.10 -1.94 -3.47 116.57 112.44 2pk4 h LYS 58 Ca -0.45 0.00 0.18 0.00 -2.00 0.00 0.00 60.65 58.39 2pk4 h LYS 58 Cb 1.31 0.00 -0.08 0.00 -0.90 0.00 0.00 32.23 32.56 2pk4 h LYS 58 CO 0.32 0.00 0.51 0.20 -2.00 0.00 0.00 179.45 178.48 2pk4 s GLY 60 N -3.88 -0.20 0.57 0.07 0.00 -1.18 -4.21 107.32 98.48 2pk4 s GLY 60 Ca 0.05 0.10 -0.19 0.00 0.00 0.00 0.00 44.72 44.67 2pk4 s GLY 60 CO 0.53 0.19 1.20 2.56 0.00 0.00 0.00 173.10 177.58 2pk4 s PRO 61 N -3.14 3.12 0.39 2.90 0.05 -1.25 -4.84 135.00 132.22 2pk4 s PRO 61 Ca 0.13 1.81 -0.15 0.00 0.05 0.00 0.00 61.00 62.84 2pk4 s PRO 61 Cb -0.01 -2.00 0.06 0.00 0.05 0.00 0.00 34.50 32.59 2pk4 s PRO 61 CO 0.02 -1.08 0.79 1.67 0.05 0.00 0.00 177.00 178.45 2pk4 s TRP 62 N -1.60 0.14 0.19 0.56 1.48 -0.62 -1.12 118.94 117.97 2pk4 s TRP 62 Ca 0.75 -0.82 -0.21 0.00 -1.06 0.00 0.00 56.10 54.77 2pk4 s TRP 62 Cb -0.30 0.84 0.05 0.00 -1.16 0.00 0.00 33.47 32.90 2pk4 s TRP 62 CO 0.33 -1.58 0.59 0.00 -4.06 0.00 0.00 176.95 172.23 2pk4 s PHE 64 N -3.81 2.46 -0.04 0.00 0.08 -1.26 -2.69 117.98 112.72 2pk4 s PHE 64 Ca 0.05 1.56 -0.01 0.00 0.12 0.00 0.00 56.93 58.64 2pk4 s PHE 64 Cb -0.02 -3.31 -0.04 0.00 -0.57 0.00 0.00 43.02 39.09 2pk4 s PHE 64 CO -0.07 -1.96 0.05 0.99 -0.10 0.00 0.00 175.22 174.14 2pk4 s THR 65 N -2.04 4.61 -1.92 0.64 2.01 -0.34 0.15 115.64 118.75 2pk4 s THR 65 Ca 0.71 -0.33 0.21 0.00 0.31 0.00 0.00 61.69 62.59 2pk4 s THR 65 Cb -0.25 -3.04 0.57 0.00 0.01 0.00 0.00 72.50 69.79 2pk4 s THR 65 CO 0.38 0.45 1.64 0.35 -0.69 0.00 0.00 174.62 176.76 2pk4 n THR 66 N 1.56 0.05 -2.73 -0.82 -2.24 -1.15 -4.57 114.28 104.39 2pk4 n THR 66 Ca -0.16 0.01 -0.43 0.00 -2.27 0.00 0.00 64.05 61.21 2pk4 n THR 66 Cb 0.53 -0.68 -0.03 0.00 -2.10 0.00 0.00 70.33 68.05 2pk4 n THR 66 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2pk4 s ASP 67 N -2.08 6.58 0.40 3.42 -1.08 -1.26 -4.79 116.67 117.86 2pk4 s ASP 67 Ca 0.30 0.31 0.17 0.00 -0.52 0.00 0.00 52.55 52.81 2pk4 s ASP 67 Cb 0.14 -2.49 1.06 0.00 -1.46 0.00 0.00 42.92 40.17 2pk4 s ASP 67 CO 0.25 -1.11 1.83 -0.65 0.52 0.00 0.00 175.17 176.01 2pk4 h PRO 68 N 9.06 0.42 0.00 4.34 0.11 -1.94 0.39 132.00 144.38 2pk4 h PRO 68 Ca -0.23 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 65.76 2pk4 h PRO 68 Cb 1.07 -0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.07 2pk4 h PRO 68 CO 1.06 0.28 -0.45 0.77 -0.21 0.00 0.00 178.00 179.46 2pk4 h SER 69 N 0.44 0.00 -3.66 -2.05 0.02 -1.93 -3.40 113.55 102.96 2pk4 h SER 69 Ca 0.51 0.00 -0.68 0.00 -0.84 0.00 0.00 61.79 60.78 2pk4 h SER 69 Cb 1.23 0.00 -0.36 0.00 0.14 0.00 0.00 62.40 63.41 2pk4 h SER 69 CO -0.22 0.45 -0.67 -0.69 -1.14 0.00 0.00 176.83 174.56 2pk4 s VAL 70 N -3.68 2.74 0.10 2.27 1.01 0.14 -4.99 120.40 118.00 2pk4 s VAL 70 Ca -0.01 -1.96 -0.26 0.00 0.00 0.00 0.00 61.98 59.74 2pk4 s VAL 70 Cb 0.12 -2.83 -0.11 0.00 0.00 0.00 0.00 36.38 33.56 2pk4 s VAL 70 CO 0.71 -0.46 1.67 -0.09 0.00 0.00 0.00 175.10 176.93 2pk4 h ARG 71 N 7.85 -0.39 -2.92 2.72 2.43 -1.79 -3.33 114.38 118.96 2pk4 h ARG 71 Ca -0.12 0.03 -0.09 0.00 -0.81 0.00 0.00 59.98 58.99 2pk4 h ARG 71 Cb 1.04 0.09 -0.18 0.00 -0.42 0.00 0.00 29.97 30.50 2pk4 h ARG 71 CO 0.57 -0.26 -0.12 1.67 -1.51 0.00 0.00 179.97 180.32 2pk4 s TRP 72 N -6.11 -0.28 0.08 2.20 1.48 -1.26 -1.19 118.94 113.86 2pk4 s TRP 72 Ca -0.15 0.34 -0.07 0.00 -1.06 0.00 0.00 56.10 55.15 2pk4 s TRP 72 Cb 0.07 0.20 -0.01 0.00 -1.16 0.00 0.00 33.47 32.57 2pk4 s TRP 72 CO 0.65 -0.52 0.15 -1.21 -4.06 0.00 0.00 176.95 171.96 2pk4 s GLU 73 N -1.99 0.79 0.69 3.25 2.02 -1.09 -4.95 118.70 117.41 2pk4 s GLU 73 Ca -0.08 -0.98 -0.12 0.00 0.02 0.00 0.00 54.97 53.80 2pk4 s GLU 73 Cb -0.02 0.31 0.01 0.00 0.10 0.00 0.00 34.13 34.53 2pk4 s GLU 73 CO 0.01 -0.23 1.07 0.71 0.02 0.00 0.00 175.26 176.84 2pk4 s TYR 74 N -3.78 2.94 0.58 1.61 2.02 -1.26 -2.17 117.35 117.30 2pk4 s TYR 74 Ca 0.05 1.48 -0.06 0.00 -0.37 0.00 0.00 57.07 58.17 2pk4 s TYR 74 Cb 0.05 -2.96 0.01 0.00 -0.40 0.00 0.00 41.96 38.65 2pk4 s TYR 74 CO -0.10 -1.35 0.89 0.00 -1.57 0.00 0.00 175.55 173.42 2pk4 n ASN 76 N -2.56 3.30 -4.89 0.00 4.05 -0.44 -4.28 115.26 110.44 2pk4 n ASN 76 Ca 0.04 -2.44 -0.30 0.00 0.45 0.00 0.00 54.58 52.33 2pk4 n ASN 76 Cb 0.57 -0.61 -0.04 0.00 1.23 0.00 0.00 39.78 40.94 2pk4 n ASN 76 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 2pk4 s LEU 77 N -0.89 4.05 0.12 1.20 1.43 -1.26 -5.01 118.68 118.32 2pk4 s LEU 77 Ca 0.15 0.89 0.07 0.00 -1.03 0.00 0.00 54.13 54.21 2pk4 s LEU 77 Cb 0.13 -3.70 -0.04 0.00 0.03 0.00 0.00 46.19 42.61 2pk4 s LEU 77 CO 0.03 -0.20 -0.08 -0.54 0.23 0.00 0.00 176.35 175.79 2pk4 s LYS 78 N -3.35 2.17 0.00 1.70 -0.14 -1.26 -4.96 119.74 113.90 2pk4 s LYS 78 Ca 0.47 -1.04 0.00 0.00 -1.36 0.00 0.00 55.97 54.04 2pk4 s LYS 78 Cb -0.11 -2.31 0.00 0.00 -1.68 0.00 0.00 37.83 33.73 2pk4 s LYS 78 CO 0.27 0.50 0.42 1.63 -0.76 0.00 0.00 175.35 177.40 2pk4 n LYS 79 N 0.56 0.00 -0.91 1.68 4.76 -1.26 0.11 118.16 123.09 2pk4 n LYS 79 Ca -0.13 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.31 2pk4 n LYS 79 Cb 0.53 -1.47 0.00 0.00 -1.84 0.00 0.00 35.03 32.25 2pk4 n LYS 79 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03